smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Fc1ccc([C@H]2[C@H]3CCc4ccccc4C3=NN2c2ccccc2)cc1	4335023	BXJOISYZUNSPIF-GMAHTHKFSA-N	342.417	5.354	0	30	EKAC	
C[C@H]1C[C@@H](NC(=S)NCc2csc3ccccc23)CC(C)(C)C1	69484	MYXZSSULOWIELP-DZGCQCFKSA-N	346.565	5.080	0	30	EKAC	
Cc1nc(-c2ccccc2)sc1C(=O)Sc1ccc(Cl)cc1	4394502	MXHQWOIOIONHGL-UHFFFAOYSA-N	345.876	5.704	0	30	EKAC	
O=[N+]([O-])c1ccc(C=C2c3ccccc3C=Cc3ccccc32)cc1	96328888	NFKIGRVCBAIFPW-UHFFFAOYSA-N	325.367	5.668	0	30	EKAC	
CC(C)=CCC/C(C)=C\[C@H](C)S[C@@H](C)/C=C(/C)CCC=C(C)C	223650351	ABHKJKQUKAATIU-ICFWILEBSA-N	334.613	7.882	0	30	EKAC	
Cc1ccc2nc(-c3sc4ccccc4c3Cl)oc(=O)c2c1	66957	RVBLKCIOWVIAKX-UHFFFAOYSA-N	327.792	5.032	0	30	EKAC	
Clc1ccc(Sc2cccc(Cl)c2Cn2cccc2)cc1	151742	STAWGAFHZNCEDO-UHFFFAOYSA-N	334.271	5.994	0	30	EKAC	
CC(=O)Oc1ccc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C	3978877	ORVBSFQTFRBNRP-SIKLNZKXSA-N	328.496	5.766	0	30	EKAC	biogenic,in-vitro
Cc1snc(-c2ccc(Br)cc2)c1-c1ccccc1	44137724	LMXMTWPJEYGJBV-UHFFFAOYSA-N	330.250	5.548	0	30	EKAC	
C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C	725327038	TYZQYJJHKVTJMQ-YVPOXDCLSA-N	342.523	5.827	0	30	EKAC	
Cc1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C[C@@H]32)cc1	4343893	KTCIGXWPPXJRKO-CVDCTZTESA-N	341.479	6.135	0	30	EKAC	
CC(C)CCCCCOC(=O)CCC(=O)OCCCCCC(C)C	5758425	MQKXWEJVDDRQKK-UHFFFAOYSA-N	342.520	5.286	0	30	EKAC	
CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC	95754724	TVWTZAGVNBPXHU-UHFFFAOYSA-N	340.504	5.350	0	30	EKAC	
Clc1ccc([C@H]2N(Cc3ccccc3)CC[C@H]3CCCCN23)cc1	102921891	QVXUFKFRUBHNBC-RTWAWAEBSA-N	340.898	5.099	0	30	EKAC	
CC(C)(C)c1ccc(NC(=O)CSc2ccc(Cl)cc2)cc1	3119970	DAYQYYAYUBOGLY-UHFFFAOYSA-N	333.884	5.368	0	30	EKAC	
Cc1csc(-c2noc(-c3ccc(C(C)(C)C)cc3)n2)c1Cl	2152037	LOCYYEZRQGIZDL-UHFFFAOYSA-N	332.856	5.724	0	30	EKAC	
CCCCCC[C@@H](CCCCCCCCCCC(=O)O)OC(C)=O	5820454	KWUXACZIGUKKOV-IBGZPJMESA-N	342.520	5.874	0	30	EKAC	
O=C1C[C@H](c2ccc(Cl)cc2)S[C@@H](c2ccc(Cl)cc2)C1	26771092	UVJXNQLZLRWRDN-IAGOWNOFSA-N	337.271	5.872	0	30	EKAC	
CC(C)Cc1ccc(C=CC(=O)Nc2ccc(F)c(Cl)c2)cc1	2265279618	IBNCWLQZJDFHTG-UHFFFAOYSA-N	331.818	5.330	0	30	EKAC	
Brc1cc(-c2ccccn2)sc1Sc1ccccc1	149030	BBCFGWAGLDEVIT-UHFFFAOYSA-N	348.290	5.724	0	30	EKAC	
Cc1cc(C(C)(C)C)cc(Cc2cc(C(C)(C)C)cc(C)c2O)c1O	5765160	MUOCKFNUAUVTHQ-UHFFFAOYSA-N	340.507	5.900	0	30	EKAC	
CCCC[C@@H](CC)COC(=O)[C@@H](C)Oc1ccc(Cl)c(Cl)c1	1535644142	AWGJAZZOJDFOME-CHWSQXEVSA-N	347.282	5.520	0	30	EKAC	
c1ccc(SCc2ccc(-c3nc4ccccc4s3)cc2)nc1	2161298	GTBCWIYREOMBRM-UHFFFAOYSA-N	334.469	5.651	0	30	EKAC	
Oc1c(Cl)cc2c(c1Cl)Oc1cc(Cl)c(Cl)cc1O2	6091475	AVQGXBBLQBJVDO-UHFFFAOYSA-N	337.973	5.904	0	30	EKAC	
O=C(c1sc2ccccc2c1Cl)n1ccc(-c2cccs2)n1	156426	AOLWOXJCIUYREQ-UHFFFAOYSA-N	344.848	5.168	0	30	EKAC	
Clc1ccc(OCc2csc3ccc(Cl)cc23)c(Cl)c1	2151921	BJYNRVKINQEQHT-UHFFFAOYSA-N	343.662	6.441	0	30	EKAC	
CCCc1ccc(-c2nc(-c3c(Cl)cccc3Cl)no2)cc1	4390781	YPCDUQSXLWUOGM-UHFFFAOYSA-N	333.218	5.663	0	30	EKAC	
CC(C)N1[C@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2	100068316	DYUXJDVSNRCJFO-SFTDATJTSA-N	335.491	5.196	0	30	EKAC	
Clc1ccc(OCOc2ccc(Cl)cc2Cl)c(Cl)c1	2162556	RTZMZAQZRVUVIZ-UHFFFAOYSA-N	338.017	5.716	0	30	EKAC	
Clc1cccc(CSc2nnc(C=Cc3ccccc3)o2)c1	2265279000	ROTNAYBZULVTIW-UHFFFAOYSA-N	328.824	5.186	0	30	EKAC	
CCCC[C@H](CC)COC(=O)[C@H](C)Oc1ccc(Cl)c(Cl)c1	1535644147	AWGJAZZOJDFOME-STQMWFEESA-N	347.282	5.520	0	30	EKAC	
CC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(Br)cc2)n1	113091	PAVNRWRYJWCWAN-UHFFFAOYSA-N	335.289	5.230	0	30	EKAC	
CCC1=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H]3CC[C@]4(C)O)[C@]2(C)CCC1=O	4369941	OVEPXIPPAPYZOU-HYRLYWDTSA-N	330.512	5.050	0	30	EKAC	
CCCC[C@@H](C)CCOc1ccc(C(=O)c2ccccc2)c(O)c1	5821683	DRGCHZYNFDICTL-MRXNPFEDSA-N	326.436	5.218	0	30	EKAC	
Fc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)c(Cl)c1	114250	ICYWHPHVZYDGGZ-UHFFFAOYSA-N	342.679	5.215	0	30	EKAC	
O=C1CCCCCCCCCCC(=O)CCCCCCCCCC1	136479387	SAPUVGZKWACMLK-UHFFFAOYSA-N	336.560	6.940	0	30	EKAC	
CN1[C@H]2CC[C@@H]1C[C@H](O[C@@H](c1ccccc1)c1ccc(Cl)cc1)C2	100092026	OCAXFDULERPAJM-BQJUDKOJSA-N	341.882	5.071	0	30	EKAC	in-man
Cc1cccc(Nc2nc3ccccc3nc2/C=C/c2cccs2)c1	4344089	SFYSCHRNSFLLPP-VAWYXSNFSA-N	343.455	5.914	0	30	EKAC	
Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(C(F)(F)F)cc1	148448	QSOOICDWJNOQQS-UHFFFAOYSA-N	325.330	5.157	0	30	EKAC	
CCCCCC(C)(C)c1cc(O)c(C(C)(C)CCCCC)cc1O	21986559	YDUIJJIDQRTKQZ-UHFFFAOYSA-N	334.544	6.814	0	30	EKAC	
CC(=O)[C@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H](C)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	261506584	ATEJLEVEJWUXMA-VFISNWKYSA-N	344.539	5.007	0	30	EKAC	
CC[C@@H](Sc1ccccc1N)c1ccc(-c2ccccc2F)cc1	3045950	BNTWFHOMTDRSQJ-HXUWFJFHSA-N	337.463	6.318	0	30	EKAC	
O=C(Sc1ccc(Cl)cc1)c1cccnc1Oc1ccccc1	4299916	FHUUCHMPBUWYRD-UHFFFAOYSA-N	341.819	5.460	0	30	EKAC	
Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(C(C)(C)C)cc1	114503	FRWHTPKAXQEWPT-UHFFFAOYSA-N	333.431	5.805	0	30	EKAC	
CC(C)(C)c1cc(C(C)(C)C)n(-c2cc(Cl)ccc2Cl)n1	4390649	TYUQFBAQAVDKEX-UHFFFAOYSA-N	325.283	5.774	0	30	EKAC	
O=C(/C=C/c1cccs1)Nc1cc(C(F)(F)F)ccc1Cl	73911	QKSBFWYWKAAQIE-GQCTYLIASA-N	331.746	5.072	0	30	EKAC	
O=C(Oc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1Cl	3170804	VLUHIXVGJCNCDI-UHFFFAOYSA-N	336.001	5.519	0	30	EKAC	
Cc1ccc(C23C[C@@H]4C[C@H](C2)CC(c2cc5ccccc5[nH]2)(C4)C3)cc1	17242041	QDKFMKRPGPXCJC-VINFYQEGSA-N	341.498	6.266	0	30	EKAC	
Fc1ccc(NC(=S)NC2CCCCCCCCCCC2)cc1	3180473	ZXVDZIMPJCOHBX-UHFFFAOYSA-N	336.520	5.785	0	30	EKAC	
CC(C)(C)c1csc(-c2ccc(Oc3ccc(Cl)cc3)nc2)n1	124565	JASDBVYATMJFHE-UHFFFAOYSA-N	344.867	5.948	0	30	EKAC	
Cc1nc2c(C)cccc2c2c1CCN2c1cccc(C(F)(F)F)c1	159006	OTYSXTGJZZMGQV-UHFFFAOYSA-N	342.364	5.565	0	30	EKAC	
CN(/C=C/C=C/C=C1c2ccccc2-c2ccccc21)c1ccccc1	3126008	BWYUTAABVWWPQU-OBUCEREZSA-N	335.450	6.305	0	30	EKAC	
C(CCCCCO[C@H]1CCCCO1)CCCCO[C@@H]1CCCCO1	32229975	PUNRUQMSVWYKJE-BGYRXZFFSA-N	342.520	5.194	0	30	EKAC	
COc1ccc(C2(C)SCc3cc(C)c(C)cc3CS2)cc1	2160519	KCTMMTMVANQNSQ-UHFFFAOYSA-N	330.518	5.665	0	30	EKAC	
CCOC(=O)CC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	22067379	JDITVCKWSUFDMU-IJNKXORISA-N	334.500	5.708	0	30	EKAC	in-vitro
CC(C)(C)OC(=O)N1CCC(=Cc2ccc(Cl)c(Cl)c2)CC1	95092890	FNCDOZJEQCTBOQ-UHFFFAOYSA-N	342.266	5.408	0	30	EKAC	
O=C(c1ccc2c(c1)Cc1ccccc1-2)c1ccccc1Br	3128816	QHGSAEFKLSWMOK-UHFFFAOYSA-N	349.227	5.251	0	30	EKAC	
CC(C)C[C@H](C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl	33611238	HIBAPSKFJRQZJG-VIFPVBQESA-N	339.646	5.003	0	30	EKAC	
Brc1ccc2ccccc2c1-c1cccc2ccccc12	95931682	LHGMWNNIRQJEBS-UHFFFAOYSA-N	333.228	6.423	0	30	EKAC	
O=C(CSc1nc2cc(Cl)ccc2o1)c1cc2ccccc2o1	119422	VYCNGUHFXHWVCZ-UHFFFAOYSA-N	343.791	5.202	0	30	EKAC	
Cc1csc2sc(COC(=O)c3ccc(Cl)cc3)c(C)c12	125598	YYLJCMWJCHMCNR-UHFFFAOYSA-N	336.865	5.590	0	30	EKAC	
CC(C)N(Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1	154835	YBEISCGZPGZTEZ-UHFFFAOYSA-N	336.357	5.148	0	30	EKAC	
C[C@@H]1CCc2c(sc3[nH]c(=S)nc(NCc4ccccc4)c23)C1	157493	AGNNDLWFZYMVGX-LLVKDONJSA-N	341.505	5.091	0	30	EKAC	
C1=Cc2cccc3c2[C@@H]2C1=CC=C1c4ccccc4-c4cccc-3c4[C@H]12	2572489	OARKQKVMSAGAFR-AZGAKELHSA-N	328.414	6.565	0	30	EKAC	
CC[C@@H](C)[C@@H](C)CCOc1ccc(C(=O)c2ccccc2)c(O)c1	5922572	VJDDEOYUJPSXDO-CVEARBPZSA-N	326.436	5.074	0	30	EKAC	
CCCCOP(=O)(OCCCC)OCC(Cl)(Cl)Cl	5821491	NWKDLFNTFHPZNO-UHFFFAOYSA-N	341.599	5.115	0	30	EKAC	
Clc1cc(Cl)c2oc3c(Cl)cc(Cl)c(Cl)c3c2c1	5784022	JDTUAYPJSSXDNO-UHFFFAOYSA-N	340.420	6.853	0	30	EKAC	
CCCCCCCCC[C@H](CCCCCCCC(=O)O)C(=O)O	100300554	WDHJMKYIJWJQLY-QGZVFWFLSA-N	328.493	5.643	0	30	EKAC	
Cc1c(CNC(=O)Nc2cccc(Cl)c2)sc2ccccc12	172497	VUGDAUCSMXTEIJ-UHFFFAOYSA-N	330.840	5.185	0	30	EKAC	
CC[C@H]1CC[C@H](c2ccc(C(=O)Oc3ccc(F)cc3)cc2)CC1	263584072	JGKXHDVVHRMGET-WKILWMFISA-N	326.411	5.729	0	30	EKAC	
Cc1cc(C)cc(NC(=O)Nc2cccc(Cl)c2SC(C)C)c1	171279	MLCDEXHYGQUKQB-UHFFFAOYSA-N	348.899	6.101	0	30	EKAC	
CC(C)C[C@@H](C)OC(=O)COc1cc(Cl)c(Cl)cc1Cl	33611237	HIBAPSKFJRQZJG-SECBINFHSA-N	339.646	5.003	0	30	EKAC	
CCCCCCCC[C@H](O)/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O	137027502	RLCOKXQEBHOCJC-IBXUTZHJSA-N	344.495	5.520	0	30	EKAC	
CC(C)(C)c1ccc(Oc2ncccc2NC(=O)c2ccco2)cc1	84008	MQSFEJDGZKFZAE-UHFFFAOYSA-N	336.391	5.017	0	30	EKAC	
CCC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	1681493	AZVSIMOMNHTWRV-BLQWBTBKSA-N	328.496	5.114	0	30	EKAC	
C[C@@H]1c2ccccc2[C@@H](CCCN(C)C)c2cc(C(F)(F)F)ccc21	4213359	JTAJFHGSVCEPKC-AUUYWEPGSA-N	347.424	5.644	0	30	EKAC	in-man
Cc1noc(-c2ccccc2)c1NC(=O)Nc1ccc2sccc2c1	129749	SJIVPXPSVILTIZ-UHFFFAOYSA-N	349.415	5.509	0	30	EKAC	
CN1CCC[C@H](Sc2nc3ccccc3cc2-c2ccccc2)C1	95931639	ZLJDYAOSYXWFKR-SFHVURJKSA-N	334.488	5.088	0	30	EKAC	
O=C(/C=C/c1ccc(-c2cccs2)s1)Oc1ccc(Cl)cc1	2141819	PGILLKIONKRCRH-CSKARUKUSA-N	346.860	5.749	0	30	EKAC	
Cc1c(-c2ccccc2)s/c(=N\c2ccccc2)n1-c1ccccc1	27830473	ZZNCVESWXNAUQV-FCQUAONHSA-N	342.467	5.747	0	30	EKAC	
CCCC[C@H](CC)COC(=O)[C@@H](C)Oc1c(Cl)cccc1Cl	1535644370	GDOPTAFJSBSFEB-OLZOCXBDSA-N	347.282	5.520	0	30	EKAC	
CC(=O)[C@H]1[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	38894373	ATEJLEVEJWUXMA-GBVXIMMOSA-N	344.539	5.007	0	30	EKAC	
CC(C)N(Cc1ccccc1)C(=O)Nc1cc(Cl)cc(Cl)c1	154838	GXUZPHBDQOBIRY-UHFFFAOYSA-N	337.250	5.436	0	30	EKAC	
Cc1ccc2cc(NC(=O)c3cc(-c4ccccc4)oc3C)ccc2n1	157682	YQLFOAPXWUCTTL-UHFFFAOYSA-N	342.398	5.364	0	30	EKAC	
c1cc2c(s1)SCc1cnc(C34CC5CC(CC(C5)C3)C4)nc1-2	4389726	IWHWJQUBASUAHX-UHFFFAOYSA-N	340.517	5.279	0	30	EKAC	
CCCCCCCC[C@@H](CCCCCCCCC(=O)O)C(=O)O	100297925	IGMCTDOFLKWLPJ-KRWDZBQOSA-N	328.493	5.643	0	30	EKAC	
Cc1ccc(NC(=S)N2CCc3sccc3[C@H]2C)cc1Cl	106597	PGICNRVXSNMSTO-LLVKDONJSA-N	336.913	5.026	0	30	EKAC	
CSc1sc(-c2nc(C(C)(C)C)cs2)c(C)c1C(C)=O	148740	FOAIXMFLXDRLCM-UHFFFAOYSA-N	325.524	5.402	0	30	EKAC	
c1ccc(OP23(Oc4ccccc4O2)Oc2ccccc2O3)cc1	5934037	HTIULDHVOBZBHK-UHFFFAOYSA-N	340.271	5.137	0	30	EKAC	
CC[C@H](CCCCCCCCCC(=O)O)CCCCCCC(=O)O	34770688	JHRJYXZOXJXEJJ-GOSISDBHSA-N	342.520	6.033	0	30	EKAC	
Clc1ccc([C@@H]2N(Cc3ccccc3)CC[C@@H]3CCCCN32)cc1	19324263	QVXUFKFRUBHNBC-LEWJYISDSA-N	340.898	5.099	0	30	EKAC	
Cc1ccc(NC(=O)C=Cc2cccc(Oc3ccccc3)c2)cc1C	2265279670	PYSOJQNMVFRGBY-UHFFFAOYSA-N	343.426	5.748	0	30	EKAC	
Cc1c2ccccc2c(C)c2c1ccc1cc(Br)ccc12	90550024	GUWKPOQDILCRTR-UHFFFAOYSA-N	335.244	6.526	0	30	EKAC	
O=C(CCNc1ccc(Cl)cc1Cl)c1ccc(Cl)s1	172518	IYKHKMJLWDWXMB-UHFFFAOYSA-N	334.655	5.393	0	30	EKAC	
Clc1cccc([C@H]2CC(c3ccccc3)=NN2c2ccccc2)c1	4336644	LUGMGZSJEQYYQJ-OAQYLSRUSA-N	332.834	5.696	0	30	EKAC	
CC(C)(C)c1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)s1	112059	ZAKNUJNICXWQRB-UHFFFAOYSA-N	327.371	5.317	0	30	EKAC	
COc1ccccc1C1CCN(Cc2cccc3ccccc23)CC1	4321662	SWZOJTTWVCZKTG-UHFFFAOYSA-N	331.459	5.228	0	30	EKAC	
CCc1cccc(C)c1NC(=O)c1sc2cc(F)ccc2c1Cl	7653510	OOGBODJMLJNGBN-UHFFFAOYSA-N	347.842	5.817	0	30	EKAC	
CC(C)(C)c1ccc(NC(=O)Nc2ccc(C(F)(F)F)cn2)cc1	155622	GMSMDRDKXKLJBY-UHFFFAOYSA-N	337.345	5.042	0	30	EKAC	
O=C(c1cccs1)n1nccc1/C=C/c1c(Cl)cccc1Cl	4390819	NBYZYJTZHYVSQE-VOTSOKGWSA-N	349.242	5.110	0	30	EKAC	
C[C@@H]1C[C@H](NC(=O)[C@@H](c2ccccc2)C2CCCC2)CC(C)(C)C1	4299753	ABSSQTMYTFIBHO-UXPWSPDFSA-N	327.512	5.291	0	30	EKAC	
CC(C)c1c(C(C)C)c(S(=O)(=O)O)c2ccccc2c1C(C)C	33607893	RSZXXBTXZJGELH-UHFFFAOYSA-N	334.481	5.457	0	30	EKAC	
Cc1cc(CN2c3ccccc3Sc3ccccc32)cc(C)c1O	199998441	BTQDOCBNRULPIM-UHFFFAOYSA-N	333.456	5.812	0	30	EKAC	
Clc1ccc2c(c1)c1cc(Cl)ccc1n2Cc1ccccc1	3128808	NDDSWEYRYXELRY-UHFFFAOYSA-N	326.226	6.150	0	30	EKAC	
CCCC[C@H](CC)CC[C@@H](CCC(CC)CC)OS(=O)(=O)O	38609695	MSYSDQBIFATOQW-DLBZAZTESA-N	336.538	5.387	0	30	EKAC	
Cc1cccc(Cl)c1NC(=O)Nc1ccc(N2CCCCC2)cc1	155370	WXUPQCUHBPXVKB-UHFFFAOYSA-N	343.858	5.283	0	30	EKAC	
O=C(CSc1ccc(F)cc1Cl)C12CC3CC(CC(C3)C1)C2	4395009	KESRNMCUOZNOFK-UHFFFAOYSA-N	338.875	5.357	0	30	EKAC	
Cc1ccc(Sc2ncccc2-c2nnc(-c3ccccc3)o2)cc1	119295	JGYXMUDGXNGEQP-UHFFFAOYSA-N	345.427	5.258	0	30	EKAC	
c1csc([C@@H]2Sc3ccccc3N=C3c4ccccc4CC[C@@H]32)c1	4389077	PQDKRXIRLBKQHZ-HRAATJIYSA-N	347.508	6.278	0	30	EKAC	
Brc1ccc(-c2cc3ccccc3c3ccccc23)cc1	59786699	JZAFCDUOMYNXTO-UHFFFAOYSA-N	333.228	6.423	0	30	EKAC	
ON=C(c1ccc(Cl)cc1)[C@H]1C[C@@H]1c1ccc(Cl)cc1Cl	254756623	XLKFPTSFBIEJHV-KGLIPLIRSA-N	340.637	5.629	0	30	EKAC	
CCCSc1ccc2c3c(cccc13)C(=O)N(c1ccccc1)C2=O	3126153	NPVKCQWKLPEOHX-UHFFFAOYSA-N	347.439	5.143	0	30	EKAC	
C[C@@H]1Cc2c1c1c(c3c2[C@](C)(Oc2ccccc2)[C@@]32C[C@H]2C)[C@H](C)C1	267326013	GJJHIIHEYAMWQO-SYXWCEOPSA-N	330.471	5.591	0	30	EKAC	
FC(F)(F)c1cnc(CSc2ccc(Cl)cc2)c(Cl)c1	117519	KEZNSCVCXNIBLJ-UHFFFAOYSA-N	338.181	5.700	0	30	EKAC	
C[C@@H]1c2ccccc2[C@H](CCCN(C)C)c2cc(C(F)(F)F)ccc21	5736145	JTAJFHGSVCEPKC-KUHUBIRLSA-N	347.424	5.644	0	30	EKAC	in-man
Cc1c(C(=O)Nc2ccccc2)sc2cc(C(C)(C)C)sc12	4324041	WHWOXPFMPBNCIF-UHFFFAOYSA-N	329.490	5.821	0	30	EKAC	
S=c1sc2ccccc2n1CSc1nc2ccccc2[nH]1	156301	HEVKWUJATXWRBU-UHFFFAOYSA-N	329.475	5.058	0	30	EKAC	
Fc1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1Cl	4395017	GXKOYJKRMIIGMQ-UHFFFAOYSA-N	347.886	6.070	0	30	EKAC	
Cc1ccccc1[C@H](C)c1c(O)cccc1[C@H](C)c1ccccc1C	33607345	LLJZRISLGKHATN-MOPGFXCFSA-N	330.471	6.313	0	30	EKAC	
CCCCC/C=C/C/C=C/CCCCCCCC1=NCCN1CCO	38645478	RZEKCHYRTKKSPQ-AVQMFFATSA-N	348.575	5.506	0	30	EKAC	
CCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	2265306980	SFRPDSKECHTFQA-UHFFFAOYSA-N	342.523	6.471	0	30	EKAC	
