smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
c1ccc(-c2cc3cc4c(cc3[nH]2)Oc2ccccc2O4)cc1	2024570	LHLBKRJKFYTUSJ-UHFFFAOYSA-N	299.329	5.733	0	40	CKAB	
C1=C2[C@H](CCC1)C1(CCCCC1)O[C@@H]1CCCC[C@H]21	4027038	IMFLUMXQDKOHDN-IXDOHACOSA-N	260.421	5.005	0	40	CKAB	biogenic
C1=C2[C@H]3CCCC[C@@H]3O[C@@H](c3ccccc3)[C@@H]2CCC1	12652517	LPIUFHIVFBMKNS-YRXWBPOGSA-N	268.400	5.043	0	40	CKAB	
c1ccc(Nc2ccc3oc4ccccc4c3c2)cc1	117468443	IABICDIEOYDAFF-UHFFFAOYSA-N	259.308	5.330	0	40	CKAB	
Cc1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1Cl	226249468	IBDBHGNWCJIRPA-UHFFFAOYSA-N	292.769	5.345	0	40	CKAB	
CCCCCc1ccc(C(=O)[C@@H](CC)c2ccccc2)cc1	575358795	DMRANMOKQFJNJU-FQEVSTJZSA-N	294.438	5.796	0	40	CKAB	
Cc1ccc(S/C=C\Sc2ccc(C)cc2)cc1	16891773	KZQYIMSRTSEVAV-QXMHVHEDSA-N	272.438	5.659	0	40	CKAB	
CC1=NN(c2ccccc2)[C@@H](C2=C(C)CCCC2(C)C)C1	185822	DQTBDIZFJXQAHL-QGZVFWFLSA-N	282.431	5.168	0	40	CKAB	
CC(C)CCC[C@H](C)CC[C@@H]1C[C@@H](C)CC[C@H]1C	95887525	XHVBQPDSEXIKTL-WNRNVDISSA-N	252.486	6.301	0	40	CKAB	
CC(C)(C)c1ccc2oc(Cc3ccccc3Cl)nc2c1	199797461	LRKXFWBQTIDBRA-UHFFFAOYSA-N	299.801	5.370	0	40	CKAB	
c1ccc(C(c2ccccc2)c2nc3ccccc3o2)cc1	5850097	FJZMMHGMSGFCDU-UHFFFAOYSA-N	285.346	5.008	0	40	CKAB	
CC[C@@H](C)NCc1ccc(-c2cc(Cl)ccc2Cl)o1	7524496	XUKHGZLQOTUOIE-SNVBAGLBSA-N	298.213	5.142	0	40	CKAB	
CCC(C)(C)c1ccc(Oc2ccc(Cl)cc2N)cc1	14629407	HMMMOOSRZBLVQV-UHFFFAOYSA-N	289.806	5.402	0	40	CKAB	
Cc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1N	14630868	HKSGSPNLRAOKHO-UHFFFAOYSA-N	275.351	5.037	0	40	CKAB	
CCCCc1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1	95916129	HBOXVNUXQXJQQT-UHFFFAOYSA-N	290.765	5.053	0	40	CKAB	
c1csc(-c2ccc3ccc(-c4cccs4)cc3c2)c1	343204	IKQMOCVKGJWKPS-UHFFFAOYSA-N	292.428	6.297	0	40	CKAB	
CN(C)Cc1ccccc1Sc1cccc2ccccc12	346635	DGZUNQTZDDPLAE-UHFFFAOYSA-N	293.435	5.053	0	40	CKAB	
Cc1cc(C)cc(NC(=O)c2ccccc2SC(C)C)c1	8498501	RIUHXRVWLMHUBG-UHFFFAOYSA-N	299.439	5.056	0	40	CKAB	
Clc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1	62561866	ULSWANZAGGRFIT-UHFFFAOYSA-N	298.556	5.455	0	40	CKAB	
C[C@H](CC[C@H](C(=O)O)[C@H](C)CC(C)(C)C)CC(C)(C)C	100960036	QBTIHZIVENIGSW-KFWWJZLASA-N	284.484	5.612	0	40	CKAB	in-vitro
CCCC[C@@H](CC)C(=O)c1ccc2cc(OC)ccc2c1	110174377	GLABEAWUOOPTOO-CQSZACIVSA-N	284.399	5.248	0	40	CKAB	
Cc1cc(-c2nc3cc(Cl)ccc3o2)ccc1Cl	216734036	ZFRLHUBXMVYMSB-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
CCCCC/C=C/C=C/CCCCCCCCCC(C)=O	2061000553	ZDFGIXVQWGSUCF-XBLVEGMJSA-N	292.507	6.779	0	40	CKAB	
c1ccc(SC(c2ccccc2)c2ccccc2)cc1	1653038	NZCJEIWXYAERBL-UHFFFAOYSA-N	276.404	5.568	0	40	CKAB	
Cc1ccc(C)n1CCCCCCCn1c(C)ccc1C	1682175	IFFWZUKOOXHLTQ-UHFFFAOYSA-N	286.463	5.174	0	40	CKAB	
c1ccc2c3c(ccc2c1)-c1[nH]c2ccccc2c1CC3	1719993	DBPZRZKWOVSANT-UHFFFAOYSA-N	269.347	5.087	0	40	CKAB	
O=C1C[C@@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21	6116741	AFIAHUCZUURHQW-FQEVSTJZSA-N	298.385	5.266	0	40	CKAB	
CCc1ccccc1Nc1c2c(nc3ccccc13)CCC2	6388228	LTBKVMKFTFLKPO-UHFFFAOYSA-N	288.394	5.030	0	40	CKAB	
Clc1ccc(-c2csc(-c3ccccc3)n2)s1	7736699	QRRRLXORTRYKJU-UHFFFAOYSA-N	277.801	5.192	0	40	CKAB	
CCN(C=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C	358064	FNIPWWGPKKQYNX-UHFFFAOYSA-N	275.436	5.040	0	40	CKAB	
Nc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl	6092009	SOOLDKUMSVNBIW-UHFFFAOYSA-N	288.561	5.021	0	40	CKAB	
CC[C@@H](C)NCc1ccc(-c2ccc(Cl)cc2Cl)o1	7539015	QXRRHNJNCZTLER-SNVBAGLBSA-N	298.213	5.142	0	40	CKAB	
C[C@H]1C[P@@](=O)(Cc2ccccc2)C(c2ccccc2)=C1O	31738634	ZXKJVRMJPIZDPP-LHSJRXKWSA-N	298.322	5.126	0	40	CKAB	
Clc1ccc(Cc2nc3c(ccc4ccccc43)o2)cc1	73638800	FJAORIFTZJIZSC-UHFFFAOYSA-N	293.753	5.225	0	40	CKAB	
CC[C@@H](C(=O)c1ccccc1C(C)C)c1ccccc1	380324194	PAAOQBXJCLFAPA-MRXNPFEDSA-N	266.384	5.187	0	40	CKAB	
Clc1ccc(-c2ccccc2Cl)c(Cl)c1	2007998	YKKYCYQDUUXNLN-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	biogenic,in-vitro
Cc1ccc(-c2cc(-c3ccc(C)c(C)c3)on2)cc1C	2733251	ORGOORYNCHEKEE-UHFFFAOYSA-N	277.367	5.242	0	40	CKAB	
Cc1ccc2nc(-c3ccc(C(C)C)cc3)sc2c1	45923458	IEYGRRYCLOGOEJ-UHFFFAOYSA-N	267.397	5.395	0	40	CKAB	
CC[C@H](C(=O)c1cccc(C(C)(C)C)c1)c1ccccc1	575357505	HQBVRSBIOXSPHL-SFHVURJKSA-N	280.411	5.361	0	40	CKAB	
Cc1ccc(NC(=S)Nc2c(C)cccc2C(C)C)cc1	13812428	CYXQCACBBJQZCM-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
Clc1cccc(Nc2ccnc3cc(Cl)ccc23)c1	984081	BJYKYCBKZVSQIU-UHFFFAOYSA-N	289.165	5.285	0	40	CKAB	
CCCC(CCC)C(=O)c1c(C)c(C)cc(C)c1C	211778292	ZNGGEMLYRFNMDI-UHFFFAOYSA-N	260.421	5.319	0	40	CKAB	
CC[C@H](C)c1ccc(NC(=O)c2ccc(C)c(C)c2)cc1	288378	AKCDTCFDNBWYFM-ZDUSSCGKSA-N	281.399	5.069	0	40	CKAB	
CCO[P@]1(=O)C=C(C(C)(C)C)O[C@@H]1c1ccc(F)cc1	552177	JAAWVWNOKHLAMV-VBKZILBWSA-N	298.294	5.057	0	40	CKAB	
FC(F)(F)c1ccc2scc(Cl)c2c1Cl	228972685	NWDBAYYVHWVKGS-UHFFFAOYSA-N	271.090	5.227	0	40	CKAB	
Clc1ccc(Sc2cnc(-c3ccccc3)o2)cc1	28294865	RPHPVWBHUMHCBI-UHFFFAOYSA-N	287.771	5.146	0	40	CKAB	
C(/C=C\c1ccccc1)=C/C=C/C=C\c1ccccc1	83252752	ZENGMMQJMCPHTK-AJCQSGKSSA-N	258.364	5.526	0	40	CKAB	
CC(C)=C1[C@H]2C=C[C@H]1c1cc3c(cc12)[C@@H]1C=C[C@H]3C1=C(C)C	104229256	RCZIGGIOCBOELC-YHUYYLMFSA-N	286.418	5.861	0	40	CKAB	
CCC(CC)C(=O)c1ccc(-c2ccccc2)c(F)c1	575357311	FTVHLVIRLOWBQC-UHFFFAOYSA-N	270.347	5.112	0	40	CKAB	
CCCCC[C@@H](CC)OC(=O)Nc1cccc2ccccc12	5783276	MBYUYWKRELXBFD-MRXNPFEDSA-N	299.414	5.747	0	40	CKAB	
Cc1ccc(SCc2ccc(Cl)cc2Cl)cc1	58835199	OHUJCBDICFJXAH-UHFFFAOYSA-N	283.223	5.594	0	40	CKAB	
c1ccc(CSc2cccc3ccccc23)cc1	144918321	DCDUWZAHMMXKRE-UHFFFAOYSA-N	250.366	5.132	0	40	CKAB	
C[C@H]1C[C@@H](c2ccc(Cl)cc2)Sc2ccccc2N1	361687	DBZQIUDMWHINEO-ZBEGNZNMSA-N	289.831	5.378	0	40	CKAB	
Fc1cccc(Oc2ccc(Cl)cc2)c1C(F)F	575629457	XZPGCPUKAWJTGS-UHFFFAOYSA-N	272.653	5.209	0	40	CKAB	
C[C@H]1c2ccccc2[C@@H](C)c2cc(F)c3ccccc3c21	1692840	YBVNOGZXOWMIIN-OLZOCXBDSA-N	276.354	5.596	0	40	CKAB	
C(=C/c1nc2cc(-c3ccccc3)ccc2o1)\c1cccnc1	5701318	SBJLTXQRXPJONP-DHZHZOJOSA-N	298.345	5.060	0	40	CKAB	
CCc1c(C)c2cc3c(C(C)(C)C)coc3c(C)c2oc1=O	489622	RENNUSZUAOAXDG-UHFFFAOYSA-N	298.382	5.016	0	40	CKAB	biogenic
CCCCC/C(=C\C=C\c1ccc(Cl)cc1)CN(C)C	17064693	BLYNQUOBAKKRNB-ZISDRBPRSA-N	291.866	5.422	0	40	CKAB	
C[C@@H](CC(=O)c1cccc(F)c1Cl)CC(C)(C)C	575361408	BCUFCAXXRWPNMW-JTQLQIEISA-N	270.775	5.124	0	40	CKAB	
CCCC(C)(C)c1cc(OC)c(C(C)(C)CCC)cc1O	2556805	MYGNMZZLRWDFID-UHFFFAOYSA-N	292.463	5.556	0	40	CKAB	
Fc1cccc(-c2nc(-c3c[nH]c4ccccc34)cs2)c1	24033933	OCSUHJOWVJRQFG-UHFFFAOYSA-N	294.354	5.098	0	40	CKAB	
c1ccc([C@@H]2C[C@H](c3ccccc3)[C@@H](c3ccccc3)N2)cc1	33921814	GUWDVBGTMKIQDY-BHIFYINESA-N	299.417	5.246	0	40	CKAB	
CC(C)c1ccc2oc(-c3cccc(Cl)c3)nc2c1	62541691	BZOVZEQJDCHVNH-UHFFFAOYSA-N	271.747	5.272	0	40	CKAB	
CCC[C@H](C)c1ccc2oc(-c3ccc(C)c(N)c3)nc2c1	570188	KTSSUWRMIHIJDH-LBPRGKRZSA-N	294.398	5.289	0	40	CKAB	
Clc1cc(Cl)cc(-c2cccc(Cl)c2Cl)c1	2526161	IOPBNBSKOPJKEG-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
Cc1cccc(COc2ccc(-c3ccccc3)c(F)c2)c1	6216893	KDGCCZNQQSAENG-UHFFFAOYSA-N	292.353	5.380	0	40	CKAB	
Clc1ccc(CNC2CCCCCCC2)cc1Cl	7523560	IDLXFTKZQGLOPK-UHFFFAOYSA-N	286.246	5.196	0	40	CKAB	
O=C(O[C@@H]1CCC/C=C/CCCC1)c1ccc(Cl)cc1	8649168	LYSUNADPOLHCLA-XGBNDESESA-N	292.806	5.166	0	40	CKAB	
Cc1ccc(C)c(NC[C@@H](C)Oc2ccc(C(C)C)cc2)c1	19737791	VAHXVKDRUNFGQL-QGZVFWFLSA-N	297.442	5.306	0	40	CKAB	
C[C@@]12CCC[C@H]1[C@@H]1CC[C@@]3(C)C[C@H](O)CC[C@]3(C)[C@H]1CC2	118914886	XQLKZBNXYQOCOG-IPOQXWOTSA-N	290.491	5.170	0	40	CKAB	
C[C@@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257345954	NTDNQJMXFXTZLE-JWXAEQQXSA-N	258.449	5.585	0	40	CKAB	
C[C@@H](N[C@H](C)c1ccc(C(F)(F)F)cc1)c1ccccc1	19878815	TXMCNXNWCGURNE-CHWSQXEVSA-N	293.332	5.117	0	40	CKAB	
CCCOc1cccc(CNc2cccc3ccccc23)c1	35287243	USBVHKRYZZJMSZ-UHFFFAOYSA-N	291.394	5.241	0	40	CKAB	
Fc1cc(Cl)cc(SCc2ccc(F)cc2F)c1	95733350	POHHZFQLSINVAT-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CCCCCCc1ccc(C(=O)Cc2ccccc2)cc1	575357670	WAHGUMQAJHQSIN-UHFFFAOYSA-N	280.411	5.235	0	40	CKAB	
C[C@@]1(c2ccccc2)C=C(c2ccccc2)Oc2ccccc21	2668857	FSAATPULRYSCDE-QFIPXVFZSA-N	298.385	5.426	0	40	CKAB	
Cc1cc(C)cc(NCc2ccc(C(C)C)cc2)c1	21053630	YBDIXPZHEGCUJP-UHFFFAOYSA-N	253.389	5.039	0	40	CKAB	
CCCc1ccc(C(=O)[C@@H](CC)c2ccccc2)cc1	37357019	QMQCZHHBUNNFCF-SFHVURJKSA-N	266.384	5.016	0	40	CKAB	
CSc1ccc(-c2ccc(C(F)F)c(F)c2)cc1	575629375	TWBCGGYEJFPRJH-UHFFFAOYSA-N	268.303	5.152	0	40	CKAB	
FC1(F)S[C@H]2CCCCCCCCCC[C@@H]2C1(F)F	1640662	SNQYPOWAUMTABQ-RYUDHWBXSA-N	298.389	5.861	0	40	CKAB	
CC[C@@H](c1ccc(F)cc1)[C@@H](CC)c1ccc(F)cc1	1664647	HHRUTAXTLIYIRD-ROUUACIJSA-N	274.354	5.652	0	40	CKAB	
CCCCCC(=O)c1ccc2c(c1)Cc1ccccc1-2	2159196	HZPKXAUGKMYIJN-UHFFFAOYSA-N	264.368	5.021	0	40	CKAB	
CCCc1ccc(-c2ccc3c(n2)CC[C@H](CCC)C3)cc1	4891633	PYWLHQAIXOKNEJ-KRWDZBQOSA-N	293.454	5.606	0	40	CKAB	
CC1=Cc2c(C)c3c(c(C)c2C1)C(C)(C)CCC3(C)C	1570009220	ICELUMZNRQTLFL-UHFFFAOYSA-N	268.444	5.612	0	40	CKAB	
c1ccc(-c2ccc3cccc4c3c2-c2ccccc2-4)cc1	2558804	ZBZUQRMIUUBVBS-UHFFFAOYSA-N	278.354	6.154	0	40	CKAB	
Brc1cc(-c2ccccc2)oc1-c1ccccc1	36451521	WUBRVLIZSPCIBS-UHFFFAOYSA-N	299.167	5.376	0	40	CKAB	
Clc1ccc2oc(-c3cccc4ccccc34)cc2c1	216943975	GCMPWDOVYOATDP-UHFFFAOYSA-N	278.738	5.906	0	40	CKAB	
C[C@@H]1CC2(CCCCC2)Nc2ccc3ccccc3c21	4859433	UJJHDDJMKONPHZ-CQSZACIVSA-N	265.400	5.462	0	40	CKAB	
CCc1ccc2oc(-c3ccc4ccccc4c3)nc2c1	73639214	XHVRFGASIMYJLR-UHFFFAOYSA-N	273.335	5.210	0	40	CKAB	
Cc1cc(C)cc(-c2nc3cc(Cl)cc(Cl)c3o2)c1	73639647	IYPJQBNIUNNLJX-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/CO)C(C)(C)CC=C1	299888792	XWCYDHJOKKGVHC-BOOMUCAASA-N	284.443	5.286	0	40	CKAB	
CC[C@@H](C(=O)c1ccc(Cl)cc1C)c1ccccc1	575357910	GWRHJYJUACRHAD-OAHLLOKOSA-N	272.775	5.025	0	40	CKAB	
Cc1cc(C)c(Sc2c(C)cc(C)cc2C)c(C)c1	1641118	YGBOWMSNMMPEHJ-UHFFFAOYSA-N	270.441	5.688	0	40	CKAB	
CCc1nc2ccccc2n1Cc1ccc([C@@H](C)CC)cc1	31903305	AMXBXHJCMSLTKZ-HNNXBMFYSA-N	292.426	5.161	0	40	CKAB	
Clc1ccccc1C(c1ccccc1)c1ccccc1	38155240	IWUWHGXBCVDMST-UHFFFAOYSA-N	278.782	5.520	0	40	CKAB	in-vitro
Cc1ccc(-c2cc(-c3ccccn3)nc3ccccc23)cc1	65532260	WSDSJZBAMLLXQW-UHFFFAOYSA-N	296.373	5.272	0	40	CKAB	
CCCCCCOc1cc(C(F)(F)F)ccc1Cl	95738583	XBTMXXNRYWUWOL-UHFFFAOYSA-N	280.717	5.318	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(Cl)c(CC)c1	575359247	YHXKRAQHXOMQRE-LBPRGKRZSA-N	266.812	5.302	0	40	CKAB	
CN(Cc1ccc(Nc2ccccc2)cc1)C1CCCCC1	1558195	WVMFGOZZJRRIAT-UHFFFAOYSA-N	294.442	5.195	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(CC(C)C)cc1	36941283	FNQODXDSWGMUMG-INIZCTEOSA-N	260.421	5.284	0	40	CKAB	
Oc1cc(/N=N/c2ccccc2Cl)c2ccccc2c1	110297454	KPIXLCCKGVPYAJ-VHEBQXMUSA-N	282.730	5.614	0	40	CKAB	
CC(C)(C)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1	199797832	PCCNSHLOTFVWQP-UHFFFAOYSA-N	299.801	5.370	0	40	CKAB	
Cc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1	1658733	XIWKEJSWYFXVTL-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
CCC[C@@H]1CC[C@H](c2ccc(C(C)=O)cc2)C[C@H]1C	3064807	KPXFTNFBQNEVAT-SIIHOXLZSA-N	258.405	5.209	0	40	CKAB	
Cc1ccc(C)c(-c2nc3c(ccc4ccccc43)o2)c1	73639767	MSEZJSXGLVUYKG-UHFFFAOYSA-N	273.335	5.265	0	40	CKAB	
Cc1ccc(C(=O)c2c(Cl)cccc2Cl)cc1Cl	95916414	AVVKYGZYHCUBBV-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
CCCCC/C=C\C/C=C\CCCCCC(=O)OC	195802208	UEDJSCQXZFTMLQ-NQLNTKRDSA-N	266.425	5.193	0	40	CKAB	
Cc1ccc(C)c(/C=C/c2ccc3cc(C)ccc3n2)c1	5637288	PHFPHGAXLFULRO-VQHVLOKHSA-N	273.379	5.330	0	40	CKAB	
Cc1nc(-c2ccc(C3CCCCC3)cc2)cs1	5886232	LVVJLEJLHCADTI-UHFFFAOYSA-N	257.402	5.166	0	40	CKAB	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H](O)CCC[C@@]21C	26522808	NKZXENWRNSFQDO-XOLCEVTISA-N	278.480	5.048	0	40	CKAB	in-vitro
Cc1cc(-c2csc(-c3ccco3)n2)c(C)n1C(C)C	25204553	WZYVQBSRFIUAPJ-UHFFFAOYSA-N	286.400	5.069	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)C(CC)CC)cc2)cc1	575358931	KOVVLTYGQJLVSJ-UHFFFAOYSA-N	294.438	5.925	0	40	CKAB	
CC(C)c1ccc(-c2nc3cc(Cl)ccc3o2)cc1	59145556	KVZVTNYVUHYXFH-UHFFFAOYSA-N	271.747	5.272	0	40	CKAB	
Cc1ccc(C)c([C@@H](O)c2ccc(-c3ccccc3)cc2)c1	226291339	VNGCPZUXSSMAKZ-NRFANRHFSA-N	288.390	5.052	0	40	CKAB	
c1ccc(-c2oc3ccccc3c2-c2ccccc2)cc1	1708057	MPNFMCAOBNNFJF-UHFFFAOYSA-N	270.331	5.767	0	40	CKAB	in-vitro
C1CCC(N(C2CCCCC2)C2CCCCC2)CC1	1747062	FRQONEWDWWHIPM-UHFFFAOYSA-N	263.469	5.287	0	40	CKAB	in-vitro
CC(C)c1cc(C(C)C)c(N[Si](C)(C)C)c(C(C)C)c1	196242932	WZPOOWPAMOJFKD-UHFFFAOYSA-N	291.555	6.304	0	40	CKAB	
Cc1ccc([C@H]2C[C@H](C)Sc3ccccc3N2)cc1	361698	JYJZQCRQHSLSGM-XJKSGUPXSA-N	269.413	5.033	0	40	CKAB	
CCc1cc2c(cc1C(C)=O)[C@H](C)CC[C@@]2(C)CC	1747584	CJSRZDWDUAKQBE-KZULUSFZSA-N	258.405	5.017	0	40	CKAB	
CN1/C(=C\C=C\c2ccccc2)C(C)(C)c2ccccc21	17201524	VULMUNKTBVTRAP-YDJMSOKMSA-N	275.395	5.011	0	40	CKAB	
CCCCCc1ccc(C(=O)CCc2ccccc2)cc1	575358762	BXMIQKFQOOSCLI-UHFFFAOYSA-N	280.411	5.235	0	40	CKAB	
CCCCCCSc1ccc(Br)cc1	39241312	AWHCKXNGTIXSAP-UHFFFAOYSA-N	273.239	5.122	0	40	CKAB	
Cc1ccc2ccccc2c1[C@@H](O)c1ccc(C(C)C)cc1	226294121	MYJKKKVHXHVCMS-NRFANRHFSA-N	290.406	5.353	0	40	CKAB	
Clc1cc(Cl)cc(CNc2ccccc2Cl)c1	19738250	JGWJGWHQZYMQCN-UHFFFAOYSA-N	286.589	5.259	0	40	CKAB	
CCC(C)(C)C(=O)c1sc2ccc(Cl)cc2c1C	575362125	FRLOKRPSELAWQC-UHFFFAOYSA-N	280.820	5.482	0	40	CKAB	
Cc1cc2c(cc1C)CN(c1cccc(Cl)c1Cl)C2	559675	QGBATSUVCMFKGN-UHFFFAOYSA-N	292.209	5.130	0	40	CKAB	
Cc1ccc(-c2nc(-c3ccccc3)sc2C)cc1C	5938048	QDJFMVGMZWYDKK-UHFFFAOYSA-N	279.408	5.402	0	40	CKAB	
CCCCCCSCCSCCCCCC	5418303	VTFWYVRKCPYUCQ-UHFFFAOYSA-N	262.528	5.613	0	40	CKAB	
FC(F)(F)c1cccc(/C=C/c2nc3ccccc3o2)c1	5705075	DKDUEHPEQGDUGI-CMDGGOBGSA-N	289.256	5.017	0	40	CKAB	
Cc1c2c([s+]c3ccccc13)-c1ccccc1CC2	5921978	JJOYXIHNBJSATI-UHFFFAOYSA-N	263.385	5.256	0	40	CKAB	
Clc1cc(Cl)cc(NCc2cccc3[nH]ccc23)c1	15423576	RMBPKYVQKYLDBA-UHFFFAOYSA-N	291.181	5.087	0	40	CKAB	
CCCCOc1ccc([C@H]2CC[C@H](CCC)CC2)cc1	255003827	BPVJENLMEMWFBW-QAQDUYKDSA-N	274.448	5.939	0	40	CKAB	
C[C@]12CCC[C@@H]1[C@@H]1CC[C@H]3CC=CC[C@@]3(C)[C@@H]1CC2	257345956	NTDNQJMXFXTZLE-RWLNFDPSSA-N	258.449	5.585	0	40	CKAB	
Cc1c(C(=O)C2CCCCC2)sc2ccc(Cl)cc12	575362202	NGCYZNSRZCPDPT-UHFFFAOYSA-N	292.831	5.626	0	40	CKAB	
Cc1cc(-c2ccccc2)c(-c2ccccn2)c2ccccc12	1564561	CSXJVTNWJJSNEN-UHFFFAOYSA-N	295.385	5.877	0	40	CKAB	
C[C@H](c1ccc(Cl)cc1)c1ccccc1Cl	2044138	MVWVMBLDBKTOJG-SNVBAGLBSA-N	251.156	5.145	0	40	CKAB	biogenic,in-vitro
CC(C)(C)c1cc(-c2ccccc2)nc(-c2ccccc2)c1	2063582	PRFHFFGLMJFIKT-UHFFFAOYSA-N	287.406	5.713	0	40	CKAB	
CCCCN(CCCC)CCCCCCCCCCCO	4900905	CFEKSIYLXZBCNR-UHFFFAOYSA-N	299.543	5.392	0	40	CKAB	
CCCc1cc(=S)oc2cc(C)c3c(C)coc3c12	13692440	UUPQSTHLYOXQNC-UHFFFAOYSA-N	272.369	5.478	0	40	CKAB	
COC1=CC2=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	25627747	JPXLBSACCQTJJU-HVTWWXFQSA-N	286.459	5.480	0	40	CKAB	
Cc1c(C)c(C)c(C(=O)C[C@@H](C)CC(C)(C)C)c(C)c1C	110170939	XVAWUBLREKQFQN-GFCCVEGCSA-N	288.475	5.874	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(C(C)(C)C)cc1	211858624	KFODFCINAGCLQM-UHFFFAOYSA-N	260.421	5.383	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(-c2ccccc2)c(F)c1	575357281	CAFVYMQXEKPZMK-UHFFFAOYSA-N	298.401	5.892	0	40	CKAB	
c1ccc(SC2(Sc3ccccc3)CCCC2)cc1	1618017	OBNWGSMVMSYZDT-UHFFFAOYSA-N	286.465	5.841	0	40	CKAB	
FC1(F)S[C@@H]2CCCCCCCCCC[C@H]2C1(F)F	1640659	SNQYPOWAUMTABQ-VXGBXAGGSA-N	298.389	5.861	0	40	CKAB	
C(=C/CSc1ccccc1)\CSc1ccccc1	1733333	FJZPSPBGUQSOQX-BQYQJAHWSA-N	272.438	5.127	0	40	CKAB	
FC(F)(F)c1cc(Cl)c(Cl)c(Cl)c1Cl	2556407	PVRJKVZQZVDIQH-UHFFFAOYSA-N	283.891	5.319	0	40	CKAB	
CC(C)c1ccccc1NCc1ccc(Cl)cc1	21009130	VZXAJJLVKKFLBO-UHFFFAOYSA-N	259.780	5.076	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cccc(C(F)(F)F)c1	165234682	HHHHFLPYBWMOLV-NSHDSACASA-N	272.310	5.105	0	40	CKAB	
Cc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1	1737741	XLVXYKCXPXIGEB-UHFFFAOYSA-N	296.373	5.272	0	40	CKAB	
CCc1ccc2oc(-c3ccc(C)cc3Cl)nc2c1	16162229	KVRXAHBSXZDLHY-UHFFFAOYSA-N	271.747	5.019	0	40	CKAB	
CCCC[C@H](/C=C\c1ccc2ccccc2n1)CC	16890815	BSFNHJSMFAEMEH-BMOGTNHUSA-N	253.389	5.464	0	40	CKAB	
Cc1cccc(Nc2nc3ccc(Cl)cc3s2)c1	89065136	NVHOBMHJNXVWAR-UHFFFAOYSA-N	274.776	5.002	0	40	CKAB	
c1ccc(-c2cc3c(-c4ccccc4)cccc3o2)cc1	90751468	LWRBNYUDWPRDMI-UHFFFAOYSA-N	270.331	5.767	0	40	CKAB	
Cc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1C	216761347	NPJPBPWJWYDPMN-UHFFFAOYSA-N	273.335	5.265	0	40	CKAB	
CCc1ccc(C(=O)Nc2ccccc2[C@H](C)CC)cc1	2624078	YRVHSPKURRDFEQ-CQSZACIVSA-N	281.399	5.015	0	40	CKAB	
FC(F)(F)c1ccc(Nc2nc3ccccc3s2)cc1	20305698	LBQUVMFXNUWAPM-UHFFFAOYSA-N	294.301	5.059	0	40	CKAB	
Cc1c(C)c(C)c(C(=O)CCC2CCCC2)c(C)c1C	37353881	PLYJOCDPXGVYDK-UHFFFAOYSA-N	272.432	5.382	0	40	CKAB	
Cc1cc(C)c(C(=O)C[C@@H](C)CC(C)(C)C)cc1C	166170560	YLUPIKVUWUMYJG-GFCCVEGCSA-N	260.421	5.257	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(Cl)cc1C	575357952	NOYQMMNOULIHFH-GFCCVEGCSA-N	252.785	5.048	0	40	CKAB	
CC1=CC(C)(C)Nc2c1cc(Cl)c1ccccc21	228927065	XJCZOZMPOFLMQJ-UHFFFAOYSA-N	257.764	5.101	0	40	CKAB	
Fc1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12	2383024	IAGJJNFRAZJPFP-UHFFFAOYSA-N	270.306	5.780	0	40	CKAB	
CCCCC[C@H]1CCc2nc(-c3ccc(F)cc3)ccc2C1	3065705	PRCFHRRXMZCKLZ-HNNXBMFYSA-N	297.417	5.573	0	40	CKAB	
CC(C)[C@@H]1CC[C@H](C)[C@]2(C[C@@H]2c2ccc(Cl)cc2)C1=O	5859570	GZAFYXSXAKSBJX-PTOXDTDZSA-N	290.834	5.085	0	40	CKAB	
CC[C@H](C)NCc1ccc(-c2ccc(Cl)cc2Cl)o1	7539019	QXRRHNJNCZTLER-JTQLQIEISA-N	298.213	5.142	0	40	CKAB	
CC(C)(C)c1cc(C(C)(C)C)c(S)c(C(C)(C)C)c1	32266844	USBODICZKVQDMW-UHFFFAOYSA-N	278.505	5.868	0	40	CKAB	
CCCCCC1CCC(c2ccc(OC)cc2)CC1	2022882	YZEXUPSVZPXFON-UHFFFAOYSA-N	260.421	5.549	0	40	CKAB	
CCCC[C@H](CC)C(=O)Nc1ccc(Cl)c(Cl)c1	2057717	GWVJYUUGIKRASR-JTQLQIEISA-N	288.218	5.148	0	40	CKAB	
CC[C@](C)(O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	2384638	SAHYANTVORDRQI-PRFTWSQHSA-N	292.507	6.347	0	40	CKAB	
Brc1ccccc1-c1cccc2ccccc12	113666087	LLAHJMQVBZRZSJ-UHFFFAOYSA-N	283.168	5.269	0	40	CKAB	
CCCCC(=O)c1cc(Cl)cc(Cl)c1Cl	393767016	UPQUBWUCKQNHOJ-UHFFFAOYSA-N	265.567	5.020	0	40	CKAB	
CC(C)(C)CC(C)(C)NCc1ccc(Cl)cc1Cl	6857397	DSYFOKVOGNIMAD-UHFFFAOYSA-N	288.262	5.298	0	40	CKAB	
C[C@H](NCc1ccccc1)c1ccc(C2CCCCC2)cc1	15440442	HZAOWLFEAUTGPQ-KRWDZBQOSA-N	293.454	5.585	0	40	CKAB	
CCCCC[C@H]1CC[C@H](c2ccc(C(=O)O)cc2)CC1	100004059	YXKKMVGGPRVHIL-GASCZTMLSA-N	274.404	5.239	0	40	CKAB	
CCCCCCc1ccc(C(=O)[C@H](CC)CCCC)cc1	575357748	ZXAYVKKJQOOGDE-GOSISDBHSA-N	288.475	6.209	0	40	CKAB	
Clc1cccc2[nH]c(-c3ccc4ccccc4c3)nc12	20156735	OQXMDCQDTPAPRP-UHFFFAOYSA-N	278.742	5.037	0	40	CKAB	
Cc1[nH]c2ccccc2c1-c1csc(-c2ccsc2)n1	58262776	MMYOSVMHICRVGR-UHFFFAOYSA-N	296.420	5.328	0	40	CKAB	
Cl/C(=C/c1ccccc1)c1nc2ccccc2s1	97995918	VNYMFAGXXPIITK-ZRDIBKRKSA-N	271.772	5.033	0	40	CKAB	
Cc1ccccc1C(=O)c1ccc2c(c1)oc1ccccc12	215715744	KRDKZXWITINQAH-UHFFFAOYSA-N	286.330	5.125	0	40	CKAB	
C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O	253499749	YRLBWYBAALVUGC-YBRIYBKASA-N	290.491	5.170	0	40	CKAB	biogenic
CCCC(CCC)C(=O)c1cc(C)ccc1Cl	394644061	UXSRUALIDZZKHF-UHFFFAOYSA-N	252.785	5.048	0	40	CKAB	
CCCCO[C@H](C)n1c2ccccc2c2ccccc21	2286793	BDOVAVMUHNPRPK-CQSZACIVSA-N	267.372	5.130	0	40	CKAB	
c1ccc2c(S[C@H]3CC[C@H]4C[C@@H]5C[C@@H]4[C@@H]3C5)nccc2c1	104124598	PVLRSAQWCFHLFQ-ZBKWNVLRSA-N	295.451	5.152	0	40	CKAB	
Cc1cc(-c2ccccc2)pc(-c2ccccc2)c1	104937114	JUHDYOZAWAQYAO-UHFFFAOYSA-N	262.292	5.909	0	40	CKAB	
Cc1cc2nc(-c3cc(Cl)cc(Cl)c3)oc2cc1C	226294023	PHPDUBDKKULYHP-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
CCc1nc(-c2ccccc2)cc2c1oc1ccccc12	5610994	JADLFSZPAGNBQA-UHFFFAOYSA-N	273.335	5.210	0	40	CKAB	
S=C(CC12CC3CC(CC(C3)C1)C2)Nc1ccccc1	10012487	DDCBCEMLMNQMTD-UHFFFAOYSA-N	285.456	5.032	0	40	CKAB	
Cc1cc2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2cc1C	31943806	SYWJXDKIVLRDTB-UHFFFAOYSA-N	291.181	5.154	0	40	CKAB	
O=C(c1ccc(Oc2ccccc2)cc1)C1CCCCC1	37354521	SPDXHHBIQOGOIJ-UHFFFAOYSA-N	280.367	5.242	0	40	CKAB	
Cc1cccc2nc(-c3cc(Cl)ccc3Cl)oc12	73639935	VMOZKCGPPAYFFR-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
C1=C[C@H]2CC[C@@H](CC[C@H]3CC[C@H]4C=CC=C[C@H]34)[C@@H]2C=C1	299888431	JCQDNGJTNUGCRV-XETNVZRVSA-N	266.428	5.303	0	40	CKAB	
CC(C)N(Cc1ccccc1)Cc1cccc2ccccc12	199425400	QKEKHJGXKWTYFD-UHFFFAOYSA-N	289.422	5.250	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cccc(-c2ccccc2)c1C	575358362	HZTGKVZYQBDOJM-QGZVFWFLSA-N	294.438	6.061	0	40	CKAB	
Cc1ccc2nc(-c3cc(Cl)ccc3Cl)sc2c1	45923493	YLHKBBYGIDHBCU-UHFFFAOYSA-N	294.206	5.579	0	40	CKAB	
CC(C)(C)c1ccc(NCc2cc(Cl)cs2)cc1	93093081	LJWZJHATIJNRSW-UHFFFAOYSA-N	279.836	5.311	0	40	CKAB	
CC(C)(C)c1ccc([C@@H](O)c2cccc3ccccc23)cc1	111874339	XFGBKRHZYLQYRK-HXUWFJFHSA-N	290.406	5.219	0	40	CKAB	
CCCCC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C	575242880	MANPJAIWRYWGSZ-UHFFFAOYSA-N	288.475	6.430	0	40	CKAB	
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(F)cc1	1665029	IPXYROUXWHVCDA-ZWKOTPCHSA-N	272.363	5.219	0	40	CKAB	biogenic,in-vitro
CCCCCC/C(C)=C(/C)c1cc(OC)cc(OC)c1	1727361	PCLWQQJCWYWZFY-PFONDFGASA-N	276.420	5.468	0	40	CKAB	
c1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)cc1	2187289	VCOKQFQTBUEGIO-UHFFFAOYSA-N	281.358	5.569	0	40	CKAB	
C[C@@]12CCC[C@@H]1C1=C(CC2)[C@@]2(C)CCC(=O)C[C@@H]2CC1	3843965	QMFWDGUJJCDOQG-BIGGFVEDSA-N	272.432	5.053	0	40	CKAB	
CC[C@H](c1ccccc1)[C@H](CC)c1ccc(N(C)C)cc1	1641557	SXKCBAWDWZFAGK-WOJBJXKFSA-N	281.443	5.440	0	40	CKAB	
Cc1ccccc1Cc1nc2cc(C(C)(C)C)ccc2o1	199797525	ZVXPXERVQKNKPB-UHFFFAOYSA-N	279.383	5.025	0	40	CKAB	
COc1ccc2ccccc2c1C(=O)C[C@H](C)CC(C)(C)C	575358400	MADOGTNIWBOCNT-AWEZNQCLSA-N	298.426	5.494	0	40	CKAB	
CC[C@H](C)C(=O)c1sc2ccc(Cl)cc2c1C	575362274	RJQNRHYPFLEHKZ-QMMMGPOBSA-N	266.793	5.092	0	40	CKAB	
CCCC[C@H](CC)CS(=O)C[C@@H](CC)CCCC	5227396	PGRIEACWYQKVQY-HOTGVXAUSA-N	274.514	5.168	0	40	CKAB	
CC1(C)Nc2cc3c(cc2-n2cccc21)oc1ccccc13	5464647	WSWAHOJZZLGTMP-UHFFFAOYSA-N	288.350	5.037	0	40	CKAB	
CCCC(CCC)C(=O)c1c(Cl)cccc1Cl	575360298	CEPGTVLQLUXKBA-UHFFFAOYSA-N	273.203	5.393	0	40	CKAB	
ClC(Cl)(Cl)C(c1cccs1)c1cccs1	1676256	JYGAGLPBYNQOEE-UHFFFAOYSA-N	297.659	5.312	0	40	CKAB	
Cc1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12	5815644	MLDILSYQCLAJHM-UHFFFAOYSA-N	283.374	5.810	0	40	CKAB	
CC(C)=CCC/C(C)=C/CC/C(C)=C\CCC(=O)S	59858667	MRWIWHXMSXPOJL-HDVIWIBHSA-N	280.477	5.642	0	40	CKAB	
Cc1cccc(C)c1NC(=S)Nc1ccccc1C(C)C	3305983	YQTGQMMVQQJDEI-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
FC(F)(c1ccccc1)c1cc(Cl)ccc1Cl	66330528	HBOQAJVHNVMPJM-UHFFFAOYSA-N	273.109	5.134	0	40	CKAB	
C1C[C@H]2C/C(=C3/C[C@@H]4CC[C@H]5CC[C@H]3[C@H]54)[C@H]3CC[C@H]1[C@H]23	71785687	AOWHLZZVICSVMV-LJDJMIFKSA-N	268.444	5.195	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(C)c(Cl)c1	231997332	BEHBVQYQYJXULE-UHFFFAOYSA-N	252.785	5.048	0	40	CKAB	
CC(C)(C)c1cc2c(cc1O)C(C)(C)CCC2(C)C	1701287	DULAGHQEPINCJY-UHFFFAOYSA-N	260.421	5.039	0	40	CKAB	
Cc1ccccc1Nc1ccc(Nc2ccccc2C)cc1	5420272	MDZBMZIJIUEQJS-UHFFFAOYSA-N	288.394	5.791	0	40	CKAB	in-vitro
Cc1ccc(-c2nc3ccccc3n2C2CCCCC2)cc1	73740059	MYBVHCIINVJFQO-UHFFFAOYSA-N	290.410	5.517	0	40	CKAB	
CCc1ccc(Nc2nc3ccc(Cl)cc3s2)cc1	89065149	DTFPEWLONFDUKI-UHFFFAOYSA-N	288.803	5.256	0	40	CKAB	
CC[C@@H](C)c1ccc2nc(NCc3ccccc3)sc2c1	3887699	LARGFCLCVXPUDZ-CYBMUJFWSA-N	296.439	5.422	0	40	CKAB	
CC1=C(C)[C@@H](C)[C@@]2(C)N(c3ccccc3)N=N[C@]2(C)[C@H]1C	45069988	ZUTROBHNHWKSIN-BURFUSLBSA-N	283.419	5.013	0	40	CKAB	
CC(C)c1ccc(-c2cccc(Br)c2)cc1	84197238	PXRPSHSATRONTG-UHFFFAOYSA-N	275.189	5.240	0	40	CKAB	
CCCCC(=O)c1ccc(C(F)(F)F)cc1C(F)(F)F	575243060	ORVZVGDGJDUMOH-UHFFFAOYSA-N	298.226	5.097	0	40	CKAB	
C[C@H]1c2ccccc2[C@H](C)c2c1cc(F)c1ccccc21	1692839	YBVNOGZXOWMIIN-STQMWFEESA-N	276.354	5.596	0	40	CKAB	
CCCCCC(=O)Nc1ccc2c(c1)oc1ccccc12	5711637	RWBSHMMVNGQWBM-UHFFFAOYSA-N	281.355	5.105	0	40	CKAB	
CCCc1oc(CCCCCCCCC(=O)O)c(C)c1C	15121051	NMZGYZMOQZXEOU-UHFFFAOYSA-N	294.435	5.207	0	40	CKAB	in-vitro
O=C(Cc1ccccc1)c1cc(Cl)cc(Cl)c1Cl	575361449	GDXWCBXHRBBNDW-UHFFFAOYSA-N	299.584	5.072	0	40	CKAB	
Clc1ccc2sc(/C=C/c3cccs3)nc2c1	7717278	SWBHSLWDJMLFSJ-GQCTYLIASA-N	277.801	5.182	0	40	CKAB	
Clc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1	19985553	RDZTVDLNZXRDQH-UHFFFAOYSA-N	286.589	5.259	0	40	CKAB	
CCOc1ccc2ccccc2c1CNc1ccc(C)cc1	106959962	IKEJMHIPQWIXMH-UHFFFAOYSA-N	291.394	5.159	0	40	CKAB	
c1csc(-c2cccc3cccc(-c4cccs4)c23)c1	343201	FMDJLKYHWPQNQN-UHFFFAOYSA-N	292.428	6.297	0	40	CKAB	
Cc1cc2c(c3c1[C@H](C)CCC3=O)C(C)(C)CC2(C)C	4691920	FCFDFHBSUGPWGA-LLVKDONJSA-N	270.416	5.034	0	40	CKAB	
CSc1ccc(Nc2cc(C)c3ccccc3n2)cc1	40400830	NKNZCSIIANPLFD-UHFFFAOYSA-N	280.396	5.009	0	40	CKAB	
CC1=C(C)[C@]2(Cl)C[C@@]3(C)C(C)=C(C)[C@]3(C)C[C@]12Cl	51133962	QSAFXRFRAQGDED-YHUYYLMFSA-N	285.258	5.448	0	40	CKAB	
CC(C)[C@H]1C=C2CC[C@H]3[C@](C)(CN)CCC[C@]3(C)[C@H]2CC1	6364902	ZBMIXHNTJVFSRN-QDGKJQRMSA-N	289.507	5.160	0	40	CKAB	
CC(C)[C@@H]1C=C2CC[C@H]3[C@](C)(CN)CCC[C@]3(C)[C@@H]2CC1	6365001	ZBMIXHNTJVFSRN-AXDKOMKPSA-N	289.507	5.160	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccccc1C(F)(F)F	165439170	GHISNVDWTRLYRI-NSHDSACASA-N	272.310	5.105	0	40	CKAB	
O=C1CC[C@@H](c2ccc(Cl)cc2Cl)c2ccccc21	494559	CADNHVPYLGFYJI-GFCCVEGCSA-N	291.177	5.102	0	40	CKAB	
CC[C@@H](C)/N=c1\cc(-c2ccccc2)oc2ccc(C)cc12	1916629	BJPCLUFRROGZTC-GALDBLJUSA-N	291.394	5.107	0	40	CKAB	
C(=C/c1ccnc(/C=C/c2ccccc2)c1)\c1ccccc1	8627472	XLHNFKOFFFAZAW-LDHFCIDVSA-N	283.374	5.422	0	40	CKAB	
C(=C\CSc1ccccc1)\CSc1ccccc1	17022127	FJZPSPBGUQSOQX-FPLPWBNLSA-N	272.438	5.127	0	40	CKAB	
CCCc1ccc(OC(=O)[C@H]2CC[C@H](CCC)CC2)cc1	263584378	RELCEVSGWMRCIZ-JCNLHEQBSA-N	288.431	5.151	0	40	CKAB	
CCc1cc(C(=O)C[C@@H](C)CC(C)(C)C)ccc1Cl	575359061	OYTMXPHYLHJZOL-GFCCVEGCSA-N	280.839	5.548	0	40	CKAB	
Cc1ccc2nc(Cl)c(-c3ccccc3C)cc2c1	162779	SFERSUPPJCFUKR-UHFFFAOYSA-N	267.759	5.172	0	40	CKAB	
CCCCC/C=C/C/C=C/C/C=C\CCCCC(=O)O	5510392	VZCCETWTMQHEPK-RNCOHGIQSA-N	278.436	5.661	0	40	CKAB	
Cc1ccc(SCCCSc2ccc(C)cc2)cc1	5617780	WWJOLFBSMMHNOX-UHFFFAOYSA-N	288.481	5.578	0	40	CKAB	
CC[C@@H](C(=O)c1ccc(CC(C)C)cc1)c1ccccc1	37357343	UCGDLTDKJHGHSS-LJQANCHMSA-N	280.411	5.262	0	40	CKAB	
CCOc1c(Cl)cc(Cl)cc1CNc1ccccc1	106960325	ZKQOHRXAJCRQFP-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
CCCCCCCCCCCCCC[C@H](OO)C(=O)O	112963578	IVNJLKVSGFEPKH-HNNXBMFYSA-N	288.428	5.020	0	40	CKAB	
CCCC(CCC)C(=O)c1c(C)c(C)c(C)c(C)c1C	211807084	NQQIRQIZMIUTNC-UHFFFAOYSA-N	274.448	5.628	0	40	CKAB	
c1ccc2c(c1)O[C@@]13CCCC[C@@H]1CC1=C(CCCC1)N23	494317	LZSMCHVZFKNRHN-BEFAXECRSA-N	281.399	5.004	0	40	CKAB	
c1ccc2cc(OCc3nc4ccccc4s3)ccc2c1	3107045	VYPYFXSKUKPEPS-UHFFFAOYSA-N	291.375	5.029	0	40	CKAB	
CCCCC[C@H](O)C[C@@H](Nc1ccccc1)c1ccccc1	408732859	ZWYUABIXIJNEFS-VQTJNVASSA-N	297.442	5.171	0	40	CKAB	
CC(=O)c1cccc(F)c1[C@H](C)c1ccc2ccccc2c1	1632922	SBXBTXRSJBKCCP-CYBMUJFWSA-N	292.353	5.333	0	40	CKAB	
CC(=C=CCC(C)C)CCC1=C(C)CCCC1(C)C	2083371	XFSRTNQYXZYRGO-UHFFFAOYSA-N	260.465	6.441	0	40	CKAB	biogenic
CC(C)C[C@@H](C)[C@@H](C)CC(C)(C)c1ccc(O)cc1	16575068	YCVMGVWHMUYRMQ-CABCVRRESA-N	262.437	5.378	0	40	CKAB	
CC(C)[C@@H](NCc1ccc2ccccc2c1)c1cccs1	35017331	KWKKDSRRMIXTFA-LJQANCHMSA-N	295.451	5.388	0	40	CKAB	
Fc1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1	162372	DAZYNNDCSWOWGS-UHFFFAOYSA-N	292.140	5.348	0	40	CKAB	
Clc1cc(Cl)cc(-c2cc(Cl)ccc2Cl)c1	2526167	WBTMFEPLVQOWFI-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
Cc1ccoc1C(=O)Nc1c(C(C)C)cccc1C(C)C	14183902	LOFAPMGWRNHHJL-UHFFFAOYSA-N	285.387	5.087	0	40	CKAB	
CCc1cccc(C)c1NC[C@H](CC)Oc1ccc(C)cc1	19738068	UZHQIZJZRPBQNU-SFHVURJKSA-N	297.442	5.135	0	40	CKAB	
CS/C(=C(/Cl)c1ccccc1)c1ccccc1	547034	HZCRIXDMARSMMJ-CCEZHUSRSA-N	260.789	5.114	0	40	CKAB	
CC[C@H](C)c1ccc2nc(NCc3ccccc3)sc2c1	2633227	LARGFCLCVXPUDZ-ZDUSSCGKSA-N	296.439	5.422	0	40	CKAB	
CC(C)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1	62541692	GGIISPATUBIEQA-UHFFFAOYSA-N	271.747	5.272	0	40	CKAB	
C[C@H](CCNCC[C@@H](C)CC(C)(C)C)CC(C)(C)C	82016256	SJRZFAAEEUWNDE-HZPDHXFCSA-N	269.517	5.501	0	40	CKAB	in-vitro
COc1ccc(/C=C/C[C@@H](C)CCC=C(C)C)cc1	91252104	QNIICCWVHBHHLZ-DHINHOHASA-N	258.405	5.481	0	40	CKAB	
FC(F)(F)c1ccc(-c2cc3ccccc3o2)cc1	150121742	RYJUFFIVYTYVRN-UHFFFAOYSA-N	262.230	5.119	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc2ccccc2c1	165264488	BIZNGFQDXONWFO-AWEZNQCLSA-N	254.373	5.239	0	40	CKAB	
Cc1cc(Nc2cccc3ccccc23)nc2ccccc12	1001192	NCCHTYZDUAAGBX-UHFFFAOYSA-N	284.362	5.440	0	40	CKAB	
Cc1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)o1	12631685	BZDFDMHZJCAOIM-UHFFFAOYSA-N	285.346	5.470	0	40	CKAB	
CCCCc1ccc(C(=O)[C@H](CC)c2ccccc2)cc1	37355122	GJKINOJKSRMERD-LJQANCHMSA-N	280.411	5.406	0	40	CKAB	
Cc1cc2oc(-c3ccc(C(C)C)cc3)nc2c(C)c1Cl	73642162	GPWKDTZIHPBUDG-UHFFFAOYSA-N	299.801	5.888	0	40	CKAB	
Fc1ccc(CSc2cccc(Cl)c2)cc1Cl	95733654	NZXXYXWGAXIYLP-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
C[C@]12CCCC[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	245174543	YRLBWYBAALVUGC-SXJNSPEGSA-N	290.491	5.170	0	40	CKAB	biogenic
Cc1cc(Nc2ccc3ccccc3c2)nc2ccccc12	4797391	ISDPVYOAQFWSOU-UHFFFAOYSA-N	284.362	5.440	0	40	CKAB	
Cc1ccc(-c2nc(SCc3ccccc3)cs2)cc1	41097481	KEOQSQNHIQHJBF-UHFFFAOYSA-N	297.448	5.411	0	40	CKAB	
C1=C2[C@H]3CCCC[C@@H]3O[C@H](c3ccccc3)[C@@H]2CCC1	102804189	LPIUFHIVFBMKNS-AKHDSKFASA-N	268.400	5.043	0	40	CKAB	
c1ccc2cc(-c3cccc4ccccc34)ccc2c1	1661486	CFPMTYLOUSWLLM-UHFFFAOYSA-N	254.332	5.660	0	40	CKAB	
CCCCCc1nc2ccccc2n1Cc1ccccc1C	2666076	QRVVKXHNPBGIBG-UHFFFAOYSA-N	292.426	5.126	0	40	CKAB	
CC(C)c1ccccc1NC(=O)Nc1ccc(Cl)cc1	5301949	JZJNLAICJOWBMO-UHFFFAOYSA-N	288.778	5.107	0	40	CKAB	
CC(C)=C[C@H]1[C@@H](C(=O)Nc2cccc3ccccc23)C1(C)C	2273349	HYVFNMKXNMTZCA-WMZOPIPTSA-N	293.410	5.017	0	40	CKAB	
Clc1ccc(-c2cccc(Cl)c2Cl)c(Cl)c1	2526153	ALFHIHDQSYXSGP-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
Clc1ccc2c(Sc3ccccc3)ccnc2c1	5741144	WOBNXFDIMVTLPY-UHFFFAOYSA-N	271.772	5.039	0	40	CKAB	
CCCCCC1CCC([C@H]2CC[C@H](C(=O)O)CC2)CC1	100007965	VRPANQODGRNWRV-UCUFBTAOSA-N	280.452	5.264	0	40	CKAB	
Clc1ccc(-c2ccc(-c3nc4ccccc4o3)o2)cc1	34814	SNBOVNWGFCPHHO-UHFFFAOYSA-N	295.725	5.408	0	40	CKAB	
CC(C)c1ccc(C[C@@H](C)c2nc3ccccc3[nH]2)cc1	349341	NIKWHQDWIZVSHF-CQSZACIVSA-N	278.399	5.033	0	40	CKAB	
c1ccc(-c2ccc(-c3ccccc3)n2-c2ccccc2)cc1	32273193	DQJYXWVSPPYNAA-UHFFFAOYSA-N	295.385	5.811	0	40	CKAB	
CC/C=C/C/C=C/C/C=C/C/C=C\CCCCC(=O)O	200808977	JIWBIWFOSCKQMA-KGDYZGCPSA-N	276.420	5.437	0	40	CKAB	
CC[C@@H](C)Oc1ccc(NC(=O)C(C)(C)C)c2ccccc12	225785895	TXXFKYUILNXWJG-CYBMUJFWSA-N	299.414	5.002	0	40	CKAB	
Fc1ccc(CSc2cccc3ccccc23)cc1	409182044	HUENUHZKEYTNFD-UHFFFAOYSA-N	268.356	5.271	0	40	CKAB	
CCCCOc1ccc(CNc2ccccc2Cl)cc1	19738210	LFEXFRGULUPQPI-UHFFFAOYSA-N	289.806	5.131	0	40	CKAB	
CCC[C@]1(C)CC[C@@](C)(c2ccc(C(=O)O)cc2)CC1	100074446	QEIYUOQNFRALHI-HDICACEKSA-N	274.404	5.023	0	40	CKAB	
CCCCC(=O)[C@@H](CCC)C12CC3CC(CC(C3)C1)C2	4686984	QOXSCGSZICRGQZ-YMVOSSCXSA-N	276.464	5.378	0	40	CKAB	
CC[C@@]1(C)CC[C@](C)(CC)c2cc(C(C)=O)c(C)cc21	1747591	OSIQMCAYBXUNBS-OALUTQOASA-N	272.432	5.327	0	40	CKAB	
CCC[C@H]1O[C@](C)(c2ccc3ccccc3c2)OC[C@@H]1CC	4723093	MIXGAJNTDKIVBZ-CWFSZBLJSA-N	298.426	5.254	0	40	CKAB	
Cc1ccc(C)c(NCc2ccc(Cl)cc2Cl)c1	21813460	KFJKESFAJUTASG-UHFFFAOYSA-N	280.198	5.222	0	40	CKAB	
Cc1ccsc1-c1nc(C)c(-c2ccccc2)s1	32808921	RJHOFTUQNFQILA-UHFFFAOYSA-N	271.410	5.155	0	40	CKAB	
CC[C@@H](C)C(=O)c1sc2ccc(Cl)cc2c1C	575362271	RJQNRHYPFLEHKZ-MRVPVSSYSA-N	266.793	5.092	0	40	CKAB	
Clc1ccc(CSc2ccc3ccccc3n2)cc1	137958	VDBYJMUSPKUWFD-UHFFFAOYSA-N	285.799	5.181	0	40	CKAB	
CC[C@H](c1ccc(C)cc1)[C@@H](CC)c1ccc(O)cc1	2048444	AUWUNEDFGHJFBH-MOPGFXCFSA-N	268.400	5.388	0	40	CKAB	biogenic,in-vitro
CCCCOC(OCCCC)[C@H](CC)CCCC	5553504	GXWYMXOQFFBFSY-OAHLLOKOSA-N	258.446	5.162	0	40	CKAB	
CCCCOc1ccc(NC(=O)[C@@H](CC)CCCC)cc1	6635894	XACFHNGJTGDTTD-HNNXBMFYSA-N	291.435	5.020	0	40	CKAB	
CCC1(C(C)C)c2ccccc2Nc2ccccc21	38337749	WZKWNYFHQLIUPX-UHFFFAOYSA-N	251.373	5.096	0	40	CKAB	
CC1(C)c2ccccc2C(c2ccccc2)c2ccccc21	73825320	YKEDGNUBGUJARU-UHFFFAOYSA-N	284.402	5.506	0	40	CKAB	
C1CC[C@H]2[C@@H](C1)CCC[C@@H]2C[C@@H]1CCC[C@H]2CCCC[C@H]12	90755060	XUXHXEMDOZHKDH-XUDSTZEESA-N	288.519	6.590	0	40	CKAB	
CC(=O)CCCCCCCCCC[C@@H]1C=CCC1	2046085	AMSKYRSZBKQWMU-QGZVFWFLSA-N	250.426	5.443	0	40	CKAB	biogenic,in-vitro
Cc1c(Cl)c(-c2ccc(Cl)cc2)nc2ccccc12	3348831	UPAAXBKKHGDGNP-UHFFFAOYSA-N	288.177	5.517	0	40	CKAB	
Cc1ccc(-c2csc(/C=C/c3ccc(C)o3)n2)cc1	5518866	NUPIIHMQFNSXKG-MDZDMXLPSA-N	281.380	5.190	0	40	CKAB	
Cc1ccc2[nH]c([C@@H](C)c3ccc(CC(C)C)cc3)nc2c1	6752633	MQINCEOZWDYTKQ-HNNXBMFYSA-N	292.426	5.222	0	40	CKAB	
Cc1cc(-c2nc(Nc3ccccc3)sc2C)ccc1F	32180653	ROFGSUCYGRDFOD-UHFFFAOYSA-N	298.386	5.310	0	40	CKAB	
c1ccc(-c2ncc3ccccc3c2-c2ccccc2)cc1	38264990	QHFUKURHZOIMPE-UHFFFAOYSA-N	281.358	5.569	0	40	CKAB	
Cc1cc(C)c(C(=O)Nc2ccc3ccccc3c2)cc1C	225638854	CXFOOCVCOYQCJW-UHFFFAOYSA-N	289.378	5.017	0	40	CKAB	
Clc1ccc(Cl)c(OCc2ccccc2Cl)c1	95248	SRSOPCVEFMKYCS-UHFFFAOYSA-N	287.573	5.226	0	40	CKAB	
C(=C/c1cccc(/C=C/c2ccccc2)n1)\c1ccccc1	3998969	GFUKPDBFDRKRRO-YXLFCKQPSA-N	283.374	5.422	0	40	CKAB	biogenic
CCC[C@H]1CC[C@H](c2ccc(C(C)=O)cc2)C[C@@H]1C	4697381	KPXFTNFBQNEVAT-YEWWUXTCSA-N	258.405	5.209	0	40	CKAB	
CCCCCNCc1ccc(-c2ccc(F)c(Cl)c2)o1	7261318	ILQVKPQTOZMVJF-UHFFFAOYSA-N	295.785	5.019	0	40	CKAB	
CNc1cc(C)c2oc(-c3ccc(C(C)(C)C)cc3)nc2c1	226270131	PFSWMNPBGUYHBF-UHFFFAOYSA-N	294.398	5.142	0	40	CKAB	
CC(C)=CCC[C@H](C)CCOC(=O)Nc1ccccc1	1600658	JOIZZGCSCGBVKP-HNNXBMFYSA-N	275.392	5.008	0	40	CKAB	
CSc1ccc(/C=C/c2ccnc3ccccc23)cc1	6019867	ULHYTJRGRNPACD-RMKNXTFCSA-N	277.392	5.127	0	40	CKAB	
CCc1cccc(NC(=S)Nc2cccc(C(C)C)c2)c1	7377844	QAWAWYDWAXUPLB-UHFFFAOYSA-N	298.455	5.181	0	40	CKAB	
Cc1ccc(C)c(C(=N)c2ccccc2Cc2ccccc2)c1	13703929	ITRIMSXMAAUYGN-UHFFFAOYSA-N	299.417	5.310	0	40	CKAB	in-vitro
CCCCC/C=C\C=C\C=C\CCCCCCC(=O)O	14616294	DQGMPXYVZZCNDQ-KBPWROHVSA-N	278.436	5.661	0	40	CKAB	endogenous,in-man
Cc1cccc(CCC(=O)c2cccc(Cl)c2Cl)c1	43212000	YGYDOKPDEOVTHX-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
O=C(Nc1cccc2ccccc12)c1ccc2ccccc2c1	1724507	JNJISQUCXIKDDF-UHFFFAOYSA-N	297.357	5.245	0	40	CKAB	
Oc1ccc2ccccc2c1-c1cccc2ccccc12	3851703	DVWQNBIUTWDZMW-UHFFFAOYSA-N	270.331	5.366	0	40	CKAB	biogenic
Cc1cccc(-c2nc3ccccc3n2CCC(C)C)c1	5545671	BRORUWKXGCTBEN-UHFFFAOYSA-N	278.399	5.058	0	40	CKAB	
Cc1ccc(NC(=O)c2ccccc2SC(C)C)cc1C	8048863	NAQZTCVUFLLYSW-UHFFFAOYSA-N	299.439	5.056	0	40	CKAB	
CC(C)(C)[C@@H](NCc1ccc(Cl)s1)c1cccs1	72016051	PMTQWLDWVDKKRI-ZDUSSCGKSA-N	299.892	5.340	0	40	CKAB	
Cc1cc2nc(-c3cccc4ccccc34)oc2cc1C	73639151	FYNODJUHVLZPTL-UHFFFAOYSA-N	273.335	5.265	0	40	CKAB	
Cc1cc(Oc2cc(C(C)C)ccc2C)c(C(C)C)cc1O	167649086	YTKKCZNJINGPDL-UHFFFAOYSA-N	298.426	6.048	0	40	CKAB	biogenic,in-vitro
C[Si](C)([C@H]1C=Cc2ccccc21)[C@@H]1C=Cc2ccccc21	169743365	DXYTUIWIDDBVLU-BGYRXZFFSA-N	288.466	5.394	0	40	CKAB	
CC(C)c1cccc(C(=O)C[C@@H](C)CC(C)(C)C)c1	575358396	LTJQJOIJUQMZES-CQSZACIVSA-N	260.421	5.455	0	40	CKAB	
C1CCC(CCCOCCCC2CCCCC2)CC1	1596185	HLWHLCDAIRDUFL-UHFFFAOYSA-N	266.469	5.724	0	40	CKAB	
O=Cc1c2oc(-c3ccccc3)ccc-2c2ccccc12	3257647	PLVCWVNKNSMZRE-UHFFFAOYSA-N	272.303	5.017	0	40	CKAB	
CC(C)(C)c1ccc(/C=C/c2nc3ccccc3o2)cc1	5383828	DGWFURDHTNNGCQ-JLHYYAGUSA-N	277.367	5.296	0	40	CKAB	
CCOc1ccccc1CNc1cccc(Cl)c1Cl	19737953	MIPKSZSGCFOYPJ-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
CC(C)(C)c1ccc(C(=O)c2c(F)cccc2Cl)cc1	37354797	VJLNDVDEBSQJBL-UHFFFAOYSA-N	290.765	5.008	0	40	CKAB	
Cc1ccc(-c2nc3c(C)c(Cl)c(C)cc3o2)cc1	62541710	ODWXXTHNACVKHU-UHFFFAOYSA-N	271.747	5.073	0	40	CKAB	
CCCc1ccc(-c2ccc(C(OCC)OCC)cc2)cc1	43503300	FBFAGCUAHAMLIL-UHFFFAOYSA-N	298.426	5.378	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1c(Cl)cccc1Cl	575360958	VVSDRTFOSATYHG-SNVBAGLBSA-N	273.203	5.393	0	40	CKAB	
C[C@@H]1CC[C@@H]2[C@@H](C1)c1sc(=S)[nH]c1SC2(C)C	4744448	LCSMFNSLUAOMEL-IWSPIJDZSA-N	285.503	5.210	0	40	CKAB	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CC=C1	31976844	SYESMXTWOAQFET-YCNIQYBTSA-N	298.426	5.379	0	40	CKAB	in-man
Fc1ccccc1CSc1cccc2ccccc12	409180400	RWPDUUKSVANXKG-UHFFFAOYSA-N	268.356	5.271	0	40	CKAB	
CC(C)(C)c1cccc(Oc2ccc(Cl)cc2N)c1	14629391	IHVCRBWWSHWFKT-UHFFFAOYSA-N	275.779	5.012	0	40	CKAB	
Cc1ccc(C)c(CSc2nc3ccccc3s2)c1	16285069	ZPDSUWZVHAFRJD-UHFFFAOYSA-N	285.437	5.205	0	40	CKAB	
CCCc1ccc(-c2ccc(-c3ccccc3)c(F)c2)cc1	2049279	KLYUOIDZTZVDLE-UHFFFAOYSA-N	290.381	6.112	0	40	CKAB	
CCCC/C=C\CCCCCCCCCC(=O)O	13546050	JGMYDQCXGIMHLL-WAYWQWQTSA-N	254.414	5.328	0	40	CKAB	biogenic,in-vitro
Nc1cccc(Cl)c1Oc1ccccc1-c1ccccc1	14629240	LMJDJSGJVDJCEJ-UHFFFAOYSA-N	295.769	5.382	0	40	CKAB	
Cc1cccc(NCc2ccc(C(C)C)cc2)c1C	21051633	LIJMGQFRNGDIAC-UHFFFAOYSA-N	253.389	5.039	0	40	CKAB	
CCCCCCOc1ccc(Br)cc1Cl	96543402	PRAXVMSCILYFFB-UHFFFAOYSA-N	291.616	5.062	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(Oc2ccccc2)cc1	317241546	KAMSKZALDIOQPI-UHFFFAOYSA-N	296.410	5.878	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(Cl)cc1C	575357953	NOYQMMNOULIHFH-LBPRGKRZSA-N	252.785	5.048	0	40	CKAB	
