smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccccc1Br 4810540 VRLXWTNMPNMVDQ-HXUWFJFHSA-N 397.316 5.671 30 50 GKEA Cc1ccc(C(=O)/C=C/c2oc3cc(C)ccc3c2C)c(OCc2ccccc2)c1 5342940 MCWRYVUUUWBCFM-BUHFOSPRSA-N 396.486 6.833 30 50 GKEA N#CCCn1cc(C(=O)Oc2ccc(-c3ccccc3)cc2)c(-c2ccccc2)n1 3356866 UKWPQZSWRSOULT-UHFFFAOYSA-N 393.446 5.350 30 50 GKEA Cc1cc(C)c(C(=O)/C(=C/c2cccc3ccccc23)c2ccccc2)c(=O)[nH]1 4009874 CKQGWRAZXIRYKQ-XQNSMLJCSA-N 379.459 5.568 30 50 GKEA CCCCCCCCOc1cc(C=O)c(OCCCCCCCC)cc1C=O 100313481 HBPJKNOOUOGSOG-UHFFFAOYSA-N 390.564 6.790 30 50 GKEA CCCCCCCCCCCCCCCCCCSc1ccccc1NN 100853194 WDZKIBSQDJBLEK-UHFFFAOYSA-N 392.697 8.326 30 50 GKEA N#Cc1ccc(Oc2ccc(OC(=O)c3ccc(Br)cc3)cc2)cc1 777996 HJMIVTMVDMDQED-UHFFFAOYSA-N 394.224 5.332 30 50 GKEA Cc1ccc(C(=O)Nc2scc(-c3ccc(Cl)cc3Cl)c2C#N)o1 1055965 AXFWAUPAYNRBOG-UHFFFAOYSA-N 377.252 5.747 30 50 GKEA N#Cc1ccc(-c2ccc(Cl)cc2)n(Cc2ccc(Cl)c(Cl)c2)c1=O 1402906 VWWPYALJXNCFCM-UHFFFAOYSA-N 389.669 5.395 30 50 GKEA O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(/C=N/c2ccc(F)cc2)cc1 2702064 WTRSNEROJQVXIL-ULEDHRJNSA-N 379.818 5.849 30 50 GKEA Cc1cc2c(cc1C)[n+](CC(=O)c1ccc(Cl)cc1)cn2Cc1ccccc1 4542269 ZNHOJKNNZDVMTR-UHFFFAOYSA-N 389.906 5.130 30 50 GKEA O=[N+]([O-])c1ccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 32691006 WKGCFYFCVZCGJF-JLPGSUDCSA-N 395.422 5.165 30 50 GKEA C=C[C@H]1Oc2ccc([N+](=O)[O-])cc2NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2 899043 WWCNDPKLTWGVMS-LJQANCHMSA-N 396.487 5.220 30 50 GKEA CCCCCCCC/C=C/CCCCCCCC(=O)N(CCCC)CCCC 111392722 YMGHPIVBMBXPCR-FOCLMDBBSA-N 393.700 8.453 30 50 GKEA CCCCCCCCOB(OCCCCCCCC)OCCCCCCCC 169809993 DTBRTYHFHGNZFX-UHFFFAOYSA-N 398.481 8.103 30 50 GKEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@@H]4CC[C@@]3(C)C2=O)c(C)n1 229826018 VFYSTCQWVDOPQD-JNVFMFTRSA-N 390.527 5.036 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 255250104 NYOXRYYXRWJDKP-QGDOURIFSA-N 384.648 7.597 30 50 GKEA endogenous Cc1cc([N+](=O)[O-])c(-c2ccc(/C=C3/Sc4ccccc4C3=O)o2)cc1Cl 809281 RZTZWTUZTLQBOJ-DJKKODMXSA-N 397.839 6.146 30 50 GKEA COc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)c1 975451 TXWICOHHEWHAAY-QHCPKHFHSA-N 383.491 6.049 30 50 GKEA C=CCn1c2ccccc2c2nnc(SCc3c(F)cccc3Cl)nc21 1424511 AKYVLMAWFYASPK-UHFFFAOYSA-N 384.867 5.250 30 50 GKEA CCCCCCCCCCCCOCCOCCCCCCCCCCCC 101017989 PISUYKADQNVTGH-UHFFFAOYSA-N 398.716 8.861 30 50 GKEA CC(=O)Nc1ccc(/N=C/c2ccc(/C=N/c3ccc(NC(C)=O)cc3)cc2)cc1 1465048 MKWAIYFJKLKGJK-RYQLWAFASA-N 398.466 5.105 30 50 GKEA COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(OC(=O)c2cccs2)c1 4279047 INKXQKZFTKKXAV-IZZDOVSWSA-N 398.867 5.525 30 50 GKEA Cc1ccccc1Cn1c(/N=C(\O)c2ccc(Cl)cc2)nc2ccccc21 12436703 LQMBNJVSPLWDRU-UHFFFAOYSA-N 375.859 5.683 30 50 GKEA CCOc1ccccc1/N=C/c1cc(Br)cc(Br)c1O 100221241 DLVBKTVWLZHGJL-GIJQJNRQSA-N 399.082 5.067 30 50 GKEA CCCCCCCCCc1ccc(-c2ccc(-c3ccc(C#N)cc3)cc2)cc1 299738078 WTJUZTSSZCBZCI-UHFFFAOYSA-N 381.563 8.185 30 50 GKEA in-vitro Cc1cc(C)cc(N=C(O)[C@H](c2ccccc2)N2CCC(n3cccn3)CC2)c1 328589889 LUQXUAOQBSBWMR-QHCPKHFHSA-N 388.515 5.166 30 50 GKEA CCOc1cc(Br)c(F)cc1N=C(O)c1oc(CC(C)C)nc1C 328594872 FCZHEDPUDDGBED-UHFFFAOYSA-N 399.260 5.118 30 50 GKEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCc1ccccc1 4674731 KFGMXDDIMQZCQX-UHFFFAOYSA-N 382.511 5.665 30 50 GKEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cccc(C(F)(F)F)c1 6830260 MUNWOKDJWVCPFM-UHFFFAOYSA-N 394.400 5.992 30 50 GKEA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1cccs1)C2=O 118915847 IWWSCPLMANPYFX-IPXLHXPSSA-N 382.569 5.634 30 50 GKEA Cc1cc(Cl)ccc1N=CN(C)SN(C)C=Nc1ccc(Cl)cc1C 257358521 UYJZGLGFNRHHFM-UHFFFAOYSA-N 395.359 6.057 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(Br)cc1 756500 APHHLZHXKVMCBR-FQEVSTJZSA-N 397.316 5.671 30 50 GKEA Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2F)cc1 1077126 SCMSLUAOQWQNCY-WXTAPIANSA-N 398.481 6.114 30 50 GKEA CC(C)(C)c1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1 2847729 SCBCHAMADMBIGJ-VWLOTQADSA-N 397.543 6.851 30 50 GKEA CCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1 242547836 KVKDTXQRPCOZPE-IYARVYRRSA-N 379.475 6.381 30 50 GKEA in-vitro C/C(C=Nn1c(S)nnc1-c1ccc(C(C)(C)C)cc1)=C\c1ccccc1 252429525 ZOTVILGFFUSLAH-GHFXUULHSA-N 376.529 5.469 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2 4406264 YTJHHAYQGFRZDT-JOCHJYFZSA-N 398.909 6.318 30 50 GKEA C/C(=N/Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(O)cc1 4595639 LFPIXOGEWFJVKC-PKAZHMFMSA-N 380.451 5.352 30 50 GKEA CCCCCCCCCCCCCCCCCCNS(=O)(=O)NCCC 38151177 VOJRCUXNIZFQKR-UHFFFAOYSA-N 390.678 6.082 30 50 GKEA in-vivo Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(-c2ccccc2)n1-c1ccccc1 5090873 JWXVSXZOLMWMFO-UHFFFAOYSA-N 389.454 5.915 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)OC 85913232 MSVLAXSCPVNLFM-DEOSSOPVSA-N 398.672 7.732 30 50 GKEA biogenic O=C1C(c2ccccc2)=C(Nc2ccc(OC(F)(F)F)cc2)c2ccccc21 2549977 PJCPBWIXCGWHBG-UHFFFAOYSA-N 381.353 5.762 30 50 GKEA C=CCNC(=S)Nc1ccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 5498636 HSNXMUNSHASGIY-UHFFFAOYSA-N 396.299 5.077 30 50 GKEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1cccc2ccccc12 639675 IPBSYUBNOSQJOF-UHFFFAOYSA-N 376.463 6.127 30 50 GKEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C1=C(C2)C(=O)CC(C)(C)C1 755019 CMTAJVRKMTXVEG-UHFFFAOYSA-N 383.919 5.837 30 50 GKEA CCCCCCCCOP(=O)(OCCCCCCCC)c1ccccc1 95704931 HAKMAMKAFTZXOZ-UHFFFAOYSA-N 382.525 7.259 30 50 GKEA N#C[C@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccc(F)cc2)cc1 1403122 QTSIFHDNKNOOTD-FQEVSTJZSA-N 394.243 5.475 30 50 GKEA biogenic O=C(Nc1ccccc1)ON=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 2897948 ASBUPUNOTILGCM-UHFFFAOYSA-N 385.250 5.995 30 50 GKEA CC(C)c1ccc(-c2c(C#N)c(N)nc3c2CCCCCCCCCC3)cc1 18122059 CNASMXBCXQUXTO-UHFFFAOYSA-N 375.560 6.545 30 50 GKEA CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 256450186 OWYXOXZSAKVGHJ-UQTVJCQBSA-N 396.659 7.619 30 50 GKEA Cc1cc(C(=O)/C=C\c2ccc(COc3ccc(Cl)cc3Cl)o2)n(C)n1 6527847 LZLSFNWAYSKZOC-SREVYHEPSA-N 391.254 5.103 30 50 GKEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccccc1Cl 9013465 CRMNGQHIUWXOQU-FQEVSTJZSA-N 397.902 5.499 30 50 GKEA CO[C@@H]1C[C@@H]2C[C@@H]3[C@@H]4C[C@H](C)C5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=C(C)O1 71770176 RWAIOIQFEQSYIM-KCEPBMKESA-N 384.560 5.657 30 50 GKEA C#CC(CC)(CC)NC(=O)c1cc(-c2ccncc2)nc2c(C)c(Cl)ccc12 1068251 KBJIWSFHGXKEBO-UHFFFAOYSA-N 391.902 5.180 30 50 GKEA C/C(=N\N=C(/C)c1ccc(-c2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 4947592 LCLPMJFCNUVGJT-VFIVCBTMSA-N 388.514 7.254 30 50 GKEA CCN(CC)c1ccc(/C=C2\S/C(=N/c3cccc(Cl)c3C)NC2=O)cc1 4953388 HFBIZSATLONXED-UYRXBGFRSA-N 399.947 5.386 30 50 GKEA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cn1 245238832 BLUXDDQLXIXNPG-JDBRJUSWSA-N 380.576 5.898 30 50 GKEA Cc1nn(C)cc1C(=O)/C=C\c1ccc(COc2ccc(Cl)c(Cl)c2)o1 30851978 WPWLOTSZPXIEQX-VURMDHGXSA-N 391.254 5.103 30 50 GKEA COc1cccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c1OC 727631 WKKCIVQQDFHVRG-XMMPIXPASA-N 385.463 5.530 30 50 GKEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1ccc(F)c(Cl)c1 253428998 RTRBQCXIWDTMSI-LAUBAEHRSA-N 386.850 5.107 30 50 GKEA CC[C@H](OC(=O)C(c1ccccc1)c1ccccc1)/C(O)=N/Cc1ccccc1 328592492 YHYOELRIXPSKTD-QFIPXVFZSA-N 387.479 5.297 30 50 GKEA COc1cc(N/C(S)=N/c2cccc(Cl)c2Cl)c(OC)cc1Cl 8682654 PBEOUVYZLMDXFY-UHFFFAOYSA-N 391.707 5.693 30 50 GKEA C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(=O)c1cc(CCc2ccccc2)no1 15002749 GHMXPYUAWGEHDS-VXKWHMMOSA-N 376.500 5.141 30 50 GKEA COc1ccc2cc(CN3CCC[C@@H](C#N)C3)c(-c3ccc(Cl)cc3)nc2c1 72440800 MRZOBKDMGCYDDG-INIZCTEOSA-N 391.902 5.299 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257157308 QNTASHOAVRSLMD-RGSXFUIHSA-N 399.663 7.858 30 50 GKEA N#CCCN(c1ccccc1)c1nc(-c2ccccc2)c(-c2ccccc2)s1 2931239 PUPXAPQFOHRXCK-UHFFFAOYSA-N 381.504 6.529 30 50 GKEA CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3ccccc3F)cc2)cc1 4828774 VOKAUGRLRKAITH-OVCLIPMQSA-N 391.467 5.696 30 50 GKEA CCCCCCCCCCCCCCCC[n+]1cccc(C(=O)NCO)c1 100442039 XDTZTKHSNULETL-UHFFFAOYSA-O 377.593 5.135 30 50 GKEA CCN(CC)CCC[C@H](C)Nc1c(C#N)c(SC)nc2cc(Cl)ccc12 214080792 QZLYWPGQQOQECT-AWEZNQCLSA-N 390.984 5.404 30 50 GKEA C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)/C=C/[C@H](C)C(C)C 248260203 MECHNRXZTMCUDQ-YCEOQHLGSA-N 396.659 7.641 30 50 GKEA O=C(/C=C/c1ccc2c(c1)OCCO2)c1cc(F)ccc1OCc1ccccc1 4772591 NIYHCDRQPFHLCZ-RMKNXTFCSA-N 390.410 5.072 30 50 GKEA C=CCc1cccc(C)c1OCCOCCOc1cccc2ccc(C)nc12 2822832 YTCPWFDXMWFKPS-UHFFFAOYSA-N 377.484 5.055 30 50 GKEA C/C(=N\Nc1cc(-c2ccccc2)nc(C)n1)c1ccc(Br)cc1 4595554 BDILEHLIPLQCTC-YDZHTSKRSA-N 381.277 5.051 30 50 GKEA CCOc1ccc(CC(O)=Nc2cc3ccccc3nc2Br)cc1 328596066 QGXCNIDYUUJKAC-UHFFFAOYSA-N 385.261 5.227 30 50 GKEA CCCCCCOc1ccc(-c2c(C#N)c(=O)oc3c2ccc2ccccc23)cc1 1775938122 JLPHMOMUWNOKIO-UHFFFAOYSA-N 397.474 6.444 30 50 GKEA Cc1ccccc1NC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1ccc(Cl)cc1 1229647 WHDDWTCGGHUKQU-UHFFFAOYSA-N 393.899 5.805 30 50 GKEA N#C[C@@H](c1ccc(Br)cc1)c1ccc(C(=O)c2ccc(F)cc2)cc1 1403121 QTSIFHDNKNOOTD-HXUWFJFHSA-N 394.243 5.475 30 50 GKEA biogenic COc1ccc(OC)c(-c2csc(N/N=C(\C)c3ccc(Cl)cc3)n2)c1 43761301 QSAOJMFQJHPSPQ-WSDLNYQXSA-N 387.892 5.317 30 50 GKEA COc1ccccc1[C@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2 785146 MJZDWFATHGSHEE-XMMPIXPASA-N 384.479 5.553 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 1392493 LFGXZBMLHOHGOR-XMMPIXPASA-N 389.543 5.591 30 50 GKEA O=C1C[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1 4986684 FXKNPLAQRZKULA-JQWIXIFHSA-N 392.307 5.059 30 50 GKEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Oc3ccccc3)c2)cc1 2239418 LXHLHDRDHCMVKM-HZHRSRAPSA-N 386.480 5.591 30 50 GKEA CC1=C(C(=O)OCC(C)C)[C@H](c2cccc3ccccc23)C2=C(CCCC2=O)N1 19774569 UVLZBIXCZAPYBP-QHCPKHFHSA-N 389.495 5.007 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 253534557 XKGJSFZJELCKIZ-LJDQZORVSA-N 394.607 5.936 30 50 GKEA COc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)c1 975452 TXWICOHHEWHAAY-HSZRJFAPSA-N 383.491 6.049 30 50 GKEA COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2ccc(C)cc2)c1 4833907 FRHFDQKGJVHCIP-SDNWHVSQSA-N 390.410 5.258 30 50 GKEA Cc1cc(OCc2ccc(/C=C/C(=O)c3nn(C)cc3Cl)o2)ccc1Cl 6922135 SLYRDJIRRSDYPJ-SOFGYWHQSA-N 391.254 5.103 30 50 GKEA Cn1c(/C(=N/O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)nc2ccccc21 12381541 ZNWIVQSTNQJXTN-NCELDCMTSA-N 379.504 5.101 30 50 GKEA CCCCCCCNC1=C(C(=O)CCC)C(=O)C[C@H](C[C@@H](C)SCC)C1 103015789 SQIZOCJDQMRNKG-QZTJIDSGSA-N 381.626 5.681 30 50 GKEA CSc1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 2325383 RONMMIBOTPNRTD-DJKKODMXSA-N 395.340 5.145 30 50 GKEA CCCCCCCOc1ccc(-c2ccc(C3CCC(CC)CC3)cn2)cc1F 8434871 ZWTBEAZPEVBOIG-UHFFFAOYSA-N 397.578 7.921 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]45O[C@@H]4CCC[C@]5(C)[C@@H]3CC[C@@]12C 257350611 YSHCPAAHOVSKSB-JIMRFQOPSA-N 386.664 7.629 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 257356582 JBSSIYVUAQDIMG-SFPBNPCESA-N 394.643 7.539 30 50 GKEA CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(OC)cc1 4136208 UMCJPBUYEJPOGP-UHFFFAOYSA-N 398.510 6.153 30 50 GKEA O=C(/C=C\Nc1ccc(Br)cc1F)c1ccc(Cl)c(Cl)c1 2325809495 BCUYAHHOFOLJQD-WAYWQWQTSA-N 389.051 5.704 30 50 GKEA CCCCc1sc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1[N+](=O)[O-] 19806063 JCOSTLONBRVJPD-UHFFFAOYSA-N 384.505 5.174 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1cccc(Cl)c1Cl 2337674 RERDGJDHAPOVAN-UFWORHAWSA-N 383.691 5.076 30 50 GKEA C=CCn1c(SCc2cccc(Br)c2)nnc1-c1cccs1 2374020 FIUGLMNDSZZNNW-UHFFFAOYSA-N 392.347 5.247 30 50 GKEA C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 95681706 RXZWAMINHJDYKW-UHFFFAOYSA-N 396.093 5.547 30 50 GKEA Cc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)n(C)n1 253505267 FNOSBAZDWKDDHT-QMPHLWTKSA-N 380.576 5.724 30 50 GKEA CN1/C(=C2\[S+]=C(c3ccccc3)C=C2c2ccccc2)C=Cc2ccccc21 334157433 SRIPEGUWLHTACE-LCUIJRPUSA-N 378.520 5.762 30 50 GKEA O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1cccs1)Nc1ccccc1N2 1068020 YJMNXFXVEFSOHT-IQMFZBJNSA-N 390.483 5.867 30 50 GKEA CCCCc1c(-c2ccc(C#N)s2)[nH]c(-c2ccc(C#N)s2)c1CCCC 2518934 QDGDYYWJBPFSFI-UHFFFAOYSA-N 393.581 6.900 30 50 GKEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@@H]2c1cccc(Cl)c1 19720923 ZUTVWOHPBYHFNM-CTNGQTDRSA-N 389.882 5.382 30 50 GKEA CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)CCCCC 43552983 VUMHYWBWYSPQMM-XZOQPEGZSA-N 399.660 5.886 30 50 GKEA in-vitro O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(O)c1)Nc1ccccc1N2 651667 GCPKPCZKYFAWCT-WNSKOXEYSA-N 388.492 5.433 30 50 GKEA O=C1CCCC2=C1[C@H](c1cccs1)CC(=O)N2c1ccccc1C(F)(F)F 1075753 YYNPTMHJULESLX-LBPRGKRZSA-N 391.414 5.295 30 50 GKEA C=C(C)C(=O)OCCCCCCOc1ccc(/N=N/c2ccc(OC)cc2)cc1 116293022 HWMJTYVELYOWLU-OCOZRVBESA-N 396.487 6.169 30 50 GKEA O=[N+]([O-])c1cc(C=Nc2ccc(Cl)c3cccnc23)c(O)c2ccccc12 952874619 IVGOVGASALBLGF-UHFFFAOYSA-N 377.787 5.406 30 50 GKEA O=C1CCCC2=C1[C@@H](c1cccs1)CC(=O)N2c1ccc(C(F)(F)F)cc1 1079917 HUNDNSHRSQXESW-CQSZACIVSA-N 391.414 5.295 30 50 GKEA CC(C)N(C)c1ccccc1N=C(O)C/N=C(/O)Cc1cccc2ccccc12 328590307 MMQQCKRKZXPZSP-UHFFFAOYSA-N 389.499 5.472 30 50 GKEA Cc1cc(Oc2cccc(C#N)c2C#N)cc(Oc2cccc(C#N)c2C#N)c1 639065 UTEOSFZWKQSUEQ-UHFFFAOYSA-N 376.375 5.066 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257621157 XIWMRKFKSRYSIJ-LDRZEREZSA-N 382.632 7.373 30 50 GKEA O=C1CCCC2=C1[C@@H](c1ccccc1)Nc1ccc(C(=O)c3ccccc3)cc1N2 864940 ICXNYSWSOPJYPJ-RUZDIDTESA-N 394.474 5.503 30 50 GKEA Cc1ccc(-c2cc(C(=O)Nc3sc4c(c3C#N)CCC4)c3ccccc3n2)o1 1073400 FWUTWAFEHDKIES-UHFFFAOYSA-N 399.475 5.477 30 50 GKEA Cc1cc2c(c(C)c1Cl)C(=O)/C(=C/c1ccc(O)c(Br)c1)O2 299738334 WVIQUAUORBVJHZ-AUWJEWJLSA-N 379.637 5.041 30 50 GKEA Cc1ccc(NC(=O)CSc2ccc(/N=C/c3ccccc3O)cc2)cc1C 100102368 MCIAODXGSVFCRQ-ZVHZXABRSA-N 390.508 5.490 30 50 GKEA C/C(=N\Nc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)n1)c1ccccc1 4947462 PRMVGCXEQRRQPU-TURZUDJPSA-N 378.479 5.955 30 50 GKEA N#Cc1c2ccc(OCc3ccc(Br)cc3)cc2n2ccccc12 1403759 SRLPSAQLTPCFTO-UHFFFAOYSA-N 377.241 5.306 30 50 GKEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3cccc4ccccc34)cc2)C1=O 4819875 WZMBZFIXLIWRBH-PXLXIMEGSA-N 399.471 5.088 30 50 GKEA Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1sc(C)c(C)c1C#N 13327158 BSMIARZQPYZBQN-UHFFFAOYSA-N 389.839 5.245 30 50 GKEA CCCCCCCCc1cc[n+](CC(=O)c2ccc(-c3ccccc3)cc2)cc1 97973058 SHSJBJCPZOYQBF-UHFFFAOYSA-N 386.559 6.427 30 50 GKEA CCCCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1 101014269 YULONOFZPCZSJX-UHFFFAOYSA-O 389.648 6.080 30 50 GKEA COc1ccc(C(=O)/C=C/c2ccn(-c3ccc(Br)cc3)c2)cc1 4050931 YSHMGFGGDDPZPU-BIIKFXOESA-N 382.257 5.145 30 50 GKEA Cc1cc(Cl)cc2c1C(=O)/C(=C1/Sc3cc(Cl)cc(C)c3C1=O)S2 4712894 NDDLLTAIKYHPOD-ZCXUNETKSA-N 393.316 6.099 30 50 GKEA aggregator,in-vitro CCOCCC(=O)Nc1cc(Cl)c([C@H](C#N)c2ccc(Cl)cc2)cc1C 4806295 KBWCODMSLSTRNF-QGZVFWFLSA-N 391.298 5.322 30 50 GKEA CC1(C)CC(=O)C=C(Nc2ccc(Cl)cc2NC(=S)Nc2ccccc2)C1 5250063 BQKFHLJENHKKOX-UHFFFAOYSA-N 399.947 5.834 30 50 GKEA CCCCCCCCCCCCCCCCOc1cccc(C(=O)OC)c1 101016497 DGSUCERRDKPGSO-UHFFFAOYSA-N 376.581 7.333 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc(Cl)c1 2306335 XOWCCZFXZDVWJI-DEOSSOPVSA-N 387.910 6.803 30 50 GKEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl 18276070 WDIKJYHNOQCKEE-JOCHJYFZSA-N 394.902 5.503 30 50 GKEA CCCCCCCCOP(=O)(CC(=O)N(C)C)OCCCCCCCC 101020650 PDHZWRRGUNXYMB-UHFFFAOYSA-N 391.533 6.022 30 50 GKEA CCCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 4759484 PUOIIBXWKSTTTO-DEOSSOPVSA-N 390.527 6.087 30 50 GKEA C=CCOc1ccccc1[C@@H]1Nc2ccccc2C(=O)N1c1ccc(OC)cc1 2745537 DVVFINMEGXSAQU-HSZRJFAPSA-N 386.451 5.031 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccccc1Cl 1836676 XBKLLZNRGAWATO-XMMPIXPASA-N 387.910 6.803 30 50 GKEA CCCCCCCCCCCCc1cc(C)cc(-n2nc3ccccc3n2)c1O 2504745 VQMHSKWEJGIXGA-UHFFFAOYSA-N 393.575 6.898 30 50 GKEA CCSc1ncc(/C=N/Nc2c(Cl)cc(C(F)(F)F)cc2Cl)n1C 4002359 NEKVATIRHWNBGP-QPSGOUHRSA-N 397.253 5.304 30 50 GKEA COc1ccccc1C(=O)Oc1ccc(F)cc1C(=O)/C=C/c1ccc(C)cc1 4279006 XCULTDKKGDVAOO-ACCUITESSA-N 390.410 5.258 30 50 GKEA CCCOc1ccc(/C=C2\S/C(=N/c3ccccc3)N(C)C2=O)cc1OCC 4916261 XHCBYQIYAVFTLT-PKEPYMRNSA-N 396.512 5.108 30 50 GKEA Cc1ccc(Nc2nc3ccccn3c(=O)c2/C=N/c2ccc(Cl)cc2)cc1 102303252 IODMVKGXXYKLFG-ZVHZXABRSA-N 388.858 5.151 30 50 GKEA Cc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n(C)n1 118916356 FNOSBAZDWKDDHT-KCPBDRDDSA-N 380.576 5.724 30 50 GKEA CC1(C)OB(c2cc(Cl)c3ccn([Si](C)(C)C(C)(C)C)c3c2)OC1(C)C 169936397 DWJFWJLFXHFVQO-UHFFFAOYSA-N 391.824 5.447 30 50 GKEA in-vitro CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1848443677 OWYXOXZSAKVGHJ-IZFYXNDDSA-N 396.659 7.619 30 50 GKEA O=C(N(Cc1ccccc1)Cc1ccccc1)C(F)(F)C(F)(F)C(F)(F)F 1805399 TXQXNUAFOCPVSY-UHFFFAOYSA-N 393.302 5.048 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 18324834 SKLVBYAAVLSDGU-JOCHJYFZSA-N 391.471 5.434 30 50 GKEA Clc1ccc(/C=N/Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 25580569 IPZWSMLARZZTFM-PGGKNCGUSA-N 399.306 6.111 30 50 GKEA CCCC[Sn](CCCC)(CCCC)c1ccc(C#N)nc1 169822455 KPMGHGRBAIONIG-UHFFFAOYSA-N 393.163 5.009 30 50 GKEA N#C[C@]1(c2ccccc2)C/C(=C/c2ccsc2)C(=O)/C(=C/c2ccsc2)C1 253415770 BFNAXOJGNSTFOI-CJVKDTSJSA-N 387.529 6.101 30 50 GKEA CC(C)C(O)=Nc1cccc(N=C(O)c2ccnc(N3CCC[C@@H](C)C3)c2)c1 328594185 XMVUDHCDNUPYKR-MRXNPFEDSA-N 380.492 5.198 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2/C=C/c1ccccc1[N+](=O)[O-] 756511 KERNZZBEJXHXKW-DXRVJIQQSA-N 389.455 5.157 30 50 GKEA C=CCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 2383941 QIEFPAUZXDGSBE-QFIPXVFZSA-N 393.483 5.115 30 50 GKEA C=CCCCCCC[C@@]12CCCC[C@@](CCCCCC=C)(CC1)S2(=O)=O 43199207 USTVBEFOACPGER-XZOQPEGZSA-N 380.638 6.910 30 50 GKEA COc1cc2c(cc1OC)[C@@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 816091 YUTDNEPKVJJKKW-OAQYLSRUSA-N 397.902 5.558 30 50 GKEA CCCCCCCC(=O)N[C@@H](Nc1ccc(C)cc1C)C(Cl)(Cl)Cl 3122766 HTDPEZOIKHRDAB-QGZVFWFLSA-N 393.786 5.888 30 50 GKEA O=[N+]([O-])c1cccc(/C=N/N=C(/Nc2ccccc2)c2ccc3ccccc3n2)c1 4844540 LIOITWOVXAFXRD-LFVJCYFKSA-N 395.422 5.036 30 50 GKEA N#C[C@H](Sc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1Cl 3134255 KYHLQMYFXGDOGH-LBPRGKRZSA-N 397.636 6.418 30 50 GKEA CC(C)c1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1 5690138 IAUGONACZZNFGD-OEAKJJBVSA-N 378.545 5.911 30 50 GKEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(C)cc1 9110995 UMQGFPPYVJZZGJ-OAQYLSRUSA-N 377.484 5.154 30 50 GKEA CCOc1cc(/C=C2/C(=O)ON=C2c2ccccc2)ccc1OCc1ccccc1 22130592 VCRHIDQIGRXWFP-RCCKNPSSSA-N 399.446 5.009 30 50 GKEA C/C(=N\NC(=S)Nc1ccccc1)c1ccc(OCc2ccc(C)cc2)cc1 252489720 JYLJYKIDOQZWED-XIEYBQDHSA-N 389.524 5.285 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4CCCC[C@]4(C)[C@@H]3CC[C@]12C 256630049 GPXIDAWDPZQTOS-ZRNOZRECSA-N 384.648 7.597 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](C#N)CC[C@]4(C)[C@@H]3CC[C@@]12C 257348763 IPBLIUKTZDRWCD-VVVRXJGHSA-N 395.675 8.168 30 50 GKEA COc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 644096 HTIPPJYHSVSYAT-UHFFFAOYSA-N 380.484 5.095 30 50 GKEA O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccsc1)Nc1ccccc1N2 718170 DECVIFBAUGYMJO-SPLOXXLWSA-N 378.522 5.789 30 50 GKEA COc1ccc(C(=O)/C=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)cc1 4725281 MEMNELPQBCAPIG-JXMROGBWSA-N 383.787 5.413 30 50 GKEA O=C(/C=C/c1cccc2ccccc12)c1ccc(NC(=O)c2cccs2)cc1 4828599 UUBQOMGCLVHKDV-NTCAYCPXSA-N 383.472 6.050 30 50 GKEA O=C1C[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4986683 FXKNPLAQRZKULA-ZYHUDNBSSA-N 392.307 5.059 30 50 GKEA Cc1ccc2cc(C(=O)[C@H](C#N)c3ncc(C(F)(F)F)cc3Cl)ccc2n1 136472357 LIUUPRFBNFOKCG-CQSZACIVSA-N 389.764 5.101 30 50 GKEA O=C(COc1ccc2ccccc2c1)Nc1ccccc1C#Cc1ccccc1 2900859 KVUZSNPPNWUYSB-UHFFFAOYSA-N 377.443 5.257 30 50 GKEA C=CCSC1=N/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3C)o2)C(=O)S1 3003798 JFXDYMVJABWZRL-GDNBJRDFSA-N 386.454 5.053 30 50 GKEA CC(/C=N/Nc1ccc([N+](=O)[O-])cc1C(F)(F)F)=C\c1ccc(C(C)C)cc1 5633579 XVAWDVPPEDTDGO-UNLJOXNSSA-N 391.393 6.238 30 50 GKEA COc1ccc(Oc2cccc3c2C(=O)/C(=C\N(C)C)[C@@H]3c2ccccc2)cc1 1383496 QJTRKHPSAFINCA-LHBRDVBXSA-N 385.463 5.261 30 50 GKEA C=CCc1cccc2cc(C(=O)Nc3ccccc3Oc3ccccc3)c(=O)oc12 2281638 GVUBKHGKVWCJPK-UHFFFAOYSA-N 397.430 5.566 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@@H]3CC[C@]12C 257355375 AKTPAJMBVLOPJG-BNLVDJOFSA-N 386.664 7.485 30 50 GKEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@@H]2c1ccc(Cl)cc1 1079563 SXHQKGOXDJUFCJ-GOSISDBHSA-N 397.877 5.643 30 50 GKEA N#Cc1cc(Oc2ccc3ccccc3c2)c(-n2nnc3ccccc32)cc1C#N 1443160 XLTNAIOXUGRQAI-UHFFFAOYSA-N 387.402 5.109 30 50 GKEA aggregator CCCCCCCCCCOc1ccc(C(=O)n2c(C)nc3ccccc32)cc1 2816578 DJFSDZJIPMAVRO-UHFFFAOYSA-N 392.543 6.553 30 50 GKEA CCn1ncc(/C=C2\C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c1C 253503699 HLNMGFKCMXUKSU-PADWLXJPSA-N 394.603 6.207 30 50 GKEA COc1ccc(Cl)cc1-n1c(C)cc(C=C2C(=O)c3ccccc3C2=O)c1C 980610 OSKRPXZKQSCTNZ-UHFFFAOYSA-N 391.854 5.219 30 50 GKEA O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2 4759397 PHFNDQTVEYYEFF-BXKMTCNYSA-N 385.442 5.200 30 50 GKEA O=C(/C(CN1CCCCC1)=N/Nc1ccc(Cl)cc1Cl)c1ccccc1 6927246 LFCVVBPCFPBODW-LYBHJNIJSA-N 390.314 5.130 30 50 GKEA N#Cc1ccccc1-c1ccc(-c2c(-c3ccccc3)ncn2[C@H]2CCOC2)o1 65526193 JVBJRCVUXHNXKG-IBGZPJMESA-N 381.435 5.310 30 50 GKEA C=CCn1nc(C)c(-c2c(-c3ccccc3)ncn2CCCc2cccnc2)c1C 65530432 KLBXQYRPMRVSOC-UHFFFAOYSA-N 397.526 5.244 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCC(=O)n1ccnc1 101015505 NAZHHBNDIVCGOI-UHFFFAOYSA-N 390.656 8.345 30 50 GKEA C=CCn1c(=S)[nH]c2scc(-c3ccc(Cc4ccccc4)cc3)c2c1=O 948414 KFJJABQGZMIPSQ-UHFFFAOYSA-N 390.533 5.564 30 50 GKEA O=C1C[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4913973 YXUCIVWFSUIMOF-VXGBXAGGSA-N 392.307 5.059 30 50 GKEA Cc1cc(C(=O)/C=C\c2ccc(COc3cc(Cl)ccc3Cl)o2)n(C)n1 6527844 NPXKKGHKUAUFCW-VURMDHGXSA-N 391.254 5.103 30 50 GKEA CCCCCCCCCCCCCC(=O)CCCCCCCCCCCCC 62238159 VCZMOZVQLARCOE-UHFFFAOYSA-N 394.728 9.958 30 50 GKEA biogenic N#Cc1c(-c2cccc(C(F)(F)F)c2)ccnc1Sc1cccc(Cl)c1 4054061 TULSIVHDYDXDOG-UHFFFAOYSA-N 390.817 6.444 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC 64858733 URGDXLFVAIKCMI-UHFFFAOYSA-N 382.673 8.762 30 50 GKEA biogenic,in-vitro CCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1 8022561 TWJJFOWLTIEYFO-UHFFFAOYSA-N 391.596 6.238 30 50 GKEA in-vitro N#Cc1ccc(NC[C@]2(Cc3ccccc3)C=CCCC2)c(Br)c1 2325817736 RGPYVDWGKVSOFB-OAQYLSRUSA-N 381.317 5.702 30 50 GKEA CC1=C(C(=O)c2ccccc2)C(c2ccccc2)C(C(=O)c2ccccc2)=C(C)N1 32599735 AABPCKFWDKODQW-UHFFFAOYSA-N 393.486 5.687 30 50 GKEA Cc1cc2c(cc1C)N[C@@H](c1nc3ccccc3[nH]1)C1=C(CC(C)(C)CC1=O)N2 1262664 UEGLTOVELSCWHO-JOCHJYFZSA-N 386.499 5.402 30 50 GKEA COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccnc2)cc1 1293541 LGOYQBBPCORYTC-AVRWGWEMSA-N 397.478 5.070 30 50 GKEA biogenic COc1cc(OC)c(/N=C/c2c3ccccc3cc3ccccc23)cc1Cl 2171186 FDDQAHCKYKRVGU-AFUMVMLFSA-N 375.855 6.414 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(Cl)c(Cl)c1 4794807 VLZVCJBBDJVREH-FQEVSTJZSA-N 387.310 6.215 30 50 GKEA COc1ccc(C(=O)CSc2nc(C3CC3)cc(-c3ccco3)c2C#N)cc1 1184625 JORIPIZAVGKDNB-UHFFFAOYSA-N 390.464 5.074 30 50 GKEA C=CCn1c(COc2cccc3ccccc23)nnc1SCc1ccccc1 5063553 JPKZAEDJGUGQDK-UHFFFAOYSA-N 387.508 5.489 30 50 GKEA COc1ccc(CN(Cc2ccco2)c2oc(-c3ccccc3)nc2C#N)cc1 170623740 OJDVAAWTIRYXMX-UHFFFAOYSA-N 385.423 5.022 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45CCCC[C@]5(C)[C@@H]3CC[C@@]12C 257357500 OJFSRAVBTAGBIM-BLDVDVARSA-N 386.664 7.629 30 50 GKEA N#Cc1c(-c2ccc(Cl)cc2)ccn(Cc2cccc(C(F)(F)F)c2)c1=O 1401920 YLQHEPHHYYPHDW-UHFFFAOYSA-N 388.776 5.107 30 50 GKEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Oc3ccccc3)c2)c1 9319651 CAGCNNPRYJAHEU-HZHRSRAPSA-N 386.480 5.591 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)c1ccc2ccccc2c1 101020062 JTVHJGVRAXNHNH-UHFFFAOYSA-N 394.643 9.284 30 50 GKEA CCCCCCCCO[P@](=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1 255963063 ASHRBQSEDCWUGD-HHHXNRCGSA-N 399.468 7.124 30 50 GKEA in-vitro N#Cc1ccc(-c2ccc(OCC(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 703880 FYWSEXZQRZLZSV-UHFFFAOYSA-N 397.261 5.550 30 50 GKEA N#Cc1ccc(COc2ccc(Cl)cc2-c2nc3ccccc3s2)cc1 2845840 DJOYWRRFELWRST-UHFFFAOYSA-N 376.868 6.067 30 50 GKEA CCOc1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3o2)cc1OC 4818545 TXBHAXVTZQYKNN-CYVLTUHYSA-N 399.446 5.659 30 50 GKEA N#Cc1sc(C#N)c(-c2ccccc2)c1C/C=N/OCc1ccccc1F 5490292 CFRZOMUBVOYLHQ-OPEKNORGSA-N 375.428 5.043 30 50 GKEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(C)cc1 9110996 UMQGFPPYVJZZGJ-NRFANRHFSA-N 377.484 5.154 30 50 GKEA CCOC(=O)[C@H](C)Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 2270953 UYKHSYATOFJBMB-INIZCTEOSA-N 388.492 5.331 30 50 GKEA biogenic,in-vitro COc1ccccc1/C=C/C(=O)c1c(-c2ccccc2)c2cc(C)ccc2[nH]c1=O 4903632 NCJWKTTVDSNBIT-FYWRMAATSA-N 395.458 5.408 30 50 GKEA CC(C)(C)C1=C/C(=N\Sc2nc3ccccc3s2)C(=O)C(C(C)(C)C)=C1 16512505 KXMHSRKVRVIQDR-XQNSMLJCSA-N 384.570 6.272 30 50 GKEA Cc1nc(N=C(O)C23C[C@@H]4C[C@H](C2)CC(C(F)(F)F)(C4)C3)nc2c1CCCC2 329635132 UHUOFQFZYITEHT-LWYUSKRHSA-N 393.453 5.401 30 50 GKEA CCCCCOc1ccc(/C=N/n2c(-c3cccc(C)c3)n[nH]c2=S)cc1 6655939 LFFUHOUFVQWCEG-PXLXIMEGSA-N 380.517 5.367 30 50 GKEA N#CC[C@@H](CC(=O)Nc1cc(C2CCC2)nn1-c1ccccc1)c1ccccc1 476481312 LLRYHULMOJKADO-FQEVSTJZSA-N 384.483 5.166 30 50 GKEA C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccs1)C2=O 253498819 IWWSCPLMANPYFX-AWBBGMINSA-N 382.569 5.634 30 50 GKEA O=C1SC(SCc2ccc(Cl)cc2)=N/C1=C\c1c(F)cccc1Cl 2835069 GSVMUCIODZDSLB-NVNXTCNLSA-N 398.311 6.036 30 50 GKEA CC1(C)CC(=O)C2=C(O1)c1c(ccc3ccccc13)N[C@H]2c1ccc(Cl)cc1 4706631 GRFIVDAFCHAHRZ-QFIPXVFZSA-N 389.882 6.139 30 50 GKEA C=C(Cl)COc1nc2cc(F)ccc2cc1CN[C@@H](C)c1csc(C)n1 15073042 HXFIHAPBNYNTGX-LBPRGKRZSA-N 391.899 5.121 30 50 GKEA CCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C 44404231 BETUMLXGYDBOLV-UHFFFAOYSA-O 380.530 5.527 30 50 GKEA O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1ccc(F)cc1)Nc1ccccc1N2 856563 FOIUGCMBJJWIKV-BVZFJXPGSA-N 384.454 5.805 30 50 GKEA N#Cc1c(/N=C/c2cccc([N+](=O)[O-])c2)oc(-c2ccccc2)c1-c1ccccc1 1951599 ROPNHWKSOGEWHO-WGOQTCKBSA-N 393.402 6.144 30 50 GKEA O=C(Oc1ccc(Cl)cc1C(=O)/C=C/c1ccc(Cl)cc1)c1ccco1 4279066 FNYWIXVLAHGMNT-WEVVVXLNSA-N 387.218 5.702 30 50 GKEA CCCCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 4459797 QXGRKERNDASTRM-DEOSSOPVSA-N 390.527 6.087 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccc(O)cc4)c3c2C1 5501430 JYOOGSJNUSSGLU-HURLIOHXSA-N 394.544 5.384 30 50 GKEA CCCCCCCCCCCCCCCc1cccc(OCC(=O)OCC)c1 101016204 PISZURKEVBXQNK-UHFFFAOYSA-N 390.608 7.262 30 50 GKEA C=CCc1ccc(OCCCCOc2ccc([N+](=O)[O-])cc2Cl)c(OC)c1 2985269 XKLZQIJZGWLNLX-UHFFFAOYSA-N 391.851 5.223 30 50 GKEA CCc1ccc([C@@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 4066023 WADXECQUQHAXAC-HSZRJFAPSA-N 393.527 5.093 30 50 GKEA Cc1ccc(/C=N/c2sccc2C(=O)Nc2ccccc2C(F)(F)F)s1 6788912 TYXVDIFEQSAUTB-LSHDLFTRSA-N 394.443 6.140 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253527877 NYOXRYYXRWJDKP-MBYQYENFSA-N 384.648 7.597 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@@H]5O[C@@H]5CC[C@]4(C)[C@H]3CC[C@]12C 257356106 FVUXRLSHCHFWTB-XNZKQLDXSA-N 386.664 7.485 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1c(O)ccc2ccccc12 1192375 CHOZSSSKKCJHKA-DEOSSOPVSA-N 384.479 5.767 30 50 GKEA O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1)c1ccc(Cl)cc1 4725152 CMTFATSEPJGYGC-RMKNXTFCSA-N 388.206 6.058 30 50 GKEA CCN(CC)c1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 682625 UBDXRYCEMPVNBE-XMMPIXPASA-N 389.543 5.755 30 50 GKEA biogenic CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1cccc([N+](=O)[O-])c1 1203803 IMCSTOUGZDWKJG-QFIPXVFZSA-N 398.462 5.949 30 50 GKEA CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)c2ccccc2C1=O 38141479 QDRXWCAVUNHOGA-UHFFFAOYSA-N 384.516 6.194 30 50 GKEA in-vitro CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C(=O)C=C4C=CCC[C@]4(C)[C@@H]3CC[C@]12C 256967588 TTXJJFWWNDJDNR-ZRNOZRECSA-N 382.632 7.373 30 50 GKEA O=C1C=C(Nc2ccc(Br)c(Cl)c2)C[C@@H](c2ccccc2)C1 1216174 AUAULTUWHKOKKB-CYBMUJFWSA-N 376.681 5.545 30 50 GKEA C(=N/c1ccc(Oc2ccc(/N=C/c3cccs3)cc2)cc1)\c1cccs1 2164353 PKDKWXGXBXHDCK-DFEHQXHXSA-N 388.517 7.103 30 50 GKEA O=C(C[n+]1ccc(-c2cccc3ccccc23)nc1)c1cccc2ccccc12 6342591 BXOSZQJGPRLSRL-UHFFFAOYSA-N 375.451 5.225 30 50 GKEA O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1cccc2ccccc12 6342807 XVTFXEPNAAWQFD-UHFFFAOYSA-N 375.451 5.225 30 50 GKEA CCCCc1ccc(-c2csc(NC(=O)C[C@@H](C)CC(=O)O)c2C#N)cc1 17078521 SRSSOIGXDAVGAV-CQSZACIVSA-N 384.501 5.069 30 50 GKEA CCc1sc(-c2c(C#N)c(N)nc3c2CCCCCC3)cc1Br 19757588 IQKKIGMYCKKASN-UHFFFAOYSA-N 390.350 5.248 30 50 GKEA N#Cc1ccc(C(=O)Nc2ccc(Cl)c(-c3nc4ccccc4o3)c2)c(F)c1 1171986 JWJVYFLKROVTHQ-UHFFFAOYSA-N 391.789 5.411 30 50 GKEA O=C(Oc1ccc(Cl)cc1C(=O)/C=C/c1ccccc1F)c1cccs1 4833768 AJFWSVYDTOUOHO-VQHVLOKHSA-N 386.831 5.656 30 50 GKEA CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3cc4c(cc32)OCO4)cc1 217732796 IOSIRTRMZQGJMH-IBGZPJMESA-N 396.483 5.596 30 50 GKEA biogenic O=C(Nc1ccccc1C#Cc1ccccc1)C(c1ccccc1)c1ccccc1 2493461 SNPCMXINWHDDEZ-UHFFFAOYSA-N 387.482 5.857 30 50 GKEA Cc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccc(F)cc3)n2)cc1 4947460 XEYZJWQHTWLEOK-WGOQTCKBSA-N 382.442 5.704 30 50 GKEA C/C(=N\Nc1nc(-c2ccccc2)cc(-c2ccc(C)cc2)n1)c1ccccc1O 5003354 IRWVFOKKGSQBOH-MTDXEUNCSA-N 394.478 5.661 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)NCCN(CC)CC 100066655 KKBOOQDFOWZSDC-UHFFFAOYSA-N 382.677 6.706 30 50 GKEA O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2 4973575 OWVQFWZYKUIPPK-OSPHWJPCSA-N 385.442 5.200 30 50 GKEA COc1ccc(CCNCCC[C@@](C#N)(c2ccccc2C)C(C)C)cc1OC 5712015 PBOYVJICLBLMQY-VWLOTQADSA-N 394.559 5.042 30 50 GKEA C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1cccc2ccccc12 35653448 OFHPVMTVEICZBS-ZVHZXABRSA-N 377.900 6.453 30 50 GKEA C=CCS/C(=N\S(=O)(=O)c1ccc(C)cc1)Sc1ccc(Cl)cc1 2997311 QIGOWAKSEVWMIA-HTXNQAPBSA-N 397.974 5.405 30 50 GKEA N#Cc1cc(-c2cccc(Cl)c2)cn(Cc2ccc(Cl)cc2Cl)c1=O 3133091 UXTOZNURXVVHAK-UHFFFAOYSA-N 389.669 5.395 30 50 GKEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)cc2)cc1 4199721 HALYYPSSMMGSJS-SIBVEZHUSA-N 396.490 5.680 30 50 GKEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(O)cc2)cc1 4199723 HALYYPSSMMGSJS-AFMDSPMNSA-N 396.490 5.680 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccccc4)c3c2C1 5501527 DEBSZJRNTSKIAQ-WJNWYLSZSA-N 378.545 5.678 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 257349550 OWYXOXZSAKVGHJ-XMMLIVEMSA-N 396.659 7.619 30 50 GKEA CC(C)C(O)=Nc1cccc(N=C(O)c2ccnc(N3CCC[C@H](C)C3)c2)c1 328594184 XMVUDHCDNUPYKR-INIZCTEOSA-N 380.492 5.198 30 50 GKEA Cn1cc(/C=C2\N=C(SCc3ccc(Cl)cc3)SC2=O)c2ccccc21 2834001 XPJSADGHZTWRQB-YVLHZVERSA-N 398.940 5.735 30 50 GKEA C=CCOc1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3o2)cc1 4803814 RPWDRRNMCQJASJ-FXBPSFAMSA-N 381.431 5.816 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 6920381 XMHIUKTWLZUKEX-UHFFFAOYSA-N 396.700 9.453 30 50 GKEA endogenous,in-man CCn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c(C)n1 253503726 RVYRVPOBLIJZMR-PSUVGDFMSA-N 394.603 6.207 30 50 GKEA CN(C)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1 1157962 ZTPQRAPCMROKJZ-SANMLTNESA-N 396.534 6.215 30 50 GKEA CSc1nc(Sc2ccc(Cl)cc2)c(C#N)c(-c2ccc(C)cc2)n1 1383178 MFCLNIKDMLRZHE-UHFFFAOYSA-N 383.929 5.850 30 50 GKEA N#CCC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 4529218 SGXWKWVVMYKJNN-UHFFFAOYSA-N 386.709 6.895 30 50 GKEA Cc1ccc([C@H](CNc2oc(-c3ccco3)nc2C#N)N2CCCCCC2)cc1 1775975857 HAWDWGDTZRKJHF-FQEVSTJZSA-N 390.487 5.144 30 50 GKEA C=CCn1c(SCCc2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 2299959 SKDMEBMYFMNFMB-HNNXBMFYSA-N 396.581 5.104 30 50 GKEA CCCCCCCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(C)cc12 2302828 PUBUHTIOSULNNM-UHFFFAOYSA-N 375.512 6.646 30 50 GKEA O=C1/C(=C/c2ccccc2)S[C@H]2c3ccccc3C(=O)N2Cc2ccccc21 4108934 OBTIZVGWSIRFCL-WNOSOOIWSA-N 383.472 5.312 30 50 GKEA O=[N+]([O-])c1c(-c2ccccc2)nc(N/N=C/c2ccccc2)nc1-c1ccccc1 4989885 NKADSMIZHFGZGN-LFVJCYFKSA-N 395.422 5.165 30 50 GKEA N#Cc1nc(Cc2cccc3ccccc23)oc1/N=C/C1=Cc2ccccc2OC1 2084443331 OGJRBZPDCQMIIV-JFLMPSFJSA-N 391.430 5.469 30 50 GKEA C#CCCC1(CCSc2nc3cc(Cl)ccc3n2Cc2ccccc2)N=N1 2325899728 UCOZEPAFBQWQDD-UHFFFAOYSA-N 394.931 5.796 30 50 GKEA C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cccnc1 1077446 XKAAEVNLHJVSKL-UHFFFAOYSA-N 377.300 5.125 30 50 GKEA C=C[C@H]1Oc2cc([N+](=O)[O-])ccc2NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2 4321289 QEXCNGGTLIAAEC-LJQANCHMSA-N 396.487 5.220 30 50 GKEA N#C[C@]12CCCC[C@@H]1[C@@H](c1ccccc1)[C@@H]1CCCC[C@@]1(C#N)N2c1ccccc1 245310979 KTRYHAULWNUHQF-OAOKVRDISA-N 395.550 6.196 30 50 GKEA CC(C)(C)c1cc(/C=C(\N=Cc2ccccc2)C(=O)O)cc(C(C)(C)C)c1O 252680338 ZIRBMEDBOBICRL-HRRIPSNZSA-N 379.500 5.532 30 50 GKEA Cc1cc(C)cc(Oc2c(C(F)(F)F)oc3cc(OCC#N)ccc3c2=O)c1 1915105 XMCLUBCVDUIOAN-UHFFFAOYSA-N 389.329 5.123 30 50 GKEA N#Cc1c(-c2ccc(F)cc2)ccnc1Sc1ccc(Br)cc1 4054065 HXUROZCZHWHGQC-UHFFFAOYSA-N 385.261 5.673 30 50 GKEA Cc1ccc(-c2nc(C#N)c(N(Cc3ccc(F)cc3)Cc3ccco3)o2)cc1 170623744 QQFPXNSCGVLRQS-UHFFFAOYSA-N 387.414 5.461 30 50 GKEA N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCc1ccncc1 1125978 FIIFWWYYQIABKY-UHFFFAOYSA-N 391.546 6.098 30 50 GKEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc(Cl)c2Cl)c1 5900808 PXCPAOHFDNMOTK-KEBDBYFISA-N 393.299 5.195 30 50 GKEA O=C(Cc1ccc(Cl)cc1)O[C@@H](/C(O)=N/Cc1ccccc1)c1ccccc1 328592364 DZONMIMVJLKITR-JOCHJYFZSA-N 393.870 5.324 30 50 GKEA Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(C(C)(C)C)cc1 977279 SWAFGWUQOPQZHD-UHFFFAOYSA-N 383.491 5.854 30 50 GKEA ClC(/C=N/Cc1ccccc1)=C(NCc1ccccc1)NCc1ccccc1 3130550 TUTFRXAVVDQPQI-LGUFXXKBSA-N 389.930 5.245 30 50 GKEA N#CCCCC(=O)Nc1ccc(Oc2ccnc3cc(Cl)ccc23)c(F)c1 462040559 RUKKHZPTQJTTGC-UHFFFAOYSA-N 383.810 5.452 30 50 GKEA O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)Nc1ccc3ccccc3c12 1782466 RYFXEQNAOKMKIL-HSZRJFAPSA-N 394.301 6.820 30 50 GKEA S=c1[nH]nc(C2CCCCC2)n1/N=C/c1ccc(OCc2ccccc2)cc1 2588857 OGBFWWWIFVISIH-HZHRSRAPSA-N 392.528 5.450 30 50 GKEA CC#Cc1cc(C[C@H](CC)CCCC)c(C#CC)cc1C[C@@H](CC)CCCC 60290666 CWDFKLNDSGZYPM-PSWAGMNNSA-N 378.644 7.947 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1/CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 253370868 XKGJSFZJELCKIZ-WBVASEBASA-N 394.607 5.936 30 50 GKEA C[C@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1ccc(C#N)cc1 1875306073 RPSHGOJAEGCXFE-HXUWFJFHSA-N 387.405 5.206 30 50 GKEA C=CCn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CC[C@H](C)C3 1075391 UHMOPCRHAKMVIT-AWEZNQCLSA-N 382.554 5.061 30 50 GKEA COc1cccc(C(=O)Oc2ccc(F)cc2C(=O)/C=C/c2ccc(F)cc2)c1 4833957 FZEWTRPDYDKGRL-YRNVUSSQSA-N 394.373 5.089 30 50 GKEA CCCCCCCCCCCCCCCCOc1cc(OC)ccc1C(C)=O 101016218 VCUGMUPDPDDRKF-UHFFFAOYSA-N 390.608 7.758 30 50 GKEA COc1ccc(CN(Cc2ccco2)c2oc(-c3ccc(C)cc3)nc2C#N)cc1 170623743 YASSGXIJEOWBOL-UHFFFAOYSA-N 399.450 5.330 30 50 GKEA COc1cc(C)c(NC(=O)c2cccc(Oc3ccc(C#N)cc3)c2)c(C)c1C 242302079 YPIXKTLLTFDZAF-UHFFFAOYSA-N 386.451 5.537 30 50 GKEA CCOc1ccc(N=C2C=CC(=CC=C3N(C)c4ccccc4C3(C)C)C=C2)cc1 1857524707 KDUOKAZMFNSEIS-UHFFFAOYSA-N 396.534 6.522 30 50 GKEA CCOC(=O)c1c(NC2=CC(=O)C[C@@H](c3ccccc3)C2)sc2c1CCCC2 1445986 VFIFMHORVCJYFT-INIZCTEOSA-N 395.524 5.246 30 50 GKEA C=CCCCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 149498456 QIEFPAUZXDGSBE-JOCHJYFZSA-N 393.483 5.115 30 50 GKEA in-vitro CCN(CC)CCC[C@H](C)Nc1c(C#N)c(SC)nc2ccc(Cl)cc12 214080551 ZOGRIYYVIOABOP-AWEZNQCLSA-N 390.984 5.404 30 50 GKEA Cc1nc(/C(O)=N/c2nnc(-c3ccccc3)s2)cc2c1[nH]c1ccccc12 5612087 CPEFTPDZUABFGW-UHFFFAOYSA-N 385.452 5.179 30 50 GKEA Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@@H]1CCCO1 1049280 PBPPASXCOPJRQG-LPHOPBHVSA-N 389.282 5.075 30 50 GKEA Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)cc1 4832915 IDRPMEMPDBTVTR-CTNGQTDRSA-N 387.523 5.297 30 50 GKEA CCc1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](CC)C3)cc1 8201076 VWFSGWNXFPMVBL-HOCLYGCPSA-N 382.529 5.103 30 50 GKEA CC1(C)CC(=O)C([C@@H](/C=C/c2ccccc2)C2=C(O)CC(C)(C)CC2=O)C(=O)C1 100098435 IHCRPHVAXDYTQR-SXSDINLZSA-N 394.511 5.092 30 50 GKEA C[C@@]1(Cc2ccccc2C(F)(F)F)CCCN1C(=O)Nc1ccc(C#N)cc1 1875306072 RPSHGOJAEGCXFE-FQEVSTJZSA-N 387.405 5.206 30 50 GKEA COc1ccc(COc2ncccc2COc2ccc(C#N)c3ccccc23)cc1 1875357996 FDUZNEDBBLUSKO-UHFFFAOYSA-N 396.446 5.273 30 50 GKEA C=CCn1c(-c2ccc([N+](=O)[O-])cc2)cs/c1=N/c1cccc2ccccc12 100477501 CWZZSEBFLRESRC-GHVJWSGMSA-N 387.464 5.696 30 50 GKEA Cc1ccc(C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)c2nc3ccccc3o2)cc1 4426035 QLOZTAADQRDWQH-XLNRJJMWSA-N 395.502 6.857 30 50 GKEA Cc1ccc(-c2nc(N/N=C/c3ccc(N(C)C)cc3)c3ccccc3n2)cc1 4981551 ZIALXQSUINRVSZ-PCLIKHOPSA-N 381.483 5.117 30 50 GKEA O=C1CCCC2=C1[C@H](c1cccc(Cl)c1Cl)CC(=O)N2c1ccccc1 1079453 CZTXBYRVSLGXNN-HNNXBMFYSA-N 386.278 5.521 30 50 GKEA O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@H](c1ccco1)n1c(nc3ccccc31)N2 1460142 UKSUOTLCMBNMLL-WNSKOXEYSA-N 399.425 5.184 30 50 GKEA CC(C)(C)[C@H]1C/C(=C/c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1 252428280 WPNOEKXQCHCHPF-UWZSZBQTSA-N 399.361 7.486 30 50 GKEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253534526 KVDDTNQRMJYZPQ-BDBYXIPPSA-N 380.576 5.724 30 50 GKEA Cc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1)C2 709528 GJZHLJMWIVFNSU-BCHFMIIMSA-N 380.491 5.975 30 50 GKEA C/C(=N/N=C(\C)c1ccc(Br)cc1)c1ccc(Br)cc1 16134067 DOXQSYRMLIQLTA-UHWBUFEVSA-N 394.110 5.445 30 50 GKEA Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C 253508377 FHBPPNPYHCJYHP-UUCWIQCOSA-N 380.576 5.724 30 50 GKEA N#CC(Cl)(Cl)[C@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 19227780 VWNFQMMJAZMEDY-QFIPXVFZSA-N 395.333 6.128 30 50 GKEA C=CC[C@H]1CC=C[C@H](C)N1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1 206469775 LLHDVJKJCFXUAV-LPHOPBHVSA-N 390.458 5.293 30 50 GKEA C(/C=C/c1ccccc1)=NN1CCN(C2c3ccccc3-c3ccccc32)CC1 252429510 YAGKEZIKQLVODH-NANCSBCPSA-N 379.507 5.073 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cc([N+](=O)[O-])ccc1Cl 1082095 GQPSVFYAIRVIDP-FQEVSTJZSA-N 397.862 5.470 30 50 GKEA COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccnc2)cc1 1293540 LGOYQBBPCORYTC-IQGLISFBSA-N 397.478 5.070 30 50 GKEA biogenic COc1ccc(C(=O)/C=C/c2ccc(F)cc2)c(OC(=O)c2ccccc2C)c1 4279048 DJTZDWCLUNTTAF-NTEUORMPSA-N 390.410 5.258 30 50 GKEA CN(C)c1ccc(/C=C(\C(=O)c2ccccc2)c2nc3ccccc3s2)cc1 5049739 SVJKOIDXRFGFKY-CAPFRKAQSA-N 384.504 5.786 30 50 GKEA N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1Oc1ccc2ccccc2c1 1389557 UMWHFOKDAFSYDG-UHFFFAOYSA-N 390.364 6.585 30 50 GKEA Clc1cnc(C(Cl)(Cl)Cl)c(Cl)c1N/N=C/c1ccccc1 4530290 IHCGLNXULTZMEC-CGOBSMCZSA-N 383.493 5.661 30 50 GKEA C/C(=N\Nc1ncnc2sc3c(c12)CCCC3)c1ccc(Cl)c(Cl)c1 4949087 VJJBYTQWZQIUSX-AUEPDCJTSA-N 391.327 5.713 30 50 GKEA CCOc1ccccc1O[C@@H]1CCCC[C@H]1N(CCC#N)Cc1ccccc1 44125527 RRUIMUSBHYCRSA-FGZHOGPDSA-N 378.516 5.191 30 50 GKEA O=C1ON=C(c2ccccc2)/C1=C/C1=C(OCc2ccc(Cl)cc2)C=CCC1 220978025 OOVMEVVDFFZJGG-ZHZULCJRSA-N 391.854 5.348 30 50 GKEA Cc1c(/C=N/N=C2/CC[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]23C)cnn1C 1857525436 FTSQLIABFSZKPD-PJNNZOLISA-N 394.607 5.936 30 50 GKEA CCn1ccc(C(=O)/C=C/c2ccc(COc3cccc(Cl)c3Cl)o2)n1 6637310 CBVDKYGZAGVFKN-CMDGGOBGSA-N 391.254 5.278 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC 85922183 AKXFYSSXNQQBNT-UHFFFAOYSA-N 396.700 9.152 30 50 GKEA biogenic Cc1cc2c(cc1C)N[C@@H](c1ccc(Cl)c(F)c1)C1=C(CC(C)(C)CC1=O)N2 1182265 BWYYBGXRSZADPH-QFIPXVFZSA-N 398.909 6.318 30 50 GKEA N#CCOc1ccc2c(=O)c(-c3ccc(Cl)cc3)c(C(F)(F)F)oc2c1 1915088 OIYRCXLOPHSZGL-UHFFFAOYSA-N 379.721 5.035 30 50 GKEA biogenic COc1ccc(NC(=S)N/N=C/c2c3ccccc3cc3ccccc23)cc1 2506485 AVEARHIJWCUECU-BUVRLJJBSA-N 385.492 5.322 30 50 GKEA CCOC(=O)C1=C(Nc2cccc(Cl)c2)S/C(=C\c2ccc(C)cc2)C1=O 5093719 ZTOJCHCQJGHBPP-BOPFTXTBSA-N 399.899 5.192 30 50 GKEA Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)o1 718062 QPOWVLHAWKZWSG-RCDICMHDSA-N 376.481 5.629 30 50 GKEA COc1ccc([C@@H](c2ccc(Cl)cc2)[C@@H](C#N)c2ccc(Cl)cc2)cc1 3086245 SPFDCCGTBRZWAV-FCHUYYIVSA-N 382.290 6.441 30 50 GKEA CCCCCCCCCCCCCCCCC/N=C1\NCCN1C1=NCCN1 97973096 MMCAGXPNGFAAPS-UHFFFAOYSA-N 391.648 5.078 30 50 GKEA CC(C)[Si](C(C)C)(C(C)C)n1ccc2cc(B3OC(C)(C)C(C)(C)O3)ccc21 169743810 CZFZAMWINNZVLP-UHFFFAOYSA-N 399.460 5.964 30 50 GKEA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(F)cc1)c1cccc(O)c1 227173388 XVYOCJKBYPAIGN-SDNWHVSQSA-N 384.410 5.280 30 50 GKEA C=CCOc1ccc([C@@H](Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1 2470414 RXCVVXPBOOEDGK-HSZRJFAPSA-N 397.478 5.410 30 50 GKEA Cc1noc(C)c1C(=O)Nc1scc(-c2ccc(Cl)cc2Cl)c1C#N 2738034 SEXPKGYAPHNYRE-UHFFFAOYSA-N 392.267 5.451 30 50 GKEA CCCCCCCCCc1noc(-c2ccc(-c3ccc(OC)cc3)cc2)n1 2904109 OIOQKQPOSMARQH-UHFFFAOYSA-N 378.516 6.705 30 50 GKEA CCCCCCCC(=O)N[C@H](Nc1ccc(OC)cc1)C(Cl)(Cl)Cl 3122763 KRTJGGJLMFFXQB-INIZCTEOSA-N 395.758 5.280 30 50 GKEA Cc1cccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3cccc(C)c3)C2=O)c1 4547612 YVZLUQZOXORMRT-CTVDDJEBSA-N 393.530 5.855 30 50 GKEA CCCCOc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 4614134 ZURYUISJMNACHP-XMMPIXPASA-N 390.527 6.087 30 50 GKEA C[C@@]1(c2ccccc2)C/C(=C/c2cncs2)C(=O)/C(=C/c2cncs2)C1 245575247 HPJGEXVGRSDPLK-PDKBLRAMSA-N 378.522 5.387 30 50 GKEA CCCCC#C[C@H](O)c1c(-c2ccccc2)nn(C)c1Sc1ccc(C)cc1 3049334 OJHJGXYXIWPJJB-NRFANRHFSA-N 390.552 5.774 30 50 GKEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(Cl)cc2)C[C@H]1c1ccc(Cl)cc1 3883279 VTXYDRYEGXEPOA-ICSRJNTNSA-N 389.278 5.313 30 50 GKEA in-vitro Cc1ccc(-c2csc(N/N=C/c3cc(Br)ccc3O)n2)cc1 4551233 JYJATPAAPVRCEY-DJKKODMXSA-N 388.290 5.033 30 50 GKEA CCCCCCCCCCCCCCCCSc1ccccc1C(=O)O 14299978 BRIKRLUEFVZEQK-UHFFFAOYSA-N 378.622 7.958 30 50 GKEA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@H]1CC/C2=N\N=C\c1cccc(F)c1 245240853 UJLUQXYREFDZQR-APTBVQDRSA-N 390.502 5.863 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc2c(c1)OCO2 754937 NQUBFKFTUAFLBN-VWLOTQADSA-N 397.474 5.878 30 50 GKEA O=C1CCCC2=C1[C@H](c1ccccc1C(F)(F)F)Nc1ccc3ccccc3c12 759560 QWNICSBLSSKMIE-QHCPKHFHSA-N 393.408 6.532 30 50 GKEA COc1ccc(C(=O)/C=C/Nc2ccc(Oc3ccccc3)cc2)cc1OC 1152234 WLRAUYPPOSKGBA-CCEZHUSRSA-N 375.424 5.305 30 50 GKEA COc1ccc(/C=C/C(=O)c2ccccc2)cc1COc1ccc([N+](=O)[O-])cc1 5025027 YMTGHURFTMANKP-NTUHNPAUSA-N 389.407 5.079 30 50 GKEA biogenic,in-vitro Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CC(C)(C)C 1049236 POBGAEZFYPKFMI-KRWDZBQOSA-N 389.326 6.332 30 50 GKEA CCCCCCCCCCCCSCCCCCCCCCCC(=O)O 78062267 LSEDQAPMYXQDRC-UHFFFAOYSA-N 386.686 8.236 30 50 GKEA COc1ccc(C2CC(=O)C(=CNc3cc(Cl)cc(Cl)c3)C(=O)C2)cc1 1212055 CABXRALGTJDSKC-UHFFFAOYSA-N 390.266 5.014 30 50 GKEA Cc1cc(C)c(C#N)c(SCCCCSc2nc(C)cc(C)c2C#N)n1 1918374 DSVKGJXROCITEW-UHFFFAOYSA-N 382.558 5.118 30 50 GKEA CC(C)c1ccc([C@@H](c2ccccc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)cc1 3130450 CSPLOCHTPBODKN-JOCHJYFZSA-N 399.446 5.037 30 50 GKEA C=CCSc1nc2ccccc2n1C(=O)[C@H]1[C@H](C=C(Cl)Cl)C1(C)C 12384093 OHEUGNXMCDNXGQ-XHDPSFHLSA-N 381.328 5.546 30 50 GKEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(F)c(Cl)c3)o2)SC1=S 13810006 MFLLEXMFOVLNIJ-OQLLNIDSSA-N 379.865 5.126 30 50 GKEA N#C[C@@]1(c2ccccc2)C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1 253415780 KTZAIMPHPYLLNW-XMPCQQOYSA-N 387.529 6.101 30 50 GKEA Cc1ccc(/N=C/c2cc(Br)cc(Br)c2O)c(C)c1 1107536 OPSKZOBVXVQYAI-QGMBQPNBSA-N 383.083 5.285 30 50 GKEA CC1=CC(C)(C)NC(=S)N1c1ccc(C(=O)/C=C/C=C/c2ccccc2)cc1 2898699 BFHHVOWJGPSOOJ-MKICQXMISA-N 388.536 5.516 30 50 GKEA CCCOc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 4614130 SRWVLYILVSBFJV-HSZRJFAPSA-N 376.500 5.697 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@@H]5O[C@@H]5CC[C@]4(C)[C@H]3CC[C@@]12C 257356104 FVUXRLSHCHFWTB-HKCRGBGDSA-N 386.664 7.485 30 50 GKEA Cc1ccc(COc2ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc2)cc1 2544408 QWULSRLNXWONLE-ZVHZXABRSA-N 393.487 5.034 30 50 GKEA O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccs1)n1c(nc3ccccc31)N2 4809607 FNYGJENOJHPYQU-ASSNKEHSSA-N 387.464 5.107 30 50 GKEA CCCCCCCCCC[C@H](C(=O)c1ccc(OC)c(OC)c1)[N+](C)(C)C 97950633 WSBIWGAVHRAABE-HXUWFJFHSA-N 378.577 5.492 30 50 GKEA C[C@H](c1ccccc1)c1ccc(Oc2nccc(Oc3cccc(C#N)c3)n2)cc1 1875335857 JKFWKPGIRUYHFT-GOSISDBHSA-N 393.446 6.085 30 50 GKEA CCCCCCCC(=O)N[C@@H](Nc1ccc(OC)cc1)C(Cl)(Cl)Cl 3122764 KRTJGGJLMFFXQB-MRXNPFEDSA-N 395.758 5.280 30 50 GKEA COC(=O)c1ccccc1Sc1nccc(-c2ccc(Cl)cc2)c1C#N 4053729 VRAMBWZLTKQABU-UHFFFAOYSA-N 380.856 5.211 30 50 GKEA CCN(CCC#N)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 5316500 KHZRTXVUEZJYNE-QURGRASLSA-N 392.246 6.057 30 50 GKEA in-vitro CCCCCCCCCCCCSC(=S)SC(C)(C)C(=O)OC 101410144 NHWLEOYMZVCNBC-UHFFFAOYSA-N 378.669 6.610 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C 257349080 LJNASASDNLCNOS-VRPDPZBYSA-N 394.643 7.395 30 50 GKEA CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(F)cc1F 1025228 QLWOVZVHJSUEKB-UHFFFAOYSA-N 386.438 5.365 30 50 GKEA N#Cc1ccc(Nc2nnc(-c3cc4c(ccc5ccccc54)oc3=O)s2)cc1 1183833 PMYNCEUSACEQJL-UHFFFAOYSA-N 396.431 5.080 30 50 GKEA N#CCCn1cc(C(=O)N(c2ccccc2)c2ccccc2)c(-c2cccs2)n1 5050272 MZODILOWYABBCH-UHFFFAOYSA-N 398.491 5.504 30 50 GKEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1 861570 BXDZOFTWWWREQO-QFIPXVFZSA-N 397.515 5.068 30 50 GKEA N#C[C@@H](c1ccccn1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 32099201 WCAXLPSKVMAJSQ-GFCCVEGCSA-N 381.279 5.323 30 50 GKEA COc1cc(N=C(O)[C@H]2CC23CCCC3)ccc1N=C(O)[C@@H]1CC12CCCC2 329231825 KWHOZVOMCKANCN-SJORKVTESA-N 382.504 6.032 30 50 GKEA CCOc1nc(-c2ccc3ccccc3c2)cc(-c2cccc(Cl)c2)c1C#N 2546813 ROWAPYJUUXZHPH-UHFFFAOYSA-N 384.866 6.493 30 50 GKEA CCCCCCCCCCCCCCCC[C@H](C(=O)OCC)[n+]1ccccc1 100690156 XLJYUWRFIMLXMB-XMMPIXPASA-N 390.632 6.950 30 50 GKEA Oc1ccc(Cl)cc1C=Nc1ccccc1N=Cc1cc(Cl)ccc1O 254402590 CSIRXWCKACJTAW-UHFFFAOYSA-N 385.250 5.906 30 50 GKEA N#Cc1ccc(CSc2nnc(COc3ccccc3)n2-c2ccccc2)cc1 1076985 PCDSVGGOZLHSAE-UHFFFAOYSA-N 398.491 5.010 30 50 GKEA N#Cc1c(Nc2ccc(Cl)cc2)sc(C(=O)c2sccc2Cl)c1N 2381132 UMKAPEPIHGBSSW-UHFFFAOYSA-N 394.308 5.545 30 50 GKEA CC(C)c1ccc([C@H](C=C2C(=O)c3ccccc3C2=O)CC(=O)C(C)(C)C)cc1 3121751 CCFPAZSTQSJWBW-LJQANCHMSA-N 388.507 5.905 30 50 GKEA CC(C)(C)c1cc(/C=C/C(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O 5187252 RQCFLZRSZPRZCJ-KPKJPENVSA-N 381.472 5.792 30 50 GKEA CCCCCCCC(=O)N[C@@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl 97950783 PMNXKWYKTDOLPZ-OAHLLOKOSA-N 383.722 5.411 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(Cl)cc1 2305920 BUNDVYAZXGGGAU-XMMPIXPASA-N 387.910 6.803 30 50 GKEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc(Cl)cc1 5059171 WMEHTCWPJURYQK-HXUWFJFHSA-N 397.902 5.499 30 50 GKEA O=C(Nc1ccc(Cl)cc1)O/N=c1\cc(-c2ccccc2)oc2ccccc12 5378623 BUHCRSSUHVVFJI-NCELDCMTSA-N 390.826 5.818 30 50 GKEA N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccc2ccccc2c1 1140779 XPBDAKSBTLAVAT-UHFFFAOYSA-N 380.472 6.115 30 50 GKEA aggregator O=P(/N=C(/O)C(Cl)(Cl)Cl)(Oc1ccccc1)Oc1ccccc1 8381449 MWCDMELVLIYYFZ-UHFFFAOYSA-N 394.578 5.579 30 50 GKEA COCOc1ccc(N=C(O)c2ccc(-c3nc4ccccc4s3)s2)cc1 328591398 DHTZWRLOWXJOIU-UHFFFAOYSA-N 396.493 5.644 30 50 GKEA Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1 1774020765 ILHNIWOZZKIBNW-UHFFFAOYSA-N 392.242 5.128 30 50 GKEA Cc1cc(C)c(C#N)c(SC[C@H](O)CSc2ccc(C(C)(C)C)cc2)n1 1139878 YJASSEGPGVNGCQ-QGZVFWFLSA-N 386.586 5.113 30 50 GKEA CCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 4139914 ZYFJVOADMFSCDM-HSZRJFAPSA-N 376.500 5.697 30 50 GKEA Cc1ccc(-c2n[nH]c(=S)n2/N=C/c2c3ccccc3cc3ccccc23)cc1 6199512 ZKOOTTMOWCZLTA-MFKUBSTISA-N 394.503 6.105 30 50 GKEA C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1ccccc1Cl 19924406 SORHFCFNPGMUCN-XIEYBQDHSA-N 377.919 5.035 30 50 GKEA FC(F)(F)c1ccc(Br)cc1OC(C(F)(F)F)C(F)(F)F 169725687 PIRYORMXODMFCO-UHFFFAOYSA-N 391.027 5.340 30 50 GKEA CCN1C(=CC=Nc2ccccc2)SC(c2ccccc2)=C1c1ccccc1 1857524709 CPRQVGSGJMQBAJ-UHFFFAOYSA-N 382.532 6.825 30 50 GKEA C=CCc1ccc(O)c(-c2cc(CC=C)cc(-c3cc(CC=C)ccc3O)c2O)c1 15148440 PLBCEMUNKQWXGZ-UHFFFAOYSA-N 398.502 6.323 30 50 GKEA biogenic CCCCCCCCCCCC(=O)CCCCCCCCCCCC(=O)O 101020911 DVLGULRKOZUPEU-UHFFFAOYSA-N 382.629 7.852 30 50 GKEA COc1cccc([C@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c1 1080503 NSEBWRAIRNVQTO-QHCPKHFHSA-N 395.462 5.217 30 50 GKEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl 2055460 GBBVONKEWZWGEI-HXUWFJFHSA-N 387.907 5.041 30 50 GKEA C=CCOc1ccc(C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1Cl 2996867 LMIDWFFVIDSEBM-UHFFFAOYSA-N 384.859 5.033 30 50 GKEA COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 630820 FKEJPUCYCPOZMU-BCHFMIIMSA-N 396.490 5.675 30 50 GKEA S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1c(Cl)cccc1Cl 9320664 LHKBVWPIOOYXED-UFWORHAWSA-N 383.691 5.450 30 50 GKEA O=C1/C(=C/c2cccc(Cl)c2)SC(=S)N1/N=C/c1cccc(Cl)c1 15016602 JHESJSAOZBAACT-ZMSCOZPXSA-N 393.320 5.229 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccs1)C2=O 245241555 IWWSCPLMANPYFX-LCTWCDDLSA-N 382.569 