smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
c1ccc(-c2c3c(nc4ccccc24)-c2ccccc2C3)cc1	4307302	GSLKXRDDGANRNL-UHFFFAOYSA-N	293.369	5.473	0	30	CKAC	
Cc1cc2nc3c(ccc4ccccc43)c(C)c2cc1C	5765253	OSZVMYSKVYPBPJ-UHFFFAOYSA-N	271.363	5.466	0	30	CKAC	
Fc1cc(-c2ccc(Cl)cc2Cl)ccc1Cl	90485479	PCAUHFXOMQAQFF-UHFFFAOYSA-N	275.537	5.453	0	30	CKAC	
CC1=CC(=C2C=C(C)C(C)(C)C(C)=C2)C=C(C)C1(C)C	86861086	FHBOFEAUHUPIJR-UHFFFAOYSA-N	268.444	6.148	0	30	CKAC	
Cc1cc(Oc2cc(C)c(Cl)c(C)c2)c2ccccc2n1	167606	GEQSADUZUAIRTJ-UHFFFAOYSA-N	297.785	5.606	0	30	CKAC	
Clc1ccc(-c2cnc(-c3ccc(Cl)cc3)o2)cc1	166739	ZTEVJLDNGCBZHP-UHFFFAOYSA-N	290.149	5.315	0	30	CKAC	
CCCCCCCCCCCCCC[C@@H](CC)C(=O)O	100305149	YXLHBXPGRDAQSH-QGZVFWFLSA-N	284.484	6.188	0	30	CKAC	
Fc1cccc(-c2csc(-c3ccc(Cl)cc3)n2)c1	113828	DLOAXFRFGRVBGR-UHFFFAOYSA-N	289.762	5.270	0	30	CKAC	
CC/C=C/CCCCCCCCO[C@@H]1CCCCO1	33985358	AVVCELTYKVUTOC-IDOMTICXSA-N	268.441	5.227	0	30	CKAC	
CC/C=C/C/C=C/C/C=C/CCCCCCCCO	33842146	IKYKEVDKGZYRMQ-IUQGRGSQSA-N	264.453	5.568	0	30	CKAC	
C[C@@H]1CC[C@](C)(C(=O)[C@@]2(C)CC[C@@H](C)C2(C)C)C1(C)C	263589889	SXAAHJUYFJNVIY-TWKYDXJASA-N	278.480	5.480	0	30	CKAC	
Cc1nc(-c2sc3ccc(Cl)cc3c2C)cs1	172267	XBIAFZNRJOKHPP-UHFFFAOYSA-N	279.817	5.295	0	30	CKAC	
Clc1ccc2c(Nc3ccccc3Cl)ccnc2c1	171623	NDIPGEVNQNJZKH-UHFFFAOYSA-N	289.165	5.285	0	30	CKAC	
CC[C@H](c1ccc(O)cc1)[C@H](CC)[C@H](C)c1ccc(O)cc1	103351801	DUTFBSAKKUNBAL-JSNMRZPZSA-N	298.426	5.421	0	30	CKAC	in-vitro
Cc1cccc(N(C2CCCCC2)C2CCCCC2)c1O	238790494	SHYOGEWVHQLWPU-UHFFFAOYSA-N	287.447	5.172	0	30	CKAC	
Cc1cc(C(c2cc(C)c(O)c(C)c2)C(C)C)cc(C)c1O	79243290	ODVXUYPWFWVHGW-UHFFFAOYSA-N	298.426	5.119	0	30	CKAC	
Clc1cc2c(cc1Cl)Oc1c(Cl)cccc1O2	2569340	GXPWNYXJJDQHBO-UHFFFAOYSA-N	287.529	5.545	0	30	CKAC	
Oc1cc(C2CCCC2)c(C2CCCC2)cc1C1CCCC1	33605063	FMBDEJSPLWJSTM-UHFFFAOYSA-N	298.470	6.365	0	30	CKAC	
C[C@@H](Cc1ccc(Nc2ccccc2)cc1)CC(C)(C)C	5141552	IKRMSWSIFIESRP-INIZCTEOSA-N	281.443	6.045	0	30	CKAC	
CSc1c(Cl)c(Cl)c(S)c(Cl)c1Cl	6019812	CLNQOCYAAXXJSR-UHFFFAOYSA-N	294.055	5.311	0	30	CKAC	
CCc1cccc2c(Cl)cc(-c3ccccc3)nc12	36075407	CJEDSUQWKOHUJW-UHFFFAOYSA-N	267.759	5.118	0	30	CKAC	
S=c1sc(-c2ccccc2)ccc1-c1ccccc1	15444245	RVVBHWRLPQEFBL-UHFFFAOYSA-N	280.417	5.812	0	30	CKAC	
C=C=C(C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	90734354	QSDJIYUCUBTKOY-PMACEKPBSA-N	278.524	7.157	0	30	CKAC	
CCCCCCOC(CCCCC)OCCCCCC	5820321	JAMIQGJXDPTFJL-UHFFFAOYSA-N	286.500	6.087	0	30	CKAC	endogenous,in-man
CCCCCCP(CCCCCC)C1CCCCC1	98090266	OTFXOBKITKKHRS-UHFFFAOYSA-N	284.468	6.962	0	30	CKAC	
CCC[C@@H]1CC=CC[C@@H]1CCCCCCCCC(=O)O	3645701	ZTQZZQKVYHVDSM-SJORKVTESA-N	280.452	5.574	0	30	CKAC	
CCCCCC[Si](C)(CCCCCC)CCCCCC	197432438	MUIDDQWFOHFBAF-UHFFFAOYSA-N	298.631	7.806	0	30	CKAC	
Cc1cc(C)c2c(Cl)cc(-c3ccccc3)nc2c1	36075417	HGNBBUBZNKOIGT-UHFFFAOYSA-N	267.759	5.172	0	30	CKAC	
CCc1ccc2nc(Cl)c(-c3ccccc3)cc2c1	32099731	SCYSVOJOBAEONZ-UHFFFAOYSA-N	267.759	5.118	0	30	CKAC	
Cc1cc(C(C)C)c(C2CCCC2)c(O)c1C1CCCC1	33611459	QNMJHIXIZILZPT-UHFFFAOYSA-N	286.459	6.139	0	30	CKAC	
Cc1cc2c(cc1C)CSC1(CCCC[C@H]1C)SC2	2160524	CLNWZMYUJHPELU-CQSZACIVSA-N	292.513	5.690	0	30	CKAC	
Oc1c(-c2ccccc2)cc(Cl)c(Cl)c1Cl	33986217	WPUZAIQIZBJLCV-UHFFFAOYSA-N	273.546	5.019	0	30	CKAC	
Cc1ccc(Cl)c2c(Cl)cc(-c3ccccc3)nc12	36075426	QWXRJFRIGUDWPL-UHFFFAOYSA-N	288.177	5.517	0	30	CKAC	
CC(C)CCCCCCOCCCCCCC(C)C	95348409	QCDJXLSJVLOQDQ-UHFFFAOYSA-N	270.501	6.216	0	30	CKAC	in-vitro
CC(C)(C)c1cc2c(cc1O)C(C)(C)CC21CCCCC1	5762167	CQDLYCCFORGHSV-UHFFFAOYSA-N	286.459	5.573	0	30	CKAC	
CCCCOc1cc(Cl)c(OCCCC)cc1Cl	5821567	KSNRQRXMGLBIJR-UHFFFAOYSA-N	291.218	5.351	0	30	CKAC	
Clc1cccc(Oc2ccc(Cl)cc2Cl)c1	34410991	BJFOCMRBCBZFJT-UHFFFAOYSA-N	273.546	5.439	0	30	CKAC	
CCCC[C@H](C)c1cc([C@H](C)CCCC)c(O)cc1O	5514644	PJKFUVDARBUTMP-OKILXGFUSA-N	278.436	5.685	0	30	CKAC	
CC/C=C/CCCCCCCCCCO[C@@H]1CCCCO1	5761888	FLWVGSJSYVWGTC-RTLBZRNLSA-N	296.495	6.007	0	30	CKAC	
O=C(O)CCCCCCCCCCCCCCCF	4654983	PNNLLDRVJFDXNL-UHFFFAOYSA-N	274.420	5.502	0	30	CKAC	biogenic,in-vitro
C/C1=C/CC/C(C)=C\C[C@](O)(C(C)C)CC/C(C)=C\CC1	13384886	ZVWXZFYWLABNOW-OGLCFNMDSA-N	290.491	5.957	0	30	CKAC	endogenous,in-man
CC1=CC[C@H](CC[C@@H](CO)[C@@H]2CC=C(C)C2(C)C)C1(C)C	33637345	FATSIAZXFSKJQU-KSZLIROESA-N	290.491	5.360	0	30	CKAC	
CCc1cccc(C(C)C)c1NC(=O)Nc1ccccc1	139463	LVODXGKFFXFVJF-UHFFFAOYSA-N	282.387	5.016	0	30	CKAC	
Cc1ccc(C2CCCCC2)c(O)c1C1CCCCC1	33610940	MNMFNWIRHMYXIX-UHFFFAOYSA-N	272.432	5.796	0	30	CKAC	
Clc1ccc(C=Cc2nc3ccccc3o2)c(Cl)c1	2265279186	CGSZVEMSWPKGIS-UHFFFAOYSA-N	290.149	5.305	0	30	CKAC	
Clc1cc(Cl)c2c(c1)oc1ccc(Cl)cc12	5844664	PHFSTDOPTZHECA-UHFFFAOYSA-N	271.530	5.546	0	30	CKAC	
CC[C@H](C)c1ccc(O)c([C@@H](C)CC)c1[C@@H](C)CC	33506156	PIHPRZNPMVNXGQ-IHRRRGAJSA-N	262.437	5.933	0	30	CKAC	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H](C)CCO	14655148	ZKWFMIAGZQACFE-WKWVIOPWSA-N	292.507	6.204	0	30	CKAC	endogenous,in-man
C[C@H]1CC(C)(C)c2cc(C(C)(C)CC(C)(C)C)c(O)cc21	33610796	VCGAWURZAAIEEA-ZDUSSCGKSA-N	288.475	5.891	0	30	CKAC	
CCO[C@@]1(C)CCCC[C@H](C)/C=C\C=C(\C)CC1	141858424	IRLFTWWAUJGKFF-OCGIFVOMSA-N	250.426	5.274	0	30	CKAC	
CC1=C(CC/C(C)=C/C=O)[C@@]2(C)CCCC(C)(C)[C@H]2CC1	31319799	MXYNLAVXJVCXNM-LUTBZEOJSA-N	288.475	5.855	0	30	CKAC	
N#[N+]c1ccc(-c2ccc([N+]#N)c(Cl)c2)cc1Cl	6092203	WMHQYOUDQLVEOK-UHFFFAOYSA-N	277.114	5.630	0	30	CKAC	
F/C(=C(/F)c1ccc(Cl)cc1)c1ccc(Cl)cc1	87492925	VACJJTILLBXACD-BUHFOSPRSA-N	285.120	5.758	0	30	CKAC	
CC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	2014240	HPWXYMIPHGLDLX-UHFFFAOYSA-N	292.376	5.156	0	30	CKAC	
COc1ccc2nc3c(cc2c1)-c1cccc2cccc-3c12	5141334	QELFRAMSIASYLB-UHFFFAOYSA-N	283.330	5.044	0	30	CKAC	
CC(C)[Si](C(C)C)(C(C)C)n1ccc2ccc(F)cc21	196012637	YYNKPZVDTZIMPM-UHFFFAOYSA-N	291.486	5.804	0	30	CKAC	
Cc1cc(C)c(C2CCCCC2)c(O)c1C1CCCCC1	38656265	PUIUZWGGLCLVAK-UHFFFAOYSA-N	286.459	6.104	0	30	CKAC	