C(=C(\c1ccccc1)c1nc2ccccc2[nH]1)\c1ccccc1	5728979	VGHNUIOPXOLQGF-OBGWFSINSA-N	296.373	5.152	0	40	CKAB	
Cc1ccc(N)c(Oc2ccccc2-c2ccccc2)c1	14629729	MUHPKCODMBQJNC-UHFFFAOYSA-N	275.351	5.037	0	40	CKAB	
CCOc1ccccc1CNc1ccc(Cl)cc1Cl	21514323	QPEBIQWSPCGKKG-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
c1ccc(Cc2nc3cccc(Cc4ccccc4)c3o2)cc1	57352442	IKRGDZRXZNHGNP-UHFFFAOYSA-N	299.373	5.009	0	40	CKAB	
CC(C)(C)Sc1ccc(SC2CCCCC2)nc1	72225733	JNWVNOOQMBFVFG-UHFFFAOYSA-N	281.490	5.397	0	40	CKAB	
Cc1cc(C)cc(-c2nc3ccc(Cl)cc3s2)c1	73638516	XCZDERZWYFPOKJ-UHFFFAOYSA-N	273.788	5.234	0	40	CKAB	
CCCCN(CCCC)C(=N)c1cccc2ccccc12	1665692	BIKVSLSYFZKEON-UHFFFAOYSA-N	282.431	5.067	0	40	CKAB	
C[C@@H]1CC[C@](C)(C(=O)c2cccc3ccccc23)C1(C)C	3845910	OBHBXWWQIXWGFQ-JLTOFOAXSA-N	280.411	5.485	0	40	CKAB	biogenic
O=C(c1ccc(-c2ccccc2)cc1)c1cccc(Cl)c1	33877804	IIMHFJOYSGKNFB-UHFFFAOYSA-N	292.765	5.238	0	40	CKAB	
Cc1cc(Cl)c2[nH]c(-c3cccc4ccccc34)nc2c1	216911756	UKXZMKZJUHKYDA-UHFFFAOYSA-N	292.769	5.345	0	40	CKAB	
CC(C)Cc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1	37357305	MLKJDRHKYCCOKH-OAHLLOKOSA-N	274.448	5.530	0	40	CKAB	
CC[C@@H](C)c1ccccc1NC(=O)c1ccc(C)cc1C	557894	OJKIYEJQMFXESO-CQSZACIVSA-N	281.399	5.069	0	40	CKAB	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H](O)[C@]3(C)CC[C@]21C3	4026003	BLLVZMLLNFFOKV-GECNCUIPSA-N	290.491	5.170	0	40	CKAB	
CC(C)c1ccc(Oc2ccc(C(F)(F)F)cc2N)cc1	14629518	QSCXKLKXXBMXET-UHFFFAOYSA-N	295.304	5.203	0	40	CKAB	
O=C(c1cc(Cl)cc(Cl)c1)C1CCCCCC1	95731247	BOZGDNZRGSRZDE-UHFFFAOYSA-N	271.187	5.147	0	40	CKAB	
Cc1ccc(C(=O)C[C@H](C)CC(C)(C)C)c(Cl)c1	575361433	DZSOMWQVMYPNDK-LBPRGKRZSA-N	266.812	5.294	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(C)cc1Cl	575361442	FQLKSXHMSWOXLZ-GFCCVEGCSA-N	252.785	5.048	0	40	CKAB	
c1ccc(-c2ccc3c(c2)sc2ccccc23)cc1	2583646	SLQWXGMHQCRWHC-UHFFFAOYSA-N	260.361	5.722	0	40	CKAB	
CCC[C@@H]1O[C@](C)(c2ccc3ccccc3c2)OC[C@@H]1CC	4723094	MIXGAJNTDKIVBZ-RYGJVYDSSA-N	298.426	5.254	0	40	CKAB	
CCCCCCC(=O)N(CCCCC)CCCCC	5217952	RNZHCJRYRDXONY-UHFFFAOYSA-N	269.473	5.166	0	40	CKAB	
Clc1cccc(-c2nc3c(ccc4ccccc43)o2)c1	16526133	SCVHQNXMTCNIJF-UHFFFAOYSA-N	279.726	5.301	0	40	CKAB	
C[C@]12CCCC[C@H]1CC[C@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	26570686	YRLBWYBAALVUGC-QMNUTNMBSA-N	290.491	5.170	0	40	CKAB	biogenic
CCCOc1ccccc1CNc1cc(Cl)ccc1C	32145955	BAFAVTAKXOWGHT-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
Cc1nc2cc(C(F)(F)F)ccc2c(Cl)c1C(C)C	95534964	LEQGFMDXQCAKOM-UHFFFAOYSA-N	287.712	5.339	0	40	CKAB	
CCC[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	256103329	CIGFWENQAXVDOM-PWRODBHTSA-N	296.583	7.862	0	40	CKAB	in-vitro
Clc1ccccc1-c1ccc2c(Cl)ccnc2c1	1701644	UJSZQBFZMHBJIZ-UHFFFAOYSA-N	274.150	5.209	0	40	CKAB	
C[C@@H](CC[C@@H](C(=O)O)[C@@H](C)CC(C)(C)C)CC(C)(C)C	4897222	QBTIHZIVENIGSW-SOUVJXGZSA-N	284.484	5.612	0	40	CKAB	
CCCCCC[C@H](C)Oc1ccc(C(F)(F)F)cc1N	8702522	XSWBRYBLQQETKO-NSHDSACASA-N	289.341	5.025	0	40	CKAB	
c1ccc([C@H]2C[C@H](c3ccccc3)c3ccccc3O2)cc1	1023931	USXBLIHNVAJTSN-TZIWHRDSSA-N	286.374	5.342	0	40	CKAB	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)C(=O)[C@]3(C)CC[C@]21C3	2111832	KQWRECMMRGLTCH-IQOMPXODSA-N	288.475	5.378	0	40	CKAB	
CC1CCC2(CC1)NC1=C(C[C@@H](C)CC1)C1=C2C[C@H](C)CC1	73369207	UJUOMEWFAWLGNM-KXSVDRQTSA-N	299.502	5.729	0	40	CKAB	
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CCC=C[C@]3(C)[C@H]1CC2	118929249	VYLBHVHOLJBIFH-UGCZWRCOSA-N	258.449	5.585	0	40	CKAB	
C[C@@]12CC[C@H]3[C@H]4CCC[C@]4(C)CC[C@H]3[C@@]1(C)CC[C@@H](O)C2	3843675	XQLKZBNXYQOCOG-RCGQGYBOSA-N	290.491	5.170	0	40	CKAB	
CCc1cccc(C)c1NCCOc1ccc(C(C)C)cc1	19738062	CYXTWPUQVDZHOG-UHFFFAOYSA-N	297.442	5.172	0	40	CKAB	
CC(=O)c1ccc(Oc2ccc(C(C)C)c(C)c2)cc1	21510501	CMVNKXCGNCDYAS-UHFFFAOYSA-N	268.356	5.113	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)C(C)C)cc2)cc1	78507106	SPYBLZLUVXMRJZ-UHFFFAOYSA-N	266.384	5.145	0	40	CKAB	
FC(F)c1ccc(N(c2ccccc2)c2ccccc2)cc1	217073494	FNXKRCYRFYFZHN-UHFFFAOYSA-N	295.332	6.094	0	40	CKAB	
CC[C@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(OC)cc1	17290187	VKVVHAKNGMXJDU-BGYRXZFFSA-N	298.426	5.391	0	40	CKAB	
Cc1cc(SC(C)(C)C)cnc1SC(C)(C)C	72222832	MYYDYSAKRPIVRD-UHFFFAOYSA-N	269.479	5.171	0	40	CKAB	
Cc1ccc(C(=O)CCC2CCCC2)c2ccccc12	79904160	UOUPFSVZRVTRGR-UHFFFAOYSA-N	266.384	5.301	0	40	CKAB	
CCCCC(=C\C(C)(C)C)/C(=C/C(C)(C)C)CCCC	104134396	XPVCHOAMYULMRI-YTEMWHBBSA-N	278.524	7.312	0	40	CKAB	
Cc1cc(SCc2ccc(Cl)cc2)nc2ccccc12	1465471	IRTYEONYWVFKKE-UHFFFAOYSA-N	299.826	5.489	0	40	CKAB	
CCC(CC)=C(c1ccc(C)cc1)c1ccc(C)cc1	1688092	XHMMJNGDIKTNKF-UHFFFAOYSA-N	264.412	5.925	0	40	CKAB	
Cc1ccc(NC(=S)Nc2ccccc2C(C)C)c(C)c1	6964905	UERSOGJYBNFLNW-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
CCCCC/C=C/C/C=C/C/C=C\CCCCCO	90427610	WFYSUQMCIPGKKK-RNCOHGIQSA-N	264.453	5.568	0	40	CKAB	
Cc1cc(Cl)c2cccc(Sc3ccccc3)c2n1	222692344	SVFGUHVKFJSAFN-UHFFFAOYSA-N	285.799	5.348	0	40	CKAB	
CC(C)c1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1	5384765	TZAJJVSBHJANAG-LFYBBSHMSA-N	299.801	5.115	0	40	CKAB	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CO	13524718	OJISWRZIEWCUBN-KWBDAJKESA-N	290.491	6.124	0	40	CKAB	
Cc1ccccc1C(c1ccccc1)c1ccccc1C	90398728	FXEMFMZCJUUOPF-UHFFFAOYSA-N	272.391	5.484	0	40	CKAB	
CC[C@H](C(=O)c1cc(Cl)ccc1C)c1ccccc1	575357899	CIHSVIDTFPXTOR-HNNXBMFYSA-N	272.775	5.025	0	40	CKAB	
C/C=C/CSCCCCCCSC/C=C/C	1682831	LSYRDOIWGLXAIW-GGWOSOGESA-N	258.496	5.165	0	40	CKAB	
CC1=Nc2ccccc2C(c2ccccc2)(c2ccccc2)O1	4127678	NIGGAKMUVOEAEU-UHFFFAOYSA-N	299.373	5.059	0	40	CKAB	
CCCCC[C@@H](CCCC[C@H](CC)CCCC)C(N)=O	5297941	DUIJYJPOAHLAPZ-SJORKVTESA-N	283.500	5.445	0	40	CKAB	
CC1(C)C[C@H]2CC[C@@]1(C)C1=CC3=C([C@H]12)[C@@H]1CC[C@]3(C)C1(C)C	102454407	DXWCJODTFXPUQI-FPQJDFLISA-N	296.498	6.142	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(Cl)c(CC)c1	575358786	DXGRQVNGTSNELM-UHFFFAOYSA-N	266.812	5.302	0	40	CKAB	
C[C@H]1CC[C@H]2[C@@H](C1)c1sc(=S)[nH]c1SC2(C)C	4744467	LCSMFNSLUAOMEL-YIZRAAEISA-N	285.503	5.210	0	40	CKAB	
Cc1cc(-c2ccccc2)c(-c2nc3ccccc3s2)[nH]1	7986585	DYZQJWDEXCADIY-UHFFFAOYSA-N	290.391	5.267	0	40	CKAB	
c1ccc(C2SCC3(CCCCC3)CS2)cc1	1764282	GNOCWUQFPLGICD-UHFFFAOYSA-N	264.459	5.116	0	40	CKAB	
Clc1cccc(-c2ccc(Cl)c(Cl)c2)c1	2007995	JHBVPKZLIBDTJR-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	
CSc1cccc2sc(Nc3cccc(C)c3)nc12	5087622	YPIXWMSHZPYQIS-UHFFFAOYSA-N	286.425	5.070	0	40	CKAB	
CCOc1ccc(Cl)cc1-c1nc2ccccc2s1	6964451	UZTHJQSHDVQPOJ-UHFFFAOYSA-N	289.787	5.015	0	40	CKAB	
Fc1ccc2nc(-c3cc(Cl)cc(Cl)c3)sc2c1	45920078	ULAOJFXYESOXHE-UHFFFAOYSA-N	298.169	5.409	0	40	CKAB	
C(/C=C\C=C/c1ccccc1)=C/C=C\c1ccccc1	83252750	ZENGMMQJMCPHTK-FWEVORQFSA-N	258.364	5.526	0	40	CKAB	
CC1(C)c2ccccc2-c2ccc3c([nH]c4ccccc43)c21	116898622	OYDSLVZYTZULNO-UHFFFAOYSA-N	283.374	5.627	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(Cl)c(CC)c1	575359246	YHXKRAQHXOMQRE-GFCCVEGCSA-N	266.812	5.302	0	40	CKAB	
Cc1ccc(-c2nc(NCc3ccccc3)sc2C)cc1	3325880	YTODROTVQWGTLC-UHFFFAOYSA-N	294.423	5.039	0	40	CKAB	
CC/C(C)=C\CC/C(C)=C/COc1ccc(C)cc1	17022310	OLSAXLQOVFNUKH-JMMJUIHSSA-N	258.405	5.457	0	40	CKAB	
CC(C)=CCC/C(C)=C/CN1CCCC[C@H]1c1cccnc1	22022980	LTAMQJCRHPXNLE-YWFITGJYSA-N	298.474	5.301	0	40	CKAB	
Cc1cccc(CCC(=O)c2ccc(Cl)cc2Cl)c1	43212002	NDWMOIGIQMMJTQ-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
Cc1cccc2sc(-c3cccc4ccccc34)nc12	45946803	YRMUOJAIZVPWMH-UHFFFAOYSA-N	275.376	5.425	0	40	CKAB	
O=C(c1ccc(-c2ccccc2)cc1)C1CCCCC1	1754428	QUYNUOZXEFNWJM-UHFFFAOYSA-N	264.368	5.117	0	40	CKAB	
CC[C@]1(C)CCC2=C1CC[C@@H]1[C@@H]3CCC(=O)C=C3CC[C@H]21	6168378	HYLSPEVBFQROOR-PDOICOKGSA-N	284.443	5.219	0	40	CKAB	biogenic
c1csc(-c2ccc(-c3cccs3)c3ccccc23)c1	343200	ZSIJUXOIEHXKQE-UHFFFAOYSA-N	292.428	6.297	0	40	CKAB	
Cc1ccc2c(c1)[C@H]1CCC(C)(C)C3=CC(C)(C)[C@@H](N2)[C@]31C	1280585	RHSCLTRBUNHRHG-FPDPHYFHSA-N	295.470	5.665	0	40	CKAB	
c1ccc2c3c(ccc2c1)Nc1ccc2ccccc2c1S3	1684067	PTOPHPNCDGAXGC-UHFFFAOYSA-N	299.398	6.201	0	40	CKAB	
FC(F)(F)c1ccccc1/C=C/c1nc2ccccc2o1	13141614	LRUBGDWIFJMFIR-MDZDMXLPSA-N	289.256	5.017	0	40	CKAB	
Cc1cc(N(C)c2ccccc2)ncc1SC(C)(C)C	72223355	WLDUJIBFJWXOQW-UHFFFAOYSA-N	286.444	5.049	0	40	CKAB	
Clc1ccc(Cc2nc3ccc(Cl)cc3s2)cc1	73638831	IWFZSONPHRPTFG-UHFFFAOYSA-N	294.206	5.194	0	40	CKAB	
Brc1ccc(-c2cccc3ccccc23)s1	95890227	JVPARCBDWRZMIK-UHFFFAOYSA-N	289.197	5.331	0	40	CKAB	
C(Cc1ccccc1)=C(c1ccccc1)c1ccccc1	3136779	ZFARYLBTOFBNFN-UHFFFAOYSA-N	270.375	5.361	0	40	CKAB	
Cc1nc2c(c3c1sc1ccccc13)CCC(C)(C)C2	5371397	FRCCJMMIHGACMP-UHFFFAOYSA-N	281.424	5.273	0	40	CKAB	
Cc1cc(C)c2nc(-c3ccc4ccccc4c3)sc2c1	73635516	AXGPACPVCZMLKG-UHFFFAOYSA-N	289.403	5.733	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cc(Cl)ccc1C	575357957	OEJZBMWUFSTPGD-GFCCVEGCSA-N	252.785	5.048	0	40	CKAB	
CCCC(CCC)C(=O)c1cccc(F)c1C(F)(F)F	575360401	HDFZJEXRRFBJQY-UHFFFAOYSA-N	290.300	5.244	0	40	CKAB	
Cc1ccc(/C=C/c2cc3ccccc3s2)cc1	1000248	OGIAUGGOGPGMEZ-ZHACJKMWSA-N	250.366	5.380	0	40	CKAB	
c1ccc2c3c(ccc2c1)Oc1ccc2ccccc2c1C3	1557363	YJXKFHUWKMZHHW-UHFFFAOYSA-N	282.342	5.690	0	40	CKAB	
CC/C(=C(\CC)c1ccc(OC)cc1)c1ccc(OC)cc1	1586426	VQOAQMIKPYNCMV-VXPUYCOJSA-N	296.410	5.435	0	40	CKAB	
CCCCC[C@H](CCC)COC(=O)c1ccc(C)cc1	1656198	GSTGXKPXKVRCRJ-INIZCTEOSA-N	276.420	5.148	0	40	CKAB	
C[C@@H]1CCC[C@H](CCN(C)CCC2CCCCC2)CC1	4691802	BUWZYKRKXQGJFH-MJGOQNOKSA-N	279.512	5.495	0	40	CKAB	
CC(C)CCCCCCCCCCCCCCO	32227538	VWIXGTHYBZXAPS-UHFFFAOYSA-N	256.474	5.706	0	40	CKAB	in-vitro
Cc1ccc(Cl)c(NSc2ccc(Cl)cc2)c1	3166239	BIKKYTBOMMSHGB-UHFFFAOYSA-N	284.211	5.421	0	40	CKAB	
Cc1c(C2=CCCCC2)c2ccccn2c1C1=CCCCC1	3208258	FCSRRNHSPILFME-UHFFFAOYSA-N	291.438	6.163	0	40	CKAB	
Cc1ccc(Oc2ccc(Cl)c3ccccc23)c(N)c1	14629656	QJTWKHVGUHVNSS-UHFFFAOYSA-N	283.758	5.176	0	40	CKAB	
Cc1c(C)c(C2CCCCC2)c(C)c(C)c1C1CCCCC1	51139440	SIMKGALCUGQRBH-UHFFFAOYSA-N	298.514	7.016	0	40	CKAB	
CC(C)(C)CC(=O)c1ccc(-c2ccccc2)c(F)c1	575357313	FWELJQNLAAMFOC-UHFFFAOYSA-N	270.347	5.112	0	40	CKAB	
C=Cc1ccccc1C=C(c1ccccc1)c1ccccc1	2077615	CRUORFUFJITOIU-UHFFFAOYSA-N	282.386	5.919	0	40	CKAB	
CCCCCNCc1ccc2c(c1)c1ccccc1n2CC	6859308	ZJGJKPRBJBBTME-UHFFFAOYSA-N	294.442	5.094	0	40	CKAB	
CCCC(CCC)C(=O)c1cccc(C)c1Cl	575361506	MKJZFBNAGXJBFS-UHFFFAOYSA-N	252.785	5.048	0	40	CKAB	
Cc1ccc2nc(-c3ccc(Cl)c(Cl)c3)sc2c1	45923497	QBZWTGKCMAVBLL-UHFFFAOYSA-N	294.206	5.579	0	40	CKAB	
C[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2C1	118927007	JIXJERAZNZMBBM-GSDNACIXSA-N	290.491	5.026	0	40	CKAB	
FC(F)(F)c1ccccc1-c1cc(-c2cccs2)no1	216667285	HPDBYSRSTZBCSK-UHFFFAOYSA-N	295.285	5.089	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)C(C)(C)CC)cc2)cc1	575359120	UJUDMTWMOIIVGT-UHFFFAOYSA-N	294.438	5.925	0	40	CKAB	
Cc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1C	73740018	JFRHPZQYWQHTCZ-UHFFFAOYSA-N	298.389	5.309	0	40	CKAB	
CC(C)[C@@](C)(c1ccccc1)[C@@](C)(c1ccccc1)C(C)C	196149874	MXPFGLQFUKPBEZ-SZPZYZBQSA-N	294.482	6.214	0	40	CKAB	
Clc1cccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)c1	216914110	PYCOPEIRBQGFCY-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1cc(C)c(O)c(C)c1	1666505	LFDWPAGUFRPUIH-OALUTQOASA-N	298.426	5.402	0	40	CKAB	
Clc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2)cc1	2526172	BHWVLZJTVIYLIV-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic,in-vitro
Cc1ccc2c(c1)[C@H]1CCC(C)(C)C3=CC(C)(C)[C@H](N2)[C@]31C	4601239	RHSCLTRBUNHRHG-YWMUFLPLSA-N	295.470	5.665	0	40	CKAB	
CCCC(=O)O[C@H](C)CC[C@H]1[C@@H](C(C)C)C[C@@H](CC)[C@H]1C	4783333	LICMODCSGGQGMQ-DUQPFJRNSA-N	296.495	5.453	0	40	CKAB	
Cc1ccc(NCc2ccc(C(C)C)cc2)cc1C	6332717	KKBUESVUKFNAHK-UHFFFAOYSA-N	253.389	5.039	0	40	CKAB	
Cc1ccc2nc(C)cc(Nc3cccc(Cl)c3C)c2c1	77018	OZNHWVNFKJECRK-UHFFFAOYSA-N	296.801	5.557	0	40	CKAB	
Fc1cc(CSc2ccc(Cl)cc2)ccc1Cl	95733482	NJPZZIYKUCUSOJ-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CC=C1	14685559	XWCYDHJOKKGVHC-MKOSUFFBSA-N	284.443	5.286	0	40	CKAB	
CCOc1cccc(CNc2ccc(Cl)c(Cl)c2)c1	32160053	SGZNNRJBBDLSJL-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
Cc1cccc(Cc2nc3cc(C(C)(C)C)ccc3o2)c1	199797770	LKXWMGDXLMQBEI-UHFFFAOYSA-N	279.383	5.025	0	40	CKAB	
CC(C)[C@H]1CC[C@H](C)c2c(-c3ccc(Cl)cc3)n[nH]c21	387877	WLSAUEVETPUDTR-SMDDNHRTSA-N	288.822	5.367	0	40	CKAB	
COC(=O)[C@H](CCC1CCCCC1)CC1CCCCC1	5605933	XQKFXOAYWLGPPQ-QGZVFWFLSA-N	280.452	5.107	0	40	CKAB	
Cc1ccc(C(C)C)c2c1[C@H]1O[C@@H](C)CC[C@@H]1C(C)(C)O2	257268918	MNUINKADDLIHOZ-YEWWUXTCSA-N	288.431	5.146	0	40	CKAB	
Cc1c(C(=O)C(C)(C)C)sc2ccc(Cl)cc12	575243023	GQWVFXJNCBNNRF-UHFFFAOYSA-N	266.793	5.092	0	40	CKAB	
C[C@H]1C[C@@H](C)[C@H](C)[C@H](CNC[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2C)C1	4429400	OVMOYFCMBNEGEJ-XSWYFRFISA-N	293.539	5.213	0	40	CKAB	
c1ccc2c(c1)CCC[C@@H]2NCc1cccc2ccccc12	4695059	STVLVCVLZYGPGU-NRFANRHFSA-N	287.406	5.007	0	40	CKAB	
CCCCC[C@H](O)C[C@H](Nc1ccccc1)c1ccccc1	408732856	ZWYUABIXIJNEFS-PMACEKPBSA-N	297.442	5.171	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cccc(Cl)c1C	575357965	PEPNMXJVJPOFRG-GFCCVEGCSA-N	252.785	5.048	0	40	CKAB	
C(=C1\Cc2cccc3cccc1c23)\c1cccc2ccccc12	3184455	ZRSILJKBAOVUPU-XSFVSMFZSA-N	292.381	6.090	0	40	CKAB	
Cc1ccc2oc(-c3cc(Cl)ccc3Cl)nc2c1	6302125	XUVKTUYYWRHMOE-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
Fc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1	112732016	ZWWHKGWWFLXHAC-UHFFFAOYSA-N	274.644	5.165	0	40	CKAB	
CC(C)c1ccccc1NC(=O)/C=C/c1cccc(Cl)c1	1952211	FFVKGUSPRSNQEH-ZHACJKMWSA-N	299.801	5.115	0	40	CKAB	
CC/C=C/C/C=C/C/C=C\CCCCCCCC(=O)O	13508540	DTOSIQBPPRVQHS-KYNNUBNZSA-N	278.436	5.661	0	40	CKAB	endogenous,in-man
Oc1[s+]c(-c2ccccc2)sc1-c1ccccc1	35352684	FVWLMVCCZWCWBY-UHFFFAOYSA-O	271.386	5.130	0	40	CKAB	
Clc1cc(Cl)c2oc(-c3ccccc3Cl)nc2c1	73639104	WBEZXMVUYOVBGA-UHFFFAOYSA-N	298.556	5.455	0	40	CKAB	
CCCCc1ccc(C(=O)C(CCC)CCC)cc1	211883052	DPJMAIOKMLFMQD-UHFFFAOYSA-N	260.421	5.428	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(CC(C)C)cc1	211915183	DCHUTLQDKIUSDV-UHFFFAOYSA-N	260.421	5.284	0	40	CKAB	
CCc1cccc(NC(=O)Oc2ccc3ccccc3c2)c1	221551	MFVRNBUKCIHJDA-UHFFFAOYSA-N	291.350	5.013	0	40	CKAB	
C[C@H]1CC(O)=C(c2ccccc2)[P@]1(=O)Cc1ccccc1	5340495	CCDHLWCXEOHEAR-QKKBWIMNSA-N	298.322	5.269	0	40	CKAB	
CCC(C)(C)c1ccc(Oc2ccc(N)c(C)c2)cc1	14630873	UXMWVQBFUUXJKI-UHFFFAOYSA-N	269.388	5.057	0	40	CKAB	
Cc1nc2ccccc2nc1-c1cc2cc(Cl)ccc2o1	16265603	YBFNCBJNLYRZAN-UHFFFAOYSA-N	294.741	5.005	0	40	CKAB	
CSc1ccc2c(c1)sc1cc(SC)ccc12	196443722	RSYHTEXJJZAXCW-UHFFFAOYSA-N	276.451	5.498	0	40	CKAB	
CCO[P@@]1(=O)C=C(C(C)(C)C)O[C@H]1c1ccc(F)cc1	552174	JAAWVWNOKHLAMV-VLIAUNLRSA-N	298.294	5.057	0	40	CKAB	
C1=C(c2ccccc2)Nc2ccccc2N=C1c1ccccc1	4334813	PZRXQNCXDUBZHC-UHFFFAOYSA-N	296.373	5.274	0	40	CKAB	
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCO	5962605	AJAKLDUGVSKVDG-UFYCRDLUSA-N	298.555	6.444	0	40	CKAB	biogenic,investigational
CCCC/C=C/CCCCCCCCC(=O)OC	6396516	JEDIPLFNJDRCFD-VOTSOKGWSA-N	254.414	5.027	0	40	CKAB	
Cc1cccc(Nc2cc(C)nc3ccc(Cl)cc23)c1	143862	GBJQTWBTOWNTQC-UHFFFAOYSA-N	282.774	5.249	0	40	CKAB	
CCCC[C@](CC)(CC(=N)C(C)(C)C)c1ccccc1	1662273	YZHYIVHVOFCJGW-LJQANCHMSA-N	273.464	5.981	0	40	CKAB	
CCCc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1	36941155	ZOMJNINPYDQXLG-AWEZNQCLSA-N	260.421	5.284	0	40	CKAB	
CC(C)(C)c1ccc(-c2nc3ccc(F)cc3s2)cc1	45919985	FQTYNYTZUIVOQR-UHFFFAOYSA-N	285.387	5.400	0	40	CKAB	
Cc1cccc2sc(-c3ccc(Cl)c(Cl)c3)nc12	45946775	DZJTYMLRADXDEX-UHFFFAOYSA-N	294.206	5.579	0	40	CKAB	
Clc1ccc2[nH]c(-c3ccc(Cl)c(Cl)c3)nc2c1	70238374	PMFXYRQLOWPPNO-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
Cc1cc(C)c2nc(-c3cccc(Cl)c3Cl)[nH]c2c1	70462770	FYXCLMMQLKJOHW-UHFFFAOYSA-N	291.181	5.154	0	40	CKAB	
CC(C)=C1[C@H]2C=C[C@H]1c1cc3c(cc12)[C@@H]1C=C[C@@H]3C1=C(C)C	104229262	RCZIGGIOCBOELC-VGWMRTNUSA-N	286.418	5.861	0	40	CKAB	
c1ccc(-c2csc(C34CC5CC(CC(C5)C3)C4)n2)cc1	5775853	VYAVFHPSLXDDHE-UHFFFAOYSA-N	295.451	5.278	0	40	CKAB	
CC[C@H](C)CCCCCCCCCCCCCC(=O)O	4556919	MAFSBQRWNXDTRK-KRWDZBQOSA-N	284.484	6.188	0	40	CKAB	biogenic
CCc1cc2c(cc1C(C)=O)[C@@H](C)CC[C@]2(C)CC	1747577	CJSRZDWDUAKQBE-SGTLLEGYSA-N	258.405	5.017	0	40	CKAB	
C[C@H](NCc1ccc([C@@H]2C[C@H]2C)o1)c1cc2ccccc2o1	28309506	JYUFZTSULHYLKP-DVOMOZLQSA-N	295.382	5.000	0	40	CKAB	
c1ccc(Cc2cccc3nc(-c4ccccc4)oc23)cc1	57352793	GKKNJKFNTCGPQI-UHFFFAOYSA-N	285.346	5.086	0	40	CKAB	
CC[C@H](C(=O)c1cc(C)ccc1Cl)c1ccccc1	382636081	CTVVYNMDOJKXLP-AWEZNQCLSA-N	272.775	5.025	0	40	CKAB	
CCCCC[C@@H](CCCC)OC(=O)Nc1ccccc1	1593388	LLBQUPPXROQICJ-MRXNPFEDSA-N	277.408	5.374	0	40	CKAB	
CCCCC[C@H]1C(C)=CC(C)=C(C)[C@@]1(C)CN(C)C	1664093	YLOGIFGKMDRCKI-ZWKOTPCHSA-N	263.469	5.047	0	40	CKAB	
Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	1733811	AVSIMRGRHWKCAY-UHFFFAOYSA-N	264.366	5.262	0	40	CKAB	
Cc1ccccc1NC(=S)Nc1c(C)cccc1C(C)C	6969143	YTOJUVVUYIRVCP-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
Cc1ccc(NC(=O)Nc2cccc(C(C)C)c2)cc1C	51354129	OSQQNAAFFCEPGN-UHFFFAOYSA-N	282.387	5.071	0	40	CKAB	
CCCC[C@@H](CC)CNC(c1ccccc1)c1ccccc1	5553621	HDIZJYHFGSNDOY-GOSISDBHSA-N	295.470	5.582	0	40	CKAB	
C[C@@H](NCc1ccccc1)c1ccc(C2CCCCC2)cc1	15440441	HZAOWLFEAUTGPQ-QGZVFWFLSA-N	293.454	5.585	0	40	CKAB	
O=C(O)CCCC/C=C/CCCCCC[C@H]1C=CCC1	17120436	XADKGDBMULSEAC-WVMJFEGXSA-N	278.436	5.494	0	40	CKAB	biogenic,in-vitro
Cc1cc2nc(-c3cc(Cl)ccc3Cl)[nH]c2cc1C	70461586	PGUOWHMYYAXHDG-UHFFFAOYSA-N	291.181	5.154	0	40	CKAB	
C(=C\C=C/c1ccccc1)\C=C/C=C/c1ccccc1	83252751	ZENGMMQJMCPHTK-PJFZKOEASA-N	258.364	5.526	0	40	CKAB	
Cc1ccc(C(=O)c2ccc3c(c2)oc2ccccc23)cc1	196516184	ZMGQLAASGWMKJT-UHFFFAOYSA-N	286.330	5.125	0	40	CKAB	
CC1(C)C[C@@H](c2nc(-c3ccccc3)cs2)CCS1	495219	YIQSRJVISFAIOK-ZDUSSCGKSA-N	289.469	5.199	0	40	CKAB	
CC(C)(C)[C@H]1COC(c2ccccc2)(c2ccccc2)C1	1689916	TYXDDGUALVVMGC-GOSISDBHSA-N	280.411	5.013	0	40	CKAB	
CC(=O)C[C@H](Sc1ccc(Cl)cc1)c1ccccc1	4114043	PHAXQSBDMLBFDN-INIZCTEOSA-N	290.815	5.153	0	40	CKAB	
Cc1ccc(-c2csc(Nc3ccccc3)n2)cc1C	5588106	IOYOCWFYVRUBCM-UHFFFAOYSA-N	280.396	5.171	0	40	CKAB	
CC[C@@H](C)c1ccccc1OCCNc1cc(C)ccc1C	19737772	FHQLGKQLTSZKSZ-MRXNPFEDSA-N	297.442	5.308	0	40	CKAB	
Cc1ccc(-c2nc3c(Cl)cccc3s2)cc1Cl	45920939	HCGGZQYJXNGYRC-UHFFFAOYSA-N	294.206	5.579	0	40	CKAB	
C1CC[C@H]2[C@H](CC[C@H]3CC[C@H]4CCCC[C@H]43)CC[C@H]2C1	299888450	JYIXXMWSMIGVTF-IGOIZDSHSA-N	274.492	6.199	0	40	CKAB	
C1=C(c2ccccc2)C=C(c2ccccc2)[C@H]1c1ccccc1	1676220	CUFFHBHPQZGOBM-JOCHJYFZSA-N	294.397	5.951	0	40	CKAB	
CC/C(=C(\C[C@H](C)N(C)C)c1ccccc1)c1ccccc1	2022241	INEAPTBUYJMJOM-UNEBPCJRSA-N	293.454	5.348	0	40	CKAB	
Fc1ccc(SCc2ccccc2Cl)cc1Cl	95733281	GLEWWENTACEXCE-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
CC12[C@@H]3CC(C[C@H]31)[C@]2(C)CC[C@]1(C)C2C[C@H]3[C@@H](C2)C31C	100646542	LZOMLKUFFPIQPT-ZAKOPAPGSA-N	270.460	5.131	0	40	CKAB	
Cc1c(C(=O)Cc2cccs2)cccc1-c1ccccc1	575358510	OCJNNTIUGPQMLJ-UHFFFAOYSA-N	292.403	5.149	0	40	CKAB	
Cc1cccc(C)c1NC(=S)Nc1ccc(C(C)C)cc1	79287	XBHUXAPJBZVAOV-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
C[C@@]12CC=C(c3ccccc3)[C@]1(C)CC=C2c1ccccc1	8448368	DFLQKDVNYYWRPM-VXKWHMMOSA-N	286.418	5.974	0	40	CKAB	
Cc1cc(SC(C)(C)C)cnc1Oc1ccccc1	72222132	XZVLKOIRXRUIQM-UHFFFAOYSA-N	273.401	5.073	0	40	CKAB	
Fc1ccc(SCc2ccc(F)c(Cl)c2)cc1F	95733574	OJSWLMCUAYLFKR-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
O=C(c1cccc(OCc2ccccc2)c1)C1CCCCC1	381842574	UPCKXUFBLKZBCQ-UHFFFAOYSA-N	294.394	5.029	0	40	CKAB	
CCCCN(Cc1ccc(Cl)cc1)c1ccccc1	408731891	QMURRQHTYSCEKK-UHFFFAOYSA-N	273.807	5.147	0	40	CKAB	
Cc1cccc(C)c1NC(=O)Oc1ccc2ccccc2c1	1741877	OMNGNQAEHGDZOS-UHFFFAOYSA-N	291.350	5.068	0	40	CKAB	
Cc1cc2c(o1)-c1c(oc3ccccc13)CC[C@@H]2C	5541762	XTAFFVUMTVDKQF-JTQLQIEISA-N	252.313	5.051	0	40	CKAB	biogenic
CC(C)(C)CC(C)(C)NCc1cccc(Cl)c1Cl	6857424	QSKVFNHNNPQAQI-UHFFFAOYSA-N	288.262	5.298	0	40	CKAB	
Fc1ccc(-c2nc(-c3c[nH]c4ccccc34)cs2)cc1	24033909	FCDFJFAACIBRID-UHFFFAOYSA-N	294.354	5.098	0	40	CKAB	
Cc1ccc(C(=O)C[C@H](C)CC(C)(C)C)c2ccccc12	79904109	HVHWDQBOCMSZLY-AWEZNQCLSA-N	282.427	5.793	0	40	CKAB	
Clc1ccc(-c2cc(-c3ccccc3)n[nH]2)c(Cl)c1	95094734	BPKPUPGBXYEWEL-UHFFFAOYSA-N	289.165	5.051	0	40	CKAB	
CC(C)(C)c1ccc(-n2c3ccccc3c3ccccc32)cc1	96937734	WCKADLRYWIXOEW-UHFFFAOYSA-N	299.417	6.081	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1c(C)ccc2ccccc12	160811477	KFBYBAVFUPKWQA-OAHLLOKOSA-N	268.400	5.547	0	40	CKAB	
CC(C)=C[C@H]1[C@H](C(=O)Nc2cccc3ccccc23)C1(C)C	2273351	HYVFNMKXNMTZCA-FUHWJXTLSA-N	293.410	5.017	0	40	CKAB	
c1ccc([C@H]2C3=C(CCCC3)Oc3ccccc32)cc1	2292497	MVNSVWXVRQNQLW-LJQANCHMSA-N	262.352	5.039	0	40	CKAB	
CC[C@H](C)NCc1ccc(-c2cc(Cl)cc(Cl)c2)o1	7524728	IUBDFDXKFQKQFA-JTQLQIEISA-N	298.213	5.142	0	40	CKAB	
Clc1ccc(NCc2cccc3[nH]ccc23)c(Cl)c1	15423575	LQNDSCGJKYGYCR-UHFFFAOYSA-N	291.181	5.087	0	40	CKAB	
CCCCCCc1ccc(NC(=O)c2cccc(C)c2)cc1	16638430	UVFQWEXOPZTYPS-UHFFFAOYSA-N	295.426	5.370	0	40	CKAB	
Clc1ccc2oc(-c3c(Cl)cccc3Cl)cc2c1	216944275	BIQMNVPEVXVMFI-UHFFFAOYSA-N	297.568	6.060	0	40	CKAB	
CN1c2ccccc2Sc2ccc3ccccc3c21	1671864	VRSNOKUFYFUONO-UHFFFAOYSA-N	263.365	5.072	0	40	CKAB	
CC(C)(C)c1ccc(Oc2ccc(N)cc2Cl)cc1	3159250	DWWQSGQVBXVJDG-UHFFFAOYSA-N	275.779	5.012	0	40	CKAB	in-vitro
O=C(O[C@H]1CCC/C=C/CCCC1)c1ccc(Cl)cc1	8649167	LYSUNADPOLHCLA-PYKQWIPUSA-N	292.806	5.166	0	40	CKAB	
CC1(C)C[C@@H]2CC[C@]1(C)C1=CC3=C([C@H]12)[C@@H]1CC[C@]3(C)C1(C)C	102454395	DXWCJODTFXPUQI-JXZWTLRPSA-N	296.498	6.142	0	40	CKAB	
c1ccc(-c2ccc(-c3cc4ccccn4c3)cc2)cc1	2252070	ZIRYZYMUPQKNLM-UHFFFAOYSA-N	269.347	5.273	0	40	CKAB	biogenic
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@@H](C)O	5370760	OGVFFFGVTCQEQX-WQRXIGCASA-N	264.453	5.567	0	40	CKAB	
CC(C)(C)CC(C)(C)NCc1ccc(Cl)c(Cl)c1	6857364	UPTYJFUWPZYQFE-UHFFFAOYSA-N	288.262	5.298	0	40	CKAB	
C[N+]1=C(/C=C/c2ccccc2Cl)C(C)(C)c2ccccc21	16890055	HXECZOIPHDEMKR-OUKQBFOZSA-N	296.821	5.059	0	40	CKAB	
CCCCc1ccc(NC(=O)c2cc(C)c(C)cc2C)cc1	225644289	LEJXUOIKHMSEGC-UHFFFAOYSA-N	295.426	5.207	0	40	CKAB	
Cc1ccc(CSc2cccc3ccccc23)cc1	409178251	KACHMTZASYQVMA-UHFFFAOYSA-N	264.393	5.441	0	40	CKAB	
CCC(C)(C)C(=O)c1cccc(-c2ccccc2)c1C	575358511	OEPXDDKNKFZUHX-UHFFFAOYSA-N	266.384	5.281	0	40	CKAB	
c1ccc2c(c1)N[C@@]13CCCC[C@H]1CC1=C(CCCC1)N23	493715	YRSHIRVWJRIOOW-HNAYVOBHSA-N	280.415	5.037	0	40	CKAB	
Clc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1	576239	OILFGJQNCFDONI-UHFFFAOYSA-N	286.589	5.259	0	40	CKAB	
C(=C/C(c1ccccc1)c1ccccc1)\c1ccccc1	1724403	RDCOLDLJNDPOTK-WUKNDPDISA-N	270.375	5.532	0	40	CKAB	
CC(C)=CCC/C(C)=C/CC[C@@]1(C)CCc2ccccc2O1	2087151	QOIMZRFCPRQQNC-DGKKPVBHSA-N	298.470	6.243	0	40	CKAB	biogenic
CC(C)CC[C@@H](CCN[C@@H](C)c1ccccc1)c1ccco1	5268343	FTVXPLWEAUXBLY-HKUYNNGSSA-N	299.458	5.540	0	40	CKAB	
CC(C)c1ccc([C@@H](O)c2ccc(Cl)cc2Cl)cc1	104039261	QLVYUOPZCWJSFB-MRXNPFEDSA-N	295.209	5.199	0	40	CKAB	
Cc1c(Cl)cccc1C(=O)C[C@@H](C)CC(C)(C)C	575357958	OICMDMTYXWNDMO-LLVKDONJSA-N	266.812	5.294	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1c(OC)ccc2ccccc12	575358280	FJIAQMCXSNMREE-AWEZNQCLSA-N	284.399	5.248	0	40	CKAB	
CC[C@@H](c1ccccc1)[C@@H](CC)c1ccc(N(C)C)cc1	1641554	SXKCBAWDWZFAGK-PMACEKPBSA-N	281.443	5.440	0	40	CKAB	
CCCC[C@H](CC)CNCc1ccc(Cl)cc1Cl	4688991	LTKJJYIRFYNXDE-LBPRGKRZSA-N	288.262	5.299	0	40	CKAB	
CCCCCC[C@@H](C)NCc1cccc2ccccc12	4695053	GWWSXDUHNWOZPU-MRXNPFEDSA-N	269.432	5.288	0	40	CKAB	
CCCC/C=C\C=C/C=C\CCCCCCCC(=O)O	17104590	CUXYLFPMQMFGPL-YOZCVXGASA-N	278.436	5.661	0	40	CKAB	
CCCCc1ccc(C(=O)[C@@H](CC)c2ccccc2)cc1	37355120	GJKINOJKSRMERD-IBGZPJMESA-N	280.411	5.406	0	40	CKAB	
Clc1cccc(Nc2nc3ccc(Cl)cc3s2)c1	89065142	AWFDIQPOVMNDTM-UHFFFAOYSA-N	295.194	5.347	0	40	CKAB	
CCCC[C@H](/C=C/c1ccc2ccccc2n1)CC	1555494	BSFNHJSMFAEMEH-HFBDAHEESA-N	253.389	5.464	0	40	CKAB	
O=C(O)[C@H](c1ccc(-c2ccccc2)cc1)C1CCCCC1	2042224	VXLJAYJMIPRPOR-IBGZPJMESA-N	294.394	5.102	0	40	CKAB	
CCc1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1	16162208	HRLBJIQBAAZHRY-UHFFFAOYSA-N	292.165	5.364	0	40	CKAB	
Cc1ccc2nc(-c3ccc(C(C)C)cc3)oc2c1C	73639611	CXOVDSQHDGJFAX-UHFFFAOYSA-N	265.356	5.235	0	40	CKAB	
CC(C)c1ccccc1-c1ccc(Br)cc1	95728130	UIEBQDWIFJOFMP-UHFFFAOYSA-N	275.189	5.240	0	40	CKAB	
Oc1cc(/N=N/c2cccc(Cl)c2)c2ccccc2c1	107781742	ZDDDQLSFVPQACT-VHEBQXMUSA-N	282.730	5.614	0	40	CKAB	
CC(=O)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C	5824802	LTUMRKDLVGQMJU-VHSABMJYSA-N	262.437	5.775	0	40	CKAB	
Nc1cc(F)ccc1Oc1ccc(Cl)c2ccccc12	14629972	DSTUUKQWGRGLTI-UHFFFAOYSA-N	287.721	5.007	0	40	CKAB	
Cc1nc(Oc2ccccc2)ccc1SC(C)(C)C	72224211	KTOYXIQSPZSVQD-UHFFFAOYSA-N	273.401	5.073	0	40	CKAB	
CCCC[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1	100029502	QYGWJCMCLQAINT-FNCFJJJESA-N	264.497	6.590	0	40	CKAB	
c1ccc2c(S[C@@H]3CC[C@H]4C[C@@H]5C[C@@H]4[C@@H]3C5)nccc2c1	104124593	PVLRSAQWCFHLFQ-SHAWWILOSA-N	295.451	5.152	0	40	CKAB	
CCCCCC(=O)O[C@@H]1CCCC[C@@H]1C1CCCCC1	1614606	HEGUUMCBMBPZIS-IAGOWNOFSA-N	280.452	5.249	0	40	CKAB	
c1ccc2nc(-c3cc4ccccc4s3)ccc2c1	37866050	WIODVQPPNKPCJA-UHFFFAOYSA-N	261.349	5.117	0	40	CKAB	
O=C(c1cc(C(F)(F)F)ccc1Cl)C1CCCCC1	49891516	VIUZRHIMIWCUDC-UHFFFAOYSA-N	290.712	5.122	0	40	CKAB	
CC[C@@H](C)c1ccc(NC(=O)c2ccc(C)cc2C)cc1	557892	KZDOBHAYRINLLL-CQSZACIVSA-N	281.399	5.069	0	40	CKAB	
C[C@H](NC1c2ccccc2-c2ccccc21)c1ccccc1	5937043	GCHPYYMTNJIRBC-HNNXBMFYSA-N	285.390	5.107	0	40	CKAB	
COc1ccc2ccccc2c1C(=O)CCC1CCCC1	575358612	WLYOFBWDJLPRKU-UHFFFAOYSA-N	282.383	5.002	0	40	CKAB	
O=C(c1ccc(C(F)(F)F)c(Cl)c1)C1CCCCC1	575360894	RCQBYXWWZBVXPW-UHFFFAOYSA-N	290.712	5.122	0	40	CKAB	
CC[C@@H](C)CCCCCCCCCCCCCC(=O)OC	28631443	NMNGCYQFGHXXPY-GOSISDBHSA-N	298.511	6.277	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(C)cc1Cl	575361443	FQLKSXHMSWOXLZ-LBPRGKRZSA-N	252.785	5.048	0	40	CKAB	
Cc1ccc(/C=C/c2ccccc2-c2ccccc2)cc1	2077516	WBPMNMGYDPGXAS-FOCLMDBBSA-N	270.375	5.832	0	40	CKAB	
c1ccc(-c2cccc3sc4ccccc4c23)cc1	2583645	VMXRUUFRMHNVDM-UHFFFAOYSA-N	260.361	5.722	0	40	CKAB	
CCOC(=O)Nc1ccc2c3c(cccc13)-c1ccccc1-2	1730701	GJAJDMJVIYHOBG-UHFFFAOYSA-N	289.334	5.056	0	40	CKAB	
Cc1ccc([C@@H](c2ccc(C)o2)c2cc(C)ccc2O)cc1	5546221	ZJUMBCNMXVAMRQ-HXUWFJFHSA-N	292.378	5.091	0	40	CKAB	biogenic
Cc1cc(C)c2oc(-c3ccc(Cl)c(Cl)c3)nc2c1	16268737	REWSMMQSLVCXCM-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
Clc1ccc2nc(C3CC3)cc(-c3ccccc3)c2c1	32616740	IZWIZZVYEUTPIZ-UHFFFAOYSA-N	279.770	5.433	0	40	CKAB	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2C(=O)CCC[C@@]21C	36469145	VJIOBQLKFJUZJB-IBOOZMTFSA-N	276.464	5.256	0	40	CKAB	in-vitro
CC[n+]1c(/C=C2/C=C(C)[C@@H](C)[C@@H](C)C2)sc2ccccc21	4182249	NZHKTGOPQBLMSY-HYRSGWHKSA-N	298.475	5.214	0	40	CKAB	
Cc1nc(-c2ccc(C)c(C)c2)c(-c2ccccc2)s1	6503773	IBAJYSZJEOCXRX-UHFFFAOYSA-N	279.408	5.402	0	40	CKAB	
Cc1ccc2nc(-c3ccc(C(C)(C)C)cc3)oc2c1C	73639608	IUJCVMPJVVOSTG-UHFFFAOYSA-N	279.383	5.409	0	40	CKAB	
Cc1ccc([C@@H](C)N[C@@H](C)c2cc3ccccc3[nH]2)cc1C	95986436	RXFWRKDZISHARF-CVEARBPZSA-N	292.426	5.197	0	40	CKAB	
C[C@H](CC(=O)c1cc(F)cc(Cl)c1)CC(C)(C)C	575357892	BBGLDJIACFPUHY-SNVBAGLBSA-N	270.775	5.124	0	40	CKAB	
Fc1ccc(SCc2cccc(Cl)c2)cc1Cl	95733330	VFIURLJBRXXOCF-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
CCCCCC1CCC(c2ccc(OCC)cc2)CC1	33607928	GJHKWLSRHNWTAN-UHFFFAOYSA-N	274.448	5.939	0	40	CKAB	
CCCCC/C=C\C/C=C\CC/C=C/CCCC(=O)OC	64220084	UHRQLTPSFITDRF-AXERUTLSSA-N	292.463	5.749	0	40	CKAB	
C[C@]12CCCC[C@@H]1CC[C@H]1[C@@H]3CC[C@](C)(O)[C@@]3(C)CC[C@H]12	81149569	YRLBWYBAALVUGC-JPDRSCFKSA-N	290.491	5.170	0	40	CKAB	
CCCCC[C@@H]1OC[C@@]2(CC)C(C)=C[C@@H](C)[C@H]1[C@H]2C	102988261	KCIURIHXMOEWIK-MWIANEHASA-N	264.453	5.210	0	40	CKAB	
CC(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@]32OC4)C1	104381724	YXIFRNHSLPUICT-FFDFYAMSSA-N	290.491	5.434	0	40	CKAB	
CC[C@H](C(=O)Nc1ccccc1[C@H](C)CC)c1ccccc1	4666313	AJAARHRLTAWTRL-WBVHZDCISA-N	295.426	5.332	0	40	CKAB	
CC/C=C\C/C=C\C/C=C\CCCCCCCC(N)=O	38634653	NHUOWASJBBPFMB-PDBXOOCHSA-N	277.452	5.061	0	40	CKAB	
Cc1ccc(CCC(=O)c2cccc(Cl)c2Cl)cc1	43212067	PDYOJLSFHUXWJD-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
CC(=O)c1ccccc1[C@H](C)c1ccc2ccccc2c1	65734074	BPCKOFVJQVQKKO-CQSZACIVSA-N	274.363	5.194	0	40	CKAB	in-vitro
C1=C(c2ccccc2)S/C(=C/c2ccccc2)S1	297048	YFUMLIHULJCSOF-LFIBNONCSA-N	268.406	5.464	0	40	CKAB	
Clc1ccc(-c2nc3ccccc3s2)cc1Cl	1665487	FWRIWWGEEYRCHR-UHFFFAOYSA-N	280.179	5.270	0	40	CKAB	
CCC(C)(C)c1ccc(Oc2ccc(N)cc2C)cc1	14630560	YYUDWUPLJXQPBW-UHFFFAOYSA-N	269.388	5.057	0	40	CKAB	
c1ccc(C2(NCc3csc4ccccc34)CCC2)cc1	65275645	VRBVWSUCZUJRIT-UHFFFAOYSA-N	293.435	5.070	0	40	CKAB	
Cc1c2c(c(C)c3c1[C@@H]1C=C[C@@H]3C13CC3)[C@@H]1C=C[C@@H]2C12CC2	101010159	OLTUMAWLSLCRTM-VGWMRTNUSA-N	286.418	5.365	0	40	CKAB	
Cc1sc(-c2ccsc2)nc1-c1ccc(F)c(F)c1	8102648	YGAZXEWJLYCIHA-UHFFFAOYSA-N	293.363	5.125	0	40	CKAB	
Clc1ccc2[nH]c(-c3ccc4ccccc4c3)nc2c1	43257992	BWJWMQRJSWLBEV-UHFFFAOYSA-N	278.742	5.037	0	40	CKAB	
Cc1ccc(Cl)cc1C(=O)c1cc(Cl)ccc1Cl	95916582	NILQELNPIPBRSD-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
CCCCC(=O)c1ccc(-c2ccc(CCC)cc2)cc1	575243074	PFZXHHDVGLZLJQ-UHFFFAOYSA-N	280.411	5.679	0	40	CKAB	
Cc1cccc(Nc2nc(-c3ccc(C)cc3C)cs2)c1	295944	PCOSYLLVLCANOL-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
Cc1ccc([C@H](C)CCC(=O)C=Cc2ccccc2)cc1	4266664	CEMDYGVWFNPYCB-QGZVFWFLSA-N	278.395	5.161	0	40	CKAB	biogenic
CC[C@](C)(O)CC/C=C(/C)CC/C=C(/C)CCC=C(C)C	5923664	SAHYANTVORDRQI-ZRIKDMQPSA-N	292.507	6.347	0	40	CKAB	
Cc1cc(C)c2nc(Nc3ccc(F)cc3)cc(C)c2c1	41127796	OUKIXYJQUQGJIX-UHFFFAOYSA-N	280.346	5.043	0	40	CKAB	
Cc1c(C(=O)CC(C)C)sc2ccc(Cl)cc12	575243214	USHUIJUNDBMPBD-UHFFFAOYSA-N	266.793	5.092	0	40	CKAB	
C[C@@H](CC(=O)c1ccc(Cl)c(F)c1)CC(C)(C)C	575357937	KNEBWOYXITUVDV-JTQLQIEISA-N	270.775	5.124	0	40	CKAB	
CCCCCCN(CCCCCC)C(=O)c1ccoc1C	2754569	RMWMTPWBLLNKGD-UHFFFAOYSA-N	293.451	5.191	0	40	CKAB	
C[C@@]12CC3CC(NC/C=C/c4ccccc4)(C1)C[C@](C)(C3)C2	6586754	PYSJJMXETHGNHZ-SDKVNBGOSA-N	295.470	5.038	0	40	CKAB	
Cc1ccc2nc(-c3ccc(Cl)c(Cl)c3)oc2c1	73639967	FVCPHWDIHCBEFL-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
CCCCC/C=C/C/C=C\C/C=C\CCCCCO	90427606	WFYSUQMCIPGKKK-SAAUORLLSA-N	264.453	5.568	0	40	CKAB	
CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@]21C	263592835	AOXRBFRFYPMWLR-XHHHBCLVSA-N	288.475	5.090	0	40	CKAB	
Cc1ccc(C(=O)[C@@H](C)c2ccc(CC(C)C)cc2)s1	165844	VTNXPNVFBNHJNW-AWEZNQCLSA-N	286.440	5.241	0	40	CKAB	
CCCC1(CCC)c2ccccc2C(=O)c2ccccc21	1570048	QUJATLONCUEBBQ-UHFFFAOYSA-N	278.395	5.117	0	40	CKAB	
C[C@H]1CC(O)=C(c2ccccc2)[P@@]1(=O)Cc1ccccc1	5340492	CCDHLWCXEOHEAR-LHSJRXKWSA-N	298.322	5.269	0	40	CKAB	
Cc1cc(C)cc(NCc2ccc(OCCC(C)C)cc2)c1	19737758	JQNKNIDLLOHRHA-UHFFFAOYSA-N	297.442	5.340	0	40	CKAB	
Clc1cccc2sc(-c3ccc4ccccc4c3)nc12	45920902	NMLFDJKBLPTQMV-UHFFFAOYSA-N	295.794	5.770	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(OC(C)(C)C)cc1	575357724	NHISHAJJYIEJBR-AWEZNQCLSA-N	276.420	5.263	0	40	CKAB	
Clc1ccccc1C[C@H](c1ccccc1)N1CCCCC1	1667636	YRTHYOVIEOXRRP-LJQANCHMSA-N	299.845	5.110	0	40	CKAB	
Cc1ccc2c(c1)[C@H](c1ccccc1)c1ccccc1O2	4127692	AQUMPWUYLKKFQH-HXUWFJFHSA-N	272.347	5.281	0	40	CKAB	
COc1ccc2ccccc2c1CNC1CCCCCCC1	7523473	RQKDPAFMWPJTBN-UHFFFAOYSA-N	297.442	5.051	0	40	CKAB	
CC1=Nc2ccccc2/C1=C/c1c(C)[nH]c2ccccc12	17004182	QZEAODHCQJHGHR-GZTJUZNOSA-N	272.351	5.123	0	40	CKAB	
Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC[C@H]2CCCC[C@]21C	103208150	AIBYDQVULQUSCX-QYRPDUKASA-N	282.471	5.940	0	40	CKAB	
Cc1[nH]c2ccccc2c1/C=C\c1c[nH]c2ccccc12	4962763	MWUSBNUEGJCYFM-KHPPLWFESA-N	272.351	5.128	0	40	CKAB	
CCCCCc1ccc(C(=O)c2ccccc2Cl)cc1	43210208	BYKASHPPKBYLOO-UHFFFAOYSA-N	286.802	5.304	0	40	CKAB	
c1ccc2c(S[C@H]3CC[C@@H]4C[C@H]5C[C@H]3[C@H]4C5)nccc2c1	104124588	PVLRSAQWCFHLFQ-JKHOMCNOSA-N	295.451	5.152	0	40	CKAB	
Fc1ccc(CN(c2ccccc2)c2ccccc2)cc1	146333195	UXDLQIHANSWFRT-UHFFFAOYSA-N	277.342	5.164	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cc(Cl)cc(Cl)c1	575357923	JIVYTJRQBQZMAM-SNVBAGLBSA-N	273.203	5.393	0	40	CKAB	
C[C@H](CC(=O)c1ccc(Cl)s1)CC(C)(C)C	36943081	VVNSCDRYPFUFBY-SECBINFHSA-N	258.814	5.047	0	40	CKAB	
CCCCCCc1ccc(C(=O)CCC2CCCC2)cc1	575357619	UCODHYVFIKHTEP-UHFFFAOYSA-N	286.459	5.963	0	40	CKAB	
COc1ccc2ccccc2c1C(=O)C[C@@H](C)CC(C)(C)C	575358407	MADOGTNIWBOCNT-CQSZACIVSA-N	298.426	5.494	0	40	CKAB	
Cc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)c(Cl)c1	575361432	DZSOMWQVMYPNDK-GFCCVEGCSA-N	266.812	5.294	0	40	CKAB	
Cc1nc2c(o1)CCc1ccccc1[C@@H]2C1CCC(C)CC1	1857779239	LTITYSHDILLMDK-ZVYVSMAVSA-N	295.426	5.040	0	40	CKAB	
Cc1ccc(C)c(-c2csc(Nc3ccc(F)cc3)n2)c1	295776	MJCNOPIGFHIULJ-UHFFFAOYSA-N	298.386	5.310	0	40	CKAB	
CCc1cc2c(cc1C(C)=O)[C@@H](C)CC[C@@]2(C)CC	1747578	CJSRZDWDUAKQBE-KPZWWZAWSA-N	258.405	5.017	0	40	CKAB	
C=Cc1ccccc1/C=C/c1ccc2ccccc2c1	2077524	HFBYMOCGFHSGGA-ACCUITESSA-N	256.348	5.653	0	40	CKAB	
c1ccc(-c2ccc(CNC3CCCCCCC3)o2)cc1	7524271	LNBNDRPZWBXLNP-UHFFFAOYSA-N	283.415	5.149	0	40	CKAB	
CC(C)c1ccc([C@H](O)c2ccc(Cl)cc2Cl)cc1	104039257	QLVYUOPZCWJSFB-INIZCTEOSA-N	295.209	5.199	0	40	CKAB	
CCCCN[C@@H](CC)c1ccc(OCc2ccccc2)cc1	222637328	PDHAFCCYCFJAKI-FQEVSTJZSA-N	297.442	5.106	0	40	CKAB	
CC[C@H](C(=O)c1c(C)cccc1Cl)c1ccccc1	575362003	UDQHVTSJZMSCGD-AWEZNQCLSA-N	272.775	5.025	0	40	CKAB	
ClC1=Nc2ccccc2Sc2ccc(Cl)cc21	1776010764	CSAQLSWGQCGCLV-UHFFFAOYSA-N	280.179	5.122	0	40	CKAB	
CC1=CC(C)(C)Nc2ccc(CSc3ccccc3)cc21	1558165	FJCXJDYIKMDJRN-UHFFFAOYSA-N	295.451	5.586	0	40	CKAB	in-vitro
Cc1cc(O)c(C2CCCCC2)cc1C1CCCCC1	2683887	GYZJTUILUYNCKG-UHFFFAOYSA-N	272.432	5.796	0	40	CKAB	
CCCCNCc1ccc(-c2cc(Cl)ccc2Cl)o1	7261707	QJPPWYDHFVLSHS-UHFFFAOYSA-N	298.213	5.143	0	40	CKAB	
CC[C@H](C)CCCCCCCCCCCCCC(=O)OC	28631444	NMNGCYQFGHXXPY-SFHVURJKSA-N	298.511	6.277	0	40	CKAB	
FC(F)(F)c1ccc(Cl)c2scc(Cl)c12	228955784	OZIFSTUFBRBMKS-UHFFFAOYSA-N	271.090	5.227	0	40	CKAB	
CCc1cccc(C)c1C(=O)c1cc(Cl)cc(Cl)c1	408605220	XPSCKCWLLMYYGK-UHFFFAOYSA-N	293.193	5.095	0	40	CKAB	
CCCCCC[C@H](C)OC(=O)Nc1cccc2ccccc12	1599183	AAMFJRVOHLKXLD-HNNXBMFYSA-N	299.414	5.747	0	40	CKAB	
CCCCCCOc1ccc(-c2ccc(C(C)=O)cc2)cc1	3152617	BWUSLWLQDNEYFY-UHFFFAOYSA-N	296.410	5.515	0	40	CKAB	
CCCCCC(=O)O[C@@H](C)CC[C@H](CC)CCCC	4410498	IDDUNDCVJUHAPS-JKSUJKDBSA-N	270.457	5.495	0	40	CKAB	
CC(c1ccc([C@H]2CC23CC3)o1)c1ccc([C@@H]2CC23CC3)o1	5384813	XWFQMXAWNXJJKT-AGUYFDCRSA-N	294.394	5.559	0	40	CKAB	
Cc1ccccc1-c1nc2c(C)c(Cl)c(C)cc2o1	73642168	JGAWLNOPYXXHSY-UHFFFAOYSA-N	271.747	5.073	0	40	CKAB	
Cc1cc([C@H]2C[C@@H]3CC[C@H]2C3)c(O)c([C@@H]2C[C@H]3CC[C@H]2C3)c1	102674090	AXOHAQBXUBUNOQ-MULDDASSSA-N	296.454	5.508	0	40	CKAB	
CC(C)c1ccc([C@H](O)c2ccc(Cl)c(Cl)c2)cc1	109712289	GBZNONXJQSMLOH-INIZCTEOSA-N	295.209	5.199	0	40	CKAB	
FC(F)c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12	575629261	NSTKMJJWUWWPRN-UHFFFAOYSA-N	277.701	5.426	0	40	CKAB	
C=C[C@@](C)(C=Cc1ccc(O)cc1)CCC=C(C)C	13375448	LFYJSSARVMHQJB-GOSISDBHSA-N	256.389	5.344	0	40	CKAB	
Oc1ccc2occ(-c3ccc(-c4ccccc4)cc3)c2c1	96223215	NNPZGRRVESOMPZ-UHFFFAOYSA-N	286.330	5.472	0	40	CKAB	
c1ccc2c(c1)O[C@]13CCCC[C@H]1CC1=C(CCCC1)N23	494320	LZSMCHVZFKNRHN-HNAYVOBHSA-N	281.399	5.004	0	40	CKAB	
CCCCCCSc1nc(-c2ccccc2)cs1	1787410	AMKJREUBQRNLLW-UHFFFAOYSA-N	277.458	5.483	0	40	CKAB	
CCCC[C@@H](CC)C(=O)n1c2c(c3ccccc31)CCCC2	2727631	WTACBEFUZCONON-OAHLLOKOSA-N	297.442	5.377	0	40	CKAB	
Cc1ccc2c(c1)[C@@H](c1ccccc1)[C@H](c1ccccc1)N2	3852511	ZXBKACYTQXFSBP-RTWAWAEBSA-N	285.390	5.294	0	40	CKAB	biogenic
Cc1ccc(C)c(OC(=O)Nc2cccc3ccccc23)c1	1732215	UDFKJSDMTJULEH-UHFFFAOYSA-N	291.350	5.068	0	40	CKAB	
CC(C)=CCC/C(C)=C\CC(C)(C)CNCC(C)C	2116410	DKMYBUGWVUTDML-BOPFTXTBSA-N	265.485	5.341	0	40	CKAB	biogenic
Cc1ccc(Nc2nc3ccccc3s2)cc1Cl	67051	KOKNHIGKSUUWCU-UHFFFAOYSA-N	274.776	5.002	0	40	CKAB	
Clc1cccc(-c2cc(Cl)ccc2Cl)c1	2007787	ONNCPBRWFSKDMQ-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	biogenic,in-vitro
Clc1cccc(Cl)c1-c1c(Cl)cccc1Cl	2526159	PXAGFNRKXSYIHU-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	in-vitro
CC[C@@H](C)c1ccc(Oc2ccc(N)cc2Cl)cc1	14630085	RKPJQUWWYQWUOE-LLVKDONJSA-N	275.779	5.228	0	40	CKAB	
CC(C)c1ccc([C@H](C)N[C@H](C)CCc2ccco2)cc1	21059568	QDFXNWPISVWGCZ-CVEARBPZSA-N	285.431	5.075	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cccc(-c2ccccc2)c1C	575358361	HZTGKVZYQBDOJM-KRWDZBQOSA-N	294.438	6.061	0	40	CKAB	
Cc1c(C)c(C)c(CC(C)(C)C)c(CC(C)(C)C)c1C	1722246	ULDLEROKNIHNLZ-UHFFFAOYSA-N	274.492	6.097	0	40	CKAB	
CCCCc1cc(=O)oc2cc3occ(C(C)(C)C)c3cc12	2150476	MKOSJGFTEBRWFO-UHFFFAOYSA-N	298.382	5.179	0	40	CKAB	biogenic
Clc1ccc(SCCCCOc2ccccc2)cc1	3470174	MFOLWXHVVBLGOI-UHFFFAOYSA-N	292.831	5.291	0	40	CKAB	
CCc1cccc(C)c1NC[C@@H](CC)Oc1ccc(C)cc1	19738069	UZHQIZJZRPBQNU-GOSISDBHSA-N	297.442	5.135	0	40	CKAB	
Cc1cccc(CCC(=O)c2cc(Cl)cc(Cl)c2)c1	43212007	OVNBNKBETXRVOA-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
CCCC/C=C/O/C=C\C=C/CCCCCCCC(=O)O	62612369	NQNHRHWFZHFAAH-KDGONSMOSA-N	294.435	5.592	0	40	CKAB	