5.634 30 50 GKEA C[C@]12CC[C@@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1Cl)C2=O 261490457 ABPLWVLRVBSYHB-UILODVLSSA-N 397.002 7.335 30 50 GKEA Cc1nnc(-c2ccccc2/C(O)=N/[C@@H]2C[C@@H]3CCC(C)(C)c4cccc2c43)o1 329500740 VWZBUIRECZGZOT-MGPUTAFESA-N 387.483 5.650 30 50 GKEA Cc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2 709530 GJZHLJMWIVFNSU-SIBVEZHUSA-N 380.491 5.975 30 50 GKEA CC(C)NC(=O)CSc1nc(-c2cccs2)cc(-c2cccs2)c1C#N 803840 WVWDKSYTMLYADC-UHFFFAOYSA-N 399.566 5.027 30 50 GKEA S=c1[nH]nc(-c2ccccc2)n1/N=C/c1c2ccccc2cc2ccccc12 2321979 LENQLZUSOKRLBK-BUVRLJJBSA-N 380.476 5.796 30 50 GKEA N#Cc1nc(C2CCCCC2)oc1NC[C@@H](c1cccs1)N1CCCCC1 1775977755 WGBGJQMENHPKCU-SFHVURJKSA-N 384.549 5.295 30 50 GKEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cn1 1857525340 BLUXDDQLXIXNPG-NHJKIDFJSA-N 380.576 5.898 30 50 GKEA CCCCCCCCCCCCCCCCCC[N+](C)(C)CCOCCC#N 100684616 SOBNCTFSOOYMRI-UHFFFAOYSA-N 395.696 7.255 30 50 GKEA Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccco1 1049174 UKQYEPKBKQREAO-MRXNPFEDSA-N 385.250 5.803 30 50 GKEA O=C1/C(=C\c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)Cc2ccccc21 5590046 XFPMEXRSUKYZHA-WJDWOHSUSA-N 381.353 5.715 30 50 GKEA CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCC 82040288 DFQOCHPHORLRID-UHFFFAOYSA-N 396.700 9.152 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2/C=C/c1ccccc1[N+](=O)[O-] 756509 KERNZZBEJXHXKW-IENJSVCTSA-N 389.455 5.157 30 50 GKEA CCCCCCCCCc1noc(-c2ccc(C3CCC(CCC)CC3)cc2)n1 100486436 YDRNAGQORVZQCT-UHFFFAOYSA-N 396.619 8.104 30 50 GKEA C=CCCCC[C@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 169748462 QVNDFQWCJFAEFY-DEOSSOPVSA-N 393.483 5.115 30 50 GKEA C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C 1501007355 INDVLXYUCBVVKW-QPNRSTRISA-N 398.675 7.555 30 50 GKEA C/C(=C/N1CCCCC1)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257356599 JEMSVASVIKMHRV-HDZIQKNVSA-N 395.631 6.524 30 50 GKEA Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2F)cc1 1077135 SCMSLUAOQWQNCY-DWXRJYCRSA-N 398.481 6.114 30 50 GKEA CCCCC[C@@H]1C(=O)/C(=C/c2ccc(Br)cc2)C[C@H]1CC(=O)O 12858247 ITQIFTCSKNMRIM-QIXNYHOWSA-N 379.294 5.093 30 50 GKEA CCCCCCCCCCCCC/C=C/[C@H](O)[C@H]1COC(c2ccccc2)=N1 101145159 AUMPNWAVBNMNDW-AILQNVPZSA-N 385.592 6.450 30 50 GKEA Cc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)n(C)n1 253505259 FNOSBAZDWKDDHT-HKQOJQLISA-N 380.576 5.724 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257357563 OWYXOXZSAKVGHJ-SCYVEFEQSA-N 396.659 7.619 30 50 GKEA CCOc1ccc2ccccc2c1C(=O)Nc1sc2c(c1C#N)CCCC2 679863 VEUUYPMXAJMVEE-UHFFFAOYSA-N 376.481 5.303 30 50 GKEA Cc1ccc(-c2nc(SCc3cccc(C)c3)c(C#N)c3c2CCCC3)cc1 4051671 SQCPNURFNDHRCJ-UHFFFAOYSA-N 384.548 6.408 30 50 GKEA CCCCCCCCCCCCCCCCCCN1CCC[C@@H](C(N)=O)C1 101014534 LDWKQNZRXXFKDS-HSZRJFAPSA-N 380.661 6.445 30 50 GKEA Cc1ccc(NC2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)cc1F 101091878 UBXFKDDJTXLMGS-UHFFFAOYSA-N 397.371 6.330 30 50 GKEA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(F)cc1)C2=O 118916307 ZEZJMEPOMUWRBS-MOLOORIASA-N 394.530 5.712 30 50 GKEA CCCOc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1 2818464 LXUWBFKLIOOJMU-SANMLTNESA-N 383.491 6.302 30 50 GKEA Cc1ccc(C(=O)Nc2c(C#N)sc(SCC#N)c2-c2ccccc2)cc1 4014202 VYJAWTKATDUZFO-UHFFFAOYSA-N 389.505 5.463 30 50 GKEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1 5100844 SEONDMUAXCMQED-QHCPKHFHSA-N 392.474 5.379 30 50 GKEA Oc1ccc2ccccc2c1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S 2235731 JCNXZQHIGXHDMU-SRZZPIQSSA-N 380.860 5.002 30 50 GKEA Fc1ccc(-c2nnc(S)n2/N=C/c2cccc(Oc3ccccc3)c2)cc1 6139402 KELDZOSRPYVEKW-OEAKJJBVSA-N 390.443 5.047 30 50 GKEA FC(F)(F)c1ccccc1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19773216 GVKUGPCEFUYALX-JVWAILMASA-N 397.444 5.010 30 50 GKEA C[C@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C#N)C1 687043 CSFSKNMOYYRLSG-JTQLQIEISA-N 395.311 5.069 30 50 GKEA Cc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1 1543482 NCEQLLNVRRTCKJ-UHFFFAOYSA-N 392.498 6.206 30 50 GKEA in-vitro CCCCCCCc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)o2)cc1 2027975 XEUJZMUWRZGAAL-UHFFFAOYSA-N 396.534 7.584 30 50 GKEA COc1ccc([C@H](c2ccc(Cl)cc2)[C@H](C#N)c2ccc(Cl)cc2)cc1 3086248 SPFDCCGTBRZWAV-YADHBBJMSA-N 382.290 6.441 30 50 GKEA N#Cc1ccc(Oc2ccc(C(=O)Nc3ccc(Cl)cc3Cl)cc2)cc1 826897 PQFBPYCPKLFLDP-UHFFFAOYSA-N 383.234 5.910 30 50 GKEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 1066178 NMFSZHCMHWNBFU-HXUWFJFHSA-N 399.556 5.228 30 50 GKEA O=C1/C(=C/c2ccccc2)S[C@H]2c3ccccc3C(=O)N2Cc2sccc21 4108857 YOALXIDWTXMNLX-VWOYCULZSA-N 389.501 5.373 30 50 GKEA Cc1c(CCC(C)C)c(NCCc2ccccc2)n2c(nc3ccccc32)c1C#N 4674724 TWHIVVCPSXTLTG-UHFFFAOYSA-N 396.538 5.911 30 50 GKEA O=C1CCCC2=C1[C@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2 5102711 PPTKSUDPTWRSLB-QHCPKHFHSA-N 384.435 5.100 30 50 GKEA Clc1cccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 19771434 URCVMOMVYOGAMN-LGUFXXKBSA-N 389.930 5.081 30 50 GKEA O=C1c2ccccc2/C(=N/c2ccc3cccnc3c2)[C@H]1c1ccc([N+](=O)[O-])cc1 109898671 LCKHYSCZKBGWKL-BQSZEUOTSA-N 393.402 5.244 30 50 GKEA N#Cc1c(SCc2ccc(C(=O)O)cc2)nc2c(c1-c1ccccc1)CCC2 4620233 JZDSMWSDBSCBGA-UHFFFAOYSA-N 386.476 5.099 30 50 GKEA COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccn2)cc1 5137232 GBAAEFXMKIWZKF-SSOJOUAXSA-N 397.478 5.070 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CC)CCCC 100023195 OPJWPPVYCOPDCM-RUZDIDTESA-N 396.700 9.008 30 50 GKEA in-vitro C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C/C(=C\c1ccc(Cl)cc1)C2=O 245253973 WCHUABIOEGJTRD-NTNOTESOSA-N 392.926 6.164 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257346679 GWOSBUGZGFVDDS-IRBMAWCRSA-N 398.631 6.776 30 50 GKEA CCCNc1nc(SCc2ccccc2Cl)nc(-c2ccccc2)c1C#N 4042157 YFINKTDPLMGDSU-UHFFFAOYSA-N 394.931 5.783 30 50 GKEA CCOCCC(=O)Nc1cc(Cl)c([C@@H](C#N)c2ccc(Cl)cc2)cc1C 4806290 KBWCODMSLSTRNF-KRWDZBQOSA-N 391.298 5.322 30 50 GKEA c1ccc(C/C(=N/N=C(/Cc2ccccc2)c2ccccc2)c2ccccc2)cc1 4947605 HWHDZCPTMRTNPT-ZUELCTOOSA-N 388.514 6.365 30 50 GKEA C=CCC1(CC=C)CCCN1C(=O)c1cc(COc2ccccc2SC)on1 12302577 NFMGBYTUDDAIIG-UHFFFAOYSA-N 398.528 5.103 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccccc1/C=C/C(=O)O 102312751 SHUHQKCLEHGHQP-QZQOTICOSA-N 388.592 7.645 30 50 GKEA C=CCOc1ccc(C2=NN3[C@@H](C2)c2ccccc2O[C@H]3c2ccccc2)cc1 245241793 OWXHCAALULOPQF-ZCYQVOJMSA-N 382.463 5.494 30 50 GKEA Oc1ccc(Br)cc1/C=N/N=C(c1ccccc1)c1ccccc1 2087542 MCRAMGCIBYYDPI-HYARGMPZSA-N 379.257 5.026 30 50 GKEA CCCCCCCCc1nnc(NC(=O)c2ccc(Br)cc2)s1 2842685 XNNYMQVGBSHEEU-UHFFFAOYSA-N 396.354 5.456 30 50 GKEA O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)Sc2ccccc21 4474166 XHRRWMHWTUQGIN-VCHYOVAHSA-N 383.812 5.838 30 50 GKEA C[C@@H]1CC2=CCCC(C)(C)[C@H]2C[C@H]1/C=N/Nc1nnc2c(n1)[nH]c1ccccc12 245227093 ZJMNWWOSWJJSTK-JGMUOOBSSA-N 388.519 5.313 30 50 GKEA biogenic CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccccc1C(=O)O 713083 QQXTTWFIOGRJJP-DEOSSOPVSA-N 397.474 5.848 30 50 GKEA C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 3978003 MECHNRXZTMCUDQ-YMQRGZDOSA-N 396.659 7.641 30 50 GKEA endogenous,in-man CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3cc4c(cc32)OCO4)cc1 217732876 IOSIRTRMZQGJMH-LJQANCHMSA-N 396.483 5.596 30 50 GKEA biogenic Cc1c(C#N)c2c3ccccc3ccn2c1C(=O)Nc1cccc(C(F)(F)F)c1 5677952 SZJIPBCPXBOCBP-UHFFFAOYSA-N 393.368 5.544 30 50 GKEA CCCSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N 2275809 HQLKPOAQGYTOCT-UHFFFAOYSA-N 390.508 5.807 30 50 GKEA S=C(N/N=C/c1cccc(OCc2ccc(Cl)cc2)c1)Nc1ccccc1 2542638 PDFUOPLAWAAVMC-OEAKJJBVSA-N 395.915 5.240 30 50 GKEA CC(C)c1ccc(N/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)cc1 4998615 OWYMFDGVRRISII-UHFFFAOYSA-N 378.497 5.058 30 50 GKEA CCC/C(=N\Nc1nc(-c2cc(OC)ccc2OC)cs1)c1ccccc1 43761316 KKNOVZQQRDHGOA-PTGBLXJZSA-N 381.501 5.444 30 50 GKEA C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(F)cc1)C2=O 253500775 ZEZJMEPOMUWRBS-LMBKNKKASA-N 394.530 5.712 30 50 GKEA C=C[C@@]1(C)C[C@H](Sc2ccccc2)O[C@@H]([C@]2(C)C3=C(CCC3=O)CC[C@@H]2C)C1 71786319 BZZIHBDJKCVSRV-HLEJILCDSA-N 396.596 6.572 30 50 GKEA CCCCCCCCCCCCCCCc1nnc(SCC(=O)OC)[nH]1 100742414 WUICDGWLSVVRSO-UHFFFAOYSA-N 383.602 5.704 30 50 GKEA COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]5CCC[C@@]5(C)CC[C@H]43)CC2=O)cc1 257349144 LTFRLNBDXHBWRH-RSDAEFMDSA-N 392.583 6.690 30 50 GKEA O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2 795673 VZHOTMWUFKXBAK-IQMFZBJNSA-N 390.870 5.913 30 50 GKEA CCCCCCCOc1ccc([N+](=O)[O-])cc1COc1ccc(Cl)cc1C 2166688 SKUXRDVUSZMCGW-UHFFFAOYSA-N 391.895 6.485 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257356973 LJNASASDNLCNOS-KZHFSMDZSA-N 394.643 7.395 30 50 GKEA Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)s1 1066414 FOFOYQPHUBDCMX-OSPHWJPCSA-N 386.520 6.036 30 50 GKEA C=CCn1c(SCc2ccc(Cl)cc2Cl)nc2sc(C)cc2c1=O 1133568 IVYOMVXERCFUAQ-UHFFFAOYSA-N 397.352 5.552 30 50 GKEA Cc1ccc(S(=O)(=O)/N=C(\Nc2ccccc2C)c2ccc(Cl)cc2)cc1 12378349 ZXEFJJLSMRZOPE-UHFFFAOYSA-N 398.915 5.204 30 50 GKEA CCOC(=O)c1cccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)c1 12411165 NTWIRJOWUCOVNJ-MOSHPQCFSA-N 376.433 5.453 30 50 GKEA O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccsc1)Nc1ccccc1N2 718169 DECVIFBAUGYMJO-SZNDQCEHSA-N 378.522 5.789 30 50 GKEA COc1c(C)cccc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C(C)(C)C)C2 1841845 QSOCOHIYSDFBBZ-AWEZNQCLSA-N 382.529 5.340 30 50 GKEA O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@@H]1c1ccccc1)c1ccccc1 9015465 ZSELYWTVVTWEEM-HXUWFJFHSA-N 389.838 5.123 30 50 GKEA C/C(=N\Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)c(Cl)c1 35653442 PKRJTUKWKLYXNJ-LSHDLFTRSA-N 396.730 6.606 30 50 GKEA C=CCSc1nnc2c(n1)O[C@@H](c1cccc3ccccc13)Nc1ccccc1-2 2874275 NCVIJHFNXDIJNV-NRFANRHFSA-N 398.491 5.473 30 50 GKEA CCCCCCCCCCCCCCCC[n+]1ccn(Cc2ccccc2)c1C 17654925 ZZXUNAFAKNKXFW-UHFFFAOYSA-N 397.671 7.614 30 50 GKEA in-vitro CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1c(F)cccc1Cl 170615321 LINPVMFQWOMQFI-IIBYNOLFSA-N 386.850 5.107 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@@]12C 257348740 IIPHPVVRBVBREZ-KJBIZHMKSA-N 384.648 7.453 30 50 GKEA C/C(=N/N(C)c1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(O)cc1 12342840 HZJWTZHSEDEERZ-VEILYXNESA-N 394.478 5.377 30 50 GKEA CCCCCCCCCCCCCCCCCC1=Nc2ccccc2NC(=O)C1 100758595 QJGLKJGNFYAVHH-UHFFFAOYSA-N 398.635 8.363 30 50 GKEA Cc1cccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 1268364 HDYOQCQADXFKLH-HNNXBMFYSA-N 382.529 5.097 30 50 GKEA COc1ccc(-c2n[nH]c(=S)n2/N=C/c2ccc(-c3ccccc3)cc2)cc1 2358203 PMRTYMUBLOBNDA-HZHRSRAPSA-N 386.480 5.165 30 50 GKEA C=CCSc1nnc2c(n1)O[C@H](c1cccc3ccccc13)Nc1ccccc1-2 2874274 NCVIJHFNXDIJNV-OAQYLSRUSA-N 398.491 5.473 30 50 GKEA Cc1ccc(OC(=O)c2ccc(F)cc2)c(C(=O)/C=C/c2ccccc2F)c1 4279041 CTSVPZPIAPRDCY-FMIVXFBMSA-N 378.374 5.389 30 50 GKEA Oc1ccccc1-c1cc(-c2ccccc2)nc(N/N=C/c2ccc(F)cc2)n1 4481787 OJCPQZJGWODJJI-MFKUBSTISA-N 384.414 5.101 30 50 GKEA O=C1C[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1 4915990 CJLXPQWQMWMYTE-GWCFXTLKSA-N 392.307 5.059 30 50 GKEA CCCCCCCC[C@H](c1nc2ccccc2s1)n1nnc2ccccc21 102997105 WMCBEWGXNHMSHT-HXUWFJFHSA-N 378.545 6.381 30 50 GKEA N#Cc1nc(-c2ccc(Cl)cc2)oc1N(Cc1ccccc1)Cc1ccco1 170623770 DISCPOSDFAKMLO-UHFFFAOYSA-N 389.842 5.666 30 50 GKEA COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)nc3ccccc23)cc1OC 4989994 DJRMDNNGXJDPEU-MFKUBSTISA-N 398.466 5.068 30 50 GKEA CCC(CC)=N[n+]1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1 5307146 VUHCNZIKGXLJKX-UHFFFAOYSA-N 391.538 6.999 30 50 GKEA CC1=C(C(=O)OCC(C)C)[C@@H](c2cccc3ccccc23)C2=C(CCCC2=O)N1 19774567 UVLZBIXCZAPYBP-HSZRJFAPSA-N 389.495 5.007 30 50 GKEA C[C@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1 100001948 UXJFDYIHRJGPFS-CICSQNLLSA-N 394.474 5.787 30 50 GKEA in-vivo C=CCSc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl 5283148 ZKKOGRQGQKOUJC-UHFFFAOYSA-N 383.256 5.432 30 50 GKEA CCCCCCCCCCCCOc1ccccc1-c1nc2ccccc2[nH]1 100733882 AVDMJKKDJPGBNV-UHFFFAOYSA-N 378.560 7.530 30 50 GKEA C#Cc1ccc(-c2nc(-c3ccc(-c4ccccc4C(F)(F)F)o3)[nH]c2C)cc1 1875365493 IVXYCLZMTKGLLU-UHFFFAOYSA-N 392.380 6.312 30 50 GKEA O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@H](c1cccs1)Nc1ccccc1N2 1068023 YJMNXFXVEFSOHT-WNSKOXEYSA-N 390.483 5.867 30 50 GKEA CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H]1CC[P@](=O)(O)O1 64859250 IAGUMCXYAAGWJD-FQQSSWHASA-N 388.485 5.761 30 50 GKEA in-vitro O=C1C(=Cc2cn(Cc3ccccc3F)c3ccccc23)C(=O)c2ccccc21 980608 BDZKKERDTDEFPJ-UHFFFAOYSA-N 381.406 5.291 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccccn4)c3c2C1 5614597 GDKLXWFRLSVLEU-DSKMXOTJSA-N 379.533 5.073 30 50 GKEA O=[N+]([O-])c1cccc(/N=N/C(=N/Nc2cccc([N+](=O)[O-])c2)c2ccccc2)c1 5733053 GEOFSTOPAFHMHD-FACDVXMNSA-N 390.359 5.061 30 50 GKEA CCN(CC)P(=N/N=N/c1ccccc1C#N)(N(CC)CC)N(CC)CC 4779383 WUNOLKOLLXYPJB-QURGRASLSA-N 391.504 5.529 30 50 GKEA CCCCCCCCCCCC(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C 100813048 JOIFWIJNENXQBY-UHFFFAOYSA-N 393.553 5.637 30 50 GKEA Cc1occc1C(=O)Nc1scc(-c2ccc(Cl)c(Cl)c2)c1C#N 1053423 UZAZHQMFCJRXBW-UHFFFAOYSA-N 377.252 5.747 30 50 GKEA COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 1199365 SQBJWHNRKHPMAE-AFMDSPMNSA-N 396.490 5.675 30 50 GKEA CC[C@H](C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 4614305 RDXMIVZZCZAIAY-FYSMJZIKSA-N 390.527 6.086 30 50 GKEA COc1ccc(/C=C/C(=O)c2ccccc2)cc1COc1ccc(Cl)cc1 4811877 QBWPHRWCSIEVAR-NTUHNPAUSA-N 378.855 5.824 30 50 GKEA biogenic,in-vitro N#Cc1nc(-c2cccc3ccccc23)oc1NC[C@@H]1C[C@@H]1c1cccc(F)c1 1775976497 NIXAPPUTVYQPOF-LAUBAEHRSA-N 383.426 5.721 30 50 GKEA N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2ccc(Cl)cc2Cl)c1=O 3133084 OOCPVMNTAXZQQD-UHFFFAOYSA-N 389.669 5.395 30 50 GKEA CCCOc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 4139924 ZYFJVOADMFSCDM-QHCPKHFHSA-N 376.500 5.697 30 50 GKEA CCCCc1ccc(Nc2cc(CCC)c(C#N)c3nc4ccccc4n23)cc1 4674693 RSFXPQHUGJYENF-UHFFFAOYSA-N 382.511 6.398 30 50 GKEA C=CCn1c(SCc2ccc(Cl)cc2)nc2sc(CC)cc2c1=O 1154372 BJKXUTIHJDTBAB-UHFFFAOYSA-N 376.934 5.152 30 50 GKEA COc1ccc(C(=O)/C(=C/c2ccc(C(C)C)cc2)c2nc3ccccc3o2)cc1 4834174 DJFBVGQRAFFXAC-JWGURIENSA-N 397.474 6.383 30 50 GKEA C=CCOc1ccc2c(=O)c(Oc3cc(C)cc(C)c3)c(C(F)(F)F)oc2c1 1769092 FMXLWKDLHJZXEN-UHFFFAOYSA-N 390.357 5.786 30 50 GKEA Cc1cc(C)c(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)c(Cl)c1 2867198 LAUWEFMNERGEPJ-NSHDSACASA-N 388.920 5.032 30 50 GKEA Cc1ccc2c(c1)N[C@@H](c1ccc(O)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 5090766 BUBOLLTWIXGDEY-BCHFMIIMSA-N 396.490 5.680 30 50 GKEA CC(C)[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1 13633537 YXGCKQSCISYXIL-VIJSPRBVSA-N 395.546 5.517 30 50 GKEA CCCCCCCCCCCC(=O)NC(=S)Nc1cc(OC)ccc1OC 100813330 CTNBRWQQGPHASM-UHFFFAOYSA-N 394.581 5.438 30 50 GKEA FC(F)(F)c1ccc(OC(C(F)(F)F)C(F)(F)F)cc1Br 169725653 UHEBGNRDYXXOQE-UHFFFAOYSA-N 391.027 5.340 30 50 GKEA CCCC[Sn](/C=C1\CC[C@H](C)C1=O)(CCCC)CCCC 169836983 UQQNDSNHSMSVKH-MAJYTBHHSA-N 399.207 6.300 30 50 GKEA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cn1 253534493 BLUXDDQLXIXNPG-BZXXLDHRSA-N 380.576 5.898 30 50 GKEA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/c2ccc(C(=O)O)cc2)cc1F 1857798764 AFZLCOHWXKAURH-VULFUBBASA-N 399.425 5.436 30 50 GKEA CC1=C(C(=O)OC2CCCC2)[C@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1 1213371 MEEGYDZEVKBMFF-QFIPXVFZSA-N 393.527 5.085 30 50 GKEA CCCCCCCC(=O)Nc1sc(C)c(-c2ccc([C@H](C)CC)cc2)c1C#N 2773583 JSHOEHIGSTUSBF-QGZVFWFLSA-N 396.600 7.408 30 50 GKEA N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCCCC2 2739239 OABACFMOGPNSJM-UHFFFAOYSA-N 389.864 5.093 30 50 GKEA Sc1nnc(-c2ccccc2Cl)n1/N=C/C(Cl)=C/c1ccccc1 6192648 NTVNUMCYFHRWSA-ULCUFOFXSA-N 375.284 5.001 30 50 GKEA Cc1ccc([C@H](/N=C(/O)c2ccc(C(F)(F)F)nc2C)c2ccccn2)cc1 328591559 KKJSYUVIHZUVST-IBGZPJMESA-N 385.389 5.206 30 50 GKEA N#Cc1ccc(CSc2nnc(-c3ccccc3F)n2-c2ccccc2)cc1 1058111 SSHGOQITPBBEJA-UHFFFAOYSA-N 386.455 5.237 30 50 GKEA CC(=O)[C@@]12CC(C)=C(C)C[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118913460 DWXXDCFQXAHBDL-NBLSFGMGSA-N 394.599 6.450 30 50 GKEA C/C(=N\N1C(=O)c2ccccc2N[C@H]1c1ccccc1Cl)c1ccccc1O 4872322 LQVIENAJCRBSOD-PFRKPPGBSA-N 391.858 5.036 30 50 GKEA CC(C)=CCOc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)cc1 2834941 CTZDHCMXRRVIFH-ZHZULCJRSA-N 395.549 5.935 30 50 GKEA Clc1ccc(-c2cs/c(=N\c3ccccc3)n2/N=C/c2ccccc2)cc1 13785546 ZXBPLEAAWUZTKJ-JZIGQTSASA-N 389.911 5.985 30 50 GKEA O=C1C[C@@H](c2cccs2)CC2=C1[C@H]1c3ccccc3C(=O)N1c1ccccc1N2 1408923 UGOMBOCOCASTDK-LFVRLGFBSA-N 398.487 5.276 30 50 GKEA C=C(C)CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1-c1ccc(OC)cc1 2232630 WKNRBBTYVUHIJG-UHFFFAOYSA-N 393.556 5.909 30 50 GKEA S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(OCc2ccccc2)c1 2356448 YAYCDEASUJQTQN-HZHRSRAPSA-N 392.528 5.450 30 50 GKEA N#Cc1c(SCc2cccc(Cl)c2)nc(-c2ccccc2)c2c1CCC2 4051667 RZYTZBMJDOQCSY-UHFFFAOYSA-N 376.912 6.055 30 50 GKEA Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)o2)cc1 4199739 CRIDWQJLQWLKSC-CJAUYULYSA-N 384.479 5.876 30 50 GKEA CC(C)SC1=Nc2ccccc2/C1=N/Nc1c(Cl)cc(Cl)cc1Cl 13396775 JADATXHYDRYDGR-JCMHNJIXSA-N 398.746 6.648 30 50 GKEA CCCCCCCCCCCCCCCC[n+]1ccc(-c2ccccc2)cc1 196419906 PUOIVPOJQMZBOD-UHFFFAOYSA-N 380.640 8.122 30 50 GKEA CN(/N=C\c1ccccc1Cl)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 4977380 ZDHGXTLMAGNHHX-ONUIUJJFSA-N 398.897 5.934 30 50 GKEA Cc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 709544 SYXIJVMPCKGWHN-RXFWQSSRSA-N 380.491 5.975 30 50 GKEA Cc1cc(NCc2ccc(Cl)cc2Cl)n2c(nc3ccccc32)c1C#N 1421412 WHHJOQICRGRTRJ-UHFFFAOYSA-N 381.266 5.587 30 50 GKEA C=C1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257349498 OMXMJJANSZPKPZ-MBXWITQKSA-N 384.692 8.664 30 50 GKEA O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1ccc(Cl)cc1 4159713 ULEPZRXQSKJZTN-RMKNXTFCSA-N 377.654 6.803 30 50 GKEA C[C@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC[C@H]1c1cccs1 251524786 BZHDWIGTAULBAA-PBHICJAKSA-N 399.585 5.114 30 50 GKEA OC(=Nc1cc(Cl)c(Cl)cc1O)c1ccc(F)cc1Br 328591182 YWEUKCRTBCWMDD-UHFFFAOYSA-N 379.012 5.237 30 50 GKEA Cc1nc(C2(/N=C(/O)[C@@H]3C[C@H]3c3cccc4ccccc34)CCCCC2)no1 328638084 BHKBHYWUFVXWHN-VQTJNVASSA-N 375.472 5.451 30 50 GKEA CN(C)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1 1157963 ZTPQRAPCMROKJZ-AREMUKBSSA-N 396.534 6.215 30 50 GKEA CCCOc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)cc1 4185066 ZEKUWMZXYJAQIG-DEOSSOPVSA-N 398.506 5.897 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1coc2ccccc2c1=O 18143737 WTHWBKYQSVIVNY-QFIPXVFZSA-N 386.451 5.015 30 50 GKEA biogenic CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 19536434 OTFDWSUSTRONCA-OAQYLSRUSA-N 399.918 5.184 30 50 GKEA CCn1ncc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c1C 253503702 HLNMGFKCMXUKSU-PSUVGDFMSA-N 394.603 6.207 30 50 GKEA COc1ccc([C@@H](c2ccc(Cl)cc2)[C@H](C#N)c2ccc(Cl)cc2)cc1 3086247 SPFDCCGTBRZWAV-FGZHOGPDSA-N 382.290 6.441 30 50 GKEA CCCCCCCCCCCCCCCCOc1cc(OC)ccc1C(=O)O 100813412 IDENFYGZSJMXHT-UHFFFAOYSA-N 392.580 7.254 30 50 GKEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccncc1 4973569 BUNNUHHJZKHAIH-SSOJOUAXSA-N 397.478 5.070 30 50 GKEA CCCCCCCCCCCCCCCCCCSc1ccccc1N 100853190 KPLREFLIZTYAJQ-UHFFFAOYSA-N 377.682 8.622 30 50 GKEA C=CCc1cccc2cc(C(=O)NC(c3ccccc3)c3ccccc3)c(=O)oc12 2910597 MVRAHHOAILHJEA-UHFFFAOYSA-N 395.458 5.041 30 50 GKEA CC(C)c1ccc([C@@H](C=C2C(=O)c3ccccc3C2=O)CC(=O)C(C)(C)C)cc1 3121752 CCFPAZSTQSJWBW-IBGZPJMESA-N 388.507 5.905 30 50 GKEA O=[N+]([O-])c1ccc(/N=N/C(=N\Nc2ccc(Cl)cc2)c2ccccc2)cc1 5003162 ZYSJMBUXTQPVAU-IEDQNEBGSA-N 379.807 5.806 30 50 GKEA CCCCCCCCCCCCCCCC(=O)CC(=O)N(C)c1ccccc1 101017707 LYHKJPPBPUGKNZ-UHFFFAOYSA-N 387.608 7.090 30 50 GKEA CC(/C=C1\SC=C(c2ccccc2)N1c1ccccc1)=Nc1ccc(C)cc1 820386114 WYESEEZURFRDML-ZEWQRUOYSA-N 382.532 7.181 30 50 GKEA CCC[C@H](CNc1oc(/C=C/c2ccc(F)cc2)nc1C#N)c1ccccc1 1775976253 PTULNBFQYZXDIG-FIIODCPWSA-N 375.447 5.852 30 50 GKEA Cc1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)n(C)n1 1857525418 FNOSBAZDWKDDHT-SPIHWQCSSA-N 380.576 5.724 30 50 GKEA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 648021 QDPDMGZCWMXMCS-YJYMSZOUSA-N 382.529 5.158 30 50 GKEA Cc1cccc(/N=C/c2c(Nc3cccc(C)c3)nc3c(C)cccn3c2=O)c1 677393 TWMIHMOOUJNCSO-MFKUBSTISA-N 382.467 5.114 30 50 GKEA CCOc1cccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c1 4413746 GRKMGALGKBSTAH-JOCHJYFZSA-N 391.467 5.015 30 50 GKEA Cc1ccc(CN2CCN(/N=C\c3c4ccccc4cc4ccccc34)CC2)cc1 19826036 PGIXTEXPTDLBHA-USHMODERSA-N 393.534 5.453 30 50 GKEA c1ccc(C/C(=N\N=C(/Cc2ccccc2)c2ccccc2)c2ccccc2)cc1 38167689 HWHDZCPTMRTNPT-QAVVBOBSSA-N 388.514 6.365 30 50 GKEA N#CC1CCN(Cc2cn(-c3ccc(F)cc3)nc2-c2ccccc2Cl)CC1 72476571 DBNVFZVAJRCJFC-UHFFFAOYSA-N 394.881 5.067 30 50 GKEA O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cccc(F)c1)Nc1ccccc1N2 815792 NPWLIISVSZVNHR-CMJOXMDJSA-N 390.483 5.867 30 50 GKEA CCc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1 2070686 COWDEZSXEYOZRN-SANMLTNESA-N 381.519 6.712 30 50 GKEA CCOc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1 5791084 RNPNZCALEQUMML-HYARGMPZSA-N 380.517 5.186 30 50 GKEA C/C(=N/N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(Cl)cc1 19773144 WJQWUABZIOVRBY-BWAHOGKJSA-N 377.919 5.035 30 50 GKEA CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC 38158021 QQJDHWMADUVRDL-UHFFFAOYSA-N 382.741 8.905 30 50 GKEA in-vitro O=C(/C=C/c1ccc(-c2ccccc2Br)o1)c1ccc(Cl)cc1 4853534 BZBJFSMXNUPBCL-PKNBQFBNSA-N 387.660 6.259 30 50 GKEA CCCCCCCCCC[N+](C)(C)CCOCCOC(=O)c1ccccc1 101012330 FJAKCTFQCXITND-UHFFFAOYSA-N 378.577 5.077 30 50 GKEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1ccc(C(C)C)cc1 170618124 FXFLVKQKRZNLQA-XUZZJYLKSA-N 392.495 5.138 30 50 GKEA Cc1c(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cnn1C 1857524657 FHBPPNPYHCJYHP-JGGXTLGKSA-N 380.576 5.724 30 50 GKEA COc1ccccc1/C=C/C=N/n1c(S)nnc1-c1ccc(C(C)(C)C)cc1 2325502 IVTVKOFCRNPTJS-XDSHLJPPSA-N 392.528 5.087 30 50 GKEA CCCCCCCc1ccc(-c2noc(-c3ccc(OCCCC)cc3)n2)cc1 2837532 GLFUSRGCUQGEFV-UHFFFAOYSA-N 392.543 7.095 30 50 GKEA O=C1SC(SCc2ccccc2)=N/C1=C\c1ccccc1OC1CCCC1 4952923 PXRJRRINTJQSDS-RGEXLXHISA-N 395.549 5.912 30 50 GKEA CCCCc1ccc(-c2ccc(C#Cc3c(F)cc(CCC)cc3F)cc2)cc1 222685374 RBJRHDYLEBIIBC-UHFFFAOYSA-N 388.501 7.327 30 50 GKEA CCOc1ccc(/C=C2/C[C@H](CC)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1 252514742 DBKQCMQFPJSIHK-KOYHOEFZSA-N 390.523 6.340 30 50 GKEA N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1S[C@H]1CCCCC1=O 2838297 BKABCGYPEKWRHR-NRFANRHFSA-N 390.533 5.953 30 50 GKEA N#CCSc1sc(C#N)c(NC(=O)c2ccccc2)c1-c1ccccc1 4014198 JOCODXTYJXXHSR-UHFFFAOYSA-N 375.478 5.155 30 50 GKEA aggregator Cc1ccc(CN2CCN(/N=C/c3c4ccccc4cc4ccccc34)CC2)cc1 20101745 PGIXTEXPTDLBHA-TURZUDJPSA-N 393.534 5.453 30 50 GKEA O=C1C=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@H]2S1 22066873 QWWKINCXTMBNIV-XMMPIXPASA-N 397.543 5.253 30 50 GKEA in-vitro CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccccc1Cl 659179 HXQWSPXXQBINLN-UHFFFAOYSA-N 383.919 5.313 30 50 GKEA C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(CC)cc3)c2C)SC1=S 1186785 CHZRANMSTGMDRP-UYRXBGFRSA-N 382.554 5.044 30 50 GKEA CCCCCCCCCCCCSc1ncnc2sc3c(c12)CCCC3 3146377 HPPJTWICJHQPNQ-UHFFFAOYSA-N 390.662 7.583 30 50 GKEA CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(C)cc1 100061148 LXAJCOHPBQVOJT-UHFFFAOYSA-N 395.653 6.755 30 50 GKEA Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C 253508359 FHBPPNPYHCJYHP-CUWBLIAMSA-N 380.576 5.724 30 50 GKEA N#Cc1nc(-c2cccc3ccccc23)oc1NC[C@H]1C[C@H]1c1cccc(F)c1 1775976500 NIXAPPUTVYQPOF-UTKZUKDTSA-N 383.426 5.721 30 50 GKEA N#Cc1cc(F)c(N[C@H]2CCCOc3c(Cl)cccc32)cc1Br 2325759409 LYJGIUMRORVLHH-HNNXBMFYSA-N 395.659 5.439 30 50 GKEA Cc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2 709531 GJZHLJMWIVFNSU-AFMDSPMNSA-N 380.491 5.975 30 50 GKEA N#Cc1ccccc1NC(=O)c1cccc(COc2ccc(Cl)cc2Cl)c1 1136922 QBOLASORVWGADA-UHFFFAOYSA-N 397.261 5.696 30 50 GKEA aggregator C=C[C@H]1Oc2ccc(Cl)cc2NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2 2927327 RUYXBXQMOZOPDU-LJQANCHMSA-N 385.935 5.965 30 50 GKEA Cc1ccc2c(c1)C=C[C@H]1N2[C@H](C(=O)C(C)(C)C)[C@@H](c2ccccc2)C1(C#N)C#N 4619129 JWDRLCSIVQWUDO-ZLNRFVROSA-N 395.506 5.012 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CCCC[C@]5(C)[C@@H]3CC[C@@]12C 257349469 OJFSRAVBTAGBIM-UWFAUBLZSA-N 386.664 7.629 30 50 GKEA Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)s1 1066424 FOFOYQPHUBDCMX-BXKMTCNYSA-N 386.520 6.036 30 50 GKEA COc1ccccc1/C=C/C(=O)c1cc(F)ccc1OC(=O)c1cccs1 4279070 KQULTEJXQIEOEO-CSKARUKUSA-N 382.412 5.011 30 50 GKEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 5059173 WMEHTCWPJURYQK-FQEVSTJZSA-N 397.902 5.499 30 50 GKEA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC/C2=N\N=C\c1cccc(F)c1 13881899 UJLUQXYREFDZQR-VJGSLMQASA-N 390.502 5.863 30 50 GKEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@@H]1c1ccccc1 20617819 GMHMTMKMMCYLAL-FQEVSTJZSA-N 397.902 5.499 30 50 GKEA FC(F)(F)Oc1ccc(N=CC=CNc2ccc(OC(F)(F)F)cc2)cc1 2052019319 HPOQGNPHUPVIGH-UHFFFAOYSA-N 390.283 5.812 30 50 GKEA COc1ccc([C@@H]2CC(=O)C=C(Nc3cc(Cl)cc(Cl)c3)C2)cc1OC 647530 ISQYWQTZHYNASV-ZDUSSCGKSA-N 392.282 5.453 30 50 GKEA C=CCOc1ccc2c(=O)c(Oc3ccc(C)cc3)c(C(F)(F)F)oc2c1 4056484 WBFZDMWIDFOAOV-UHFFFAOYSA-N 376.330 5.477 30 50 GKEA CC(/C=C1\N=C(SCc2ccccc2Cl)SC1=O)=C\c1ccccc1 4660206 NVWXUGMSOZSZRF-UJUKKVGJSA-N 385.941 6.190 30 50 GKEA CCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)cc32)cc1 4794624 SJMHVMZLOZTLAP-QHCPKHFHSA-N 391.511 5.467 30 50 GKEA C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1ccc(-c2ccccc2)cc1 4985265 NMKIKEJNRBYDGU-NLRVBDNBSA-N 383.520 6.622 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cccnc4)c3c2C1 5501453 DMGLGECMNSEBFP-HURLIOHXSA-N 379.533 5.073 30 50 GKEA COc1ccccc1[C@@H]1Nc2cc3ccccc3cc2C2=C1C(=O)CC(C)(C)C2 712124 OTBHAVOXEOOLLV-VWLOTQADSA-N 383.491 6.158 30 50 GKEA CC[C@H](C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 4614301 RDXMIVZZCZAIAY-UPCLLVRISA-N 390.527 6.086 30 50 GKEA C=C(C)COc1cccc(NC(=S)NCc2cccc(C(F)(F)F)c2)c1 727282890 HEXYWABQDQWGKD-UHFFFAOYSA-N 380.435 5.147 30 50 GKEA Cc1ccc(C(=O)/C=C/Nc2nc(-c3ccc(OC(F)F)cc3)cs2)cc1 2792075 XGLFVKFBSKDFTK-ZHACJKMWSA-N 386.423 5.528 30 50 GKEA Cc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccc(O)cc3)n2)cc1 4947464 YTVOBPGWBIWTKL-PCLIKHOPSA-N 380.451 5.271 30 50 GKEA CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(C)cc1 101015775 DOKRNCKMWMCPKZ-UHFFFAOYSA-N 380.638 7.250 30 50 GKEA CC/C=N/N=C1/c2ccccc2C(=O)[C@@H]1C(=O)C(c1ccccc1)c1ccccc1 102320327 WYNULXLCEYYXEZ-WHUHFWRHSA-N 394.474 5.085 30 50 GKEA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 118928017 ILNJYEIJHGACFY-WGNSLWEOSA-N 380.576 5.898 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccccn4)c3c2C1 5614577 GDKLXWFRLSVLEU-KWRYHKOTSA-N 379.533 5.073 30 50 GKEA CCc1ccccc1/N=C/c1cc(Br)cc(Br)c1O 100159182 HAPWZEQSOFNAQQ-GIJQJNRQSA-N 383.083 5.230 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@@H]1C/C(=C\c1ccccc1)C2=O 257359003 XVNNBSPKVRWTLT-FESHUCPCSA-N 378.556 5.653 30 50 GKEA CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 1848443676 OWYXOXZSAKVGHJ-AZWUMALMSA-N 396.659 7.619 30 50 GKEA Cc1cs/c(=N/c2ccccc2F)n1/N=C/c1ccccc1-c1ccccc1 1875317344 VRHKTGUMDYOCFE-PZGDPEPUSA-N 387.483 5.779 30 50 GKEA COc1ccccc1[C@@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 828712 BGCPPTITULUGEY-VWLOTQADSA-N 383.491 6.158 30 50 GKEA O=C(Nc1cccc(SC(F)(F)F)c1)c1c(F)c(F)c(F)c(F)c1F 1794223 YQADVIYHIWECDG-UHFFFAOYSA-N 387.251 5.246 30 50 GKEA CCCCCCCCCCCC(=O)Nc1c(C)cc(Br)cc1C 2165476 APLCTHARWINLIU-UHFFFAOYSA-N 382.386 6.925 30 50 GKEA C=CCOc1ccc([C@H](Nc2ccccn2)c2ccc3cccnc3c2O)cc1 2743318 MIRAELMWLIJDLU-QFIPXVFZSA-N 383.451 5.102 30 50 GKEA C/C(=N/Nc1nc(-c2ccccc2)cc(-c2ccc(F)cc2)n1)c1cccc(N)c1 4977418 ATVFCWZTRFEAQM-MWLSYYOVSA-N 397.457 5.368 30 50 GKEA Cc1ccc(CN2CCC[C@H]2c2ccc(C(=O)Nc3cccc(C#N)c3)s2)o1 20907204 MBKHJQPQQWGSST-IBGZPJMESA-N 391.496 5.111 30 50 GKEA N#Cc1cc(-c2ncc(C(F)(F)F)cc2Cl)cnc1Oc1ccccc1 1396829 ZGWDIKBKUCAGRV-UHFFFAOYSA-N 375.737 5.480 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccc(Cl)cc1Cl 2343278 SFJFICNYUUMUBC-UFWORHAWSA-N 383.691 5.076 30 50 GKEA O=C(/C=C\c1ccccc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 4531180 FYOQQQWDDUOFAL-KAMYIIQDSA-N 385.850 5.745 30 50 GKEA CCCCCCCCCCCCCCCC[C@H](C(=O)OC)S(=O)(=O)O 100988514 NRCIPQBRBAFTIA-GOSISDBHSA-N 378.575 5.287 30 50 GKEA Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cnn1C 253508366 FHBPPNPYHCJYHP-GDHDTADASA-N 380.576 5.724 30 50 GKEA C=CCn1c(SCc2ccc(Cl)cc2)nc2sc3c(c2c1=O)CCC3 1121845 FEOYIPZHYVFKMA-UHFFFAOYSA-N 388.945 5.078 30 50 GKEA CCCCCCCCCCCCCCCCNC(=O)[C@H]1CCCC[C@H]1C(=O)O 101426493 VETZLLXJQUEXRH-FCHUYYIVSA-N 395.628 6.475 30 50 GKEA N#Cc1c(NCc2ccccc2)nc(-c2ccccc2)nc1-c1ccc(Cl)cc1 3041123 VWELMUFLBRCOND-UHFFFAOYSA-N 396.881 5.948 30 50 GKEA COc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)ccc1O 902584 CCEMVLTVPWKCKA-RUZDIDTESA-N 399.490 5.864 30 50 GKEA biogenic CCCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(C#N)c(F)c3)cc2)CC1 261300764 JHWDKPIJNPJWBS-WGSAOQKQSA-N 393.502 6.771 30 50 GKEA in-vitro Cc1ccc2c(c1)N[C@H](c1ccc(F)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 1215405 VDSJTYGXADMSLC-NIYFSFCBSA-N 398.481 6.114 30 50 GKEA CCOc1c(OC)cccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 1428693 QCPDUQHPYMRXQM-JOCHJYFZSA-N 392.499 5.316 30 50 GKEA CCCCCCCCCCCCCCCCC(C(=O)OCC)C(=O)OCC 100053047 LPEPQDSUFATBAM-UHFFFAOYSA-N 384.601 6.600 30 50 GKEA COc1ccc(N/C(=C/C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)cc1 100364385 NFSASKGMHRCVQK-XQNSMLJCSA-N 385.463 5.374 30 50 GKEA CCCC(=O)C1=C(Nc2ccccc2OC)C[C@H](C[C@@H](C)SCC)CC1=O 104423994 HIXRKZZWRLVSQM-CVEARBPZSA-N 389.561 5.241 30 50 GKEA Cc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)n(C)n1 1857525417 FNOSBAZDWKDDHT-JFDKNZJOSA-N 380.576 5.724 30 50 GKEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@H]1[C@H]2c1cccc(Cl)c1 19720925 ZUTVWOHPBYHFNM-FPOVZHCZSA-N 389.882 5.382 30 50 GKEA Clc1ccc(CSc2ccc(/N=C/c3cccs3)cc2)cc1Cl 100391789 NWOWXHIMAXMVMV-SRZZPIQSSA-N 378.349 7.098 30 50 GKEA CC(=O)[C@]12CC(C)=C(C)C[C@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118913461 DWXXDCFQXAHBDL-VJZIFSDESA-N 394.599 6.450 30 50 GKEA O=C(/C=C/c1ccc(Br)cc1)/C=C/c1ccc(Br)cc1 3106497 WOPPTRDHNGHVRF-YDWXAUTNSA-N 392.090 5.507 30 50 GKEA C=C1CC[C@@H]2[C@@H](C1)c1c(OC)cc(C(C)(C)CCCCCC)cc1OC2(C)C 13675379 BJIIKHXAZBTGLF-NHCUHLMSSA-N 384.604 7.554 30 50 GKEA in-vitro C#Cc1ccc(/C(=C(\c2ccccc2)c2ccc(C#C)cc2)c2ccccc2)cc1 169377715 YQFHNLOXRRWTLR-QVIHXGFCSA-N 380.490 6.657 30 50 GKEA COc1ccc(C(=O)/C=C/c2cccs2)c(OC(=O)c2ccccc2C)c1 4279062 AEBPWSKPJPLTSP-ZRDIBKRKSA-N 378.449 5.180 30 50 GKEA C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1C/C(=C\c1ccccc1Cl)C2=O 118915848 ABPLWVLRVBSYHB-VRUTXCIDSA-N 397.002 7.335 30 50 GKEA COc1ccc(CN(Cc2ccco2)c2oc(-c3cccs3)nc2C#N)cc1 170623778 RAGUZMOCUGRZTJ-UHFFFAOYSA-N 391.452 5.083 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc2c(c1)OCO2 754936 NQUBFKFTUAFLBN-RUZDIDTESA-N 397.474 5.878 30 50 GKEA N#Cc1ccc(-c2ccc(Cl)cc2)n(Cc2ccc(C(F)(F)F)cc2)c1=O 1402950 RGACZRZQGBIKQM-UHFFFAOYSA-N 388.776 5.107 30 50 GKEA CCCCCCCOC(=O)c1cc(-c2ccc(OC)cc2)nc2ccc(C)cc12 2578180 WDZLVHIBMTUNIE-UHFFFAOYSA-N 391.511 6.346 30 50 GKEA COc1ccc([C@@H]2CC(=O)C(c3ccccc3)=C(Nc3ccccc3)S2)cc1 3052281 VTOSBOIXMCTQIN-QFIPXVFZSA-N 387.504 5.923 30 50 GKEA Cc1ccc2c(c1)N[C@H](c1ccc(C)o1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 5091668 CFLBRKUCPQYQPK-IQGLISFBSA-N 384.479 5.876 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@@]12C 257348741 IIPHPVVRBVBREZ-NMKYZEFUSA-N 384.648 7.453 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1ccc(C(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 4052427 QJOLLQSZCDTEJS-RUZDIDTESA-N 388.555 6.649 30 50 GKEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 19867307 WQMWRUGWDHFGSC-OAQYLSRUSA-N 399.556 5.228 30 50 GKEA COc1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cc1 253500707 LJUDTXPEYPVAHO-GNXQRGOLSA-N 392.583 6.690 30 50 GKEA biogenic CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45CCCC[C@]5(C)[C@@H]3CC[C@@]12C 257357503 OJFSRAVBTAGBIM-XLAJIGTFSA-N 386.664 7.629 30 50 GKEA CC(C)[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)C(O)=Nc1ccccc1 328590550 GQXGIBXYUAYROT-HSZRJFAPSA-N 387.479 5.675 30 50 GKEA C/C(O)=N/Cc1ccc(-c2csc(-c3c(Cl)cccc3Cl)n2)s1 328591258 NUTRBGRDUXMZIF-UHFFFAOYSA-N 383.325 6.322 30 50 GKEA C=CCSc1nnc2c(n1)O[C@@H](c1c(C)cc(C)cc1C)Nc1ccccc1-2 4755058 FRKZEQZVBVUWJN-FQEVSTJZSA-N 390.512 5.245 30 50 GKEA CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccccc2)cc1 4821962 ICMMKLQBKLQVII-OBGWFSINSA-N 394.474 5.834 30 50 GKEA CCCSC1=N/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)S1 4915740 SGFHJFRWJJPWOF-VBKFSLOCSA-N 391.602 6.101 30 50 GKEA CCCCCCCCCCCCCCCC(=O)Nc1cccc(C(=O)O)c1 78221387 LYHOCKZHQOVHLP-UHFFFAOYSA-N 375.553 6.805 30 50 GKEA N#C[C@H](c1cccc2ccccc12)[C@H](CC(=O)c1ccccc1)c1ccccc1 4546448 OVKHUJADPIAQQQ-CLJLJLNGSA-N 375.471 6.504 30 50 GKEA O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(-c2ccccc2F)o1 4953224 HOGLUIYXSOVKCB-PDGQHHTCSA-N 395.480 5.989 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C(\C)c4ccccc4)c3c2C1 5501406 UCSLVCYNLWZZAT-CIRUFVMISA-N 392.572 6.069 30 50 GKEA C=C(Br)Cn1c(Cc2cccc3ccccc23)nc2ccccc21 12343621 RYRGUXIZJYXVSK-UHFFFAOYSA-N 377.285 5.689 30 50 GKEA Cc1sc(NC(=O)C[C@H](C)CC(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1 17078532 BOVMUNAYKRQJDP-ZDUSSCGKSA-N 384.501 5.158 30 50 GKEA Oc1cccc(/C=N/Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)c1 25580550 IDKBWMXJQZUYEU-NUGSKGIGSA-N 380.860 5.163 30 50 GKEA CCn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)c(C)n1 253503722 RVYRVPOBLIJZMR-PADWLXJPSA-N 394.603 6.207 30 50 GKEA O=C1C[C@@H](c2cccs2)CC2=C1[C@@H]1c3ccccc3C(=O)N1c1ccccc1N2 1408925 UGOMBOCOCASTDK-PSLXWICFSA-N 398.487 5.276 30 50 GKEA C/C(=N\Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(O)c(C)c1 4595648 PAEZYXGJYVZIDT-MTDXEUNCSA-N 394.478 5.661 30 50 GKEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@]3(C)C2=O)c(C)n1 253370726 VFYSTCQWVDOPQD-OOHNZGSOSA-N 390.527 5.036 30 50 GKEA Cc1sc(NC(=O)[C@H](Sc2ccccc2)c2ccccc2)c(C#N)c1C 687147 OSXCNSSENXLNIB-LJQANCHMSA-N 378.522 5.709 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccc([N+](=O)[O-])c1 752130 KPAWWHQQBOQJPI-XMMPIXPASA-N 398.462 6.058 30 50 GKEA CCCCCCCc1ccc(-c2nnc(-c3ccc(Br)cc3)o2)cc1 2071702 OLXKAUUUHMQXAX-UHFFFAOYSA-N 399.332 6.679 30 50 GKEA Nc1ccccc1/N=C1C(=N/Nc2ccccc2)/c2ccccc2-c2ccccc2/1 2325809667 VXHBKUZBIFQPHJ-TTXCHRJPSA-N 388.474 5.886 30 50 GKEA O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=CNc1ccc(Cl)cc1Cl 1218112 QNFOAKVDDJMXPB-UHFFFAOYSA-N 394.685 5.658 30 50 GKEA O=C(/C=C\c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1)c1cccs1 4724667 RMNYCESKDIXNLM-SEYXRHQNSA-N 396.471 6.243 30 50 GKEA CCOc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 1866200 AXCBIDNWXVUMAK-OAHLLOKOSA-N 382.529 5.422 30 50 GKEA O=C1C[C@H](c2cccc(Cl)c2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1 4986686 FXKNPLAQRZKULA-CMPLNLGQSA-N 392.307 5.059 30 50 GKEA COc1ccc(C2CC(=O)C(=CNc3ccc(Cl)c(Cl)c3)C(=O)C2)cc1 100424319 SGYSDIKZDCCGCX-UHFFFAOYSA-N 390.266 5.014 30 50 GKEA CC/C=N/N=C1/c2ccccc2C(=O)[C@H]1C(=O)C(c1ccccc1)c1ccccc1 102320328 WYNULXLCEYYXEZ-IECCNTTMSA-N 394.474 5.085 30 50 GKEA CCC[C@@H]1/C(=N\O)[C@H](C)[C@@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 226805650 WETLHCJOVDJFEY-CTFWCDHMSA-N 391.342 6.262 30 50 GKEA O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc(C2CCCCC2)cc1 1772491217 QITQHRJWGXPKSC-DEDYPNTBSA-N 396.530 7.209 30 50 GKEA CCC[C@@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3OC)c2C#N)C1 689170 UPWQZLRFXCILEU-GFCCVEGCSA-N 388.920 5.439 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2 4759518 UHXWIQLTTKLPLV-JOCHJYFZSA-N 380.919 6.179 30 50 GKEA Clc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)c(Cl)c1 5567863 VFIOHEPXPGTFJK-GZIVZEMBSA-N 377.300 5.323 30 50 GKEA CC(=O)n1cc(/C=C2\N=C(SCc3ccccc3)SC2=O)c2ccccc21 1136684 UNNDSKWTULHTBR-WQRHYEAKSA-N 392.505 5.205 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2c1ccc([N+](=O)[O-])cc1 1174246 HFGVGOYCAPGWAA-HSZRJFAPSA-N 399.450 5.453 30 50 GKEA COc1cc(/C=C/C(=O)c2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])cc1OC 4006109 BGBOPMKXQGADBE-OUKQBFOZSA-N 389.407 5.175 30 50 GKEA CC1(C)OB(c2ccc(CN(c3ccccc3)c3ccccc3)cc2)OC1(C)C 169745847 JILAXDZBCWOJRT-UHFFFAOYSA-N 385.316 5.324 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(-c2ccccc2)cc1 4046827 HKSQUGXOIMEPKO-AREMUKBSSA-N 394.518 6.576 30 50 GKEA C/C=C(\C[C@]12C(=O)/C(=C\SCCCC)C(C)(C)[C@H]1CC[C@H]2C)[Si](C)(C)C 169829526 HAFWUNIDLADYKK-BQYPIDETSA-N 392.725 7.259 30 50 GKEA CC1(C)CC(=NOC(=O)N2c3ccccc3CCc3ccccc32)CC(C)(C)N1 755491 HWVWAYUZJJZIPB-UHFFFAOYSA-N 391.515 5.357 30 50 GKEA COc1ccc(/C=C2\CCc3ccccc3C2=O)cc1COc1ccc(F)cc1 985691 PBYKDHBMTIGAPX-XMHGGMMESA-N 388.438 5.626 30 50 GKEA N#Cc1c(NC(=O)c2ccccc2)oc(-c2ccc(Cl)cc2)c1-c1ccccc1 2846398 WHCRVGOLTXMZIH-UHFFFAOYSA-N 398.849 6.391 30 50 GKEA Cn1c(SCc2ccccc2C(C)(C)C#N)nnc1-c1ccccc1Cl 134987151 RGFVZIFOQFCLTA-UHFFFAOYSA-N 382.920 5.229 30 50 GKEA CCCCCCCn1c(=O)c(C(=O)Nc2ccccc2F)c(O)c2ccccc21 299738299 RRDVKOGOWTXJOK-UHFFFAOYSA-N 396.462 5.069 30 50 GKEA CC[C@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccc(C)c(C)c3)c2C#N)C1 2777422 VNQFRPVAIGQNOF-OXJNMPFZSA-N 396.556 5.548 30 50 GKEA COc1ccc(C(=O)/C=C/c2ccc(Cl)cc2)c(OC(=O)c2ccccc2)c1 4279073 ADFNOMMHXACYGE-NTEUORMPSA-N 392.838 5.464 30 50 GKEA O=[N+]([O-])c1ccc(N/N=C/c2cc(Cl)ccc2OCc2ccccc2)cc1 4670416 JECXFUDIVQYLID-LPYMAVHISA-N 381.819 5.273 30 50 GKEA COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1COc1ccc(F)cc1 4812790 RNJCYYCHKKMZQP-SWGQDTFXSA-N 378.399 5.015 30 50 GKEA Cc1cc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)cc([N+](=O)[O-])c1C 15722825 NWANHRPLGUIAJY-JAIQZWGSSA-N 377.421 5.801 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257345506 XIWMRKFKSRYSIJ-QRXMRQBWSA-N 382.632 7.373 30 50 GKEA in-vitro O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@@H](c1cccs1)Nc1ccccc1N2 1068025 YJMNXFXVEFSOHT-NPMXOYFQSA-N 390.483 5.867 30 50 GKEA CCOc1ccccc1O[C@H]1CCCC[C@@H]1N(CCC#N)Cc1ccccc1 44125523 RRUIMUSBHYCRSA-VXKWHMMOSA-N 378.516 5.191 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 306122649 XIWMRKFKSRYSIJ-RBCGVSHUSA-N 382.632 7.373 30 50 GKEA Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 709502 ANMLZPLSKAQSBD-IBVKSMDESA-N 380.491 5.975 30 50 GKEA CCOc1ccc(/N=C2/c3ccccc3C(=O)[C@H]2c2ccc(Cl)cc2)cc1 104137859 XHXMZWJTHFYNID-FNLARSECSA-N 375.855 5.840 30 50 GKEA O=C(Nc1ccc(Nc2ccccc2)cc1)[C@@H]1CC=CC[C@@H]1/C(O)=N/C1CC1 328595688 ANYZHOJBSPKWRG-RTWAWAEBSA-N 375.472 5.070 30 50 GKEA Cc1cccc(Cl)c1/N=C/c1ccc(/C=N/c2c(C)cccc2Cl)cc1 2161888 QOHBXHZSZUJEBB-BKHCZYBLSA-N 381.306 7.111 30 50 GKEA C=CCNC(=O)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1 5051582 VFLKRZOEXXDZJG-UHFFFAOYSA-N 378.435 5.397 30 50 GKEA Clc1ccc(N2CCN(N=Cc3cccc(Oc4ccccc4)c3)CC2)cc1 245238002 CATXEEOUTZJIKR-UHFFFAOYSA-N 391.902 5.288 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@@]12C 257345425 AKTPAJMBVLOPJG-FLVCZDKCSA-N 386.664 7.485 30 50 GKEA C=CCOc1ccc(/C=C(\C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)cc1 4808928 UVASKESEGAJDKK-OQKWZONESA-N 395.458 6.125 30 50 GKEA CCCCCCCCCCCCSC(=O)Nc1cc([N+](=O)[O-])ccc1C 100971437 BDLUMQQNKIYXKT-UHFFFAOYSA-N 380.554 7.089 30 50 GKEA O=C(Nc1ccc(Nc2ccccc2)cc1)[C@@H]1CC=CC[C@H]1/C(O)=N/C1CC1 328595687 ANYZHOJBSPKWRG-NHCUHLMSSA-N 375.472 5.070 30 50 GKEA COc1ccc2cc(CN3CCC(C#N)CC3)c(-c3ccc(Cl)cc3)nc2c1 72429789 IQKGXHNDXXCMJY-UHFFFAOYSA-N 391.902 5.299 30 50 GKEA Cc1ccc(N(c2ccc(C)cc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1 200393358 TYOLNBKJQBPEOC-UHFFFAOYSA-N 399.343 6.072 30 50 GKEA CCOC(=O)c1cc(-c2ccc(N=Cc3cccs3)cc2)nc2ccccc12 252680366 ZPVWDUSWTISIBQ-UHFFFAOYSA-N 386.476 5.891 30 50 GKEA O=C(NC1CCCCC1)c1c(/N=C/c2cccc(O)c2)sc2c1CCCC2 828922538 DIEDSRHHQMPDLC-OEAKJJBVSA-N 382.529 5.146 30 50 GKEA CC(=O)Nc1ccc(/N=C/c2cc(Br)cc(C(C)(C)C)c2O)cc1 865482 SMBRTXDGDIFJHU-SRZZPIQSSA-N 389.293 5.161 30 50 GKEA CCCCCCCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(Cl)cc12 2581544 PYECGCIRNWUOBC-UHFFFAOYSA-N 395.930 6.991 30 50 GKEA CSc1ccc(/C=C/C(=O)c2cccc(NC(=O)c3cccs3)c2)cc1 4839156 AARQYNJWUDUSGE-FMIVXFBMSA-N 379.506 5.618 30 50 GKEA O=C(/C=C/c1ccc(-c2ccc(Br)cc2)o1)c1ccc([N+](=O)[O-])cc1 4832285 BVEYLUKYPQYSDE-PKNBQFBNSA-N 398.212 5.513 30 50 GKEA COCc1cc(C)nc(N/N=C/c2c3ccccc3cc3ccccc23)c1C#N 5015458 ZAWVCGMOIJGQQV-VULFUBBASA-N 380.451 5.161 30 50 GKEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)cc2Cl)c1 5900798 IUPWPYFSANLDRL-KEBDBYFISA-N 393.299 5.195 30 50 GKEA CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3cc(C)oc(=O)c32)cc1 217991387 UIFUEQIGGCPBRX-IBGZPJMESA-N 384.472 5.129 30 50 GKEA biogenic C=CCn1c(=S)[nH]c2scc(-c3ccc(-c4ccccc4)cc3)c2c1=O 1465878 ILKHPPWBPDHONL-UHFFFAOYSA-N 376.506 5.641 30 50 GKEA O=C(Nc1ccccc1C#Cc1ccccc1)c1ccc(Br)cc1 2464182 VRPUTNFFVKQVOH-UHFFFAOYSA-N 376.253 5.101 30 50 GKEA COc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)nc3ccccc23)c(OC)c1 4989717 ALTHSGHPTSPSFL-MFKUBSTISA-N 398.466 5.068 30 50 GKEA Cc1ccc2c(c1)N[C@H](c1ccc(O)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 5090763 BUBOLLTWIXGDEY-AFMDSPMNSA-N 396.490 5.680 30 50 GKEA CCCCCCCCCCCCNC(=O)C(F)(F)C(F)(F)C(F)(F)F 100719383 UTGSQSVMPFAJMN-UHFFFAOYSA-N 381.376 5.856 30 50 GKEA Cc1c([C@H](C)/N=C(/O)[C@H]2CCO[C@@H]2c2ccnn2C(C)C)oc2ccccc12 328605615 OECHWIFSNKCNGW-WJPUGNRLSA-N 381.476 5.314 30 50 GKEA CC(C)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1 2190300 OQPSHIAIPVGRDP-MHZLTWQESA-N 395.546 7.273 30 50 GKEA C=CCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cccs1 2384443 ZCNMJKKTWMWIQZ-UHFFFAOYSA-N 382.341 5.792 30 50 GKEA CCCCOc1ccccc1/C=C1\N=C(SCc2ccccc2)SC1=O 2834696 SUZDMCXLNISLON-JXAWBTAJSA-N 383.538 5.769 30 50 GKEA O=C1C=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H](c2ccccc2)C1 5279699 RNFZMHBWUSAAMB-CYBMUJFWSA-N 399.334 6.167 30 50 GKEA CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CC)CCCC 111421813 FOKDITTZHHDEHD-IHXXNJTDSA-N 394.684 8.784 30 50 GKEA Cc1nc(-c2cccc(N=C(O)c3cn(C)nc3C3CCCCC3)c2)oc1C 328774887 SDVAFXIAPYLLDS-UHFFFAOYSA-N 378.476 5.376 30 50 GKEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(C#N)cc1 5175618 FQTVQAFAUZNTAR-DEOSSOPVSA-N 399.494 5.111 30 50 GKEA CCCCCCCCCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1C 100815640 XFIAIUAJRQOTAK-UHFFFAOYSA-N 393.553 5.637 30 50 GKEA CCCCCCCCCCCCCCCC1=NN(CCN(CC)CC)C(=O)C1 100854427 XXDFFKVMSXTAPC-UHFFFAOYSA-N 393.660 6.398 30 50 GKEA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253534531 LWLNXMRZXSNPHH-ZLEIEYQYSA-N 380.576 5.898 30 50 GKEA CCc1c(C)sc(/N=C/c2ccc(Cl)cc2)c1C(=O)NC1CCCCC1 6450370 MVZGQXGUDKICSZ-YDZHTSKRSA-N 388.964 6.085 30 50 GKEA O=C1/C(=C/c2ccc(/C=C3\CCc4ccccc4C3=O)cc2)CCc2ccccc21 17060391 UEUYNBPEENYAII-GJHDBBOXSA-N 390.482 6.112 30 50 GKEA CCCCCCCCCCCCCCCCCCN1CCC(C(N)=O)CC1 101014526 USEZYWLQFDBGAK-UHFFFAOYSA-N 380.661 6.445 30 50 GKEA COc1ccc(-c2csc(N/N=C(\C)c3ccc(Cl)c(Cl)c3)n2)cc1 5289663 QHQJIJGXHBPHLD-SSDVNMTOSA-N 392.311 5.962 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1cccc(Cl)c1Cl 252429462 RERDGJDHAPOVAN-UHFFFAOYSA-N 383.691 5.076 30 50 GKEA CC(C)(C)C(=O)CSc1nc2c(c(-c3ccc(Cl)cc3)c1C#N)CCC2 2268285 GLUMMEWYUXMSPD-UHFFFAOYSA-N 384.932 5.470 30 50 GKEA C=CCOc1ccc(/C=C2\SC(=S)N(C[C@H](CC)CCCC)C2=O)cc1 2678022 KJCJVNZYYUOUGC-BAACNHRGSA-N 389.586 5.669 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccc(F)cc4)c3c2C1 4680384 JWXYOWBUMUDXNB-PZIWGWIQSA-N 396.535 5.818 30 50 GKEA CCSC1=Nc2ccccc2/C1=N/Nc1c(Cl)cc(Cl)cc1Cl 12860727 FSRHEKWPRNGCBY-STZFKDTASA-N 384.719 6.260 30 50 GKEA O/N=C(/Cc1ncc(C(F)(F)F)cc1Cl)c1ccc(C(F)(F)F)cc1 263639758 HTYKOGBIYLRQLH-MSXFZWOLSA-N 382.691 5.194 30 50 GKEA COc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)ccc1O 858254 BDFUUMKKIZQVPO-QHCPKHFHSA-N 399.490 5.755 30 50 GKEA O=C1CCCC2=C1[C@@H](c1cc([N+](=O)[O-])ccc1O)Nc1ccc3ccccc3c12 36026133 YWSSQURAEFXLIQ-HSZRJFAPSA-N 386.407 5.127 30 50 GKEA CCCCCCCCCCCC[n+]1ccc(NCn2nnc3ccccc32)cc1 106865934 MVMLHTATKOVVPJ-UHFFFAOYSA-O 394.587 5.709 30 50 GKEA CCCCCCCCN(CCCCCCCC)Cn1nnc2cc(C)ccc21 106870706 RUHSUIQJWLNSMR-UHFFFAOYSA-N 386.628 6.720 30 50 GKEA CCCCCCCNc1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 59608113 RYAQFSQIQBXKGL-UHFFFAOYSA-N 384.549 5.473 30 50 GKEA CCCCCCc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)s2)s1 169877110 XTTRNSNHDCYSEL-UHFFFAOYSA-N 376.396 5.899 30 50 GKEA COc1cc(C=Nc2ccc(N=Nc3ccccc3)cc2)c(O)c([N+](=O)[O-])c1 254492229 GSGJOOYVUBHNGR-UHFFFAOYSA-N 376.372 5.475 30 50 GKEA Cc1cccc(-c2n[nH]c(=S)n2/N=C/c2c3ccccc3cc3ccccc23)c1 6174181 RHGZVAXCZDZRMI-MFKUBSTISA-N 394.503 6.105 30 50 GKEA C/C(=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1 12342930 UPIMBIJWHAAOLD-STZFKDTASA-N 376.372 5.006 30 50 GKEA C=CCn1c(SCc2cccc(Br)c2)nnc1-c1ccccc1 17078784 AVKSVPWIWKFCRQ-UHFFFAOYSA-N 386.318 5.186 30 50 GKEA CSC1=N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)S1 4755224 RVLJLWAAIXLGGC-WQLSENKSSA-N 380.288 5.042 30 50 GKEA O=C1CCCC2=C1C(c1ccc(-c3ccc(Cl)cc3)o1)C1=C(CCCC1=O)N2 637004 ZXZIWOOYGBDLNE-UHFFFAOYSA-N 393.870 5.301 30 50 GKEA Cc1ccc2c(c1)N[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2 1308272 LCOBHFFHSIPTID-NRFANRHFSA-N 377.444 5.125 30 50 GKEA Cc1cc(C)c(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)c(Cl)c1 2867199 LAUWEFMNERGEPJ-LLVKDONJSA-N 388.920 5.032 30 50 GKEA CCCCCOc1ccc(/C=N/n2c(-c3ccccc3C)n[nH]c2=S)cc1 5735262 MTVKSGQQDBNGDQ-PXLXIMEGSA-N 380.517 5.367 30 50 GKEA CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1 59193088 RXHIZFMFPLHZDT-UHFFFAOYSA-N 396.637 7.182 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@@H]2c1cccc(Cl)c1)OCCO3 4794440 OXGCLZMVATZCFX-NRFANRHFSA-N 395.886 5.312 30 50 GKEA Clc1ccc(-c2csc3ncnc(N/N=C/c4ccccc4Cl)c23)cc1 5897846 BFNOEOFLTYMFJD-PGGKNCGUSA-N 399.306 6.111 30 50 GKEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@@H]2c1cccs1 1079491 HJVAGIZBGKWNIS-CYBMUJFWSA-N 387.451 5.190 30 50 GKEA N#Cc1c(-c2ccccc2)cc(C2CC2)nc1SCC(=O)c1cccs1 1184422 GFINWUIVKGIGFX-UHFFFAOYSA-N 376.506 5.534 30 50 GKEA aggregator C(=N/Nc1nc2ccccc2s1)\c1cn(-c2ccccc2)nc1-c1ccccc1 9109673 OFWSZBQAUUILCW-BUVRLJJBSA-N 395.491 5.595 30 50 GKEA CCCCCC/C=C\CC/C=C\CCCCCCCCCCCCCCC 64859421 RJYQFYALHBHYMG-ADYYPQGGSA-N 376.713 10.331 30 50 GKEA in-vitro Cc1c(/C=N/N=C2\CC[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]23C)cnn1C 253534512 FTSQLIABFSZKPD-DRSQZQFMSA-N 394.607 5.936 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@@H]3CC[C@@]12C 257355378 AKTPAJMBVLOPJG-XYYWMOGZSA-N 386.664 7.485 30 50 GKEA CC(C)[C@H](Oc1ccc(Br)cc1)c1noc(-c2ccc(C#N)cc2)n1 1875331270 BLNCMEFVLNNNCS-KRWDZBQOSA-N 398.260 5.147 30 50 GKEA N#Cc1c(Nc2ccccc2)sc(C(=O)c2ccc(Cl)c(Cl)c2)c1N 2381127 IKQJUHAEGPRAQM-UHFFFAOYSA-N 388.279 5.483 30 50 GKEA C#CCN1C(=O)S/C(=C/c2ccc(OCc3ccc4ccccc4c3)cc2)C1=O 4694804 NSMQASMGEQXYNC-PXLXIMEGSA-N 399.471 5.088 30 50 GKEA CCCCCCCC/C=C\CCCCCCCC(=O)NCCS(=O)(=O)O 59696282 KOGRJTUIKPMZEJ-KTKRTIGZSA-N 389.602 5.028 30 50 GKEA in-vitro Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118921969 KVDDTNQRMJYZPQ-CIVUPNGISA-N 380.576 5.724 30 50 GKEA O=C1c2ccccc2C(=O)C1C(=Nc1cccc(C(F)(F)F)c1)c1ccccc1 245239739 BIDCPHJNRBEJQX-UHFFFAOYSA-N 393.364 5.522 30 50 GKEA C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1ccc(Cl)cc1 20064654 WJQWUABZIOVRBY-XIEYBQDHSA-N 377.919 5.035 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](C#N)CC[C@]4(C)[C@@H]3CC[C@]12C 43757921 IPBLIUKTZDRWCD-DXKBIBGSSA-N 395.675 8.168 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@@H]5O[C@H]5CC[C@]4(C)[C@@H]3CC[C@]12C 254448138 FVUXRLSHCHFWTB-IWPMOVRLSA-N 386.664 7.485 30 50 GKEA N#Cc1nc(-c2ccc(Cl)cc2)oc1Sc1ccc(Br)cc1 1775977736 VRWIAGDTEMNUCB-UHFFFAOYSA-N 391.677 5.780 30 50 GKEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 1857525354 KVDDTNQRMJYZPQ-LHPARXFDSA-N 380.576 5.724 30 50 GKEA C/C(=C\C(=O)c1ccc(Br)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1 4811591 UYWHGVKDYOKTMJ-CSKARUKUSA-N 395.640 5.209 30 50 GKEA CCN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OC)cc1 9009405 GOUCABWGZLQPBR-QHCPKHFHSA-N 376.500 5.332 30 50 GKEA CCn1ncc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c1C 1857525013 HLNMGFKCMXUKSU-PWGIOHQESA-N 394.603 6.207 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(-c2ccccc2)cc1 4046825 HKSQUGXOIMEPKO-SANMLTNESA-N 394.518 6.576 30 50 GKEA CC1(C)CC(=O)C(C(=S)Nc2ccc(F)cc2)=C(NCCc2ccccc2)C1 13880266 XLNUBDYTLRJJLK-UHFFFAOYSA-N 396.531 5.041 30 50 GKEA CC(C)=CCc1cc(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2O)ccc1O 14780701 CBGDCCSHOGQUSW-MDWZMJQESA-N 392.495 5.717 30 50 GKEA biogenic,in-vitro CCCCCCCCCCCCCC(=O)Nc1ccc(Br)cc1 100441706 XEMYERXOSHJJGG-UHFFFAOYSA-N 382.386 7.089 30 50 GKEA Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccc(Cl)cc3)cc1)N2 169683829 VPIGVRSDCDFOAW-OYKWSXSVSA-N 398.937 