CC[C@H](C)CCCC/C=C\CCCCCCC(=O)OC	14592041	KXKSZSXMFYJWFU-WVRJYTFGSA-N	282.468	5.663	0	30	CKAC	
Cc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)c(C)c1	111311	PFEPDTLNDAEBJL-UHFFFAOYSA-N	299.826	5.747	0	30	CKAC	
C[C@H](Cc1ccc(Nc2ccccc2)cc1)CC(C)(C)C	5141741	IKRMSWSIFIESRP-MRXNPFEDSA-N	281.443	6.045	0	30	CKAC	
CC(C)C1=CC2=CC[C@H]3[C@](C)(CO)CCC[C@]3(C)[C@H]2CC1	3978642	GQRUHVMVWNKUFW-LWYYNNOASA-N	288.475	5.114	0	30	CKAC	in-vitro
Oc1cccc(/C=C/c2ccccc2)c1/C=C/c1ccccc1	38612079	QFJLGRCDVFOSJG-YXLFCKQPSA-N	298.385	5.733	0	30	CKAC	
Fc1cccc(CSCc2c(F)cccc2Cl)c1	140046	GEOXBYSOPHTNCO-UHFFFAOYSA-N	284.758	5.052	0	30	CKAC	
CCCCC[Si](C)(C)[C@H](C)/C=C/[Si](C)(C)C	195805810	HVYQTJGDZZCIBG-YPDDLIOESA-N	256.582	5.709	0	30	CKAC	
CC[C@H](C)c1ccc(O)c([C@@H](C)CC)c1[C@H](C)CC	38612132	PIHPRZNPMVNXGQ-MJBXVCDLSA-N	262.437	5.933	0	30	CKAC	
Nc1ccccc1Oc1ccccc1C1CCCCC1	79128803	NUOZLCIMDJXRQG-UHFFFAOYSA-N	267.372	5.109	0	30	CKAC	
CC(=O)OCCCCCCCCCCCCCC(C)C	38656956	GYJSGHUDLCOWND-UHFFFAOYSA-N	284.484	5.887	0	30	CKAC	
Clc1ccc2sc(Sc3ccccc3)nc2c1	79681	FEYRGPHTOSLEPY-UHFFFAOYSA-N	277.801	5.101	0	30	CKAC	
Clc1ccc(SCC=Cc2ccccc2)cc1	2265279151	QYRBZQGNYRVPPI-UHFFFAOYSA-N	260.789	5.146	0	30	CKAC	
CC[C@@H](CCN1CCCCC1)c1cccc2ccccc12	3611046	LTIOYRNEGFATJM-KRWDZBQOSA-N	281.443	5.209	0	30	CKAC	
Clc1ccc2nc(Cl)c(-c3ccccc3)cc2c1	32099690	ZRMJWKXIYQQCAN-UHFFFAOYSA-N	274.150	5.209	0	30	CKAC	
CC(C)(C)c1cc(C2CCCC2)c(O)c(C2CCCC2)c1	33611105	OHUBRCRQNDCACB-UHFFFAOYSA-N	286.459	6.005	0	30	CKAC	
CCCC[C@@H](C)c1cc([C@H](C)CCCC)c(O)cc1O	5514645	PJKFUVDARBUTMP-ZIAGYGMSSA-N	278.436	5.685	0	30	CKAC	
O=C(CCCCCCCF)CCCCCCCF	205026710	VECOYUYUQOFGHV-UHFFFAOYSA-N	262.384	5.176	0	30	CKAC	
C1=C(c2ccccc2)[C@@H]2C=C(c3ccccc3)[C@@H]1CC2	137298710	BDYBOFJAEBJDMI-HDICACEKSA-N	258.364	5.193	0	30	CKAC	
CC[C@H](CCN1CCCCC1)c1cccc2ccccc12	3611048	LTIOYRNEGFATJM-QGZVFWFLSA-N	281.443	5.209	0	30	CKAC	
C/C1=C/CC/C(C)=C\[C@@H](O)[C@@H](C(C)C)CC/C(C)=C\CC1	223481136	HVZNIISBCURSMR-VYHVOGEISA-N	290.491	5.813	0	30	CKAC	
c1ccc(CN[C@@H]2C[C@@H](c3ccccc3)c3ccccc32)cc1	1772820789	PGFSXHUFTYTVMO-FCHUYYIVSA-N	299.417	5.053	0	30	CKAC	
C=CC=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	100046201	XUIAMQRQENDZKC-UHFFFAOYSA-N	275.178	5.611	0	30	CKAC	
Cc1ccc(N(c2ccccc2)c2ccc(C=O)cc2)cc1	34109797	USAVPUIXZBKBAO-UHFFFAOYSA-N	287.362	5.277	0	30	CKAC	
CC[C@H](C)c1ccc(O)c([C@H](C)CC)c1[C@H](C)CC	256090384	PIHPRZNPMVNXGQ-BFHYXJOUSA-N	262.437	5.933	0	30	CKAC	
Cc1c(Cl)cccc1Nc1nc(C(C)(C)C)cs1	3157553	JCRQUUDIIBXTKA-UHFFFAOYSA-N	280.824	5.146	0	30	CKAC	
Cc1cc(OCOc2ccc(Cl)c(C)c2)ccc1Cl	167917	IPELERXCTPOVQF-UHFFFAOYSA-N	297.181	5.026	0	30	CKAC	
Oc1c(C2CCCC2)cc2c(c1C1CCCC1)CCCC2	33605065	ZRLFRSNTOXEEAB-UHFFFAOYSA-N	284.443	5.586	0	30	CKAC	
c1ccc(N[C@@H]2C[C@H](c3ccccc3)c3ccccc32)cc1	1772820782	DQDGFDBZXINZPY-NHCUHLMSSA-N	285.390	5.375	0	30	CKAC	
C[C@@H]1CC[C@](C)(C(=O)[C@]2(C)CC[C@@H](C)C2(C)C)C1(C)C	263589888	SXAAHJUYFJNVIY-OHHBCXFOSA-N	278.480	5.480	0	30	CKAC	
CCCC[C@@H](CC)COC(=O)CCCCCC(C)C	5821782	NAGVKZOTMXGCCA-MRXNPFEDSA-N	270.457	5.353	0	30	CKAC	
CCC(C)(C)c1ccc(CCCCN)c(C(C)(C)CC)c1	141674873	LWEXYTVNVZEEEJ-UHFFFAOYSA-N	289.507	5.343	0	30	CKAC	
CCCC[C@H]1CC[C@H](c2ccc(OCC)c(F)c2F)CC1	585139116	SPUIKFOOAHSYCG-HDJSIYSDSA-N	296.401	5.828	0	30	CKAC	
CCCCCC1CCC([C@H]2CC[C@H](COC)CC2)CC1	328988360	IGEQYNHAJQNCAL-ASUHFHQRSA-N	280.496	5.826	0	30	CKAC	
Clc1ccccc1Nc1nc(-c2ccccc2)cs1	171894	NVUVJFRDJFHPFD-UHFFFAOYSA-N	286.787	5.207	0	30	CKAC	
C=CC(=O)OCCCCCCCCCCCCCC(C)C	34165862	BORYKGCSYGMNTB-UHFFFAOYSA-N	296.495	6.053	0	30	CKAC	
CCCC[C@H](C)c1cc([C@@H](C)CCCC)c(O)cc1O	5514985	PJKFUVDARBUTMP-KBPBESRZSA-N	278.436	5.685	0	30	CKAC	
C[Si](C)(C)C1=CC([Si](C)(C)C)([Si](C)(C)C)C=C1	195798247	IJYLKOZUPMQYFR-UHFFFAOYSA-N	282.652	5.316	0	30	CKAC	
Cc1oc(C(C)(C)C)cc1C(=O)Nc1ccc(C(C)C)cc1	148446	NJIXEKNQIXOMKN-UHFFFAOYSA-N	299.414	5.261	0	30	CKAC	
C=COc1ccc(C(C)(C)c2ccc(OC=C)cc2)cc1	5440185	YOTSWLOWHSUGIM-UHFFFAOYSA-N	280.367	5.057	0	30	CKAC	
CC(C)(C)c1ccc(C=Cc2nc3ccccc3s2)cc1	2265278898	SYZHTMNUDZWEGQ-UHFFFAOYSA-N	293.435	5.764	0	30	CKAC	
CCCC[C@@H](CC)CSc1ccc(C(C)(C)C)cc1N	38602446	AVLSDPRGRUUKBD-CQSZACIVSA-N	293.520	5.875	0	30	CKAC	
C=C=C(C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	90734355	QSDJIYUCUBTKOY-WOJBJXKFSA-N	278.524	7.157	0	30	CKAC	
Clc1ccc(Cc2ccccc2)c(Cl)c1Cl	111883725	KQBYLYYPEWNVQB-UHFFFAOYSA-N	271.574	5.238	0	30	CKAC	
Cl/C=C(\c1ccc(Cl)cc1)c1ccccc1Cl	1690821	OQMWNKDFIAFJEO-UKTHLTGXSA-N	283.585	5.621	0	30	CKAC	
CC[C@](C)(S[C@@](C)(CC)c1ccccc1)c1ccccc1	604971577	OVKLGRBFBGCCBI-PMACEKPBSA-N	298.495	6.370	0	30	CKAC	
CCCC/C=C\C=C\C=C/CCCCCCCC(=O)OC	34442023	KOJYENXGDXRGDK-KDQYYBQISA-N	292.463	5.749	0	30	CKAC	in-vitro
c1ccc(OCCCCCCCCOc2ccccc2)cc1	2507937	WGEULDRZBDIBHN-UHFFFAOYSA-N	298.426	5.485	0	30	CKAC	
Oc1ccc(-c2cc(Cl)ccc2Cl)c(Cl)c1	2526188	BOMKFRARJMTKCQ-UHFFFAOYSA-N	273.546	5.019	0	30	CKAC	
C[C@@H](Cc1ccccc1)c1ccc(Nc2ccccc2)cc1	33638495	KCCZEHRZIJVJCU-KRWDZBQOSA-N	287.406	5.776	0	30	CKAC	
Cc1cc2cc(-c3ccccc3)c(Cl)nc2cc1C	32099726	OYOJDFAIPPNCPU-UHFFFAOYSA-N	267.759	5.172	0	30	CKAC	
CCCCCC[C@H](O)CC=CCCCCCCCC(=O)O	2265369645	WBHHMMIMDMUBKC-KRWDZBQOSA-N	298.467	5.079	0	30	CKAC	
Cc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1	111307	BSUWALIGSCEYMO-UHFFFAOYSA-N	285.799	5.439	0	30	CKAC	
CC(C)[C@]1(P(C)c2ccccc2)CCCC[C@H]1C	223661383	ABACGYRMLCWNFZ-KOFGWKMWSA-N	262.377	5.029	0	30	CKAC	
O=Cc1ccc2ccccc2c1-c1cccc2ccccc12	21300254	MBYIYYPMLNCRFD-UHFFFAOYSA-N	282.342	5.473	0	30	CKAC	
CN(C)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	4305129	IKMGMSXWARGYNY-UHFFFAOYSA-N	293.408	5.020	0	30	CKAC	
Cc1cc(Cl)cc2c(Cl)cc(-c3ccccc3)nc12	36075427	ZTMUJQGBMCDFOW-UHFFFAOYSA-N	288.177	5.517	0	30	CKAC	