CO[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1	118925367	MLAQNICCQOMHGP-HLXURNFRSA-N	288.475	5.354	0	40	CKAB	
CCN1c2ccccc2[C@@](C)(c2ccccc2)CC1(C)C	2058033	OGKOPTDGLKQQQS-HXUWFJFHSA-N	279.427	5.001	0	40	CKAB	
Cc1ccccc1CSc1c(C)[nH]c2ccccc12	2718340	AEARHXOPSLSOPT-UHFFFAOYSA-N	267.397	5.077	0	40	CKAB	
CC(C)C[C@H](C)[C@H](C)CC(C)(C)c1ccc(O)cc1	16575073	YCVMGVWHMUYRMQ-LSDHHAIUSA-N	262.437	5.378	0	40	CKAB	
Clc1cccc(-c2cc(-c3cc4ccccc4o3)n[nH]2)c1	216696124	MZJLUIUWDXKTFM-UHFFFAOYSA-N	294.741	5.143	0	40	CKAB	
CC1=C(/C=C\C(C)=C/C=C/C(C)=C\CO)C(C)(C)CC=C1	299888793	XWCYDHJOKKGVHC-CNUXSUDZSA-N	284.443	5.286	0	40	CKAB	
Clc1ccc(/C=C/C2SCCCS2)cc1Cl	481696	AXMSMSLADBCLRA-HWKANZROSA-N	291.268	5.203	0	40	CKAB	
C1=C[C@@H]2[C@@H](c3ccccc3)c3c(ccc4ccccc34)[C@@H]2C=C1	1727960	SRTVBNKEBZKVHE-RZUBCFFCSA-N	294.397	5.811	0	40	CKAB	
CC[C@H](C(=O)c1cccc(Cl)c1C)c1ccccc1	575357980	UMMRZAUYRUKRMD-AWEZNQCLSA-N	272.775	5.025	0	40	CKAB	
Cc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1Cl	382330	ASECIUFFBVBGLP-UHFFFAOYSA-N	295.769	5.054	0	40	CKAB	
Cc1cc(O)cc(C(C)C)c1[C@H]1Nc2ccccc2S1	1670243	OOIWORWZLZCFPP-KRWDZBQOSA-N	285.412	5.040	0	40	CKAB	
CC(C)C1c2ccccc2C(C(C)C)c2ccccc21	3156536	KYBASOBJNKQTPS-UHFFFAOYSA-N	264.412	5.576	0	40	CKAB	
c1ccc([C@@H]2C3=C(Oc4ccccc42)c2ccccc2C3)cc1	4866330	QISOIWZGZJTROW-NRFANRHFSA-N	296.369	5.178	0	40	CKAB	
Fc1ccc(CSc2ccc3ccccc3c2)cc1	71234014	WCKRWGXSHLEAGK-UHFFFAOYSA-N	268.356	5.271	0	40	CKAB	
C1Cc2c3c4c(c5c2C(C1)CCC5)CCCC4CCC3	1703779	JAEIWHRMTMZKDG-UHFFFAOYSA-N	266.428	5.199	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(C)c2ccccc12	79904063	ASJBHUVMXDSETK-HNNXBMFYSA-N	268.400	5.547	0	40	CKAB	
Cc1cccc2cc(C(=O)Nc3ccc(C(C)C)cc3)oc12	226043914	GVBQFJLMMQPKBL-UHFFFAOYSA-N	293.366	5.117	0	40	CKAB	
CC[C@@H](C(=O)c1ccc(F)c2ccccc12)c1ccccc1	316206854	NATGKRCZVUBPNC-OAHLLOKOSA-N	292.353	5.355	0	40	CKAB	
Cc1ccc(-c2cc3c4ccccc4ccn3c2)cc1	970506	UFBRKOUELUIJSQ-UHFFFAOYSA-N	257.336	5.068	0	40	CKAB	
Clc1cc(Cl)c(Cl)c(Br)c1Cl	2014203	PNNNKUJEPUMQIL-UHFFFAOYSA-N	294.790	5.063	0	40	CKAB	
Clc1ccc(-c2ccc(CNC3CCCCC3)o2)cc1	7524573	CHACSJGDIWRMPD-UHFFFAOYSA-N	289.806	5.022	0	40	CKAB	
C1=C[C@H]2[C@@H](CC[C@@H]3CC[C@@H]4C=CC=C[C@@H]43)CC[C@H]2C=C1	299888432	JCQDNGJTNUGCRV-YUNYCSSDSA-N	266.428	5.303	0	40	CKAB	
Cc1ccc2nc(-c3ccc4ccccc4c3)ccc2c1	4615516	CYDOGSYCDZCVRJ-UHFFFAOYSA-N	269.347	5.363	0	40	CKAB	
FC(F)(F)c1cccc2sc3ccccc3c12	19615938	TXXYRYVOWXBCAE-UHFFFAOYSA-N	252.260	5.073	0	40	CKAB	
CCCCCOc1ccc(CNc2ccccc2F)cc1	19738024	WIPPRIZMURUHPR-UHFFFAOYSA-N	287.378	5.007	0	40	CKAB	
c1ccc([C@H]2c3ccccc3O[C@@]3(c4ccccc4)C[C@H]23)cc1	100081069	JUFPLNWTZDOHHG-BAGYTPMASA-N	298.385	5.126	0	40	CKAB	
Brc1cccc(SC2CCCCCC2)c1	308783783	WVRFDYLYJKHHRI-UHFFFAOYSA-N	285.250	5.264	0	40	CKAB	
CCCCCc1ccc(C(=O)[C@H](CC)c2ccccc2)cc1	575358798	DMRANMOKQFJNJU-HXUWFJFHSA-N	294.438	5.796	0	40	CKAB	
O=C(Nc1cccc(Cl)c1)Oc1ccc2ccccc2c1	1560259	KBPMFZUVCNYJKL-UHFFFAOYSA-N	297.741	5.104	0	40	CKAB	
C/C(=C/CO)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	13521365	BOTWFXYSPFMFNR-KAWDUZDYSA-N	296.539	6.364	0	40	CKAB	
Cc1ccc(OC(=O)Nc2cccc3ccccc23)cc1C	1732214	SCDJKZJBWVTVAQ-UHFFFAOYSA-N	291.350	5.068	0	40	CKAB	
Oc1cccc(-c2cc(-c3ccccc3)c3ccccc3n2)c1	7847050	WZQNXWUARBQOHH-UHFFFAOYSA-N	297.357	5.274	0	40	CKAB	
CCC(CC)C(=O)c1ccc(Oc2ccccc2)cc1	37354505	NCHHHFBKORILBB-UHFFFAOYSA-N	268.356	5.098	0	40	CKAB	
C1=C(c2ccccc2)S/C(=C\c2ccccc2)S1	297052	YFUMLIHULJCSOF-WJDWOHSUSA-N	268.406	5.464	0	40	CKAB	
CC1=NN(c2ccccc2)[C@@H]2CCCCCCCCCC[C@H]12	4184478	RUBRHRJZIMUAPN-WOJBJXKFSA-N	298.474	5.782	0	40	CKAB	
CCCC/C=C/CC/C=C/CCCCCCOC(C)=O	5509911	BXJHOKLLMOYSRQ-MVQNEBOGSA-N	280.452	5.583	0	40	CKAB	in-vitro
c1ccc(CC2c3ccccc3-c3ccccc32)cc1	2168711	ZBQLAOVNDBNMFI-UHFFFAOYSA-N	256.348	5.042	0	40	CKAB	biogenic,in-vitro
Cc1sc(-c2ccco2)nc1-c1cccc(Cl)c1	12735639	SXOZYNWFSSLYEI-UHFFFAOYSA-N	275.760	5.032	0	40	CKAB	
Cc1c(Cl)cccc1C(=O)c1ccc(Cl)cc1Cl	95916348	QPYYZEMQMDYUCK-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
Cc1ccc2nc(-c3cc(Cl)cc(Cl)c3)sc2c1	216749939	IWDHIXAZIFFQAU-UHFFFAOYSA-N	294.206	5.579	0	40	CKAB	
CCc1ccc2oc(-c3c(Cl)cccc3Cl)nc2c1	216868699	GZINFCOBRQRZSC-UHFFFAOYSA-N	292.165	5.364	0	40	CKAB	
Cc1ccc(-c2ccc(Cl)cc2C(F)(F)F)cc1	504655687	JDYHPBSAHWTSLM-UHFFFAOYSA-N	270.681	5.334	0	40	CKAB	
CSc1ccc(C(C)(C)C)n1-c1cccc(Cl)c1	5383906	WMBXUOPYPZIUBE-UHFFFAOYSA-N	279.836	5.150	0	40	CKAB	
Clc1ccc(-c2ccc(Cl)cc2Cl)c(Cl)c1	8437706	QORAVNMWUNPXAO-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic,in-vitro
C(=C\c1cc(/C=C/c2ccccc2)ccn1)\c1ccccc1	8627471	XLHNFKOFFFAZAW-WCYNZMGESA-N	283.374	5.422	0	40	CKAB	
CC1=NN(c2ccccc2)[C@H](C2=C(C)CCCC2(C)C)C1	185824	DQTBDIZFJXQAHL-KRWDZBQOSA-N	282.431	5.168	0	40	CKAB	
CCCCN(CCCC)CCSc1ccc(Cl)cc1	1668373	SBAILXWNCOHCKB-UHFFFAOYSA-N	299.911	5.334	0	40	CKAB	
Clc1ccc(-c2c(Cl)cccc2Cl)cc1	2007789	IHIDFKLAWYPTKB-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	biogenic,in-vitro
Cc1coc2c(C)c3oc(=S)c4c(c3cc12)CCC4	13729095	VJYOZJLMBSLHBR-UHFFFAOYSA-N	270.353	5.014	0	40	CKAB	
Cc1ccc([C@H](O)c2ccc(-c3ccccc3)cc2)c(C)c1	226291331	MXIYAHLMQWCTEX-OAQYLSRUSA-N	288.390	5.052	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cccc(C(C)(C)C)c1	575357465	DSHVLTXUUKDGMY-AWEZNQCLSA-N	260.421	5.383	0	40	CKAB	
C(=C(/Cc1ccccc1)c1ccccc1)\c1ccccc1	1577819	MPGSUCSBAFDCBN-PGMHBOJBSA-N	270.375	5.470	0	40	CKAB	
CCc1cc2c(cc1C(=O)C(C)C)C(C)(C)CCC2(C)C	1758725	SUABCPZDFGWENQ-UHFFFAOYSA-N	286.459	5.437	0	40	CKAB	
CCC[C@H](C)C(=O)c1cccc(-c2ccccc2)c1C	575358153	AUTJXOQFMCVYQR-AWEZNQCLSA-N	266.384	5.281	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)CCSC)cc2)cc1	575359181	WTVGKQANVZJPRE-UHFFFAOYSA-N	298.451	5.242	0	40	CKAB	
Cc1ccc(C)c(NC(=S)Nc2cccc(C(C)C)c2)c1	48038060	ATONRJORDARLRD-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
CCCCC[C@H](C)CCC[C@H](C)CCCC(C)C	95887536	LBWPYRZGHYVSEL-ZWKOTPCHSA-N	254.502	6.836	0	40	CKAB	biogenic
Clc1ccc([C@H]2SC=Cc3ccccc32)cc1	1743770	BUPXKRXANKHBOG-OAHLLOKOSA-N	258.773	5.147	0	40	CKAB	
CC(C)(C)c1ccc(/C=C/c2nc3ccccc3s2)cc1	4091665	SYZHTMNUDZWEGQ-JLHYYAGUSA-N	293.435	5.764	0	40	CKAB	
c1ccc2c(OCc3nc4ccccc4s3)cccc2c1	5111752	ALVOJVFKBVDFHL-UHFFFAOYSA-N	291.375	5.029	0	40	CKAB	
CCC[C@H](Sc1ccccc1)c1ccccc1NC(C)=O	1869984	STZWZYQKWDYTEP-SFHVURJKSA-N	299.439	5.279	0	40	CKAB	
CC(C)c1ccc2c(c1)[C@H]1OCC[C@H]1[C@@H](c1cccs1)N2	4516855	DIBJGOCHXJJHIV-KKXDTOCCSA-N	299.439	5.116	0	40	CKAB	
CCCC/C=C/C=C/C=C\CCCCCCCC(=O)O	16343340	CUXYLFPMQMFGPL-WPOADVJFSA-N	278.436	5.661	0	40	CKAB	biogenic,in-vitro
Clc1ccc(CSCc2cccc3ccccc23)cc1	16526333	GAJRUNAPALDDGG-UHFFFAOYSA-N	298.838	5.927	0	40	CKAB	
CC(C)c1ccc([C@@H](C)N[C@@H](C)CCc2ccco2)cc1	21059573	QDFXNWPISVWGCZ-JKSUJKDBSA-N	285.431	5.075	0	40	CKAB	
CCOc1ccc2nc(-c3ccc(Cl)cc3)sc2c1	42384909	AUGVODWQGKVVLN-UHFFFAOYSA-N	289.787	5.015	0	40	CKAB	
Cc1cc2[nH]c(-c3ccc(C(C)C)cc3)nc2cc1Cl	73639775	FBYQLLWATJIBEG-UHFFFAOYSA-N	284.790	5.315	0	40	CKAB	
CC1=CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@@]12C	253617596	XLIKQOJPSHZPTD-IHMBJBNHSA-N	286.459	5.154	0	40	CKAB	
Clc1cc(Cl)c(-c2ccccc2Cl)cc1Cl	2526155	XBTHILIDLBPRPM-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic,in-vitro
CCCCCC(=O)c1sc(Cl)c(Cl)c1Cl	4610374	IEFZOFOVWOJPGL-UHFFFAOYSA-N	285.623	5.471	0	40	CKAB	
COC(=O)CCCCCCCCCC[C@@H]1C=CCC1	5641602	MVZDVUQOJAOLAW-MRXNPFEDSA-N	266.425	5.027	0	40	CKAB	biogenic
CC(=O)c1cc2c(cc1C)[C@H](C(C)C)CCC2(C)C	1747586	JNNQKUSHJQJLFW-AWEZNQCLSA-N	258.405	5.009	0	40	CKAB	
CCCC/C=C/CCCCCCCCCCCC(=O)O	5260607	BDLLSHRIFPDGQB-AATRIKPKSA-N	282.468	6.109	0	40	CKAB	endogenous,in-man
Cc1cc(/C=C/c2ccc(Cl)c(Cl)c2)cc(C)c1O	85221225	XGRLKQOXIRQCDR-ONEGZZNKSA-N	293.193	5.486	0	40	CKAB	
CC[C@H](C(=O)c1cccc(C(F)(F)F)c1)c1ccccc1	165233975	RBLVMZSAKKBJKG-HNNXBMFYSA-N	292.300	5.082	0	40	CKAB	
CCCCCCOC(OCCCCCC)c1ccccc1	5743100	IUHSWCCRCIMGMG-UHFFFAOYSA-N	292.463	5.879	0	40	CKAB	
c1ccc2c(c1)-c1ccc(cc1)CCc1ccc-2cc1	68568374	HLRLLIQOJKICQY-UHFFFAOYSA-N	256.348	5.119	0	40	CKAB	
CCCC/C=C\CCCCCCCCCC(=O)OC	111344230	XBLFUMKMXKPZCT-SREVYHEPSA-N	268.441	5.417	0	40	CKAB	in-vitro
Cc1cc(C)cc(Nc2nc(-c3ccccc3F)cs2)c1	3880198	JUABLOTXYKSMMS-UHFFFAOYSA-N	298.386	5.310	0	40	CKAB	
Clc1ccccc1/C=C(/c1ccccc1)c1ccccn1	13487519	ZSEAQFOBTFUQGG-VKAVYKQESA-N	291.781	5.324	0	40	CKAB	
Cc1cccc(C(F)(F)C(F)(F)c2cccc(C)c2)c1	64220192	TUUMLHZZEINGKC-UHFFFAOYSA-N	282.280	5.187	0	40	CKAB	
Clc1ccccc1-c1ccc(-c2nc3ccccc3[nH]2)o1	85345275	UBWQGKYYBDYZFO-UHFFFAOYSA-N	294.741	5.143	0	40	CKAB	
Fc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	1728709	HGLRKPSTNKQNIS-UHFFFAOYSA-N	268.329	5.093	0	40	CKAB	
CC(C)(C)c1cc(O)c(C(C)(C)C)c2ccccc12	2271420	RKXQFXJSAOVZOH-UHFFFAOYSA-N	256.389	5.140	0	40	CKAB	
CCCCCOC(=O)[C@@H](CCCCC)C(=O)CCCCC	5550785	KYKPUHJKKGXGQU-INIZCTEOSA-N	298.467	5.066	0	40	CKAB	
Clc1cccc2c(-c3nc4ccccc4o3)cccc12	73639120	KCBWCRAUSJIAGA-UHFFFAOYSA-N	279.726	5.301	0	40	CKAB	
Clc1cc(Cl)c2c(c1)C=Cc1ccccc1S2	2193118	ZKVROOITKIXMEB-UHFFFAOYSA-N	279.191	5.628	0	40	CKAB	
Cc1cc2nc(/C=C/c3cccc(F)c3)sc2cc1C	5519605	DFZGZIYLHPQBKW-VOTSOKGWSA-N	283.371	5.223	0	40	CKAB	
CCCCCCOc1cccc(NCc2cccc(C)c2)c1	19738335	YKRGEPCSRFKNQE-UHFFFAOYSA-N	297.442	5.566	0	40	CKAB	
CCC1(C(C)(C)C)c2ccccc2Nc2ccccc21	38337752	JRAMXDACZHQSIO-UHFFFAOYSA-N	265.400	5.486	0	40	CKAB	
Cc1cc(Nc2ccc(C)c(Cl)c2)c2ccccc2n1	40400773	HUGRUUIJOXXFAW-UHFFFAOYSA-N	282.774	5.249	0	40	CKAB	
O=C(CCCCC1CCCCC1)c1ccnc(Cl)c1	43210629	MYSDPGYEGDKSHL-UHFFFAOYSA-N	279.811	5.058	0	40	CKAB	
C[C@H](CC(=O)c1cccc2ccccc12)CC(C)(C)C	79904006	TZWJZIINRIZZGA-CQSZACIVSA-N	268.400	5.485	0	40	CKAB	
O=C(Nc1ccccc1)Oc1ccccc1C1CCCCC1	1617599	HCFJXSRBRJQJCJ-UHFFFAOYSA-N	295.382	5.345	0	40	CKAB	
CC(=O)CC1=CCC(c2ccccc2)(c2ccccc2)CC1	3844260	WCLVAIFZUPHULI-UHFFFAOYSA-N	290.406	5.062	0	40	CKAB	biogenic
C/C=C\CSCCCCCCSC/C=C/C	4721550	LSYRDOIWGLXAIW-CIIODKQPSA-N	258.496	5.165	0	40	CKAB	
O=C(O)CCCC/C=C\CCCCCC[C@H]1C=CCC1	13429827	XADKGDBMULSEAC-MMTGSJLXSA-N	278.436	5.494	0	40	CKAB	in-vitro
Cc1noc(C)c1CNc1ccc(C(C)C)cc1C(C)C	35255762	WCTDYOIFJYFBSJ-UHFFFAOYSA-N	286.419	5.150	0	40	CKAB	
Cc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1Cl	43210095	XZPLUNMUCJTHDY-UHFFFAOYSA-N	286.802	5.177	0	40	CKAB	
Fc1ccc(CSc2ccc(F)c(Cl)c2)cc1F	95733290	KPPQPLFNJGYBPS-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CCc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1	95916920	QSVHIAZAGBGIGM-UHFFFAOYSA-N	286.374	5.147	0	40	CKAB	
CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(OC)cc1	1666402	VKVVHAKNGMXJDU-PMACEKPBSA-N	298.426	5.391	0	40	CKAB	
CC(C)c1ccc([C@@H](C)N[C@H](C)CCc2ccco2)cc1	21059577	QDFXNWPISVWGCZ-HZPDHXFCSA-N	285.431	5.075	0	40	CKAB	
Cc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)c2ccccc12	79904108	HVHWDQBOCMSZLY-CQSZACIVSA-N	282.427	5.793	0	40	CKAB	
C1CC[C@@H]2CCC[C@@H](C[C@H]3CCC[C@H]4CCCC[C@H]43)[C@H]2C1	90755061	XUXHXEMDOZHKDH-HETMTNPWSA-N	288.519	6.590	0	40	CKAB	
CCCCCCSc1cccc(Br)c1	95915336	FJRPOAVYYBMSLE-UHFFFAOYSA-N	273.239	5.122	0	40	CKAB	
CC[C@H](C)c1ccc(NC(=O)[C@H](CC)c2ccccc2)cc1	2790430	MPJXOZUFSFXOCY-HNAYVOBHSA-N	295.426	5.332	0	40	CKAB	
Cc1sc2[nH]c(C3CCCCC3)nc(=S)c2c1C	13535255	DFDUKZMOPFZHKX-UHFFFAOYSA-N	278.446	5.018	0	40	CKAB	
CCCCCCC(=O)c1ccc(Cl)c(Cl)c1	60238909	WNWURTVMKCYRSM-UHFFFAOYSA-N	259.176	5.147	0	40	CKAB	
C(=C(\Cc1ccccc1)c1ccccc1)\c1ccccc1	67730109	MPGSUCSBAFDCBN-LTGZKZEYSA-N	270.375	5.470	0	40	CKAB	
CCC[C@H]1CC[C@H](c2ccc(Br)cc2)CC1	100004085	GMZABADCQVWQPS-BETUJISGSA-N	281.237	5.523	0	40	CKAB	
Cc1cc(Sc2ccc(Cl)cc2)nc2c(C)cccc12	5620035	FOTIZMMTPOXVFL-UHFFFAOYSA-N	299.826	5.656	0	40	CKAB	
CSc1ccc(-c2cccc(C(F)(F)F)c2)cc1	15441395	QFEWFBYUNMZRGE-UHFFFAOYSA-N	268.303	5.094	0	40	CKAB	
CC(C)C[C@H](N)C1(c2ccc(-c3ccccc3)cc2)CCC1	1772714989	NUBOFQJPPPIJKX-FQEVSTJZSA-N	293.454	5.149	0	40	CKAB	
CCNc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1	226282392	ORBRAAHSDNHVGF-UHFFFAOYSA-N	294.398	5.224	0	40	CKAB	
Fc1ccc(NCc2cccc3ccccc23)cc1Cl	485011	XUOXOFPWEREORO-UHFFFAOYSA-N	285.749	5.244	0	40	CKAB	
CC(C)CC[C@@H](CCN1Cc2ccccc2C1)c1ccco1	4089120	VUHAGIPPCJJCBL-KRWDZBQOSA-N	297.442	5.205	0	40	CKAB	biogenic
CCCCCC[C@H](O)c1ccccc1CSC(C)(C)C	38338146	RDFDZQWHKBWFBR-KRWDZBQOSA-N	294.504	5.722	0	40	CKAB	
CCC(C)(C)C(=O)c1ccc(Oc2ccccc2)cc1	60307771	MCOQEGNOXMBUMP-UHFFFAOYSA-N	268.356	5.098	0	40	CKAB	
CCCC(CCC)C(=O)c1cc(Cl)cc(Cl)c1	575357998	ZTLZGHQANHMVFS-UHFFFAOYSA-N	273.203	5.393	0	40	CKAB	
O[C@H](c1ccc(-c2ccccc2)cc1)c1ccccc1Cl	4072034	VJVGOAMDCWTDAP-LJQANCHMSA-N	294.781	5.089	0	40	CKAB	
CC(C)(C)c1ccc(CO[C@@H]2CCOc3ccccc32)cc1	4107018	CWCUSDCFTPWHPR-LJQANCHMSA-N	296.410	5.025	0	40	CKAB	
Cc1ccccc1NC(=S)Nc1ccccc1C(C)(C)C	6969231	LGRXBTWWVANRGC-UHFFFAOYSA-N	298.455	5.101	0	40	CKAB	
Cc1cc(C)c(C(=O)C[C@@H](C)CC(C)(C)C)c(C)c1	37354230	WSVKHAVTEFVRAY-CYBMUJFWSA-N	260.421	5.257	0	40	CKAB	
Fc1cc(Cl)cc(SCc2c(F)cccc2F)c1	95733353	LDYJZZLEGMJHLM-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
Cc1ccc(-c2ccc(Cl)cc2)cc1Br	114090250	UIEKKNJGSSZLHQ-UHFFFAOYSA-N	281.580	5.078	0	40	CKAB	
CCc1ccccc1NC(=S)Nc1ccccc1C(C)C	6946706	OZENZXMYKLTTPA-UHFFFAOYSA-N	298.455	5.181	0	40	CKAB	
S=C(Cc1ccccc1)SC/C=C/c1ccccc1	12346691	YZHWCCTYYQMQCJ-KPKJPENVSA-N	284.449	5.003	0	40	CKAB	
c1ccc(C2CCC3(CC2)Nc2ccccc2S3)cc1	43827818	PRHSHSBELQVCKN-UHFFFAOYSA-N	281.424	5.258	0	40	CKAB	
Fc1ccc(CSc2ccc(F)c(Cl)c2)c(F)c1	95733284	AZIBZVMSQWONJS-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CC[C@H](C(=O)Nc1ccc([C@H](C)CC)cc1)c1ccccc1	2790427	MPJXOZUFSFXOCY-BEFAXECRSA-N	295.426	5.332	0	40	CKAB	
CCCCCC[C@@H](C)OC(=O)Nc1cccc2ccccc12	5782788	AAMFJRVOHLKXLD-OAHLLOKOSA-N	299.414	5.747	0	40	CKAB	
O=C(CCCCCC1CCCCC1)OC1CCCC1	1566585	HRXBHAHJJLJZRF-UHFFFAOYSA-N	266.425	5.003	0	40	CKAB	
CCCC[C@H](CC)COC(=O)OC[C@@H](CC)CCCC	5515080	PXTQQOLKZBLYDY-HOTGVXAUSA-N	286.456	5.572	0	40	CKAB	
Fc1ccc(CNc2ccc(Oc3ccccc3)cc2)cc1	8436270	FFVWTQMURRVRSV-UHFFFAOYSA-N	293.341	5.230	0	40	CKAB	
Clc1cc(Cl)c(NCc2ccccc2)cc1Cl	19737932	RGDNLQHAMGBXQV-UHFFFAOYSA-N	286.589	5.259	0	40	CKAB	
Clc1ccc(NCc2c[nH]c3ccccc23)c(Cl)c1	48355	FOEVTFOQCZEKRH-UHFFFAOYSA-N	291.181	5.087	0	40	CKAB	
Fc1cc(F)cc(CSc2ccc(Cl)c(F)c2)c1	95733440	DNXAIAUYMYJKNG-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CCCCCCC1(/C=C\c2ccccc2Cl)OCCO1	5431923	QGKVIMQRLAJVJU-BENRWUELSA-N	294.822	5.067	0	40	CKAB	
Clc1ccccc1-c1nc2c(Cl)ccc(Cl)c2[nH]1	5531360	CBPRIXVQTXAJTO-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
CCC[C@H](C)n1c(/C=C/c2ccco2)nc2ccccc21	76556462	QGSJKMAFBXFQLK-GETOMWPZSA-N	280.371	5.161	0	40	CKAB	
Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1	114025588	DLXSILVWZONUTB-UHFFFAOYSA-N	277.342	5.227	0	40	CKAB	
COc1ccc(/C=C/c2ccc(OC)c3ccccc23)cc1	1000273	NHPVXKNNOQNIOG-JXMROGBWSA-N	290.362	5.027	0	40	CKAB	
CC(C)=C[C@@H]1[C@H](C(=O)Nc2cccc3ccccc23)C1(C)C	2273352	HYVFNMKXNMTZCA-SJLPKXTDSA-N	293.410	5.017	0	40	CKAB	
C[C@@H]1CC(O)=C(c2ccccc2)[P@@]1(=O)Cc1ccccc1	5340490	CCDHLWCXEOHEAR-SPLOXXLWSA-N	298.322	5.269	0	40	CKAB	
CC(C)=CCC/C(C)=C/CC/C(C)=C\CSCC(=O)O	31261617	GNWWFEVBHYESNK-VGJYFWKZSA-N	296.476	5.223	0	40	CKAB	
CC(C)(C)c1ccc(C(=O)c2cccc3ccccc23)cc1	95916152	CACKFZJOOWVWPF-UHFFFAOYSA-N	288.390	5.368	0	40	CKAB	
O=C(c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1	84222	NDHVDBZPPYNLDW-UHFFFAOYSA-N	292.765	5.238	0	40	CKAB	
CCCC[C@@H](C)C(=O)C[C@@H](SCC)c1ccccc1	1570341	NXDXTCXOKJTATK-RHSMWYFYSA-N	278.461	5.266	0	40	CKAB	
COC1(c2ccccc2)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21	5707463	SUFGJKYKGHLXFF-BNCGXOKJSA-N	284.443	5.155	0	40	CKAB	
c1ccc2c(CNc3cccc4ccccc34)cccc2c1	41579105	PETNJORCNWGMGS-UHFFFAOYSA-N	283.374	5.605	0	40	CKAB	
Cc1cc(C)c(CC23CC4CC(CC(C4)C2)C3)cc1C	51139441	VGQGIFSBHIZBDP-UHFFFAOYSA-N	268.444	5.371	0	40	CKAB	
Clc1ccccc1CSc1cccc2ccccc12	59134326	MOVYDMUWXPVYMO-UHFFFAOYSA-N	284.811	5.786	0	40	CKAB	
CC(C)P(CCCP(C(C)C)C(C)C)C(C)C	59436710	QRPNDOFSVHOGCK-UHFFFAOYSA-N	276.385	5.974	0	40	CKAB	
CC[C@H](C(=O)c1ccc(Cl)c(C)c1)c1ccccc1	575357925	JKFWHNSCTUAYPR-HNNXBMFYSA-N	272.775	5.025	0	40	CKAB	
CCCCS[C@@H](C(=O)c1ccccc1)c1ccccc1	6264540	OLVIHVXXOWRBIQ-GOSISDBHSA-N	284.424	5.144	0	40	CKAB	
C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(C)CCC[C@H]34)[C@@]1(C)CC[C@@H](O)C2	253617605	XQLKZBNXYQOCOG-OUIJSLBESA-N	290.491	5.170	0	40	CKAB	
Clc1cc(Cl)c(-c2ccccc2Cl)c(Cl)c1	2526157	VLLVVZDKBSYMCG-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	
CCCCC/C(=C\c1ccccc1)C1O[C@@H](C)C[C@H](C)O1	4692693	RQSCLGLOAFQEQN-AQBIYBSSSA-N	288.431	5.190	0	40	CKAB	
CC(C)CC[C@@H](CCNCc1cccs1)c1ccco1	5307370	NKKKVOUHYNVHPH-HNNXBMFYSA-N	291.460	5.041	0	40	CKAB	
CC(C)(C)Sc1ccc(SCc2ccccc2)nc1	72225422	YZOIYJZVGUPQSD-UHFFFAOYSA-N	289.469	5.265	0	40	CKAB	
CCc1cccc(Nc2nc3ccc(Cl)cc3s2)c1	89065138	PRQOBHGETLLVBR-UHFFFAOYSA-N	288.803	5.256	0	40	CKAB	
C[C@H]1CC[C@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1	118931160	ZOCYLDVQMLRLSR-QFHQRVFTSA-N	290.491	5.026	0	40	CKAB	
CCCCC[C@@H](O)C[C@@H](Nc1ccccc1)c1ccccc1	408732861	ZWYUABIXIJNEFS-WOJBJXKFSA-N	297.442	5.171	0	40	CKAB	
CC1=NN(c2ccccc2)[C@H]2CCCCCCCCCC[C@H]12	4184475	RUBRHRJZIMUAPN-UXHICEINSA-N	298.474	5.782	0	40	CKAB	
Cc1ccc2nc(-c3cccc(Cl)c3Cl)sc2c1	45923487	DJZYYFKEYCLIKC-UHFFFAOYSA-N	294.206	5.579	0	40	CKAB	
CC(C)=CCC/C(C)=C\CC/C(C)=C\CCC(=O)S	83259482	MRWIWHXMSXPOJL-CYRKZOTCSA-N	280.477	5.642	0	40	CKAB	
CCC[C@H]1CC[C@H](c2ccc(OCC)c(F)c2F)CC1	100021341	BOAHGIPRRKDVQY-BETUJISGSA-N	282.374	5.437	0	40	CKAB	
Cc1ccc2nc(-c3ccc(Cl)cc3Cl)oc2c1	6523008	RFRRSDBGBRWHCD-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
CCCCCCC(C)(C)c1ccc(Br)c(O)c1	39286412	HUDFTWYCPXXWIH-UHFFFAOYSA-N	299.252	5.403	0	40	CKAB	in-vitro
Cc1cc(C)c(C)c(-c2cc(-c3ccccc3)on2)c1C	481734	OUCDYYVPWOSSEF-UHFFFAOYSA-N	277.367	5.242	0	40	CKAB	
CCCCCCN1CC=C(c2ccc(Cl)cc2)CC1	4105109	CPGRGSVSMIOVBF-UHFFFAOYSA-N	277.839	5.009	0	40	CKAB	
Cc1ccc(C(C)C)cc1Oc1ccc(N)cc1Cl	14630045	TVENXDYVJQBLCS-UHFFFAOYSA-N	275.779	5.146	0	40	CKAB	
O=C(CCC1CCCC1)c1csc2ccccc12	37363298	UJNHZASLDODDKE-UHFFFAOYSA-N	258.386	5.054	0	40	CKAB	
CCc1ccc2oc(-c3ccc4c5c(cccc35)CC4)nc2c1	226295986	BKABBNFMLIIEAQ-UHFFFAOYSA-N	299.373	5.309	0	40	CKAB	
CC[C@@]1(C)CC[C@@](C)(CC)c2cc(C(C)=O)c(C)cc21	1747595	OSIQMCAYBXUNBS-RBUKOAKNSA-N	272.432	5.327	0	40	CKAB	
O=C(c1ccccc1)c1ccc(/C=C/c2ccccc2)cc1	3167867	SPZVQWBUOLUHPA-VAWYXSNFSA-N	284.358	5.088	0	40	CKAB	
Cc1cc(-c2csc(-c3cccs3)n2)c(C)s1	8297148	OLRGFCLVFITWHT-UHFFFAOYSA-N	277.439	5.217	0	40	CKAB	
Fc1cc(SCc2cccc(Cl)c2)ccc1Cl	95733458	UPGPICTZBINAAU-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
Cc1ccccc1-c1cc2cc(Br)ccc2o1	216944474	KFUCZYGOZRUGRK-UHFFFAOYSA-N	287.156	5.171	0	40	CKAB	
CCc1ccc2oc(-c3cc(Cl)cc(Cl)c3)nc2c1	226294013	YBVSRQTYPQSIJH-UHFFFAOYSA-N	292.165	5.364	0	40	CKAB	
Cc1ccc(-c2csc(/C=C/c3ccsc3)n2)cc1	6079221	GVLDEORJKVLCSM-QPJJXVBHSA-N	283.421	5.350	0	40	CKAB	
Clc1ccccc1CNc1cccc2ccccc12	19737677	NIYKCTBMCZDZSM-UHFFFAOYSA-N	267.759	5.105	0	40	CKAB	
Cc1cccc2cc(-c3ccc4ccccc4c3)oc12	169797194	RASBICXGEBFNOR-UHFFFAOYSA-N	258.320	5.561	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(SCC)cc1	575357749	VBOPJPPHHIOCMS-CYBMUJFWSA-N	264.434	5.198	0	40	CKAB	
Cc1ccc2c(c1)C(C1=CCCc3ccc(C)cc31)=CCC2	1599986	BQUYZPVKCWPYQT-UHFFFAOYSA-N	286.418	5.663	0	40	CKAB	
C[C@H]1CC2(CCCCC2)Nc2ccc3ccccc3c21	4859434	UJJHDDJMKONPHZ-AWEZNQCLSA-N	265.400	5.462	0	40	CKAB	
CC/C=C/C=C/C=C/C=C\CCCCCCCC(=O)O	33833249	IJTNSXPMYKJZPR-DMIMTURISA-N	276.420	5.437	0	40	CKAB	biogenic,in-vitro
Cc1ccccc1CNc1ccc(SC(F)(F)F)cc1	35041239	KHHCYNSZYYZHJZ-UHFFFAOYSA-N	297.345	5.219	0	40	CKAB	
c1ccc(Nc2nc(-c3cc4ccccc4o3)cs2)cc1	50615	BYGUXWGMMCKVSR-UHFFFAOYSA-N	292.363	5.300	0	40	CKAB	
C1=CC(c2ccccc2)(c2ccccc2)Oc2ccccc21	1704996	IOZRRXQDBILMFX-UHFFFAOYSA-N	284.358	5.036	0	40	CKAB	
CCCCCCn1c(Cc2ccccc2)nc2ccccc21	2695518	QRNFNBOEEVMDLT-UHFFFAOYSA-N	292.426	5.207	0	40	CKAB	
Cc1ccc2cc(-c3ccc4ccc(C)cc4n3)cnc2c1	3151800	INRAOBDQLLIPKI-UHFFFAOYSA-N	284.362	5.067	0	40	CKAB	
C[C@H]1C[C@@H](N(N=O)[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1	4792254	IYTSPMTUILHVNF-CAOSSQGBSA-N	294.483	5.399	0	40	CKAB	
Cc1cccc2c1N[C@H](c1ccc(Cl)cc1)C[C@@H]2C	4063383	QHOSFXPJZQQGHV-LRDDRELGSA-N	271.791	5.309	0	40	CKAB	
Clc1ccc(/C=C\c2ccc3ccccc3n2)cc1	4365451	PWZHLFSCFYMSMR-XFFZJAGNSA-N	265.743	5.059	0	40	CKAB	
c1ccc(-c2ccc(CNC3CCCCCCC3)cc2)cc1	7523484	FYAVZFZOCVQWOG-UHFFFAOYSA-N	293.454	5.556	0	40	CKAB	
Clc1ccc(CSc2cccc3cccnc23)cc1	16448839	MPWBFRKJZJXXQP-UHFFFAOYSA-N	285.799	5.181	0	40	CKAB	
NN(c1ccc2ccccc2c1)c1ccc2ccccc2c1	1679168	WVQWBCFZDWWTED-UHFFFAOYSA-N	284.362	5.005	0	40	CKAB	
CC(C)c1ccc([C@@H](O)c2cccc3ccccc23)cc1	70941205	XEAIKPUENNCXDV-HXUWFJFHSA-N	276.379	5.045	0	40	CKAB	
Cc1ccc([C@@H]2C[C@H](C)Sc3ccccc3N2)cc1	361699	JYJZQCRQHSLSGM-BBRMVZONSA-N	269.413	5.033	0	40	CKAB	
CC(=O)c1ccc(-c2ccccc2-c2ccccc2)cc1	1672972	DVQIELBBPKJSLS-UHFFFAOYSA-N	272.347	5.223	0	40	CKAB	
CCCCCC1CCC(C2CCC(C(C)=O)CC2)CC1	3155276	ZIEFAMJNWJKQCV-UHFFFAOYSA-N	278.480	5.769	0	40	CKAB	
CC(C)CC[C@H](CCNCc1cccs1)c1ccco1	5307373	NKKKVOUHYNVHPH-OAHLLOKOSA-N	291.460	5.041	0	40	CKAB	
CCCC[C@@H](CC)COC(=O)OC[C@H](CC)CCCC	5514730	PXTQQOLKZBLYDY-HZPDHXFCSA-N	286.456	5.572	0	40	CKAB	
CC(C)CCC[C@H](C)CC[C@@H]1C[C@H](C)CC[C@@H]1C	95887521	XHVBQPDSEXIKTL-XWTMOSNGSA-N	252.486	6.301	0	40	CKAB	
Cc1c(Cl)ccc2c(N[C@@H]3CCCC[C@H]3C)ccnc12	145933	QMCWLUAXZSFFEV-IAQYHMDHSA-N	288.822	5.187	0	40	CKAB	
CC(C)Cn1c(/C=C/c2ccc(F)cc2)nc2ccccc21	4575356	WMVAFPPNVFKNLP-FMIVXFBMSA-N	294.373	5.002	0	40	CKAB	
CC[C@H](C(=O)c1ccc(C)c(Cl)c1)c1ccccc1	231997283	CFJUOMDZGVKCAA-HNNXBMFYSA-N	272.775	5.025	0	40	CKAB	
Cc1ccc2nc(-c3ccccc3)n(Cc3ccccc3)c2c1	9191602	PQULECUUMUCLJG-UHFFFAOYSA-N	298.389	5.060	0	40	CKAB	
O=C(CCC1CCCC1)c1c(Cl)cccc1Cl	304113696	PNOHZJNWRXKSAJ-UHFFFAOYSA-N	271.187	5.147	0	40	CKAB	
C[C@@H](CC(=O)c1c(Cl)cccc1Cl)CC(C)(C)C	575360926	SPSNLTAJGVTMIK-JTQLQIEISA-N	287.230	5.639	0	40	CKAB	
CCCCc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1	2378500	KSTOGLKNBZIDPY-UHFFFAOYSA-N	294.438	5.558	0	40	CKAB	
CCCCc1ccc(NC(=O)CCC2CCCCC2)cc1	8382745	NUCLQDWRDUKMII-UHFFFAOYSA-N	287.447	5.328	0	40	CKAB	
C1CC[C@@H]2CC[C@H]3[C@@H](C[C@H]4[C@H]3CC[C@@H]3CCCC[C@H]34)[C@H]2C1	90755085	AXAQHVIIZMRCDU-RZUVZAJESA-N	286.503	6.055	0	40	CKAB	
FC(F)(F)CCCCCCCCCCC(F)(F)F	137461185	SIQZSYYKWBIORH-UHFFFAOYSA-N	278.280	6.012	0	40	CKAB	
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(OC)cc1	1566833	ITRDPYNINWIWLM-MOPGFXCFSA-N	284.399	5.088	0	40	CKAB	biogenic,in-vitro
CC[C@H](OC(C)C)n1c2ccccc2c2ccccc21	2109867	CNGNHNRSFJDETB-SFHVURJKSA-N	267.372	5.128	0	40	CKAB	biogenic
CCC[C@@H]1CC[C@@H](c2ccc(-c3ccccc3)cc2)CC1=O	3080742	HNCYGOBTADSFFH-WOJBJXKFSA-N	292.422	5.607	0	40	CKAB	
CC(C)=CC/C=C1/C[C@H](C)[C@H]2CO[C@@H](c3ccccc3)[C@@H]1C2	4027978	QAEBXDDJNWIKAK-MXPBWWIGSA-N	296.454	5.703	0	40	CKAB	biogenic
CC(C)c1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1	36819436	UWUJGWYJGNDMBE-CQSZACIVSA-N	260.421	5.455	0	40	CKAB	
C[C@H](CC(=O)c1ccc(Cl)c(Cl)c1)CC(C)(C)C	37377418	RHTGPPITPXCUEW-SNVBAGLBSA-N	287.230	5.639	0	40	CKAB	
CCCc1ccc(-c2cccc(C(=O)C(F)(F)F)c2)cc1	95728900	SHFFFORCNSYFNI-UHFFFAOYSA-N	292.300	5.051	0	40	CKAB	
CCc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1	216913203	LZKJYMJDTYFPQU-UHFFFAOYSA-N	291.181	5.099	0	40	CKAB	
CCc1ccc(NCc2ccc(Cl)cc2Cl)cc1	571457	FTASWXMDTOULMS-UHFFFAOYSA-N	280.198	5.168	0	40	CKAB	
Clc1cc(Cl)c2[nH]c(-c3ccccc3)cc2c1	1555406	WMIDZSJJZVLDQI-UHFFFAOYSA-N	262.139	5.142	0	40	CKAB	
CN(Cc1ccc(Cl)cc1)Cc1cccc2ccccc12	1671665	DAFJTJXZCSLJOT-UHFFFAOYSA-N	295.813	5.125	0	40	CKAB	
Cc1ccc2ncc(-c3ccc4cc(C)ccc4n3)cc2c1	2262484	RELPAADHYVFUHC-UHFFFAOYSA-N	284.362	5.067	0	40	CKAB	
Cc1ccc(C(=C2C=CC=C2)c2ccc(C)cc2)cc1	68569999	QGNPNNCBCMUAAA-UHFFFAOYSA-N	258.364	5.231	0	40	CKAB	
CCCCCCCCCCCCCCC[C@H](C)C(N)=O	100053160	QNBGIPALDJNABM-KRWDZBQOSA-N	283.500	5.589	0	40	CKAB	
CC(=O)C[C@@H](Sc1ccc(Cl)cc1)c1ccccc1	339190	PHAXQSBDMLBFDN-MRXNPFEDSA-N	290.815	5.153	0	40	CKAB	
FC(F)(F)c1cc(-c2ccccc2)nc(-c2ccccc2)c1	77011994	HYLGDGCHYKAAAM-UHFFFAOYSA-N	299.295	5.434	0	40	CKAB	
Cc1ccc2nc(Cc3ccc(Cl)cc3Cl)oc2c1	228949844	ZXYGPGKNASVGGB-UHFFFAOYSA-N	292.165	5.034	0	40	CKAB	
CC(C)c1ccc(-c2nc3ccccc3s2)cc1	1665334	BOXDTVCRUUKXMP-UHFFFAOYSA-N	253.370	5.087	0	40	CKAB	
Cc1ccc(NC(=S)Nc2cccc(C(C)C)c2)c(C)c1	16243491	YUDBGOGNIUGQAZ-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
Cc1ccc2nc(Cc3c(Cl)cccc3Cl)oc2c1	228949918	ISVUHZBMCQLPDQ-UHFFFAOYSA-N	292.165	5.034	0	40	CKAB	
CCCC[N+]1=C(C)C(C)(C)c2c1ccc1ccccc21	1798140	LNCDMRDHYQVZJN-UHFFFAOYSA-N	266.408	5.036	0	40	CKAB	
Cc1cc(Sc2ccccc2)ncc1SC(C)(C)C	72223194	QRBMTEFWDFFQGV-UHFFFAOYSA-N	289.469	5.432	0	40	CKAB	
Cc1cc(-c2nc3cc(C(C)C)ccc3o2)ccc1Cl	216733827	AWCXHEJHNDSALB-UHFFFAOYSA-N	285.774	5.580	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1c(C)cccc1Cl	575362028	WABMJYSXVUIGRF-GFCCVEGCSA-N	252.785	5.048	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(Br)cc1C	575362389	YIBBXPXYZTUQJG-LBPRGKRZSA-N	297.236	5.157	0	40	CKAB	
c1ccc(N2CCCC2(c2ccccc2)c2ccccc2)cc1	1713115	KWLNAROUVGOHDS-UHFFFAOYSA-N	299.417	5.231	0	40	CKAB	
Fc1ccc(C=C2c3ccccc3-c3ccccc32)cc1	1731559	FKXJJXXVSMUKEZ-UHFFFAOYSA-N	272.322	5.395	0	40	CKAB	
CC(=O)c1cc2c(cc1C)C1=C(CC[C@@H](C)C1)C2(C)C	1868460	QPZWRMWMQGVAIM-LLVKDONJSA-N	268.400	5.062	0	40	CKAB	
Clc1ccccc1/C=C\c1ccnc2ccccc12	12671128	DVQQCTSFLJNTCY-KTKRTIGZSA-N	265.743	5.059	0	40	CKAB	in-vitro
CC[C@@H](C)c1ccc(Oc2ccc(Cl)cc2N)cc1	14629411	BUGUAAJGXMHXIX-LLVKDONJSA-N	275.779	5.228	0	40	CKAB	
COc1ccc(N(c2ccccc2)c2cccs2)cc1	16216885	KWOHUVAHWWRHPO-UHFFFAOYSA-N	281.380	5.227	0	40	CKAB	
Cc1cc(C)c2nc(Cc3ccc(Cl)cc3)sc2c1	73635539	PVMBSORSCMTULZ-UHFFFAOYSA-N	287.815	5.157	0	40	CKAB	
Oc1c(-c2ccc3ccccc3c2O)ccc2ccccc12	1764652	AGUJUBACOOIWDV-UHFFFAOYSA-N	286.330	5.071	0	40	CKAB	biogenic
CCC[C@@H](C)C(=O)c1ccc(Oc2ccccc2)cc1	37354497	ZSNPAUUUAUYXGD-CQSZACIVSA-N	268.356	5.098	0	40	CKAB	
O=C(CCC1CCCC1)c1ccc(-c2ccccc2)c(F)c1	575357656	QRBDBWKHJJZLIT-UHFFFAOYSA-N	296.385	5.646	0	40	CKAB	
Cc1ccc(NCc2ccccc2OCCC(C)C)cc1	19737827	ULMOHSXYJMETSW-UHFFFAOYSA-N	283.415	5.032	0	40	CKAB	
CSc1cccc(C(=O)C[C@@H](C)CC(C)(C)C)c1	575358533	CMLIBIZOXAOGPY-GFCCVEGCSA-N	264.434	5.054	0	40	CKAB	
Cc1cc(CC(C)(C)C)c(C)c(CC(C)(C)C)c1C	2187142	RYPIQSXFIKGSHC-UHFFFAOYSA-N	260.465	5.789	0	40	CKAB	
Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1Cl	2526163	BLAYIQLVUNIICD-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic,in-vitro
Cc1ccc(NC2c3ccccc3-c3ccccc32)cc1	7223273	PRVRGEHNDCXJAJ-UHFFFAOYSA-N	271.363	5.177	0	40	CKAB	
CCCCc1nc2ccccc2n1Cc1cccc(Cl)c1	13063047	HUCLUGCEEDJNBS-UHFFFAOYSA-N	298.817	5.081	0	40	CKAB	
CC(C)(C)c1ccc([C@H](O)c2cccc3ccccc23)cc1	111874337	XFGBKRHZYLQYRK-FQEVSTJZSA-N	290.406	5.219	0	40	CKAB	
CC(C)c1cc(C(C)C)c(C(=O)C(F)F)c(C(C)C)c1	575243206	YMXWSWQLYLVMDD-UHFFFAOYSA-N	282.374	5.505	0	40	CKAB	
c1ccc([C@H]2c3ccccc3CSc3ccccc32)cc1	4128696	OSGFYZMHXGEQIS-FQEVSTJZSA-N	288.415	5.473	0	40	CKAB	
CC1=C(/C=C/C(C)=C/C=C/[C@@H](C)CCO)C(C)(C)CCC1	5964150	OVBOQVAIYMSUDT-CJUKKOHQSA-N	288.475	5.590	0	40	CKAB	endogenous,in-man
CCCCCC(=O)Nc1ccccc1Sc1ccccc1	6264004	WMEBNSROVPJQOE-UHFFFAOYSA-N	299.439	5.357	0	40	CKAB	
CCCc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1	36941153	ZOMJNINPYDQXLG-CQSZACIVSA-N	260.421	5.284	0	40	CKAB	
O=Cc1c(-c2ccccc2)cc2oc3ccccc3cc1-2	6051781	ASILSMUZNACBBY-UHFFFAOYSA-N	272.303	5.017	0	40	CKAB	
Cc1ccc(CN[C@H](C)c2ccc3ccccc3c2)s1	48436869	FUIQYGIXGKWBOG-CQSZACIVSA-N	281.424	5.061	0	40	CKAB	
COc1cc(O)cc(/C=C/c2ccccc2)c1CC=C(C)C	12153774	NFAWEPOBHKEHPO-ZHACJKMWSA-N	294.394	5.080	0	40	CKAB	biogenic,in-vitro
CCCCCC1CCC(CCC2CCC(=O)CC2)CC1	66352099	ISFMATRVDNBZMP-UHFFFAOYSA-N	278.480	5.913	0	40	CKAB	
CC[C@H](C)c1ccc(NC(=O)c2cc(C)cc(C)c2)cc1	505924	VMYAQHHJQHFFTB-HNNXBMFYSA-N	281.399	5.069	0	40	CKAB	
Cc1ccc(-c2csc(-c3ccccc3)n2)cc1C	5747024	MPCKNLBIYHLLPC-UHFFFAOYSA-N	265.381	5.094	0	40	CKAB	
C[C@H](CC(=O)c1ccc(C(C)(C)C)cc1)CC(C)(C)C	37354761	KNACMIZBACXICA-CQSZACIVSA-N	274.448	5.629	0	40	CKAB	
Brc1cccc2c(-c3ccccc3)cccc12	71256908	YHVRRJABVQUOHA-UHFFFAOYSA-N	283.168	5.269	0	40	CKAB	
CCc1ccc(NCc2c(OC)ccc3ccccc23)cc1	386461699	WVILECHRJLUZTJ-UHFFFAOYSA-N	291.394	5.023	0	40	CKAB	
CCCCCCc1ccc(C(=O)[C@@H](CC)CCCC)cc1	575357750	ZXAYVKKJQOOGDE-SFHVURJKSA-N	288.475	6.209	0	40	CKAB	
C1=C(c2ccccc2)CCc2c1ccc1ccccc21	1599953	ZFOFCUACUDLGFH-UHFFFAOYSA-N	256.348	5.327	0	40	CKAB	
CC(C)(CCC(C)(C)c1ccccc1)c1ccccc1	1765657	LVJSKCGXEVPUCH-UHFFFAOYSA-N	266.428	5.722	0	40	CKAB	in-vitro
CCCCc1ccc(C(=O)[C@H]2C[C@H]2c2ccccc2)cc1	2267959	MOUUZTMYQKAKPA-OALUTQOASA-N	278.395	5.016	0	40	CKAB	
Clc1cccc(-c2csc(NC3CCCCC3)n2)c1	2664104	PIQIKRHGYGTEPJ-UHFFFAOYSA-N	292.835	5.208	0	40	CKAB	
CC[C@H](C)c1ccccc1NC(=O)CCCc1ccccc1	4666319	VFBRIENRZITWOF-INIZCTEOSA-N	295.426	5.162	0	40	CKAB	
Fc1ccc(-c2csc(/C=C/c3ccccc3F)n2)cc1	6566242	YVWNELUCYHEACA-JXMROGBWSA-N	299.345	5.259	0	40	CKAB	
CC/C=C\C=C/C=C\C=C\CCCCCCCC(=O)O	27644167	IJTNSXPMYKJZPR-BAKWADNNSA-N	276.420	5.437	0	40	CKAB	
c1ccc2cc(-c3nc4ccccc4s3)ccc2c1	38846357	IUQMQRAOHBNYAU-UHFFFAOYSA-N	261.349	5.117	0	40	CKAB	
CCCCC/C=C/C/C=C\C/C=C/CCCCCO	271778409	WFYSUQMCIPGKKK-FATBIOMTSA-N	264.453	5.568	0	40	CKAB	
CCCCC[C@@H](C)n1c(C)cc(=O)n1[C@H](C)CCCCC	1710526	QNFGKCOMHSCZKO-HZPDHXFCSA-N	294.483	5.241	0	40	CKAB	
CCCC[C@@H](CC)CNCc1cccc2ccccc12	4699179	ZNOTUGHOUBDTIT-MRXNPFEDSA-N	269.432	5.146	0	40	CKAB	
CC[C@@]1(C)CC[C@H]2[C@@H]1CC[C@H]1c3ccc(O)cc3CC[C@@H]12	4758244	ZWTRYGCMFXKIRO-KNJMJIDISA-N	284.443	5.275	0	40	CKAB	
CCCC[C@@H](OCC)n1c2ccccc2c2ccccc21	4817172	HANOOFKITSBWMI-LJQANCHMSA-N	281.399	5.520	0	40	CKAB	
COc1ccc2ccccc2c1CNc1cc(C)ccc1C	386444871	TWWJDWOLTBBKJT-UHFFFAOYSA-N	291.394	5.077	0	40	CKAB	
Cc1ccc(NC(=O)c2ccc3ccccc3c2)c(Cl)c1	3421197	LUBYVMXKSAURLT-UHFFFAOYSA-N	295.769	5.054	0	40	CKAB	
COc1ccc(C(=C(F)F)c2cccc3ccccc23)cc1	26897473	LMIXEEKFNDERCN-UHFFFAOYSA-N	296.316	5.504	0	40	CKAB	
Cc1nc2ccc(C(F)(F)F)cc2c(Cl)c1C(C)C	95534967	KJPVIYKWPWBTQD-UHFFFAOYSA-N	287.712	5.339	0	40	CKAB	
CCCCC[C@H]1CC[C@H](c2ccc(OC)cc2)CC1	245224577	YZEXUPSVZPXFON-WKILWMFISA-N	260.421	5.549	0	40	CKAB	
Cc1cccc(C(=O)Oc2ccc(C3CCCCC3)cc2)c1	2748948	HFXLYKBBFVTWJW-UHFFFAOYSA-N	294.394	5.262	0	40	CKAB	
Cc1ccc(-c2cccc(-c3ccc(C)cc3C)n2)c(C)c1	5337184	FSNNSPMVVIQYEE-UHFFFAOYSA-N	287.406	5.649	0	40	CKAB	
C(=C/c1nc2cc(-c3ccccc3)ccc2o1)\c1ccccn1	6923394	NXUXLXAAGISVKO-ZRDIBKRKSA-N	298.345	5.060	0	40	CKAB	
CCCC(=O)C/C=C\C/C=C\CCCCCCCC(=O)O	64219899	DFJANWUFKCWCIA-OHPMOLHNSA-N	294.435	5.064	0	40	CKAB	
CCc1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1	73639962	NORWWQTWRNDRNG-UHFFFAOYSA-N	292.165	5.364	0	40	CKAB	
CC(C)(C)C1CCC([C@H]2C[C@H](C(C)(C)C)CCC2=O)CC1	1599972	ASKGGFGCZXSUQZ-BHUNQDJPSA-N	292.507	5.870	0	40	CKAB	
c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1	1690587	GBCJQOITJVEDQO-UHFFFAOYSA-N	295.385	6.016	0	40	CKAB	
Nc1cccc(-c2cc(-c3ccccc3)c3ccccc3n2)c1	6101386	NUTMZERLMDAWHP-UHFFFAOYSA-N	296.373	5.151	0	40	CKAB	
Cc1cc(C)c(C(=O)c2cc(Cl)ccc2Cl)cc1C	95917390	DJIULZWUYLFZRO-UHFFFAOYSA-N	293.193	5.150	0	40	CKAB	
CC[C@H](C)COc1ccc2cc(Br)ccc2c1	1405402	DPQXIFBBJZRPMC-NSHDSACASA-N	293.204	5.027	0	40	CKAB	
CCCCC[C@@H](C)CCC[C@H](C)CCCC(C)C	2558862	LBWPYRZGHYVSEL-QZTJIDSGSA-N	254.502	6.836	0	40	CKAB	biogenic
Cc1cccc(NCc2ccccc2OCCC(C)C)c1	19737990	PDJZCJJQHMRBEB-UHFFFAOYSA-N	283.415	5.032	0	40	CKAB	
Cc1cc(C)cc(-c2ccc3c(CC(C)C)cccc3n2)c1	142914258	YGPAVZADFDNQFB-UHFFFAOYSA-N	289.422	5.717	0	40	CKAB	
FC(F)c1ccc(-c2ccc(Br)cc2)s1	575629379	UCTZELBHPSKSHT-UHFFFAOYSA-N	289.144	5.115	0	40	CKAB	
CCCCC[C@H]1CC[C@H](c2cc(F)c(F)c(F)c2)CC1	245224177	SBXPWEXVHHTJOO-JOCQHMNTSA-N	284.365	5.958	0	40	CKAB	
CCOc1ccc(CNc2ccc(Cl)c(Cl)c2)cc1	575311	MYYOIQLGAFFNGL-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
COc1ccccc1O/C=C\c1ccc(Cl)cc1Cl	5080577	ODNCMUGEJGOHGG-HJWRWDBZSA-N	295.165	5.052	0	40	CKAB	
CC(C)c1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1	11631643	UHHDDAJEUHTJSC-UHFFFAOYSA-N	280.411	5.339	0	40	CKAB	
CC(C)c1cccc(Oc2ccc(N)cc2C(F)(F)F)c1	14630237	IMTWLLLECSEJKC-UHFFFAOYSA-N	295.304	5.203	0	40	CKAB	
Clc1ccc2[nH]c(-c3cccc4ccccc34)nc2c1	70270080	ACWQFAGPVYJQTN-UHFFFAOYSA-N	278.742	5.037	0	40	CKAB	
Cc1ccc2nc(Cc3ccc(Cl)c(Cl)c3)oc2c1	228948723	OPYXXUJMRYOXSH-UHFFFAOYSA-N	292.165	5.034	0	40	CKAB	
CC(C)(C)c1csc(-c2ccc(C(F)(F)F)cc2)n1	165907	GUQJLVWMPYTGLY-UHFFFAOYSA-N	285.334	5.126	0	40	CKAB	
Nc1ccc(Oc2ccc(-c3ccccc3)cc2)c(Cl)c1	1621255	VCLVJKRKLLIQCY-UHFFFAOYSA-N	295.769	5.382	0	40	CKAB	
CCCCOP(=O)(OCCCC)[C@@H](C)c1ccccc1	5784047	LHZTUPQEFPLCFC-HNNXBMFYSA-N	298.363	5.574	0	40	CKAB	
Cc1ccc(C=C(c2ccc(C)cc2)c2ccc(C)cc2)cc1	1688093	DFDOYRNMBGBYGX-UHFFFAOYSA-N	298.429	6.201	0	40	CKAB	
Clc1cc(Cl)cc(-c2c(Cl)cccc2Cl)c1	2566932	HDULUCZRGGWTMZ-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
CC(C)c1ccccc1NC(=O)CCC1CCCCC1	5913225	CEWUJGWSZWCIKU-UHFFFAOYSA-N	273.420	5.109	0	40	CKAB	
Fc1cc(Cl)ccc1CSc1cccc(Cl)c1	95733529	ZQZNEARVDULFHP-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
Cc1c(Br)sc2c1ccc1ccccc12	339166	WOYKXRUQGPBYOJ-UHFFFAOYSA-N	277.186	5.125	0	40	CKAB	
CCCCOP(=O)(OCCCC)[C@H](C)c1ccccc1	1737436	LHZTUPQEFPLCFC-OAHLLOKOSA-N	298.363	5.574	0	40	CKAB	
CC(C)c1cccc(C(C)C)c1NC(=O)/C=C/c1ccco1	3206704	AZHVHOCIAWCTPY-ZHACJKMWSA-N	297.398	5.178	0	40	CKAB	
CCN(CC)CC[C@@H](c1ccccc1)C1CCCCC1	4905193	AZSZYHAVBYZQLH-IBGZPJMESA-N	273.464	5.082	0	40	CKAB	
Clc1ccc(C=C(c2ccccc2)c2ccccc2)cc1	51145225	NWPFYBDLRQXMNQ-UHFFFAOYSA-N	290.793	5.929	0	40	CKAB	
Cc1ccccc1C(=N)c1ccccc1Cc1ccccc1	104074672	BVGYFDOVTRYYSQ-UHFFFAOYSA-N	285.390	5.002	0	40	CKAB	
Cc1cc(C)c(NCc2ccc(Cl)cc2Cl)c(C)c1	19737711	AERLIJXUHWADGN-UHFFFAOYSA-N	294.225	5.531	0	40	CKAB	
c1ccc2c(c1)-c1nc3ccccc3cc1CC21CCCC1	1744711	VMTZKTQXIAFQKM-UHFFFAOYSA-N	285.390	5.270	0	40	CKAB	
CC[C@H](C)c1ccc(NC(=O)[C@@H](CC)c2ccccc2)cc1	2790428	MPJXOZUFSFXOCY-KXBFYZLASA-N	295.426	5.332	0	40	CKAB	
CCCc1c(C)nc2ccc(Cl)cc2c1-c1ccccc1	12970461	UBUIRDLWSMEPPB-UHFFFAOYSA-N	295.813	5.816	0	40	CKAB	
C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	118916169	YRLBWYBAALVUGC-DTMQFJJTSA-N	290.491	5.170	0	40	CKAB	
C1CC[C@H]2[C@@H](C1)CC[C@H]2CC[C@H]1CC[C@H]2CCCC[C@H]21	299888452	JYIXXMWSMIGVTF-YUNYCSSDSA-N	274.492	6.199	0	40	CKAB	
CCC[C@H](C)C(=O)c1cc(Cl)cc(Cl)c1Cl	390677634	WDSJVJDOMYBUNT-ZETCQYMHSA-N	279.594	5.266	0	40	CKAB	
Clc1cc(Cl)cc(-c2cc(Cl)cc(Cl)c2)c1	1704142	UTMWFJSRHLYRPY-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	in-vitro
C1=C2C3=C(CCCC3)O[C@@H](c3ccccc3)[C@@H]2CCC1	2255651	VAAOWVYBKWEBFT-MJGOQNOKSA-N	266.384	5.313	0	40	CKAB	
CCCCCC[C@@H]1C[C@@H]1C(=O)Nc1ccc2ccccc2c1	3150923	NOTUFCPMDVMFPW-MJGOQNOKSA-N	295.426	5.385	0	40	CKAB	
CC(C)c1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1	36819388	VHDVGAOHOGCBRG-UHFFFAOYSA-N	293.193	5.348	0	40	CKAB	
CC(C)(C)c1ccc(-c2cccc(Br)c2)cc1	84200371	GLRXJEJARYQPNP-UHFFFAOYSA-N	289.216	5.414	0	40	CKAB	
CC[C@H](C(=O)c1ccccc1C(F)(F)F)c1ccccc1	165438591	HOVDYNFOBQRIRQ-ZDUSSCGKSA-N	292.300	5.082	0	40	CKAB	
CC[C@H](C(=O)c1cc(C)c(Cl)c(C)c1)c1ccccc1	575357818	TYOKVARMYKJRHU-INIZCTEOSA-N	286.802	5.333	0	40	CKAB	
CCCCCSCCCCCCSCCCCC	5419184	FIDZHQXQZBTTTG-UHFFFAOYSA-N	290.582	6.394	0	40	CKAB	
C(=C/c1nc(-c2ccccc2)cs1)\c1ccsc1	58746300	MABFNJBFJNOCIR-VOTSOKGWSA-N	269.394	5.042	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(C)c2ccccc12	79904062	ASJBHUVMXDSETK-OAHLLOKOSA-N	268.400	5.547	0	40	CKAB	
Cc1ccc2occ(-c3ccc(Br)cc3)c2c1	6478470	CCRCPGIKXUIVED-UHFFFAOYSA-N	287.156	5.171	0	40	CKAB	
CCCCc1ccc(-c2csc(-c3ccccn3)n2)cc1	6809625	VXHPYGIEPAEEPB-UHFFFAOYSA-N	294.423	5.215	0	40	CKAB	
Clc1ccc(Cl)c(NCc2ccc3[nH]ccc3c2)c1	15424252	ARIPOIHMOGXAEX-UHFFFAOYSA-N	291.181	5.087	0	40	CKAB	
CCCCOP(=O)(/C=C\c1ccccc1)OCCCC	17023560	ZUPNFVVGFGXAQB-QINSGFPZSA-N	296.347	5.484	0	40	CKAB	
COc1cccc(CCC[C@@H](C)CCCC(C)C)c1OC	35973615	NQTYENCYXNCUNA-INIZCTEOSA-N	292.463	5.489	0	40	CKAB	
Cc1cc(C)cc(Nc2cc(C)c3cc(C)cc(C)c3n2)c1	41127816	FHPAQZQFACRRJZ-UHFFFAOYSA-N	290.410	5.521	0	40	CKAB	
C1CCC(P(C2CCCCC2)C2CCCC2)CC1	71771938	UTGDDKABTPFVAL-UHFFFAOYSA-N	266.409	6.076	0	40	CKAB	
Cc1ccc2nc(-c3cccc4c(Cl)cccc34)[nH]c2c1	73639188	WUKYZWPLWDWKDW-UHFFFAOYSA-N	292.769	5.345	0	40	CKAB	
c1ccc([C@H]2N[C@@H](c3ccccc3)C[C@@H]2c2ccccc2)cc1	33921813	GUWDVBGTMKIQDY-YPAWHYETSA-N	299.417	5.246	0	40	CKAB	
Fc1cccc(-c2cc3cc(Br)ccc3o2)c1	216944604	ODNJPMYDJTZWNP-UHFFFAOYSA-N	291.119	5.001	0	40	CKAB	
CCc1c(Cl)c(Cl)c(CC)c(CC)c1Cl	1719390	VGWXPSUAAADIIV-UHFFFAOYSA-N	265.611	5.334	0	40	CKAB	
C[C@@H]1C[C@@H](N(N=O)[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1	17301428	IYTSPMTUILHVNF-QKPAOTATSA-N	294.483	5.399	0	40	CKAB	
Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1C	73639649	HYBWDUIFBOZXBB-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
CCCCc1cccc2oc(-c3ccccc3)cc12	90429066	SQKTYRPXWGRVDX-UHFFFAOYSA-N	250.341	5.442	0	40	CKAB	