7.226 30 50 GKEA Cc1cccc(C)c1N=C(O)C/N=C(/O)[C@@H]1C[C@]12CCOc1ccc(Cl)cc12 328607324 VNLFZBQZAPVPGF-JTSKRJEESA-N 398.890 5.242 30 50 GKEA C=CCn1c(-c2cccc([N+](=O)[O-])c2)cs/c1=N/c1cccc2ccccc12 100053745 LULHXYKRQQTOBU-GHVJWSGMSA-N 387.464 5.696 30 50 GKEA CCCCCCCCCCCCCCCCCCN(CCCN)CCCN 101172130 OJKYUUWWSXGVAM-UHFFFAOYSA-N 383.709 6.248 30 50 GKEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1c(F)cccc1Cl 170615317 LINPVMFQWOMQFI-HRAATJIYSA-N 386.850 5.107 30 50 GKEA O=C1/C(=C/c2ccccc2)CC[C@]12C[C@@H]1CCCC[C@@]1(O)O[C@@H]2c1ccccc1 229741160 NKLXMIJMKFCEFM-NAOMFKAOSA-N 388.507 5.460 30 50 GKEA biogenic CCn1c2ccccc2c2cc(/C=N/n3c(-c4ccco4)n[nH]c3=S)ccc21 1303400 KZBUOEHKHBZYFV-LPYMAVHISA-N 387.468 5.211 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(C(=O)O)cc1 2488122 YFMCBEPVCYGYSR-DEOSSOPVSA-N 397.474 5.848 30 50 GKEA O/C(CCc1ncc(-c2ccc(F)cc2F)o1)=N/[C@@H]1CCCCC12CCCC2 328594086 OOYOJJQYSHKGJF-LJQANCHMSA-N 388.458 6.012 30 50 GKEA Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)CC(C)(C)C 1049237 POBGAEZFYPKFMI-QGZVFWFLSA-N 389.326 6.332 30 50 GKEA N#Cc1ccccc1Sc1ccccc1C(=O)Nc1nc2c(s1)CCCC2 1156758 BGBQHQOOLJXKNX-UHFFFAOYSA-N 391.521 5.297 30 50 GKEA CCCCC#C[C@H](O)c1c(-c2ccccc2)nn(C)c1Sc1ccccc1 3049339 CUQCGQUDGRTVKQ-FQEVSTJZSA-N 376.525 5.465 30 50 GKEA S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(-c2ccccc2)cc1 6196175 KKEQTWVNCXYOGT-OEAKJJBVSA-N 390.899 5.810 30 50 GKEA CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 18244452 FRSIOXJBNHSXLL-NRFANRHFSA-N 378.472 5.079 30 50 GKEA COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 1199361 SQBJWHNRKHPMAE-NIYFSFCBSA-N 396.490 5.675 30 50 GKEA CCCCCCCC/C=C\CCCCCCCCCCCC(=O)NCCO 59725644 UGYSMGXRWBTMRZ-KTKRTIGZSA-N 381.645 6.693 30 50 GKEA in-vitro COc1ccc(NC2=C(c3ccc(C(F)(F)F)cc3)C(=O)c3ccccc32)cc1 101092693 LXNMDNCESTUUGC-UHFFFAOYSA-N 395.380 5.891 30 50 GKEA O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccccc1B(F)F 198637490 VTRJGINZAJTRDQ-UHFFFAOYSA-N 396.046 5.002 30 50 GKEA N#C[C@H](c1c(Cl)cccc1Cl)[C@H](CC(=O)c1ccccc1)c1ccccc1 624464 GJUKEXQFCDFTSI-MOPGFXCFSA-N 394.301 6.657 30 50 GKEA CCCCC[C@H]1C(=O)/C(=C/c2ccc(Br)cc2)C[C@@H]1CC(=O)O 12858265 ITQIFTCSKNMRIM-YLJPPSQVSA-N 379.294 5.093 30 50 GKEA Clc1ccc(/C=N\N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 32617884 QDHDTIGTKFHBOD-XHPQRKPJSA-N 389.930 5.081 30 50 GKEA CCCCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1 36294593 JDBFNFBWXVCTSA-UHFFFAOYSA-N 395.546 7.510 30 50 GKEA in-vivo CCCCCCCCOc1ccc(C(=O)OC)c(OCCCCCCCC)c1 100730602 MGDRZVHZPXKZTH-UHFFFAOYSA-N 392.580 6.952 30 50 GKEA CCOc1cccc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c1 1866199 AXCBIDNWXVUMAK-HNNXBMFYSA-N 382.529 5.422 30 50 GKEA N#C[C@@H](c1ccccc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1 3133308 SKRWCLXPEBYLAL-LBPRGKRZSA-N 381.279 5.323 30 50 GKEA COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccc3ccccc3c21 5049970 IEQNQPUYIFTLSM-XMMPIXPASA-N 383.491 6.049 30 50 GKEA CCOC(=O)[C@@H]1C(=O)C=C(/C=C/c2ccccc2)C[C@H]1c1ccc(Cl)cc1 5061733 YXFSTVHDFBILBL-XGTLJDLRSA-N 380.871 5.216 30 50 GKEA aggregator COc1ccc(CO[C@H](C[C@@H](C)C2SCCCS2)C(C)(C)C=O)cc1 39031878 ARGNLKAZUBPZHJ-CRAIPNDOSA-N 382.591 5.028 30 50 GKEA N#Cc1ccccc1-c1ccc(-c2c(-c3ccccc3)ncn2[C@@H]2CCOC2)o1 65526192 JVBJRCVUXHNXKG-LJQANCHMSA-N 381.435 5.310 30 50 GKEA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@@]12C 257347351 FXRYPRSTXONWAP-DNELJRJFSA-N 388.592 5.612 30 50 GKEA CCOC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N 2270952 UYKHSYATOFJBMB-MRXNPFEDSA-N 388.492 5.331 30 50 GKEA biogenic,in-vitro O=C(/C=C/Nc1ccc(Br)cc1)c1ccc(Br)cc1 4480099 ANGKPFDFPMQNDY-MDZDMXLPSA-N 381.067 5.020 30 50 GKEA Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccc(Cl)cc2)cc1 4806619 WOBJBWXQXPUCDR-DTQAZKPQSA-N 398.893 6.397 30 50 GKEA C/C(=N\N=c1\[nH]c(-c2ccc(C)cc2)cs1)c1ccc(Cl)c(Cl)c1 35653440 MKLYQQWVQDEQSE-WSDLNYQXSA-N 376.312 5.683 30 50 GKEA CCCCCCCCCCCCCCCCS(=O)(=O)c1ccc(NN)cc1 73386034 CQXBNGQFWUTDKW-UHFFFAOYSA-N 396.641 6.227 30 50 GKEA CC(C)=N/N=C1/c2ccccc2C(=O)[C@H]1C(=O)C(c1ccccc1)c1ccccc1 100220718 AGSDZTBXEYDVJT-PBQGTZBKSA-N 394.474 5.085 30 50 GKEA CC(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1 100416075 JJFSIJNJIVNLCH-QFIPXVFZSA-N 397.518 5.748 30 50 GKEA CCCCCCCCCCCCCCCCSc1ccc(NC(C)=O)cc1 101017652 QPYFPCODQHEGBD-UHFFFAOYSA-N 391.665 8.218 30 50 GKEA Cc1sc(NC(=O)c2cc(-c3ccccc3)nc3ccccc23)c(C#N)c1C 822251 GARDFOJAXJZSDA-UHFFFAOYSA-N 383.476 5.704 30 50 GKEA C=CCSc1nnc2c(n1)O[C@H](c1c(C)cc(C)cc1C)Nc1ccccc1-2 4755057 FRKZEQZVBVUWJN-HXUWFJFHSA-N 390.512 5.245 30 50 GKEA CC(=NNc1nc(-c2ccc(Cl)cc2)nc2ccccc12)c1ccc(F)cc1 252679272 KDHIIMKXZCBSDJ-UHFFFAOYSA-N 390.849 5.925 30 50 GKEA N#Cc1nc(-c2ccco2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCCCC1 1775975766 FOHPVBMNBQAMLC-SFHVURJKSA-N 396.878 5.099 30 50 GKEA CCCCCCCCCCCn1nc(-c2cc[nH]n2)nc1CCc1cc(C)[nH]n1 1875348392 PFQSGVNFTHHOJL-UHFFFAOYSA-N 397.571 5.016 30 50 GKEA Cc1cc(C(=O)/C=C\c2ccc(COc3c(Cl)cccc3Cl)o2)n(C)n1 6527843 PCYFLOZIWSEPPR-HJWRWDBZSA-N 391.254 5.103 30 50 GKEA O=C1C=C2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CC[C@@H]2S1 22066876 QWWKINCXTMBNIV-DEOSSOPVSA-N 397.543 5.253 30 50 GKEA in-vitro Cc1cc2c(cc1C)N[C@H](c1cc(F)ccc1F)C1=C(CC(C)(C)CC1=O)N2 709648 KFMBBZVSPQVZTI-JOCHJYFZSA-N 382.454 5.804 30 50 GKEA Cc1cc(-c2ccccc2)nc(SCc2ccc(Cl)c(Cl)c2)c1C#N 4013609 DRXYMVROHODCFH-UHFFFAOYSA-N 385.319 6.528 30 50 GKEA CC(C)(C)c1ccc(-c2nc(SCc3ccccc3)c(C#N)c3c2CCC3)cc1 4051679 VEGGCWSMEUDMOE-UHFFFAOYSA-N 398.575 6.699 30 50 GKEA C#C[C@]1(O)CCC[C@H]2[C@H]3CCc4cc(OC5CCCC5)ccc4[C@@H]3CC[C@@]21C 45789195 AQYISEKIHRLDLM-LROMGURASA-N 378.556 5.619 30 50 GKEA in-vitro CC(C)(C)[C@H]1C/C(=C/C=C/c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1 253567482 KCIHVQNMKPKFKM-MGKMREEQSA-N 382.547 7.291 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2c1ccc2c(c1)OCO2 850324 IESKUCFVRMSCNB-DEOSSOPVSA-N 398.462 5.273 30 50 GKEA CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O 5158606 LRSMBOSQWGHYCW-MDGZPELGSA-N 392.495 5.935 30 50 GKEA aggregator,biogenic CCCCCCCC/C=C/CCCCCCCC(=O)NCCN(CC)CC 100008379 WCSBDRIEINNXNW-BUHFOSPRSA-N 380.661 6.482 30 50 GKEA COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccnc2)cc1 1293542 LGOYQBBPCORYTC-CJAUYULYSA-N 397.478 5.070 30 50 GKEA biogenic C=C(C)C(=O)Sc1ccc(Sc2ccc(SC(=O)C(=C)C)cc2)cc1 2512163 SPNAQSNLZHHUIJ-UHFFFAOYSA-N 386.563 6.227 30 50 GKEA in-vitro CN(C)c1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1 4044547 HABHIONEEBQZDM-XMMPIXPASA-N 396.534 6.106 30 50 GKEA biogenic O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc(Br)cc1 5061023 VLPUWVYFRHTYLM-PKNBQFBNSA-N 398.212 5.513 30 50 GKEA CN(C)c1ccc([C@@H]2Nc3cc(Cl)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1 5190645 YYNQEFYTWDKZSK-QFIPXVFZSA-N 395.934 5.628 30 50 GKEA C=CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)ccc3Cl)o2)SC1=S 13774078 VIMFBPZAZJQDSI-OQLLNIDSSA-N 396.320 5.641 30 50 GKEA CCCCCCCCCCCC(=O)NC(=S)Nc1ccc(N(C)C)cc1 100971027 RNGQUOVGTHGRAH-UHFFFAOYSA-N 377.598 5.487 30 50 GKEA C=CCSC1=N/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C(=O)S1 3003067 LVJDNOVBRVSRNH-VBKFSLOCSA-N 399.493 5.013 30 50 GKEA CCOC(=O)c1c(C)nc2c(c1-c1ccccc1Cl)/C(=N/O)CC(C)(C)C2 4754521 CGWSYHYGGIMELZ-LFVJCYFKSA-N 386.879 5.038 30 50 GKEA O=[N+]([O-])c1ccccc1/C=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 4977336 YHCKBXFVUHBBFT-JLPGSUDCSA-N 395.422 5.165 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccncc4)c3c2C1 5602761 WVCPWVOBXUXRQP-FCUAXUHVSA-N 379.533 5.073 30 50 GKEA CCCCCCCCCCCCc1ccc2nc3ccc4ccccc4c3cc2c1 103005898 WSVMHODOALCCNT-UHFFFAOYSA-N 397.606 9.005 30 50 GKEA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 252695194 WDIPFMUQXPGENA-PBPVNEGDSA-N 386.576 5.724 30 50 GKEA biogenic C=CCn1c(SCCCC)nc2c(c1=O)C1(CCCC1)Cc1ccccc1-2 1814176 BTGDGDJMJBASNW-UHFFFAOYSA-N 380.557 5.356 30 50 GKEA biogenic COc1cc(/C=N/Nc2nc(-c3ccccc3)c3cc(C)ccc3n2)cc(OC)c1 252478093 ADAXQFAORBXCQB-MFKUBSTISA-N 398.466 5.068 30 50 GKEA C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccn1 2403604 XJZXXOZTGZYSFB-UHFFFAOYSA-N 377.300 5.125 30 50 GKEA C=CCn1c(SCc2ccccc2F)nnc1-c1csc2c1CC[C@@H](C)C2 17081769 KEVIULKKBNTRIO-CQSZACIVSA-N 399.560 5.749 30 50 GKEA CCCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCCCCC 101371617 FCKDHZVFIMRCNM-UHFFFAOYSA-N 378.509 5.307 30 50 GKEA in-vitro Cc1c(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 1857524655 FHBPPNPYHCJYHP-DWRVFPPUSA-N 380.576 5.724 30 50 GKEA CCSC1=N/C(=C\c2ccc(-c3cccc(Br)c3)o2)C(=O)S1 4755140 BFZMADZCZMXHMQ-LCYFTJDESA-N 394.315 5.433 30 50 GKEA COc1cc2c(c(OC)c1)[C@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 4794665 LOOBXMJSRWCHEY-HXUWFJFHSA-N 381.447 5.044 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/C(Cl)=C/c1ccccc1 6227984 VFIFEXVNJAVGCJ-SKGUUVROSA-N 375.284 5.001 30 50 GKEA Cc1nn(C)cc1C(=O)/C=C\c1ccc(COc2c(Cl)cccc2Cl)o1 6527247 COQRBHXZKCEAKO-HJWRWDBZSA-N 391.254 5.103 30 50 GKEA CCCCCCCCCCCC(=O)NC(=S)Nc1ccccc1OCC 100815848 ZUNUEAHFMSKWHP-UHFFFAOYSA-N 378.582 5.819 30 50 GKEA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 648022 QDPDMGZCWMXMCS-BFUOFWGJSA-N 382.529 5.158 30 50 GKEA C(=N/c1ccc(Cc2ccc(/N=C/c3cccs3)cc2)cc1)\c1cccs1 2155909 XIQUQGXWPVCSAX-MUPYBJATSA-N 386.545 6.902 30 50 GKEA CCCCCCCCCCc1cc(Br)sc1Br 2564814 CQDSRZZKSUNTSB-UHFFFAOYSA-N 382.205 6.956 30 50 GKEA in-vitro C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C 4474571 MECHNRXZTMCUDQ-VLOQVYPSSA-N 396.659 7.641 30 50 GKEA world CCOC(=O)[C@H]1C(=O)C=C(/C=C/c2ccccc2)C[C@H]1c1ccc(Cl)cc1 5061732 YXFSTVHDFBILBL-ITGJNFKXSA-N 380.871 5.216 30 50 GKEA aggregator CCCCCCCCCCCCCCC(CC)(C(=O)OCC)C(=O)OCC 101019857 NIHGZRLFETYPGP-UHFFFAOYSA-N 384.601 6.600 30 50 GKEA Cc1cc(OCc2ccccc2)c(C(=O)[C@@H]2O[C@@H]2c2cc3ccccc3o2)cc1C 945300 YIIFJLLPSIFLFZ-FTJBHMTQSA-N 398.458 5.951 30 50 GKEA N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1S[C@H]1CCCCC1=O 1794182 BXNLBDXZIVDHHX-QHCPKHFHSA-N 384.504 5.891 30 50 GKEA CN(C)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1 2296709 QUNMBFFWNHVBHJ-SANMLTNESA-N 396.534 6.215 30 50 GKEA COc1ccccc1[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccc3ncccc3c21 4074880 HELDSNQPXBDWGE-HSZRJFAPSA-N 384.479 5.444 30 50 GKEA Cc1cc(Cl)cc2c1C(=O)/C(=C1\Sc3cc(Cl)cc(C)c3C1=O)S2 4529848 NDDLLTAIKYHPOD-ISLYRVAYSA-N 393.316 6.099 30 50 GKEA aggregator CCc1ccc(/C(C)=N/Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc1 4947337 JBLRPODJMBIXKC-VUTHCHCSSA-N 392.506 6.209 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccccc4O)c3c2C1 5501531 BAQCYDWMHVDNNU-FCUAXUHVSA-N 394.544 5.384 30 50 GKEA CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21 95696923 CHKMESCAQLVOQU-UHFFFAOYSA-N 392.611 6.163 30 50 GKEA in-vitro Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccnc2)cc1 1148552 PGKYTHMRHSCDLG-CLOONOSVSA-N 381.479 5.370 30 50 GKEA O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(OC2CCCC2)cc1 4953562 OQCLGWCPNATLAJ-ZHZULCJRSA-N 395.549 5.912 30 50 GKEA Cc1ccncc1Nc1ncccc1C(=O)Nc1ccc(C2(C#N)CCCC2)cc1 83291412 MGZNERAVOCFMCU-UHFFFAOYSA-N 397.482 5.116 30 50 GKEA in-vitro C[C@]12CC[C@@H]3[C@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1Cl)C2=O 253499764 ABPLWVLRVBSYHB-BVYHKZPGSA-N 397.002 7.335 30 50 GKEA Cc1c(/C=N/N=C2/CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]23C)cnn1C 1857525437 FTSQLIABFSZKPD-QLJYRMSLSA-N 394.607 5.936 30 50 GKEA N#CC(C#N)[C@H](CC(=O)c1ccc(Cl)s1)c1c(Cl)cccc1Cl 637552 YTTANKTZJAJSFV-JTQLQIEISA-N 383.687 5.728 30 50 GKEA CC1=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)CCC1=O 257350242 VWIGOBCYZDKRDK-AOBWIRINSA-N 398.675 7.987 30 50 GKEA C=CCOc1c(Cl)cc(/C=N\Nc2cccc(C(F)(F)F)c2)cc1OC 32465069 VNEBNMZZGWKTRG-KSEXSDGBSA-N 384.785 5.378 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C 252430992 XKGJSFZJELCKIZ-QVYNYGNSSA-N 394.607 5.936 30 50 GKEA Cc1cc([N+](=O)[O-])c(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)cc1Cl 1085924 IKOCRBTUXOPHFI-UHFFFAOYSA-N 393.782 5.279 30 50 GKEA Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(OC(F)(F)C(F)F)cc1 3132020 NKJCMJCUCNKHRM-QPJQQBGISA-N 382.140 5.686 30 50 GKEA N#C[C@@H](c1ccc(C(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1Cl 3133357 ZRKYNGPRWDWZJQ-IBGZPJMESA-N 384.237 6.019 30 50 GKEA O/N=C(\Cc1ncc(C(F)(F)F)cc1Cl)c1cc(Cl)cc(Cl)c1 218898273 UWLDXKXCOQUJFE-WSDLNYQXSA-N 383.584 5.482 30 50 GKEA CCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)OCC)cc1 97976926 OQAIIGMMWDKVSY-UHFFFAOYSA-N 375.553 6.503 30 50 GKEA CC(=O)[C@@]12CC(C)=C(C)C[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118913462 DWXXDCFQXAHBDL-KCHMZGSXSA-N 394.599 6.450 30 50 GKEA O=C1/C(=C\c2ccc(-c3ccc(Br)cc3)o2)Sc2ccccc21 16524268 QICZEGJZURFHAW-WOJGMQOQSA-N 383.266 6.039 30 50 GKEA N#Cc1ccccc1C(=O)N1CCC[C@H](CCc2cccc(C(F)(F)F)c2)C1 71735482 MWOHJXIRJCVSQH-QGZVFWFLSA-N 386.417 5.062 30 50 GKEA CC1(C)OB(c2ccc3c4cccc5cccc(c6cccc2c63)c54)OC1(C)C 170014493 RKJWQQVQQVALBZ-UHFFFAOYSA-N 378.280 6.036 30 50 GKEA in-vitro C[C@](O)(/C(O)=N/[C@H]1CCSc2ccccc21)c1ccccc1C(F)(F)F 328589802 GICFUDFLKVGODI-MAUKXSAKSA-N 381.419 5.107 30 50 GKEA C[C@@H]1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C#N)C1 1200942 PEPSEVDUFXEJBW-SECBINFHSA-N 380.300 5.695 30 50 GKEA C=CCOc1ccc(/C=C2\SC(=S)N([C@@H](C)c3ccccc3)C2=O)cc1 2677958 MESAXWLEEXTUOR-NOMGLIDZSA-N 381.522 5.214 30 50 GKEA Cc1ccc(-c2nc(SCCC(F)=C(F)F)c(C#N)c3c2CCCC3)cc1 4049790 AECGBWCYHHLDIB-UHFFFAOYSA-N 388.458 6.367 30 50 GKEA C=CCNC(=S)Nc1cccc(OC(=O)Nc2ccc(Cl)c(Cl)c2)c1 5498639 FHCGFQLOGXYWMH-UHFFFAOYSA-N 396.299 5.077 30 50 GKEA CCCCCCCCCCCCC/C=C/C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 32790470 SOYNLLDADLOGAM-APOCOGJHSA-O 398.608 5.336 30 50 GKEA endogenous,in-man Cc1cc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@H]32)cc(C)c1O 822828 KREDMCGDINHIFH-UNMCSNQZSA-N 399.490 5.051 30 50 GKEA CC(C)c1cccc(C(C)C)c1/N=C/C=N/c1c(C(C)C)cccc1C(C)C 13399963 JWVIIGXMTONOFR-DPCVLPDWSA-N 376.588 8.285 30 50 GKEA C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C 43505257 MECHNRXZTMCUDQ-OLTHVHPJSA-N 396.659 7.641 30 50 GKEA C=CCN1CC[C@H](Cn2cnc(-c3ccccc3)c2-c2ccccc2OCC)C1 65374764 XPEOKIAFGFWFCO-FQEVSTJZSA-N 387.527 5.124 30 50 GKEA COc1ccc(N=C(C)C=C2SC=C(c3ccccc3)N2c2ccccc2)cc1 1857622155 GZSUOVWERIQSOD-UHFFFAOYSA-N 398.531 6.881 30 50 GKEA O=C(/C=C/c1ccccc1OCc1ccccc1)c1ccc(Br)cc1 5072979 RSQGKPWNIDDQQL-NTCAYCPXSA-N 393.280 5.924 30 50 GKEA O=C(C/C=N/OCc1ccc(F)cc1Cl)c1cnc(-c2ccccc2)s1 5516917 VWIHTOXTIOGLND-NUGSKGIGSA-N 388.851 5.378 30 50 GKEA O=C1/C(=N/Nc2ccccn2)C=C(c2c(O)ccc3ccccc23)c2ccccc21 16666969 ASSZMHRKHKUBBY-SZXQPVLSSA-N 391.430 5.037 30 50 GKEA COc1ccc([C@H]2CC(=O)C=C(Nc3cc(Cl)cc(Cl)c3)C2)cc1OC 647532 ISQYWQTZHYNASV-CYBMUJFWSA-N 392.282 5.453 30 50 GKEA COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 4632172 WCTQWIODOGMFPF-HSZRJFAPSA-N 395.462 5.217 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/C=C/c1ccccc1 6228021 CMPZRKCMQAFYNY-KCHOUBKZSA-N 375.284 5.088 30 50 GKEA COc1ccc(/N=C(\S)Nc2ccc(OCc3ccccc3)cc2)c(OC)c1 8682764 FZSLITOVSXECPA-UHFFFAOYSA-N 394.496 5.312 30 50 GKEA aggregator Clc1ccccc1CN1CCN(/N=C/c2ccc(-c3ccccc3)cc2)CC1 19799441 XXQKTNITRKQVQE-NLRVBDNBSA-N 389.930 5.159 30 50 GKEA Cc1ccc(/N=N/c2ccc(O)c(/C=N/c3cccc4ccccc34)c2)cc1C 22781930 SOSKQTKTSQUMPB-JLAZDCSASA-N 379.463 7.328 30 50 GKEA C=CCN(Cc1ccccc1)C(=O)Nc1ccccc1-c1ncc2n1CCCC2 225522809 WFOMKHRCQZVKCE-UHFFFAOYSA-N 386.499 5.107 30 50 GKEA C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C)C(C)C 1501007354 INDVLXYUCBVVKW-JWSUMXJSSA-N 398.675 7.555 30 50 GKEA FC(F)(F)c1cccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)c1 943055 YJCATOUWQQIPEF-FSJBWODESA-N 389.402 5.286 30 50 GKEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(Cl)cc1 4675098 SORVHFUDKWICPO-UHFFFAOYSA-N 388.902 6.407 30 50 GKEA C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1ccc(C)c(Cl)c1 4740881 MUUMSSFYUTXXSR-UHFFFAOYSA-N 383.904 5.068 30 50 GKEA Cc1cccc(C)c1NC(=O)O/N=C(/COc1ccccc1[N+](=O)[O-])C(C)(C)C 5943040 WNIDICUCXTWRBH-NKFKGCMQSA-N 399.447 5.241 30 50 GKEA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@]12C 257347354 FXRYPRSTXONWAP-WLKYKNMLSA-N 388.592 5.612 30 50 GKEA C/C(=C\N1CCCCC1)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257356600 JEMSVASVIKMHRV-JYQNRBLYSA-N 395.631 6.524 30 50 GKEA C=CCc1ccc(OCCCCOc2cccc(Br)c2)c(OC)c1 2985643 RUFCZDSFLYUGMN-UHFFFAOYSA-N 391.305 5.424 30 50 GKEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(SC)cc1)Nc1ccccc1-2 3002103 HAZJGSAYUOASNM-GOSISDBHSA-N 394.525 5.042 30 50 GKEA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1)c1cccs1 4808746 FANXYZWBGOSSRG-JLHYYAGUSA-N 390.895 6.150 30 50 GKEA C=CCc1ccc(OCCCCOc2cccc3ccc(C)nc23)c(OC)c1 13285134 VPVNYTYRTNKYNB-UHFFFAOYSA-N 377.484 5.518 30 50 GKEA CCCCCCCCC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12 2583754 WLSCZNTXZOTUFQ-UHFFFAOYSA-N 386.717 6.240 30 50 GKEA C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccccc3Cl)C[C@H]12 253500692 ABPLWVLRVBSYHB-BLUAZCJYSA-N 397.002 7.335 30 50 GKEA C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@@]6(C)[C@@H]5CC[C@]34C)N2C1 257350470 XRXKXXULHUCVCA-NHLKDZSSSA-N 395.631 5.863 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1cccc2ccccc12 2240318 GUGCGEYBYJXKLY-SSDVNMTOSA-N 399.306 5.576 30 50 GKEA CCn1c2ccccc2c2cc(/C=N/n3c(-c4ccccc4)n[nH]c3=S)ccc21 2349540 XNQFSPSPIVINEQ-BUVRLJJBSA-N 397.507 5.618 30 50 GKEA C=CCn1c(=O)c(CNC(c2ccccc2)c2ccccc2)cc2cc(C)ccc21 19113388 WSQUNDZEKUCFKC-UHFFFAOYSA-N 394.518 5.375 30 50 GKEA C=CCn1c(Cc2cccs2)nnc1SCc1c(Cl)cccc1Cl 1058064 YJAWPLCQKVZEPW-UHFFFAOYSA-N 396.368 5.716 30 50 GKEA C#CCOc1ccc(/C=C2\N=C(SCc3ccc(Cl)cc3)SC2=O)cc1 2834152 DDKFXVNJPJKUEB-PDGQHHTCSA-N 399.924 5.256 30 50 GKEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2Cl)C2=C(CCCC2=O)N1 19536437 OTFDWSUSTRONCA-NRFANRHFSA-N 399.918 5.184 30 50 GKEA CC(C)N(CC#CCC(O)(c1ccccc1)c1ccccc1)Cc1ccccc1 55468439 NXYBZHKOCPVJPI-UHFFFAOYSA-N 383.535 5.227 30 50 GKEA CSc1nc(NCc2ccc(F)cc2)c(C#N)c(-c2cccc(Cl)c2)n1 243172704 JTCKMUYHYSZOIE-UHFFFAOYSA-N 384.867 5.142 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@]12C 257157307 QNTASHOAVRSLMD-NGTQRGQWSA-N 399.663 7.858 30 50 GKEA N#CCCCn1cc(C(=O)N(Cc2ccc(F)cc2)CC2CC2)c2ccccc21 469422512 PRKRQOYDDLTWDW-UHFFFAOYSA-N 389.474 5.137 30 50 GKEA Cc1nc(-c2ccccc2)sc1C(=O)/C=C/c1ccc(Oc2ccccc2)cc1 4014243 HYCDVOUNAXCQHF-SAPNQHFASA-N 397.499 6.807 30 50 GKEA C(=N/c1ccc(Sc2ccc(/N=C/c3ccccc3)cc2)cc1)\c1ccccc1 3067699 FHSJCKYAXMJVKF-MKYUKRCKSA-N 392.527 7.339 30 50 GKEA Cc1cc([C@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc(C)c1O 18180095 KREDMCGDINHIFH-RBBKRZOGSA-N 399.490 5.051 30 50 GKEA COc1cc(N=C(O)[C@@H]2CC23CCCC3)ccc1N=C(O)[C@H]1CC12CCCC2 329231822 KWHOZVOMCKANCN-DLBZAZTESA-N 382.504 6.032 30 50 GKEA O=C1C=Cc2ccccc2/C1=C\N=NC(O)=C1C=CN(Cc2ccccc2)C=C1 334157710 VHWLJEBJRQDLOB-SBECIKHMSA-N 381.435 5.388 30 50 GKEA O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccs1)n1c(nc3ccccc31)N2 4809605 FNYGJENOJHPYQU-LRTDBIEQSA-N 387.464 5.107 30 50 GKEA CCOc1ccc(N/C(S)=N\c2ccc(OCc3ccccc3)cc2)cc1 8682670 JNZHMXGKTFSDAK-UHFFFAOYSA-N 378.497 5.694 30 50 GKEA aggregator CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc21 169743709 NGMKDRPSWHSLIM-UHFFFAOYSA-N 399.460 5.964 30 50 GKEA N#Cc1ccc(N[C@H]2CCc3c2ccc(F)c3Br)cc1C(F)(F)F 2325759401 JDWOXYNGNMHKCW-HNNXBMFYSA-N 399.185 5.578 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1ccc(Cl)s1)C1=C(CC(C)(C)CC1=O)N2 720484 DXENZYXDGKOORP-HXUWFJFHSA-N 386.948 6.240 30 50 GKEA C=CCN1C(=O)/C(=C\c2ccc3ccc4cccc5ccc2c3c45)SC1=S 4844773 CSDBQCADRLURTO-CPNJWEJPSA-N 385.513 5.971 30 50 GKEA Cc1ccc(N/C(=N\S(=O)(=O)c2ccccc2)c2ccc(Cl)cc2)c(C)c1 4998570 MTINKXONPJYEMM-UHFFFAOYSA-N 398.915 5.204 30 50 GKEA Fc1ccc(N/N=C(\C=C\c2c(F)cccc2Cl)c2ccc(F)cc2)cc1 5670305 KVXVJRGFNQCJRY-DDQMTPQHSA-N 386.804 6.287 30 50 GKEA CCCCCCCCCCOc1ccc(C(=O)Nc2ccc(C(=O)O)cc2)cc1 100344044 ZOXQCSRDEAGECB-UHFFFAOYSA-N 397.515 6.157 30 50 GKEA Cc1cc(C)c(C#N)c(SC[C@@H](O)CSc2ccc(C(C)(C)C)cc2)n1 1139881 YJASSEGPGVNGCQ-KRWDZBQOSA-N 386.586 5.113 30 50 GKEA C=C[C@@]12CC[C@@H]([C@@H](OCc3ccc(OC)cc3)[C@]1(O)C1=CCCCC1)C2(C)C 71786731 QVXCKVPINRADHG-TVYALGDOSA-N 382.544 5.434 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)N(CCCC)CCCC 114582017 OBPFYQODGYGZPG-UHFFFAOYSA-N 395.716 8.677 30 50 GKEA COc1ccc2nc(OC)c(/C=C/C(=O)C34CC5CC(CC(C5)C3)C4)cc2c1 170600517 GXUPJPBZSSTWBL-ZZXKWVIFSA-N 377.484 5.051 30 50 GKEA CC[C@@H](OC(=O)C(c1ccccc1)c1ccccc1)/C(O)=N/Cc1ccccc1 328592491 YHYOELRIXPSKTD-JOCHJYFZSA-N 387.479 5.297 30 50 GKEA N#Cc1cc(F)c(N[C@@H]2CCCOc3c(Cl)cccc32)cc1Br 2325759410 LYJGIUMRORVLHH-OAHLLOKOSA-N 395.659 5.439 30 50 GKEA O=C1C[C@@H](c2ccccc2)CC2=C1[C@H](c1cccc(F)c1)Nc1ccccc1N2 630995 ZWMXPQJDDQYUEK-BVZFJXPGSA-N 384.454 5.805 30 50 GKEA COc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1)C2 883174 USDNQVRLHNGZGC-DWXRJYCRSA-N 396.490 5.675 30 50 GKEA CCCC[Sn](C#C/C=C/C(C)C)(CCCC)CCCC 169836032 DNFWGESDONRVML-WPYDVODASA-N 383.208 6.590 30 50 GKEA Cc1cc(Oc2ccc(C#N)c(C#N)c2)cc(Oc2ccc(C#N)c(C#N)c2)c1 639054 UYCWCTFFFTYHPF-UHFFFAOYSA-N 376.375 5.066 30 50 GKEA C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 4521924 QYSXJUFSXHHAJI-FVUVGDFOSA-N 384.648 7.619 30 50 GKEA endogenous,world CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1 5175586 IXNQOUFNDHVYJK-QFIPXVFZSA-N 394.902 5.503 30 50 GKEA C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C 34293856 MECHNRXZTMCUDQ-SHCQXJDLSA-N 396.659 7.641 30 50 GKEA O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc(O)c1)Nc1ccccc1N2 651669 GCPKPCZKYFAWCT-NPMXOYFQSA-N 388.492 5.433 30 50 GKEA CCn1ncc(C(=O)/C=C/c2ccc(COc3ccc(F)cc3Cl)o2)c1C 6490055 WGZOWAMVVGAMCQ-BQYQJAHWSA-N 388.826 5.072 30 50 GKEA C#CC(=O)OCCCCCCCCCCCCCCCCCCOC(=O)C#C 4099553 DYAPXSLJVHXBCL-UHFFFAOYSA-N 390.564 5.581 30 50 GKEA CCOC(=O)c1ccc(-c2ccc(/C=C3\Sc4ccccc4C3=O)o2)cc1 15658556 UDIFTTQHMZFXLD-MOSHPQCFSA-N 376.433 5.453 30 50 GKEA Cc1cccn2c(=O)c(/C=N/c3cccc(Cl)c3)c(Nc3ccccc3)nc12 101164344 SYUMTTLLGJMGTM-ZVHZXABRSA-N 388.858 5.151 30 50 GKEA Cc1ccc(C)c(/N=C/c2cc(Br)cc(Br)c2O)c1 710906 PVZRFGFFCGVASZ-QGMBQPNBSA-N 383.083 5.285 30 50 GKEA CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@H](C(C)C)OC3)cc1 2867419 JREQJWHMPMKBQE-LJQANCHMSA-N 398.528 5.148 30 50 GKEA Cc1c(C(=O)/C=C\c2ccc(COc3cccc(Cl)c3Cl)o2)cnn1C 6527535 LVOAXCKTLCEKGV-HJWRWDBZSA-N 391.254 5.103 30 50 GKEA O/C(=N/C1CC1)c1ccc(NCc2ccccc2Br)cc1Cl 328590514 HWJVKRCQNJATIW-UHFFFAOYSA-N 379.685 5.182 30 50 GKEA O=[N+]([O-])c1ccc(-c2ccc(/C=N/c3cc(Cl)ccc3Cl)o2)c(Cl)c1 3087867 LUWRKRFRRRDZGU-ZVBGSRNCSA-N 395.629 6.566 30 50 GKEA CCCCCCCc1ccc([C@H]2NC(S)=NC3=C2C(=O)c2ccccc23)cc1 17297107 VSPFNBNPBIZQFX-OAQYLSRUSA-N 390.552 5.737 30 50 GKEA CC(C)(C)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1 19773102 UWTJARDNAKLKCS-ZXVVBBHZSA-N 385.555 5.289 30 50 GKEA CCCCCCCCCCCC(=O)NC(=S)Nc1ccc(Cl)cc1C 101017961 DNOREMNJBPHNMZ-UHFFFAOYSA-N 383.001 6.382 30 50 GKEA CCCCCCCCCCCCCCCCCCN(CCCC)CCCC 101019633 YEVRYVXXLRUQBJ-UHFFFAOYSA-N 381.733 9.150 30 50 GKEA COc1cccc2cc(/C(C)=N/Nc3ncc(C(F)(F)F)cc3Cl)oc12 5621276 OBCBASGEPUIXQU-NUGSKGIGSA-N 383.757 5.345 30 50 GKEA C[C@@H]1CC[C@@H]([C@H]2C[C@H]3CC[C@H]2C3)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 253390409 GAQNEEVUJTXDHR-HZTMMUDBSA-N 386.452 5.143 30 50 GKEA CCCOc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1 2818465 LXUWBFKLIOOJMU-AREMUKBSSA-N 383.491 6.302 30 50 GKEA COc1ccc(C(=O)/C(=C/c2ccccc2Cl)c2nc3ccccc3o2)cc1 4834202 XXQWNUBZEMZTFP-JXAWBTAJSA-N 389.838 5.913 30 50 GKEA CC(/C=N/n1c(-c2ccc(Cl)cc2Cl)n[nH]c1=S)=C\c1ccccc1 5665307 JQXDYQFTWGWCPV-XKPLIGQOSA-N 389.311 5.852 30 50 GKEA COC(=O)c1cc(-c2ccc(-c3ccc(/C=N\O)s3)s2)nc2ccccc12 16667889 REDAGBJJXUSHHG-NHDPSOOVSA-N 394.477 5.287 30 50 GKEA Cc1ccccc1/C=C1\S/C(=N\Cc2ccccc2)N(Cc2ccccc2)C1=O 22064821 TYDNYGFJFJNTCT-JTUXUYRKSA-N 398.531 5.668 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCO 59725649 WFRQXTUCHBFZII-UHFFFAOYSA-N 397.688 7.307 30 50 GKEA biogenic,in-vitro CCCCCCCCCC[C@H](C(=O)Oc1ccc(OC)cc1)[n+]1ccccc1 100657922 OZCNHIHOMSVCNJ-HSZRJFAPSA-N 384.540 5.660 30 50 GKEA O/C(C[C@@H]1CCOc2ccccc21)=N/[C@@H]1CCCc2cn(C3CCCC3)nc21 329508189 LYICTHXQGUZOAP-OXJNMPFZSA-N 379.504 5.289 30 50 GKEA CC1(C)C(=CC=Nc2ccccc2)N(CCCCCC(=O)O)c2ccccc21 1857777814 ZAZBSXXWBGDYDV-UHFFFAOYSA-N 376.500 5.716 30 50 GKEA CC(C)(C)c1cc(C=C(N=Cc2ccccc2)C(=O)O)cc(C(C)(C)C)c1O 2049286237 ZIRBMEDBOBICRL-UHFFFAOYSA-N 379.500 5.532 30 50 GKEA S=C(N/N=C/c1ccccc1OCc1ccc(Cl)cc1)Nc1ccccc1 3658795 XJKAJCOPVXYXDX-OEAKJJBVSA-N 395.915 5.240 30 50 GKEA CCCC[Sn](C#CC(F)(F)F)(CCCC)CCCC 169822320 XDLXCIZDZFHGEZ-UHFFFAOYSA-N 383.086 5.940 30 50 GKEA Sc1nnc(-c2ccccc2)n1N=Cc1c2ccccc2cc2ccccc12 252429402 LENQLZUSOKRLBK-UHFFFAOYSA-N 380.476 5.422 30 50 GKEA CSc1cc(-c2ccc(Cl)cc2)n(Cc2ccc(C)cc2)c(=O)c1C#N 1388941 VUIIPYFCWDZDCC-UHFFFAOYSA-N 380.900 5.119 30 50 GKEA CC(C)(C)c1ccc(CSc2nc(-c3ccccc3)c3c(c2C#N)CCC3)cc1 4051665 ZSLKCGMYUKKNDN-UHFFFAOYSA-N 398.575 6.699 30 50 GKEA O=C1CCCC2=C1[C@@H](c1ccco1)N(C(=O)c1ccccc1)c1ccccc1N2 5102713 PPTKSUDPTWRSLB-HSZRJFAPSA-N 384.435 5.100 30 50 GKEA CC(C)c1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 252429411 LSTAFZNYHVLUKT-UHFFFAOYSA-N 391.327 5.546 30 50 GKEA CC(C)Oc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 857632 XMOWFUQHXLAFTR-HSZRJFAPSA-N 376.500 5.696 30 50 GKEA biogenic CCCCCCCCCCCCNC1=C(Cl)C(=O)c2ccccc2C1=O 1677110 VVBILEWJOUYQMJ-UHFFFAOYSA-N 375.940 6.027 30 50 GKEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(Cl)cc2)C[C@H]1c1ccc(Cl)cc1 2580684 VTXYDRYEGXEPOA-AZUAARDMSA-N 389.278 5.313 30 50 GKEA in-vitro C=C[C@@H](C)C[C@@H](C)[C@H]1O[C@H](c2ccccc2)OC[C@@H]1C1SCCCS1 43763352 JHSPSPUXFFWHNL-SCQOQHIRSA-N 378.603 5.761 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccccc1)C2=O 245242045 XVNNBSPKVRWTLT-JKTZZWIYSA-N 378.556 5.653 30 50 GKEA biogenic Cc1ccc(C(C)C)cc1OC(=O)c1cn(CCC#N)nc1-c1cccs1 3410480 QNZLGCXBPCTUGE-UHFFFAOYSA-N 379.485 5.176 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C(\C)c4ccncc4)c3c2C1 4953901 SFIVXSRGPVBGOK-HEOQCTJZSA-N 393.560 5.464 30 50 GKEA C/C(=N\Nc1nc(-c2ccc(C)cc2)nc2ccccc12)c1cccc([N+](=O)[O-])c1 4989554 FVTGJTWTYRWFOK-WGOQTCKBSA-N 397.438 5.350 30 50 GKEA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 118928059 BLUXDDQLXIXNPG-VVNOJODNSA-N 380.576 5.898 30 50 GKEA CC(C)(C)c1cc(C2=C(Cl)C(=O)c3ccccc3C2=O)cc(C(C)(C)C)c1O 1788515 PTHSANSKCAYXDD-UHFFFAOYSA-N 396.914 6.016 30 50 GKEA Cc1sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C#N)c1C 2780047 PDTVHNAPHCHNDL-UHFFFAOYSA-N 383.300 5.341 30 50 GKEA O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)C12CC3CC(CC(C3)C1)C2 5101540 JZYAQLPWKDOPJV-SOFGYWHQSA-N 377.440 5.654 30 50 GKEA N#Cc1cccc(/C=N/Nc2nc(-c3ccccc3)c3ccc(Cl)cc3n2)c1 252489613 JUSJNYMCXYPLJX-AFUMVMLFSA-N 383.842 5.268 30 50 GKEA O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1cccc(F)c1)Nc1ccccc1N2 630990 ZWMXPQJDDQYUEK-AVRWGWEMSA-N 384.454 5.805 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(Br)cc1 756499 APHHLZHXKVMCBR-HXUWFJFHSA-N 397.316 5.671 30 50 GKEA O=C1C2=C(Nc3ccccc3S[C@@H]2c2ccccc2[N+](=O)[O-])c2ccccc21 1074073 WCZYGSJUTIQWNG-JOCHJYFZSA-N 386.432 5.461 30 50 GKEA C#CCn1c(SCc2cccc(F)c2)nc(-c2ccccc2)c1-c1ccccc1 3047481 UGFWWVCACTUEDU-UHFFFAOYSA-N 398.506 6.282 30 50 GKEA C/C(=N/Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(N)cc1 4977338 LYFFIFREZKAHKB-QRQIAZFYSA-N 379.467 5.229 30 50 GKEA CCCCCCCCCCCC(=O)NC(=S)Nc1cccc2ccccc12 100815824 YVUHGCPWEFAJTA-UHFFFAOYSA-N 384.589 6.574 30 50 GKEA FC(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F 169795112 DBXHDMQAEGSYPF-UHFFFAOYSA-N 388.045 5.288 30 50 GKEA O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1F 1219357 QIZMSIZOKPIPBG-POICXBNUSA-N 399.421 5.008 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccccc4)c3c2C1 5501442 DEBSZJRNTSKIAQ-IXBOPPFXSA-N 378.545 5.678 30 50 GKEA Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(/C=C2/Sc3ccccc3C2=O)o1 1231425 XDGFECPBTPOFNN-KEBDBYFISA-N 377.421 5.801 30 50 GKEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(SC)cc1)Nc1ccccc1-2 3002102 HAZJGSAYUOASNM-SFHVURJKSA-N 394.525 5.042 30 50 GKEA N#Cc1cc(-c2ccc(Cl)cc2)cnc1Sc1c(Cl)cccc1Cl 3133096 YDGWWFNGQQAFNR-UHFFFAOYSA-N 391.710 6.732 30 50 GKEA CC(C)(C)c1cc(/C=N\N2CCN(c3ccccc3)CC2)cc(C(C)(C)C)c1O 31841352 KTYWHFGUJXJFDL-ITYLOYPMSA-N 393.575 5.143 30 50 GKEA C[C@@H]1CC[C@H]([C@H]2C[C@H]3CC[C@H]2C3)/C(=N/Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1 253390412 GAQNEEVUJTXDHR-IIZAHAQASA-N 386.452 5.143 30 50 GKEA O=C1/C(=C2/Sc3ccc4ccccc4c3C2=O)Sc2cc(Cl)ccc21 4976392 OLGZJJJROJREKC-VXPUYCOJSA-N 380.877 5.982 30 50 GKEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1 5175254 KJEBBAXEGQXRET-QHCPKHFHSA-N 392.474 5.379 30 50 GKEA Cc1ccc(/N=C/c2ccc(/C=N/c3ccc(C)c(Cl)c3)cc2)cc1Cl 17919625 QTXDIXIFZISQRF-BKHCZYBLSA-N 381.306 7.111 30 50 GKEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@@H]2c1cccc(Cl)c1 19720922 ZUTVWOHPBYHFNM-TZIWHRDSSA-N 389.882 5.382 30 50 GKEA COc1ccccc1C(=O)Oc1ccc(F)cc1C(=O)/C=C/c1cccs1 4279071 GXGFCDSWWFVDCO-MDZDMXLPSA-N 382.412 5.011 30 50 GKEA CC(C)COc1ccccc1/C=N/c1sccc1C(=O)NCc1ccco1 6388003 BYSUJDCSZIJDTH-FSJBWODESA-N 382.485 5.057 30 50 GKEA N#Cc1c(/N=C/c2ccccc2Cl)oc(-c2ccccc2)c1-c1ccccc1 18058878 AQCGLONIKRDOAD-JVWAILMASA-N 382.850 6.889 30 50 GKEA CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NCc2ccc(Cl)cc2)C1 100424427 ASZHVYVOEVMMKH-UHFFFAOYSA-N 398.959 5.512 30 50 GKEA CCCCCCCNC1=C(C(=O)CCC)C(=O)C[C@@H](C[C@@H](C)SCC)C1 103015790 SQIZOCJDQMRNKG-MSOLQXFVSA-N 381.626 5.681 30 50 GKEA CNc1ccc(Cl)c(C(O)=Nc2nc(-c3ccc(OC)cc3)c(C)s2)c1 328592586 KWPXVANROGBSKH-UHFFFAOYSA-N 387.892 5.459 30 50 GKEA CCOC(=O)c1c(CC(=O)/C=C/c2ccc(C(C)C)cc2)sc2c1CCCC2 2902780 VHUUYHWEOYAMTA-SDNWHVSQSA-N 396.552 5.752 30 50 GKEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccs2)C2=C(CC(C)(C)CC2=O)N1 19867310 WQMWRUGWDHFGSC-NRFANRHFSA-N 399.556 5.228 30 50 GKEA Cc1ccc([C@@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)o1 872428 BKBCGTRFLVIMJL-DEOSSOPVSA-N 398.462 5.405 30 50 GKEA N#Cc1cc(NC(=O)c2ccc(F)cc2)ccc1Sc1ccc(Cl)cc1 3104509 OLPDEGYYDCAYCK-UHFFFAOYSA-N 382.847 5.754 30 50 GKEA Cc1nc(-c2ccc(Cl)cc2)sc1C(=O)/C=C/c1ccccc1[N+](=O)[O-] 43798960 WWMOSSKAQFREOJ-DHZHZOJOSA-N 384.844 5.576 30 50 GKEA COc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 630828 FKEJPUCYCPOZMU-SIBVEZHUSA-N 396.490 5.675 30 50 GKEA Cc1ccc(/C=N/c2sccc2C(=O)Nc2ccccc2C(F)(F)F)o1 6788868 DJNIARLPFKPGGI-LSHDLFTRSA-N 378.375 5.671 30 50 GKEA O=S(=O)(/N=C(/Nc1cccc2ccccc12)c1ccccc1)c1cccs1 12524693 JCCIRKQRLRFNBE-UHFFFAOYSA-N 392.505 5.149 30 50 GKEA C/C(=N\Nc1nc(-c2ccc(Br)cc2)cs1)c1ccccc1O 15660005 DBDJFNMVKTXUCK-RGVLZGJSSA-N 388.290 5.114 30 50 GKEA O=C(/C=C/c1ccccc1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 16450859 FYOQQQWDDUOFAL-SDNWHVSQSA-N 385.850 5.745 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(Cl)c([N+](=O)[O-])c1 18107524 IZXCKXPPSFREQV-FQEVSTJZSA-N 397.862 5.470 30 50 GKEA O=C1CC(c2ccccc2)CC(=O)C1=CNc1ccc(Cl)c(C(F)(F)F)c1 1217682 ZDHDJXFOGNPJLI-UHFFFAOYSA-N 393.792 5.370 30 50 GKEA Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)c(C)c1 6844126 PATPFLYOVSMXNF-INIZCTEOSA-N 396.556 5.405 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 64858714 WOPKHAQDUMDJIY-UHFFFAOYSA-N 396.700 9.152 30 50 GKEA biogenic,in-vitro O=C1CCCC2=C1[C@H](c1ccc(C(F)(F)F)cc1)C1=C(N2)c2ccccc2C1=O 100155783 SGRSGNWYTFGGSC-SFHVURJKSA-N 395.380 5.007 30 50 GKEA C=C1C[C@]2(C)[C@H](OC(C)=O)CC[C@@H]2[C@@H]2CC[C@H]3C[C@H](OC(C)=O)CC[C@@]3(C)[C@H]12 257347971 ACOZANUSWBYJDV-ZHFWYNQKSA-N 388.548 5.059 30 50 GKEA Cc1sc(NC(=O)[C@H]2C[C@H]2c2ccc(Cl)cc2)c(C#N)c1-c1ccccc1 6824914 ACLLOECYHICEAT-ROUUACIJSA-N 392.911 5.991 30 50 GKEA Cc1ccccc1/C=C/C(=O)c1c(C)nc2cc(Cl)ccc2c1-c1ccccc1 226776412 AVJSZGVQLLRHAN-NTCAYCPXSA-N 397.905 7.068 30 50 GKEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@H]4CC[C@]3(C)C2=O)cn1 252430993 XKRIBCLXBKPPCM-QIQMEMQDSA-N 390.527 5.030 30 50 GKEA C(=N/N1CCN(Cc2ccccc2)CC1)\c1c2ccccc2cc2ccccc12 19833044 ZJNUROJTMAOEDO-ZXVVBBHZSA-N 379.507 5.145 30 50 GKEA N#Cc1ccc(Oc2ccc(C(=O)Nc3cccc(Br)c3)cc2)cc1 1225238 VQKHPGGDHFNFCK-UHFFFAOYSA-N 393.240 5.365 30 50 GKEA CCCCn1c(NC(=O)C(C)C)c(C#N)c(-c2ccccc2)c1-c1ccccc1 5713724 YUTVMPRGEIPWPK-UHFFFAOYSA-N 385.511 6.088 30 50 GKEA Sc1nnc(C2CCCCC2)n1N=Cc1cccc(Oc2ccccc2)c1 244872841 WFIRVKGWCKVHRG-UHFFFAOYSA-N 378.501 5.289 30 50 GKEA COc1ccc([C@@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1 885427 XCPDYISMPLCKGJ-DEOSSOPVSA-N 384.479 5.553 30 50 GKEA CC(C)c1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1 2072273 DZRRVNBGBJZDEK-VWLOTQADSA-N 383.516 6.677 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCCCCCCC 6920430 BJQWYEJQWHSSCJ-UHFFFAOYSA-N 380.745 10.779 30 50 GKEA biogenic,in-vitro COc1cc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)ccc1O 858255 BDFUUMKKIZQVPO-HSZRJFAPSA-N 399.490 5.755 30 50 GKEA COc1ccc(C(=O)/C=C(\C)Nc2ccc(Cl)c(Br)c2)cc1 4833332 MTYXROFHBZNFMZ-PKNBQFBNSA-N 380.669 5.310 30 50 GKEA C=CCOc1cccc([C@@H](Nc2cccc(C)n2)c2ccc3cccnc3c2O)c1 15015711 PUKGHUXPNZRMAT-HSZRJFAPSA-N 397.478 5.410 30 50 GKEA C=CCNC(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1 5725793 TULMREKZQUVDBO-UHFFFAOYSA-N 380.451 5.271 30 50 GKEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 18244309 WCUCXSJGCPJFOE-OAQYLSRUSA-N 380.513 5.301 30 50 GKEA FC(F)(F)c1cccc(N/N=C\c2c[nH]c3ccc(Br)cc23)c1 29764138 ITSRDZFHXOKCKO-AFPJDJCSSA-N 382.183 5.395 30 50 GKEA Clc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3cccnc3)n2)cc1 5028731 DVXGVCWLPZYUKE-MFKUBSTISA-N 385.858 5.305 30 50 GKEA COc1ccccc1/C=C1\CC(C(C)(C)C)C/C(=C\c2ccccc2OC)C1=O 17111969 OKTVPYPAHDZGIJ-OZNQKUEASA-N 390.523 6.196 30 50 GKEA Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2Br)c(F)c1F 101019927 YXLIKDGPYMCPCT-UHFFFAOYSA-N 395.018 5.368 30 50 GKEA Cc1ccc(/N=C(/c2nc(C#N)c(Nc3ccc(C)cc3)o2)N2CCCCC2)cc1 1857800192 WUFRTGNAHBNQQD-ROMGYVFFSA-N 399.498 5.471 30 50 GKEA CC[C@H](C)c1ccc(N/C(S)=N/C2CCN(Cc3ccccc3)CC2)cc1 8682749 IHLQVRGYCNKFET-SFHVURJKSA-N 381.589 5.562 30 50 GKEA CCCCCCCCCCCCCCN(C)S(=O)(=O)c1ccc(C)cc1 101172436 BWGGWOUJAZVNOP-UHFFFAOYSA-N 381.626 6.317 30 50 GKEA CCn1c2ccccc2c2cc(C=Nn3c(S)nnc3-c3ccccc3)ccc21 252429506 XNQFSPSPIVINEQ-UHFFFAOYSA-N 397.507 5.244 30 50 GKEA CCCCCCCCC[C@H](CC(=O)CCc1ccc(O)c(OC)c1)OCC 584908953 IIMWZRCCMNNCLQ-OAQYLSRUSA-N 378.553 5.838 30 50 GKEA biogenic,in-vitro C=C(Cl)COc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl 2811805 OICMJXMJGKNYAU-UHFFFAOYSA-N 375.251 5.477 30 50 GKEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 19798121 ONIZFNUXCGRDPT-JOCHJYFZSA-N 393.527 5.167 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(C(=O)O)cc1 2488120 YFMCBEPVCYGYSR-XMMPIXPASA-N 397.474 5.848 30 50 GKEA CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccc(C)cc1 4550155 XKARAJRSGYUTGF-VWLOTQADSA-N 388.511 5.692 30 50 GKEA N#Cc1c(N)nc2c(c1-c1ccc(COc3ccc(F)cc3Cl)o1)CCCC2 20601957 KGNREBJTKPTDKL-UHFFFAOYSA-N 397.837 5.046 30 50 GKEA CCCCCCCCCCCCCCCCOC[C@@H]1CO[P@](=O)(O)O1 169156270 WHBPXVRYPDMCRI-LJQANCHMSA-N 378.490 6.000 30 50 GKEA COc1ccccc1N1CCN(/N=C/c2c3ccccc3cc3ccccc23)CC1 2206469 LSLGEADBFKZLBV-ZXVVBBHZSA-N 395.506 5.158 30 50 GKEA CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 631023 NLALFYFKSFKNJL-IDISGSTGSA-N 394.518 6.229 30 50 GKEA CC(C)CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CCCCC3)cc1 2272601 IEXCFFRNTHAZNE-UHFFFAOYSA-N 382.529 5.566 30 50 GKEA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/C(=O)c2ccccc2)cc1 4815206 QIYZDTGXGYDJOV-SAPNQHFASA-N 380.447 5.444 30 50 GKEA Clc1ccc(/C=N/Nc2ncnc3sc4c(c23)CCCC4)cc1Cl 4949093 GLZIMKNQVNSOQE-GZIVZEMBSA-N 377.300 5.323 30 50 GKEA Cc1ccc2c(c1)N[C@H](c1ccc(O)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 5090765 BUBOLLTWIXGDEY-NIYFSFCBSA-N 396.490 5.680 30 50 GKEA C/C(=N\c1ccc(Cl)cc1C(N1CCCC1)N1CCCC1)c1ccccc1 19324966 LIEBEIAQKLEAOH-XIEYBQDHSA-N 381.951 5.671 30 50 GKEA O=C1/C(=C/c2ccccc2)CC[C@]12C[C@@H]1CCCC[C@@]1(O)O[C@H]2c1ccccc1 252694618 NKLXMIJMKFCEFM-YGUSTLGESA-N 388.507 5.460 30 50 GKEA biogenic N#Cc1cnn2c(-c3cccc(OCc4ccc(Cl)cc4Cl)c3)ccnc12 1389991 ZQVUHJLFWVIWPD-UHFFFAOYSA-N 395.249 5.154 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@H]2c1cccs1 18116891 WGSFLBVCBPASIR-NRFANRHFSA-N 392.524 5.301 30 50 GKEA CCCCCCCCCCCCC/C=C/C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 32790474 SOYNLLDADLOGAM-RURFIKTLSA-O 398.608 5.336 30 50 GKEA endogenous,in-man O=C1C=C2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@H]2S1 71186565 KIURFOBHIAJEED-XMMPIXPASA-N 397.543 5.253 30 50 GKEA CC(C)(C)OC(=O)N(c1ccccc1)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1 169904786 WIGWVVIZEPRQNB-UHFFFAOYSA-N 395.308 5.059 30 50 GKEA in-vitro Cc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 709543 SYXIJVMPCKGWHN-FNZWTVRRSA-N 380.491 5.975 30 50 GKEA Cc1ccc([C@H]2Nc3ccc(C(=O)c4ccccc4)cc3NC3=C2C(=O)CCC3)o1 872429 BKBCGTRFLVIMJL-XMMPIXPASA-N 398.462 5.405 30 50 GKEA N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@@H]1CCCCC1=O 1141351 CMJALZODBFVTKZ-OAHLLOKOSA-N 382.432 5.304 30 50 GKEA CCCCCCCc1ccc(-c2nnc(-c3ccccc3Br)o2)cc1 2054789 WJFQVYIVQIUMOQ-UHFFFAOYSA-N 399.332 6.679 30 50 GKEA CCCCCCCCC(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@H]1C 3121708 YYOCROVHZSOZKJ-NFBKMPQASA-N 378.560 6.716 30 50 GKEA Cc1cc(Nc2ccc(C3CCCCC3)cc2)n2c(nc3ccccc32)c1C#N 6897355 FMZIYKYZUFXTGN-UHFFFAOYSA-N 380.495 6.459 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccccc1/C(C)=N\O 102313753 LAQKEBRZSVPZLB-LVWGJNHUSA-N 375.597 7.745 30 50 GKEA CCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](CC)C3)cc1 8201091 VWFSGWNXFPMVBL-GDBMZVCRSA-N 382.529 5.103 30 50 GKEA CCCCCCCCCCCc1nc2cc(S(=O)(=O)O)ccc2n1CC 2170636 OKEFGZITKZYBSX-UHFFFAOYSA-N 380.554 5.376 30 50 GKEA O=C(/C=C/c1ccccc1OCc1ccccc1)c1cccc(Br)c1 5068777 BLMIQYDYDBEQSJ-BUHFOSPRSA-N 393.280 5.924 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1N 100310089 PICGZONBJRKQLK-UHFFFAOYSA-N 391.596 6.916 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45CCCC[C@]5(C)[C@@H]3CC[C@]12C 257357501 OJFSRAVBTAGBIM-ROAWWAPISA-N 386.664 7.629 30 50 GKEA C=CCN(c1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccc2ccccc12 5605935 HFHMUKJERVZIOO-UHFFFAOYSA-N 387.464 6.196 30 50 GKEA CCCC[Sn](C#C/C=C\C(C)C)(CCCC)CCCC 1501069288 DNFWGESDONRVML-YGGCHVFLSA-N 383.208 6.590 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CCCC[C@]5(C)[C@H]3CC[C@@]12C 257349466 OJFSRAVBTAGBIM-GMHPLRRZSA-N 386.664 7.629 30 50 GKEA S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1cccc(Cl)c1Cl 6191604 WZBJEXHYFRUCMI-UFWORHAWSA-N 383.691 5.450 30 50 GKEA Cc1ccc2c(c1)N[C@H](c1cccs1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 1216258 UFPYOCJELMMWDZ-MZNJEOGPSA-N 386.520 6.036 30 50 GKEA CCCCCCCC(=O)N[C@H](Nc1ccccc1OC)C(Cl)(Cl)Cl 2054237 CNWCJNMGCCIWMY-INIZCTEOSA-N 395.758 5.280 30 50 GKEA Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)ON=C4CCCCC4)c3n2)cc1 6205342 BNAXAMIBOBOFEE-UHFFFAOYSA-N 398.413 5.119 30 50 GKEA Fc1ccccc1-c1n[nH]c(=S)n1/N=C/c1c2ccccc2cc2ccccc12 6231397 QNPMZGAQKNBQAC-AFUMVMLFSA-N 398.466 5.935 30 50 GKEA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\O)CC[C@]4(C)[C@H]3CC[C@@]21C 34035621 QNTASHOAVRSLMD-FCARAQADSA-N 399.663 7.858 30 50 GKEA investigational CC1(C)OB(c2ccc(Cn3c4ccccc4c4ccccc43)cc2)OC1(C)C 169745729 AKZHQKVQCWCVBW-UHFFFAOYSA-N 383.300 5.142 30 50 GKEA N#Cc1ccccc1-c1cc(-c2ccccc2)c2cc(Br)ccc2n1 253426907 JCTALBYNOCUFHH-UHFFFAOYSA-N 385.264 6.203 30 50 GKEA Cc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1C 710839 VTYDZDABSTWKOO-QGMBQPNBSA-N 383.083 5.285 30 50 GKEA CC(C)(C)c1cc(/C=C\C(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O 4530959 RQCFLZRSZPRZCJ-GHXNOFRVSA-N 381.472 5.792 30 50 GKEA N#C[C@H](CNc1ccc(NC[C@H](C#N)c2cccs2)cc1)c1cccs1 25763234 ZMIQCZRHVKQHDD-IYBDPMFKSA-N 378.526 5.248 30 50 GKEA C=CC(=O)OCCCCCCCCCCCCCCCCCCCCCC 100050580 KHAYCTOSKLIHEP-UHFFFAOYSA-N 380.657 8.538 30 50 GKEA in-vitro OC(=Nc1c[nH]nc1[C@@H]1CCCN(c2ccnc3ccccc23)C1)C1CCCC1 330058556 ZDJRSCSKMOOTBW-QGZVFWFLSA-N 389.503 5.120 30 50 GKEA O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 1577144 PLGPSDNOLCVGSS-UHFFFAOYSA-N 384.478 6.791 30 50 GKEA in-vitro CCCCCCCCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@@H]1C 3121707 YYOCROVHZSOZKJ-REWPJTCUSA-N 378.560 6.716 30 50 GKEA COc1ccc(Nc2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n23)cc1 632306 APMBYWADAOBUJY-UHFFFAOYSA-N 398.510 6.008 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cccs4)c3c2C1 5501457 IGBMIDBSXOVOBX-HJQVIKLGSA-N 384.574 5.740 30 50 GKEA O=C1c2ccccc2N[C@@H](c2ccc(Cl)cc2)N1/N=C/c1ccc(Cl)cc1 5590027 AUCYDBVFGISHQR-FINLKQIMSA-N 396.277 5.594 30 50 GKEA Cc1ccc(/N=C2\NC(=O)/C(=C/c3ccc(OC(C)C)cc3)S2)cc1Cl 15016571 NFFFTVZAXQKVNA-ZDLGFXPLSA-N 386.904 5.327 30 50 GKEA C[C@@H]1CC[C@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1 253534756 XRXKXXULHUCVCA-BKADYCBESA-N 395.631 5.863 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](C#N)CC[C@]4(C)[C@@H]3CC[C@]12C 257348762 IPBLIUKTZDRWCD-VKEYYTQXSA-N 395.675 8.168 30 50 GKEA CCCCCCCCCCCCCCc1c(C(F)(F)F)oc(=O)[nH]c1=O 95696994 ZMWAFQMCTNHBRL-UHFFFAOYSA-N 377.447 5.591 30 50 GKEA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@]12C 257347352 FXRYPRSTXONWAP-QBBWGIDNSA-N 388.592 5.612 30 50 GKEA O=C(/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)c1ccc(Cl)cc1 5672319 RPBMQQPBXRXGPF-RMKNXTFCSA-N 377.654 6.803 30 50 GKEA CCN(CC)CCC[C@@H](C)Nc1c(C#N)c(SC)nc2ccc(Cl)cc12 214080507 ZOGRIYYVIOABOP-CQSZACIVSA-N 390.984 5.404 30 50 GKEA C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccccc3Cl)C[C@@H]12 1857801098 ABPLWVLRVBSYHB-CDLOMRASSA-N 397.002 7.335 30 50 GKEA CSc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)cc1 1069800 PFPGBTVLFUSDBH-JOCHJYFZSA-N 386.520 5.830 30 50 GKEA C=CCc1ccc(OCCCOc2ccccc2Br)c(OC)c1 2991343 ZSOWKKWAFGKHAL-UHFFFAOYSA-N 377.278 5.034 30 50 GKEA Clc1ccccc1/C=N/Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1 4989890 YXJTTXKZKUHDPZ-BUVRLJJBSA-N 385.858 5.305 30 50 GKEA CCCCn1c(SCC#N)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 5050833 VBOJWVNORTZLDI-UHFFFAOYSA-N 393.556 5.084 30 50 GKEA biogenic CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(C)=O 8860479 PWTCCMJTPHCGMS-YRBAHSOBSA-N 398.584 5.491 30 50 GKEA in-vitro CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 257345504 XIWMRKFKSRYSIJ-IECHNTASSA-N 382.632 7.373 30 50 GKEA O=C1C(=Cc2cn(Cc3ccccc3Cl)c3ccccc23)C(=O)c2ccccc21 980609 UMDBUUZHQLXECJ-UHFFFAOYSA-N 397.861 5.806 30 50 GKEA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2c(F)cccc2Cl)cc1 2341183 ZCCZZDMVFOBRAM-SSDVNMTOSA-N 388.899 5.580 30 50 GKEA C=CCc1cccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)c1O 5669442 CCAYAAZFLHHLOL-OEAKJJBVSA-N 392.528 5.221 30 50 GKEA O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1ccc(F)cc1)Nc1ccccc1N2 856562 FOIUGCMBJJWIKV-IQGLISFBSA-N 384.454 5.805 30 50 GKEA C/C(=N\Nc1nc(-c2ccc(C)cc2)nc2ccccc12)c1ccc([N+](=O)[O-])cc1 4989796 UDDJAFNNXRFENZ-WGOQTCKBSA-N 397.438 5.350 30 50 GKEA S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(Cl)cc1Cl 6191603 KJHPIOGPBMJZQM-UFWORHAWSA-N 383.691 5.450 30 50 GKEA CCCCCCCCC#CCCCCCCCC(=O)c1nc2ncccc2o1 34803574 DBMKKVSGBYKSFI-UHFFFAOYSA-N 382.548 6.890 30 50 GKEA in-vivo Cc1ccc(S(=O)(=O)OCCN2c3ccccc3Sc3ccccc32)cc1 45069047 REZHHGWLNIIRAH-UHFFFAOYSA-N 397.521 5.003 30 50 GKEA C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCCC 59044824 FKBQCIRHTDBUKY-UHFFFAOYSA-N 396.680 7.054 30 50 GKEA CCCCCCCOc1ccccc1NC(=O)OCC1(N(C)C)CCCC1 101012317 MUQHZJLYEOBVCL-UHFFFAOYSA-N 376.541 5.459 30 50 GKEA CC1=C(C(=O)OC2CCCC2)[C@@H](c2ccccc2C)C2=C(CC(C)(C)CC2=O)N1 1213369 MEEGYDZEVKBMFF-JOCHJYFZSA-N 393.527 5.085 30 50 GKEA S=C(N/N=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Nc1ccccc1 2566391 CIUSZXHYTKGUKP-OEAKJJBVSA-N 395.915 5.240 30 50 GKEA C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1ccc2nc(Cc3ccccc3F)oc2c1 12596675 LLHDVJKJCFXUAV-VQIMIIECSA-N 390.458 5.293 30 50 GKEA COc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1)C2 883177 USDNQVRLHNGZGC-WXTAPIANSA-N 396.490 5.675 30 50 GKEA O=C(/C(=C/c1ccc(Cl)cc1Cl)n1ccnc1)c1ccc(Cl)cc1 3914190 NHUBNGBTNGRPMH-MFOYZWKCSA-N 377.658 5.724 30 50 GKEA investigational Cc1cc2c(cc1C)N[C@@H](c1c[nH]c3ccccc13)C1=C(CC(C)(C)CC1=O)N2 4167995 JYYPWQUVQAUWPF-DEOSSOPVSA-N 385.511 6.007 30 50 GKEA C[C@H]1CC/C(=C\c2ccc3ccccc3c2)C(=O)/C1=C/c1ccc2ccccc2c1 102265887 QNLVDFIRFSFTSB-VCGWEGALSA-N 388.510 7.459 30 50 GKEA C=CCn1c(S[C@H](C)CCC#N)nc2scc(-c3cccs3)c2c1=O 170605482 DAQPIGFPASTSFF-GFCCVEGCSA-N 387.555 5.157 30 50 GKEA CC1(C)OB(c2ccc3c(c2)c2ccccc2n3Cc2ccccc2)OC1(C)C 169745850 UMWJZMUSYJMTOI-UHFFFAOYSA-N 383.300 5.142 30 50 GKEA CCCCC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(C#N)cc3)cc2)CC1 245189265 IPGHZWGLMSBNAV-XUTJKUGGSA-N 375.512 6.632 30 50 GKEA in-vitro CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1 253500138 XMMKRJBCWGTPOS-XELDHMOPSA-N 386.576 5.866 30 50 GKEA biogenic C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(F)cc1)C2=O 253500778 ZEZJMEPOMUWRBS-ZODQXYEFSA-N 394.530 5.712 30 50 GKEA Cc1ccc(NC(=S)NN=C(/C=C/c2ccccc2)/C=C/c2ccccc2)cc1 2938153 MBTVUCNBFGPEIK-JSAVKQRWSA-N 397.547 6.064 30 50 GKEA C=CCSc1nc2ccccc2n1C(=O)[C@@H]1[C@@H](C=C(Cl)Cl)C1(C)C 12384094 OHEUGNXMCDNXGQ-ABAIWWIYSA-N 381.328 5.546 30 50 GKEA COc1ccc(NC2=C(C(=O)/C=C/c3ccccc3)C(=O)CC(C)(C)C2)cc1 100121675 MDAJROXBKDBRNB-NTEUORMPSA-N 375.468 5.033 30 50 GKEA S=C(N/N=C/c1ccc(-c2ccc(Cl)cc2Cl)o1)Nc1ccccc1 1877930 CKYSQOYORVZBCB-SRZZPIQSSA-N 390.295 5.574 30 50 GKEA O/N=C/c1cc(Br)ccc1OCc1ccc(Cl)cc1Cl 6925733 XWUJKIWEJJFRCN-CNHKJKLMSA-N 375.049 5.143 30 50 GKEA Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cnn1C 118916091 FHBPPNPYHCJYHP-IYAYUISCSA-N 380.576 5.724 30 50 GKEA CCCCCCCCCCCCNS(=O)(=O)c1ccc2ccccc2c1 97977011 ZDAQXRMVTSEIAX-UHFFFAOYSA-N 375.578 6.039 30 50 GKEA N#CC[C@H](CC(=O)Nc1cc(C2CCC2)nn1-c1ccccc1)c1ccccc1 476481328 LLRYHULMOJKADO-HXUWFJFHSA-N 384.483 5.166 30 50 GKEA CCCCCCCCC(=O)N1c2ccccc2[C@H](Nc2ccccc2)C[C@@H]1C 3121709 YYOCROVHZSOZKJ-NZQKXSOJSA-N 378.560 6.716 30 50 GKEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 19536374 WXMVYRLDNCUEAL-NRFANRHFSA-N 399.918 5.184 30 50 GKEA CCCCCC/C=C\CCCCCCCC(=O)OC[C@H]1CC[P@](=O)(O)O1 64859256 IAGUMCXYAAGWJD-QULHZPMSSA-N 388.485 5.761 30 50 GKEA in-vitro CCCCCCCOc1ccccc1NC(=O)OCC1(N(C)C)CCCCC1 101011865 CKXQTUKEYYTWMY-UHFFFAOYSA-N 390.568 5.849 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccccc1/C(CC)=N\O 102313138 FCPVNTWIHXVFBV-LCUIJRPUSA-N 389.624 8.135 30 50 GKEA COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1 826923 BRHVVCKVDHPBLN-RUZDIDTESA-N 383.491 6.158 30 50 GKEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1 861569 BXDZOFTWWWREQO-JOCHJYFZSA-N 397.515 5.068 30 50 GKEA CCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 33861467 TYCUSKFOGZNIBO-UHFFFAOYSA-N 394.552 6.442 30 50 GKEA in-vivo CCCCCCCCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-] 100078745 GOOWMQLOYNJICV-UHFFFAOYSA-N 377.525 6.982 30 50 GKEA CCCCCCCCCCCCCCCCCCOc1ccc([N+](=O)[O-])cc1 100225359 JJZZSCOZPPVDBT-UHFFFAOYSA-N 391.596 8.235 30 50 GKEA in-vitro O=C1CCCC2=C1[C@H](c1ccco1)Nc1cc(C(=O)c3ccccc3)ccc1N2 681778 HTGVFDIRYNLTDJ-QHCPKHFHSA-N 384.435 5.096 30 50 GKEA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccccc3)CC[C@H]12 102311820 CZUYRYFVJAOCAN-QUWHXNAYSA-N 386.535 6.204 30 50 GKEA O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccccc1)n1c(nc3ccccc31)N2 4741583 FUIDCKQORIUWKU-HJPURHCSSA-N 397.503 5.514 30 50 GKEA CCCCCCCCCC(=O)N[C@H](Nc1ccccc1)C(Cl)(Cl)Cl 100498106 AKUFSAACBJSLTM-KRWDZBQOSA-N 393.786 6.052 30 50 GKEA CCCCCCCCCCCCCCCCOc1c(CN)ccc2ccccc12 100815680 KMCIAUILGHHZIC-UHFFFAOYSA-N 397.647 8.159 30 50 GKEA O=C(/C=C/c1cc2ccccc2nc1N1CCCC1)C12CC3CC(CC(C3)C1)C2 170600513 NSAQYNMGKZXSRG-BQYQJAHWSA-N 386.539 5.634 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C 257348742 IIPHPVVRBVBREZ-XOUMLWLCSA-N 384.648 7.453 30 50 GKEA O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1cccc(O)c1)Nc1ccccc1N2 651662 GCPKPCZKYFAWCT-CMJOXMDJSA-N 388.492 5.433 30 50 GKEA CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@@H]1C(=O)O 8400271 VETZLLXJQUEXRH-YADHBBJMSA-N 395.628 6.475 30 50 GKEA CC1(C#N)CCN(C(=O)c2ccc(-c3ccnc4cc(Cl)ccc34)cc2)CC1 426728305 RIKSHDATLGKBLU-UHFFFAOYSA-N 389.886 5.321 30 50 GKEA CC1(C)CC(=O)c2c(nc(S[C@@H]3C=CCCC3)c(C#N)c2-c2ccccc2)C1 755773 WQNNCFMXOLPYQJ-QGZVFWFLSA-N 388.536 5.976 30 50 GKEA COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1 820279 DPKWKMOIEYMTCS-QHCPKHFHSA-N 383.491 6.049 30 50 GKEA biogenic C=CCNc1cc(CSC)nc(SCc2ccc(Cl)c(Cl)c2)n1 4013263 NURFKVOOWCTZIF-UHFFFAOYSA-N 386.373 5.537 30 50 GKEA Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)o1 718058 QPOWVLHAWKZWSG-PEBXRYMYSA-N 376.481 5.629 30 50 GKEA O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccnc1)c1c(ccc3ccccc13)N2 1421743 SLRCJGGZKDHCRA-MHECFPHRSA-N 392.458 5.786 30 50 GKEA C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 13783346 MECHNRXZTMCUDQ-PGZMODHISA-N 396.659 7.641 30 50 GKEA CCCCCCCCCCCCCCCC(=O)OCc1cc(=O)c(O)co1 42765174 SCMIWPGWSPIICN-UHFFFAOYSA-N 