CC(C)[Si](C(C)C)(C(C)C)n1cc(CN(C)C)c2cccnc21	198020316	DNVBPMJCOORCQH-UHFFFAOYSA-N	331.580	5.122	0	30	EKAC	
Cc1ccc(S[C@@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1	129091	UOCZIQTWMOFGIV-HNNXBMFYSA-N	327.493	5.412	0	30	EKAC	
Fc1cccc(NC(=S)NC2CCCCCCCCCCC2)c1	3138519	XHXRTLFHNKAJLT-UHFFFAOYSA-N	336.520	5.785	0	30	EKAC	
c1ccc(-c2nc(-c3ccco3)c(-c3ccco3)c3c2CCCC3)nc1	35840251	VPMOKZLCRGTARO-UHFFFAOYSA-N	342.398	5.542	0	30	EKAC	
CN1[C@H]2CC[C@@H]1C[C@H](O[C@H](c1ccccc1)c1ccc(Cl)cc1)C2	100092028	OCAXFDULERPAJM-IVAOSVALSA-N	341.882	5.071	0	30	EKAC	in-man
Cc1[nH]c2cc(OC(F)(F)F)ccc2c1Oc1ccc(Cl)cc1	202194958	YNZHZBZBTGYYGS-UHFFFAOYSA-N	341.716	5.821	0	30	EKAC	
O=Cc1c(-c2ccccc2)nc2sc3cc(C(F)(F)F)ccc3n12	957626366	FKKRTSNLRFXPGO-UHFFFAOYSA-N	346.333	5.047	0	30	EKAC	
COC(=O)CCCCCCCCCCCCCCc1ccccc1C	2265362131	OPBACYVOIZRKNF-UHFFFAOYSA-N	346.555	6.782	0	30	EKAC	
O=C(Nc1ccccn1)c1cc(-c2ccccc2)c(C(F)(F)F)s1	108692	PUQOGWCVZFTMRQ-UHFFFAOYSA-N	348.349	5.081	0	30	EKAC	
Cc1ccc(NC(=O)C=Cc2ccc(-c3ccccc3)cc2)cc1C	2265279639	LFRFHIIOBORXGD-UHFFFAOYSA-N	327.427	5.622	0	30	EKAC	
C[C@H](c1ccccc1)[C@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)OCc1ccccc1	1565503753	LVZVFEFHAUDVDG-RESYIPQXSA-N	334.459	5.196	0	30	EKAC	
CCSC1=NC(C=Cc2ccc(Cl)cc2Cl)=CC(C)(C)N1	2265276382	HDYJHMYOCQATSE-UHFFFAOYSA-N	341.307	5.381	0	30	EKAC	
CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1	4390555	JPBOXONAUJJFKY-QGZVFWFLSA-N	337.507	5.925	0	30	EKAC	
O=[S@](c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl	13827856	IEPUYXNXNXZXRP-SFHVURJKSA-N	340.058	5.467	0	30	EKAC	world
C[C@H]1C[C@H](NC(=S)NCc2csc3ccccc23)CC(C)(C)C1	69488	MYXZSSULOWIELP-ZFWWWQNUSA-N	346.565	5.080	0	30	EKAC	
S=C(NCCc1csc2ccccc12)Nc1ccc(Cl)cc1	100996	OPZSZJBWLQNFNZ-UHFFFAOYSA-N	346.908	5.084	0	30	EKAC	
CCCC[Sn](CCCC)(CCCC)SC	195885577	BKGRGUDWSKNWAP-UHFFFAOYSA-M	337.161	5.695	0	30	EKAC	
CC(C)n1c(SCC(=O)c2ccccc2)nc2cc(Cl)ccc21	146422	CARBQVGQWBIIAD-UHFFFAOYSA-N	344.867	5.246	0	30	EKAC	
Cc1cccc(Cl)c1NC(=S)Nc1c(C)cccc1Cl	4324243	SJDXDWGCRHLOGZ-UHFFFAOYSA-N	325.264	5.419	0	30	EKAC	
CCN(CC)CCCNc1nc(-c2ccccc2)c(-c2ccccc2)o1	5649801	BPGOVPPTXCAFFA-UHFFFAOYSA-N	349.478	5.152	0	30	EKAC	
Fc1ccc([C@H]2[C@@H]3CCc4ccccc4C3=NN2c2ccccc2)cc1	4335021	BXJOISYZUNSPIF-GGAORHGYSA-N	342.417	5.354	0	30	EKAC	
CCCCC[C@H]1CC[C@H](C2CCC(c3ccc(F)cc3)CC2)CC1	2265362081	CYJOKSKCHPPDMU-GOHCJOFJSA-N	330.531	7.486	0	30	EKAC	
Cc1ccc2c(N3CC4CCC(CC4)C3)cc(C(F)(F)F)nc2c1	20443936	LSDBMDBZNAPIMF-UHFFFAOYSA-N	334.385	5.188	0	30	EKAC	
CC[C@H](C)CC[C@H](C[C@H](C)[C@@H](CC[C@H](C)CC)C(=O)O)C(=O)O	267329371	UFNOCRFONXFBKB-DMRKSPOLSA-N	328.493	5.067	0	30	EKAC	
Cc1csc2sc(COC(=O)c3ccccc3Cl)c(C)c12	125595	RZYCJCGOKDSOLB-UHFFFAOYSA-N	336.865	5.590	0	30	EKAC	
CC(C)Cc1ccc([C@@H](C)c2nnc(-c3ccc(Cl)cc3)o2)cc1	4390568	JHKDWSKTADBXBE-CQSZACIVSA-N	340.854	5.740	0	30	EKAC	
CC(C)CCCCCCCCCCCCCCCOC(=O)[C@@H](C)O	33985997	RWKSBJVOQGKDFZ-HXUWFJFHSA-N	342.564	6.028	0	30	EKAC	
Oc1c(Cl)cc(Cl)cc1-c1cc(-c2ccc(Cl)cc2)n[nH]1	4335958	ZSMNFZDPNSUVRP-UHFFFAOYSA-N	339.609	5.410	0	30	EKAC	
Cc1ccc([C@H]2CC(c3ccccc3Cl)=NN2c2ccccc2)cc1	4382189	UTVBZCHBXCFRKQ-JOCHJYFZSA-N	346.861	6.004	0	30	EKAC	
CSc1ccc2c(c1)N(C[C@@H](C)CN(C)C)c1ccccc1S2	1615	AQMNNXSLDLIGII-AWEZNQCLSA-N	344.549	5.209	0	30	EKAC	in-man
CC(=O)[C@@H]1c2ccccc2[C@H]2C[C@H]1O[C@@]2(C)c1cccc2ccccc12	263589944	UTIXLSTWGHZXGU-YCAMKHIRSA-N	342.438	5.314	0	30	EKAC	
COC(=O)[C@@]12C[C@@H]3C[C@H](C[C@]4(C)[C@H]5CC[C@H](C(C)C)C=C5CC[C@H]41)[C@H]32	604934844	VXTKSYLZIMXCSN-YALAZUDGSA-N	342.523	5.230	0	30	EKAC	
CN(C(=S)Oc1ccc2ccccc2c1)c1ccc2ccccc2c1	1781	PZHBZYPUUCYOIA-UHFFFAOYSA-N	343.451	5.793	0	30	EKAC	
Cc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4C[C@@H]32)cc1	4343891	KTCIGXWPPXJRKO-WMZHIEFXSA-N	341.479	6.135	0	30	EKAC	
Cc1ccc(SC(=O)c2sc(-c3ccccc3)nc2C)cc1	121784	WNKXPBAFPKRXPJ-UHFFFAOYSA-N	325.458	5.359	0	30	EKAC	
CC(C)c1ccc(NC(=S)N(Cc2ccccc2)C(C)C)cc1	99257	LFRJXRONCQFIKF-UHFFFAOYSA-N	326.509	5.417	0	30	EKAC	
C[C@@H]1C[C@H](NC(=O)[C@H](c2ccccc2)C2CCCC2)CC(C)(C)C1	13463825	ABSSQTMYTFIBHO-LSTHTHJFSA-N	327.512	5.291	0	30	EKAC	
Cc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4C[C@H]32)cc1	1037058	KTCIGXWPPXJRKO-AUSIDOKSSA-N	341.479	6.135	0	30	EKAC	
Clc1ccc(C[C@H](NCc2ccccc2)c2cccs2)cc1	33877404	BYMAZHUWLAFXFI-SFHVURJKSA-N	327.880	5.475	0	30	EKAC	
Cc1ccc(C=CC(=O)NC(c2ccccc2)c2ccccc2)c(C)c1	2265279604	DVNONRCPJNQMOF-UHFFFAOYSA-N	341.454	5.222	0	30	EKAC	
Clc1cc2oc3ccc(Cl)c(Cl)c3c2c(Cl)c1Cl	2569959	NKGLWUJPCTUDEH-UHFFFAOYSA-N	340.420	6.853	0	30	EKAC	
CCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)cc1	32150485	MLIPQTRXLNTCRS-UHFFFAOYSA-N	334.456	5.161	0	30	EKAC	
CC[C@@H]1CC[C@H](C)N(C(=S)Nc2ccc(Cl)c(Cl)c2)C1	73101	WAVZBASNVSDGEM-WDEREUQCSA-N	331.312	5.201	0	30	EKAC	
CCOc1ccc(Cl)cc1[C@@H](CN(C(C)C)C(C)C)[C@H](C)CC	5599042	QCFXUDLFIPHQPV-APWZRJJASA-N	339.951	5.987	0	30	EKAC	
CC(C)(C)OC(=O)N1CCC(c2cc(Cl)cc(Cl)c2)CC1	16697246	KYXDLDYGZRULGB-UHFFFAOYSA-N	330.255	5.108	0	30	EKAC	
CC(C)CCOC(=O)CCCCCCCCC(=O)OCCC(C)C	5441092	AZTORLUDPYUCLK-UHFFFAOYSA-N	342.520	5.286	0	30	EKAC	
Cc1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)c(Br)c1	4321631	HKQOSRKTYKDGKI-UHFFFAOYSA-N	347.252	5.274	0	30	EKAC	
c1ccc(-c2cc(-c3ccccc3)c3c(n2)-c2ccccc2CCC3)cc1	4347791	OOGURHINSFEIIT-UHFFFAOYSA-N	347.461	6.571	0	30	EKAC	
ON=C(c1ccc(Cl)cc1)[C@@H]1C[C@@H]1c1ccc(Cl)cc1Cl	254756625	XLKFPTSFBIEJHV-ZIAGYGMSSA-N	340.637	5.629	0	30	EKAC	
CCCCc1ccc(NC(=O)c2c(-c3ccccc3)noc2C)c(C)c1	3126193	NQIMHPDDEFEQIE-UHFFFAOYSA-N	348.446	5.553	0	30	EKAC	
CCC(CC)OC(=Nc1cc(Cl)cc(Cl)c1)c1cncn1C	254517138	KOVNGMNOVKTBNL-UHFFFAOYSA-N	340.254	5.010	0	30	EKAC	
C[C@@H]1C[C@@H](NC(=O)[C@@H](c2ccccc2)C2CCCC2)CC(C)(C)C1	4299754	ABSSQTMYTFIBHO-AHRSYUTCSA-N	327.512	5.291	0	30	EKAC	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1N(Cc1ccccc1)C(=O)c1ccccc1	13465845	DJQHSGXNDXYBBS-PTUXOGIPSA-N	349.518	5.790	0	30	EKAC	
CC(=NOc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1	254302738	NKFZFCOBICEMJC-UHFFFAOYSA-N	349.139	5.210	0	30	EKAC	
FC(F)(F)c1ccncc1-c1nc(-c2ccc(Cl)cc2)cs1	124420	KFPTYQXQXLWGTN-UHFFFAOYSA-N	340.757	5.544	0	30	EKAC	
CCCCCCCCCC(CCCCCCCCC)CC(=O)O	59111158	DTPRFTCVNRCFTB-UHFFFAOYSA-N	326.565	7.359	0	30	EKAC	
c1ccc(-c2nnc(-c3ccccc3)n2-c2ccc3ccccc3c2)cc1	196297274	DXZRAGOWMLSWEJ-UHFFFAOYSA-N	347.421	5.755	0	30	EKAC	
O=C(O)[C@H](Cc1ccccc1)c1cc(/N=N/c2ccccc2)ccc1O	6096604	SIGDMTONTNUMJG-VCGVYRDQSA-N	346.386	5.219	0	30	EKAC	
Cc1onc(-c2ccccc2)c1NC(=O)N(Cc1ccccc1)C(C)C	155785	YHLZTCWSFZAHNB-UHFFFAOYSA-N	349.434	5.093	0	30	EKAC	
FC(F)(F)c1cccc(N=Cc2nc(-c3ccccc3)[nH]c2Cl)c1	254385344	LEZZFEAADHQWDU-UHFFFAOYSA-N	349.743	5.500	0	30	EKAC	
COc1ccc(C(=O)c2c(-c3ccccc3)oc3ccccc23)cc1	34137407	GDBOCNHOGRNDJM-UHFFFAOYSA-N	328.367	5.339	0	30	EKAC	
CCCCCC[C@H](CCO)CSC[C@@H](CCO)CCCCCC	113185537	HXYZUIOZMGZUQN-WOJBJXKFSA-N	346.621	5.658	0	30	EKAC	
C[C@H](c1ccccc1)n1c(-c2ccc3c(c2)OCO3)cc2c1CCCC2	222800756	MJNDBVBZWQOZQD-MRXNPFEDSA-N	345.442	5.372	0	30	EKAC	
Cc1c(-c2ccccc2)cc(-c2ccc(F)cc2)nc1-c1ccccc1	2159264	WTNVLYJJHNGMOW-UHFFFAOYSA-N	339.413	6.530	0	30	EKAC	
O=C(Oc1ccc(Cl)cc1)c1sc2sccc2c1Cl	109061	NXRSRAJXIWNAPB-UHFFFAOYSA-N	329.229	5.489	0	30	EKAC	
Fc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4C[C@H]32)cc1	162912	VYWPAGOMPDXGNG-XMSQKQJNSA-N	345.442	5.966	0	30	EKAC	
Cc1c(C(=O)Nc2ccc(F)cc2)sc2cc(C(C)(C)C)sc12	4324032	RUUSHVUYRHMUES-UHFFFAOYSA-N	347.480	5.960	0	30	EKAC	
Cc1c(C)c(C)c(CN2CCO[C@H](c3ccccc3)[C@H]2C)c(C)c1C	13464372	XAWSJSWJLFVTLP-OFNKIYASSA-N	337.507	5.191	0	30	EKAC	
CCCCC[C@H](O)/C=C/C=C/C=C/C=C/[C@@H]1C[C@H]1CCCC(=O)O	256108751	HTCSKVNUTLDPJF-IBJNNVPNSA-N	332.484	5.043	0	30	EKAC	
CN1[C@H]2CC[C@@H]1CC(=C1c3ccccc3CSc3ccccc31)C2	1481943	JOQKFRLFXDPXHX-HDICACEKSA-N	333.500	5.351	0	30	EKAC	in-man
C[n+]1c(/C=C(\Cl)c2ccccc2)sc2ccc3ccccc3c21	6068489	ULQFZJFNFQDBRF-LGMDPLHJSA-N	336.867	5.616	0	30	EKAC	
CCCCCCCCCc1ccccc1OC(=O)CCCCC(=O)O	111902386	JTGBFUOKEMPUSH-UHFFFAOYSA-N	348.483	5.530	0	30	EKAC	
Cn1c(SCc2ccccc2)nnc1-c1ccc(C(C)(C)C)cc1	115470	GOQARFBQKNPBFO-UHFFFAOYSA-N	337.492	5.072	0	30	EKAC	
Cc1onc(-c2ccccc2Cl)c1NC(=O)Nc1ccc(F)cc1	137624	AHESNWGKJCZVLS-UHFFFAOYSA-N	345.761	5.087	0	30	EKAC	
Cc1ccccc1-n1cc(-c2ccc(Br)cc2)[nH]c1=S	160536	VSXVCOBQRPBWTF-UHFFFAOYSA-N	345.265	5.273	0	30	EKAC	
Cc1ccc(-c2csc(COc3ccccc3Cl)n2)c(C)c1	113945	GXVIHRQIFCFRCY-UHFFFAOYSA-N	329.852	5.659	0	30	EKAC	
O=C(Sc1ccc(OC(F)(F)F)cc1)c1ccc(Cl)cc1	2151956	KLZRQSYKAAKSFK-UHFFFAOYSA-N	332.730	5.171	0	30	EKAC	
Cc1ncc(Sc2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)n1	4394608	BEZCLOMIYDFVSX-UHFFFAOYSA-N	347.270	5.910	0	30	EKAC	
CN(C(=O)c1ccc(Cl)cc1)[C@H](Cc1ccccc1)c1ccccc1	32179311	CWSYKQBSCQOMAS-OAQYLSRUSA-N	349.861	5.396	0	30	EKAC	
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)OCC	256089542	RKAKAVQIMCZXPE-LRKAYDMASA-N	344.539	6.861	0	30	EKAC	
O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1Cl	142108	LBVYWVPOFWRIJO-UHFFFAOYSA-N	349.044	5.230	0	30	EKAC	
SC1=Nc2ccccc2-c2[nH]c3ccc(Br)cc3c2C1	13532073	MHKWLZUWJABEIX-UHFFFAOYSA-N	343.249	5.113	0	30	EKAC	
c1ccc([C@H]2CC(c3cccc4ccccc34)=NN2c2ccccc2)cc1	4301208	IROXZDVPHJHUTL-RUZDIDTESA-N	348.449	6.196	0	30	EKAC	
C[C@H]1Cc2c1c1c(c3c2[C@H](C)C3)[C@](C)(Oc2ccccc2)[C@@]12C[C@H]2C	267326008	GJJHIIHEYAMWQO-IHDNDLIKSA-N	330.471	5.591	0	30	EKAC	
Fc1ccc(-c2csc(-c3ccc(-c4ccccn4)s3)n2)cc1	146765	DQXCIDKEUYMBEW-UHFFFAOYSA-N	338.432	5.740	0	30	EKAC	
CC1(C)CCC(C)(C)NC(SCc2cccc(C(F)(F)F)c2)=N1	3126105	BMABFEPTRMRFED-UHFFFAOYSA-N	344.446	5.235	0	30	EKAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1N(Cc1ccccc1)C(=O)c1ccccc1	8637098	DJQHSGXNDXYBBS-WTIAFYNJSA-N	349.518	5.790	0	30	EKAC	
C[C@H](CC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]21C	38605942	UNDDRXNWYMVMIX-RDIILWCNSA-N	346.555	6.146	0	30	EKAC	
Cc1ccc(C(=O)Nc2cccnc2Oc2ccc(Cl)cc2)cc1	83964	XWUNOJANYMPHFG-UHFFFAOYSA-N	338.794	5.088	0	30	EKAC	
O=C(Nc1csc(C(F)(F)F)c1-c1ccccc1)c1ccco1	108979	OWLFWEASQPGCRZ-UHFFFAOYSA-N	337.322	5.279	0	30	EKAC	
Cc1cccc(Cl)c1/N=N/c1c(O)c(C(=O)O)cc2ccccc12	111889542	TVWUCWHOXKMEBG-QZQOTICOSA-N	340.766	5.621	0	30	EKAC	
C[C@]12CC[C@H]3[C@@H](CC=C4CC(=O)CC[C@@]43C)[C@@H]1CC=C2c1cccnc1	118912860	ASXJFNXEOASBJI-NHFPKVKZSA-N	347.502	5.607	0	30	EKAC	
CC(=O)[C@H]1[C@H](C)C[C@@H]2[C@@H]3C[C@H](C)C4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	261506583	ATEJLEVEJWUXMA-RSOSUVDMSA-N	344.539	5.007	0	30	EKAC	
Cc1ccc(CSc2ssc(=S)c2-c2ccccc2)cc1	1727240	OUKCJDWWFQLSIW-UHFFFAOYSA-N	346.567	6.807	0	30	EKAC	
Cc1oc(-c2ccccc2)cc1C(=O)Nc1cccc(C(F)(F)F)c1	114508	XOQMIYARDBIURQ-UHFFFAOYSA-N	345.320	5.526	0	30	EKAC	
c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4CC[C@@H]32)cc1	4336425	LLPNQAWLVLRWHP-CVDCTZTESA-N	341.479	6.217	0	30	EKAC	
Cc1ccccc1N[C@H](C(=O)O)c1c(Cl)ccc(Cl)c1Cl	33606522	YBWPTKAUJONDQJ-AWEZNQCLSA-N	344.625	5.193	0	30	EKAC	
Clc1ccc(OC2CN(C(c3ccccc3)c3ccccc3)C2)cc1	59299557	AMOXRAVWRRFAIC-UHFFFAOYSA-N	349.861	5.193	0	30	EKAC	
CC(C)CCCCCOC(=O)[C@H](C)Oc1ccc(Cl)cc1Cl	34742440	OAKNYWMOJIXXDI-ZDUSSCGKSA-N	347.282	5.520	0	30	EKAC	
CC(C)Cc1ccc([C@@H](C)C(=O)Nc2cccc(-c3cnco3)c2)cc1	117873	MJKZFMAFBMKSEK-MRXNPFEDSA-N	348.446	5.282	0	30	EKAC	
O=C(N(c1ccccc1)c1ccc(F)cc1)C12CC3CC(CC(C3)C1)C2	4336695	JCLPRSCJHIUKCG-UHFFFAOYSA-N	349.449	5.707	0	30	EKAC	
CC(C)(C)c1ccc(-n2c(S)nnc2-c2ccccc2Cl)cc1	3129563	GKGSOPVZBLOIAZ-UHFFFAOYSA-N	343.883	5.174	0	30	EKAC	
Cc1c(C)c(C)c(CN2CCO[C@H](c3ccccc3)[C@@H]2C)c(C)c1C	20413907	XAWSJSWJLFVTLP-REWPJTCUSA-N	337.507	5.191	0	30	EKAC	
Cc1oc(-c2ccc(Cl)cc2)cc1COC(=O)Nc1ccccc1	113450	NHJYMQUWSMSPQU-UHFFFAOYSA-N	341.794	5.657	0	30	EKAC	
FC(F)(F)c1cnc(SCc2ccc(Cl)cc2)c(Cl)c1	2153728	HSHVRDAJJLJVAA-UHFFFAOYSA-N	338.181	5.700	0	30	EKAC	
CC(=O)[C@@H]1c2ccccc2[C@H]2C[C@H]1O[C@]2(C)c1cccc2ccccc12	263589943	UTIXLSTWGHZXGU-MOUTVQLLSA-N	342.438	5.314	0	30	EKAC	
ON(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C(F)(F)F)c1	139186	PTPDZQXHSAURFD-UHFFFAOYSA-N	349.274	5.116	0	30	EKAC	
CC/C=C/C/C=C/C/C=C/CCCCCCCC1=NCCN1CCO	142073304	YAMZAWFJNPSPAW-IUQGRGSQSA-N	346.559	5.282	0	30	EKAC	
Cc1onc(-c2ccccc2)c1-c1csc(COc2ccccc2)n1	123998	URPCVHPVYNOROH-UHFFFAOYSA-N	348.427	5.353	0	30	EKAC	
O=Cc1c2ccccc2c2ccc3c4ccccc4cc4ccc1c2c43	5935127	KXXBSQCVRSXSMB-UHFFFAOYSA-N	330.386	6.703	0	30	EKAC	
OCc1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12	32270850	ANDPCRISJIJFCB-UHFFFAOYSA-N	345.147	5.811	0	30	EKAC	
Clc1ccc(CON=Cc2sc3ccccc3c2Cl)cc1	254623955	MPTWHMKEZNVPON-UHFFFAOYSA-N	336.243	5.759	0	30	EKAC	
CC(=O)c1cc(Cl)cc(Cl)c1OC(=O)c1ccccc1Cl	66692	CLVXXKOLMULRBQ-UHFFFAOYSA-N	343.593	5.069	0	30	EKAC	
CCN(CC)CCSC(=O)N(c1ccccc1)c1ccccc1	1841829	BZGIPVGCJGXQTA-UHFFFAOYSA-N	328.481	5.020	0	30	EKAC	in-man
CCCCC/C=C\C/C=C\CCCc1cc(=O)c2ccccc2n1C	14772468	JYQCHQIQAURYAG-NQLNTKRDSA-N	337.507	5.944	0	30	EKAC	biogenic,in-vitro
CC(C)(C)c1ccc(CN2N=C(C=Cc3ccccc3)CCC2=O)cc1	2265276252	CDDQOPVWPGXQSH-UHFFFAOYSA-N	346.474	5.176	0	30	EKAC	
CCOc1ccc(C=CC(=O)Nc2ccc(C3CCCCC3)cc2)cc1	2265279644	LZLRJYSRMSQLFO-UHFFFAOYSA-N	349.474	5.785	0	30	EKAC	
Fc1ccc(Oc2cc(C(F)(F)F)nc3cc(Cl)ccc23)cc1	169413	CZYQAFDRANTYNB-UHFFFAOYSA-N	341.691	5.838	0	30	EKAC	
Clc1cccc(Cl)c1CSc1nccc(-c2cccnc2)n1	172394	HPXIHNXSHTXCBX-UHFFFAOYSA-N	348.258	5.138	0	30	EKAC	
c1ccc([C@@H]2CC(c3cccc4ccccc34)=NN2c2ccccc2)cc1	4301207	IROXZDVPHJHUTL-VWLOTQADSA-N	348.449	6.196	0	30	EKAC	