CC[C@H](C)Oc1ccc(NC(=O)C(C)(C)C)c2ccccc12	225785919	TXXFKYUILNXWJG-ZDUSSCGKSA-N	299.414	5.002	0	40	CKAB	
CCc1cc(C(=O)[C@H](CC)c2ccccc2)ccc1Cl	575359142	RWUJNTPCCAGZLX-MRXNPFEDSA-N	286.802	5.279	0	40	CKAB	
CC(C)c1cccc(C(C)C)c1NC(=O)c1cccc(F)c1	364985	GRSYVPFXBMXFFT-UHFFFAOYSA-N	299.389	5.325	0	40	CKAB	
CCC/C(C)=C(/c1ccccc1)c1ccc(OC)cc1	1643965	HOPXMPOVGZBSNY-CYVLTUHYSA-N	266.384	5.317	0	40	CKAB	
CCCCOC(OCCCC)[C@@H](CC)CCCC	4692581	GXWYMXOQFFBFSY-HNNXBMFYSA-N	258.446	5.162	0	40	CKAB	
C1=C(c2ccccc2)SC=C(c2ccccc2)S1	47801	HHRGXOGBUBSFLD-UHFFFAOYSA-N	268.406	5.464	0	40	CKAB	
Clc1ccccc1Cc1nc(-c2ccccc2)cs1	144852	RKEJRXDAOCBNGN-UHFFFAOYSA-N	285.799	5.054	0	40	CKAB	
Cc1c(C(C)C)cc(C(C)C)cc1C1O[C@@H](C)[C@@H](C)O1	392614	XNWWGQRTIVXFKO-UUVAVEHKSA-N	276.420	5.064	0	40	CKAB	
CC1=Cn2c3ccc(Cl)cc3c3cc(Cl)cc(c32)C1	1237245	MQYGZEJLSHYPHQ-UHFFFAOYSA-N	288.177	5.518	0	40	CKAB	
C[C@@H](CC(=O)c1csc2ccccc12)CC(C)(C)C	36944873	ZOCZWCSBGSSFDW-LBPRGKRZSA-N	274.429	5.546	0	40	CKAB	
c1ccc2c(c1)CCC[C@H]2C12CC3CC(CC(C3)C1)C2	51134302	HLAIOSOAGJMDAW-JCFBCRGFSA-N	266.428	5.323	0	40	CKAB	
CC(C)c1ccc(Nc2ccc(C(C)(C)C)cc2)cc1	59552019	QSQSJBUBCKHJFG-UHFFFAOYSA-N	267.416	5.851	0	40	CKAB	
C[C@H](CCN(CC[C@@H](C)CC(C)(C)C)N=O)CC(C)(C)C	65748219	JAXCREYHJGJFGI-HZPDHXFCSA-N	298.515	5.895	0	40	CKAB	in-vitro
Cc1ccc2ccccc2c1CN1CCCc2ccccc21	84210039	FAMRXYIPGRZUFW-UHFFFAOYSA-N	287.406	5.101	0	40	CKAB	
CCCCC/C=C\C=C\O/C=C/CCCCCCC(=O)O	13406033	HHZKKFXQEIBVEV-CXXUKANQSA-N	294.435	5.592	0	40	CKAB	endogenous,in-man
Cc1ccc(NCc2cc3ccc(C)cc3nc2Cl)cc1	85346516	TWDNMPFMXZUCMX-UHFFFAOYSA-N	296.801	5.117	0	40	CKAB	
CC[C@H](C(=O)c1ccc(C)c2ccccc12)c1ccccc1	316259104	RNKWQBGDOUZGFR-KRWDZBQOSA-N	288.390	5.525	0	40	CKAB	
CCc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1	497923	DEPVGCLHXRCOCB-UHFFFAOYSA-N	280.198	5.168	0	40	CKAB	
Brc1ccc(-c2cc3ccccc3s2)cc1	95628600	IJDKRWVYXSAROY-UHFFFAOYSA-N	289.197	5.331	0	40	CKAB	in-vitro
CCCCCCCCCCCCCC[C@H](F)C(=O)OC	105267515	RTABFVHVABARDD-INIZCTEOSA-N	288.447	5.589	0	40	CKAB	
CSc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1	575358647	LLYAOUHGWVVCQO-GFCCVEGCSA-N	264.434	5.054	0	40	CKAB	
CC1(C)C2=C(c3ccccc31)C(C)(C)[C@@H]1C=CC=C[C@@H]21	888088134	QANHFYGQQUQGTC-UKRRQHHQSA-N	262.396	5.130	0	40	CKAB	
CC[C@@H](C)c1ccccc1NC(=S)Nc1ccccc1	6713233	DMIKDNHFOKOATC-CYBMUJFWSA-N	284.428	5.009	0	40	CKAB	
N[C@H](CC1CCCC1)c1ccc(Oc2ccccc2)cc1	21047347	QKFUCIVFQJXZAA-LJQANCHMSA-N	281.399	5.059	0	40	CKAB	
CC(C)CCC[C@@H](C)CCCC[C@H](C)CCCC(C)C	95889686	KKFZXXATNGJPJS-PMACEKPBSA-N	282.556	7.472	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cccc(C(F)(F)F)c1C	575360849	NKJSVDUXIDPHPZ-LBPRGKRZSA-N	286.337	5.413	0	40	CKAB	
Cc1cc([C@@H](C)c2ccccc2)c(O)c(C(C)(C)C)c1	1086607	KYWXWCOPNNMDMN-AWEZNQCLSA-N	268.400	5.150	0	40	CKAB	
CCc1ccc(-c2nc3c(Cl)cccc3s2)cc1	45920858	HYYVHAOCXNSAIX-UHFFFAOYSA-N	273.788	5.179	0	40	CKAB	
Cc1ccc(C)c(-c2nc(-c3ccccc3O)sc2C)c1	65565535	VHEGQCFYWCCKFO-UHFFFAOYSA-N	295.407	5.108	0	40	CKAB	
Cc1cccc(CSc2ccc3ccccc3c2)c1	71234740	WMVXOEDDHFKCMF-UHFFFAOYSA-N	264.393	5.441	0	40	CKAB	
CC(C)n1cc(-c2nc3ccccc3s2)c2ccccc21	409190182	MFJNIYIILFANRK-UHFFFAOYSA-N	292.407	5.499	0	40	CKAB	
CSc1ccc(CNc2cccc3ccccc23)cc1	360730	PNKRIBLRABUUOP-UHFFFAOYSA-N	279.408	5.174	0	40	CKAB	
S=c1cc(-c2ccccc2)sc2ccccc12	983359	YKELPHWMYAKGNL-UHFFFAOYSA-N	254.379	5.298	0	40	CKAB	
CC[C@H](C)c1ccccc1NC(=S)Nc1ccccc1	6713345	DMIKDNHFOKOATC-ZDUSSCGKSA-N	284.428	5.009	0	40	CKAB	
O=C(CCC1CCCCC1)Nc1ccc(C(F)(F)F)cc1	16401173	RANOVPQLHOCGSC-UHFFFAOYSA-N	299.336	5.004	0	40	CKAB	
c1ccc([C@@H]2C[C@H](c3ccccc3)N[C@@H]2c2ccccc2)cc1	19369913	GUWDVBGTMKIQDY-BHDDXSALSA-N	299.417	5.246	0	40	CKAB	
Cc1cc(C)cc(N(c2ccccc2)c2ccccc2)c1	38979626	LALSDZUUMUYHPO-UHFFFAOYSA-N	273.379	5.773	0	40	CKAB	
Cc1cccc(C)c1NC(=S)Nc1cccc(C(C)C)c1	48038064	DQFYYDRPXXKSHO-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cccc(Cl)c1Cl	165278468	MRIOWTRJLGRDJO-JTQLQIEISA-N	273.203	5.393	0	40	CKAB	
Oc1ccc(C2(c3ccccc3Cl)CCCCC2)cc1	2683911	NQRAKBCETKVMAL-UHFFFAOYSA-N	286.802	5.296	0	40	CKAB	
C[C@H](Sc1nc2ccccc2[nH]1)c1ccccc1Cl	6039074	MMLFGMPNOWQGMT-JTQLQIEISA-N	288.803	5.070	0	40	CKAB	
Cc1cc(C)c2oc(-c3ccc(Cl)cc3Cl)nc2c1	6500751	TWSNTNUYJOMNAZ-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
c1ccc(-c2cc(NC3CCCC3)nc3ccccc23)cc1	7654766	HVDAGUJTHLBHDJ-UHFFFAOYSA-N	288.394	5.256	0	40	CKAB	
CCCCC/C=C/C=C/CCCCCCCCC(=O)O	13509302	GKJZMAHZJGSBKD-BLHCBFLLSA-N	280.452	5.885	0	40	CKAB	in-vitro
FC(F)=C(/C=C/c1ccc(F)cc1)c1ccc(F)cc1	66055357	POVCCHUIHLQVGL-XCVCLJGOSA-N	278.248	5.286	0	40	CKAB	
Cc1cc(SC(C)(C)C)cnc1N(C)c1ccccc1	72222316	KXWXRIMMSAKTMT-UHFFFAOYSA-N	286.444	5.049	0	40	CKAB	
CCC[C@@H](C)c1ccc(OCc2ccc(C)cc2)cc1	5785397	NPAPHVLZHVHQSF-MRXNPFEDSA-N	268.400	5.478	0	40	CKAB	
CCCCCCC(=O)C/C=C\CCCCCCCC(=O)O	8602874	QHEOVCWNVASAFS-XFXZXTDPSA-N	296.451	5.288	0	40	CKAB	
CC(=O)c1cc(-c2ccccc2)c(-c2ccc(F)cc2)s1	333926	WDNUPLCGGDLKOR-UHFFFAOYSA-N	296.366	5.424	0	40	CKAB	
C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@@H](F)CC[C@]3(C)[C@H]1CC2	59760087	XLQLNZMROXUGRF-DYKIIFRCSA-N	276.439	5.677	0	40	CKAB	
COc1ccc(/C=C/c2ccccc2-c2ccccc2)cc1	2077579	KEVXXGYVWIGESU-SDNWHVSQSA-N	286.374	5.533	0	40	CKAB	
CC(C)(C)CC(C)(C)NCc1ccc(-c2ccccc2)o1	6857411	YCQVIXVVAGWCIE-UHFFFAOYSA-N	285.431	5.251	0	40	CKAB	
CCOc1ccc(CNc2ccc(Cl)cc2)cc1Cl	6963979	NCBPOBFQMYKDMX-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
C[C@H](O[C@H](C)c1ccc(Cl)cc1)c1ccc(Cl)cc1	17327375	FMIJOAHXNCLOLS-TXEJJXNPSA-N	295.209	5.832	0	40	CKAB	
CC(C)(C)c1cc(C(C)(C)c2ccccc2)ccc1O	1086603	UYHCLPYFSWPVDZ-UHFFFAOYSA-N	268.400	5.016	0	40	CKAB	
CCCCNc1ccc(-c2ccc(NCCCC)cc2)cc1	1641074	XOOFDEBQVMSCPF-UHFFFAOYSA-N	296.458	5.778	0	40	CKAB	
CCCCCP(=O)(CCCCC)CCCCC	1756192	SAIZTOCXWYRRNW-UHFFFAOYSA-N	260.402	5.920	0	40	CKAB	
Cc1ccc(/C=C/c2nc3cc(Cl)ccc3o2)c(C)c1	32665187	ZGTSXDYCOUYTSZ-VMPITWQZSA-N	283.758	5.268	0	40	CKAB	
Cc1ccc(F)cc1C(=O)c1ccc(-c2ccccc2)cc1	95917041	FCPSBUFDEADVNQ-UHFFFAOYSA-N	290.337	5.032	0	40	CKAB	
Cc1ccc(-c2csc(/C=C/c3ccccc3)n2)cc1	6411036	JSFPVWPLIAGOBI-FMIVXFBMSA-N	277.392	5.289	0	40	CKAB	
c1ccc(-c2c3c(nc4ccccc24)Cc2ccccc2-3)cc1	12139520	WUAGCGULHLGTLA-UHFFFAOYSA-N	293.369	5.473	0	40	CKAB	
Oc1c(C2CCCCC2)cccc1C1CCCCC1	1060217	AUEZNTKYSSUTGZ-UHFFFAOYSA-N	258.405	5.488	0	40	CKAB	in-vitro
c1ccc2c3c(ccc2c1)Sc1ccc2ccccc2c1N3	1690551	FCTDXVQYLPZTNX-UHFFFAOYSA-N	299.398	6.201	0	40	CKAB	
C/C=C\c1ccc2oc(-c3ccc4c(c3)OCO4)c(C)c2c1	4934349	SFFQJYFGYNAPSW-ARJAWSKDSA-N	292.334	5.170	0	40	CKAB	
Clc1ccccc1/C=C/c1ccnc2ccccc12	37868684	DVQQCTSFLJNTCY-MDZDMXLPSA-N	265.743	5.059	0	40	CKAB	in-vitro
c1ccc2c3c(ccc2c1)Sc1c(ccc2ccccc12)N3	1752315	USOPEIDRWCIIHH-UHFFFAOYSA-N	299.398	6.201	0	40	CKAB	
CCc1ccc(CNC23CC4C[C@](C)(C2)C[C@@](C)(C4)C3)cc1	6543158	JZPRTOKOPGEHMW-JWEZTNTCSA-N	297.486	5.088	0	40	CKAB	
CCOc1ccc2ccccc2c1CNC1CCCCCC1	8325071	SBVYLTIKAHBHKH-UHFFFAOYSA-N	297.442	5.051	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(Cl)c(Cl)c1	211819039	POUYEXUXMPJMRO-UHFFFAOYSA-N	273.203	5.393	0	40	CKAB	
CC(C)(C)Sc1ccc(SC(C)(C)C)s1	2254606	WOCWTZCZRMHNMX-UHFFFAOYSA-N	260.493	5.529	0	40	CKAB	
CCCCCCC(=O)C/C=C/CCCCCCCC(=O)O	17162843	QHEOVCWNVASAFS-FMIVXFBMSA-N	296.451	5.288	0	40	CKAB	
CC(C)(C)c1ccc(C(=O)c2ccc(Cl)c(F)c2)cc1	43210079	PNQVDFGYRJGCMQ-UHFFFAOYSA-N	290.765	5.008	0	40	CKAB	
FC(F)=C(c1ccccc1)c1ccccc1C(F)(F)F	66055353	DIBQJOQFUDLNFH-UHFFFAOYSA-N	284.227	5.361	0	40	CKAB	
CC1=Cc2cccc(-c3cccc4ccccc34)c2C1	80022046	VQSMDEGMFQYKRS-UHFFFAOYSA-N	256.348	5.466	0	40	CKAB	
CC1=CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C	253617597	XLIKQOJPSHZPTD-LQYQHUGMSA-N	286.459	5.154	0	40	CKAB	
COc1ccc2cc(C(=O)C[C@@H](C)CC(C)(C)C)ccc2c1	315261197	TUMLFCOYHQYZRN-CQSZACIVSA-N	298.426	5.494	0	40	CKAB	
O=C(C1CCCCC1)[C@H]1CCCC[C@H]1CC1CCCCC1	1579164	XLJCNJIFXNVEDZ-OALUTQOASA-N	290.491	5.913	0	40	CKAB	
CCCCCC(=O)O[C@@H]1CCCC[C@H]1C1CCCCC1	1614604	HEGUUMCBMBPZIS-DLBZAZTESA-N	280.452	5.249	0	40	CKAB	
c1ccc([C@@H]2c3ccccc3CSc3ccccc32)cc1	4128695	OSGFYZMHXGEQIS-HXUWFJFHSA-N	288.415	5.473	0	40	CKAB	
CSc1ccc(/C=C/c2ccc3ccccc3n2)cc1	5127936	FFHSAJNJXGUUJW-UXBLZVDNSA-N	277.392	5.127	0	40	CKAB	
CCc1ccccc1NC(=O)c1ccccc1SC(C)C	8496939	IECUDSBZMFIBPY-UHFFFAOYSA-N	299.439	5.002	0	40	CKAB	
Clc1cc2c(cc1Cl)-c1cc(Cl)c(Cl)cc1-2	68568678	WOCSOSVVVSBRCE-UHFFFAOYSA-N	289.976	5.948	0	40	CKAB	
Cc1ccsc1CNCc1cccc(-c2ccccc2)c1	84257556	KQHBGZPPGSLAAT-UHFFFAOYSA-N	293.435	5.013	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(C)c2ccccc12	211832022	UPRKCJJFZRXTEB-UHFFFAOYSA-N	268.400	5.547	0	40	CKAB	
c1ccc2c(c1)NC1(CCCCC1)C1=C2CCCC1	6402968	PLOWQEDGJXRFCL-UHFFFAOYSA-N	253.389	5.143	0	40	CKAB	
Cc1oc2c(C)c3oc(=S)c(C)c(C)c3cc2c1C	8765140	LRGFBOHKSNBRPS-UHFFFAOYSA-N	272.369	5.451	0	40	CKAB	biogenic
Cc1cc(C(=O)c2cc(Cl)cc(Cl)c2)ccc1Cl	43210118	MSIUJRKHARJMPU-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
c1ccc2cc(C34CC5CC(CC(C5)C3)C4)ccc2c1	57469871	MMONGWKFKMTXRL-UHFFFAOYSA-N	262.396	5.308	0	40	CKAB	
CCCC[C@H](CC)CCC(=O)CC[C@H](CC)CCCC	72399556	MUHIXYZGGXINFX-HDICACEKSA-N	282.512	6.549	0	40	CKAB	
CCCC[C@H](OCC)n1c2ccccc2c2ccccc21	4817171	HANOOFKITSBWMI-IBGZPJMESA-N	281.399	5.520	0	40	CKAB	
Clc1ccc(/C=C/c2nc3ccccc3s2)cc1	5605066	XDBQALBYXFUIRM-JXMROGBWSA-N	271.772	5.120	0	40	CKAB	
Cc1ccc(/C=C/c2cccc3ccccc23)c2ccccc12	2077552	MREQVRZKORZXED-FOCLMDBBSA-N	294.397	6.472	0	40	CKAB	
Cc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1	5234767	POAIYEUKPSWFCC-UHFFFAOYSA-N	298.389	5.060	0	40	CKAB	
C[C@H](NCc1ccc(-c2ccccc2)cc1)c1ccccc1	8534265	ZPDBGUNITLRZKO-KRWDZBQOSA-N	287.406	5.204	0	40	CKAB	
CCCCC/C=C\C/C=C/CCCCCCCC(=O)O	13508529	OYHQOLUKZRVURQ-IXWMQOLASA-N	280.452	5.885	0	40	CKAB	
CCCCc1ccc(NCc2ccc(Cl)cc2)cc1	20563089	QYPKRRJGGVNGAI-UHFFFAOYSA-N	273.807	5.295	0	40	CKAB	
FC(F)(F)c1ccc(Cl)c(Cl)c1C(F)(F)F	72265661	OKIHCZWUXQPHMS-UHFFFAOYSA-N	282.998	5.031	0	40	CKAB	
C=C[C@@](C)(O)[C@@H](CC=C(C)C)C/C=C(\C)CCC=C(C)C	113228406	KVEPFVDEKGADEO-HHBVSCPVSA-N	290.491	5.979	0	40	CKAB	
CCCC(CCC)C(=O)c1c(C)cccc1Cl	575361687	FWZWIYQWYDWJRV-UHFFFAOYSA-N	252.785	5.048	0	40	CKAB	
C[C@@H](NCc1ccccc1)c1ccc(-c2ccccc2)cc1	4240671	SHBXBIHXEKUPNB-QGZVFWFLSA-N	287.406	5.204	0	40	CKAB	
c1ccc([C@H]2C3=C(Oc4ccccc42)c2ccccc2C3)cc1	4866329	QISOIWZGZJTROW-OAQYLSRUSA-N	296.369	5.178	0	40	CKAB	
Cc1cc2nc(/C=C/c3ccccc3C)sc2cc1C	6510154	AGOKCRHHQKBBFB-CMDGGOBGSA-N	279.408	5.392	0	40	CKAB	
CCCCc1ccc(C(=O)[C@H](CC)CCCC)cc1	36940914	LWAUXRDDXATEQU-MRXNPFEDSA-N	260.421	5.428	0	40	CKAB	
Cc1ccc(-c2nc3c(C)cccc3s2)cc1Cl	45946789	KBZHOSFWAFBZAV-UHFFFAOYSA-N	273.788	5.234	0	40	CKAB	
Cc1ccc2c(c1)c1ccccc1n2-c1ccccc1	60286206	AVPLCPIXXJOBHG-UHFFFAOYSA-N	257.336	5.092	0	40	CKAB	
Cc1c(C)c(C)c(C(=O)C[C@H](C)CC(C)(C)C)c(C)c1C	110170943	XVAWUBLREKQFQN-LBPRGKRZSA-N	288.475	5.874	0	40	CKAB	
CCC[C@@H](C)c1ccc2oc(-c3ccc(C)c(N)c3)nc2c1	570187	KTSSUWRMIHIJDH-GFCCVEGCSA-N	294.398	5.289	0	40	CKAB	
CCCC[C@H](CC)CNC(c1ccccc1)c1ccccc1	1667565	HDIZJYHFGSNDOY-SFHVURJKSA-N	295.470	5.582	0	40	CKAB	
Cc1ccccc1CCC(=O)c1cc(Cl)cc(Cl)c1	2516401	DDNXDRPKUMEZLO-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
Cc1ccc(-n2c(O)cc(C)c2-c2ccc(Cl)cc2)cc1	3249662	FVAFPDXTLGKVSZ-UHFFFAOYSA-N	297.785	5.120	0	40	CKAB	
C[C@@]12CCC[C@@H]1C1=C(CC2)[C@]2(C)CCC(=O)C[C@H]2CC1	3844091	QMFWDGUJJCDOQG-VLDUQVBPSA-N	272.432	5.053	0	40	CKAB	
C[C@H](NCc1ccc([C@H]2C[C@H]2C)o1)c1cc2ccccc2o1	28309498	JYUFZTSULHYLKP-WWGRRREGSA-N	295.382	5.000	0	40	CKAB	
Cc1nc(SC2CCCCC2)ccc1SC(C)(C)C	72224892	OLTXLKFGHIGYEY-UHFFFAOYSA-N	295.517	5.705	0	40	CKAB	
Cc1ccc(C)c2c1c1ccccc1n2Cc1ccccc1	4051102	FSFQEOSUHMKZLU-UHFFFAOYSA-N	285.390	5.460	0	40	CKAB	
C[C@H]1C[C@@H](N[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1	4792264	JAOZNFWGZIYSAE-CAOSSQGBSA-N	265.485	5.006	0	40	CKAB	
CCOc1ccc(CNc2ccccc2Cl)cc1Cl	6207822	IWJHWLXTNSZIRP-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
CC/C=C\C=C\O/C=C/C=C\CCCCCCCC(=O)O	30730621	QWRJRLCIDLDGLM-GTTHPXIQSA-N	292.419	5.368	0	40	CKAB	in-vitro
C[C@H]1[C@@H]2C[C@H](C[C@H]1B[C@@H]1C[C@H]3C[C@H]([C@@H]1C)C3(C)C)C2(C)C	242543479	KBGJOMVTAXYPAG-ISXUHCHDSA-N	286.312	5.404	0	40	CKAB	
Cc1cc(C)c(CCc2cc(C)c(C)cc2C)cc1C	1727310	MXPKMQADEGOEPA-UHFFFAOYSA-N	266.428	5.322	0	40	CKAB	
CCCCCc1nc2ccccc2n1Cc1cccc(C)c1	13659347	IERZZHRBPSCJRH-UHFFFAOYSA-N	292.426	5.126	0	40	CKAB	
Cc1ccc(C)c(Nc2cc(C)c3cc(C)cc(C)c3n2)c1	41127818	ASFFXCAUAFFMDS-UHFFFAOYSA-N	290.410	5.521	0	40	CKAB	
Clc1ccc(/C=C/c2nc3ccccc3[nH]2)c(Cl)c1	4002700	ZUMIBXPTGMOQDK-SOFGYWHQSA-N	289.165	5.040	0	40	CKAB	aggregator
CC(C)c1ccccc1Oc1ccc(C(F)(F)F)cc1N	14629479	YHASAJMVMGQJHK-UHFFFAOYSA-N	295.304	5.203	0	40	CKAB	
Cc1ccc(-c2nc3ccccc3n2-c2ccc(C)cc2)cc1	73739923	DHPVFCIYWMFBJL-UHFFFAOYSA-N	298.389	5.309	0	40	CKAB	
CCCC(CCC)C(=O)c1cccc2ccccc12	196763078	BNCVVXTYFQUBDC-UHFFFAOYSA-N	254.373	5.239	0	40	CKAB	
Cc1ccc(-c2ccc(-c3ccc(Cl)cc3)o2)cc1	405704	QJPADRJMNIGLJF-UHFFFAOYSA-N	268.743	5.575	0	40	CKAB	
C(/C=C/c1ccccc1)=C(c1ccccc1)c1ccccc1	1627074	ZXJYAYKVSJJDNO-JLHYYAGUSA-N	282.386	5.832	0	40	CKAB	
CCCCC(=C/C(C)(C)C)/C(=C/C(C)(C)C)CCCC	1729055	XPVCHOAMYULMRI-JRDMOELTSA-N	278.524	7.312	0	40	CKAB	
CCCCCc1ccc(-c2ccc(CCC)cc2)nc1	3065714	IHYCNFDMIXESTG-UHFFFAOYSA-N	267.416	5.434	0	40	CKAB	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	253505532	YRLBWYBAALVUGC-PHJNVHRLSA-N	290.491	5.170	0	40	CKAB	
Cc1cc(C)c2nc(C)cc(Nc3ccc(F)cc3)c2c1	72002	HALGBHPLDCJOBR-UHFFFAOYSA-N	280.346	5.043	0	40	CKAB	
Cc1cc(-c2ccccc2)c2c3c(sc2n1)CCCC3	548342	CECDGQJNLMXCDX-UHFFFAOYSA-N	279.408	5.151	0	40	CKAB	
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccccc1	1608985	DCPFFPJQACSWPX-ZWKOTPCHSA-N	254.373	5.080	0	40	CKAB	in-vitro
Cc1ccc(NCc2ccc(C(C)C)cc2)c(C)c1	20566729	QXXDKGJJZSBHGP-UHFFFAOYSA-N	253.389	5.039	0	40	CKAB	
CC[C@H](C)c1ccc(CSc2nc3ccccc3[nH]2)cc1	31903425	DUEISSADQQGZIN-ZDUSSCGKSA-N	296.439	5.369	0	40	CKAB	
Clc1cccc(CSc2ccc3ccccc3c2)c1	71234009	XYBCLRXOLFEMKW-UHFFFAOYSA-N	284.811	5.786	0	40	CKAB	
CCC/C=C\C/C=C\CCCCCCCC(=O)OC	71404812	VYFSOVMGRZVLMP-AFJQJTPPSA-N	266.425	5.193	0	40	CKAB	
Cc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1	73639135	CBFNHXKOPMBDRA-UHFFFAOYSA-N	293.753	5.610	0	40	CKAB	
C[C@@H](CC(=O)c1cc(Cl)cc(Cl)c1)CC(C)(C)C	575358037	DNZYRYYJKJCLPJ-JTQLQIEISA-N	287.230	5.639	0	40	CKAB	
Clc1ccc(-c2c(Cl)cccc2Cl)cc1Cl	2566931	WYVBETQIUHPLFO-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
CCCCCc1nc2ccccc2n1CCC1CCCCC1	6310287	WETKJHRDSPSTLJ-UHFFFAOYSA-N	298.474	5.739	0	40	CKAB	
Fc1ccc(SCc2ccc(Cl)cc2F)cc1F	95733578	RKBMRLMPMKOCNW-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CCCOc1ccc(Cl)cc1CNc1ccc(C)cc1	106975710	ATRZMMQRRYCVMZ-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
C[C@H]1C[C@H](C)[C@H](C)[C@H](CNC[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2C)C1	4429398	OVMOYFCMBNEGEJ-RGJFDMQWSA-N	293.539	5.213	0	40	CKAB	
c1ccc(Nc2nc(-c3c[nH]c4ccccc34)cs2)cc1	6831537	JPIIGTNHFFQIAC-UHFFFAOYSA-N	291.379	5.035	0	40	CKAB	
CC(C)(C)c1ccc(NCc2ccc(Cl)s2)cc1	21019903	PVURKJDAYDAGIB-UHFFFAOYSA-N	279.836	5.311	0	40	CKAB	
C[C@H](NC1c2ccccc2-c2ccccc21)c1cccs1	55420765	ZLCJKSYUFCREFB-ZDUSSCGKSA-N	291.419	5.169	0	40	CKAB	
CC1=CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	253617598	XLIKQOJPSHZPTD-UFGPKIGGSA-N	286.459	5.154	0	40	CKAB	
Clc1nc2ccccc2nc1-c1cccc2ccccc12	3850644	XEGAYWQRXAVWSD-UHFFFAOYSA-N	290.753	5.103	0	40	CKAB	biogenic
C[C@@H]1C[C@H](N[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1	4792261	JAOZNFWGZIYSAE-SYMSYNOKSA-N	265.485	5.006	0	40	CKAB	
CSc1cccc2sc(Nc3ccc(C)cc3)nc12	5087617	IFMGWSXSAADGIL-UHFFFAOYSA-N	286.425	5.070	0	40	CKAB	
CCc1ccccc1NC(=S)Nc1cccc(C(C)C)c1	71760668	JGOFHBPMUPNVIJ-UHFFFAOYSA-N	298.455	5.181	0	40	CKAB	
CCC(CC)C(=O)c1cccc(-c2ccccc2)c1C	575358631	XCQFZVMMIXYAJE-UHFFFAOYSA-N	266.384	5.281	0	40	CKAB	
CC(C)c1cc2c(c(C(C)C)c1O)C(C)(C)CC2(C)C	2600030	WGQDDNQFNLMBOS-UHFFFAOYSA-N	274.448	5.598	0	40	CKAB	
Cc1ccc(-c2nc(-c3ccccc3)sc2C)cc1	6215063	PILJGALYIFBAGX-UHFFFAOYSA-N	265.381	5.094	0	40	CKAB	
Cc1oc2c(c(C)cc3oc(=S)c(C)c(C)c32)c1C	13728135	HSUGFMPORPPYFD-UHFFFAOYSA-N	272.369	5.451	0	40	CKAB	
Cc1cc(C)c2oc(-c3ccc(C(C)C)cc3)nc2c1	16268763	DCALDWGIUZCLSW-UHFFFAOYSA-N	265.356	5.235	0	40	CKAB	
O=C(c1ccc(Cl)c(C(F)(F)F)c1)C1CCCCC1	49891517	NSMLPUXTRYJTDF-UHFFFAOYSA-N	290.712	5.122	0	40	CKAB	
Clc1ccc2nc(-c3ccccc3Cl)sc2c1	73638939	NPTBANVUGCCPEX-UHFFFAOYSA-N	280.179	5.270	0	40	CKAB	
CC1(C)C[C@H]2CC[C@]1(C)C1=CC3=C([C@H]12)[C@@H]1CC[C@]3(C)C1(C)C	102454399	DXWCJODTFXPUQI-VIWJHOEESA-N	296.498	6.142	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(C(F)(F)F)cc1	165319097	BXKGFHHYSKSOTB-LLVKDONJSA-N	272.310	5.105	0	40	CKAB	
Clc1ccc(SCNc2ccccc2Cl)cc1	1574971	XZNRWQBIKFBITL-UHFFFAOYSA-N	284.211	5.155	0	40	CKAB	
Cc1ccc(Cl)cc1NC(=O)c1ccc2ccccc2c1	2656653	AYBLZJZJOZWNKO-UHFFFAOYSA-N	295.769	5.054	0	40	CKAB	
CC(C)(C)c1ccc(CO[C@H]2CCOc3ccccc32)cc1	4107019	CWCUSDCFTPWHPR-IBGZPJMESA-N	296.410	5.025	0	40	CKAB	
CC(C)Oc1ccc(NCc2ccc(C(C)C)cc2)cc1	19738269	WPKNTDUVISCVKP-UHFFFAOYSA-N	283.415	5.209	0	40	CKAB	
CC1=C(/C=C\C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1	100649123	FPIPGXGPPPQFEQ-BHQOYROHSA-N	286.459	5.510	0	40	CKAB	in-vitro
FC(F)(F)c1cc2noc(-c3ccccc3)c2cc1Cl	1007542	KHHBKIZGQPRRPW-UHFFFAOYSA-N	297.663	5.167	0	40	CKAB	
Clc1ccc2nc(-c3ccccc3)cc(Cl)c2c1	2577908	KUVLLVOLQPRLGV-UHFFFAOYSA-N	274.150	5.209	0	40	CKAB	
Cc1cc(-c2ccc(C(C)(C)C)cc2)nc2ccccc12	5689607	LMPVJLODTAQYJJ-UHFFFAOYSA-N	275.395	5.508	0	40	CKAB	
Cc1ccc(Nc2cc(C)nc3c(C)c(C)ccc23)c(C)c1	5783799	RMUDGWXWCHPGMZ-UHFFFAOYSA-N	290.410	5.521	0	40	CKAB	
Cc1coc2cc3oc(=S)c4c(c3cc12)CCCC4	13689680	HBAIVYROVQFXLI-UHFFFAOYSA-N	270.353	5.096	0	40	CKAB	
CC/C(=C(\CC)c1cc(C)c(O)c(C)c1)c1ccccc1	1665034	RVUKKYAYQKUVFU-HNENSFHCSA-N	280.411	5.740	0	40	CKAB	
Cn1c(-c2ccc(Cl)cc2Cl)cc2ccccc21	9668921	HNJOUXZXNWYWMG-UHFFFAOYSA-N	276.166	5.152	0	40	CKAB	
Cc1cccc(NC(=O)c2ccccc2SC(C)C)c1C	20612809	VMCFLMYXBZDSLU-UHFFFAOYSA-N	299.439	5.056	0	40	CKAB	
COc1cccc(CCC[C@H](C)CCCC(C)C)c1OC	35973614	NQTYENCYXNCUNA-MRXNPFEDSA-N	292.463	5.489	0	40	CKAB	
CC(C)(C)c1csc(Nc2cccc3ccccc23)n1	36159661	TXEFBOQHGSOELC-UHFFFAOYSA-N	282.412	5.337	0	40	CKAB	in-vivo
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(C)cc3)CC2)CC1	100003352	SDESCXGEQILYTQ-UBIXTSDMSA-N	298.514	6.875	0	40	CKAB	
CCc1ccc(-c2cn3ccn4c(C)ccc4c3c2C)cc1	972791	SVPVTYUGAPGHRD-UHFFFAOYSA-N	288.394	5.038	0	40	CKAB	
c1ccc2c(c1)CC[C@H]2CC[C@@H]1CCc2ccccc21	60316267	JYNCBOFXFFNMAL-ROUUACIJSA-N	262.396	5.227	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cccc2ccccc12	79903996	SEFPTOYSCWVCHJ-AWEZNQCLSA-N	254.373	5.239	0	40	CKAB	
C[C@@H](CC(=O)c1cccc2ccccc12)CC(C)(C)C	79904005	TZWJZIINRIZZGA-AWEZNQCLSA-N	268.400	5.485	0	40	CKAB	
Oc1cc(Cl)ccc1Oc1ccc(Cl)c(Cl)c1	34079902	IMNGAWPVLXMWNF-UHFFFAOYSA-N	289.545	5.145	0	40	CKAB	
Cl/C(=C\c1ccccc1)c1cccc2ccccc12	68563564	QSJMESKWWAZLQI-AQTBWJFISA-N	264.755	5.577	0	40	CKAB	
CCCCC1(C2CCC(CCC)CC2)CCCCC1	87493225	ZUMATORKAUYNLJ-UHFFFAOYSA-N	264.497	6.734	0	40	CKAB	
CCCCCCc1ccc(C(=O)[C@H](C)CCC)cc1	575357459	LRBZMJZLLLDQKQ-OAHLLOKOSA-N	260.421	5.428	0	40	CKAB	
CCC[C@@H](C)C(=O)c1cccc(-c2ccccc2)c1C	575358157	AUTJXOQFMCVYQR-CQSZACIVSA-N	266.384	5.281	0	40	CKAB	
CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc(OC)cc1	1666405	VKVVHAKNGMXJDU-WOJBJXKFSA-N	298.426	5.391	0	40	CKAB	
CSc1cc(CC(C)(C)C)c2ccc(Cl)cc2n1	5481409	XEFCXUXFVPBYAW-UHFFFAOYSA-N	279.836	5.199	0	40	CKAB	
c1csc(C(c2cccs2)c2cccs2)c1	34370363	HCYMSXYLEDFWOY-UHFFFAOYSA-N	262.424	5.051	0	40	CKAB	
C1=C2[C@H](CCC1)[C@H](c1ccccc1)O[C@H]1CCCC[C@H]21	102804187	LPIUFHIVFBMKNS-XWSJACJDSA-N	268.400	5.043	0	40	CKAB	
Cc1ccc2oc(-c3cc(Cl)cc(Cl)c3)nc2c1	226293991	OYOVFRJTNCSDBF-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
Brc1ccc(/C=C2/C=Cc3ccccc32)cc1	1702781	IKSNXMHAGMXMCA-KAMYIIQDSA-N	283.168	5.017	0	40	CKAB	
CCC[C@@H](Sc1ccccc1)c1ccccc1NC(C)=O	2041539	STZWZYQKWDYTEP-GOSISDBHSA-N	299.439	5.279	0	40	CKAB	
CCC1CCC(c2ccc(-c3ccc(C)cc3O)nc2)CC1	3065674	ZRXXOIQHSBOPNN-UHFFFAOYSA-N	295.426	5.446	0	40	CKAB	
CCCCCC[C@H]1C[C@H]1C(=O)Nc1ccc2ccccc2c1	3150920	NOTUFCPMDVMFPW-PKOBYXMFSA-N	295.426	5.385	0	40	CKAB	
CC(C)(C)c1cccc(Oc2ccc(N)cc2Cl)c1	14630064	PZFALNXRZMUOFH-UHFFFAOYSA-N	275.779	5.012	0	40	CKAB	
Cc1cc(C)c2nc(-c3ccc(C)c(Cl)c3)sc2c1	73635601	CUMGBCHANGQHIP-UHFFFAOYSA-N	287.815	5.542	0	40	CKAB	
O=C(CCC1CCCC1)c1ccc(Cl)cc1Cl	104015688	DOLCQBXHJMWXIQ-UHFFFAOYSA-N	271.187	5.147	0	40	CKAB	
CC[C@@H](C(=O)c1cc(C)ccc1Cl)c1ccccc1	382636082	CTVVYNMDOJKXLP-CQSZACIVSA-N	272.775	5.025	0	40	CKAB	
O=C1CCCc2c1cc(C1CCCC1)c1ccccc21	1704036	POBJDJDNKHPTKM-UHFFFAOYSA-N	264.368	5.016	0	40	CKAB	
CC(C)(C)C1CCC(C(=O)Nc2ccc(Cl)cc2)CC1	6152971	QNNKFWYWVSQXFU-UHFFFAOYSA-N	293.838	5.131	0	40	CKAB	
CC(C)c1ccc(CNc2ccccc2C(C)C)cc1	20559285	GUXQBHVGHASDKZ-UHFFFAOYSA-N	267.416	5.546	0	40	CKAB	
Cc1c(Cl)cccc1NC(=O)c1cccc2ccccc12	361763	HYZVSWAMMFFXNR-UHFFFAOYSA-N	295.769	5.054	0	40	CKAB	
CCC[C@H]1C=C(c2ccccc2)N=C(c2ccccc2)S1	1859134	VUGJNCSLINCGBV-KRWDZBQOSA-N	293.435	5.390	0	40	CKAB	
CCCCCCc1ccc(Nc2cccc(C)c2)cc1O	2278827	LAWVWAYKJGGLCC-UHFFFAOYSA-N	283.415	5.567	0	40	CKAB	
Cc1c(Cl)cccc1Nc1nc2ccccc2s1	3243416	RUSQDDGKOIXNLB-UHFFFAOYSA-N	274.776	5.002	0	40	CKAB	
Cc1cc([C@@H]2C[C@@H]3CC[C@H]2C3)c(O)c([C@@H]2C[C@H]3CC[C@@H]2C3)c1	18144039	AXOHAQBXUBUNOQ-GQLSEVEHSA-N	296.454	5.508	0	40	CKAB	
CCCC[C@H]1CC[C@H](c2ccc(C(C)=O)cc2)CC1	245204932	JSSOGWPPKQYPSP-JCNLHEQBSA-N	258.405	5.353	0	40	CKAB	
C[C@H](O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1	1477245	YENHVXLFASKCGY-HNNXBMFYSA-N	274.363	5.074	0	40	CKAB	
C[C@@H](CC[C@H](C(=O)O)[C@@H](C)CC(C)(C)C)CC(C)(C)C	1730650	QBTIHZIVENIGSW-KKUMJFAQSA-N	284.484	5.612	0	40	CKAB	
CCCC/C=C/C(=C(F)F)c1ccc(OC)cc1	26897492	MCYCANKEQCKEBD-VOTSOKGWSA-N	252.304	5.049	0	40	CKAB	
Cc1ccc(NCc2ccc(-c3ccc(Cl)cc3)o2)cc1	106951744	UPFBCASRIKWFAM-UHFFFAOYSA-N	297.785	5.521	0	40	CKAB	
Cc1cc(C(C)(C)C)c(O)cc1[C@H](C)c1ccccc1	1085202	WCZIPJVRYOJVOG-CQSZACIVSA-N	268.400	5.150	0	40	CKAB	
CCCCCCOc1ccc(-c2ccc(C(=O)O)cc2)cc1	2566763	IWWNTISKHOYKAN-UHFFFAOYSA-N	298.382	5.011	0	40	CKAB	biogenic
Cc1ccc(CCC(=O)c2ccc(Cl)cc2Cl)cc1	43212069	HUVVJBRERDSNOE-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
Cc1ccc(CSc2ccc3ccccc3c2)cc1	71234736	ATSVKJBUKKEVFM-UHFFFAOYSA-N	264.393	5.441	0	40	CKAB	
Brc1ccc2c(c1)Sc1ccccc1S2	144965210	QFQJCTUAPQREMT-UHFFFAOYSA-N	295.226	5.065	0	40	CKAB	
CO[C@@](C)(c1ccccc1)c1ccc(-c2ccccc2)cc1	1670092	LYVIVARUYGEBNN-NRFANRHFSA-N	288.390	5.264	0	40	CKAB	
Cc1cc(C)c2[nH]c(-c3ccccc3)c(-c3ccccc3)c2c1	2025695	TYPFYAGTGRDXDR-UHFFFAOYSA-N	297.401	6.119	0	40	CKAB	
CC(C)(C)[C@@H]1COC(c2ccccc2)(c2ccccc2)C1	2044216	TYXDDGUALVVMGC-SFHVURJKSA-N	280.411	5.013	0	40	CKAB	
Cc1ccc(Nc2c(-c3ccccc3)nc3ccccn23)cc1	3911592	UJVGPRGXXHCCCR-UHFFFAOYSA-N	299.377	5.053	0	40	CKAB	
CC/C=C/C/C=C/C/C=C\C/C=C\CCCCC(=O)O	13551728	JIWBIWFOSCKQMA-VPQFRPKNSA-N	276.420	5.437	0	40	CKAB	
c1ccc2c(-c3nc4ccccc4s3)cccc2c1	16545092	OJAHVYRKXZEVCR-UHFFFAOYSA-N	261.349	5.117	0	40	CKAB	
C1=C[C@@H]2c3ccccc3-c3ccc4c(c32)[C@@H]1c1ccccc1-4	68568456	CKEWCUMDHCOPHW-IZAXUBKRSA-N	278.354	5.481	0	40	CKAB	
Fc1cc(SCc2ccc(Cl)cc2)ccc1Cl	95733464	FMPNRCDSMYDSMC-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
C[C@H](CC(=O)c1ccc(F)cc1Cl)CC(C)(C)C	575360968	WNXACTCQKRCJJL-SNVBAGLBSA-N	270.775	5.124	0	40	CKAB	
c1ccc([C@@H]2C[C@H](c3ccccc3)c3ccccc3O2)cc1	1023927	USXBLIHNVAJTSN-CTNGQTDRSA-N	286.374	5.342	0	40	CKAB	
c1ccc(C2=C(c3ccccc3)c3ccccc3C2)cc1	1641179	PANZFQYXPMCHFD-UHFFFAOYSA-N	268.359	5.202	0	40	CKAB	
CCCCC[C@@H](CCC)COC(=O)c1ccc(C)cc1	5550996	GSTGXKPXKVRCRJ-MRXNPFEDSA-N	276.420	5.148	0	40	CKAB	
Fc1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)cc1	5689703	YKPHJWRXAFLDMB-UHFFFAOYSA-N	299.348	5.708	0	40	CKAB	
Cc1cccc(NC(=S)Nc2c(C)cccc2C(C)C)c1	13812429	ULOFVJLPHHTHLI-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
CC[C@@H](C(=O)c1cccc2ccccc12)c1ccccc1	79903993	BDRUSYNFFMOYFY-QGZVFWFLSA-N	274.363	5.216	0	40	CKAB	
Fc1ccc(-c2cc3cc(Br)ccc3o2)cc1	216944722	GWCROCQOBXPTGA-UHFFFAOYSA-N	291.119	5.001	0	40	CKAB	
CCC[C@@H](OCC)n1c2ccccc2c2ccccc21	2111939	AFYLKJCOOPNFOS-GOSISDBHSA-N	267.372	5.130	0	40	CKAB	biogenic
CCCC[C@H](CC)CNCc1cccc2ccccc12	4699181	ZNOTUGHOUBDTIT-INIZCTEOSA-N	269.432	5.146	0	40	CKAB	
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=CCC[C@]4(C)[C@H]3CC[C@]12C	4744025	YXRFQWKNFFQPAQ-LEKSSAKUSA-N	298.470	5.321	0	40	CKAB	
COC1(c2ccccc2)[C@H]2CCCC[C@@H]2[C@@H]2CCCC[C@H]21	5707465	SUFGJKYKGHLXFF-SYBFEITBSA-N	284.443	5.155	0	40	CKAB	
c1ccc(SCc2cccc3ccccc23)cc1	34086245	QSISGDJTBJYWPZ-UHFFFAOYSA-N	250.366	5.132	0	40	CKAB	
CC[C@@H](C(=O)c1cccc(Cl)c1C)c1ccccc1	575357981	UMMRZAUYRUKRMD-CQSZACIVSA-N	272.775	5.025	0	40	CKAB	
Cc1ccc(Nc2cc(C)nc3cc(Cl)ccc23)cc1	120833	LIPZWSWXSGILFD-UHFFFAOYSA-N	282.774	5.249	0	40	CKAB	
Cc1sc(C)c(C2=CCCCC2)c1Br	480846	QWFDYWZVPWYOBC-UHFFFAOYSA-N	271.223	5.085	0	40	CKAB	
CC[C@@]1(C)CC[C@@](C)(CC)c2cc(C)c(C(C)=O)cc21	4683217	OSIQMCAYBXUNBS-MOPGFXCFSA-N	272.432	5.327	0	40	CKAB	
CC[C@]1(O)CC[C@@H]2[C@@H]3CC=C4CCCC[C@@H]4[C@@H]3CC[C@@]21C	11677688	VGXLQFPZGUQVQW-GTYQWKCWSA-N	288.475	5.090	0	40	CKAB	biogenic
CC(C)(C)Oc1ccc(C(=O)CCC2CCCC2)cc1	575357543	KNLGZHPLAGULNX-UHFFFAOYSA-N	274.404	5.017	0	40	CKAB	
COc1cccc2ccc(/C=C/c3cccc(Cl)c3)nc12	4362114	AOCBGPAPXZLOAI-CSKARUKUSA-N	295.769	5.067	0	40	CKAB	
CCCOc1cccc(CNc2cc(Cl)ccc2C)c1	32146012	RZXQJERGRHLONL-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
Cc1ccc(/C=C/c2ccc3cc(C)ccc3n2)cc1	32639083	ARTPCXYEMVEICJ-CSKARUKUSA-N	259.352	5.022	0	40	CKAB	
C1C[C@H]2C[C@@H]([C@H]3C[C@H]4CC[C@H]5CC[C@H]3[C@H]54)[C@H]3CC[C@H]1[C@@H]23	71785682	CQRFEJAMJYVOIJ-ZXZGSGMFSA-N	270.460	5.131	0	40	CKAB	
CC(C)c1ccc(-c2nc3c(ccc4ccccc43)o2)cc1	73639758	PJRHEGYRYABATP-UHFFFAOYSA-N	287.362	5.771	0	40	CKAB	
C[C@H](CC(=O)c1cc(F)c(Cl)c(F)c1)CC(C)(C)C	575357715	NHBNOKDTGFESPK-SECBINFHSA-N	288.765	5.263	0	40	CKAB	
Cc1c(C(=O)CC(C)(C)C)cccc1-c1ccccc1	575358525	OZXLADGWSVAJRF-UHFFFAOYSA-N	266.384	5.281	0	40	CKAB	
CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc(F)cc1	362926	RIBNUMVIDCNVID-UHFFFAOYSA-N	299.389	5.325	0	40	CKAB	
CC(=O)[C@@H](C)Cc1cc2c(cc1C)C(C)(C)CCC2(C)C	1868465	GMAHFLPYKPDEGF-ZDUSSCGKSA-N	286.459	5.112	0	40	CKAB	
CCCC/C=C\CCCCCCCCC(=O)OC	5260793	JEDIPLFNJDRCFD-SREVYHEPSA-N	254.414	5.027	0	40	CKAB	
Cc1ccc2c(C)cc(NCc3ccc(Cl)cc3)nc2c1	6600091	ATWMYFLVZJOFIA-UHFFFAOYSA-N	296.801	5.117	0	40	CKAB	
COc1cc(C)c(/C=C/c2c(C)cc(OC)cc2C)c(C)c1	17111761	SENXKEVIFZZVJV-BQYQJAHWSA-N	296.410	5.108	0	40	CKAB	
Fc1ccc(-c2cc3cc(Cl)ccc3o2)c(Cl)c1	216944188	AEIOUGFZWBDNAS-UHFFFAOYSA-N	281.113	5.546	0	40	CKAB	
Cc1ccc(C)c(-c2nc3cc(-c4ccccc4)ccc3o2)c1	73639674	RQTIEZAXPSOYKI-UHFFFAOYSA-N	299.373	5.779	0	40	CKAB	
CC(C)(c1ccccc1)c1ccc(Nc2ccccc2)cc1	96180968	NWCCPBWXLZTMCX-UHFFFAOYSA-N	287.406	5.756	0	40	CKAB	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)C[C@]3(C)C[C@]12C[C@@H]3O	104831836	TWSHPGJIAXZUET-QKHQRUOFSA-N	290.491	5.170	0	40	CKAB	
CC[C@H](C)c1ccccc1NC(=O)c1cccc(Cl)c1	569025	JBNIFBFANHYSEX-LBPRGKRZSA-N	287.790	5.106	0	40	CKAB	
COC(=O)[C@@H](CCC1CCCCC1)CC1CCCCC1	1734333	XQKFXOAYWLGPPQ-KRWDZBQOSA-N	280.452	5.107	0	40	CKAB	
CCc1cccc(C)c1NC[C@H](C)Oc1c(C)cccc1C	19738072	ZXRBNDZVOBOUII-KRWDZBQOSA-N	297.442	5.054	0	40	CKAB	
Cc1ccc(NCc2ccc(OCCC(C)C)cc2)cc1C	19738484	KCHHLFUFSBBFPU-UHFFFAOYSA-N	297.442	5.340	0	40	CKAB	
Fc1cc(F)cc(SCc2ccc(F)cc2Cl)c1	95733630	QIFAQFJLRPNKCG-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
Clc1cccc(-c2nc3cccc4cccc([nH]2)c43)c1	169970838	IYXXKUGSAHZTRA-UHFFFAOYSA-N	278.742	5.037	0	40	CKAB	
C/C(=N\Nc1ccc(Cl)cc1)c1ccc2ccccc2c1	4928434	YMDLXGJWQAQHKE-DEDYPNTBSA-N	294.785	5.329	0	40	CKAB	
CCCc1ccc(C(=O)[C@H](CC)c2ccccc2)cc1	37357022	QMQCZHHBUNNFCF-GOSISDBHSA-N	266.384	5.016	0	40	CKAB	
FC(F)=C(c1ccccc1)c1cccc2ccccc12	66055346	COTATZPKFQGRBH-UHFFFAOYSA-N	266.290	5.496	0	40	CKAB	
Cc1cc(C)c2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2c1	70462754	DPDCQYVQKRDUDY-UHFFFAOYSA-N	298.389	5.514	0	40	CKAB	
O[C@H](c1ccc(-c2ccccc2)cc1)c1cccc(Cl)c1	109783170	VFLJPNYZNGNZPG-LJQANCHMSA-N	294.781	5.089	0	40	CKAB	
CCCCCCc1ccc(Nc2ccccc2)cc1O	4728661	UKPJRUDTGLUSTI-UHFFFAOYSA-N	269.388	5.259	0	40	CKAB	
CC[C@]1(C)CC[C@@H]2[C@@H]1CC[C@H]1c3ccc(O)cc3CC[C@H]21	4758241	ZWTRYGCMFXKIRO-VYJAJWGXSA-N	284.443	5.275	0	40	CKAB	
CCCCC[C@@H](CCCC[C@@H](CC)CCCC)C(N)=O	5297932	DUIJYJPOAHLAPZ-IRXDYDNUSA-N	283.500	5.445	0	40	CKAB	
CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)O	33838851	VZCCETWTMQHEPK-YHTMAJSVSA-N	278.436	5.661	0	40	CKAB	biogenic
C(=C\C=C\c1ccccc1)\C=C\C=C\c1ccccc1	139525915	ZENGMMQJMCPHTK-JTVPLNSYSA-N	258.364	5.526	0	40	CKAB	
C[C@H](CC(=O)c1cccc(C(C)(C)C)c1)CC(C)(C)C	575357869	YEMAGLZAJWKJAY-CQSZACIVSA-N	274.448	5.629	0	40	CKAB	
CC(C)(C)C(=O)c1ccc2sc3ccccc3c2c1	2561500	ZXNLKIQZJIZDDZ-UHFFFAOYSA-N	268.381	5.283	0	40	CKAB	
CCCCCc1ccc(-c2ccc([C@@H](C)O)cc2)cc1	34266280	OFGWKMWRSBMRDT-OAHLLOKOSA-N	268.400	5.140	0	40	CKAB	
Clc1ccc2nc(-c3cccc4ccccc34)sc2c1	73639176	VQPMRCMUFZKAFT-UHFFFAOYSA-N	295.794	5.770	0	40	CKAB	
CCCCC[C@H](C)CCC[C@@H](C)CCCC(C)C	95887534	LBWPYRZGHYVSEL-ROUUACIJSA-N	254.502	6.836	0	40	CKAB	biogenic
O=C1[C@H]2CCCCCCCCC[C@@H]1Cc1ccccc1C2	2165607	KGRNTKRZZDVWRU-KDURUIRLSA-N	284.443	5.111	0	40	CKAB	
CCN(CC)c1ccc(N(C)c2ccc(Cl)cc2)s1	5585464	HXQYUTORAYSQNF-UHFFFAOYSA-N	294.851	5.016	0	40	CKAB	
Clc1ccc2oc(-c3ccc(Cl)c(Cl)c3)cc2c1	216944247	KLJLFWUBPVHXNQ-UHFFFAOYSA-N	297.568	6.060	0	40	CKAB	
Clc1ccc2c(c1)Sc1ccc(Cl)cc1S2	1730232	LFWSKTFESQXHEU-UHFFFAOYSA-N	285.220	5.609	0	40	CKAB	
Clc1ccc(CSC2CCCCC2)cc1Cl	16384752	SFGGTINMEKRXRV-UHFFFAOYSA-N	275.244	5.559	0	40	CKAB	
CC(C)c1cccc(-c2ccc(Br)cc2)c1	95728124	OERASXRMXMCMQX-UHFFFAOYSA-N	275.189	5.240	0	40	CKAB	
C[C@@H](CC(=O)c1ccc2ccccc2c1)CC(C)(C)C	165267640	AHWSAUSCDLJNSZ-AWEZNQCLSA-N	268.400	5.485	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cc(Cl)cc(F)c1Cl	575360504	IKTWDWGIYJBMCB-VIFPVBQESA-N	291.193	5.532	0	40	CKAB	
Clc1ccc(SCc2cccc3cccnc23)cc1	3181547	BPAAOYKBUHIWGP-UHFFFAOYSA-N	285.799	5.181	0	40	CKAB	
CCCCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1	7261706	NPBFFFLSXBFHDD-UHFFFAOYSA-N	298.213	5.143	0	40	CKAB	
Cc1ccc2ccccc2c1C(=O)c1ccccc1Cl	160811736	ATTYBHHJYIUXGU-UHFFFAOYSA-N	280.754	5.033	0	40	CKAB	
CC(C)C(Sc1ccccc1)Sc1ccccc1	2145200	VOMJLHMJSYOQQG-UHFFFAOYSA-N	274.454	5.553	0	40	CKAB	
CC1=CC(C)(C)N(Cc2ccccc2)c2cc(C)c(C)cc21	2255618	BWTCDOGBVYJBMK-UHFFFAOYSA-N	291.438	5.506	0	40	CKAB	
Fc1ccc2nc(-c3ccc4ccccc4c3)sc2c1	45919997	XCTRVRWXWUSRNG-UHFFFAOYSA-N	279.339	5.256	0	40	CKAB	
Cc1ccc(-c2ccccc2)c(F)c1-c1ccccc1	98174921	YWSLRPCHGGEZQT-UHFFFAOYSA-N	262.327	5.468	0	40	CKAB	
CCC[C@H]1CC[C@H](c2ccc(-c3ccc(F)cc3)cc2)CC1	100003392	DYBQDZYHNOGWIK-CALCHBBNSA-N	296.429	6.567	0	40	CKAB	
CCCc1ccc(OCCOc2ccc(CCC)cc2)cc1	3151252	XQJXPUGSKGIZSL-UHFFFAOYSA-N	298.426	5.049	0	40	CKAB	
Cc1cc(C)cc(Nc2nc(-c3cccc(F)c3)cs2)c1	3880197	ZVOYKVQQGUWBPI-UHFFFAOYSA-N	298.386	5.310	0	40	CKAB	
Cc1ccc2nc(SCc3ccc(C(C)C)cc3)[nH]c2c1	5818420	MCIPAWHCPCQGOQ-UHFFFAOYSA-N	296.439	5.287	0	40	CKAB	
Cc1c(C)c(C)c(C(=O)CCc2ccccc2)c(C)c1C	36940146	YDUCCYGMVZNXEO-UHFFFAOYSA-N	280.411	5.044	0	40	CKAB	
Cc1ccc2oc(Cc3c(Cl)cccc3Cl)nc2c1	228950964	IEBACTICGKSIPF-UHFFFAOYSA-N	292.165	5.034	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(Oc2ccccc2)cc1	314175177	VXLTXBXFDDCBJE-INIZCTEOSA-N	296.410	5.878	0	40	CKAB	
CCCCCCc1ccc(C(=O)[C@@H](C)CCC)cc1	575357458	LRBZMJZLLLDQKQ-HNNXBMFYSA-N	260.421	5.428	0	40	CKAB	
CCCC[C@@H](CC)CNCc1ccc(Cl)cc1Cl	4688990	LTKJJYIRFYNXDE-GFCCVEGCSA-N	288.262	5.299	0	40	CKAB	
CCOc1ccccc1/C=C/c1nc2cc(Cl)ccc2o1	8321205	LJIDNHDXJQXKCV-JXMROGBWSA-N	299.757	5.050	0	40	CKAB	
Cc1cc(F)cc(C(=O)c2ccc(-c3ccccc3)cc2)c1	95916980	GYRNZQOFSURPOD-UHFFFAOYSA-N	290.337	5.032	0	40	CKAB	
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO	5758654	AJAKLDUGVSKVDG-VAMGGRTRSA-N	298.555	6.444	0	40	CKAB	
Cc1ccc(-c2csc(Nc3cc(C)ccc3C)n2)cc1	3326571	LNMGVXRDFNOIHE-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
CC[C@@H](C)c1ccc(Oc2c(N)cccc2Cl)cc1	14629287	CAISFXOOUVJHER-LLVKDONJSA-N	275.779	5.228	0	40	CKAB	
CSc1ccccc1C(=O)C[C@@H](C)CC(C)(C)C	575358774	QJRRLWIAZGFKIM-GFCCVEGCSA-N	264.434	5.054	0	40	CKAB	
CCCCCCNCc1ccc(-c2cccc(Cl)c2)o1	7261060	HOWYMGNPVLDAET-UHFFFAOYSA-N	291.822	5.270	0	40	CKAB	
O=C(c1ccc(Cl)cc1C(F)(F)F)C1CCCCC1	575360765	HZOKTIGLTQIUAG-UHFFFAOYSA-N	290.712	5.122	0	40	CKAB	
CC1=Nc2cc3ccccc3cc2N=C(C(C)C)C1	5416660	HBCFFTZKCJJFFS-UHFFFAOYSA-N	250.345	5.064	0	40	CKAB	
CCCCCc1ccc(C(=O)c2ccc(Cl)cc2)cc1	43210210	OZIYFESSQUKNLW-UHFFFAOYSA-N	286.802	5.304	0	40	CKAB	
Cc1c(C)c(CC(C)(C)C)c(C)c(CC(C)(C)C)c1C	1722242	NSSMYFQUYITACG-UHFFFAOYSA-N	274.492	6.097	0	40	CKAB	
CCCCC/C=C\C[C@@H]1O[C@@H]1CCCCCCCC(=O)O	8860475	FBUKMFOXMZRGRB-SQGUUQMOSA-N	296.451	5.096	0	40	CKAB	endogenous,in-man
Cc1cccc(-c2cc3cc(C)ccc3nc2Cl)c1	162780	TWMRQGFTLKJUPO-UHFFFAOYSA-N	267.759	5.172	0	40	CKAB	
C/C=C/c1ccc2oc(-c3ccc(O)c(OC)c3)c(C)c2c1	3649911	HMGCTPMQYVGXSC-SNAWJCMRSA-N	294.350	5.156	0	40	CKAB	biogenic,in-vitro
CCOc1ccc(OC/C=C(\C)CC/C=C(/C)CC)cc1	5217974	XQQGUOIJEULDMD-QAFWHEPOSA-N	288.431	5.547	0	40	CKAB	
CCC(C)(C)c1ccc(Oc2ccc(C)cc2N)cc1	14629637	ZYHJPCQRWGHKMG-UHFFFAOYSA-N	269.388	5.057	0	40	CKAB	
Cc1ccc2nc(-c3cc(Cl)ccc3Cl)oc2c1	73639938	WFUKVTIQAZJMST-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
Clc1ccc(-c2nc3c(Cl)cccc3[nH]2)c(Cl)c1	20156722	WMJWBEVAYQZBRX-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
Cc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1Cl	43210101	IQWPXORNOHKPAO-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
COc1ccc2[nH]c(-c3ccccc3)c(-c3ccccc3)c2c1	4887444	BEKMTIOUFPBUQI-UHFFFAOYSA-N	299.373	5.511	0	40	CKAB	
Oc1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1	6473401	XZKQFRMGADGIOL-UHFFFAOYSA-N	295.725	5.007	0	40	CKAB	
Cc1ccc(N)c(Oc2ccc(Cl)c3ccccc23)c1	14629805	BGCHOIBEUUFJLF-UHFFFAOYSA-N	283.758	5.176	0	40	CKAB	
CCCCCC/C(C)=C(\C)c1cc(OC)cc(OC)c1	16955411	PCLWQQJCWYWZFY-CCEZHUSRSA-N	276.420	5.468	0	40	CKAB	
CC[C@@H](C(=O)c1csc2ccccc12)c1ccccc1	37363328	CQMGQNMEIITIRV-CQSZACIVSA-N	280.392	5.278	0	40	CKAB	
CCC[C@H](c1cccc(O)c1)[C@H](CCC)c1cccc(O)c1	5572813	OKFPCSHCYFRDHK-WOJBJXKFSA-N	298.426	5.565	0	40	CKAB	
Cc1c2c(nc3c1oc1ccccc13)CCc1ccccc1-2	6329052	IZAMWBBIDYGLQD-UHFFFAOYSA-N	285.346	5.055	0	40	CKAB	
Fc1cc(F)cc(CSc2ccc(F)c(Cl)c2)c1	95733310	XNFHQEMOQQCEHR-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CC1=CC(C)(C)Nc2ccc(C3CCCCC3)cc21	142700919	XFSJEGJAHLTZSV-UHFFFAOYSA-N	255.405	5.342	0	40	CKAB	
CC(C)(C)c1cc(C(C)(C)C)c(C(=O)O)c(C(C)(C)C)c1	4533187	CAVNOUJHOZKWHP-UHFFFAOYSA-N	290.447	5.277	0	40	CKAB	
Cc1ccc(Nc2cc(C)c3ccccc3n2)cc1Cl	194746	KOJXVDYSTVJKOP-UHFFFAOYSA-N	282.774	5.249	0	40	CKAB	
CC(C)(C)c1ccc(CSc2nc3ccccc3o2)cc1	3184359	WWFDBJRASXUIGG-UHFFFAOYSA-N	297.423	5.418	0	40	CKAB	
CCCCC/C=C/C/C=C/CCCCCCCCO	5510446	JXNPEDYJTDQORS-AVQMFFATSA-N	266.469	5.792	0	40	CKAB	
CC(C)c1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1	20156646	PPUXZFAUIYQQFP-UHFFFAOYSA-N	270.763	5.007	0	40	CKAB	
Cc1ccc(-c2csc(Nc3ccccc3F)n2)c(C)c1	67321678	LWEURBSKSWYJRN-UHFFFAOYSA-N	298.386	5.310	0	40	CKAB	
Cc1ccc(-c2csc(/C=C/c3ccccc3C)n2)cc1	6438707	MSWZFJAXFPNDFR-VAWYXSNFSA-N	291.419	5.597	0	40	CKAB	
Cc1ccc(NC(=S)Nc2cccc(C(C)C)c2)cc1C	16243484	NCSGAELHPGVPCW-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
CC[C@@H](C(=O)c1cccc(C(C)(C)C)c1)c1ccccc1	575357504	HQBVRSBIOXSPHL-GOSISDBHSA-N	280.411	5.361	0	40	CKAB	
c1ccc(-c2nc(-c3ccc4ccccc4c3)cs2)cc1	5234209	IWQFEDAECCKMKK-UHFFFAOYSA-N	287.387	5.630	0	40	CKAB	
CC(C)Cc1nc2ccccc2n1CCC1CCCCC1	6306548	AIXBTYMSWUQFCQ-UHFFFAOYSA-N	284.447	5.205	0	40	CKAB	
c1ccc(CCNc2ccc(Oc3ccccc3)cc2)cc1	8436003	GUDHZZAXTMGZNF-UHFFFAOYSA-N	289.378	5.134	0	40	CKAB	
Cc1oc2c(c(C)cc3oc(=S)c4c(c32)CCCC4)c1C	11865534	ZCCMHAPDPPBECJ-UHFFFAOYSA-N	298.407	5.713	0	40	CKAB	
O=C(Nc1ccc(Cl)cc1)OC1CCCCCCC1	16428483	OLVGHIRXIXKBTK-UHFFFAOYSA-N	281.783	5.001	0	40	CKAB	
CCCCNCc1ccc(-c2cccc(Cl)c2Cl)o1	20158532	WTYVHHBVAUPBGK-UHFFFAOYSA-N	298.213	5.143	0	40	CKAB	
CC(=O)c1ccccc1[C@@H](C)c1ccc2ccccc2c1	65734072	BPCKOFVJQVQKKO-AWEZNQCLSA-N	274.363	5.194	0	40	CKAB	in-vitro
Cc1ccc2oc(-c3ccc4c(c3)-c3ccccc3C4)nc2c1	216773367	AEQKAFZGFBDWOQ-UHFFFAOYSA-N	297.357	5.374	0	40	CKAB	
Cc1ccc(Cl)c(C(=O)C[C@@H](C)CC(C)(C)C)c1	382637633	HVBJQXVDDPLLOO-GFCCVEGCSA-N	266.812	5.294	0	40	CKAB	
CC1(C)C2=C(c3ccccc31)C(C)(C)[C@H]1C=CC=C[C@H]21	888088135	QANHFYGQQUQGTC-ZFWWWQNUSA-N	262.396	5.130	0	40	CKAB	
CC(C)[C@@H](CCNc1ccc(Cl)cc1)c1ccco1	490865	QBXCNOXHYPIXCC-OAHLLOKOSA-N	277.795	5.175	0	40	CKAB	
Clc1ccccc1Cc1cccc2ccccc12	1715819	COLGRTVWSWFJTR-UHFFFAOYSA-N	252.744	5.084	0	40	CKAB	
C[C@@H](c1ccccc1)n1c(CC(C)(C)C)nc2ccccc21	5545649	LJIGQJVJLGLWPJ-HNNXBMFYSA-N	292.426	5.234	0	40	CKAB	