380.525 5.870 30 50 GKEA C[C@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 1857795324 XRXKXXULHUCVCA-CXKMYTTHSA-N 395.631 5.863 30 50 GKEA Cc1cc(Cl)cc2c1C(=O)C(=C1Sc3cc(Cl)cc(C)c3C1=O)S2 1857775682 NDDLLTAIKYHPOD-UHFFFAOYSA-N 393.316 6.099 30 50 GKEA C=C(C)c1cccc(C(C)(C)NC(=O)Nc2cc(C)c(C(=O)OCC)s2)c1 1058223 KSUCGLXREDQFBS-UHFFFAOYSA-N 386.517 5.323 30 50 GKEA N#Cc1c(NC(=O)c2sc3cc(Cl)ccc3c2Cl)sc2c1CCC2 2869149 RMLQHOSIGXSULO-UHFFFAOYSA-N 393.320 5.882 30 50 GKEA N#Cc1c(C(F)(F)F)cc(-c2ccc(Cl)cc2)nc1Sc1ccccc1 4052737 FARIEHMQZOFAJC-UHFFFAOYSA-N 390.817 6.444 30 50 GKEA C=CCn1c(-c2ccc(OC)cc2)cs/c1=N\c1cccc(C(F)(F)F)c1 100841064 QYWJMCKQDJPJTB-CLCOLTQESA-N 390.430 5.662 30 50 GKEA CO/N=C(/Cc1ncc(C(F)(F)F)cc1Cl)c1ccc(C(F)(F)F)cc1 263639800 JEVSOHQPAZCNDC-MXAYSNPKSA-N 396.718 5.366 30 50 GKEA Cc1nn(-c2ccccc2)c(C)c1N=C(O)CNc1cc(Cl)cc(F)c1F 328597046 CUFYKUPOVXNSAO-UHFFFAOYSA-N 390.821 5.121 30 50 GKEA COc1c(Cl)cc(Cl)cc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 1131023 COKXDJBKCZFACY-SECBINFHSA-N 395.311 5.312 30 50 GKEA O/C(COc1ccc2ccccc2c1)=N/Cc1nc(-c2ccccc2F)cs1 328594395 HNCBEBLHGZIVKW-UHFFFAOYSA-N 392.455 5.638 30 50 GKEA CN1/C(=C2/[S+]=C(c3ccccc3)C=C2c2ccccc2)C=Cc2ccccc21 334157436 SRIPEGUWLHTACE-SHHOIMCASA-N 378.520 5.762 30 50 GKEA COc1ccc2c(c1)[C@H](C1=C(O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2 101202466 JRVWXXVRFDVNST-HXUWFJFHSA-N 396.483 5.016 30 50 GKEA COc1ccc(Cl)cc1C(=O)Nc1sc(C)c(-c2ccccc2)c1C#N 668979 IXESFCMZPQKZAC-UHFFFAOYSA-N 382.872 5.510 30 50 GKEA O=C1C(=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)C(=O)c2ccccc21 854412 FNXJVTNJDQJRSP-UHFFFAOYSA-N 397.861 5.806 30 50 GKEA COc1ccc(C(=O)/C=C/c2ccc(C)cc2)c(OC(=O)c2cccs2)c1 4279068 WMFMMFSORDSVNQ-FMIVXFBMSA-N 378.449 5.180 30 50 GKEA COc1ccccc1/N=N/C(=N\Nc1ccc([N+](=O)[O-])cc1)c1ccccc1 4566496 JMNOIDKKFFSOIT-JVVTXYFXSA-N 375.388 5.161 30 50 GKEA S=c1[nH]nc(C2CCCCC2)n1/N=C/c1c2ccccc2cc2ccccc12 6231394 TXGKXBYXNQLSSL-BUVRLJJBSA-N 386.524 6.177 30 50 GKEA CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC 8437697 MQIUGAXCHLFZKX-UHFFFAOYSA-N 390.564 6.721 30 50 GKEA biogenic,in-vitro CCC(C)(C)[C@H]1C/C(=C/c2cccc(O)c2)C(=O)/C(=C/c2cccc(O)c2)C1 253390265 HNTYHZPKCWBXFS-ZTNSPIEWSA-N 376.496 5.980 30 50 GKEA CO/N=C1/C=C2CC[C@@H]3[C@@H]4C[C@@H]5CCCC[C@]5(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 253507407 CTVOPPAULYUILQ-KQDFRULSSA-N 397.603 6.327 30 50 GKEA biogenic CCSc1nc(C)c(C(=O)Nc2ccccc2)c(-c2cccs2)c1C#N 3077656 NTCJHUMOUBJSTK-UHFFFAOYSA-N 379.510 5.355 30 50 GKEA CCCCCCCCCCCCC[C@@]1(CCCC(=O)O)OCC(C)(C)N1[O] 100127975 PYDZKXQLRMNQFK-QFIPXVFZSA-N 384.581 6.095 30 50 GKEA Cc1cc(C)c(C#N)c(Sc2ccccc2NC(=O)c2ccc(F)cc2)n1 1389889 XNLIBOVQIUDQTE-UHFFFAOYSA-N 377.444 5.113 30 50 GKEA C(=N/c1ccc2nc(-c3ccccc3)oc2c1)\c1c2ccccc2cc2ccccc12 22018818 AGENIBAZUFQYLT-RDRPBHBLSA-N 398.465 7.552 30 50 GKEA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 118928056 BLUXDDQLXIXNPG-SOXGLOCWSA-N 380.576 5.898 30 50 GKEA Cc1ccc2cc(C(=O)[C@@H](C#N)c3ncc(C(F)(F)F)cc3Cl)ccc2n1 136472307 LIUUPRFBNFOKCG-AWEZNQCLSA-N 389.764 5.101 30 50 GKEA CSc1ccc(C=Nn2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 244795845 RONMMIBOTPNRTD-UHFFFAOYSA-N 395.340 5.145 30 50 GKEA Cc1ccc(Cl)cc1/N=C/c1ccc(/C=N/c2cc(Cl)ccc2C)cc1 2162016 RGZJKAWVLJWUBF-BKHCZYBLSA-N 381.306 7.111 30 50 GKEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1 2896289 ZIOTUEDNRBXNQW-NRFANRHFSA-N 399.506 5.163 30 50 GKEA O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3C(=O)O)o2)Sc2ccccc21 4503634 PXJOYEWQYQOGBC-ZDLGFXPLSA-N 382.824 5.628 30 50 GKEA COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccc3ccccc3c21 5049971 IEQNQPUYIFTLSM-DEOSSOPVSA-N 383.491 6.049 30 50 GKEA COc1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cc1 253500708 LJUDTXPEYPVAHO-MSJDTKTISA-N 392.583 6.690 30 50 GKEA biogenic N#Cc1c2ccc(Oc3ncc(C(F)(F)F)cc3Cl)cc2n2ccccc12 1403767 QBCCRWROVVZMOE-UHFFFAOYSA-N 387.748 5.824 30 50 GKEA CCN(CC)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1 1860614 IHUGPVCLVYKUTF-MHZLTWQESA-N 396.534 6.359 30 50 GKEA COc1ccc2c(c1)[C@@H](C1=C(O)CC(C)(C)CC1=O)C1=C(CC(C)(C)CC1=O)O2 98065414 JRVWXXVRFDVNST-FQEVSTJZSA-N 396.483 5.016 30 50 GKEA N#CC(CCSc1ccc(C(F)(F)F)nn1)(c1ccccc1)c1ccccc1 434649696 CBESJRDTCCUEJE-UHFFFAOYSA-N 399.441 5.487 30 50 GKEA Cc1ccc(C)c(-c2csc(NC(=O)c3cccc([N+](=O)[O-])c3)c2C#N)c1 1056666 BGYNPULFBUVRAT-UHFFFAOYSA-N 377.425 5.064 30 50 GKEA FC(F)(F)c1cc(Br)ccc1OC(C(F)(F)F)C(F)(F)F 169725696 JPNSGAOYTGMRBC-UHFFFAOYSA-N 391.027 5.340 30 50 GKEA CC(C)CCC(=O)O[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253499851 PPYHLSBUTAPNGT-SMSBTCCDSA-N 386.576 5.866 30 50 GKEA biogenic N#C[C@@H](c1c(Cl)cccc1Cl)[C@@H](CC(=O)c1ccccc1)c1ccccc1 624461 GJUKEXQFCDFTSI-RBUKOAKNSA-N 394.301 6.657 30 50 GKEA Cc1cc(C)c(C#N)c(Oc2cccc(NC(=O)c3ccc(Cl)cc3)c2)n1 1079406 HAWKIGJFWUVEQD-UHFFFAOYSA-N 377.831 5.268 30 50 GKEA O=C1/C(=C2/Sc3ccc4ccccc4c3C2=O)Sc2ccc3ccccc3c21 5518490 RNJIWICOCATEFH-VHXPQNKSSA-N 396.492 6.482 30 50 GKEA Cc1ccc(C(=O)Oc2ccc(C(=O)/C=C\c3cccc4ccccc34)cc2)cc1 8733347 DZGKFEVBKXCYAW-SDXDJHTJSA-N 392.454 6.264 30 50 GKEA CCCCCCCCCCOc1ccc(C(=O)Nc2cccc(C(C)=O)c2)cc1 100165635 VQNVZRBOQARDPL-UHFFFAOYSA-N 395.543 6.661 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(F)cc1)C2=O 245319095 ZEZJMEPOMUWRBS-HIHCUNAASA-N 394.530 5.712 30 50 GKEA CCCCCCCCC[C@@H](CC(=O)CCc1ccc(O)c(OC)c1)OCC 584908952 IIMWZRCCMNNCLQ-NRFANRHFSA-N 378.553 5.838 30 50 GKEA biogenic,in-vitro C=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccnc1 2391482 NCYNIQUYPFFMFE-UHFFFAOYSA-N 377.300 5.125 30 50 GKEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1 9015205 QLOSMHAJKRAPBX-HXUWFJFHSA-N 389.838 5.123 30 50 GKEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)SC1=S 12343702 NSEMICSSQWZYLN-OQLLNIDSSA-N 396.320 5.641 30 50 GKEA COc1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cc1 118916191 LJUDTXPEYPVAHO-AYMFZYFGSA-N 392.583 6.690 30 50 GKEA biogenic C=CCn1c(S[C@@H](C)CCC#N)nc2scc(-c3cccs3)c2c1=O 170605481 DAQPIGFPASTSFF-LBPRGKRZSA-N 387.555 5.157 30 50 GKEA C=C1[C@@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)[C@H](O)CC[C@]43C)(C2)[C@@H]1OC(=O)/C(C)=C/C 257347146 VONUYFLABDZCHJ-HDFLMLBUSA-N 386.576 5.434 30 50 GKEA CCn1cc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c(C)n1 1857524653 RVYRVPOBLIJZMR-PWGIOHQESA-N 394.603 6.207 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)n1nnc2ccccc21 103001523 MPLLRBGOCZQYGZ-UHFFFAOYSA-N 385.596 7.333 30 50 GKEA C=C1C[C@]2(C)[C@H](OC(C)=O)CC[C@@H]2[C@@H]2CC[C@H]3C[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]12 257347968 ACOZANUSWBYJDV-GUPJUSNISA-N 388.548 5.059 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 1857741750 XKGJSFZJELCKIZ-FHACMEHPSA-N 394.607 5.936 30 50 GKEA Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2F)C3)cc1 672637 NELUQOAPNAPINQ-HFJWLAOPSA-N 398.481 6.114 30 50 GKEA Cc1ccc2c(c1)N[C@@H](c1ccc(F)cc1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 1215403 VDSJTYGXADMSLC-BCHFMIIMSA-N 398.481 6.114 30 50 GKEA CCCCCCCCCCCOC(=O)c1cccc2c1-c1ccccc1C2=O 2060581 HMIOFVCDQBQGIF-UHFFFAOYSA-N 378.512 6.586 30 50 GKEA CCCCCCCC(=O)N[C@H](Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 3122773 ORJJPDCYCQAUET-KRWDZBQOSA-N 393.786 5.888 30 50 GKEA C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)Nc1cccc2ccccc12 5388763 KYSGFKSNDXKGER-UHFFFAOYSA-N 384.439 5.110 30 50 GKEA CSc1ccc(N/C=C2/Nc3ccc(Br)c(Cl)c3C2=O)cc1 100381186 CLBFXBWOULRSHI-MDWZMJQESA-N 395.709 5.386 30 50 GKEA CC1=C2CC[C@@H]3[C@H]4CC[C@@H]([C@@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 257350244 VWIGOBCYZDKRDK-WAWHZWAWSA-N 398.675 7.987 30 50 GKEA Oc1ccc(Br)cc1/C=N/N=C1c2ccccc2-c2ccccc21 1710167 YUAUIPHIWKOMRY-WSDLNYQXSA-N 377.241 5.007 30 50 GKEA N#Cc1c(NC(=O)c2sc3cc(F)ccc3c2Cl)sc2c1CCCC2 2901783 TZRCVWILSYVMLP-UHFFFAOYSA-N 390.892 5.758 30 50 GKEA Oc1ccc(O)c(-c2csc(NN=C(c3ccccc3)c3ccccc3)n2)c1 4811753 VVZCRFNANSENBM-UHFFFAOYSA-N 387.464 5.086 30 50 GKEA Fc1c(F)c(F)c(N/N=C/c2c3ccccc3cc3ccccc23)c(F)c1F 4948461 PVVDIZHZPSUJNQ-YPXUMCKCSA-N 386.323 6.135 30 50 GKEA CC1(C)CC(=O)C([C@H](/C=C/c2ccccc2)C2=C(O)CC(C)(C)CC2=O)C(=O)C1 100098438 IHCRPHVAXDYTQR-DVQDXYAYSA-N 394.511 5.092 30 50 GKEA C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C 169311949 MECHNRXZTMCUDQ-OMTOCASOSA-N 396.659 7.641 30 50 GKEA biogenic,in-vitro O/C(=N\c1ccc(Cl)c(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1 2176595 FDAMOLRHQGZQGQ-UHFFFAOYSA-N 389.804 6.779 30 50 GKEA N#Cc1c(NC(=O)c2ccccc2Cl)oc(-c2ccccc2)c1-c1ccccc1 3612404 FEIOZXHYLPDUJZ-UHFFFAOYSA-N 398.849 6.391 30 50 GKEA CCCCCCCCCCCCCCCCN(C)C(=S)c1ccccc1 101015801 SXLFKAAZTNMUSK-UHFFFAOYSA-N 375.666 7.775 30 50 GKEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(O)ccc5[C@H]4CC[C@@]3(C)C2=O)c(C)n1 253370725 VFYSTCQWVDOPQD-ITJCBAEGSA-N 390.527 5.036 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1)C2=O 257359005 XVNNBSPKVRWTLT-XXHSLGDFSA-N 378.556 5.653 30 50 GKEA Cc1cc2c(cc1C)N[C@@H](c1cc(F)ccc1F)C1=C(CC(C)(C)CC1=O)N2 709649 KFMBBZVSPQVZTI-QFIPXVFZSA-N 382.454 5.804 30 50 GKEA COc1cc2c(c(OC)c1)[C@@H](c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2 4794664 LOOBXMJSRWCHEY-FQEVSTJZSA-N 381.447 5.044 30 50 GKEA Oc1c(Br)cc(Br)cc1/C=N/c1ccccc1Cl 100454384 QUDHORHEMHURQB-REZTVBANSA-N 389.474 5.321 30 50 GKEA N#Cc1nc(-c2ccco2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCCC1 1775975761 FOHPVBMNBQAMLC-GOSISDBHSA-N 396.878 5.099 30 50 GKEA C=CCc1ccccc1OCc1nnc(NC(=O)Nc2ccc(C)c(C)c2)s1 1179252 HANUJNXXQFBSPR-UHFFFAOYSA-N 394.500 5.106 30 50 GKEA CN1/C(=C\C=N\N=C2c3ccccc3-c3ccccc32)C(C)(C)c2ccccc21 6179417 DQLVHVUHTFALSL-VTRIOTMOSA-N 377.491 5.802 30 50 GKEA CN(C)c1ccc(/C=N/N=C(/Nc2ccccc2)c2ccc3ccccc3n2)cc1 6393195 DRUNSDQZZMOASP-NLRVBDNBSA-N 393.494 5.194 30 50 GKEA C/C(=N\Nc1nc(-c2ccccc2)nc(C)c1C)c1ccc(Br)cc1 4947164 JJNLRXDAMCYDGF-BUVRLJJBSA-N 395.304 5.359 30 50 GKEA C=CCn1c(SCc2cccc(OC)c2)nnc1-c1csc2c1CCCC2 17081366 HJPNNDXSINNMEZ-UHFFFAOYSA-N 397.569 5.372 30 50 GKEA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc1 253617049 LJUDTXPEYPVAHO-OIMSOVFISA-N 392.583 6.690 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CCCC[C@]4(C)[C@@H]3CC[C@]12C 254878924 FMYMXBRJEWJNNX-QCKHCQTFSA-N 384.648 7.597 30 50 GKEA C=CCSc1nnc2c(n1)O[C@@H](c1ccc(C(C)C)cc1)Nc1ccccc1-2 2874094 DQICJEMFWMUULZ-FQEVSTJZSA-N 390.512 5.443 30 50 GKEA C=CCc1ccc(OCCCOc2cccc(Br)c2)c(OC)c1 2991207 KSNXUUICCPZMDZ-UHFFFAOYSA-N 377.278 5.034 30 50 GKEA C=CCSC1=N/C(=C\c2ccc(OCc3ccccc3)c(OC)c2)C(=O)S1 3002044 IPRXEWBLPPRLNC-ATVHPVEESA-N 397.521 5.164 30 50 GKEA O=C1/C(=C/c2ccccc2)S[C@@H]2c3ccccc3C(=O)N2Cc2sccc21 4108858 YOALXIDWTXMNLX-OFFMQOAPSA-N 389.501 5.373 30 50 GKEA CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCc1ccccc1 4675096 QEKYMQGEFWXAAF-UHFFFAOYSA-N 382.511 6.012 30 50 GKEA CCCCCCCCCCCCCC(=O)Nc1ccc(CP(=O)(O)O)cc1 64857890 OUXAHVRWFHOKHY-UHFFFAOYSA-N 397.496 6.004 30 50 GKEA in-vitro CCCCCCCCCCCCCCCCCCCCCC(=O)CC(=O)O 64625087 LTCWTQLFMAJHBA-UHFFFAOYSA-N 382.629 7.852 30 50 GKEA in-vitro CCCCCCCCCCCCCCCCOc1cccc(NC(C)=O)c1 101016499 LZKJDMSVIVWTBU-UHFFFAOYSA-N 375.597 7.505 30 50 GKEA N#Cc1c(-c2ccc(F)cc2)ccnc1Sc1c(Cl)cccc1Cl 4054066 LLTGBRHPXMURJU-UHFFFAOYSA-N 375.255 6.217 30 50 GKEA O=C(NCCc1ccccc1)c1c(/N=C\c2ccccc2)sc2c1CCCC2 4727602 HIADRAPBDHOMGG-ONUIUJJFSA-N 388.536 5.350 30 50 GKEA Cc1n[nH]c(=S)n1/N=C/c1ccccc1OCc1ccc(Cl)cc1Cl 6056456 CMFDCNUOBRNPHW-AWQFTUOYSA-N 393.299 5.017 30 50 GKEA CCCCCCCCC/C(=N\O)c1ccc(OCCCCCCCC)cc1O 100166363 UKRASVYZKQFYMZ-WJTDDFOZSA-N 391.596 7.451 30 50 GKEA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857525424 LWLNXMRZXSNPHH-OVQDSXDQSA-N 380.576 5.898 30 50 GKEA CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CO[P@](=O)(O)O1 40164575 WLYRJURLXSFXRK-GOSISDBHSA-N 392.473 5.527 30 50 GKEA endogenous,in-man CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1c(F)cccc1Cl 170615323 LINPVMFQWOMQFI-IERDGZPVSA-N 386.850 5.107 30 50 GKEA CC(C)c1ccc(Oc2ccc(CNc3oc(-c4ccco4)nc3C#N)cc2)cc1 2050025107 UEPVRFUUGGVOIO-UHFFFAOYSA-N 399.450 6.334 30 50 GKEA CCC/C(=N\OCC)C1=C(N2CCCC2)C[C@H](C[C@H](C)SCC)CC1=O 5243652 WKXDDPNDHKTISM-DELRXGLRSA-N 380.598 5.040 30 50 GKEA CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccccc1 101017357 WZXYXXWJPMLRGG-UHFFFAOYSA-N 382.610 6.873 30 50 GKEA Clc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1Cl 19773325 WPNYFRYAGLBHFJ-MFKUBSTISA-N 398.337 5.298 30 50 GKEA N#CCc1ccc(Nc2nc(Nc3cc(C4CCC4)[nH]n3)c3ccccc3n2)cc1 197971330 CIPDJGMLNCYWIC-UHFFFAOYSA-N 395.470 5.174 30 50 GKEA CC1(C)/C(=C/C=Nc2ccccc2)N(CCCCCC(=O)O)c2ccccc21 334159459 ZAZBSXXWBGDYDV-QCLFHLGLSA-N 376.500 5.716 30 50 GKEA CCOc1c(OC)cccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 1428692 QCPDUQHPYMRXQM-QFIPXVFZSA-N 392.499 5.316 30 50 GKEA C=CCc1ccc(OCCOCCSc2ccc(Cl)cc2)c(OC)c1 2991045 URYXNDPHIISVAF-UHFFFAOYSA-N 378.921 5.265 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1OC 100858215 YBSNREBDSRWHJB-UHFFFAOYSA-N 392.580 7.254 30 50 GKEA CC[C@@H](C)Oc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 4629398 BAGZFKRJSDUEGI-GYCJOSAFSA-N 390.527 6.086 30 50 GKEA O=C(O/N=C/c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1)c1ccccc1 3016039 ATMAUTKGCPGWCK-LPYMAVHISA-N 396.786 5.231 30 50 GKEA Cc1ccccc1C(=O)Oc1ccc(F)cc1C(=O)/C=C/c1ccccc1F 4834095 LXLJAQDTYWRSDG-ZRDIBKRKSA-N 378.374 5.389 30 50 GKEA Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1ccc(F)c(Cl)c1 631700 YQHVKMOMQHWQOV-UHFFFAOYSA-N 379.818 5.349 30 50 GKEA N#Cc1c(-c2ccccc2F)cc(C(F)(F)F)nc1SCc1cccs1 652209 PLKYJQIATBZCFI-UHFFFAOYSA-N 394.418 6.132 30 50 GKEA CC(C)(C)c1ccc(-c2n[nH]c(=S)n2/N=C/c2cccc3ccccc23)cc1 4926023 HVTXOXFCZZXFEY-BUVRLJJBSA-N 386.524 5.941 30 50 GKEA Cc1c(C#N)c2c3ccccc3ccn2c1C(=O)c1ccc(Br)cc1 1096645 CNKAQMVKYNHIQR-UHFFFAOYSA-N 389.252 5.266 30 50 GKEA CCCCCCCC(=O)Oc1c(-c2ccc(OC)cc2)oc2ccccc2c1=O 2534541 APXABDIAUQXESB-UHFFFAOYSA-N 394.467 5.735 30 50 GKEA C=C(C)Cn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CCCCC3 2892011 JBPTZFNIGGDFSC-UHFFFAOYSA-N 396.581 5.595 30 50 GKEA N#C[C@H](c1ccccc1)c1ccc2c(C(F)(F)F)cc(C(F)(F)F)nc2n1 3133307 SKRWCLXPEBYLAL-GFCCVEGCSA-N 381.279 5.323 30 50 GKEA FC(F)(F)c1cc(C(F)(F)F)c2ccc(N/N=C/c3ccccc3)nc2n1 4052695 RYZSCNXGVLAKSA-PGGKNCGUSA-N 384.283 5.113 30 50 GKEA Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@H]1CCCO1 1049279 PBPPASXCOPJRQG-VQIMIIECSA-N 389.282 5.075 30 50 GKEA O=C(/C=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccc(Br)cc1 4525785 BGGLJVFXLGXRQN-PKNBQFBNSA-N 398.212 5.513 30 50 GKEA aggregator COc1ccc(C(=O)/C=C/c2ccc(OC)c(COc3ccc(F)cc3)c2)cc1 5030420 FKPUZYHXERXYHX-QLKAYGNNSA-N 392.426 5.318 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1coc2ccccc2c1=O 18143735 WTHWBKYQSVIVNY-JOCHJYFZSA-N 386.451 5.015 30 50 GKEA biogenic C(=Nc1ccc(N=Nc2ccccc2)cc1)c1c2ccccc2cc2ccccc12 254509331 FEHMVYCMCCHJNH-UHFFFAOYSA-N 385.470 8.159 30 50 GKEA COc1c(Cl)cc(Cl)cc1C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 1131022 COKXDJBKCZFACY-VIFPVBQESA-N 395.311 5.312 30 50 GKEA CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1 38158624 FWLORMQUOWCQPO-UHFFFAOYSA-N 388.704 8.525 30 50 GKEA in-vitro CCCCCCCCCCCCNC(=O)C(=O)NCCc1ccc(Cl)cc1 100307973 CMJWGHFNAUQHSY-UHFFFAOYSA-N 394.987 5.036 30 50 GKEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1ccc(C(C)C)cc1 170618127 FXFLVKQKRZNLQA-QPPBQGQZSA-N 392.495 5.138 30 50 GKEA Cc1c(/C=C2/C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cnn1C 1857524656 FHBPPNPYHCJYHP-IJZNIMCMSA-N 380.576 5.724 30 50 GKEA CC(C)[C@@H](Oc1ccc(Br)cc1)c1noc(-c2ccc(C#N)cc2)n1 1875331271 BLNCMEFVLNNNCS-QGZVFWFLSA-N 398.260 5.147 30 50 GKEA O=C1C[C@H](c2cccs2)CC2=C1[C@@H]1c3ccccc3C(=O)N1c1ccccc1N2 1408926 UGOMBOCOCASTDK-FATZIPQQSA-N 398.487 5.276 30 50 GKEA C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc(Cl)cc1 35653410 OSASBFDMAKHNOR-LSHDLFTRSA-N 396.730 6.606 30 50 GKEA COc1c(Cl)cc(C(=O)Nc2sc3c(c2C#N)CC[C@@H](C)C3)cc1Cl 1268443 KUSGFMZHQMIVJT-SECBINFHSA-N 395.311 5.312 30 50 GKEA CCCCCCCC(=O)N[C@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl 3147773 DARAKBGXSWAPOM-INIZCTEOSA-N 379.759 5.580 30 50 GKEA C=CCSc1nnc2c(n1)O[C@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2 4477230 CZLXTNLRRWOGRY-DAMWEWLOSA-N 388.496 5.051 30 50 GKEA CCCCCCCCCCCCCCCC(=O)Nc1cccc2ccccc12 100966068 KWNHOYIQYBWUBW-UHFFFAOYSA-N 381.604 8.260 30 50 GKEA C=CCC(=O)OCCCCCCCCCCCOc1ccc(C(=O)O)cc1 4060397 LVSAFBJUBJGXSQ-UHFFFAOYSA-N 376.493 5.394 30 50 GKEA C=C(C)C(=O)Oc1ccc(/N=N/c2ccc(/N=N/c3ccccc3)cc2)cc1C 101147723 NLSOMFRHHRRNDW-JQRDNDPDSA-N 384.439 7.307 30 50 GKEA Cc1coc(-c2cc(N=C(O)[C@H]3CCO[C@@H]3c3cnn(C(C)C)c3)ccc2C)n1 328618020 DHBMJITUGOLJFW-AZUAARDMSA-N 394.475 5.102 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccccc1[N+](=O)[O-] 1022976 QYIAPRQSCIVHLK-XMMPIXPASA-N 398.462 6.058 30 50 GKEA O=C(C[n+]1ccc(CCSc2ccccc2)cc1)C12CC3CC(CC(C3)C1)C2 4947725 ASFZBPVACKFTOL-UHFFFAOYSA-N 392.588 5.094 30 50 GKEA COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccncc2)c1 4973557 MFAWMWGIMDIRIC-AVRWGWEMSA-N 397.478 5.070 30 50 GKEA O=C1CCCC2=C1[C@H](c1cc([N+](=O)[O-])ccc1O)Nc1ccc3ccccc3c12 36026131 YWSSQURAEFXLIQ-QHCPKHFHSA-N 386.407 5.127 30 50 GKEA COC(=O)CSc1nc(-c2ccccc2)cc(-c2ccc(Cl)cc2)c1C#N 1916319 LCQGGUTWNRRKCG-UHFFFAOYSA-N 394.883 5.206 30 50 GKEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(Cl)cccc2Cl)c1 5900762 YTVAFFSOCOEKMK-KEBDBYFISA-N 393.299 5.195 30 50 GKEA CSc1ccc(/C=C2/C[C@H](C)C/C(=C\c3ccc(SC)cc3)C2=O)cc1 252337689 CJIQSXULDKLRPC-GUADBCJISA-N 380.578 6.596 30 50 GKEA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)n1 253534518 ILNJYEIJHGACFY-LLMOIDGBSA-N 380.576 5.898 30 50 GKEA CC1(C)CC(=O)C(=CNc2ccc(Oc3ccc4ccccc4c3)cc2)C(=O)C1 2549798 SYRNNTIIRPYQAQ-UHFFFAOYSA-N 385.463 5.886 30 50 GKEA Cc1ccc(/C(N)=N/OC(=O)N2c3ccccc3Sc3ccccc32)cc1 4819864 LMGYGBZEKDERAB-UHFFFAOYSA-N 375.453 5.055 30 50 GKEA Cc1cccc(NC(=O)[C@]2(C#N)[C@@H](c3ccccc3)[C@]2(C)C(=O)c2ccccc2)c1 243885805 ACLHWTNOKIPEGY-DFCKQENNSA-N 394.474 5.130 30 50 GKEA CSc1ccc(/C=C2/C[C@@H](C)C/C(=C\c3ccc(SC)cc3)C2=O)cc1 252337687 CJIQSXULDKLRPC-BGVDWQIYSA-N 380.578 6.596 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@@]12C 257349549 OWYXOXZSAKVGHJ-VRPDPZBYSA-N 396.659 7.619 30 50 GKEA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C/C(=C\c1ccc(F)cc1)C2=O 390834880 LNBARPMJVKUEEH-KAJLVOKLSA-N 376.471 5.650 30 50 GKEA CCCOc1ccc(C(=O)/C(=C/c2ccccc2)c2nc3ccccc3o2)cc1 4834209 TWNQVGVZQCPDPK-FXBPSFAMSA-N 383.447 6.040 30 50 GKEA C=CCN1C(=O)/C(=C\c2ccc(-c3cc(Cl)cc(Cl)c3)o2)SC1=S 13785877 LALIEXGVNFNIII-OQLLNIDSSA-N 396.320 5.641 30 50 GKEA CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 18244454 FRSIOXJBNHSXLL-OAQYLSRUSA-N 378.472 5.079 30 50 GKEA CN(/N=C\c1ccc(F)cc1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 32691021 YSSVFUHECLDWAU-ONUIUJJFSA-N 382.442 5.420 30 50 GKEA Cc1cccn2c(=O)c(/C=N/c3ccccc3)c(Nc3cccc(Cl)c3)nc12 1469978 WGRNDRDFHYJIMJ-ZVHZXABRSA-N 388.858 5.151 30 50 GKEA Cn1nc(-c2ccccc2)c([C@@H](O)C#Cc2ccccc2)c1Sc1ccccc1 3049327 ODZXJAJAOFFFNZ-QFIPXVFZSA-N 396.515 5.323 30 50 GKEA C/C(=C/N1CCCCC1)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257356598 JEMSVASVIKMHRV-BCWRPGPHSA-N 395.631 6.524 30 50 GKEA Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)o2)cc1 4199741 CRIDWQJLQWLKSC-IQGLISFBSA-N 384.479 5.876 30 50 GKEA Cc1c(CCC(C)C)c(Nc2ccc(F)cc2)n2c(nc3ccccc32)c1C#N 4674126 CTCJPVGDRPOQGL-UHFFFAOYSA-N 386.474 6.139 30 50 GKEA Cc1sc(NC(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)c(C#N)c1-c1ccccc1 6824910 ACLLOECYHICEAT-QZTJIDSGSA-N 392.911 5.991 30 50 GKEA CCCCCCCCCCCCS(=O)CCCCCCCCCCCC 100012281 PZKDFFVFMXTDIP-UHFFFAOYSA-N 386.730 8.577 30 50 GKEA in-vitro Cc1c2c(cc3c(-c4ccccc4)cc(=O)oc13)/C(=N/O)CC1(CCCCC1)O2 827602365 CLEAUZMMTCSSLN-LKUDQCMESA-N 389.451 5.432 30 50 GKEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccccc1Cl 9013463 CRMNGQHIUWXOQU-HXUWFJFHSA-N 397.902 5.499 30 50 GKEA O=C1C2=C(Nc3ccccc3S[C@@H]2c2ccc(Cl)cc2)c2ccccc21 3684450 TUYBNLOGQYRUGG-JOCHJYFZSA-N 375.880 6.207 30 50 GKEA Cc1ccc(C#N)c(NCc2cccnc2Oc2cccc(C(F)(F)F)c2)n1 67755770 ULJUVLJETCPTQB-UHFFFAOYSA-N 384.361 5.080 30 50 GKEA C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccccc1)C2=O 253500731 PORULZDRKHXBSZ-PADWLXJPSA-N 376.540 5.573 30 50 GKEA O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1ccc2ccccc2c1 6238231 UWJPXZITDSNXQJ-UHFFFAOYSA-N 375.451 5.225 30 50 GKEA Cc1cc(C)cc(/N=C/c2cc(Br)cc(Br)c2O)c1 86040695 NFDYHGGWOCNUOT-QGMBQPNBSA-N 383.083 5.285 30 50 GKEA C[C@@H]1CCCN(c2oc(-c3ccc(COc4ccccc4Cl)o3)nc2C#N)C1 1775964812 FCBXCANFYMTDGF-CQSZACIVSA-N 397.862 5.275 30 50 GKEA CC(=O)[C@]12CC(C)=C(C)C[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C 118913463 DWXXDCFQXAHBDL-UYVWDJBWSA-N 394.599 6.450 30 50 GKEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1Cl 1169186 HZBMEEXRWZJSOW-QFIPXVFZSA-N 380.875 5.257 30 50 GKEA C(/C=N/c1ccc(Oc2ccccc2)cc1)=N\c1ccc(Oc2ccccc2)cc1 3091572 DOPJOAIYBMMONE-MKYUKRCKSA-N 392.458 7.376 30 50 GKEA C/C(=N\Nc1cc(C)nc(-c2ccccc2)n1)c1ccc(Br)cc1 4947400 PJXNANSWABIPKV-OEAKJJBVSA-N 381.277 5.051 30 50 GKEA ClC1=C(/C=N/N=C/C2=C(Cl)c3ccccc3CC2)CCc2ccccc21 43761455 LJAAQPTYEOZBFW-BKHCZYBLSA-N 381.306 6.236 30 50 GKEA C=CCN1C(=O)/C(=C\c2cc(/N=N\c3ccccc3)ccc2O)SC1=S 100483438 RAHKICODFUWOPE-MSYUKONTSA-N 381.482 5.195 30 50 GKEA CCCC[Sn](/C=C1\CC[C@@H](C)C1=O)(CCCC)CCCC 169836985 UQQNDSNHSMSVKH-CZNRRTBNSA-N 399.207 6.300 30 50 GKEA CCCCc1ccc(Nc2c(CC)c(C)c(C#N)c3nc4ccccc4n23)cc1 4675131 ATOLTBVGBPRNOK-UHFFFAOYSA-N 382.511 6.316 30 50 GKEA Sc1nnc(-c2ccccc2Cl)n1/N=C/c1ccc(Cl)cc1Cl 6192638 IAHBOPSLHALGII-UFWORHAWSA-N 383.691 5.076 30 50 GKEA Clc1cccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1 32691005 QKVLDHSRNKXIRW-XYGWBWBKSA-N 384.870 5.910 30 50 GKEA c1ccc(N/N=C(C(=N/Nc2ccccc2)/c2ccccc2)\c2ccccc2)cc1 100730576 ZYBRJAQAIDDAIV-XDHTVYJESA-N 390.490 6.019 30 50 GKEA COc1ccc(N/C(=C\C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)cc1 100788855 NFSASKGMHRCVQK-KQWNVCNZSA-N 385.463 5.374 30 50 GKEA CCCCCCCCCCCCn1ccc(=NCn2nnc3ccccc32)cc1 408526112 MVMLHTATKOVVPJ-UHFFFAOYSA-N 393.579 5.712 30 50 GKEA C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1C)CCCC3 1180367 GOQZCBLHIWCTDC-UHFFFAOYSA-N 382.554 5.303 30 50 GKEA C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCCCCC 101012086 BAHHVHFRUMKVNO-UHFFFAOYSA-O 381.669 6.236 30 50 GKEA CC(=O)[C@]12CC(C)=C(C)C[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253505574 DWXXDCFQXAHBDL-WROMGITCSA-N 394.599 6.450 30 50 GKEA CCc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 631018 NLALFYFKSFKNJL-ZBLYBZFDSA-N 394.518 6.229 30 50 GKEA CCCCCCCCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccc(C)cc12 2284641 CZYMPHOGNGOIKL-UHFFFAOYSA-N 389.539 7.036 30 50 GKEA Cc1ccccc1-c1n[nH]c(=S)n1/N=C/c1cccc(Oc2ccccc2)c1 6208398 XTJAWOMHKNYXBH-HZHRSRAPSA-N 386.480 5.591 30 50 GKEA O=C(C[n+]1ccc(-c2ccc(-c3ccccc3)cc2)nc1)c1ccc(Cl)cc1 6864593 XIKYCBGOSAXNPK-UHFFFAOYSA-N 385.874 5.239 30 50 GKEA CCCCCCCCCCCCCCCCC(=O)Nc1ccc(OCC)cc1 101019747 SVPWOMYIMXYUPM-UHFFFAOYSA-N 389.624 7.895 30 50 GKEA C=CCc1ccc(OCCOCCOc2c(Cl)cccc2Cl)c(OC)c1 2985598 IYILXESHVIBSQB-UHFFFAOYSA-N 397.298 5.205 30 50 GKEA N#C[C@@H](C(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 5715508 IHHKPRYLKAUDQK-CQSZACIVSA-N 395.673 5.242 30 50 GKEA COc1ccc(C(C2=C(O)CC(C)(C)CC2=O)C2=C(O)CC(C)(C)CC2=O)cc1 725588 QIORAPJUUWJOOV-UHFFFAOYSA-N 398.499 5.181 30 50 GKEA O=C1C[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 4913970 YXUCIVWFSUIMOF-RYUDHWBXSA-N 392.307 5.059 30 50 GKEA CC(C)c1ccc([C@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 12348183 NDFSHBDIIVSQGX-NRFANRHFSA-N 399.494 5.266 30 50 GKEA N#Cc1cc(NC(=O)c2ccc(Cl)c(Cl)c2)ccc1Sc1ccccc1 3104491 GCSQBYDXAJUVOC-UHFFFAOYSA-N 399.302 6.269 30 50 GKEA CCCCCCCCCCCCC/C=C\C(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C 32790468 SOYNLLDADLOGAM-OGLOHFSISA-O 398.608 5.336 30 50 GKEA C=C[C@@]1(C)C[C@H](Sc2ccccc2)O[C@@H]([C@@]2(C)C3=C(CCC3=O)CC[C@@H]2C)C1 71786321 BZZIHBDJKCVSRV-LQNAPZDISA-N 396.596 6.572 30 50 GKEA N/C(=N\OC(=O)Nc1ccc(Cl)cc1)c1cccc(Oc2ccccc2)c1 4566768 VLHHIYDUZWSHGO-UHFFFAOYSA-N 381.819 5.001 30 50 GKEA CCCCCCCCCCNC(=O)C(=O)Nc1nc(-c2ccccc2)cs1 97950537 UPIZUQZBENTURE-UHFFFAOYSA-N 387.549 5.006 30 50 GKEA CC(/C=C1/SC=C(c2ccccc2)N1c1ccccc1)=Nc1ccc(C)cc1 820386113 WYESEEZURFRDML-DYQMDALTSA-N 382.532 7.181 30 50 GKEA N#Cc1cccc(CSc2nnc(CCc3ccccc3)n2-c2ccccc2)c1 1159448 UQFNPBJADAERRP-UHFFFAOYSA-N 396.519 5.216 30 50 GKEA Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccncc2)cc1 4281039 PLLUJKZTUUWJBV-CLOONOSVSA-N 381.479 5.370 30 50 GKEA Cc1cc2c(cc1C)N[C@@H](c1cccc(Cl)c1)C1=C(CC(C)(C)CC1=O)N2 4759517 UHXWIQLTTKLPLV-QFIPXVFZSA-N 380.919 6.179 30 50 GKEA Cc1ccc(C(C)C)c(OCC/N=C(/S)Nc2cccc3ccccc23)c1 13482183 FYHJDLFXYHVCBK-UHFFFAOYSA-N 378.541 6.048 30 50 GKEA CCn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1 118915861 RVYRVPOBLIJZMR-HZSKKDISSA-N 394.603 6.207 30 50 GKEA CCn1ncc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C 118915867 HLNMGFKCMXUKSU-HZSKKDISSA-N 394.603 6.207 30 50 GKEA COc1ccc2c(c1)O/C(=C\c1ccc(COc3c(C)cccc3Cl)o1)C2=O 4744791 NTMGWJOYXRSQMU-JAIQZWGSSA-N 396.826 5.445 30 50 GKEA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccccc3)CC[C@@H]12 19834132 CZUYRYFVJAOCAN-QVJHRNDBSA-N 386.535 6.204 30 50 GKEA S=C(N/N=C/c1c2ccccc2cc2ccccc12)Nc1cccc(Cl)c1 2552737 MGLGWXRHJMTNMP-ZVHZXABRSA-N 389.911 5.967 30 50 GKEA Cc1ccc2c(c1)-c1c(ss/c1=[S+]\CC(=O)c1ccccc1)C(C)(C)N2 3880367 XXCBFTIHNQYFTP-UHFFFAOYSA-N 398.598 5.943 30 50 GKEA O=C(/C=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1)c1ccc(Cl)cc1 4725150 ZCMQHEKKCAKAEB-RMKNXTFCSA-N 388.206 6.058 30 50 GKEA CCSC1=N/C(=C\c2ccc(-c3ccc(Br)cc3)o2)C(=O)S1 4755222 QLYXJVKKIMYAFM-LCYFTJDESA-N 394.315 5.433 30 50 GKEA O=C(C1=C(O)C(=O)N(c2cccc(Cl)c2)[C@H]1c1ccccc1)c1ccccc1 9015466 ZSELYWTVVTWEEM-FQEVSTJZSA-N 389.838 5.123 30 50 GKEA O=C1C[C@@H](c2ccccc2)CC2=C1[C@@H](c1ccc(F)cc1)Nc1ccccc1N2 856561 FOIUGCMBJJWIKV-AVRWGWEMSA-N 384.454 5.805 30 50 GKEA C=C(Br)Cn1c(COc2ccc3ccccc3c2)nc2ccccc21 1201925 ZNAGTRXFEJWWMO-UHFFFAOYSA-N 393.284 5.677 30 50 GKEA CC[C@H]1CCc2c(sc(NC(=O)[C@H](CC)Oc3ccc(C)c(C)c3)c2C#N)C1 2777424 VNQFRPVAIGQNOF-JXFKEZNVSA-N 396.556 5.548 30 50 GKEA Cc1cc(N/C=C/C(=O)c2ccc(Cl)cc2Cl)ccc1Br 2902460 VNWPPQTWURTOSZ-VOTSOKGWSA-N 385.088 5.873 30 50 GKEA CCCCCCCCCCCCN(CCCS(=O)(=O)O)c1cccc(C)c1 101016969 UOBLFWMODQHETO-UHFFFAOYSA-N 397.625 6.000 30 50 GKEA C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1)C2=O 118915189 PORULZDRKHXBSZ-KNOGVBPMSA-N 376.540 5.573 30 50 GKEA C=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccn1 2335312 GLYLSMFREFUGCD-UHFFFAOYSA-N 377.300 5.125 30 50 GKEA CCCCCCCCCc1ccc(-c2ccc(Br)cc2O)nc1 2921614 QQHJFDUAOLCTLM-UHFFFAOYSA-N 376.338 6.510 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccc(NC(C)=O)cc1 100858430 FGXYFSWMXFPKBA-UHFFFAOYSA-N 375.597 7.505 30 50 GKEA CC(O)=Nc1ccc(CC/N=C(/O)[C@@H]2C[C@]23CCOc2ccc(Cl)cc23)cc1 328606645 SHBJQBLXXXITMO-UGKGYDQZSA-N 398.890 5.187 30 50 GKEA N#Cc1c(NC(=O)c2cccc(F)c2)oc(-c2ccccc2)c1-c1ccccc1 1077832 CLDHIPKSFUVRIR-UHFFFAOYSA-N 382.394 5.877 30 50 GKEA Cc1cc2c(cc1C)N[C@@H](c1ccc(N(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 1392494 LFGXZBMLHOHGOR-DEOSSOPVSA-N 389.543 5.591 30 50 GKEA Cc1ccc(CSc2nsc(SCc3ccc(C)cc3)c2C#N)cc1 4474056 TURJESZNVYDVJQ-UHFFFAOYSA-N 382.579 6.216 30 50 GKEA CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCN(CC)CC 4674561 OJSSQQBZKAXPJX-UHFFFAOYSA-N 391.563 5.154 30 50 GKEA COc1ccc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)c2ccccc12 5023004 CCGUOBAKHAHWNG-XDHOZWIPSA-N 394.883 5.393 30 50 GKEA O=[N+]([O-])c1cc(Br)cc(/C=N/c2cccc(Cl)c2Cl)c1O 6219825 RBLOYYGYCWXPSI-UBKPWBPPSA-N 390.020 5.120 30 50 GKEA CCCCCCCCCCCCCCCCCCNC(=O)N1CCC(C)CC1 100971036 DGWRGSWHXJNMPL-UHFFFAOYSA-N 394.688 7.689 30 50 GKEA COc1ccc(COc2cccc(OC)c2C(=O)C=C(SC)SC)cc1 117678333 BXRUQSDKXVQGKN-UHFFFAOYSA-N 390.526 5.033 30 50 GKEA in-vitro O=C(/C=C/c1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccccc1F 1219355 QIZMSIZOKPIPBG-TVXVBNPNSA-N 399.421 5.008 30 50 GKEA CCc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 5050177 FQQFNOPYKHRRHS-ISLYRVAYSA-N 378.475 5.998 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccccc4O)c3c2C1 5501447 BAQCYDWMHVDNNU-HURLIOHXSA-N 394.544 5.384 30 50 GKEA CCCCCCCCCCCCCCCCNC(=S)Nc1ccccc1 100061152 AGGCPIHYQNXMTR-UHFFFAOYSA-N 376.654 7.454 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@@H]3CC[C@@]12C 257345427 AKTPAJMBVLOPJG-ZDSURQAJSA-N 386.664 7.485 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccc(C(=O)OCC)cc1 81146231 SBDHLOUYLJFYNQ-UHFFFAOYSA-N 390.608 7.723 30 50 GKEA O=C1/C(=C\Nc2ccccc2Cl)Nc2ccc(Br)c(Cl)c21 100523000 UFRXQWFZLWIJKQ-KPKJPENVSA-N 384.060 5.318 30 50 GKEA CCCCCCCCCCCC[N+](C)(C)CC(=O)OC/C=C/c1ccccc1 102311419 CRBQYAGSNOERKZ-LVZFUZTISA-N 388.616 6.240 30 50 GKEA CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(N)cc1 100815748 INIAVPSZLCNJQT-UHFFFAOYSA-N 396.641 6.028 30 50 GKEA C(=Nc1ccccc1)C1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1 254399403 SXVUZNJHWGLXJY-HHHXNRCGSA-N 387.482 7.025 30 50 GKEA CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1 4828844 ACHQSCXUTGMTDT-AWNIVKPZSA-N 379.506 5.618 30 50 GKEA O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)c1ccc2ccccc2c1 334162592 BMUKLIAONSWQOY-CXUHLZMHSA-N 398.889 6.968 30 50 GKEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(C)o2)cc1 4199740 CRIDWQJLQWLKSC-AVRWGWEMSA-N 384.479 5.876 30 50 GKEA CCN(CC)c1cccc(/N=C/c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c1 225439803 PLNHOEYVOVGDNF-YZSQISJMSA-N 380.576 6.584 30 50 GKEA COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3[C@H]3O[C@H]3[C@@]12C 257347353 FXRYPRSTXONWAP-TZLALNBOSA-N 388.592 5.612 30 50 GKEA N#Cc1ccc([C@@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1 409415703 ZDEKBECACQXAHN-FQEVSTJZSA-N 395.437 5.174 30 50 GKEA CSc1cccc(NC(=O)c2ccccc2Sc2ccccc2C#N)c1 1127617 OBUKYWQXAAVFBF-UHFFFAOYSA-N 376.506 5.684 30 50 GKEA CCCCCCCC(=O)N[C@@H](Nc1cccc(C)c1)C(Cl)(Cl)Cl 3147796 IYMOVDTXQMMZRX-MRXNPFEDSA-N 379.759 5.580 30 50 GKEA Cc1ccc(/C=C2\S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)cc1 23634368 SNBMECLSJNBGEI-JTUXUYRKSA-N 398.531 5.668 30 50 GKEA COC(=O)c1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1 828709 OVTMPSWIMRNODU-DEOSSOPVSA-N 383.447 5.300 30 50 GKEA CCCCCCCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O 2908133 YRAHRQBKRWPCDP-UHFFFAOYSA-N 380.576 6.943 30 50 GKEA C=CCSc1nc2c(c(=O)n1CC=C)C1(CCCCC1)Cc1ccccc1-2 2922624 DARSXULVYWIRGV-UHFFFAOYSA-N 378.541 5.132 30 50 GKEA biogenic CCCC(=O)C1=C(Nc2ccccc2OC)C[C@@H](C[C@@H](C)SCC)CC1=O 104423999 HIXRKZZWRLVSQM-HZPDHXFCSA-N 389.561 5.241 30 50 GKEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253534527 KVDDTNQRMJYZPQ-OWRCIOINSA-N 380.576 5.724 30 50 GKEA COc1ccc(C2=C(Nc3ccc(Cl)cc3)c3ccccc3C2=O)cc1OC 2543514 XOUMSPDUSLBQSK-UHFFFAOYSA-N 391.854 5.534 30 50 GKEA CCOc1cc(/C=C2\N=C(SCC)SC2=O)ccc1OCc1ccccc1 3000433 GNSORQIXIOLDDK-ATVHPVEESA-N 399.537 5.388 30 50 GKEA CC(=O)O[C@H]1CC[C@@]2(C)C(=C(C)C[C@H]3[C@@H]4CC(C)=C(C(C)=O)[C@@]4(C)CC[C@@H]32)C1 5191724 BIVQNVIAAXENRN-JNUSALFOSA-N 384.560 5.786 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@@]3(C)CCCC[C@@H]3C[C@H]3O[C@@]132 257349911 SLVVDBKKWZJQDM-QGNGVVCDSA-N 398.675 7.651 30 50 GKEA COc1ccc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 1954959 LNYWYXCRFDZGRN-WPWMEQJKSA-N 378.431 6.244 30 50 GKEA N#C[C@@H](c1cccc2ccccc12)[C@@H](CC(=O)c1ccccc1)c1ccccc1 4546444 OVKHUJADPIAQQQ-UIOOFZCWSA-N 375.471 6.504 30 50 GKEA O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1ccccc1)n1c(nc3ccccc31)N2 4741584 FUIDCKQORIUWKU-WAIKUNEKSA-N 397.503 5.514 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3C=CC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257356974 LJNASASDNLCNOS-SCYVEFEQSA-N 394.643 7.395 30 50 GKEA Nc1ccc(/C(=N\N=C(/c2ccccc2)c2ccc(N)cc2)c2ccccc2)cc1 2029448 KUZMMZJVOVUSFZ-ZUSIYWPSSA-N 390.490 5.141 30 50 GKEA CC(/C=N/n1c(S)nnc1-c1ccc(Cl)cc1Cl)=C\c1ccco1 4680221 HXEUGDRRCDQWDP-CNBQOGPHSA-N 379.272 5.071 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccccc1[N+](=O)[O-] 5068855 OEELTETXDWEANT-HSZRJFAPSA-N 398.462 5.949 30 50 GKEA CCCCCCCC[n+]1ccc(-c2cc[n+](CCCCCCCC)cc2)cc1 84669972 XJBZQYZBUDQHEW-UHFFFAOYSA-N 382.636 6.650 30 50 GKEA in-vitro CCCCc1cc(F)c(C#Cc2ccc(-c3ccc(CCC)cc3)cc2)c(F)c1 150017772 WWQPDLZPZRAPNE-UHFFFAOYSA-N 388.501 7.327 30 50 GKEA CCc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 727623 ZKJMJMWCICMWET-UHFFFAOYSA-N 378.512 5.649 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 245240240 NYOXRYYXRWJDKP-OEQJRUGISA-N 384.648 7.597 30 50 GKEA Cc1cc(C(=O)/C=C\c2ccc(COc3ccc(Cl)c(Cl)c3)o2)n(C)n1 6527845 YEMJJADWQSXEDW-VURMDHGXSA-N 391.254 5.103 30 50 GKEA CC(C)(C)c1ccc(Oc2ccc(-c3nc(N)c(C#N)c(C#N)c3C#N)cc2)cc1 20405759 KOVDFXATUGIHEA-UHFFFAOYSA-N 393.450 5.036 30 50 GKEA N#Cc1c(-c2ccc(Cl)cc2)cc(-c2cccs2)nc1SCC1CCC1 1857781927 IPTHIBJTANFGEM-UHFFFAOYSA-N 396.968 6.894 30 50 GKEA CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1 1227222 RVKPKNXATRTURO-UHFFFAOYSA-N 384.903 5.740 30 50 GKEA COc1ccc2ccccc2c1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 4757852 GYEXNDKGUFNXPL-VWLOTQADSA-N 398.506 6.070 30 50 GKEA COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccnc2)c1 4973587 QDEHNHMNTGVEFI-BVZFJXPGSA-N 397.478 5.070 30 50 GKEA CC(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)Cc3ccccc3)cc2)cc1 5189539 DGFAUENQOOELLF-LICLKQGHSA-N 384.475 5.854 30 50 GKEA Cc1ccc(OC(=O)c2ccc(F)cc2)c(/C=C2\Sc3ccccc3C2=O)c1 13766195 FJXRCBPVFQKHGW-BKUYFWCQSA-N 390.435 5.683 30 50 GKEA CCCCCCCCCCCCCCCC[C@@H](C(=O)OCC)[n+]1ccccc1 100690159 XLJYUWRFIMLXMB-DEOSSOPVSA-N 390.632 6.950 30 50 GKEA CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 257347488 JBSSIYVUAQDIMG-ATBZAQTHSA-N 394.643 7.539 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]21C 257356580 JBSSIYVUAQDIMG-PMVRHLPCSA-N 394.643 7.539 30 50 GKEA CCOC(OCC)c1ccc(/C=C/C(=O)c2ccc(Br)cc2)cc1 5474575 WCXYSVFDQJVARV-VGOFMYFVSA-N 389.289 5.417 30 50 GKEA N#C[C@H](c1ccc(Cl)cc1Cl)[C@@H](CC(=O)c1ccccc1)c1ccccc1 624514 XSJFRQQBUYAFHC-LEWJYISDSA-N 394.301 6.657 30 50 GKEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccnc1 4973547 OKTWOJXQQNOQNT-GKVSMKOHSA-N 397.478 5.070 30 50 GKEA Cc1ccc2c(c1)N[C@H](c1ccc(C)o1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 5091660 CFLBRKUCPQYQPK-AVRWGWEMSA-N 384.479 5.876 30 50 GKEA N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1cccnc1 803841 YZRWPNLHZZTVNC-UHFFFAOYSA-N 377.416 5.388 30 50 GKEA aggregator N#Cc1nc(COc2ccc(Cl)cc2Cl)oc1NCCc1ccccc1 1050034 TYMNLYOVHWNXKG-UHFFFAOYSA-N 388.254 5.087 30 50 GKEA C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 4474460 QYSXJUFSXHHAJI-YRZJJWOYSA-N 384.648 7.619 30 50 GKEA endogenous,fda Ic1ccc([S+](c2ccccc2)c2ccccc2)cc1 5018314 KXZPXLJMPAZPLV-UHFFFAOYSA-N 389.281 5.387 30 50 GKEA COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1COc1ccc(Cl)cc1 5102252 DNIKWZOSEWZOCF-SWGQDTFXSA-N 394.854 5.529 30 50 GKEA CCCCCCCCCCCCCCCC(=O)Nc1cccc([N+](=O)[O-])c1 100442412 UIZIOTNMVKWJMT-UHFFFAOYSA-N 376.541 7.015 30 50 GKEA C[C@]1(c2ccccc2)C/C(=C/c2cncs2)C(=O)/C(=C/c2cncs2)C1 245575245 HPJGEXVGRSDPLK-LQXWTCERSA-N 378.522 5.387 30 50 GKEA C=CCSc1nnc(CCc2ccc(OC(C)C)cc2)n1-c1ccccc1 4810272 GTRCKNFKTSZKRG-UHFFFAOYSA-N 379.529 5.118 30 50 GKEA COc1ccc([C@H]2N(c3ccccc3)OC(=O)N2c2cccc(Cl)c2)cc1 3656316 CGCWZZAIYVUROI-HXUWFJFHSA-N 380.831 5.426 30 50 GKEA C=CCn1c(-c2ccc(C(C)C)cc2)cs/c1=N\c1ccc2c(c1)OCCO2 4528727 PGYVJKXPWWGZNI-VHXPQNKSSA-N 392.524 5.530 30 50 GKEA CCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 100045171 CFXCGWWYIDZIMU-UHFFFAOYSA-N 390.608 6.824 30 50 GKEA in-vitro Clc1cccc(Cl)c1/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19833228 BBXCKZDKXPXHFJ-MFKUBSTISA-N 398.337 5.298 30 50 GKEA C=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccccc1O 2858862 SBKYUXUWQQTSRP-UHFFFAOYSA-N 392.311 5.436 30 50 GKEA C=CCn1c(-c2ccc(Br)cc2)cs/c1=N\c1ccc(C)cc1 100297019 BMHAAUBGOJEXFJ-VZCXRCSSSA-N 385.330 5.706 30 50 GKEA CC(=O)[C@@H]1[C@@H](c2ccccc2F)C(=C(/C)O)/C(=N/c2ccc(C)cc2)C[C@]1(C)O 245325250 DIANDPRMUBIILF-XVVPCVCOSA-N 395.474 5.182 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@]4(C)[C@@H]3CC[C@]12C 257348739 IIPHPVVRBVBREZ-DPQNAFKWSA-N 384.648 7.453 30 50 GKEA COc1nc(-c2ccccc2Br)cc(-c2ccc(C)cc2)c1C#N 624325 ZTMKARXTTUYSAC-UHFFFAOYSA-N 379.257 5.367 30 50 GKEA Cn1c2ccc(C#Cc3ccccc3)cc2c2cc(C#Cc3ccccc3)ccc21 2870807 BYBWUCDLPXGZIF-UHFFFAOYSA-N 381.478 6.131 30 50 GKEA O=C(Oc1ccc(F)cc1C(=O)/C=C/c1ccccc1Cl)c1cccs1 4279012 DVVDTQUTTJZZJG-VQHVLOKHSA-N 386.831 5.656 30 50 GKEA C=CCc1cccc(C(C)C)c1NC(=O)c1ccc(COc2ccc(F)cc2)o1 170608949 ICPSEXWMPCXGOQ-UHFFFAOYSA-N 393.458 6.102 30 50 GKEA N#C[C@@H](c1c(Cl)cccc1Cl)[C@H](CC(=O)c1ccccc1)c1ccccc1 624459 GJUKEXQFCDFTSI-RTBURBONSA-N 394.301 6.657 30 50 GKEA CCCCCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@@H](C)Nc2ccccc21 1816097 ZELOQKDGCNYPGU-HYBUGGRVSA-N 378.560 6.716 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1/CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 1857525441 XKGJSFZJELCKIZ-KBQWSJQHSA-N 394.607 5.936 30 50 GKEA Cc1ccccc1[C@](C#N)(CCCN1CCN(Cc2ccccc2)CC1)C(C)C 22862077 BRHRMMVVOGSIJY-SANMLTNESA-N 389.587 5.010 30 50 GKEA N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3ccccc3c2[nH]1 29136213 BVFLHOOKHPFDCT-UHFFFAOYSA-N 378.822 5.933 30 50 GKEA in-vitro C=CCc1ccc(OCCOCCOc2cccc3ccccc23)c(OC)c1 2983846 VPELWWRLYGPDEG-UHFFFAOYSA-N 378.468 5.051 30 50 GKEA COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(C)ccc3[nH]c2=O)cc1 4032158 OJMCCNQNCSCAJV-RVDMUPIBSA-N 395.458 5.408 30 50 GKEA in-vitro O=C(/C=C/c1c2ccccc2cc2ccccc12)c1cccc(Br)c1 4277061 OOYGRLHZCLKWNG-OUKQBFOZSA-N 387.276 6.652 30 50 GKEA CCCc1cc(Nc2ccc(N(CC)CC)cc2)n2c(nc3ccccc32)c1C#N 16945806 KFARGXIXVBQTDQ-UHFFFAOYSA-N 397.526 5.901 30 50 GKEA CCCCCCCCCCCCCCCCCCNC(=O)CCCC(=O)O 100813050 QZYHVBASCBRHCZ-UHFFFAOYSA-N 383.617 6.619 30 50 GKEA C/C(=C\N1CCCCC1)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257356601 JEMSVASVIKMHRV-LJWZOROPSA-N 395.631 6.524 30 50 GKEA COc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1 820282 DPKWKMOIEYMTCS-HSZRJFAPSA-N 383.491 6.049 30 50 GKEA biogenic Clc1ccc(N2CCN(/N=C/c3c4ccccc4cc4ccccc34)CC2)cc1 5572507 AXNCNOYVDRYBPE-OVVQPSECSA-N 399.925 5.803 30 50 GKEA C[Si](C)(C)Cc1ccc(C(=O)/C=C\c2c3ccccc3cc3ccccc23)cc1 169806482 UPYPHMYSCHOVPD-MSUUIHNZSA-N 394.590 7.309 30 50 GKEA CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2OC)C[C@@H]1c1ccc(C(C)C)cc1 170618126 FXFLVKQKRZNLQA-ZJSXRUAMSA-N 392.495 5.138 30 50 GKEA C=C1C[C@]2(C)[C@H](OC(C)=O)CC[C@@H]2[C@@H]2CC[C@H]3C[C@H](OC(C)=O)CC[C@]3(C)[C@H]12 257347970 ACOZANUSWBYJDV-OZMBGUAZSA-N 388.548 5.059 30 50 GKEA COc1cccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)c1 623276 PWAFNLBCSVUWHK-UHFFFAOYSA-N 380.484 5.095 30 50 GKEA Cc1cc2c(cc1C)N[C@@H](c1c(F)cccc1Cl)C1=C(CC(C)(C)CC1=O)N2 4406262 YTJHHAYQGFRZDT-QFIPXVFZSA-N 398.909 6.318 30 50 GKEA Cc1ccc2[nH]c(=O)c(C(=O)/C=C/c3ccccc3Cl)c(-c3ccccc3)c2c1 4891387 VXRVGZFZSCZDNC-WYMLVPIESA-N 399.877 6.053 30 50 GKEA C(=N\Nc1ncnc2sc3c(c12)CCCC3)\c1ccc(-c2ccccc2)cc1 32609439 PKKMVFQKVGMGIE-WGARJPEWSA-N 384.508 5.683 30 50 GKEA C[C@@H](NC(=O)c1ccccc1/N=C/c1c(O)ccc2ccccc12)c1ccccc1 100001949 UXJFDYIHRJGPFS-OVKKOYPGSA-N 394.474 5.787 30 50 GKEA in-vivo C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4C[C@@]5(C)C[C@H]4CC(C)(C)C5)[C@H]3C[C@@H]12 252695172 VXTVLBRGOQKEPU-PAPZRDAFSA-N 385.592 5.201 30 50 GKEA biogenic O/C(C[C@@H]1CCOc2ccccc21)=N/[C@H]1CCCc2cn(C3CCCC3)nc21 329508187 LYICTHXQGUZOAP-JXFKEZNVSA-N 379.504 5.289 30 50 GKEA C=CCSc1nc2sc3c(c2c(=O)n1C1CCCCC1)CC(C)(C)OC3 2314950 IKHIHRCFPDVXJA-UHFFFAOYSA-N 390.574 5.093 30 50 GKEA Cc1ccccc1Sc1ccc(NC(=O)c2ccccc2Cl)cc1C#N 3104523 UNWYSYNERCFMIY-UHFFFAOYSA-N 378.884 5.924 30 50 GKEA C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1cccc2ccccc12 25782145 HBXSSTCLTDYULX-SGWCAAJKSA-N 393.534 5.535 30 50 GKEA FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 64624386 LGUZHRODIJCVOC-UHFFFAOYSA-N 388.045 5.288 30 50 GKEA in-vitro O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc(-n2cccc2)cc1 164222726 MZGUUFFYGGWLSX-LICLKQGHSA-N 379.459 5.952 30 50 GKEA CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 1848443678 OWYXOXZSAKVGHJ-SIWAMGCUSA-N 396.659 7.619 30 50 GKEA Sc1nnc(-c2ccccc2Cl)n1/N=C/c1ccc(-c2ccccc2)cc1 6196178 NVCPOGQGNIKLSN-OEAKJJBVSA-N 390.899 5.436 30 50 GKEA CC[C@@H]1C/C(=C/c2ccc(SC)cc2)C(=O)/C(=C/c2ccc(SC)cc2)C1 251560725 ILFHXODWIJSRCM-RTZVLPBPSA-N 394.605 6.987 30 50 GKEA Cc1ccc(N(C)C)cc1/N=C(\O)CCCOc1ccc(Cl)cc1Cl 2893098 VENVQKDFFQIFJN-UHFFFAOYSA-N 381.303 5.815 30 50 GKEA O=C(/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1)c1cccs1 4184700 KKELUGZUYULYMJ-QPJJXVBHSA-N 382.790 6.576 30 50 GKEA CCCCCCCCCCCCCCC/C=C\C[C@](O)(C(=O)O)C(F)(F)F 78506453 QWOSBRRKXXTQJA-DHQBXBPASA-N 394.518 6.792 30 50 GKEA O=C1CCCC2=C1[C@@H](c1ccc(C(F)(F)F)cc1)C1=C(N2)c2ccccc2C1=O 100155780 SGRSGNWYTFGGSC-GOSISDBHSA-N 395.380 5.007 30 50 GKEA O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccc(O)c1)Nc1ccccc1N2 651664 GCPKPCZKYFAWCT-IQMFZBJNSA-N 388.492 5.433 30 50 GKEA O=C(Nc1ccccc1SC(F)(F)C(F)(F)C(F)(F)F)c1cccnc1 2679945 XCNYAAYLKJHEOM-UHFFFAOYSA-N 398.303 5.216 30 50 GKEA CCCCCCCCC(=O)N1c2ccccc2[C@@H](Nc2ccccc2)C[C@H]1C 3121706 YYOCROVHZSOZKJ-OFNKIYASSA-N 378.560 6.716 30 50 GKEA C=CCNc1nc(SCc2ccccc2Cl)nc(-c2ccccc2)c1C#N 4042148 CCQWNSYGPMUYNO-UHFFFAOYSA-N 392.915 5.559 30 50 GKEA COc1ccc(/C=C2/CC(C(C)(C)C)C/C(=C/c3ccc(OC)cc3)C2=O)cc1 5187176 GTIPXSAFWBZYKD-SIBCGJTDSA-N 390.523 6.196 30 50 GKEA Cc1cc2c(cc1C)N[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 18324832 SKLVBYAAVLSDGU-QFIPXVFZSA-N 391.471 5.434 30 50 GKEA Cc1ccc(COc2ccc(/C=N/c3ccc(C(=O)O)cc3)cc2)c(Cl)c1 334160422 DMSWLDPCCGQVBR-ZMOGYAJESA-N 379.843 5.676 30 50 GKEA N#Cc1ccc(-c2ccc(Cl)cc2)n(Cc2c(Cl)cccc2Cl)c1=O 3125707 QAGSOARKUYDPGG-UHFFFAOYSA-N 389.669 5.395 30 50 GKEA CC(C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 4973580 YZUCEXWLNOYQOY-HSZRJFAPSA-N 376.500 5.696 30 50 GKEA CCOC(=O)[C@@H]1C(=O)C=C(/C=C/c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 5061736 YXFSTVHDFBILBL-SUEBBETASA-N 380.871 5.216 30 50 GKEA aggregator C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@@H](C)/C=C/[C@@H](C)C(C)C 169368073 MECHNRXZTMCUDQ-HIOBYJOGSA-N 396.659 7.641 30 50 GKEA COc1cc(N=C(O)[C@H]2CC23CCCC3)ccc1N=C(O)[C@H]1CC12CCCC2 329231823 KWHOZVOMCKANCN-IAGOWNOFSA-N 382.504 6.032 30 50 GKEA O=C1C=Cc2ccccc2/C1=C/N=NC(O)=C1C=CN(Cc2ccccc2)C=C1 334157709 VHWLJEBJRQDLOB-JUQJSGDGSA-N 381.435 5.388 30 50 GKEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(N(CC)CC)cc1 4160104 VDAHEJORFUQFPV-UHFFFAOYSA-N 397.526 5.820 30 50 GKEA Clc1ccc(-c2csc(NN=C3c4ccccc4-c4ccccc43)n2)cc1 4652660 GEDRQJGBDIHCHF-UHFFFAOYSA-N 387.895 6.308 30 50 GKEA Cc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 5595801 QVYLNTRNTNXHGH-JOCHJYFZSA-N 383.447 5.086 30 50 GKEA CCCCCCCCCCCCCCCCOC(=O)c1ccc(Cl)c(N)c1 100006878 WZPMUDCUMKEHSE-UHFFFAOYSA-N 396.015 7.560 30 50 GKEA in-vitro C=CCc1cccc(C(C)C)c1NC(=O)Cc1coc(-c2ccc(Cl)cc2)n1 170608948 XTYVHBWTCNUMSP-UHFFFAOYSA-N 394.902 6.028 30 50 GKEA O=C(C[n+]1cccc2ccc3cccnc3c21)c1ccc(-c2ccccc2)cc1 4542214 HEKXTYOJUZRRPO-UHFFFAOYSA-N 375.451 5.225 30 50 GKEA CC1=C(C(=O)OC2CCCCC2)[C@@H](c2cccc(Cl)c2)C2=C(CCCC2=O)N1 19536371 WXMVYRLDNCUEAL-OAQYLSRUSA-N 399.918 5.184 30 50 GKEA CCCCCCCCOc1cc(C#N)c(C#N)cc1OCCCCCCCC 100088980 SSVVHLRGCJLWCP-UHFFFAOYSA-N 384.564 6.909 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1cccc(Cl)c1 2306334 XOWCCZFXZDVWJI-XMMPIXPASA-N 387.910 6.803 30 50 GKEA O=C1c2cc(C#Cc3ccccc3)ccc2-c2ccc(C#Cc3ccccc3)cc21 3152340 PYGALTDAXAQRCP-UHFFFAOYSA-N 380.446 5.698 30 50 GKEA O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)Oc2c(Cl)ccc(Cl)c21 299738218 KIJSBTLGYZQAKP-WZUFQYTHSA-N 376.022 5.622 30 50 GKEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl 2055459 GBBVONKEWZWGEI-FQEVSTJZSA-N 387.907 5.041 30 50 GKEA C=CCCC(=O)N(Cc1cccc(OCCc2cccs2)c1)C1CCCC1 12182021 TXBVZLKIPPEAGO-UHFFFAOYSA-N 383.557 5.607 30 50 GKEA C=C1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 254294451 OMXMJJANSZPKPZ-PWDBZUGKSA-N 384.692 8.664 30 50 GKEA CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C/C=Nc1ccccc1 254656053 CPRQVGSGJMQBAJ-FRDZJSBXSA-N 382.532 6.825 30 50 GKEA CC1=C2CC[C@H]3[C@@H](CC[C@]4(C)[C@H]([C@@H](C)CCCC(C)C)CC[C@H]34)[C@@]2(C)CCC1=O 257350243 VWIGOBCYZDKRDK-NFFOHTDPSA-N 398.675 7.987 30 50 GKEA COc1ccc([C@H]2Nc3cc(C)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC 709585 NOCGDTJPBHDNOL-HSZRJFAPSA-N 392.499 5.234 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CCCC[C@]4(C)[C@@H]3CC[C@@]12C 254878923 FMYMXBRJEWJNNX-CXGZUFBCSA-N 384.648 7.597 30 50 GKEA CC(C)[C@H](OC(=O)C(c1ccccc1)c1ccccc1)C(O)=Nc1ccccc1 328590551 GQXGIBXYUAYROT-QHCPKHFHSA-N 387.479 5.675 30 50 GKEA O=C1C(=Cc2ccc(-c3ccc(Br)cc3)o2)C(=O)c2ccccc21 1231210 JYJDXNYISUIMEM-UHFFFAOYSA-N 379.209 5.172 30 50 GKEA CCCC[Sn](C#Cc1ccccc1)(CCCC)CCCC 169876267 PYMPTRMDPJYTDF-UHFFFAOYSA-N 391.187 6.426 30 50 GKEA Cc1ccc2c(c1)N[C@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 674185 QLGXYOQYBOCYLS-OAQYLSRUSA-N 377.444 5.125 30 50 GKEA C=C(Br)Cn1c(COc2cccc3ccccc23)nc2ccccc21 710236 PNNFLNQXEYUODN-UHFFFAOYSA-N 393.284 5.677 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)OC 85913235 MSVLAXSCPVNLFM-XMMPIXPASA-N 398.672 7.732 30 50 GKEA biogenic C[C@H](C(=O)Nc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1 100013360 HQSSEGBEYORUBY-CICSQNLLSA-N 394.474 6.038 30 50 GKEA in-vitro CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]12C 257349081 LJNASASDNLCNOS-XMMLIVEMSA-N 394.643 7.395 30 50 GKEA N#Cc1nc(C2CCCCC2)oc1NC[C@@H](c1ccccc1)N1CCCCC1 1775978037 ZKWQDLDRRPEYSV-NRFANRHFSA-N 378.520 5.233 30 50 GKEA CN(C)c1ccc(C(=C2C=CC(=O)c3ccccc32)c2ccc(N(C)C)cc2)cc1 4773381 GYBZKCCRWKWSDN-UHFFFAOYSA-N 394.518 5.530 30 50 GKEA O=C1c2ccccc2N[C@H](c2ccc(Cl)cc2)N1/N=C/c1ccc(Cl)cc1 5590035 AUCYDBVFGISHQR-AFEQLLIESA-N 396.277 5.594 30 50 GKEA C/C(=C\C(=O)c1ccc(Cl)cc1)Nc1ccc(Br)c(Cl)c1 16136459 WBYWEGQCFFXPJP-CSKARUKUSA-N 385.088 5.955 30 50 GKEA CC(C)=N/N=C1/c2ccccc2C(=O)[C@@H]1C(=O)C(c1ccccc1)c1ccccc1 100220714 AGSDZTBXEYDVJT-YHMQUTQNSA-N 394.474 5.085 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257346680 GWOSBUGZGFVDDS-LDGUJILYSA-N 398.631 6.776 30 50 GKEA Cc1cccc(/C(N)=N/OC(=O)N2c3ccccc3Sc3ccccc32)c1 4675803 SBYRWVNUDAYZTF-UHFFFAOYSA-N 375.453 5.055 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccccc1Br 4810538 VRLXWTNMPNMVDQ-FQEVSTJZSA-N 397.316 5.671 30 50 GKEA O=C(Nc1ccc(Cl)c(Cl)c1)O/N=C\c1ccc(Br)cc1 5005527 YLYITGWRLIOZEY-LSCVHKIXSA-N 388.048 5.339 30 50 GKEA CC1(C)CC(=O)C([C@H](Sc2ccccc2)c2ccc3ccccc3c2)=C(O)C1 101082276 MLTYRMPEBQBVSF-XMMPIXPASA-N 388.532 6.874 30 50 GKEA CC(O)=Nc1cccc(N=C(O)[C@@H]2C[C@]23CCOc2cc(C)c(C)cc23)c1C 328602343 BEJKOZCKQSDACL-MBSDFSHPSA-N 378.472 5.548 30 50 GKEA S=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc(OCc2ccccc2)cc1 2232039 CEGHOOAUAWVFGV-HZHRSRAPSA-N 386.480 5.069 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1[C@H]2c1ccc([N+](=O)[O-])cc1 143315750 AFAUJOVZUDGAKM-JOCHJYFZSA-N 399.446 5.916 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@@H]5O[C@@H]5CC[C@]4(C)[C@@H]3CC[C@]12C 257356105 FVUXRLSHCHFWTB-SOTRSXDLSA-N 386.664 7.485 30 50 GKEA N#Cc1ccc(NCCc2c[nH]c3cc(F)c(Cl)cc23)cc1C(F)(F)F 2325817758 UBAYUPHQXSCVOS-UHFFFAOYSA-N 381.760 5.505 30 50 GKEA N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1S[C@@H]1CCCCC1=O 1794186 BXNLBDXZIVDHHX-HSZRJFAPSA-N 384.504 5.891 30 50 GKEA C=CCc1ccc(OCCCCOc2cccc(C(F)(F)F)c2)c(OC)c1 2984160 ZJJDWDWYYFCIRI-UHFFFAOYSA-N 380.406 5.681 30 50 GKEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(Cl)c1 5100388 SGEKVWNPAIPLCN-JOCHJYFZSA-N 394.902 5.503 30 50 GKEA CCCCCCCCCCCCCCCCN1C2=NCCCN2c2ccccc21 8424778 MWLSLHMBTORCGP-UHFFFAOYSA-N 397.651 7.554 30 50 GKEA CC[C@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccc(C)cc3C)c2C#N)C1 5984961 XUBGARVOXUKTSA-CVEARBPZSA-N 382.529 5.158 30 50 GKEA C=CCn1c(SCc2ccc(F)cc2)nnc1-c1ccc(OCCCC)cc1 14086983 OVWIBWGMNYISQK-UHFFFAOYSA-N 397.519 5.741 30 50 GKEA O=C(/C=C\c1ccco1)c1ccc(-n2nncc2C23CC4CC(CC(C4)C2)C3)cc1 5047021 VKSIEYGUUJSVOK-FPLPWBNLSA-N 399.494 5.224 30 50 GKEA CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(C)(C)C)cc1 20617811 HEIPJRLDXVSPHV-UTKZUKDTSA-N 385.548 5.485 30 50 GKEA C=CCN1CC[C@@H](Cn2cnc(-c3ccccc3)c2-c2ccccc2OCC)C1 65374762 XPEOKIAFGFWFCO-HXUWFJFHSA-N 387.527 5.124 30 50 GKEA Cc1ccc(C(C)C)c(O/C(=N/S(=O)(=O)c2ccccc2)c2ccccc2)c1 5379975 RZBULRRXZAHZGH-WCWDXBQESA-N 393.508 5.333 30 50 GKEA CCCCCCCCCCCCCCCCCCOc1ccc(C(C)=O)cc1 101022775 HGPQRVHYGGCJJN-UHFFFAOYSA-N 388.636 8.530 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2c1ccc(Cl)cc1 1102346 VLDGSSHAIMYNBX-HSZRJFAPSA-N 388.898 6.198 30 50 GKEA CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1ccc(/N=N/c2ccccc2)cc1 12403878 VGPQQIHMIOKFCN-KDLXJEIGSA-N 382.427 5.293 30 50 GKEA CCCCCCCCCCCCCCCCN(C)c1ccc([N+](=O)[O-])cc1 100969805 HDZUJJZQTUQVFC-UHFFFAOYSA-N 376.585 7.512 30 50 GKEA C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cccs1 