Cc1ccc(C)c(-c2ccc(Cl)cc2Cl)c1	137424678	GPSLOHFKVPFICU-UHFFFAOYSA-N	251.156	5.277	0	30	CKAC	
O=C1c2c(ccc3ccccc23)-c2ccc3ccccc3c21	6118223	CZRCYSBXQHBJIJ-UHFFFAOYSA-N	280.326	5.204	0	30	CKAC	
C/C1=C/CC/C(C)=C\[C@H](O)[C@H](C(C)C)CC/C(C)=C\CC1	195760594	HVZNIISBCURSMR-LMBHKCNCSA-N	290.491	5.813	0	30	CKAC	
CCCC[C@@H](CC)C(=O)OCCCCCCCC(C)C	115960975	FRWDKHJGBUEADF-QGZVFWFLSA-N	284.484	5.743	0	30	CKAC	
CC/C=C/[C@@]1(CCC)N=C(C)C(CCC)=C1CCC	223764402	XGLPLQVGERADKH-PMXLPMHFSA-N	261.453	5.863	0	30	CKAC	
Cc1cc(C)c(C2CCCC2)c(O)c1C1CCCC1	34064507	UUJICVPYWDJSSZ-UHFFFAOYSA-N	258.405	5.324	0	30	CKAC	
CC(C)(SC(C)(C)C1CCCC1)C1CCCC1	223672199	QKNMCYZXUSGTOV-UHFFFAOYSA-N	254.483	5.657	0	30	CKAC	
Clc1ccc(CSc2ccccc2-n2cccc2)cc1	138232	WYYVIDSLVGQZIE-UHFFFAOYSA-N	299.826	5.423	0	30	CKAC	
C[C@H]1CC[C@](C)(C(=O)[C@@]2(C)CC[C@@H](C)C2(C)C)C1(C)C	263589887	SXAAHJUYFJNVIY-GTYSZEQSSA-N	278.480	5.480	0	30	CKAC	
CC1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)C(=O)CC[C@]23C)C1	137472047	SISLKMFAZFXONV-YZVOILCLSA-N	274.448	5.154	0	30	CKAC	
c1coc(-c2ccc3[nH]c4ccc(-c5ccco5)cc4c3c2)c1	605705434	YPYIESORSNBJHB-UHFFFAOYSA-N	299.329	5.841	0	30	CKAC	
O=C(Nc1ccc(Cl)cc1)Sc1ccccc1Cl	79710	OPKGTAFVJJSZJO-UHFFFAOYSA-N	298.194	5.318	0	30	CKAC	
Cc1c(C)c(C)c(CSc2ccccc2N)c(C)c1C	164824	FJSNGNBRXMOKHD-UHFFFAOYSA-N	285.456	5.103	0	30	CKAC	
Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1F	171627	VSMYSOUPRUUSEK-UHFFFAOYSA-N	286.737	5.079	0	30	CKAC	
CC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)cc3)CC2)CC1	263584136	KSXLYSKMTFFAND-OPMHRUBESA-N	288.450	6.316	0	30	CKAC	
CCCC/C=C\CCCCCCCC/C=C\CCO	33820543	QBNCGBJHGBGHLS-NCCHCWSYSA-N	266.469	5.792	0	30	CKAC	in-vitro
Fc1ccc(-c2ccc(-c3cccs3)cc2)cc1	117721200	UIXBWPSRPHDSJF-UHFFFAOYSA-N	254.329	5.221	0	30	CKAC	
C=CC(=O)NCCCCCCCCCCCCCC(C)C	98089906	WWJFZARCKRMGTK-UHFFFAOYSA-N	295.511	5.626	0	30	CKAC	
CCCSc1c(Cl)c(Cl)nc(Cl)c1Cl	5648541	SFZLAIOIVCOPBG-UHFFFAOYSA-N	291.030	5.197	0	30	CKAC	
CC[C@@H](C)Nc1ccc(N([C@H](C)CC)[C@H](C)CC)cc1	267329073	QPTPXMZPICHZRY-BZUAXINKSA-N	276.468	5.300	0	30	CKAC	
CCCCc1cc(CCCC)c(O)c(CCCC)c1	5647496	KHWQFISNNNRGLV-UHFFFAOYSA-N	262.437	5.420	0	30	CKAC	
CCc1cc(CC)c2nc3ccc4ccccc4c3c(C)c2c1	32273910	CWFRJRMRKWQPNH-UHFFFAOYSA-N	299.417	5.974	0	30	CKAC	
CCCC[C@@H](CC)C(=O)OCC[C@@H](C)CC(C)(C)C	33608548	UVKYEIOCJVCWNW-HUUCEWRRSA-N	270.457	5.208	0	30	CKAC	
CC1=CCCC(C)(C)/C1=C\C=C(C)\C=C\C=C(/C)CCO	33848331	LWSSYLJSLZBNKE-LPWVNZKKSA-N	286.459	5.510	0	30	CKAC	
CC(=O)c1ccc(-c2c(Cl)cc(Cl)cc2Cl)o1	142951	IQLZTACJEWBDMP-UHFFFAOYSA-N	289.545	5.109	0	30	CKAC	
Clc1ccc2sc(SCc3ccccc3)nc2c1	79672	IQZCJHUDJDBFNI-UHFFFAOYSA-N	291.828	5.242	0	30	CKAC	
C=C(c1ccc(CCCCC)cc1)c1ccc(OC)cc1	5821130	DFONJTXPBZHBAE-UHFFFAOYSA-N	280.411	5.489	0	30	CKAC	
Cc1cc(SCc2ccc(F)cc2)c(C)cc1Cl	101209	NWKBYIRXDQRQRY-UHFFFAOYSA-N	280.795	5.388	0	30	CKAC	
CC(=O)c1ccccc1OCc1c(C)c(C)c(C)c(C)c1C	1048124	CGBOTDFGBBHYAE-UHFFFAOYSA-N	296.410	5.010	0	30	CKAC	
C/C=C\C1CCC([C@H]2CC[C@H](CCCC)CC2)CC1	299803208	AOROKJCCSHCTIW-KTHKUQTASA-N	262.481	6.366	0	30	CKAC	
Cc1cccc(C)c1Nc1nc2c(C)cc(C)c(C)c2s1	71557	JMRNICSETVTZBE-UHFFFAOYSA-N	296.439	5.582	0	30	CKAC	
CC(C)[C@]1(P(C)c2ccccc2)CCCC[C@@H]1C	223661449	ABACGYRMLCWNFZ-CTDRKSARSA-N	262.377	5.029	0	30	CKAC	
c1ccc2c(c1)CN(C1CCCCC1)Cc1ccccc1-2	6116895	IUWNEWJWRCZZLG-UHFFFAOYSA-N	277.411	5.002	0	30	CKAC	
C(=C/C=C/c1ccc2ccccc2c1)\C=C\c1ccccc1	49131990	FVHQIEVOPVGNMM-MLURBKCCSA-N	282.386	6.123	0	30	CKAC	
CC(C)(C)c1ccc2c(c1)C(=O)c1cc(C(C)(C)C)ccc1-2	39191700	ZSBCVAQRAXTKGV-UHFFFAOYSA-N	292.422	5.493	0	30	CKAC	
CC1=[N+](c2ccccc2)c2ccc3ccccc3c2C1(C)C	221149019	JQWKTCFQIVZQSR-UHFFFAOYSA-N	286.398	5.427	0	30	CKAC	
CCCCCCc1ccc(CCCCCCCC(=O)O)o1	4654920	SZNVIDWMWMWUCY-UHFFFAOYSA-N	294.435	5.370	0	30	CKAC	in-vitro
Cc1cc(C)c2nc(Cl)c(-c3ccccc3)cc2c1	32099727	JVASIWMACQVAKK-UHFFFAOYSA-N	267.759	5.172	0	30	CKAC	
CC(=O)CC=C=C(C)CCC[C@@H](C)CCCC(C)C	5758889	KOEOXTZSYDFLAC-VYIIXAMBSA-N	264.453	5.700	0	30	CKAC	
C=C=C(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	90734356	QSDJIYUCUBTKOY-VQTJNVASSA-N	278.524	7.157	0	30	CKAC	
Cc1ccc(-c2csc(-c3ccc(C)c(F)c3)n2)cc1	127774	PHRKCZPKVKVHCL-UHFFFAOYSA-N	283.371	5.233	0	30	CKAC	
Clc1cc2c(Cl)ccc(Cl)c2cc1Cl	90484564	VJZRCIYSYVGDMU-UHFFFAOYSA-N	265.954	5.453	0	30	CKAC	
Cc1ccc(Nc2ccnc3cc(Cl)ccc23)c(C)c1	171629	VVRLHNDJGCVVOH-UHFFFAOYSA-N	282.774	5.249	0	30	CKAC	
Clc1ccc(Cl)c2c1oc1cccc(Cl)c12	5843853	NVYUPBVXKLTYHV-UHFFFAOYSA-N	271.530	5.546	0	30	CKAC	
CC1(C)CC[C@H]2C(=CC[C@@H]3C(C)(C)C(=O)CC[C@@]32C)C1	137472163	SISLKMFAZFXONV-QMTMVMCOSA-N	274.448	5.154	0	30	CKAC	
CCCCCc1ccc2c(c1)Cc1cc(C(C)=O)ccc1-2	2159187	RDUQDNRPJSYYCJ-UHFFFAOYSA-N	278.395	5.193	0	30	CKAC	
Clc1ccc2cc(-c3ccccc3)c(Cl)nc2c1	32099698	VEQGIOOTGPTTAC-UHFFFAOYSA-N	274.150	5.209	0	30	CKAC	
Cc1ccc2c(F)c3c(ccc4ccccc43)c3c2c1CC3	95827111	PYGFTQSWNOAFAN-UHFFFAOYSA-N	286.349	5.692	0	30	CKAC	
CCCCCCCCCCCCCC[C@H](CC)C(=O)O	100305153	YXLHBXPGRDAQSH-KRWDZBQOSA-N	284.484	6.188	0	30	CKAC	
FC(F)=C(F)CCSc1ccc(Br)cc1	39325906	PRGBQFCESSOMPU-UHFFFAOYSA-N	297.139	5.009	0	30	CKAC	
Cc1ccc(C)c2c(Cl)cc(-c3ccccc3)nc12	36075418	FJAXMBLYCASZIM-UHFFFAOYSA-N	267.759	5.172	0	30	CKAC	
CCCCCCCCCCCCCCC(C)(C)CC(=O)O	100111636	IEEKZEXZXBWVGL-UHFFFAOYSA-N	298.511	6.579	0	30	CKAC	
CC[C@@H](C)CCCC/C=C\CCCCCCC(=O)OC	14592040	KXKSZSXMFYJWFU-XTKXOIQPSA-N	282.468	5.663	0	30	CKAC	
C[C@@H](c1ccccc1)c1cc2c(cc1O)C(C)(C)CC2(C)C	33611103	QEHZZXVKRGIJPX-AWEZNQCLSA-N	294.438	5.503	0	30	CKAC	
FC(F)(F)c1ccccc1-c1ncc(-c2ccccc2)o1	120425	NERVSBJOVPDWNM-UHFFFAOYSA-N	289.256	5.027	0	30	CKAC	
CCCC/C=C\CCCCCCCCC/C=C/CO	21982901	YCOMGIOWVNOOBC-RAPDCGKPSA-N	266.469	5.792	0	30	CKAC	in-vitro
Cc1cc(C)c2cc(-c3ccccc3)c(Cl)nc2c1	32099718	NZAPKAXRYCZRBU-UHFFFAOYSA-N	267.759	5.172	0	30	CKAC	
CC(C)CCCCCCCCCCCCCCN	38656921	OLHYAXGUOJWHBB-UHFFFAOYSA-N	255.490	5.672	0	30	CKAC	