Clc1ccc(CSc2ccccc2)c(Cl)c1	5737915	HEQQQNWYYHDVGJ-UHFFFAOYSA-N	269.196	5.286	0	40	CKAB	
Cc1cccc(NC(=S)Nc2ccc(C(C)(C)C)cc2)c1	7777133	GCHHKNLBERVWCE-UHFFFAOYSA-N	298.455	5.101	0	40	CKAB	
C=C(c1ccccc1)N1c2ccccc2Oc2ccccc21	1238841	PCGJOCNHYJABKR-UHFFFAOYSA-N	285.346	5.601	0	40	CKAB	
Clc1ccccc1/C=C\c1ccc2ccccc2n1	4522317	XJNACXPBUBLQAH-LUAWRHEFSA-N	265.743	5.059	0	40	CKAB	
CC(C)c1ccc(CSc2nc3ccccc3s2)cc1	6307460	PEFOCUIMSPVEQA-UHFFFAOYSA-N	299.464	5.712	0	40	CKAB	
CC(C)(C)CC(C)(C)NCc1ccc(-c2ccccc2)cc1	6857396	JYALHBLUDIHAEO-UHFFFAOYSA-N	295.470	5.658	0	40	CKAB	
CCCC[C@@](CC)(CC(=N)C(C)(C)C)c1ccccc1	31669920	YZHYIVHVOFCJGW-IBGZPJMESA-N	273.464	5.981	0	40	CKAB	
Cc1sc(-c2cccs2)nc1-c1ccc(F)c(F)c1	6543248	DMTCMXUEZBPEHF-UHFFFAOYSA-N	293.363	5.125	0	40	CKAB	
CCCC[C@@H](CC)Cc1ccc(Br)s1	98181476	APAWTVKKPNTQRV-SNVBAGLBSA-N	275.255	5.270	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(Cl)cc1C	575357975	SAVBYVXMQKPPBR-UHFFFAOYSA-N	252.785	5.048	0	40	CKAB	
CSc1cccc(C(=O)C[C@H](C)CC(C)(C)C)c1	575358534	CMLIBIZOXAOGPY-LBPRGKRZSA-N	264.434	5.054	0	40	CKAB	
c1ccc(C[C@H]2C3=C(CCCC3)Oc3ccccc32)cc1	975680	KCVPEINVOZGJIS-GOSISDBHSA-N	276.379	5.233	0	40	CKAB	
Clc1ccc(/C=C/CNC2CCCCCCC2)cc1	7541288	OSHVBUJFJKMJSV-VOTSOKGWSA-N	277.839	5.056	0	40	CKAB	
Clc1ccccc1CNc1ccc2ccccc2c1	35141319	UZUMTTADRZESFI-UHFFFAOYSA-N	267.759	5.105	0	40	CKAB	
c1ccc2c(c1)[nH]c1c2ccc2c3ccccc3oc21	88284469	DZINJFQFEBORIC-UHFFFAOYSA-N	257.292	5.221	0	40	CKAB	
C[C@]12CCC[C@@H]1C1=C(CC2)[C@]2(C)CCC(=O)C[C@H]2CC1	3844092	QMFWDGUJJCDOQG-ZQNRLITLSA-N	272.432	5.053	0	40	CKAB	biogenic
O=C(O)CCCCCCCCCCCC[C@H]1C=CCC1	3978630	XMVQWNRDPAAMJB-KRWDZBQOSA-N	280.452	5.718	0	40	CKAB	biogenic,in-vitro
C1=C2[C@@H]3CCCC[C@H]3OC3(CCCCC3)[C@H]2CCC1	4027036	IMFLUMXQDKOHDN-YESZJQIVSA-N	260.421	5.005	0	40	CKAB	biogenic
CC(C)c1ccc(NCc2ccc(Cl)cc2Cl)cc1	21009677	AANSAYIJRBHYLH-UHFFFAOYSA-N	294.225	5.729	0	40	CKAB	
C(=C/c1ccc(CCc2ccccc2)cc1)\c1ccccc1	72283911	VKIHNQGTZXZCPE-ACCUITESSA-N	284.402	5.642	0	40	CKAB	
CCCCCCC(=O)OCc1ccc(-c2ccccc2)cc1	1722763	UEWJYZPHXXIAPC-UHFFFAOYSA-N	296.410	5.367	0	40	CKAB	
CC1=Nc2cc3ccccc3cc2N=C(c2ccccc2)C1	4480142	HQEWGPFFSDZRAU-UHFFFAOYSA-N	284.362	5.457	0	40	CKAB	
CCCC(CCC)C1(C2CCCCC2)CCC(=O)CC1	39953683	ZSSYHPOIFZEUCK-UHFFFAOYSA-N	278.480	5.913	0	40	CKAB	
Cc1ccc(-c2csc(Nc3ccc(F)cc3)n2)c(C)c1	67321680	HNQCHPUYUCDXBR-UHFFFAOYSA-N	298.386	5.310	0	40	CKAB	
CCc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1	73639662	WZLAFWGTJJOPNC-UHFFFAOYSA-N	265.356	5.181	0	40	CKAB	
CCC[C@H](C)C(=O)c1sc2ccc(Cl)cc2c1C	575362260	QDJHWDMBIUYOIR-VIFPVBQESA-N	280.820	5.482	0	40	CKAB	
CSc1ccc2nc(Nc3ccccc3C)sc2c1	5087628	MWELKBTUGZUMPR-UHFFFAOYSA-N	286.425	5.070	0	40	CKAB	
Cc1ccc(N(c2ccccc2)c2ccccc2)c(C)c1	21989092	FZXQGDAHMJFMSX-UHFFFAOYSA-N	273.379	5.773	0	40	CKAB	
Fc1ccccc1-c1cc2cc(Br)ccc2o1	216944540	PWEPWIYHBDMCQV-UHFFFAOYSA-N	291.119	5.001	0	40	CKAB	
c1ccc([C@@H]2c3ccccc3O[C@@]3(c4ccccc4)C[C@@H]23)cc1	1437040	JUFPLNWTZDOHHG-KSEOMHKRSA-N	298.385	5.126	0	40	CKAB	
ClC(Cc1ccccc1)(c1ccccc1)c1ccccc1	1672644	KTNNABQINCIPMP-UHFFFAOYSA-N	292.809	5.412	0	40	CKAB	
CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1N	39439419	WRBGLNGTYOVAJO-UHFFFAOYSA-N	269.388	5.308	0	40	CKAB	
CC1(C)C2=C(c3ccccc31)C(C)(C)[C@@H]1C=CC=C[C@H]21	888088132	QANHFYGQQUQGTC-DZGCQCFKSA-N	262.396	5.130	0	40	CKAB	
CC(C)P(CCCCP(C(C)C)C(C)C)C(C)C	2553983	HRZSNESBRSONNG-UHFFFAOYSA-N	290.412	6.364	0	40	CKAB	
Cc1sc(Nc2ccc(F)cc2)nc1-c1ccccc1	4866035	GAXOSCPLNMUYHQ-UHFFFAOYSA-N	284.359	5.001	0	40	CKAB	
CCCCN(CCCC)C(=O)Nc1cccc(Cl)c1C	17024170	BUKYPLDYWBEYRI-UHFFFAOYSA-N	296.842	5.083	0	40	CKAB	
FC(F)(F)Sc1ccc2noc(-c3ccccc3)c2c1	244995	QBYJFHMBXHHGFX-UHFFFAOYSA-N	295.285	5.107	0	40	CKAB	
COc1ccc(-c2ccc3c4ccccc4cc-3o2)cc1	340626	KDQWMBXHQRGXPL-UHFFFAOYSA-N	274.319	5.213	0	40	CKAB	
CC(C)=CCC/C(C)=C\CC/C(C)=C/CC[C@@H](C)O	4025627	OGVFFFGVTCQEQX-CLIQJIPUSA-N	264.453	5.567	0	40	CKAB	biogenic
CCCCC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	116952268	JPABTPNXCBHZNS-UHFFFAOYSA-N	298.226	5.097	0	40	CKAB	
CC[C@@H](C(=O)c1c(C)c(C)c(C)c(C)c1C)c1ccccc1	314504486	RDDLUAMPLAGSKD-LJQANCHMSA-N	294.438	5.605	0	40	CKAB	
Cc1ccc(-c2csc(/C=C/c3cccc(C)c3)n2)cc1	6300931	IUNKSTYKFZTCPR-DHZHZOJOSA-N	291.419	5.597	0	40	CKAB	
CC(C)[C@H]1CC[C@H]2[C@@H](CC[C@H]3[C@@H](C)CCC[C@@]32C)C1	95887617	HTNCYKZTYXSRHL-DYKIIFRCSA-N	262.481	5.911	0	40	CKAB	
Cc1cc(Cl)ccc1C(=O)c1cc(Cl)cc(Cl)c1	95916448	XJQZUSBLPLIWJM-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
CC(C)[C@@H]1CC[C@H](C)[C@@]2(C[C@@H]2c2ccc(Cl)cc2)C1=O	12538969	GZAFYXSXAKSBJX-BWUSGFMJSA-N	290.834	5.085	0	40	CKAB	
CC(C)c1ccc(Oc2ccc(N)c(C(F)(F)F)c2)cc1	14630409	VTJNETJUIRUBTQ-UHFFFAOYSA-N	295.304	5.203	0	40	CKAB	
c1ccc2c(C34CC5CC(CC(C5)C3)C4)cccc2c1	49949709	QYRNRBTUPRPWOW-UHFFFAOYSA-N	262.396	5.308	0	40	CKAB	
CCOc1ccc(C(c2ccc(OCC)cc2)C(C)C)cc1	1872013	VMMKCQFUDUUQLY-UHFFFAOYSA-N	298.426	5.272	0	40	CKAB	
O=C(c1cc(Cl)cc(Cl)c1Cl)C1CCCCC1	575361588	UHDWBMVOKYPXBX-UHFFFAOYSA-N	291.605	5.410	0	40	CKAB	
CCCCc1ccc(NC(=O)c2cc3ccccc3o2)cc1	1808106	HHBNJMAJVBKOJP-UHFFFAOYSA-N	293.366	5.028	0	40	CKAB	
CC1=NN(c2ccccc2)[C@H]2CCCCCCCCCC[C@@H]12	4184480	RUBRHRJZIMUAPN-PMACEKPBSA-N	298.474	5.782	0	40	CKAB	
CC(=O)c1cc2c(cc1C(C)C)C(C)(C)[C@H](C)CC2(C)C	4683431	CLNTYEUNAWFRLS-CYBMUJFWSA-N	286.459	5.608	0	40	CKAB	
C1=Cc2cc3ccccc3cc2CCc2ccccc21	68564971	NBJNIQHEACAPHA-UHFFFAOYSA-N	256.348	5.109	0	40	CKAB	
Cc1cc(C)c2oc(-c3ccc4ccccc4c3)nc2c1	73639208	FOKGHFILUYNGST-UHFFFAOYSA-N	273.335	5.265	0	40	CKAB	
Cc1ccc(CCSc2ccc(Cl)c(Cl)c2)cn1	33218	PPXRWUYGZGTKCQ-UHFFFAOYSA-N	298.238	5.032	0	40	CKAB	
CC/C=C/C/C=C\C/C=C/CCCCCCCC(=O)OC	5760322	DVWSXZIHSUZZKJ-BQOJMOTRSA-N	292.463	5.749	0	40	CKAB	
CC[C@@H](CNc1cccc2ccccc12)Oc1ccccc1	19738185	LEWQXBHVZIDSAQ-KRWDZBQOSA-N	291.394	5.109	0	40	CKAB	
Cc1ccc2c(c1C)CC[C@H]1[C@H]2CC[C@H]2CCCC[C@]12C	68562573	AIBYDQVULQUSCX-SEVLPDGMSA-N	282.471	5.940	0	40	CKAB	
Cc1cc(C)c2nc(-c3ccc(C(C)(C)C)cc3)[nH]c2c1	70462753	YBNTYXQNMUHYGP-UHFFFAOYSA-N	278.399	5.144	0	40	CKAB	
C1C[C@H]2C/C(=C3/C[C@H]4CC[C@H]5CC[C@H]3[C@H]54)[C@H]3CC[C@H]1[C@H]23	71785686	AOWHLZZVICSVMV-RSNKXWQISA-N	268.444	5.195	0	40	CKAB	
Cc1ccc2[nH]c(C(c3ccccc3)c3ccccc3)nc2c1	226236474	IAUJRBJTEIEKGY-UHFFFAOYSA-N	298.389	5.052	0	40	CKAB	
Clc1cccc(CSc2cccc3cccnc23)c1	6949179	APKQRTSFCOJQDI-UHFFFAOYSA-N	285.799	5.181	0	40	CKAB	
CC[C@H](C)c1ccc(NC(=S)Nc2ccccc2)cc1	13786345	VIBPTUWDLBCGFC-ZDUSSCGKSA-N	284.428	5.009	0	40	CKAB	
CCCCC/C(=C\c1ccccc1)C1O[C@@H](C)C[C@@H](C)O1	4692692	RQSCLGLOAFQEQN-SJTBTWDDSA-N	288.431	5.190	0	40	CKAB	
Cc1cc(-c2ccccc2)c2cc3c(C)c(C)[nH]c3cc2n1	6076088	IRXAHNUNGOHJJK-UHFFFAOYSA-N	286.378	5.308	0	40	CKAB	biogenic
CC(C)[C@@H](CCNc1nccs1)c1ccc(Cl)cc1	6758787	SRQLIGZPTVHXEZ-CQSZACIVSA-N	294.851	5.038	0	40	CKAB	
CCCCCc1ccc(-c2ccc(CCCCC)cn2)cc1	8625489	XVKWNVOVYZOGGB-UHFFFAOYSA-N	295.470	6.214	0	40	CKAB	
CC(C)c1ccccc1NCc1ccc(Cl)cc1Cl	19988832	HGKRAKULVIVPBF-UHFFFAOYSA-N	294.225	5.729	0	40	CKAB	
C[C@@H](CCN(CC[C@H](C)CC(C)(C)C)N=O)CC(C)(C)C	65748221	JAXCREYHJGJFGI-HOTGVXAUSA-N	298.515	5.895	0	40	CKAB	in-vitro
Clc1cccc2c(-c3nc4ccccc4s3)cccc12	73639171	NJNNWLUPXLGMIH-UHFFFAOYSA-N	295.794	5.770	0	40	CKAB	
Fc1cc(SCc2ccccc2Cl)ccc1Cl	95733414	DDBQSRPWGKVXNM-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@@H](O)[C@@]3(C)CC[C@]21C3	100742142	BLLVZMLLNFFOKV-MWTXUKJESA-N	290.491	5.170	0	40	CKAB	biogenic
CCc1ccccc1NCc1c(OC)ccc2ccccc12	314295561	SRDBSQVAKGRXNV-UHFFFAOYSA-N	291.394	5.023	0	40	CKAB	
CCCC[C@@H](CC)CC[C@H](C)OC(=O)C(CC)CC	1570940	VEGMYPBDNNIYGI-LSDHHAIUSA-N	270.457	5.351	0	40	CKAB	
Cc1ccc([C@H]2Cc3ccccc3-c3ccccc32)cc1	2077500	HZWXGKUXUNVJKX-OAQYLSRUSA-N	270.375	5.350	0	40	CKAB	
C[C@H](NCc1ccc([C@H]2C[C@@H]2C)o1)c1cc2ccccc2o1	28309502	JYUFZTSULHYLKP-XEZPLFJOSA-N	295.382	5.000	0	40	CKAB	
O[C@@H](c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1	32264224	NUUZDNDLESRXKN-LJQANCHMSA-N	294.781	5.089	0	40	CKAB	
CCCCCc1ccc(C(=O)c2cccc(Cl)c2)cc1	43210209	FCBLCKNXAVCPMA-UHFFFAOYSA-N	286.802	5.304	0	40	CKAB	
CCCC[C@H](CC)Cc1ccc(-c2cccs2)s1	98181479	KSSNHGRGVFLHGW-ZDUSSCGKSA-N	278.486	6.236	0	40	CKAB	
C1=C2[C@@H]3CCCC[C@@H]3O[C@H](c3ccccc3)[C@@H]2CCC1	4023132	LPIUFHIVFBMKNS-ZSYWTGECSA-N	268.400	5.043	0	40	CKAB	biogenic
O=C(NC1CCCCCCCCCCC1)c1ccccc1	5601427	VLWXOPKCHIGLQP-UHFFFAOYSA-N	287.447	5.090	0	40	CKAB	
CCCCC/C(=C/c1ccccc1)C1O[C@@H](C)C[C@@H](C)O1	17861075	RQSCLGLOAFQEQN-OBGDBBNJSA-N	288.431	5.190	0	40	CKAB	
Cc1ccc(NCc2ccc(Cl)cc2Cl)cc1C	19738412	QCMMVVRDKNPIKY-UHFFFAOYSA-N	280.198	5.222	0	40	CKAB	
Fc1ccc(CSc2ccc(F)c(F)c2)c(Cl)c1	95733568	VICQAWOJNQKAQX-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CCCCc1ccc(C(=O)[C@@H]2C[C@H]2c2ccccc2)cc1	2267960	MOUUZTMYQKAKPA-RBUKOAKNSA-N	278.395	5.016	0	40	CKAB	
CCCCCCSc1ccc(C(=O)C(F)(F)F)cc1	95731504	ILXVQPHEJSBAAZ-UHFFFAOYSA-N	290.350	5.104	0	40	CKAB	
Cc1ccc(Cl)cc1C(=O)c1cccc2ccccc12	95916584	IRINPZCYAZWLNG-UHFFFAOYSA-N	280.754	5.033	0	40	CKAB	
Cc1ccc(-c2nc(-c3ccccc3)c3ccccn23)s1	12549799	JDYOWEMCUOCPAH-UHFFFAOYSA-N	290.391	5.038	0	40	CKAB	
Cc1ccc(C(C)C)c(Oc2c(N)cccc2Cl)c1	14629274	CKRIVJRHZKZFAU-UHFFFAOYSA-N	275.779	5.146	0	40	CKAB	
FC(F)(F)c1ccc(SCc2ccccc2)s1	1772715216	ZBJSQNLXLUBGCG-UHFFFAOYSA-N	274.332	5.059	0	40	CKAB	
C/C(=C/CO)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	33833297	BOTWFXYSPFMFNR-ITKMZDMZSA-N	296.539	6.364	0	40	CKAB	
Cc1ccc(Cl)cc1C(=O)c1cc(Cl)cc(Cl)c1	95916563	DASNHSMYJUUISA-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
CC1(C)C[C@@H]2CC[C@@]1(C)C1=CC3=C([C@H]12)[C@@H]1CC[C@]3(C)C1(C)C	102454402	DXWCJODTFXPUQI-FFFKHCKYSA-N	296.498	6.142	0	40	CKAB	
C[C@@H](CC(=O)c1ccc(F)cc1Cl)CC(C)(C)C	575360967	WNXACTCQKRCJJL-JTQLQIEISA-N	270.775	5.124	0	40	CKAB	
CCc1cc2c(cc1C(C)=O)C(C)(C)C[C@H](C)C2(C)C	1758720	LMPKSOXFUSKMGB-LBPRGKRZSA-N	272.432	5.047	0	40	CKAB	
CC(C)=CCC/C(C)=C/CC(C)(C)CNCc1ccco1	2106028	JJZWDYRSEKOOGL-GZTJUZNOSA-N	289.463	5.478	0	40	CKAB	biogenic
Cc1ccc(-c2nc(C)sc2-c2ccccc2)cc1	8318894	DCETUSDRQHWQAW-UHFFFAOYSA-N	265.381	5.094	0	40	CKAB	
C[C@@H](CC(=O)c1ccc(F)c2ccccc12)CC(C)(C)C	70372669	DWEMQJSONNAWLB-ZDUSSCGKSA-N	286.390	5.624	0	40	CKAB	
CCc1cc(C(=O)C[C@H](C)CC(C)(C)C)ccc1Cl	575359062	OYTMXPHYLHJZOL-LBPRGKRZSA-N	280.839	5.548	0	40	CKAB	
CC/C(C)=C/CC/C(C)=C/COc1ccc(C)cc1	17022313	OLSAXLQOVFNUKH-HLVCTGTRSA-N	258.405	5.457	0	40	CKAB	
Cc1cccc(-c2cc3cc(Br)ccc3o2)c1	216944569	JUYAJTXPAYSFJU-UHFFFAOYSA-N	287.156	5.171	0	40	CKAB	
O=C(c1ccccc1)c1ccc(Sc2ccccc2)cc1	1675859	QQBDOJUNCZSRGA-UHFFFAOYSA-N	290.387	5.069	0	40	CKAB	
CCOc1cccc(CNc2ccc(Cl)cc2Cl)c1	32160055	FHBROFQGYKZYAV-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
Cc1cccc(C)c1C(=N)c1ccccc1Cc1ccccc1	104074700	GWBDTRYHZSKEFD-UHFFFAOYSA-N	299.417	5.310	0	40	CKAB	
Cc1ccc([C@H]2CC(=O)C[C@H](c3ccc(C)cc3)S2)cc1	237901	NMQIKCBARJZWSJ-RTBURBONSA-N	296.435	5.182	0	40	CKAB	
CC(C)CCCCCOC(=O)Nc1cccc2ccccc12	1678506	ONKQETGXTRLVKJ-UHFFFAOYSA-N	299.414	5.605	0	40	CKAB	
CCc1c(Br)c(CC)c(CC)c(CC)c1CC	1727339	YUUOGCFOIYJESB-UHFFFAOYSA-N	297.280	5.261	0	40	CKAB	
C[C@H](N[C@H](C)c1ccccc1)c1ccc(C(F)(F)F)cc1	19878810	TXMCNXNWCGURNE-OLZOCXBDSA-N	293.332	5.117	0	40	CKAB	
Clc1ccc2[nH]c(-c3c(Cl)cccc3Cl)nc2c1	84436536	RZZMUTLUSWYNPD-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
Cc1cc(Nc2ccc(C)c(Cl)c2)c2cccc(C)c2n1	112317	XANGVTMWWSQMBG-UHFFFAOYSA-N	296.801	5.557	0	40	CKAB	
CC1(C)C[C@H](c2nc(-c3ccccc3)cs2)CCS1	495220	YIQSRJVISFAIOK-CYBMUJFWSA-N	289.469	5.199	0	40	CKAB	
CC[C@@H](c1ccccc1)[C@@H](CC)c1ccc(O)cc1	1608983	DCPFFPJQACSWPX-ROUUACIJSA-N	254.373	5.080	0	40	CKAB	in-vitro
CC[C@@H](C)c1ccc(O)c([C@H](C)c2ccccc2)c1	1627619	QJNBIFRUSFIANU-ZIAGYGMSSA-N	254.373	5.058	0	40	CKAB	
Cc1ccccc1NC(c1ccccc1)c1ccccc1	1681670	XZYYWACWWVQRQQ-UHFFFAOYSA-N	273.379	5.197	0	40	CKAB	
CSc1ccc2nc(Nc3cccc(C)c3)sc2c1	5087623	ZFKDGVLQQYHGIP-UHFFFAOYSA-N	286.425	5.070	0	40	CKAB	
CC[C@@H](C)c1ccc(NC(=S)Nc2ccccc2)cc1	13786341	VIBPTUWDLBCGFC-CYBMUJFWSA-N	284.428	5.009	0	40	CKAB	
Cc1cc(Cl)c2[nH]c(-c3ccc(C)c(Cl)c3)nc2c1	225683679	CHULVCDBNHAINL-UHFFFAOYSA-N	291.181	5.154	0	40	CKAB	
CC(C)[C@H]1CC[C@@H](C)c2c(-c3ccc(Cl)cc3)n[nH]c21	387878	WLSAUEVETPUDTR-BXUZGUMPSA-N	288.822	5.367	0	40	CKAB	
CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(OC)cc1	1566832	ITRDPYNINWIWLM-OALUTQOASA-N	284.399	5.088	0	40	CKAB	biogenic
O=C1CCCCCCC/C=C/CCCCCCC1	13415610	ZKVZSBSZTMPBQR-OWOJBTEDSA-N	250.426	5.587	0	40	CKAB	endogenous,in-man
Clc1ccc(Cc2nc3c(Cl)cccc3s2)cc1	45920908	ULVSDDFSLPXCMO-UHFFFAOYSA-N	294.206	5.194	0	40	CKAB	
CC[C@H]1CC[C@H](c2ccc(Br)cc2)CC1	100003514	UZNPLXSOLSAKGB-TXEJJXNPSA-N	267.210	5.133	0	40	CKAB	
CC[C@H](C(=O)c1c(Cl)cccc1Cl)c1ccccc1	575360281	BEGLPSMAZZTAIS-LBPRGKRZSA-N	293.193	5.370	0	40	CKAB	
Cc1c(Br)sc2sc3ccccc3c12	339197	VBJWFLRTFVWRDK-UHFFFAOYSA-N	283.215	5.187	0	40	CKAB	
COc1cc(-c2cccs2)sc1-c1cccs1	1632396	YBJPZZBYEHNCSU-UHFFFAOYSA-N	278.423	5.214	0	40	CKAB	biogenic
CCCCCn1c(/C=C/c2ccccc2)nc2ccccc21	4032337	ZFWZSYTWNOBFET-CCEZHUSRSA-N	290.410	5.397	0	40	CKAB	
CC[C@H](C)c1ccc(Oc2c(N)cccc2Cl)cc1	14629289	CAISFXOOUVJHER-NSHDSACASA-N	275.779	5.228	0	40	CKAB	
CCOc1ccc(OC/C=C(/C)CC/C=C(\C)CC)cc1	17022283	XQQGUOIJEULDMD-IUQOYPNNSA-N	288.431	5.547	0	40	CKAB	
CC(C)c1ccc2oc(-c3ccc(F)c(Cl)c3)nc2c1	57351582	AAZPTTUMASNCPA-UHFFFAOYSA-N	289.737	5.411	0	40	CKAB	
Fc1cc(SCc2c(F)cccc2F)ccc1Cl	95733420	ARMBOKTVSUKPMP-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
C[C@@H]1CC[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1	118931158	ZOCYLDVQMLRLSR-GSDNACIXSA-N	290.491	5.026	0	40	CKAB	
Cc1ccc([C@@H](O)c2ccc(-c3ccccc3)cc2)cc1C	226291305	NLXQUTDYCXLETG-NRFANRHFSA-N	288.390	5.052	0	40	CKAB	
Cc1cc(C(=O)C[C@H](C)CC(C)(C)C)cc(C)c1Cl	575357344	AFOYPJXWOFOQTB-NSHDSACASA-N	280.839	5.602	0	40	CKAB	
CCCC(CCC)C(=O)c1cc(Cl)ccc1C	575357961	OLOMUGWGSLYPES-UHFFFAOYSA-N	252.785	5.048	0	40	CKAB	
c1ccc([C@H]2c3ccccc3C[C@H]2c2ccccc2)cc1	1692699	VYSINWOCMRTCLM-SFTDATJTSA-N	270.375	5.158	0	40	CKAB	
Clc1ccccc1-c1c(Cl)cccc1Cl	2007794	MVXIJRBBCDLNLX-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	in-vitro
c1ccc([C@@H]2c3ccccc3O[C@]3(c4ccccc4)C[C@H]23)cc1	4525448	JUFPLNWTZDOHHG-FCEUIQTBSA-N	298.385	5.126	0	40	CKAB	
C[C@@H]1CC[C@H]2[C@@H](C1)c1sc(=S)[nH]c1SC2(C)C	4744465	LCSMFNSLUAOMEL-HLTSFMKQSA-N	285.503	5.210	0	40	CKAB	
CC/C(C)=C\CC/C(C)=C\COc1ccc(C)cc1	5217980	OLSAXLQOVFNUKH-PEQRHACFSA-N	258.405	5.457	0	40	CKAB	
Clc1ccc(OCc2ccc(Cl)cc2Cl)cc1	7605086	BZWNPQAKRNACDV-UHFFFAOYSA-N	287.573	5.226	0	40	CKAB	
Cc1ccc(C(c2ccccc2)c2ccccc2)c(C)c1	90377334	YLGXLHDFBULXJH-UHFFFAOYSA-N	272.391	5.484	0	40	CKAB	
Cc1cccc2nc(-c3ccc(Cl)cc3Cl)oc12	73639958	KIOSEMHHMZGUHH-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
Cc1cccc(NCc2ccc(-c3ccc(Cl)cc3)o2)c1	226240033	CTYIQELCZSIMOF-UHFFFAOYSA-N	297.785	5.521	0	40	CKAB	
Cc1cc(Cl)ccc1C(=O)C[C@H](C)CC(C)(C)C	575357955	NPDIYNPJAAZRFE-NSHDSACASA-N	266.812	5.294	0	40	CKAB	
S=c1ssc2c1S[C@H](c1cccs1)S2	5582461	UERYHIBROCDNBZ-ZETCQYMHSA-N	292.522	5.497	0	40	CKAB	
Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)c(C)c1	73639693	SPLWUBADGSGTKE-UHFFFAOYSA-N	265.356	5.235	0	40	CKAB	
Cc1c(C(=O)C2CCCC2)sc2ccc(Cl)cc12	575362366	WTPOBWQDSRZAGA-UHFFFAOYSA-N	278.804	5.236	0	40	CKAB	
CC[C@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc(O)cc1	1566834	ITRDPYNINWIWLM-RBUKOAKNSA-N	284.399	5.088	0	40	CKAB	biogenic
CC(C)C[C@@H](C)[C@H](C)CC(C)(C)c1ccc(O)cc1	16575071	YCVMGVWHMUYRMQ-HUUCEWRRSA-N	262.437	5.378	0	40	CKAB	
CC(C)(C)c1ccc(-c2ccc(Br)cc2)o1	39319928	IQTQZPPDLQYNQM-UHFFFAOYSA-N	279.177	5.007	0	40	CKAB	
O=C(c1ccc(OCc2ccccc2)cc1)C1CCCCC1	82726732	ZCIKBUOUBJXBOT-UHFFFAOYSA-N	294.394	5.029	0	40	CKAB	
CCO[C@H](CC)c1ccc(Br)c2ccccc12	85391232	AQMGCDLOSYNVLX-OAHLLOKOSA-N	293.204	5.090	0	40	CKAB	
C[C@H]1CC[C@H]2[C@H](O1)c1ccc(C(C)(C)C)cc1OC2(C)C	257291329	QGMORBUAKGOXPW-YLQAJVPDSA-N	288.431	5.011	0	40	CKAB	
O=C(CCC1CCCC1)c1ccc(Oc2ccccc2)cc1	314342328	KJFDKBNOZKSLDI-UHFFFAOYSA-N	294.394	5.632	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(SCC)cc1	575357751	VBOPJPPHHIOCMS-ZDUSSCGKSA-N	264.434	5.198	0	40	CKAB	
CCCCc1ccc(NC(=O)[C@@H](CC)c2ccccc2)cc1	2790473	IBABLVPKTCGXLF-IBGZPJMESA-N	295.426	5.162	0	40	CKAB	
CCCN[C@@H](CCC)c1ccc(Oc2ccccc2)cc1	35578213	OIZFNPQLKZOSKS-IBGZPJMESA-N	283.415	5.320	0	40	CKAB	
CC(C)Sc1ncc(-c2ccccc2)n1-c1ccccc1	44085300	XLQMIZYEGCEPCP-UHFFFAOYSA-N	294.423	5.040	0	40	CKAB	
C[Si](C)([C@H]1C=Cc2ccccc21)[C@H]1C=Cc2ccccc21	169743366	DXYTUIWIDDBVLU-PMACEKPBSA-N	288.466	5.394	0	40	CKAB	
c1ccc(CSc2ccc3ccsc3c2)cc1	1772715077	SHKUSSMHANDKKE-UHFFFAOYSA-N	256.395	5.194	0	40	CKAB	
C[C@@H]1CC2(CCCCC2)Nc2c1ccc1ccccc21	972977	BEOQWCWHYQJLGO-CQSZACIVSA-N	265.400	5.462	0	40	CKAB	
CC(=O)c1c(Cl)nc2ccc(C)cc2c1-c1ccccc1	32616801	JJWJKQTVEPJZQZ-UHFFFAOYSA-N	295.769	5.066	0	40	CKAB	
Cc1cc(Oc2ccccc2)ncc1SC(C)(C)C	72223168	WGWONYHRCQTSDU-UHFFFAOYSA-N	273.401	5.073	0	40	CKAB	
Cc1cc(C)c(C(=O)c2cc(Cl)cc(Cl)c2)cc1C	95917375	DUGGRMCBRSAHLN-UHFFFAOYSA-N	293.193	5.150	0	40	CKAB	
CCNc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1	226282401	ZPDSSQDEFYOMLY-UHFFFAOYSA-N	280.371	5.050	0	40	CKAB	
CCc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	1577057	JBLPFPMLHWDSFR-UHFFFAOYSA-N	278.393	5.516	0	40	CKAB	
Cc1cccc(C(=O)N(C2CCCCC2)C2CCCCC2)c1	3196520	YXPMPPOIMVVDFJ-UHFFFAOYSA-N	299.458	5.103	0	40	CKAB	
Cc1ccc(C2=C3CCC[C@H]3N=Nc3cc(C)ccc32)cc1	4666809	WTQCOAQCKURKQD-GOSISDBHSA-N	288.394	5.755	0	40	CKAB	
C/C(=C/CO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	13521362	BOTWFXYSPFMFNR-QYLFUYDXSA-N	296.539	6.364	0	40	CKAB	biogenic,in-vitro
CC[C@H](C)c1ccc(Nc2cc(C)nc3ccccc23)cc1	40400799	FQBDNFVCNOOUSO-AWEZNQCLSA-N	290.410	5.800	0	40	CKAB	
O=C(c1ccccc1-c1ccccc1)C1CCCCC1	98178256	FVBVSLZEYWMBGV-UHFFFAOYSA-N	264.368	5.117	0	40	CKAB	
C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257345955	NTDNQJMXFXTZLE-QWFUGVESSA-N	258.449	5.585	0	40	CKAB	
FC(F)c1ccc(-c2cccc(Br)c2)s1	575629298	OXJHJILQAHEWTK-UHFFFAOYSA-N	289.144	5.115	0	40	CKAB	
c1ccc2c(CNCc3cccc4ccccc34)cccc2c1	3846306	GKMOEOCCICICGF-UHFFFAOYSA-N	297.401	5.283	0	40	CKAB	biogenic
Nc1cccc(Cl)c1Oc1ccc(-c2ccccc2)cc1	14629279	BBSINBVQECNRGD-UHFFFAOYSA-N	295.769	5.382	0	40	CKAB	
CC(C)Cc1ccc(C(=O)CCC2CCCC2)cc1	36941273	IFYZANSYVDCVJX-UHFFFAOYSA-N	258.405	5.038	0	40	CKAB	
CCCc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1	37357129	SOOSSKMXBRANIK-UHFFFAOYSA-N	280.411	5.168	0	40	CKAB	
c1ccc([C@@H]2C[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1	104247518	GUWDVBGTMKIQDY-FSSWDIPSSA-N	299.417	5.246	0	40	CKAB	
c1ccc(SC2=C(Sc3ccccc3)CC2)cc1	1574917	UJZBTGXCKCXUDW-UHFFFAOYSA-N	270.422	5.576	0	40	CKAB	
CCCCCc1cc(Cl)c(O)c(CCCCC)c1	1661500	BWQHHRCIGWWOIS-UHFFFAOYSA-N	268.828	5.511	0	40	CKAB	
CCc1cccc(C)c1NC[C@@H](C)Oc1c(C)cccc1C	19738071	ZXRBNDZVOBOUII-QGZVFWFLSA-N	297.442	5.054	0	40	CKAB	
Cc1ccc2oc(Cc3ccc(Cl)c(Cl)c3)nc2c1	228953255	QHSLCUCEYQTUEM-UHFFFAOYSA-N	292.165	5.034	0	40	CKAB	
Cc1ccc(-c2ccc3c4ccccc4cc-3o2)cc1	982030	HFLYEJHKVFZBRV-UHFFFAOYSA-N	258.320	5.513	0	40	CKAB	
CC(C)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1	73638745	URHHNLIGEXNOHW-UHFFFAOYSA-N	285.774	5.195	0	40	CKAB	
CC[C@H](C(=O)c1ccc2ccccc2c1)c1ccccc1	165263867	VBDRSUUQSMQQSP-IBGZPJMESA-N	274.363	5.216	0	40	CKAB	
C[C@H](CC(=O)c1ccc(Cl)cc1F)CC(C)(C)C	229342469	FEWAZMAXHUFCDE-SNVBAGLBSA-N	270.775	5.124	0	40	CKAB	
COc1ccc(C2C3=C(CCCC3)OC3=C2CCCC3)cc1	2273466	WOZHTABFWWSTCS-UHFFFAOYSA-N	296.410	5.465	0	40	CKAB	biogenic
Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C	7847501	YRFDBZPMGNNBLX-UHFFFAOYSA-N	267.759	5.172	0	40	CKAB	
c1ccc2c(c1)CC[C@@H]2CC[C@@H]1CCc2ccccc21	60316266	JYNCBOFXFFNMAL-HDICACEKSA-N	262.396	5.227	0	40	CKAB	
ClC12c3ccccc3C(c3ccccc31)c1ccccc12	104091192	ZTEWLSXIOIOWMZ-UHFFFAOYSA-N	288.777	5.024	0	40	CKAB	
O=C(CCC1CCCC1)c1ccc(Cl)c(Cl)c1	36961756	LLLVFFSZCMPDHC-UHFFFAOYSA-N	271.187	5.147	0	40	CKAB	
Cn1c2c(c3cc(C4CCCCC4)ccc31)CCCCC2=O	1080353	JJEYNUVCDJNEEK-UHFFFAOYSA-N	295.426	5.135	0	40	CKAB	
CCCCC/C(=C/c1ccccc1)C1O[C@@H](C)C[C@H](C)O1	1583879	RQSCLGLOAFQEQN-GUSNDXIRSA-N	288.431	5.190	0	40	CKAB	
Cc1ccc(C2C(c3ccccc3)=C2c2ccccc2)cc1	8385046	SOUAGYHALVXEQT-UHFFFAOYSA-N	282.386	5.703	0	40	CKAB	
Cc1oc2c(C)c3oc(=S)c4c(c3cc2c1C)CCCC4	11865535	GNFLRVXGXOWQRN-UHFFFAOYSA-N	298.407	5.713	0	40	CKAB	
CC1(C)c2ccccc2-c2ccc(-c3ccc(N)cc3)cc21	166081002	CNXDEKQQYVBIQH-UHFFFAOYSA-N	285.390	5.242	0	40	CKAB	
CCCCCCc1ccc(C(=O)C2CCCCC2)cc1	575357657	VOGMXUMLENZBJH-UHFFFAOYSA-N	272.432	5.572	0	40	CKAB	
CCCC[C@H](CC)C(c1ccc(O)cc1)c1ccc(O)cc1	34154263	XXHIPRDUAVCXHW-HNNXBMFYSA-N	298.426	5.446	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(C)c(Cl)c1	231997285	FZQKWJLSCHPHRK-GFCCVEGCSA-N	252.785	5.048	0	40	CKAB	
C[C@H]1c2ccc3ccccc3c2C(=O)c2cccc(Cl)c21	4886831	NFSADZVYAHNTPD-NSHDSACASA-N	292.765	5.189	0	40	CKAB	
CC[C@@H](C)CCCCCCCCCCCCCCC(=O)O	14592563	PCGKIWPTIJPQHI-GOSISDBHSA-N	298.511	6.579	0	40	CKAB	endogenous,in-man
C[C@H](CC(=O)c1csc2ccccc12)CC(C)(C)C	36944875	ZOCZWCSBGSSFDW-GFCCVEGCSA-N	274.429	5.546	0	40	CKAB	
C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C	200000011	PCTDDCSKWAALFI-ZMESKFROSA-N	298.470	5.675	0	40	CKAB	
c1ccc([C@H]2Cc3ccccc3[C@@H]2c2ccccc2)cc1	1692698	VYSINWOCMRTCLM-RTWAWAEBSA-N	270.375	5.158	0	40	CKAB	
Clc1ccc(Cl)c(-c2nc3c(Cl)cccc3[nH]2)c1	20156691	YBZPEAOLMSMMFA-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
Cc1cc(C)c(-c2csc(Nc3ccccc3)n2)c(C)c1	192090	MTOMHAGSNZECTH-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
CCCC[C@H](C)C(=O)C[C@H](SCC)c1ccccc1	1570340	NXDXTCXOKJTATK-YOEHRIQHSA-N	278.461	5.266	0	40	CKAB	
Cc1cc(C)c(C(=O)C[C@H](C)CC(C)(C)C)c(C)c1	37354232	WSVKHAVTEFVRAY-ZDUSSCGKSA-N	260.421	5.257	0	40	CKAB	
O=C(CCC1CCCC1)c1ccc(-c2ccccc2)cc1	37354701	JVLYGFAYQXUAKQ-UHFFFAOYSA-N	278.395	5.507	0	40	CKAB	
CCCCc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1	37355096	MFWXNOOQHQHGPD-OAHLLOKOSA-N	274.448	5.674	0	40	CKAB	
CC(C)(C)c1cc(C(C)(C)C)c(NC=O)c(C(C)(C)C)c1	295619	KMOJLYKPQPTQRI-UHFFFAOYSA-N	289.463	5.147	0	40	CKAB	
Clc1cccc(-n2c3c(c4ccccc42)CCCC3)c1	325054	DZMPXAMUZAYXEB-UHFFFAOYSA-N	281.786	5.163	0	40	CKAB	
Cc1sc(C)c2c1C1(CCCCC1)OC21CCCCC1	480970	BWRSHPQNMRVQRA-UHFFFAOYSA-N	290.472	5.714	0	40	CKAB	
Cc1ccc(C(C)C)c(OC(=O)Nc2cccc(C)c2C)c1	1028094	FRLVGQARCQUYRE-UHFFFAOYSA-N	297.398	5.346	0	40	CKAB	
CC(C)(C)C1CCC([C@@H]2C[C@H](C(C)(C)C)CCC2=O)CC1	1599973	ASKGGFGCZXSUQZ-BACDZXNISA-N	292.507	5.870	0	40	CKAB	
Cc1cccc(NCc2ccc(-c3ccccc3)cc2)c1C	19737959	LWSNMAVGUPEQSX-UHFFFAOYSA-N	287.406	5.583	0	40	CKAB	
CCC[n+]1c(C)cc(-c2ccccc2)cc1-c1ccccc1	2557594	QURCPKUKCSJAQE-UHFFFAOYSA-N	288.414	5.027	0	40	CKAB	
CCCCC[C@@H]1CCc2nc(-c3ccc(F)cc3)ccc2C1	3065708	PRCFHRRXMZCKLZ-OAHLLOKOSA-N	297.417	5.573	0	40	CKAB	
CCc1cc2c(cc1C(C)=O)C(C)(C)C[C@@H](C)C2(C)C	4683429	LMPKSOXFUSKMGB-GFCCVEGCSA-N	272.432	5.047	0	40	CKAB	
C[C@@H]1CC[C@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1	118931159	ZOCYLDVQMLRLSR-DVEALZNXSA-N	290.491	5.026	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(Cl)c(C)c1	575357970	PYDOICVIYHDUSP-GFCCVEGCSA-N	252.785	5.048	0	40	CKAB	
Cc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1	104000	PRFWZDOKAUZCCA-UHFFFAOYSA-N	265.356	5.101	0	40	CKAB	
Clc1ccc(-c2c(Cl)ccc(Cl)c2Cl)cc1	2566927	FXRXQYZZALWWGA-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
CCCc1cc(=S)oc2cc3occ(C)c3cc12	13729160	VKKRHVJZXUXNQM-UHFFFAOYSA-N	258.342	5.169	0	40	CKAB	
Cc1cccc(C)c1-c1cccc(-c2c(C)cccc2C)c1	3121804	DWMLZMFZPKVXIV-UHFFFAOYSA-N	286.418	6.254	0	40	CKAB	
CCCCC/C=C/C/C=C/C/C=C/CCCCCO	33839903	WFYSUQMCIPGKKK-YHTMAJSVSA-N	264.453	5.568	0	40	CKAB	
Fc1ccc(CSc2cccc(Cl)c2)c(Cl)c1	95733518	SQJLONMUHZXGSB-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
C1=C[C@@H]2c3ccc4ccccc4c3[C@@H](c3ccccc3)[C@H]2C=C1	104133105	SRTVBNKEBZKVHE-ONTIZHBOSA-N	294.397	5.811	0	40	CKAB	
Cc1ccc(C)c(NC(=O)c2ccccc2SC(C)C)c1	8041232	DHTVUPCMOFNJIC-UHFFFAOYSA-N	299.439	5.056	0	40	CKAB	
C1=C2CCCCCCCCCCCC[C@]3(C1)C[C@@H]3C2	101037295	LQQCBNPBMLKFRJ-OALUTQOASA-N	260.465	6.408	0	40	CKAB	
O=C(c1ccccc1)C1C(c2ccccc2)=C1c1ccccc1	1000298	QNVCQITTYUSRNM-UHFFFAOYSA-N	296.369	5.110	0	40	CKAB	
Cc1c(C)c(CC(C)(C)C)c(C)c(C)c1CC(C)(C)C	1722247	YRQKLQDETHWVBC-UHFFFAOYSA-N	274.492	6.097	0	40	CKAB	
FC(F)(F)CCCCCCCCC(F)(F)F	59267885	AFTAFTCGLVYQHO-UHFFFAOYSA-N	250.226	5.232	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(F)c2ccccc12	70372617	KBWJXGJCCQWAKO-CYBMUJFWSA-N	272.363	5.378	0	40	CKAB	
COc1ccc2ccccc2c1CNc1ccc(C)cc1C	314330531	LKGVBLGUGOYVLL-UHFFFAOYSA-N	291.394	5.077	0	40	CKAB	
CCN(CC)CC[C@H](c1ccccc1)C1CCCCC1	4905203	AZSZYHAVBYZQLH-LJQANCHMSA-N	273.464	5.082	0	40	CKAB	
CC1=C(/C=C/C(C)=C\C=C/C(C)=C\CO)C(C)(C)CCC1	8637880	FPIPGXGPPPQFEQ-BZBPLYBGSA-N	286.459	5.510	0	40	CKAB	world
CCCCC[C@@H]1O[C@H]1CCCCCCCCCCC(=O)O	28770336	AHXFZOAYPPCFEB-IRXDYDNUSA-N	298.467	5.320	0	40	CKAB	
CC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O	30730667	FAFSAZIEJFMBBY-PDBXOOCHSA-N	264.409	5.270	0	40	CKAB	in-vitro
C1=C[C@H]2CC[C@@H](CC[C@H]3CC[C@H]4C=CC=C[C@H]34)[C@H]2C=C1	200787333	JCQDNGJTNUGCRV-ROMHJBHXSA-N	266.428	5.303	0	40	CKAB	
CC[C@]1(C)CC[C@@](C)(CC)c2cc(C(C)=O)c(C)cc21	1747598	OSIQMCAYBXUNBS-RTBURBONSA-N	272.432	5.327	0	40	CKAB	
CCCCC[C@H](CCCC)OC(=O)Nc1ccccc1	5783389	LLBQUPPXROQICJ-INIZCTEOSA-N	277.408	5.374	0	40	CKAB	
Cc1ccc(/C=C/c2nc3cc(Cl)ccc3o2)s1	6509406	FRKSBENXFGZUIM-FNORWQNLSA-N	275.760	5.022	0	40	CKAB	
CCCOc1cccc(CNc2ccc(C)c(Cl)c2)c1	32146020	PMGBQRFGGWFYEI-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
CC1(C)CCC(c2ccc(Br)cc2)CC1	382693807	WFPXSJAZRNKCNK-UHFFFAOYSA-N	267.210	5.133	0	40	CKAB	
CCOc1ccc2ccccc2c1CNc1ccccc1C	409110689	XTURNYDKAKACHF-UHFFFAOYSA-N	291.394	5.159	0	40	CKAB	
CCCCC/C(=C/C=C/c1ccc(Cl)cc1)CN(C)C	1563378	BLYNQUOBAKKRNB-SXSJWQJESA-N	291.866	5.422	0	40	CKAB	
CCC(C)(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1	2170149	CDQGZJGHIVUWQA-UHFFFAOYSA-N	298.426	5.047	0	40	CKAB	
c1ccc(-c2ccc(C3=Nc4ccccc4NCC3)cc2)cc1	6732184	JRUYMXUUBSYDJN-UHFFFAOYSA-N	298.389	5.290	0	40	CKAB	
Cc1cccc(C(C)C)c1NC(=O)c1ccc(Cl)s1	9455630	XMGZFCMGKIFLDM-UHFFFAOYSA-N	293.819	5.086	0	40	CKAB	
CCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1	13383008	YJYIDZLGVYOPGU-XNTDXEJSSA-N	288.431	5.286	0	40	CKAB	
Cc1cc2ccccc2n1Cc1c(Cl)cccc1Cl	26331321	HVUZTZBCXJZHSA-UHFFFAOYSA-N	290.193	5.305	0	40	CKAB	
Clc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1	984082	INDMTPBIQLWRLM-UHFFFAOYSA-N	289.165	5.285	0	40	CKAB	
C1=C(c2ccccc2)c2ccccc2[C@H]1c1ccccc1	1631232	PTZVKDFWFSDSMK-HXUWFJFHSA-N	268.359	5.264	0	40	CKAB	
C1CCC(C(C2CCCCC2)C2CCCCC2)CC1	1717356	SQDGPLNZHYWEOB-UHFFFAOYSA-N	262.481	6.344	0	40	CKAB	
Cc1cccc(CCCCCCCCCCCC(=O)O)c1	3191739	USJQPZBOUHUGTB-UHFFFAOYSA-N	290.447	5.523	0	40	CKAB	biogenic
CC/C=C/C/C=C\C/C=C\CCCCCCCC(=O)O	13508536	DTOSIQBPPRVQHS-NSAMXNATSA-N	278.436	5.661	0	40	CKAB	endogenous,in-man
c1ccc2c(-c3csc(-c4ccsc4)n3)c[nH]c2c1	16941605	JTRVRAWJEODUPS-UHFFFAOYSA-N	282.393	5.020	0	40	CKAB	
Cc1cccc(C(=O)c2ccc(-c3ccccc3)cc2)c1C	95916035	YJIJESRNZHZPHH-UHFFFAOYSA-N	286.374	5.201	0	40	CKAB	
Clc1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1	198683	PYNMVASVFWXKSK-UHFFFAOYSA-N	278.742	5.037	0	40	CKAB	
C[C@@H]1CCC[C@@H](CCN(C)CCC2CCCCC2)CC1	1562285	BUWZYKRKXQGJFH-IEBWSBKVSA-N	279.512	5.495	0	40	CKAB	
Clc1ccc(SCc2cccc3ccccc23)cc1	1667579	QAXBXZJETLWZED-UHFFFAOYSA-N	284.811	5.786	0	40	CKAB	
C(=C(C1CCCCC1)C1CCCCC1)[C@H]1CCCCN1	3598256	IVOHRXZUGYYJIZ-GOSISDBHSA-N	275.480	5.216	0	40	CKAB	in-man
CCCC1CCC(c2ccc(OCC)c(F)c2F)CC1	44137044	BOAHGIPRRKDVQY-UHFFFAOYSA-N	282.374	5.437	0	40	CKAB	
CC[C@@H](C(=O)c1ccc(Cl)cc1Cl)c1ccccc1	110174165	PPCKLMPIEARNSF-CYBMUJFWSA-N	293.193	5.370	0	40	CKAB	
CC(C)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1	267187	FBGYWUCFGDTKJU-FMIVXFBMSA-N	299.801	5.115	0	40	CKAB	
CCCCCCOC(=O)N1CCCC[C@H]1CCCCC	4901250	SDDVLIWLPJOVEE-MRXNPFEDSA-N	283.456	5.138	0	40	CKAB	
Cc1cccc(C(=N)c2ccccc2Cc2ccccc2)c1	17379647	AIXDPOQXAPGBFI-UHFFFAOYSA-N	285.390	5.002	0	40	CKAB	
Cc1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1Cl	95916570	AUEPOVWRIVFHDO-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
Cc1cc(C)c(C(=O)C[C@H](C)CC(C)(C)C)cc1C	166170667	YLUPIKVUWUMYJG-LBPRGKRZSA-N	260.421	5.257	0	40	CKAB	
CNc1ccc(C=C2c3ccccc3-c3ccccc32)cc1	1592749	GOTTXTLRASJWGV-UHFFFAOYSA-N	283.374	5.298	0	40	CKAB	
Cc1ccc(C)c(NCc2ccccc2OCCC(C)C)c1	19737786	AEQLACQFJUVJBC-UHFFFAOYSA-N	297.442	5.340	0	40	CKAB	
CC(C)O[C@@H](C)c1ccc(Br)c2ccccc12	85391222	XYPOQUGCLVSRQQ-NSHDSACASA-N	293.204	5.088	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc2cc(OC)ccc2c1	211855381	FYUTULJWOOGMNF-UHFFFAOYSA-N	284.399	5.248	0	40	CKAB	
Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1Cl	4699638	PBPHSBMOCLGYAW-UHFFFAOYSA-N	287.790	5.024	0	40	CKAB	
FC(F)Oc1ccccc1/C=C/c1ccc2ccccc2n1	6347051	YVRYLTGJWWOVDQ-ZRDIBKRKSA-N	297.304	5.007	0	40	CKAB	
C[C@H](NCc1ccc([C@@H]2C[C@@H]2C)o1)c1cc2ccccc2o1	28309510	JYUFZTSULHYLKP-HEHGZKQESA-N	295.382	5.000	0	40	CKAB	
Clc1ccc(-c2ccc(-c3nc4ccccc4[nH]3)o2)cc1	85345306	YEXULOXYUHGVCI-UHFFFAOYSA-N	294.741	5.143	0	40	CKAB	
C[C@H](CC(=O)c1cccc(C(F)(F)F)c1)CC(C)(C)C	165238083	GPCUXQKDTNCGNW-LLVKDONJSA-N	286.337	5.351	0	40	CKAB	
Cc1ccc(Nc2cc(C)nc3ccc(Cl)cc23)cc1	143864	ZECDFNRGUDLZBS-UHFFFAOYSA-N	282.774	5.249	0	40	CKAB	
O=C(c1ccc(-c2ccccc2)cc1)c1ccccc1Cl	399617	ZSENJSDVZBWPKH-UHFFFAOYSA-N	292.765	5.238	0	40	CKAB	
CC(C)c1ccccc1NC(=O)c1ccc(C(C)(C)C)cc1	994022	KUNDUABDLOQNMH-UHFFFAOYSA-N	295.426	5.360	0	40	CKAB	
Clc1ccc2nc3c(c(-c4ccccc4)c2c1)CCC3	1022268	SMYHNLDGMJSHFU-UHFFFAOYSA-N	279.770	5.044	0	40	CKAB	
Fc1ccc(/C=C/c2nccc3c2[nH]c2ccccc23)cc1	4000133	LHFFBPNRYGCADA-JXMROGBWSA-N	288.325	5.026	0	40	CKAB	biogenic
Clc1cc(Cl)cc(-c2nc3ccccc3s2)c1	4031945	BHDPHVYUAGNQFV-UHFFFAOYSA-N	280.179	5.270	0	40	CKAB	
CC=C(c1ccc(SC)cc1)c1ccc(SC)cc1	5055024	DOTZAORWUUFZMW-UHFFFAOYSA-N	286.465	5.582	0	40	CKAB	
Clc1ccc2nc(Cl)c(Cc3ccccc3)cc2c1	90493773	KOUBQILEHSJTPY-UHFFFAOYSA-N	288.177	5.132	0	40	CKAB	
CCCCCCSc1ccccc1C(=O)C(F)(F)F	95731515	LWTVODOHGWWYJI-UHFFFAOYSA-N	290.350	5.104	0	40	CKAB	
Clc1cc(Cl)c(Cl)c(-c2ccccc2)c1	2002631	GBUCDGDROYMOAN-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	
Cc1cccc(-c2noc(-c3cccc(C)c3)c2Cl)c1	13640838	BLMCBOBQSULMAA-UHFFFAOYSA-N	283.758	5.279	0	40	CKAB	
Clc1ccc(NCc2ccc3[nH]ccc3c2)cc1Cl	15424264	HQJURHKCIFZBQK-UHFFFAOYSA-N	291.181	5.087	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(F)c2ccccc12	211750112	JPANEHUTQBQDHJ-UHFFFAOYSA-N	272.363	5.378	0	40	CKAB	
Cc1nc(-c2ccc(Cl)cc2)c(-c2ccccc2)s1	143941	UQXYEWFVBXWNKD-UHFFFAOYSA-N	285.799	5.439	0	40	CKAB	
CCCCC/C(=C/C=C\c1ccc(Cl)cc1)CN(C)C	17064691	BLYNQUOBAKKRNB-QIIJVGPBSA-N	291.866	5.422	0	40	CKAB	
Cc1nc(N(C)c2ccccc2)ccc1SC(C)(C)C	72224397	ROYDKCOHDGNEHW-UHFFFAOYSA-N	286.444	5.049	0	40	CKAB	
Cc1ccc(Nc2cc(C)nc3ccc(C)cc23)c(C)c1	256318	PGSRJVMJIWBYFR-UHFFFAOYSA-N	276.383	5.212	0	40	CKAB	
Clc1ccc(-c2nc(-c3ccccc3)cs2)cc1	352025	LTCQRGMJXLCPEM-UHFFFAOYSA-N	271.772	5.131	0	40	CKAB	
ClC1=C(Cl)C(Cl)=C(Cl)C1=Cc1ccco1	1628207	UFNDBKHPWLFHEI-UHFFFAOYSA-N	281.953	5.055	0	40	CKAB	
COc1ccc2c(=S)c(-c3ccccc3)c(C)oc2c1	3268664	CZJDXVCMJAAWQI-UHFFFAOYSA-N	282.364	5.146	0	40	CKAB	
Cc1ccc(-c2nc3cc(C)cc(C)c3o2)c(Cl)c1	16285106	CYFFVPROXTUHJU-UHFFFAOYSA-N	271.747	5.073	0	40	CKAB	
c1ccc2cc(NCC3CCCCCC3)ccc2c1	89065263	QISCLOXNWPDBTB-UHFFFAOYSA-N	253.389	5.222	0	40	CKAB	
Cc1cc([C@@H]2C[C@H]3CC[C@@H]2C3)c(O)c([C@@H]2C[C@@H]3CC[C@@H]2C3)c1	100038813	AXOHAQBXUBUNOQ-SISKNIMQSA-N	296.454	5.508	0	40	CKAB	
CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(OC)cc1	1566835	ITRDPYNINWIWLM-RTBURBONSA-N	284.399	5.088	0	40	CKAB	biogenic
CCC[C@H]1O[C@@H](c2ccc(C(C)C)cc2)OC[C@@H]1CC	4429878	BKNVHKFSURYFHJ-QGTPRVQTSA-N	276.420	5.050	0	40	CKAB	
CC(C)(C)c1cc(C2=CCCCC2)c(C(C)(C)C)s1	2172974	JOLPBVLNBWVMJE-UHFFFAOYSA-N	276.489	6.301	0	40	CKAB	
CCCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1	100003602	MMWGNKDKZYGDKH-IYBDPMFKSA-N	260.421	5.549	0	40	CKAB	
CC[C@H](C)c1ccccc1NC(=O)c1ccc(C)cc1C	557895	OJKIYEJQMFXESO-AWEZNQCLSA-N	281.399	5.069	0	40	CKAB	
CCCCCC(=O)O[C@H]1CCCC[C@H]1C1CCCCC1	1614603	HEGUUMCBMBPZIS-IRXDYDNUSA-N	280.452	5.249	0	40	CKAB	
Fc1cc(Cl)cc(SCc2cccc(Cl)c2)c1	95733397	ZFXZQZHSZTUEJX-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
CCCC[C@@H](CC)Cc1ccc(Br)cc1	116355503	XLINASZRJNZCAK-GFCCVEGCSA-N	269.226	5.208	0	40	CKAB	
CC(C)c1ccc(NCC(C)(C)C)c(C(F)(F)F)c1	199556026	VURIQESBZINDGT-UHFFFAOYSA-N	273.342	5.287	0	40	CKAB	
Cc1[nH]c2ccc(C(C)(C)c3ccccc3)cc2c1C	1691951	ZEVGOAJQFUOFDB-UHFFFAOYSA-N	263.384	5.111	0	40	CKAB	
c1ccc2cc3c(cc2c1)Nc1cc2ccccc2cc1S3	1695814	YWQCUOPMWQPZTR-UHFFFAOYSA-N	299.398	6.201	0	40	CKAB	
CC(C)CC1S[C@@H](CC(C)C)N[C@H](CC(C)C)S1	66331979	RQGPQWUKHADVPF-KBPBESRZSA-N	289.554	5.173	0	40	CKAB	endogenous,in-man
Cc1nc(Nc2ccccc2)ccc1SC(C)(C)C	72224370	BPEXJFXBCVVPBE-UHFFFAOYSA-N	272.417	5.024	0	40	CKAB	
Cc1ccc(Sc2csc(-c3ccc(C)cc3)n2)cc1	3109750	VKXBGLXOAIYVBA-UHFFFAOYSA-N	297.448	5.578	0	40	CKAB	
CC(C)(C)NCc1ccc(-c2cccc(Cl)c2Cl)o1	20158535	KDWAPCCCRDYZCM-UHFFFAOYSA-N	298.213	5.142	0	40	CKAB	
Cc1ccc2oc(-c3ccc4c5c(cccc35)CC4)nc2c1	226295942	WAIFVELGCIACOH-UHFFFAOYSA-N	285.346	5.055	0	40	CKAB	
Cc1c(Cl)cccc1C(=O)C[C@H](C)CC(C)(C)C	575357959	OICMDMTYXWNDMO-NSHDSACASA-N	266.812	5.294	0	40	CKAB	
Cc1ccccc1Nc1nc(-c2ccccc2)c(C)s1	5740656	JQPDBOWZDQIEPE-UHFFFAOYSA-N	280.396	5.171	0	40	CKAB	
Cc1ccc(NC(=O)c2sc3ccccc3c2C)c(C)c1	7382233	QDSMOCCYBIDAQL-UHFFFAOYSA-N	295.407	5.079	0	40	CKAB	
Cc1cc(C)c2nc(-c3ccc(C)c(C)c3)sc2c1	85345558	ZJHNGMDRIXHHBQ-UHFFFAOYSA-N	267.397	5.197	0	40	CKAB	
CC[C@@H](C(=O)c1c(C)ccc2ccccc12)c1ccccc1	317255485	DWUZZWOQVQCTPD-GOSISDBHSA-N	288.390	5.525	0	40	CKAB	
Cc1cc(/C=C/c2ccccc2)nc(/C=C/c2ccccc2)c1	5552682	CUQFXWQYBXPBHG-QUMQEAAQSA-N	297.401	5.731	0	40	CKAB	
Cl/C(=C\c1ccccc1)c1ccc2c3c(cccc13)CC2	68563582	YGHHDQZGTTZENI-UYRXBGFRSA-N	290.793	5.675	0	40	CKAB	
Fc1ccc(SCc2ccc(Cl)c(F)c2)cc1F	95733581	OISPXFPNCGLLFJ-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
C[C@H]1CC[C@@](C)(C(=O)c2cccc3ccccc23)C1(C)C	3845909	OBHBXWWQIXWGFQ-XOBRGWDASA-N	280.411	5.485	0	40	CKAB	biogenic
C[C@@H]1C[C@@H](c2ccc(Cl)cc2)Sc2ccccc2N1	4622134	DBZQIUDMWHINEO-BZNIZROVSA-N	289.831	5.378	0	40	CKAB	
c1ccc(Nc2nc(-c3ccccc3)nc3ccccc23)cc1	13633698	CMVDRFFMSYMSRT-UHFFFAOYSA-N	297.361	5.040	0	40	CKAB	
CCCCC(=O)C1CCC(c2ccc(Cl)cc2)CC1	3157056	ATCGDYBMVWQISD-UHFFFAOYSA-N	278.823	5.373	0	40	CKAB	
CC(C)=CCc1c(O)cc(C)cc1Oc1cc(C)cc(O)c1	49181638	BWQCFWKDNNIYPP-UHFFFAOYSA-N	298.382	5.016	0	40	CKAB	biogenic,in-vitro
c1ccc(Nc2ccc3c(c2)oc2ccccc23)cc1	149048248	DKHIHAFJMGYOEQ-UHFFFAOYSA-N	259.308	5.330	0	40	CKAB	
C(=C/c1nc2c(ccc3ccccc32)s1)\c1cccnc1	7587066	WZSRHALCTLYKJX-JXMROGBWSA-N	288.375	5.015	0	40	CKAB	
Cc1ccc(C23C[C@H]4C[C@@H](CC(C)(C4)C2)C3)cc1C	102053800	WCIQLDCYOJBDMZ-XYCLOBBJSA-N	254.417	5.161	0	40	CKAB	
COc1ccc2ccccc2c1CNc1ccc(C)c(C)c1	106956650	MOHNLONREITWTE-UHFFFAOYSA-N	291.394	5.077	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cc(F)c(Cl)c(F)c1	575357397	BXVFUCOKCSKTTM-VIFPVBQESA-N	274.738	5.017	0	40	CKAB	
C[C@@H](CC(=O)c1ccccc1-c1ccccc1)CC(C)(C)C	575357791	QYKJKHRHQLLKHK-INIZCTEOSA-N	294.438	5.999	0	40	CKAB	
CC(C)CCOc1ccc2c(c1)C(C)(C)CCC2(C)C	1758721	VXUUCLDTHMLAMK-UHFFFAOYSA-N	274.448	5.461	0	40	CKAB	
CC[C@H](NCCCCCCC(C)C)c1ccc(F)cc1	21801341	AYNAPYVDJFZJJX-SFHVURJKSA-N	279.443	5.473	0	40	CKAB	
C(=C(C1CCCCC1)C1CCCCC1)c1ccccn1	60076222	PRSORYIELNRERP-UHFFFAOYSA-N	269.432	5.626	0	40	CKAB	in-vitro
CCC[C@H](c1cccc(O)c1)[C@@H](CCC)c1cccc(O)c1	17108002	OKFPCSHCYFRDHK-BGYRXZFFSA-N	298.426	5.565	0	40	CKAB	
Cc1cccc(-c2nc3cc(Cl)cc(Cl)c3o2)c1	62557118	JZFBZZAWFVQIGT-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
CCCC/C=C\CCCCCCCCCCCC(=O)OC	195798875	OPLQDSJPOHPOSZ-SREVYHEPSA-N	296.495	6.197	0	40	CKAB	
CCCCc1ccc2c(c1)Nc1cc3ccccc3cc1N2	1662335	ZCHCRGGEKOTAGY-UHFFFAOYSA-N	288.394	5.983	0	40	CKAB	
Cc1ccc([C@@]2(C)CCC(=O)c3cc(C)c(C)cc32)cc1C	4962343	NPLZJHBTBLCYNP-OAQYLSRUSA-N	292.422	5.203	0	40	CKAB	
CCc1ccccc1NC(=S)Nc1ccc(C(C)C)cc1	6946468	CUCLWAJSLMPLJW-UHFFFAOYSA-N	298.455	5.181	0	40	CKAB	
O=C(O)CCCC/C=C\CCCCCC[C@@H]1C=CCC1	13429825	XADKGDBMULSEAC-POKLJVKSSA-N	278.436	5.494	0	40	CKAB	
Cc1ccc(CSc2nc3ccccc3s2)c(C)c1	16284756	DMUAZFAHJFQXQJ-UHFFFAOYSA-N	285.437	5.205	0	40	CKAB	
CSc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1	575358648	LLYAOUHGWVVCQO-LBPRGKRZSA-N	264.434	5.054	0	40	CKAB	
Cc1nc(CSc2c(Cl)cccc2Cl)cs1	5669808	UDBKYRYIDCSTJL-UHFFFAOYSA-N	290.240	5.051	0	40	CKAB	
CC[C@@H](C(=O)c1ccc(Cl)c(C)c1)c1ccccc1	575357926	JKFWHNSCTUAYPR-OAHLLOKOSA-N	272.775	5.025	0	40	CKAB	
Cc1ccc(-c2nc(Nc3ccccc3C)sc2C)cc1	178545	HIVCBODQGVZJPF-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