1077445 QCMNHXSZWHZNPX-UHFFFAOYSA-N 382.341 5.792 30 50 GKEA C=CCN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(Cl)c3)o2)C1=O 1147246 ZUNAXKWMBORNBK-DHDCSXOGSA-N 380.252 5.476 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1nc3ccccc3[nH]1)C1=C(CC(C)(C)CC1=O)N2 1262663 UEGLTOVELSCWHO-QFIPXVFZSA-N 386.499 5.402 30 50 GKEA C=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1cccc(C)c1 2453796 XCGOTRMFHPZAAE-UHFFFAOYSA-N 390.339 6.039 30 50 GKEA N#CCSc1sc(C#N)c(NC(=O)Cc2ccccc2)c1-c1ccccc1 4014222 QDMPSMVTOCCVGU-UHFFFAOYSA-N 389.505 5.084 30 50 GKEA Oc1ccccc1/C=N/Nc1cc2ccccc2cc1N/N=C/c1ccccc1O 4158383 YPYWKAFYGFIVQP-RYQLWAFASA-N 396.450 5.143 30 50 GKEA N#Cc1cn(CCOc2cccc3ccccc23)c2ccc(Br)cc12 1109535 CTZQJYMLDSYGIT-UHFFFAOYSA-N 391.268 5.508 30 50 GKEA C=CCc1ccc(OCCCOc2ccc(C)cc2Br)c(OC)c1 2985939 JMMNWBGQSJEKRA-UHFFFAOYSA-N 391.305 5.343 30 50 GKEA CC(C)CCC(=O)O[C@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253530017 PPYHLSBUTAPNGT-JMTDQOONSA-N 386.576 5.866 30 50 GKEA in-vitro COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)c1 630832 FKEJPUCYCPOZMU-AFMDSPMNSA-N 396.490 5.675 30 50 GKEA O=C1CCCC2=C1[C@@H](c1cccs1)CC(=O)N2c1ccccc1C(F)(F)F 1075751 YYNPTMHJULESLX-GFCCVEGCSA-N 391.414 5.295 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCCCCCCO 6920385 IRHTZOCLLONTOC-UHFFFAOYSA-N 382.717 9.361 30 50 GKEA biogenic,in-vitro CCCCCCCCCCCCCCCCS(=O)(=O)c1ccccc1N 101017389 KKFZGHHCJCWFFZ-UHFFFAOYSA-N 381.626 6.524 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3C[C@@H]4O[C@@]45CCCC[C@]5(C)[C@@H]3CC[C@]12C 257357502 OJFSRAVBTAGBIM-WBVNRPNFSA-N 386.664 7.629 30 50 GKEA CCOC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)csc1/N=C/N(C)C 4284146 PKUGPGMTCOBNPZ-HZHRSRAPSA-N 394.496 5.606 30 50 GKEA Cc1cc(C)c(C#N)c(NCc2cccnc2Oc2cccc(C(F)(F)F)c2)n1 67655118 OLBDAYVXMXKSSA-UHFFFAOYSA-N 398.388 5.388 30 50 GKEA CC[C@H]1CCc2c(sc(NC(=O)c3ccccc3Br)c2C#N)C1 1217302 AZPCCQVVLZMSBU-NSHDSACASA-N 389.318 5.149 30 50 GKEA CC(C)=NOC(=O)Nc1ccc(Cc2ccc(NC(=O)ON=C(C)C)cc2)cc1 4775439 UXIWTRMFQNBNBK-UHFFFAOYSA-N 396.447 5.166 30 50 GKEA O=C(/C(=C\c1cccc([N+](=O)[O-])c1)c1nc2ccccc2s1)c1ccccc1 5050410 KLGWFMOKJUOZKV-NBVRZTHBSA-N 386.432 5.628 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C(\C)c4ccccc4)c3c2C1 5501474 UCSLVCYNLWZZAT-AEIQVQRHSA-N 392.572 6.069 30 50 GKEA CCCCCCCCCCCC(=O)NC(=S)Nc1ccccc1C(=O)OC 100815620 UDGQCXUVFHQKSY-UHFFFAOYSA-N 392.565 5.207 30 50 GKEA Cc1cc2c(cc1C)N[C@@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 6275849 CUEBUKDKPBFHLC-QFIPXVFZSA-N 391.471 5.434 30 50 GKEA C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3[C@H](C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@@]6(C)[C@@H]5CC[C@]34C)N2C1 257350467 XRXKXXULHUCVCA-BNEKBISZSA-N 395.631 5.863 30 50 GKEA Cc1cc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)ccc1Br 2325809531 GOLAXQRWZGNRND-SREVYHEPSA-N 385.088 5.873 30 50 GKEA COc1nc(-c2ccc(Br)cc2)cc(-c2ccc(C)cc2)c1C#N 624316 UULJDDXHPQIXSM-UHFFFAOYSA-N 379.257 5.367 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1cc3ccccc3cc1N[C@@H]2c1cccc([N+](=O)[O-])c1 712125 RHCBWLYCGVYQIA-XMMPIXPASA-N 398.462 6.058 30 50 GKEA Clc1ccc(N2CCN(/N=C/c3cccc(Oc4ccccc4)c3)CC2)cc1 2210389 CATXEEOUTZJIKR-XIEYBQDHSA-N 391.902 5.288 30 50 GKEA CC[S@](=O)CCSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N 4978382 RXFSFFRGPXDAEV-AREMUKBSSA-N 398.578 5.209 30 50 GKEA Clc1cccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c1Cl 19849100 PUUIXMQXYRGHJH-MFKUBSTISA-N 398.337 5.298 30 50 GKEA CCCSC1=N/C(=C\c2cccc(OC)c2OCc2ccccc2)C(=O)S1 4913033 VYKSUZOWAXRAJK-LGMDPLHJSA-N 399.537 5.388 30 50 GKEA COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccncc1 4973566 BUNNUHHJZKHAIH-NSYGIPOTSA-N 397.478 5.070 30 50 GKEA CCCCCCCCOc1ccc(C(=O)Oc2ccc(CCCCC)cc2)cc1 100430323 BDTRDPSFINNZRW-UHFFFAOYSA-N 396.571 7.378 30 50 GKEA Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 709503 ANMLZPLSKAQSBD-FQRUVTKNSA-N 380.491 5.975 30 50 GKEA COc1ccc(-c2cc(-c3cccs3)c(C#N)c(SCC(C)=O)n2)cc1 968857 RNQBINDXKFBZFS-UHFFFAOYSA-N 380.494 5.038 30 50 GKEA N#Cc1ccc(Oc2ccc(Cl)c(Oc3ccc(C#N)c(C#N)c3)c2)cc1C#N 1233133 AYTBROQLUDKSMQ-UHFFFAOYSA-N 396.793 5.411 30 50 GKEA N#Cc1c(SCc2ccc(Cl)nc2)nc2c(c1C(F)(F)F)CCCC2 4707777 JXHROHPFXPSWKP-UHFFFAOYSA-N 383.826 5.192 30 50 GKEA COc1cccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2cccs2)c1 5013965 JIOCEHJFDORJBK-SEYXRHQNSA-N 386.476 5.506 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)ON1C(=O)CCC1=O 72400425 ZERWDZDNDJBYKA-UHFFFAOYSA-N 381.557 5.855 30 50 GKEA in-vitro Fc1c(F)c(C(F)(F)F)c(F)c(F)c1Sc1nc2ccccc2s1 2810033 AHPLJJBWOSKFFI-UHFFFAOYSA-N 383.313 6.023 30 50 GKEA biogenic CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=N/c3ccc(Cl)cc3)cc2)cc1 5496756 RFOBUZLENBVGDE-WGOQTCKBSA-N 391.898 6.607 30 50 GKEA COc1ccc(C2CC(=O)C(=CNc3ccccc3-c3ccccc3)C(=O)C2)cc1 100580205 XLUPBJUVPVIWEQ-UHFFFAOYSA-N 397.474 5.374 30 50 GKEA O=C(/C=C/c1ccco1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 4032150 UABRKOPHVNHEJG-PKNBQFBNSA-N 375.811 5.338 30 50 GKEA COc1ccc(C=Nc2ccc(N=Cc3ccc(OC)cc3)c(Cl)c2)cc1 254848939 KWCWSEUAQYYHCC-UHFFFAOYSA-N 378.859 5.858 30 50 GKEA COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccnc1 4973546 OKTWOJXQQNOQNT-NSYGIPOTSA-N 397.478 5.070 30 50 GKEA CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)(C)C)cc2)c1 5859390 JCSJNOJHOWFMNN-OEAKJJBVSA-N 394.544 5.575 30 50 GKEA O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1ccc(Cl)cc1)Nc1ccccc1N2 795675 VZHOTMWUFKXBAK-NPMXOYFQSA-N 390.870 5.913 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1ccc([N+](=O)[O-])o1)C1=C(CC(C)(C)CC1=O)N2 812842 ZJBQOARWOBPMGC-HXUWFJFHSA-N 381.432 5.027 30 50 GKEA CN(C)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1 2296708 QUNMBFFWNHVBHJ-AREMUKBSSA-N 396.534 6.215 30 50 GKEA Cc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 709541 SYXIJVMPCKGWHN-IBVKSMDESA-N 380.491 5.975 30 50 GKEA N#Cc1c(SCc2cccc(F)c2)nsc1SCc1cccc(F)c1 2190326 AECJALMVRSFBMZ-UHFFFAOYSA-N 390.505 5.878 30 50 GKEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(C)o2)cc1 4199738 CRIDWQJLQWLKSC-BVZFJXPGSA-N 384.479 5.876 30 50 GKEA Cc1cccc(-c2nc(SCc3cccc(F)c3)c(C#N)c3c2CCCC3)c1 4052156 VKHPUUOLDMDKET-UHFFFAOYSA-N 388.511 6.239 30 50 GKEA O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@H](c1cccs1)Nc1ccccc1N2 1068016 YJMNXFXVEFSOHT-CMJOXMDJSA-N 390.483 5.867 30 50 GKEA N#C[C@H](C(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1 1622567 IHHKPRYLKAUDQK-AWEZNQCLSA-N 395.673 5.242 30 50 GKEA C=CCc1ccc(OCCOCCOc2cc(Cl)ccc2Cl)c(OC)c1 2987027 UZMANSAZWJYSGV-UHFFFAOYSA-N 397.298 5.205 30 50 GKEA C=CCOc1cccc([C@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)c1 15016644 PHPTWPMNDLTACF-QHCPKHFHSA-N 397.478 5.410 30 50 GKEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(C(C)(C)C)cc2)c1 16974411 JZVCFMBYXPVJBD-HYARGMPZSA-N 380.517 5.186 30 50 GKEA Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCC[C@H](C#N)C2)c(C)s1 72419555 XUOYQXDIQLYGFK-QGZVFWFLSA-N 394.519 5.092 30 50 GKEA N#C[C@]12CCCC[C@H]1[C@H](c1ccccc1)[C@H]1CCCC[C@]1(C#N)N2c1ccccc1 245310980 KTRYHAULWNUHQF-UDLFFNGBSA-N 395.550 6.196 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C 257355376 AKTPAJMBVLOPJG-IESWZAOTSA-N 386.664 7.485 30 50 GKEA CC(=O)Nc1c(C(=O)c2ccccc2)sc(Nc2c(C)cccc2C)c1C#N 263615134 ATIDOJBDZREQDC-UHFFFAOYSA-N 389.480 5.170 30 50 GKEA O=CC1(C2(C=O)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21 1611606 GLANOOJJBKXTMI-UHFFFAOYSA-N 386.450 5.318 30 50 GKEA CCCCC1CCC(C(=O)Nc2sc(C(=O)OCC)c(C)c2C#N)CC1 1791773 FJGLFIRKVVSJRY-UHFFFAOYSA-N 376.522 5.040 30 50 GKEA CCc1ccc([C@H]2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc1 4066021 WADXECQUQHAXAC-QHCPKHFHSA-N 393.527 5.093 30 50 GKEA CCOC(=O)[C@H]1C(=O)C=C(/C=C/c2ccccc2)C[C@@H]1c1ccc(Cl)cc1 5061735 YXFSTVHDFBILBL-OFPNUDFGSA-N 380.871 5.216 30 50 GKEA aggregator Cc1nc(C(C)(C)C)sc1/C(O)=N/[C@@H]1c2ccccc2CC12CCOCC2 329621654 RPMWAASARKEHJS-GOSISDBHSA-N 384.545 5.148 30 50 GKEA Cc1ccc([C@@H](CNc2oc(-c3ccco3)nc2C#N)N2CCCCCC2)cc1 1775975858 HAWDWGDTZRKJHF-HXUWFJFHSA-N 390.487 5.144 30 50 GKEA COc1ccc(/C=C2\N=C(SCc3ccccc3)SC2=O)c2ccccc12 2825375 KBPBRHMVIGRWIP-UYRXBGFRSA-N 391.517 5.752 30 50 GKEA CCN(CC)c1nc(SCc2ccccc2)nc(-c2ccc(C)cc2)c1C#N 4042145 MCMDLUSERIVMNX-UHFFFAOYSA-N 388.540 5.462 30 50 GKEA CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccccc21 60272923 RXACYPFGPNTUNV-UHFFFAOYSA-N 390.655 9.454 30 50 GKEA in-vitro CCCCCCCCC/C(=N\O)c1cc(CCCCCC)c(OC)cc1O 100166344 VXAYTTFWOYSUFE-DARPEHSRSA-N 377.569 6.843 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4cccc(O)c4)c3c2C1 5063364 LBJIJJHEFFVDTQ-HURLIOHXSA-N 394.544 5.384 30 50 GKEA CCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1 43706438 BJYWFTMCEMOMKQ-UHFFFAOYSA-N 375.553 6.805 30 50 GKEA Cc1ccc(N/C(=C/C(=O)c2ccc(Br)cc2)C(F)(F)F)cc1 102897815 OCZCYCVUPWRKAR-MHWRWJLKSA-N 384.195 5.499 30 50 GKEA CC(C=C1SC[C@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccccc1 1875390515 WMMTZNBZVIVEGI-DEOSSOPVSA-N 386.520 5.719 30 50 GKEA CCn1nccc1C(=O)/C=C/c1ccc(COc2cccc(Cl)c2Cl)o1 6490110 LXSSFFKCEFVVOO-CMDGGOBGSA-N 391.254 5.278 30 50 GKEA Cc1cc(Cl)ccc1/N=C/c1ccc(/C=N/c2ccc(Cl)cc2C)cc1 17060280 INRUPKNLUGMVIP-BKHCZYBLSA-N 381.306 7.111 30 50 GKEA N#C[C@H](c1ccccn1)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12 32099202 WCAXLPSKVMAJSQ-LBPRGKRZSA-N 381.279 5.323 30 50 GKEA COc1ccc2cc(CN3CCC[C@H](C#N)C3)c(-c3ccc(Cl)cc3)nc2c1 72440798 MRZOBKDMGCYDDG-MRXNPFEDSA-N 391.902 5.299 30 50 GKEA COc1ccc(C2CC(=O)C(=CNc3cc(Cl)ccc3Cl)C(=O)C2)cc1 1211804 ZNMVDGYBJYIUDM-UHFFFAOYSA-N 390.266 5.014 30 50 GKEA O=C1ON=C(c2ccccc2)/C1=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1 12376591 CBVPXGDNPMAFOR-PTNGSMBKSA-N 384.218 5.598 30 50 GKEA CCCC[Sn](CCCC)(CCCC)c1cccnc1C#N 169822452 FKMDONAGHOEWRM-UHFFFAOYSA-N 393.163 5.009 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1/CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 1857525440 XKGJSFZJELCKIZ-IMRYNRINSA-N 394.607 5.936 30 50 GKEA CCc1c(C(=O)Nc2scc(-c3cc(C)ccc3C)c2C#N)csc1C 2755048 BSFBHHDZNQJLDW-UHFFFAOYSA-N 380.538 6.088 30 50 GKEA Cc1cc(C(F)(F)F)nc2sc3c(-c4ccccc4)c(C#N)c(N)nc3c12 20602394 UEGUUQDYMPHMHT-UHFFFAOYSA-N 384.386 5.293 30 50 GKEA O=C(O)[C@@H](C/C(=N/Cc1ccccc1)c1ccccc1)c1c[nH]c2ccccc12 22018010 CNIYRVMZWDGGFK-TYGLDRHGSA-N 382.463 5.416 30 50 GKEA CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)c(C)c1)C2=O 2062880 HYROIVDZJOLPEE-UHFFFAOYSA-N 393.483 5.231 30 50 GKEA CCCCCCCCCCCCCCCc1cc(=S)n(C)c2cc(C)ccc12 100853424 RKPWHUNKRFOXFX-UHFFFAOYSA-N 399.688 8.850 30 50 GKEA O=C1/C(=C/c2ccc(O)c(Br)c2)Oc2c(Cl)ccc(Cl)c21 299738344 YEHGNFODVNPURE-SDQBBNPISA-N 386.028 5.078 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccccc1NC(C)=O 101016931 LPNXEPRXDZVBDW-UHFFFAOYSA-N 375.597 7.505 30 50 GKEA C=CCn1nc(-c2ccc(C(C)C)cc2)nc1-c1cc(Br)oc1C 1875349476 YRKFFBCCAVBBHJ-UHFFFAOYSA-N 386.293 5.585 30 50 GKEA CSc1ccc([C@@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)cc1 1069803 PFPGBTVLFUSDBH-QFIPXVFZSA-N 386.520 5.830 30 50 GKEA O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2 4759425 PHFNDQTVEYYEFF-OSPHWJPCSA-N 385.442 5.200 30 50 GKEA O=C(C(=N/N=C/c1cc(Cl)cc(Cl)c1O)c1ccccc1)c1ccccc1 1501047365 YKJLNWKJYMGYQV-SUGVKFHISA-N 397.261 5.405 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2c1ccccc1Cl 1113165 BOGBMQWABCZHNE-HSZRJFAPSA-N 388.898 6.198 30 50 GKEA CCN(CC)c1ccc(/C=C2/S/C(=N\c3ccccc3Cl)NC2=O)cc1 13301444 CBVMXZLBCNJUIC-QGOAFFKASA-N 385.920 5.078 30 50 GKEA CCCCCCCCCCCCNc1oc(-c2ccc(Cl)cc2)nc1C#N 1857799724 WETFADYGORAWOU-UHFFFAOYSA-N 387.955 7.199 30 50 GKEA C[C@@H](c1ccccc1)c1ccc(Oc2nccc(Oc3cccc(C#N)c3)n2)cc1 1875335858 JKFWKPGIRUYHFT-SFHVURJKSA-N 393.446 6.085 30 50 GKEA CCCNC(=O)c1c(/N=C(\O)c2ccccc2Cl)sc2c1CC[C@H](C)C2 2186025 SKYFMMVJTMKZPD-LBPRGKRZSA-N 390.936 5.302 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(Cl)c([N+](=O)[O-])c1 18107521 IZXCKXPPSFREQV-HXUWFJFHSA-N 397.862 5.470 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)CCCCCC(=O)O 79238197 MANSQDDNHQQJIA-UHFFFAOYSA-N 382.629 7.852 30 50 GKEA C=CCn1c(-c2ccc(Cl)cc2Cl)csc1=Nc1ccc(C)cc1 254394489 XCOOARJLJVADBR-UHFFFAOYSA-N 375.324 6.250 30 50 GKEA C=CCN(C(=O)c1ccccc1)[C@H](C#N)c1ccccc1OCc1ccccc1 1078985 OUTFLSVCYLNOHP-HSZRJFAPSA-N 382.463 5.159 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc(Br)c1 5090806 WOAGWKCGXQPAPI-FQEVSTJZSA-N 397.316 5.671 30 50 GKEA Oc1c(Cl)cc(Cl)cc1C=Nc1ccc(I)cc1 254872299 RIRDEMSDQQBZSM-UHFFFAOYSA-N 392.023 5.054 30 50 GKEA COc1cc2c(c(OC)c1)[C@@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 4794653 FTRWDRQLJKNMIC-FQEVSTJZSA-N 397.902 5.558 30 50 GKEA CC/N=C1\C=C/C(=C(\c2ccc(NCC)c(C)c2)c2ccccc2Cl)C=C1C 18207694 TVKGDNHBYVWSOH-ZXAFPQHASA-N 390.958 6.859 30 50 GKEA O=C1CCCC2=C1[C@@H](c1ccccc1C(F)(F)F)Nc1ccc3ccccc3c12 759559 QWNICSBLSSKMIE-HSZRJFAPSA-N 393.408 6.532 30 50 GKEA N#CCCn1cc(C(=O)N(c2ccccc2)c2ccccc2)c(-c2ccccc2)n1 3355984 ZCPCLHMYUMIBQE-UHFFFAOYSA-N 392.462 5.442 30 50 GKEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1NCCCN(CC)CC 4900672 JFFYHWZCOUKWIM-UHFFFAOYSA-N 391.563 5.154 30 50 GKEA CC(C)=C[C@@H]1[C@@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C 4654830 FJDPATXIBIBRIM-FSSWDIPSSA-N 375.468 5.825 30 50 GKEA in-man N#C[C@H](c1ccc([N+](=O)[O-])cc1)N1N=C(c2ccccc2)C[C@H]1c1ccccc1 245253553 HCYFSMAEWOXBOE-XZOQPEGZSA-N 382.423 5.011 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1/CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 1857525439 XKGJSFZJELCKIZ-GLDHINABSA-N 394.607 5.936 30 50 GKEA CN1/C(=C\C=N/N=C2c3ccccc3-c3ccccc32)C(C)(C)c2ccccc21 38163872 DQLVHVUHTFALSL-DPVHRKGVSA-N 377.491 5.802 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccc(C(C)(C)O)cc1 101016254 HUKXYAQVVCRRCT-UHFFFAOYSA-N 376.625 7.774 30 50 GKEA COc1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc1 253500706 LJUDTXPEYPVAHO-CLBXCJMNSA-N 392.583 6.690 30 50 GKEA biogenic Cc1ccc2c(c1)N[C@H](c1cccs1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 1216263 UFPYOCJELMMWDZ-BXKMTCNYSA-N 386.520 6.036 30 50 GKEA Cc1ccc2c(c1)N[C@H](c1cccc([N+](=O)[O-])c1)C1=C(CC(C)(C)CC1=O)N2 1308273 LCOBHFFHSIPTID-OAQYLSRUSA-N 377.444 5.125 30 50 GKEA Cc1ccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c(C)c1 6844123 PATPFLYOVSMXNF-MRXNPFEDSA-N 396.556 5.405 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4[C@@H]5O[C@@H]5CC[C@]4(C)[C@@H]3CC[C@@]12C 257356103 FVUXRLSHCHFWTB-DFXHCFOBSA-N 386.664 7.485 30 50 GKEA C=CCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 2999522 RFEJVTKUPWFYQJ-UHFFFAOYSA-N 384.859 5.033 30 50 GKEA O=[N+]([O-])c1cccc(/C(Cl)=N\Nc2c(Cl)cc(Cl)cc2Cl)c1 15444206 VSXDLKGIUYKEGT-CPNJWEJPSA-N 379.030 5.568 30 50 GKEA CCCC[C@@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(C)(C)C)cc1 20617815 HEIPJRLDXVSPHV-DYESRHJHSA-N 385.548 5.485 30 50 GKEA COc1ccc(-c2ccc(C#N)c(SCc3cccc(F)c3)n2)cc1OC 662014 QJJQWTSQDWNUIP-UHFFFAOYSA-N 380.444 5.069 30 50 GKEA CC(C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 4973581 YZUCEXWLNOYQOY-QHCPKHFHSA-N 376.500 5.696 30 50 GKEA COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccnc2)c1 4973589 QDEHNHMNTGVEFI-AVRWGWEMSA-N 397.478 5.070 30 50 GKEA CCCCCCCCCCCC(=O)OCCOc1ccc(C(C)(C)CC)cc1 100972998 OVRWBUJGIGBNKC-UHFFFAOYSA-N 390.608 7.217 30 50 GKEA C[C@H]1CCCN(c2oc(-c3ccc(COc4ccccc4Cl)o3)nc2C#N)C1 1775964811 FCBXCANFYMTDGF-AWEZNQCLSA-N 397.862 5.275 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4cccnc4)c3c2C1 5501547 DMGLGECMNSEBFP-FCUAXUHVSA-N 379.533 5.073 30 50 GKEA C/C(=N\N=C(/C)c1cc(C(C)(C)C)ccc1O)c1cc(C(C)(C)C)ccc1O 6021334 MSYBPFLAZQBAMX-RYQLWAFASA-N 380.532 5.926 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253527875 NYOXRYYXRWJDKP-ARRGJNBZSA-N 384.648 7.597 30 50 GKEA O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1)Nc1ccccc1N2 795674 VZHOTMWUFKXBAK-WNSKOXEYSA-N 390.870 5.913 30 50 GKEA Cc1cccc(NC(=O)C2=CC(=O)C[C@H](c3ccc(Cl)cc3Cl)O2)c1C 5711202 KJPHOXPHFAFMAH-GOSISDBHSA-N 390.266 5.163 30 50 GKEA CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@H]1c1ccco1 18116161 RLXIKKSMSXZEAZ-AVRWGWEMSA-N 398.462 5.200 30 50 GKEA COc1ccc(/C=C2/C[C@@]3(C)[C@@H](CC[C@@H]4[C@H]5CCC[C@@]5(C)CC[C@H]43)CC2=O)cc1 254877671 LTFRLNBDXHBWRH-XFAIILONSA-N 392.583 6.690 30 50 GKEA COc1cccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1O 714492 RAJHMIGRLMUIIW-DEOSSOPVSA-N 399.490 5.864 30 50 GKEA Cc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 5753138 CSMBMRUIOABLIY-WUKNDPDISA-N 378.475 6.052 30 50 GKEA Cc1ccc(/N=C/c2c(Nc3ccc(C)cc3)nc3c(C)cccn3c2=O)cc1 1470008 FEQKDPUYTKULAH-MFKUBSTISA-N 382.467 5.114 30 50 GKEA COc1ccccc1OCCN(C)CCC[C@@](C#N)(c1ccccc1C)C(C)C 5711989 BEIFDTVIOMJWGH-VWLOTQADSA-N 394.559 5.212 30 50 GKEA Cc1nnc(-c2ccccc2/C(O)=N/[C@@H]2C[C@H]3CCC(C)(C)c4cccc2c43)o1 329500739 VWZBUIRECZGZOT-FOIQADDNSA-N 387.483 5.650 30 50 GKEA CC(C)=C[C@@H]1[C@H](C(=O)O[C@@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C 4654829 FJDPATXIBIBRIM-BHIFYINESA-N 375.468 5.825 30 50 GKEA in-man Clc1ccc(-c2cs/c(=N/N=C/c3ccc(Cl)cc3Cl)[nH]2)cc1 16977729 OKCPVQKYKQFHQX-DNTJNYDQSA-N 382.703 5.638 30 50 GKEA CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC(=O)C4=CCCC[C@]4(C)[C@@H]3CC[C@]12C 257348429 FMYMXBRJEWJNNX-LJBOJOQUSA-N 384.648 7.597 30 50 GKEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccc2F)cc1 1077123 SCMSLUAOQWQNCY-HFJWLAOPSA-N 398.481 6.114 30 50 GKEA CCCCCCCC(=O)N[C@H](Nc1ccccc1C)C(Cl)(Cl)Cl 3147771 GPHXFXSCEKRHEC-INIZCTEOSA-N 379.759 5.580 30 50 GKEA Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2ccc(C(C)(C)C)cc2)S1 15016544 AULISVNGUHAOGL-PDGQHHTCSA-N 384.932 5.838 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 257346682 GWOSBUGZGFVDDS-UIHVHFGTSA-N 398.631 6.776 30 50 GKEA CCn1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 1857525408 ILNJYEIJHGACFY-RXLFOBMJSA-N 380.576 5.898 30 50 GKEA COc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2 883179 USDNQVRLHNGZGC-QYBDOPJKSA-N 396.490 5.675 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccc(F)cc4)c3c2C1 4680383 JWXYOWBUMUDXNB-ZXGJNYTGSA-N 396.535 5.818 30 50 GKEA CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC 85565433 QICHMCRJUKQZRE-UHFFFAOYSA-N 396.700 9.152 30 50 GKEA Cc1nn(C)cc1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857525356 KVDDTNQRMJYZPQ-VNDZLAAWSA-N 380.576 5.724 30 50 GKEA O=C(Nc1ccccc1)c1ccccc1/N=C/c1cc(Br)ccc1O 669910 BVMKXPSKQSOHNV-LPYMAVHISA-N 395.256 5.158 30 50 GKEA CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(C)(C)C)cc1 20617817 HEIPJRLDXVSPHV-LAUBAEHRSA-N 385.548 5.485 30 50 GKEA N#Cc1ccc(-c2cccs2)nc1SCc1ccc(Cl)cc1Cl 714544 QWVPGKLFSBNVBT-UHFFFAOYSA-N 377.321 6.281 30 50 GKEA COc1ccccc1[C@H]1Nc2cc(C)c(C)cc2NC2=C1C(=O)CC(C)(C)C2 6275854 MFXAWMGKEHRSBG-HSZRJFAPSA-N 376.500 5.534 30 50 GKEA N#C[C@H]1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 72410019 LBHMEBQZXWGNOZ-HXUWFJFHSA-N 396.494 5.080 30 50 GKEA COc1ccc(/N=C2\C=C(Nc3ccc(OC)cc3)C(=O)c3ccccc32)cc1 169538033 SDIKTZGIVOABOL-YYDJUVGSSA-N 384.435 5.017 30 50 GKEA COc1ccc(-c2nc(C#N)c(Sc3ccc(Br)cc3)o2)cc1 1775977446 UQJXBYMWVTVUOZ-UHFFFAOYSA-N 387.258 5.136 30 50 GKEA Clc1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)c(Cl)c1 20065506 BTDCURVEFHGWNU-MFKUBSTISA-N 398.337 5.298 30 50 GKEA C=CCn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 1075399 UHMOPCRHAKMVIT-CQSZACIVSA-N 382.554 5.061 30 50 GKEA CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO 32840913 UMEKPPOFCOUEDT-JOCHJYFZSA-N 386.617 5.925 30 50 GKEA biogenic N#Cc1c(N=Cc2nc3ccccc3[nH]2)oc(-c2ccccc2)c1-c1ccccc1 252679944 TYXJDTHLAZJVST-UHFFFAOYSA-N 388.430 6.112 30 50 GKEA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253500098 WDIPFMUQXPGENA-VFBWLHOCSA-N 386.576 5.724 30 50 GKEA biogenic CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(Cl)cc1Cl 4817224 AZWFYZHFDCGFFT-HXUWFJFHSA-N 387.310 6.215 30 50 GKEA CCCCCCCCCC(=O)Oc1ccc(/C=C/C(=O)c2ccc(C)cc2)cc1 100166431 REAXRIUPNWPULJ-HMMYKYKNSA-N 392.539 6.937 30 50 GKEA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)n1 245239388 ILNJYEIJHGACFY-BPTBXKDZSA-N 380.576 5.898 30 50 GKEA C(=Nc1ccccc1)C1=C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccccc1 254399407 SXVUZNJHWGLXJY-MHZLTWQESA-N 387.482 7.025 30 50 GKEA COC(=O)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1 828710 OVTMPSWIMRNODU-XMMPIXPASA-N 383.447 5.300 30 50 GKEA CSc1cc(-c2ccc(Cl)cc2)n(Cc2ccccc2C)c(=O)c1C#N 1388942 SLAZWNLRPVELMF-UHFFFAOYSA-N 380.900 5.119 30 50 GKEA CCOC(=O)c1c(C)oc(/N=C/c2ccc(C)cc2)c1-c1ccc(OC)cc1 3122116 OJZVHJWRYZUOHP-ZVHZXABRSA-N 377.440 5.499 30 50 GKEA O=C(Oc1ccc(F)cc1C(=O)/C=C/c1ccc(F)cc1)c1ccc(F)cc1 4279008 NCZZASCPQZZGNN-QDEBKDIKSA-N 382.337 5.219 30 50 GKEA COc1ccccc1[C@H]1Nc2cc3ccccc3cc2C2=C1C(=O)CC(C)(C)C2 712123 OTBHAVOXEOOLLV-RUZDIDTESA-N 383.491 6.158 30 50 GKEA CCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1 809894 CUBYMLRYCOHBDN-OAQYLSRUSA-N 383.491 5.187 30 50 GKEA Cc1ccc2nc(-c3ccc(NC=C4C(=O)CC(C)(C)CC4=O)cc3)sc2c1 1199757 SQBOHGXDKYGTEK-UHFFFAOYSA-N 390.508 5.526 30 50 GKEA O=C1/C(=C/c2c(Cl)cccc2Cl)CC/C1=C\c1c(Cl)cccc1Cl 4547069 HAABYPJHQWEBFQ-WGDLNXRISA-N 398.116 7.130 30 50 GKEA CSc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1 5669430 DLDRECSRDVAEKT-FYJGNVAPSA-N 382.558 5.509 30 50 GKEA CCCCCCCOc1ccccc1C=C1C(=O)ON=C1c1ccc(Cl)cc1 2049286340 DTLQCFPILXHNTQ-UHFFFAOYSA-N 397.902 6.034 30 50 GKEA N#CC(C#N)[C@@H](CC(=O)c1ccc(Cl)s1)c1c(Cl)cccc1Cl 637554 YTTANKTZJAJSFV-SNVBAGLBSA-N 383.687 5.728 30 50 GKEA CCCCCCCCOC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1 2079054 HAVYPZMXDKBTPW-UHFFFAOYSA-N 379.456 5.005 30 50 GKEA biogenic CC1(C)C=C2C(=C(O)C[C@@H](c3ccc(-c4ccccc4)cc3)C2(C#N)C#N)C(=O)C1 22034793 MDBBHSRAETXDHV-FQEVSTJZSA-N 394.474 5.612 30 50 GKEA C=CCOc1ccc([C@H](Nc2ccccn2)c2ccc3ccc(C)nc3c2O)cc1 2470421 RXCVVXPBOOEDGK-QHCPKHFHSA-N 397.478 5.410 30 50 GKEA CCOc1nc(-c2ccccc2OC)cc(-c2c(Cl)cccc2Cl)c1C#N 2585129 GVPRXVKONRTBJV-UHFFFAOYSA-N 399.277 6.001 30 50 GKEA COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(C)cc2)cc1 4805229 UPEYJJWZLLDMMN-SAPNQHFASA-N 394.474 5.752 30 50 GKEA Cc1ccc(C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3o2)cc1 13552655 CQUNDQQCRDSTQT-XMHGGMMESA-N 384.391 5.468 30 50 GKEA CC(C)(C)c1ccc(-c2nnc(S)n2/N=C/C(Cl)=C/c2ccccc2)cc1 2231738 KULJHHVXYYYLFI-HCWGUIKXSA-N 396.947 5.645 30 50 GKEA Cc1sc(NC(=O)c2sc3cc([N+](=O)[O-])ccc3c2Cl)c(C#N)c1C 2872600 IJEWDGAFUCPAIE-UHFFFAOYSA-N 391.861 5.265 30 50 GKEA O=C1C=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@H](c2ccccc2)C1 5279812 RNFZMHBWUSAAMB-ZDUSSCGKSA-N 399.334 6.167 30 50 GKEA CCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1 59299655 JCDQIGVVGKBORW-UHFFFAOYSA-N 390.652 8.682 30 50 GKEA O=C1C(c2ccccc2)=C(c2ccccc2)OC1(c1ccccc1)c1ccccc1 71769322 VUXBRXVLBALASD-UHFFFAOYSA-N 388.466 6.098 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@]12C 257345424 AKTPAJMBVLOPJG-COHDLUESSA-N 386.664 7.485 30 50 GKEA CCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1O 689376 FVLVFJOFMANKTB-JOCHJYFZSA-N 378.472 5.013 30 50 GKEA COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccccc3F)n2)cc1 4947420 YTQBYNCLRXCOFP-WGOQTCKBSA-N 398.441 5.404 30 50 GKEA Cc1ccccc1/C=C1\CN(Cc2ccccc2)C/C(=C\c2ccccc2C)C1=O 20115395 XCJVYLTZDAPHDR-CTVDDJEBSA-N 393.530 5.855 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2)n1N=C/C(Cl)=C/c1ccccc1 252429492 VFIFEXVNJAVGCJ-FXKOSGSBSA-N 375.284 5.001 30 50 GKEA C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@@]6(C)[C@@H]5CC[C@@]43C)N2C1 257350469 XRXKXXULHUCVCA-LNFVDBDOSA-N 395.631 5.863 30 50 GKEA Cc1cccc(CSc2nc(-c3cccc(C)c3)c3c(c2C#N)CCCC3)c1 4052155 WAHQQPREKQFEOR-UHFFFAOYSA-N 384.548 6.408 30 50 GKEA CCCCC[C@@H]1C(=O)/C(=C/c2ccc(Br)cc2)C[C@@H]1CC(=O)O 12858277 ITQIFTCSKNMRIM-FIOCRVBZSA-N 379.294 5.093 30 50 GKEA CCOC(=O)c1cc(C#N)c(NCc2ccc(Cl)cc2)nc1-c1ccccc1 20365485 HIGBUXSZZMRTLR-UHFFFAOYSA-N 391.858 5.062 30 50 GKEA COc1ccccc1[C@@H]1C2=C(CC(C)(C)CC2=O)Nc2ccc3ncccc3c21 4074881 HELDSNQPXBDWGE-QHCPKHFHSA-N 384.479 5.444 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCC(O)(CC)CC 100308305 MWAVENVCDCNNPF-UHFFFAOYSA-N 382.717 9.359 30 50 GKEA CCC[C@@H](CNc1oc(/C=C/c2ccc(F)cc2)nc1C#N)c1ccccc1 1775976256 PTULNBFQYZXDIG-VUVZNRFTSA-N 375.447 5.852 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4cccs4)c3c2C1 5501550 IGBMIDBSXOVOBX-HKNSOBRKSA-N 384.574 5.740 30 50 GKEA Cc1nc2cc(Cl)ccc2c(-c2ccccc2)c1C(=O)/C=C/c1ccccc1 226776940 SBSVLPOAVWOGSL-NTCAYCPXSA-N 383.878 6.760 30 50 GKEA C(#Cc1c2ccccc2c(C#Cc2ccccc2)c2ccccc12)c1ccccc1 2167088 ZHBOFZNNPZNWGB-UHFFFAOYSA-N 378.474 6.793 30 50 GKEA biogenic,in-vitro CCc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2ccccc2)cc1 4725188 QTMXYODGYLTWHV-ZCXUNETKSA-N 378.475 5.998 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)OC[N+](C)(CC)CC 101017995 JXLUOYXCOCIXMG-UHFFFAOYSA-N 384.669 7.235 30 50 GKEA Cc1ccsc1CN(Cc1ccco1)c1oc(-c2ccccc2)nc1C#N 170623736 UTEMBTHRYIKVOC-UHFFFAOYSA-N 375.453 5.383 30 50 GKEA CC1=C([C@@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(F)cc2)C(=O)CC(C)(C)C1 221680001 WSTCOHWFQJSXFV-NRFANRHFSA-N 384.491 5.816 30 50 GKEA CCOC(=O)c1cc(C#N)c(Oc2ccc(Cl)cc2C)nc1-c1ccccc1 3104592 HSSWJSZNZHOIDD-UHFFFAOYSA-N 392.842 5.551 30 50 GKEA Cc1ccc([C@H](CNc2oc(C3CCCCC3)nc2C#N)N2CCCC2)cc1 1775976262 KXXVZCSAZLKHHZ-NRFANRHFSA-N 378.520 5.151 30 50 GKEA CCOc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1O 833242 IQDQTMDENMTDBV-VWLOTQADSA-N 385.463 5.618 30 50 GKEA O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccco1)n1c(nc3ccccc31)N2 1460141 UKSUOTLCMBNMLL-IQMFZBJNSA-N 399.425 5.184 30 50 GKEA CCCCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccc(C)cc1 4550156 XKARAJRSGYUTGF-RUZDIDTESA-N 388.511 5.692 30 50 GKEA COc1ccc(C(=O)/C=C/c2ccc(/C=C/C(=O)c3ccc(OC)cc3)cc2)cc1 4996293 IFZFXZVMGMTYEE-ZEELXFFVSA-N 398.458 5.496 30 50 GKEA CC(C)(C)c1ccc(-c2nnc(S)n2N=Cc2c(F)cccc2Cl)cc1 244898821 ZCCZZDMVFOBRAM-UHFFFAOYSA-N 388.899 5.206 30 50 GKEA Cc1nc2cc(/C=C/C(=O)c3nc4ccccc4s3)ccc2n1-c1ccccc1 5019311 DMANDYDRGHLCQO-WYMLVPIESA-N 395.487 5.840 30 50 GKEA C=CCn1cc(/C=N/c2sccc2C(=O)Nc2ccccc2C)c2ccccc21 6789782 VCOPYZIXUUHJGU-MFKUBSTISA-N 399.519 6.200 30 50 GKEA CO[C@@H]1C[C@@H]2C[C@@H]3[C@@H]4C[C@H](C)C5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)C2=C(C)O1 71770178 RWAIOIQFEQSYIM-BGZVIZFKSA-N 384.560 5.657 30 50 GKEA C(=Nc1ccc(Oc2ccc(N=Cc3ccccc3)cc2)cc1)c1ccccc1 254732930 MUKLVHTVHNFBOW-UHFFFAOYSA-N 376.459 6.980 30 50 GKEA Cc1cc2c(cc1C)N[C@@H](c1ccc(C(C)C)cc1)C1=C(CC(C)(C)CC1=O)N2 4052425 QJOLLQSZCDTEJS-VWLOTQADSA-N 388.555 6.649 30 50 GKEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1ccc(F)c(Cl)c1 225848068 UVURBEPZXDBOTM-UWJYYQICSA-N 386.850 5.107 30 50 GKEA CSC[C@H](/C(O)=N/C[C@H]1CCCCN(Cc2ccccc2)C1)c1ccccc1 328593770 GZXJBBXFVZOULG-GGAORHGYSA-N 396.600 5.392 30 50 GKEA C=CCn1c(SCc2ccc(Cl)cc2)nc2sc(C)c(C)c2c1=O 1149168 POZFBNWQULUYBT-UHFFFAOYSA-N 376.934 5.207 30 50 GKEA O=C(C[n+]1ccc(-c2cccc3ccccc23)nc1)c1ccc2ccccc2c1 6342678 AEJKHKHIOFMILM-UHFFFAOYSA-N 375.451 5.225 30 50 GKEA C=CCn1c(SCc2ccccc2F)nnc1-c1csc2c1CC[C@H](C)C2 17081770 KEVIULKKBNTRIO-AWEZNQCLSA-N 399.560 5.749 30 50 GKEA CCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OC(=O)c1cccs1 4949920 VJDKLAVIRKZWSM-ZRDIBKRKSA-N 378.449 5.262 30 50 GKEA Cc1c(/C=N/N=C2/CC[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]23C)cnn1C 121986288 FTSQLIABFSZKPD-LVEHGZNESA-N 394.607 5.936 30 50 GKEA Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 709505 ANMLZPLSKAQSBD-RXFWQSSRSA-N 380.491 5.975 30 50 GKEA Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccco1 1049173 UKQYEPKBKQREAO-INIZCTEOSA-N 385.250 5.803 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(Cl)cc1 2305921 BUNDVYAZXGGGAU-DEOSSOPVSA-N 387.910 6.803 30 50 GKEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(OCC)cc1 6783362 QMGGNEXFFVHINO-UHFFFAOYSA-N 398.510 6.153 30 50 GKEA CCCCCCCCCCCCN(CCCCCCCCCCCC)C(C)=O 14243538 PTQJYGXFHGWRKN-UHFFFAOYSA-N 395.716 8.677 30 50 GKEA C=C(Cl)COc1cccc(CN(C(=O)c2ccccc2F)C2CCCC2)c1 14879262 QZUQARGAOLLUSO-UHFFFAOYSA-N 387.882 5.542 30 50 GKEA C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C 43505259 MECHNRXZTMCUDQ-SUTUKGQMSA-N 396.659 7.641 30 50 GKEA biogenic,in-vitro Cc1cc(OCc2ccc(-c3c(C#N)c(N)nc4c3CCCC4)o2)ccc1Cl 20601948 FRWAILAZCLKGDX-UHFFFAOYSA-N 393.874 5.215 30 50 GKEA CCCCCCCNC1=C(C(=O)CCC)C(=O)C[C@@H](C[C@H](C)SCC)C1 103015798 SQIZOCJDQMRNKG-ROUUACIJSA-N 381.626 5.681 30 50 GKEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2OC)C[C@H]1c1ccc(C(C)C)cc1 170618125 FXFLVKQKRZNLQA-URXFXBBRSA-N 392.495 5.138 30 50 GKEA Cc1ccc(Oc2ccc(CNc3oc(-c4ccccc4)nc3C#N)cc2)cc1C 1857800611 KCVZXQNLOPAPAT-UHFFFAOYSA-N 395.462 6.235 30 50 GKEA Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2F)C3)cc1 672631 NELUQOAPNAPINQ-WXTAPIANSA-N 398.481 6.114 30 50 GKEA CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 19792966 DTTGOTRBJWQXNA-UHFFFAOYSA-N 393.527 5.059 30 50 GKEA CCCCCCCCCCCCCCCCCCC[n+]1ccn(CC(C)=O)c1 100700070 JEHLUEWUPRIZPD-UHFFFAOYSA-N 391.664 7.016 30 50 GKEA CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)cc(OC)c32)cc1 4794669 GZONZNFLNJIFAX-QFIPXVFZSA-N 391.511 5.467 30 50 GKEA N#Cc1ccc(-c2cccs2)nc1SCc1ccc(Br)cc1 706047 DFYMOAGADKASCF-UHFFFAOYSA-N 387.327 5.737 30 50 GKEA Cc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)CC(C)(C)CC2=O)cc1 1181925 HDDBMPAGTLXSAW-UHFFFAOYSA-N 384.479 5.189 30 50 GKEA Cc1ccc(/N=C/c2ccc(OCc3ccccc3)cc2)c(Br)c1 2147057 LJRPBZOLWVYPRQ-OEAKJJBVSA-N 380.285 6.087 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccccc1)C2=O 245391957 PORULZDRKHXBSZ-AJYMAECWSA-N 376.540 5.573 30 50 GKEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccnc1 4973549 OKTWOJXQQNOQNT-SSOJOUAXSA-N 397.478 5.070 30 50 GKEA COc1ccc2nc(Cl)c(/C=C/C(=O)C34CC5CC(CC(C5)C3)C4)cc2c1 169944698 UJVKFDLIFRCMOK-GORDUTHDSA-N 381.903 5.696 30 50 GKEA CCCCCCCc1ccc(-c2nc(-c3ccc(Br)cc3)no2)cc1 2027440 ICDFYCUYPXBXPJ-UHFFFAOYSA-N 399.332 6.679 30 50 GKEA O=C(Nc1ccc(OC(F)(F)F)cc1)c1ccc(C#Cc2ccccc2)cc1 2983454 CLWCXAINDHQJHU-UHFFFAOYSA-N 381.353 5.237 30 50 GKEA Cn1nc(C(F)(F)F)c(/C=C/C(=O)c2ccc(Cl)c(Cl)c2)c1Cl 4013612 BHNDUUSCAKTWEV-HWKANZROSA-N 383.584 5.295 30 50 GKEA COc1ccccc1[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccncc1 4973567 BUNNUHHJZKHAIH-GKVSMKOHSA-N 397.478 5.070 30 50 GKEA CCN1C(=O)/C(=C2\S/C(=N/c3cccc(Cl)c3C)N=C2O)c2ccccc21 16267387 HRGXGIWVTYABKR-MSUUIHNZSA-N 397.887 5.117 30 50 GKEA C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@@H](C)C(C)C 253390206 MECHNRXZTMCUDQ-HLZYLXMMSA-N 396.659 7.641 30 50 GKEA biogenic,in-vitro O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)Nc1ccc3ccccc3c12 1782468 RYFXEQNAOKMKIL-QHCPKHFHSA-N 394.301 6.820 30 50 GKEA N#C[C@H](c1ccc(C(=O)c2ccc(F)cc2)cc1)c1ccc(Cl)cc1Cl 3133356 ZRKYNGPRWDWZJQ-LJQANCHMSA-N 384.237 6.019 30 50 GKEA Oc1c(/C=N/Nc2cccc3cccnc23)cc(Br)c2ccccc12 4991601 PVILWCKADSZELS-FSJBWODESA-N 392.256 5.302 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccc(C)cc4)c3c2C1 5501492 RMFAIITWRCYPAS-ROCQKPIASA-N 392.572 5.987 30 50 GKEA CCCCCCCCCCCCNc1ccc(S(=O)(=O)O)cc1[N+](=O)[O-] 101015922 TZLKZUGZHORGLU-UHFFFAOYSA-N 386.514 5.174 30 50 GKEA CCCCCCC[Sn](Cl)(Cl)CCCCCCC 196188166 IPTFHACHRGARHN-UHFFFAOYSA-L 388.011 6.847 30 50 GKEA O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccc(F)c1)Nc1ccccc1N2 630993 ZWMXPQJDDQYUEK-IQGLISFBSA-N 384.454 5.805 30 50 GKEA Oc1c(Cl)cc(Cl)cc1/C=N/N=C/c1cc(Cl)cc(Cl)c1O 2134992 CZDCLRFZSLNIGE-OGBZJDJUSA-N 378.042 5.164 30 50 GKEA CCCNC(=O)c1ccsc1/N=C/c1cc(Cl)ccc1OCCC(C)C 6399696 DTEYLVPZBPTNDH-YDZHTSKRSA-N 392.952 5.717 30 50 GKEA CCCCCCCCCCCCOc1ccc(/C(=N/O)c2ccccc2)c(O)c1 100167329 ZGBVVXQGIYLOFZ-OCEACIFDSA-N 397.559 6.919 30 50 GKEA O/C(=N/C1CC1)c1ccc(NCc2cc3ccccc3nc2Cl)cc1Cl 328590483 GDDRVGUNTCNKQT-UHFFFAOYSA-N 386.282 5.621 30 50 GKEA CCOC(=O)COC1=C(CCCCC2CCCCC2)C(=O)c2ccccc2C1=O 2162394 BSLRMGMQQDHTJM-UHFFFAOYSA-N 398.499 5.040 30 50 GKEA CCCCCCCCCCc1c(-c2ccccc2)[nH]c(-c2ccccc2O)[n+]1[O-] 100733896 ZAMRWHANIZJZKU-UHFFFAOYSA-N 392.543 6.371 30 50 GKEA CCCCCCCCCCCCc1csc(B2OC(C)(C)C(C)(C)O2)c1 169975167 KFTOUTPAXZWQLP-UHFFFAOYSA-N 378.431 6.511 30 50 GKEA in-vitro CCc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1 2070687 COWDEZSXEYOZRN-AREMUKBSSA-N 381.519 6.712 30 50 GKEA Cc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3cccc(Cl)c3)cc2)cc1 4118378 SELXASPGCUEECO-VGOFMYFVSA-N 376.839 5.764 30 50 GKEA CCCCCCCCCCCCCC(=O)NCCc1ccc(OC)c(OC)c1 97950590 QHKLMQNDPDBRSI-UHFFFAOYSA-N 391.596 6.064 30 50 GKEA C/C(=N/O)c1ccc(OCCCCCCOc2ccc(/C(C)=N\O)cc2)cc1 100445872 PSLLPDPNNOVIKM-BOYKQRMESA-N 384.476 5.101 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](O)CC[C@]43C)[C@H]1C/C(=C\c1ccccc1)C2=O 257359004 XVNNBSPKVRWTLT-GMTRZJGVSA-N 378.556 5.653 30 50 GKEA O=C1CCCC2=C1[C@@H](c1ccccc1Cl)CC(=O)N2c1ccc(F)cc1F 1079586 XRKBMIXLGFNHIL-CQSZACIVSA-N 387.813 5.146 30 50 GKEA O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccs1)n1c(nc3ccccc31)N2 4809603 FNYGJENOJHPYQU-YEJXKQKISA-N 387.464 5.107 30 50 GKEA CCCCCCCCCCCCCCCCc1ccc(CCCC(=O)O)cc1 100854989 ORFSROXOJBGOBE-UHFFFAOYSA-N 388.636 8.118 30 50 GKEA O=C(/C=C/Nc1ccc(Br)cc1F)c1ccc(Cl)cc1Cl 2177688 KTQSPQKLDRTJPC-AATRIKPKSA-N 389.051 5.704 30 50 GKEA COc1c(C)cccc1C(=O)Nc1sc2c(c1C#N)CC[C@@H](C(C)(C)C)C2 1841846 QSOCOHIYSDFBBZ-CQSZACIVSA-N 382.529 5.340 30 50 GKEA CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)c(OC)cc32)cc1 4794622 SJMHVMZLOZTLAP-HSZRJFAPSA-N 391.511 5.467 30 50 GKEA C=CCc1ccc(OCCCOc2ccc(Br)cc2)c(OC)c1 2985546 YPCWPQXFXXATJE-UHFFFAOYSA-N 377.278 5.034 30 50 GKEA CCCC(=O)C1=C(Nc2ccccc2OC)C[C@@H](C[C@H](C)SCC)CC1=O 104424010 HIXRKZZWRLVSQM-JKSUJKDBSA-N 389.561 5.241 30 50 GKEA Cc1ccc(CN(Cc2ccco2)c2oc(-c3ccc(C)cc3)nc2C#N)cc1 170623745 GNFQOSSXHANKBM-UHFFFAOYSA-N 383.451 5.630 30 50 GKEA Cc1cc(-c2nc(-c3ccccc3)ccc2C#N)cc(C)c1C(=O)NC(C)(C)C 2325895212 DATOZVIQBVDOKQ-UHFFFAOYSA-N 383.495 5.432 30 50 GKEA CCCCCOc1ccc(/C=N/n2c(-c3ccccc3F)n[nH]c2=S)cc1 5735265 RPIGUDAXGDLPCF-HYARGMPZSA-N 384.480 5.198 30 50 GKEA C=C1CC[C@H](O)CC1=CC=C1CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC(C)C 2049158883 QYSXJUFSXHHAJI-RWDMXNMGSA-N 384.648 7.619 30 50 GKEA CCCCCCCc1ccc(N[N+](=O)c2ccc(CCCCCCC)cc2)cc1 256078836 KGHVUNMJCYEORN-UHFFFAOYSA-N 395.611 8.150 30 50 GKEA CCCCCCCCCc1noc(-c2ccc(OCCCCCCC)cc2)n1 100486596 PMEPTIRONHBUIF-UHFFFAOYSA-N 386.580 7.379 30 50 GKEA C#CCN1C(=O)S/C(=C/c2ccccc2OCc2cccc3ccccc23)C1=O 4694812 SOWFBPFWNCVPHI-PXLXIMEGSA-N 399.471 5.088 30 50 GKEA Cc1cc2c(cc1C)N[C@@H](c1c(F)cccc1F)C1=C(CC(C)(C)CC1=O)N2 709747 WCWJOZKUQGPSIC-QFIPXVFZSA-N 382.454 5.804 30 50 GKEA COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1 826924 BRHVVCKVDHPBLN-VWLOTQADSA-N 383.491 6.158 30 50 GKEA CC(C)(C)C1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1 4547723 URPRDKNLDCYRPM-KLCVKJMQSA-N 399.361 7.486 30 50 GKEA CCOc1cccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)c1 19973822 PXMMYQSOTQXPCO-UHFFFAOYSA-N 393.527 5.059 30 50 GKEA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccc3)CC[C@H]12 257347292 CZUYRYFVJAOCAN-OERBNIAASA-N 386.535 6.204 30 50 GKEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccc(F)c(Cl)c1 225848053 UVURBEPZXDBOTM-DYESRHJHSA-N 386.850 5.107 30 50 GKEA N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1Sc1ccc(Cl)cc1 4052452 JSDKJRFSXURERA-UHFFFAOYSA-N 390.817 6.444 30 50 GKEA COc1ccccc1/C=N\N(C)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 4977358 GUMABQQLDWMIOC-ITYLOYPMSA-N 394.478 5.290 30 50 GKEA CCCCCCCCCCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1O 72399950 OXIUBIYNTOOVQI-UHFFFAOYSA-N 392.540 6.720 30 50 GKEA in-vitro CC1(C)OB(c2c3ccccc3c(-c3ccccc3)c3ccccc23)OC1(C)C 201728529 MVGDRHFJGXEKBG-UHFFFAOYSA-N 380.296 5.959 30 50 GKEA in-vitro CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccccc1Cl 1836677 XBKLLZNRGAWATO-DEOSSOPVSA-N 387.910 6.803 30 50 GKEA CSc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1 2472718 VLCDJXYOZFLDTR-RUZDIDTESA-N 399.559 6.871 30 50 GKEA N#CC(Cl)(Cl)[C@@H](c1ccccc1)N(Cc1ccccc1)Cc1ccccc1 19227783 VWNFQMMJAZMEDY-JOCHJYFZSA-N 395.333 6.128 30 50 GKEA CC(=O)[C@]12CC(C)=C(C)C[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C 253505561 DWXXDCFQXAHBDL-PKCGAULBSA-N 394.599 6.450 30 50 GKEA CCCCCCCC(=O)N[C@@H](Nc1ccc(C)cc1)C(Cl)(Cl)Cl 3147774 DARAKBGXSWAPOM-MRXNPFEDSA-N 379.759 5.580 30 50 GKEA Cc1ccccc1[C@@](C#N)(CCCN(C)Cc1ccc(N(C)C)cc1)C(C)C 5571335 MLLGTCLDZBGQAZ-RUZDIDTESA-N 377.576 5.391 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257357562 OWYXOXZSAKVGHJ-KZHFSMDZSA-N 396.659 7.619 30 50 GKEA O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@H](c1ccco1)n1c(nc3ccccc31)N2 1460140 UKSUOTLCMBNMLL-CMJOXMDJSA-N 399.425 5.184 30 50 GKEA CCCCCCCCCCCCCCOc1ccc(C(=O)NCCN)c(O)c1 100684644 QFATXWJCMRBQIF-UHFFFAOYSA-N 392.584 5.161 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1/CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 121987403 XKGJSFZJELCKIZ-ZRCOSHFTSA-N 394.607 5.936 30 50 GKEA CCn1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)n1 253534519 ILNJYEIJHGACFY-ZLEIEYQYSA-N 380.576 5.898 30 50 GKEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(F)c1 2896290 ZIOTUEDNRBXNQW-OAQYLSRUSA-N 399.506 5.163 30 50 GKEA CC[C@@H](C)Oc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 4629395 BAGZFKRJSDUEGI-VOIUYBSRSA-N 390.527 6.086 30 50 GKEA O=C(c1cccc(C#Cc2ccccc2)c1)c1cccc(C#Cc2ccccc2)c1 5772560 SUIFPDDWWHYNGK-UHFFFAOYSA-N 382.462 5.717 30 50 GKEA O=[N+]([O-])c1ccc(Cl)c(-c2ccc(/C=N/c3ccc(Cl)c(Cl)c3)o2)c1 1051400 FUGJFYHXXJEWMI-ZVBGSRNCSA-N 395.629 6.566 30 50 GKEA CCn1c2ccccc2c2cc(-c3nn(-c4ccccc4)cc3/C=N/O)ccc21 1191836 JEFBQULJXJIZKG-MFKUBSTISA-N 380.451 5.475 30 50 GKEA COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccnc2)cc1 1293543 LGOYQBBPCORYTC-BVZFJXPGSA-N 397.478 5.070 30 50 GKEA biogenic CC1(C)CC(=O)C2=C(C1)Nc1cc3c(cc1[C@H]2c1cccc(Cl)c1)OCCO3 4794439 OXGCLZMVATZCFX-OAQYLSRUSA-N 395.886 5.312 30 50 GKEA CCCCCCCCO[P@@](=O)(CCCCCC)Oc1ccc([N+](=O)[O-])cc1 255963064 ASHRBQSEDCWUGD-MHZLTWQESA-N 399.468 7.124 30 50 GKEA in-vitro Cc1ccc2sc(-c3ccc(NC=C4C(=O)CC(C)(C)CC4=O)cc3)nc2c1 999651 IPUUALIXNMBAKA-UHFFFAOYSA-N 390.508 5.526 30 50 GKEA C(=N/c1ccc(/N=N/c2ccccc2)cc1)\c1ccc(OCc2ccccc2)cc1 4160058 UDWNSDBXXCTHBR-UXNDTFEGSA-N 391.474 7.432 30 50 GKEA COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1OC(=O)c1ccco1 4279024 CUEKZINNYLJYAQ-CSKARUKUSA-N 382.799 5.057 30 50 GKEA COc1cc2c(cc1OC)[C@@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2 4794630 JGGDLNGATWWHBR-JOCHJYFZSA-N 377.484 5.213 30 50 GKEA Cc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@H](c2ccc(C(C)(C)C)cc2)C3)cc1 4832918 IDRPMEMPDBTVTR-TZIWHRDSSA-N 387.523 5.297 30 50 GKEA CCSC1=N/C(=C\c2ccccc2OCc2ccccc2Cl)C(=O)S1 4953760 XKDZMJNTGLWFCV-WJDWOHSUSA-N 389.929 5.642 30 50 GKEA CCCCCCCCCCC(CS)(CS)CCCCCCCCCC 102999245 IKOBKNJGRTUUKH-UHFFFAOYSA-N 388.771 8.894 30 50 GKEA C=CCCCC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 230402983 QVNDFQWCJFAEFY-XMMPIXPASA-N 393.483 5.115 30 50 GKEA CC(C)(C)c1cc(/C=C(/N=Cc2ccccc2)C(=O)O)cc(C(C)(C)C)c1O 252680339 ZIRBMEDBOBICRL-UMQCCNOLSA-N 379.500 5.532 30 50 GKEA Sc1nnc(-c2cccc(Cl)c2)n1/N=C/C(Cl)=C/c1ccccc1 6192647 ZJJHAUTVXSLYQK-MCAKNHNZSA-N 375.284 5.001 30 50 GKEA C/C(=N\N=c1\[nH]c(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc(O)cc1 43761269 QIFMHOFITWJMQW-UFFVCSGVSA-N 378.284 5.081 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCC(=O)NCCO 59696284 XHFWUECSNJWBJU-UHFFFAOYSA-N 383.661 6.917 30 50 GKEA in-vitro CC1(C)CC(=O)C([C@@H](Sc2ccccc2)c2ccc3ccccc3c2)=C(O)C1 101082281 MLTYRMPEBQBVSF-DEOSSOPVSA-N 388.532 6.874 30 50 GKEA N#Cc1ccc(-c2ccccc2Cl)n(Cc2ccc(Cl)cc2Cl)c1=O 3051157 FOFSVCMIKJSKGO-UHFFFAOYSA-N 389.669 5.395 30 50 GKEA COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccncc2)c1 4973554 MFAWMWGIMDIRIC-CJAUYULYSA-N 397.478 5.070 30 50 GKEA CCCCCCCCCCCCCCCCCCCCOS(=O)(=O)O 60291525 DLFKFFZPKVOYJI-UHFFFAOYSA-N 378.619 6.848 30 50 GKEA biogenic Cc1sc(NC(=O)c2ccc(Cl)c(Cl)c2)c(C#N)c1-c1ccccc1 689107 KSGOZLQFMSNEQD-UHFFFAOYSA-N 387.291 6.154 30 50 GKEA C=CCn1c(SCc2ccccc2)nc2scc(-c3ccc(C)o3)c2c1=O 2890932 YRGQSQYIMPOASA-UHFFFAOYSA-N 394.521 5.505 30 50 GKEA C#C[C@]1(O)CCC[C@H]2[C@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@@]21C 45789190 AQYISEKIHRLDLM-RXBPMRIASA-N 378.556 5.619 30 50 GKEA in-vitro CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118928029 LWLNXMRZXSNPHH-WGNSLWEOSA-N 380.576 5.898 30 50 GKEA CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 648020 QDPDMGZCWMXMCS-ORAYPTAESA-N 382.529 5.158 30 50 GKEA N#Cc1c(Sc2ccc(Cl)cc2)nc(-c2ccccc2)nc1-c1ccccc1 3041117 BWMYLJLSUQTZOB-UHFFFAOYSA-N 399.906 6.487 30 50 GKEA C=CCn1c(SCc2cccc(Cl)c2)nnc1-c1cccc(N(C)C)c1 14115476 OMKBDGSOUGHGPP-UHFFFAOYSA-N 384.936 5.143 30 50 GKEA C=CCSc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCCC3 2275050 XBOGZABBICHFMR-UHFFFAOYSA-N 382.554 5.053 30 50 GKEA N#C[C@@]1(c2ccccc2)C/C(=C/c2ccsc2)C(=O)/C(=C/c2ccsc2)C1 253415769 BFNAXOJGNSTFOI-CIPVIHAGSA-N 387.529 6.101 30 50 GKEA Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=N/N=C1/C[C@H]2CC[C@@]1(C)C2(C)C 253416209 YRLMUYKPGBWQKZ-LUQSHKHTSA-N 386.902 5.594 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257356579 JBSSIYVUAQDIMG-GMIUXIPCSA-N 394.643 7.539 30 50 GKEA Cc1ccc(Cl)cc1NC(=O)c1ccccc1OCc1cccc(C#N)c1 1141185 IMFMJSHBSCSPKK-UHFFFAOYSA-N 376.843 5.351 30 50 GKEA CCOC(=O)c1ccc(/N=C/c2ccc(OC(=O)Nc3ccccc3)cc2)cc1 2141291 KEDPIJUMEHPCKM-LFVJCYFKSA-N 388.423 5.225 30 50 GKEA C[C@@H](c1ccc(Cn2nc(C(C)(C)C)c(CCC#N)c2O)cc1)C(F)(F)F 418899396 KTEOWUGSMJGAIB-ZDUSSCGKSA-N 379.426 5.056 30 50 GKEA C=CCSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCCC3 2296451 GTNZEPGSMAUVEU-UHFFFAOYSA-N 398.553 5.003 30 50 GKEA C=CCn1c(SCc2ccccc2)nnc1-c1ccc(Cl)cc1Cl 2873773 NESFOJHHIWLQKZ-UHFFFAOYSA-N 376.312 5.730 30 50 GKEA C/C(=N\Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1)c1c(C)cc(C)cc1C 35653470 JYSJWAKDKTVHEG-PXLXIMEGSA-N 380.473 5.480 30 50 GKEA CC(C)c1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 629486 HRRRUWAOYPPPDF-UHFFFAOYSA-N 391.555 5.783 30 50 GKEA O=C(Nc1cc(SC(F)(F)F)cc(SC(F)(F)F)c1)C(F)(F)F 2983504 WNPYHKUYRQCYID-UHFFFAOYSA-N 389.264 5.411 30 50 GKEA CCCCCCCN(CC(=O)O)C(=O)OCC1c2ccccc2-c2ccccc21 309572528 ABKCMMSVXKSBCA-UHFFFAOYSA-N 395.499 5.293 30 50 GKEA O=C(Nc1ccc(OCC(F)(F)C(F)F)c(C(F)(F)F)c1)c1ccccc1 2992609 SFZYIUHZRCXCII-UHFFFAOYSA-N 395.274 5.237 30 50 GKEA C(=N/N=C(/Nc1ccccc1)c1nc2ccccc2s1)\c1c[nH]c2ccccc12 2999375 PFXODJMBHSLIGD-MFKUBSTISA-N 395.491 5.670 30 50 GKEA N#Cc1c(SCc2ccccc2)nc(-c2ccc(Cl)cc2)c2c1CCCC2 3274971 JYCVSLLHTCDQKK-UHFFFAOYSA-N 390.939 6.445 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc(Cl)c1Cl 18181446 XQQHNHILUJTGTP-FQEVSTJZSA-N 387.310 6.215 30 50 GKEA Cc1cc(=O)oc2c(/C=N/c3ccc(/N=N/c4ccccc4)cc3)c(O)ccc12 22780700 QMIJRPQRXCBKLA-IPIVFHEZSA-N 383.407 5.973 30 50 GKEA N/C(=N\OC(=O)N1c2ccccc2Sc2ccccc21)c1ccc(Cl)cc1 4682075 KOTLXHFSNBXSHS-UHFFFAOYSA-N 395.871 5.400 30 50 GKEA O=C1/C(=C/c2cccc(OCc3ccccc3Cl)c2)Sc2ccccc21 12375562 RVJYXDYTMZMYCN-BKUYFWCQSA-N 378.880 6.249 30 50 GKEA C=CCCCCCCCCC(=O)OCC[N+](C)(C)CCCCCCCCC 101012068 PNLJKQNKECWCOH-UHFFFAOYSA-N 382.653 6.663 30 50 GKEA Fc1c(F)c(F)c2c(Cl)c3c(F)c(F)c(F)c(F)c3c(Cl)c2c1F 101651057 QQLRAWFMOWCSBU-UHFFFAOYSA-N 391.044 6.413 30 50 GKEA COc1ccc(C(=O)Oc2ccc(F)cc2C(=O)/C=C/c2cccs2)cc1 4833436 ZXIMMFVYEWWOLY-MDZDMXLPSA-N 382.412 5.011 30 50 GKEA O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1Cl)CC(=O)N2c1ccccc1 1079450 WCYJSJCWCXMQRV-INIZCTEOSA-N 386.278 5.521 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1cccc(C(F)(F)F)c1 18115893 MPILGQLMLLPXKN-FQEVSTJZSA-N 386.417 5.927 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@@H]3CC[C@]12C 257345426 AKTPAJMBVLOPJG-IZSHRCOMSA-N 386.664 7.485 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1\CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C 1857741751 XKGJSFZJELCKIZ-LKRPBYORSA-N 394.607 5.936 30 50 GKEA Cc1sc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(C#N)c1-c1ccccc1 2760927 OTXDQJVQYDKDFZ-UHFFFAOYSA-N 397.843 5.409 30 50 GKEA C=CCn1c(SCc2ccc(Cl)cc2)nnc1-c1ccc(C)c(Cl)c1 5063437 LJBVLQKHEHOKBO-UHFFFAOYSA-N 390.339 6.039 30 50 GKEA C=CCCC(=O)N(Cc1ccc(OC)c(OCc2cccs2)c1)C1CCCC1 15066961 KIVKCJDZJPADHY-UHFFFAOYSA-N 399.556 5.573 30 50 GKEA CCCCCCCOc1ccc(/C=C2/N=C(c3ccccc3C)OC2=O)cc1 1776111132 ABMBDBJVQCQSBY-OQKWZONESA-N 377.484 5.689 30 50 GKEA CCOc1ccccc1[C@@H]1Sc2ccccc2NC2=C1C(=O)c1ccccc12 2434808 JVSUJLVDKLXPKE-DEOSSOPVSA-N 385.488 5.952 30 50 GKEA O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccccc1)n1c(nc3ccccc31)N2 4741582 FUIDCKQORIUWKU-QMHKHESXSA-N 397.503 5.514 30 50 GKEA Brc1ccc(C(/N=N/c2ccccc2)=N\Nc2ccccc2)cc1 101062779 AZKFXBZFBAFPGV-MTCNYLKESA-N 379.261 6.007 30 50 GKEA C=CCc1cc(OC)ccc1OCCCCOc1cccc2ccc(C)nc12 2823968 QPYPUGJEIAPMTR-UHFFFAOYSA-N 377.484 5.518 30 50 GKEA CCCCCCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)O 58540862 TUBRCQBRKJXJEA-UHFFFAOYSA-O 392.670 5.822 30 50 GKEA in-vitro CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccc(F)cc1 101014039 GRWHYSQNHFIOPD-UHFFFAOYSA-N 399.616 6.585 30 50 GKEA CN(C)CCSc1nc(-c2cccs2)cc(-c2ccc(F)cc2)c1C#N 705867 YVMDVGYVKMCNKT-UHFFFAOYSA-N 383.517 5.142 30 50 GKEA S=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccc(OCc2ccccc2)c1 2359624 IGLBTJHGLOHLBO-HZHRSRAPSA-N 386.480 5.069 30 50 GKEA CCOc1cccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)c1 4413748 GRKMGALGKBSTAH-QFIPXVFZSA-N 391.467 5.015 30 50 GKEA C=CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3Cl)C2=O)cc1 2840112 JFJOWFVNQIBXBN-PDGQHHTCSA-N 385.872 5.141 30 50 GKEA CCOc1ccccc1[C@H]1Sc2ccccc2NC2=C1C(=O)c1ccccc12 2434809 JVSUJLVDKLXPKE-XMMPIXPASA-N 385.488 5.952 30 50 GKEA CCc1c(C)c(C#N)c2nc3ccccc3n2c1NC12CC3CC(CC(C3)C1)C2 4718541 AYMZNEBNKCJJSA-UHFFFAOYSA-N 384.527 5.611 30 50 GKEA Cc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@H]32)cc(C)c1O 19569935 KREDMCGDINHIFH-IRLDBZIGSA-N 399.490 5.051 30 50 GKEA CC#Cc1cc(C[C@@H](CC)CCCC)c(C#CC)cc1C[C@@H](CC)CCCC 60290671 CWDFKLNDSGZYPM-ZEQRLZLVSA-N 378.644 7.947 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1/CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 147169812 XKGJSFZJELCKIZ-LQMAQYGXSA-N 394.607 5.936 30 50 GKEA CC#Cc1cc(CCCCCCCC)c(C#CC)cc1CCCCCCCC 60290652 SKVLNUXBFHZNAZ-UHFFFAOYSA-N 378.644 8.235 30 50 GKEA C/C(=N\Nc1nnc(-c2ccccc2)c(-c2ccccc2)n1)c1ccc(C)cc1 4989659 QLOUQCCPPPPULA-NLRVBDNBSA-N 379.467 5.350 30 50 GKEA CC(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1 100416070 JJFSIJNJIVNLCH-JOCHJYFZSA-N 397.518 5.748 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCCCCCCCO 62238216 ULCZGKYHRYJXAU-UHFFFAOYSA-N 396.744 9.751 30 50 GKEA biogenic,in-vitro c1ccc(/N=N/C(=N/Nc2ccc(-c3ccccc3)cc2)c2ccccc2)cc1 1857776292 MZVXKNNJFCONRG-GMCXODDWSA-N 376.463 6.911 30 50 GKEA CC(C)(C)c1nc(C(=O)OCCC(C#N)(c2ccccc2)c2ccccc2)co1 2325874087 AFOFCBDZCUILCG-UHFFFAOYSA-N 388.467 5.029 30 50 GKEA CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@@H]1c1ccco1 18116153 RLXIKKSMSXZEAZ-CJAUYULYSA-N 398.462 5.200 30 50 GKEA C=C[C@@H]1CC12c1cc(Br)ccc1-c1ccc(Br)cc12 63142572 LZJYNJKWXMMBDE-SNVBAGLBSA-N 376.091 5.684 30 50 GKEA in-vitro CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC 70455481 XUDJZDNUVZHSKZ-UHFFFAOYSA-N 382.673 8.762 30 50 GKEA biogenic,in-vitro Cc1ccc(OCc2ccccc2)c(C(=O)/C=C/c2ccc3c(c2)OCCO3)c1 4070530 AFEQCNYIZCSGOL-CSKARUKUSA-N 386.447 5.241 30 50 GKEA Clc1ccc(-c2csc(N/N=C/c3ccc(Br)cc3)n2)cc1 4953848 IUUBQJRLEOAUHC-DJKKODMXSA-N 392.709 5.672 30 50 GKEA O=C1CCC2=C1[C@@H](c1ccc(Br)cc1)c1c(ccc3ccccc13)N2 5067697 QCGHFNYECWEPKQ-FQEVSTJZSA-N 390.280 5.777 30 50 GKEA C#Cc1ccc(C#Cc2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1 169982882 XOLMKMLTVIBISI-UHFFFAOYSA-N 382.623 6.637 30 50 GKEA N#Cc1c(SCc2ccc(Cl)cc2)sc(C(=O)c2ccccc2)c1N 1402682 IQXWIEVGTRJIMO-UHFFFAOYSA-N 384.913 5.379 30 50 GKEA aggregator Oc1ccccc1/C=N/Nc1ncnc2scc(-c3ccc(Cl)cc3)c12 4680573 GVAOYPYDRWJGEJ-NUGSKGIGSA-N 380.860 5.163 30 50 GKEA CC(C)(C)c1cc(/C=N/NC(=S)Nc2ccccc2)cc(C(C)(C)C)c1O 5714758 QGSOWXMFJCBIBB-OEAKJJBVSA-N 383.561 5.308 30 50 GKEA CCOC(=O)c1cc(C#N)c(NCc2cccc(Cl)c2)nc1-c1ccccc1 20365492 QPDXTAARQZQRRF-UHFFFAOYSA-N 391.858 5.062 30 50 GKEA CCCCCCCCCCCCCCCCNC(=O)[C@H]1CCCC[C@@H]1C(=O)O 101622120 VETZLLXJQUEXRH-VXKWHMMOSA-N 395.628 6.475 30 50 GKEA COc1cccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3o2)c1OC 4803353 MMJFNEOIZCOIMJ-SDXDJHTJSA-N 385.419 5.269 30 50 GKEA S=c1[nH]nc(-c2cccc(Cl)c2)n1/N=C/c1ccc(Cl)c(Cl)c1 6191596 WUEHFTDBRWREKB-UFWORHAWSA-N 383.691 5.450 30 50 GKEA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1 252516905 XRXKXXULHUCVCA-DCIYEXMXSA-N 395.631 5.863 30 50 GKEA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O 253534530 LWLNXMRZXSNPHH-LLMOIDGBSA-N 380.576 5.898 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccncc4)c3c2C1 5501462 WVCPWVOBXUXRQP-HURLIOHXSA-N 379.533 5.073 30 50 GKEA Cc1nc(Oc2cccc(NC(=O)c3ccccc3)c2)c(C#N)c(C)c1Cl 6668319 HAEDTBWPVVASJZ-UHFFFAOYSA-N 377.831 5.268 30 50 GKEA C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C 40164545 ZEPNVCGPJXYABB-LOIOQLKMSA-N 396.659 7.475 30 50 GKEA endogenous,in-man CCCCCCCCCCCCC(=O)CCCC(=O)NCCCCCCCC 