Cc1csc(-c2nc(-c3ccc(C(C)(C)C)cc3)no2)c1	82651	RBFVJCRCIUPMLY-UHFFFAOYSA-N	298.411	5.071	0	30	CKAC	
CCCC[C@@H](CC)CNc1ccc2ccccc2c1	5139066	PEIBVKBWHHZYQC-OAHLLOKOSA-N	255.405	5.468	0	30	CKAC	
C[C@]12Cc3ccccc3C=C1c1c(ccc3ccccc13)N2	32271301	VVEZRQXIHPRUOM-NRFANRHFSA-N	283.374	5.121	0	30	CKAC	
CC(C)CCCCCCCCCCOC(=S)S	141629925	YGAYCAUXUFFGNP-UHFFFAOYSA-N	276.511	5.385	0	30	CKAC	
Cc1c(Cl)cccc1/N=N/c1ccc(O)c2ncccc12	111901750	BKPOSIBVVXFIPZ-FMQUCBEESA-N	297.745	5.318	0	30	CKAC	
CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2O)c(O)c1	5439822	ITTKJDWXXRDSQO-UHFFFAOYSA-N	298.426	5.360	0	30	CKAC	
c1ccc(-c2cc3ccccc3nc2-c2ccccc2)cc1	21996272	SAEVHZLHSHBXAD-UHFFFAOYSA-N	281.358	5.569	0	30	CKAC	
Cc1c(Cl)ccc2cc(-c3ccccc3)c(Cl)nc12	32099700	OVWSPGLYIAKFEE-UHFFFAOYSA-N	288.177	5.517	0	30	CKAC	
[N-]=[N+]=Nc1ccc(Cc2ccc(N=[N+]=[N-])cc2)cc1	31302719	ARKQRZXCXIMZHG-UHFFFAOYSA-N	250.265	5.161	0	30	CKAC	
CCO[C@]1(C)CCCC[C@@H](C)/C=C\C=C(\C)CC1	141858637	IRLFTWWAUJGKFF-ZEDLOCCESA-N	250.426	5.274	0	30	CKAC	
C1=C(c2ccccc2)[C@H]2CC=C(c3ccccc3)[C@@H]2C1	59593657	IEWYLVULSUMUEM-BGYRXZFFSA-N	258.364	5.193	0	30	CKAC	
CCCc1ccc(-c2ccc(Br)c(F)c2)cc1	59804149	ZFMGWDOHMFHCRB-UHFFFAOYSA-N	293.179	5.208	0	30	CKAC	
CC[C@H](C)Nc1ccc(N([C@@H](C)CC)[C@H](C)CC)cc1	5115067	QPTPXMZPICHZRY-HRCADAONSA-N	276.468	5.300	0	30	CKAC	
Cc1ccc2c(Cl)cc(-c3ccccc3)nc2c1C	36075420	SRDNUNPIKZXSGZ-UHFFFAOYSA-N	267.759	5.172	0	30	CKAC	
Cc1ccc(Sc2nc3ccc(Cl)cc3s2)cc1	106987	DCICKDCKPJPQJO-UHFFFAOYSA-N	291.828	5.409	0	30	CKAC	
CCO[C@@]1(C)CCCC[C@@H](C)/C=C\C=C(\C)CC1	141858829	IRLFTWWAUJGKFF-UIHDBWDXSA-N	250.426	5.274	0	30	CKAC	
c1ccc(-c2ncc(-c3cccc4ccccc34)o2)cc1	38352144	HRQYHEPZYHRWGN-UHFFFAOYSA-N	271.319	5.162	0	30	CKAC	
FC(F)=C(F)CCSc1cccc(Br)c1	39325909	REZAZOAPYWULPC-UHFFFAOYSA-N	297.139	5.009	0	30	CKAC	
CCCCCCCCCOC(=O)[C@@H](CC)CCCC	113599793	DPNHJKKWWDXLPW-INIZCTEOSA-N	270.457	5.497	0	30	CKAC	
c1ccc2c3c([nH]c2c1)CCCCCCCCCC3	1043206	SLERRVMDHBJUJK-UHFFFAOYSA-N	255.405	5.387	0	30	CKAC	
CC1=C/C/C=C(\C)C[C@@H](O)/C=C(\C)CC[C@@H](C(C)C)\C=C\1	140275215	UISPGBUXWMMCCP-HPGSRRKASA-N	288.475	5.589	0	30	CKAC	
CC1=CC[C@H](CC[C@H](CO)[C@@H]2CC=C(C)C2(C)C)C1(C)C	33637348	FATSIAZXFSKJQU-KURKYZTESA-N	290.491	5.360	0	30	CKAC	
C[C@H]1[C@H]([BH-]2[C@H]3CCC[C@@H]2CCC3)C[C@@H]2C[C@H]1C2(C)C	2265340057	BPEQMJRMMHHHBE-CKPFJOGLSA-N	259.266	5.394	0	30	CKAC	
CC(C)CCCCCCCCCc1ccccc1O	34330549	NNAVBEAARXTLEG-UHFFFAOYSA-N	262.437	5.712	0	30	CKAC	
CC(C)[C@@H](C)/C=C/[C@H](C)[C@@H]1CC[C@@H]2C(=O)CCC[C@@]21C	96031163	VJIOBQLKFJUZJB-TUETXPBNSA-N	276.464	5.256	0	30	CKAC	
CC(C)[C@@H]1CCCC[C@@H]1N[C@@H]1CCCC[C@@H]1C(C)C	57218633	LDFZMJRVNWWMIX-USTZCAOPSA-N	265.485	5.006	0	30	CKAC	
Clc1cc(Cl)c2cc(Cl)cc(Cl)c2c1	78964147	OTTCXKPQKOLSJN-UHFFFAOYSA-N	265.954	5.453	0	30	CKAC	in-vitro
CCOc1ccc([C@H]2CC[C@H](CC)CC2)c(F)c1F	514260523	BHXVWJXGODUILD-HAQNSBGRSA-N	268.347	5.047	0	30	CKAC	
c1ccc(Nc2cccc3c2sc2ccccc23)cc1	144371810	RGJMFEBBUOMZJW-UHFFFAOYSA-N	275.376	5.798	0	30	CKAC	
CCCCCCCCCCC1CCC(C(=O)O)CC1	80631485	PZVJDLLIHANLGZ-UHFFFAOYSA-N	268.441	5.408	0	30	CKAC	
Cc1cc2c(cc1C)CSC(c1ccco1)SC2	66938	CUWTXGDOBJHLDG-UHFFFAOYSA-N	276.426	5.075	0	30	CKAC	
CC1=C(CC/C(C)=C/C=O)[C@]2(C)CCCC(C)(C)[C@@H]2CC1	5457252	MXYNLAVXJVCXNM-BGWZULKNSA-N	288.475	5.855	0	30	CKAC	
Cc1c(C)c(C)c(CSc2cccc(N)c2)c(C)c1C	137559	DIZLTAYKCCEBIO-UHFFFAOYSA-N	285.456	5.103	0	30	CKAC	
c1ccc(Oc2c3c(nc4ccccc24)CCCCC3)cc1	13208987	VHGPVVDFPDHNJF-UHFFFAOYSA-N	289.378	5.296	0	30	CKAC	
CCCCC[C@H]1CC[C@H](c2ccc(OC)c(F)c2F)CC1	520872682	CZAXFMSQELIWGA-HDJSIYSDSA-N	296.401	5.828	0	30	CKAC	
C[C@@H]1CC(C)(C)c2c1nc1ccccc1c2-c1ccccc1	4307299	CQNMVQZZQAOJHV-CQSZACIVSA-N	287.406	5.687	0	30	CKAC	
CCCC[C@@H](CC)C(=O)OCC[C@H](C)CC(C)(C)C	33608552	UVKYEIOCJVCWNW-LSDHHAIUSA-N	270.457	5.208	0	30	CKAC	
CC(C)(C)C1(SC2(C(C)(C)C)CCCC2)CCCC1	223672280	QTFVOFBKZFKRQI-UHFFFAOYSA-N	282.537	6.437	0	30	CKAC	
CC(C)c1ccc2c(c1O)CC[C@H]1C(C)(C)CCC[C@]21C	13302950	HOJWCCXHGGCJQV-FXAWDEMLSA-N	286.459	5.546	0	30	CKAC	
C/C=C(C)\C=C\C=C(C)/C=C/C1=C(C)CCCC1(C)C	195804392	IDMGVRDNZFQORW-NITUOSAJSA-N	270.460	6.538	0	30	CKAC	
CC[C@H](C)Nc1ccc(N([C@@H](C)CC)[C@@H](C)CC)cc1	5115061	QPTPXMZPICHZRY-JYJNAYRXSA-N	276.468	5.300	0	30	CKAC	
CCc1ccc2nc(-c3ccccc3)cc(Cl)c2c1	36075406	OCFVDQSMWDYVEL-UHFFFAOYSA-N	267.759	5.118	0	30	CKAC	
CC(=O)CC=C=C(C)CCC[C@H](C)CCCC(C)C	5758619	KOEOXTZSYDFLAC-FQNRMIAFSA-N	264.453	5.700	0	30	CKAC	
CCCCCc1cc2ccccc2nc1-c1ccccc1	21996264	FNLZZWRVNJRQET-UHFFFAOYSA-N	275.395	5.635	0	30	CKAC	
CCC[C@H]1CC[C@H](CCCC(=O)Oc2ccccc2)CC1	263584514	VHZAAIQUBBPXAB-QAQDUYKDSA-N	288.431	5.369	0	30	CKAC	
c1ccc(N[C@H]2C[C@@H](c3ccccc3)c3ccccc32)cc1	1772820784	DQDGFDBZXINZPY-SFTDATJTSA-N	285.390	5.375	0	30	CKAC	
Clc1ccc(C2(c3ccc(Cl)cc3)CCCO2)cc1	33607486	NCPYPQCXFBYNSL-UHFFFAOYSA-N	293.193	5.047	0	30	CKAC	
C[C@@H](N[C@H](C)c1cccc2ccccc12)c1ccccc1	19878197	NRWPJJFNHXBWDM-HZPDHXFCSA-N	275.395	5.252	0	30	CKAC	
c1ccc(CN[C@H]2C[C@H](c3ccccc3)c3ccccc32)cc1	1772820792	PGFSXHUFTYTVMO-YADHBBJMSA-N	299.417	5.053	0	30	CKAC	
CCc1cccc([C@@H](C)CC)c1NC(=O)Nc1ccccc1	42785194	QLAMZYBMDVZUQR-AWEZNQCLSA-N	296.414	5.407	0	30	CKAC	
CC[C@](C)(S[C@](C)(CC)c1ccccc1)c1ccccc1	604971576	OVKLGRBFBGCCBI-BGYRXZFFSA-N	298.495	6.370	0	30	CKAC	
CCCC[C@H](CC)COC(=O)CCCCCC(C)C	5822100	NAGVKZOTMXGCCA-INIZCTEOSA-N	270.457	5.353	0	30	CKAC	
CCCC[C@H](c1ccccc1)P(=O)(OCC)OCC	1755583	YXYYZPDGOACFLV-OAHLLOKOSA-N	284.336	5.184	0	30	CKAC	
CC(C)=CCCC1=CC[C@@](C)(C(=O)OCC(C)C)CC1	5759352	CBAABHLYEHHMIM-GOSISDBHSA-N	278.436	5.049	0	30	CKAC	
O=C1CCCCCC/C=C\CCCCCCCC1	145294356	QSWNSWNAYLZTEC-IWQZZHSRSA-N	250.426	5.587	0	30	CKAC	
Oc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1	2526189	LTQJFLVGNGVJCX-UHFFFAOYSA-N	273.546	5.019	0	30	CKAC	biogenic,in-vitro