Clc1cc(/C=C/CN2CCCCCC2)ccc1C1CCCCC1	96347756	SSWKIOQXEOLZBE-CMDGGOBGSA-N	331.931	6.277	0	30	EKAC	
CCCc1ccc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1	4390776	JMEOFIVVXLWZFA-UHFFFAOYSA-N	348.324	5.255	0	30	EKAC	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCC	20230394	SVGGKWILBMPIJV-UTJQPWESSA-N	336.560	7.143	0	30	EKAC	
CC/C=C\CCCCCCCCCc1cc(=O)c2ccccc2n1C	66259403	AWZQRNPAQQARGM-PLNGDYQASA-N	339.523	6.168	0	30	EKAC	biogenic
CN1CCC([C@@H]2Sc3ccccc3Oc3ccc(Cl)cc32)CC1	347654	IFACQIJBFUSDCD-IBGZPJMESA-N	345.895	5.621	0	30	EKAC	
O=C(NCc1c(Cl)cccc1Oc1ccccc1)c1ccccc1	148411	IOFXZLIJGJSJKN-UHFFFAOYSA-N	337.806	5.062	0	30	EKAC	
Cc1ccc(CSc2nnc(Nc3ccc(Cl)cc3)s2)cc1	1045831	SDGAXPTYXPHYSP-UHFFFAOYSA-N	347.896	5.536	0	30	EKAC	
COc1cc(C2(C)SCc3cc(C)c(C)cc3CS2)ccc1O	66941	DYCTZDKUACROSW-UHFFFAOYSA-N	346.517	5.371	0	30	EKAC	
C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)c1cccc2ccccc12	166711813	QTELQYYIUCABEN-CYBMUJFWSA-N	343.348	5.350	0	30	EKAC	
Cc1cc(C)c(NC(=S)NCc2csc3ccccc23)c(C)c1	69409	KMVQQVZQKCBOSD-UHFFFAOYSA-N	340.517	5.313	0	30	EKAC	
Cc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c2c1CCC2	132546	RNMYVIMYWZMLRX-UHFFFAOYSA-N	327.733	5.343	0	30	EKAC	
O=C(CCCCOc1ccccc1)CCCCOc1ccccc1	2145636	IKZDJIUSTYHIRA-UHFFFAOYSA-N	326.436	5.054	0	30	EKAC	
Cc1c(C)c(C)c(CN2CCO[C@@H](c3ccccc3)[C@H]2C)c(C)c1C	13464374	XAWSJSWJLFVTLP-NFBKMPQASA-N	337.507	5.191	0	30	EKAC	
CC(C)=CCC/C(C)=C\[C@@H](C)S[C@H](C)/C=C(/C)CCC=C(C)C	223650213	ABHKJKQUKAATIU-ABPLPZNRSA-N	334.613	7.882	0	30	EKAC	
CCC(=NOCc1ccccc1Cl)c1cc(C(F)(F)F)ccn1	254798200	MUFURBIYRAVIJQ-UHFFFAOYSA-N	342.748	5.085	0	30	EKAC	
Clc1ccc2nc(Nc3ccccc3)c(Nc3ccccc3)nc2c1	5162466	FAWDYLYVVKBRJB-UHFFFAOYSA-N	346.821	5.770	0	30	EKAC	
Clc1ccc(C=C(Oc2ccc(Cl)cc2)c2cc[nH]n2)cc1	2265279378	LQCROZIUMBIRHA-UHFFFAOYSA-N	331.202	5.294	0	30	EKAC	
Cc1ccccc1N[C@@H](C(=O)O)c1c(Cl)ccc(Cl)c1Cl	33606520	YBWPTKAUJONDQJ-CQSZACIVSA-N	344.625	5.193	0	30	EKAC	
CC(C)C[C@H](C)C[C@@H](C)C[C@H](C)c1ccccc1S(=O)(=O)O	267329152	RGAKRGIRMXFGMG-XHSDSOJGSA-N	326.502	5.135	0	30	EKAC	
c1csc([C@@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)c1	105074	PQDKRXIRLBKQHZ-IIBYNOLFSA-N	347.508	6.278	0	30	EKAC	
Clc1nc(C=Cc2ccccc2)nc2sc3c(c12)CCCC3	2265287760	SKYDOBRKNVJEAO-UHFFFAOYSA-N	326.852	5.394	0	30	EKAC	
CC(C)c1ccc([C@H]2CN=N[C@]23CSc2ccccc2C3=O)cc1	4343136	MXAHTAXKGGSTFT-YLJYHZDGSA-N	336.460	5.087	0	30	EKAC	
Clc1ccc(OCc2noc(/C=C/c3ccccc3)n2)c(Cl)c1	4389432	JWIOZWXJSKKNKT-RMKNXTFCSA-N	347.201	5.126	0	30	EKAC	
Cc1cc(C=Nc2cccc(Cl)c2)c(C)n1-c1ccc(Cl)cc1	254391887	CKIWYZSLXMAOLG-UHFFFAOYSA-N	343.257	6.152	0	30	EKAC	
N#Cc1cc(-c2ccccc2)oc1N=Cc1ccc(Cl)cc1Cl	254882784	ADBCYVSXSOHYDN-UHFFFAOYSA-N	341.197	5.876	0	30	EKAC	
CCc1ccc(/N=c2\ssc(SC)c2-c2ccccc2)cc1	4377036	HLXHOSKWNHLGCH-ZPHPHTNESA-N	343.542	5.993	0	30	EKAC	
Nc1c(-c2ccc(Cl)cc2)cnn1-c1cc(Cl)cc(Cl)c1	118631	QPYULXOYAJLFGY-UHFFFAOYSA-N	338.625	5.082	0	30	EKAC	
FC(F)(F)c1ccc(SC2c3ccccc3-c3ccccc32)nc1	3127544	WUDIVRMEBFPPAT-UHFFFAOYSA-N	343.373	5.963	0	30	EKAC	
Clc1ccc(Nc2nc3ccccc3nc2-c2ccccc2)cc1	134694	NCUDAECAPAUPEI-UHFFFAOYSA-N	331.806	5.694	0	30	EKAC	
ON=C(c1ccc(Cl)cc1)[C@H]1C[C@H]1c1ccc(Cl)cc1Cl	254756622	XLKFPTSFBIEJHV-KBPBESRZSA-N	340.637	5.629	0	30	EKAC	
CC(C)C[C@H](C)C[C@H](C)C[C@H](C)c1ccccc1S(=O)(=O)O	267329149	RGAKRGIRMXFGMG-JYJNAYRXSA-N	326.502	5.135	0	30	EKAC	
CCC[C@H]1c2ccsc2CCN1C(=O)Nc1ccc(Cl)cc1	106848	XOKDLWBHZAUWTH-HNNXBMFYSA-N	334.872	5.333	0	30	EKAC	
Clc1ccc(-c2nnc(-c3ccccc3)c(-c3ccccc3)n2)cc1	3179607	HEMAWLMONQHERA-UHFFFAOYSA-N	343.817	5.526	0	30	EKAC	
O=C(O)c1cc2ccccc2c(/N=N/c2ccccc2Cl)c1O	6118003	PWNKEFHOLISQSS-FMQUCBEESA-N	326.739	5.312	0	30	EKAC	
CCN(CC)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1	148367	WJLLAUWUYQEHPN-UHFFFAOYSA-N	343.279	5.153	0	30	EKAC	
Oc1ccc(O)c(C2CCCCCCC2)c1C1CCCCCCC1	33610977	SXJGRKIPOFQDCT-UHFFFAOYSA-N	330.512	6.754	0	30	EKAC	
FC(F)(F)c1cccc(CSc2ccccc2-n2cccc2)c1	138242	ZGBRSMIEJKFLHA-UHFFFAOYSA-N	333.378	5.788	0	30	EKAC	
O=C(Cc1ccccc1)Nc1cccc2nc(-c3ccccc3)sc12	1535156735	PXKHSLZVMWENEB-UHFFFAOYSA-N	344.439	5.145	0	30	EKAC	
Cc1c(CNC(=O)c2ccc(C(F)(F)F)cc2)sc2ccccc12	172503	IGPKGYMBUFIGLU-UHFFFAOYSA-N	349.377	5.159	0	30	EKAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)c1ccccc1	140631	QCJQQLIQNSOLSQ-UHFFFAOYSA-N	332.186	5.188	0	30	EKAC	
Clc1cccc([C@@H]2CC(c3ccccc3)=NN2c2ccccc2)c1	4336643	LUGMGZSJEQYYQJ-NRFANRHFSA-N	332.834	5.696	0	30	EKAC	
Clc1cc2oc3c(Cl)c(Cl)cc(Cl)c3c2cc1Cl	2569966	ORSUQGVCWLXKLZ-UHFFFAOYSA-N	340.420	6.853	0	30	EKAC	
CCCC[C@@H](CC)COC(=O)[C@H](C)Oc1c(Cl)cccc1Cl	1535644374	GDOPTAFJSBSFEB-QWHCGFSZSA-N	347.282	5.520	0	30	EKAC	
CCCCOC(=O)CCCCCCCCCCC(=O)OCCCC	5513985	PYWJUJAIGZXCMW-UHFFFAOYSA-N	342.520	5.574	0	30	EKAC	
O=[S@@](c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl	13827859	IEPUYXNXNXZXRP-GOSISDBHSA-N	340.058	5.467	0	30	EKAC	world
CCCC[C@H](CC)COc1ccc(OC[C@@H](CC)CCCC)cc1	25726675	UBFDQSZWUFWEKI-PMACEKPBSA-N	334.544	6.877	0	30	EKAC	
CCCC[C@H](CC)CC[C@H](CCC(CC)CC)OS(=O)(=O)O	38609697	MSYSDQBIFATOQW-IRXDYDNUSA-N	336.538	5.387	0	30	EKAC	
CCN(CC)CCSC(=S)N(c1ccccc1)c1ccccc1	5139335	HPLQXTCMOVPQGT-UHFFFAOYSA-N	344.549	5.185	0	30	EKAC	
Fc1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C[C@H]32)cc1	162907	VYWPAGOMPDXGNG-GCJKJVERSA-N	345.442	5.966	0	30	EKAC	
CCCC[C@@H](CC)CC[C@H](CCC(CC)CC)OS(=O)(=O)O	38609696	MSYSDQBIFATOQW-SJORKVTESA-N	336.538	5.387	0	30	EKAC	
CCCCCCCCCCCCCCCC[C@H](CC(=O)O)C(=O)O	59412398	GCVQVCAAUXFNGJ-GOSISDBHSA-N	342.520	6.033	0	30	EKAC	
O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(Cl)sc1Cl	141057	HFWFOYSYPRRQMD-UHFFFAOYSA-N	341.046	5.614	0	30	EKAC	
COC(=O)[C@@]12C[C@@H]3C[C@H](C[C@]4(C)[C@H]5CC[C@@H](C(C)C)C=C5CC[C@@H]14)[C@@H]32	604934842	VXTKSYLZIMXCSN-MECGKIRXSA-N	342.523	5.230	0	30	EKAC	
CC(C)CCCCCCCCCCCCCCCOC(=O)[C@H](C)O	33985998	RWKSBJVOQGKDFZ-FQEVSTJZSA-N	342.564	6.028	0	30	EKAC	
COc1c([N+](=O)[O-])cc2c(c1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C	5963370	FFGJJJVQCGUENC-LAUBAEHRSA-N	345.483	5.757	0	30	EKAC	
CCC[C@H]1CC[C@H](C2CCC(c3ccc(OCC)cc3)CC2)CC1	2265362041	FXFZNZIPWAAKSA-GOHCJOFJSA-N	328.540	6.966	0	30	EKAC	
Clc1ccc(-c2ncc(-c3ccc(Br)cc3)o2)cc1	166733	VJNRKWQLFIGUPN-UHFFFAOYSA-N	334.600	5.425	0	30	EKAC	
CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1	4390556	JPBOXONAUJJFKY-KRWDZBQOSA-N	337.507	5.925	0	30	EKAC	
COc1cc(C=Cc2ccc(O)cc2)ccc1C=Cc1ccc(O)cc1	2265360013	FGYNZFHVGOFCMD-UHFFFAOYSA-N	344.410	5.447	0	30	EKAC	
Cc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1C	71138	MTJVDDPEPXXGCZ-UHFFFAOYSA-N	325.264	5.419	0	30	EKAC	
Cc1cc(Br)c2nc(-c3ccccc3)cc(Cl)c2c1	36075702	BBAQZDIOXQIUEF-UHFFFAOYSA-N	332.628	5.626	0	30	EKAC	
c1ccc(N2N=C3c4ccccc4CC[C@H]3[C@H]2c2cccs2)cc1	4335024	SALOZEWWHKOTIL-NQIIRXRSSA-N	330.456	5.276	0	30	EKAC	
Clc1c(Cl)c(Cl)c2c(oc3c(Cl)cccc32)c1Cl	5845450	LIQJBAPSLUZUTB-UHFFFAOYSA-N	340.420	6.853	0	30	EKAC	
Brc1ccc2[nH]c(-c3ccccc3)c(-c3ccccn3)c2c1	33636975	XFAMYNHHENIARL-UHFFFAOYSA-N	349.231	5.659	0	30	EKAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1[C@H](O)c1ccccc1	140665	IXZDTCSFAAUZGU-QGZVFWFLSA-N	334.202	5.039	0	30	EKAC	
Clc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)o2)cc1	3119659	GNXSILSSRHDRAW-UHFFFAOYSA-N	330.814	6.934	0	30	EKAC	
CC(C)(C)CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1	5439321	IIHJDDQNGRKRIC-UHFFFAOYSA-N	326.436	5.325	0	30	EKAC	
CCCCOc1cc(C(C)(C)C)c(OCCCC)cc1C(C)(C)C	5514295	OYMURBYTRMDBKX-UHFFFAOYSA-N	334.544	6.639	0	30	EKAC	
Cc1ccc(SCC(=O)Nc2ccc(C3CCCCC3)cc2)cc1	172928	RBMJDCDHSFOXIV-UHFFFAOYSA-N	339.504	5.774	0	30	EKAC	
Oc1cccc(-c2c(Cc3ccccc3)cnc3c(Cl)cccc23)c1	35570426	NSGJPGKDNDPXCY-UHFFFAOYSA-N	345.829	5.852	0	30	EKAC	
C[C@@]12C=CC[C@@H]1[C@@H]1CCc3cc(OCc4ccccc4)ccc3[C@@H]1CC2	575627937	VAHVWDBSHRYVAP-LIONHTAISA-N	344.498	6.288	0	30	EKAC	in-vitro
Cc1nc(-c2ccc(NC(=O)C(C)(C)C)cc2)c(-c2ccccc2)o1	132747	VCRGOXRGOBRPRH-UHFFFAOYSA-N	334.419	5.302	0	30	EKAC	
CCCC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)O	5821666	YZYMIFDQSDOKLE-IBGZPJMESA-N	348.527	6.084	0	30	EKAC	
CCCCO[P@](=O)(c1ccccc1C)[C@](C)(CC)[C@@H](C)C(C)=O	96662631	AVADSMMESODUDW-XKDCRVNJSA-N	338.428	5.109	0	30	EKAC	
Cn1nc(-c2ccccc2)cc1NC(=O)Nc1ccc(C(C)(C)C)cc1	157319	YBXVXERMGUCLPM-UHFFFAOYSA-N	348.450	5.029	0	30	EKAC	
Fc1ccc(Sc2ncnc3scc(-c4ccccc4)c23)cc1	66200	UWBVORTUARPNGT-UHFFFAOYSA-N	338.432	5.649	0	30	EKAC	
CCC[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3CC[C@@]21C	38652098	ZCJDRIHZLNGEBB-KOORYGTMSA-N	344.539	5.621	0	30	EKAC	
Cc1oc(C(C)(C)C)cc1C(=O)Nc1cccc(C(F)(F)F)c1	114568	YXXIZLXQTJTLIT-UHFFFAOYSA-N	325.330	5.157	0	30	EKAC	
CCCc1nc(-c2ccc(C)cc2)nc(-c2ccc(C)cc2)c1CC	7078589	QJZSPQZPKFQGMZ-UHFFFAOYSA-N	330.475	5.942	0	30	EKAC	
CN1N=C2c3ccccc3CCC[C@@H]2[C@@H]1c1ccc(C(C)(C)C)cc1	4389039	QGUIJSNABLQAAA-UNMCSNQZSA-N	332.491	5.327	0	30	EKAC	
Cc1cccc(-n2nc(-c3cc4ccccc4o3)c3c2NCCCC3)c1	95921870	FWGJILHDMPLJMZ-UHFFFAOYSA-N	343.430	5.342	0	30	EKAC	
O=C(Nc1ccc(-c2ccccn2)s1)Nc1ccccc1Cl	42784392	OZLHSAIYFIGVCR-UHFFFAOYSA-N	329.812	5.108	0	30	EKAC	
S=C(NC1CCCCCCCCCCC1)N[C@H]1C[C@H]2C=C[C@H]1C2	100234655	PWSUGUCXRNRBFZ-LNLFQRSKSA-N	334.573	5.088	0	30	EKAC	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCOC	33953752	AGMHUAMNZCJLBA-NQLNTKRDSA-N	338.532	5.990	0	30	EKAC	
C[C@H](c1ccccc1)[C@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)OCc1ccccc1	1565503752	LVZVFEFHAUDVDG-MSOXQGRFSA-N	334.459	5.196	0	30	EKAC	
Cc1ccc(C(=O)[C@@H](C)Sc2ccc(Cl)cc2)cc1Cl	3119967	RRQNJAUGEFZFGH-LLVKDONJSA-N	325.260	5.665	0	30	EKAC	
CCCC[C@@H](CC)COc1ccc(OC[C@H](CC)CCCC)cc1	25726681	UBFDQSZWUFWEKI-WOJBJXKFSA-N	334.544	6.877	0	30	EKAC	
CCCC1CCC(c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1	34750800	PBEMFWGJRHQMEI-UHFFFAOYSA-N	330.556	7.061	0	30	EKAC	
Oc1c(Cl)cc(Cl)cc1-c1cc(-c2ccccc2Cl)n[nH]1	4335957	RMTSUVFQEACAQZ-UHFFFAOYSA-N	339.609	5.410	0	30	EKAC	
CC(=O)OCCCCCCCCCCCCCCCCCC(C)C	5758043	FSRZXNXPOCVACJ-UHFFFAOYSA-N	340.592	7.447	0	30	EKAC	
Cc1cc(OCc2c(C)c(C)c(C)c(C)c2C)c2cc(F)ccc2n1	67740	ZSONFXCLASZIPZ-UHFFFAOYSA-N	337.438	5.803	0	30	EKAC	
Clc1cccc(Cl)c1CSCc1csc2ccccc12	2147931	LYNYLVFTTUUEGV-UHFFFAOYSA-N	339.312	6.642	0	30	EKAC	
Cc1ccc(-c2cc(-c3ccccc3)c(C)c(-c3ccccc3)n2)cc1	2159248	DXSQDQWVGFFZJC-UHFFFAOYSA-N	335.450	6.699	0	30	EKAC	
COc1ccc(Nc2nc3ccccc3nc2-c2ccccc2)cc1	134698	YFTYYTHKFZZUDZ-UHFFFAOYSA-N	327.387	5.049	0	30	EKAC	
c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@@H]32)cc1	4336424	LLPNQAWLVLRWHP-WMZHIEFXSA-N	341.479	6.217	0	30	EKAC	
CCCCO[P@](=O)(c1ccccc1C)[C@@](C)(CC)[C@@H](C)C(C)=O	96662629	AVADSMMESODUDW-BTCOZLQPSA-N	338.428	5.109	0	30	EKAC	
Cc1ccc(-c2nc(NC(=O)c3ccccc3)sc2C)cc1Cl	119251	DOOGUDSDUHHPNU-UHFFFAOYSA-N	342.851	5.333	0	30	EKAC	
COC(=O)c1cc(C)c(-c2ccc(-c3ccccc3F)cc2)s1	3046001	IZGUKUTUXCADOC-UHFFFAOYSA-N	326.392	5.316	0	30	EKAC	
FC(F)(F)c1cc(-c2ccccc2Cl)nc(-c2ccccc2)n1	217031400	NMEGMGUPVJQANU-UHFFFAOYSA-N	334.728	5.483	0	30	EKAC	
CC[C@@H](C)COC(=O)CCCCCCCCC(=O)OC[C@H](C)CC	33610861	GFEOHRFVFWCUNN-QZTJIDSGSA-N	342.520	5.286	0	30	EKAC	
Cc1ccc(SC2CN(C(c3ccccc3)c3ccccc3)C2)cc1	63598831	WRDWVNSZGSXGIH-UHFFFAOYSA-N	345.511	5.561	0	30	EKAC	
CCCCCCn1cc(S(=O)(=O)c2ccccc2)c2ccccc21	536554680	VCUFPWIASNXZJH-UHFFFAOYSA-N	341.476	5.054	0	30	EKAC	
O[C@@](c1ccccc1)(c1cccnc1)C1c2ccccc2-c2ccccc21	5162580	ITQPFWFDMKZNPK-VWLOTQADSA-N	349.433	5.130	0	30	EKAC	
CCc1cc(Cl)c(O)c(Sc2cc(CC)cc(Cl)c2O)c1	44710187	DWORIKGYRYABBW-UHFFFAOYSA-N	343.275	5.681	0	30	EKAC	
CC(C)N(C(C)C)P(N(C(C)C)C(C)C)N(C(C)C)C(C)C	2572418	ZXRILBDKWGKAGF-UHFFFAOYSA-N	331.529	5.570	0	30	EKAC	
COc1cc(C2SCc3cc(C)c(C)cc3CS2)ccc1O	66932	VRDBZAQTFMCZQI-UHFFFAOYSA-N	332.490	5.196	0	30	EKAC	
COC(=O)CCCCCCCCCCCCCCCC(=O)OC	96334912	YIZQYNRKVWQMJO-UHFFFAOYSA-N	328.493	5.184	0	30	EKAC	
FC(F)(F)c1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)nc1	124451	ZEXAGVFLOHSMRW-UHFFFAOYSA-N	340.757	5.544	0	30	EKAC	
Fc1cccc(Cl)c1CSc1ccc(Br)cc1	139087	LACRSDXERPSWKB-UHFFFAOYSA-N	331.637	5.534	0	30	EKAC	
CSc1ccc(-c2cc(Cl)cnc2-c2ccc(C)nc2)cc1	141718117	XHBSMUXOJQIJEU-UHFFFAOYSA-N	326.852	5.494	0	30	EKAC	
CN1CCC[C@@H](Sc2nc3ccccc3cc2-c2ccccc2)C1	95931640	ZLJDYAOSYXWFKR-GOSISDBHSA-N	334.488	5.088	0	30	EKAC	
CCCCCCCC[C@H](CCCCCCCCC(=O)O)C(=O)O	100297928	IGMCTDOFLKWLPJ-QGZVFWFLSA-N	328.493	5.643	0	30	EKAC	
Cc1cc(C(=O)Nc2csc(-c3ccc(Cl)cc3)c2)c(C)o1	4334515	SZKUDLJPNZKSED-UHFFFAOYSA-N	331.824	5.531	0	30	EKAC	
CC(C)(C)Cc1ccccc1Sc1ccccc1CC(C)(C)C	223684263	CHSIQCDHPQARDR-UHFFFAOYSA-N	326.549	7.015	0	30	EKAC	
CC(C)Cc1ccc([C@@H](C)c2nnc(NC3CCCCC3)o2)cc1	33895686	QWZURBKYUONRAN-OAHLLOKOSA-N	327.472	5.165	0	30	EKAC	
CCOc1cc([N+]#N)ccc1N(Cc1ccccc1)Cc1ccccc1	38605083	LHXRLVZPBGUFMT-UHFFFAOYSA-N	344.438	5.777	0	30	EKAC	
CC[C@H](C)CC[C@H](C(=O)O)[C@@H](C)C[C@@H](CC[C@@H](C)CC)C(=O)O	267329377	UFNOCRFONXFBKB-VIQHNZTISA-N	328.493	5.067	0	30	EKAC	
CC(C)CCN(CCC(C)C)C(=O)C=Cc1cnc2ccccc2c1	2265279266	ZHMLONYLXHOWHX-UHFFFAOYSA-N	338.495	5.169	0	30	EKAC	
CC(=O)Oc1cccc(Oc2ccc(C(F)(F)F)cc2Cl)c1	5166903	KNFRYRRZMRETJX-UHFFFAOYSA-N	330.689	5.076	0	30	EKAC	
CCCCCC[C@@H](CCO)CSC[C@@H](CCO)CCCCCC	113185536	HXYZUIOZMGZUQN-BGYRXZFFSA-N	346.621	5.658	0	30	EKAC	
Clc1ccc(-c2nc(-c3cc(Cl)c(Cl)s3)cs2)cc1	3134104	IMUQNKLPNKWGEZ-UHFFFAOYSA-N	346.691	6.499	0	30	EKAC	