103000443 HZYXNVVUEULMCE-UHFFFAOYSA-N 395.672 7.514 30 50 GKEA Cc1ccc(C2CC(=O)C(=CNc3ccccc3-c3ccccc3)C(=O)C2)cc1 1217277 KLQCOZVOURCKMF-UHFFFAOYSA-N 381.475 5.674 30 50 GKEA COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2ccccc2C)c1 4279056 TXYWAJAUGJXJBH-SDNWHVSQSA-N 390.410 5.258 30 50 GKEA CC(C)(C)[C@H]1C/C(=C/c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1 253390393 URPRDKNLDCYRPM-UWZSZBQTSA-N 399.361 7.486 30 50 GKEA C=CCc1ccc(OCCCCOc2ccccc2Br)c(OC)c1 4702038 GXOFNVXYGNEQSB-UHFFFAOYSA-N 391.305 5.424 30 50 GKEA CC(C)Cc1c(C#N)c(SCC(=O)c2ccc(Cl)cc2)nc2c1CCCC2 2315008 SUXKLKSPQYFGSU-UHFFFAOYSA-N 398.959 5.659 30 50 GKEA COc1cccc(N/C(S)=N\CCC(c2ccccc2)c2ccccc2)c1 13482593 ZTQVXCWBAVXCSE-UHFFFAOYSA-N 376.525 5.615 30 50 GKEA CC(C=C1SC=C(c2ccccc2)N1c1ccccc1)=Nc1ccc(C)cc1 1857666610 WYESEEZURFRDML-UHFFFAOYSA-N 382.532 7.181 30 50 GKEA O=C1/C(=C/c2ccccc2)S[C@@H]2c3ccccc3C(=O)N2Cc2ccccc21 4108936 OBTIZVGWSIRFCL-OBVMJLIASA-N 383.472 5.312 30 50 GKEA CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C#N)cc1 13833593 KWEQEHOPDHARIA-UHFFFAOYSA-N 385.511 5.469 30 50 GKEA in-vitro Cc1ccc(CN2CCC[C@@H]2c2ccc(C(=O)Nc3cccc(C#N)c3)s2)o1 20907201 MBKHJQPQQWGSST-LJQANCHMSA-N 391.496 5.111 30 50 GKEA C#CC1(OB(OC2(C#C)CCCCC2)OC2(C#C)CCCCC2)CCCCC1 169809990 LHERKSXYIXCMIE-UHFFFAOYSA-N 380.337 5.029 30 50 GKEA CCOC(=O)[C@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1ccc(F)c(Cl)c1 225848087 UVURBEPZXDBOTM-LAUBAEHRSA-N 386.850 5.107 30 50 GKEA CC1=C2CC[C@@H]3[C@H]4CC[C@@H]([C@H](C)CCCC(C)C)[C@]4(C)CC[C@H]3[C@@]2(C)CCC1=O 257350245 VWIGOBCYZDKRDK-WSQGQNLJSA-N 398.675 7.987 30 50 GKEA CCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](CC)C3)cc1 8201100 VWFSGWNXFPMVBL-ZBFHGGJFSA-N 382.529 5.103 30 50 GKEA CCCCCCCCCCCCCCC(=O)C(=O)NCCCC(=O)OCC 43103109 FMFKQXKYWWJNJS-UHFFFAOYSA-N 383.573 5.106 30 50 GKEA in-vitro COC(=O)c1ccc([C@@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1 912728 NGKIFXDWBMJNPB-QHCPKHFHSA-N 399.471 5.340 30 50 GKEA CCCCc1ccc(-c2csc(NC(=O)C[C@H](C)CC(=O)O)c2C#N)cc1 17078522 SRSSOIGXDAVGAV-AWEZNQCLSA-N 384.501 5.069 30 50 GKEA CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC(C)C)C(=O)O 169622512 UMOAAMQGRRCHPA-GJCOWUBNSA-N 395.628 6.639 30 50 GKEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(N(C)C)cc1 6783359 MOFYJUUGFYNJCD-UHFFFAOYSA-N 397.526 5.820 30 50 GKEA Cc1c(C(=O)/C=C\c2ccc(COc3c(Cl)cccc3Cl)o2)cnn1C 6921746 HYDABOHXPYUHMW-HJWRWDBZSA-N 391.254 5.103 30 50 GKEA CCCCCCCC[C@@H](c1nc2ccccc2s1)n1nnc2ccccc21 102997102 WMCBEWGXNHMSHT-FQEVSTJZSA-N 378.545 6.381 30 50 GKEA Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857525355 KVDDTNQRMJYZPQ-VECRKYMBSA-N 380.576 5.724 30 50 GKEA CCn1c(SCc2ccccc2C#N)nnc1-c1cn(CC)c2ccccc12 4758549 IVTLMCWTLDOXNI-UHFFFAOYSA-N 387.512 5.104 30 50 GKEA Cc1sc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)c(C#N)c1-c1ccccc1 6824912 ACLLOECYHICEAT-ZWKOTPCHSA-N 392.911 5.991 30 50 GKEA Cc1c(C(=O)/C=C\c2ccc(COc3ccc(Cl)c(Cl)c3)o2)cnn1C 30851968 NDBIOBJZSNPPHT-VURMDHGXSA-N 391.254 5.103 30 50 GKEA CC[C@H](C)Oc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 4629397 BAGZFKRJSDUEGI-UPCLLVRISA-N 390.527 6.086 30 50 GKEA O=C(/C=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1)c1ccccc1 4919152 IBNOZONAIUHATG-JXMROGBWSA-N 398.212 5.513 30 50 GKEA O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1ccc(F)cc1)Nc1ccccc1N2 856564 FOIUGCMBJJWIKV-CJAUYULYSA-N 384.454 5.805 30 50 GKEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccsc2)C2=C(CC(C)(C)CC2=O)N1 1066184 NMFSZHCMHWNBFU-FQEVSTJZSA-N 399.556 5.228 30 50 GKEA C/C(C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccccc1 4947634 BNBPRQJNNMDNPD-WATSXHCISA-N 398.462 5.509 30 50 GKEA O=C(/C=C/c1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1ccccc1Cl 263640011 SSMYJPRRNFZXLY-KPKJPENVSA-N 387.788 6.317 30 50 GKEA CCCCCCCC/C=C\CCCCCCCCNCCS(=O)(=O)O 64858686 XXWWMPQBFKPUSO-KTKRTIGZSA-N 375.619 5.501 30 50 GKEA in-vitro CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@@H]5O[C@H]5CC[C@]4(C)[C@@H]3CC[C@@]12C 254448146 FVUXRLSHCHFWTB-XASVGHFBSA-N 386.664 7.485 30 50 GKEA Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)s1 1066417 FOFOYQPHUBDCMX-MZNJEOGPSA-N 386.520 6.036 30 50 GKEA N#Cc1c(C(F)(F)F)cc(C2CC2)nc1SCC(=O)c1ccc(Cl)cc1 2863355 ZRFKHUDWVDLYAO-UHFFFAOYSA-N 396.821 5.478 30 50 GKEA N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2c(Cl)cccc2Cl)c1=O 3133090 VFOSRFDVESBRRM-UHFFFAOYSA-N 389.669 5.395 30 50 GKEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(Cl)c1 5100386 SGEKVWNPAIPLCN-QFIPXVFZSA-N 394.902 5.503 30 50 GKEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@@]3(C)C2=O)cn1 20607929 XKRIBCLXBKPPCM-ITHHBNOISA-N 390.527 5.030 30 50 GKEA CCCCCCCCCCCCCCCCNC(=O)[C@@H]1CCCC[C@H]1C(=O)O 101622125 VETZLLXJQUEXRH-FGZHOGPDSA-N 395.628 6.475 30 50 GKEA CCCCOc1ccc(/C=C\C(=O)c2ccc3ccccc3c2OB(F)F)cc1 169806183 GLJVBMHQEMQSLA-GDNBJRDFSA-N 394.226 6.218 30 50 GKEA C=C(C)Cn1c(SCc2ccccc2)nc2sc3c(c2c1=O)CCCC3 985757 AXRQVMHGJRFDFL-UHFFFAOYSA-N 382.554 5.205 30 50 GKEA O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1cccnc1)c1c(ccc3ccccc13)N2 1421741 SLRCJGGZKDHCRA-HOYKHHGWSA-N 392.458 5.786 30 50 GKEA Cc1cc2c(cc1C)N[C@@H](c1cccc3ccccc13)C1=C(CC(C)(C)CC1=O)N2 6897599 GGYOUEFSTAZEFW-SANMLTNESA-N 396.534 6.679 30 50 GKEA FC(F)(F)c1ccc(OC(C(F)(F)F)C(F)(F)F)c(Br)c1 169725678 GQQLWHRLQJUFCG-UHFFFAOYSA-N 391.027 5.340 30 50 GKEA CCOC(=O)[C@H](C#N)C(c1cccc2ccccc12)c1cccc2ccccc12 640735 RRDOGGURDLJRMR-XMMPIXPASA-N 379.459 5.828 30 50 GKEA CCCNC(=O)c1c(/N=C(\O)c2ccccc2Cl)sc2c1CC[C@@H](C)C2 2186026 SKYFMMVJTMKZPD-GFCCVEGCSA-N 390.936 5.302 30 50 GKEA Brc1ccc(/N=N/C(=N/Nc2ccccc2)c2ccccc2)cc1 4566449 IILUTEUHHGMIPG-MTCNYLKESA-N 379.261 6.007 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccccc1[N+](=O)[O-] 5068856 OEELTETXDWEANT-QHCPKHFHSA-N 398.462 5.949 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H]5O[C@@H]5C[C@]4(C)[C@H]3CC[C@@]12C 257355377 AKTPAJMBVLOPJG-LJSWJGITSA-N 386.664 7.485 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C(\C)c4cccs4)c3c2C1 4953898 SKTJZNMZJOLCJL-KIQCMGJBSA-N 398.601 6.130 30 50 GKEA Fc1ccc(-c2nnc(S)n2/N=C/c2c3ccccc3cc3ccccc23)cc1 6231396 CSYVDBQSNYNJRL-AFUMVMLFSA-N 398.466 5.562 30 50 GKEA Cc1sc(NC(=O)c2ccncc2)c(C#N)c1-c1ccc(Cl)cc1Cl 1054351 QKTMYCOMYMSKCX-UHFFFAOYSA-N 388.279 5.549 30 50 GKEA COc1ccc(C(=O)/C=C/c2ccccc2Cl)c(OC(=O)c2ccco2)c1 4184808 JACYTXIGEZKXCN-DHZHZOJOSA-N 382.799 5.057 30 50 GKEA C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](OC(=O)c1ccccc1)c1ccnc2ccccc12 4618458 XOEFQGQIXMPRIN-ASPMUGLBSA-N 398.506 5.029 30 50 GKEA biogenic,in-vitro CCCCCCCCCCCCSC(=S)S[C@](C)(C#N)CCCO 101772370 SAFBIHFUHZPVOZ-IBGZPJMESA-N 389.696 6.713 30 50 GKEA CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1 114643710 AFLFKFHDSCQHOL-IZZDOVSWSA-N 384.497 5.163 30 50 GKEA investigational CCn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1 118915860 RVYRVPOBLIJZMR-AJFKJGJJSA-N 394.603 6.207 30 50 GKEA Cc1ccc2c(-c3ccccc3)nc(N/N=C/c3cccc4cccnc34)nc2c1 408525595 HMHOAJLPDCTOEX-JVWAILMASA-N 389.462 5.599 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1cccc(Cl)c1 2308035 JDUHHCKIUDVELJ-UFWORHAWSA-N 383.691 5.076 30 50 GKEA CCc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2ccc(F)cc2)cc1 4724267 BFFRJZNDJWIWGD-VKAVYKQESA-N 396.465 6.137 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(Br)c1 5090807 WOAGWKCGXQPAPI-HXUWFJFHSA-N 397.316 5.671 30 50 GKEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 18244307 WCUCXSJGCPJFOE-NRFANRHFSA-N 380.513 5.301 30 50 GKEA COc1ccc(OC)c([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c1 727625 FWVSAJAQOABOBG-RUZDIDTESA-N 385.463 5.530 30 50 GKEA CSc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1 2472722 VLCDJXYOZFLDTR-VWLOTQADSA-N 399.559 6.871 30 50 GKEA CCCCCCCCCCCCC/C=C\C(=O)O[C@H](CC(=O)O)C[N+](C)(C)C 32790472 SOYNLLDADLOGAM-RPBSFSNWSA-O 398.608 5.336 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1cc3ccccc3cc1N[C@H]2c1cccc([N+](=O)[O-])c1 712126 RHCBWLYCGVYQIA-DEOSSOPVSA-N 398.462 6.058 30 50 GKEA COc1ccccc1OCCN(C)CCC[C@](C#N)(c1ccccc1C)C(C)C 5712028 BEIFDTVIOMJWGH-RUZDIDTESA-N 394.559 5.212 30 50 GKEA CCCCCCCCCCCCOC(=O)NC(=S)OCc1ccccn1 8384763 USAVBSCVXCQFTJ-UHFFFAOYSA-N 380.554 5.530 30 50 GKEA CCCSc1nc(-c2ccc(OC)cc2)cc(-c2ccccc2OC)c1C#N 37868865 IWLAPPUIGMHZRF-UHFFFAOYSA-N 390.508 5.807 30 50 GKEA CCCCCCCCOc1ccc(OC(=O)c2ccc(CCCCC)cc2)cc1 60290801 ITWWXCLUKGZJRY-UHFFFAOYSA-N 396.571 7.378 30 50 GKEA in-vitro N#Cc1ccccc1C(=O)N1CCC[C@@H](CCc2cccc(C(F)(F)F)c2)C1 71735484 MWOHJXIRJCVSQH-KRWDZBQOSA-N 386.417 5.062 30 50 GKEA COc1ccccc1/C=C\C=Nn1c(S)nnc1-c1ccc(C(C)(C)C)cc1 252429380 IVTVKOFCRNPTJS-ULHFSFPLSA-N 392.528 5.087 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2)n1N=Cc1c(Cl)cccc1Cl 252429400 LEFPZYTXRPRXEN-UHFFFAOYSA-N 383.691 5.076 30 50 GKEA C[C@H]1CC[C@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1 253534757 XRXKXXULHUCVCA-MTRLULKDSA-N 395.631 5.863 30 50 GKEA CN(C)c1ccc(-c2nc3cc(/N=C/c4ccc([N+](=O)[O-])cc4)ccc3o2)cc1 826388 CVAMOBTXTRREQY-OEAKJJBVSA-N 386.411 5.220 30 50 GKEA Cc1cc(NCc2ccc(Cl)c(Cl)c2)n2c(nc3ccccc32)c1C#N 1421411 MMISDNMZMWPFEC-UHFFFAOYSA-N 381.266 5.587 30 50 GKEA CCCCCCCCC(=O)N(c1ccccc1)[C@H]1C[C@H](C)Nc2ccccc21 1816098 ZELOQKDGCNYPGU-RDPSFJRHSA-N 378.560 6.716 30 50 GKEA Clc1ccccc1/C=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 4977341 FAMKOSFTFQJIFQ-XYGWBWBKSA-N 384.870 5.910 30 50 GKEA C#C[C@]1(O)CCC[C@H]2[C@H]3CCc4cc(OC5CCCC5)ccc4[C@@H]3CC[C@]21C 45789192 AQYISEKIHRLDLM-IYMLOVEFSA-N 378.556 5.619 30 50 GKEA in-vitro CCCCCCCCCCCCN(CCCC(=O)OCC)c1ccccc1 101016963 NRZNZCXCIIDEMS-UHFFFAOYSA-N 375.597 6.757 30 50 GKEA Cc1coc(-c2cc(N=C(O)c3cn(C)nc3C3CCCCC3)ccc2C)n1 330105493 JNEVXUHKGCIVHK-UHFFFAOYSA-N 378.476 5.376 30 50 GKEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(C#N)cc1 5175620 FQTVQAFAUZNTAR-XMMPIXPASA-N 399.494 5.111 30 50 GKEA CCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 45789093 MBDSQHSIHDFMSA-IXKNJLPQSA-N 398.587 6.177 30 50 GKEA in-vitro CCCCCCCCc1ccc(-c2ccc(C(=O)OC[C@H](C)CC)cc2)cc1 59845080 UZGDQUWQCZLUPF-OAQYLSRUSA-N 380.572 7.460 30 50 GKEA Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCC[C@@H](C#N)C2)c(C)s1 72419556 XUOYQXDIQLYGFK-KRWDZBQOSA-N 394.519 5.092 30 50 GKEA CCN(CC)CCC[C@@H](C)Nc1c(C#N)c(SC)nc2cc(Cl)ccc12 214080730 QZLYWPGQQOQECT-CQSZACIVSA-N 390.984 5.404 30 50 GKEA CCCCCCCCCCCC(=O)Nc1nc(-c2cc(C)ccc2O)cs1 100733971 GQVZOLQNXWUVRK-UHFFFAOYSA-N 388.577 6.684 30 50 GKEA Cc1cc(OCc2ccccc2)c(C(=O)[C@H]2O[C@H]2c2cc3ccccc3o2)cc1C 945303 YIIFJLLPSIFLFZ-IZZNHLLZSA-N 398.458 5.951 30 50 GKEA COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccnc2)c1 4973588 QDEHNHMNTGVEFI-IQGLISFBSA-N 397.478 5.070 30 50 GKEA O=C(Cc1ccc(Cl)cc1)O[C@@H](C(O)=Nc1ccccc1)c1ccccc1 328592461 QOUIVWCZJKTOBA-OAQYLSRUSA-N 379.843 5.455 30 50 GKEA COc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC 711183 RQSWJOHFOJUOLW-VWLOTQADSA-N 385.463 5.530 30 50 GKEA O=C1C[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@H](c3cccs3)CC2=O)N1 4916002 CJLXPQWQMWMYTE-GXFFZTMASA-N 392.307 5.059 30 50 GKEA C[C@](O)(/C(O)=N/[C@@H]1CCSc2ccccc21)c1ccccc1C(F)(F)F 328589801 GICFUDFLKVGODI-CRAIPNDOSA-N 381.419 5.107 30 50 GKEA N#Cc1sc2nc(-c3ccc(Br)cc3)cc(C(F)(F)F)c2c1N 2408871 KAMHCGCYRFOPAV-UHFFFAOYSA-N 398.207 5.198 30 50 GKEA CC(C)(C)c1ccc(C(=O)Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1 5284312 DRCUYOHCSHEMBA-WOJGMQOQSA-N 384.475 6.099 30 50 GKEA Oc1ccc(/C=N/Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 5893868 SFIURZSUPJVDPT-NUGSKGIGSA-N 380.860 5.163 30 50 GKEA C[C@@H]1[C@H](c2ccccc2)N[C@@H](c2ccccc2)[C@@H](C)C1(O)C#Cc1ccccc1 2573214 JVERHSPATOGMGT-FJIJVGMHSA-N 381.519 5.127 30 50 GKEA CCN(CC)c1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3o2)cc1 4758633 QQDGUNJNESUJKZ-PYCFMQQDSA-N 396.490 6.098 30 50 GKEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(F)c1 5100846 SEONDMUAXCMQED-HSZRJFAPSA-N 392.474 5.379 30 50 GKEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@@H]1c1ccc(F)c(Cl)c1 225848037 UVURBEPZXDBOTM-UTKZUKDTSA-N 386.850 5.107 30 50 GKEA O=C1C[C@H](c2ccccc2)CC2=C1[C@H](c1cccc(F)c1)Nc1ccccc1N2 630999 ZWMXPQJDDQYUEK-CJAUYULYSA-N 384.454 5.805 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1c(Cl)cccc1Cl 2588967 LEFPZYTXRPRXEN-UFWORHAWSA-N 383.691 5.076 30 50 GKEA C=CCc1ccc(OCCCCOc2c(Cl)cccc2Cl)c(OC)c1 4701984 FZKSYOPNZQGQFI-UHFFFAOYSA-N 381.299 5.969 30 50 GKEA Cc1cc(Nc2cc(C3CCCCC3)[nH]n2)nc(Nc2ccc(CC#N)cc2)n1 197971320 LWOHLYNDTCUBIJ-UHFFFAOYSA-N 387.491 5.109 30 50 GKEA COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 1199363 SQBJWHNRKHPMAE-SIBVEZHUSA-N 396.490 5.675 30 50 GKEA CC(C)(C)c1cc(C(F)(F)F)c(C#N)c(SCc2ccc(C(=O)O)cc2)n1 4888863 GUWKQEAQLGZRPY-UHFFFAOYSA-N 394.418 5.260 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc([N+](=O)[O-])cc1 754926 WOSPGTYVLHSBKI-DEOSSOPVSA-N 398.462 6.058 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(C#N)cc1 832965 WXBXSFSCEIBENK-VWLOTQADSA-N 378.475 6.021 30 50 GKEA Cc1ccc(NC(=O)ON=C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)cc1 2901386 DNLZCQWVWYLQAL-UHFFFAOYSA-N 399.277 6.303 30 50 GKEA COc1ccc([C@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 4164433 HOQJDAVLQVTCSY-HSZRJFAPSA-N 376.500 5.534 30 50 GKEA C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CC[C@H](C)C(C)C 33914452 DIPPFEXMRDPFBK-JPWDPSJFSA-N 398.675 7.865 30 50 GKEA biogenic,in-vitro CN(C)c1ccc(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1 100216294 OUERAAOWVRBUAZ-MTDXEUNCSA-N 391.474 6.302 30 50 GKEA N#C[C@]12CCCC[C@@H]1[C@@H](c1ccccc1)[C@H]1CCCC[C@@]1(C#N)N2c1ccccc1 245310978 KTRYHAULWNUHQF-ACFIUOAZSA-N 395.550 6.196 30 50 GKEA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](C(=O)/C=C/O)[C@@]4(C)CC[C@H]32)C1 257346826 AAUWZCZUOUFZBD-VWZRLVCNSA-N 386.532 5.138 30 50 GKEA COc1ccc(C(=O)/C=C/c2cc3ccccc3o2)c(OCc2ccccc2)c1 4012929 ICZMBFLBFVMQAF-WYMLVPIESA-N 384.431 5.917 30 50 GKEA biogenic C=CCC1(O)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)[C@H]1C 17143640 AUYAXWJFEBJXAN-MXKXFIQMSA-N 390.354 5.958 30 50 GKEA Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@@H]1CCCO1 1049281 PBPPASXCOPJRQG-APWZRJJASA-N 389.282 5.075 30 50 GKEA O=C(O)[C@H](C/C(=N/Cc1ccccc1)c1ccccc1)c1c[nH]c2ccccc12 22018013 CNIYRVMZWDGGFK-MONKAWABSA-N 382.463 5.416 30 50 GKEA C[C@@H]1CC/C(=C\c2ccc3ccccc3c2)C(=O)/C1=C/c1ccc2ccccc2c1 102265881 QNLVDFIRFSFTSB-MSAJQZRRSA-N 388.510 7.459 30 50 GKEA Cc1ccc2c(c1)N[C@@H](c1ccc(O)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 5090764 BUBOLLTWIXGDEY-SIBVEZHUSA-N 396.490 5.680 30 50 GKEA CCCCCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1ccnc1C 50860233 VRHUPEKLAIZPJT-UHFFFAOYSA-N 399.542 6.065 30 50 GKEA CN(C(=O)c1csc(-c2ccccc2Cl)n1)c1cc(Cl)ccc1C#N 156808470 IOTAPIMFTQDVCN-UHFFFAOYSA-N 388.279 5.265 30 50 GKEA N#Cc1c(-c2ccc(Cl)cc2)nc(Nc2ccccc2)n(-c2ccccc2)c1=N 252516623 VIXZEIKSWJHDBW-UHFFFAOYSA-N 397.869 5.287 30 50 GKEA CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC(=O)C4=CCCC[C@]4(C)[C@@H]3CC[C@@]12C 257348428 FMYMXBRJEWJNNX-FRSFYPSGSA-N 384.648 7.597 30 50 GKEA OC(=Nc1c[nH]nc1[C@H]1CCCN(c2ccnc3ccccc23)C1)C1CCCC1 330058555 ZDJRSCSKMOOTBW-KRWDZBQOSA-N 389.503 5.120 30 50 GKEA O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1ccsc1)Nc1ccccc1N2 718171 DECVIFBAUGYMJO-QKKBWIMNSA-N 378.522 5.789 30 50 GKEA CCCCCCCCC(=O)N(c1ccccc1)[C@@H]1C[C@H](C)Nc2ccccc21 1816099 ZELOQKDGCNYPGU-GBXCKJPGSA-N 378.560 6.716 30 50 GKEA CC(C)c1ccc(/C=C/C(=O)c2ccc(OC(=O)c3cccs3)cc2)cc1 4118237 KSEDFMYCHKKLSB-VGOFMYFVSA-N 376.477 5.987 30 50 GKEA Cc1ccc(Cl)c2c1S/C(=C1/Sc3c(C)ccc(Cl)c3C1=O)C2=O 4787848 ARWYYCYKOXYUSU-ISLYRVAYSA-N 393.316 6.099 30 50 GKEA Cc1c(Cc2ccc(Cl)cc2)c(-n2ccnc2)n2c(nc3ccccc32)c1C#N 633638 BFZGJTGNKLOLEI-UHFFFAOYSA-N 397.869 5.098 30 50 GKEA COc1ccc([C@@H]2Nc3cc(C)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1OC 709584 NOCGDTJPBHDNOL-QHCPKHFHSA-N 392.499 5.234 30 50 GKEA COc1ccccc1/C=C/C=C1\CCC/C(=C\C=C\c2ccccc2OC)C1=O 4531642 JGQOORHAXOALMY-YLOHAOKXSA-N 386.491 6.036 30 50 GKEA Cc1ccccc1/C(N)=N/OC(=O)N1c2ccccc2Sc2ccccc21 5065161 QBRJYEBDYOZYDN-UHFFFAOYSA-N 375.453 5.055 30 50 GKEA CCCCCCCCOc1cc(CO)c(OCCCCCCCC)cc1CO 100653474 KDFGDJQZGFBTEC-UHFFFAOYSA-N 394.596 6.150 30 50 GKEA CC1(C)OB(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)OC1(C)C 195901374 SBJDOWNOTSFHCV-UHFFFAOYSA-N 382.312 6.277 30 50 GKEA CCCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O 226772785 GUZDXKHXLJQSLH-QFIPXVFZSA-N 395.499 5.339 30 50 GKEA C[C@H](/N=C(/O)CC1CCCCC1)C(=O)N1CCCC[C@@H]1c1nc2ccccc2o1 328770736 CPKGLFDMYNSEQG-QFBILLFUSA-N 397.519 5.197 30 50 GKEA N#Cc1nc(C2CCCCC2)oc1NC[C@H](c1ccc(Cl)cc1)N1CCCC1 1775977263 SLPZNIIOKRQDCT-HXUWFJFHSA-N 398.938 5.496 30 50 GKEA Clc1ccc(/C=N/c2ccc(I)cc2)c(Cl)c1 2143246 YUWBMSWFMGMANQ-CAOOACKPSA-N 376.024 5.349 30 50 GKEA N#C[C@@H](Sc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1Cl 3134254 KYHLQMYFXGDOGH-GFCCVEGCSA-N 397.636 6.418 30 50 GKEA CC(C)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 4538407 PPYHLSBUTAPNGT-BKWLFHPQSA-N 386.576 5.866 30 50 GKEA biogenic,in-vitro O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)Oc2c(Cl)cc(Cl)cc21 299738288 QZKPBBPCKFCKAN-BASWHVEKSA-N 376.022 5.622 30 50 GKEA CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1Cl)C2=O 2062847 MOSKIBAOKQRHQJ-UHFFFAOYSA-N 399.874 5.268 30 50 GKEA CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC 6920371 ZMBHCYHQLYEYDV-UHFFFAOYSA-N 386.645 9.431 30 50 GKEA in-vitro O=C1C=C2CCN(C(c3ccccc3)(c3ccccc3)c3ccccc3)C[C@@H]2S1 71186566 KIURFOBHIAJEED-DEOSSOPVSA-N 397.543 5.253 30 50 GKEA O=C(/C=C/c1ccc(-c2ccc(C(F)(F)F)cn2)cc1)c1ccc(Cl)cc1 263639755 HNAYTNSLJDLKHV-KGVSQERTSA-N 387.788 6.317 30 50 GKEA CSc1ccc(/C=C2\CN(C)C/C(=C\c3ccc(SC)cc3)C2=O)cc1 19833963 MZWLWOCKZOXMAV-KLCVKJMQSA-N 381.566 5.112 30 50 GKEA COc1cccc(C(=O)Oc2ccc(Cl)cc2C(=O)/C=C/c2cccs2)c1 4279027 ZALLQPDTZKNKGA-CMDGGOBGSA-N 398.867 5.525 30 50 GKEA COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccnc1 4973548 OKTWOJXQQNOQNT-CRICUBBOSA-N 397.478 5.070 30 50 GKEA CC[C@@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccc(C)cc3C)c2C#N)C1 5984688 XUBGARVOXUKTSA-JKSUJKDBSA-N 382.529 5.158 30 50 GKEA CCc1ccc(O[C@@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@@H](CC)C3)cc1 8201070 VWFSGWNXFPMVBL-GOEBONIOSA-N 382.529 5.103 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)OCCOCCCC 100460730 NHUXFMNHQIITCP-UHFFFAOYSA-N 384.645 7.608 30 50 GKEA CC(=O)[C@]12CC(C)=C(C)C[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 245295405 DWXXDCFQXAHBDL-WOVHLGJYSA-N 394.599 6.450 30 50 GKEA O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1Cl)CC(=O)N2c1ccccc1 1079448 WCYJSJCWCXMQRV-MRXNPFEDSA-N 386.278 5.521 30 50 GKEA N#Cc1ccc(Nc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1 3041450 WNMSJAIJYVENIS-UHFFFAOYSA-N 382.267 5.283 30 50 GKEA O=C1SC(SCc2ccccc2)=N/C1=C\c1cccc(Br)c1 4952934 OWXFJABSZKQPLY-GDNBJRDFSA-N 390.327 5.353 30 50 GKEA CCn1cc(/C=C2/C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cn1 253534494 BLUXDDQLXIXNPG-HSYDTPDRSA-N 380.576 5.898 30 50 GKEA O=C1/C(=C/c2cccc(OCc3ccc([N+](=O)[O-])cc3)c2)Sc2ccccc21 1198531 YDHLFBGXDIWFJT-BKUYFWCQSA-N 389.432 5.503 30 50 GKEA N#Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1Sc1ccccc1 1383084 MRGHORCMHILFME-UHFFFAOYSA-N 398.409 5.981 30 50 GKEA Cc1ccc([C@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)cc1 4832922 IDRPMEMPDBTVTR-PZJWPPBQSA-N 387.523 5.297 30 50 GKEA O=C1CCCC2=C1[C@@H](c1ccco1)Nc1ccc(C(=O)c3ccccc3)cc1N2 5092525 QHMYZMIWFOFJGF-HSZRJFAPSA-N 384.435 5.096 30 50 GKEA Sc1nnc(-c2ccccc2Cl)n1/N=C/c1cccc(Cl)c1Cl 6192640 BICOQRBSWPYLDY-UFWORHAWSA-N 383.691 5.076 30 50 GKEA CCCCCCCCCC(=O)N[C@@H](Nc1ccccc1)C(Cl)(Cl)Cl 100498110 AKUFSAACBJSLTM-QGZVFWFLSA-N 393.786 6.052 30 50 GKEA Cc1nc(C(C)(C)C)sc1/C(O)=N/[C@H]1c2ccccc2CC12CCOCC2 329621657 RPMWAASARKEHJS-SFHVURJKSA-N 384.545 5.148 30 50 GKEA Oc1ccc2cc(Br)ccc2c1/C=N/Nc1cccc2cccnc12 4991075 QOSLDOWRHNAHNE-FSJBWODESA-N 392.256 5.302 30 50 GKEA CCOc1ccccc1O[C@@H]1CCCC[C@@H]1N(CCC#N)Cc1ccccc1 44125519 RRUIMUSBHYCRSA-FCHUYYIVSA-N 378.516 5.191 30 50 GKEA CCCCCCCCCCCCSCC(=O)Nc1cccc2ccccc12 100310710 AYUVFMNHTPHONW-UHFFFAOYSA-N 385.617 7.432 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccccc1Cl 2695863 KRNKMNMHCNTKFH-UFWORHAWSA-N 383.691 5.076 30 50 GKEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1F 18285321 GXKJKWBMCPABQI-HSZRJFAPSA-N 392.474 5.379 30 50 GKEA C=CCCCCCCOC(=O)C12CC(C(=O)OCCCCCCC=C)(C1)C2 43198593 IIHNSTMFXIWPFN-UHFFFAOYSA-N 376.537 5.516 30 50 GKEA CCCC(=O)c1c(C)cc(C)c([C@@H]2CC(=O)C(/C(CC)=N\OCC)=C(O)C2)c1C 114972048 ZOGDSYNXUXQGHF-AJHWWFRHSA-N 399.531 5.656 30 50 GKEA Cc1cc(OCc2ccccc2)c(C(=O)[C@@H]2O[C@H]2c2cc3ccccc3o2)cc1C 945302 YIIFJLLPSIFLFZ-UIOOFZCWSA-N 398.458 5.951 30 50 GKEA C=CCn1cc(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c2ccccc21 2325822763 NMXFAFGCVCZYKA-UHFFFAOYSA-N 394.902 5.164 30 50 GKEA CC(C)(C)c1ccc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1 2847730 SCBCHAMADMBIGJ-RUZDIDTESA-N 397.543 6.851 30 50 GKEA C/C=C(\C[C@]12C(=O)/C(=C\SCCCC)C[C@H]1C(C)(C)C[C@H]2C)[Si](C)(C)C 169829510 SPYQDOXSJLRYRK-COXPAFBPSA-N 392.725 7.259 30 50 GKEA CC(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)=C1C(=O)c2ccccc2C1=O 2561594 PJWZBFZQMXBTSQ-UHFFFAOYSA-N 399.290 5.489 30 50 GKEA C=CC[C@@H]1C[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)OC1=O 5382818 NLMJQNLDLZJDRX-BWKNWUBXSA-N 398.502 5.503 30 50 GKEA Cc1n[nH]c(=S)n1/N=C/c1ccc(OCc2ccc(Cl)cc2Cl)cc1 6056446 TWRNJZSYIBSWDW-AWQFTUOYSA-N 393.299 5.017 30 50 GKEA CCOc1ccc(/C=C/c2nc(C#N)c(Nc3ccc(OCC)cc3)o2)cc1 6870298 YASFBXZCDRRROM-VGOFMYFVSA-N 375.428 5.258 30 50 GKEA Cc1sc(NC(=O)[C@@H](Sc2ccccc2)c2ccccc2)c(C#N)c1C 687148 OSXCNSSENXLNIB-IBGZPJMESA-N 378.522 5.709 30 50 GKEA C=CCOc1ccc(/C=C2\SC(=S)N(C[C@@H](CC)CCCC)C2=O)cc1 2678024 KJCJVNZYYUOUGC-UYPHOHSBSA-N 389.586 5.669 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](C#N)CC[C@]4(C)[C@@H]3CC[C@@]12C 257348761 IPBLIUKTZDRWCD-VGJOGBNVSA-N 395.675 8.168 30 50 GKEA COc1ccccc1C(=O)Oc1ccc(Cl)cc1C(=O)/C=C/c1cccs1 4833989 NTCYSBZPHDAQAF-MDZDMXLPSA-N 398.867 5.525 30 50 GKEA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@]4(C)[C@H]3CC[C@@]21C 252672791 QNTASHOAVRSLMD-GYKMGIIDSA-N 399.663 7.858 30 50 GKEA in-man O=C1C[C@@H](c2ccco2)CC2=C1[C@@H](c1cccnc1)c1c(ccc3ccccc13)N2 1421744 SLRCJGGZKDHCRA-UUOWRZLLSA-N 392.458 5.786 30 50 GKEA CC(C)CCOc1ccc(C(=O)Nc2sc3c(c2C#N)CC(C)(C)OC3)cc1 2768985 PAINUDHOTVJQRF-UHFFFAOYSA-N 398.528 5.148 30 50 GKEA C=CCc1ccc(OCCOCCOc2ccc(Cl)cc2Cl)c(OC)c1 2985617 XALZUEUDQRIRPD-UHFFFAOYSA-N 397.298 5.205 30 50 GKEA O=C1C[C@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@H](c3cccs3)CC2=O)N1 4913988 YXUCIVWFSUIMOF-NWDGAFQWSA-N 392.307 5.059 30 50 GKEA O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1cccc(Br)c1 5073033 XHCZBACAIYODFH-SDNWHVSQSA-N 393.280 5.924 30 50 GKEA CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccs1 5175567 XPPKOIDBCKBQPJ-NRFANRHFSA-N 394.540 5.547 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccccc1OC(C)=O 101016695 VWLBFBDEWRDFHW-UHFFFAOYSA-N 376.581 7.472 30 50 GKEA Cc1ccc(N=C(c2ccccc2)N(Cc2ccccc2)c2ccccc2)cc1 254834323 ZHGGCXUNKBORLK-UHFFFAOYSA-N 376.503 6.780 30 50 GKEA O=C1CCCC2=C1[C@H](c1cccs1)CC(=O)N2c1ccc(C(F)(F)F)cc1 1079918 HUNDNSHRSQXESW-AWEZNQCLSA-N 391.414 5.295 30 50 GKEA O/C(CCc1ncc(-c2ccc(F)cc2F)o1)=N/[C@H]1CCCCC12CCCC2 328594085 OOYOJJQYSHKGJF-IBGZPJMESA-N 388.458 6.012 30 50 GKEA O=C(Nc1ccc(Cl)c(Cl)c1)ON=C1c2ccccc2-c2ccccc21 2900114 LNBLUXJLCNEKJQ-UHFFFAOYSA-N 383.234 5.975 30 50 GKEA CN(/N=C/c1ccccc1F)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 4595675 PCQKUSDAWPDFHI-YZSQISJMSA-N 382.442 5.420 30 50 GKEA CCC/C(=N\OCC)C1=C(N2CCCC2)C[C@@H](C[C@H](C)SCC)CC1=O 5243676 WKXDDPNDHKTISM-VDWHKPSJSA-N 380.598 5.040 30 50 GKEA Cc1cc(C(F)F)nc(SCc2cn3cc(Cl)cc(Cl)c3n2)c1C#N 6400103 QAURNOUADOUREG-UHFFFAOYSA-N 399.253 5.446 30 50 GKEA C#C[C@]1(O)CCC[C@H]2[C@H]3CCc4cc(OC5CCCC5)ccc4[C@H]3CC[C@]21C 45789187 AQYISEKIHRLDLM-CAKRBILKSA-N 378.556 5.619 30 50 GKEA in-vitro CCCCCCCC(=O)N[C@@H](Nc1cc(C)ccc1C)C(Cl)(Cl)Cl 3122774 ORJJPDCYCQAUET-QGZVFWFLSA-N 393.786 5.888 30 50 GKEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(Cl)cc1 3883281 VTXYDRYEGXEPOA-QUCCMNQESA-N 389.278 5.313 30 50 GKEA in-vitro O=C(/C=C/c1ccc(OC(=O)c2cccs2)cc1)c1ccc2ccccc2c1 5280550 QIZHVBFYHMWNDK-NTEUORMPSA-N 384.456 6.017 30 50 GKEA O=C1/C(=C/c2cn(Cc3ccccc3F)c3ccccc23)Sc2ccccc21 12375609 NGTHXUQNQHZBFR-QRVIBDJDSA-N 385.463 6.158 30 50 GKEA CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@]21C 257347490 JBSSIYVUAQDIMG-MSZUPGKCSA-N 394.643 7.539 30 50 GKEA Cc1ccc2c(c1)N[C@@H](c1ccc(F)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 1215407 VDSJTYGXADMSLC-SIBVEZHUSA-N 398.481 6.114 30 50 GKEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(OCc3cccc4ccccc34)cc2)nc1 4048017 SFOWSFRAUJGEOT-AFUMVMLFSA-N 398.422 5.168 30 50 GKEA C=CCOc1ccccc1CN1CCOc2c(O)cc(-c3cccs3)cc2C1 14997470 ZCQRCHAHMJBZDA-UHFFFAOYSA-N 393.508 5.080 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)C1CC1)[C@@H]2c1cccs1 18116888 WGSFLBVCBPASIR-OAQYLSRUSA-N 392.524 5.301 30 50 GKEA C=C(CCC(=C)COCc1ccc(OC)cc1)COCc1ccc(OC)cc1 43199209 TXCMQJZMVNDUQP-UHFFFAOYSA-N 382.500 5.330 30 50 GKEA FC(F)(F)Oc1ccc(N=C/C=C/Nc2ccc(OC(F)(F)F)cc2)cc1 245239942 HPOQGNPHUPVIGH-JDARKIQSSA-N 390.283 5.812 30 50 GKEA CO/N=C1/C=C2CC[C@@H]3[C@@H]4C[C@@H]5CCCC[C@@]5(C(C)=O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 253507412 CTVOPPAULYUILQ-WUIQRKSISA-N 397.603 6.327 30 50 GKEA biogenic CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 1857525425 LWLNXMRZXSNPHH-RXLFOBMJSA-N 380.576 5.898 30 50 GKEA CC[C@H](C)Oc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 4629399 BAGZFKRJSDUEGI-FYSMJZIKSA-N 390.527 6.086 30 50 GKEA CCC/C(=N\OCC)C1=C(N2CCCC2)C[C@@H](C[C@@H](C)SCC)CC1=O 5243663 WKXDDPNDHKTISM-HYTQKQMHSA-N 380.598 5.040 30 50 GKEA CCC/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccccc1 35653456 CJYWZZQSSVFVSJ-HAVVHWLPSA-N 390.339 6.733 30 50 GKEA CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(C#C[Si](C)(C)C)c(F)cnc21 169794190 DQSQFVRJMSFYEU-UHFFFAOYSA-N 388.679 6.428 30 50 GKEA in-vitro CCOc1cc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)ccc1O 833243 IQDQTMDENMTDBV-RUZDIDTESA-N 385.463 5.618 30 50 GKEA CCc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc(OC)cc(OC)c32)cc1 4794670 GZONZNFLNJIFAX-JOCHJYFZSA-N 391.511 5.467 30 50 GKEA N#Cc1nc(-c2cccc3ccccc23)oc1NC[C@@H]1C[C@H]1c1cccc(F)c1 1775976502 NIXAPPUTVYQPOF-UWJYYQICSA-N 383.426 5.721 30 50 GKEA O=C1C[C@H](c2ccco2)CC2=C1[C@H](c1ccc(Cl)cc1)Nc1ccccc1N2 795671 VZHOTMWUFKXBAK-CMJOXMDJSA-N 390.870 5.913 30 50 GKEA N#Cc1c(NC(=O)c2sc3cccc(F)c3c2Cl)sc2c1CCC2 4750291 JVSIMMPCLKPEOQ-UHFFFAOYSA-N 376.865 5.368 30 50 GKEA Clc1ccc(CN2CCN(/N=C/c3ccc(-c4ccccc4)cc3)CC2)cc1 19791180 LIXNRYYPOAIZAN-NLRVBDNBSA-N 389.930 5.159 30 50 GKEA Cc1nn(C)cc1C(=O)/C=C\c1ccc(COc2cc(Cl)ccc2Cl)o1 30851953 PPYAEABDNRVUBV-VURMDHGXSA-N 391.254 5.103 30 50 GKEA Cc1cccc(/N=C/c2cc(Br)cc(Br)c2O)c1C 86040693 NFJYEBQCYYFJCJ-QGMBQPNBSA-N 383.083 5.285 30 50 GKEA Cc1ccc(CN(Cc2ccco2)c2oc(-c3cccs3)nc2C#N)cc1 170623777 NWGFDXRTCOVZLW-UHFFFAOYSA-N 375.453 5.383 30 50 GKEA N#CCSc1sc(C#N)c(NC(=O)c2ccc(F)cc2)c1-c1ccccc1 4014200 UJJUFSTZXKHSRU-UHFFFAOYSA-N 393.468 5.294 30 50 GKEA C[C@H](/N=C(/O)CC1CCCCC1)C(=O)N1CCCC[C@H]1c1nc2ccccc2o1 328770734 CPKGLFDMYNSEQG-LPHOPBHVSA-N 397.519 5.197 30 50 GKEA CCCCCCCCCCCCC[C@]1(CCCC(=O)O)OCC(C)(C)N1[O] 100127981 PYDZKXQLRMNQFK-JOCHJYFZSA-N 384.581 6.095 30 50 GKEA CC(=O)[C@]12CC(C)=C(C)C[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 245295394 DWXXDCFQXAHBDL-AIRNNFLTSA-N 394.599 6.450 30 50 GKEA Cc1cc(C=C2C(=O)c3ccccc3C2=O)c(C)n1-c1cccc(C(F)(F)F)c1 980616 PPPPGBFWSTUHGB-UHFFFAOYSA-N 395.380 5.576 30 50 GKEA CCCCCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C 103004387 HITMISAYDYAKTA-UHFFFAOYSA-O 394.557 5.917 30 50 GKEA C=C(C)CSc1nc(SCC(=C)C)c2c3c(sc2n1)COC(C)(C)C3 752722 CRPVCZXUSOAMPN-UHFFFAOYSA-N 392.615 5.879 30 50 GKEA N#Cc1c(SCC(=O)c2ccccc2)nc2c(c1-c1cccs1)CCCC2 753977 PUJBNCYXAFJSCI-UHFFFAOYSA-N 390.533 5.536 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2c1ccc2c(c1)OCO2 850323 IESKUCFVRMSCNB-XMMPIXPASA-N 398.462 5.273 30 50 GKEA Cc1nc2cc(/N=C/c3ccc([N+](=O)[O-])o3)ccc2n1-c1ccc(Cl)cc1 4543060 RCGUMRCHIMZRJG-SRZZPIQSSA-N 380.791 5.239 30 50 GKEA Cc1ccc([C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](c2ccc(C(C)(C)C)cc2)C3)cc1 4832920 IDRPMEMPDBTVTR-FPOVZHCZSA-N 387.523 5.297 30 50 GKEA CC(C)N1C/C(=C\c2cccc(Cl)c2)C(=O)/C(=C/c2cccc(Cl)c2)C1 20115389 JHFNEDCOKZSHAV-VNIJRHKQSA-N 386.322 5.754 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccccc1/C=C\C(=O)O 104225377 SHUHQKCLEHGHQP-MRCUWXFGSA-N 388.592 7.645 30 50 GKEA CCn1cc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cn1 1857525339 BLUXDDQLXIXNPG-FENZZGPWSA-N 380.576 5.898 30 50 GKEA CC(/C=N/n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S)=C\c1ccccc1 5665283 ZOTVILGFFUSLAH-IECGRNSXSA-N 376.529 5.843 30 50 GKEA CCCCCCCCCCCCCCCC(=O)n1sc2ccccc2c1=O 101356928 IYEVDGKVRBLUHG-UHFFFAOYSA-N 389.605 7.185 30 50 GKEA CCC(O)=Nc1cccc(C(O)=Nc2cc(Cl)cnc2Br)c1 328594721 AGJUUJILIPSXOT-UHFFFAOYSA-N 382.645 5.132 30 50 GKEA N#Cc1ccc(-c2cccc(C(F)(F)F)c2)n(Cc2cccc(Cl)c2)c1=O 3128327 JYGZBJRJMMHLHQ-UHFFFAOYSA-N 388.776 5.107 30 50 GKEA CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C/C=N/c1ccccc1 16101881 CPRQVGSGJMQBAJ-APZPCHNMSA-N 382.532 6.825 30 50 GKEA C=CCc1ccc(OCCCCOc2ccc(Br)cc2)c(OC)c1 2991428 JQZOSTXJSBARCX-UHFFFAOYSA-N 391.305 5.424 30 50 GKEA CN(/N=C\c1cccc(Cl)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 32691018 GHHYGXXLBBFRSO-ONUIUJJFSA-N 398.897 5.934 30 50 GKEA COc1ccc(-c2c3c(nc4c(C#N)c(C)n(-c5ccccc5)c24)CCC3)cc1 977920 QQNMAYIOHIBRID-UHFFFAOYSA-N 379.463 5.370 30 50 GKEA CC[C@@H](C)Oc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 4614300 RDXMIVZZCZAIAY-VOIUYBSRSA-N 390.527 6.086 30 50 GKEA CCCCCCCCCSc1nc2ccccc2c(=O)n1-c1ccccc1 8398045 QNMAGPHQGHLGOE-UHFFFAOYSA-N 380.557 6.228 30 50 GKEA Cc1ccc(/N=C2\S/C(=C\c3ccccc3C)C(=O)N2c2ccc(C)cc2)cc1 16677440 VZWOVWOAYJNVJP-JTUXUYRKSA-N 398.531 6.420 30 50 GKEA Cc1ccccc1[C@@](C#N)(CCCN1CCN(Cc2ccccc2)CC1)C(C)C 22862083 BRHRMMVVOGSIJY-AREMUKBSSA-N 389.587 5.010 30 50 GKEA O=[N+]([O-])c1ccc(/N=C2/S/C(=N\C3CCCCC3)N2C2CCCCC2)cc1 71770229 BLTCLKLIOVAEOE-OLAQIDGISA-N 386.521 5.653 30 50 GKEA CO[C@@H]1C[C@@H]2C[C@@H]3[C@@H]4C[C@H](C)C5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=C(C)O1 257358132 RWAIOIQFEQSYIM-MGVWIFGZSA-N 384.560 5.657 30 50 GKEA C=CCn1c(SC/C=C/c2ccccc2)nc2sc3c(c2c1=O)CCCC3 2447988 AVTCPAOLXVCBTJ-DHZHZOJOSA-N 394.565 5.328 30 50 GKEA N#Cc1ccc(-c2ccc(F)cc2)nc1OC(=O)c1c(Cl)cccc1Cl 3125650 XIZGCIRQBWKYSQ-UHFFFAOYSA-N 387.197 5.285 30 50 GKEA COc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2ccc(F)cc2)cc1 4725270 MRERAJWRTLAZJW-WJDWOHSUSA-N 398.437 5.583 30 50 GKEA Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccccc1 1049127 FFWHGKJNXRYADL-IBGZPJMESA-N 395.289 6.210 30 50 GKEA Cc1ccccc1-c1cc(C(=O)Nc2sc(C)c(C)c2C#N)c2ccccc2n1 1200229 ZBQMNRAUKGXYQV-UHFFFAOYSA-N 397.503 6.013 30 50 GKEA CC(C)(C)[C@@H]1C/C(=C/c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1 252428279 WPNOEKXQCHCHPF-ICUWXCOMSA-N 399.361 7.486 30 50 GKEA COc1cc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)ccc1O 902582 CCEMVLTVPWKCKA-VWLOTQADSA-N 399.490 5.864 30 50 GKEA biogenic COc1nc(-c2ccc(Br)cc2)cc(-c2ccc(Cl)cc2)c1C#N 2585139 HUEJLSYCABUXFU-UHFFFAOYSA-N 399.675 5.712 30 50 GKEA Cn1c(/N=C/c2sc3ccccc3c2O)nc2ccc(Br)cc21 22781413 QVUNCGSBAHDWGE-DJKKODMXSA-N 386.274 5.007 30 50 GKEA CCOc1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1 1048220 OILBWVRTXSNGNC-UHFFFAOYSA-N 394.511 5.486 30 50 GKEA S=C(N/N=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)Nc1ccccc1 1946285 KMAZSXUSFKKTJV-SRZZPIQSSA-N 390.295 5.574 30 50 GKEA COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccnc2)c1 4973586 QDEHNHMNTGVEFI-CJAUYULYSA-N 397.478 5.070 30 50 GKEA Cc1ccc(/N=C(/S)Nc2ccc(OC(F)F)c(Cl)c2)cc1Cl 8830396 WOPHUIDOSWTDBE-UHFFFAOYSA-N 377.243 5.933 30 50 GKEA COc1ccccc1/C=C/C(=O)c1c(C)nc2cc(C)ccc2c1-c1ccccc1 170620236 WFGYJYNSJRLGTG-JQIJEIRASA-N 393.486 6.423 30 50 GKEA Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)o1 718061 QPOWVLHAWKZWSG-FPTDNZKUSA-N 376.481 5.629 30 50 GKEA Cc1ccc(/N=C(/Nc2ccc(C)cc2)C(c2ccccc2)c2ccccc2)cc1 1590084 FLPFFMDDHHZJOP-UHFFFAOYSA-N 390.530 7.278 30 50 GKEA CC(C)(C)C1C/C(=C\C=C\c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1 4547737 KCIHVQNMKPKFKM-FEQXSOQMSA-N 382.547 7.291 30 50 GKEA CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1 5175569 XPPKOIDBCKBQPJ-OAQYLSRUSA-N 394.540 5.547 30 50 GKEA O=C1/C(=C\C=C\c2ccccc2)S/C(=N/c2ccccc2)N1Cc1cccnc1 101727289 WJYLPPMQSAGZBI-UAOOYYGESA-N 397.503 5.442 30 50 GKEA CC1(C)c2ccccc2-c2ccc(-c3cccc(B4OC(C)(C)C(C)(C)O4)c3)cc21 203000279 YCPMOYROGGGGDR-UHFFFAOYSA-N 396.339 5.959 30 50 GKEA O=C1ON=C(c2ccccc2)/C1=C/c1ccc(-c2ccc(Br)cc2)o1 666975 KJJWPCRUSOFZDL-ATVHPVEESA-N 394.224 5.054 30 50 GKEA CCCCCCCCC(=O)N(c1ccccc1)[C@H]1C[C@@H](C)Nc2ccccc21 1816096 ZELOQKDGCNYPGU-YKSBVNFPSA-N 378.560 6.716 30 50 GKEA COc1ccccc1/C=C/C(=O)c1cc(Cl)ccc1OC(=O)c1cccs1 4833595 GLOFGXXZCUPOJU-CSKARUKUSA-N 398.867 5.525 30 50 GKEA CCCCCCCCCCCCCCCCSc1ccc(C(=O)O)cc1 79316931 PGEKRBLLRYOEES-UHFFFAOYSA-N 378.622 7.958 30 50 GKEA CNc1ccc(Cl)c(C(O)=Nc2nc(-c3cc(C)ccc3OC)cs2)c1 328592673 ZXVPAZGKWDRKQW-UHFFFAOYSA-N 387.892 5.459 30 50 GKEA CCCCCCCCCCCCCCC/C=C\C[C@@](O)(C(=O)O)C(F)(F)F 78506441 QWOSBRRKXXTQJA-UAMJFUFUSA-N 394.518 6.792 30 50 GKEA CCCCCCCCCC[C@@H](C(=O)Oc1ccc(OC)cc1)[n+]1ccccc1 100657924 OZCNHIHOMSVCNJ-QHCPKHFHSA-N 384.540 5.660 30 50 GKEA C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3Cl)o2)SC1=S 1055987 WKNUHMBYKZVFQN-ZROIWOOFSA-N 396.320 5.641 30 50 GKEA C1=C(c2ccccc2)N(c2ccccc2)N=C(/N=C/c2ccc3c(c2)OCO3)S1 2546701 ILAFHBRPGKDMPR-ZVHZXABRSA-N 399.475 5.357 30 50 GKEA N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1S[C@@H]1CCCCC1=O 2838298 BKABCGYPEKWRHR-OAQYLSRUSA-N 390.533 5.953 30 50 GKEA O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@H]1c1ccccc1)c1ccccc1 5596005 DDCCYGYPRUDTEH-FQEVSTJZSA-N 389.838 5.123 30 50 GKEA CC1=C(C(=O)OC2CCCCCC2)[C@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 19972806 GUCJYSBJLHVHEJ-QFIPXVFZSA-N 397.490 5.060 30 50 GKEA CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C(=O)/C=C/O)CC[C@H]32)C1 257346827 AAUWZCZUOUFZBD-ZUNRKGMTSA-N 386.532 5.138 30 50 GKEA O=C1C2=C(Nc3ccccc3S[C@H]2c2ccc(Cl)cc2)c2ccccc21 3684449 TUYBNLOGQYRUGG-QFIPXVFZSA-N 375.880 6.207 30 50 GKEA O=C1/C(=C/Nc2cccc(C(F)(F)F)c2)[C@H](c2ccccc2)c2cccc(F)c21 13397086 CAEYFQZJCKRDNE-ITICKHJUSA-N 397.371 6.169 30 50 GKEA CCCCCCCCCCCCCCCCCC[n+]1ccc(C(N)=O)cc1 100857571 UZEPSOVYMJFANK-UHFFFAOYSA-O 375.621 6.335 30 50 GKEA CCCCCCCCCCCCCCCC(=O)OC[C@@H]1CC[P@](=O)(O)O1 64859231 LJNWYINJKCNEPA-IBGZPJMESA-N 390.501 5.985 30 50 GKEA in-vitro CCCCCCCCCCCCCCCCCCOc1cccc(C(=O)O)c1 100858307 WFSOZFSPIBLCOV-UHFFFAOYSA-N 390.608 8.025 30 50 GKEA Cc1ccc(S(=O)(=O)Nc2ccccc2N=Cc2ccc(Cl)cc2)cc1 254488196 IRBCNWCDLIIFLC-UHFFFAOYSA-N 384.888 5.200 30 50 GKEA Cc1ccc(Oc2ccc(CNc3oc(-c4cccnc4)nc3C#N)cc2)cc1C 1857800560 FFDLZIJIPQIPGF-UHFFFAOYSA-N 396.450 5.630 30 50 GKEA Cc1sc(NC(=O)c2ccc(COc3ccc(Cl)cc3)o2)c(C#N)c1C 2463960 AZIOFWZUGYYQGR-UHFFFAOYSA-N 386.860 5.314 30 50 GKEA C/[S+]=c1\nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)sc2c1CCCC2 5284246 MEDVMKVQQOFRMB-UHFFFAOYSA-N 386.650 6.528 30 50 GKEA C=CCn1c(SCCCC)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2 1823371 QPMLYPXHSWZKFJ-UHFFFAOYSA-N 394.584 5.747 30 50 GKEA biogenic Cc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccccc1)C2 709529 GJZHLJMWIVFNSU-NIYFSFCBSA-N 380.491 5.975 30 50 GKEA Cc1ccc(-c2nnc(SCc3ccccc3C#N)n2-c2ccccc2)cc1 5069361 COONKWRYPLNJBW-UHFFFAOYSA-N 382.492 5.407 30 50 GKEA Cc1ccc(C)c(/C=C2\SC(=S)N(/N=C/c3cc(C)ccc3C)C2=O)c1 15016598 IOCQYJQKJCVAGS-TZRLVWCCSA-N 380.538 5.156 30 50 GKEA COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccccn2)cc1 5137254 GBAAEFXMKIWZKF-CRICUBBOSA-N 397.478 5.070 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1cccc3ccccc13)C1=C(CC(C)(C)CC1=O)N2 6897604 GGYOUEFSTAZEFW-AREMUKBSSA-N 396.534 6.679 30 50 GKEA C(=N/N1CCN(Cc2cccc3ccccc23)CC1)\c1cccc2ccccc12 19833143 MNVTVMZNVKBHBQ-ZXVVBBHZSA-N 379.507 5.145 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccs1)C2=O 245241554 IWWSCPLMANPYFX-DGLNJNITSA-N 382.569 5.634 30 50 GKEA N#Cc1ccc2ccn(CC(=O)Nc3cc(Cl)c(Cl)cc3Cl)c2c1 2134791412 ANDLJDGXFOWJII-UHFFFAOYSA-N 378.646 5.112 30 50 GKEA Cc1cccn2c(=O)c(/C=N/c3ccc(Cl)cc3)c(Nc3ccccc3)nc12 2300491 KVCZZGPZZFIDQI-ZVHZXABRSA-N 388.858 5.151 30 50 GKEA O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@H](c1cccnc1)Nc1ccccc1N2 4973573 OWVQFWZYKUIPPK-XDHUDOTRSA-N 385.442 5.200 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(Cl)c1Cl 18181443 XQQHNHILUJTGTP-HXUWFJFHSA-N 387.310 6.215 30 50 GKEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1F 18285316 GXKJKWBMCPABQI-QHCPKHFHSA-N 392.474 5.379 30 50 GKEA CCCCCCCCCCCCCCCC[C@@](C)(C(=O)O)S(=O)(=O)O 101015782 WYHFUDMICVSSBD-IBGZPJMESA-N 378.575 5.589 30 50 GKEA Cc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)n(C)n1 253505272 FNOSBAZDWKDDHT-WCXPAWFCSA-N 380.576 5.724 30 50 GKEA Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2F)C3)cc1 672627 NELUQOAPNAPINQ-DWXRJYCRSA-N 398.481 6.114 30 50 GKEA Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 709504 ANMLZPLSKAQSBD-FNZWTVRRSA-N 380.491 5.975 30 50 GKEA COc1ccc(/C=N/Nc2ncnc3scc(-c4ccc(Cl)cc4)c23)cc1 5670359 GKDUCRRQXGELGU-YSURURNPSA-N 394.887 5.466 30 50 GKEA C/C(C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl)=C\c1ccccc1 252429388 JQXDYQFTWGWCPV-XYOPEGKRSA-N 389.311 5.478 30 50 GKEA CCn1cc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c(C)n1 252627515 RVYRVPOBLIJZMR-AJYMAECWSA-N 394.603 6.207 30 50 GKEA C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 1857795325 XRXKXXULHUCVCA-NCJHDRGMSA-N 395.631 5.863 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2c1ccc([N+](=O)[O-])cc1 1174247 HFGVGOYCAPGWAA-QHCPKHFHSA-N 399.450 5.453 30 50 GKEA N#Cc1c(SCc2ccccc2Cl)sc(C(=O)c2ccccc2)c1N 1402683 VUUZVGKNQLHLEF-UHFFFAOYSA-N 384.913 5.379 30 50 GKEA CCOc1ccc(/C=N/Nc2nc(-c3ccc(C)cc3)nc3ccccc23)c(O)c1 4989718 IPDNQLPBFQNKCL-MFKUBSTISA-N 398.466 5.156 30 50 GKEA CCCC[C@@H](c1cccnc1)N(C)C(=O)c1cccc(-c2ncccc2C#N)c1 426489356 KGURGCKXEXWNFH-QFIPXVFZSA-N 384.483 5.019 30 50 GKEA CC1CCN(c2oc(-c3ccc(COc4ccccc4Cl)o3)nc2C#N)CC1 1775964947 NCIDIMJWPNQFJD-UHFFFAOYSA-N 397.862 5.275 30 50 GKEA O=C1C(Cl)=C(Nc2ccc(Oc3ccccc3)cc2)C(=O)c2ccccc21 2507264 MCAILCSAALHVMI-UHFFFAOYSA-N 375.811 5.420 30 50 GKEA CCCCCCCc1ccc(-c2nnc(C3CCC(CCCC)CC3)o2)cc1 8435481 AMQDYLVNHDQQON-UHFFFAOYSA-N 382.592 7.714 30 50 GKEA CCCCCCCCCCCCCCCC[C@](C)(C(=O)O)S(=O)(=O)O 101015777 WYHFUDMICVSSBD-LJQANCHMSA-N 378.575 5.589 30 50 GKEA CCCCCCCCCCCCCCCCCCOc1cccc([N+](=O)[O-])c1 101016492 YCQBXAOZZKJMEX-UHFFFAOYSA-N 391.596 8.235 30 50 GKEA O=C(Cc1ccc(Cl)cc1)O[C@H](/C(O)=N/Cc1ccccc1)c1ccccc1 328592365 DZONMIMVJLKITR-QFIPXVFZSA-N 393.870 5.324 30 50 GKEA Cc1ccccc1NC(=O)c1c(C)[nH]c(=S)c(C#N)c1-c1cccc(F)c1 1066277 OMVXHBAWMODLGK-UHFFFAOYSA-N 377.444 5.291 30 50 GKEA O=C1C[C@@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4915986 CJLXPQWQMWMYTE-MFKMUULPSA-N 392.307 5.059 30 50 GKEA O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2 4973572 OWVQFWZYKUIPPK-BXKMTCNYSA-N 385.442 5.200 30 50 GKEA CC(C)N1C/C(=C\c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1 25760065 WVBVUNNSUHZKDU-GDAWTGGTSA-N 386.322 5.754 30 50 GKEA N#Cc1ccccc1Sc1ccccc1C(=O)Nc1cccc(C(F)(F)F)c1 1382437 RNCREIPODMLXOZ-UHFFFAOYSA-N 398.409 5.981 30 50 GKEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccncc2)cc1 4281044 PLLUJKZTUUWJBV-UQBPGWFLSA-N 381.479 5.370 30 50 GKEA CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccco1 5175447 DUJNPJXXGCYMNT-QHCPKHFHSA-N 392.499 5.469 30 50 GKEA C(=N\Nc1nc(-c2ccccc2)cs1)\c1cccc(OCc2ccccc2)c1 31854359 MRZREOZKKIJMBM-IWIPYMOSSA-N 385.492 5.835 30 50 GKEA CC1CCN(C/C(O)=N/c2ncc(Cc3cccc4ccccc34)s2)CC1 49713837 QAPGNWLOFCUILH-UHFFFAOYSA-N 379.529 5.207 30 50 GKEA Cc1cccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccc(C)c2)c1 328590482 MFUMKMSUQKHKOC-CCEZHUSRSA-N 378.475 6.052 30 50 GKEA C=CCn1c(SCc2c(Cl)cccc2Cl)nnc1-c1ccncc1 2448127 IOEIBGVZMMGCBR-UHFFFAOYSA-N 377.300 5.125 30 50 GKEA CCCOc1ccc([C@H]2C3=C(CCCC3=O)Nc3ccc4nc(C)ccc4c32)cc1 4185058 ZEKUWMZXYJAQIG-XMMPIXPASA-N 398.506 5.897 30 50 GKEA Cc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(C)cc3)C2=O)cc1 4547593 UDIPMSFRHNKZCS-CTVDDJEBSA-N 393.530 5.855 30 50 GKEA CCCCOc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 4614137 ZURYUISJMNACHP-DEOSSOPVSA-N 390.527 6.087 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(O)c(O)c1 754927 PGVDUACKRTUDIA-XMMPIXPASA-N 385.463 5.561 30 50 GKEA CCOc1ccc(/C=C2/C[C@@H](CC)C/C(=C\c3ccc(OCC)cc3)C2=O)cc1 252514744 DBKQCMQFPJSIHK-PAIZGFOESA-N 390.523 6.340 30 50 GKEA Cc1ccc([C@@H](CNc2oc(C3CCCCC3)nc2C#N)N2CCCC2)cc1 1775976264 KXXVZCSAZLKHHZ-OAQYLSRUSA-N 378.520 5.151 30 50 GKEA N#Cc1nc(C2CCCCC2)oc1NC[C@@H](c1ccc(Cl)cc1)N1CCCC1 1775977255 SLPZNIIOKRQDCT-FQEVSTJZSA-N 398.938 5.496 30 50 GKEA CCOC(=O)c1cc(C#N)c(Sc2ccc(Cl)cc2)nc1-c1ccccc1 3104571 KMUCVAMGHRAHGX-UHFFFAOYSA-N 394.883 5.602 30 50 GKEA FC(F)(F)c1ccccc1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S 6192409 UTJFMWHXGLOIQN-ZVBGSRNCSA-N 382.798 5.162 30 50 GKEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1)C(=O)C[C@H]2c1ccc(Cl)cc1 1079566 SXHQKGOXDJUFCJ-SFHVURJKSA-N 397.877 5.643 30 50 GKEA Cc1ccc(/C=N/c2sccc2C(=O)Nc2ccc(Cl)c(Cl)c2)cc1 6788064 UWKYTUPYDQMAMA-SSDVNMTOSA-N 389.307 6.366 30 50 GKEA CC(C)(C)c1ccc(-c2[nH]c(Nc3ccc(Cl)cc3)nc(=O)c2C#N)cc1 167669168 VUZBEMNOFGZIRW-UHFFFAOYSA-N 378.863 5.003 30 50 GKEA O=C1CCCC2=C1[C@@H](c1ccccc1C(F)(F)F)Nc1ccc3ncccc3c12 924080 PPTDQWOCDLUAMI-JOCHJYFZSA-N 394.396 5.927 30 50 GKEA COc1ccc(/C=C2/C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)cc1 253500709 LJUDTXPEYPVAHO-XRUYOZPQSA-N 392.583 6.690 30 50 GKEA biogenic Cc1ccc2nc(-c3ccc(/N=C/c4c(O)ccc5ccccc45)cc3)sc2c1 3129918 NESJLBTVAXYFIG-CVKSISIWSA-N 394.499 6.881 30 50 GKEA Cc1ccc(-c2nc3sccn3c2/C=C/C(=O)c2ccc(Cl)cc2)cc1 4003174 KCTFNKVKBVIJSO-ZHACJKMWSA-N 378.884 5.921 30 50 GKEA CC1(C)CC(=O)C2=C(O1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(Cl)cc1 4706630 GRFIVDAFCHAHRZ-JOCHJYFZSA-N 389.882 6.139 30 50 GKEA Oc1ccc(Cl)cc1/C=N/Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F 5034745 GDSHUSAFCQQYRY-QFSHWATDSA-N 386.654 5.067 30 50 GKEA CCCCCCCCCCCCCCCC(=O)Nc1c(C)cccc1Cl 100970888 YFEOJMIWHAOAJB-UHFFFAOYSA-N 380.016 8.068 30 50 GKEA CC(C)(C)C1C/C(=C\c2ccc(Cl)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1 4547733 WPNOEKXQCHCHPF-KLCVKJMQSA-N 399.361 7.486 30 50 GKEA ClC(=C\c1ccccc1)/C=N/N1CCN(Cc2cccc3ccccc23)CC1 19773255 UDYPPZIJZOYFEZ-QPFIVIFOSA-N 389.930 5.223 30 50 GKEA C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1ccccc1O 2851449 FPQNFYFCACHUCY-UHFFFAOYSA-N 392.311 5.436 30 50 GKEA CCCCCCCCCCOCn1c(=N)n(Cc2ccccc2)c2ccccc21 100465086 RFWVEYRHQMPXMM-UHFFFAOYSA-N 393.575 6.085 30 50 GKEA CC[C@H]1C/C(=C/c2ccc(SC)cc2)C(=O)/C(=C/c2ccc(SC)cc2)C1 251560842 ILFHXODWIJSRCM-UNDQBAIOSA-N 394.605 6.987 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]45O[C@@H]4CCC[C@]5(C)[C@H]3CC[C@@]12C 257350609 YSHCPAAHOVSKSB-CEWZFQPKSA-N 386.664 7.629 30 50 GKEA COc1ccc([C@@H]2Nc3cc(C)c(C)cc3NC3=C2C(=O)CC(C)(C)C3)cc1 4164432 HOQJDAVLQVTCSY-QHCPKHFHSA-N 376.500 5.534 30 50 GKEA C[Si](C)(C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F 169814650 ODTAEWBRVWUNJK-UHFFFAOYSA-N 396.194 5.439 30 50 GKEA Cc1ccc2c(-c3ccccc3)c(C(=O)/C=C/c3cccc(Cl)c3)c(O)nc2c1 170620048 DSWDQDFUGUZFPB-ACCUITESSA-N 399.877 6.465 30 50 GKEA N#CCc1c[nH]c2ccc(OCc3cc(-c4cccc(F)c4F)ccc3F)cc12 1875358510 YKLNVFLCHMAJBG-UHFFFAOYSA-N 392.380 5.897 30 50 GKEA CCCCCCCCn1cc(CC(N)=O)c2cc(-c3cccc(C)c3)ccc21 14208731 QIXBOOVPFRZHQQ-UHFFFAOYSA-N 376.544 6.005 30 50 GKEA in-vitro CCCCCCCCCCCCCNCCCCCCCCCCCCC 59339614 PZFYOFFTIYJCEW-UHFFFAOYSA-N 381.733 9.198 30 50 GKEA CCCC(=O)C1=C(Nc2ccccc2OC)C[C@H](C[C@H](C)SCC)CC1=O 104424005 HIXRKZZWRLVSQM-HOTGVXAUSA-N 389.561 5.241 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@]12C 257157306 QNTASHOAVRSLMD-HLLWUBBWSA-N 399.663 7.858 30 50 GKEA CCCCCCCC(CCCCCCC)COS(=O)(=O)c1ccccc1 101016617 SWNTZERYKZBPSF-UHFFFAOYSA-N 382.610 6.729 30 50 GKEA CCC[C@@H]1/C(=N\O)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@@H]1c1ccc(Cl)cc1 138828720 WETLHCJOVDJFEY-WLFNVSJFSA-N 391.342 6.262 30 50 GKEA CCCCCCC[C@H]1CC[C@H](C(=O)Oc2ccc3cc(C#N)ccc3c2)CC1 299738077 RZGKNDCVGRQQNS-XUTJKUGGSA-N 377.528 6.784 30 50 GKEA N#Cc1ccc(NC[C@@]2(Cc3ccccc3)C=CCCC2)c(Br)c1 2325817735 RGPYVDWGKVSOFB-NRFANRHFSA-N 381.317 5.702 30 50 GKEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(Cl)cc2)C[C@@H]1c1ccc(Cl)cc1 3883280 VTXYDRYEGXEPOA-UYAOXDASSA-N 389.278 5.313 30 50 GKEA in-vitro Cc1c(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cnn1C 253508371 FHBPPNPYHCJYHP-NKMPTZFRSA-N 380.576 5.724 30 50 GKEA C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C)C(C)C 1501007352 INDVLXYUCBVVKW-CTQCBFBWSA-N 398.675 7.555 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2c1cccc([N+](=O)[O-])c1 1102349 PRDXGRWAMLLMHF-QHCPKHFHSA-N 399.450 5.453 30 50 GKEA O=C(/C=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc(Br)cc1 5061132 IPJBEYMNCBXNPW-CSKARUKUSA-N 398.212 5.513 30 50 GKEA CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12 17596232 YZWBXGMMZOEBAN-UHFFFAOYSA-N 398.635 7.308 30 50 GKEA endogenous,in-man CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cc4ccccc4o3)c2C#N)C1 2844603 JSPJEXYEEXZSPW-AWEZNQCLSA-N 378.497 5.769 30 50 GKEA Cc1ccc(Nc2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n23)cc1C 4674551 FQBUJVFNYWPQFQ-UHFFFAOYSA-N 396.538 6.617 30 50 GKEA Cc1ccc2c(-c3ccccc3)c(C(=O)/C=C/c3ccccc3C)c(C)nc2c1 170618929 YZXKKKKFUSZSOZ-JQIJEIRASA-N 377.487 6.723 30 50 GKEA S=c1[nH]nc(C2CCCCC2)n1/N=C/c1cccc(Oc2ccccc2)c1 2700081 WFIRVKGWCKVHRG-PXLXIMEGSA-N 378.501 5.663 30 50 GKEA CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1 4235575 HXCILVUBKWANLN-UHFFFAOYSA-N 385.575 5.954 30 50 GKEA fda Cc1cccc(NC(=O)C2=CC(=O)C[C@@H](c3ccc(Cl)cc3Cl)O2)c1C 5711205 KJPHOXPHFAFMAH-SFHVURJKSA-N 390.266 5.163 30 50 GKEA Cc1ccc(-c2cc(C(=O)Nc3sc(C)c(C)c3C#N)c3ccccc3n2)cc1 1200401 GIUXRCPNILOYDP-UHFFFAOYSA-N 397.503 6.013 30 50 GKEA C=CCNc1cc(CSC)nc(SCc2ccc(Cl)cc2Cl)n1 4013271 HPOWEOXMXAMZDA-UHFFFAOYSA-N 386.373 5.537 30 50 GKEA CC[S@@](=O)CCSc1nc(-c2cccs2)cc(-c2ccccc2)c1C#N 4978381 RXFSFFRGPXDAEV-SANMLTNESA-N 398.578 5.209 30 50 GKEA O=C(/C=C/c1ccccc1Cl)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 5277821 XPXQJILQKJKDJD-NTEUORMPSA-N 397.257 6.109 30 50 GKEA CCOc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(Cl)c(Cl)c2)c1 5900770 JVHMPCDWNCLQFU-KEBDBYFISA-N 393.299 5.195 30 50 GKEA CCn1c2ccccc2c2cc(/N=C/c3c(O)c4ccccc4oc3=O)ccc21 823584024 KBJXRFAMOJEOID-AFUMVMLFSA-N 382.419 5.377 30 50 GKEA N#C[C@H](C(=O)c1ccc2c(c1)CCC=C2)c1nc(-c2c(F)cccc2F)cs1 2325866734 YAJRPSGDVCBHGT-MRXNPFEDSA-N 392.430 5.538 30 50 GKEA Cc1ccc2c(Cl)c(C(=O)Nc3sc4c(c3C#N)CCCC4)sc2c1 2764475 KOCLHCOPIDGZCA-UHFFFAOYSA-N 386.929 5.927 30 50 GKEA Cc1nc2c(-c3ccccc3)c(C)nn2c(SCC#N)c1Cc1ccccc1 5576673 BYCGDOQQBGVMRW-UHFFFAOYSA-N 384.508 5.220 30 50 GKEA CC(C)c1ccc(/C=N/n2c(S)nnc2-c2ccc(Cl)cc2Cl)cc1 5690139 LSTAFZNYHVLUKT-UFFVCSGVSA-N 391.327 5.546 30 50 GKEA C=C1[C@@H]2CC[C@H]3[C@](CC[C@@H]4C(C)(C)[C@@H](O)CC[C@]43C)(C2)[C@@H]1OC(=O)/C(C)=C/C 257347147 VONUYFLABDZCHJ-LIGFCMBJSA-N 386.576 5.434 30 50 GKEA CSc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1 2999962 FCBZJEZONDCHHV-RUZDIDTESA-N 399.559 6.871 30 50 GKEA O/N=C(/Cc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1 221538948 YDRVRPYOMAQLFQ-UUYOSTAYSA-N 383.584 5.482 30 50 GKEA COc1cc(N=C(O)[C@@H]2CC23CCCC3)ccc1N=C(O)[C@@H]1CC12CCCC2 329231824 KWHOZVOMCKANCN-IRXDYDNUSA-N 382.504 6.032 30 50 GKEA Cc1ccc(C(=O)Oc2ccc(C(=O)/C=C/c3ccccc3Cl)cc2)cc1 5217367 FPTJPOYJABCQKM-NTCAYCPXSA-N 376.839 5.764 30 50 GKEA Cc1c(C(=O)/C=C\c2ccc(COc3cc(Cl)ccc3Cl)o2)cnn1C 30851949 YFCOLMDMLSIGEN-VURMDHGXSA-N 391.254 5.103 30 50 GKEA O=C(Nc1ccccc1)c1ccccc1/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 669905 DDDCUOBLTKUYKH-LPYMAVHISA-N 379.803 5.251 30 50 GKEA CSc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)cc1 687253 FEDZVYHOFKSNNL-UHFFFAOYSA-N 395.568 5.382 30 50 GKEA O=C1CCCC2=C1[C@H](c1ccco1)Nc1ccc(C(=O)c3ccccc3)cc1N2 5092522 QHMYZMIWFOFJGF-QHCPKHFHSA-N 384.435 5.096 30 50 GKEA C=CCn1cc(/C=N/c2sccc2C(=O)NCc2ccco2)c2ccccc21 6317580 SCGPXQBPMFNTFS-ZMOGYAJESA-N 389.480 5.162 30 50 GKEA C=C(C)C(=O)OCCCCCCCCCCCCCCCCCCCCCC 86052005 OCDWICPYKQMQSQ-UHFFFAOYSA-N 394.684 8.928 30 50 GKEA CCCCCCCCCCCCC[C@@]1(CCCC(=O)OC)OCC(C)(C)N1[O] 100406565 XKWHHWBOJRTEHX-QHCPKHFHSA-N 398.608 6.183 30 50 GKEA FC(F)(F)Oc1ccc(N=C/C=C\Nc2ccc(OC(F)(F)F)cc2)cc1 245239944 HPOQGNPHUPVIGH-KKVFSJCHSA-N 390.283 5.812 30 50 GKEA Oc1cc(/N=C/c2cc(Cl)cc(Cl)c2O)ccc1-c1nc2ccccc2o1 1051358 UYEKWUKSGINYMP-AUEPDCJTSA-N 399.233 5.963 