Clc1cccc(Cl)c1C=Cc1nc2ccccc2[nH]1	2265276467	DDSJNCADPJQCOX-UHFFFAOYSA-N	289.165	5.040	0	30	CKAC	
Clc1cccc2sc(Sc3ccccc3)nc12	33506550	CXNIKATUXOZKJB-UHFFFAOYSA-N	277.801	5.101	0	30	CKAC	
Clc1ccc2c(Cl)c(Cl)ccc2c1Cl	90483675	ZPUUGNBIWHBXBM-UHFFFAOYSA-N	265.954	5.453	0	30	CKAC	in-vitro
Cc1cc(-c2ccccc2)oc2cc3ccccc3c1-2	1041219	XDFVLECUOKRYDG-UHFFFAOYSA-N	258.320	5.513	0	30	CKAC	
Cc1c(Cl)ccc2c(Cl)cc(-c3ccccc3)nc12	36075428	QHVMCUHMUKDRHJ-UHFFFAOYSA-N	288.177	5.517	0	30	CKAC	
CCC[C@H]1CC[C@H](c2cc(F)c(F)c(F)c2)CC1	263589533	MKTOMUXBVNLBGF-XYPYZODXSA-N	256.311	5.178	0	30	CKAC	
c1ccc2sc(C3(N4CCCC4)CCCCC3)cc2c1	3651365	NDVZYCXZMVQYBS-UHFFFAOYSA-N	285.456	5.157	0	30	CKAC	
CC(C)C1=CC2=C(CC1)[C@@]1(C)CCC[C@@](C)(CO)[C@@H]1CC2	5440475	PMRGRURZTGRVDP-SLFFLAALSA-N	288.475	5.258	0	30	CKAC	in-vitro
C/C1=C/CC/C(C)=C\C[C@@](O)(C(C)C)CC/C(C)=C\CC1	13384887	ZVWXZFYWLABNOW-JCFKDZSPSA-N	290.491	5.957	0	30	CKAC	endogenous,in-man
CC(C)C1=CC2=CC[C@H]3[C@](C)(CN)CCC[C@]3(C)[C@H]2CC1	142073751	WREBNDYJJMUWAO-LWYYNNOASA-N	287.491	5.080	0	30	CKAC	
CCc1cccc([C@@H](C)CC)c1NC(=O)c1cccs1	139466	ZADVQXFGHKHGIR-LBPRGKRZSA-N	287.428	5.076	0	30	CKAC	
c1cc(NC2CCCCC2)ccc1NC1CCCCC1	5425371	AIMXDOGPMWDCDF-UHFFFAOYSA-N	272.436	5.176	0	30	CKAC	
C/C1=C/CC/C(C)=C\[C@H](O)[C@@H](C(C)C)CC/C(C)=C\CC1	223481085	HVZNIISBCURSMR-UUGJMWAGSA-N	290.491	5.813	0	30	CKAC	
c1ccc(CN2c3ccccc3Sc3ccccc32)cc1	5162347	HZZYXQYXUHBZJB-UHFFFAOYSA-N	289.403	5.490	0	30	CKAC	
CCCC(c1cc(C)cc(C)c1O)c1cc(C)cc(C)c1O	34499845	YQQAAUCBTNZUQQ-UHFFFAOYSA-N	298.426	5.263	0	30	CKAC	
CC[C@H](c1ccc(O)cc1)[C@H](CC)[C@@H](C)c1ccc(O)cc1	1600954	DUTFBSAKKUNBAL-VHKYSDTDSA-N	298.426	5.421	0	30	CKAC	in-man
C=CC(=O)OCCCCCCCCCCCC(C)C	34165406	WLRIOEJDMDJFIK-UHFFFAOYSA-N	268.441	5.273	0	30	CKAC	
CCCCCCC(=O)c1ccc2c(c1)Cc1ccccc1-2	2159220	RBZGMFXKCXXYOK-UHFFFAOYSA-N	278.395	5.411	0	30	CKAC	
CC(C)[C@H]1CC[C@H]2[C@H](CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1	96347132	KBAYQFWFCOOCIC-GNVSMLMZSA-N	292.507	5.274	0	30	CKAC	
Cc1csc(-c2ccccc2)c1-c1ccccc1	1038931	NSIPLDDXJRQZGT-UHFFFAOYSA-N	250.366	5.391	0	30	CKAC	
Clc1ccc(Sc2ccc(Cl)cc2Cl)cc1	6093167	VEJJRNAKABCDJC-UHFFFAOYSA-N	289.614	5.798	0	30	CKAC	
CCC[C@H]1CC=CC[C@@H]1CCCCCCCCC(=O)O	3645700	ZTQZZQKVYHVDSM-IRXDYDNUSA-N	280.452	5.574	0	30	CKAC	
Fc1cccc(-c2c(Cl)cc(Cl)cc2Cl)c1	199962394	FHVKGYDTPQUVQO-UHFFFAOYSA-N	275.537	5.453	0	30	CKAC	
C=C=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	90734353	QSDJIYUCUBTKOY-UXHICEINSA-N	278.524	7.157	0	30	CKAC	
CC[C@H](c1ccc(O)c(C)c1)[C@@H](CC)c1ccc(O)c(C)c1	1999323	PYWBJEDBESDHNP-HDICACEKSA-N	298.426	5.402	0	30	CKAC	in-man
CCCCCC(C)(C)SC(C)(C)CCCCC	143553382	XPWXJHSMVFIGHY-UHFFFAOYSA-N	258.515	6.437	0	30	CKAC	
c1ccc(C[C@H](Nc2ccccc2)c2cccs2)cc1	35329559	UBAXRSOZKIQZHA-KRWDZBQOSA-N	279.408	5.144	0	30	CKAC	
CSc1ccc(CC2=C(C)Cc3cc(F)ccc32)cc1	21986459	VNULXPFFMUXOBV-UHFFFAOYSA-N	284.399	5.120	0	30	CKAC	
CCc1cccc([C@H](C)CC)c1NC(=O)Nc1ccccc1	42785196	QLAMZYBMDVZUQR-CQSZACIVSA-N	296.414	5.407	0	30	CKAC	
CC/C=C\C/C=C\CCCCCCCCCCC(=O)OC	96334483	SQXLGHNKHZNVRT-UTOQUPLUSA-N	294.479	5.973	0	30	CKAC	
Cc1cc(Cl)cc2cc(-c3ccccc3)c(Cl)nc12	32099692	DPTKFLLDPDMHIX-UHFFFAOYSA-N	288.177	5.517	0	30	CKAC	
CCC[C@@H]1CC=CC[C@H]1CCCCCCCCC(=O)O	3645698	ZTQZZQKVYHVDSM-IAGOWNOFSA-N	280.452	5.574	0	30	CKAC	
CCCCCC[C@H]1C[C@H]1CCCCCCCC(=O)OC	14439107	LQYIDOFTTFCXEO-DLBZAZTESA-N	282.468	5.497	0	30	CKAC	
CCCCCCCCCOC(=O)[C@H](CC)CCCC	113599796	DPNHJKKWWDXLPW-MRXNPFEDSA-N	270.457	5.497	0	30	CKAC	
Clc1cc(Cl)c(NCC2CCCCC2)c(Cl)c1	20505198	NUQZKYIBVNTBHO-UHFFFAOYSA-N	292.637	5.639	0	30	CKAC	
Cc1cc(C2CCCCC2)c(O)c(C2CCCCC2)c1	4747016	RCALTZPFYQMVGL-UHFFFAOYSA-N	272.432	5.796	0	30	CKAC	
CCCCC[C@H](/C=C/c1ccccc1)OC(=O)CC(C)C	2598050	SORFRPFNERIKGZ-KAUXGEHWSA-N	288.431	5.238	0	30	CKAC	
CCCC[C@@H](c1ccccc1)P(=O)(OCC)OCC	2033752	YXYYZPDGOACFLV-HNNXBMFYSA-N	284.336	5.184	0	30	CKAC	
Clc1ccc(Sc2c(Cl)cncc2Cl)cc1	75898	KUNOGYPYHCVBIE-UHFFFAOYSA-N	290.602	5.193	0	30	CKAC	
CCCCC[C@@H](/C=C/c1ccccc1)OC(=O)CC(C)C	146757249	SORFRPFNERIKGZ-JKGDOXCYSA-N	288.431	5.238	0	30	CKAC	
Cc1ccsc1-c1ccc(-c2sccc2C)s1	2526444	WHYOCCAIRIMNPX-UHFFFAOYSA-N	276.451	5.822	0	30	CKAC	
Brc1ccc(-c2c[nH]c(-c3ccccc3)c2)cc1	38316480	LCICRFUIFZQWDE-UHFFFAOYSA-N	298.183	5.111	0	30	CKAC	
Oc1ccc(/C=C/c2ccccc2)cc1/C=C/c1ccccc1	1694886	CRPRNPDCERQCDS-NOVYJZLUSA-N	298.385	5.733	0	30	CKAC	
C[C@@H]1[C@@H]([BH-]2[C@H]3CCC[C@@H]2CCC3)C[C@H]2C[C@@H]1C2(C)C	2265339941	BPEQMJRMMHHHBE-KGPFBMBDSA-N	259.266	5.394	0	30	CKAC	
Cc1ccc(Cc2nc(-c3ccc(Cl)cc3)cs2)cc1	144862	OYGZXPYDKNFBIA-UHFFFAOYSA-N	299.826	5.363	0	30	CKAC	
C1CCCCCC2(CCCCC1)SCCS2	36468583	BSFZPGSAVXOWPF-UHFFFAOYSA-N	258.496	5.467	0	30	CKAC	
CCCC[C@H](CC)C(=O)OCC[C@H](C)CC(C)(C)C	33608554	UVKYEIOCJVCWNW-GJZGRUSLSA-N	270.457	5.208	0	30	CKAC	
CCCCCCC(C)(C)SC(C)(C)CCCCCC	141744235	CFFWXQAOJBSXMK-UHFFFAOYSA-N	286.569	7.218	0	30	CKAC	
CCO[C@]1(C)CCCC[C@H](C)/C=C\C=C(\C)CC1	141858206	IRLFTWWAUJGKFF-ICIDUHQBSA-N	250.426	5.274	0	30	CKAC	
CCCC/C=C\CCCCCCCC/C=C/CCO	33820544	QBNCGBJHGBGHLS-IYUNJCAYSA-N	266.469	5.792	0	30	CKAC	
C=C/C=C/c1ccc(C=C)c(C=C)c1/C=C/c1ccccc1	223765368	RMCJTQBFLGKYFS-OHGNNXCFSA-N	284.402	6.342	0	30	CKAC	
CCCCP(=O)(CCCC)Oc1cccc(C)c1	33868137	JVLSPVLQVCWVPD-UHFFFAOYSA-N	268.337	5.252	0	30	CKAC	
CC1=CC[C@H](CC[C@H](CO)[C@H]2CC=C(C)C2(C)C)C1(C)C	267324848	FATSIAZXFSKJQU-KZNAEPCWSA-N	290.491	5.360	0	30	CKAC	
c1ccc(N(c2ccccc2)c2cccc3ccccc23)cc1	21999307	FGGAOQTXQHKQOW-UHFFFAOYSA-N	295.385	6.310	0	30	CKAC	
Cc1nc(-c2ccc3c(c2)C(C)(C)CCC3(C)C)cs1	4390766	LSCSVJUMULOSMG-UHFFFAOYSA-N	285.456	5.468	0	30	CKAC	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@H](O)CCC[C@@]21C	26522805	NKZXENWRNSFQDO-PINIEARGSA-N	278.480	5.048	0	30	CKAC	in-vitro
COc1ccc(C2=CCCC[C@@H]2c2ccc(OC)cc2)cc1	32273092	MYSJZQLQZFGPNQ-HXUWFJFHSA-N	294.394	5.055	0	30	CKAC	