O=C(Nc1ccc(Cl)cc1)c1ccc(-c2ccccc2F)cc1	111132	HSUHAKWBDRKKHQ-UHFFFAOYSA-N	325.770	5.398	0	30	EKAC	
Clc1ccc(CSc2nc3cc(Cl)c(Cl)cc3[nH]2)cc1	155123	VKJMOMJCRDHWJV-UHFFFAOYSA-N	343.666	5.815	0	30	EKAC	
c1ccc(Sc2nc3ccccc3nc2Sc2ccccc2)cc1	3083170	BGGKVHUUMJWJIV-UHFFFAOYSA-N	346.480	5.932	0	30	EKAC	
C[C@@H]1C[C@H](NC(=S)NCc2csc3ccccc23)CC(C)(C)C1	69490	MYXZSSULOWIELP-HIFRSBDPSA-N	346.565	5.080	0	30	EKAC	
CC(C)[C@@H](C)CCCOc1ccc(C(=O)c2ccccc2)c(O)c1	5761103	DTRYYUXYDJOSKA-INIZCTEOSA-N	326.436	5.074	0	30	EKAC	
CC/C=C/C[C@H](O)/C=C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O	148641746	SWTYBBUBEPPYCX-BNWFNJRUSA-N	344.495	5.520	0	30	EKAC	
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCCCC(=O)OC	306146919	PTFHIRHGARALFY-UKFPHXRLSA-N	344.539	6.861	0	30	EKAC	
Cc1ccc2ccccc2c1CNCc1cccc(C(F)(F)F)c1	2265362198	CPEZDLPGIQCRMS-UHFFFAOYSA-N	329.365	5.457	0	30	EKAC	
CCCCCCCC[C@@H](O)/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O	137027544	RLCOKXQEBHOCJC-MEQIZQBPSA-N	344.495	5.520	0	30	EKAC	
CC(C)C[Sn](Cl)(CC(C)C)CC(C)C	195751902	NHSGFFFVCFHOBS-UHFFFAOYSA-M	325.512	5.139	0	30	EKAC	
Cc1ccc2oc(N[C@@H](CC3CCCCC3)c3ccccn3)nc2c1	5761	RVXKHAITGKBBAC-SFHVURJKSA-N	335.451	5.655	0	30	EKAC	in-man
O=C(OCc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1	120471	GVIXBCDXATXUCX-UHFFFAOYSA-N	349.135	5.369	0	30	EKAC	
COc1ccc(NC(=O)CC(C)(C)Sc2ccc(Cl)cc2)cc1	156557	CIOYYXCDDRSCDY-UHFFFAOYSA-N	349.883	5.248	0	30	EKAC	
Cc1ccc(NC(=O)c2sc3cc(C(C)(C)C)sc3c2C)cc1	82373	VKYHKPJJYUIAPV-UHFFFAOYSA-N	343.517	6.129	0	30	EKAC	
Cc1cccc(Sc2cccc(C)c2CC(C)C)c1CC(C)C	299754676	GNIUNJNRVMYSEU-UHFFFAOYSA-N	326.549	6.852	0	30	EKAC	
Cc1c(Br)sc2sc(Br)c(C)c12	125608	CAKZHCORWHLXLQ-UHFFFAOYSA-N	326.078	5.105	0	30	EKAC	
C1=Cc2cccc3c2[C@@H]2C1=CC=C1c4ccccc4-c4cccc-3c4[C@@H]12	299803403	OARKQKVMSAGAFR-AHWVRZQESA-N	328.414	6.565	0	30	EKAC	
FC(F)(F)c1cnc(SCC=Cc2ccccc2)c(Cl)c1	2265276858	ATSCKNHTLDUOCK-UHFFFAOYSA-N	329.774	5.559	0	30	EKAC	
O=C(c1ccc(Cl)c(Cl)c1)c1cc2cc(Cl)ccc2o1	150598	LWSIULLBUOYCMS-UHFFFAOYSA-N	325.578	5.624	0	30	EKAC	
COc1ccc(Cn2c(C=Cc3ccccc3)nc3ccccc32)cc1	2265276515	RKUCORTZMBHNKW-UHFFFAOYSA-N	340.426	5.264	0	30	EKAC	
CCCCCC1(c2cccc(OC)c2)CN(CCc2ccccc2)C1	5511284	MZEXWRRAWYPWJK-UHFFFAOYSA-N	337.507	5.072	0	30	EKAC	
CC[C@H](C)C[C@H](CC)Nc1ccc(N[C@@H](CC)C[C@H](C)CC)cc1	5114953	JUHXTONDLXIGGK-YRPNKDGESA-N	332.576	6.940	0	30	EKAC	
Nc1ccccc1Sc1ncnc2scc(-c3ccccc3)c12	66199	VAGLOCAUXMVUSU-UHFFFAOYSA-N	335.457	5.092	0	30	EKAC	
Cc1cc2nc(-c3ccccc3)c(-c3ccc(Cl)cc3)nc2cc1C	3179509	DGZGFEAXEHNLFR-UHFFFAOYSA-N	344.845	6.234	0	30	EKAC	
Cc1cc(C(F)(F)F)ccc1Nc1ccc(C(F)(F)F)cc1C	1848350206	QTAJEMFTBBXDLT-UHFFFAOYSA-N	333.275	6.085	0	30	EKAC	
Cc1ccc(SC(C)(C)C=NOCc2ccc(Cl)cc2)cc1	254872032	NFGBWPREGXQNLO-UHFFFAOYSA-N	333.884	5.722	0	30	EKAC	
CC(=O)[C@H]1c2ccccc2[C@H]2C[C@H]1O[C@@]2(C)c1cccc2ccccc12	263589942	UTIXLSTWGHZXGU-LWSSLDFYSA-N	342.438	5.314	0	30	EKAC	
Brc1ccc2c(c1)c1ccccc1n2CN1CCCCC1	19938690	UPHFPFGTHANPPV-UHFFFAOYSA-N	343.268	5.000	0	30	EKAC	
CC1=C(CCCC[C@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)NC1=O	32228190	LOKKOGDEBXNHFB-ROUUACIJSA-N	349.559	5.789	0	30	EKAC	
Fc1cccc(-c2csc(-c3ccc(-c4csnn4)cc3)n2)c1	113882	DBKNUNBDAMSMGM-UHFFFAOYSA-N	339.420	5.135	0	30	EKAC	
CC(C)(C)c1ccc(-c2nnc(-c3cccc(C(F)(F)F)c3)o2)cc1	2143680	WLQNMHOESGAXNX-UHFFFAOYSA-N	346.352	5.720	0	30	EKAC	
Clc1ccc(N2C=Nc3cc(Cl)c(Cl)cc3C2)cc1Cl	4361643	ANFRTUALCIOSDQ-UHFFFAOYSA-N	346.044	5.980	0	30	EKAC	
CC(=NOCc1cccc(Cl)c1Cl)c1ccc(CC#N)s1	254382465	CBIBZRVAHFLFBP-UHFFFAOYSA-N	339.247	5.062	0	30	EKAC	
Cc1cc(Cl)ccc1O[C@@H](C)C(=O)OC[C@@H](C)CC(C)(C)C	2562445	REWKSMZTTHUJGH-JSGCOSHPSA-N	326.864	5.031	0	30	EKAC	
CC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccco3)cn2)cc1	155532	KFHUMWSFEAZNRI-UHFFFAOYSA-N	336.391	5.017	0	30	EKAC	
c1ccc2c(CSCc3csc4ccccc34)csc2c1	4377647	OJHLBNSSMVMLKC-UHFFFAOYSA-N	326.511	6.549	0	30	EKAC	
CC(C)=CCC/C(C)=C/Cc1c(O)cc(/C=C/c2ccccc2)cc1O	5158604	YPGQBVBJFQCVKA-ORSZPIRQSA-N	348.486	6.503	0	30	EKAC	
Cc1ccc(-n2cccc2)c(NC(=O)c2cccc(C(F)(F)F)c2)c1	112772	ILGNUESFLQIREU-UHFFFAOYSA-N	344.336	5.057	0	30	EKAC	
Nc1ccccc1Sc1nc2c(Cl)cc(Cl)cc2s1	92113	NBMDIYRGIZPZEN-UHFFFAOYSA-N	327.261	5.337	0	30	EKAC	
C[C@@H]1C[C@@H](NC(=S)NCc2csc3ccccc23)CC(C)(C)C1	69486	MYXZSSULOWIELP-UKRRQHHQSA-N	346.565	5.080	0	30	EKAC	
ClC(Cl)=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	2584622	ZJHKJUCBLHAARE-UHFFFAOYSA-N	345.267	6.730	0	30	EKAC	
CCCCCc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1	3128741	BYVNCHZVZVNYAS-UHFFFAOYSA-N	336.262	5.978	0	30	EKAC	
Cc1c(-c2csc(COC(=O)C(C)(C)C)n2)sc2ccccc12	114048	VRCJDYZJCBZTMV-UHFFFAOYSA-N	345.489	5.423	0	30	EKAC	
CSc1nnc(-c2ccc(C(C)(C)C)cc2)n1Cc1ccccc1	124602	DUPSJVBVYZHMLG-UHFFFAOYSA-N	337.492	5.013	0	30	EKAC	
Cc1oc2ccccc2c1CNC(=O)Nc1ccc(Cl)cc1Cl	1045891	FTVAVARPLLALBH-UHFFFAOYSA-N	349.217	5.370	0	30	EKAC	
Fc1ccc(-c2cnc3cc(C(F)(F)F)cc(Cl)c3n2)cc1	86071859	CFQJUEZGCZHUBH-UHFFFAOYSA-N	326.680	5.108	0	30	EKAC	
O=C(c1ccc(Cl)cc1)c1cc2cc(Cl)cc(Cl)c2o1	83719	LSZZFOCNUIWGAK-UHFFFAOYSA-N	325.578	5.624	0	30	EKAC	
CC[C@H]1CC[C@H](C)N(C(=S)Nc2ccc(Cl)c(Cl)c2)C1	73099	WAVZBASNVSDGEM-QWRGUYRKSA-N	331.312	5.201	0	30	EKAC	
CCCC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)O	5821991	YZYMIFDQSDOKLE-LJQANCHMSA-N	348.527	6.084	0	30	EKAC	
Clc1c2ccc(c1Cl)CCc1ccc(c(Cl)c1Cl)CC2	205469743	QYFSCKPZVYAASR-UHFFFAOYSA-N	346.084	6.184	0	30	EKAC	
CCCCC/C=C/C/C=C/C(F)(F)/C=C/C/C=C/CCCC(=O)O	33956158	GCPGXCVCWYWJAX-BQGGUJHBSA-N	340.454	6.462	0	30	EKAC	
CC[n+]1c(/C=C2/C=C(C)CC(C)(C)C2)sc2ccc(Cl)cc21	36293992	JHPFYBMGJDPOOI-ZROIWOOFSA-N	332.920	6.012	0	30	EKAC	
c1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1	984724	LLPNQAWLVLRWHP-XXBNENTESA-N	341.479	6.217	0	30	EKAC	
Clc1ccc(C2(c3ccc(Cl)cc3)CC2(Cl)Cl)cc1	111386900	WXHRXSFGIXUNSQ-UHFFFAOYSA-N	332.057	5.857	0	30	EKAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1[C@@H](O)c1ccccc1	140670	IXZDTCSFAAUZGU-KRWDZBQOSA-N	334.202	5.039	0	30	EKAC	
CN1N=C2c3ccccc3CCC[C@H]2[C@H]1c1ccc(C(C)(C)C)cc1	4389036	QGUIJSNABLQAAA-IFMALSPDSA-N	332.491	5.327	0	30	EKAC	
CC[C@H](C)COC(=O)CCCCCCCCC(=O)OC[C@@H](C)CC	33610860	GFEOHRFVFWCUNN-ROUUACIJSA-N	342.520	5.286	0	30	EKAC	
CC(C)(C)C1=Cc2cccc3c2[C@@]12C=CC1=CCCC(=C12)OPO3	585139006	RVTDCFOSJRQYMD-NRFANRHFSA-N	336.371	5.829	0	30	EKAC	
CCCC[C@H](CC)COC(=O)[C@H](C)Oc1c(Cl)cccc1Cl	1535644382	GDOPTAFJSBSFEB-STQMWFEESA-N	347.282	5.520	0	30	EKAC	
O=C(Sc1ccc(Cl)cc1)c1ccc(OC(F)(F)F)cc1	3119951	FNMUQGXKZOWZPQ-UHFFFAOYSA-N	332.730	5.171	0	30	EKAC	
Cc1ccc(-c2nc3ccccc3nc2-c2ccc(Cl)cc2)cc1	3171304	QULCSAUKYAUHTJ-UHFFFAOYSA-N	330.818	5.926	0	30	EKAC	
Cc1c(-c2cc(C(F)(F)F)n(C)n2)sc2ccc(Cl)cc12	114813	NTGQWGJMFMKRMK-UHFFFAOYSA-N	330.762	5.282	0	30	EKAC	
CC(=O)c1sc(-c2ccc(F)cc2)cc1NC(=O)c1cccs1	4324166	RESZKSBFMZSMKN-UHFFFAOYSA-N	345.420	5.071	0	30	EKAC	
Cc1cc2c(cc1C)NC(=O)c1ccccc1C(c1ccccc1)=N2	17921193	UHJCHZGAXRAPFM-UHFFFAOYSA-N	326.399	5.038	0	30	EKAC	
Clc1ccc(-c2nc(-c3ccc4c(c3)OCCCO4)cs2)cc1	113786	BSZPIIHLRRRJDF-UHFFFAOYSA-N	343.835	5.292	0	30	EKAC	
CC(C)(C)CC(C)(C)c1ccc2ccccc2c1Nc1ccccc1	100051315	NIMCSFUFFFUJQM-UHFFFAOYSA-N	331.503	7.297	0	30	EKAC	
C[C@@H](CN(c1ccccc1)c1cccc2ccccc12)CC(C)(C)C	145801630	XTPSOULOCDXAGY-LJQANCHMSA-N	331.503	7.050	0	30	EKAC	
Cc1ccc(Sc2ncccc2NC(=O)c2ccc(C)cc2)cc1	84083	HENWIBDMUVFCRY-UHFFFAOYSA-N	334.444	5.102	0	30	EKAC	
CC(C)(C)n1c(-c2ccc(Cl)cc2)csc1=NCc1ccco1	254620653	WKEUUHXWEAXYOL-UHFFFAOYSA-N	346.883	5.319	0	30	EKAC	
CC(C)(C)Cc1nc(C2(c3ccc(Cl)cc3Cl)CC2)no1	109612	VFRLOTZLALPQBI-UHFFFAOYSA-N	325.239	5.045	0	30	EKAC	
CSc1sc(-c2nc(C(C)(C)C)cs2)c2c1C(=O)CCC2	126511	NIFSMLHTERFWHG-UHFFFAOYSA-N	337.535	5.410	0	30	EKAC	
COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(O)cc1	3640501	ROAOATHOCPRUKG-UHFFFAOYSA-N	328.411	5.306	0	30	EKAC	
C=CC[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OC)CC[C@]4(C)[C@H]3CC[C@@]21C	38652096	JTTKTCASGWBFIW-KOORYGTMSA-N	342.523	5.397	0	30	EKAC	
c1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@@H]2c2cccs2)cc1	4335027	SALOZEWWHKOTIL-GHTZIAJQSA-N	330.456	5.276	0	30	EKAC	
Cc1ccccc1[C@@H](C)c1cccc(O)c1[C@H](C)c1ccccc1C	33607348	LLJZRISLGKHATN-RTBURBONSA-N	330.471	6.313	0	30	EKAC	
CC[C@H](C)COC(=O)CCCCCCCCC(=O)OC[C@H](C)CC	33610859	GFEOHRFVFWCUNN-HDICACEKSA-N	342.520	5.286	0	30	EKAC	
O=C(CSc1ccc(Br)cc1)c1ccc(Cl)cc1	172833	WDFZYOFJRSSTAB-UHFFFAOYSA-N	341.657	5.078	0	30	EKAC	
Clc1cc(Cl)c2oc3c(Cl)c(Cl)cc(Cl)c3c2c1	2569965	COKIAYPRHYHYCH-UHFFFAOYSA-N	340.420	6.853	0	30	EKAC	
Cc1c(CC(=O)Nc2ccccc2C(F)(F)F)sc2ccccc12	12367506	FXDRXHZTQRLLNW-UHFFFAOYSA-N	349.377	5.410	0	30	EKAC	
CC(C)c1c(O)c([N+](=O)[O-])cc2c1CC[C@H]1C(C)(C)CCC[C@]21C	32052321	ZVJWPUYUNZNFGL-OXJNMPFZSA-N	331.456	5.454	0	30	EKAC	
Cc1c(C(=O)NCc2ccccc2)sc2cc(C(C)(C)C)sc12	4324042	BDZNKUJVEMVMFF-UHFFFAOYSA-N	343.517	5.499	0	30	EKAC	
CC(C)Cc1ccc([C@H](C)C(=O)Nc2cccc(-c3cnco3)c2)cc1	117879	MJKZFMAFBMKSEK-INIZCTEOSA-N	348.446	5.282	0	30	EKAC	
Fc1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4C[C@@H]32)cc1	4343896	VYWPAGOMPDXGNG-PGRDOPGGSA-N	345.442	5.966	0	30	EKAC	
CCCCC/C=C\C/C=C\CCCCCCCC1=NCCN1CCN	141888546	XKCWXPZAFDQUDK-HZJYTTRNSA-N	347.591	5.473	0	30	EKAC	
O=C(C=Cc1ccc(-c2ccccc2)cc1)Nc1ccc(F)c(F)c1	2265279634	KLZCBMQXAOTSSC-UHFFFAOYSA-N	335.353	5.284	0	30	EKAC	
O[C@](c1ccccc1)(c1cccnc1)C1c2ccccc2-c2ccccc21	5162553	ITQPFWFDMKZNPK-RUZDIDTESA-N	349.433	5.130	0	30	EKAC	
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC	2265303224	SSQPWTVBQMWLSZ-UHFFFAOYSA-N	330.512	6.471	0	30	EKAC	
CCCCCCCC/C=C\CCCCCCCCN(C)CC(=O)O	111405742	BMGPYWJNOIMZNC-KHPPLWFESA-N	339.564	6.040	0	30	EKAC	
c1ccc(CC(n2ccc3ccccc32)n2ccc3ccccc32)cc1	5162331	SJZKQJGANDJRDU-UHFFFAOYSA-N	336.438	5.886	0	30	EKAC	
Cc1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)c(C)c1	4390731	KGCOQQYGHNIDFJ-UHFFFAOYSA-N	333.378	6.113	0	30	EKAC	
CCOc1ccc([C@H](C[C@@H](C)c2ccccc2)N(CC)CC)cc1	2023221	FCLYRXWNSYOOPG-GCJKJVERSA-N	325.496	5.662	0	30	EKAC	
Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl	2521627	IUTPYMGCWINGEY-UHFFFAOYSA-N	326.437	6.621	0	30	EKAC	biogenic,in-vitro
Cc1c(C)c(C)c(CSC(=S)SC(C)(C)C)c(C)c1C	3170781	CNMUPRAHVAOWGG-UHFFFAOYSA-N	326.596	6.279	0	30	EKAC	
Fc1ccc([C@@H]2[C@H]3CCc4ccccc4C3=NN2c2ccccc2)cc1	4335022	BXJOISYZUNSPIF-JTHBVZDNSA-N	342.417	5.354	0	30	EKAC	
c1ccc(C2=NN(c3ccccc3)[C@H](c3cccc4ccccc34)C2)cc1	4301209	JQWZMXNLCJLCOJ-VWLOTQADSA-N	348.449	6.196	0	30	EKAC	
Clc1ccc(CSCc2ccc(-c3csnn3)cc2)cc1	106136	ARBHPERBBQMIAS-UHFFFAOYSA-N	332.881	5.292	0	30	EKAC	
Clc1ccc2c(c1)oc1c(Cl)c(Cl)c(Cl)c(Cl)c12	2569951	DOJZTBGOWIYFAC-UHFFFAOYSA-N	340.420	6.853	0	30	EKAC	
CCCCCC[C@@H](CCO)CSC[C@H](CCO)CCCCCC	113185539	HXYZUIOZMGZUQN-PMACEKPBSA-N	346.621	5.658	0	30	EKAC	
CC/C=C/C/C(=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O)OO	148629172	LNLJYTQNJIOGBU-UMQIQBCFSA-N	334.456	5.810	0	30	EKAC	
CCCCC[C@H](O)/C=C/C=C/C=C/C=C/[C@H]1C[C@H]1CCCC(=O)O	263589278	HTCSKVNUTLDPJF-IVNZJHIISA-N	332.484	5.043	0	30	EKAC	
CCCCC1CCC([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1	329019941	NZXZINXFUSKTPH-NZKYNAJMSA-N	334.494	7.235	0	30	EKAC	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1N(Cc1ccccc1)C(=O)c1ccccc1	8637096	DJQHSGXNDXYBBS-UEVCKROQSA-N	349.518	5.790	0	30	EKAC	
CCCCC[C@H](O)/C=C/C=C/C=C/C=C/[C@H]1C[C@@H]1CCCC(=O)O	96341706	HTCSKVNUTLDPJF-LXHDOSIPSA-N	332.484	5.043	0	30	EKAC	
CCN(CC)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1	147751	MNKUYSLFTNHOJN-UHFFFAOYSA-N	333.435	5.330	0	30	EKAC	
CCCCN(c1ccc2ccccc2n1)c1ccc2cccc(O)c2n1	25782068	IZRQFUMFIAHGCS-UHFFFAOYSA-N	343.430	5.427	0	30	EKAC	
COc1ccccc1C1CCN(Cc2ccc3ccccc3c2)CC1	4321657	GWQBBMQQRFARIX-UHFFFAOYSA-N	331.459	5.228	0	30	EKAC	
Nc1cc(Cl)ccc1CCc1ccc(Cl)cc1Br	34469908	IYQVBOWESRAXOB-UHFFFAOYSA-N	345.067	5.123	0	30	EKAC	
O=C(O)c1[nH]c2ccccc2c1C(c1ccccc1)c1ccccc1	5850091	RCRHDXWBWNDQLB-UHFFFAOYSA-N	327.383	5.046	0	30	EKAC	
Clc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)s2)cc1	33985623	JWXZLCFGVKMEEK-UHFFFAOYSA-N	346.882	7.403	0	30	EKAC	in-vitro
CC(=O)O[C@@H]1CC(C)(C)[C@@H]2CCc3cc(C(C)C)c(O)cc3[C@@]2(C)C1	605705444	ZTRHRDVSZYCIJZ-QGCDCVKKSA-N	344.495	5.087	0	30	EKAC	biogenic
Cc1ccc(SC(=CN(C)C)C(=O)c2ccc(Cl)cc2)cc1	12369761	AHSZEHGXOCIEBE-UHFFFAOYSA-N	331.868	5.026	0	30	EKAC	
CC(=O)OCCCCCCCCCCCCCCCCCC(=O)O	14494639	XITSRVVOFHRZDR-UHFFFAOYSA-N	342.520	5.876	0	30	EKAC	
CCCC[C@@H](CC)COC(=O)CCCOc1ccc(Cl)cc1C	33637535	SOEMOICFERWGCW-MRXNPFEDSA-N	340.891	5.567	0	30	EKAC	
CCCCCC[C@H](CCCCCCCCCCC(=O)O)OC(C)=O	5820567	KWUXACZIGUKKOV-LJQANCHMSA-N	342.520	5.874	0	30	EKAC	
Fc1cccc(-c2nnc(C3c4ccccc4Oc4ccccc43)o2)c1	4335961	RNNXBUYMSGVSBN-UHFFFAOYSA-N	344.345	5.162	0	30	EKAC	
COc1cccc([C@@H]2CC(c3ccccc3)=Nc3ccccc3S2)c1	85056	QRIVDPALOIEOGC-QFIPXVFZSA-N	345.467	6.053	0	30	EKAC	
Clc1cc(Cl)cc(OCc2csc(-c3cccs3)n2)c1	120959	KFICUVGXMBETGX-UHFFFAOYSA-N	342.272	5.757	0	30	EKAC	
Clc1ccc(Cn2c3ccccc3c3ccccc32)c(Cl)c1	4334905	OCNJVZUQVYANEF-UHFFFAOYSA-N	326.226	6.150	0	30	EKAC	
CC[C@H](C)[C@@H](C)CCOc1ccc(C(=O)c2ccccc2)c(O)c1	5925321	VJDDEOYUJPSXDO-HOTGVXAUSA-N	326.436	5.074	0	30	EKAC	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](C)N	38633061	TZKLETZQFBNKFN-YNLHEVEDSA-N	337.548	5.690	0	30	EKAC	
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCCCC	38613548	QQNROWCMALTXCD-XQOKXTRKSA-N	334.544	6.919	0	30	EKAC	