CCCCOP(=O)(/C=C/c1ccccc1)OCCCC	1736472	ZUPNFVVGFGXAQB-NTCAYCPXSA-N	296.347	5.484	0	40	CKAB	
CC[C@@]1(C)CC[C@@H]2[C@@H]1CC[C@H]1c3ccc(O)cc3CC[C@H]21	4758242	ZWTRYGCMFXKIRO-HVTWWXFQSA-N	284.443	5.275	0	40	CKAB	
Cc1ccc2nc(C)cc(Nc3ccc(C)c(Cl)c3)c2c1	4894789	ZDAVDPAHCKTOIQ-UHFFFAOYSA-N	296.801	5.557	0	40	CKAB	
CC[C@@H](Oc1ccccc1)c1nc2ccccc2n1C(C)C	7343676	CSWSARUSOKSQDQ-GOSISDBHSA-N	294.398	5.147	0	40	CKAB	
CCCCCC[C@H](O)C/C=C\CCCCCCCC(=O)O	13545749	WBHHMMIMDMUBKC-GKUQOKNUSA-N	298.467	5.079	0	40	CKAB	endogenous,in-man
Cc1ccc(C(C)C)c(Oc2ccc(Cl)cc2N)c1	14629399	KLFXTZQTOVQYFQ-UHFFFAOYSA-N	275.779	5.146	0	40	CKAB	
Cc1ccc(CNc2ccc(OCCC(C)C)cc2)cc1	19738200	IQWLKCHVJRETAQ-UHFFFAOYSA-N	283.415	5.032	0	40	CKAB	
c1ccc(-c2ccc(-c3csc(C4CC4)n3)cc2)cc1	84846961	ZGFVNJMOZOGCDK-UHFFFAOYSA-N	277.392	5.355	0	40	CKAB	
Cc1cc(Cl)ccc1C(=O)c1cc(Cl)ccc1Cl	95916467	UFTLRZIKJQEFRS-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
Clc1ccc(Cl)c(-c2ccccc2)c1Cl	2002643	LVROLHVSYNLFBE-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	biogenic,in-vitro
CC(=O)NCCCCCCCCCCCCC(C)C	5440783	AMLDBWWQKYLAHJ-UHFFFAOYSA-N	269.473	5.070	0	40	CKAB	endogenous,in-man
Clc1ccccc1Sc1nc2ccccc2s1	27587066	UNGVMFFINJFURC-UHFFFAOYSA-N	277.801	5.101	0	40	CKAB	
CC(C)c1cccc(C(C)C)c1NC(=O)c1ccccc1F	365191	KSXGZIPQTGTJRV-UHFFFAOYSA-N	299.389	5.325	0	40	CKAB	
Cc1ccc(NC(=O)c2ccc(C3CCCCC3)cc2)cc1	1511777	IIZXASAOKHIFGY-UHFFFAOYSA-N	293.410	5.295	0	40	CKAB	
c1ccc(N(c2ccccc2)c2cccs2)cc1	16488074	BVSRQQLDLMFUCZ-UHFFFAOYSA-N	251.354	5.218	0	40	CKAB	
CC[C@H](c1ccc(O)cc1)[C@H](CC)c1ccc(F)cc1	2048413	IPXYROUXWHVCDA-QZTJIDSGSA-N	272.363	5.219	0	40	CKAB	biogenic
COc1ccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c2c1	3852508	CBBSRYILNOHEQH-UHFFFAOYSA-N	299.373	5.511	0	40	CKAB	
CC(C)=CC/C=C1/C[C@@H](C)[C@H]2CO[C@H](c3ccccc3)[C@@H]1C2	4027975	QAEBXDDJNWIKAK-PGOMCCAESA-N	296.454	5.703	0	40	CKAB	biogenic
CCCCCC[C@H](O)c1ccc2cc3c(cc2c1)CCCC3	4428936	KNQFNJPOTWSOOS-NRFANRHFSA-N	296.454	5.722	0	40	CKAB	
Cc1occc1C(=O)Nc1c(C(C)C)cccc1C(C)C	8428049	ZHEWSLRDEWYXBW-UHFFFAOYSA-N	285.387	5.087	0	40	CKAB	
CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CO	13524712	OJISWRZIEWCUBN-MVRGCTHJSA-N	290.491	6.124	0	40	CKAB	
COc1ccccc1-c1csc(-c2ccc(C)cc2C)n1	23258465	UPAVVWQPAKIQMZ-UHFFFAOYSA-N	295.407	5.103	0	40	CKAB	
Clc1cccnc1Oc1ccc(-c2ccccc2)cc1	25067009	VCWWEZBQEQKBPB-UHFFFAOYSA-N	281.742	5.194	0	40	CKAB	
c1ccc(-c2nc3ccccc3n2C2CCCCC2)cc1	73740056	GDIIGICAFOXQJC-UHFFFAOYSA-N	276.383	5.209	0	40	CKAB	
Cc1c(C(=O)CCC2CCCC2)cccc1C(F)(F)F	575360731	LKXVVNWLTZSLKX-UHFFFAOYSA-N	284.321	5.167	0	40	CKAB	
CC[C@@H](C(=O)c1c(C)cccc1Cl)c1ccccc1	575362004	UDQHVTSJZMSCGD-CQSZACIVSA-N	272.775	5.025	0	40	CKAB	
FC(F)(F)c1cccc(Nc2nc3ccccc3s2)c1	5338687	LUXIDLCXTSMFKC-UHFFFAOYSA-N	294.301	5.059	0	40	CKAB	
Nc1cc(Cl)ccc1Oc1ccccc1-c1ccccc1	14629364	VXBFTGQNJTYPAP-UHFFFAOYSA-N	295.769	5.382	0	40	CKAB	
CC(C)(C)c1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1	20156647	XXPOCMBOUOTMCW-UHFFFAOYSA-N	284.790	5.181	0	40	CKAB	
Cc1ccc2nc(-c3cccc4ccccc34)oc2c1C	73639143	VNDIYVVCRWOPBV-UHFFFAOYSA-N	273.335	5.265	0	40	CKAB	
CC(C)c1cc(C(C)C)c(CCN(C)C)c(C(C)C)c1	1664098	CGGHRKNTSWQHMY-UHFFFAOYSA-N	275.480	5.161	0	40	CKAB	
CC(C)[C@@H]1C=C2CC[C@H]3[C@](C)(CN)CCC[C@]3(C)[C@H]2CC1	4409978	ZBMIXHNTJVFSRN-ONSCTEFMSA-N	289.507	5.160	0	40	CKAB	
CCC[C@H]1CC[C@H](C2CCC(OCC)CC2)CC1	263584545	WFNGXXFOYRNZIV-OJHJNGDYSA-N	252.442	5.188	0	40	CKAB	
Cc1nc2ccccc2c(Cl)c1CC=C(Cl)Cl	345823	PPTYDHWFYRXGPI-UHFFFAOYSA-N	286.589	5.058	0	40	CKAB	
C1=Nc2ccccc2/C1=C/c1cccc2ccccc12	1735887	ZHXRMCTZRVWINW-FOWTUZBSSA-N	255.320	5.096	0	40	CKAB	
Cc1cccc(C(C)C)c1NC(=O)C[C@@H](C)c1ccccc1	3422797	VHDIVIGXRWOHSF-MRXNPFEDSA-N	295.426	5.251	0	40	CKAB	
CCCc1ccc(-c2ccc3c(n2)CC[C@@H](CCC)C3)cc1	4891634	PYWLHQAIXOKNEJ-QGZVFWFLSA-N	293.454	5.606	0	40	CKAB	
CSC1(SC)CCCCCCCCCCC1	5955424	UKOGIDBXMRYCEQ-UHFFFAOYSA-N	260.512	5.713	0	40	CKAB	
Clc1ccc(SCC23CC4CC(CC(C4)C2)C3)cc1	20478797	FGZWLJNOPCNYCQ-UHFFFAOYSA-N	292.875	5.649	0	40	CKAB	
Clc1ccccc1-c1nc2cccc3cccc([nH]1)c32	169970836	NRDIHDDECFVHQI-UHFFFAOYSA-N	278.742	5.037	0	40	CKAB	
Cc1c(C(=O)CCC2CCCC2)cccc1-c1ccccc1	575358553	RKCDHBOGVVMIJO-UHFFFAOYSA-N	292.422	5.815	0	40	CKAB	
CC[C@H](c1ccc(F)cc1)[C@@H](CC)c1ccc(F)cc1	1664648	HHRUTAXTLIYIRD-HDICACEKSA-N	274.354	5.652	0	40	CKAB	
Clc1ccccc1C[C@@H](c1ccccc1)N1CCCCC1	6582115	YRTHYOVIEOXRRP-IBGZPJMESA-N	299.845	5.110	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1csc2ccccc12	37363310	NDPXACSPBUSCOO-LBPRGKRZSA-N	260.402	5.300	0	40	CKAB	
CC(C)n1c(-c2ccccc2)csc1=Nc1ccccc1	252669952	JBSMNIUXRLXEEH-UHFFFAOYSA-N	294.423	5.030	0	40	CKAB	
CSc1ccccc1C(=O)C[C@H](C)CC(C)(C)C	575358779	QJRRLWIAZGFKIM-LBPRGKRZSA-N	264.434	5.054	0	40	CKAB	
c1ccc(CSc2ccc3sccc3c2)cc1	1772715071	RPQZLJLWOWZQSA-UHFFFAOYSA-N	256.395	5.194	0	40	CKAB	
CC(C)=CN1c2ccccc2Sc2ccccc21	501754	GLSCGILJTLMXPH-UHFFFAOYSA-N	253.370	5.213	0	40	CKAB	
CC(=C\c1ccccc1)/C=C(/C#N)c1cccc2ccccc12	6295468	OPDPCXCIYOFIHS-BJOFFIMRSA-N	295.385	5.850	0	40	CKAB	
Clc1ccccc1/C=C/c1nc2ccccc2s1	12532960	HTEKLEOBQXASPX-MDZDMXLPSA-N	271.772	5.120	0	40	CKAB	
Cc1ccc(NC(=O)c2cccc3c(Cl)cccc23)cc1	14258132	DLUUNJVYRHHSFS-UHFFFAOYSA-N	295.769	5.054	0	40	CKAB	
CC(C)(C)c1cc(-c2ccccc2)c2cc(Cl)ccc2n1	15910943	FMPNZODNAUPABD-UHFFFAOYSA-N	295.813	5.853	0	40	CKAB	
Cc1cc(C(=O)c2ccc(Cl)cc2Cl)ccc1Cl	95916512	YBYRAHMRNGDZKM-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
C[C@H](CC(=O)c1ccc(Cl)c(F)c1)CC(C)(C)C	575357938	KNEBWOYXITUVDV-SNVBAGLBSA-N	270.775	5.124	0	40	CKAB	
CCOc1ccc(OC/C=C(\C)CC/C=C(\C)CC)cc1	5733915	XQQGUOIJEULDMD-IFTYSCLRSA-N	288.431	5.547	0	40	CKAB	
C[C@H](CC(=O)c1ccc(F)c2ccccc12)CC(C)(C)C	70372670	DWEMQJSONNAWLB-CYBMUJFWSA-N	286.390	5.624	0	40	CKAB	
Clc1ccc(CSc2cccc3ccccc23)cc1	409176798	YCMUDZUECIOACX-UHFFFAOYSA-N	284.811	5.786	0	40	CKAB	
C1=C2C3=C(CCCC3)O[C@H](c3ccccc3)[C@@H]2CCC1	2255652	VAAOWVYBKWEBFT-IEBWSBKVSA-N	266.384	5.313	0	40	CKAB	
Clc1cccc(CNC2CCCCCCC2)c1Cl	7523557	KPUBKOVUDQDVJI-UHFFFAOYSA-N	286.246	5.196	0	40	CKAB	
CC(=O)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C	14822753	LTUMRKDLVGQMJU-HSVQFRAPSA-N	262.437	5.775	0	40	CKAB	endogenous,in-man
Cc1ccc(C(C)C)c(O[C@@H](C)c2nc3ccccc3[nH]2)c1	33004163	ZELFBPKVPXRZRT-AWEZNQCLSA-N	294.398	5.135	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(Cl)cc1Cl	211778913	FBMNTGOYDATYCY-UHFFFAOYSA-N	273.203	5.393	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cc(C)c(Cl)c(C)c1	575357509	HTSNLXJPTFDQJA-CYBMUJFWSA-N	266.812	5.356	0	40	CKAB	
Cc1cc(C(=O)C[C@H](C)CC(C)(C)C)ccc1Cl	575357905	FXKZRWIOMIQDJK-NSHDSACASA-N	266.812	5.294	0	40	CKAB	
FC(F)c1ccc(-c2ccccc2Br)s1	575629302	PAHFQJBSINBBKZ-UHFFFAOYSA-N	289.144	5.115	0	40	CKAB	
CC(C)=CCC/C(C)=C\CC/C(C)=C/CC[C@H](C)O	2105911	OGVFFFGVTCQEQX-QHKGMRBXSA-N	264.453	5.567	0	40	CKAB	biogenic
Cc1sc2sc3c(Cl)cccc3c2c1C	4114030	AEJVVMWPSNLVOJ-UHFFFAOYSA-N	252.791	5.386	0	40	CKAB	
C[C@@H](NC1c2ccccc2-c2ccccc21)c1cccs1	55420770	ZLCJKSYUFCREFB-CYBMUJFWSA-N	291.419	5.169	0	40	CKAB	
Cc1cc2nc(-c3ccc(-c4ccccc4)cc3)oc2cc1C	73638596	AWUYSPLPCPLFLS-UHFFFAOYSA-N	299.373	5.779	0	40	CKAB	
Cc1cccc(Cn2c(-c3ccccc3)nc3ccccc32)c1	1473066	ICZJHIXDBXWXOT-UHFFFAOYSA-N	298.389	5.060	0	40	CKAB	
C[C@@H]1CC[C@@](C)(C(=O)c2cccc3ccccc23)C1(C)C	3845908	OBHBXWWQIXWGFQ-VLIAUNLRSA-N	280.411	5.485	0	40	CKAB	biogenic
CC(C)(C)NCc1ccc(-c2cc(Cl)cc(Cl)c2)o1	6882559	GWEYNPHPVDBZQP-UHFFFAOYSA-N	298.213	5.142	0	40	CKAB	
CC1(c2cccc3ccccc23)OCC2(CCCCC2)CO1	1722316	XAUQWNZTLBIVSO-UHFFFAOYSA-N	296.410	5.010	0	40	CKAB	
C(=C\C(c1ccccc1)c1ccccc1)\c1ccccc1	90751369	RDCOLDLJNDPOTK-MSUUIHNZSA-N	270.375	5.532	0	40	CKAB	
C[C@@]12CCC[C@H]1[C@@H]1CC[C@@]3(C)C[C@@H](O)CC[C@]3(C)[C@H]1CC2	118914885	XQLKZBNXYQOCOG-NPBKEMFKSA-N	290.491	5.170	0	40	CKAB	
CCCC(CCC)C(=O)c1cccc(C(C)(C)C)c1	575357768	PJYAUUSGHCJIRX-UHFFFAOYSA-N	260.421	5.383	0	40	CKAB	
Clc1ccc(Br)c2oc3ccccc3c12	2239058587	QPXVNNGEAKRGDI-UHFFFAOYSA-N	281.536	5.002	0	40	CKAB	
CC(C)c1ccc(C[C@H](C)c2nc3ccccc3[nH]2)cc1	349348	NIKWHQDWIZVSHF-AWEZNQCLSA-N	278.399	5.033	0	40	CKAB	
Cc1cc(Nc2cccc(C)c2C)c2ccc(C)c(C)c2n1	999292	VPIURTPNAFTINE-UHFFFAOYSA-N	290.410	5.521	0	40	CKAB	
Cc1ccc2ccc3c(c2c1)-c1cccc2ccc(C)c-3c12	2077556	BLSSSFQJCUFPNH-UHFFFAOYSA-N	280.370	6.257	0	40	CKAB	
Clc1cccc(Cl)c1-c1nc2ccccc2s1	3632998	JMMSLOVLIMWXDU-UHFFFAOYSA-N	280.179	5.270	0	40	CKAB	
CCCC[C@@H](CC)CN(C[C@H](CC)CCCC)N=O	4352941	UFHOJUCQFPVXMJ-HZPDHXFCSA-N	270.461	5.403	0	40	CKAB	
O=C(CC1CCCC1)c1ccc(Oc2ccccc2)cc1	38137891	AIIMBSMASMLBEL-UHFFFAOYSA-N	280.367	5.242	0	40	CKAB	
C1CC[C@H]2[C@@H](C1)CC[C@@H]1[C@@H]2C[C@H]2[C@H]3CCCC[C@@H]3CC[C@@H]21	90755086	AXAQHVIIZMRCDU-CYPDMGDPSA-N	286.503	6.055	0	40	CKAB	
C[C@H](CC(=O)c1ccccc1-c1ccccc1)CC(C)(C)C	575357794	QYKJKHRHQLLKHK-MRXNPFEDSA-N	294.438	5.999	0	40	CKAB	
CC(C)(Cl)[C@H]1CC=C(CC(Cl)(Cl)Cl)CC1	1693455	FBOPQCMYVVQUDG-VIFPVBQESA-N	290.061	5.491	0	40	CKAB	
Cc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1	6216605	OISPUIZQTWNDOU-UHFFFAOYSA-N	285.346	5.470	0	40	CKAB	
Cc1cccc2cc(-c3ccccc3)c(-c3ccccc3)c[n+]12	1019602	PNUKEUIHMNPWLA-UHFFFAOYSA-N	296.393	5.068	0	40	CKAB	aggregator
CCCCCCc1ccc(-c2ccc(C=O)s2)s1	38257999	KDOGZRVSDXAVOY-UHFFFAOYSA-N	278.442	5.412	0	40	CKAB	
C[C@H](CC(=O)c1ccc(C(F)(F)F)cc1)CC(C)(C)C	165323124	IYTLWOFMQJAERB-LLVKDONJSA-N	286.337	5.351	0	40	CKAB	
C(=C\c1ccc2ccccc2c1)\c1ccc2ccccc2c1	43833729	JOYUAZDDXKUTIY-KTKRTIGZSA-N	280.370	6.163	0	40	CKAB	
CCCCc1c(C)nc2c(Cl)cccc2c1Cl	2312143	OIDBQFVGJOVOTJ-UHFFFAOYSA-N	268.187	5.193	0	40	CKAB	
CCCCCC(=O)c1ccc(Oc2ccccc2)cc1	36940482	AENYHMHYXDLDIU-UHFFFAOYSA-N	268.356	5.242	0	40	CKAB	
CCN(CC)c1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1	575358018	BYDCDKNXTFSKHM-HNNXBMFYSA-N	289.463	5.178	0	40	CKAB	
O=Cc1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12	973443	VSWUURYDUFEIQQ-UHFFFAOYSA-N	297.357	5.110	0	40	CKAB	
Cc1ccc(SCc2ccc(Br)cc2)cc1	4656019	MNKKIASUOORQNJ-UHFFFAOYSA-N	293.229	5.050	0	40	CKAB	
CCCCCC[C@@H](O)c1ccccc1CSC(C)(C)C	38338147	RDFDZQWHKBWFBR-QGZVFWFLSA-N	294.504	5.722	0	40	CKAB	
Cc1c(Cl)cccc1C(=O)c1cccc2ccccc12	95916362	DUTOCVRCDXJZPS-UHFFFAOYSA-N	280.754	5.033	0	40	CKAB	
CC(C)c1ccc(Nc2ncnc3cc(Cl)ccc23)cc1	1387060	KHBHJQRIJRLQHU-UHFFFAOYSA-N	297.789	5.150	0	40	CKAB	
O=C(Nc1ccccc1/C=C/c1ccccc1)c1ccccc1	3844952	DXXMITXVJCWSKX-FOCLMDBBSA-N	299.373	5.109	0	40	CKAB	
CCCC/C=C/CCCCCCCCCCOC(C)=O	5819776	BTKXLQSCEOHKTF-VOTSOKGWSA-N	282.468	5.807	0	40	CKAB	
Oc1c(-c2ccccc2)nc2ccccc2c1-c1ccccc1	9633657	JEBCGFINYOXONM-UHFFFAOYSA-N	297.357	5.274	0	40	CKAB	
CC(C)(C)c1coc2cc3oc(=S)c4c(c3cc12)CCC4	11865536	DABNPNRMUVZUON-UHFFFAOYSA-N	298.407	5.695	0	40	CKAB	
Cc1ccc(NC(=O)Nc2ccc(C(C)C)cc2)cc1C	51354130	WFMYXZHKGPNEMV-UHFFFAOYSA-N	282.387	5.071	0	40	CKAB	
CC1(c2ccccc2)c2ccccc2Nc2ccccc21	59500744	QDAZMHZHCJUGLN-UHFFFAOYSA-N	271.363	5.098	0	40	CKAB	
C1=C(c2ccccc2)c2ccccc2[C@@H]1c1ccccc1	71788896	PTZVKDFWFSDSMK-FQEVSTJZSA-N	268.359	5.264	0	40	CKAB	
CC[C@@H](C)c1ccccc1NC(=O)c1cccc(Cl)c1	569024	JBNIFBFANHYSEX-GFCCVEGCSA-N	287.790	5.106	0	40	CKAB	
Cc1ccc(-n2c(-c3ccccc3)nc3ccccc32)cc1	1470612	CKZDSNURQWETLW-UHFFFAOYSA-N	284.362	5.001	0	40	CKAB	
Cc1cc(C)c([C@@H](O)c2c(C)c(C)c(C)c(C)c2C)c(C)c1	8637703	DEFZSACJSJAOMV-OAQYLSRUSA-N	296.454	5.236	0	40	CKAB	
CCCCc1ccc(NCc2ccccc2Cl)cc1	20552167	FHTFEKHLJQLSIP-UHFFFAOYSA-N	273.807	5.295	0	40	CKAB	
C(=C/c1nc2ccccc2o1)\c1ccc2ccccc2c1	23987012	FPMUEPCMGLTFQU-ZRDIBKRKSA-N	271.319	5.151	0	40	CKAB	
CC(C)c1ccc(NCC2CCCCCCC2)cc1	199571004	LHHTWDUZMLEKPD-UHFFFAOYSA-N	259.437	5.582	0	40	CKAB	
CCCCC[C@H]1O[C@H]1CCCCCCCCCCC(=O)O	28770338	AHXFZOAYPPCFEB-SJORKVTESA-N	298.467	5.320	0	40	CKAB	
CCCCC[C@@H]1OC[C@@]2(CC)C(C)=C[C@H](C)[C@H]1[C@@H]2C	135860407	KCIURIHXMOEWIK-HILJTLORSA-N	264.453	5.210	0	40	CKAB	
Cc1cccc(C)c1[C@@H](C)[C@@H](C)c1c(C)cccc1C	2187138	FFAVWFCMRWYSIG-HDICACEKSA-N	266.428	5.827	0	40	CKAB	
C[C@H]1C[C@H](N[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1	4792262	JAOZNFWGZIYSAE-YHUYYLMFSA-N	265.485	5.006	0	40	CKAB	
CCCCC/C=C\C=C\CCCCCCCCC(=O)OC	6010165	KMXSXYSNZMSDFK-UQGDGPGGSA-N	294.479	5.973	0	40	CKAB	in-vitro
CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C	8217220	JWMFYGXQPXQEEM-NUNROCCHSA-N	288.519	6.445	0	40	CKAB	endogenous,in-man
CCCC[C@H](CC)C(=O)c1ccc2cc(OC)ccc2c1	110174380	GLABEAWUOOPTOO-AWEZNQCLSA-N	284.399	5.248	0	40	CKAB	
CCCCCP(=O)(CCCCC)C1CCCC1	1756201	KCNMJDZXLRIIRY-UHFFFAOYSA-N	258.386	5.673	0	40	CKAB	
CCCC(CCC)C(=O)c1c(C)ccc2ccccc12	211819146	YPZAOLONHNMTAQ-UHFFFAOYSA-N	268.400	5.547	0	40	CKAB	
CCCCCCc1ccc(C(=O)C(C)(C)CC)cc1	575357445	LEPZFLNWYHZFKM-UHFFFAOYSA-N	260.421	5.428	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)C3CCC3)cc2)cc1	575358735	BBPSKSWKNWQQMG-UHFFFAOYSA-N	278.395	5.289	0	40	CKAB	
CCCCCc1c(C)c2cc3c(C)coc3c(C)c2oc1=O	11691908	YEQRLQPXPQGHKH-UHFFFAOYSA-N	298.382	5.197	0	40	CKAB	
S=c1ssc(Sc2ccccc2)c1Cl	15083196	BBDOTRMOKDTILS-UHFFFAOYSA-N	276.860	5.344	0	40	CKAB	
CCCOc1ccc(CNc2ccccc2C)cc1Cl	409115033	HVTWNEMYTRIGTE-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
CC(C)c1ccccc1NC(=O)/C=C/c1ccc(Cl)cc1	5913213	PWOZTYSQUINYFK-FMIVXFBMSA-N	299.801	5.115	0	40	CKAB	
Cc1cc(N)ccc1Oc1ccc(-c2ccccc2)cc1	14630555	AOXVIBSAOYKDGL-UHFFFAOYSA-N	275.351	5.037	0	40	CKAB	
CCC(c1ccccc1)(c1ccccc1)c1ccccc1	44146188	WHBCCYZKPFWPLU-UHFFFAOYSA-N	272.391	5.431	0	40	CKAB	
Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1	62557122	VHEXSBDHSXPGPU-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
Cc1ccc(CSc2ccc(Br)cc2)cc1	138248450	HQYQFNLNTVEUDO-UHFFFAOYSA-N	293.229	5.050	0	40	CKAB	
Cc1cc2nc(-c3c(Cl)cccc3Cl)oc2cc1C	216868735	NTGPBWJWBZCFJF-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
C[C@@H]1Sc2ccccc2-c2[nH]c3ccccc3c21	1754873	RNJKZMFTCFMSKJ-JTQLQIEISA-N	251.354	5.002	0	40	CKAB	
Cc1cc(-c2ccccc2)c2cc3[nH]c(C)c(C)c3cc2n1	5733440	BQLACLJIMKWWIN-UHFFFAOYSA-N	286.378	5.308	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(C(C)(C)C)cc1	37354767	QCTBRJDVUJTBIH-CQSZACIVSA-N	260.421	5.383	0	40	CKAB	
c1ccc(-c2ccc(-c3ccc4ccccc4c3)cc2)cc1	49772149	NLTKCRFWOKREQZ-UHFFFAOYSA-N	280.370	6.174	0	40	CKAB	
Cc1ccc(-c2nc3ccc(C)c(C)c3o2)cc1Cl	73639065	JHEYBTZZBUTYMW-UHFFFAOYSA-N	271.747	5.073	0	40	CKAB	
CCN(Cc1ccc(Cl)cc1Cl)c1ccccc1	408546959	HXYRAPCLSGCILO-UHFFFAOYSA-N	280.198	5.020	0	40	CKAB	
COC(=O)CCCCCCCC[C@@H](C)c1ccccc1	17299613	UYMANYMIQXXKBT-MRXNPFEDSA-N	276.420	5.084	0	40	CKAB	
Cc1ccc(CN[C@@H](C)c2ccc3ccccc3c2)s1	48436867	FUIQYGIXGKWBOG-AWEZNQCLSA-N	281.424	5.061	0	40	CKAB	
C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3CCCC[C@]3(C)[C@H]1CC2	64622577	QZLYKIGBANMMBK-DYKIIFRCSA-N	260.465	5.809	0	40	CKAB	in-vitro
Brc1ccc2cc(-c3ccccc3)ccc2c1	118201086	VNLWLDADARVEGA-UHFFFAOYSA-N	283.168	5.269	0	40	CKAB	
CCc1cc(O)c(-c2ccccc2)c(-c2ccccc2)c1	1720925	IFRIQWTZMLXHQV-UHFFFAOYSA-N	274.363	5.289	0	40	CKAB	
Clc1cc(Cl)c2c(c1Cl)Oc1ccccc1O2	2007514	HRVUKLBFRPWXPJ-UHFFFAOYSA-N	287.529	5.545	0	40	CKAB	
Cc1cc(C)c(-c2cc(C)c3ccccc3n2)cc1C	7847401	JZUNASIZCPSXKC-UHFFFAOYSA-N	261.368	5.135	0	40	CKAB	
Cc1cc2c3c(C)n(C4CCCCC4)c(C)c3c(C)nn2c1	543048	GPUHMFCFZUBBBE-UHFFFAOYSA-N	295.430	5.028	0	40	CKAB	
Cc1ccc2cc(C)c(Nc3cccc(C)c3C)nc2c1	13052334	OJXNNROETZUWKT-UHFFFAOYSA-N	276.383	5.212	0	40	CKAB	
CCCC[C@@H](/C=C\c1ccc2ccccc2n1)CC	16890817	BSFNHJSMFAEMEH-HVCHUGMYSA-N	253.389	5.464	0	40	CKAB	
CC/C(C)=C/CC/C(C)=C\COc1ccc(C)cc1	17022307	OLSAXLQOVFNUKH-JUBBJYOSSA-N	258.405	5.457	0	40	CKAB	
CCCCCCCCCCCCCCC[C@@H](C)C(N)=O	100053158	QNBGIPALDJNABM-QGZVFWFLSA-N	283.500	5.589	0	40	CKAB	
Clc1ccc(-c2ccc(-c3ccccn3)cc2)cc1	206789620	LUUJZCOLMNBWOG-UHFFFAOYSA-N	265.743	5.069	0	40	CKAB	
CCC(C)(C)C(=O)c1cc(Cl)cc(Cl)c1Cl	381691715	ZUPHGUSBINBJIV-UHFFFAOYSA-N	279.594	5.266	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cc(C)ccc1Cl	382639513	LQCASFDALIRGTI-LBPRGKRZSA-N	252.785	5.048	0	40	CKAB	
Clc1ccc(Sc2nc3ccccc3s2)cc1	480084	JTYRUSBFNPGSMO-UHFFFAOYSA-N	277.801	5.101	0	40	CKAB	
c1ccc(-c2ccc(Nc3ccc4ccccc4c3)cc2)cc1	1671635	JUMBNTOZUIMCEL-UHFFFAOYSA-N	295.385	6.250	0	40	CKAB	
CCCC[C@@H](CC)COC(=O)c1ccc(C(C)C)cc1	2046425	WQWAZEBQJWDXPH-OAHLLOKOSA-N	276.420	5.183	0	40	CKAB	
Clc1cccc(-c2nc3ccc(Cl)cc3s2)c1	73638931	VJPCDHWBCOQLKX-UHFFFAOYSA-N	280.179	5.270	0	40	CKAB	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O	118917014	YRLBWYBAALVUGC-LFGUEBOJSA-N	290.491	5.170	0	40	CKAB	biogenic
CCC(CC)C(=O)c1cc(Cl)cc(Cl)c1Cl	309552482	KUJVFYWSCGDOPL-UHFFFAOYSA-N	279.594	5.266	0	40	CKAB	
c1csc(-c2c3ccccc3cc3sccc23)c1	1654260	VNLATETUAIYCBP-UHFFFAOYSA-N	266.390	5.783	0	40	CKAB	
CC(C)c1ccc([C@H](C)[C@@H](C)c2ccc(C(C)C)cc2)cc1	2187235	BVDNECNFVTXRDV-QZTJIDSGSA-N	294.482	6.841	0	40	CKAB	
CCCCCCOC(=O)CCCCCC1CCCCC1	4803971	RGSUXZWPHOSZQD-UHFFFAOYSA-N	282.468	5.641	0	40	CKAB	
Clc1ccc(-c2nc3c(Cl)cccc3s2)cc1	45920934	BJHRELKUBCOKGE-UHFFFAOYSA-N	280.179	5.270	0	40	CKAB	
CO[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1	118925427	WJRVFKSWAPLNHT-DTMQFJJTSA-N	290.491	5.434	0	40	CKAB	
Cc1ccc2[nH]c(-c3ccc4c(c3)-c3ccccc3C4)nc2c1	216773885	MFBFLTVBYDXXHM-UHFFFAOYSA-N	296.373	5.110	0	40	CKAB	
CCCC[C@H](CCC)OC(=O)Nc1cccc2ccccc12	1678500	KSLDYFCRBFONIT-INIZCTEOSA-N	299.414	5.747	0	40	CKAB	
COc1ccc(-c2csc(/C=C/c3ccsc3)n2)cc1	7814865	PSUNMQAMMFMRPJ-FARCUNLSSA-N	299.420	5.051	0	40	CKAB	
CC(C)(C)c1ccc(-c2nc(C(C)(C)C)cs2)cc1	2383505	KWFRDEBPCNGJEF-UHFFFAOYSA-N	273.445	5.405	0	40	CKAB	
Cc1cc2nc(/C=C/c3cccs3)sc2cc1C	4985145	KDCRNQONRHHGHO-AATRIKPKSA-N	271.410	5.145	0	40	CKAB	
CCCCS[C@H](C(=O)c1ccccc1)c1ccccc1	6264539	OLVIHVXXOWRBIQ-SFHVURJKSA-N	284.424	5.144	0	40	CKAB	
CCCCc1nc2ccccc2n1CCC1CCCCC1	6310927	UQLYWSRGEDXGEW-UHFFFAOYSA-N	284.447	5.349	0	40	CKAB	
Clc1ccc(/C=C(/c2ccccc2)c2ccncc2)cc1	33502663	PAIXREBPKMIKOW-RGEXLXHISA-N	291.781	5.324	0	40	CKAB	
C=Cc1ccc(-c2csc(Nc3ccccc3)n2)cc1	48933	JZJXEPNQMCFBIS-UHFFFAOYSA-N	278.380	5.197	0	40	CKAB	
Cc1ccc2c(Cl)c(-c3ccccc3)c(Cl)nc2c1	163378	SRURYVBDSYIIQK-UHFFFAOYSA-N	288.177	5.517	0	40	CKAB	
CC(C)[C@H](CCNc1ccc(Cl)cc1)c1ccco1	490866	QBXCNOXHYPIXCC-HNNXBMFYSA-N	277.795	5.175	0	40	CKAB	
CC[C@H](c1ccc(N(C)C)cc1)[C@@H](CC)c1ccccc1	1641556	SXKCBAWDWZFAGK-VQTJNVASSA-N	281.443	5.440	0	40	CKAB	
CCCCCC[C@H](C)CCCCCCCCC(=O)OC	38779720	WSFXDGJCECYESJ-KRWDZBQOSA-N	284.484	5.887	0	40	CKAB	
Cc1cccc2c1N[C@@H]1C(C)(C)C=C3C(C)(C)CC[C@H]2[C@]31C	4562257	SGNZMMCMOYKCHQ-FQELHTAISA-N	295.470	5.665	0	40	CKAB	biogenic
Clc1ccc(CSCc2ccco2)c(Cl)c1	16430293	ZCONLTLKBROLJE-UHFFFAOYSA-N	273.184	5.020	0	40	CKAB	
COc1ccccc1N[C@@H](C)c1ccc(Cl)cc1Cl	19989061	WUYWCWKOXFRVNA-JTQLQIEISA-N	296.197	5.175	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cc(Cl)ccc1Cl	37378105	XBIFNPPJXGRZMK-JTQLQIEISA-N	273.203	5.393	0	40	CKAB	
CC1(C)CC(NC2CC(C)(C)CC(C)(C)C2)CC(C)(C)C1	72207345	SLDOWKYOQCONKA-UHFFFAOYSA-N	293.539	5.786	0	40	CKAB	
CCCC1=C(CC)CC(CC)=CN1Cc1ccccc1	255187617	FQZRTEMKKHRQCU-UHFFFAOYSA-N	269.432	5.650	0	40	CKAB	
CCCC(CCC)C(=O)c1cccc(Cl)c1C	575357913	HFONMWASOLLYGI-UHFFFAOYSA-N	252.785	5.048	0	40	CKAB	
c1csc(-c2ccc3cc(-c4cccs4)ccc3c2)c1	343198	IKMLLWOVDAPSOG-UHFFFAOYSA-N	292.428	6.297	0	40	CKAB	
C[C@@H](O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1	1477246	YENHVXLFASKCGY-OAHLLOKOSA-N	274.363	5.074	0	40	CKAB	
CCN1c2ccccc2[C@](C)(c2ccccc2)CC1(C)C	2058032	OGKOPTDGLKQQQS-FQEVSTJZSA-N	279.427	5.001	0	40	CKAB	
CCCCC1CCC(c2ccc(C(C)=O)cc2)CC1	3157103	JSSOGWPPKQYPSP-UHFFFAOYSA-N	258.405	5.353	0	40	CKAB	
Clc1cccc(SCc2ccccc2Cl)c1	95733488	WLQUFUHEKWTJMQ-UHFFFAOYSA-N	269.196	5.286	0	40	CKAB	
C[C@H]1C[C@@H](C)C[C@@H](CNC[C@@H]2C[C@H](C)C[C@@H](C)[C@@H]2C)[C@H]1C	4429399	OVMOYFCMBNEGEJ-BJOXDUDZSA-N	293.539	5.213	0	40	CKAB	
CCCC(=O)O[C@H](C)CC[C@@H]1[C@@H](C(C)C)C[C@@H](CC)[C@H]1C	4783335	LICMODCSGGQGMQ-HSFUPAIVSA-N	296.495	5.453	0	40	CKAB	
CCCCC(=C/C(=O)O)/C=C/C1=C(C)CCCC1(C)C	4830999	RMPQFYYBNCMFTG-JXIMYUQQSA-N	276.420	5.270	0	40	CKAB	
Cc1ccc(C)c(/C=C/c2nc3ccccc3s2)c1	6904068	OSWCITGFAQAICP-MDZDMXLPSA-N	265.381	5.084	0	40	CKAB	
Cc1cc(C)c2nc(-c3cccc4ccccc34)sc2c1	73635518	XSLRDVDGBZWIQN-UHFFFAOYSA-N	289.403	5.733	0	40	CKAB	
Cc1ccc([C@@H]2C[C@@H](C)Sc3ccccc3N2)cc1	361697	JYJZQCRQHSLSGM-CJNGLKHVSA-N	269.413	5.033	0	40	CKAB	
CC[C@H](c1ccccc1)[C@H](CC)c1ccc(O)cc1	1608986	DCPFFPJQACSWPX-QZTJIDSGSA-N	254.373	5.080	0	40	CKAB	in-vitro
CC/C=C/C/C=C\C/C=C/CCCCCCCC(=O)O	33822146	DTOSIQBPPRVQHS-BXPSWRNBSA-N	278.436	5.661	0	40	CKAB	endogenous,in-man
CCCCc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1	37355098	MFWXNOOQHQHGPD-HNNXBMFYSA-N	274.448	5.674	0	40	CKAB	
Cc1cc(Nc2ccc(C(C)(C)C)cc2)c2ccccc2n1	40400795	WVYQSOGANNCENK-UHFFFAOYSA-N	290.410	5.584	0	40	CKAB	
Cc1ccc2c(c1)Sc1c(ccc3ccccc13)N2	1671866	FOEVXYGXVGBVKD-UHFFFAOYSA-N	263.365	5.356	0	40	CKAB	
CC[C@@H](C)CCCCCCCCCCCCC(=O)OC	4556942	AOAFVSVYRSUDBN-QGZVFWFLSA-N	284.484	5.887	0	40	CKAB	biogenic
COC1(c2ccccc2)[C@H]2CCCC[C@H]2[C@H]2CCCC[C@@H]21	17129387	SUFGJKYKGHLXFF-SWJQRLJCSA-N	284.443	5.155	0	40	CKAB	
CC[C@H](C(=O)c1ccc(C(C)C)cc1)c1ccccc1	36819423	RVWUMZXFIRVGGC-SFHVURJKSA-N	266.384	5.187	0	40	CKAB	
Cc1ccc(-c2csc(Nc3ccccc3C)n2)c(C)c1	67321676	DVNQZZIXCWJSSG-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
CCCCN1c2cc(Cl)c(C=O)cc2[C@@H](C)CC1(C)C	223774337	ABFZHSXQUBTPNT-LBPRGKRZSA-N	293.838	5.045	0	40	CKAB	
Cc1ccccc1Nc1c(-c2ccccc2)nc2ccccn12	4733714	XQINLRKAHZXQKI-UHFFFAOYSA-N	299.377	5.053	0	40	CKAB	
C[C@@H](OC(C)(C)C)n1c2ccccc2c2ccccc21	1277590	DYDIEZQOCQOAKV-CYBMUJFWSA-N	267.372	5.128	0	40	CKAB	
Clc1cc(-c2nc3ccccc3s2)c2ccccc2n1	3887798	RJCRXSRFDZPKAL-UHFFFAOYSA-N	296.782	5.165	0	40	CKAB	
CCC(CC)COC(=O)CCCCCC1CCCCC1	4803969	FYLWQPXPHAFMDM-UHFFFAOYSA-N	282.468	5.497	0	40	CKAB	
C[C@@H](CC(C)(C)C)CP(=O)(O)C[C@H](C)CC(C)(C)C	13829496	QUXFOKCUIZCKGS-OKILXGFUSA-N	290.428	5.401	0	40	CKAB	in-vitro
Cc1ccccc1NC(=O)c1cccc2c(Cl)cccc12	14258121	LCNYNNYUVBDZHF-UHFFFAOYSA-N	295.769	5.054	0	40	CKAB	
Cc1cc(Cl)ccc1C(=O)c1ccc(Cl)cc1Cl	95916455	JDNWIYVAIHQZAN-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
C(=C/c1nc2ccccc2s1)\c1ccc2ncccc2c1	69130208	FEWVXJSHOMOWSH-CSKARUKUSA-N	288.375	5.015	0	40	CKAB	
CCOc1ccc(C2(c3ccc(F)cc3)CCCCC2)cc1	2683913	YEPRRTRDRUVBBF-UHFFFAOYSA-N	298.401	5.475	0	40	CKAB	
c1ccc(Oc2ccc(-n3cc4ccsc4c3)cc2)cc1	3041581	PVPRODNISMKCTL-UHFFFAOYSA-N	291.375	5.484	0	40	CKAB	
C(=C(c1ccccc1)c1ccccc1)c1c[nH]c2ccccc12	3149578	RHKQWJSSRSYEGH-UHFFFAOYSA-N	295.385	5.757	0	40	CKAB	
CC(C)(C)c1ccc(C(=O)c2ccc(F)cc2Cl)cc1	37354811	ZXFADAPMFDWWIA-UHFFFAOYSA-N	290.765	5.008	0	40	CKAB	
CC[C@@H](C(=O)c1cc(C)c(Cl)c(C)c1)c1ccccc1	575357819	TYOKVARMYKJRHU-MRXNPFEDSA-N	286.802	5.333	0	40	CKAB	
CCCCC[C@H](C)n1c(C)cc(=O)n1[C@@H](C)CCCCC	1710525	QNFGKCOMHSCZKO-HOTGVXAUSA-N	294.483	5.241	0	40	CKAB	
CC(C)c1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1	16575986	LEEDZRJVJUZKEE-UHFFFAOYSA-N	293.410	5.916	0	40	CKAB	
Cc1cc(C)c(C(=O)c2c(Cl)cccc2Cl)cc1C	95917394	WILBYTUTPNSOTA-UHFFFAOYSA-N	293.193	5.150	0	40	CKAB	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC[C@H](C)O	5368209	OGVFFFGVTCQEQX-FGFJMVRQSA-N	264.453	5.567	0	40	CKAB	
Cc1cc(C)c(Sc2cccc(C(C)C)c2)c(C)c1	18194775	MDEAXPIKPLAIRC-UHFFFAOYSA-N	270.441	5.886	0	40	CKAB	
CC(C)c1ccc(C(=O)c2c(Cl)cccc2Cl)cc1	36819407	OCTMCLADYPCOBJ-UHFFFAOYSA-N	293.193	5.348	0	40	CKAB	
C[Si](C)(C)[C@@H]1c2ccccc2-c2[nH]c3ccccc3c21	195779757	SPUWLERDXGGTJE-GOSISDBHSA-N	277.443	5.158	0	40	CKAB	
C[C@H]1CCC[C@@H](CCN(C)CCC2CCCCC2)CC1	4691804	BUWZYKRKXQGJFH-PKOBYXMFSA-N	279.512	5.495	0	40	CKAB	
Cc1c(-c2ccco2)nc2ccccc2c1-c1ccccc1	6043933	LVCAEHZDUUWROW-UHFFFAOYSA-N	285.346	5.470	0	40	CKAB	
C=C[C@](C)(C=Cc1ccc(O)cc1)CCC=C(C)C	13375450	LFYJSSARVMHQJB-SFHVURJKSA-N	256.389	5.344	0	40	CKAB	
CCCCCCn1c(CC(C)(C)C)nc2ccccc21	16740577	NVDXPPRDOBPORQ-UHFFFAOYSA-N	272.436	5.205	0	40	CKAB	
Cc1ccc(C2CCC(C3CCC(=O)CC3)CC2)cc1	55168475	KPISRXVEAOLMIF-UHFFFAOYSA-N	270.416	5.028	0	40	CKAB	in-vitro
Clc1cc(Cl)c2[nH]c(-c3ccccc3Cl)nc2c1	216913904	GPWNHTUAFHFUOD-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
C(=C\C=C\c1ccccc1)\C=C\C=C/c1ccccc1	254616078	ZENGMMQJMCPHTK-WBVFMAFZSA-N	258.364	5.526	0	40	CKAB	
CCCCCc1ccc(C(=O)C2CCCCC2)cc1	575358835	GICKLCVPJYZVFD-UHFFFAOYSA-N	258.405	5.182	0	40	CKAB	
CCCCCCc1ccsc1-c1ccc(C=O)s1	1942116942	BNCXZWMQXJGANL-UHFFFAOYSA-N	278.442	5.412	0	40	CKAB	
Brc1cscc1-c1cccc2ccccc12	1763605	UVGVMXIWNAVSIM-UHFFFAOYSA-N	289.197	5.331	0	40	CKAB	
CC(=O)c1cccc(F)c1[C@@H](C)c1ccc2ccccc2c1	5763335	SBXBTXRSJBKCCP-ZDUSSCGKSA-N	292.353	5.333	0	40	CKAB	
Clc1ccc2oc(-c3cccc4ccccc34)nc2c1	16545087	GVNZSTPFSHOWAL-UHFFFAOYSA-N	279.726	5.301	0	40	CKAB	
N#CCc1ccc(N(c2ccccc2)c2ccccc2)cc1	44368610	NMFWYBBTJMCZPO-UHFFFAOYSA-N	284.362	5.222	0	40	CKAB	
CCCC/C=C/C=C/CCCCCCCCCC(=O)O	64219870	JGFMXQLVWUGIPI-BSWSSELBSA-N	280.452	5.885	0	40	CKAB	
c1ccc(Nc2cccc(Nc3ccccc3)c2)cc1	345916	WULZIURTBVLJRF-UHFFFAOYSA-N	260.340	5.174	0	40	CKAB	
Cc1cc2ccc3c(c2[nH]1)[C@@H](C)CC31CCCCC1	1294119	NQGFTPWLXYJFMO-LBPRGKRZSA-N	253.389	5.185	0	40	CKAB	biogenic
c1ccc(-c2c[nH]c(-c3ccccc3)c2-c2ccccc2)cc1	1705907	IPXSAYARKMFWCP-UHFFFAOYSA-N	295.385	6.016	0	40	CKAB	
CC1=Nc2ccccc2/C1=C\c1c(C)[nH]c2ccccc12	8616299	QZEAODHCQJHGHR-BOPFTXTBSA-N	272.351	5.123	0	40	CKAB	
Fc1cc(Cl)cc(SCc2ccc(Cl)cc2)c1	95733404	AFPYJMNKUJYCDV-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
c1ccc(-c2sc(-c3ccccc3)c3ccccc23)cc1	1722325	RQXSNTYLVXFUAA-UHFFFAOYSA-N	286.399	6.235	0	40	CKAB	
Cc1ccc(-c2nc3ccc(Cl)cc3s2)c(C)c1	73638520	CATBYXGFYMIWJV-UHFFFAOYSA-N	273.788	5.234	0	40	CKAB	
CC(C)c1ccc(-c2ccc(Br)cc2)cc1	84197235	VGKTUBXBXQRUPJ-UHFFFAOYSA-N	275.189	5.240	0	40	CKAB	
C[C@H](CC(=O)c1ccc(-c2ccccc2)cc1)CC(C)(C)C	314266720	ZJLIXMGFALLODS-MRXNPFEDSA-N	294.438	5.999	0	40	CKAB	
Cc1cccc(Nc2cccc3c2oc2ccccc23)c1	520790680	OJGCAVBJPKBHJV-UHFFFAOYSA-N	273.335	5.638	0	40	CKAB	
CC(C)(C)c1cc(C(C)(C)C)c2onc(Cl)c2c1	1857794666	GLRDRUKWGIJINL-UHFFFAOYSA-N	265.784	5.076	0	40	CKAB	
Fc1ccc(-c2csc(-c3c[nH]c4ccccc34)n2)cc1	152228	NFFVZIPRPDILFD-UHFFFAOYSA-N	294.354	5.098	0	40	CKAB	
CC(C)(Cl)C1CCC(CC(Cl)(Cl)Cl)CC1	1644080	MMBLFPRFANBXSD-UHFFFAOYSA-N	292.077	5.571	0	40	CKAB	
C[C@H]1CC[C@](C)(C(=O)c2cccc3ccccc23)C1(C)C	3845911	OBHBXWWQIXWGFQ-VBKZILBWSA-N	280.411	5.485	0	40	CKAB	biogenic
CC(C)c1ccc(CNc2ccc(C(C)C)cc2)cc1	21789268	PXXQZKSNVMZXRT-UHFFFAOYSA-N	267.416	5.546	0	40	CKAB	
C[C@@H](CC(=O)c1ccc(Cl)cc1Cl)CC(C)(C)C	110174185	YQORVFIPONOHKW-JTQLQIEISA-N	287.230	5.639	0	40	CKAB	
C/C(=C/c1ccc(C(=O)O)cc1)c1ccc(C(C)C)s1	111387495	GDDUESKGWJTHLR-BENRWUELSA-N	286.396	5.130	0	40	CKAB	
C[C@@H](c1ccccc1)N(C)c1cccc2ccccc12	147584094	RJSZXLADHBIOPN-HNNXBMFYSA-N	261.368	5.037	0	40	CKAB	
C[C@@H](CC(=O)c1cccc(C(F)(F)F)c1)CC(C)(C)C	165237980	GPCUXQKDTNCGNW-NSHDSACASA-N	286.337	5.351	0	40	CKAB	
CC(C)(C)c1cc(-c2cccs2)cc(-c2cccs2)c1	62758	AVWKTQSZHAANJK-UHFFFAOYSA-N	298.476	6.441	0	40	CKAB	
Cc1ccc([C@]2(C)CCC(=O)c3cc(C)c(C)cc32)cc1C	1686604	NPLZJHBTBLCYNP-NRFANRHFSA-N	292.422	5.203	0	40	CKAB	
Fc1c(Cl)cccc1CSc1ccc(Cl)cc1	95733474	IXCFSRUGOSFUBS-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
Cc1cc(C)cc(-n2c(-c3ccccc3)nc3ccccc32)c1	73740034	AOOZFDVNQOREDO-UHFFFAOYSA-N	298.389	5.309	0	40	CKAB	
CCCC[C@@H](CC)CS(=O)C[C@H](CC)CCCC	5227401	PGRIEACWYQKVQY-HZPDHXFCSA-N	274.514	5.168	0	40	CKAB	
CCCC[C@@H](CCC)OC(=O)Nc1cccc2ccccc12	5784355	KSLDYFCRBFONIT-MRXNPFEDSA-N	299.414	5.747	0	40	CKAB	
CCCC[C@H](CC)CNC(=O)Nc1cccc2ccccc12	6204154	MISQAPUDJQCPOO-HNNXBMFYSA-N	298.430	5.178	0	40	CKAB	
CC(C)=CCC/C(C)=C\CC(C)(C)CN1CCCCC1	12656639	GBAJOZSDDXKZJQ-PDGQHHTCSA-N	277.496	5.581	0	40	CKAB	biogenic
c1ccc(-c2cc3c4c(cccc4c2)-c2ccccc2-3)cc1	98043876	JFNJAZGGEAAZNG-UHFFFAOYSA-N	278.354	6.154	0	40	CKAB	
Cc1cc2c(cc1C)CN(c1cc(Cl)cc(Cl)c1)C2	559661	GANDOXZLLKLAQB-UHFFFAOYSA-N	292.209	5.130	0	40	CKAB	
CC[C@H](c1ccccc1)[C@@H](CC)c1ccc(O)cc1	1608984	DCPFFPJQACSWPX-MSOLQXFVSA-N	254.373	5.080	0	40	CKAB	in-vitro
Cc1ccc(Cl)cc1NCc1cccc(OC(C)C)c1	19738090	AFURYTCCPVIEIY-UHFFFAOYSA-N	289.806	5.048	0	40	CKAB	
Cc1ccc(-c2cc(-c3ccncc3)nc3ccccc23)cc1	65532252	IYGKRJZSQVHRBJ-UHFFFAOYSA-N	296.373	5.272	0	40	CKAB	
CC(=O)c1ccccc1[C@@H](C)c1ccc(C)c2ccccc12	6486948	JJFRMKWAMTZIAX-OAHLLOKOSA-N	288.390	5.503	0	40	CKAB	
c1ccc(C2C(c3ccccc3)C2c2ccccc2)cc1	49992049	SWBZWABPZJLYBW-UHFFFAOYSA-N	270.375	5.351	0	40	CKAB	
Cc1cc(C)c2nc(-c3cccc(Cl)c3)sc2c1	73635559	CSWIHPZUNYWXFZ-UHFFFAOYSA-N	273.788	5.234	0	40	CKAB	
CCCCCCc1ccc(C(=O)Cc2cccs2)cc1	575357648	VIUWSPPAALAMME-UHFFFAOYSA-N	286.440	5.296	0	40	CKAB	
CC(C)(C)Oc1cc(F)c(C(C)(C)C)cc1C(C)(C)C	1713132	ZXZUMUBUDNGAPX-UHFFFAOYSA-N	280.427	5.598	0	40	CKAB	
FC(F)=C(c1ccc(F)cc1)c1ccc(Cl)cc1	66055348	HKLGQGJONAEFDI-UHFFFAOYSA-N	268.665	5.135	0	40	CKAB	
Cc1cc(C)c2nc(-c3ccc(C(C)(C)C)cc3)sc2c1	73635509	JGVGKHOMOLVURU-UHFFFAOYSA-N	295.451	5.878	0	40	CKAB	
Cc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1Cl	216761547	PRNSQQGPUJIVKQ-UHFFFAOYSA-N	293.753	5.610	0	40	CKAB	
CC(C)CC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C	575242619	BAVMFGACELILLW-UHFFFAOYSA-N	288.475	6.286	0	40	CKAB	
Cc1c(-c2ccccc2)sc2ccc(Cl)cc12	339168	MXKUVSBIGQHGEA-UHFFFAOYSA-N	258.773	5.530	0	40	CKAB	
CC(C)c1ccccc1NC(=O)Nc1cccc(Cl)c1	5384803	ZMFHHWZHZQMZNO-UHFFFAOYSA-N	288.778	5.107	0	40	CKAB	
C/C=C\CSCCCCCCSC/C=C\C	17312904	LSYRDOIWGLXAIW-GLIMQPGKSA-N	258.496	5.165	0	40	CKAB	
Cc1cc(Nc2ccc(C(C)(C)C)cc2)nc2ccccc12	40400832	CDXDEAJNMMQCOQ-UHFFFAOYSA-N	290.410	5.584	0	40	CKAB	
C[Si](C)(C)[C@@H]1[C@@H]2CCCC[C@H]2[C@H]2CCCC[C@H]21	263605326	PPHPTPAEMBEPSN-JKJDWNRSSA-N	250.502	5.321	0	40	CKAB	
CCCC[C@@H](/C=C/c1ccc2ccccc2n1)CC	1555496	BSFNHJSMFAEMEH-FQNOHDAGSA-N	253.389	5.464	0	40	CKAB	
CCCCCCC1(/C=C/c2ccccc2Cl)OCCO1	1565031	QGKVIMQRLAJVJU-ZRDIBKRKSA-N	294.822	5.067	0	40	CKAB	
c1ccc2c3c(ccc2c1)Cc1ccc2ccccc2c1O3	1715121	FTSHLONLDOJXSG-UHFFFAOYSA-N	282.342	5.690	0	40	CKAB	
C(=C/c1ccc(-c2ccccc2)cc1)\c1ccccc1	2022118	RTCXQMFXAWOHKN-VAWYXSNFSA-N	256.348	5.524	0	40	CKAB	
COC(=O)CCCCCCCCCCCCC(C)C	4557092	WAKCWJNDXBPEBP-UHFFFAOYSA-N	270.457	5.497	0	40	CKAB	biogenic
Cc1ccc(-c2csc(/C=C/c3sccc3C)n2)cc1	5851127	JIEITPCOKPGQJC-BQYQJAHWSA-N	297.448	5.659	0	40	CKAB	
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OC	33842185	DVWSXZIHSUZZKJ-JSIPCRQOSA-N	292.463	5.749	0	40	CKAB	
Clc1ccccc1CSc1nc2ccccc2s1	120910	DCCWKNGCDFVVBA-UHFFFAOYSA-N	291.828	5.242	0	40	CKAB	
Cc1cccc2c1N[C@@H](c1ccc(Cl)cc1)C[C@H]2C	4063392	QHOSFXPJZQQGHV-MLGOLLRUSA-N	271.791	5.309	0	40	CKAB	
CCSC(SCC)c1ccc2cccc-2cc1	7078391	KXLDUMMMOZAWQR-UHFFFAOYSA-N	262.443	5.296	0	40	CKAB	
Nc1cc(Cl)ccc1Oc1ccc(-c2ccccc2)cc1	14629403	YSYLSRIOOJRRPV-UHFFFAOYSA-N	295.769	5.382	0	40	CKAB	
C1CC[C@@H]2CC[C@H]3[C@@H](C[C@@H]4[C@H]5CCCC[C@@H]5CC[C@@H]34)[C@H]2C1	90755088	AXAQHVIIZMRCDU-CCOGIYSMSA-N	286.503	6.055	0	40	CKAB	
C1=C2[C@@H]3CCCC[C@@H]3OC3(CCCCC3)[C@H]2CCC1	4817611	IMFLUMXQDKOHDN-ULQDDVLXSA-N	260.421	5.005	0	40	CKAB	biogenic
CCCCCC[Si](N)(CCCCCC)CCCCCC	197110354	CLXKCQAPIYZOJI-UHFFFAOYSA-N	299.619	6.632	0	40	CKAB	
Clc1cccc(CSc2cccc3ccccc23)c1	409177258	FYEVSLIONJZHOT-UHFFFAOYSA-N	284.811	5.786	0	40	CKAB	
CC1=C(c2ccccc2)[C@H](c2ccccc2)c2ccccc21	1692705	CNBFGOMXGAODCZ-JOCHJYFZSA-N	282.386	5.763	0	40	CKAB	
CCCCc1ccc(C(=O)[C@@H]2C[C@@H]2c2ccccc2)cc1	2267962	MOUUZTMYQKAKPA-RTBURBONSA-N	278.395	5.016	0	40	CKAB	
CC1=CC(c2ccccc2)(c2ccccc2)c2ccccc21	104149321	HKBBYVFZIDOKNB-UHFFFAOYSA-N	282.386	5.438	0	40	CKAB	
FC(F)c1cccc(-c2cccc(C(F)(F)F)c2)c1	1857793749	DAAYBFHTJZGDTM-UHFFFAOYSA-N	272.216	5.310	0	40	CKAB	
Cc1ccc(-c2ccccc2)cc1CC(Cl)(Cl)Cl	1602113	BLNVDSQUOQLRFS-UHFFFAOYSA-N	299.628	5.575	0	40	CKAB	
CCCCC[C@H]1C(C)=CC(C)=C(C)[C@]1(C)CN(C)C	1664091	YLOGIFGKMDRCKI-ROUUACIJSA-N	263.469	5.047	0	40	CKAB	
CCCC[C@H](CC)C(=O)Nc1ccc(Cl)cc1Cl	5467512	SGYCFNQTXGPLBK-JTQLQIEISA-N	288.218	5.148	0	40	CKAB	
CCCCC[C@@H](CC)OC(=O)CCCCCC(C)C	59263938	RUTKMMVOGBZDPN-MRXNPFEDSA-N	270.457	5.495	0	40	CKAB	
CC(C)[C@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@]32OC4)C1	104381737	YXIFRNHSLPUICT-ROMHJBHXSA-N	290.491	5.434	0	40	CKAB	
c1ccc(CSC(c2ccccc2)c2ccccc2)cc1	1681587	HEARSPZHWOTBRO-UHFFFAOYSA-N	290.431	5.709	0	40	CKAB	
C[C@@H](Sc1nc2ccccc2[nH]1)c1ccccc1Cl	6039075	MMLFGMPNOWQGMT-SNVBAGLBSA-N	288.803	5.070	0	40	CKAB	
CCC(CC=C(C)C)(CC=C(C)C)c1ccncc1	13162902	SWAIWDWUIKIUQZ-UHFFFAOYSA-N	257.421	5.442	0	40	CKAB	
CC(C)CCCCCCCCc1cccc(O)c1C(=O)O	14489739	GTFMLRZLGJZNBV-UHFFFAOYSA-N	292.419	5.020	0	40	CKAB	in-vitro
c1ccc(CN(C2CCCCC2)C2CCCCC2)cc1	34578527	YBRDZPZRORRPDZ-UHFFFAOYSA-N	271.448	5.154	0	40	CKAB	
FC(F)(F)c1cc(Cl)ccc1-c1ccccc1	112734278	ACFVDKNMQJPXAO-UHFFFAOYSA-N	256.654	5.026	0	40	CKAB	
C[C@]12CCCC[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(C)O	118917015	YRLBWYBAALVUGC-IJMQKCTASA-N	290.491	5.170	0	40	CKAB	
CCc1cc(C(=O)CCC2CCCC2)ccc1Cl	575358769	DPNWKCDEWOBRGX-UHFFFAOYSA-N	264.796	5.056	0	40	CKAB	
CC(C)c1cc2c(c3c1C(=O)CC3)C(C)(C)CCC2(C)C	1868464	IQBPIKKUYWDBLV-UHFFFAOYSA-N	284.443	5.288	0	40	CKAB	
Oc1ccc(C2(c3ccc(Cl)cc3)CCCCC2)cc1	2700143	BMWFIVRSEYNWDF-UHFFFAOYSA-N	286.802	5.296	0	40	CKAB	
CC[C@@H](C)c1ccc(CSc2nc3ccccc3[nH]2)cc1	31903424	DUEISSADQQGZIN-CYBMUJFWSA-N	296.439	5.369	0	40	CKAB	
C[C@@H](CCCC[C@@H](C)CC(C)(C)C)CC(C)(C)C	90767116	NJOPDRPUVCALJM-IYBDPMFKSA-N	254.502	6.691	0	40	CKAB	
Cc1cc(C)cc(C(=C(F)F)c2ccc(Cl)cc2)c1	66055349	KELLBCOWQFVJLS-UHFFFAOYSA-N	278.729	5.613	0	40	CKAB	
CC1=C[C@H](OC(=O)Nc2ccc(Cl)cc2)CC(C)(C)C1	7987447	MXINETMUZPPKHR-AWEZNQCLSA-N	293.794	5.023	0	40	CKAB	
c1ccc(-c2ccc(C3=N[C@H](c4ccccc4)CC3)[nH]2)cc1	104183473	ZTJKEKRAMVCXNG-SFHVURJKSA-N	286.378	5.006	0	40	CKAB	
CCOc1c(Cl)cc(CNc2ccccc2)cc1Cl	106979338	WLYWQPCDEIKLOV-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
COc1ccc(Oc2ccc(-c3ccccc3)cc2)cc1	1686669	WQVCBGQTRZYMGJ-UHFFFAOYSA-N	276.335	5.155	0	40	CKAB	
Clc1ccc(-c2cc(Cl)c(Cl)cc2Cl)cc1	2526168	TULCXSBAPHCWCF-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
Cc1ccc(Sc2cc(C)c3cc(Cl)ccc3n2)cc1	4052460	FCXALGKHOYWYIV-UHFFFAOYSA-N	299.826	5.656	0	40	CKAB	
CCCCCC1CCC(c2ccc(-n3cccc3)cc2)CC1	4053523	APIPQLCXMNCUMS-UHFFFAOYSA-N	295.470	6.331	0	40	CKAB	
Cc1ccc2c3c1CC[C@H]3c1ccc3ccccc3c1C2	95827118	AQXNFOVKBFAVBE-IBGZPJMESA-N	270.375	5.131	0	40	CKAB	in-vitro
CCc1ccc(-c2ccc([C@H]3CC[C@H](CC)CC3)cc2)cc1	100003598	NEAGSXDGULBVPX-PUZFROQSSA-N	292.466	6.600	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)[C@H](C)CCC)cc2)cc1	575358998	MWZLHAUTCDBTIK-MRXNPFEDSA-N	294.438	5.925	0	40	CKAB	
c1ccc(Oc2cccc(CSc3ccccn3)c2)cc1	312509	AGTNDPBJBCLMSU-UHFFFAOYSA-N	293.391	5.166	0	40	CKAB	
CC1=NN(c2ccccc2)[C@@H]2CCCCCCCCCC[C@@H]12	4184482	RUBRHRJZIMUAPN-VQTJNVASSA-N	298.474	5.782	0	40	CKAB	
CCCC[C@H](CC)CC[C@@H](CCC(CC)CC)OC=O	4429257	GAUMUXGXUUTDKB-ZWKOTPCHSA-N	284.484	5.741	0	40	CKAB	
Fc1ccc([C@H]2O[C@@H]3CCCC[C@@H]3c3sccc32)cc1	17724606	DVSSQOIOQHAJIM-NUEKZKHPSA-N	288.387	5.033	0	40	CKAB	
Sc1cc2c(c3ccccc13)Nc1ccccc1S2	31750343	GYMRIRBDPIBSFF-UHFFFAOYSA-N	281.405	5.337	0	40	CKAB	
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](O)[C@@]3(C)CC[C@]21C3	100742140	BLLVZMLLNFFOKV-CARQVRACSA-N	290.491	5.170	0	40	CKAB	biogenic
CCCCSCC(=O)c1ccc(-c2ccccc2)cc1	16639384	PGDIFJRRLYPRAN-UHFFFAOYSA-N	284.424	5.070	0	40	CKAB	
Cc1cccc2nc(-c3ccc(-c4ccccc4)cc3)oc12	73638589	IEHGYWSTKSSMPV-UHFFFAOYSA-N	285.346	5.470	0	40	CKAB	
Cc1cc([C@@H]2C[C@@H]3CC[C@@H]2C3)c(O)c([C@@H]2C[C@@H]3CC[C@@H]2C3)c1	100038802	AXOHAQBXUBUNOQ-TYENPDHQSA-N	296.454	5.508	0	40	CKAB	
O=C(CCC1CCCC1)c1cc(Cl)cc(F)c1Cl	575360556	JUVFHPUUSJVVDE-UHFFFAOYSA-N	289.177	5.286	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cccc(C(F)(F)F)c1C	575360840	NKJSVDUXIDPHPZ-GFCCVEGCSA-N	286.337	5.413	0	40	CKAB	
Cc1c(Cl)ccc2c(N[C@H]3CCCC[C@H]3C)ccnc12	145932	QMCWLUAXZSFFEV-ABAIWWIYSA-N	288.822	5.187	0	40	CKAB	
CC1=CC(C)(C)N(Cc2ccccc2)c2cc(C)ccc21	969537	NKTBBJDJAOIPIL-UHFFFAOYSA-N	277.411	5.197	0	40	CKAB	
Cc1ccc([C@H]2C3=C(CCCC3)Oc3ccccc32)cc1	975678	ZMJOKWUJRVRRIN-HXUWFJFHSA-N	276.379	5.347	0	40	CKAB	
CCCC[C@H](CC)C(=O)Nc1cccc(Cl)c1Cl	2057698	HRFLCTWOAABRNZ-JTQLQIEISA-N	288.218	5.148	0	40	CKAB	
CC[C@@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	4582937	CVPIIXFZNPKANT-SLFFLAALSA-N	298.555	6.587	0	40	CKAB	
CCCC/C=C/CCCCCCCCOC(C)=O	5509985	XXPBOEBNDHAAQH-VOTSOKGWSA-N	254.414	5.027	0	40	CKAB	in-vitro
Clc1ccc(SCc2cccc(Cl)c2)cc1	5944211	ZOWHJXXCGLUDOQ-UHFFFAOYSA-N	269.196	5.286	0	40	CKAB	
CCCC/C=C\CCCCCCCCCCOC(C)=O	33840850	BTKXLQSCEOHKTF-SREVYHEPSA-N	282.468	5.807	0	40	CKAB	in-vitro
CC[C@@H](C(=O)c1c(C)c(C)cc(C)c1C)c1ccccc1	37353683	GUHZBEMWFCTSFA-GOSISDBHSA-N	280.411	5.297	0	40	CKAB	
Cc1cc2[nH]c(-c3cccc4ccccc34)nc2cc1Cl	73639186	AUPKBLUPXKCFQJ-UHFFFAOYSA-N	292.769	5.345	0	40	CKAB	
CC1(C)c2ccccc2Nc2c1ccc1ccccc21	16605550	INOUGZANPPSCPQ-UHFFFAOYSA-N	259.352	5.223	0	40	CKAB	
Cc1ccc2nc(-c3ccc(Cl)cc3Cl)sc2c1	45923490	IYKUACMPTBPDSO-UHFFFAOYSA-N	294.206	5.579	0	40	CKAB	
C(=C\c1ccccc1)\CCCC/C=C\c1ccccc1	95611747	MBFKHUMXHSOEGX-PVRNWPCDSA-N	262.396	5.974	0	40	CKAB	