Cc1c(C(=O)c2ccccc2)oc2ccc3ccccc3c12	1043489	ZKNZFFSZGIOMNJ-UHFFFAOYSA-N	286.330	5.125	0	30	CKAC	
O=C1CCCCCCCCCCCCCCCCCC1	13429601	WCBYKNQJGAGAKS-UHFFFAOYSA-N	280.496	6.591	0	30	CKAC	
Clc1ccc(-c2csc(Nc3ccccc3)n2)cc1	17178128	UZQXZHWTESUSBX-UHFFFAOYSA-N	286.787	5.207	0	30	CKAC	
Fc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1	79274817	MJYUOSFVMTVESC-UHFFFAOYSA-N	275.537	5.453	0	30	CKAC	
CC[C@@H](c1ccc(O)c(C)c1)[C@@H](CC)c1ccc(O)c(C)c1	1999322	PYWBJEDBESDHNP-ROUUACIJSA-N	298.426	5.402	0	30	CKAC	in-man
C[C@@]12Cc3ccccc3C=C1c1c(ccc3ccccc13)N2	32271299	VVEZRQXIHPRUOM-OAQYLSRUSA-N	283.374	5.121	0	30	CKAC	
Cc1ccc(SCc2ccc(C(F)(F)F)cc2)cc1	120489	GDVHTTHIMVAGGT-UHFFFAOYSA-N	282.330	5.306	0	30	CKAC	
CC[C@H](c1ccc(O)cc1)[C@@H](CC)[C@H](C)c1ccc(O)cc1	103351804	DUTFBSAKKUNBAL-VOBQZIQPSA-N	298.426	5.421	0	30	CKAC	in-vitro
CCCC[C@@H](CC)COCOC[C@H](CC)CCCC	5514746	QPIWJVQXEMCELO-IAGOWNOFSA-N	272.473	5.410	0	30	CKAC	
C/C=C\C1CCC([C@H]2CC[C@H](CCCCC)CC2)CC1	263589930	ULZKWMBZCQZGMN-DZHLHFOTSA-N	276.508	6.756	0	30	CKAC	
CC(C)=CCC[C@H](C)CC[C@@H]1O[C@H](C)CC(C)(C)O1	6030698	GLPCRNNIZYRLPH-ARFHVFGLSA-N	268.441	5.079	0	30	CKAC	
CCc1cccc([C@H](C)CC)c1NC(=O)c1cccs1	139469	ZADVQXFGHKHGIR-GFCCVEGCSA-N	287.428	5.076	0	30	CKAC	
Clc1ccc(-c2csc(Nc3ccccc3)n2)s1	117755	ZXQVKHXNVHRVBD-UHFFFAOYSA-N	292.816	5.269	0	30	CKAC	
Clc1ccc2c(c1)Oc1cc(Cl)c(Cl)cc1O2	2009946	ZSIZNEVHVVRPFF-UHFFFAOYSA-N	287.529	5.545	0	30	CKAC	
CC(C)=CCC[C@H](C)CC[C@@H]1O[C@@H](C)CC(C)(C)O1	6037388	GLPCRNNIZYRLPH-HRCADAONSA-N	268.441	5.079	0	30	CKAC	
c1ccc(CN[C@@H]2C[C@H](c3ccccc3)c3ccccc32)cc1	1772820790	PGFSXHUFTYTVMO-FGZHOGPDSA-N	299.417	5.053	0	30	CKAC	
Oc1c(C2CCCC2)cc(C2CCCC2)c2c1CCCC2	33605067	MQMVHENDDKNOFQ-UHFFFAOYSA-N	284.443	5.586	0	30	CKAC	
CC(C)C1=CC2=C(CC1)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2	8436873	KEQXEEMBFONZBL-AZUAARDMSA-N	272.476	6.286	0	30	CKAC	biogenic,in-vitro
CCCC[C@H](CC)CSc1ccc(C(C)(C)C)cc1N	38602447	AVLSDPRGRUUKBD-AWEZNQCLSA-N	293.520	5.875	0	30	CKAC	
c1ccc(C(CCN2CCCCCC2)c2ccccc2)cc1	1482157	QSEKJQWRMSJZDE-UHFFFAOYSA-N	293.454	5.085	0	30	CKAC	in-man
C[C@H]1CC[C@@](C)(C(=O)[C@@]2(C)CC[C@@H](C)C2(C)C)C1(C)C	96334395	SXAAHJUYFJNVIY-SLDRDFCHSA-N	278.480	5.480	0	30	CKAC	
CCc1ccc(NC(=S)Nc2ccccc2C(C)C)cc1	98739	XLVQJYPINDUQRX-UHFFFAOYSA-N	298.455	5.181	0	30	CKAC	
c1csc(-c2nc(-c3cc4ccccc4o3)cs2)c1	119722	JWOJJHCDUXOMQA-UHFFFAOYSA-N	283.377	5.285	0	30	CKAC	
c1ccc(C[C@@H](Nc2ccccc2)c2cccs2)cc1	35329565	UBAXRSOZKIQZHA-QGZVFWFLSA-N	279.408	5.144	0	30	CKAC	
CC(C)CCCCCP(=O)(O)CCCCCC(C)C	2559012	GBNVBFGHGMAMDH-UHFFFAOYSA-N	290.428	5.690	0	30	CKAC	
C[C@@H]1CC(C)(C)c2cc(C(C)(C)CC(C)(C)C)c(O)cc21	33610795	VCGAWURZAAIEEA-CYBMUJFWSA-N	288.475	5.891	0	30	CKAC	
CC(=O)CC/C=C(\C)CCC[C@H](C)CCCC(C)C	143817248	CKJHJTOHWZLGFY-VAFHRPCXSA-N	266.469	5.935	0	30	CKAC	
CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21	134275	JIOHJGYNOGRAHG-UHFFFAOYSA-N	264.155	5.121	0	30	CKAC	
N#[N+]c1cc(Cl)ccc1Oc1ccc(Cl)cc1	6093140	ISYDNTIOEUUVFL-UHFFFAOYSA-N	266.107	5.270	0	30	CKAC	
Clc1ccc2oc3cc(Cl)c(Cl)cc3c2c1	5844684	NUNSNNOYACKRIK-UHFFFAOYSA-N	271.530	5.546	0	30	CKAC	
C[N+](C)(C)c1ccc(C=CC=CC=Cc2ccccc2)cc1	2555644	RHDOPAJODJADMB-UHFFFAOYSA-N	290.430	5.166	0	30	CKAC	
CCSc1nc(-c2ccccc2)ccc1-c1ccccc1	32272702	QQOOMLSDUAAWHR-UHFFFAOYSA-N	291.419	5.528	0	30	CKAC	
Cc1[nH]c2ccccc2c1Sc1ccc(Cl)cc1	149928	MILDNBLXSCWVMV-UHFFFAOYSA-N	273.788	5.281	0	30	CKAC	
Cc1cc(Cl)c2nc(-c3ccccc3)cc(Cl)c2c1	36075429	IQGWMLKBQLEFQG-UHFFFAOYSA-N	288.177	5.517	0	30	CKAC	
CC(C)[C@@]1(P(C)c2ccccc2)CCCC[C@@H]1C	223661323	ABACGYRMLCWNFZ-LUIZSJORSA-N	262.377	5.029	0	30	CKAC	
Clc1ccc(-c2csc(-c3ccsc3)n2)s1	117792	CXBOVCWOMUYYAW-UHFFFAOYSA-N	283.830	5.254	0	30	CKAC	
C=Cc1csc(Sc2cc(C=C)cs2)c1	115466499	SPZVQLQWHLXKEJ-UHFFFAOYSA-N	250.413	5.247	0	30	CKAC	
CSc1cc(-c2ccc(Cl)cc2)nc(C(C)(C)C)c1	79717	FOIJKAJSNQOUJI-UHFFFAOYSA-N	291.847	5.421	0	30	CKAC	
C=CC(=O)OCCCCCCCCCCCCC(C)C	34165861	YACHPXQPMALXFH-UHFFFAOYSA-N	282.468	5.663	0	30	CKAC	
Cc1cc2c(cc1C)CSC(c1cccs1)SC2	66935	QJBNIMGVNDABHF-UHFFFAOYSA-N	292.494	5.544	0	30	CKAC	
CCCCC/C=C\CCCCCCCOC(C)=O	14722578	VZGHIFSDFDWSOD-FPLPWBNLSA-N	254.414	5.027	0	30	CKAC	
CCCCCc1ccc(-c2cccc(F)c2F)cc1	66352101	PANPSUSDKWILEG-UHFFFAOYSA-N	260.327	5.365	0	30	CKAC	
CC(C)=CCC[C@H](C)CC[C@H]1O[C@@H](C)CC(C)(C)O1	6037390	GLPCRNNIZYRLPH-JYJNAYRXSA-N	268.441	5.079	0	30	CKAC	
Clc1ccc(Cc2nc(-c3ccccc3)cs2)cc1	144848	JAJCDUMVVZNPKI-UHFFFAOYSA-N	285.799	5.054	0	30	CKAC	
c1ccc(SCc2nc(-c3ccccc3)cs2)cc1	171224	BDBFAAHHWONIIG-UHFFFAOYSA-N	283.421	5.102	0	30	CKAC	
CC[C@H](C)Nc1ccc(N([C@H](C)CC)[C@H](C)CC)cc1	267329071	QPTPXMZPICHZRY-ARFHVFGLSA-N	276.468	5.300	0	30	CKAC	
CC(C)(C)CP(C1CCCCC1)C1CCCCC1	145352836	ZKUFXXCCBATDSS-UHFFFAOYSA-N	268.425	6.180	0	30	CKAC	
CC(C)[C@@]1(P(C)c2ccccc2)CCCC[C@H]1C	223661273	ABACGYRMLCWNFZ-OEQNEYKNSA-N	262.377	5.029	0	30	CKAC	
Cc1ccc(C)c2nc(Cl)c(-c3ccccc3)cc12	32099720	WIPZKOPVNQVYPK-UHFFFAOYSA-N	267.759	5.172	0	30	CKAC	
CC(C)CCCCCCN(CC(C)C)CC(C)C	38656426	ZVGMAEJCIAGEHJ-UHFFFAOYSA-N	255.490	5.207	0	30	CKAC	
CC[C@H](c1ccc(O)c(C)c1)[C@H](CC)c1ccc(O)c(C)c1	1481875	PYWBJEDBESDHNP-QZTJIDSGSA-N	298.426	5.402	0	30	CKAC	in-man
Oc1cc(O)c(C2CCCCC2)cc1C1CCCCC1	33609085	GYERJOGJSQRWET-UHFFFAOYSA-N	274.404	5.193	0	30	CKAC	
CCCC[C@H](CC)C(=O)OCCCCCCCC(C)C	115960976	FRWDKHJGBUEADF-KRWDZBQOSA-N	284.484	5.743	0	30	CKAC	
CC(C)CCCCCCCOP(O)Oc1ccccc1	34296042	WCWNCXRJLRUFQK-UHFFFAOYSA-N	298.363	5.298	0	30	CKAC	
ClC(Cl)=C(Cl)c1cccc(Cl)c1Cl	95670497	AUHKVLIZXLBQSR-UHFFFAOYSA-N	276.377	5.336	0	30	CKAC	
CC(C)CCCCCCCOC(=O)C[C@@H](C)CC(C)(C)C	5758202	KJMXWSCWFWQVEK-QGZVFWFLSA-N	298.511	5.989	0	30	CKAC	
Clc1cc(-c2ccccc2)nc2c(Cl)cccc12	36075411	LCALZLPOXOPUPM-UHFFFAOYSA-N	274.150	5.209	0	30	CKAC	