CC(C)(C)c1ccc(Oc2ccc(NC(=O)c3ccccc3)cn2)cc1	155523	QFXIRRCBGWAKLT-UHFFFAOYSA-N	346.430	5.424	0	30	EKAC	
O=C(Oc1c(Cl)cccc1Cl)c1c(Cl)cccc1Cl	4323019	HPJVLKRIWVAIPT-UHFFFAOYSA-N	336.001	5.519	0	30	EKAC	
CCCCCOC(=O)[C@H](C)Oc1cc(Cl)c(Cl)cc1Cl	33607686	SZBKTVIRGPPGAJ-VIFPVBQESA-N	339.646	5.148	0	30	EKAC	
COc1cccc([C@H]2CC(c3ccccc3)=Nc3ccccc3S2)c1	85054	QRIVDPALOIEOGC-JOCHJYFZSA-N	345.467	6.053	0	30	EKAC	
CC(C)C[C@@H](C)CCOc1ccc(C(=O)c2ccccc2)c(O)c1	5759691	OTOPALCRQKAODB-INIZCTEOSA-N	326.436	5.074	0	30	EKAC	
CC(C)(C)c1ccc(-c2nc(-c3ccc(F)c(F)c3)cs2)cc1	4390703	LZBWNGSQQQZVAP-UHFFFAOYSA-N	329.415	6.053	0	30	EKAC	
Fc1ccc([C@@H]2[C@@H]3CCc4ccccc4C3=NN2c2ccccc2)cc1	4335020	BXJOISYZUNSPIF-FYYLOGMGSA-N	342.417	5.354	0	30	EKAC	
C[C@]12CC[C@H]3[C@@H](CC=C4C=C(N5CCCC5)CC[C@@]43C)[C@@H]1CCC2=O	95858024	RYMKCRPGXRRYQV-CWMMHYCISA-N	339.523	5.108	0	30	EKAC	
O=C(Nc1c(Cl)cccc1Cl)Oc1ccc(F)cc1Cl	166821	MBXJORFVMZDWCQ-UHFFFAOYSA-N	334.561	5.397	0	30	EKAC	
Clc1cccc(Cl)c1Oc1nc2c(Cl)cccc2s1	33608910	AWYLGYOINMTQQQ-UHFFFAOYSA-N	330.623	6.049	0	30	EKAC	
CC(=NOCc1ccc(Cl)cc1Cl)c1ccc(CC#N)s1	254593978	ROJZISSPOAVJLL-UHFFFAOYSA-N	339.247	5.062	0	30	EKAC	
O=C(O)c1ccc2nc(-c3ccc(-c4ccc(Cl)cc4)cc3)[nH]c2c1	34043438	LEXFBVDJGJMLED-UHFFFAOYSA-N	348.789	5.249	0	30	EKAC	
CCCC[C@@H](CC)CC[C@@H](CCC(CC)CC)OS(=O)(=O)O	38609693	MSYSDQBIFATOQW-IAGOWNOFSA-N	336.538	5.387	0	30	EKAC	
CCCC[C@](CC)(C(=O)O)[Si](C)(C)[C@](CC)(CCCC)C(=O)O	195811999	GXYALPPHQAMUSU-QZTJIDSGSA-N	344.568	5.545	0	30	EKAC	
CCOc1ccc([C@@H](C[C@@H](C)c2ccccc2)N(CC)CC)cc1	2023224	FCLYRXWNSYOOPG-XMSQKQJNSA-N	325.496	5.662	0	30	EKAC	
O=C1C[C@@H](c2ccc(Cl)cc2)S[C@H](c2ccc(Cl)cc2)C1	26771087	UVJXNQLZLRWRDN-IRXDYDNUSA-N	337.271	5.872	0	30	EKAC	
CN(C)c1ccc(-c2nc(Oc3ccccc3)c3ccccc3n2)cc1	33606907	FUZVMZFXKNHVJY-UHFFFAOYSA-N	341.414	5.155	0	30	EKAC	
O=C(Oc1ccc(Cl)cc1Cl)c1ccc(Cl)c(Cl)c1	4382092	FFPVIEQGFMVPPR-UHFFFAOYSA-N	336.001	5.519	0	30	EKAC	
CC(C)N(Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1	155788	IEQVFQPFJTVPFK-UHFFFAOYSA-N	336.357	5.148	0	30	EKAC	
Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)c(Cl)c1	2568309	YAHNWSSFXMVPOU-UHFFFAOYSA-N	326.437	6.621	0	30	EKAC	biogenic,in-vitro
Clc1cc2nc(Cl)c(-c3cc4ccccc4o3)nc2cc1Cl	2265356056	BKTXXVJOZKAMPX-UHFFFAOYSA-N	349.604	6.003	0	30	EKAC	
Clc1ccc2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl	2382940	CTLMCQOGOWNFHA-UHFFFAOYSA-N	334.844	6.760	0	30	EKAC	
CC(C)c1ccc([C@@H]2CN=N[C@@]23CSc2ccccc2C3=O)cc1	4343131	MXAHTAXKGGSTFT-PXNSSMCTSA-N	336.460	5.087	0	30	EKAC	
Cc1c(-c2ccnn2C(=O)Nc2ccccc2)sc2ccccc12	172335	HTXMDYWIJBZZMZ-UHFFFAOYSA-N	333.416	5.153	0	30	EKAC	
c1ccc(C2=NN(c3ccccc3)[C@@H](c3cccc4ccccc34)C2)cc1	4301210	JQWZMXNLCJLCOJ-RUZDIDTESA-N	348.449	6.196	0	30	EKAC	
CC(=O)[C@H]1c2ccccc2[C@H]2C[C@H]1O[C@]2(C)c1cccc2ccccc12	263589941	UTIXLSTWGHZXGU-JLLPCOHGSA-N	342.438	5.314	0	30	EKAC	
Clc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1	3119153	HKWQYELVKGAYRX-UHFFFAOYSA-N	347.870	6.798	0	30	EKAC	
O=C1C(=Nc2ccc(Cl)cc2)c2ccccc2N1c1ccccc1	254814598	IUPTYEBARUELQN-UHFFFAOYSA-N	332.790	5.139	0	30	EKAC	
Clc1ccc(CSc2nnc(C=Cc3ccccc3)o2)cc1	2265278996	QOCQVHCUURVWIN-UHFFFAOYSA-N	328.824	5.186	0	30	EKAC	
CC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	33950823	JIGCTXHIECXYRJ-YDKXMDTRSA-N	338.576	6.935	0	30	EKAC	endogenous,in-man
CC(C)(C)c1ccc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1	5439876	USTAEAIVHPZIQS-UHFFFAOYSA-N	338.535	6.952	0	30	EKAC	
CC(=O)c1ccc(-c2ccc(-c3nc(C)c(C(C)=O)s3)s2)s1	71746338	JGHOWODIMFKHTL-UHFFFAOYSA-N	347.486	5.314	0	30	EKAC	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CS(=O)(=O)c1ccccc1	140969535	MLMQYHDLGZNPKC-YEFHWUCQSA-N	346.536	5.880	0	30	EKAC	
Oc1ccc(Cl)cc1-c1cc(Cl)c(Cl)c(Cl)c1Cl	2521634	YIRXIYMPZUSPOV-UHFFFAOYSA-N	342.436	6.326	0	30	EKAC	biogenic,in-vitro
CC(C)(C)c1ccc(Oc2ncccc2NC(=O)c2ccccc2)cc1	84101	BQMCZIZLTUHJSE-UHFFFAOYSA-N	346.430	5.424	0	30	EKAC	
COc1ccccc1OCc1nc(-c2ccc(Cl)cc2)cs1	128439	OZGBTBBTWZLAJQ-UHFFFAOYSA-N	331.824	5.051	0	30	EKAC	
COc1cccc2sc3nc(-c4ccc(Cl)cc4Cl)cn3c12	40964658	JVGJGGQCSZFTRI-UHFFFAOYSA-N	349.242	5.531	0	30	EKAC	
O=C(CCCCCCCCc1ccccc1)c1c(O)cccc1O	1564957	IAXIHKJASWPASP-UHFFFAOYSA-N	326.436	5.254	0	30	EKAC	biogenic
Brc1cccc(C=C(c2ccccc2)c2ccccc2)c1	96334669	RVJZCZBYXHDMCE-UHFFFAOYSA-N	335.244	6.038	0	30	EKAC	
O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(-c2ccccc2)n[nH]1	170338	PPKXUMWILXHFCR-UHFFFAOYSA-N	347.205	5.028	0	30	EKAC	
C[C@H](c1ccccc1)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1C(=O)OCc1ccccc1	1565503755	LVZVFEFHAUDVDG-WIXLDOGYSA-N	334.459	5.196	0	30	EKAC	
C[C@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1	3119971	LOCSPAYNYVTPOU-ZDUSSCGKSA-N	347.911	5.757	0	30	EKAC	
Cc1ccc(-c2csc(-c3ccc(-c4csnn4)cc3)n2)c(C)c1	113869	FGWDTRCISVUNDO-UHFFFAOYSA-N	349.484	5.612	0	30	EKAC	
CC(=O)c1c(C)nc(-c2ccccc2C)nc1SCc1ccccc1	36047253	AMWNJCOPKJPDMF-UHFFFAOYSA-N	348.471	5.255	0	30	EKAC	
Cc1c(C)c(C)c(C(=O)c2ccc(NC(=O)C3CCC3)cc2)c(C)c1C	137411	NMLCOLHLVXRADI-UHFFFAOYSA-N	349.474	5.198	0	30	EKAC	
O=C(NCc1cc(Cl)cc(Cl)c1)c1cc(Cl)cc(Cl)c1	142105	CMXMBTJOIMKBGX-UHFFFAOYSA-N	349.044	5.230	0	30	EKAC	
Cc1cc(O)c2c(c1)O[C@]1(C)CC[C@H]3C(C)(C)CCC[C@]34CO[C@@H]2[C@H]41	96903523	UGGAILYEBCSZIV-HYTALWEGSA-N	342.479	5.146	0	30	EKAC	in-man
CC(C)(C)c1ccc(C(=O)Nc2ccccc2OC(F)(F)F)s1	112020	NPDBKBDSJMJLGS-UHFFFAOYSA-N	343.370	5.197	0	30	EKAC	
Cc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)cc1F	3139051	OACXVKKECOBYBL-UHFFFAOYSA-N	337.341	5.943	0	30	EKAC	
CC/C=C/C[C@@H](O)/C=C/C=C/C/C=C/C/C=C/C/C=C/CCC(=O)O	148641892	SWTYBBUBEPPYCX-BRBHXTLRSA-N	344.495	5.520	0	30	EKAC	
C[C@H]1CCc2c(sc3[nH]c(=S)nc(NCc4ccccc4)c23)C1	157491	AGNNDLWFZYMVGX-NSHDSACASA-N	341.505	5.091	0	30	EKAC	
Clc1cc(Cl)c(-c2c(Cl)cccc2Cl)cc1Cl	2568305	BWWVXHRLMPBDCK-UHFFFAOYSA-N	326.437	6.621	0	30	EKAC	
CCOC(=O)c1[nH]c2ccccc2c1[C@H](Cl)c1ccccc1Cl	1435988	LMJUCIHCZLCDPY-MRXNPFEDSA-N	348.229	5.326	0	30	EKAC	
CC(C)c1ccc(NC(=O)Nc2csc(-c3cccs3)n2)cc1	120794	ZZUGIZTYHLBAJP-UHFFFAOYSA-N	343.477	5.639	0	30	EKAC	
Cc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2c2ccccc2)cc1	4382187	UTVBZCHBXCFRKQ-QFIPXVFZSA-N	346.861	6.004	0	30	EKAC	
FC(F)(F)c1ccc2nc(-c3ccc(Cl)c(Cl)c3)cnc2c1	90707	ASGIOPKHXSRMMG-UHFFFAOYSA-N	343.135	5.622	0	30	EKAC	
Cc1ccc(SCc2ccccc2-c2nc3ccccc3[nH]2)cc1	166265	DTBFCVYRWKCSAN-UHFFFAOYSA-N	330.456	5.831	0	30	EKAC	
O=C(C=Cc1cccc2ccccc12)Nc1cc(Cl)cc(Cl)c1	2265279600	DEHOTINIUUDXJB-UHFFFAOYSA-N	342.225	5.799	0	30	EKAC	
O=c1oc(-c2sc3ccccc3c2Cl)nc2cc(Cl)ccc12	66955	GFRRFWISKYRQBJ-UHFFFAOYSA-N	348.210	5.377	0	30	EKAC	
CCc1cccc(C)c1NC(=O)Nc1ccc(N2CCCCC2)cc1	155374	CVDXUEAKSWRDCI-UHFFFAOYSA-N	337.467	5.192	0	30	EKAC	
C/C(=C\CCc1ccoc1)CC(=O)C[C@@H](C)CCCc1ccoc1	13460543	DARLMVMUSMRSIS-HQCRTTESSA-N	328.452	5.760	0	30	EKAC	
CCCCCCCCCCCCCCCC(=O)SCC(=O)O	100306090	PPRXFMDKPLGRJD-UHFFFAOYSA-N	330.534	5.812	0	30	EKAC	
O=C(Nc1cccnc1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1	146238	UYBJFHQOYRKVGZ-UHFFFAOYSA-N	349.173	5.026	0	30	EKAC	
O=C(CCSCc1ccc(Cl)cc1)Nc1ccc(Cl)cc1	2143900	LWPDVEXCDYRDDT-UHFFFAOYSA-N	340.275	5.255	0	30	EKAC	
CC(=O)Nc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1	196984710	MOXCRKPENKYUPW-UHFFFAOYSA-N	331.536	5.018	0	30	EKAC	
O=C(C[C@@H](CC(=O)c1cccs1)c1ccccc1)c1ccccc1	100503	QRMXKLRXIFZEEF-SFHVURJKSA-N	334.440	5.378	0	30	EKAC	
CCCC[C@@](C)(CO)CCCCCCCC[C@](C)(CO)CCCC	33886525	TZRAEZFPNBGDOB-FGZHOGPDSA-N	342.608	6.485	0	30	EKAC	
CCOc1ccc(Nc2cc(-c3c(C)nc4ccccn34)cs2)cc1	669367203	GOUGPRMVPYPJAO-UHFFFAOYSA-N	349.459	5.514	0	30	EKAC	
Cc1ccc2c(c1)CCCN2C(=O)c1sc2ccccc2c1Cl	67249	TVYCWESFJFBFOD-UHFFFAOYSA-N	341.863	5.456	0	30	EKAC	
CC[C@]1(c2ccccc2)O[C@@H](/C=C/c2ccccc2)Nc2ccccc21	4305613	WXVNQPZBOYCWJA-HEFFAWAOSA-N	341.454	5.822	0	30	EKAC	
Nc1ccccc1S[C@@H](CC(=O)c1cccs1)c1cccs1	140163	DSMWCCVPNFDCIN-KRWDZBQOSA-N	345.514	5.498	0	30	EKAC	
COC(=O)[C@@]12C[C@@H]3C[C@H](C[C@]4(C)[C@H]5CC[C@H](C(C)C)C=C5CC[C@@H]14)[C@@H]32	604934843	VXTKSYLZIMXCSN-ORNLWMABSA-N	342.523	5.230	0	30	EKAC	
CC1(C)CC(C)(C)c2c1cc(C1CCCC1)c(O)c2C1CCCC1	33604966	AQAKSSZDOPQCQK-UHFFFAOYSA-N	326.524	6.666	0	30	EKAC	
CCNc1nc(-c2ccc(Cl)cc2)c(-c2ccc(C)cc2)s1	2142757	VIDLRWKUTAUWAU-UHFFFAOYSA-N	328.868	5.871	0	30	EKAC	
CCN(CC)C(=O)COc1ccc(C(C)(C)CC)cc1C(C)(C)CC	5459839	XPMOSENNLCJCAD-UHFFFAOYSA-N	347.543	5.309	0	30	EKAC	
CC(=O)CCC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	248290072	SBOCYPUKNYDTSX-DMLVRTFPSA-N	344.583	7.891	0	30	EKAC	
Cc1nc2c(-c3ccsc3)cnn2c(C)c1CC=Cc1ccccc1	2265279257	XDFOTSDYMPRRPM-UHFFFAOYSA-N	345.471	5.331	0	30	EKAC	
Cc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H]3C(C)(C)CCC[C@@]34CO[C@@H]2[C@@H]14	95884380	UGGAILYEBCSZIV-ZLJPILQHSA-N	342.479	5.146	0	30	EKAC	in-man
Cc1ccc(-c2csc(-c3ccc(-c4csnn4)cc3)n2)cc1	113873	IBCWDXPDKUWJAI-UHFFFAOYSA-N	335.457	5.304	0	30	EKAC	
CC[C@H](C)CC[C@H](C[C@H](C)[C@@H](CC[C@@H](C)CC)C(=O)O)C(=O)O	267329375	UFNOCRFONXFBKB-SMLCLMEVSA-N	328.493	5.067	0	30	EKAC	
CCOc1ccc(Cl)cc1[C@H](CN(C(C)C)C(C)C)[C@@H](C)CC	5599300	QCFXUDLFIPHQPV-QFBILLFUSA-N	339.951	5.987	0	30	EKAC	
Fc1ccc(-c2nc(-c3cc(Cl)c(Cl)s3)cs2)cc1	109736	LTSICQVHMBSZQV-UHFFFAOYSA-N	330.236	5.985	0	30	EKAC	
CCOC(=O)CCCCCCCCCCCCCCC(=O)OCC	15274016	AHIOKFKBLGHSSV-UHFFFAOYSA-N	342.520	5.574	0	30	EKAC	biogenic
Fc1cccc2c(OCCc3ccc(-c4ccccc4)cc3)ccnc12	5117435	MUAYCIPBNVYYSF-UHFFFAOYSA-N	343.401	5.662	0	30	EKAC	
CC[C@]1(c2ccccc2)O[C@H](/C=C/c2ccccc2)Nc2ccccc21	4305619	WXVNQPZBOYCWJA-BEZSILKHSA-N	341.454	5.822	0	30	EKAC	
CN(C)C=C1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc2C1=O	12861221	CZLNUOUWSSNILK-INIZCTEOSA-N	346.257	5.157	0	30	EKAC	
CC(C)(C)c1ccc(C(=O)OCc2ccc(C(F)(F)F)cc2)cc1	3119924	LKSBDPGHDXRVDL-UHFFFAOYSA-N	336.353	5.360	0	30	EKAC	
Fc1ccc2[nH]c3c(c2c1)CN(Cc1ccc(Cl)cc1Cl)CC3	20432291	HYMPXRHYYHYBST-UHFFFAOYSA-N	349.236	5.172	0	30	EKAC	
CCCc1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1	114135	STHCBXLUCYNRKV-UHFFFAOYSA-N	332.325	5.375	0	30	EKAC	
Cc1ccccc1[C@H](C)c1cccc(O)c1[C@@H](C)c1ccccc1C	33607343	LLJZRISLGKHATN-OALUTQOASA-N	330.471	6.313	0	30	EKAC	
Cc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)c2C)cc1	2159244	UFVWMWIVERGLLH-UHFFFAOYSA-N	335.450	6.699	0	30	EKAC	
FC(F)(F)c1ccc(SCc2c(Cl)cccc2Cl)nc1	2151494	RXQIHVBQZHXWDE-UHFFFAOYSA-N	338.181	5.700	0	30	EKAC	
c1ccc(C(OC2CCCCC2)(c2ccccc2)c2ccccc2)cc1	32264544	PYCBNJGIDTZQGR-UHFFFAOYSA-N	342.482	6.328	0	30	EKAC	
S=C(NC1CCCCCCCCCCC1)N[C@@H]1C[C@H]2C=C[C@H]1C2	100234650	PWSUGUCXRNRBFZ-JENIJYKNSA-N	334.573	5.088	0	30	EKAC	
CCCC[C@H](C)CCOc1ccc(C(=O)c2ccccc2)c(O)c1	5822005	DRGCHZYNFDICTL-INIZCTEOSA-N	326.436	5.218	0	30	EKAC	
CCCCCCCCC[C@@H](CCCCCCCC)NCCC(=O)O	137255575	RPUJWXPJLUFBGC-HXUWFJFHSA-N	341.580	6.311	0	30	EKAC	
CC(C)(C)c1ccc(N2C(=O)c3cc(Cl)c(Cl)cc3C2=O)cc1	105094	ZDRLPDOEHAODIW-UHFFFAOYSA-N	348.229	5.092	0	30	EKAC	
COc1ccc2[nH]c(-c3ccc(-c4ccccc4F)cc3)c(C)c2c1	111134	RZDZTACRWDLJMN-UHFFFAOYSA-N	331.390	5.958	0	30	EKAC	
C[C@H](CN(c1ccccc1)c1cccc2ccccc12)CC(C)(C)C	145801412	XTPSOULOCDXAGY-IBGZPJMESA-N	331.503	7.050	0	30	EKAC	
c1ccc(N2N=C3c4ccccc4CC[C@@H]3[C@H]2c2cccs2)cc1	4335026	SALOZEWWHKOTIL-RXVVDRJESA-N	330.456	5.276	0	30	EKAC	
ClC1=CC(Cl)(Cl)C(c2ccccc2)=CC1(Cl)Cl	2265362016	GDAYRCLPNWMSIR-UHFFFAOYSA-N	328.453	5.554	0	30	EKAC	
Fc1cccc2c(Oc3ccc(Cl)cc3)cc(C(F)(F)F)nc12	170998	YWCDMCPCLVSFKZ-UHFFFAOYSA-N	341.691	5.838	0	30	EKAC	
Fc1ccc2c(c1)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2	6094091	NKROJLANACJWGE-UHFFFAOYSA-N	339.964	6.337	0	30	EKAC	
Cc1cc(-c2ccc(Br)c(C)c2)ccc1Br	139475087	AZBAZUTXTOLIGT-UHFFFAOYSA-N	340.058	5.495	0	30	EKAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1c(Cl)cccc1Cl	4343254	SFTIRRHUYMDLOA-TYNCELHUSA-N	328.283	5.184	0	30	EKAC	
C(CCCCCO[C@H]1CCCCO1)CCCCO[C@H]1CCCCO1	32229977	PUNRUQMSVWYKJE-WOJBJXKFSA-N	342.520	5.194	0	30	EKAC	
O=C(Nc1ccncc1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1	146244	FRDJJGSXDLUKPF-UHFFFAOYSA-N	349.173	5.026	0	30	EKAC	in-vitro
COC(=O)CC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	141624581	RVVSXPVSDIVYIL-NJDAHSKKSA-N	340.592	7.015	0	30	EKAC	
CC(C)Cc1ccc(C=CC(=O)NCc2cccc3ccccc23)cc1	2265279603	DPLXRRNPJDDDRV-UHFFFAOYSA-N	343.470	5.368	0	30	EKAC	
CCCCCC[Si](CCCCCC)(CCCCCC)N=[N+]=[N-]	195773039	KVNHQFHBRSWGHA-UHFFFAOYSA-N	325.617	7.983	0	30	EKAC	
O=C1C(=Nc2cccc(Cl)c2)c2ccccc2N1c1ccccc1	254863549	USPOXDNSVVNQGP-UHFFFAOYSA-N	332.790	5.139	0	30	EKAC	
Cc1cc(C)c2cc(C(=O)NCc3cc(Cl)ccc3Cl)[nH]c2c1	114489	NOJYUIRPXFQESS-UHFFFAOYSA-N	347.245	5.022	0	30	EKAC	
COc1cccc(Nc2ncnc3cc(-c4ccccc4)sc23)c1	117048	HRTCWFLDSFMFMR-UHFFFAOYSA-N	333.416	5.111	0	30	EKAC	
O=C(Oc1ccc(F)cc1Cl)c1sc2ccccc2c1Cl	2161340	ITPCOTLCDRZTFM-UHFFFAOYSA-N	341.190	5.566	0	30	EKAC	
CC/C=C\C/C=C\C=C\[C@H](O)C/C=C\C/C=C\C/C=C\CCC(=O)O	35813461	SEVOKGDVLLIUMT-FXITVLLRSA-N	344.495	5.520	0	30	EKAC	in-vitro
CC/C=C\C/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)OC	44559690	HCMWNPDRQULADN-WMIGWDTMSA-N	330.468	5.068	0	30	EKAC	
Nc1ccccc1S[C@H](CC(=O)c1cccs1)c1cccs1	140167	DSMWCCVPNFDCIN-QGZVFWFLSA-N	345.514	5.498	0	30	EKAC	
O=C(Nc1ccc(F)cc1F)c1ccc(-c2ccc(Cl)cc2)s1	171676	BDKRPDHVDMCLSW-UHFFFAOYSA-N	349.789	5.599	0	30	EKAC	
Cc1c(C(=S)Nc2ccc(C(C)C)cc2)sc2ccccc12	172473	JLCGORFBXMVAQU-UHFFFAOYSA-N	325.502	6.121	0	30	EKAC	