Clc1cc(/C=C/c2ccccc2)c2ccccc2n1	1705858	VLBJXKYNRYYCAO-ZHACJKMWSA-N	265.743	5.059	0	40	CKAB	
CCC[C@@H]1O[C@@H](c2ccc(C(C)C)cc2)OC[C@H]1CC	4429877	BKNVHKFSURYFHJ-JLSDUUJJSA-N	276.420	5.050	0	40	CKAB	
CC(C)(C)c1cc(C(=O)C(F)(F)F)cc(C(C)(C)C)c1	43505039	DUSMLPDDFMTMFI-UHFFFAOYSA-N	286.337	5.027	0	40	CKAB	
Cc1cc(C)c(/C=C\c2c(C)cc(C)cc2C)c(C)c1	104111977	IIBQILWKZYGYRQ-FPLPWBNLSA-N	264.412	5.708	0	40	CKAB	
C1CCC2(CC1)O[C@@H]1CCCCC1=C1CCCC[C@H]12	1323008	HFAFSBSMYZFCGB-IAGOWNOFSA-N	260.421	5.149	0	40	CKAB	
Cc1ccc(-c2nc3c(ccc4ccccc43)o2)c(Cl)c1	216761482	VQUDAGAPRFZFMQ-UHFFFAOYSA-N	293.753	5.610	0	40	CKAB	
CC[C@@H](C(=O)c1ccc(C)c(Cl)c1)c1ccccc1	231997282	CFJUOMDZGVKCAA-OAHLLOKOSA-N	272.775	5.025	0	40	CKAB	
CCSc1ccc(C(=O)[C@@H](CC)c2ccccc2)cc1	575357629	PHQBUJAEKBMCFC-KRWDZBQOSA-N	284.424	5.175	0	40	CKAB	
Clc1ccc2c(c1)Cc1cc(Cl)cc(Cl)c1-2	1698863	MXDREDYHROHHGJ-UHFFFAOYSA-N	269.558	5.218	0	40	CKAB	in-vitro
Cc1ccccc1CCC(=O)c1cccc(Cl)c1Cl	2516397	FQPULZHOPBINOH-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
CCCCn1c(-c2ccc(C)cc2)cc2c1C[C@@H](C)CC2=O	2561617	DNUNTIVWUSGPGI-OAHLLOKOSA-N	295.426	5.029	0	40	CKAB	
O=C(CCC1CCCCC1)Nc1ccccc1C(F)(F)F	5679334	WACKTEYFXPXWGT-UHFFFAOYSA-N	299.336	5.004	0	40	CKAB	
CC(=O)c1ccc(N(c2ccccc2)c2ccccc2)s1	16321978	DPKWVJIXTKYKGP-UHFFFAOYSA-N	293.391	5.421	0	40	CKAB	
Cc1cccc2sc(-c3ccc(Cl)cc3Cl)nc12	45946772	XXEOQBJPYUKKEL-UHFFFAOYSA-N	294.206	5.579	0	40	CKAB	
Cc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1Cl	231997058	YAKUXJKOZVKWRA-LLVKDONJSA-N	266.812	5.294	0	40	CKAB	
CCCCCCNc1ccc2c(c1)Cc1ccccc1-2	1724416	UUXQKLKLPCUSAP-UHFFFAOYSA-N	265.400	5.250	0	40	CKAB	
Cc1ccc([C@@H](Cc2ccccc2)N2CCC[C@H](C)C2)cc1	4777730	SKULHEJZROBCCG-GHTZIAJQSA-N	293.454	5.011	0	40	CKAB	
Cc1cccc([C@@H](c2ccccc2)c2ccc(C)o2)c1	5548614	USPONXXQGFBKSR-LJQANCHMSA-N	262.352	5.077	0	40	CKAB	biogenic
Cc1ccc(NC(=S)Nc2ccccc2C(C)(C)C)cc1	6966310	JLIZHFDQVQCQDX-UHFFFAOYSA-N	298.455	5.101	0	40	CKAB	
C1=C[C@@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21	49581137	ZWNSTLVIVXZVBW-JOCHJYFZSA-N	282.386	5.707	0	40	CKAB	in-vitro
CCCC(CCC)C(=O)c1cc(F)cc(C(F)(F)F)c1	575361242	VGOHFZJGFOKSJF-UHFFFAOYSA-N	290.300	5.244	0	40	CKAB	
Cc1[nH]c2ccccc2c1/C=C/c1c[nH]c2ccccc12	1691944	MWUSBNUEGJCYFM-ZHACJKMWSA-N	272.351	5.128	0	40	CKAB	
C[C@H]1CCC[C@H](CCN(C)CCC2CCCCC2)CC1	4691803	BUWZYKRKXQGJFH-HKUYNNGSSA-N	279.512	5.495	0	40	CKAB	
FC(F)Oc1ccc(/C=C/c2ccc3ccccc3n2)cc1	6830380	KSEQNZYRRQBZMM-WEVVVXLNSA-N	297.304	5.007	0	40	CKAB	
Cc1cc(Oc2ccccc2-c2ccccc2)ccc1N	14630815	XDBMSBFKZAWFAV-UHFFFAOYSA-N	275.351	5.037	0	40	CKAB	
FC(F)(F)c1cccc(-c2ccc(Cl)cc2)c1	71792293	CPGZLADHPMVMSP-UHFFFAOYSA-N	256.654	5.026	0	40	CKAB	
CCCCC/C=C(/I)CCCCC	95611765	YIGARCDREOEKFA-VAWYXSNFSA-N	294.220	5.466	0	40	CKAB	
O=C(c1cc2ccccc2o1)c1cc(Cl)sc1Cl	11157581	ZPCIDCXRKTYUFU-UHFFFAOYSA-N	297.162	5.032	0	40	CKAB	
CC12[C@H]3CC(C[C@H]31)[C@]2(C)CC[C@]1(C)C2C[C@H]3[C@@H](C2)C31C	100646539	LZOMLKUFFPIQPT-MSUFLQBGSA-N	270.460	5.131	0	40	CKAB	
FC(F)C(F)(F)N1c2ccccc2Sc2ccccc21	1638830	NCFCNCQPPGSKGS-UHFFFAOYSA-N	299.292	5.147	0	40	CKAB	
CC[C@H](c1cc(C)c(O)c(C)c1)[C@@H](CC)c1ccc(O)cc1	1666991	LFDWPAGUFRPUIH-RBUKOAKNSA-N	298.426	5.402	0	40	CKAB	
CCCCc1nc2ccccc2n1Cc1cc(C)ccc1C	5545681	FQOCKPLVJGQYFT-UHFFFAOYSA-N	292.426	5.044	0	40	CKAB	
Fc1ccccc1CSc1ccc2ccccc2c1	71234020	ADNMGDLBYDQEJC-UHFFFAOYSA-N	268.356	5.271	0	40	CKAB	
Cc1ccccc1-c1nc2cc(Cl)cc(Cl)c2o1	73639656	UUTDSQWZRGUKGN-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
CC[C@H](C(=O)c1ccc(Cl)cc1C)c1ccccc1	575357909	GWRHJYJUACRHAD-HNNXBMFYSA-N	272.775	5.025	0	40	CKAB	
CCCCCc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1	575359095	SHLIZDRMWRMVRA-INIZCTEOSA-N	288.475	6.064	0	40	CKAB	
CSc1ccccc1CSc1ccc(Cl)cc1	1397953	WYTSXXPMBSCNKR-UHFFFAOYSA-N	280.845	5.354	0	40	CKAB	
O=C(c1ccccc1)c1[nH]c2ccccc2c1-c1ccccc1	1730241	DTNZSJNPKURNQP-UHFFFAOYSA-N	297.357	5.066	0	40	CKAB	
Clc1ccccc1-c1nc2c(ccc3ccccc32)o1	16526144	WCLJNLJJPWYMOQ-UHFFFAOYSA-N	279.726	5.301	0	40	CKAB	
C/C(Cl)=C/Cc1c(C)nc2c(C)cccc2c1Cl	17264663	OBKWIBRAARZFHK-YFHOEESVSA-N	280.198	5.190	0	40	CKAB	
CC[C@@H](C(=O)c1cccc(C(F)(F)F)c1)c1ccccc1	165234108	RBLVMZSAKKBJKG-OAHLLOKOSA-N	292.300	5.082	0	40	CKAB	
CC[C@H](C(=O)c1c(C)c(C)c(C)c(C)c1C)c1ccccc1	314504483	RDDLUAMPLAGSKD-IBGZPJMESA-N	294.438	5.605	0	40	CKAB	
Clc1ccc(-c2cc(Cl)ccc2Cl)c(Cl)c1	2526156	ZWPVHELAQPIZHO-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic,in-vitro
C[C@]12CCC(=O)C[C@H]1CCC1=C2CC[C@@]2(C)CCC[C@H]12	3844094	QMFWDGUJJCDOQG-AZFSHXRASA-N	272.432	5.053	0	40	CKAB	biogenic
CCCC/C=C\CCCCCCCCCCCC(=O)O	5260741	BDLLSHRIFPDGQB-WAYWQWQTSA-N	282.468	6.109	0	40	CKAB	in-vitro
S=c1scc(-c2ccc3ccccc3c2)s1	14628815	HNIXPUBYMFMJTB-UHFFFAOYSA-N	260.408	5.359	0	40	CKAB	
Cc1cc(C)c2oc(-c3ccc(C)c(Cl)c3)nc2c1	16346906	QJAOQPLQVSUZDL-UHFFFAOYSA-N	271.747	5.073	0	40	CKAB	
C/C1=C/CC/C(C)=C/C[C@@H](C(C)(C)O)CC/C(C)=C\CC1	169371120	ZJWQYSDAWSDJRA-NSOSCZLJSA-N	290.491	5.957	0	40	CKAB	biogenic,in-vitro
c1ccc(-c2nc(-c3ccco3)[nH]c2-c2ccccc2)cc1	325294	MJPCBPHRCHYZRH-UHFFFAOYSA-N	286.334	5.004	0	40	CKAB	
Cc1cc(OC(=O)C2CCCCC2)c(C(C)C)cc1Cl	384146	AIVDBCZYVFJRBV-UHFFFAOYSA-N	294.822	5.258	0	40	CKAB	
CC(C)(C)C1(C)c2ccccc2Nc2ccccc21	38337750	MDNRNXVCCCNNMZ-UHFFFAOYSA-N	251.373	5.096	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)C3CCCC3)cc2)cc1	575358856	HBMWVVPQACUNHJ-UHFFFAOYSA-N	292.422	5.679	0	40	CKAB	
O=C(O[C@H]1CCC/C=C\CCCC1)c1ccc(Cl)cc1	4990596	LYSUNADPOLHCLA-AIMAZDRCSA-N	292.806	5.166	0	40	CKAB	
Cc1cc(C)c(C(=O)c2cc3cc(Cl)ccc3o2)c(C)c1	20362826	BRMSSCIKKZQKGB-UHFFFAOYSA-N	298.769	5.242	0	40	CKAB	
CC(C)[C@H]1CC[C@H]2[C@H](CC[C@H]3[C@](C)(CN)CCC[C@]23C)C1	33904844	XFTYNVYVQAMCAC-DWIKVQACSA-N	291.523	5.240	0	40	CKAB	
Cc1ccc(-c2nc(Nc3ccc(F)cc3)sc2C)cc1	35167047	VBYYITYXVXYDMS-UHFFFAOYSA-N	298.386	5.310	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1c(C)c(C)c(C)c(C)c1C	110170931	QYVZZIRNQQECCJ-QGZVFWFLSA-N	274.448	5.628	0	40	CKAB	
Clc1ccc(-c2cccc(Cl)c2Cl)cc1	2007784	ZMHWQAHZKUPENF-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	biogenic
O=C(CCCCCC1CCCCC1)OC1CCCCC1	1566589	GGHRMOUQTLLYKI-UHFFFAOYSA-N	280.452	5.393	0	40	CKAB	
Cc1ccc(C(C)C)c(Oc2cc(C)ccc2C(C)C)c1	1610589	YCUFSWSSTPKFHC-UHFFFAOYSA-N	282.427	6.343	0	40	CKAB	
O[C@H](c1ccc(Cl)cc1)c1ccc(-c2ccccc2)cc1	32264225	NUUZDNDLESRXKN-IBGZPJMESA-N	294.781	5.089	0	40	CKAB	
Cc1cc2nc(-c3cc(Cl)ccc3Cl)oc2cc1C	73639941	SGPQVMIFZKDJBR-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
Clc1cccc(-c2cc(-c3cc4ccccc4o3)on2)c1	216698426	VEKWVGZPYJNEPZ-UHFFFAOYSA-N	295.725	5.408	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)[C@H](C)CC)cc2)cc1	575358790	DFDLJCNVQCPVFF-OAHLLOKOSA-N	280.411	5.535	0	40	CKAB	
C/C(Cl)=C\Cc1c(C)nc2c(C)cccc2c1Cl	342965	OBKWIBRAARZFHK-JXMROGBWSA-N	280.198	5.190	0	40	CKAB	
CCCCN(CCCC)Cc1cc(C)c(C)cc1C	1591911	UPXQZNLJYGISAT-UHFFFAOYSA-N	261.453	5.014	0	40	CKAB	
C[C@@H](NCc1ccc(-c2ccccc2)cc1)c1ccccc1	8535337	ZPDBGUNITLRZKO-QGZVFWFLSA-N	287.406	5.204	0	40	CKAB	
c1ccc2c(-c3csc4ccccc34)csc2c1	19800855	LVQWXEXMVVHYKU-UHFFFAOYSA-N	266.390	5.783	0	40	CKAB	
CC(C)(C)n1cc2ccc3cn(C(C)(C)C)cc3c2c1	71256553	NXSHDHMQZIAMNI-UHFFFAOYSA-N	268.404	5.106	0	40	CKAB	
C1C[C@H]2C[C@@H]([C@H]3C[C@@H]4CC[C@H]5CC[C@H]3[C@H]54)[C@H]3CC[C@H]1[C@@H]23	71785683	CQRFEJAMJYVOIJ-VKYUFMHNSA-N	270.460	5.131	0	40	CKAB	
CC1(C)c2ccc(Br)cc2C(C)(C)C1(C)C	95611787	FECNLRGSKHAKIM-UHFFFAOYSA-N	281.237	5.044	0	40	CKAB	
Cc1ccc(Cl)cc1-c1cccc(Br)c1	95730472	CGCKQYIBZLGXKT-UHFFFAOYSA-N	281.580	5.078	0	40	CKAB	
Fc1ccc(CSc2ccc(Cl)c(F)c2)cc1F	95733422	GMEXUZNUGCBALL-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
Oc1ccc(-c2ccc(O)c3ccccc23)c2ccccc12	1507535	VSFRAZDVMIDFOM-UHFFFAOYSA-N	286.330	5.071	0	40	CKAB	
Cc1ccc2nc(-c3ccc4ccccc4c3)sc2c1	38189823	SBQYNXDKGZBGEQ-UHFFFAOYSA-N	275.376	5.425	0	40	CKAB	
Clc1cccc2sc(-c3cccc4ccccc34)nc12	45920893	QODNHRCTAJSTCK-UHFFFAOYSA-N	295.794	5.770	0	40	CKAB	
CC1=C(/C=C/C(C)=C/C=C\[C@H](C)CCO)C(C)(C)CCC1	96031446	OVBOQVAIYMSUDT-HPJHVPKSSA-N	288.475	5.590	0	40	CKAB	in-vitro
c1ccc(-c2cc3scc(-c4ccccc4)n3c2)cc1	386978	OVPZCIWZZPOYLC-UHFFFAOYSA-N	275.376	5.335	0	40	CKAB	
CCCCc1nc(C)cc2c1sc1ccc(C)cc12	2394769	VGWSDLNEGQWWCR-UHFFFAOYSA-N	269.413	5.409	0	40	CKAB	
Cc1ccc2c(c1)[C@@H]1CCC(C)(C)C3=CC(C)(C)[C@@H](N2)[C@]31C	4601240	RHSCLTRBUNHRHG-KLHJMIIUSA-N	295.470	5.665	0	40	CKAB	
CC(C)CC[C@@H](CCN[C@H](C)c1ccccc1)c1ccco1	5268351	FTVXPLWEAUXBLY-MJGOQNOKSA-N	299.458	5.540	0	40	CKAB	
CCCC[C@@H](CC)COC(=O)C[C@H](C)CC(C)(C)C	5821791	LCVHZNSIAYNAGX-LSDHHAIUSA-N	270.457	5.208	0	40	CKAB	
CC(C)(C)C1CCC(OC(=S)Nc2ccccc2)CC1	6707989	MNIVHFDMVMTBIP-UHFFFAOYSA-N	291.460	5.005	0	40	CKAB	
Cc1oc2cc3oc(=S)c4c(c3cc2c1C)CCC4	13692991	UPWLRYBNILJFDG-UHFFFAOYSA-N	270.353	5.014	0	40	CKAB	
CCC[C@@H]1CC[C@@H]2[C@@H](O1)c1cc(Cl)ccc1OC2(C)C	257210402	BULQLFSVNWMECD-XPKDYRNWSA-N	294.822	5.147	0	40	CKAB	
CC(C)c1ccc(CNC2CCCCCCC2)cc1	7009331	PVNWIEWBRHMGLT-UHFFFAOYSA-N	259.437	5.013	0	40	CKAB	
CCCCNc1ccc(OCCC2CCCCC2)cc1	19738562	ZUKJWFCXUUWBRJ-UHFFFAOYSA-N	275.436	5.248	0	40	CKAB	
FC(F)(F)c1coc2ccc(OCc3ccccc3)cc12	98091336	KYEJKAVZVFZLAP-UHFFFAOYSA-N	292.256	5.031	0	40	CKAB	
Cc1ccc(C)c(-c2nc(Nc3ccccc3)sc2C)c1	32158222	ZCQREPVUTNLYNR-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
COc1ccc(-c2c(C)oc3ccc(Cl)cc23)cc1	286989	ITZOOZQAMHRFEH-UHFFFAOYSA-N	272.731	5.070	0	40	CKAB	
CCCCC[C@H](CC)OC(=O)Nc1cccc2ccccc12	1678499	MBYUYWKRELXBFD-INIZCTEOSA-N	299.414	5.747	0	40	CKAB	
Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC[C@@H]2CCCC[C@]21C	245238734	AIBYDQVULQUSCX-LLUDDFSJSA-N	282.471	5.940	0	40	CKAB	
C[C@@]1(c2ccccc2)C(Cl)(Cl)[C@]1(C)c1ccccc1	345374	VTZAYOTUZADAOF-IYBDPMFKSA-N	291.221	5.090	0	40	CKAB	
COC(=O)CCCCCCCCCCCCCCC(C)C	4557074	KDQIFKKWPMBNOH-UHFFFAOYSA-N	298.511	6.277	0	40	CKAB	biogenic
C[C@@H](c1ccc(Cl)cc1)c1ccccc1Cl	1690476	MVWVMBLDBKTOJG-JTQLQIEISA-N	251.156	5.145	0	40	CKAB	biogenic,in-vitro
Clc1ccc(Cl)c(Nc2nc3c(s2)CCCC3)c1	3176973	ZQAOMIKAKKQGMQ-UHFFFAOYSA-N	299.226	5.072	0	40	CKAB	
Cc1cc(=S)oc2c(C)c3occ(C(C)(C)C)c3cc12	11865524	IQNPDNCVOWTJQE-UHFFFAOYSA-N	286.396	5.823	0	40	CKAB	
Cc1cccc2c1N[C@@H]1C(C)(C)C=C3C(C)(C)CC[C@@H]2[C@@]31C	16027797	SGNZMMCMOYKCHQ-KLHJMIIUSA-N	295.470	5.665	0	40	CKAB	
CCCCCCn1c(-c2cccs2)nc2ccccc21	16740574	ABXSWQSDZXDEKY-UHFFFAOYSA-N	284.428	5.345	0	40	CKAB	
Cc1ccc(Cl)cc1Nc1nc2ccccc2s1	20303641	LVLZOHQOULWFOL-UHFFFAOYSA-N	274.776	5.002	0	40	CKAB	
CCCC/C=C\CC/C=C\CCCCCCOC(C)=O	31982684	BXJHOKLLMOYSRQ-QOXWLJPHSA-N	280.452	5.583	0	40	CKAB	
Cc1cccc(-n2c(-c3ccccc3)nc3ccccc32)c1	73739913	MMVSCTYWFQKBCN-UHFFFAOYSA-N	284.362	5.001	0	40	CKAB	
CCCC(CCC)C(=O)c1cccc(Cl)c1Cl	165285509	YRXAJAUZXUDSNK-UHFFFAOYSA-N	273.203	5.393	0	40	CKAB	
COc1ccc2ccccc2c1-c1nc2ccccc2s1	201464364	PVFPKSBSTHVNCR-UHFFFAOYSA-N	291.375	5.125	0	40	CKAB	
Fc1cccc(CSc2cccc3ccccc23)c1	409181453	ARLFGMUMQWMKIU-UHFFFAOYSA-N	268.356	5.271	0	40	CKAB	
CCCC(CCC)C(=O)c1cc(F)c(Cl)c(F)c1	575357484	FRBKCQSVOCHTGA-UHFFFAOYSA-N	274.738	5.017	0	40	CKAB	
C[C@H](c1ccccc1)n1c(CC(C)(C)C)nc2ccccc21	5545651	LJIGQJVJLGLWPJ-OAHLLOKOSA-N	292.426	5.234	0	40	CKAB	
Cc1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1Cl	95916400	BNXKXEFZVIVGTL-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
CCCC(CCC)C(=O)c1ccccc1C(F)(F)F	165446998	OSDZOUWLSNRBHP-UHFFFAOYSA-N	272.310	5.105	0	40	CKAB	
CC(C)CCC[C@H](C)CCCC[C@@H](C)CCCC(C)C	95889685	KKFZXXATNGJPJS-WOJBJXKFSA-N	282.556	7.472	0	40	CKAB	
CCCCCc1ccc([C@H]2CC[C@H](CCC)CC2)cc1	100003689	RSUADYMBPNVXJC-IZAXUBKRSA-N	272.476	6.493	0	40	CKAB	
C1CC[C@@H]2CC[C@@H](CC[C@H]3CC[C@H]4CCCC[C@H]43)[C@H]2C1	141552617	JYIXXMWSMIGVTF-CPPNMTBBSA-N	274.492	6.199	0	40	CKAB	
Clc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1	216914197	DSRVMQRWHBNLSX-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
CC(C)C1(C(C)C)c2ccccc2Nc2ccccc21	38337747	CSQOFSKPGFFPII-UHFFFAOYSA-N	265.400	5.342	0	40	CKAB	
Fc1cc(F)cc(SCc2c(F)cccc2Cl)c1	95733635	XKHWKOGXNZZHRB-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
Cc1cccc(C(=O)c2ccc(Oc3ccccc3)cc2)c1	95917293	BMGNRGNWOJPTPC-UHFFFAOYSA-N	288.346	5.018	0	40	CKAB	
c1ccc2c(c1)O[C@]13CCCC[C@@H]1CC1=C(CCCC1)N23	494318	LZSMCHVZFKNRHN-DNVCBOLYSA-N	281.399	5.004	0	40	CKAB	
Cc1cc(C)c(C(=O)c2c(C)c(C)c(C)c(C)c2C)c(C)c1	1711002	PCQOISDMWNJMCA-UHFFFAOYSA-N	294.438	5.385	0	40	CKAB	
CCCC[C@H](CC)Cc1ccc(Br)s1	98181477	APAWTVKKPNTQRV-JTQLQIEISA-N	275.255	5.270	0	40	CKAB	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@H](O)CCC[C@]12C	137673831	NKZXENWRNSFQDO-WNMLVNRESA-N	278.480	5.048	0	40	CKAB	
Cc1cccc(-c2ccc3c4ccccc4cc-3o2)c1	982029	OXJWYKVPLNIAKL-UHFFFAOYSA-N	258.320	5.513	0	40	CKAB	
O=C(Nc1ccc2ccccc2c1)c1ccc2ccccc2c1	1724508	JRBPULSWJKLSOB-UHFFFAOYSA-N	297.357	5.245	0	40	CKAB	
FC(F)(F)c1c(Cl)c(Cl)cc(Cl)c1Cl	2540404	QMMJWQMCMRUYTG-UHFFFAOYSA-N	283.891	5.319	0	40	CKAB	
CCCCP(=O)(CCCC)Cc1ccccc1OC	3099858	YJXYHOXENPZZSW-UHFFFAOYSA-N	282.364	5.159	0	40	CKAB	biogenic
CC[C@@H](C)CCCCCCCCCCCC(=O)O	4556944	WWASUAHHCLARMF-OAHLLOKOSA-N	256.430	5.408	0	40	CKAB	biogenic,in-vitro
CC(C)CC[C@H](CCN[C@@H](C)c1ccccc1)c1ccco1	5268346	FTVXPLWEAUXBLY-PKOBYXMFSA-N	299.458	5.540	0	40	CKAB	
CCCCCC[C@@H](O)c1ccc2cc3c(cc2c1)CCCC3	5524309	KNQFNJPOTWSOOS-OAQYLSRUSA-N	296.454	5.722	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(Cl)c(C)c1	575357929	JMZBMYCCADQOQM-UHFFFAOYSA-N	252.785	5.048	0	40	CKAB	
Cc1ccc(Cl)c(Nc2ccccc2Br)c1	1857793422	FCEGPBMALPTJJH-UHFFFAOYSA-N	296.595	5.155	0	40	CKAB	
c1ccc(-c2ccc3sc4ccccc4c3c2)cc1	2583643	NCCZPCNIFWBWKC-UHFFFAOYSA-N	260.361	5.722	0	40	CKAB	
C1C[C@@H]2/C(=C3\C[C@H]4CC[C@H]5CC[C@H]3[C@H]54)C[C@H]3CC[C@@H]1[C@@H]23	71785688	AOWHLZZVICSVMV-SICLWJPZSA-N	268.444	5.195	0	40	CKAB	
Cc1cc(C)c2oc(-c3ccc(-c4ccccc4)cc3)nc2c1	73638593	KLFPUAGYWSLQDW-UHFFFAOYSA-N	299.373	5.779	0	40	CKAB	
Fc1ccc(F)c(CSc2ccc(F)c(Cl)c2)c1	95733307	OGIIMZILTXVCDC-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
Cc1ccc(-c2noc(-c3ccc(C)cc3)c2Cl)cc1	13640850	GRTAHCYQQXOVJS-UHFFFAOYSA-N	283.758	5.279	0	40	CKAB	
Fc1ccc(SCc2cccc(Cl)c2F)cc1F	95733560	OQMQANYTIOIJHK-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
O=C(Nc1ccc(Cl)cc1)Sc1ccc(Cl)cc1	5569839	ILDUAECWLJAOCV-UHFFFAOYSA-N	298.194	5.318	0	40	CKAB	
CCCCc1ccn(CCSCC)c1-c1ccccc1	5591188	UGQNAGULYPMSNM-UHFFFAOYSA-N	287.472	5.251	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1c(C)c(C)cc(C)c1C	37353662	OHZVCYDGGXCFSF-MRXNPFEDSA-N	260.421	5.319	0	40	CKAB	
C(/C=C\c1ccccc1)=C1c2ccccc2-c2ccccc21	90751371	FDELSKWIDIUQDN-FLIBITNWSA-N	280.370	5.812	0	40	CKAB	
C[C@@]12CC[C@@H]3[C@H](CC[C@@]4(C)CCC[C@H]34)[C@]1(C)CC[C@@H](O)C2	253617606	XQLKZBNXYQOCOG-PHUPPTAPSA-N	290.491	5.170	0	40	CKAB	
Cc1ccc(Sc2cc(Cl)c(Cl)cc2C)cc1	1593170	XIYSEVKVVZHXQE-UHFFFAOYSA-N	283.223	5.761	0	40	CKAB	
Clc1cccc(-c2cc(Cl)cc(Cl)c2Cl)c1	2566924	DHDBTLFALXRTLB-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	in-vitro
Nc1c(Cl)cc(/C=C2/C=Cc3ccccc32)cc1Cl	16923396	SZRDIKBVYMWOHQ-GHXNOFRVSA-N	288.177	5.143	0	40	CKAB	
CC[C@H](C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1	37354779	NZTZGIPJEFOZSU-SFHVURJKSA-N	280.411	5.361	0	40	CKAB	
Cc1cccc(C(=O)C[C@@H](C)CC(C)(C)C)c1Cl	575361609	XUXIZPJOIFMWAG-LLVKDONJSA-N	266.812	5.294	0	40	CKAB	
C[C@]1(c2ccccc2)C=C(c2ccccc2)Oc2ccccc21	2668858	FSAATPULRYSCDE-JOCHJYFZSA-N	298.385	5.426	0	40	CKAB	
CCCCCCC(=O)CCCCCCCCCCC(=O)O	4403410	OFOWUDSDZLONKT-UHFFFAOYSA-N	298.467	5.512	0	40	CKAB	biogenic,in-vitro
c1ccc([C@@H]2C[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2)cc1	19369910	GUWDVBGTMKIQDY-FDFHNCONSA-N	299.417	5.246	0	40	CKAB	
C/C=C/c1ccc2oc(-c3ccc4c(c3)OCO4)c(C)c2c1	5412897	SFFQJYFGYNAPSW-ONEGZZNKSA-N	292.334	5.170	0	40	CKAB	biogenic,in-vitro
CC(C)c1cccc(Oc2ccc(N)c(C(F)(F)F)c2)c1	14630382	FUPOTLHGTYGNRZ-UHFFFAOYSA-N	295.304	5.203	0	40	CKAB	
Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1Cl	16346914	GIGAPNSGINLAPN-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
Cc1ccc(C)c2c1C1c3ccccc3C2c2ccccc21	49950976	PCGUPPDXVDODQN-UHFFFAOYSA-N	282.386	5.291	0	40	CKAB	
Clc1cccc(-c2ccc(-c3cccc(Cl)c3)cc2)c1	255190365	WUOVKCHHAQYXQX-UHFFFAOYSA-N	299.200	6.327	0	40	CKAB	
C[Si](C)(C)[C@@H]1[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]21	263605328	PPHPTPAEMBEPSN-SUJAAXHWSA-N	250.502	5.321	0	40	CKAB	
CCc1cccc(CC)c1NC(=O)CCC1CCCCC1	484093	NNUQQCZCFWOHCC-UHFFFAOYSA-N	287.447	5.110	0	40	CKAB	
Clc1cccc(CSc2nc3ccccc3s2)c1	484622	CHMIKKFIAPTBCO-UHFFFAOYSA-N	291.828	5.242	0	40	CKAB	biogenic
Cc1nc2ccccc2c(C)c1Sc1ccccc1	6714357	XNYBWKWWCRPKER-UHFFFAOYSA-N	265.381	5.003	0	40	CKAB	
Cc1cc(C)c2oc(-c3cc(Cl)ccc3Cl)nc2c1	16268706	RZYAXCBQIHBNAF-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
Clc1ccc(-c2nc3c(Cl)cccc3[nH]2)cc1Cl	20156715	NSNMEXYCZBDDFD-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
FC(F)(F)CC12C[C@@H]3C[C@H](C1)CC(C(F)(F)F)(C3)C2	196553592	PMAQUQSOPUDKKR-IXBNRNDTSA-N	286.259	5.088	0	40	CKAB	
CC(C)(C)c1ccc2c(c1)Cc1ccc(C(C)(C)C)cc1C2	3174141	IYGFGNZZTHGKMB-UHFFFAOYSA-N	292.466	5.777	0	40	CKAB	
CC1=C[C@@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O1	5416410	YHVOCAQLKYHFHI-IRXDYDNUSA-N	270.759	5.099	0	40	CKAB	
O=C(c1cc2cc(Cl)ccc2o1)c1ccc(Cl)s1	11163103	RKFHOWLCUGDAPQ-UHFFFAOYSA-N	297.162	5.032	0	40	CKAB	
CC(C)c1ccc(NCC2CCCCC2)c(C(F)(F)F)c1	199570932	MYFHVRXICLJQDG-UHFFFAOYSA-N	299.380	5.821	0	40	CKAB	
CC(C)c1cccc(C(=O)C[C@H](C)CC(C)(C)C)c1	575358395	LTJQJOIJUQMZES-AWEZNQCLSA-N	260.421	5.455	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(OC(C)(C)C)cc1	575357858	XIFNQCDNRGWFOH-UHFFFAOYSA-N	276.420	5.263	0	40	CKAB	
Clc1cc(-c2ccccc2)c(Cl)c(Cl)c1Cl	2077484	HLQDGCWIOSOMDP-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic,in-vitro
c1ccc(-c2nc(C34CC5CC(CC(C5)C3)C4)cs2)cc1	4185956	HZBHWQXEAKUKLU-UHFFFAOYSA-N	295.451	5.278	0	40	CKAB	
Cc1cccc(Nc2nc(-c3ccccc3)c(C)s2)c1C	5740592	VCEDDJFXFZCXJE-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
CCCCC[C@@H](CCc1ccccc1)c1ccccc1	59159089	VYDMDTJAGDKCFU-FQEVSTJZSA-N	266.428	5.983	0	40	CKAB	
Clc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)o2)c1	85345288	SYWHKDSGBUCFSM-UHFFFAOYSA-N	294.741	5.143	0	40	CKAB	
CC(C)CC1[C@@](C)(c2ccccc2)C[C@@]1(C)c1ccccc1	1596200	QQSAMJORKJIDEW-FRIKZZABSA-N	292.466	5.968	0	40	CKAB	
CC(C)c1c(Cl)cc(C(C)(C)C)c(O)c1Cl	1661507	FFUCKRWXWRUCQM-UHFFFAOYSA-N	261.192	5.120	0	40	CKAB	
Clc1ccc2c(Cl)cc(-c3ccccc3)nc2c1	1706871	PCHBNMXAFNHKRD-UHFFFAOYSA-N	274.150	5.209	0	40	CKAB	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@H](C)CCC[C@]21C	86047423	DAYLDISWSXEJLN-BJZITVGISA-N	256.433	5.450	0	40	CKAB	
CC[C@](C)(O)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C	111421023	SAHYANTVORDRQI-MDFPBUSTSA-N	292.507	6.347	0	40	CKAB	
FC(F)(F)Sc1ccc2c(Cl)csc2c1	228940048	ZJFWCCINOYCIDK-UHFFFAOYSA-N	268.712	5.167	0	40	CKAB	
CC1(C)CC(/C=C/c2cccs2)=Nc2ccccc2S1	5020790	JVDPQOBKOXMRPX-MDZDMXLPSA-N	299.464	5.808	0	40	CKAB	
C1=C(c2ccccc2)CC(c2ccccc2)=C1c1ccccc1	82004987	SCQHIRLGCKARRE-UHFFFAOYSA-N	294.397	6.085	0	40	CKAB	
c1cncc(-c2nc(-c3ccc4ccccc4c3)cs2)c1	3238772	YFHLBLAMSRRGCS-UHFFFAOYSA-N	288.375	5.025	0	40	CKAB	
Cc1ccc([C@H](c2ccc(C)o2)c2cc(C)ccc2O)cc1	5546299	ZJUMBCNMXVAMRQ-FQEVSTJZSA-N	292.378	5.091	0	40	CKAB	biogenic
CCCCCOC(C)(OCCCCC)OCCCCC	5733764	FOGJLSHAKAFJCE-UHFFFAOYSA-N	288.472	5.281	0	40	CKAB	
CC(C)(C)c1ccc(C(=O)CCC2CCCC2)cc1	37354757	PJAOKCBDSKYTJX-UHFFFAOYSA-N	258.405	5.137	0	40	CKAB	
O=C(CCC1CCCC1)c1ccccc1-c1ccccc1	575357379	BNCDAOFDTJGOPS-UHFFFAOYSA-N	278.395	5.507	0	40	CKAB	
Clc1ccc(OCCSc2ccccc2)c(Cl)c1	3470160	CLLWONHIOFVUDF-UHFFFAOYSA-N	299.222	5.165	0	40	CKAB	
CCc1ccc(CC)c2c1NC1(CCCCC1)C[C@@H]2C	5029160	CXBDXDSHJIEBMT-AWEZNQCLSA-N	271.448	5.433	0	40	CKAB	
Fc1ccc(NC2c3ccccc3-c3ccccc32)cc1	7382770	PCLSGCWTLUDEQO-UHFFFAOYSA-N	275.326	5.008	0	40	CKAB	
CC(C)(C)c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1	70270076	NKXZAGOKTANLBO-UHFFFAOYSA-N	284.790	5.181	0	40	CKAB	
Brc1ccc(SC2CCCCCC2)cc1	149455888	WUFCFZWLKQOFAI-UHFFFAOYSA-N	285.250	5.264	0	40	CKAB	
CC(C)c1ccc(NCC2CCC2)c(C(F)(F)F)c1	199570863	YLUUUPSRZKXIMX-UHFFFAOYSA-N	271.326	5.041	0	40	CKAB	
C1=C(C2=CCCc3ccccc32)c2ccccc2CC1	1680810	QZIBLSYKUOHZFG-UHFFFAOYSA-N	258.364	5.046	0	40	CKAB	
Clc1cccc(CNc2c(Cl)cccc2Cl)c1	35521719	MKSHLIYVZAWJAV-UHFFFAOYSA-N	286.589	5.259	0	40	CKAB	
Cc1ccc2nc(-c3ccc(C(C)(C)C)cc3)sc2c1	45923462	KMWDVZIQOFYBIA-UHFFFAOYSA-N	281.424	5.569	0	40	CKAB	
Cc1cc(C(=O)C[C@@H](C)CC(C)(C)C)cc(C)c1Cl	575357343	AFOYPJXWOFOQTB-LLVKDONJSA-N	280.839	5.602	0	40	CKAB	
Clc1ccc(CSCc2ccc(Cl)cc2)cc1	408333	ITVKOVQVBCQQGY-UHFFFAOYSA-N	283.223	5.427	0	40	CKAB	
Cc1sc(C)c(-c2cccs2)c1-c1cccs1	480916	SOBPHELVZJNNFE-UHFFFAOYSA-N	276.451	5.822	0	40	CKAB	
Clc1ccc(-c2ncc(-c3ccccc3)o2)c(Cl)c1	1580848	MYMIDTCASDIGPI-UHFFFAOYSA-N	290.149	5.315	0	40	CKAB	
CC(=O)Oc1c(C(C)C)cc(C(C)(C)C)cc1C(C)(C)C	1600646	KSKZWMNVXNBWFL-UHFFFAOYSA-N	290.447	5.330	0	40	CKAB	
Clc1ccc(COc2cccc3ccccc23)cc1	1671477	HMXOWCDFWIZQHT-UHFFFAOYSA-N	268.743	5.072	0	40	CKAB	
COc1ccc(C2(c3cccc(F)c3)CCCCC2)cc1	2030771	XGJUNOAHZRLANZ-UHFFFAOYSA-N	284.374	5.085	0	40	CKAB	
Cc1ccc(CN[C@@H](C)c2cccc3ccccc23)s1	21021363	BYXALAOLPSSBQP-AWEZNQCLSA-N	281.424	5.061	0	40	CKAB	
Cc1cc([C@H]2C[C@H]3CC[C@@H]2C3)c(O)c([C@@H]2C[C@@H]3CC[C@@H]2C3)c1	100038818	AXOHAQBXUBUNOQ-HVKXIDHRSA-N	296.454	5.508	0	40	CKAB	
CCC[C@@H]1CC[C@@H](c2ccc(C(C)=O)cc2)C[C@H]1C	245377399	KPXFTNFBQNEVAT-DDUZABMNSA-N	258.405	5.209	0	40	CKAB	
c1ccc2cc(NCNc3ccc4ccccc4c3)ccc2c1	1688810	WVCPMBHZPSBORV-UHFFFAOYSA-N	298.389	5.475	0	40	CKAB	in-vitro
Cc1ccc(Oc2ccccc2-c2ccccc2)c(N)c1	14629594	XKHLVHIOSNFGAV-UHFFFAOYSA-N	275.351	5.037	0	40	CKAB	
CC(C)(C)c1cc(C(C)(C)C)c(NO)c(C(C)(C)C)c1	38242188	NQSHWNIXHZOYMR-UHFFFAOYSA-N	277.452	5.380	0	40	CKAB	
Cc1cc(SC(C)(C)C)cnc1Nc1ccccc1	72222289	LSVCDAOCCBMUSY-UHFFFAOYSA-N	272.417	5.024	0	40	CKAB	
CC(C)(C)C(=O)OC1CCCCCCCCCCC1	98174923	JFPKZAVTAATLMI-UHFFFAOYSA-N	268.441	5.249	0	40	CKAB	
CC(C)(C)c1ccc(-c2nc(Cl)c3ccccc3n2)cc1	145942	FYLZBCRPYWYANT-UHFFFAOYSA-N	296.801	5.248	0	40	CKAB	
CC(C)c1ccc(N2C=Nc3ccc(C(C)C)cc3C2)cc1	1041673	HPYGVQVYBLTAJP-UHFFFAOYSA-N	292.426	5.613	0	40	CKAB	
Clc1cc2cc(Cl)c(Cl)cc2cc1Cl	2383184	XTTLUUBHRXWFSZ-UHFFFAOYSA-N	265.954	5.453	0	40	CKAB	in-vitro
CCC(=O)[C@@H]1CCC[C@H](C)[C@@H]2CC(C)(C)[C@@H]2/C=C\1C	5498022	ZVJGYVVAHKTCQM-GJSPPLOASA-N	262.437	5.010	0	40	CKAB	
CC1=C(/C=C/C(C)=C/C=C\[C@@H](C)CCO)C(C)(C)CCC1	62227374	OVBOQVAIYMSUDT-UNEYLTBZSA-N	288.475	5.590	0	40	CKAB	in-vitro
CCCCC/C(=C\c1ccccc1)CN[C@@H](C)CC	71976846	JKUVYVFFZYTXQW-KXGFGANYSA-N	259.437	5.038	0	40	CKAB	
Cc1cc2nc(-c3ccc4c5c(cccc35)CC4)oc2cc1C	226295953	PUEMPKZIZZQJLC-UHFFFAOYSA-N	299.373	5.363	0	40	CKAB	
C1=C(c2ccccc2)C=C(c2ccccc2)[C@@H]1c1ccccc1	90751413	CUFFHBHPQZGOBM-QFIPXVFZSA-N	294.397	5.951	0	40	CKAB	
Cc1ccc2ccccc2c1C(=O)c1ccc(Cl)cc1	160822087	SXQGWXBYGWGWOK-UHFFFAOYSA-N	280.754	5.033	0	40	CKAB	
CC(C)(C)NCc1ccc(-c2cc(Cl)ccc2Cl)o1	6882561	AYWAVPOOUPZELO-UHFFFAOYSA-N	298.213	5.142	0	40	CKAB	
CCCCC/C=C\C/C=C\CCCCCCCCC(=O)O	33820296	FLYBGKXSHCVONZ-HZJYTTRNSA-N	294.479	6.275	0	40	CKAB	
Clc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1	62561867	QXTXKTFZSSQEDK-UHFFFAOYSA-N	298.556	5.455	0	40	CKAB	
CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	85975019	CIGFWENQAXVDOM-ACRUOGEOSA-N	296.583	7.862	0	40	CKAB	in-vitro
Clc1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1	497645	WXQKZAFZILFCAK-UHFFFAOYSA-N	295.813	5.222	0	40	CKAB	
CCCc1sc(C)nc1-c1ccc(Cl)c(Cl)c1	6138990	PQTOMXVGODSEJM-UHFFFAOYSA-N	286.227	5.378	0	40	CKAB	
Cc1cc2nc(-c3ccc4ccccc4c3)oc2cc1C	73639210	HXGBCTIKKWJWJB-UHFFFAOYSA-N	273.335	5.265	0	40	CKAB	
CC[C@@H](C(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1	575358174	MNPKURAJIREIEW-OAHLLOKOSA-N	293.193	5.370	0	40	CKAB	
Clc1ccc(SCc2ccccc2Cl)cc1	58835195	XFPNSDCASPDYHZ-UHFFFAOYSA-N	269.196	5.286	0	40	CKAB	
CCCC(CCC)C(=O)c1cccc(C(F)(F)F)c1C	575361115	RFCTWHSQVBVRNR-UHFFFAOYSA-N	286.337	5.413	0	40	CKAB	
Cc1ccc(C)c(Cc2cc(Cl)ccc2Cl)c1	315109	YTTQNNYOTAGSIJ-UHFFFAOYSA-N	265.183	5.201	0	40	CKAB	
Cc1cc(-c2ccccc2)[nH]c1-c1nccc2ccccc12	13221034	XOLLNAITAXMEIT-UHFFFAOYSA-N	284.362	5.205	0	40	CKAB	
CCCN[C@H](CCC)c1ccc(Oc2ccccc2)cc1	35578216	OIZFNPQLKZOSKS-LJQANCHMSA-N	283.415	5.320	0	40	CKAB	
CC1=C(C)[C@@H](C)[C@@]2(C)N=NN(c3ccccc3)[C@]2(C)[C@H]1C	45069979	ZUTROBHNHWKSIN-CYGHRXIMSA-N	283.419	5.013	0	40	CKAB	
CCCCP(=O)(C1CCCCC1)C1CCCCC1	114125778	OVSZLCCMBGADIZ-UHFFFAOYSA-N	270.397	5.815	0	40	CKAB	
CC[C@H](C)c1ccc(NC(=S)Nc2cccc(C)c2)cc1	3259505	NHBFGBRNEGRALD-AWEZNQCLSA-N	298.455	5.317	0	40	CKAB	
Cc1cccc(C(C)C)c1NC(=O)C[C@H](C)c1ccccc1	3422802	VHDIVIGXRWOHSF-INIZCTEOSA-N	295.426	5.251	0	40	CKAB	
CC[C@H](C)c1ccc(Oc2ccc(Cl)cc2N)cc1	14629413	BUGUAAJGXMHXIX-NSHDSACASA-N	275.779	5.228	0	40	CKAB	
Cc1ccc(-c2nc3cc(Cl)ccc3o2)c(Cl)c1	16285108	WXOAODNOTUQUAB-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
CC(C)c1ccc(NCc2ccc(Cl)cc2)cc1	19230269	XGKYWQZJPKZTNQ-UHFFFAOYSA-N	259.780	5.076	0	40	CKAB	
Cc1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1	73739894	YHWCJUIYQMFPBZ-UHFFFAOYSA-N	284.362	5.001	0	40	CKAB	
CC(C)=C(c1ccc(Cl)cc1)c1ccccc1Cl	1690923	OQRZJLXQKSMQQI-UHFFFAOYSA-N	277.194	5.835	0	40	CKAB	
CCCC[C@H](CC)CS(=O)C[C@H](CC)CCCC	12359978	PGRIEACWYQKVQY-BYICEURKSA-N	274.514	5.168	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cc(Cl)ccc1Cl	37378103	XBIFNPPJXGRZMK-SNVBAGLBSA-N	273.203	5.393	0	40	CKAB	
C(=C/SCc1ccccc1)\SCc1ccccc1	1726983	RZVCNFNSLCXUMM-VAWYXSNFSA-N	272.438	5.324	0	40	CKAB	
Clc1cccc(-c2c(Cl)cc(Cl)cc2Cl)c1	2526165	CKUBKYSLNCKBOI-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	
Cc1cccc2c(Cl)cc(C(Cl)(Cl)Cl)nc12	2564343	DIXDPMLPCIEUHW-UHFFFAOYSA-N	294.996	5.023	0	40	CKAB	
c1ccc(-c2cccc3c(-c4ccccc4)cccc23)cc1	71256587	GIDPCSPSPNTNGC-UHFFFAOYSA-N	280.370	6.174	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1c(OC)ccc2ccccc12	575358282	FJIAQMCXSNMREE-CQSZACIVSA-N	284.399	5.248	0	40	CKAB	
Cc1cc(SC(C)(C)C)cnc1Sc1ccccc1	72222158	KDHFDXHGLUTVPA-UHFFFAOYSA-N	289.469	5.432	0	40	CKAB	
Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC[C@@H]2CCCC[C@@]21C	226322780	AIBYDQVULQUSCX-ZXNZYJFHSA-N	282.471	5.940	0	40	CKAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2cccc3ccccc23)C1(C)C	2273350	HYVFNMKXNMTZCA-AEFFLSMTSA-N	293.410	5.017	0	40	CKAB	
CCCCO[C@@H](C)n1c2ccccc2c2ccccc21	2286792	BDOVAVMUHNPRPK-AWEZNQCLSA-N	267.372	5.130	0	40	CKAB	
CCCCCc1ccc(-c2ccc(SCCC)cc2)nc1	3065670	HFIDIJWGRJMUNI-UHFFFAOYSA-N	299.483	5.983	0	40	CKAB	
C[C@@H](CC(=O)c1ccc(Cl)s1)CC(C)(C)C	36943079	VVNSCDRYPFUFBY-VIFPVBQESA-N	258.814	5.047	0	40	CKAB	
Cc1ccc(C(c2ccccc2)c2ccccc2)cc1	90377885	NAXHVWBUGQJBPQ-UHFFFAOYSA-N	258.364	5.175	0	40	CKAB	
Clc1ccc2oc(-c3ccc4ccccc4c3)cc2c1	216944011	YKKVMDYGLKVCKP-UHFFFAOYSA-N	278.738	5.906	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(Cl)c(C)c1	575357971	PYDOICVIYHDUSP-LBPRGKRZSA-N	252.785	5.048	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cc(Cl)cc(F)c1Cl	575360498	IKTWDWGIYJBMCB-SECBINFHSA-N	291.193	5.532	0	40	CKAB	
CC(C)c1ccc(CNc2ccc(F)c(Cl)c2)cc1	514238	BTAASGUVKGPDPD-UHFFFAOYSA-N	277.770	5.215	0	40	CKAB	
Clc1cc(-c2ccccc2)cc(Cl)c1Cl	1849470	BSFZSQRJGZHMMV-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	biogenic,in-vitro
CCC[C@H](C)CCCC(=O)c1ccc2cc(OC)ccc2c1	5561031	FXIRPFLYEJSLGZ-HNNXBMFYSA-N	298.426	5.638	0	40	CKAB	
S=c1ssc2c1S[C@@H](c1cccs1)S2	5582453	UERYHIBROCDNBZ-SSDOTTSWSA-N	292.522	5.497	0	40	CKAB	
Cc1cc(C)c(C(c2ccccc2)c2ccccc2)c(C)c1	104255288	OMUVESIZGCZHNH-UHFFFAOYSA-N	286.418	5.792	0	40	CKAB	
Cc1ccc(Cl)cc1C(=O)C[C@@H](C)CC(C)(C)C	575357991	YWAROSSBNNQAOJ-LLVKDONJSA-N	266.812	5.294	0	40	CKAB	
FC(F)=C(F)CCSc1nc2cc(Cl)ccc2o1	1394175	OBTPGFTUFUVVIN-UHFFFAOYSA-N	293.697	5.041	0	40	CKAB	
C1=CC=C2C=C(/C=C/c3ccc4ccccc4c3)C=CC(=C1)C2	2077542	OZWCFSAGCGSYAY-VAWYXSNFSA-N	294.397	6.162	0	40	CKAB	
CCCCCN(CCCCC)C(=S)Nc1ccccc1	5524350	OMWZFUMAEUREHT-UHFFFAOYSA-N	292.492	5.066	0	40	CKAB	
Cc1cc(C2c3ccccc3-c3ccccc32)cc(C)c1O	5765915	UAQFVGGEKFTVPK-UHFFFAOYSA-N	286.374	5.170	0	40	CKAB	
CCCCCC[C@@H](C)Oc1ccc(N)cc1C(F)(F)F	8702490	JAEURPIZUHISIF-LLVKDONJSA-N	289.341	5.025	0	40	CKAB	
CCCCC[C@H]1O[C@H]1C/C=C/CCCCCCCC(=O)O	13542849	CCPPLLJZDQAOHD-MXDRFRHJSA-N	296.451	5.096	0	40	CKAB	
CC(=O)CC/C=C(/C)CC/C=C(\C)CCC=C(C)C	20231617	LTUMRKDLVGQMJU-ADPXBSPTSA-N	262.437	5.775	0	40	CKAB	
COc1ccc(C(/C=C/c2ccc(F)cc2)=C(F)F)cc1	26897494	TTWOGPXHMBAJKZ-NYYWCZLTSA-N	290.284	5.155	0	40	CKAB	
Cc1ccc(CCC(=O)c2cc(Cl)cc(Cl)c2)cc1	43212074	UTQWUVZWCQAEGM-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
Cc1ccc(-c2noc(-c3ccc(C)c(C)c3)c2C)cc1C	13640894	QBPLZJRFQLGVPV-UHFFFAOYSA-N	291.394	5.551	0	40	CKAB	
CCc1ccc(-c2nc3ccc(Cl)cc3s2)cc1	73638531	QSTNOHLPAKSJLV-UHFFFAOYSA-N	273.788	5.179	0	40	CKAB	
CC1(C)C2=C(c3ccccc31)C(C)(C)[C@H]1C=CC=C[C@@H]21	888088133	QANHFYGQQUQGTC-HIFRSBDPSA-N	262.396	5.130	0	40	CKAB	
Cc1ccc(N(c2ccc(C)cc2)c2cccnc2)cc1	113051	UTHGCYCALQEENM-UHFFFAOYSA-N	274.367	5.168	0	40	CKAB	
COc1ccc2c(-c3ccc(Cl)cc3)c(C)oc2c1	286997	AOBQZTPSUJDOCO-UHFFFAOYSA-N	272.731	5.070	0	40	CKAB	
CC(C)c1ccc(C(=O)c2cc3cc(Cl)ccc3o2)cc1	20362843	UCNWFQFKMNQEKB-UHFFFAOYSA-N	298.769	5.441	0	40	CKAB	
Cc1c2c(c(C)c3c1[C@@H]1C=C[C@@H]3C13CC3)[C@@H]1C=C[C@H]2C12CC2	101010163	OLTUMAWLSLCRTM-YHUYYLMFSA-N	286.418	5.365	0	40	CKAB	
Cc1ccc(C2=C3CCCC[C@H]3c3cc(C)ccc32)cc1	104235025	JWUOAMDKZIOTJR-QGZVFWFLSA-N	274.407	5.777	0	40	CKAB	
Cc1cc2c(cc1C)CN(c1cc(Cl)ccc1Cl)C2	559674	ANGDBLXAKSMFQC-UHFFFAOYSA-N	292.209	5.130	0	40	CKAB	
Cc1ccc(CNc2ccc(SC(F)(F)F)cc2)cc1	35041220	HXQWWJITZIITDW-UHFFFAOYSA-N	297.345	5.219	0	40	CKAB	
Cc1cccc2sc(-c3ccc(C(C)C)cc3)nc12	45946764	MWCQNPCDLPSDBX-UHFFFAOYSA-N	267.397	5.395	0	40	CKAB	
CC(C)CCC[C@@H](C)CCCC[C@@H](C)CCCC(C)C	95889684	KKFZXXATNGJPJS-BGYRXZFFSA-N	282.556	7.472	0	40	CKAB	
CCCCCc1ccc(C(=O)CCC2CCCC2)cc1	575359108	SWKOCSTUXHGOTN-UHFFFAOYSA-N	272.432	5.572	0	40	CKAB	
Cc1ccc(OCc2ccc(Cl)cc2)c(C(C)(C)C)c1	95257	QLKDMFGOCMUXDW-UHFFFAOYSA-N	288.818	5.525	0	40	CKAB	
Cc1ccc(SC(=O)c2ccc(Cl)cc2Cl)cc1	1474158	NCNCRSSXPYZKRR-UHFFFAOYSA-N	297.206	5.234	0	40	CKAB	
CCCC[C@H](CC)CC[C@H](C)OC(=O)C(CC)CC	1570941	VEGMYPBDNNIYGI-GJZGRUSLSA-N	270.457	5.351	0	40	CKAB	
Clc1ccc(-c2cc(-c3ccc(Cl)cc3)on2)cc1	6322371	PLQFSXSKGJRLCO-UHFFFAOYSA-N	290.149	5.315	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(Br)c(C)c1	575362102	BVXADUMXPGIARN-LBPRGKRZSA-N	297.236	5.157	0	40	CKAB	
Cc1cc(C)c2nc(C)cc(Nc3cccc(Cl)c3)c2c1	949076	OCOXQQCAXDBSGF-UHFFFAOYSA-N	296.801	5.557	0	40	CKAB	
c1ccc2cc(-c3csc4ccccc34)ccc2c1	1640020	BZUUVEAFJXNFER-UHFFFAOYSA-N	260.361	5.722	0	40	CKAB	
CCCCCC1CCC(c2ccc(C(=O)O)cc2)CC1	2022908	YXKKMVGGPRVHIL-UHFFFAOYSA-N	274.404	5.239	0	40	CKAB	
CC[n+]1c(/C=C2/C=C(C)[C@@H](C)[C@H](C)C2)sc2ccccc21	4182250	NZHKTGOPQBLMSY-RZUICQFFSA-N	298.475	5.214	0	40	CKAB	
CC(C)c1ccccc1C(=O)C[C@H](C)CC(C)(C)C	311886631	OANYFGDUJWOFQR-AWEZNQCLSA-N	260.421	5.455	0	40	CKAB	
c1ccc(-c2nc3nc(-c4ccccc4)sc3s2)cc1	1691250	IWRRXBXFDWPBBE-UHFFFAOYSA-N	294.404	5.087	0	40	CKAB	
CC(C)(C)c1cc2c3c(cc(C(C)(C)C)cc3c1)CC2	2145742	QSKBIWMIBNANPR-UHFFFAOYSA-N	266.428	5.533	0	40	CKAB	
Cc1nc(CSc2cccc(Cl)c2Cl)cs1	5669811	KIPYRXGKFDOLQD-UHFFFAOYSA-N	290.240	5.051	0	40	CKAB	
CC(C)=CCC/C(C)=C\CC/C(C)=C\CSCC(=O)O	31261613	GNWWFEVBHYESNK-GNVOFHRKSA-N	296.476	5.223	0	40	CKAB	
CC(C)c1ccc([C@H](O)c2cccc3ccccc23)cc1	70941204	XEAIKPUENNCXDV-FQEVSTJZSA-N	276.379	5.045	0	40	CKAB	
ClC12C[C@H]3C[C@H](C1)CC(SCc1ccccc1)(C3)C2	100017727	WHUUIKPSFCIYSK-NUWOQIAWSA-N	292.875	5.250	0	40	CKAB	
C(/C=C/c1cccc2ccccc12)=C\c1ccccc1	2072501	NSXGYMQZSKCZGN-JLYPQOKGSA-N	256.348	5.566	0	40	CKAB	
CCC[C@@H]1CC[C@H](c2ccc(-c3ccccc3)cc2)CC1=O	3080744	HNCYGOBTADSFFH-UXHICEINSA-N	292.422	5.607	0	40	CKAB	
Clc1ccc(Nc2nc3c(s2)CCCC3)cc1Cl	3176974	ILMOFZZRMLIXGT-UHFFFAOYSA-N	299.226	5.072	0	40	CKAB	
Cc1ccccc1-c1nc2ccccc2n1Cc1ccccc1	5234786	IFJSCBNQOOLWRA-UHFFFAOYSA-N	298.389	5.060	0	40	CKAB	
CC(C)(C)NCc1ccc(-c2ccc(Cl)c(Cl)c2)o1	20158563	GFRFOPWPJQHHIB-UHFFFAOYSA-N	298.213	5.142	0	40	CKAB	
Cc1cc(C)c(C(=O)c2ccc(Cl)c(Cl)c2)cc1C	95917393	XZPGKXQODRMUPK-UHFFFAOYSA-N	293.193	5.150	0	40	CKAB	
C1=Cc2ccccc2-c2ccccc2-c2ccccc21	100359092	LQXKMGHPVPGXCV-UHFFFAOYSA-N	254.332	5.504	0	40	CKAB	
Clc1ccc([C@H]2Cc3ccccc3-c3ccccc32)cc1	2077493	UTJSQZFTHDDIPD-HXUWFJFHSA-N	290.793	5.695	0	40	CKAB	
Clc1ccc2[nH]c(SCCC3CCCCC3)nc2c1	5819071	CJNHHLQKLMRAMQ-UHFFFAOYSA-N	294.851	5.279	0	40	CKAB	
Fc1cc(Cl)cc(SCc2ccc(F)c(F)c2)c1	95733358	ZUUBGSJIWVLIAJ-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
Cc1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1Cl	95916410	XKCWUEFQEKATRI-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
O=C(Oc1ccc(C2CCCCC2)cc1)c1ccccc1F	225748	DZOSZNVCPDVTPW-UHFFFAOYSA-N	298.357	5.093	0	40	CKAB	
S=c1cc(-c2ccccc2)cc(-c2ccccc2)[nH]1	298245	ZQDFKWDIQLVQCN-UHFFFAOYSA-N	263.365	5.078	0	40	CKAB	
C[C@@H]1C[C@H](c2ccc(Cl)cc2)Sc2ccccc2N1	361693	DBZQIUDMWHINEO-BDJLRTHQSA-N	289.831	5.378	0	40	CKAB	
Cc1cc2c(cc1C)CN(c1ccc(Cl)c(Cl)c1)C2	559666	XJLHZDWOTSYQTO-UHFFFAOYSA-N	292.209	5.130	0	40	CKAB	
CCc1ccc2oc(-c3ccc(-c4ccccc4)cc3)nc2c1	16162227	JCCOYIYGAVYSPT-UHFFFAOYSA-N	299.373	5.724	0	40	CKAB	
Clc1ccc(-c2cc(Cl)nc3ccccc23)cc1	34185769	KDELXIRPBKDPTB-UHFFFAOYSA-N	274.150	5.209	0	40	CKAB	
CCCC(=O)Oc1ccc(C(C)(C)CC(C)(C)C)cc1	1848598	FZDWCIFEPCLFTI-UHFFFAOYSA-N	276.420	5.106	0	40	CKAB	
Cc1ccc([C@@H]2Cc3ccccc3-c3ccccc32)cc1	2077501	HZWXGKUXUNVJKX-NRFANRHFSA-N	270.375	5.350	0	40	CKAB	
CC[C@H](c1ccc(F)cc1)[C@H](CC)c1ccc(F)cc1	104345208	HHRUTAXTLIYIRD-QZTJIDSGSA-N	274.354	5.652	0	40	CKAB	
Fc1cccc(Cl)c1CSc1ccc(Cl)cc1	138962	QHXZUTHJIKFVNM-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
CC(C)=CCC/C(C)=C/CCCOC(=O)CC(C)C	2116539	BMAXSMNHWNATIB-MHWRWJLKSA-N	266.425	5.049	0	40	CKAB	biogenic
Nc1c(Cl)cc(C23CC4CC(CC(C4)C2)C3)cc1Cl	5007344	BNXOMMYBHYQEAX-UHFFFAOYSA-N	296.241	5.043	0	40	CKAB	
CC(C)(C)c1ccc(Oc2ccc(Cl)cc2N)cc1	14629405	IGRXBYJZAZLTDD-UHFFFAOYSA-N	275.779	5.012	0	40	CKAB	
Cc1cc(C)cc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)c1	73634635	IIMDRAQRVBBJDC-UHFFFAOYSA-N	291.181	5.154	0	40	CKAB	
CC(C)O[C@H](C)c1ccc(Br)c2ccccc12	85391225	XYPOQUGCLVSRQQ-LLVKDONJSA-N	293.204	5.088	0	40	CKAB	
Fc1c(Cl)cccc1CSc1cccc(Cl)c1	95733507	JEVYWKVRUXKRGM-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cc(C)c(Cl)c(C)c1	575357513	HTSNLXJPTFDQJA-ZDUSSCGKSA-N	266.812	5.356	0	40	CKAB	
Cc1ccc([C@@H]2CC(=O)C[C@@H](c3ccc(C)cc3)S2)cc1	237900	NMQIKCBARJZWSJ-OALUTQOASA-N	296.435	5.182	0	40	CKAB	
Cc1cccc(C(=N)c2ccccc2Cc2ccccc2)c1C	4974846	JDFZKNXMLVWYFF-UHFFFAOYSA-N	299.417	5.310	0	40	CKAB	
c1ccc([C@@H]2c3ccccc3O[C@@]3(c4ccccc4)C[C@H]23)cc1	100081066	JUFPLNWTZDOHHG-CEMLEFRQSA-N	298.385	5.126	0	40	CKAB	
Clc1ccc(CN(c2ccccc2)c2ccccc2)cc1	107653545	SQYTXMLJMGBIHA-UHFFFAOYSA-N	293.797	5.678	0	40	CKAB	
Cc1ccc2oc(Cc3ccc(Cl)cc3Cl)nc2c1	228957387	OYWUSSAMSUSMFD-UHFFFAOYSA-N	292.165	5.034	0	40	CKAB	
CCOc1ccc(Cl)cc1CNc1ccccc1Cl	409182794	NZUQIPQGNLIEBC-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
C[C@H](c1ccccc1)n1c(-c2ccccc2)nc2ccccc21	5587055	LOULLCQYEFUABA-MRXNPFEDSA-N	298.389	5.313	0	40	CKAB	
CCCC/C=C\C=C\C=C/CCCCCCCC(=O)O	16343346	CUXYLFPMQMFGPL-BGDVVUGTSA-N	278.436	5.661	0	40	CKAB	biogenic,in-vitro
CCCC/C=C/O/C=C/C=C\CCCCCCCC(=O)O	59211669	NQNHRHWFZHFAAH-XSWVPMOFSA-N	294.435	5.592	0	40	CKAB	in-vitro
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)[C@@H](O)[C@]3(C)CC[C@]21C3	4026002	BLLVZMLLNFFOKV-ZOPVDROMSA-N	290.491	5.170	0	40	CKAB	
C/C=C/CCCCCCCCCCCOC(C)=O	5132843	CRJBZFQLVNBSHX-ONEGZZNKSA-N	254.414	5.027	0	40	CKAB	
CC[C@@H](C)CCCCC/C=C\CCCCC(=O)O	72319903	CNPSIKXHAXESJA-ZDTYVGOBSA-N	254.414	5.184	0	40	CKAB	biogenic,in-vitro
Clc1cc(Cl)cc(-c2nc3cc(Cl)ccc3o2)c1	226294052	XTSVSVHXSNKBQO-UHFFFAOYSA-N	298.556	5.455	0	40	CKAB	
Cc1ccc(Cl)c(C(=O)C[C@H](C)CC(C)(C)C)c1	382637635	HVBJQXVDDPLLOO-LBPRGKRZSA-N	266.812	5.294	0	40	CKAB	
CCCCC(=O)Nc1c(C(C)C)cccc1C(C)C	2057750	IQKIMKQTNUWEOO-UHFFFAOYSA-N	261.409	5.062	0	40	CKAB	
c1ccc2nc(-c3ccc(C4CCCCC4)cc3)ccc2c1	4052856	MPGOCMKSULBVFP-UHFFFAOYSA-N	287.406	5.950	0	40	CKAB	
C[Si](C)(C)CP(C[Si](C)(C)C)C[Si](C)(C)C	195765366	KXTJYOAWQBBWAQ-UHFFFAOYSA-N	292.628	5.101	0	40	CKAB	
CC1(C)c2ccccc2Nc2c1ccc1c2oc2ccccc21	585662458	NRQDDTSNTRDUMA-UHFFFAOYSA-N	299.373	5.969	0	40	CKAB	
Fc1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1C=C2	347337	OTTMVITUUIGRAC-UHFFFAOYSA-N	296.288	5.480	0	40	CKAB	
CCC[C@H]1CC[C@@H](c2ccc(-c3ccccc3)cc2)CC1=O	3080741	HNCYGOBTADSFFH-VQTJNVASSA-N	292.422	5.607	0	40	CKAB	
COc1ccc2cc(C(=O)C[C@H](C)CC(C)(C)C)ccc2c1	315261193	TUMLFCOYHQYZRN-AWEZNQCLSA-N	298.426	5.494	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)[C@@H](C)CC)cc2)cc1	575358789	DFDLJCNVQCPVFF-HNNXBMFYSA-N	280.411	5.535	0	40	CKAB	