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1/N=C/c1ccc(Cl)cc1 6191825 BMWBHBJCOPVMHM-UFWORHAWSA-N 383.691 5.076 30 50 GKEA C=C[C@@H]1Oc2ccc([N+](=O)[O-])cc2NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2 899045 WWCNDPKLTWGVMS-IBGZPJMESA-N 396.487 5.220 30 50 GKEA Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)s1 1066421 FOFOYQPHUBDCMX-XDHUDOTRSA-N 386.520 6.036 30 50 GKEA CCOC(=O)c1c(NC2=CC(=O)C[C@H](c3ccccc3)C2)sc2c1CCCC2 1445987 VFIFMHORVCJYFT-MRXNPFEDSA-N 395.524 5.246 30 50 GKEA CCC[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]34CCC(=O)O4)[C@@H]21 13829445 MOFIIHQCTIJVBB-JEHIOXJOSA-N 384.560 5.620 30 50 GKEA in-vitro Cc1ccc(/N=C2\NC(=O)/C(=C/c3c(F)cccc3Cl)S2)cc1Cl 15016539 HYSKWQCBKJQZKG-NVNXTCNLSA-N 381.259 5.333 30 50 GKEA Cc1ccc(Nc2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n23)cc1 17179911 KOXWRYKJIMOLTH-UHFFFAOYSA-N 382.511 6.308 30 50 GKEA CCOc1ccccc1/C=N/n1c(-c2ccc(C(C)(C)C)cc2)n[nH]c1=S 2366610 ONMNLXSARRAYGC-HYARGMPZSA-N 380.517 5.186 30 50 GKEA CC[C@@H](C)c1ccc(N/C(S)=N/C2CCN(Cc3ccccc3)CC2)cc1 8682748 IHLQVRGYCNKFET-GOSISDBHSA-N 381.589 5.562 30 50 GKEA CN(c1ccccc1)c1ccc(/C=N/N=c2\[nH]c(-c3ccccc3)cs2)cc1 9111160 WLPHDQKRYMMEAG-LFVJCYFKSA-N 384.508 5.446 30 50 GKEA CCCCCCCCCCCCCCCCCC(O)(CCCC)CCCC 101016547 VMPLDNCGIMSNOZ-UHFFFAOYSA-N 382.717 9.359 30 50 GKEA C=CC/N=c1/sc(C)c(-c2ccc(OC)cc2)n1-c1cccc2ccccc12 102265015 QFHVOTZJXONXRZ-OCOZRVBESA-N 386.520 5.763 30 50 GKEA CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N 751753 JBJMSTRDPYODLV-UHFFFAOYSA-N 376.481 5.416 30 50 GKEA COc1ccc([C@H](c2ccc(Cl)cc2)[C@@H](C#N)c2ccc(Cl)cc2)cc1 3086246 SPFDCCGTBRZWAV-VXKWHMMOSA-N 382.290 6.441 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)CC(=O)c1ccccc1 85772987 LRQGFQDEQPZDQC-UHFFFAOYSA-N 386.620 8.090 30 50 GKEA endogenous,in-man C/C=C(\C[C@]12C(=O)/C(=C/SCCCC)C[C@H]1C(C)(C)C[C@H]2C)[Si](C)(C)C 169829508 SPYQDOXSJLRYRK-DLRUCAJPSA-N 392.725 7.259 30 50 GKEA CCCCCCCCCCCC(=O)NC(=S)Nc1ccc2ccccc2c1 100971457 UBTRNYDBOADCHD-UHFFFAOYSA-N 384.589 6.574 30 50 GKEA C[C@@H](Nc1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N)c1ccccc1 2865653 WKFWDIBLNBZXMG-GOSISDBHSA-N 395.462 5.965 30 50 GKEA COc1cccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccncc2)c1 4973556 MFAWMWGIMDIRIC-IQGLISFBSA-N 397.478 5.070 30 50 GKEA Cc1nn2c3ccccc3n(C)c2c1C(=O)/C=C/c1ccc(Cl)cc1Cl 5048588 FGEITZJIKFDCDH-CSKARUKUSA-N 384.266 5.337 30 50 GKEA C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1cccc2ccccc12 19833910 ATMAPJUKGVKPJL-XIEYBQDHSA-N 377.919 5.035 30 50 GKEA CCN(CC)c1ccc(/C=N/c2ccccc2C(=O)Nc2ccccc2)c(O)c1 669901 DCNSBLZLNKQIFF-KOEQRZSOSA-N 387.483 5.241 30 50 GKEA O=C1C(Br)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1 1617990 DBJSHCMPSZHIQH-UHFFFAOYSA-N 387.276 5.986 30 50 GKEA O=C1CCC2=C1[C@H](c1ccc(Br)cc1)c1c(ccc3ccccc13)N2 5067701 QCGHFNYECWEPKQ-HXUWFJFHSA-N 390.280 5.777 30 50 GKEA CCn1cc(C(=O)/C=C/c2ccc(COc3ccc(F)cc3Cl)o2)c(C)n1 6490235 ODLGQINEQPXHIR-BQYQJAHWSA-N 388.826 5.072 30 50 GKEA O=C1CCCC2=C1[C@@H](c1ccco1)N(C(=O)Nc1ccccc1)c1ccccc1N2 9264212 SCDXXIXSYNURKT-HSZRJFAPSA-N 399.450 5.492 30 50 GKEA Cc1ccc(C/N=C/c2ccc(O)c(Cc3c(F)cccc3Cl)c2O)cc1 1387849 OOHMOFWXZVUGIU-DHRITJCHSA-N 383.850 5.409 30 50 GKEA Cc1ccccc1[C@](C#N)(CCCN(C)Cc1ccc(N(C)C)cc1)C(C)C 5571334 MLLGTCLDZBGQAZ-VWLOTQADSA-N 377.576 5.391 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1ccc2c(c1)OCO2 647653 OSSYWOWQEYISMM-HSZRJFAPSA-N 397.474 5.769 30 50 GKEA C(=N/Nc1nnc2c(n1)[nH]c1ccccc12)\c1c2ccccc2cc2ccccc12 4577523 LYLYZHMBBJPZAT-AFUMVMLFSA-N 388.434 5.259 30 50 GKEA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(F)cc3)C[C@H]12 252430982 XDSUORUHJZFDRR-RRDIPMHDSA-N 390.498 5.953 30 50 GKEA COc1ccc([C@@H]2CCCN2C(O)=Nc2nc(-c3cc(C)oc3C)cs2)cc1 328595985 MIROIKDZAIHYLB-IBGZPJMESA-N 397.500 5.411 30 50 GKEA C[C@@H]1CCc2c(sc(NC(=O)COc3ccc(Cl)cc3Cl)c2C#N)C1 687044 CSFSKNMOYYRLSG-SNVBAGLBSA-N 395.311 5.069 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@@H]2c1cccc([N+](=O)[O-])c1 1102348 PRDXGRWAMLLMHF-HSZRJFAPSA-N 399.450 5.453 30 50 GKEA CC(C)(C)c1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1 2293560 PEMLYUKDSUYUQI-BUVRLJJBSA-N 392.572 6.085 30 50 GKEA CCCCCCCOc1cc([N+](=O)[O-])c(OCCCCCCC)cc1[N+](=O)[O-] 33353698 IDZHMQGMKZXDGQ-UHFFFAOYSA-N 396.484 6.201 30 50 GKEA CCn1ncc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c1C 1857525014 HLNMGFKCMXUKSU-QTPNAWKWSA-N 394.603 6.207 30 50 GKEA O=C1C[C@H](c2cccs2)CC2=C1[C@H]1c3ccccc3C(=O)N1c1ccccc1N2 1408924 UGOMBOCOCASTDK-QKFKETGDSA-N 398.487 5.276 30 50 GKEA C=CCOC(=O)Oc1ccc2c(=O)c(Oc3ccccc3C(C)C)coc2c1 1777082 NIIGJQBASWGPDC-UHFFFAOYSA-N 380.396 5.410 30 50 GKEA COc1ccc(/C=C(\C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)cc1OC 13563211 BJKICWFCHMCVGK-XMHGGMMESA-N 399.446 5.577 30 50 GKEA O=C1C2=C(Nc3ccccc3S[C@H]2c2ccccc2[N+](=O)[O-])c2ccccc21 1074072 WCZYGSJUTIQWNG-QFIPXVFZSA-N 386.432 5.461 30 50 GKEA C=CCSc1nnc2c(n1)O[C@@H](/C(C)=C/c1ccccc1)Nc1ccccc1-2 4477232 CZLXTNLRRWOGRY-JWHUVLAVSA-N 388.496 5.051 30 50 GKEA CCc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)c2ccccc23)cc1 6024733 CUBYMLRYCOHBDN-NRFANRHFSA-N 383.491 5.187 30 50 GKEA O=C(C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Cl)cc1)c1ccccc1 9015204 QLOSMHAJKRAPBX-FQEVSTJZSA-N 389.838 5.123 30 50 GKEA C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc(Cl)c(Cl)c1 25579792 QGSPJRIMENAELD-OEAKJJBVSA-N 396.749 5.189 30 50 GKEA C=C[C@@]1(C)C[C@H](Sc2ccccc2)O[C@@H]([C@@]2(C)C3=C(CCC3=O)CC[C@H]2C)C1 71786320 BZZIHBDJKCVSRV-PQSSVSIVSA-N 396.596 6.572 30 50 GKEA CC(C)(C)c1cc(O)cc(C(C)(C)C)c1/C=N/Nc1cccc2cccnc12 5632508 SLTVYGFCBCSTJF-CVKSISIWSA-N 375.516 5.981 30 50 GKEA COc1cc(OC)c(/N=C/c2ccc(OCc3ccccc3)cc2)cc1Cl 2165232 MEXKJXDLOBVPHX-ZVHZXABRSA-N 381.859 5.687 30 50 GKEA CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(F)cc1 5053327 OFMJYWYGNYOZAN-UHFFFAOYSA-N 386.474 6.283 30 50 GKEA CN1/C(=C\C=N\c2ccc(/N=N/c3ccccc3)cc2)C(C)(C)c2ccccc21 22339303 FWCWWVUIXUJDSI-IYSRQEJVSA-N 380.495 7.116 30 50 GKEA CC(C)c1cccc(C(C)C)c1NC(=O)c1cc(C#N)c2c3ccccc3ccn12 4542292 XPLONQUUEXAJAD-UHFFFAOYSA-N 395.506 6.463 30 50 GKEA C[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F 169806104 AHGSEBBCGYXEBF-UHFFFAOYSA-N 392.231 5.603 30 50 GKEA in-vitro O=C(Nc1ccc(SC(F)(F)C(F)(F)C(F)(F)F)cc1)C(F)(F)F 59729399 AIVIUOWKFRJZER-UHFFFAOYSA-N 389.214 5.070 30 50 GKEA Oc1ccccc1/C=N\c1ccc(-c2ccc(/N=C/c3ccccc3O)cc2)cc1 86041033 VKLNOWFMZZJWHF-HJVIKEODSA-N 392.458 6.266 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CCCC[C@]5(C)[C@@H]3CC[C@]12C 257349467 OJFSRAVBTAGBIM-IGOLDHQBSA-N 386.664 7.629 30 50 GKEA CCCCCCCCCCCOC(=O)c1cccc2c1-c1ccccc1/C2=N/O 2293176 DAUJZNKMWMMXCE-LCUIJRPUSA-N 393.527 6.581 30 50 GKEA CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(Cl)cc2)C1=O 4608599 PWBDRLISQDMXQZ-ATVHPVEESA-N 399.899 5.192 30 50 GKEA O=C1N/C(=N\c2ccc(O)cc2)S/C1=C/c1c2ccccc2cc2ccccc12 8436596 HHOGSADXOPJNBT-HYARGMPZSA-N 396.471 5.590 30 50 GKEA CCCCCCCCOc1ccc(OC(=O)c2ccc(CCCC)cc2)cc1 100738808 DESAJRHSCPKXHK-UHFFFAOYSA-N 382.544 6.988 30 50 GKEA in-vitro C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(C)cc1)CCCC3 680235 YZDCGRLTKATLFS-UHFFFAOYSA-N 382.554 5.303 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1c(O)ccc2ccccc12 1192370 CHOZSSSKKCJHKA-XMMPIXPASA-N 384.479 5.767 30 50 GKEA CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H]1c1ccco1 18116158 RLXIKKSMSXZEAZ-BVZFJXPGSA-N 398.462 5.200 30 50 GKEA C=C(CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C)C(C)C 1501007353 INDVLXYUCBVVKW-JRRIJNMMSA-N 398.675 7.555 30 50 GKEA CCCOc1ccc(/C=N/Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)cc1 223208125 IMCFNKCCVWAKCP-ZNLRHDTNSA-N 394.290 5.497 30 50 GKEA CC(=O)/C(=C/c1ccc(-c2ccc(C)c(Cl)c2)o1)C(=O)Nc1ccccc1 252498332 QYWDPTMFAPCYAN-UYRXBGFRSA-N 379.843 5.520 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1/CC[C@@H]2[C@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C 253502753 XKGJSFZJELCKIZ-VZSYIJFSSA-N 394.607 5.936 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@]3(C)CCCC[C@@H]3C[C@H]3O[C@@]321 257349913 SLVVDBKKWZJQDM-YIOVUXSDSA-N 398.675 7.651 30 50 GKEA CCOC(=O)c1c(/N=C/c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCCC2 652782 QUPPNPKAZYKZFK-KEBDBYFISA-N 392.864 5.116 30 50 GKEA COc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 1199359 SQBJWHNRKHPMAE-BCHFMIIMSA-N 396.490 5.675 30 50 GKEA C/C(C=Nn1c(S)nnc1-c1ccc(Cl)cc1Cl)=C\c1ccco1 245253569 HXEUGDRRCDQWDP-XRXJZZCFSA-N 379.272 5.071 30 50 GKEA N/C(=N\OC(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1Cl 4689348 ZBXHRSUXYGQWHB-UHFFFAOYSA-N 395.871 5.400 30 50 GKEA Cc1cc(C(=O)/C=C\c2ccc(COc3cccc(Cl)c3Cl)o2)n(C)n1 6922178 UFQVHYRUCQHKKB-HJWRWDBZSA-N 391.254 5.103 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@@H]5O[C@H]5CC[C@]4(C)[C@@H]3CC[C@@]12C 254447723 FVUXRLSHCHFWTB-AFGNHBCKSA-N 386.664 7.485 30 50 GKEA C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(-c2ccccc2)cc1 4577783 UPIMBIJWHAAOLD-KGENOOAVSA-N 376.372 5.006 30 50 GKEA CCOc1nc(-c2cccc3ccccc23)cc(-c2ccc(Cl)cc2)c1C#N 2546799 UFKINMNFVUMZOX-UHFFFAOYSA-N 384.866 6.493 30 50 GKEA Cc1ccc(/C=N/c2sccc2C(=O)Nc2ccccc2C(F)(F)F)cc1 6788067 CXUVSZARSIIFCJ-WYMPLXKRSA-N 388.414 6.078 30 50 GKEA C=C[C@@H](C)C[C@@H](C)[C@H]1O[C@@H](c2ccccc2)OC[C@@H]1C1SCCCS1 43763351 JHSPSPUXFFWHNL-AFKBCAQJSA-N 378.603 5.761 30 50 GKEA CCCOc1ccc(Cl)cc1C1C2=C(CCCC2=O)OC2=C1C(=O)CCC2 2997616 NMOPKNGWYVOXGM-UHFFFAOYSA-N 386.875 5.257 30 50 GKEA Cc1ccc(/C=C2\CC(C(C)(C)C)C/C(=C\c3ccc(C)cc3C)C2=O)c(C)c1 4547729 HQQQXDUHSWRFNX-KOJZRSEWSA-N 386.579 7.412 30 50 GKEA CCCCCC/C=C(\C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCCCC 104222759 KWNPDHOSPASGHU-DFMRUSNLSA-N 390.484 6.378 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1ccc(Cl)cc1Cl 4817223 AZWFYZHFDCGFFT-FQEVSTJZSA-N 387.310 6.215 30 50 GKEA Fc1ccc(/C=N/Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 4862789 CUTLVVATCCKSDH-ZMOGYAJESA-N 376.822 5.535 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccc(/C(C)=N/O)c(O)c1 100167163 MTUOFCHQHGGMDS-NJNXFGOHSA-N 391.596 7.451 30 50 GKEA O=C1C[C@@H](c2ccco2)CC2=C1[C@H](c1cccs1)n1c(nc3ccccc31)N2 4809604 FNYGJENOJHPYQU-ZSEKCTLFSA-N 387.464 5.107 30 50 GKEA CC(C)c1ccc([C@@H]2C3=C(CCCC3=O)Nc3nn(-c4ccccc4)c(O)c32)cc1 12348177 NDFSHBDIIVSQGX-OAQYLSRUSA-N 399.494 5.266 30 50 GKEA CCCCCCCCCCCCSC(=S)S[C@@](C)(C#N)CCCO 101772374 SAFBIHFUHZPVOZ-LJQANCHMSA-N 389.696 6.713 30 50 GKEA CO[C@@H]1C[C@@H]2C[C@@H]3[C@@H]4C[C@H](C)C5=CC(=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)C2=C(C)O1 257358131 RWAIOIQFEQSYIM-DMXQSBKPSA-N 384.560 5.657 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2c1c(Cl)cccc1Cl 997715 YSZBAYSFEJJUJJ-FQEVSTJZSA-N 387.310 6.215 30 50 GKEA O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1c(F)c(F)c(F)c(F)c1F 2686731 VXOGLLSHRDPPLP-UHFFFAOYSA-N 389.629 5.307 30 50 GKEA Cc1cc(-c2nn(-c3ccccc3F)cc2CN2CCC(C#N)CC2)c(C)s1 72426640 NLGKIFFARBFDFO-UHFFFAOYSA-N 394.519 5.092 30 50 GKEA CC1=S=C2C=CC(=NC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C=C2N1C 409415891 IOGSAMHAEBFDOF-UHFFFAOYSA-N 394.584 5.317 30 50 GKEA C=CCn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccc(C)c1 1125333 CKWXFSNRGSSJGH-UHFFFAOYSA-N 383.904 5.068 30 50 GKEA O=C1/C(=C/c2cccc3ccccc23)CCCC/C1=C\c1cccc2ccccc12 4532795 KGAYCWQUIINRDE-FQHZWJPGSA-N 388.510 7.603 30 50 GKEA CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2cccc3ccccc23)c1 5789821 DJUUYBNOCLNJFQ-OEAKJJBVSA-N 388.496 5.430 30 50 GKEA CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 805501 VWVKDISGDOSMLM-JOCHJYFZSA-N 397.490 5.060 30 50 GKEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2cccnc2)cc1 1148550 PGKYTHMRHSCDLG-DFBJGRDBSA-N 381.479 5.370 30 50 GKEA C[C@@H](C(=O)Nc1cccc(/N=C/c2c(O)ccc3ccccc23)c1)c1ccccc1 100013362 HQSSEGBEYORUBY-OVKKOYPGSA-N 394.474 6.038 30 50 GKEA in-vitro CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H](C(=O)/C=C/O)CC[C@H]32)C1 257346824 AAUWZCZUOUFZBD-JNIJBUQXSA-N 386.532 5.138 30 50 GKEA CC(C)(C#N)c1ccc(N/C(O)=N/[C@@H]2CCCc3cn(C4CCCC4)nc32)cc1 329389870 SAXXXOPWHPFOQI-HXUWFJFHSA-N 391.519 5.203 30 50 GKEA Oc1ccc(Br)cc1/C=N/c1ccc(NCc2ccccc2)cc1 1229580 SNDAZUVNKKOEFP-OEAKJJBVSA-N 381.273 5.517 30 50 GKEA C(=N/N=C/c1ccc(-c2cccs2)s1)\c1ccc(-c2cccs2)s1 6473143 ISCLZNKSPYHWMF-AYKLPDECSA-N 384.576 6.720 30 50 GKEA CCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC 168047532 AQQVULYFDVBMHP-UHFFFAOYSA-N 384.175 5.111 30 50 GKEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(C)cc2)C[C@@H]1c1ccc(F)c(Cl)c1 253429010 RTRBQCXIWDTMSI-UTKZUKDTSA-N 386.850 5.107 30 50 GKEA C=CCn1cnc2c(Cl)cc(Nc3ccc(-c4cccc(F)c4F)cn3)cc21 2356141839 RUWDVLHCJFSLGW-UHFFFAOYSA-N 396.828 5.960 30 50 GKEA N#Cc1ccccc1Sc1ccccc1C(=O)Nc1ccccc1C(F)(F)F 2817999 JBIMBKPZHTYYSV-UHFFFAOYSA-N 398.409 5.981 30 50 GKEA C(/C=N/c1ccc(Nc2ccccc2)cc1)=N\c1ccc(Nc2ccccc2)cc1 3091602 YEOKNKWXQIHAFR-MKYUKRCKSA-N 390.490 7.279 30 50 GKEA COc1ccc(/N=N/C(=N\Nc2ccccc2)c2ccc([N+](=O)[O-])cc2)cc1 4950436 GLAMZVJETSQMSM-JVVTXYFXSA-N 375.388 5.161 30 50 GKEA CCCCCCCCCCCCOc1ccc(Br)cc1C(=O)O 100690404 CPEOGJUTJBLENM-UHFFFAOYSA-N 385.342 6.447 30 50 GKEA CCCCCCCCCCCCOC(=O)CSc1nc2ccccc2s1 101015324 LOVMHTOJFJDXFG-UHFFFAOYSA-N 393.618 6.853 30 50 GKEA C[C@H]1CC[C@@H]2[C@@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@@]6(C)[C@@H]5CC[C@]34C)N2C1 257350468 XRXKXXULHUCVCA-FSXNUBOXSA-N 395.631 5.863 30 50 GKEA CCCCCCCCN(CCCCCCCC)C(=O)c1ccc2[nH]cnc2c1 306146043 KORQOBKWZVKGIB-UHFFFAOYSA-N 385.596 6.726 30 50 GKEA N#Cc1ccc(F)c(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)c1 464054071 TYSZHQHXBPPOGD-UHFFFAOYSA-N 398.359 5.313 30 50 GKEA CC(C)(C)OC(=O)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1 5018292 FLVJCWKJUGNAFO-UHFFFAOYSA-N 393.528 5.503 30 50 GKEA biogenic CCCCCCCCCCC(C)(C)C(=O)Nc1c(OC)cc(OC)cc1OC 8022586 WAFNZAURAWBNDZ-UHFFFAOYSA-N 393.568 6.208 30 50 GKEA in-vitro Cc1cc(/N=C/c2ccc(Cl)cc2)c(/N=C/c2ccc(Cl)cc2)cc1C 17004779 HTRIWMYBNMNFQO-BKHCZYBLSA-N 381.306 7.111 30 50 GKEA COc1ccccc1/C=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1 32691003 LQHHRPNPDSGQRF-UQQQWYQISA-N 380.451 5.265 30 50 GKEA FC(F)(F)c1c(Br)cccc1OC(C(F)(F)F)C(F)(F)F 169725662 JNSFLGNRCJNMMG-UHFFFAOYSA-N 391.027 5.340 30 50 GKEA N#Cc1ccc(Oc2ccc(NC(=O)c3ccc(Br)cc3)cc2)cc1 762963 GMIZJQBCHSTIHP-UHFFFAOYSA-N 393.240 5.365 30 50 GKEA COc1cc2c(c(OC)c1)[C@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 4794654 FTRWDRQLJKNMIC-HXUWFJFHSA-N 397.902 5.558 30 50 GKEA CCCCCCCCCCCCCC[C@H](C(=O)Oc1ccccc1)[N+](C)(C)C 100657831 FMEWLYBHUZPELA-XMMPIXPASA-N 390.632 6.758 30 50 GKEA C[C@H]1[C@@H]2[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@@]32C)N2C[C@H](C)CC[C@H]12 1857795327 XRXKXXULHUCVCA-RGMGOSRRSA-N 395.631 5.863 30 50 GKEA O=C(/C=C/c1cccc(Cl)c1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1 4118379 QXKUBCSCYZVBHT-YIXHJXPBSA-N 397.257 6.109 30 50 GKEA COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccn2)cc1 5137204 GBAAEFXMKIWZKF-NSYGIPOTSA-N 397.478 5.070 30 50 GKEA Cc1[nH]c2ccccc2c1/C=N/c1sccc1C(=O)Nc1ccc(Cl)cc1 6527022 PCNJBWXDUPMSPF-FSJBWODESA-N 393.899 6.194 30 50 GKEA CCCCCCCCCCCC(=O)NC(=S)Nc1ccc(C(=O)O)cc1 80767009 MXPXFUVQOWDESG-UHFFFAOYSA-N 378.538 5.119 30 50 GKEA Cc1ccc(-c2cc(C(F)(F)F)c(C#N)c(SCc3nc(C)c(C)o3)n2)o1 170626597 ZWSBXOPQNZXFFC-UHFFFAOYSA-N 393.390 5.438 30 50 GKEA Brc1ccc(-c2csc(/N=C/c3ccc4c(c3)OCO4)n2)cc1 4179001 YFZCUKWTCQXUNC-UFWORHAWSA-N 387.258 5.052 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]3(C)CCCC[C@@H]3C[C@H]3O[C@@]132 257349910 SLVVDBKKWZJQDM-MDXWBNAUSA-N 398.675 7.651 30 50 GKEA Cc1ccc2c(c1)N[C@@H](c1ccc([N+](=O)[O-])cc1)C1=C(CC(C)(C)CC1=O)N2 674183 QLGXYOQYBOCYLS-NRFANRHFSA-N 377.444 5.125 30 50 GKEA COc1cccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)c1O 714491 RAJHMIGRLMUIIW-XMMPIXPASA-N 399.490 5.864 30 50 GKEA CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC 60038927 YCBRTSYWJMECAH-UHFFFAOYSA-N 399.708 10.105 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@@H]2c1ccccc1[N+](=O)[O-] 1069556 HCZWHEHUBVPCCU-QFIPXVFZSA-N 399.450 5.344 30 50 GKEA C=CCn1c(SCc2c(C)cc(C)cc2C)nnc1-c1ccc([N+](=O)[O-])cc1 1142520 RUMROEJRHLLAMS-UHFFFAOYSA-N 394.500 5.257 30 50 GKEA C=CCn1c(SCc2ccccc2C)nc2sc3c(c2c1=O)CCCC3 2372182 BWPCMYBIDIKNFC-UHFFFAOYSA-N 382.554 5.124 30 50 GKEA N#Cc1c(SCC(=O)Cc2ccccc2)nc(-c2ccccc2)c2c1CCCC2 2952857 YKMJZTDMMKBCAY-UHFFFAOYSA-N 398.531 5.403 30 50 GKEA CC(C)(C)C1=CC(Nc2ccc(Br)cc2)=C(C(C)(C)C)C(=O)C1=O 3126787 XBAAZPVKNLKCCM-UHFFFAOYSA-N 390.321 5.286 30 50 GKEA C=C[C@@]1(C)CC=C([Sn](CCCC)(CCCC)CCCC)O1 169832869 FGLJRINVGQMAPJ-HEDVWWMMSA-N 399.207 6.624 30 50 GKEA CCCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(C)cc1 4674082 HHVPYDVAAOCTJT-UHFFFAOYSA-N 382.511 6.452 30 50 GKEA O=C(COc1ccccc1Cl)Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 4865506 SJMRCFGMJYOQLH-NTCAYCPXSA-N 391.854 5.254 30 50 GKEA CCCCCCCCCCOP(=O)(O)OCCCCCCCCCC 6921177 QHAUASBJFFBWMY-UHFFFAOYSA-N 378.534 7.401 30 50 GKEA CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCCCC 16051948 NPRJSFWNFTXXQC-QFWQFVLDSA-N 397.644 5.662 30 50 GKEA in-vitro CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cccc(C(F)(F)F)c1 18115891 MPILGQLMLLPXKN-HXUWFJFHSA-N 386.417 5.927 30 50 GKEA CCCCCCCCCN(CCCCCCCCC)CCCCCCCCC 100011796 ZQJAONQEOXOVNR-UHFFFAOYSA-N 395.760 9.540 30 50 GKEA CCCCCCCCCCCCOc1ccccc1NC(=O)c1cccc(N)c1 101016651 RQQGEEBEOHUBKI-UHFFFAOYSA-N 396.575 6.821 30 50 GKEA N#Cc1c(O)cc(-c2cc(F)ccc2OCC(F)(F)F)cc1C(F)(F)F 2325817778 WLDZUXHFEZLXQH-UHFFFAOYSA-N 379.231 5.030 30 50 GKEA N#Cc1cc(-c2ccc(Cl)cc2)cn(Cc2cccc(C(F)(F)F)c2)c1=O 1391872 RILSCTGQKJEEDB-UHFFFAOYSA-N 388.776 5.107 30 50 GKEA O=C1C[C@@H](c2cccc(Cl)c2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4986681 FXKNPLAQRZKULA-PWSUYJOCSA-N 392.307 5.059 30 50 GKEA CC(C)Oc1cccc(-c2n[nH]c(=S)n2/N=C/c2c(F)cccc2Cl)c1 9087400 OTBCQTDKXDTBFX-UFFVCSGVSA-N 390.871 5.070 30 50 GKEA CCCC[C@H](CC)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(C)(C)C)cc1 20617813 HEIPJRLDXVSPHV-UWJYYQICSA-N 385.548 5.485 30 50 GKEA CC(C)Nc1nc(SCc2ccccc2Cl)nc(-c2ccccc2)c1C#N 4042160 DAKXMZZOCFHIEF-UHFFFAOYSA-N 394.931 5.781 30 50 GKEA Cc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 709542 SYXIJVMPCKGWHN-FQRUVTKNSA-N 380.491 5.975 30 50 GKEA COc1ccc(C(=O)/C=C/c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)cc1 4724789 AVZMVMGOFDQCJT-JXMROGBWSA-N 383.787 5.413 30 50 GKEA FC(F)(F)c1cccc(Br)c1OC(C(F)(F)F)C(F)(F)F 169725670 CYDTZGLNRKHELF-UHFFFAOYSA-N 391.027 5.340 30 50 GKEA O=C(C(=NN=Cc1cc(Cl)cc(Cl)c1O)c1ccccc1)c1ccccc1 257347892 YKJLNWKJYMGYQV-UHFFFAOYSA-N 397.261 5.405 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]45O[C@@H]4CCC[C@]5(C)[C@H]3CC[C@]12C 257350610 YSHCPAAHOVSKSB-JAGYWOQLSA-N 386.664 7.629 30 50 GKEA C/C(O)=N/[C@H](Cc1c[nH]c2ccccc12)/C(O)=N/[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 329016548 KHSCROLWWVXYCH-ODULNIPZSA-N 381.520 5.371 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1\CC[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 1857741749 XKGJSFZJELCKIZ-DCKBMNJZSA-N 394.607 5.936 30 50 GKEA COc1ccc(C(=O)/C=C/c2ccccc2F)c(OC(=O)c2cccs2)c1 4184797 IIFJDXRGGNLANQ-DHZHZOJOSA-N 382.412 5.011 30 50 GKEA CCc1ccc(/C=C2\SC(=S)N(/N=C/c3ccc(CC)cc3)C2=O)cc1 15016597 RNOHTGYDQJPQMK-JWZHWXDPSA-N 380.538 5.047 30 50 GKEA COc1ccc(C(CCCCCCCC(=NO)c2ccc(OC)cc2)=NO)cc1 252678027 CNGMHIHKRSWRMO-UHFFFAOYSA-N 398.503 5.491 30 50 GKEA CCOc1ccc(N=C2C=CC(=C/C=C3/N(C)c4ccccc4C3(C)C)C=C2)cc1 334157896 KDUOKAZMFNSEIS-XAKCBVLXSA-N 396.534 6.522 30 50 GKEA C/C(=N\Nc1nc(C)cc(-c2ccccc2)n1)c1ccc(Br)cc1 4348592 UOZSJPIFNABJRP-OEAKJJBVSA-N 381.277 5.051 30 50 GKEA CCCCCCCCCCCCSc1nnc(SCC(=O)O)s1 8384713 JZWIQDFXEKUQHB-UHFFFAOYSA-N 376.613 5.728 30 50 GKEA CCCCCCCCCCCCOC(=O)OCCCCCCCCCCCC 100070062 GOAUNPQUDWQWCP-UHFFFAOYSA-N 398.672 8.981 30 50 GKEA CN(CC#C[C@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C)Cc1ccccc1 252695148 VSJACZVSLVSJHV-LLZJGCNPSA-N 389.539 5.219 30 50 GKEA biogenic COc1cccc(OC)c1/C=N/Nc1nc(-c2ccccc2)c2ccc(C)cc2n1 328600346 XDIIUUMFZZLAQP-MFKUBSTISA-N 398.466 5.068 30 50 GKEA Cc1ccc2c(c1)N[C@H](c1ccc(F)cc1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 1215409 VDSJTYGXADMSLC-AFMDSPMNSA-N 398.481 6.114 30 50 GKEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccncc2)cc1 4211027 PLLUJKZTUUWJBV-DFBJGRDBSA-N 381.479 5.370 30 50 GKEA O=C1/C(=C/c2ccc3ccccc3c2)CCCC/C1=C\c1ccc2ccccc2c1 4547272 HFPORCISQALJDR-MKYUKRCKSA-N 388.510 7.603 30 50 GKEA CCOC(=O)[C@@H]1C(=O)C=C(c2cccc(C)c2)C[C@H]1c1c(F)cccc1Cl 170615319 LINPVMFQWOMQFI-KKSFZXQISA-N 386.850 5.107 30 50 GKEA C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@H](OC(=O)c1ccccc1)c1ccnc2ccccc12 253387606 XOEFQGQIXMPRIN-NQGPINQYSA-N 398.506 5.029 30 50 GKEA biogenic,in-vitro N#C[C@H](c1cccc2ccccc12)[C@@H](CC(=O)c1ccccc1)c1ccccc1 4546452 OVKHUJADPIAQQQ-IZZNHLLZSA-N 375.471 6.504 30 50 GKEA CCOc1ccc(N=C2C=CC(=C/C=C3\N(C)c4ccccc4C3(C)C)C=C2)cc1 334157895 KDUOKAZMFNSEIS-TZZQQBDZSA-N 396.534 6.522 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1c(Cl)cccc1Cl 997714 YSZBAYSFEJJUJJ-HXUWFJFHSA-N 387.310 6.215 30 50 GKEA C=CCSc1nnc2c(n1)O[C@H](c1ccc(C(C)C)cc1)Nc1ccccc1-2 2874095 DQICJEMFWMUULZ-HXUWFJFHSA-N 390.512 5.443 30 50 GKEA COc1cc2c(cc1OC)[C@H](c1ccc(C)cc1)C1=C(CC(C)(C)CC1=O)N2 4794632 JGGDLNGATWWHBR-QFIPXVFZSA-N 377.484 5.213 30 50 GKEA O=C(O)c1cc(-c2ccc(/C=N/Nc3ccc(Cl)cc3)o2)ccc1Cl 5016692 HKWMOIVOYBWHTM-UFFVCSGVSA-N 375.211 5.398 30 50 GKEA CCCCCCCCCCCCCCCC(=O)OC[C@H]1CC[P@](=O)(O)O1 64859237 LJNWYINJKCNEPA-LJQANCHMSA-N 390.501 5.985 30 50 GKEA in-vitro CCCCCCCCCCCCSc1ccc(C(F)(F)F)cc1[N+](=O)[O-] 96022250 KHIZPZYIFRDVGG-UHFFFAOYSA-N 391.499 7.627 30 50 GKEA CCCCCCCCN1C(=O)/C(=C/C2=Cc3ccccc3OC2)SC1=S 100872066 KVFQWGGYGUJFOC-RGEXLXHISA-N 387.570 5.567 30 50 GKEA O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1Cl)CC(=O)N2c1ccccc1 1079452 CZTXBYRVSLGXNN-OAHLLOKOSA-N 386.278 5.521 30 50 GKEA Cc1ccc(/C=N/Nc2ccc3c(C(F)(F)F)cc(C(F)(F)F)nc3n2)cc1 4052692 DVMZDTONNOJQIA-YCPBAFNGSA-N 398.310 5.422 30 50 GKEA Cc1nn(C)cc1C(=O)/C=C\c1ccc(COc2ccc(Cl)cc2Cl)o1 30851958 YYSRXNGSWBCMFC-SREVYHEPSA-N 391.254 5.103 30 50 GKEA C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccccc1)C2=O 1857801107 PORULZDRKHXBSZ-COCVFVMZSA-N 376.540 5.573 30 50 GKEA CC(/C=C1\N=C(SCc2ccc(Cl)cc2)SC1=O)=C\c1ccccc1 4953097 KMQKYHQLCMCTOV-UJUKKVGJSA-N 385.941 6.190 30 50 GKEA C#CCOC(=O)/C=C/c1ccc(OCc2ccc(Cl)cc2Cl)c(Cl)c1 226333889 WXNGBYANWGHFKA-XBXARRHUSA-N 395.669 5.415 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257157305 QNTASHOAVRSLMD-BCODOIERSA-N 399.663 7.858 30 50 GKEA CC(C)(C)c1ccc(SCCc2cccc[n+]2CC(=O)c2ccccc2)cc1 3002582 IKAVVXCFMMZPDO-UHFFFAOYSA-N 390.572 5.489 30 50 GKEA O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1cccnc1)Nc1ccccc1N2 4973574 OWVQFWZYKUIPPK-MZNJEOGPSA-N 385.442 5.200 30 50 GKEA C=C1[C@@H]2CC[C@H]3[C@](CC[C@H]4C(C)(C)[C@@H](O)CC[C@]43C)(C2)[C@@H]1OC(=O)/C(C)=C/C 257347149 VONUYFLABDZCHJ-UGLXMKGOSA-N 386.576 5.434 30 50 GKEA C=C1C[C@]2(C)[C@H](OC(C)=O)CC[C@@H]2[C@@H]2CC[C@H]3C[C@H](OC(C)=O)CC[C@]3(C)[C@@H]12 257347969 ACOZANUSWBYJDV-KQRXNGBHSA-N 388.548 5.059 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccc3ncccc3c1[C@H]2c1ccccc1[N+](=O)[O-] 1069561 HCZWHEHUBVPCCU-JOCHJYFZSA-N 399.450 5.344 30 50 GKEA CC(C)(C)c1cc(/C=N/N2CCN(c3ccccc3)CC2)cc(C(C)(C)C)c1O 1743251 KTYWHFGUJXJFDL-NLRVBDNBSA-N 393.575 5.143 30 50 GKEA CCCCCCCCOC(=O)c1cc(-c2ccc(C)cc2)nc2ccccc12 2388893 AHLFIAWVPGWFCV-UHFFFAOYSA-N 375.512 6.728 30 50 GKEA C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 4428525 RZJSCADWIWNGKI-IXKNJLPQSA-N 392.539 5.744 30 50 GKEA biogenic,in-vitro CCCCOc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 4759481 PUOIIBXWKSTTTO-XMMPIXPASA-N 390.527 6.087 30 50 GKEA Cc1ccc2[nH]c(=O)c(C(=O)/C=C/c3ccccc3F)c(-c3ccccc3)c2c1 4032356 NZFMWYRDKYGNQV-WYMLVPIESA-N 383.422 5.539 30 50 GKEA Cc1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n(C)n1 1857525419 FNOSBAZDWKDDHT-XCSFNYCGSA-N 380.576 5.724 30 50 GKEA Cc1c(Cl)cccc1/N=C1\NC(=O)/C(=C/c2cccc(Cl)c2Cl)S1 15016513 CCYJTQFYWJIIFW-ZSOIEALJSA-N 397.714 5.847 30 50 GKEA COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccccc2)cc1 4731361 JSOYVOMZEIRZNT-SAPNQHFASA-N 380.447 5.444 30 50 GKEA COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C 253500097 WDIPFMUQXPGENA-VDIBSLRBSA-N 386.576 5.724 30 50 GKEA biogenic COc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccc(F)cc3)n2)cc1 4947440 VKUUMRFNZKXHQC-WGOQTCKBSA-N 398.441 5.404 30 50 GKEA CCCCCCCCCCCCCCCc1cc(=S)n(C)c2ccc(C)cc12 100853421 CAJXJLGTRMCVFT-UHFFFAOYSA-N 399.688 8.850 30 50 GKEA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccc3F)C[C@@H]12 390834879 LJCRHKAZPRQLLT-QBIPGWJWSA-N 390.498 5.953 30 50 GKEA C=CCSc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)c2cc(C)c(C)cc2n1 4904005 RQEKGYCDNJDHRN-JXMROGBWSA-N 377.469 5.603 30 50 GKEA C[C@H](Nc1oc(-c2ccc(OCc3ccccc3)cc2)nc1C#N)c1ccccc1 2865652 WKFWDIBLNBZXMG-SFHVURJKSA-N 395.462 5.965 30 50 GKEA CSc1ccc([C@@H]2Nc3ccc4ccccc4c3C3=C2CC(C)(C)CC3=O)cc1 2999961 FCBZJEZONDCHHV-VWLOTQADSA-N 399.559 6.871 30 50 GKEA CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccccc2)C2=C(CC(C)(C)CC2=O)N1 19798123 ONIZFNUXCGRDPT-QFIPXVFZSA-N 393.527 5.167 30 50 GKEA CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3cc(C)oc(=O)c32)cc1 217991468 UIFUEQIGGCPBRX-LJQANCHMSA-N 384.472 5.129 30 50 GKEA biogenic O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccco1)n1c(nc3ccccc31)N2 1460143 UKSUOTLCMBNMLL-NPMXOYFQSA-N 399.425 5.184 30 50 GKEA O=C1C(=CNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)c2ccccc21 2504435 GZBWFRGULIJYMY-UHFFFAOYSA-N 385.263 5.099 30 50 GKEA CCCCCCCC(=O)N[C@@H](Nc1ccccc1C)C(Cl)(Cl)Cl 3147772 GPHXFXSCEKRHEC-MRXNPFEDSA-N 379.759 5.580 30 50 GKEA C=CCc1ccc(OCCOCCOc2cccc(Cl)c2Cl)c(OC)c1 4701981 DBFQNDZJSLZHHS-UHFFFAOYSA-N 397.298 5.205 30 50 GKEA CCCCCCCC(=O)Nc1ccc(NCCN(CC)CC)c2ccccc12 101357614 OKKFYMDRYXTQAP-UHFFFAOYSA-N 383.580 5.893 30 50 GKEA O=C(Nc1ccc(Cl)c(Cl)c1)ON=C(c1ccccc1)c1ccccc1 2900828 CZJAZQQLPKPGPO-UHFFFAOYSA-N 385.250 5.995 30 50 GKEA Clc1ccc(/C=N/Nc2nc(-c3ccccc3)c3cc(Cl)ccc3n2)cc1 4718776 VRRCEKAQHUXFIY-ZMOGYAJESA-N 393.277 6.050 30 50 GKEA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)n1 1857525407 ILNJYEIJHGACFY-OVQDSXDQSA-N 380.576 5.898 30 50 GKEA Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2cccs2)C3)o1 718059 QPOWVLHAWKZWSG-JLCFBVMHSA-N 376.481 5.629 30 50 GKEA COc1c(Cl)cc(C(=O)Nc2sc3c(c2C#N)CC[C@H](C)C3)cc1Cl 1268442 KUSGFMZHQMIVJT-VIFPVBQESA-N 395.311 5.312 30 50 GKEA Oc1c(Br)cc(Br)cc1/C=N/c1cccc(Cl)c1 1107510 JQFSZZUUNNLMGB-REZTVBANSA-N 389.474 5.321 30 50 GKEA CCCCCCCC(=O)N[C@@H](Nc1ccccc1OC)C(Cl)(Cl)Cl 2054238 CNWCJNMGCCIWMY-MRXNPFEDSA-N 395.758 5.280 30 50 GKEA S=C(N/N=C/c1cccc(OCc2ccccc2)c1)Nc1cccc(Cl)c1 2542640 GCCNEJKRHBMWKL-OEAKJJBVSA-N 395.915 5.240 30 50 GKEA O=[N+]([O-])c1cccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1 32691007 POCJNQFLKJMDQR-JLPGSUDCSA-N 395.422 5.165 30 50 GKEA CCCCCCCCc1ccc(-c2ccc(C(=O)OC[C@@H](C)CC)cc2)cc1 59845076 UZGDQUWQCZLUPF-NRFANRHFSA-N 380.572 7.460 30 50 GKEA COc1cc(/N=C/c2cc3cccc(C)c3nc2Cl)c(OC)cc1Cl 100330761 GYMZKHHTMXAKFE-LSHDLFTRSA-N 375.255 5.618 30 50 GKEA COc1ccc(N=C(C)/C=C2\SC=C(c3ccccc3)N2c2ccccc2)cc1 334157266 GZSUOVWERIQSOD-QOJDXLMGSA-N 398.531 6.881 30 50 GKEA CC(C)Oc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 857631 XMOWFUQHXLAFTR-QHCPKHFHSA-N 376.500 5.696 30 50 GKEA biogenic Cc1ccc(COc2ccc(/C=N/NC(=S)Nc3cccc(C)c3)cc2)cc1 2542635 LSWGMZZPEBTUFO-BUVRLJJBSA-N 389.524 5.203 30 50 GKEA CCc1ccc(Nc2c(CCC(C)C)c(C)c(C#N)c3nc4ccccc4n23)cc1 4674092 UWEBNCKSLUTZJJ-UHFFFAOYSA-N 396.538 6.562 30 50 GKEA Cc1ccc(SCC(=O)Nc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1 4865432 ZJQLAYGDYRQLIO-LFIBNONCSA-N 387.504 5.622 30 50 GKEA C/C=C(\C[C@]12C(=O)/C(=C/SCCCC)C(C)(C)[C@H]1CC[C@H]2C)[Si](C)(C)C 169829528 HAFWUNIDLADYKK-FSJAPZFKSA-N 392.725 7.259 30 50 GKEA OC(=Nc1cccc(-c2noc(C(F)F)n2)c1)c1cc(F)c(F)cc1Cl 328592232 UZSSGJSYPADUDH-UHFFFAOYSA-N 385.704 5.242 30 50 GKEA CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccc(CC)cc2)C1=O 2814129 XPCKYNZBOCTIDL-RGEXLXHISA-N 393.508 5.101 30 50 GKEA C=C[C@@H]1Oc2cc([N+](=O)[O-])ccc2NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2 4321288 QEXCNGGTLIAAEC-IBGZPJMESA-N 396.487 5.220 30 50 GKEA Cc1ccc(-c2cc(-c3ccccc3)nc(N/N=C/c3ccccc3O)n2)cc1 4947452 UEUGFZULTXULHV-PCLIKHOPSA-N 380.451 5.271 30 50 GKEA Cc1ccc(-c2oc(/C=N/c3ccccc3)c([N+](=O)[O-])c2-c2ccc(C)cc2)cc1 17222841 YHIAXMWOWGCPTE-WGOQTCKBSA-N 396.446 6.889 30 50 GKEA C[C@]12CCCC[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccccc3Cl)C[C@H]12 253500693 ABPLWVLRVBSYHB-YEQFIVEGSA-N 397.002 7.335 30 50 GKEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)cn1 1857525341 BLUXDDQLXIXNPG-UVVJJHNTSA-N 380.576 5.898 30 50 GKEA Cc1ccccc1CSc1nsc(SCc2ccccc2C)c1C#N 2217800 FTRWNUDEKHKICD-UHFFFAOYSA-N 382.579 6.216 30 50 GKEA C=CCCCC(=O)Nc1ccc(-c2ccc(NC(=O)CCCC=C)cc2)cc1 4947784 CPSCWSHCXCSPSW-UHFFFAOYSA-N 376.500 5.943 30 50 GKEA Cc1ccc2c(c1)N[C@@H](c1ccc(C)o1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 5091673 CFLBRKUCPQYQPK-CJAUYULYSA-N 384.479 5.876 30 50 GKEA Cc1c(/C=N/N=C2\CC[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@]23C)cnn1C 252430697 FTSQLIABFSZKPD-PMLYHKQCSA-N 394.607 5.936 30 50 GKEA C[C@H]1CCc2c(sc(NC(=O)Nc3ccc(Cl)c(Cl)c3)c2C#N)C1 1200941 PEPSEVDUFXEJBW-VIFPVBQESA-N 380.300 5.695 30 50 GKEA N#CCCn1cc(C(=O)Oc2ccc(-c3ccccc3)cc2)c(-c2cccs2)n1 3410560 NXHYFEHWLSSNNI-UHFFFAOYSA-N 399.475 5.411 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C(\C)c4ccncc4)c3c2C1 4953899 SFIVXSRGPVBGOK-JOBSNELWSA-N 393.560 5.464 30 50 GKEA CC1=NN(c2ccccc2)C(=O)C1=C1C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C1 202372706 VJNMCMPRRORYHF-UHFFFAOYSA-N 376.500 5.233 30 50 GKEA CSC[C@H](/C(O)=N/C[C@@H]1CCCCN(Cc2ccccc2)C1)c1ccccc1 328593771 GZXJBBXFVZOULG-GMAHTHKFSA-N 396.600 5.392 30 50 GKEA C=C(C)CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCC3 16713477 JERJTIVENVDZIV-UHFFFAOYSA-N 388.945 5.258 30 50 GKEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl 18276068 WDIKJYHNOQCKEE-QFIPXVFZSA-N 394.902 5.503 30 50 GKEA CC(C)CCC(=O)O[C@@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253531914 PPYHLSBUTAPNGT-ZJONGFCPSA-N 386.576 5.866 30 50 GKEA COc1ccc(N=C(C)/C=C2/SC=C(c3ccccc3)N2c2ccccc2)cc1 334157265 GZSUOVWERIQSOD-MKNDPZIYSA-N 398.531 6.881 30 50 GKEA CCn1nccc1/C=C1\C[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118928025 LWLNXMRZXSNPHH-MMIMDNJWSA-N 380.576 5.898 30 50 GKEA C=C1[C@@H]2CC[C@H]3[C@](CC[C@H]4C(C)(C)[C@H](O)CC[C@]43C)(C2)[C@@H]1OC(=O)/C(C)=C/C 257347148 VONUYFLABDZCHJ-NWHZNIRBSA-N 386.576 5.434 30 50 GKEA c1ccc(/N=N/C(=N\Nc2ccc(-c3ccccc3)cc2)c2ccccc2)cc1 95868173 MZVXKNNJFCONRG-KHUVJJJTSA-N 376.463 6.911 30 50 GKEA COc1cccc([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c1OC 727630 WKKCIVQQDFHVRG-DEOSSOPVSA-N 385.463 5.530 30 50 GKEA CC(C)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1 2190301 OQPSHIAIPVGRDP-HHHXNRCGSA-N 395.546 7.273 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4ccc(O)cc4)c3c2C1 5501500 JYOOGSJNUSSGLU-FCUAXUHVSA-N 394.544 5.384 30 50 GKEA FC(F)(F)/C(=N\Sc1c(-c2ccccc2)nc2ccccn12)c1ccccc1 86041032 SZWFRWPBYPGIMK-XHPQRKPJSA-N 397.425 6.060 30 50 GKEA CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccccc1 100856249 GRYVQVCQOKBITE-UHFFFAOYSA-N 388.640 8.070 30 50 GKEA CCCCCCCCCCCCCCCCCCN1CCC[C@H](C(N)=O)C1 101014529 LDWKQNZRXXFKDS-QHCPKHFHSA-N 380.661 6.445 30 50 GKEA Cc1cccc(NC(=O)[C@]2(C#N)[C@H](c3ccccc3)[C@@]2(C)C(=O)c2ccccc2)c1 4751699 ACLHWTNOKIPEGY-RZFJZAQRSA-N 394.474 5.130 30 50 GKEA O=C1ON=C(c2ccccc2)/C1=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 16212531 ZIMQJDHREDVGTK-WJDWOHSUSA-N 384.218 5.598 30 50 GKEA COc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1 22023346 OAANGLUEPJCFPT-SDNWHVSQSA-N 386.476 5.506 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2OC(=O)c1ccccc1 252694934 RZJSCADWIWNGKI-AUKZVGPFSA-N 392.539 5.744 30 50 GKEA biogenic N#Cc1nc(C2CCCCC2)oc1NC[C@H](c1cccs1)N1CCCCC1 1775977754 WGBGJQMENHPKCU-GOSISDBHSA-N 384.549 5.295 30 50 GKEA CCN(CC)c1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1 2030040 IHUGPVCLVYKUTF-HHHXNRCGSA-N 396.534 6.359 30 50 GKEA Cc1ccc([N+](=O)[O-])cc1-c1[nH]c(-c2ccc(C#N)cc2)nc1-c1ccccc1 1209059 INACMJWRRNSPSJ-UHFFFAOYSA-N 380.407 5.499 30 50 GKEA CC1C/C(=C\c2ccc3ccccc3c2)C(=O)/C(=C/c2ccc3ccccc3c2)C1 4547271 OKDSVACEMGNXQC-UKOHILRMSA-N 388.510 7.459 30 50 GKEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccc2F)cc1 1077130 SCMSLUAOQWQNCY-QYBDOPJKSA-N 398.481 6.114 30 50 GKEA CCN(CC)CCNc1c(CCC(C)C)c(C)c(C#N)c2nc3ccccc3n12 1241898 YNPAFMUSUPULDW-UHFFFAOYSA-N 391.563 5.010 30 50 GKEA CCn1c2ccccc2c2cc(/C=N/N(c3ccccc3)c3ccccc3)ccc21 13383288 CEAPHJPESODIQL-VFCFBJKWSA-N 389.502 6.987 30 50 GKEA in-vitro CCCCCCCCCCCc1nnc(NC(=O)Nc2ccc(Cl)cc2)o1 100721941 BNDGEMVLCQAMOX-UHFFFAOYSA-N 392.931 6.440 30 50 GKEA CCCCCCCCCCCCSCCS(=O)(=O)Oc1ccccc1 101014985 DQSUKWYFELVLHW-UHFFFAOYSA-N 386.623 6.049 30 50 GKEA CC(C)[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@@]1(O)C#Cc1ccccc1 101646990 YXGCKQSCISYXIL-PUHABZHSSA-N 395.546 5.517 30 50 GKEA CCCCCCCOC(=O)C[n+]1c(/C=C/c2ccccc2)sc2ccccc21 102296433 NQVLXVRKHITRSM-WUKNDPDISA-N 394.560 5.873 30 50 GKEA COc1ccc(OC)c([C@@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)c1 727624 FWVSAJAQOABOBG-VWLOTQADSA-N 385.463 5.530 30 50 GKEA O=C1CCCC2=C1[C@H](c1ccco1)N(C(=O)Nc1ccccc1)c1ccccc1N2 9264211 SCDXXIXSYNURKT-QHCPKHFHSA-N 399.450 5.492 30 50 GKEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cccc(Cl)c1 2069352 QSPSRWIQHZGDPJ-FQEVSTJZSA-N 387.907 5.041 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1ccc(Cl)c(F)c1)C1=C(CC(C)(C)CC1=O)N2 1182264 BWYYBGXRSZADPH-JOCHJYFZSA-N 398.909 6.318 30 50 GKEA COc1cccc(C(=O)Oc2ccc(C)cc2C(=O)/C=C/c2ccc(F)cc2)c1 4279034 DYGYGCYGSZVGSZ-FMIVXFBMSA-N 390.410 5.258 30 50 GKEA Cc1sc(NC(=O)[C@H]2C[C@@H]2c2ccc(Cl)cc2)c(C#N)c1-c1ccccc1 6824913 ACLLOECYHICEAT-MSOLQXFVSA-N 392.911 5.991 30 50 GKEA CCCCCCCc1ccc([C@@H]2NC(S)=NC3=C2C(=O)c2ccccc23)cc1 17297104 VSPFNBNPBIZQFX-NRFANRHFSA-N 390.552 5.737 30 50 GKEA CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC 100140477 AINIZSBLAFHZCP-KHPPLWFESA-N 380.657 8.538 30 50 GKEA in-vitro CCCCCCCCCCOC(=O)C[N+](C)(C)C12CC3CC(CC(C3)C1)C2 100857934 YJPXUNCPHUODOW-UHFFFAOYSA-N 378.621 5.716 30 50 GKEA Fc1ccc(-c2sc(N/N=C/c3ccc(Cl)cc3)nc2C(F)(F)F)cc1 4955958 MOGAFWSYDVBEKY-NUGSKGIGSA-N 399.800 6.067 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCCCCCCCC 6920420 ZYURHZPYMFLWSH-UHFFFAOYSA-N 394.772 11.169 30 50 GKEA biogenic,in-vitro CCOc1ccc(C=Nc2ccc3c(c2)c2nc4ccccc4nc2n3C)c(O)c1 252679227 JSIKZZWEDLGQBB-UHFFFAOYSA-N 396.450 5.130 30 50 GKEA C[C@@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CCC6=CC(=O)CC[C@]6(C)[C@H]5CC[C@@]43C)N2C1 1857795326 XRXKXXULHUCVCA-OMJDDBOZSA-N 395.631 5.863 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccc(Cl)c(Cl)c1 2358440 ATPKCTQVDWCBLS-UFWORHAWSA-N 383.691 5.076 30 50 GKEA N#C[C@@H](CNc1ccc(NC[C@H](C#N)c2cccs2)cc1)c1cccs1 25763242 ZMIQCZRHVKQHDD-HOTGVXAUSA-N 378.526 5.248 30 50 GKEA CCCCCCCCCCCCCCCCCCOc1ccccc1[N+](=O)[O-] 100438375 CXZYITMNNKUFNK-UHFFFAOYSA-N 391.596 8.235 30 50 GKEA C=C[C@@H]1CN2CC[C@H]1C[C@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc12 252462932 XOEFQGQIXMPRIN-ZKSSIVGNSA-N 398.506 5.029 30 50 GKEA biogenic,in-vitro C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1cccs1)C2=O 253498820 IWWSCPLMANPYFX-KDJYHISNSA-N 382.569 5.634 30 50 GKEA Cc1cc(C)cc(N=C(O)[C@@H](c2ccccc2)N2CCC(n3cccn3)CC2)c1 328589888 LUQXUAOQBSBWMR-HSZRJFAPSA-N 388.515 5.166 30 50 GKEA COc1ccc(Sc2ccc(/C=N/c3ccc4ccccc4c3)s2)cc1 3106298 LETZLJGKNGPWRH-HZHRSRAPSA-N 375.518 6.812 30 50 GKEA C=CC[C@H]1CC=C[C@H](CCCC)N1C(=O)c1cc(COc2ccccc2)on1 12715957 CBDVKACRVRXVGB-OALUTQOASA-N 380.488 5.159 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1cc([N+](=O)[O-])ccc1Cl 1082094 GQPSVFYAIRVIDP-HXUWFJFHSA-N 397.862 5.470 30 50 GKEA COc1ccc([C@H]2Nc3ccc4ncccc4c3C3=C2C(=O)CC(C)(C)C3)cc1 4543557 XCPDYISMPLCKGJ-XMMPIXPASA-N 384.479 5.553 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccc(Cl)c(Cl)c1 4794809 VLZVCJBBDJVREH-HXUWFJFHSA-N 387.310 6.215 30 50 GKEA CC(C)Oc1cccc(-c2nnc(S)n2/N=C/C(Cl)=C/c2ccccc2)c1 5690090 ALJFHBYKSLBVFI-HOCVSBDUSA-N 398.919 5.135 30 50 GKEA CCn1cc(/C=C2\C[C@@H]3[C@@H]4CCc5cc(OC)ccc5[C@@H]4CC[C@]3(C)C2=O)cn1 36614385 XKRIBCLXBKPPCM-GGODIMCTSA-N 390.527 5.030 30 50 GKEA CCn1ncc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c1C 1857525012 HLNMGFKCMXUKSU-DXCCBIMYSA-N 394.603 6.207 30 50 GKEA CC[C@@H]1CCc2c(sc(NC(=O)c3ccccc3Br)c2C#N)C1 1217303 AZPCCQVVLZMSBU-LLVKDONJSA-N 389.318 5.149 30 50 GKEA Cn1cc(-c2nc3cc(C#N)ccc3[nH]2)c(-c2ccc(Oc3ccccc3)cc2)n1 72478643 YGQZWCJUPCXAIA-UHFFFAOYSA-N 391.434 5.294 30 50 GKEA CCCCCCCC/C=C\CCCCCCCC(=O)N1CCC[C@H]1C(=O)O 141189385 WQCMZYCKACKLDL-YUQDSPFASA-N 379.585 6.100 30 50 GKEA in-vitro C=CCn1c(SCc2ccc(Cl)c(Cl)c2)nnc1-c1cccc(C)c1 2444238 HLBXQVRKLWPDCW-UHFFFAOYSA-N 390.339 6.039 30 50 GKEA C=CCN1C(=O)/C(=C/c2cc(C)ccc2OCc2ccc(F)cc2)SC1=S 16212844 WIXJKWSCGXGTCZ-UNOMPAQXSA-N 399.512 5.100 30 50 GKEA CC[C@@H](C)Oc1ccccc1[C@@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 4614304 RDXMIVZZCZAIAY-GYCJOSAFSA-N 390.527 6.086 30 50 GKEA C=CCN(C(=O)c1nc(C(C)C)ncc1Cl)c1nc(-c2ccccc2)cs1 120592838 BIXOHGPCJOWYBP-UHFFFAOYSA-N 398.919 5.210 30 50 GKEA CCn1c(Cc2cccc3ccccc23)nnc1SCc1ccccc1C#N 2848142 AOBKSKMVXXSBNS-UHFFFAOYSA-N 384.508 5.206 30 50 GKEA N#Cc1c(SCc2c(F)cccc2Cl)nc(-c2ccccc2)c2c1CCC2 4051662 JIAZVEDGIMSLGF-UHFFFAOYSA-N 394.902 6.194 30 50 GKEA O=C(/C=C/c1ccc(-c2ccc(Cl)c(Cl)c2)o1)c1ccc(Cl)cc1 4158527 GJNNEVBDDSLTIL-RMKNXTFCSA-N 377.654 6.803 30 50 GKEA C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C 4629876 MECHNRXZTMCUDQ-RKHKHRCZSA-N 396.659 7.641 30 50 GKEA endogenous,fda COc1ccccc1[C@H]1Nc2ccc3ccccc3c2C2=C1C(=O)CC(C)(C)C2 828711 BGCPPTITULUGEY-RUZDIDTESA-N 383.491 6.158 30 50 GKEA Cc1ccc2c(c1)N[C@@H](c1cccs1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 1216261 UFPYOCJELMMWDZ-XDHUDOTRSA-N 386.520 6.036 30 50 GKEA C=CCn1c(SCCc2ccccc2)nc2sc3c(c2c1=O)CC[C@@H](C)C3 2299960 SKDMEBMYFMNFMB-OAHLLOKOSA-N 396.581 5.104 30 50 GKEA Fc1c(F)c(C(F)(F)F)c(F)c(F)c1Sc1cccc2cccnc12 2948114 OAVBOAUCTFAUHA-UHFFFAOYSA-N 377.284 5.961 30 50 GKEA CCCCCCCC/C=C\CCCCCCCNC(=O)OCc1cccnc1 96282641 OQYCMOCYWBHSFE-KTKRTIGZSA-N 388.596 6.955 30 50 GKEA in-vitro FC(F)(F)c1ccc(/C=N/N2CCN(Cc3cccc4ccccc34)CC2)cc1 19879377 OKGKQJOOJQIORW-JVWAILMASA-N 397.444 5.010 30 50 GKEA CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCC 100112838 FNMPODAQERUMDD-UHFFFAOYSA-N 396.700 9.152 30 50 GKEA CCOc1ccc2ccccc2c1/C=N/c1ccc([N+](=O)[O-])cc1Br 100221262 JJHJQQZAMOEKCZ-CIAFOILYSA-N 399.244 5.660 30 50 GKEA CCn1nccc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 245239703 LWLNXMRZXSNPHH-BPTBXKDZSA-N 380.576 5.898 30 50 GKEA COc1ccc([C@H]2CCCN2C(O)=Nc2nc(-c3cc(C)oc3C)cs2)cc1 328595986 MIROIKDZAIHYLB-LJQANCHMSA-N 397.500 5.411 30 50 GKEA CCc1ccc(-c2nn(-c3ccccc3)cc2/C=C\C(=O)c2cccs2)cc1 4724728 PMWLUZUSRGXSDM-PFONDFGASA-N 384.504 6.059 30 50 GKEA CC(C)[C@@H]1[C@H](c2ccccc2)N[C@H](c2ccccc2)C[C@]1(O)C#Cc1ccccc1 4866070 YXGCKQSCISYXIL-ZVBOOHQUSA-N 395.546 5.517 30 50 GKEA Cc1c(C(=O)/C=C\c2ccc(COc3ccc(Cl)cc3Cl)o2)cnn1C 32479682 AMWCGYDXAQNDIV-SREVYHEPSA-N 391.254 5.103 30 50 GKEA Cc1c(Cc2ccccc2)c(N2CCCCC2)n2c(nc3ccccc32)c1C#N 628280 UNZBDZRCTXQLED-UHFFFAOYSA-N 380.495 5.249 30 50 GKEA COc1cc2c(cc1OC)[C@H](c1ccc(Cl)cc1)C1=C(CC(C)(C)CC1=O)N2 816090 YUTDNEPKVJJKKW-NRFANRHFSA-N 397.902 5.558 30 50 GKEA Cc1sc(NC(=O)C[C@@H](C)CC(=O)O)c(C#N)c1-c1ccc(C(C)C)cc1 17078531 BOVMUNAYKRQJDP-CYBMUJFWSA-N 384.501 5.158 30 50 GKEA CCOc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 1027986 AMDIHGYSLBYPJJ-GIJQJNRQSA-N 399.082 5.067 30 50 GKEA O=C(/C=C/c1ccccc1)/C=C/c1ccc(/C=C/C(=O)/C=C/c2ccccc2)cc1 2154806 AHEKEFUUCDXYPS-INFGCDKVSA-N 390.482 6.278 30 50 GKEA Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(O)cc2)cc1 4199724 HALYYPSSMMGSJS-NIYFSFCBSA-N 396.490 5.680 30 50 GKEA Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)/C=C/c1ccccc1 4611564 DWQBJFKWGYIHLM-NTCAYCPXSA-N 383.878 6.760 30 50 GKEA C=C1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]2CC[C@]2(C)[C@@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C1 257349497 OMXMJJANSZPKPZ-HUGUFQLYSA-N 384.692 8.664 30 50 GKEA Cc1nn(-c2ccccc2)c(O)c1/C=N/c1ccc(/N=N/c2ccccc2)cc1 825290492 MUJQOVIFRGCVMU-FNXKMIFFSA-N 381.439 6.052 30 50 GKEA CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)cc1 631021 NLALFYFKSFKNJL-JIPXPUAJSA-N 394.518 6.229 30 50 GKEA Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccnc2)cc1 1148549 PGKYTHMRHSCDLG-KBMIEXCESA-N 381.479 5.370 30 50 GKEA O=[N+]([O-])c1ccc(N/N=C(/C=C/c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 4947331 DOFSKZGGZIADCE-QDRLFBGFSA-N 388.383 5.033 30 50 GKEA C(=N/Nc1ncnc2sc3c(c12)CCCCCC3)\c1ccc2[nH]ccc2c1 1772493189 MMWASNYWULXQKC-BRJLIKDPSA-N 375.501 5.278 30 50 GKEA COc1cccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccccc2)C3)c1 630823 FKEJPUCYCPOZMU-NIYFSFCBSA-N 396.490 5.675 30 50 GKEA COc1ccc([C@H]2Nc3ccc4ccccc4c3C3=C2C(=O)CCC3)cc1OC 711184 RQSWJOHFOJUOLW-RUZDIDTESA-N 385.463 5.530 30 50 GKEA C/C(=N\Nc1nc(-c2ccccc2)cc(-c2ccccc2)n1)c1ccc(O)c(C)c1 4947330 ZSXBJERCBNMRBH-MTDXEUNCSA-N 394.478 5.661 30 50 GKEA C[C@@H](C(=O)Nc1sc2c(c1C#N)CCCCC2)N1CCC[C@H]1c1cccs1 251524797 BZHDWIGTAULBAA-YOEHRIQHSA-N 399.585 5.114 30 50 GKEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 5175256 KJEBBAXEGQXRET-HSZRJFAPSA-N 392.474 5.379 30 50 GKEA COc1ccc(N/C(S)=N\c2ccc(OCc3ccccc3)cc2)cc1OC 8682525 HUCCTOAOZOVLBL-UHFFFAOYSA-N 394.496 5.312 30 50 GKEA aggregator C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)SC1=S 13801961 XWKVQMXKQCWYBC-UNOMPAQXSA-N 382.554 5.098 30 50 GKEA CCN(CC)c1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 682624 UBDXRYCEMPVNBE-DEOSSOPVSA-N 389.543 5.755 30 50 GKEA biogenic CN(C)c1ccc(CN(Cc2ccco2)c2oc(-c3ccccc3)nc2C#N)cc1 170623733 LJWBKDMYSZEHQF-UHFFFAOYSA-N 398.466 5.079 30 50 GKEA CC(C)(C)[C@@H]1C/C(=C/c2ccccc2Cl)C(=O)/C(=C/c2ccccc2Cl)C1 253390390 URPRDKNLDCYRPM-ICUWXCOMSA-N 399.361 7.486 30 50 GKEA N#Cc1c(N=Cc2ccc([N+](=O)[O-])cc2)oc(-c2ccccc2)c1-c1ccccc1 254402671 IKQZCHVMMIOODJ-UHFFFAOYSA-N 393.402 6.144 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C 257356581 JBSSIYVUAQDIMG-RABWRXCXSA-N 394.643 7.539 30 50 GKEA CCCC[C@H](c1cccnc1)N(C)C(=O)c1cccc(-c2ncccc2C#N)c1 426489355 KGURGCKXEXWNFH-JOCHJYFZSA-N 384.483 5.019 30 50 GKEA Oc1ccc(/C=N/c2ccc(-c3ccc(/N=C/c4ccc(O)cc4)cc3)cc2)cc1 2832066 DWTLMIGAWJUELH-XUIWWLCJSA-N 392.458 6.266 30 50 GKEA C(=N/c1ccc(Nc2ccccc2)cc1)\c1ccc(OCc2ccccc2)cc1 4990390 KBEWMTALBWXCPI-ZXVVBBHZSA-N 378.475 6.760 30 50 GKEA Cc1c(Cc2ccccc2)c(Nc2ccccc2)n2c(nc3ccccc32)c1C#N 6645880 ZOSYYFRYTURFNM-UHFFFAOYSA-N 388.474 6.002 30 50 GKEA COc1ccc(C(=O)/C=C/Nc2ccc(Cl)c(C(F)(F)F)c2)cc1OC 1015500 GLPFKDSABFADSV-BQYQJAHWSA-N 385.769 5.185 30 50 GKEA O=C1/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)Sc2ccccc21 1058302 OBTDTAYVYODUTL-BKUYFWCQSA-N 389.432 5.503 30 50 GKEA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccc(F)cc3)C[C@@H]12 20607819 XDSUORUHJZFDRR-SXBZWEGTSA-N 390.498 5.953 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 253499957 RZJSCADWIWNGKI-VMQDIAFOSA-N 392.539 5.744 30 50 GKEA biogenic COc1ccc([C@@H]2N(c3ccccc3)OC(=O)N2c2cccc(Cl)c2)cc1 3656317 CGCWZZAIYVUROI-FQEVSTJZSA-N 380.831 5.426 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1ccccc1[N+](=O)[O-])C1=C(CC(C)(C)CC1=O)N2 6275855 CUEBUKDKPBFHLC-JOCHJYFZSA-N 391.471 5.434 30 50 GKEA C=CCOC(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1 1777083 JUXSRVAXXJETFR-UHFFFAOYSA-N 388.375 5.440 30 50 GKEA C=CCc1ccc(OCCOCCOc2ccc(C(C)(C)C)cc2)c(OC)c1 2984829 XHDAQSLUHDYSSZ-UHFFFAOYSA-N 384.516 5.196 30 50 GKEA N#Cc1c(-c2ccccc2)cc(-c2cccs2)nc1SCc1ccncc1 3118137 LCQHFJOFKFVIJX-UHFFFAOYSA-N 385.517 6.036 30 50 GKEA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1CC/C2=N\N=C\c1cccc(F)c1 4651567 UJLUQXYREFDZQR-YGUNLJQTSA-N 390.502 5.863 30 50 GKEA O=C1c2ccccc2/C(=N/c2ccc3cccnc3c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 109898667 LCKHYSCZKBGWKL-NFLAHJKKSA-N 393.402 5.244 30 50 GKEA Cc1cc(/C=C2/C[C@@H]3[C@H]4CC[C@@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)n(C)n1 253505269 FNOSBAZDWKDDHT-UQIAQMAESA-N 380.576 5.724 30 50 GKEA CC(C)c1ccc(SCCc2cccc[n+]2CC(=O)c2ccccc2)cc1 3002627 QDBCLLDOTJGGDN-UHFFFAOYSA-N 376.545 5.315 30 50 GKEA N#Cc1c(-c2ccc(Cl)cc2)ccnc1Oc1ccc(Cl)c(Cl)c1 4053727 LYRDYLUZYUNKQC-UHFFFAOYSA-N 375.642 6.373 30 50 GKEA CC(=O)N(/C=C1\Sc2ccccc2C1=O)c1cc(C(F)(F)F)ccc1Cl 17822726 CSRSIRCFTQZNOT-SXGWCWSVSA-N 397.805 5.542 30 50 GKEA Cc1c(CCC(C)C)c(NCc2ccccc2)n2c(nc3ccccc32)c1C#N 4674594 ICDYCGAKYMTNNP-UHFFFAOYSA-N 382.511 5.868 30 50 GKEA C=CCn1c(-c2c(-c3ccccc3)ncn2Cc2cc(C)on2)nc2ccccc21 65430018 IUUNHTNAEBYXRF-UHFFFAOYSA-N 395.466 5.098 30 50 GKEA N#Cc1c(-c2cccs2)cc(-c2ccccc2)nc1SCc1ccccn1 1057664 KREZLHWDDHZDQG-UHFFFAOYSA-N 385.517 6.036 30 50 GKEA Cc1ccc2n/c(=N\N=C\c3ccc4ncccc4c3)[nH]c(-c3ccccc3)c2c1 1242172 OLHRMYQHRHAAHK-JVWAILMASA-N 389.462 5.021 30 50 GKEA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H](CC)Oc3ccc(C)c(C)c3)c2C#N)C1 2777423 VNQFRPVAIGQNOF-OXQOHEQNSA-N 396.556 5.548 30 50 GKEA COc1ccc(CCNCCC[C@](C#N)(c2ccccc2C)C(C)C)cc1OC 5712053 PBOYVJICLBLMQY-RUZDIDTESA-N 394.559 5.042 30 50 GKEA C=CCNC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccc(OC)cc1)CCC2 2332237362 HHAYQGFNINYLNI-VLGSPTGOSA-N 384.479 5.036 30 50 GKEA CN(C)c1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3ccc4ccccc4c32)cc1 4044550 HABHIONEEBQZDM-DEOSSOPVSA-N 396.534 6.106 30 50 GKEA biogenic N#Cc1ccc([C@H]2CC(=O)Nc3cccc4c3c2cn4Cc2cccc(F)c2)cc1 409415704 ZDEKBECACQXAHN-HXUWFJFHSA-N 395.437 5.174 30 50 GKEA COc1ccc(C(=O)/C=C\c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)cc1 4725106 RFMYEQNRMZWMEZ-WJDWOHSUSA-N 398.437 5.583 30 50 GKEA C=CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3F)o2)SC1=S 12343707 DIPDXASSSIBZIR-OQLLNIDSSA-N 379.865 5.126 30 50 GKEA CC1(C)CC(=O)C2=C(C1)N=C1c3ccccc3C(=O)[C@@H]1[C@H]2c1cccc(Cl)c1 19720924 ZUTVWOHPBYHFNM-PZJWPPBQSA-N 389.882 5.382 30 50 GKEA Cc1cc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)nc2ccccc12 710429 PUNDGLRYCXJHQE-UHFFFAOYSA-N 393.537 5.086 30 50 GKEA C=CCOc1cccc([C@@H](Nc2cc(C)ccn2)c2ccc3cccnc3c2O)c1 15016645 PHPTWPMNDLTACF-HSZRJFAPSA-N 397.478 5.410 30 50 GKEA Cc1ccc(-c2nc(C#N)c(SCc3ccc(Cl)cc3Cl)o2)cc1 170623830 FQTIPFOBJSGLNU-UHFFFAOYSA-N 375.280 6.121 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2)n1/N=C/c1ccc(-c2ccccc2)cc1 2215815 RCKRDQLZLYXEKQ-OEAKJJBVSA-N 390.899 5.436 30 50 GKEA Cc1ccc2nc(-c3ccc(NC=C4C(=O)c5ccccc5C4=O)cc3)sc2c1 2380757 BGYQRNUCPXDPFL-UHFFFAOYSA-N 396.471 5.647 30 50 GKEA Clc1cccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)c1 245309981 GORNMBXMXPKLFZ-UHFFFAOYSA-N 387.914 5.062 30 50 GKEA CCOC(=O)[C@H]1C(=O)C=C(c2ccc(C)cc2)C[C@@H]1c1ccc(F)c(Cl)c1 253428994 RTRBQCXIWDTMSI-DYESRHJHSA-N 386.850 5.107 30 50 GKEA Cc1ccc([C@@H](/N=C(/O)c2ccc(C(F)(F)F)nc2C)c2ccccn2)cc1 328591560 KKJSYUVIHZUVST-LJQANCHMSA-N 385.389 5.206 30 50 GKEA Clc1ccccc1/C=N/N=C(/Nc1ccccc1)c1nc2ccccc2s1 2998778 RREGHGDWKYJODD-OEAKJJBVSA-N 390.899 5.843 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C/c4ccc(C)cc4)c3c2C1 5501423 RMFAIITWRCYPAS-FCLYZYNOSA-N 392.572 5.987 30 50 GKEA C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1ccc2ccccc2c1 19849114 VRJUIKWCIPCTJR-SGWCAAJKSA-N 393.534 5.535 30 50 GKEA CCCC[Sn](C#C[Si](C)(C)C)(CCCC)CCCC 169747714 JGOIIPRSFZFFHG-UHFFFAOYSA-N 387.272 6.256 30 50 GKEA C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4C[C@@]5(C)C[C@H]4CC(C)(C)C5)[C@H]3C[C@@H]12 217372276 VXTVLBRGOQKEPU-LYZOWHQXSA-N 385.592 5.201 30 50 GKEA biogenic CC(C)[C@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C3=CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 257347489 JBSSIYVUAQDIMG-GVGUDJDSSA-N 394.643 7.539 30 50 GKEA Cc1cc([C@@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)[C@H]1CCCO1 1049278 PBPPASXCOPJRQG-QFBILLFUSA-N 389.282 5.075 30 50 GKEA Cc1c(CCC#N)c(Nc2ccc(Cl)cc2)n2c(nc3ccccc32)c1C#N 4994093 OXBKQTHQRDTAAA-UHFFFAOYSA-N 385.858 5.521 30 50 GKEA Sc1nnc(-c2ccccc2Cl)n1/N=C/c1ccc(Cl)c(Cl)c1 6192632 WYRJUDYAOHFTOL-UFWORHAWSA-N 383.691 5.076 30 50 GKEA Cc1cc(/C=N/N=C2/C[C@H]3CC[C@@]2(C)C3(C)C)c(C)n1-c1ccc(Cl)cc1 253416188 SQSMXMWNOZGVLI-CWFHGCLWSA-N 381.951 6.369 30 50 GKEA C=CCC1(CC=C)CCCN1C(=O)c1csc2nc(-c3ccccc3F)cn12 11819833 WJCGUKZDSOXZSY-UHFFFAOYSA-N 395.503 5.329 30 50 GKEA Sc1nnc(-c2ccccc2Cl)n1/N=C/c1c(Cl)cccc1Cl 6192631 VMFIUOYBMBSZMW-UFWORHAWSA-N 383.691 5.076 30 50 GKEA C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]1CC[C@H]2[C@H](C)/C=C/[C@H](C)C(C)C 11592609 MECHNRXZTMCUDQ-FNZPEMJXSA-N 396.659 7.641 30 50 GKEA N#Cc1ncc(C(F)(F)F)cc1Sc1ncc(C(F)(F)F)cc1Cl 261494857 MRNUWFXCKVJUPQ-UHFFFAOYSA-N 383.704 5.190 30 50 GKEA CC1(C)CC(=NOC(=O)N2c3ccccc3C=Cc3ccccc32)CC(C)(C)N1 755490 IMXFWMAWLZNDKW-UHFFFAOYSA-N 389.499 5.742 30 50 GKEA O=C1CCCC2=C1[C@H](c1ccccc1)Nc1ccc(C(=O)c3ccccc3)cc1N2 864939 ICXNYSWSOPJYPJ-VWLOTQADSA-N 394.474 5.503 30 50 