Clc1ccc(C2(c3noc(-c4cccs4)n3)CC2)c(Cl)c1	109609	JUIOCCWKTCXSIV-UHFFFAOYSA-N	337.231	5.185	0	30	EKAC	
CCN(N=Cc1ccc2c(c1)c1ccccc1n2CC)c1ccccc1	257048152	IPCPWEQNRXADBE-UHFFFAOYSA-N	341.458	5.675	0	30	EKAC	
CC(C)CCCCCCCCCCOC(=O)C[C@@H](C)CC(C)(C)C	5758132	WAYINTBTZWQNSN-HXUWFJFHSA-N	340.592	7.159	0	30	EKAC	
CC(C)(C)c1cc(Nc2ccccc2C(=O)O)c(O)c(C(C)(C)C)c1	82048485	DHSPFFXLOYVPLD-UHFFFAOYSA-N	341.451	5.429	0	30	EKAC	
CCCCCCCCCCCCCCCCSCCC(=O)O	59847486	UZRGHARRXDESET-UHFFFAOYSA-N	330.578	6.676	0	30	EKAC	
O=C(O)c1cccc2cccc(Sc3cccc4ccccc34)c12	2144098	KFCJOJNCSAWBGD-UHFFFAOYSA-N	330.408	5.842	0	30	EKAC	
CCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	12504028	WKYDOCGICAMTKE-NBIQJRODSA-N	327.512	5.654	0	30	EKAC	in-vivo
CON=C(CSc1cccc(Cl)c1)c1ccc(Cl)cc1	254492980	PMXOGNLLYJVTHJ-UHFFFAOYSA-N	326.248	5.136	0	30	EKAC	
Fc1cccc(Cl)c1CSc1nc2cc(Cl)ccc2s1	4323875	CLVWYRWFRYYWFL-UHFFFAOYSA-N	344.263	6.035	0	30	EKAC	
CC/C=C\CCCCCCCCCCCCCCCCCC(=O)O	33822166	ZGJQAPUAARZOCF-ARJAWSKDSA-N	338.576	7.669	0	30	EKAC	
C(CCCCCO[C@@H]1CCCCO1)CCCCO[C@@H]1CCCCO1	32229973	PUNRUQMSVWYKJE-PMACEKPBSA-N	342.520	5.194	0	30	EKAC	
Clc1cc(-c2ccccc2)cc(-c2cccnc2-c2ccccc2)c1	2048484307	MDBAQDXTVMKIKO-UHFFFAOYSA-N	341.841	6.736	0	30	EKAC	
c1csc(-c2cc(-c3cccs3)nc(-c3cccs3)c2)c1	140170	XJQXSNVZHWJUIV-UHFFFAOYSA-N	325.483	6.267	0	30	EKAC	
O=C(Oc1c(Cl)cccc1Cl)c1ccc(Cl)c(Cl)c1	73154	IHVAOZUHUXWOSC-UHFFFAOYSA-N	336.001	5.519	0	30	EKAC	
Cc1ccc(Oc2ncc(Cl)cc2C(F)(F)F)c2c1CCC2	132570	MFKQAEWVYVPJMA-UHFFFAOYSA-N	327.733	5.343	0	30	EKAC	
CC[C@H]1CC[C@@H](C)N(C(=S)Nc2ccc(Cl)c(Cl)c2)C1	73095	WAVZBASNVSDGEM-MNOVXSKESA-N	331.312	5.201	0	30	EKAC	
Cc1cc(-c2csc(=N)n2-c2ccc(Cl)cc2)ccc1Cl	150681	WWICDNHPMVBSRN-UHFFFAOYSA-N	335.259	5.300	0	30	EKAC	
O=C(NCc1c(Cl)cccc1Oc1ccccc1)c1cccs1	142810	BOVTYALQYXMFKO-UHFFFAOYSA-N	343.835	5.124	0	30	EKAC	
O=C(O)[C@@H](Cc1ccccc1)c1cc(/N=N/c2ccccc2)ccc1O	6096540	SIGDMTONTNUMJG-CWJYSFMFSA-N	346.386	5.219	0	30	EKAC	
CC(C)C[C@H](C)C[C@@H](C)C[C@@H](C)c1ccccc1S(=O)(=O)O	33506026	RGAKRGIRMXFGMG-ARFHVFGLSA-N	326.502	5.135	0	30	EKAC	
CCCCCC[C@@H](O)C/C=C\CCCCCCCCCC(=O)O	13513310	OONXYOAWMIVMCI-KWRJMZDGSA-N	326.521	5.860	0	30	EKAC	in-vitro
CCCCCOC(=O)[C@@H](C)Oc1cc(Cl)c(Cl)cc1Cl	33607684	SZBKTVIRGPPGAJ-SECBINFHSA-N	339.646	5.148	0	30	EKAC	
Cc1sc2ccccc2c(=O)c1Cc1ccc(Cl)c(Cl)c1	2143913	BOCLMRCJYIGAKZ-UHFFFAOYSA-N	335.255	5.468	0	30	EKAC	
CC(C)C[C@H](C)C[C@H](C)C[C@@H](C)c1ccccc1S(=O)(=O)O	33506028	RGAKRGIRMXFGMG-HRCADAONSA-N	326.502	5.135	0	30	EKAC	
Cc1cccc2sc3nc(-c4ccc(Br)cc4)cn3c12	40964465	IXRFMZZVMBTWSA-UHFFFAOYSA-N	343.249	5.287	0	30	EKAC	
Cc1cc(Cl)ccc1OCCCC(=O)OCCCCCC(C)C	38656310	QDZXSTNBYDQIKQ-UHFFFAOYSA-N	340.891	5.567	0	30	EKAC	
O=C(Oc1ccccc1)c1cc(-c2ccccc2)c(C(F)(F)F)s1	2154379	BCBBRFKVPSQLTD-UHFFFAOYSA-N	348.345	5.653	0	30	EKAC	
FC(F)(F)c1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1	4390722	SUUGMUJFSFANHZ-UHFFFAOYSA-N	339.769	6.149	0	30	EKAC	
CCCCC[C@H](O)/C=C/C=C/C=C/C=C/[C@@H]1C[C@@H]1CCCC(=O)O	96341704	HTCSKVNUTLDPJF-NBKVXUCRSA-N	332.484	5.043	0	30	EKAC	
Cc1ccc(SCC(=O)c2sc3ccc(Cl)cc3c2C)cc1	172372	ZDLZQSIQEPUORM-UHFFFAOYSA-N	346.904	6.147	0	30	EKAC	
S=C(Nc1ccccc1)Nc1ccc([C@@H]2CC2(Cl)Cl)cc1	76427	KULRAUSMBNGXMZ-AWEZNQCLSA-N	337.275	5.157	0	30	EKAC	
Fc1ccc(-c2nc(-c3cccc(C(F)(F)F)c3)no2)c(Cl)c1	114057	GJEPUYXQKWQJRZ-UHFFFAOYSA-N	342.679	5.215	0	30	EKAC	
CO[C@H](C[C@H](C)CCCC(C)(C)O)OCC[C@@H](C)CCC=C(C)C	238790501	GKWDNHWDEWUFBB-ZCNNSNEGSA-N	342.564	5.716	0	30	EKAC	
CC(C)COCc1ccccc1NCc1ccc(OCC(C)C)cc1	536553468	NUIHPYBPYFYITG-UHFFFAOYSA-N	341.495	5.506	0	30	EKAC	biogenic
O=C(O)c1ccc2c(cc3ccc4cccc5ccc2c3c45)c1C(=O)O	2032088	AZMKWVGMUFVPQI-UHFFFAOYSA-N	340.334	5.134	0	30	EKAC	
CCCCCC[C@]1(C)CC[C@@H]2[C@](C)(CC[C@H]3C(C)(C)CCC[C@]32C)O1	140082376	OCSRPZNLRSAYKC-TUUUKBQOSA-N	348.615	7.527	0	30	EKAC	
Cc1ccc2c(C(=O)O)cc(-c3ccc(Cl)cc3Cl)nc2c1	160926	HJYHNGAXPIUUBZ-UHFFFAOYSA-N	332.186	5.215	0	30	EKAC	
Cc1c(-c2csc(-c3ccc(Cl)cc3)n2)sc2ccccc12	2148124	IAIQRCFTMZVKLE-UHFFFAOYSA-N	341.888	6.654	0	30	EKAC	
Clc1ccc(-c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1	4390716	HZYMOYHAYHLCKX-UHFFFAOYSA-N	340.662	6.437	0	30	EKAC	
CC(=O)[C@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H](C)C4=C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@]12C	38894375	ATEJLEVEJWUXMA-NDWHIUHESA-N	344.539	5.007	0	30	EKAC	
COC(=O)[C@@]12C[C@@H]3C[C@H](C[C@]4(C)[C@H]5CC[C@@H](C(C)C)C=C5CC[C@H]41)[C@H]32	604934845	VXTKSYLZIMXCSN-YETJNKAJSA-N	342.523	5.230	0	30	EKAC	
O=C(Oc1ccc(C2SCCS2)cc1)c1ccc(Cl)cc1	115635	FMUXDWKVAHDWJS-UHFFFAOYSA-N	336.865	5.038	0	30	EKAC	
CC(C)(C)OC(=O)N1CCC(Cc2ccc(Cl)c(Cl)c2)CC1	142127307	MLACLWKYFQXNKI-UHFFFAOYSA-N	344.282	5.183	0	30	EKAC	
CN(C(=O)C1CCCCC1)c1nc(-c2ccc(Cl)s2)cs1	117953	TZELTXXZAPWYMP-UHFFFAOYSA-N	340.901	5.068	0	30	EKAC	
COc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)cs2)cc1	4365343	DMZYOVGWPVCWAR-UHFFFAOYSA-N	343.451	6.153	0	30	EKAC	
COc1cccc(C2SCc3cc(C)c(C)cc3CS2)c1O	67888	JDALJVHZWXZSOW-UHFFFAOYSA-N	332.490	5.196	0	30	EKAC	
C(=C/C(n1ccc2ccccc21)n1ccc2ccccc21)\c1ccccc1	141912694	HAUAQFOFKQFXIJ-CCEZHUSRSA-N	348.449	6.356	0	30	EKAC	
Cc1csc(=Nc2cc(C(F)(F)F)ccc2Cl)n1C(C)(C)C	334157454	YTGVUABPCKZYQI-UHFFFAOYSA-N	348.821	5.518	0	30	EKAC	
Cc1c(C(F)(F)F)n(C(=O)c2ccc(Cl)cc2)c2ccccc12	21981621	FMSQINMBKNKLOU-UHFFFAOYSA-N	337.728	5.310	0	30	EKAC	
CCOC(=O)CCCCCCCCCCCCCC(=O)OCC	96336580	MRSSCDYVDDPQFC-UHFFFAOYSA-N	328.493	5.184	0	30	EKAC	
Cc1sc(-c2ccc(-c3csnn3)cc2)nc1-c1ccccc1	157144	GIOSLRBPIPNWPT-UHFFFAOYSA-N	335.457	5.304	0	30	EKAC	
CC(C)Cc1ccc([C@H](C)c2nc(-c3ccc(Cl)cc3)no2)cc1	4390571	FFEYNPIKLBSVAF-AWEZNQCLSA-N	340.854	5.740	0	30	EKAC	
C[C@H]1c2ccccc2[C@H](CCCN(C)C)c2cc(C(F)(F)F)ccc21	320	JTAJFHGSVCEPKC-LIRRHRJNSA-N	347.424	5.644	0	30	EKAC	in-man
Cc1csc(NC(=O)Nc2ccc(C(F)(F)F)cc2)c1Cl	82048	KJSQZIOZCOFADT-UHFFFAOYSA-N	334.750	5.373	0	30	EKAC	
O=C(Nc1ccc(Cl)c(Cl)c1Cl)c1ccccc1Cl	140362	QZPWTWHRTBJPRO-UHFFFAOYSA-N	335.017	5.553	0	30	EKAC	
Cc1ccc(C(=O)Oc2ccc(C=CC(=O)c3ccccc3)cc2)cc1	4118211	NKZWWLYMFCSYQB-UHFFFAOYSA-N	342.394	5.110	0	30	EKAC	
CCC[C@H]1CC[C@H]([C@@H]2CC=C(c3cc(F)c(F)c(F)c3)CC2)CC1	263589646	OMTDXPFPYPQYMA-BZUAXINKSA-N	336.441	6.894	0	30	EKAC	
CCC1=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@H]3CC[C@]4(C)O)[C@]2(C)CCC1=O	39337346	OVEPXIPPAPYZOU-UHNHAYRVSA-N	330.512	5.050	0	30	EKAC	
CSc1nn(-c2ccccc2)cc1-c1nc(-c2ccccc2)cs1	170217	PPULGEZXKVDKSX-UHFFFAOYSA-N	349.484	5.385	0	30	EKAC	
Cc1ccc(S[C@H](C)C(=O)Nc2ccc(C(C)(C)C)cc2)cc1	129094	UOCZIQTWMOFGIV-OAHLLOKOSA-N	327.493	5.412	0	30	EKAC	
Oc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1Cl	2598140	CGAILIYIKMFHPA-UHFFFAOYSA-N	342.436	6.326	0	30	EKAC	biogenic,in-vitro
CC1(C)C=Cc2cc(-c3noc(-c4ccc(Cl)cc4)n3)ccc2O1	168849	CXMFFJBKZJKHDQ-UHFFFAOYSA-N	338.794	5.241	0	30	EKAC	
C=C(OC)[Sn](CCCC)(CCCC)CCCC	196405257	DJXVREQLLGUBLO-UHFFFAOYSA-N	347.131	5.535	0	30	EKAC	
Fc1ccc(-c2csc(COc3ccccc3Cl)n2)cc1F	113941	IKAMHAYSFZGRHC-UHFFFAOYSA-N	337.778	5.321	0	30	EKAC	
CCCC[C@@](CC)(C(=O)O)[Si](C)(C)[C@@](CC)(CCCC)C(=O)O	195811997	GXYALPPHQAMUSU-ROUUACIJSA-N	344.568	5.545	0	30	EKAC	
O=C(C[C@H](CC(=O)c1cccs1)c1ccccc1)c1ccccc1	100509	QRMXKLRXIFZEEF-GOSISDBHSA-N	334.440	5.378	0	30	EKAC	
CCCC[C@](C)(CO)CCCCCCCC[C@@](C)(CO)CCCC	33886526	TZRAEZFPNBGDOB-VXKWHMMOSA-N	342.608	6.485	0	30	EKAC	
Fc1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1F	4390730	FQKIUFDEQPPYFL-UHFFFAOYSA-N	341.304	5.774	0	30	EKAC	
Brc1ccccc1C=C(c1ccccc1)c1ccccc1	114975501	USPFRABACBOMJN-UHFFFAOYSA-N	335.244	6.038	0	30	EKAC	
CC[C@H](C)C[C@H](CC)Nc1ccc(N[C@H](CC)C[C@H](C)CC)cc1	5114952	JUHXTONDLXIGGK-FGYAAKKASA-N	332.576	6.940	0	30	EKAC	
CCCCCCCCC[C@@H](CCCCCCCC(=O)O)C(=O)O	100300552	WDHJMKYIJWJQLY-KRWDZBQOSA-N	328.493	5.643	0	30	EKAC	
FC(F)(F)c1ccc(-c2nc(-c3ccccc3)cs2)c(Cl)c1	3126868	RSUBNPYZZKURFU-UHFFFAOYSA-N	339.769	6.149	0	30	EKAC	
O=C(NCc1ccc(-c2cccs2)s1)c1ccc(Cl)cc1	108374	QSSCZVHBPMKJDM-UHFFFAOYSA-N	333.865	5.060	0	30	EKAC	
Cc1ccc2nc(Nc3ccc(Oc4ccccc4)cc3)oc(=O)c2c1	21993058	WHEKXHXYMRSBOW-UHFFFAOYSA-N	344.370	5.032	0	30	EKAC	
O=C(Nc1ccc(F)cc1)c1cc(-c2ccccc2)oc1C(F)(F)F	119852	JMLRXABSAMQDIQ-UHFFFAOYSA-N	349.283	5.357	0	30	EKAC	
O=C(c1ccc(Oc2cc(Cl)cc(Cl)c2)o1)N1CCCCC1	155468	WJVUYDKCBYMWPI-UHFFFAOYSA-N	340.206	5.005	0	30	EKAC	
Cc1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C[C@H]32)cc1	1037057	KTCIGXWPPXJRKO-XXBNENTESA-N	341.479	6.135	0	30	EKAC	
CCCC[C@H](CC)COC(=O)[C@@H](C)Oc1ccc(Cl)c(Cl)c1	1535644145	AWGJAZZOJDFOME-OLZOCXBDSA-N	347.282	5.520	0	30	EKAC	
c1ccc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)cc1	984725	LLPNQAWLVLRWHP-AUSIDOKSSA-N	341.479	6.217	0	30	EKAC	
Cc1ccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)c2C)cc1	2159240	SQRRYBRHBPCTEZ-UHFFFAOYSA-N	335.450	6.699	0	30	EKAC	
Fc1ccc([C@@H]2Sc3ccccc3N=C3c4ccccc4C[C@@H]32)cc1	4343899	VYWPAGOMPDXGNG-AVRDEDQJSA-N	345.442	5.966	0	30	EKAC	
CCCC[C@@](CC)(C(=O)O)[Si](C)(C)[C@](CC)(CCCC)C(=O)O	195811998	GXYALPPHQAMUSU-HDICACEKSA-N	344.568	5.545	0	30	EKAC	
O=C(Nc1cccc(Cl)c1)[C@H]1CCCC1=Nc1cccc(Cl)c1	263592569	AGXFOJPZNKUIGM-INIZCTEOSA-N	347.245	5.505	0	30	EKAC	
CC(C)(C)c1ccc(NC(=O)Nc2sccc2-n2cccc2)cc1	148035	RHVPKSRMPNDDTI-UHFFFAOYSA-N	339.464	5.480	0	30	EKAC	
Cc1ccc(OB(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1	195816445	ROEKPHSQKWBJKS-UHFFFAOYSA-N	332.208	5.134	0	30	EKAC	
CC[C@H](C)[C@H](C)CCOc1ccc(C(=O)c2ccccc2)c(O)c1	5925374	VJDDEOYUJPSXDO-JKSUJKDBSA-N	326.436	5.074	0	30	EKAC	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)c1c(Cl)cccc1Cl	4343250	SFTIRRHUYMDLOA-LALPHHSUSA-N	328.283	5.184	0	30	EKAC	
CC(C)(C)C(=O)OCc1nc(-c2ccc(Cl)c(Cl)c2)cs1	114033	QGHWHKMNMQPEOS-UHFFFAOYSA-N	344.263	5.206	0	30	EKAC	
CO[C@H](C[C@@H](C)CCCC(C)(C)O)OCC[C@@H](C)CCC=C(C)C	33637780	GKWDNHWDEWUFBB-UFYCRDLUSA-N	342.564	5.716	0	30	EKAC	
CSc1cccc(-n2c(-c3ccc(Cl)cc3)csc2=N)c1	4306910	KHDYLCGTUMCTGT-UHFFFAOYSA-N	332.881	5.061	0	30	EKAC	
CN(C)C(=S)Nc1ccccc1Oc1ccc(Cl)cc1Cl	100274	VUWNNDRLSUFYQM-UHFFFAOYSA-N	341.263	5.044	0	30	EKAC	
CC[C@@H]1CC[C@@H](C)N(C(=S)Nc2ccc(Cl)c(Cl)c2)C1	73096	WAVZBASNVSDGEM-GHMZBOCLSA-N	331.312	5.201	0	30	EKAC	
FC(F)(F)c1cc(-c2cn3ccccc3n2)cc(C(F)(F)F)c1	73996	LAFWDMIMXYGLBN-UHFFFAOYSA-N	330.231	5.039	0	30	EKAC	
C/C=C/CSc1cc(NC(=O)c2ccsc2C)ccc1Cl	5833314	WPFRGTZJHKGPPT-ONEGZZNKSA-N	337.897	5.630	0	30	EKAC	
Cc1ccc(C(=O)[C@H](C)Sc2ccc(Cl)cc2)cc1Cl	3119968	RRQNJAUGEFZFGH-NSHDSACASA-N	325.260	5.665	0	30	EKAC	
C[C@H]1C[C@]12c1c3c(c4c(c1[C@]2(C)Oc1ccccc1)C[C@H]4C)C[C@H]3C	267326000	GJJHIIHEYAMWQO-BTLOAYJOSA-N	330.471	5.591	0	30	EKAC	
O=C(Nc1cc(Cl)cc(Cl)c1)c1csc(-c2ccccc2)n1	121757	CWCKQEMJHQADSV-UHFFFAOYSA-N	349.242	5.369	0	30	EKAC	
CC(C)(C)C1=Cc2cccc3c2[C@]12C=CC1=CCCC(=C12)OPO3	585139008	RVTDCFOSJRQYMD-OAQYLSRUSA-N	336.371	5.829	0	30	EKAC	
O=C(Nc1ccccc1-n1cccc1)c1ccc(Cl)c(Cl)c1	117712	VMZGYVBXRXJAAF-UHFFFAOYSA-N	331.202	5.036	0	30	EKAC	
O=C(Oc1ccc(F)cc1)/C(=C\c1cccs1)c1ccsc1	108075	INZKHQNHJVHWKM-YBEGLDIGSA-N	330.405	5.095	0	30	EKAC	
CSc1cc(Cl)c(-c2cc(Cl)ccc2Cl)cc1Cl	6019852	LUZWJARHZJMSDU-UHFFFAOYSA-N	338.086	6.689	0	30	EKAC	
O=C(OCc1sccc1Oc1ccccc1)c1ccc(Cl)cc1	170423	ZYNUMSRESBPFAR-UHFFFAOYSA-N	344.819	5.551	0	30	EKAC	
CCSC1=NC(C=Cc2c(Cl)cccc2Cl)=CC(C)(C)N1	2265276409	MTLCTSSFMBERGL-UHFFFAOYSA-N	341.307	5.381	0	30	EKAC	
O=C(C=Cc1ccc2c(c1)OCO2)Nc1ccc(C2CCCCC2)cc1	2265279636	KTYRJNIASIXYFM-UHFFFAOYSA-N	349.430	5.115	0	30	EKAC	
CC/C=C\C/C=C\C=C\[C@@H](O)C/C=C\C/C=C\C/C=C\CCC(=O)O	35813463	SEVOKGDVLLIUMT-ZNNDKXMZSA-N	344.495	5.520	0	30	EKAC	in-vitro
Cc1cc(OCc2c(F)cccc2Cl)cc2c1C(=O)CC(C)(C)O2	83230	PHXNADPLEOLNIR-UHFFFAOYSA-N	348.801	5.110	0	30	EKAC	
Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccc(CC(C)C)cc1	4324439	KPIXBBRUFPZZOC-UHFFFAOYSA-N	341.907	6.637	0	30	EKAC	
O=C(Nc1ccc(Cl)cc1)Nc1csc(-c2cccs2)n1	4394453	TWAZLFITNQUQBM-UHFFFAOYSA-N	335.841	5.169	0	30	EKAC	
O=C(Sc1ccc(Cl)cc1)c1ccc(-c2cccs2)s1	2154246	RZADARDVGLUUOF-UHFFFAOYSA-N	336.890	6.063	0	30	EKAC	
Cc1cccc2sc3nc(-c4ccc(Cl)cc4Cl)cn3c12	40964491	RESBFOHTCPZSFT-UHFFFAOYSA-N	333.243	5.831	0	30	EKAC	
CCCCS[Sn](CCC)(CCC)CCC	195777712	VZGDUYNWTLGCPK-UHFFFAOYSA-M	337.161	5.695	0	30	EKAC	
CSc1sc(C(=O)Nc2ccc(Cl)cc2)c2c1C=CCC2	125526	NMVKCCBWPAIQNB-UHFFFAOYSA-N	335.881	5.335	0	30	EKAC	
O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)Cc1cccs1	76973	HSQDPUGRUOVIEI-UHFFFAOYSA-N	341.863	5.244	0	30	EKAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)c1c(Cl)cccc1Cl	13465747	SFTIRRHUYMDLOA-XUJVJEKNSA-N	328.283	5.184	0	30	EKAC	
CC(C)(CC(=O)Nc1ccc(F)cc1)Sc1ccc(Cl)cc1	156566	LSDPMUFBHCLOKR-UHFFFAOYSA-N	337.847	5.379	0	30	EKAC	
C[C@@H]1C[C@@H](NC(=O)[C@H](c2ccccc2)C2CCCC2)CC(C)(C)C1	13463821	ABSSQTMYTFIBHO-NSISKUIASA-N	327.512	5.291	0	30	EKAC	
C=C1OC(=O)/C(=C/CCCCC/C=C\CCCCCCCC)[C@@H]1O	85836675	RWMHGSZPUZTJHR-SLLHYHSCSA-N	334.500	5.602	0	30	EKAC	
CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)O	100110861	BKMAEERFCKIKJR-UHFFFAOYSA-N	348.483	5.853	0	30	EKAC	in-vitro
O=C(C=Cc1ccc(-c2ccccc2)cc1)NCc1ccc(Cl)cc1	2265279612	GNRVPDUWXDJVNJ-UHFFFAOYSA-N	347.845	5.337	0	30	EKAC	
O=C(Oc1ccc(Cl)cc1Cl)c1c(Cl)cccc1Cl	3170146	AVBLWFBYHBYGJS-UHFFFAOYSA-N	336.001	5.519	0	30	EKAC	
Cn1nc(-c2ccccc2)c(C=Nc2ccc(Cl)cc2)c1Cl	254478809	HZOJSEHOLZIOQU-UHFFFAOYSA-N	330.218	5.145	0	30	EKAC	
Clc1ccccc1CSc1nnc(C=Cc2ccccc2)o1	2265279067	NIDSYCJILKJDNL-UHFFFAOYSA-N	328.824	5.186	0	30	EKAC	