CC1=C(CC/C(C)=C/C=O)[C@@]2(C)CCCC(C)(C)[C@@H]2CC1	5457281	MXYNLAVXJVCXNM-DSTXGFKJSA-N	288.475	5.855	0	30	CKAC	
CC1CCC(CCOCCC2CCC(C)CC2)CC1	32150342	IDUAXNKQWGBLIL-UHFFFAOYSA-N	266.469	5.436	0	30	CKAC	
Cc1nc(-c2ccc(-c3ccccc3F)cc2)c(C)s1	111102	JXHKNPJMQYZVFK-UHFFFAOYSA-N	283.371	5.233	0	30	CKAC	
CC(C)(C)CC(C)(C)NSc1nc2ccccc2s1	33506338	XKIDASBNXGXGLR-UHFFFAOYSA-N	294.489	5.108	0	30	CKAC	
Cc1ccc(-c2ccc(-c3ccc(C)s3)nc2)s1	202602557	SAYAEEXTTXPCSV-UHFFFAOYSA-N	271.410	5.155	0	30	CKAC	
Clc1ccc(NCCCc2ccccc2)c(Cl)c1	21817728	JBJNAQTZCRRWCR-UHFFFAOYSA-N	280.198	5.038	0	30	CKAC	
C[C@@H]1[C@@H](B2[C@H]3CCC[C@@H]2CCC3)C[C@H]2C[C@@H]1C2(C)C	2265340024	VCDGSBJCRYTLNU-NEXGVSGLSA-N	258.258	5.662	0	30	CKAC	
Clc1cccc(Cl)c1CSc1cccs1	96447	MQVYBCYHOJDQIW-UHFFFAOYSA-N	275.225	5.347	0	30	CKAC	
CC(C)=CCC[C@H](C)CC[C@H]1O[C@H](C)CC(C)(C)O1	6030700	GLPCRNNIZYRLPH-XHSDSOJGSA-N	268.441	5.079	0	30	CKAC	
COc1ccc(-c2ccc(-c3ccc(OC)cc3)cc2)cc1	196416873	VBXMYYRFSXQGSU-UHFFFAOYSA-N	290.362	5.038	0	30	CKAC	
Cc1ccsc1-c1sccc1-c1cccs1	96341821	DKFSYIWSYXHGRB-UHFFFAOYSA-N	262.424	5.514	0	30	CKAC	
C/C1=C/C=C(/C(C)C)[C@@H](O)C/C(C)=C\CC/C(C)=C\CC1	33955292	YADVRLOQIWILGX-FQRHUOSTSA-N	288.475	5.733	0	30	CKAC	
c1ccc(N[C@@H]2C[C@@H](c3ccccc3)c3ccccc32)cc1	1772820781	DQDGFDBZXINZPY-LEWJYISDSA-N	285.390	5.375	0	30	CKAC	
c1ccc(N[C@H]2C[C@H](c3ccccc3)c3ccccc32)cc1	1772820783	DQDGFDBZXINZPY-RTWAWAEBSA-N	285.390	5.375	0	30	CKAC	
Cc1c(C)c(C)c(C(=O)c2ccc(Cl)cc2)c(C)c1C	137360	FTHKOQJCBPQJGR-UHFFFAOYSA-N	286.802	5.113	0	30	CKAC	
Clc1cc(Cl)c2oc3c(Cl)cccc3c2c1	5845561	GTKURBTWZFQHHY-UHFFFAOYSA-N	271.530	5.546	0	30	CKAC	
CCCCCCSc1cc2ccccc2s1	32206505	RJWQZTCYMCCUSL-UHFFFAOYSA-N	250.432	5.574	0	30	CKAC	
Cc1c(C2CCCC2)cc(C(C)C)c(O)c1C1CCCC1	33611456	VOPQGBODWYLZQY-UHFFFAOYSA-N	286.459	6.139	0	30	CKAC	
Oc1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1	6093094	PWJFMODCCVSDJZ-UHFFFAOYSA-N	289.545	5.145	0	30	CKAC	
Cc1ccc(Cl)c2cc(-c3ccccc3)c(Cl)nc12	32099722	NZIUGQCWYQNGRF-UHFFFAOYSA-N	288.177	5.517	0	30	CKAC	
Clc1c(Br)ccc2oc3ccccc3c12	6117836	QNOATYJSPILKHO-UHFFFAOYSA-N	281.536	5.002	0	30	CKAC	
CCCCc1ccc(O)c(CCCC)c1CCCC	5832002	QQGRFMIMXPWKPM-UHFFFAOYSA-N	262.437	5.420	0	30	CKAC	
CC[C@@](C)(S[C@](C)(CC)c1ccccc1)c1ccccc1	604971578	OVKLGRBFBGCCBI-WOJBJXKFSA-N	298.495	6.370	0	30	CKAC	
CC1(C)CC(C)(C)c2c1cc(O)c1c2C(C)(C)CC1(C)C	5762161	QZWNGYFKEJRJAG-UHFFFAOYSA-N	286.459	5.310	0	30	CKAC	
COc1ccc(C2=CCCC[C@H]2c2ccc(OC)cc2)cc1	32273090	MYSJZQLQZFGPNQ-FQEVSTJZSA-N	294.394	5.055	0	30	CKAC	
CCCc1ccccc1NCc1cccc2ccccc12	1042198	PWJCIRQXGRSXJN-UHFFFAOYSA-N	275.395	5.404	0	30	CKAC	
Oc1cccc(C2CCCCC2)c1CCc1ccccc1	33638578	FNJNNXUJEGCWID-UHFFFAOYSA-N	280.411	5.225	0	30	CKAC	
c1ccc(CN[C@H]2C[C@@H](c3ccccc3)c3ccccc32)cc1	1772820791	PGFSXHUFTYTVMO-VXKWHMMOSA-N	299.417	5.053	0	30	CKAC	
CC/C=C/CCCCCCCCO[C@H]1CCCCO1	34239412	AVVCELTYKVUTOC-REMYHPOOSA-N	268.441	5.227	0	30	CKAC	
CC1=C(C)c2cc3sc4ccccc4c3cc2CC1	32266959	DWZANHHMIJZZDO-UHFFFAOYSA-N	264.393	5.794	0	30	CKAC	
CCc1cccc2cc(-c3ccccc3)c(Cl)nc12	32099741	BYGUFNMKARNEFZ-UHFFFAOYSA-N	267.759	5.118	0	30	CKAC	
Cc1c(Cl)cc(C(C)(C)C)c(Cl)c1Cl	111491020	NXRBRXDRSZQRQH-UHFFFAOYSA-N	251.584	5.253	0	30	CKAC	
C1CCCCCCCCNCCCCCCCC1	96331059	JYJWPXDYSGARNH-UHFFFAOYSA-N	253.474	5.441	0	30	CKAC	
Cc1cc(C)c(-c2c(-c3c(C)cc(C)cc3C)c2=O)c(C)c1	2510092	LXCSCXXFUGZMQN-UHFFFAOYSA-N	290.406	5.107	0	30	CKAC	
CCCC[C@H](CC)COCOC[C@@H](CC)CCCC	5515100	QPIWJVQXEMCELO-IRXDYDNUSA-N	272.473	5.410	0	30	CKAC	
CSc1c(-c2ccc(Cl)cc2)[nH]c2ccccc12	108809	VLRGRBLXZHZIII-UHFFFAOYSA-N	273.788	5.210	0	30	CKAC	
CC/C=C/CCCCCCCCCCO[C@H]1CCCCO1	5761889	FLWVGSJSYVWGTC-GNAXCBTBSA-N	296.495	6.007	0	30	CKAC	
C[C@H](Cc1ccccc1)c1ccc(Nc2ccccc2)cc1	33638497	KCCZEHRZIJVJCU-QGZVFWFLSA-N	287.406	5.776	0	30	CKAC	
CCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12	38439451	YJCSYGCYBUOJMI-UHFFFAOYSA-N	288.394	5.581	0	30	CKAC	
c1ccc(Sc2ccccc2Sc2ccccc2)cc1	5934142	GXYUTKVRTNINRK-UHFFFAOYSA-N	294.444	5.989	0	30	CKAC	
CC(C)(C)c1ccc(O)c(C2C3CC4CC(C3)CC2C4)c1	140982603	CRLSMUVZXSPRHX-UHFFFAOYSA-N	284.443	5.229	0	30	CKAC	
CCC[C@H]1CC=CC[C@H]1CCCCCCCCC(=O)O	3645697	ZTQZZQKVYHVDSM-DLBZAZTESA-N	280.452	5.574	0	30	CKAC	
C[C@H](c1ccccc1)c1cc2c(cc1O)C(C)(C)CC2(C)C	33611104	QEHZZXVKRGIJPX-CQSZACIVSA-N	294.438	5.503	0	30	CKAC	
CC/C=C\C/C(O)=C\C/C=C\CCCCCCCC(=O)O	100597171	KXDAYPAVGDRBSK-FTUWZNSISA-N	294.435	5.546	0	30	CKAC	
CCCC[C@H](CC)CNc1ccc2ccccc2c1	5139101	PEIBVKBWHHZYQC-HNNXBMFYSA-N	255.405	5.468	0	30	CKAC	
COc1ccc(-c2nc(-c3ccc(C)cc3C)cs2)cc1	172046	UTCMPKMDMYUBEE-UHFFFAOYSA-N	295.407	5.103	0	30	CKAC	
CC(=O)CC/C=C(\C)CCC[C@@H](C)CCCC(C)C	143817451	CKJHJTOHWZLGFY-YKBBIGDRSA-N	266.469	5.935	0	30	CKAC	
CC(C)=CCC/C(C)=C/COC/C=C(\C)CCC=C(C)C	33955153	XWRJRXQNOHXIOX-IWGRKNQJSA-N	290.491	6.388	0	30	CKAC	
CCCC[C@@H](S[C@H](CCCC)C(C)C)C(C)C	238790262	XYMLCAUZNIMTNH-HZPDHXFCSA-N	258.515	6.149	0	30	CKAC	
Cc1cc2c(cc1C)CSC1(CCCC[C@@H]1C)SC2	2160526	CLNWZMYUJHPELU-AWEZNQCLSA-N	292.513	5.690	0	30	CKAC	
CCCC/C=C/CCCCCCCCCC(=O)O	13546051	JGMYDQCXGIMHLL-AATRIKPKSA-N	254.414	5.328	0	30	CKAC	endogenous,in-man
Clc1sc2ccccc2c1CSc1ccccc1	2151297	BGZTYPNVSTXSAQ-UHFFFAOYSA-N	290.840	5.847	0	30	CKAC	
CCCCSc1nc(-c2ccc(C)cc2)cs1	196419941	ZGQZTXKJVDUQOW-UHFFFAOYSA-N	263.431	5.011	0	30	CKAC	
C[C@H]1CC(C)(C)c2c1nc1ccccc1c2-c1ccccc1	4307300	CQNMVQZZQAOJHV-AWEZNQCLSA-N	287.406	5.687	0	30	CKAC	
Clc1cc2oc3c(Cl)cccc3c2cc1Cl	5845549	CPMGJTLNRBIKQM-UHFFFAOYSA-N	271.530	5.546	0	30	CKAC	
c1ccc2cc(CNCc3cccc4ccccc34)ccc2c1	4343360	NKOBJVWGQSDPED-UHFFFAOYSA-N	297.401	5.283	0	30	CKAC	
CC(C)=CCCC1=CC[C@](C)(C(=O)OCC(C)C)CC1	5759343	CBAABHLYEHHMIM-SFHVURJKSA-N	278.436	5.049	0	30	CKAC	
Cc1ccc(SCCC(=O)c2ccc(Cl)s2)cc1	172472	IQHOBCAHUNHEDF-UHFFFAOYSA-N	296.844	5.075	0	30	CKAC	
Cc1c2c(ccc3ccccc32)nc2ccc3ccccc3c12	33824463	FWWCEHRBGXZGJX-UHFFFAOYSA-N	293.369	6.003	0	30	CKAC	