GKEA O=C(Nc1ccccc1)c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O 1087219 HWTVYUBDPHVVOS-FSJBWODESA-N 385.250 5.702 30 50 GKEA CCCCCCCCCCCCCCCC[C@@H](C(=O)OC)S(=O)(=O)O 100988518 NRCIPQBRBAFTIA-SFHVURJKSA-N 378.575 5.287 30 50 GKEA CCCCCCCC(=O)N[C@H](Nc1ccc(F)cc1)C(Cl)(Cl)Cl 97950782 PMNXKWYKTDOLPZ-HNNXBMFYSA-N 383.722 5.411 30 50 GKEA CCCCOc1ccc(/C=C/C(=O)c2ccc3ccccc3c2OB(F)F)cc1 169806185 GLJVBMHQEMQSLA-XNTDXEJSSA-N 394.226 6.218 30 50 GKEA Cc1cc(-c2ccc(/C=N/c3sc4c(c3C#N)CCCC4)o2)ccc1[N+](=O)[O-] 705290 NRMZXZRGDCCGEH-FSJBWODESA-N 391.452 5.726 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc(C#N)cc1 832964 WXBXSFSCEIBENK-RUZDIDTESA-N 378.475 6.021 30 50 GKEA CCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@H]1c1ccccc1Cl 1169185 HZBMEEXRWZJSOW-JOCHJYFZSA-N 380.875 5.257 30 50 GKEA Clc1cc(Cl)c(N/N=C/c2ccc(Br)cc2)c(Cl)c1 4989968 SQKBGRKAPCCBOF-CNHKJKLMSA-N 378.484 5.855 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@]1(C)CC[C@@H]1[C@@]3(C)CCCC[C@@H]3C[C@H]3O[C@]312 257349912 SLVVDBKKWZJQDM-RFCWOZEASA-N 398.675 7.651 30 50 GKEA O=C(NC1CCCCC1)ON=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1 2901155 KFKMKKZQZHOTSW-UHFFFAOYSA-N 391.298 5.805 30 50 GKEA O=C(/C=C/c1cn(-c2ccccc2)nc1-c1ccccc1)c1ccc(Cl)cc1 4807043 UEBBUCAEVMKIMA-DTQAZKPQSA-N 384.866 6.089 30 50 GKEA C/C(=N\Nc1nc(-c2ccccc2)nc(C)c1C)c1ccc(Cl)c(Cl)c1 4947169 FSZLNSXGGRNPPC-AFUMVMLFSA-N 385.298 5.903 30 50 GKEA CSc1nc(/C=C/c2ccc(C)cc2)cc(/C=C\c2ccc(C)cc2)c1C#N 12954298 MOTXHPYFLWAMIF-PMJBJKLVSA-N 382.532 6.633 30 50 GKEA COc1ccccc1[C@@H]1Nc2ccc3ncccc3c2C2=C1C(=O)CC(C)(C)C2 785148 MJZDWFATHGSHEE-DEOSSOPVSA-N 384.479 5.553 30 50 GKEA O=C(/C=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc21)c1cccs1 1116813 MGJSPMCRFZGDAO-VBKFSLOCSA-N 379.868 5.215 30 50 GKEA Brc1cccc(-c2ccc(/C=N/Nc3nc4ccccc4s3)o2)c1 4713870 SXTJDDNMTXIPGE-RGVLZGJSSA-N 398.285 5.765 30 50 GKEA Cc1sc(Nc2cc(Cl)ccc2Cl)nc1C(=O)/C=C/c1ccccc1 6500418 XUXOPMYSWISXJU-JXMROGBWSA-N 389.307 6.398 30 50 GKEA C/C(=N\N1CCN(Cc2ccc(Cl)cc2)CC1)c1ccc2ccccc2c1 19800600 SPHNQPCBXMOEGX-XIEYBQDHSA-N 377.919 5.035 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1c(F)cccc1F)C1=C(CC(C)(C)CC1=O)N2 709746 WCWJOZKUQGPSIC-JOCHJYFZSA-N 382.454 5.804 30 50 GKEA O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1cccc(F)c1)Nc1ccccc1N2 815795 NPWLIISVSZVNHR-NPMXOYFQSA-N 390.483 5.867 30 50 GKEA CCCCC#C[C@@H](O)c1c(-c2ccccc2)nn(C)c1Sc1ccc(C)cc1 3049337 OJHJGXYXIWPJJB-OAQYLSRUSA-N 390.552 5.774 30 50 GKEA N#Cc1nc(-c2cccs2)oc1NCCCCCCCCCCC(=O)O 334163010 UJVJTPYMMBZKHH-UHFFFAOYSA-N 375.494 5.282 30 50 GKEA O=C1C[C@H](c2ccc(F)cc2)CC2=C1[C@@H](c1ccncc1)Nc1ccccc1N2 4759417 PHFNDQTVEYYEFF-MZNJEOGPSA-N 385.442 5.200 30 50 GKEA C=C1C(C)(C)[C@H]2CC[C@@]1(C(=O)Nc1nc3ccc(Br)cc3s1)C2 100261876 KHAPYQRKWJXYCT-BBATYDOGSA-N 391.334 5.380 30 50 GKEA C=CCn1c(-c2ccc(C)cc2)c(NC(C)=O)s/c1=N/c1ccc(C)cc1 101127229 PECHGRNZFXIKAJ-ZNTNEXAZSA-N 377.513 5.210 30 50 GKEA N#C[C@@H](C(=O)c1ccc2c(c1)CCC=C2)c1nc(-c2c(F)cccc2F)cs1 2325866733 YAJRPSGDVCBHGT-INIZCTEOSA-N 392.430 5.538 30 50 GKEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)C[C@@H]2c1cccs1 1076245 ZTLBCVYDVZTBHU-OAHLLOKOSA-N 385.916 5.565 30 50 GKEA N#Cc1c(O)nc(SCc2c(Cl)cccc2Cl)nc1-c1ccccc1 4024984 ATFOXCZQSXAQSV-UHFFFAOYSA-N 388.279 5.320 30 50 GKEA O=C1/C(=C/Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccccc2)c2cccc(F)c21 13397090 CAEYFQZJCKRDNE-ZPBCLNFZSA-N 397.371 6.169 30 50 GKEA C=C[C@](C)(CC[C@@H]1[C@](C)(OC(C)=O)CC[C@@H]2C(C)(C)CCC[C@@]12C)OC(C)=O 229982204 JRCDNYSMCYLMMV-LXCVFVNYSA-N 392.580 5.839 30 50 GKEA Cc1cc(Nc2ccc(Br)cc2)n2c(nc3ccccc32)c1C#N 631136 HKWSHGTTXLMGTQ-UHFFFAOYSA-N 377.245 5.174 30 50 GKEA CC1(C)CC(=O)c2c(nc(S[C@H]3C=CCCC3)c(C#N)c2-c2ccccc2)C1 755774 WQNNCFMXOLPYQJ-KRWDZBQOSA-N 388.536 5.976 30 50 GKEA CCCOc1ccc(/C=N/n2c(-c3ccc(C(C)(C)C)cc3)n[nH]c2=S)cc1 2588690 DBEIDTFMVZJGLG-HZHRSRAPSA-N 394.544 5.576 30 50 GKEA Cc1ccc(CCSc2ccc(C(C)(C)C)cc2)c[n+]1CC(=O)C(C)(C)C 2810248 CVKAMKPAVPJFGU-UHFFFAOYSA-N 384.609 5.530 30 50 GKEA CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 100060554 NYOXRYYXRWJDKP-GYKMGIIDSA-N 384.648 7.597 30 50 GKEA endogenous,in-man CCCCCCCC(=O)N[C@H](Nc1ccc(C)cc1C)C(Cl)(Cl)Cl 3122765 HTDPEZOIKHRDAB-KRWDZBQOSA-N 393.786 5.888 30 50 GKEA CCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1 72175944 PUNOCEUUYUXUGR-UHFFFAOYSA-N 376.625 8.292 30 50 GKEA endogenous,in-man CCCCCCCCCCCCCCCCCCc1ccc(O)c(C(=O)O)c1 107339014 MTZZPKHQCOKLGE-UHFFFAOYSA-N 390.608 7.894 30 50 GKEA Cc1ccc(C2(CNc3oc(-c4cccs4)nc3C#N)CCCCC2)cc1 1857798473 IEKXAUGZHXOIPT-UHFFFAOYSA-N 377.513 5.897 30 50 GKEA CCOc1cc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)ccc1O 689375 FVLVFJOFMANKTB-QFIPXVFZSA-N 378.472 5.013 30 50 GKEA COc1ccc(/C(C)=N/Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1 4795667 GHVVADUXOLVLHG-SSDVNMTOSA-N 392.311 5.962 30 50 GKEA Cc1ccc(N2CCN(/N=C\c3c4ccccc4cc4ccccc34)CC2)cc1 5052951 VRSTZIDDSZZVAL-DIBXZPPDSA-N 379.507 5.458 30 50 GKEA CCCNC(=O)c1ccsc1/N=C/c1cc(Cl)ccc1OCC(C)C 6399688 LYAUPEWPXJPEKB-SSDVNMTOSA-N 378.925 5.327 30 50 GKEA N#Cc1c(/N=C/c2ccc(O)cc2O)oc(-c2ccccc2)c1-c1ccccc1 1021375 NPCPFXOAANMGLI-CVKSISIWSA-N 380.403 5.647 30 50 GKEA CO/N=C/C(=N\Nc1ccc(C)c(C)c1)C(=O)c1ccc(-c2ccccc2)cc1 5218380 AFPNPWYOQBRKPC-QMNJNBOZSA-N 385.467 5.253 30 50 GKEA CCCCCCCn1c(C)nc2c(sc3nc4c(cc32)COC(C)(C)C4)c1=O 59608091 VZMIUZXPFMWQPE-UHFFFAOYSA-N 399.560 5.136 30 50 GKEA Cc1c(/C=N/N=C2/CC[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]23C)cnn1C 1857525438 FTSQLIABFSZKPD-YGNTUMNOSA-N 394.607 5.936 30 50 GKEA Cc1ccc2c(c1)N[C@@H](c1cccs1)C1=C(C[C@@H](c3ccccc3)CC1=O)N2 1216256 UFPYOCJELMMWDZ-OSPHWJPCSA-N 386.520 6.036 30 50 GKEA CCc1ccc(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccnc2)cc1 5059654 OSSGWHOGIFENEL-CCEZHUSRSA-N 379.463 5.393 30 50 GKEA N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCc1ccc(F)cc1 37868544 RHIGILDDKITJSA-UHFFFAOYSA-N 394.418 6.132 30 50 GKEA FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCS 95681693 GTPHVVCYEWPQFE-UHFFFAOYSA-N 380.169 5.045 30 50 GKEA C[Si](C)(C)Cc1ccc(C(=O)/C=C/c2c3ccccc3cc3ccccc23)cc1 169793670 UPYPHMYSCHOVPD-WUKNDPDISA-N 394.590 7.309 30 50 GKEA COc1cccc(/C=C2\N=C(SCc3ccc(Cl)cc3)SC2=O)c1 2833929 HTYCPQVQMBQMBB-YBEGLDIGSA-N 375.902 5.252 30 50 GKEA COc1ccc(-c2nc(-c3ccccc3)nc(Sc3ccccc3)c2C#N)cc1 3041135 QKOAFEUVUFRAAO-UHFFFAOYSA-N 395.487 5.842 30 50 GKEA O=C(Cc1ccccc1)Oc1ccc(/C=C/C(=O)c2ccc(Cl)cc2)cc1 4118316 BZRFPLJDXCMXMW-OVCLIPMQSA-N 376.839 5.384 30 50 GKEA CCCCSc1nnc(C(F)F)n1/N=C/c1ccc(Cl)cc1Cl 13961063 ATAHQFSLRVRVEL-UFWORHAWSA-N 379.263 5.297 30 50 GKEA CCCCc1ccc(/C=C2\C(=O)c3ccccc3C(O)=C2C(=O)OCC)cc1 17724012 GOHHJUPPZZCHLS-HKWRFOASSA-N 376.452 5.141 30 50 GKEA aggregator CC#Cc1cc(C[C@H](CC)CCCC)c(C#CC)cc1C[C@H](CC)CCCC 60290673 CWDFKLNDSGZYPM-DNQXCXABSA-N 378.644 7.947 30 50 GKEA O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)Oc2ccc(Br)cc21 299738342 XXXFEZAHKKEKDI-ACAGNQJTSA-N 386.028 5.078 30 50 GKEA Cc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2F)C3)cc1 672634 NELUQOAPNAPINQ-QYBDOPJKSA-N 398.481 6.114 30 50 GKEA O=C1C[C@H](c2ccco2)CC2=C1[C@@H](c1cccnc1)c1c(ccc3ccccc13)N2 1421742 SLRCJGGZKDHCRA-KOSHJBKYSA-N 392.458 5.786 30 50 GKEA C=CCOc1c(Br)cc(CNc2cc(Cl)ccc2C)cc1OC 2838439 BXSFXTAEWXSEBC-UHFFFAOYSA-N 396.712 5.596 30 50 GKEA Cn1nc(-c2ccccc2)c([C@H](O)C#Cc2ccccc2)c1Sc1ccccc1 3049325 ODZXJAJAOFFFNZ-JOCHJYFZSA-N 396.515 5.323 30 50 GKEA CCCCCCCCCCCCCCCCCCOC(=O)c1ccncc1 43356581 VXDJNEIVBJLMMZ-UHFFFAOYSA-N 375.597 7.500 30 50 GKEA CCc1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 100160581 TUCLDZVEIKWHTI-GIJQJNRQSA-N 383.083 5.230 30 50 GKEA O=C1/C(=C/c2ccc(O)c(Br)c2)Oc2c(Cl)cc(Cl)cc21 299738174 GBWCYHBBKLQXJU-PQMHYQBVSA-N 386.028 5.078 30 50 GKEA O=C1C[C@@H](c2ccc(Cl)c(Cl)c2)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4913960 YXUCIVWFSUIMOF-NEPJUHHUSA-N 392.307 5.059 30 50 GKEA CCOc1ccccc1O[C@H]1CCCC[C@H]1N(CCC#N)Cc1ccccc1 44125531 RRUIMUSBHYCRSA-YADHBBJMSA-N 378.516 5.191 30 50 GKEA CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@@H](C(=O)/C=C/O)[C@@]4(C)CC[C@H]32)C1 257346825 AAUWZCZUOUFZBD-UJJQEZINSA-N 386.532 5.138 30 50 GKEA N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1S[C@H]1CCCCC1=O 1141350 CMJALZODBFVTKZ-HNNXBMFYSA-N 382.432 5.304 30 50 GKEA N#Cc1nc(-c2cccc3ccccc23)oc1NC[C@H]1C[C@@H]1c1cccc(F)c1 1775976491 NIXAPPUTVYQPOF-DYESRHJHSA-N 383.426 5.721 30 50 GKEA C=CCSc1nc2ccccc2n1C(=O)[C@@H]1[C@H](C=C(Cl)Cl)C1(C)C 12384095 OHEUGNXMCDNXGQ-NHYWBVRUSA-N 381.328 5.546 30 50 GKEA CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccco1 18116155 RLXIKKSMSXZEAZ-IQGLISFBSA-N 398.462 5.200 30 50 GKEA Cc1nn(C)cc1/C=N/N=C1\CC[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C 118916367 XKGJSFZJELCKIZ-YWYZZJGASA-N 394.607 5.936 30 50 GKEA CC(C)(C)[C@@H]1C/C(=C/C=C/c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1 253567483 KCIHVQNMKPKFKM-QEIHALDESA-N 382.547 7.291 30 50 GKEA C/C(C[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\Nc1ccccc1 4947636 BNBPRQJNNMDNPD-AZVXTCMLSA-N 398.462 5.509 30 50 GKEA CCCCCCCCCCCCCC[C@@H](C(=O)Oc1ccccc1)[N+](C)(C)C 100657833 FMEWLYBHUZPELA-DEOSSOPVSA-N 390.632 6.758 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=C/C=C/c1ccccc1 252429323 CMPZRKCMQAFYNY-SSORXCPOSA-N 375.284 5.088 30 50 GKEA Cc1c(Oc2ccc(C#N)c(C#N)c2)cccc1Oc1ccc(C#N)c(C#N)c1 787737 WKOSSVDNTFCTPN-UHFFFAOYSA-N 376.375 5.066 30 50 GKEA CCn1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)n1 1857525406 ILNJYEIJHGACFY-KPXLPCJPSA-N 380.576 5.898 30 50 GKEA Clc1ccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19850194 QDHDTIGTKFHBOD-LGUFXXKBSA-N 389.930 5.081 30 50 GKEA CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](CC)CCCC 111421807 FOKDITTZHHDEHD-LAUMOQQDSA-N 394.684 8.784 30 50 GKEA CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1 252695266 XMMKRJBCWGTPOS-CMZLVWFOSA-N 386.576 5.866 30 50 GKEA biogenic N#C[C@@H]1CCCN(Cc2cn(Cc3ccccc3)nc2-c2cc3ccccc3o2)C1 72410020 LBHMEBQZXWGNOZ-FQEVSTJZSA-N 396.494 5.080 30 50 GKEA Clc1ccc2c(c1)N(CCC/N=C1\NC3CCC1CC3)c1ccccc1S2 96027635 GBLLYTDOYUWRLV-UHFFFAOYSA-N 397.975 5.893 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)OCCCCCC(C)C 100016929 SJIDAAGFCNIAJP-UHFFFAOYSA-N 396.700 9.008 30 50 GKEA CCn1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n1 118928013 ILNJYEIJHGACFY-MMIMDNJWSA-N 380.576 5.898 30 50 GKEA CCOC(=O)c1ccc(-c2ccc(/C=C/C(=O)c3ccc(Cl)cc3)o2)cc1 4725645 HPRFFOHDXGVHEH-ACCUITESSA-N 380.827 5.673 30 50 GKEA CCC1C/C(=C\c2ccc3c(c2)OCO3)C(=O)/C(=C/c2ccc3c(c2)OCO3)C1 4916117 RJCPNYNVRFOUSQ-VNIJRHKQSA-N 390.435 5.000 30 50 GKEA Cc1cc2c(cc1C)N[C@@H](c1ccc([N+](=O)[O-])o1)C1=C(CC(C)(C)CC1=O)N2 812843 ZJBQOARWOBPMGC-FQEVSTJZSA-N 381.432 5.027 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2c1ccc(Cl)cc1 1102347 VLDGSSHAIMYNBX-QHCPKHFHSA-N 388.898 6.198 30 50 GKEA Brc1ccc(-c2ccc(/C=N/Nc3nc4ccccc4s3)o2)cc1 4379953 VWAGWNJPAJZIDX-RGVLZGJSSA-N 398.285 5.765 30 50 GKEA N#C[C@H](c1c(Cl)cccc1Cl)[C@@H](CC(=O)c1ccccc1)c1ccccc1 624466 GJUKEXQFCDFTSI-OALUTQOASA-N 394.301 6.657 30 50 GKEA O=C1C[C@@H](c2cccs2)CC2=C1[C@H](c1cccc(F)c1)Nc1ccccc1N2 815794 NPWLIISVSZVNHR-WNSKOXEYSA-N 390.483 5.867 30 50 GKEA C/C(=N/OCc1ccccc1[N+](=O)[O-])c1cccc(N2Cc3ccccc3C2)c1 4051095 VFETZAQHXWAIRR-ULJHMMPZSA-N 387.439 5.056 30 50 GKEA CCC(C)(C)[C@@H]1C/C(=C/c2cccc(O)c2)C(=O)/C(=C/c2cccc(O)c2)C1 253390264 HNTYHZPKCWBXFS-QZARGEEGSA-N 376.496 5.980 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45CCCC[C@]5(C)[C@H]3CC[C@]12C 257349468 OJFSRAVBTAGBIM-OZXJBWNJSA-N 386.664 7.629 30 50 GKEA N#C[C@@H](c1ccc(Cl)cc1Cl)[C@H](CC(=O)c1ccccc1)c1ccccc1 624507 XSJFRQQBUYAFHC-RTWAWAEBSA-N 394.301 6.657 30 50 GKEA O=C1C[C@@H](c2cccs2)CC2=C1[C@@H](c1ccsc1)Nc1ccccc1N2 718172 DECVIFBAUGYMJO-LHSJRXKWSA-N 378.522 5.789 30 50 GKEA C/C(=N/Nc1cc(-c2ccccc2)nc(-c2ccccc2)n1)c1ccc(F)cc1 4989988 TWNCWYDLIUEASC-QRQIAZFYSA-N 382.442 5.786 30 50 GKEA Cc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1 5595809 QVYLNTRNTNXHGH-QFIPXVFZSA-N 383.447 5.086 30 50 GKEA Cc1cc2c(cc1C)N[C@@H](c1ccc(Cl)s1)C1=C(CC(C)(C)CC1=O)N2 720485 DXENZYXDGKOORP-FQEVSTJZSA-N 386.948 6.240 30 50 GKEA C/C(=C\C(=O)c1ccc(Br)cc1)Nc1cc(Cl)cc(Cl)c1 5092152 OBXLGCGELBKVBE-UXBLZVDNSA-N 385.088 5.955 30 50 GKEA COc1cccc([C@@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)c1 1080502 NSEBWRAIRNVQTO-HSZRJFAPSA-N 395.462 5.217 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccc(F)cc1)C2=O 245319093 ZEZJMEPOMUWRBS-ATANXXGXSA-N 394.530 5.712 30 50 GKEA CCOC(=O)[C@@H](C#N)C(c1cccc2ccccc12)c1cccc2ccccc12 640734 RRDOGGURDLJRMR-DEOSSOPVSA-N 379.459 5.828 30 50 GKEA CCCCCCCCCCCC1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC 100723322 OZFGIHXCLQZYEJ-UHFFFAOYSA-N 379.541 5.021 30 50 GKEA CCN1C(c2ccccc2)=C(c2ccccc2)S/C1=C\C=Nc1ccccc1 254656055 CPRQVGSGJMQBAJ-LYHKXEEPSA-N 382.532 6.825 30 50 GKEA CC(C)(C)/C(O)=N/Cc1ccc(Cl)c(/C(O)=N/[C@@H]2CC23CCCCC3)c1 328848822 YNPWVOILVZHPHK-QGZVFWFLSA-N 376.928 5.870 30 50 GKEA CCn1cc(/C=C2/C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)c(C)n1 1857524652 RVYRVPOBLIJZMR-DXCCBIMYSA-N 394.603 6.207 30 50 GKEA C#Cc1ccc(CC(=O)Nc2ccccc2-c2ccc(-c3ccccc3)cc2)cc1 1875353475 UOKNLZDJGYBCCW-UHFFFAOYSA-N 387.482 6.183 30 50 GKEA CCN(CC)c1ccc(Nc2c3c(c(C#N)c4nc5ccccc5n24)CCC3)cc1 3876900 PTMROWAVFRKDFR-UHFFFAOYSA-N 395.510 5.438 30 50 GKEA CC1(C)C=C2C(=C(O)C[C@H](c3ccc(-c4ccccc4)cc3)C2(C#N)C#N)C(=O)C1 22034796 MDBBHSRAETXDHV-HXUWFJFHSA-N 394.474 5.612 30 50 GKEA CCCCCCCOC(=O)c1ccc2c(c1)C(=O)N(c1ccc(C)cc1C)C2=O 2062875 LWWJGBJNFFACHG-UHFFFAOYSA-N 393.483 5.231 30 50 GKEA C=C[C@@]1(C)C[C@H](Sc2ccccc2)O[C@@H]([C@]2(C)C3=C(CCC3=O)CC[C@H]2C)C1 71786318 BZZIHBDJKCVSRV-HDMDDYEVSA-N 396.596 6.572 30 50 GKEA N#Cc1c(SCc2cccc(Cl)c2)sc(C(=O)c2ccccc2)c1N 1402681 YXBBHGXEOGZPCT-UHFFFAOYSA-N 384.913 5.379 30 50 GKEA C=CCSc1nc(-c2ccc(OC)cc2)cc(-c2ccc(OC)cc2)c1C#N 2361617 FFUIHBRBSLNTHU-UHFFFAOYSA-N 388.492 5.583 30 50 GKEA CCCCOc1ccc(C(=O)Nc2sc3c(c2C#N)C[C@@H](C(C)C)OC3)cc1 2867420 JREQJWHMPMKBQE-IBGZPJMESA-N 398.528 5.148 30 50 GKEA Cc1cccc(NC(=O)[C@]2(C#N)[C@@H](c3ccccc3)[C@@]2(C)C(=O)c2ccccc2)c1 4751702 ACLHWTNOKIPEGY-HRNNMHKYSA-N 394.474 5.130 30 50 GKEA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C#N)CC[C@@H](CC)C2 2777425 VNQFRPVAIGQNOF-UZLBHIALSA-N 396.556 5.548 30 50 GKEA CCCOc1cccc([C@@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)c1 4614131 SRWVLYILVSBFJV-QHCPKHFHSA-N 376.500 5.697 30 50 GKEA O=C1C[C@H](c2ccc(Cl)cc2Cl)C2=C(C[C@@H](c3cccs3)CC2=O)N1 4915997 CJLXPQWQMWMYTE-ZWNOBZJWSA-N 392.307 5.059 30 50 GKEA COC(=O)c1ccc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1 912730 NGKIFXDWBMJNPB-HSZRJFAPSA-N 399.471 5.340 30 50 GKEA C=C(C)c1cccc(C(C)(C)NC(=O)N(Cc2ccccc2)Cc2ccco2)c1 1203949 QIYXXLIOZPSGPR-UHFFFAOYSA-N 388.511 5.960 30 50 GKEA aggregator C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@@H](OC(=O)c1ccccc1)c1ccnc2ccccc12 138747593 XOEFQGQIXMPRIN-WQTPVJRFSA-N 398.506 5.029 30 50 GKEA biogenic,in-vitro CC(C)c1ccc(C=NN2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 252429382 JBNAJBGCXOCMFR-UHFFFAOYSA-N 395.550 5.532 30 50 GKEA Oc1c(Cl)cc(Cl)cc1C=Nc1cccc2c(-c3ccccc3)ccnc12 254702436 ZLLMKXDQRLPXBW-UHFFFAOYSA-N 393.273 6.665 30 50 GKEA Oc1c(Br)cc(Br)cc1/C=N/c1ccc(Cl)cc1 100454451 DGCIMNKMVAQVCH-REZTVBANSA-N 389.474 5.321 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccc(C=O)cc1[N+](=O)[O-] 101014134 GYXKOYYPQUNYIY-UHFFFAOYSA-N 391.552 7.267 30 50 GKEA CCCCCCCCCCCCCCCCCCOc1ccc(C(=O)O)cc1 100064253 TZEWVAHWYIHCEC-UHFFFAOYSA-N 390.608 8.025 30 50 GKEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(F)cc1F)C(=O)C[C@H]2c1cccs1 1079493 HJVAGIZBGKWNIS-ZDUSSCGKSA-N 387.451 5.190 30 50 GKEA N#Cc1ccc(Oc2ccc(-c3ccc(Oc4ccc(C#N)cc4)cc3)cc2)cc1 2819983 SZPMNHYAQPLNOP-UHFFFAOYSA-N 388.426 6.682 30 50 GKEA CCCCCCCCCCCCCCCCSc1ccc(Cl)cc1N 100853158 HOLWQJCUBBPKAN-UHFFFAOYSA-N 384.073 8.496 30 50 GKEA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1CC/C2=N\N=C\c1cccc(F)c1 245240854 UJLUQXYREFDZQR-HECRVTJKSA-N 390.502 5.863 30 50 GKEA C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1ccc(F)cc1)C2=O 1857666641 ZEZJMEPOMUWRBS-GODBVAIMSA-N 394.530 5.712 30 50 GKEA CCCCCCCC(=O)Nc1sc(C)c(-c2ccc([C@@H](C)CC)cc2)c1C#N 2773582 JSHOEHIGSTUSBF-KRWDZBQOSA-N 396.600 7.408 30 50 GKEA CCC(C)(C)[C@@H]1CCc2sc3ncnc(N/N=C(\C)c4cccs4)c3c2C1 4953896 SKTJZNMZJOLCJL-FIKYGGOLSA-N 398.601 6.130 30 50 GKEA CC(C)c1ccc(/C=N/N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 19805800 JSZKYNVWSMVCQK-SGWCAAJKSA-N 397.566 5.551 30 50 GKEA C=CCCCCCCCCC(=O)NCC[N+](C)(C)CCCCCCCCCC 101012089 SCQLORNXOVRPSG-UHFFFAOYSA-O 395.696 6.627 30 50 GKEA COc1ccc2ccccc2c1[C@H]1Nc2ccccc2NC2=C1C(=O)CC(C)(C)C2 4757854 GYEXNDKGUFNXPL-RUZDIDTESA-N 398.506 6.070 30 50 GKEA CC(C)c1ccc(/C=C\C(=O)c2ccc(OC(=O)/C=C/c3ccccc3)cc2)cc1 12856572 ZWOITPSLJHNNDZ-OMYAATJGSA-N 396.486 6.325 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2OC(=O)c1ccccc1 252694935 RZJSCADWIWNGKI-GWLNESLPSA-N 392.539 5.744 30 50 GKEA biogenic Cc1ccc(-c2ccc(C=C3C(=O)c4ccccc4C3=O)o2)c(Br)c1 1015010 WYGJLVWHNSZPRG-UHFFFAOYSA-N 393.236 5.480 30 50 GKEA FC(F)(F)c1ccc(/C=N/n2c(-c3cccc(Cl)c3)n[nH]c2=S)cc1 6191598 HTQPDTXPODCBRA-ZVBGSRNCSA-N 382.798 5.162 30 50 GKEA N#CCOc1cc(F)ccc1NC(=O)c1ccc(-c2cccc(Cl)c2)s1 120113826 AAEISHXWAZCFSV-UHFFFAOYSA-N 386.835 5.362 30 50 GKEA CCCCCCCCCCn1c2ccc([N+](=O)[O-])cc2c2cc([N+](=O)[O-])ccc21 3129982 IECIGBHIMWKNMZ-UHFFFAOYSA-N 397.475 6.752 30 50 GKEA O=[N+]([O-])c1ccc(N/N=C/c2ccc(-c3ccc(Br)cc3)o2)cc1 4737497 MLIAGQPVEVYXHG-YBFXNURJSA-N 386.205 5.063 30 50 GKEA COc1ccc(C(=O)/C=C(\C)Nc2ccc(Br)c(Cl)c2)cc1 5093025 IFFKVHCJTXCLNZ-PKNBQFBNSA-N 380.669 5.310 30 50 GKEA Cc1cc([C@@H]2C3=C(CC(C)(C)CC3=O)N=C3c4ccccc4C(=O)[C@@H]32)cc(C)c1O 19569938 KREDMCGDINHIFH-IFMALSPDSA-N 399.490 5.051 30 50 GKEA CCCCCCCC/C=C\CCCCCCCC(=O)c1nc2ncccc2o1 34803408 YMLAXVVBJJHSKD-KTKRTIGZSA-N 384.564 7.443 30 50 GKEA in-vitro Cc1cccc(C)c1/N=C(\c1ccccc1)C(O)(c1ccccc1)c1ccccc1 1875320960 OXZOXCUSIOUEMN-ORIPQNMZSA-N 391.514 6.360 30 50 GKEA CCOc1nc(-c2ccc(Br)cc2)cc(-c2ccc(C)cc2)c1C#N 2585128 YQEYUNOHYUDODZ-UHFFFAOYSA-N 393.284 5.757 30 50 GKEA C=CCOc1ccc(/C=C2\SC(=S)N([C@H](C)c3ccccc3)C2=O)cc1 2677960 MESAXWLEEXTUOR-ATPAHOSSSA-N 381.522 5.214 30 50 GKEA Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccncc2)cc1 4281047 PLLUJKZTUUWJBV-KBMIEXCESA-N 381.479 5.370 30 50 GKEA Clc1ccc2nc(N/N=C/c3nc4ccccc4[nH]3)nc(-c3ccccc3)c2c1 5125767 HZNGFUYZSXFEDD-ZMOGYAJESA-N 398.857 5.273 30 50 GKEA N#CCCSc1nc(-c2cccs2)cc(-c2ccc(Cl)cc2)c1C#N 13284601 INCUPCBLGRXGKK-UHFFFAOYSA-N 381.913 6.008 30 50 GKEA C=CCOc1cccc([C@H](Nc2cccc(C)n2)c2ccc3cccnc3c2O)c1 15015710 PUKGHUXPNZRMAT-QHCPKHFHSA-N 397.478 5.410 30 50 GKEA Cc1nn(C)cc1C(=O)/C=C\c1ccc(COc2cccc(Cl)c2Cl)o1 30851994 OWXIFFAXRRVZLT-HJWRWDBZSA-N 391.254 5.103 30 50 GKEA C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](O)CC[C@@]43C)[C@H]1C/C(=C\c1ccccc1)C2=O 253500733 PORULZDRKHXBSZ-PSUVGDFMSA-N 376.540 5.573 30 50 GKEA COc1cccc(C/N=C/c2ccc(O)c(Cc3c(F)cccc3Cl)c2O)c1 1392567 HWQBLGFCVMMWNV-DHRITJCHSA-N 399.849 5.109 30 50 GKEA O=C(Nc1ccccc1C(F)(F)F)c1ccsc1/N=C/c1cccs1 6829304 WEMNCCHJGIFCTR-UFFVCSGVSA-N 380.416 5.831 30 50 GKEA [N-]=[N+]=Nc1ccc2c(c1)Oc1cc(N=[N+]=[N-])ccc1C21OC(=O)c2ccccc21 13477488 GMXYWXQBRJLVPV-UHFFFAOYSA-N 382.339 6.138 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccccc1[N+](=O)[O-] 1022977 QYIAPRQSCIVHLK-DEOSSOPVSA-N 398.462 6.058 30 50 GKEA C=CCN(C(=O)c1ccccc1)[C@@H](C#N)c1ccccc1OCc1ccccc1 1078983 OUTFLSVCYLNOHP-QHCPKHFHSA-N 382.463 5.159 30 50 GKEA Cc1ccc(Cc2cnc(/N=C(\O)CN3CCC(C)CC3)s2)cc1Cl 49705644 YOWORXDQOXMCNB-UHFFFAOYSA-N 377.941 5.016 30 50 GKEA CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1 2555391 JTZCTMAVMHRNTR-UHFFFAOYSA-N 378.925 6.390 30 50 GKEA biogenic,in-vitro Cc1ccc2c(c1)N[C@@H](c1ccc(C)o1)C1=C(C[C@H](c3ccccc3)CC1=O)N2 5091664 CFLBRKUCPQYQPK-BVZFJXPGSA-N 384.479 5.876 30 50 GKEA Cc1sc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(C#N)c1-c1ccccc1 668987 NEALZMPJGRAKNJ-UHFFFAOYSA-N 397.843 5.409 30 50 GKEA CCCCC#C[C@@H](O)c1c(-c2ccccc2)nn(C)c1Sc1ccccc1 3049341 CUQCGQUDGRTVKQ-HXUWFJFHSA-N 376.525 5.465 30 50 GKEA C/C(=N\Nc1nc(-c2ccc(C)cc2)cs1)c1ccc(Br)cc1 4199196 NGHYGVUVNZDGJS-FYJGNVAPSA-N 386.318 5.717 30 50 GKEA CC(C)(C#N)c1ccc(N/C(O)=N/[C@H]2CCCc3cn(C4CCCC4)nc32)cc1 329389869 SAXXXOPWHPFOQI-FQEVSTJZSA-N 391.519 5.203 30 50 GKEA CSc1ccc(/C=C/C(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)cc1 4845988 FRNHKJCFMZOCFF-CXUHLZMHSA-N 387.504 5.486 30 50 GKEA aggregator C/C(=N\N1C(=O)c2ccccc2N[C@@H]1c1ccccc1Cl)c1ccccc1O 4872323 LQVIENAJCRBSOD-NFCNUSAFSA-N 391.858 5.036 30 50 GKEA Cc1cc(-c2ccc(/C=C3/Sc4ccccc4C3=O)o2)c([N+](=O)[O-])cc1C 16662392 LSKVZJYZJMDXCO-RGVLZGJSSA-N 377.421 5.801 30 50 GKEA CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H]4[C@@H]5O[C@H]5CC[C@]4(C)[C@@H]3CC[C@]12C 254448141 FVUXRLSHCHFWTB-OVSIMSPQSA-N 386.664 7.485 30 50 GKEA S=C(N/N=C/c1ccc(OCc2ccccc2)cc1)Nc1cccc(Cl)c1 2552779 BKBXZOTYWVHJHM-OEAKJJBVSA-N 395.915 5.240 30 50 GKEA CCCCCOc1ccc(/C=N/n2c(-c3ccccc3OC)n[nH]c2=S)cc1 5825018 PGBHFXMTYKXYSJ-PXLXIMEGSA-N 396.516 5.067 30 50 GKEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(OC)cc1 6783356 BPXODAZMRRMRHY-UHFFFAOYSA-N 384.483 5.762 30 50 GKEA Cc1nn(C)cc1/C=C1/C[C@@H]2[C@H]3CC[C@H]4CCCC[C@]4(C)[C@@H]3CC[C@]2(C)C1=O 245239598 KVDDTNQRMJYZPQ-WYXNBAMHSA-N 380.576 5.724 30 50 GKEA Cc1nc2ccc(N=C(O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cn2n1 328592246 ZLVPWLVWGJPGNT-UHFFFAOYSA-N 396.372 5.360 30 50 GKEA C/C(=N\N=c1/[nH]c(-c2ccc([N+](=O)[O-])cc2)cs1)c1cccc2ccccc12 5910341 NIGCHHLCWVUNPV-OEAKJJBVSA-N 388.452 5.130 30 50 GKEA CC[C@H]1CCc2c(sc(NC(=O)[C@H](C)Oc3ccc(C)cc3C)c2C#N)C1 5984962 XUBGARVOXUKTSA-HOTGVXAUSA-N 382.529 5.158 30 50 GKEA CCCCC[C@H]1O[C@H]1C/C=C\C/C=C\C/C=C\CCC/C(O)=N/S(C)(=O)=O 27646462 UPGGGACSUDOHOT-AWVFLLPBSA-N 397.581 5.259 30 50 GKEA in-vitro C[C@H]1CC[C@@H]2[C@H](C)[C@@H]3[C@@H](C[C@@H]4[C@H]5CCC6=CC(=O)CC[C@]6(C)[C@@H]5CC[C@]34C)N2C1 253534755 XRXKXXULHUCVCA-AVRGHFFBSA-N 395.631 5.863 30 50 GKEA N#Cc1ccc(C(=O)OCc2ccc(-c3cccc(Cl)c3Cl)o2)c(F)c1 2857755 UTXQTAPWNMIPSP-UHFFFAOYSA-N 390.197 5.621 30 50 GKEA CCCCCCCCCCCCCCCCSc1cccc(C(=O)O)c1 78073378 QNFMYAXYAXTPTA-UHFFFAOYSA-N 378.622 7.958 30 50 GKEA CCn1ncc(/C=C2\C[C@@H]3[C@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@]3(C)C2=O)c1C 252608584 HLNMGFKCMXUKSU-AJYMAECWSA-N 394.603 6.207 30 50 GKEA C=C(C)CSc1nc(Cc2ccccc2)nc2sc3c(c12)CC(C)(C)OC3 1826678 WLPLUPRWIWNUDA-UHFFFAOYSA-N 396.581 5.802 30 50 GKEA CN1CCc2nc(SCc3ccc(F)cc3)c(C#N)c(-c3cccs3)c2C1 20073727 LKPKNXACCIFVPX-UHFFFAOYSA-N 395.528 5.101 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O 59640852 LMIJIHJZVURGQK-UHFFFAOYSA-N 391.618 5.252 30 50 GKEA biogenic,in-vitro COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3ccccc3[nH]c2=O)cc1 71789392 YIJGNIIQDRGGFT-DTQAZKPQSA-N 381.431 5.100 30 50 GKEA in-vitro N#C[C@]1(c2ccccc2)C/C(=C/c2cccs2)C(=O)/C(=C/c2cccs2)C1 253415779 KTZAIMPHPYLLNW-AWAPEBCFSA-N 387.529 6.101 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccc([N+](=O)[O-])cc1 754925 WOSPGTYVLHSBKI-XMMPIXPASA-N 398.462 6.058 30 50 GKEA O=C1C[C@@H](c2ccc(F)cc2)CC2=C1[C@H](c1ccncc1)Nc1ccccc1N2 4759410 PHFNDQTVEYYEFF-XDHUDOTRSA-N 385.442 5.200 30 50 GKEA CCC(C)(C)[C@H]1CCc2sc3ncnc(N/N=C/c4cccc(O)c4)c3c2C1 5063385 LBJIJJHEFFVDTQ-FCUAXUHVSA-N 394.544 5.384 30 50 GKEA CCOc1cc(/C=C2\Sc3ccccc3C2=O)ccc1OCc1ccccc1 15009506 LGPBPKSZRDIBEW-HAHDFKILSA-N 388.488 5.994 30 50 GKEA CCCCCCCCCCCCCCCCNS(=O)(=O)c1ccccc1N 101013945 XQNIMDLCWSAZKL-UHFFFAOYSA-N 396.641 6.028 30 50 GKEA CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@H]4CC=C(C(C)=O)[C@@]4(C)CC[C@H]32)C1 253500137 XMMKRJBCWGTPOS-CVZDMUACSA-N 386.576 5.866 30 50 GKEA biogenic C=C(Cl)COc1nc2cc(F)ccc2cc1CN[C@H](C)c1csc(C)n1 15073040 HXFIHAPBNYNTGX-GFCCVEGCSA-N 391.899 5.121 30 50 GKEA COc1cc(/C=N/c2ccc(/N=N/c3ccccc3)cc2)cc(OC)c1OC 100033127 CDSDLIBGZVXUJN-DPWLSMTKSA-N 375.428 5.878 30 50 GKEA Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)cc2)cc1 4199722 HALYYPSSMMGSJS-BCHFMIIMSA-N 396.490 5.680 30 50 GKEA O=C1C[C@H](c2cccs2)CC2=C1[C@H](c1ccccc1)n1c(nc3ccccc31)N2 4741585 FUIDCKQORIUWKU-MWTRTKDXSA-N 397.503 5.514 30 50 GKEA O=C(/C=C/c1ccc(OCc2ccccc2)cc1)c1ccc(Br)cc1 5073298 GRLSDDSZURUVOB-OVCLIPMQSA-N 393.280 5.924 30 50 GKEA CC1=C([C@H](C2=C(O)CC(C)(C)CC2=O)c2ccc(F)cc2)C(=O)CC(C)(C)C1 221679944 WSTCOHWFQJSXFV-OAQYLSRUSA-N 384.491 5.816 30 50 GKEA N#C[C@@H](c1cccc2ccccc12)[C@H](CC(=O)c1ccccc1)c1ccccc1 2549042 OVKHUJADPIAQQQ-FTJBHMTQSA-N 375.471 6.504 30 50 GKEA COc1cccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccncc2)c1 4973555 MFAWMWGIMDIRIC-BVZFJXPGSA-N 397.478 5.070 30 50 GKEA Cc1c(Cl)cccc1OCc1ccc(/C=C/C(=O)c2nn(C)cc2Cl)o1 6921311 YTIHGSKUNLHBNW-CMDGGOBGSA-N 391.254 5.103 30 50 GKEA COc1ccc(/C=C2\C[C@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@@]3(C)C2=O)cc1 1857801106 LJUDTXPEYPVAHO-QIYPZCBOSA-N 392.583 6.690 30 50 GKEA biogenic Sc1nnc(-c2ccccc2)n1/N=C/c1ccc(-c2ccccc2Cl)o1 5647966 TXOUIODOMUXUDR-CIAFOILYSA-N 380.860 5.029 30 50 GKEA CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCC 101019838 PCPVQTNQMJCULF-UHFFFAOYSA-N 395.716 8.725 30 50 GKEA C[C@]12CC[C@@H]3[C@H](CC[C@@H]4CCCC[C@@]43C)[C@H]1C/C(=C\c1ccccc1Cl)C2=O 245228626 ABPLWVLRVBSYHB-REMOHXRSSA-N 397.002 7.335 30 50 GKEA CC1(C)/C(=C\C=Nc2ccccc2)N(CCCCCC(=O)O)c2ccccc21 334159460 ZAZBSXXWBGDYDV-VEMBGVSCSA-N 376.500 5.716 30 50 GKEA N#C[C@H](c1ccc(Cl)cc1Cl)[C@H](CC(=O)c1ccccc1)c1ccccc1 624512 XSJFRQQBUYAFHC-NHCUHLMSSA-N 394.301 6.657 30 50 GKEA C=CCNC(=S)Nc1ccc2nc3c4ccccc4c4ccccc4c3nc2c1 5051288 FTMAEFVWNUSABB-UHFFFAOYSA-N 394.503 5.562 30 50 GKEA O=C(C[n+]1ccc(-c2ccc3ccccc3c2)nc1)c1cccc(C(F)(F)F)c1 5905876 ONUBNAMCLRBQOP-UHFFFAOYSA-N 393.388 5.091 30 50 GKEA COc1ccccc1[C@@H]1Nc2cc(C)c(C)cc2NC2=C1C(=O)CC(C)(C)C2 6275848 MFXAWMGKEHRSBG-QHCPKHFHSA-N 376.500 5.534 30 50 GKEA CCCCCCCCCC[C@@H](C(=O)c1ccc(OC)c(OC)c1)[N+](C)(C)C 97950632 WSBIWGAVHRAABE-FQEVSTJZSA-N 378.577 5.492 30 50 GKEA CC1(C)CC(=O)C2=C(C1)N(c1ccc(Cl)cc1)C(=O)C[C@H]2c1cccs1 1076247 ZTLBCVYDVZTBHU-HNNXBMFYSA-N 385.916 5.565 30 50 GKEA C/C(=N\N1CCN(c2ccc(Cl)cc2)CC1)c1ccc(-c2ccccc2)cc1 5494476 LSGMYUXMWNOLQH-LGUFXXKBSA-N 389.930 5.553 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccc(C(=O)OC)cc1 100225229 WQOJBUZKWYRALG-UHFFFAOYSA-N 376.581 7.333 30 50 GKEA COc1ccccc1/C=C/C(=O)c1cc(C)ccc1OC(=O)c1cccs1 4279039 UGXAXXBFDZLLND-ZHACJKMWSA-N 378.449 5.180 30 50 GKEA CCOc1nc(-c2c(Cl)cccc2Cl)cc(-c2ccc(OC)cc2)c1C#N 2546803 OOUXQWSVQHUJKH-UHFFFAOYSA-N 399.277 6.001 30 50 GKEA CCOc1cc(/C=C/C(=O)c2ccccc2)ccc1OCc1ccccc1Cl 4836915 IEQXMKLSFWMELP-WYMLVPIESA-N 392.882 6.214 30 50 GKEA biogenic,in-vitro CCCCCCCCCCCCSC(=O)Nc1ccc(C(=O)OCC)cc1 100971033 PRJVUPQWHMQCFR-UHFFFAOYSA-N 393.593 7.049 30 50 GKEA CC1(C)OB(c2ccc(-c3ccccc3OCc3ccccc3)cc2)OC1(C)C 409420656 ODTMDOYTVUWQHJ-UHFFFAOYSA-N 386.300 5.232 30 50 GKEA N#Cc1nc(C2CCCCC2)oc1NC[C@H](c1ccccc1)N1CCCCC1 1775978092 ZKWQDLDRRPEYSV-OAQYLSRUSA-N 378.520 5.233 30 50 GKEA COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccccn2)cc1 5137179 GBAAEFXMKIWZKF-GKVSMKOHSA-N 397.478 5.070 30 50 GKEA CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1 5175588 IXNQOUFNDHVYJK-JOCHJYFZSA-N 394.902 5.503 30 50 GKEA CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO 32840912 UMEKPPOFCOUEDT-QFIPXVFZSA-N 386.617 5.925 30 50 GKEA endogenous,in-man CCCCCCCCCCCCSC(=O)Nc1ccccc1C(F)(F)F 101018444 YXOJENLUSYMTDM-UHFFFAOYSA-N 389.527 7.891 30 50 GKEA CC[C@H](Oc1ccc(C)c(C)c1)C(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 648018 QDPDMGZCWMXMCS-DJJJIMSYSA-N 382.529 5.158 30 50 GKEA Cc1cc([C@H](C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1ccccc1 1049128 FFWHGKJNXRYADL-LJQANCHMSA-N 395.289 6.210 30 50 GKEA O=C1CCCC2=C1[C@H](c1ccccc1Cl)CC(=O)N2c1ccc(F)cc1F 1079587 XRKBMIXLGFNHIL-AWEZNQCLSA-N 387.813 5.146 30 50 GKEA CCN1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(OC)cc1 1278090 GOUCABWGZLQPBR-HSZRJFAPSA-N 376.500 5.332 30 50 GKEA C=C[C@H]1CC12c1cc(Br)ccc1-c1ccc(Br)cc12 63142573 LZJYNJKWXMMBDE-JTQLQIEISA-N 376.091 5.684 30 50 GKEA in-vitro C=CCN1C(=O)/C(=C\c2ccc3c(c2)c2ccccc2n3CC)SC1=S 2833262 FPIXAIRWFABRNY-CPNJWEJPSA-N 378.522 5.202 30 50 GKEA Cc1ccc(N/C(=C\C(=O)c2ccc(Br)cc2)C(F)(F)F)cc1 4707117 OCZCYCVUPWRKAR-YBEGLDIGSA-N 384.195 5.499 30 50 GKEA CCC[C@@H]1/C(=N\O)[C@H](C)[C@H](c2ccc(Cl)cc2)N[C@H]1c1ccc(Cl)cc1 138828953 WETLHCJOVDJFEY-CLHHHMOMSA-N 391.342 6.262 30 50 GKEA COc1ccccc1-c1n[nH]c(=S)n1/N=C/c1ccc(-c2ccccc2)cc1 6166207 HCAUTFOCINESLO-HZHRSRAPSA-N 386.480 5.165 30 50 GKEA CC[C@]1(C)Oc2ccccc2[C@@H]2O[C@@](C)(C#CC[N+]3(C)CCCCC3)CC[C@H]21 230056619 RMPGUSXNDYXSIL-VZVHPENPSA-N 382.568 5.108 30 50 GKEA biogenic Cc1c(Cc2ccccc2)c(NC2CCCCC2)n2c(nc3ccccc32)c1C#N 4160107 BQUCLEHXSLTZKB-UHFFFAOYSA-N 394.522 6.003 30 50 GKEA C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc2ccccc2c1 12350215 RQZFRMOIDYEMKM-OYKKKHCWSA-N 377.900 6.453 30 50 GKEA CCOc1cc(/C=C(/C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O 12946512 TXYSCNYDYNITQA-RGEXLXHISA-N 399.446 5.664 30 50 GKEA CCCCc1c(C)c(C#N)c2nc3ccccc3n2c1-n1cnc2ccccc21 4136213 OUUPVJBUJVBPSE-UHFFFAOYSA-N 379.467 5.349 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@@H]2c1ccc2c(c1)OCO2 647651 OSSYWOWQEYISMM-QHCPKHFHSA-N 397.474 5.769 30 50 GKEA Cc1c(Br)cccc1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 5678020 XLEIQCVPBLIPGB-RGVLZGJSSA-N 385.217 5.676 30 50 GKEA C=CCc1cc(C(C)(C)c2ccc(OC(C)=O)c(CC=C)c2)ccc1OC(C)=O 86012687 GJTZQXNRNNDGRG-UHFFFAOYSA-N 392.495 5.320 30 50 GKEA Cc1nn(C)cc1/C=C1\C[C@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]2(C)C1=O 118921971 KVDDTNQRMJYZPQ-CCNZDMEYSA-N 380.576 5.724 30 50 GKEA CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]45O[C@@H]4CCC[C@]5(C)[C@@H]3CC[C@]12C 257350612 YSHCPAAHOVSKSB-PWRNOJCPSA-N 386.664 7.629 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)cc1 100068661 YASWBJXTHOXPGK-UHFFFAOYSA-N 375.597 7.592 30 50 GKEA COc1ccc(Oc2cccc3c2C(=O)/C(=C\N(C)C)[C@H]3c2ccccc2)cc1 1383494 QJTRKHPSAFINCA-ODFZLOHPSA-N 385.463 5.261 30 50 GKEA O=C(C1=C(O)C(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1)c1ccccc1 5596001 DDCCYGYPRUDTEH-HXUWFJFHSA-N 389.838 5.123 30 50 GKEA CN(/N=C\c1cccc(F)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1 32691023 PKNIEUROUJMXJN-ONUIUJJFSA-N 382.442 5.420 30 50 GKEA N#Cc1cccc(CSc2nnc(Nc3ccccc3)n2-c2ccccc2)c1 4978644 AGEOHMMRAHZSCG-UHFFFAOYSA-N 383.480 5.175 30 50 GKEA Oc1ccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)cc1 32691028 ZTXSGZSGMALTMH-MYYYXRDXSA-N 384.414 5.101 30 50 GKEA Cc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cccnc2)cc1 1148545 PGKYTHMRHSCDLG-UQBPGWFLSA-N 381.479 5.370 30 50 GKEA O=C1C=C(Nc2ccc(Br)c(Cl)c2)C[C@H](c2ccccc2)C1 1216171 AUAULTUWHKOKKB-ZDUSSCGKSA-N 376.681 5.545 30 50 GKEA CCCCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cc1 4459791 QXGRKERNDASTRM-XMMPIXPASA-N 390.527 6.087 30 50 GKEA O=C(/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1)c1ccc([N+](=O)[O-])cc1 5031225 AMUFVGLELAQVAV-RMKNXTFCSA-N 388.206 6.058 30 50 GKEA CC(C)CCC(=O)O[C@H]1CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 253531913 PPYHLSBUTAPNGT-CXERTWDYSA-N 386.576 5.866 30 50 GKEA O=[N+]([O-])c1ccc(N/N=C(\N=N\c2cccc([N+](=O)[O-])c2)c2ccccc2)cc1 4566498 PALRFYDWEPFMJH-YMGPPEANSA-N 390.359 5.061 30 50 GKEA COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1 4632171 WCTQWIODOGMFPF-QHCPKHFHSA-N 395.462 5.217 30 50 GKEA COc1ccc(/C=N\Nc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)n2)cc1 32691026 BRGRSZBUTNUMAK-QQXSKIMKSA-N 398.441 5.404 30 50 GKEA CCOC(=O)c1c(-c2ccc(-c3ccccc3F)cc2)c(C#N)c(CC)n1C 204438745 ZIRJEACENIGTJT-UHFFFAOYSA-N 376.431 5.109 30 50 GKEA COc1ccc([C@H]2CC(=O)C(c3ccccc3)=C(Nc3ccccc3)S2)cc1 3052279 VTOSBOIXMCTQIN-JOCHJYFZSA-N 387.504 5.923 30 50 GKEA C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@H]1C/C(=C/c1ccc(Cl)cc1)C2=O 252695188 WCHUABIOEGJTRD-DSZJGUFESA-N 392.926 6.164 30 50 GKEA biogenic CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC(=O)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C 257346681 GWOSBUGZGFVDDS-QXKHOGSXSA-N 398.631 6.776 30 50 GKEA CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1 629515 JGLMCEREXQUKPR-UHFFFAOYSA-N 383.919 5.313 30 50 GKEA C=CCOc1ccc([C@@H](Nc2ccccn2)c2ccc3cccnc3c2O)cc1 2743319 MIRAELMWLIJDLU-JOCHJYFZSA-N 383.451 5.102 30 50 GKEA CC(C)(C)c1ccc(/C=C(/C(=O)c2ccccc2)c2nc3ccccc3o2)cc1 4818914 LCDILZZCRPNBIK-FXBPSFAMSA-N 381.475 6.549 30 50 GKEA O=C(/C(=C\c1ccc(Cl)cc1)c1nc2ccccc2s1)c1ccccc1 5050567 SSFOOHAWZOBIOZ-NBVRZTHBSA-N 375.880 6.373 30 50 GKEA C=C(C)c1cccc(C(C)(C)NC(=O)NC2(CN3CCCC3)CCCCC2)c1 4721493 UEKCZEVEAGDNNP-UHFFFAOYSA-N 383.580 5.053 30 50 GKEA CCC/C(=N\NS(=O)(=O)c1ccc(CC(C)C)cc1)c1ccc(Cl)s1 17081639 XKICEIABKDIKHV-CAPFRKAQSA-N 398.981 5.083 30 50 GKEA C#Cc1ccc(-c2cc(-c3ccc(C#C)cc3)cc(-c3ccc(C#C)cc3)c2)cc1 137237092 XJIJQOFZIULKCI-UHFFFAOYSA-N 378.474 6.632 30 50 GKEA N#Cc1c(N=Cc2c[nH]c3ccccc23)oc(-c2ccccc2)c1-c1ccccc1 252615485 JSYVLUHZOPVFCV-UHFFFAOYSA-N 387.442 6.717 30 50 GKEA N#Cc1c(NC(=O)c2cc(F)c(F)cc2Cl)sc2c1CCCCCC2 2084460 RUWJXJOZGLFZSL-UHFFFAOYSA-N 380.847 5.463 30 50 GKEA CC(C)(C)c1cc(/C=N/Nc2ccc(C(F)(F)F)cn2)cc(C(C)(C)C)c1O 5061328 DEZSFPTZBWNNEW-KBKYJPHKSA-N 393.453 5.847 30 50 GKEA CCSC1=N/C(=C\c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)S1 5102387 PMMALLNKBHDDLN-PTNGSMBKSA-N 377.575 5.711 30 50 GKEA CCn1cc(/C=C2/C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)c(C)n1 1857524654 RVYRVPOBLIJZMR-QTPNAWKWSA-N 394.603 6.207 30 50 GKEA Oc1c(/C=N/c2cccc3nsnc23)cc(Br)c2ccccc12 1228796 AHKNHNCHSAXLIZ-DJKKODMXSA-N 384.258 5.063 30 50 GKEA CCOC(=O)[C@@H]1C(=O)C=C(c2ccc(C)cc2)C[C@H]1c1ccc(F)c(Cl)c1 253429012 RTRBQCXIWDTMSI-UWJYYQICSA-N 386.850 5.107 30 50 GKEA Cc1ccc(C(=O)/C(=C\c2ccc3c(c2)OCO3)c2nc3ccccc3o2)cc1 13584155 UXJXCJSRFNNHEK-LDADJPATSA-N 383.403 5.288 30 50 GKEA C#CCN(Cc1ccco1)Cc1nc(-c2ccc(OC)c3ccccc23)oc1C 20914418 AODKUZRAMNVUSY-UHFFFAOYSA-N 386.451 5.040 30 50 GKEA C=CCN1C(=O)c2c(cc(Oc3ccccc3)cc2[N+](=O)[O-])Oc2ccccc21 1072058 RSZADFNBPPVAQR-UHFFFAOYSA-N 388.379 5.326 30 50 GKEA CN1C/C(=C/c2cccc3ccccc23)C(=O)/C(=C\c2cccc3ccccc23)C1 33295156 OEDJFAJIJMSAON-YFJQDTPYSA-N 389.498 5.975 30 50 GKEA C[C@@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1C/C(=C\c1cccs1)C2=O 1857524757 IWWSCPLMANPYFX-JOXGCDCTSA-N 382.569 5.634 30 50 GKEA CC(C)=C[C@@H]1[C@@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)C1(C)C 2007500 FJDPATXIBIBRIM-VSKRKVRLSA-N 375.468 5.825 30 50 GKEA in-man CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N\O)CC[C@@]4(C)[C@@H]3CC[C@@]12C 2332912551 QNTASHOAVRSLMD-VUYIOIKASA-N 399.663 7.858 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Nc1ccc3ccccc3c1[C@H]2c1cccc([N+](=O)[O-])c1 1203805 IMCSTOUGZDWKJG-JOCHJYFZSA-N 398.462 5.949 30 50 GKEA O=C(C1=C(c2ccccc2Cl)SNC(c2ccccc2)=N1)c1ccccc1 5736064 COHCYIHZHCYHCP-UHFFFAOYSA-N 390.895 5.590 30 50 GKEA O=C1/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)Sc2ccccc21 843042 MMIFIABVYLHZRG-ZDLGFXPLSA-N 383.812 5.838 30 50 GKEA COc1ccc(/C=C2\C[C@@H]3[C@@H]4CC[C@H]5CCCC[C@]5(C)[C@@H]4CC[C@@]3(C)C2=O)cc1 257356975 LJUDTXPEYPVAHO-YXTRXRCVSA-N 392.583 6.690 30 50 GKEA C/C(=N\Nc1nc(-c2sc(N)nc2C)cs1)c1ccc(Cl)c(Cl)c1 4853090 HSSQXZIYEPIOAX-QPSGOUHRSA-N 398.344 5.300 30 50 GKEA FC(F)(F)C(F)(c1cc(Cl)c(-n2cccn2)c(Cl)c1)C(F)(F)F 498050741 OXQPSGKBRZXFNC-UHFFFAOYSA-N 381.078 5.469 30 50 GKEA CC[C@@H]1CCc2c(sc(NC(=O)[C@@H](C)Oc3ccc(C)cc3C)c2C#N)C1 5984687 XUBGARVOXUKTSA-HZPDHXFCSA-N 382.529 5.158 30 50 GKEA Cc1nc(C2(/N=C(/O)[C@@H]3C[C@@H]3c3cccc4ccccc34)CCCCC2)no1 328638085 BHKBHYWUFVXWHN-WOJBJXKFSA-N 375.472 5.451 30 50 GKEA C[C@@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2C#N)C1 1127452 IOSAUCJIRRBEFO-GFCCVEGCSA-N 396.899 5.910 30 50 GKEA Cc1cc2c(cc1C)N[C@H](c1c[nH]c3ccccc13)C1=C(CC(C)(C)CC1=O)N2 4168000 JYYPWQUVQAUWPF-XMMPIXPASA-N 385.511 6.007 30 50 GKEA C=CCSc1nc2ccccc2n1C(=O)[C@H]1[C@@H](C=C(Cl)Cl)C1(C)C 12384092 OHEUGNXMCDNXGQ-IAQYHMDHSA-N 381.328 5.546 30 50 GKEA Sc1nnc(C2CCCCC2)n1N=Cc1cccc(OCc2ccccc2)c1 244882880 YAYCDEASUJQTQN-UHFFFAOYSA-N 392.528 5.076 30 50 GKEA C/C(=N\Nc1nc(-c2sc(C)nc2C)cs1)c1ccc(Cl)c(Cl)c1 4991694 FLVXBWHRGIVURU-ODCIPOBUSA-N 397.356 6.026 30 50 GKEA C=CCn1c(SCc2cccc(C#N)c2)nnc1C12CC3CC(CC(C3)C1)C2 5065722 BQAALKVTBJJENP-UHFFFAOYSA-N 390.556 5.096 30 50 GKEA CC1=C(C(=O)OC2CCCCCC2)[C@@H](c2ccc(F)cc2)C2=C(CCCC2=O)N1 19972805 GUCJYSBJLHVHEJ-JOCHJYFZSA-N 397.490 5.060 30 50 GKEA CCCCCCCCOc1ccccc1NC(=O)OCC1(N(C)C)CCCC1 101012131 ZREZJRVOEXMQHC-UHFFFAOYSA-N 390.568 5.849 30 50 GKEA O=C1CCCC2=C1[C@@H](c1ccco1)Nc1cc(C(=O)c3ccccc3)ccc1N2 681779 HTGVFDIRYNLTDJ-HSZRJFAPSA-N 384.435 5.096 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@@H]2c1ccccc1C(=O)O 713082 QQXTTWFIOGRJJP-XMMPIXPASA-N 397.474 5.848 30 50 GKEA CSc1ccc(Cl)c(C(=O)O/N=C2/c3ccccc3-c3ncccc32)c1 2998940 OACUBIDXWSDFTH-NMWGTECJSA-N 380.856 5.047 30 50 GKEA O=C(/C(=C/c1ccccc1[N+](=O)[O-])c1nc2ccccc2s1)c1ccccc1 5102065 XDTKSUPIIXUCLO-VKAVYKQESA-N 386.432 5.628 30 50 GKEA Cc1cc(Br)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1 5930700 MKODFMNTDYAPSG-UHFFFAOYSA-N 394.276 5.215 30 50 GKEA in-vitro Oc1ccc(/N=N/c2ccccc2Br)cc1/C=N/c1ccccc1 22781916 QXHSOVXVZNAFCE-LAMRRIJQSA-N 380.245 6.321 30 50 GKEA CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CC)CCCC 100023189 OPJWPPVYCOPDCM-VWLOTQADSA-N 396.700 9.008 30 50 GKEA in-vitro C=C1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@@]2(C)[C@H]([C@H](C)CCCC(C)C)CC[C@H]32)C1 257349499 OMXMJJANSZPKPZ-WJJNCYCNSA-N 384.692 8.664 30 50 GKEA CC1=CC(C)(C)NC(=S)N1c1cccc(C(=O)/C=C/C=C/c2ccccc2)c1 3097020 APFKRWKONAIVTL-KJZHCDIESA-N 388.536 5.516 30 50 GKEA N#Cc1ccccc1NC(=O)c1cc(-c2ccc(Cl)s2)nc2ccccc12 17079562 DEJAGIRBEVFZHR-UHFFFAOYSA-N 389.867 5.741 30 50 GKEA CCCCCCCCCCCCCCCCCCN(CCC#N)CCC#N 101175120 MDAMMVQMZWSGJR-UHFFFAOYSA-N 375.645 7.377 30 50 GKEA CCC[C@H]1CCc2c(sc(NC(=O)c3cc(Cl)ccc3OC)c2C#N)C1 689169 UPWQZLRFXCILEU-LBPRGKRZSA-N 388.920 5.439 30 50 GKEA C=CC[C@@H]1CC=C[C@@H](C)N1Cc1nc(-c2cc3c(cc2Cl)OCO3)oc1C 11839485 QCAYUTYWIQWABM-UKRRQHHQSA-N 386.879 5.127 30 50 GKEA CCOc1ccc(/N=C2/c3ccccc3C(=O)[C@@H]2c2ccc(Cl)cc2)cc1 104137856 XHXMZWJTHFYNID-ONAIBIAESA-N 375.855 5.840 30 50 GKEA CCCCCCCCCCCCc1ccsc1B1OC(C)(C)C(C)(C)O1 169975163 VOFQGWRXFFSUGR-UHFFFAOYSA-N 378.431 6.511 30 50 GKEA in-vitro CCC/C(=N\OCC)C1=C(N2CCCC2)C[C@H](C[C@@H](C)SCC)CC1=O 5243643 WKXDDPNDHKTISM-HOJZTQIQSA-N 380.598 5.040 30 50 GKEA COc1ccc(C(=O)/C=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1 16216141 TWLQYCWKGFVEDO-VOTSOKGWSA-N 389.295 5.541 30 50 GKEA C=C1CC[C@H](O)C/C1=C\C=C1/CCC[C@]2(C)[C@@H]1CC[C@@H]2[C@H](C)/C=C/[C@@H](C)C(C)C 248260200 MECHNRXZTMCUDQ-PDTZBGHHSA-N 396.659 7.641 30 50 GKEA Brc1ccc(/C(N=Nc2ccccc2)=N\Nc2ccccc2)cc1 951723417 AZKFXBZFBAFPGV-GECZPBSJSA-N 379.261 6.007 30 50 GKEA CCOC(=O)C1=C(Nc2ccc(C)cc2)S/C(=C\c2ccccc2Cl)C1=O 4706866 KDEIMPKAVBZYJD-ATVHPVEESA-N 399.899 5.192 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccc(C)cc1/C(C)=N\O 102313120 OPRKRBWBSOZPQI-RWEWTDSWSA-N 389.624 8.053 30 50 GKEA CCOc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1 816092 MHJBWKKYRYFRMU-QFIPXVFZSA-N 391.467 5.015 30 50 GKEA Cc1ccc(N2CCN(/N=C/c3c4ccccc4cc4ccccc34)CC2)cc1 1773734 VRSTZIDDSZZVAL-ZXVVBBHZSA-N 379.507 5.458 30 50 GKEA CCCCCCCCCC(=O)c1ccc(OCCCCCCCC)cc1O 100730656 PXXKACKLESGKIJ-UHFFFAOYSA-N 376.581 7.455 30 50 GKEA CCCCCCCCCCCCCCCCOc1ccc(C=O)cc1OC 101014015 UHISARDYQAFGIK-UHFFFAOYSA-N 376.581 7.368 30 50 GKEA CC(C)c1ccc([C@H](c2ccccc2)C2([N+](=O)[O-])C(=O)c3ccccc3C2=O)cc1 3130451 CSPLOCHTPBODKN-QFIPXVFZSA-N 399.446 5.037 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1cccc([N+](=O)[O-])c1 752131 KPAWWHQQBOQJPI-DEOSSOPVSA-N 398.462 6.058 30 50 GKEA C[C@H]1CCc2c(sc(NC(=O)c3ccc(-c4ccc(Cl)cc4)o3)c2C#N)C1 1127450 IOSAUCJIRRBEFO-LBPRGKRZSA-N 396.899 5.910 30 50 GKEA O=C1/C(=C\c2ccc(Cl)cc2)S/C(=N\c2ccccc2)N1c1ccccc1 4595451 VKTOKRISKHJKSQ-ADGFTTEDSA-N 390.895 6.149 30 50 GKEA CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C 257349548 OWYXOXZSAKVGHJ-HNZDXMCXSA-N 396.659 7.619 30 50 GKEA CC(C)c1ccc([C@H]2Sc3ccccc3NC3=C2C(=O)c2ccccc23)cc1 2072274 DZRRVNBGBJZDEK-RUZDIDTESA-N 383.516 6.677 30 50 GKEA CSC1=N/C(=C\c2cc(Cl)ccc2OCc2ccccc2)C(=O)S1 4755352 FJEXEWOMQAMFTD-GDNBJRDFSA-N 375.902 5.252 30 50 GKEA Cc1cccc(NC(=O)[C@]2(C#N)[C@H](c3ccccc3)[C@]2(C)C(=O)c2ccccc2)c1 243885807 ACLHWTNOKIPEGY-RCXJIHSJSA-N 394.474 5.130 30 50 GKEA CC1=C(C(=O)OC2CCCCCC2)[C@H](c2cccc(F)c2)C2=C(CCCC2=O)N1 805502 VWVKDISGDOSMLM-QFIPXVFZSA-N 397.490 5.060 30 50 GKEA C[C@H](c1ccc(Cn2nc(C(C)(C)C)c(CCC#N)c2O)cc1)C(F)(F)F 418899395 KTEOWUGSMJGAIB-CYBMUJFWSA-N 379.426 5.056 30 50 GKEA COc1cccc(-c2n[nH]c(=S)n2/N=C/c2ccc(-c3ccccc3)cc2)c1 5932609 XHDZUKZLJPHTTL-HZHRSRAPSA-N 386.480 5.165 30 50 GKEA CCCCCCN1C(=O)C(O)=C(C(=O)c2ccc(Cl)cc2)[C@H]1c1ccccc1 20617821 GMHMTMKMMCYLAL-HXUWFJFHSA-N 397.902 5.499 30 50 GKEA C(=N/N(c1ccccc1)c1nc(-c2ccccc2)cs1)\c1ccc2c(c1)OCO2 25560175 GIDRHANZOVIRKA-ZVHZXABRSA-N 399.475 5.711 30 50 GKEA O=C(Cc1ccc(Cl)cc1)O[C@H](C(O)=Nc1ccccc1)c1ccccc1 328592460 QOUIVWCZJKTOBA-NRFANRHFSA-N 379.843 5.455 30 50 GKEA N#Cc1ccc(N[C@@H]2CCc3c2ccc(F)c3Br)cc1C(F)(F)F 2325759402 JDWOXYNGNMHKCW-OAHLLOKOSA-N 399.185 5.578 30 50 GKEA Cc1ccc2nc(-c3ccc(/N=C/c4ccc5ccccc5c4)cc3)sc2c1 2816331 OUHOKLJPLDGXDL-WGOQTCKBSA-N 378.500 7.176 30 50 GKEA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)/C(=C/c3ccccc3)CC[C@@H]12 19834128 CZUYRYFVJAOCAN-TYHXXCJYSA-N 386.535 6.204 30 50 GKEA N#C[C@@H](c1ccc(Cl)cc1Cl)[C@@H](CC(=O)c1ccccc1)c1ccccc1 624509 XSJFRQQBUYAFHC-SFTDATJTSA-N 394.301 6.657 30 50 GKEA O=C1C[C@H](c2cccs2)CC2=C1[C@@H](c1cccc(F)c1)Nc1ccccc1N2 815793 NPWLIISVSZVNHR-IQMFZBJNSA-N 390.483 5.867 30 50 GKEA CCCCCCCCCC(=O)OCCc1ccc(OCc2ccccc2)cc1 100047511 MKSNYWIILLZWOY-UHFFFAOYSA-N 382.544 6.492 30 50 GKEA CCCCCOc1ccc(/C=N/n2c(-c3ccc(C)cc3)n[nH]c2=S)cc1 2339782 QACAVKWRLWEZCD-PXLXIMEGSA-N 380.517 5.367 30 50 GKEA Cc1cc(/C=C2\C[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]3(C)C2=O)n(C)n1 118916355 FNOSBAZDWKDDHT-IRTHTYTISA-N 380.576 5.724 30 50 GKEA CCn1nccc1/C=C1\C[C@@H]2[C@@H]3CC[C@H]4CCCC[C@]4(C)[C@H]3CC[C@@]2(C)C1=O 1857525423 LWLNXMRZXSNPHH-KPXLPCJPSA-N 380.576 5.898 30 50 GKEA COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)/C(=C/c3ccc(F)cc3)C[C@@H]12 20607822 XDSUORUHJZFDRR-ZFQUPCFGSA-N 390.498 5.953 30 50 GKEA N#C[C@H](CNc1ccc(NC[C@@H](C#N)c2cccs2)cc1)c1cccs1 25763238 ZMIQCZRHVKQHDD-HZPDHXFCSA-N 378.526 5.248 30 50 GKEA Cc1cccc(OCC(=O)Nc2sc3c(c2C#N)CC[C@@H](C(C)(C)C)C3)c1 1268365 HDYOQCQADXFKLH-OAHLLOKOSA-N 382.529 5.097 30 50 GKEA O=C1SC(SCc2ccccc2)=N/C1=C\c1cccc(Cl)c1Cl 4953339 AYJCUDDAHUFDDI-ZROIWOOFSA-N 380.321 5.897 30 50 GKEA CCCCCCCCCCCc1ccc(/C=C2\N=C(c3ccc[nH]3)C=C2OC)[nH]1 8436993 HIYSWASSDOXZLC-MOHJPFBDSA-N 393.575 6.790 30 50 GKEA Sc1nnc(-c2ccc(Cl)cc2Cl)n1N=Cc1cccc2ccccc12 244647052 GUGCGEYBYJXKLY-UHFFFAOYSA-N 399.306 5.576 30 50 GKEA CCOc1ccc(/C=C(/C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)cc1 4523256 OOFSHCOVDHANAX-PGMHBOJBSA-N 383.447 5.958 30 50 GKEA N#Cc1c(C(F)(F)F)cc(-c2cccs2)nc1SCCN1CCCCC1 5078050 HGXUCHZWGWJZCI-UHFFFAOYSA-N 397.491 5.279 30 50 GKEA CCCCCCCCCC(=O)C[C@@H](CO)COC(=O)CCCCCCCCC 64858303 MZMPYSXSCFDIIR-QFIPXVFZSA-N 398.628 6.379 30 50 GKEA in-vitro Clc1ccc(-c2ccc(/C=N/N=c3\[nH]c(-c4ccccc4)cs3)o2)cc1 9330099 MVPUMVOVAMBUHR-WSDLNYQXSA-N 379.872 5.591 30 50 GKEA Cc1cc(OCc2ccccc2)c(C(=O)[C@H]2O[C@@H]2c2cc3ccccc3o2)cc1C 945301 YIIFJLLPSIFLFZ-CLJLJLNGSA-N 398.458 5.951 30 50 GKEA C=C[C@@H]1Oc2ccc(Cl)cc2NC12C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2 2927328 RUYXBXQMOZOPDU-IBGZPJMESA-N 385.935 5.965 30 50 GKEA C/C(=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)c1ccc(C)cc1 35653420 YCQCKFGSKLJWEJ-WSDLNYQXSA-N 376.312 6.261 30 50 GKEA O=C(/C=C(/O)C(F)(F)C(F)(F)c1cc(-c2ccccc2)n[nH]1)c1ccccc1 100314775 PYZNNYAWRRRNAM-LDADJPATSA-N 390.336 5.129 30 50 GKEA CCOc1ccc(/C=N/Nc2nc(-c3ccc(Cl)cc3)cs2)cc1OC 2325809699 ZNHYCTXAVYMNLM-SRZZPIQSSA-N 387.892 5.317 30 50 GKEA COc1ccccc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@@H](c1ccccc1)C2 883181 USDNQVRLHNGZGC-HFJWLAOPSA-N 396.490 5.675 30 50 GKEA O=C1SC(SCc2ccccc2)=N/C1=C\c1ccc(Cl)c([N+](=O)[O-])c1 4954254 BRFIHSDJNMEDDF-ZSOIEALJSA-N 390.873 5.152 30 50 GKEA CCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc1 631026 NLALFYFKSFKNJL-KDYSTLNUSA-N 394.518 6.229 30 50 GKEA CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1cccc(Cl)c1 2069353 QSPSRWIQHZGDPJ-HXUWFJFHSA-N 387.907 5.041 30 50 GKEA CCCCCCCCCCCCCCCCSc1ccccc1[N+](=O)[O-] 100853154 YBTXYRBDFAWNPQ-UHFFFAOYSA-N 379.610 8.168 30 50 GKEA Cc1c(/C=N/N=C2/CC[C@H]3[C@@H]4CC[C@@H]5CCCC[C@]5(C)[C@H]4CC[C@]23C)cnn1C 147170032 FTSQLIABFSZKPD-WSWWHGNDSA-N 394.607 5.936 30 50 GKEA CCOc1ccc(N/C=C\C(=O)c2ccc(Cl)c(Cl)c2)c([N+](=O)[O-])c1 4706907 GZQVQUPLDXQSTN-FPLPWBNLSA-N 381.215 5.109 30 50 GKEA CCCCCCCCCCOc1ccc(OCCCCCCCCCC)cc1 68569062 MMGPQYJNRFGRQK-UHFFFAOYSA-N 390.652 8.726 30 50 GKEA biogenic,in-vitro O=C(/C=C/c1cccs1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O 4954628 DGPFTQCVOYNWGE-PKNBQFBNSA-N 391.879 5.806 30 50 GKEA CCCCCCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1 97998481 ARVUDIQYNJVQIW-UHFFFAOYSA-N 382.544 6.923 30 50 GKEA C=CCOC(=O)Oc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1 1777086 CBOLXJRGWDJQHK-UHFFFAOYSA-N 394.423 5.584 30 50 GKEA CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cc4ccccc4o3)c2C#N)C1 2844604 JSPJEXYEEXZSPW-CQSZACIVSA-N 378.497 5.769 30 50 GKEA CC(C)CC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccco1 5175449 DUJNPJXXGCYMNT-HSZRJFAPSA-N 392.499 5.469 30 50 GKEA CCCCC[C@H]1C(=O)/C(=C/c2ccc(Br)cc2)C[C@H]1CC(=O)O 12858235 ITQIFTCSKNMRIM-FPZAFUISSA-N 379.294 5.093 30 50 GKEA CCCSC1=Nc2ccccc2/C1=N/Nc1c(Cl)cc(Cl)cc1Cl 12858553 NZVASSZNVPLADZ-JCMHNJIXSA-N 398.746 6.650 30 50 GKEA CC1(C)CC(=O)C(=Cc2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)C(=O)C1 3145498 ACDGSVRYBAJMES-UHFFFAOYSA-N 396.792 5.960 30 50 GKEA C/C(=N\N1CCN(Cc2ccc(C)cc2)CC1)c1ccc(-c2ccccc2)cc1 25575277 FYJJOOIMWWIEJC-HPNDGRJYSA-N 383.539 5.204 30 50 GKEA CC1(C)CC(=O)C2=C(C1)Oc1ccc3ccccc3c1[C@@H]2c1ccc([N+](=O)[O-])cc1 143315974 AFAUJOVZUDGAKM-QFIPXVFZSA-N 399.446 5.916 30 50 GKEA CN(CCN(C)/N=C/c1cccc2ccccc12)/N=C/c1cccc2ccccc12 2899620 XSBOGKVBQVODDT-MKYUKRCKSA-N 394.522 5.225 30 50 GKEA COc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2c1ccncc1 4973568 BUNNUHHJZKHAIH-CRICUBBOSA-N 397.478 5.070 30 50 GKEA N#Cc1c(N)nc(SCc2ccccc2)c(C#N)c1-c1ccccc1Cl 19940171 GQQUNYXJPMJNBA-UHFFFAOYSA-N 376.872 5.020 30 50 GKEA CCCCCCCNC1=C(C(=O)CCC)C(=O)C[C@H](C[C@H](C)SCC)C1 103015793 SQIZOCJDQMRNKG-ZWKOTPCHSA-N 381.626 5.681 30 50 GKEA C=CCOc1ccccc1[C@H]1Nc2ccccc2C(=O)N1c1ccc(OC)cc1 2745536 DVVFINMEGXSAQU-QHCPKHFHSA-N 386.451 5.031 30 50 GKEA CCCCCCCC(=O)N[C@H](Nc1cccc(C)c1)C(Cl)(Cl)Cl 3147795 IYMOVDTXQMMZRX-INIZCTEOSA-N 379.759 5.580 30 50 GKEA C=CCn1c(/C=C(/OC(=O)c2ccccc2)c2ccccc2)nc2ccccc21 3876419 XAOWJCXUFWCKPK-PTGBLXJZSA-N 380.447 5.577 30 50 GKEA Cc1ccc(-c2nc(SCc3ccc(F)cc3)c(C#N)c3c2CCCC3)cc1 4049788 DUWIOUGVRRMQCZ-UHFFFAOYSA-N 388.511 6.239 30 50 GKEA CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O 32787878 MWMPEAHGUXCSMY-UHFFFAOYSA-N 382.673 9.063 30 50 GKEA endogenous,in-man CC1(C)CC(=O)C2=C(C1)c1c(ccc3ncccc13)N[C@H]2c1ccccc1Cl 1113167 BOGBMQWABCZHNE-QHCPKHFHSA-N 388.898 6.198 30 50 GKEA CN(C)c1ccc([C@H]2Nc3cc(Cl)ccc3NC3=C2C(=O)CC(C)(C)C3)cc1 5190776 YYNQEFYTWDKZSK-JOCHJYFZSA-N 395.934 5.628 30 50 GKEA C(=N/Nc1ncnc2sc3c(c12)CCCCCC3)\c1c[nH]c2ccccc12 1772493198 PTNUOTIYJCKZSO-BRJLIKDPSA-N 375.501 5.278 30 50 GKEA CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\O)CC[C@]4(C)[C@H]3CC[C@@]21C 118927938 QNTASHOAVRSLMD-MDGPBHHBSA-N 399.663 7.858 30 50 GKEA CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)N[C@H]2c1ccc(O)c(O)c1 754928 PGVDUACKRTUDIA-DEOSSOPVSA-N 385.463 5.561 30 50 GKEA O=C(/C=C\Sc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1 5513240 QHZJPUADIYYWMJ-WAYWQWQTSA-N 378.202 5.896 30 50 GKEA COc1ccc2ccccc2c1/C=N/n1c(-c2cccc(Cl)c2)n[nH]c1=S 5932557 VNQLLRPXLLUHIA-WSDLNYQXSA-N 394.887 5.305 30 50 GKEA Cc1c(/N=C/c2c3ccccc3cc3ccccc23)c(=O)n(-c2ccccc2)n1C 96299740 RNXZNZGMBZVMDC-WPWMEQJKSA-N 391.474 5.541 30 50 GKEA CC(C=C1SC[C@@](O)(c2ccccc2)N1c1ccccc1)=Nc1ccccc1 1875390516 WMMTZNBZVIVEGI-XMMPIXPASA-N 386.520 5.719 30 50 GKEA CCOc1c(Br)cc(/C=C2\Sc3ccccc3C2=O)cc1OC 1196380 XBPQTIANOOMYIL-YBEGLDIGSA-N 391.286 5.186 30 50 GKEA FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br 95682191 JTYRBFORUCBNHJ-UHFFFAOYSA-N 398.944 5.078 30 50 GKEA in-vitro CCCCCCCCCCCCC[C@]1(CCCC(=O)OC)OCC(C)(C)N1[O] 100406567 XKWHHWBOJRTEHX-HSZRJFAPSA-N 398.608 6.183 30 50 GKEA COc1ccc(-c2oc3cc(OC)ccc3c2C(=O)c2ccc(C#N)cc2)cc1 600771 RYNSGDFWBJWWSZ-UHFFFAOYSA-N 383.403 5.220 30 50 GKEA in-vitro CCOc1ccc([C@H]2C3=C(CC(C)(C)CC3=O)Nc3cc4c(cc32)OCO4)cc1 816093 MHJBWKKYRYFRMU-JOCHJYFZSA-N 391.467 5.015 30 50 GKEA O=C1CCCC2=C1[C@H](c1ccccc1C(F)(F)F)Nc1ccc3ncccc3c12 924076 PPTDQWOCDLUAMI-QFIPXVFZSA-N 394.396 5.927 30 50 GKEA CCCCCCCC/C=C\CCCCCCCC(=O)NCCN(CC)CC 97950140 WCSBDRIEINNXNW-YPKPFQOOSA-N 380.661 6.482 30 50 GKEA in-vitro CCCCCCCCCCCCCCCCCC(=O)c1ccc(Cl)cc1 101020146 ADARCPFWNVTRSM-UHFFFAOYSA-N 379.028 8.784 30 50 GKEA