CSc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2	483	AQMNNXSLDLIGII-CQSZACIVSA-N	344.549	5.209	0	30	EKAC	in-man
CC(C)CCCCCCCCCc1ccc(S(=O)(=O)O)cc1	5758161	NLIZZNXFRGDAMS-UHFFFAOYSA-N	326.502	5.253	0	30	EKAC	
O=C(Nc1cccc(Cl)c1)[C@@H]1CCCC1=Nc1cccc(Cl)c1	263592570	AGXFOJPZNKUIGM-MRXNPFEDSA-N	347.245	5.505	0	30	EKAC	
Cc1cc(C)c(COc2ccc3c(c2C)OC(C)(C)CC3=O)c(C)c1	83278	AGFVOFNWAPTQAI-UHFFFAOYSA-N	338.447	5.243	0	30	EKAC	
CCCC[C@@H](CC)COC(=O)[C@@H](C)Oc1c(Cl)cccc1Cl	1535644368	GDOPTAFJSBSFEB-CHWSQXEVSA-N	347.282	5.520	0	30	EKAC	
CCCC[C@](C)(CO)CCCCCCCC[C@](C)(CO)CCCC	33886524	TZRAEZFPNBGDOB-SZPZYZBQSA-N	342.608	6.485	0	30	EKAC	
O=C(c1ccc2cc(Br)ccc2c1)c1ccccc1Cl	2572626	LOIASCAKZDZPDH-UHFFFAOYSA-N	345.623	5.487	0	30	EKAC	
CN(C)c1cc2ccccc2c(-c2cccc3ccccc23)c1N(C)C	2265332633	MBMHOOLVXIZOCB-UHFFFAOYSA-N	340.470	5.792	0	30	EKAC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccccc1	140756	MZZYJWVIQWSIRU-UHFFFAOYSA-N	348.185	5.176	0	30	EKAC	
Cc1ccc([C@@H]2CC(c3ccccc3)=Nc3ccccc3S2)cc1	984735	BDUFIUKJOJCAHE-QFIPXVFZSA-N	329.468	6.353	0	30	EKAC	
Cc1cccc2sc3nc(-c4cccc(Br)c4)cn3c12	40964497	RMMFMOIIHVYPHQ-UHFFFAOYSA-N	343.249	5.287	0	30	EKAC	
CCC(C)(C)c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1	33609497	RYHCBSRDOLORRF-UHFFFAOYSA-N	330.475	6.861	0	30	EKAC	
CN1N=C2c3ccccc3CCC[C@@H]2[C@H]1c1ccc(C(C)(C)C)cc1	4389038	QGUIJSNABLQAAA-RBBKRZOGSA-N	332.491	5.327	0	30	EKAC	
Clc1c(Cl)c(Cl)c(Oc2ccccc2)c(Cl)c1Cl	5934047	JDWOFUWJURZFFF-UHFFFAOYSA-N	342.436	6.746	0	30	EKAC	
CC/C=C\C/C=C\C[C@@H](O)/C=C/C=C\C/C=C\C/C=C\CCC(=O)O	14449061	ZNEBXONKCYFJAF-MBRSJONVSA-N	344.495	5.520	0	30	EKAC	in-vitro
CC[C@H](C)C[C@H](CC)Nc1ccc(N[C@H](CC)C[C@@H](C)CC)cc1	5115053	JUHXTONDLXIGGK-LWYYNNOASA-N	332.576	6.940	0	30	EKAC	
Cc1ccc(-c2nc(NC(=O)c3cccs3)sc2C)cc1Cl	119245	DRUXQZDYVNURSE-UHFFFAOYSA-N	348.880	5.394	0	30	EKAC	
ON=C(c1cc2cc3ccccc3nc2s1)c1ccccc1Cl	254482124	HKZXMYUDCCOVGS-UHFFFAOYSA-N	338.819	5.330	0	30	EKAC	
c1csc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@H]32)c1	105080	PQDKRXIRLBKQHZ-IERDGZPVSA-N	347.508	6.278	0	30	EKAC	
Cn1c(-c2c(Cl)cc(O)cc2Cl)cc2c(Cl)cc(O)cc21	2021745	JIZOOVJBLLJTPW-UHFFFAOYSA-N	342.609	5.217	0	30	EKAC	
Cc1c(Br)sc(Br)c1-c1ccccc1	133455	MWTLUBHBVXUJMU-UHFFFAOYSA-N	332.060	5.249	0	30	EKAC	
CC(C)Sc1c(Cl)cccc1NC(=O)c1ccc(Cl)cc1	171265	OATRZISTLGFMFI-UHFFFAOYSA-N	340.275	5.746	0	30	EKAC	
Clc1ccc(CSc2nc3cc(Cl)ccc3s2)cc1	4323878	GNNVCVTYJKRVJA-UHFFFAOYSA-N	326.273	5.895	0	30	EKAC	
Cc1ccc(NC(=S)N2CCc3sccc3[C@@H]2C)cc1Cl	106601	PGICNRVXSNMSTO-NSHDSACASA-N	336.913	5.026	0	30	EKAC	
CCC[C@H]1CC[C@H]([C@H]2CC=C(c3cc(F)c(F)c(F)c3)CC2)CC1	263589647	OMTDXPFPYPQYMA-JYJNAYRXSA-N	336.441	6.894	0	30	EKAC	
O=C(Nc1csc(-c2cccs2)n1)Nc1ccccc1Cl	120792	SMGZRXIWMRKXDZ-UHFFFAOYSA-N	335.841	5.169	0	30	EKAC	
CC[C@@H](C)[C@H](C)CCOc1ccc(C(=O)c2ccccc2)c(O)c1	5922668	VJDDEOYUJPSXDO-HZPDHXFCSA-N	326.436	5.074	0	30	EKAC	
Cl/C=C(\Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	95670482	WOYBAAGBIXHIGK-UPHRSURJSA-N	345.267	6.730	0	30	EKAC	
Oc1ccc([C@@H]2CC(c3ccccc3O)=Nc3ccccc3S2)cc1	85078	HYERRBRKDRGAKZ-NRFANRHFSA-N	347.439	5.456	0	30	EKAC	
CC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccc(C)cc1	117131	GHZFLHIQALAQBG-UHFFFAOYSA-N	335.428	5.178	0	30	EKAC	
Clc1cccc(Oc2nc3c(Cl)cccc3s2)c1Cl	33608139	KIXCOZQZWVZDBV-UHFFFAOYSA-N	330.623	6.049	0	30	EKAC	
c1ccc(Nc2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1	90751758	RTVGVLGMPQMGNB-UHFFFAOYSA-N	334.422	6.527	0	30	EKAC	
c1csc([C@H]2Sc3ccccc3N=C3c4ccccc4CC[C@@H]32)c1	4389076	PQDKRXIRLBKQHZ-KKSFZXQISA-N	347.508	6.278	0	30	EKAC	
CC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3CC(C)=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	78242633	DRPLHESJRFWVSU-RQKNUZMPSA-N	344.539	5.151	0	30	EKAC	
CCCCC[C@]1(c2ccc(O)cc2)CC[C@H](C2CCCCC2)CC1	2265362090	FONYFPONIQHZKX-JKIUYZKVSA-N	328.540	6.981	0	30	EKAC	
CCOc1ccc(Cl)cc1[C@H](CN(C(C)C)C(C)C)[C@H](C)CC	5599034	QCFXUDLFIPHQPV-VQIMIIECSA-N	339.951	5.987	0	30	EKAC	
Cc1c2ccccc2c(C)c2c1ccc1c(Br)cccc12	90375864	XCWVLBWRKAMPRE-UHFFFAOYSA-N	335.244	6.526	0	30	EKAC	
O=C(Nc1ccc(Oc2cccc3cccnc23)cc1)c1cccs1	112849	NSBOXGGQVZNXML-UHFFFAOYSA-N	346.411	5.341	0	30	EKAC	
C=C(c1ccc(Cl)cc1)S(=O)(=O)C(=C)c1ccc(Cl)cc1	604934851	HNQWQWHFZCHTSS-UHFFFAOYSA-N	339.243	5.050	0	30	EKAC	
CC(C)c1ccc([C@@H]2CN=N[C@]23CSc2ccccc2C3=O)cc1	4343135	MXAHTAXKGGSTFT-FXAWDEMLSA-N	336.460	5.087	0	30	EKAC	
CCc1ccc(N=Cc2cc(C)n(-c3ccc(Cl)cc3)c2C)cc1	254293656	RWOZOZVJEXWPLZ-UHFFFAOYSA-N	336.866	6.061	0	30	EKAC	
FC(F)(F)c1cc(-c2cccs2)n(-c2ccc(Cl)cc2)n1	152637	ZKISABFLRLQXGI-UHFFFAOYSA-N	328.746	5.273	0	30	EKAC	
CC(C)(C)c1ccc(C(=O)Sc2ccc(C(F)(F)F)cn2)cc1	2151406	WDJVLQUUOAQJNI-UHFFFAOYSA-N	339.382	5.330	0	30	EKAC	
Cc1c(-c2csc(-c3ccccc3)n2)sc2ccc(Cl)cc12	2148114	VMWYYIQMGQGJHN-UHFFFAOYSA-N	341.888	6.654	0	30	EKAC	
Clc1cccc(-c2c(Cl)cc(Cl)c(Cl)c2Cl)c1	2568307	XGQBSVVYMVILEL-UHFFFAOYSA-N	326.437	6.621	0	30	EKAC	biogenic
CC[C@H](C)C[C@H](CC)Nc1ccc(N[C@@H](CC)C[C@@H](C)CC)cc1	5115056	JUHXTONDLXIGGK-MUGJNUQGSA-N	332.576	6.940	0	30	EKAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1N(Cc1ccccc1)C(=O)c1ccccc1	13465843	DJQHSGXNDXYBBS-OIBXWCBGSA-N	349.518	5.790	0	30	EKAC	
CON=C(CSCc1cccc(Cl)c1)c1ccc(Cl)cc1	254396318	QBLJFMMRNJLOOO-UHFFFAOYSA-N	340.275	5.277	0	30	EKAC	
Cc1nc(-c2ccccc2)nc2sc(C(=O)c3ccccc3)c(C)c12	1031964	XVYQLEURHVYJRV-UHFFFAOYSA-N	344.439	5.206	0	30	EKAC	
Clc1cccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1	2568306	BQENMISTWGTJIJ-UHFFFAOYSA-N	326.437	6.621	0	30	EKAC	biogenic,in-vitro
Clc1ccccc1[C@@H](c1ccc(-c2ccccc2)cc1)n1ccnc1	4213681	DALSNPRWUFOYDT-JOCHJYFZSA-N	344.845	5.841	0	30	EKAC	in-man
CC(C)c1ccc([C@H]2CN=N[C@@]23CSc2ccccc2C3=O)cc1	4343133	MXAHTAXKGGSTFT-XLIONFOSSA-N	336.460	5.087	0	30	EKAC	
CC(C)CCCCCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1Cl	34742439	OAKNYWMOJIXXDI-CYBMUJFWSA-N	347.282	5.520	0	30	EKAC	
Cc1cc(C)cc(NC(=S)Nc2ccc(Br)cc2C)c1	13659080	JASDKOAAVUYRIJ-UHFFFAOYSA-N	349.297	5.183	0	30	EKAC	
Clc1ccc([C@H]2N(Cc3ccccc3)CC[C@@H]3CCCCN32)cc1	19324691	QVXUFKFRUBHNBC-SFTDATJTSA-N	340.898	5.099	0	30	EKAC	
Cc1cc(Cl)ccc1Nc1nnc(-c2ccccc2Cl)s1	67693	BJBDRDMKLXVHOW-UHFFFAOYSA-N	336.247	5.564	0	30	EKAC	
CO[C@H](C[C@H](C)CCCC(C)(C)O)OCC[C@H](C)CCC=C(C)C	256089482	GKWDNHWDEWUFBB-AQNXPRMDSA-N	342.564	5.716	0	30	EKAC	
Cl/C=C(/Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	95670481	WOYBAAGBIXHIGK-OWOJBTEDSA-N	345.267	6.730	0	30	EKAC	
CC(C)(C)OCc1cc(Br)cc(COC(C)(C)C)c1	91361825	DOOPBMHZUGISGU-UHFFFAOYSA-N	329.278	5.079	0	30	EKAC	
Cc1ccc(SCc2ccc(-c3nc4ccccc4s3)cc2)cc1	2157755	DQFILTLHFVVQMN-UHFFFAOYSA-N	347.508	6.564	0	30	EKAC	
CC(C)(C)c1cc(Oc2nc3ccccc3s2)cc(C(C)(C)C)c1	33608137	XRHBADLBPMKESE-UHFFFAOYSA-N	339.504	6.684	0	30	EKAC	
C[C@@H](Sc1ccc(Cl)cc1)C(=O)Nc1ccc(C(C)(C)C)cc1	3119972	LOCSPAYNYVTPOU-CYBMUJFWSA-N	347.911	5.757	0	30	EKAC	
CC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	33950825	JIGCTXHIECXYRJ-REYVGQHQSA-N	338.576	6.935	0	30	EKAC	endogenous,in-man
Cc1c(C)c(C)c(CN2CCO[C@@H](c3ccccc3)[C@@H]2C)c(C)c1C	20413912	XAWSJSWJLFVTLP-NZQKXSOJSA-N	337.507	5.191	0	30	EKAC	
CN1CCC([C@H]2Sc3ccccc3Oc3ccc(Cl)cc32)CC1	347655	IFACQIJBFUSDCD-LJQANCHMSA-N	345.895	5.621	0	30	EKAC	
CC(C)c1ccc(Nc2c(Nc3ccc(C(C)C)cc3)c(=O)c2=O)cc1	4347661	RCJHCABQHOXXCH-UHFFFAOYSA-N	348.446	5.017	0	30	EKAC	
O=C(Nc1cccc(-n2cccc2)c1)Nc1csc2ccccc12	159410	GBAGXDRXBZZUJI-UHFFFAOYSA-N	333.416	5.336	0	30	EKAC	
CC(C)CCCCCCCCCCNCCCCCCCC(C)C	200274755	FKPOBQQZKKGZLL-UHFFFAOYSA-N	339.652	7.740	0	30	EKAC	
COc1ccccc1NC(=S)NC1CCCCCCCCCCC1	13658934	UYNJYOJWODRFMD-UHFFFAOYSA-N	348.556	5.655	0	30	EKAC	
CCN(C(=O)c1ccc(C(F)(F)F)cc1)c1cccc2ccccc12	1034072	TWEYOSLYXIZZAT-UHFFFAOYSA-N	343.348	5.525	0	30	EKAC	
CC(C)(C)c1cc(-c2cc(C(F)(F)F)[nH]n2)c2c(c1)C(C)(C)CC2	171340	JXYDPVVIKXTQIS-UHFFFAOYSA-N	336.401	5.617	0	30	EKAC	
CCOc1ccc([C@@H](C[C@H](C)c2ccccc2)N(CC)CC)cc1	2023231	FCLYRXWNSYOOPG-PGRDOPGGSA-N	325.496	5.662	0	30	EKAC	
CC1=C(CCCC[C@@H](C)CCC[C@H](C)CCCC(C)C)C(=O)NC1=O	32228192	LOKKOGDEBXNHFB-QZTJIDSGSA-N	349.559	5.789	0	30	EKAC	
O=P(OCC1CCCCC1)(Oc1ccccc1)Oc1ccccc1	215722361	ZQOLXWZXEBLBRB-UHFFFAOYSA-N	346.363	5.849	0	30	EKAC	
CC(=O)Nc1cccc(-c2cc(-c3c(Cl)cccc3Cl)no2)c1	76310	XIXCJTSEWRSESZ-UHFFFAOYSA-N	347.201	5.274	0	30	EKAC	
CC(C)(C)[Si](C)(C)n1ccc2cc(-c3cccc(F)c3)cnc21	198020508	MVQCGFBMCWYOBY-UHFFFAOYSA-N	326.491	5.696	0	30	EKAC	
Cc1cc(C=Nc2ccccc2F)c(C)n1-c1ccc(Cl)cc1	254652823	DXUPSHWOVYQEMJ-UHFFFAOYSA-N	326.802	5.637	0	30	EKAC	
C1=Cc2cccc3c2[C@H]2C1=CC=C1c4ccccc4-c4cccc-3c4[C@H]12	299803404	OARKQKVMSAGAFR-AOYPEHQESA-N	328.414	6.565	0	30	EKAC	
CCOc1ccc([C@H](C[C@H](C)c2ccccc2)N(CC)CC)cc1	2023229	FCLYRXWNSYOOPG-AVRDEDQJSA-N	325.496	5.662	0	30	EKAC	
S=C(Nc1ccccc1)Nc1ccccc1-c1nc2ccccc2[nH]1	144584	NYEZDQMQUKKHTE-UHFFFAOYSA-N	344.443	5.039	0	30	EKAC	
C[C@H](c1ccccc1)[C@@H]1[C@H]2CC[C@@H](C2)[C@@H]1C(=O)OCc1ccccc1	1565503754	LVZVFEFHAUDVDG-UGTAXJHQSA-N	334.459	5.196	0	30	EKAC	
Clc1ccc(SCc2c(Cl)sc3ccccc23)cc1	2151307	OOEURCWXRZKMJO-UHFFFAOYSA-N	325.285	6.500	0	30	EKAC	
Clc1ccc(C[C@@H](NCc2ccccc2)c2cccs2)cc1	33877405	BYMAZHUWLAFXFI-GOSISDBHSA-N	327.880	5.475	0	30	EKAC	
CCCCC[C@@H](O)/C=C/[C@H]1CC2CC(C2)[C@@H]1C/C=C/CCCC(=O)O	33838746	ZIWNJZLXPXFNGN-ITYDRVMFSA-N	348.527	5.347	0	30	EKAC	
Clc1ccc(-c2nc3cc(CN4CCCCC4)ccc3o2)cc1	68825	DKJLSDBYIWDWRK-UHFFFAOYSA-N	326.827	5.134	0	30	EKAC	
Cc1cc(O)c(C(C)(C)C)cc1Cc1cc(C(C)(C)C)c(O)cc1C	5765121	CBPMAFPTGJZUSN-UHFFFAOYSA-N	340.507	5.900	0	30	EKAC	
c1ccc(-c2ccc(-c3nnc(-c4ccc5ccccc5c4)o3)cc2)cc1	5934585	AASNQZPKNMLTHY-UHFFFAOYSA-N	348.405	6.224	0	30	EKAC	
COc1ccc(-c2cc(-c3ccc(Cl)cc3)nc(Cl)n2)cc1	1081271451	XCKCAGASIBHIIX-UHFFFAOYSA-N	331.202	5.126	0	30	EKAC	
Clc1ccc(-c2cnc(SCc3ccccc3Cl)[nH]2)cc1	120142	RSCIVCDSSBJDHO-UHFFFAOYSA-N	335.259	5.676	0	30	EKAC	
CC(C)(C)CC(C)(C)c1ccccc1Nc1cccc2ccccc12	38614664	XFDOJPZNTFKNCS-UHFFFAOYSA-N	331.503	7.297	0	30	EKAC	
C[C@]12CC[C@@H]3[C@H]4CCC5(C=C4CC[C@H]3[C@@H]1CCC2=O)SCCS5	81119760	SXVKKDCLUKVGRJ-ATIFRJIPSA-N	348.577	5.305	0	30	EKAC	
ON=C(c1ccc(Cl)cc1)[C@@H]1C[C@H]1c1ccc(Cl)cc1Cl	254756624	XLKFPTSFBIEJHV-UONOGXRCSA-N	340.637	5.629	0	30	EKAC	
O=C(Nc1ccc(Cl)cc1)c1cc2ccc3ccccc3c2s1	68807	AWQKBVPHQJAIHJ-UHFFFAOYSA-N	337.831	5.960	0	30	EKAC	
CC(C)(C)c1cn2cccc(OCc3ccc(Cl)c(Cl)c3)c2n1	154227	XRQCWTQXILOEGL-UHFFFAOYSA-N	349.261	5.518	0	30	EKAC	
CSc1ss/c(=N\c2ccc(C)cc2)c1-c1ccccc1	18192031	HHRMXTRAXRVIIR-VLGSPTGOSA-N	329.515	5.739	0	30	EKAC	
Clc1ccc([C@@H]2N(Cc3ccccc3)CC[C@H]3CCCCN32)cc1	19324265	QVXUFKFRUBHNBC-NHCUHLMSSA-N	340.898	5.099	0	30	EKAC	
CC(=O)Nc1cccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)c1	76379	ZZEKQNIZBIHUJM-UHFFFAOYSA-N	347.201	5.274	0	30	EKAC	
Cc1onc(-c2ccccc2)c1-c1ccnc(-c2ccc(Cl)cc2)n1	124066	OHVOJEYITWTADD-UHFFFAOYSA-N	347.805	5.427	0	30	EKAC	
Cc1cc2c3c(ccc(NC4CCCCC4)c3n1)C(=O)c1ccccc1-2	5419695	SUVPVSBKLBGBFW-UHFFFAOYSA-N	342.442	5.499	0	30	EKAC	
Nc1ncc(N=Nc2ccccc2)c(-c2ccc(Cl)cc2Cl)n1	254792261	UNJMNJFPEVJCQK-UHFFFAOYSA-N	344.205	5.448	0	30	EKAC	
CN(C(=O)c1ccc(Cl)cc1)[C@@H](Cc1ccccc1)c1ccccc1	32179308	CWSYKQBSCQOMAS-NRFANRHFSA-N	349.861	5.396	0	30	EKAC	
CCCCC[C@H](O)/C=C/[C@@H]1C[C@H]2C[C@H](C2)[C@@H]1C/C=C\CCCC(=O)O	2265317273	ZIWNJZLXPXFNGN-UXPBCGECSA-N	348.527	5.347	0	30	EKAC	
O=C(Nc1ccccc1Oc1ccccc1)c1sccc1Cl	154121	IFUDQVRAIVLDLH-UHFFFAOYSA-N	329.808	5.446	0	30	EKAC	
CC(C)CCCCCCCCCCOC(=O)C[C@H](C)CC(C)(C)C	5758133	WAYINTBTZWQNSN-FQEVSTJZSA-N	340.592	7.159	0	30	EKAC	
Clc1cc2oc3c(Cl)c(Cl)ccc3c2c(Cl)c1Cl	2569955	NZUPQBVDIWCPBX-UHFFFAOYSA-N	340.420	6.853	0	30	EKAC	
CCCCNC1(P(=O)(OCCCC)OCCCC)CCCCC1	5513856	NMBXMBCZBXUXAM-UHFFFAOYSA-N	347.480	5.863	0	30	EKAC	in-vitro
Cc1sc(Cl)cc1C1=C(c2cc(Cl)sc2C)CSC1	38357347	GRYATBHTJRJUFL-UHFFFAOYSA-N	347.357	6.391	0	30	EKAC	
Cc1c(Nc2ccc(Cl)cc2C(=O)O)cccc1C(F)(F)F	39123554	DDAZMILBHCLMQJ-UHFFFAOYSA-N	329.705	5.109	0	30	EKAC	
O=C(NCc1cc(Cl)cc(Cl)c1)c1ccc(Cl)c(Cl)c1	142109	OGWFRTHTLUCOAB-UHFFFAOYSA-N	349.044	5.230	0	30	EKAC	
O=C(Nc1ccc(Cl)cc1)/C(=C\c1cccs1)c1ccsc1	108063	WCQASZVQPMIXKF-YBEGLDIGSA-N	345.876	5.642	0	30	EKAC	
COc1c(Br)cc(-c2ccccc2)cc1-c1ccccc1	4336856	FQFMVYDUHPOGEO-UHFFFAOYSA-N	339.232	5.792	0	30	EKAC	
Cc1nc(-c2ccccc2)nc(O)c1Oc1ccc(Cl)cc1Cl	13469632	VNWPRSGMPKJJFQ-UHFFFAOYSA-N	347.201	5.257	0	30	EKAC	
Cc1ccccc1NC(=O)C1=Nc2c(C)cccc2C12CCCCC2	32234306	WCUHPJLMKAZIPH-UHFFFAOYSA-N	332.447	5.230	0	30	EKAC	
C(=C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21	3125992	WKCIUCNUYMTPPC-UHFFFAOYSA-N	342.441	6.911	0	30	EKAC	
O=C(Oc1cc(Cl)cc(Cl)c1)C12CC3CC(CC(C3)C1)C2	4323242	OUQHYHYXFHWYBZ-UHFFFAOYSA-N	325.235	5.115	0	30	EKAC	
Cc1cc(O)c2c(c1)O[C@]1(C)CC[C@@H]3C(C)(C)CCC[C@]34CO[C@@H]2[C@H]41	96903521	UGGAILYEBCSZIV-YWMIEGDOSA-N	342.479	5.146	0	30	EKAC	biogenic,in-man
CCCCCCc1csc(-c2nc(CCCCCC)cs2)n1	71261109	SGULKBNNLZPMAE-UHFFFAOYSA-N	336.570	6.512	0	30	EKAC	
CCCCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl	1841129	CBFJCDXICHREJI-UHFFFAOYSA-N	339.646	5.149	0	30	EKAC	
Fc1cccc(Cl)c1CSc1ccccc1Br	139085	ICTAWTMEJNCXRH-UHFFFAOYSA-N	331.637	5.534	0	30	EKAC	
CCOC(=S)SCc1csc(-c2ccc(Cl)cc2)n1	139483	ZLOVTBDHJAGOBM-UHFFFAOYSA-N	329.899	5.018	0	30	EKAC	
CC[C@@H](CCCCCCCCCC(=O)O)CCCCCCC(=O)O	135705649	JHRJYXZOXJXEJJ-SFHVURJKSA-N	342.520	6.033	0	30	EKAC	