CC1(C)SC2(C)CC(C)(S1)SC(C)(C)S2	32137466	PONGNTWWNQTAGX-UHFFFAOYSA-N	280.549	5.241	0	30	CKAC	
CCCC[C@H](CC)COCOC[C@H](CC)CCCC	31320243	QPIWJVQXEMCELO-CALCHBBNSA-N	272.473	5.410	0	30	CKAC	
CNc1ccc2ccccc2c1-c1c(N)ccc2ccccc12	575629793	SNDHBKHOJVXISS-UHFFFAOYSA-N	298.389	5.284	0	30	CKAC	
CC/C=C/[C@]1(CCC)N=C(C)C(CCC)=C1CCC	223764469	XGLPLQVGERADKH-MDNBWPLSSA-N	261.453	5.863	0	30	CKAC	
Clc1cc(Cl)c2c(Cl)c(Cl)ccc2c1	111354906	OVAYDYKVLHHIDQ-UHFFFAOYSA-N	265.954	5.453	0	30	CKAC	
CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C=C2	13302909	NCHINJPZLGMLCY-AZUAARDMSA-N	284.443	5.626	0	30	CKAC	endogenous,in-man
Clc1ccc(C=Cc2nc3ccccc3[nH]2)c(Cl)c1	2265276949	ZUMIBXPTGMOQDK-UHFFFAOYSA-N	289.165	5.040	0	30	CKAC	
Cc1csc(-c2sccc2-c2cccs2)c1C	95496369	FCZAIOPYZMDGEN-UHFFFAOYSA-N	276.451	5.822	0	30	CKAC	
O=C(O)c1ccc2ccccc2c1-c1cccc2ccccc12	21298426	DMWVMIJYUWUJBM-UHFFFAOYSA-N	298.341	5.358	0	30	CKAC	
CCCC[C@H](S[C@@H](CCCC)C(C)C)C(C)C	238790261	XYMLCAUZNIMTNH-HOTGVXAUSA-N	258.515	6.149	0	30	CKAC	
Clc1ccc(CCCOCCCC2CCCCC2)cc1	575440635	ZKNSJZSILFWRSQ-UHFFFAOYSA-N	294.866	5.650	0	30	CKAC	
Clc1ccc(-c2csc(Cc3ccccc3)n2)cc1	144840	HHSXVAISQLWGDI-UHFFFAOYSA-N	285.799	5.054	0	30	CKAC	
CC[C@H](c1ccc(O)cc1)[C@@H](CC)[C@@H](C)c1ccc(O)cc1	3875596	DUTFBSAKKUNBAL-PNHOKKKMSA-N	298.426	5.421	0	30	CKAC	in-man
CCCO[C@@]1(C)CC[C@]23C[C@H]1C(C)(C)[C@@H]2CC[C@H]3C	238790748	TUDJGTBGFVLELQ-CFVWQIKISA-N	264.453	5.044	0	30	CKAC	
COC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	38273826	RWFOWORQUNKNLT-IUBLYSDUSA-N	278.436	5.359	0	30	CKAC	
O=C1CCCCCCCCCCCCCCCC1	5189332	KBQDZEMXPBDNGH-UHFFFAOYSA-N	252.442	5.811	0	30	CKAC	biogenic
CCCCC[Si](C)(C)[C@@H](C)/C=C/[Si](C)(C)C	195805803	HVYQTJGDZZCIBG-CMPYXILNSA-N	256.582	5.709	0	30	CKAC	
c1ccc(-c2cc3ccccn3c2-c2ccccc2)cc1	5934551	YYXUAUNEFIARAF-UHFFFAOYSA-N	269.347	5.273	0	30	CKAC	
CC[C@H](C)c1ccc(O)c([C@H](C)CC)c1[C@@H](C)CC	33506158	PIHPRZNPMVNXGQ-MELADBBJSA-N	262.437	5.933	0	30	CKAC	
CC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)OC	34063880	JOSZZTLGHRSLOI-OHPTUDJMSA-N	290.447	5.525	0	30	CKAC	
Cc1cc(C(C)(C)C)c(OC(=O)C(C)C)c(C(C)(C)C)c1	2570616	POXLYVNBRJONSG-UHFFFAOYSA-N	290.447	5.151	0	30	CKAC	
CCCCc1nc2ccc(-c3ccccc3)cc2s1	32254773	KWYBNADSAZOIIK-UHFFFAOYSA-N	267.397	5.306	0	30	CKAC	
Oc1c(C2CCCCCCC2)cccc1C1CCCC1	33610976	SPYCTJYQSHLVPR-UHFFFAOYSA-N	272.432	5.878	0	30	CKAC	
CCCCCCP(C1CCCCC1)C1CCCCC1	111896739	MESBJEBWWDYMSJ-UHFFFAOYSA-N	282.452	6.714	0	30	CKAC	
Fc1ccccc1-c1c(Cl)cc(Cl)cc1Cl	199897022	WITQXOAWBIKPHB-UHFFFAOYSA-N	275.537	5.453	0	30	CKAC	
CC1=CCCc2cc3c(sc4ccccc43)c(C)c21	32266960	LBPXADCQANMOHE-UHFFFAOYSA-N	264.393	5.712	0	30	CKAC	
CC(C)CCCCCCCOC(=O)C[C@H](C)CC(C)(C)C	5758243	KJMXWSCWFWQVEK-KRWDZBQOSA-N	298.511	5.989	0	30	CKAC	
CC1=C(C/C=C(C)/C=C/C=C(\C)C=O)C(C)(C)CCC1	34095792	QZDNGQHXXIMLFS-XBFPUDCUSA-N	272.432	5.551	0	30	CKAC	
Cc1ccccc1/C=C/C=C/C=C/c1ccccc1C	63607825	QXHUVSSVWUFDQV-REYFNOPDSA-N	260.380	5.586	0	30	CKAC	
CC1=CC[C@H](CC[C@@H](CO)[C@H]2CC=C(C)C2(C)C)C1(C)C	267324850	FATSIAZXFSKJQU-RCCFBDPRSA-N	290.491	5.360	0	30	CKAC	
CCCCCCP(CCCCCC)c1ccccc1	71609280	MRCWFLVFFDEGGJ-UHFFFAOYSA-N	278.420	5.954	0	30	CKAC	
O=C1c2cc(Cl)ccc2-c2ccc(Cl)c3cccc1c23	6094255	CWOMZMMYXCMUCI-UHFFFAOYSA-N	299.156	5.358	0	30	CKAC	
CCCC[C@H](CC)C(=O)OCC[C@@H](C)CC(C)(C)C	33608550	UVKYEIOCJVCWNW-CABCVRRESA-N	270.457	5.208	0	30	CKAC	
CC(C)=CCCC1=CCC[C@](C)(C(=O)OCC(C)C)C1	5759353	MWSFCHQEVONRLO-SFHVURJKSA-N	278.436	5.049	0	30	CKAC	
Cc1ccc2nc(-c3ccc(-c4ccccc4)s3)cn2c1	154216	FTVDIGOJIWAQRQ-UHFFFAOYSA-N	290.391	5.038	0	30	CKAC	
Cc1cc(Oc2ccc(Cl)cc2C)c2ccccc2n1	167651	IFABZBVOMHYQCI-UHFFFAOYSA-N	283.758	5.297	0	30	CKAC	
Clc1ccc(-c2cc(Cl)cc(Cl)c2)cc1	2007780	SYSBNFJJSJLZMM-UHFFFAOYSA-N	257.547	5.314	0	30	CKAC	in-vitro
c1ccc(Cc2ccc3oc4ccccc4c3c2)cc1	95935087	PPEMUKPVSUNUMG-UHFFFAOYSA-N	258.320	5.177	0	30	CKAC	
Cc1ccc(-c2csc(-c3ccccc3)n2)c(C)c1	111335	HPLQODZXFUKAKH-UHFFFAOYSA-N	265.381	5.094	0	30	CKAC	
CC(C)(C)CCCCCCCCCCCC(=O)O	4322034	WPAIKZNPOIBQQC-UHFFFAOYSA-N	256.430	5.408	0	30	CKAC	biogenic
CC(C)=CCCC1=CCC[C@@](C)(C(=O)OCC(C)C)C1	5759344	MWSFCHQEVONRLO-GOSISDBHSA-N	278.436	5.049	0	30	CKAC	
CCCC[C@H](S[C@H](CCCC)C(C)C)C(C)C	238790260	XYMLCAUZNIMTNH-IYBDPMFKSA-N	258.515	6.149	0	30	CKAC	
CCc1ccc(C(=CCl)c2ccc(CC)cc2)cc1	90415508	IOEHNKQKPGDHFA-UHFFFAOYSA-N	270.803	5.439	0	30	CKAC	
CCCCCc1ccc(-c2ccc(OCC)cc2)cc1	5821144	KOAUFWIBJVYJHF-UHFFFAOYSA-N	268.400	5.485	0	30	CKAC	
Clc1cccc2c1oc1c(Cl)ccc(Cl)c12	5845530	XDQRWSUJOURTHK-UHFFFAOYSA-N	271.530	5.546	0	30	CKAC	
Clc1ccc(Cl)c(Oc2ccccc2)c1Cl	34410308	RQSRPDGSUDRYLH-UHFFFAOYSA-N	273.546	5.439	0	30	CKAC	
Cc1ccc(-c2ccc(C)c(Cl)c2)cc1Cl	171649	UEUCSNHCINRLEQ-UHFFFAOYSA-N	251.156	5.277	0	30	CKAC	
Clc1cc(Cl)c2c(Cl)ccc(Cl)c2c1	90484295	VFTLNRFRXWCJJK-UHFFFAOYSA-N	265.954	5.453	0	30	CKAC	
CC(C)c1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1	204970441	PRSBJCSZFUTPCV-UHFFFAOYSA-N	298.769	5.237	0	30	CKAC	
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@@]1(C)CC2	136846964	UDWZDIJJZALZPA-RBZZARIASA-N	290.491	5.170	0	30	CKAC	
CCCCC/C=C\C/C=C\CC/C=C/CCCC(=O)O	38816279	HXQHFNIKBKZGRP-OXXZWVFOSA-N	278.436	5.661	0	30	CKAC	in-vitro
CC(C)CCCCCCCOC(=O)CCCCCC(C)C	38656992	KNFLPSSGNFAMDP-UHFFFAOYSA-N	298.511	6.133	0	30	CKAC	
Cc1cccc(Cl)c1Cc1cccc(Cl)c1Cl	98090180	PZEKTLOOCCCQFJ-UHFFFAOYSA-N	285.601	5.546	0	30	CKAC	
CCOCc1c2ccccc2cc2c1ccc1ccccc12	5650762	ASMAJOAIHOKWTI-UHFFFAOYSA-N	286.374	5.683	0	30	CKAC	
Cc1cc(C)c(O)c(C(c2cc(C)cc(C)c2O)C(C)C)c1	6069686	SZAQZZKNQILGPU-UHFFFAOYSA-N	298.426	5.119	0	30	CKAC	biogenic
Cc1cc(Oc2ccc(Cl)c(C)c2)c2ccccc2n1	167631	RZEDKPHPSXMOMY-UHFFFAOYSA-N	283.758	5.297	0	30	CKAC	
CC(C)(C)c1ccc(C=Cc2nc3ccccc3o2)cc1	2265279188	DGWFURDHTNNGCQ-UHFFFAOYSA-N	277.367	5.296	0	30	CKAC