Cc1ccc(C)c(NC(=S)Nc2cccc(Cl)c2Cl)c1	165029	YGIGYXABJBIYJM-UHFFFAOYSA-N	325.264	5.419	0	30	EKAC	
CN1N=C2c3ccccc3CCC[C@H]2[C@@H]1c1ccc(C(C)(C)C)cc1	4389037	QGUIJSNABLQAAA-IRLDBZIGSA-N	332.491	5.327	0	30	EKAC	
CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)s1	171682	WXHYFBGVXYTCBJ-UHFFFAOYSA-N	328.264	5.605	0	30	EKAC	
CCCCCc1cc2ccccc2c(S(=O)(=O)O)c1CCCCC	5821121	ZHCSPYKWNQONPB-UHFFFAOYSA-N	348.508	5.552	0	30	EKAC	
C[C@H]1Cc2c1c1c(c3c2[C@H](C)C3)[C@](C)(Oc2ccccc2)[C@@]12C[C@@H]2C	267326019	GJJHIIHEYAMWQO-WBBUBKHHSA-N	330.471	5.591	0	30	EKAC	
Cc1ccccc1[C@H](C)c1cccc(O)c1[C@H](C)c1ccccc1C	33607347	LLJZRISLGKHATN-RBUKOAKNSA-N	330.471	6.313	0	30	EKAC	
CC(C)=CCC/C(C)=C\[C@H](C)S[C@H](C)/C=C(/C)CCC=C(C)C	223650281	ABHKJKQUKAATIU-FVXWTOSZSA-N	334.613	7.882	0	30	EKAC	
CSc1ss/c(=N\c2ccc(Cl)cc2)c1-c1ccccc1	2152476	HJTSTNUBBOLLGT-SDXDJHTJSA-N	349.933	6.084	0	30	EKAC	
C/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C	1774020994	TYZQYJJHKVTJMQ-VIRVFLFMSA-N	342.523	5.827	0	30	EKAC	
CCCC[C@@H](CC)COC(=O)[C@H](C)Oc1ccc(Cl)c(Cl)c1	1535644146	AWGJAZZOJDFOME-QWHCGFSZSA-N	347.282	5.520	0	30	EKAC	
CCC[C@@H]1c2ccsc2CCN1C(=O)Nc1ccc(Cl)cc1	106851	XOKDLWBHZAUWTH-OAHLLOKOSA-N	334.872	5.333	0	30	EKAC	
CC1(C)COP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)OC1	5762399	DLOCWLUOVMSSII-UHFFFAOYSA-N	338.428	5.960	0	30	EKAC	
O=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccc(C(F)(F)F)cc1	4390364	KRZABNXWQGQIJF-UHFFFAOYSA-N	337.385	5.250	0	30	EKAC	
Clc1ccc(-c2nccc(-c3cc(-c4ccccc4)no3)n2)cc1	124070	VAIBRUSDVSYKRC-UHFFFAOYSA-N	333.778	5.119	0	30	EKAC	
Cc1cc(C)c(CSC2=NCCCN2C2CCCCC2)c(C)c1	3126525	MMGANTDXGDSMBH-UHFFFAOYSA-N	330.541	5.239	0	30	EKAC	
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC(C)C	33955208	SDYPTODXHIAHDF-ACQXMXPUSA-N	340.548	5.946	0	30	EKAC	
CC12SC3(C)SC(C)(S1)SC(CCC#N)(S2)S3	32212147	WEDALTFZGUABPV-UHFFFAOYSA-N	339.623	5.405	0	30	EKAC	
O=C(Oc1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1Cl	140380	QNXGZZCQPVQOQT-UHFFFAOYSA-N	336.001	5.519	0	30	EKAC	
Clc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1	2568308	ZDDZPDTVCZLFFC-UHFFFAOYSA-N	326.437	6.621	0	30	EKAC	biogenic
CCCCCCCCCCCCCCOC(=O)CCCC(=O)O	111905575	DZYGVFPSXZLOMT-UHFFFAOYSA-N	328.493	5.486	0	30	EKAC	
CC[C@H](Sc1ccccc1N)c1ccc(-c2ccccc2F)cc1	3045948	BNTWFHOMTDRSQJ-FQEVSTJZSA-N	337.463	6.318	0	30	EKAC	
Cc1nc(-c2cccs2)sc1NC(=O)Nc1ccc(Cl)cc1	120863	SAOMAGDAEMIKQP-UHFFFAOYSA-N	349.868	5.477	0	30	EKAC	in-vitro
Cc1c(Cl)cccc1OCCCC(=O)OCCCCCC(C)C	33610945	LOZWYDXWEXXLRO-UHFFFAOYSA-N	340.891	5.567	0	30	EKAC	
CC[C@H](C)CC[C@H](C[C@H](C)[C@H](CC[C@H](C)CC)C(=O)O)C(=O)O	267329373	UFNOCRFONXFBKB-NNXHMXCWSA-N	328.493	5.067	0	30	EKAC	
FC(F)Oc1cccc(-c2csc(-c3ccc(Cl)cc3)n2)c1	114067	UYDBJJHLWDQYPL-UHFFFAOYSA-N	337.778	5.732	0	30	EKAC	
CCCC[C@H](CC)COC(=O)CCCOc1ccc(Cl)cc1C	33637537	SOEMOICFERWGCW-INIZCTEOSA-N	340.891	5.567	0	30	EKAC	
BrCc1cccc(-c2ccc(Br)cc2)c1	224345809	LJYNDADXCDQQQW-UHFFFAOYSA-N	326.031	5.011	0	30	EKAC	
CCCCC/C=C/C/C=C/CCCCCCCC1=NCCN1CCN	38657013	XKCWXPZAFDQUDK-AVQMFFATSA-N	347.591	5.473	0	30	EKAC	
c1ccc(CN2CCC(c3ccccc3)(c3ccccc3)CC2)cc1	31599526	DCIVLOBESAYQKT-UHFFFAOYSA-N	327.471	5.269	0	30	EKAC	
c1ccc(C(OC2CCCC2)(c2ccccc2)c2ccccc2)cc1	32264501	VMDKMEOIGXXRHB-UHFFFAOYSA-N	328.455	5.938	0	30	EKAC	
CC1=C(CCCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)C(=O)NC1=O	32228194	LOKKOGDEBXNHFB-MSOLQXFVSA-N	349.559	5.789	0	30	EKAC	
O=C(Nc1ccccc1)c1ccc(Oc2cc(Cl)cc(Cl)c2)o1	155705	XMGJDAKBMQFHKP-UHFFFAOYSA-N	348.185	5.631	0	30	EKAC	
Clc1ccc(-c2csc(-c3cccc(-n4cccc4)c3)n2)cc1	118655	MQNAHVQUAWFYJN-UHFFFAOYSA-N	336.847	5.921	0	30	EKAC	
CC(C)c1cccc(C(C)C)c1NC(=S)Nc1cccc(Cl)c1	13659034	BUQFNYKKLNHFCN-UHFFFAOYSA-N	346.927	6.396	0	30	EKAC	
Clc1cc(Cl)c2c(oc3ccc(Cl)c(Cl)c32)c1Cl	5784514	QQRRQEVOSMEVQB-UHFFFAOYSA-N	340.420	6.853	0	30	EKAC	
Fc1ccc(-c2nc(-c3c(Cl)cccc3Cl)no2)c(Cl)c1	114175	HXRWAATZSXWONY-UHFFFAOYSA-N	343.572	5.503	0	30	EKAC	
CCCCCCCCC[C@H](CCCCCCCC)NCCC(=O)O	137255615	RPUJWXPJLUFBGC-FQEVSTJZSA-N	341.580	6.311	0	30	EKAC	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](C)N	38633058	TZKLETZQFBNKFN-FNUGXZCYSA-N	337.548	5.690	0	30	EKAC	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(C)C	4523428	DAFUJHDDFPOEKD-GKFVBPDJSA-N	346.555	7.084	0	30	EKAC	
CC/C=C/C/C=C/C/C=C/CCCCCCCC1=NCCN1CCN	136655276	IGERSQUEHWDSQG-IUQGRGSQSA-N	345.575	5.249	0	30	EKAC	
Cc1cc(OCOc2cc(C)c(Cl)c(C)c2)cc(C)c1Cl	2162558	GSSYNVSMWVVLJW-UHFFFAOYSA-N	325.235	5.642	0	30	EKAC	
c1ccc(CCOC(Cc2ccccc2)OCCc2ccccc2)cc1	38645566	SCTXBFWBZBOLKS-UHFFFAOYSA-N	346.470	5.074	0	30	EKAC	
CC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@@]1(C)O2	199290344	HVBACKJYWZTKCA-XSLBTUIJSA-N	348.527	5.739	0	30	EKAC	
Cc1ccc(C)c(NC(=S)Nc2c(Cl)cccc2Cl)c1	98503	XMLFBKCVBRMDJE-UHFFFAOYSA-N	325.264	5.419	0	30	EKAC	
CC(C)(C)C(=O)Nc1ccc(-c2cc3cc(Cl)ccc3o2)cc1	73939	NJJUBYPRVCRYMJ-UHFFFAOYSA-N	327.811	5.738	0	30	EKAC	
CC(C)Cc1ccc([C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)cc1	4390570	FFEYNPIKLBSVAF-CQSZACIVSA-N	340.854	5.740	0	30	EKAC	
Fc1ccc(Oc2cc(Cl)c(Br)c(Cl)c2)cc1	2265383539	ANCHNPYOXPEQIJ-UHFFFAOYSA-N	335.987	5.687	0	30	EKAC	
CC[C@@]1(c2ccccc2)O[C@H](/C=C/c2ccccc2)Nc2ccccc21	4305614	WXVNQPZBOYCWJA-MVUKWZHESA-N	341.454	5.822	0	30	EKAC	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=O)c1c(Cl)cccc1Cl	13465749	SFTIRRHUYMDLOA-JMSVASOKSA-N	328.283	5.184	0	30	EKAC	
CC(C)Cc1ccc([C@H](C)c2nnc(-c3ccc(Cl)cc3)o2)cc1	4390569	JHKDWSKTADBXBE-AWEZNQCLSA-N	340.854	5.740	0	30	EKAC	
Cc1ccc(-n2c(C(C)(C)C)cs/c2=N/c2ccccn2)cc1C	100252029	AKPHUHPVKXHJLH-ZBJSNUHESA-N	337.492	5.081	0	30	EKAC	
CC(C)(C)C(=O)Nc1ccc(Cl)cc1SCc1ccccc1	172920	UNVBZAVLVXCLNE-UHFFFAOYSA-N	333.884	5.617	0	30	EKAC	
O=C(Nc1ccc(Sc2cccs2)cc1)c1ccc(Cl)cc1	124728	PFSFPYIEWMUVGQ-UHFFFAOYSA-N	345.876	5.805	0	30	EKAC	
C[C@H]1c2ccccc2[C@@H](CCCN(C)C)c2cc(C(F)(F)F)ccc21	5752379	JTAJFHGSVCEPKC-IFXJQAMLSA-N	347.424	5.644	0	30	EKAC	in-man
Clc1ccc2c(oc3c(Cl)cc(Cl)c(Cl)c32)c1Cl	2569960	BQTCODOVGXJHRB-UHFFFAOYSA-N	340.420	6.853	0	30	EKAC	
c1ccc(-c2cc3sc4cc(-c5ccccc5)sc4c3s2)cc1	30678523	DHVHYUGTODNKLB-UHFFFAOYSA-N	348.517	7.512	0	30	EKAC	
Clc1cc(Cl)cc(Oc2nc3c(Cl)cccc3s2)c1	33608912	CZKFUVLVALZBLH-UHFFFAOYSA-N	330.623	6.049	0	30	EKAC	
CCCCOC(=O)CCCCCCCCCCCCCCC(C)C	33637002	BKEUNIPSDCRXQK-UHFFFAOYSA-N	340.592	7.447	0	30	EKAC	
C=Cc1ccc(N(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1	140496136	GZSYVCWWIYBKJP-UHFFFAOYSA-N	331.415	5.817	0	30	EKAC	
c1ccc2cc(-c3cscc3-c3ccc4ccccc4c3)ccc2c1	96336301	LGIPRZDWDCNVPJ-UHFFFAOYSA-N	336.459	7.389	0	30	EKAC	
CC(C)(C)c1cs/c(=N/c2ccccn2)n1-c1ccc(Cl)cc1	8552902	MFOCYPISCKPIQC-HEHNFIMWSA-N	343.883	5.117	0	30	EKAC	
CCCCC/C=C\C/C=C\CCCCCCCC1=NCCN1CCO	38645469	RZEKCHYRTKKSPQ-HZJYTTRNSA-N	348.575	5.506	0	30	EKAC	
Clc1ccccc1C=Cc1nc2ccccc2n1Cc1ccccc1	2265278852	GHKCVSVRDTUOQS-UHFFFAOYSA-N	344.845	5.908	0	30	EKAC	
CO[C@H](C[C@@H](C)CCCC(C)(C)O)OCC[C@H](C)CCC=C(C)C	33637782	GKWDNHWDEWUFBB-AABGKKOBSA-N	342.564	5.716	0	30	EKAC	
FC(F)(F)c1cc(-c2ccc(-c3ccn[nH]3)o2)cc(C(F)(F)F)c1	142161	WXGYYWNODZSWOX-UHFFFAOYSA-N	346.230	5.374	0	30	EKAC	
Cc1ccc([C@H]2CC(c3ccccc3)=Nc3ccccc3S2)cc1	984734	BDUFIUKJOJCAHE-JOCHJYFZSA-N	329.468	6.353	0	30	EKAC	
C1=Cc2cccc3c2[C@H]2C1=CC=C1c4ccccc4-c4cccc-3c4[C@@H]12	299803405	OARKQKVMSAGAFR-RSXGOPAZSA-N	328.414	6.565	0	30	EKAC	
CC(C)(C)c1ccc(C=CC(=O)Nc2ccc(F)c(Cl)c2)cc1	2265279703	WLKFBDXUALOSJE-UHFFFAOYSA-N	331.818	5.429	0	30	EKAC	
Cc1ccc(NC(=O)Nc2ccccc2N2CCCCC2)cc1Cl	155435	KTIUHPSAODHQJA-UHFFFAOYSA-N	343.858	5.283	0	30	EKAC	
CCCC[C@H](CC)COc1ccc(OC[C@H](CC)CCCC)cc1	25726670	UBFDQSZWUFWEKI-BGYRXZFFSA-N	334.544	6.877	0	30	EKAC	
CCC[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C[C@H](C)[C@]4(C)[C@H]3CC[C@@]21C	5649138	IMFNBOMNWHWKQD-MXENSADDSA-N	346.555	5.375	0	30	EKAC	biogenic,in-man
CCCCCc1ccc(OC(=O)[C@H]2CC[C@H](CCCC)CC2)cc1	328970364	DKCNOTQUELVMHN-KESTWPANSA-N	330.512	6.321	0	30	EKAC	
Cc1ccc(-c2nc(-c3cc(Cl)c(Cl)s3)cs2)cc1	109733	RSQGMLDCVLYOKU-UHFFFAOYSA-N	326.273	6.154	0	30	EKAC	
O=C1C[C@@H](c2ccc(Cl)cc2)S[C@@H](c2ccc(Cl)cc2)C1	26771089	UVJXNQLZLRWRDN-CALCHBBNSA-N	337.271	5.872	0	30	EKAC	
COc1ccc(-c2nc3cc4c(cc3o2)Oc2ccccc2N4)cc1	162524	PGVDTVJBPLCJDU-UHFFFAOYSA-N	330.343	5.353	0	30	EKAC	
CCCCCC[Sn](F)(CCCC)CCCC	196557560	ORILWNIQDRJWKS-UHFFFAOYSA-M	337.111	6.082	0	30	EKAC	
Brc1ccc2c(c1Br)Oc1ccccc1O2	6117420	MKXZILBIAQNODC-UHFFFAOYSA-N	341.986	5.110	0	30	EKAC	
CC(C)(C)c1ccc(COc2ncnc3cc(Cl)ccc23)cc1	4325344	BGCUNDMTUCTIHQ-UHFFFAOYSA-N	326.827	5.160	0	30	EKAC	
Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)Nc1ccc(Cl)cc1	114411	ISVFGNIPPJSYJJ-UHFFFAOYSA-N	346.213	5.814	0	30	EKAC	
CCCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21	5820630	DMJVNNFBMZZLFB-QZTJIDSGSA-N	328.496	6.126	0	30	EKAC	
Clc1ccc(-c2cc(-c3cccs3)c(-c3ccccc3)o2)cc1	4335959	RRBLEGILFMAPOX-UHFFFAOYSA-N	336.843	6.996	0	30	EKAC	
CCOc1ccc(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc1	71142	UGZONTHMAFZHGF-UHFFFAOYSA-N	341.263	5.201	0	30	EKAC	
S=C(Nc1ccccc1)SCc1c(Cl)cccc1Cl	76570	RYGMALBMRIRJJE-UHFFFAOYSA-N	328.289	5.624	0	30	EKAC	
C1=CC2(C=Cc3c(ccc4ccccc34)O2)Oc2ccc3ccccc3c21	5935179	XJPKXCFTCNYEKP-UHFFFAOYSA-N	348.401	6.201	0	30	EKAC	
S=C(Nc1ccccc1)Nc1ccc([C@H]2CC2(Cl)Cl)cc1	76423	KULRAUSMBNGXMZ-CQSZACIVSA-N	337.275	5.157	0	30	EKAC	
CC(=O)[C@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1	66347053	UXWQKWNHXQZIND-INIZCTEOSA-N	337.644	5.018	0	30	EKAC	
Cc1ccc(Br)cc1Cc1ccc(-c2cccs2)s1	214497680	RBQAZGMJCBXLBT-UHFFFAOYSA-N	349.318	6.138	0	30	EKAC	
Cc1c(C)c(C)c(CSc2nc3ccccc3s2)c(C)c1C	3161728	PKMPBCJYBVCIQI-UHFFFAOYSA-N	327.518	6.131	0	30	EKAC	
CCCc1c(C(=O)Nc2ccc(C(C)C)cc2)cnn1-c1ccccc1	147315	VJMZALFZBDTLIU-UHFFFAOYSA-N	347.462	5.201	0	30	EKAC	
Clc1ccccc1[C@H](c1ccc(-c2ccccc2)cc1)n1ccnc1	5425510	DALSNPRWUFOYDT-QFIPXVFZSA-N	344.845	5.841	0	30	EKAC	in-man
O=C(Oc1c(Cl)cccc1Cl)c1ccc(Cl)cc1Cl	73195	VNJMZWOEHSEPHJ-UHFFFAOYSA-N	336.001	5.519	0	30	EKAC	
CC[C@@]1(c2ccccc2)O[C@@H](/C=C/c2ccccc2)Nc2ccccc21	4305608	WXVNQPZBOYCWJA-GKIAHDCUSA-N	341.454	5.822	0	30	EKAC	
CCOC(=O)c1[nH]c2ccccc2c1[C@@H](Cl)c1ccccc1Cl	1435989	LMJUCIHCZLCDPY-INIZCTEOSA-N	348.229	5.326	0	30	EKAC	
CC(=O)[C@H]1CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C	38609770	HSPLPABFDZTFJB-OAYGGAORSA-N	346.898	5.066	0	30	EKAC	
Cc1nc(C(F)(F)F)c(C(=O)Sc2ccc(Cl)cc2)s1	127639	ZPOSGWQOZIYMOT-UHFFFAOYSA-N	337.775	5.056	0	30	EKAC	
O=c1c(Cc2ccccc2Cl)c(-c2ccccc2)oc2ccccc12	3138111	UJNZXHGFAMAIMM-UHFFFAOYSA-N	346.813	5.704	0	30	EKAC	
O=C(Nc1ccc(C2SCCS2)cc1)c1ccccc1Cl	165997	HDIIVOGOBHUNFE-UHFFFAOYSA-N	335.881	5.071	0	30	EKAC	
Cc1cc(C(c2ccccc2)c2cc(C)c(N)cc2C)c(C)cc1N	59558075	FHZDGQOFZGFKSC-UHFFFAOYSA-N	330.475	5.265	0	30	EKAC	in-vitro
CCCCCCCCCCCCCCCCCCNCCC(=O)O	111863116	BKTMEKOLXCZRFW-UHFFFAOYSA-N	341.580	6.312	0	30	EKAC	
Fc1cc2nc(-c3ccccc3)c(-c3ccccc3)nc2cc1Cl	2141918	CCWVUXOUDRPCHN-UHFFFAOYSA-N	334.781	5.756	0	30	EKAC	
CCCCCCCCCCCCCCCC[C@@H](CC(=O)O)C(=O)O	59412397	GCVQVCAAUXFNGJ-SFHVURJKSA-N	342.520	6.033	0	30	EKAC	
CC(C)[C@H](C)CCCOc1ccc(C(=O)c2ccccc2)c(O)c1	5761337	DTRYYUXYDJOSKA-MRXNPFEDSA-N	326.436	5.074	0	30	EKAC	
Brc1ccc(Oc2ccc(Oc3ccccc3)cc2)nc1	109969530	HFKFZSLXECSCKD-UHFFFAOYSA-N	342.192	5.429	0	30	EKAC	
Cc1ccc(-n2c(-c3ccc(Cl)c(C)c3)csc2=N)c(C)c1	4299914	DEMLCABAAGGTEY-UHFFFAOYSA-N	328.868	5.264	0	30	EKAC	
c1ccc(N2N=C3c4ccccc4CC[C@H]3[C@@H]2c2cccs2)cc1	4335025	SALOZEWWHKOTIL-WIYYLYMNSA-N	330.456	5.276	0	30	EKAC	
CC(C)C[C@H](C)CCOc1ccc(C(=O)c2ccccc2)c(O)c1	5759955	OTOPALCRQKAODB-MRXNPFEDSA-N	326.436	5.074	0	30	EKAC	
CSc1cc(-c2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1	2147605	LXXFHRKQJHDBAK-UHFFFAOYSA-N	346.282	6.444	0	30	EKAC	
CCCCCCC(=O)OCC(C)(C)COC(=O)CCCCCC	5820233	NRTKYSGFUISGRQ-UHFFFAOYSA-N	328.493	5.040	0	30	EKAC	
COc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)o2)cc1	3119661	GKDGDMFKEAMOEI-UHFFFAOYSA-N	326.395	6.289	0	30	EKAC	
CC(=O)OC/C=C(\C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	33950824	JIGCTXHIECXYRJ-PBPDYRETSA-N	338.576	6.935	0	30	EKAC	endogenous,in-man
Cc1cc(Br)cc2c(Cl)cc(-c3ccccc3)nc12	36075690	BLYGNQAUUNNIMD-UHFFFAOYSA-N	332.628	5.626	0	30	EKAC	
c1ccc(-c2ccc(-c3nnc(-c4cccc5ccccc45)o3)cc2)cc1	6116752	OOGWPGBDXYDANB-UHFFFAOYSA-N	348.405	6.224	0	30	EKAC	in-vitro
Clc1ccc(-c2nnc(-c3cc(Cl)cc(Cl)c3)o2)cc1	1026168	TYNKTLKCLWUOCL-UHFFFAOYSA-N	325.582	5.364	0	30	EKAC	
COc1ccc(SCc2cc3c(F)c(F)c(F)c(F)c3o2)cc1	109109	CJXUGSARFFVHAA-UHFFFAOYSA-N	342.313	5.290	0	30	EKAC	
COc1ccc(OCc2nc(-c3ccc(C)cc3C)cs2)cc1	113837	DGOIEWLGILVKPM-UHFFFAOYSA-N	325.433	5.015	0	30	EKAC	
CC1=C(CCCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(=O)NC1=O	32228188	LOKKOGDEBXNHFB-ZWKOTPCHSA-N	349.559	5.789	0	30	EKAC	
CCCCC/C=C/C/C=C/C/C=C/CCCC/C=C\CCC(=O)O	238791433	DFNQVYRKLOONGO-DLKMBKFBSA-N	332.528	6.997	0	30	EKAC	
Cc1cc(-c2csc(=S)n2Nc2ccccc2)ccc1Cl	93230	QEZSDYNKZMVFMP-UHFFFAOYSA-N	332.881	5.783	0	30	EKAC	
Oc1ccc([C@H]2CC(c3ccccc3O)=Nc3ccccc3S2)cc1	85074	HYERRBRKDRGAKZ-OAQYLSRUSA-N	347.439	5.456	0	30	EKAC	
CCOc1ccc(Cl)cc1[C@@H](CN(C(C)C)C(C)C)[C@@H](C)CC	5599309	QCFXUDLFIPHQPV-LPHOPBHVSA-N	339.951	5.987	0	30	EKAC	
CCC[C@]1(c2ccc(F)c(F)c2F)CC[C@H](C2CCCCC2)CC1	1081252334	WGXIOCHUXZMOKL-OQIWPSSASA-N	338.457	6.912	0	30	EKAC	
CC(C)Cc1ccc([C@H](C)c2nnc(NC3CCCCC3)o2)cc1	33895687	QWZURBKYUONRAN-HNNXBMFYSA-N	327.472	5.165	0	30	EKAC