Cc1cc(OC(=O)c2cccs2)c(C(C)C)cc1Cl	383565	RZHWJHYPJYNYBW-UHFFFAOYSA-N	294.803	5.053	0	40	CKAB	
c1cc2c(c(-c3cccc4c3CCCC4)c1)CCCC2	2526447	HKHVYYUMYNTLOO-UHFFFAOYSA-N	262.396	5.111	0	40	CKAB	
CC(C)[C@H]1CC[C@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@]32OC4)C1	104381729	YXIFRNHSLPUICT-HUTLCRKWSA-N	290.491	5.434	0	40	CKAB	
C[C@H](c1ccccc1)N(C)c1cccc2ccccc12	147583886	RJSZXLADHBIOPN-OAHLLOKOSA-N	261.368	5.037	0	40	CKAB	
CCC[C@@H](C)C(=O)c1sc2ccc(Cl)cc2c1C	575362259	QDJHWDMBIUYOIR-SECBINFHSA-N	280.820	5.482	0	40	CKAB	
CC(=O)c1ccccc1[C@H](C)c1ccc(C)c2ccccc12	1697549	JJFRMKWAMTZIAX-HNNXBMFYSA-N	288.390	5.503	0	40	CKAB	
CCc1cc2c(cc1C(C)=O)[C@H](C)CC[C@]2(C)CC	1747581	CJSRZDWDUAKQBE-XIKOKIGWSA-N	258.405	5.017	0	40	CKAB	
Clc1ccccc1Nc1sc2ccccc2c1Cl	5523679	SDNAWYZOFOICPK-UHFFFAOYSA-N	294.206	5.952	0	40	CKAB	
Fc1ccccc1-c1cc(-c2ccccc2)c2ccccc2n1	7847111	YGSCRVPSJVKBCN-UHFFFAOYSA-N	299.348	5.708	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cccc(C(F)(F)F)c1	165234519	HHHHFLPYBWMOLV-LLVKDONJSA-N	272.310	5.105	0	40	CKAB	
Clc1ccc(-c2cc(-c3cc4ccccc4o3)on2)cc1	216698487	ZVAPXEVQHSBFQK-UHFFFAOYSA-N	295.725	5.408	0	40	CKAB	
CCCOc1ccc(CNc2cccc(C)c2)cc1Cl	409118354	PFSUFOVLVKSQGJ-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(OC(C)(C)C)cc1	575357726	NHISHAJJYIEJBR-CQSZACIVSA-N	276.420	5.263	0	40	CKAB	
c1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1	334620	BEATZJALKXTWKH-UHFFFAOYSA-N	297.361	5.040	0	40	CKAB	
C1=C(c2ccccc2)Oc2ccccc2[C@@H]1c1ccccc1	3125074	PZZKQIVCCJKOFC-IBGZPJMESA-N	284.358	5.252	0	40	CKAB	
Clc1cccc(Cl)c1/C=C/c1nc2ccccc2[nH]1	4002570	DDSJNCADPJQCOX-CMDGGOBGSA-N	289.165	5.040	0	40	CKAB	
CCCCCCC(=O)c1ccc(OC(C)(C)C)cc1	95916119	VMYLTLUHJZLUGY-UHFFFAOYSA-N	262.393	5.017	0	40	CKAB	
c1ccc2c(CNc3nc4ccccc4s3)cccc2c1	278014	BKCSAIXFCNGPPK-UHFFFAOYSA-N	290.391	5.062	0	40	CKAB	
Cc1ccc(-c2cc(C)nc(-c3ccc(C)cc3)c2)cc1	970920	QDBIOMGRAZRHFT-UHFFFAOYSA-N	273.379	5.341	0	40	CKAB	
Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1Cl	16346910	FGKLYNRSGXNPGA-UHFFFAOYSA-N	285.774	5.580	0	40	CKAB	
Cc1ccc2c(c1)[C@@H]1CCC(C)(C)C3=CC(C)(C)[C@@H](N2)[C@@]31C	13550928	RHSCLTRBUNHRHG-RRMPHLOHSA-N	295.470	5.665	0	40	CKAB	
c1ccc2c(S[C@@H]3CC[C@@H]4C[C@@H]5C[C@@H]4[C@@H]3C5)nccc2c1	104124584	PVLRSAQWCFHLFQ-XGNQHNIGSA-N	295.451	5.152	0	40	CKAB	
CCCCC[C@@H]1OC[C@@]2(CC)C(C)=C[C@@H](C)[C@@H]1[C@H]2C	1888301	KCIURIHXMOEWIK-LHKMKVQPSA-N	264.453	5.210	0	40	CKAB	
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1cc(C)c(O)c(C)c1	2048255	LFDWPAGUFRPUIH-MOPGFXCFSA-N	298.426	5.402	0	40	CKAB	
c1ccc([C@@H]2C[C@@H](c3ccccc3)c3ccccc3O2)cc1	1023928	USXBLIHNVAJTSN-FPOVZHCZSA-N	286.374	5.342	0	40	CKAB	
Cc1cc(C)cc(NCc2ccc(Cl)cc2Cl)c1	21057502	LVIXHPQSUMSRAH-UHFFFAOYSA-N	280.198	5.222	0	40	CKAB	
CSc1ccc(Nc2cc(C)nc3ccccc23)cc1	40400805	GNIAISZTEJJFFA-UHFFFAOYSA-N	280.396	5.009	0	40	CKAB	
CC(C)c1ccc(-c2nc3cccc4cccc([nH]2)c43)cc1	169969921	PVWYBSWRVWDLMO-UHFFFAOYSA-N	286.378	5.507	0	40	CKAB	
CCCc1ccc(-c2ccc(-c3ccccc3)cc2F)cc1	2049215	VDUMRCVRNYPDPK-UHFFFAOYSA-N	290.381	6.112	0	40	CKAB	
S=c1sc(-c2ccccc2Cl)nc2ccccc12	9453579	SAOJEBKVCWSVQO-UHFFFAOYSA-N	289.812	5.346	0	40	CKAB	
CC(C)Oc1ccccc1C(=O)C[C@H](C)CC(C)(C)C	169284155	DPPMPOSWXNKTJQ-AWEZNQCLSA-N	276.420	5.119	0	40	CKAB	
Cc1c(-c2ccccc2)nc2ccccc2c1-c1ccccc1	7847160	DRCHDRCADVTBLQ-UHFFFAOYSA-N	295.385	5.877	0	40	CKAB	
Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1Br	85367381	QGOOWRLRONTWJB-UHFFFAOYSA-N	283.253	5.353	0	40	CKAB	
c1csc(-c2cc3ccccc3cc2-c2cccs2)c1	343205	ZUNQKKGWKSXNEG-UHFFFAOYSA-N	292.428	6.297	0	40	CKAB	
CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C2	2583446	IWUHFBNEZZKUEY-UHFFFAOYSA-N	278.439	5.853	0	40	CKAB	
Cc1ccc(Cl)cc1NCc1ccccc1OC(C)C	19738088	DSSSYGVARGXKJD-UHFFFAOYSA-N	289.806	5.048	0	40	CKAB	
C1C[C@H]2C[C@@H]([C@H]3C[C@@H]4CC[C@H]5CC[C@@H]3[C@H]54)[C@H]3CC[C@H]1[C@@H]23	71785685	CQRFEJAMJYVOIJ-ZSAHSXJJSA-N	270.460	5.131	0	40	CKAB	
Cc1ccc([C@H](O)c2ccc(-c3ccccc3)c(C)c2)s1	95728662	PFWIQCLFDSNNPO-LJQANCHMSA-N	294.419	5.114	0	40	CKAB	
ClC(Cl)(c1ccccc1)C1(c2ccccc2)CC1	1722289	NDADNFFMMNIODG-UHFFFAOYSA-N	277.194	5.049	0	40	CKAB	
CCCCCC[C@@H]1C[C@H]1C(=O)Nc1ccc2ccccc2c1	3150921	NOTUFCPMDVMFPW-IEBWSBKVSA-N	295.426	5.385	0	40	CKAB	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C/CO)C(C)(C)CCC1	33838912	FPIPGXGPPPQFEQ-BOOMUCAASA-N	286.459	5.510	0	40	CKAB	in-vitro
Fc1ccc2nc(-c3cc(Cl)ccc3Cl)sc2c1	45920076	HBJGUBJBXAIBIO-UHFFFAOYSA-N	298.169	5.409	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cc(C)ccc1Cl	382639510	LQCASFDALIRGTI-GFCCVEGCSA-N	252.785	5.048	0	40	CKAB	
ClC1=C(Cl)C(Cl)=C(Cl)C1=Cc1ccccc1	1628208	UJVQTEILOLRAQA-UHFFFAOYSA-N	291.992	5.462	0	40	CKAB	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CC=C1	4215527	XWCYDHJOKKGVHC-OVSJKPMPSA-N	284.443	5.286	0	40	CKAB	endogenous,in-man
Cc1cc2oc(=S)cc(C)c2c2occ(C(C)(C)C)c12	11865526	GBOGQHZODITCMX-UHFFFAOYSA-N	286.396	5.823	0	40	CKAB	
Clc1cccc2c(-c3nc4ccccc4[nH]3)cccc12	73639192	TUWAAKLVXWGXLW-UHFFFAOYSA-N	278.742	5.037	0	40	CKAB	
O=C(c1cc(Cl)cc(Cl)c1Cl)C1CCCC1	381641202	PEVOEVPRADYMHE-UHFFFAOYSA-N	277.578	5.020	0	40	CKAB	
CCSc1ccc(C(=O)[C@H](CC)c2ccccc2)cc1	575357635	PHQBUJAEKBMCFC-QGZVFWFLSA-N	284.424	5.175	0	40	CKAB	
Cc1cc(C(C)(C)C)c(O)cc1[C@@H](C)c1ccccc1	1085201	WCZIPJVRYOJVOG-AWEZNQCLSA-N	268.400	5.150	0	40	CKAB	
c1ccc(OCCC(c2ccccc2)c2ccccc2)cc1	1654120	FHVWQHSETOTCBQ-UHFFFAOYSA-N	288.390	5.288	0	40	CKAB	
CCCCCCCCCCCCCC[C@@H](F)C(=O)OC	105267518	RTABFVHVABARDD-MRXNPFEDSA-N	288.447	5.589	0	40	CKAB	
Cc1c(C(=O)C2CCCCC2)cccc1-c1ccccc1	575358540	QBNUAANCCKUKQS-UHFFFAOYSA-N	278.395	5.425	0	40	CKAB	
Cc1cc(Nc2cccc(Cl)c2)c2cccc(C)c2n1	112324	FWPHDTGIMDSSFT-UHFFFAOYSA-N	282.774	5.249	0	40	CKAB	
Cc1c(C)c(C)c2c(c1C)Cc1c(C)c(C)c(C)c(C)c1C2	1711010	OCQHESDDDWOTRL-UHFFFAOYSA-N	292.466	5.649	0	40	CKAB	
CCc1ccc(-c2ccc3c4ccccc4cc-3o2)cc1	4452666	LIYZUTMDLJCCEI-UHFFFAOYSA-N	272.347	5.767	0	40	CKAB	
CC(C)(C)CC(C)(C)NCc1c(Cl)cccc1Cl	6857330	BNBCTKQCFPCWNX-UHFFFAOYSA-N	288.262	5.298	0	40	CKAB	
c1ccc(-c2cc(-c3ccco3)nc3ccccc23)cc1	12414284	BXHHMFXGXKGQRV-UHFFFAOYSA-N	271.319	5.162	0	40	CKAB	
Cc1ccc2nc(C(C)(C)C)cc(-c3ccccc3)c2c1	32616733	JTENKIUTSCZPPC-UHFFFAOYSA-N	275.395	5.508	0	40	CKAB	
Cc1cc(C)c2oc(-c3ccc(Cl)c(C)c3)nc2c1	216733908	YVYSUBMQMGYWJS-UHFFFAOYSA-N	271.747	5.073	0	40	CKAB	
CC[C@@H](C)Cn1c(/C=C/c2ccccc2)nc2ccccc21	3904660	XZHYFQUKEOJHPN-FIFPYPGSSA-N	290.410	5.253	0	40	CKAB	
CCCCCCSCCCSCCCCCC	5418271	CAONYXQQCJHJKJ-UHFFFAOYSA-N	276.555	6.004	0	40	CKAB	
CCCCc1ccc(NCc2c[nH]c3ccccc23)cc1	19701898	AKADBJNJVBCWJD-UHFFFAOYSA-N	278.399	5.123	0	40	CKAB	
CC(C)(C)c1ccc(SCc2ccccc2)s1	1772715135	HIAVIMLRXDFKDS-UHFFFAOYSA-N	262.443	5.338	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(Cl)cc1Cl	104014017	HXDHIRNASHIHFL-JTQLQIEISA-N	273.203	5.393	0	40	CKAB	
C[C@H](CC(=O)c1ccc(OC(C)(C)C)cc1)CC(C)(C)C	575357385	BNNJSHYDRYHXKG-CQSZACIVSA-N	290.447	5.509	0	40	CKAB	
Cc1ccc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cc1	240314	FZUHDUGIQBIRHG-UHFFFAOYSA-N	292.382	5.010	0	40	CKAB	
CCCCCC(=O)O[C@H]1CCCC[C@@H]1C1CCCCC1	1614605	HEGUUMCBMBPZIS-SJORKVTESA-N	280.452	5.249	0	40	CKAB	
CC(=O)c1coc2c(C(C)(C)C)cc(C(C)(C)C)cc12	199545417	JKFUUTWYRMJRQR-UHFFFAOYSA-N	272.388	5.230	0	40	CKAB	
CCCC(CCC)C(=O)c1cccc(-c2ccccc2)c1C	575358187	BIWDZYPXYAXZKP-UHFFFAOYSA-N	294.438	6.061	0	40	CKAB	
C1=C2[C@H](CCC1)[C@@H](c1ccccc1)O[C@H]1CCCC[C@H]21	2090476	LPIUFHIVFBMKNS-YDZRNGNQSA-N	268.400	5.043	0	40	CKAB	
CC(C)c1ccc(Oc2nc3ccccc3nc2Cl)cc1	15828949	DYQMBFYOMNCNPO-UHFFFAOYSA-N	298.773	5.199	0	40	CKAB	
CC(C)(C)c1ccc(C(=O)c2cccc(F)c2Cl)cc1	89064202	CVNIRNZWXGOTSK-UHFFFAOYSA-N	290.765	5.008	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cccc(C)c1Cl	575361537	PVBVJVFXMHGZNP-LBPRGKRZSA-N	252.785	5.048	0	40	CKAB	
Cc1ccc(/N=c2\cc(-c3ccccc3)ss2)cc1	2179609	WYHCSGVATPSXOC-WUKNDPDISA-N	283.421	5.017	0	40	CKAB	
C1=CC2=C(c3ccccc3)S[C@@H](c3ccccc3)[C@@H]2C=C1	2559057	DIBPUWUGPYTJPK-MJGOQNOKSA-N	288.415	5.628	0	40	CKAB	
CCCCCNCc1ccc(-c2cccc(Cl)c2C)o1	7261329	LGIKEZBIWNWMBW-UHFFFAOYSA-N	291.822	5.188	0	40	CKAB	
CC(C)C[C@@H](N)C1(c2ccc(-c3ccccc3)cc2)CCC1	1772714995	NUBOFQJPPPIJKX-HXUWFJFHSA-N	293.454	5.149	0	40	CKAB	
CC[C@H](c1ccc(F)cc1)[C@@H](CC)c1ccc(O)cc1	2048412	IPXYROUXWHVCDA-MSOLQXFVSA-N	272.363	5.219	0	40	CKAB	biogenic
CC1=CC(C)(C)N(Cc2ccc(Cl)cc2)c2ccccc21	2257026	MWXKXVOHISXCLR-UHFFFAOYSA-N	297.829	5.542	0	40	CKAB	
C[C@H]1C[C@H](N(N=O)[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1	4792252	IYTSPMTUILHVNF-YHUYYLMFSA-N	294.483	5.399	0	40	CKAB	
CCCCC/C=C/CCCCCCCCCCC(=O)OC	5260635	LMWAESDDOGRMOK-BQYQJAHWSA-N	296.495	6.197	0	40	CKAB	
Cc1ccc(C)c2c1[nH]c1ccc(-c3ccc(F)cc3)cc12	8781882	DJALOUWUMGLLID-UHFFFAOYSA-N	289.353	5.744	0	40	CKAB	
CCC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C	39270321	LVNMTYMYHSNLBQ-UHFFFAOYSA-N	260.421	5.650	0	40	CKAB	
C1=C[C@H]2c3ccccc3-c3ccc4c(c32)[C@@H]1c1ccccc1-4	68568459	CKEWCUMDHCOPHW-HKUYNNGSSA-N	278.354	5.481	0	40	CKAB	
Cc1c(Cl)cccc1C(=O)c1cc(Cl)ccc1Cl	95916360	KSXONCZVHPSKGE-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
C[C@H](CC(=O)c1ccc(Cl)cc1Cl)CC(C)(C)C	110174188	YQORVFIPONOHKW-SNVBAGLBSA-N	287.230	5.639	0	40	CKAB	
CC[C@H](C)c1ccc(NC(=O)c2ccc(C)cc2C)cc1	557893	KZDOBHAYRINLLL-AWEZNQCLSA-N	281.399	5.069	0	40	CKAB	
Cc1cc(C)c(NCSc2c(C)cc(C)cc2C)c(C)c1	1688828	VLXLGVGNZUAGAV-UHFFFAOYSA-N	299.483	5.699	0	40	CKAB	
C[C@H]1Sc2ccccc2-c2[nH]c3ccccc3c21	3590961	RNJKZMFTCFMSKJ-SNVBAGLBSA-N	251.354	5.002	0	40	CKAB	
c1ccc2[nH]c(-c3ccc(C4CCCCC4)cc3)cc2c1	3219755	LGNNIBQNPOYNCE-UHFFFAOYSA-N	275.395	5.883	0	40	CKAB	
CCCCC/C=C/C[C@@H]1O[C@H]1CCCCCCCC(=O)O	5510518	FBUKMFOXMZRGRB-RRUDCUFVSA-N	296.451	5.096	0	40	CKAB	
CCc1ccc(C(=O)Nc2ccc([C@H](C)CC)cc2)cc1	6306915	QMEPAHMFJNTBOL-CQSZACIVSA-N	281.399	5.015	0	40	CKAB	
Cc1ccc(NCCc2cccc3ccccc23)c(C)c1	19737605	BJLMUKPLDMEJMO-UHFFFAOYSA-N	275.395	5.111	0	40	CKAB	
Cc1cc(C)cc(-c2nc3cc(C(C)C)ccc3o2)c1	73639698	ISNBZXAUANVNIT-UHFFFAOYSA-N	265.356	5.235	0	40	CKAB	
CCCC[C@H](CC)CCC(=O)CC[C@@H](CC)CCCC	72399557	MUHIXYZGGXINFX-ROUUACIJSA-N	282.512	6.549	0	40	CKAB	
Oc1ccc(-c2ccc(-c3coc4ccccc34)cc2)cc1	2579322	PEAIFFACMBAFSP-UHFFFAOYSA-N	286.330	5.472	0	40	CKAB	
Cc1cc(C)c(CSCc2c(C)cc(C)cc2C)c(C)c1	3847924	ZMATYMCSDDTNCT-UHFFFAOYSA-N	298.495	5.971	0	40	CKAB	biogenic
C[C@@H](CC[C@@H](CO)[C@@H](C)CC(C)(C)C)CC(C)(C)C	4897224	XVTOMLAMPUXGPS-JYJNAYRXSA-N	270.501	5.520	0	40	CKAB	
CCCCCCOC(=O)N1CCCC[C@@H]1CCCCC	5523991	SDDVLIWLPJOVEE-INIZCTEOSA-N	283.456	5.138	0	40	CKAB	
Cc1cccc(NC(=S)Nc2cccc(C(C)C)c2)c1C	16243490	RLJGZOTXHLWSON-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
Cc1c(C(=O)Cc2ccccc2)cccc1-c1ccccc1	575358545	QJWKKVAIEJQGLO-UHFFFAOYSA-N	286.374	5.087	0	40	CKAB	
CC(C)CCn1c(/C=C/c2ccccc2)nc2ccccc21	3904647	KADXTVYOLIZYFU-OUKQBFOZSA-N	290.410	5.253	0	40	CKAB	
C[C@]12CCCC[C@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(C)O	253499747	YRLBWYBAALVUGC-IHSTXPOGSA-N	290.491	5.170	0	40	CKAB	biogenic
CCCCSC(C)(SCCCC)SCCCC	1737489	PSERNDPRWNHXHB-UHFFFAOYSA-N	294.595	6.260	0	40	CKAB	
CCCC[C@H](CC)CC[C@H](CCC(CC)CC)OC=O	4429259	GAUMUXGXUUTDKB-ROUUACIJSA-N	284.484	5.741	0	40	CKAB	
CC/C(C)=C/CC/C(C)=C/COc1cccc(OC)c1	17022304	FEBHTWSYONBOCW-HLETWVSPSA-N	274.404	5.157	0	40	CKAB	
Fc1ccc(F)c(CSc2ccc(Cl)c(F)c2)c1	95733437	DETRDNRUNFACEF-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cccc(F)c1C(F)(F)F	575361176	SOXPSDRXQOUACU-SNVBAGLBSA-N	290.300	5.244	0	40	CKAB	
Cc1ccc(OC2c3ccccc3-c3ccccc32)cc1	1456299	AOPKTDMXHIJCRS-UHFFFAOYSA-N	272.347	5.144	0	40	CKAB	biogenic
Cc1cc(-c2cc(C)nc3ccccc23)c2ccccc2n1	3847494	MRCJSTNGLOEIAY-UHFFFAOYSA-N	284.362	5.067	0	40	CKAB	biogenic
Cc1ccc(N(c2ccc(C)cc2)c2cccs2)cc1	16292611	LVGJJUJVDAJKSR-UHFFFAOYSA-N	279.408	5.835	0	40	CKAB	
CC(C)=CCC[C@@H](C)CCOC(=O)/C=C\c1ccccc1	95935286	KMXKQELDKDGFRN-MUSGIIIZSA-N	286.415	5.016	0	40	CKAB	
CCCCC/C=C/C/C=C\C/C=C/CCCCC(=O)O	149682752	VZCCETWTMQHEPK-FATBIOMTSA-N	278.436	5.661	0	40	CKAB	
Fc1ccc(-c2csc(/C=C/c3cccs3)n2)cc1	12792497	YGOHFZDEYNGADB-BQYQJAHWSA-N	287.384	5.181	0	40	CKAB	
CC(C)c1ccc2oc(C34CC5CC(CC(C5)C3)C4)nc2c1	226302318	FHWDAKLBABZYJY-UHFFFAOYSA-N	295.426	5.419	0	40	CKAB	
Cc1ccc(C(=O)c2ccc(Oc3ccccc3)cc2)cc1	1504344	BVNQMDFHBAVCSF-UHFFFAOYSA-N	288.346	5.018	0	40	CKAB	
Clc1ccc(Cl)c(-c2c(Cl)cccc2Cl)c1	2526158	SFTUSTXGTCCSHX-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	in-vitro
CC(C)c1ccc(Nc2nc3ccccc3s2)cc1	3243180	MQBUFHMBMYWOHP-UHFFFAOYSA-N	268.385	5.163	0	40	CKAB	
CCCCN(CCCC)CCCN(CCCC)CCCC	4691834	GFQVCRLEDYPCAB-UHFFFAOYSA-N	298.559	5.181	0	40	CKAB	
Clc1ccc(/C=C2\C=Cc3ccccc32)c(Cl)c1	49574157	RKSGMKSYLFGTGH-FMIVXFBMSA-N	273.162	5.561	0	40	CKAB	
Clc1nc(C2CCCCC2)nc2c1oc1ccccc12	217685014	ZABNBNBJZQVPMZ-UHFFFAOYSA-N	286.762	5.077	0	40	CKAB	
C[C@H](O[C@@H](C)c1ccc(Cl)cc1)c1ccc(Cl)cc1	1696929	FMIJOAHXNCLOLS-RYUDHWBXSA-N	295.209	5.832	0	40	CKAB	
CCC(C)(C)c1ccc(Oc2ccc(N)cc2Cl)cc1	14630081	ONIRYFFCEJAVNA-UHFFFAOYSA-N	289.806	5.402	0	40	CKAB	
Fc1cc(F)cc(SCc2ccc(Cl)c(F)c2)c1	95733644	UOCDJFBOMYOYKE-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
Cc1sc(-c2ccccc2)nc1-c1ccc(F)c(F)c1	6051604	CIGXFSHMFGGQNA-UHFFFAOYSA-N	287.334	5.064	0	40	CKAB	
CC(C)(C)Sc1ccc(Sc2ccccc2)nc1	72225209	UJYYOMXUFUCXMS-UHFFFAOYSA-N	275.442	5.123	0	40	CKAB	
C1CC[C@@H]2CCC[C@@H](C[C@H]3CCC[C@@H]4CCCC[C@H]43)[C@H]2C1	90755059	XUXHXEMDOZHKDH-RFUSENCQSA-N	288.519	6.590	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(Br)cc1C	575362218	OAKFYATXIKZNKB-UHFFFAOYSA-N	297.236	5.157	0	40	CKAB	
c1ccc2c(CSc3nc4ccccc4[nH]3)cccc2c1	36154	ZXMIYWPWQZIVGM-UHFFFAOYSA-N	290.391	5.008	0	40	CKAB	
CC[C@H](C)c1ccc(O)c([C@@H](C)c2ccccc2)c1	1627618	QJNBIFRUSFIANU-KBPBESRZSA-N	254.373	5.058	0	40	CKAB	
O=P(C1CCCC1)(C1CCCC1)C1CCCC1	1757467	NLORAJAXZBEDKS-UHFFFAOYSA-N	254.354	5.177	0	40	CKAB	
CC(C)c1cccc(Nc2nc3ccccc3s2)c1	20305741	BTXHWUWFXXJDHV-UHFFFAOYSA-N	268.385	5.163	0	40	CKAB	
C(=C\c1ccc(/C=C/c2ccccc2)cc1)\c1ccccc1	33354689	IJAAWBHHXIWAHM-HEEUSZRZSA-N	282.386	6.027	0	40	CKAB	
Clc1ccc(CN(c2ccccc2)c2ccccc2)cn1	408729959	FMSXQYBJNCTOSU-UHFFFAOYSA-N	294.785	5.073	0	40	CKAB	
Cc1ccc(Nc2nc(-c3ccc(C)cc3C)cs2)cc1	295938	OVYREWLKFFKSRL-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
CC1=Cc2ccccc2OC(c2cccs2)=C1Cl	537268	MSJHPWPYWDVFFA-UHFFFAOYSA-N	274.772	5.151	0	40	CKAB	
C(=C/c1cccc2ccccc12)\c1nc2ccccc2o1	6431085	AASSQQCCMXUUQX-OUKQBFOZSA-N	271.319	5.151	0	40	CKAB	
CCCCC(=O)c1cccc(-c2ccccc2)c1C	575243078	PLBLJSNHKWSVTO-UHFFFAOYSA-N	252.357	5.035	0	40	CKAB	
Clc1cccc(-c2cccc(Cl)c2Cl)c1Cl	2526152	VTLYHLREPCPDKX-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	
Clc1ccc(/C=C/c2ccnc3ccccc23)cc1	12941682	NBYCISZVEKEUFD-VMPITWQZSA-N	265.743	5.059	0	40	CKAB	
CC(C)(C)CNc1ccc(OCCC2CCCCC2)cc1	19738565	FOTYCYDONCOHDO-UHFFFAOYSA-N	289.463	5.494	0	40	CKAB	
Cc1cc(SC2CCCCC2)ncc1SC(C)(C)C	72223850	FWGVPCVQOVXUKK-UHFFFAOYSA-N	295.517	5.705	0	40	CKAB	
Clc1ccc2nc(-c3ccc4ccccc4c3)sc2c1	73639198	BJGCVHAQKJCGIP-UHFFFAOYSA-N	295.794	5.770	0	40	CKAB	
CCCC[C@H](C)C(=O)C[C@@H](SCC)c1ccccc1	1570342	NXDXTCXOKJTATK-WMLDXEAASA-N	278.461	5.266	0	40	CKAB	
COc1ccc(Cl)c(/C=C/c2ccc(Cl)cc2)c1	1693837	JBLOQJAOMDFEKW-GORDUTHDSA-N	279.166	5.172	0	40	CKAB	
Cc1ccc(CCCCCCCCCCCC(=O)O)cc1	1719609	AIPKSBIXXCQYOQ-UHFFFAOYSA-N	290.447	5.523	0	40	CKAB	biogenic
Cc1ccc2cc(C(F)(F)F)cc(Cl)c2c1Cl	2243344	IWYYQBKIAIAPFG-UHFFFAOYSA-N	279.088	5.474	0	40	CKAB	
C[C@H](N[C@H](C)c1ccc(C(F)(F)F)cc1)c1ccccc1	19878817	TXMCNXNWCGURNE-QWHCGFSZSA-N	293.332	5.117	0	40	CKAB	
Cc1ccc([C@H](C)N[C@H](C)c2cc3ccccc3[nH]2)cc1C	95986439	RXFWRKDZISHARF-JKSUJKDBSA-N	292.426	5.197	0	40	CKAB	
CSCc1ccccc1Sc1ccc(Cl)cc1	1387489	RRYCIKIPTLYPJR-UHFFFAOYSA-N	280.845	5.354	0	40	CKAB	
C[C@@H]1c2ccccc2[C@@H](C)c2c1cc(F)c1ccccc21	1692838	YBVNOGZXOWMIIN-CHWSQXEVSA-N	276.354	5.596	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(F)c(C(F)(F)F)c1	228486250	CVCOWCOEQOFLMH-JTQLQIEISA-N	290.300	5.244	0	40	CKAB	
CC12[C@H]3CC(C[C@H]31)[C@]2(C)CC[C@@]1(C)C2C[C@H]3[C@@H](C2)C31C	248334774	LZOMLKUFFPIQPT-BSRVERRLSA-N	270.460	5.131	0	40	CKAB	
Clc1ccc(-c2c(Cl)cc(Cl)cc2Cl)cc1	2526169	RZFZBHKDGHISSH-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic,in-vitro
Clc1cc(Cl)c(Cl)c(-c2ccccc2Cl)c1	2566919	NRBNBYFPJCCKTO-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
Cc1ccc2nc(-c3ccc4ccccc4c3)oc2c1C	73639211	AHMWIMWCCCDTNR-UHFFFAOYSA-N	273.335	5.265	0	40	CKAB	
Cc1c(Cl)cccc1-c1ccc(Br)cc1	95730475	KCIMFAHVZUZHCM-UHFFFAOYSA-N	281.580	5.078	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cccc(F)c1C(F)(F)F	575361175	SOXPSDRXQOUACU-JTQLQIEISA-N	290.300	5.244	0	40	CKAB	
c1ccc([C@H]2CCC[C@H](c3ccccc3)S2)cc1	3900149	WGVHOPHBSLEVFP-IAGOWNOFSA-N	254.398	5.386	0	40	CKAB	
Cc1oc2c(C)c3oc(=S)cc(C)c3cc2c1C	11865525	DJCFNYOLILMMSK-UHFFFAOYSA-N	258.342	5.142	0	40	CKAB	
CC(C)(C)c1cc(-c2ccccc2)c2ccccc2n1	32616737	GIRLZUBWXFBVQB-UHFFFAOYSA-N	261.368	5.199	0	40	CKAB	
Cc1cc(-c2ccccc2)nc(-c2ccccc2)c1C	37868881	ZSAQYCPABZZALP-UHFFFAOYSA-N	259.352	5.032	0	40	CKAB	
Cc1ccc(CCC(=O)c2ccc(Cl)c(Cl)c2)cc1	43212072	DHHTYGDGFXQREM-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
CCCCC/C(=C\c1ccccc1)CN[C@H](C)CC	71976848	JKUVYVFFZYTXQW-WDMNMGCXSA-N	259.437	5.038	0	40	CKAB	
CCNc1ccc2oc(-c3ccc4ccccc4c3)nc2c1	226282248	MIGPSBOSVLQGPK-UHFFFAOYSA-N	288.350	5.080	0	40	CKAB	
CCC[C@@H]1O[C@@H](c2ccc(C(C)C)cc2)OC[C@@H]1CC	4429879	BKNVHKFSURYFHJ-WBAXXEDZSA-N	276.420	5.050	0	40	CKAB	
Clc1ccc(CSCc2ccco2)cc1Cl	16430290	WBCPAGRKYRZMOF-UHFFFAOYSA-N	273.184	5.020	0	40	CKAB	
Brc1ccc2c(c1)C1(CCCC1)c1ccccc1-2	59817439	SDBGYZUAZCSSNI-UHFFFAOYSA-N	299.211	5.290	0	40	CKAB	
CCCC/C=C\O/C=C/C=C\CCCCCCCC(=O)O	62612373	NQNHRHWFZHFAAH-BNCLGWHASA-N	294.435	5.592	0	40	CKAB	
COC(=O)CCCCCCCCCCCCCC(C)C	4557090	BNHKXOIJKIMOJH-UHFFFAOYSA-N	284.484	5.887	0	40	CKAB	biogenic
CCOc1ccc(OC/C=C(/C)CC/C=C(/C)CC)cc1	17022286	XQQGUOIJEULDMD-QQMIWNJYSA-N	288.431	5.547	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1csc2ccccc12	37363308	NDPXACSPBUSCOO-GFCCVEGCSA-N	260.402	5.300	0	40	CKAB	
O=NN(c1ccccc1)c1ccc(-c2ccccc2)cc1	5002988	QWQHZLZMVRPPGW-UHFFFAOYSA-N	274.323	5.173	0	40	CKAB	
Cc1ccc(N(c2ccccc2)c2cccc(C)c2)cc1	87492678	XZEGQPSNQVPGPL-UHFFFAOYSA-N	273.379	5.773	0	40	CKAB	
CC[C@@H](C(=O)c1c(Cl)cccc1Cl)c1ccccc1	575360280	BEGLPSMAZZTAIS-GFCCVEGCSA-N	293.193	5.370	0	40	CKAB	
CCc1ccc(-c2ccc(C3CCC(CC)CC3)cc2)nc1	3899389	GXVLUZKLUFKTKI-UHFFFAOYSA-N	293.454	5.995	0	40	CKAB	
CCCCC1CCC(c2nc3ccccc3[nH]2)CC1	12971014	WYKWPBSQOOZOLI-UHFFFAOYSA-N	256.393	5.027	0	40	CKAB	
CCCC(CCC)C(=O)c1cc(Cl)cc(F)c1Cl	575360929	SQAJHCRRIOOXCD-UHFFFAOYSA-N	291.193	5.532	0	40	CKAB	
Cc1cc([C@H](C)c2ccccc2)c(O)c(C(C)(C)C)c1	1086608	KYWXWCOPNNMDMN-CQSZACIVSA-N	268.400	5.150	0	40	CKAB	
Cc1ccc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1	2690356	FBPZDZYBUDDUAS-UHFFFAOYSA-N	295.385	5.877	0	40	CKAB	
Clc1ccc(NCc2ccc3[nH]ccc3c2)c(Cl)c1	15424249	QGFMIFONWOZAQF-UHFFFAOYSA-N	291.181	5.087	0	40	CKAB	
Cc1cc(-c2cc3cc(Cl)ccc3o2)nc2ccccc12	32814507	UWUJTYXRCMBQDD-UHFFFAOYSA-N	293.753	5.610	0	40	CKAB	
Cc1ccc(-c2nc3c(Cl)cccc3s2)c(C)c1	73638509	WJBJXZSWHTUXEJ-UHFFFAOYSA-N	273.788	5.234	0	40	CKAB	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@@H](C)CCC[C@]21C	86047426	DAYLDISWSXEJLN-YJLNNSPDSA-N	256.433	5.450	0	40	CKAB	
CCCCC[C@H]1CC[C@H](c2ccc(OCC)cc2)CC1	100003451	GJHKWLSRHNWTAN-CALCHBBNSA-N	274.448	5.939	0	40	CKAB	
Cc1cc2c(cc1C)CN(c1ccc(Cl)cc1Cl)C2	559671	PWQNZOWMIKQMNM-UHFFFAOYSA-N	292.209	5.130	0	40	CKAB	
C[C@@H]1C[C@H](N(N=O)[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1	4792251	IYTSPMTUILHVNF-SYMSYNOKSA-N	294.483	5.399	0	40	CKAB	
O=C(c1ccc(SC(F)(F)F)cc1)C1CCCCC1	95740206	TWPZLDYQCYKHJR-UHFFFAOYSA-N	288.334	5.062	0	40	CKAB	
CC[C@@H](C(=O)c1cccc(Cl)c1Cl)c1ccccc1	165277704	OKQBQXMRBCXJHW-GFCCVEGCSA-N	293.193	5.370	0	40	CKAB	
Clc1ccc2oc(-c3ccccc3Cl)cc2c1	196917459	UQFRMBKKEHREOP-UHFFFAOYSA-N	263.123	5.407	0	40	CKAB	
c1ccc([C@@H]2C[C@H](c3ccccc3)Oc3ccccc32)cc1	1023932	USXBLIHNVAJTSN-PZJWPPBQSA-N	286.374	5.342	0	40	CKAB	
CCCCC/C=C/C/C=C\C/C=C\CCCCC(=O)O	13507526	VZCCETWTMQHEPK-SAAUORLLSA-N	278.436	5.661	0	40	CKAB	
O=C(Oc1ccc2ccccc2c1)c1cccc2ccccc12	1020884	LBPUSPRZVDFQNG-UHFFFAOYSA-N	298.341	5.212	0	40	CKAB	
CC(C)c1ccccc1-c1cccc(Br)c1	95728132	MBHOABIHGPWTFI-UHFFFAOYSA-N	275.189	5.240	0	40	CKAB	
Cc1ccc(C(=O)n2c3ccccc3c3ccccc32)c(C)c1	2450546	VETKWUDJVSZDPE-UHFFFAOYSA-N	299.373	5.100	0	40	CKAB	
CCCCNCc1ccc(-c2ccc(Cl)cc2Cl)o1	7261716	QOKGFIGMWGGBMQ-UHFFFAOYSA-N	298.213	5.143	0	40	CKAB	
CC(C)(C)c1cc(-c2ccccc2)nnc1-c1ccccc1	67320995	PQUGCYRXGKKQKN-UHFFFAOYSA-N	288.394	5.108	0	40	CKAB	
CCCC[C@H](CC)Cc1ccc(Br)cc1	116355506	XLINASZRJNZCAK-LBPRGKRZSA-N	269.226	5.208	0	40	CKAB	
CCC[C@@H]1O[C@](C)(c2ccc3ccccc3c2)OC[C@H]1CC	4723092	MIXGAJNTDKIVBZ-UIAACRFSSA-N	298.426	5.254	0	40	CKAB	
CSc1[s+]sc2c1-c1cc(C)ccc1NC2(C)C	5002806	MAGFXOWHDIOXAK-UHFFFAOYSA-N	294.490	5.449	0	40	CKAB	
CCCCCCc1ccc(NC(=O)c2ccccc2C)cc1	16638436	CZHCPTFOSSUAMZ-UHFFFAOYSA-N	295.426	5.370	0	40	CKAB	
Cc1ccc2nc([C@H](C)Oc3ccccc3C(C)C)[nH]c2c1	21658873	KWHGRIMHULTZLG-AWEZNQCLSA-N	294.398	5.135	0	40	CKAB	
Cc1ccc(Sc2cnc(-c3ccc(C)cc3)o2)cc1	35681807	WQSWEPSWPQUZOT-UHFFFAOYSA-N	281.380	5.110	0	40	CKAB	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CSCC(=O)O	2558855	GNWWFEVBHYESNK-XGGJEREUSA-N	296.476	5.223	0	40	CKAB	
C[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1	4692616	JIXJERAZNZMBBM-QFHQRVFTSA-N	290.491	5.026	0	40	CKAB	biogenic
Cc1ccc(Nc2nc(-c3ccccc3)cs2)cc1C	207071	XTBIIAXZGBLOCD-UHFFFAOYSA-N	280.396	5.171	0	40	CKAB	
Cc1ccc(/C=C\c2ccc3ccccc3c2)c2ccccc12	8383965	GKMNHVSJVLUQRT-QINSGFPZSA-N	294.397	6.472	0	40	CKAB	
Cc1ccc(C(C)C)c(Oc2ccc(N)cc2Cl)c1	14630072	MIWMSXHNLFVGNI-UHFFFAOYSA-N	275.779	5.146	0	40	CKAB	
CC(C)c1ccccc1Oc1ccc(N)c(C(F)(F)F)c1	14630351	FXQAWPUGLAMNHZ-UHFFFAOYSA-N	295.304	5.203	0	40	CKAB	
Cc1c(Cl)cccc1C(=O)c1cc(Cl)cc(Cl)c1	95916341	KHTQUVMFKQZVKJ-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
O=c1oc(-c2ccccc2)c(-c2ccccc2)c2ccccc12	1686408	QBEHFSAHUYZGNQ-UHFFFAOYSA-N	298.341	5.127	0	40	CKAB	
Cc1ccc2c(c1)[C@H](c1ccccc1)[C@@H](c1ccccc1)N2	3852513	ZXBKACYTQXFSBP-LEWJYISDSA-N	285.390	5.294	0	40	CKAB	biogenic
c1ccc(-c2c[s+]c(-c3ccccc3)s2)cc1	5574983	ATAIGEXAMJBGBU-UHFFFAOYSA-N	255.387	5.425	0	40	CKAB	
Cc1cc(-c2nnc(-c3ccc(C(C)(C)C)cc3)o2)cs1	17024628	PIPKOBNZIGOEQC-UHFFFAOYSA-N	298.411	5.071	0	40	CKAB	
CCCc1c(-c2ccccc2)nc2ccccc2c1C	32666057	REZDVZDSISMJSO-UHFFFAOYSA-N	261.368	5.163	0	40	CKAB	
O=C(c1ccc2ccccc2c1)c1c[nH]cc1-c1ccccc1	982058	HUSOQKXTYXPAOQ-UHFFFAOYSA-N	297.357	5.066	0	40	CKAB	
Clc1cccc(-c2ccc(Cl)cc2Cl)c1	2002633	XBBZAULFUPBZSP-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	
Cc1cc2c(Cl)cc(C(F)(F)F)cc2cc1Cl	2243343	LLJDVCQMPBCWRQ-UHFFFAOYSA-N	279.088	5.474	0	40	CKAB	
CCCC[C@@H](CC)C(=O)Nc1ccc(Cl)cc1Cl	5466798	SGYCFNQTXGPLBK-SNVBAGLBSA-N	288.218	5.148	0	40	CKAB	
CC(C)=CCC/C(C)=C\CC/C(C)=C/CSCC(=O)O	31261621	GNWWFEVBHYESNK-HEKJOVTRSA-N	296.476	5.223	0	40	CKAB	
Cc1cc(C)c2nc(-c3ccc(C(C)C)cc3)sc2c1	73635507	VKDVOJMHIXTMEQ-UHFFFAOYSA-N	281.424	5.704	0	40	CKAB	
C[C@@H](CC(=O)c1cc(F)c(Cl)c(F)c1)CC(C)(C)C	575357718	NHBNOKDTGFESPK-VIFPVBQESA-N	288.765	5.263	0	40	CKAB	
CCCC[C@@H](CC)C(=O)Nc1cc(Cl)ccc1Cl	4659208	RNRHBFNPUMJZMT-SNVBAGLBSA-N	288.218	5.148	0	40	CKAB	
CCCCc1ccc(C(=O)[C@@H](CC)CCCC)cc1	36940912	LWAUXRDDXATEQU-INIZCTEOSA-N	260.421	5.428	0	40	CKAB	
Cc1c(C(C)(C)C)cc(C(C)(C)C)c(O)c1Br	255189706	RNAWXJJVNOKGNI-UHFFFAOYSA-N	299.252	5.058	0	40	CKAB	
Cc1cc(C)c2c(c1)CSCc1cc(C)cc(C)c1-2	1618268	FGSXSCOUEIAMOA-UHFFFAOYSA-N	268.425	5.334	0	40	CKAB	
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCO	5758965	AJAKLDUGVSKVDG-SLFFLAALSA-N	298.555	6.444	0	40	CKAB	biogenic,in-vitro
CCCCCC1CCC(C2CCC(OC)CC2)CC1	32225552	RYHTXGXWVOAIRE-UHFFFAOYSA-N	266.469	5.578	0	40	CKAB	
Cc1cc2nc(-c3ccc(Cl)c(C)c3)oc2cc1C	216733972	XYIKSAWQZOPMQJ-UHFFFAOYSA-N	271.747	5.073	0	40	CKAB	
CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	238736639	CIGFWENQAXVDOM-HBMCJLEFSA-N	296.583	7.862	0	40	CKAB	in-vitro
Cc1cc(C)c(-c2ccc(-c3ccc(F)cc3)o2)c(C)c1	405710	UFOHFYAZKDALHN-UHFFFAOYSA-N	280.342	5.678	0	40	CKAB	
CCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1	3153762	BUMAVBBVEDSKDC-UHFFFAOYSA-N	294.423	5.246	0	40	CKAB	
CCCCCCc1ccc(NC(=O)c2cccc(F)c2)cc1	16638434	WBBIZRHEKSRCGI-UHFFFAOYSA-N	299.389	5.201	0	40	CKAB	
Cc1ccc2c3c1CC[C@@H]3c1ccc3ccccc3c1C2	95827117	AQXNFOVKBFAVBE-LJQANCHMSA-N	270.375	5.131	0	40	CKAB	in-vitro
CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1	118935481	WJRVFKSWAPLNHT-RBZZARIASA-N	290.491	5.434	0	40	CKAB	
Cc1ccc(C(=N)c2ccccc2Cc2ccccc2)cc1	4974841	GBTQTAAPLJJWRU-UHFFFAOYSA-N	285.390	5.002	0	40	CKAB	
CCSc1ccccc1C(=O)Nc1ccc(C(C)C)cc1	7068963	UTUMDNRHCAILOO-UHFFFAOYSA-N	299.439	5.174	0	40	CKAB	
CCCCC/C=C\C/C=C/CCCCCCCCO	13508553	JXNPEDYJTDQORS-IXWMQOLASA-N	266.469	5.792	0	40	CKAB	
CC(C)=CCC[C@H](C)CCOC(=O)/C=C\c1ccccc1	95935285	KMXKQELDKDGFRN-QOHRORDFSA-N	286.415	5.016	0	40	CKAB	
Cc1cc(Cl)ccc1C(=O)C[C@@H](C)CC(C)(C)C	575357954	NPDIYNPJAAZRFE-LLVKDONJSA-N	266.812	5.294	0	40	CKAB	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@@]2(C)O	1889128738	YRLBWYBAALVUGC-BCPGGHEJSA-N	290.491	5.170	0	40	CKAB	
Cc1ccc(C2=C3CCCC[C@@H]3c3cc(C)ccc32)cc1	1585441	JWUOAMDKZIOTJR-KRWDZBQOSA-N	274.407	5.777	0	40	CKAB	
c1ccc(CCN(c2ccccc2)c2ccccc2)cc1	1691743	WYOQUZIBSHOZGG-UHFFFAOYSA-N	273.379	5.067	0	40	CKAB	
O=C1CCCCCCCCCCCCCCCCC1	5046457	WXAYGJXNCLBUDJ-UHFFFAOYSA-N	266.469	6.201	0	40	CKAB	
C[C@H]1C[P@](=O)(Cc2ccccc2)C(c2ccccc2)=C1O	31738643	ZXKJVRMJPIZDPP-QKKBWIMNSA-N	298.322	5.126	0	40	CKAB	
Clc1ccc(-c2cc3ccccc3o2)c(Cl)c1	39219275	AGRNILYKWYWKSJ-UHFFFAOYSA-N	263.123	5.407	0	40	CKAB	
CC1=C(C)[C@@H](C)[C@@]2(C)N(c3ccccc3)N=N[C@]2(C)[C@@H]1C	45069985	ZUTROBHNHWKSIN-JOCBIADPSA-N	283.419	5.013	0	40	CKAB	
CC1=C(/C=C\C(C)=C/C=C/C(C)=C\CO)C(C)(C)CCC1	96014729	FPIPGXGPPPQFEQ-CNUXSUDZSA-N	286.459	5.510	0	40	CKAB	in-vitro
Clc1cccc(-c2cc(Cl)c(Cl)c(Cl)c2)c1	2526170	SXFLURRQRFKBNN-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	
CC(C)Oc1ccc2cc(Br)ccc2c1Cl	90413870	KWYRCUUQDLDXJC-UHFFFAOYSA-N	299.595	5.043	0	40	CKAB	
Cc1cc([C@H]2C[C@@H]3CC[C@@H]2C3)c(O)c([C@@H]2C[C@@H]3CC[C@@H]2C3)c1	100038808	AXOHAQBXUBUNOQ-KKFZBWNWSA-N	296.454	5.508	0	40	CKAB	
CC[C@@H](C(=O)c1cccc(C(C)C)c1)c1ccccc1	575358646	XINVPVHBFXBDAS-GOSISDBHSA-N	266.384	5.187	0	40	CKAB	
CCCP1(=O)C=C(C)C(=C(Cl)Cl)C(C)=C1	1625782	RRNRVVHZSFOCGF-UHFFFAOYSA-N	265.120	5.270	0	40	CKAB	
CC/C(C)=C\CC/C(C)=C/COc1cccc(OC)c1	5217978	FEBHTWSYONBOCW-NKDBYMJHSA-N	274.404	5.157	0	40	CKAB	
CC(C)(C)c1cccc(C(C)(C)C)c1Br	118283742	WVNGSNHHAXMXAM-UHFFFAOYSA-N	269.226	5.044	0	40	CKAB	
CN(CCC1CCCCCC1)CCC1CCCCCC1	4747957	ITSSUSCNXHATOF-UHFFFAOYSA-N	279.512	5.639	0	40	CKAB	
CCOc1ccc(Cl)cc1CNC(C)(C)CC(C)(C)C	7520969	MZBKCOWBAUZYAP-UHFFFAOYSA-N	297.870	5.043	0	40	CKAB	
CCCCCCNc1cccc(OCCCCCC)c1	19738338	XOICMBZRPUDMHT-UHFFFAOYSA-N	277.452	5.638	0	40	CKAB	
CCCCCCC1CCC(c2ccc(F)cc2)CC1	98071552	LCQAFSNKNAGTOR-UHFFFAOYSA-N	262.412	6.070	0	40	CKAB	
C[C@@H](CC(=O)c1ccc(F)c(Cl)c1)CC(C)(C)C	575357569	LSHLHQYWVOFOKV-JTQLQIEISA-N	270.775	5.124	0	40	CKAB	
COC(=O)CCCCCCCCCC[C@H]1C=CCC1	1570662	MVZDVUQOJAOLAW-INIZCTEOSA-N	266.425	5.027	0	40	CKAB	biogenic
C[C@@H](CCCC[C@H](C)CC(C)(C)C)CC(C)(C)C	1675755	NJOPDRPUVCALJM-HOTGVXAUSA-N	254.502	6.691	0	40	CKAB	
Cc1cc(C)c(/C=C/c2c(C)cc(C)cc2C)c(C)c1	1715488	IIBQILWKZYGYRQ-BQYQJAHWSA-N	264.412	5.708	0	40	CKAB	
CC(C)(C)c1cc2c3c(c1)C(C)(C)OS3(C)OC2(C)C	1872038	XMENNKXQEOBPBY-UHFFFAOYSA-N	294.460	5.138	0	40	CKAB	
CC(C)=CCC[C@@H](C)CCOC(=O)Nc1ccccc1	6442949	JOIZZGCSCGBVKP-OAHLLOKOSA-N	275.392	5.008	0	40	CKAB	
Cc1cc([C@H]2C[C@H]3CC[C@@H]2C3)c(O)c([C@@H]2C[C@@H]3CC[C@H]2C3)c1	18183294	AXOHAQBXUBUNOQ-CKYTUPMTSA-N	296.454	5.508	0	40	CKAB	
Cc1cc2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2cc1C	70461592	LNRBULKSMKRCGE-UHFFFAOYSA-N	298.389	5.514	0	40	CKAB	
CC[C@H](C(=O)c1ccc(OC(C)(C)C)cc1)c1ccccc1	575357358	ANVDQVHRCUTDCA-SFHVURJKSA-N	296.410	5.240	0	40	CKAB	
CCC[C@H](OC(C)C)n1c2ccccc2c2ccccc21	2111468	QMRVIAODQKKQPT-IBGZPJMESA-N	281.399	5.518	0	40	CKAB	biogenic
Cc1cc(C)cc(Nc2nc(-c3ccc(F)cc3)cs2)c1	6609243	JVAKCQJEOLRZST-UHFFFAOYSA-N	298.386	5.310	0	40	CKAB	
CCC(C)(C)c1ccc(Oc2cc(C)ccc2N)cc1	14629782	QFGQOTZDXJHBNC-UHFFFAOYSA-N	269.388	5.057	0	40	CKAB	
CC1CCC2(CC1)NC1=C(C[C@@H](C)CC1)C1=C2C[C@@H](C)CC1	73369206	UJUOMEWFAWLGNM-AQZMIJIOSA-N	299.502	5.729	0	40	CKAB	
CCCC(CCC)C(=O)c1csc2ccccc12	211846306	MFYSGBZDGBHVGJ-UHFFFAOYSA-N	260.402	5.300	0	40	CKAB	
O=C1CC[C@H](c2ccc(Cl)cc2Cl)c2ccccc21	494558	CADNHVPYLGFYJI-LBPRGKRZSA-N	291.177	5.102	0	40	CKAB	
CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](C(=O)O)CC2)CC1	100050843	VRPANQODGRNWRV-WNKDZCFJSA-N	280.452	5.264	0	40	CKAB	
C/C(=C\c1ccc(C(=O)O)cc1)c1ccc(C(C)C)s1	1774	GDDUESKGWJTHLR-ZRDIBKRKSA-N	286.396	5.130	0	40	CKAB	in-man
CCCCC1=NCCc2c1cc1c([nH]c3ccccc31)c2C	5053175	LQEUTOAJWNFEGL-UHFFFAOYSA-N	290.410	5.165	0	40	CKAB	
Fc1ccc(CSc2ccc(Cl)cc2)cc1Cl	95733477	ZCIYMVKBQQJKHT-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
Cc1ccc(P(C2CCCCC2)C2CCCCC2)cc1	95864361	NKVOVJOFRHVNKV-UHFFFAOYSA-N	288.415	5.768	0	40	CKAB	
O=C(C1CCCCC1)[C@@H]1CCCC[C@H]1CC1CCCCC1	1579162	XLJCNJIFXNVEDZ-RBUKOAKNSA-N	290.491	5.913	0	40	CKAB	
CC(C)(C)c1cccc(C(=O)CCC2CCCC2)c1	575357877	ZBXOXPQAMQVMKF-UHFFFAOYSA-N	258.405	5.137	0	40	CKAB	
CCC(CC)=C(c1ccccc1)c1ccc(OC)cc1	1643966	HQLGHGIRFSAVNF-UHFFFAOYSA-N	266.384	5.317	0	40	CKAB	
Cc1nn(-c2ccccc2)c2scc(-c3ccccc3)c12	16266204	RGLBBCAFWCSIDZ-UHFFFAOYSA-N	290.391	5.062	0	40	CKAB	
CCCCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	95887533	LBWPYRZGHYVSEL-MSOLQXFVSA-N	254.502	6.836	0	40	CKAB	biogenic
S=C1N(c2ccccc2)c2ccccc2C12CCCCC2	383254	AUKPRBHITLSKQW-UHFFFAOYSA-N	293.435	5.368	0	40	CKAB	
Clc1ccc(Cl)c(-c2nc3ccccc3s2)c1	567781	QUFITOPXYMPOHC-UHFFFAOYSA-N	280.179	5.270	0	40	CKAB	
CC1CCC(CCN(C)CCC2CCCCCCC2)CC1	1577321	YFJQQYMFHCJYKK-UHFFFAOYSA-N	293.539	5.885	0	40	CKAB	
CC[C@H](C)CCCCCCCCCCCC(=O)O	4556945	WWASUAHHCLARMF-HNNXBMFYSA-N	256.430	5.408	0	40	CKAB	biogenic,in-vitro
Cc1ccc2c(c1)[C@@H]1CCC(C)(C)C3=CC(C)(C)[C@H](N2)[C@@]31C	13550931	RHSCLTRBUNHRHG-UQASEVPWSA-N	295.470	5.665	0	40	CKAB	
Cc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1	39242804	NEKJSIXRWJMASU-UHFFFAOYSA-N	285.346	5.470	0	40	CKAB	
C[C@H](CC(=O)c1cc(Cl)cc(Cl)c1)CC(C)(C)C	575358038	DNZYRYYJKJCLPJ-SNVBAGLBSA-N	287.230	5.639	0	40	CKAB	
Clc1ccc(-n2c3c(c4ccccc42)CCCC3)cc1	325050	GSRWYCNDIKDQCA-UHFFFAOYSA-N	281.786	5.163	0	40	CKAB	
FC(F)(F)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1	1383424	GGADJBPCLUBUIQ-UHFFFAOYSA-N	295.691	5.507	0	40	CKAB	
C[C@H]1c2ccccc2[C@@H](C)c2c1cc(F)c1ccccc21	1692837	YBVNOGZXOWMIIN-QWHCGFSZSA-N	276.354	5.596	0	40	CKAB	
CCCCC1CCC(c2nnc(-c3ccccc3C)o2)CC1	2026824	DISOGSQCLDVDDI-UHFFFAOYSA-N	298.430	5.509	0	40	CKAB	
Cc1ccccc1CCC(=O)c1ccc(Cl)cc1Cl	2516398	SBHWLEXWTUYHIN-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
CC(C)c1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1	16575960	SNYSBUHSHZGKTO-UHFFFAOYSA-N	279.383	5.742	0	40	CKAB	
CCCCOc1cccc(CNc2ccccc2C(C)C)c1	19738326	HKJUIHLHQXXZAF-UHFFFAOYSA-N	297.442	5.601	0	40	CKAB	
Cc1ccc(Nc2nc3ccc(Cl)cc3s2)cc1	89065148	VMFKSCFBNNWREU-UHFFFAOYSA-N	274.776	5.002	0	40	CKAB	
Cc1cc(C)c(OC(=O)Nc2ccccc2)c(C(C)(C)C)c1	345653	GHHYHFFCSAAFHL-UHFFFAOYSA-N	297.398	5.212	0	40	CKAB	
CC[C@@H](C)COc1ccc2cc(Br)ccc2c1	1405401	DPQXIFBBJZRPMC-LLVKDONJSA-N	293.204	5.027	0	40	CKAB	
c1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)o2)cc1	1672436	AHZYJPPGJMXOPB-UHFFFAOYSA-N	296.369	6.281	0	40	CKAB	
CCCC[C@@H](CC)C(=O)Nc1cccc(Cl)c1Cl	2057697	HRFLCTWOAABRNZ-SNVBAGLBSA-N	288.218	5.148	0	40	CKAB	
c1ccc(-c2cc(-c3ccccc3)c3c([o+]2)CCCC3)cc1	2169196	KFSIPRKEVFFZLO-UHFFFAOYSA-N	287.382	5.774	0	40	CKAB	
c1csc(-c2nc(-c3c[nH]c4ccccc34)cs2)c1	6558003	JNAOUYFRYSZBHY-UHFFFAOYSA-N	282.393	5.020	0	40	CKAB	
Cc1ccc(-c2nc3cccc(Cc4ccccc4)c3o2)cc1	57352796	FMXLBMPCXKECOQ-UHFFFAOYSA-N	299.373	5.394	0	40	CKAB	
Cc1cc2c(s1)sc1ccc(Br)cc12	356984	JZKIOQPIAXCXEF-UHFFFAOYSA-N	283.215	5.187	0	40	CKAB	
Clc1ccc(-c2cc(Cl)cc(Cl)c2Cl)cc1	2566928	CITMYAMXIZQCJD-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
Oc1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)cc1	7847168	XQSZWMDEQHZCAX-UHFFFAOYSA-N	297.357	5.274	0	40	CKAB	
c1coc(-c2c3c(nc4c2oc2ccccc24)CCCC3)c1	12652201	ITQSZAGXJURXBU-UHFFFAOYSA-N	289.334	5.120	0	40	CKAB	
Cc1ccc(C)c(CSc2cn(C)c3ccccc23)c1	4059765	CTWHHIMNLBFDED-UHFFFAOYSA-N	281.424	5.087	0	40	CKAB	
CCCCC1(C(=O)O)CCC(C2CCCCC2)CC1	39953674	XBTQDFGFXQPXAQ-UHFFFAOYSA-N	266.425	5.018	0	40	CKAB	
CC/C(=C(/C[C@H](C)N(C)C)c1ccccc1)c1ccccc1	2022242	INEAPTBUYJMJOM-UAFUQJIBSA-N	293.454	5.348	0	40	CKAB	
CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)ccc1C2=O	12359061	WSEKTTAFOPSBSU-UHFFFAOYSA-N	292.422	5.493	0	40	CKAB	
CCCC(CCC)C(=O)c1cc(Cl)ccc1Cl	211831348	XQZDOSVUMRVTDZ-UHFFFAOYSA-N	273.203	5.393	0	40	CKAB	
C[C@@H]1[C@@H](B[C@H]2C[C@@H]3C[C@H]([C@@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C	263584111	KBGJOMVTAXYPAG-WTCPTMCSSA-N	286.312	5.404	0	40	CKAB	
c1ccc(Oc2nnc(-c3ccccc3)c3ccccc23)cc1	193382	PTGXMBPJFXPBQV-UHFFFAOYSA-N	298.345	5.089	0	40	CKAB	
CCCOc1ccc(CNc2cccc(Cl)c2C)cc1	20567357	BFRAWAOPRKZZTN-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
CC(C)(C)[C@H](NCc1ccc(Cl)s1)c1cccs1	72016050	PMTQWLDWVDKKRI-CYBMUJFWSA-N	299.892	5.340	0	40	CKAB	
CCc1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1	73634618	PGNGTOUNMWSXGX-UHFFFAOYSA-N	291.181	5.099	0	40	CKAB	
CC[C@]1(O)CC[C@@H]2[C@@H]3CC=C4CCCC[C@@H]4[C@H]3CC[C@]21C	256463072	VGXLQFPZGUQVQW-IOXPTURASA-N	288.475	5.090	0	40	CKAB	
Cc1ccccc1N(Cc1ccccc1)Cc1ccccc1	1513797	FHAXLHLMGNIQNV-UHFFFAOYSA-N	287.406	5.202	0	40	CKAB	
Cc1cc(C)c(CCC(=O)c2c(C)cc(C)cc2C)c(C)c1	1662239	HBGWYVWVBMOSMK-UHFFFAOYSA-N	294.438	5.353	0	40	CKAB	
Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1Cc1ccccc1	3056963	ZKUOPRFPRYLKDM-UHFFFAOYSA-N	294.482	6.181	0	40	CKAB	
CCCCCCC(=O)c1ccc(Oc2ccccc2)cc1	95917341	RBEZFVLVMFJLFA-UHFFFAOYSA-N	282.383	5.632	0	40	CKAB	
CC[C@H](C(=O)c1ccc(Cl)cc1Cl)c1ccccc1	110174162	PPCKLMPIEARNSF-ZDUSSCGKSA-N	293.193	5.370	0	40	CKAB	
CCCCc1ccccc1CCCCc1ccccc1	2002106682	DHUJIHJBOJBSNF-UHFFFAOYSA-N	266.428	5.595	0	40	CKAB	
CCCOc1ccccc1CNc1ccc(C)c(Cl)c1	32145961	GUYBRWUEAPBVQF-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
COc1ccc(-c2ccc(-c3cccs3)s2)cc1	95889645	HRPCSLCDFGYWKL-UHFFFAOYSA-N	272.394	5.152	0	40	CKAB	
Fc1c(-c2ccccc2)cc(Cl)cc1-c1ccccc1	1857795163	QJEXFCYSSSEZOP-UHFFFAOYSA-N	282.745	5.813	0	40	CKAB	
Clc1ccccc1-c1ccc(Cl)c(Cl)c1Cl	2566918	SEWHDNLIHDBVDZ-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
O=C(O)CCCCCCCCCCCC[C@@H]1C=CCC1	3978629	XMVQWNRDPAAMJB-QGZVFWFLSA-N	280.452	5.718	0	40	CKAB	biogenic,in-vitro
c1ccc(-c2cc(-c3ccco3)c(-c3ccccc3)nn2)cc1	4539317	GYOQJGFNZAMIIW-UHFFFAOYSA-N	298.345	5.071	0	40	CKAB	
CCCCC/C=C/C/C=C/CC/C=C/CCCC(=O)O	33822140	HXQHFNIKBKZGRP-JRVLCRGASA-N	278.436	5.661	0	40	CKAB	
Cc1ccc2nc(-c3ccc(Cl)c(Cl)c3)oc2c1C	73639970	UBSGRRLMCSDGRT-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C(=O)[C@@]3(C)CC[C@]21C3	100761386	KQWRECMMRGLTCH-SSRYDLFMSA-N	288.475	5.378	0	40	CKAB	biogenic
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3CC=CC[C@]3(C)[C@H]1CC2	118930879	NTDNQJMXFXTZLE-UGCZWRCOSA-N	258.449	5.585	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(F)cc1C(F)(F)F	382712677	HZJWZOLKWBNLSJ-SNVBAGLBSA-N	290.300	5.244	0	40	CKAB	
CCOc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1	1467709	YEMODLHXTXSMAT-UHFFFAOYSA-N	296.410	5.041	0	40	CKAB	
CC(C)c1ccc([C@@H](C)[C@@H](C)c2ccc(C(C)C)cc2)cc1	2187234	BVDNECNFVTXRDV-HDICACEKSA-N	294.482	6.841	0	40	CKAB	
COc1ccc(C(C)(c2ccccc2)c2ccccc2)cc1	5633656	SMSPUOPJMJYKCQ-UHFFFAOYSA-N	288.390	5.050	0	40	CKAB	
CCCC/C=C\CCCCCCCCOC(C)=O	12405099	XXPBOEBNDHAAQH-SREVYHEPSA-N	254.414	5.027	0	40	CKAB	
Cc1cccc2[nH]c([C@@H](C)Oc3ccc(C(C)C)cc3)nc12	16903921	PVGYHOHJPWLKQM-CQSZACIVSA-N	294.398	5.135	0	40	CKAB	
CC1(C)C2=C(c3ccccc31)C(C)(C)c1ccccc12	95093110	QWHZIRWZLWBQBB-UHFFFAOYSA-N	260.380	5.180	0	40	CKAB	
C=C[C@](C)(O)[C@H](CC=C(C)C)C/C=C(\C)CCC=C(C)C	113228401	KVEPFVDEKGADEO-IIQKDHFLSA-N	290.491	5.979	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(-c2ccccc2)cc1	211912311	SNFULXVFONGGJF-UHFFFAOYSA-N	280.411	5.753	0	40	CKAB	
Brc1cc2ccccc2cc1-c1ccccc1	71256888	GDQSRRFKYLCYMF-UHFFFAOYSA-N	283.168	5.269	0	40	CKAB	
C1=CC2=C(c3ccccc3)S[C@@H](c3ccccc3)[C@H]2C=C1	95862907	DIBPUWUGPYTJPK-HKUYNNGSSA-N	288.415	5.628	0	40	CKAB	
Cc1ccc2c(c1)-c1cc(C)ccc1C2c1ccccc1	104057486	ZPGNDOQROPBQIA-UHFFFAOYSA-N	270.375	5.464	0	40	CKAB	
CC[C@H](C)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1	261508234	QQPMLXCCQIYYCA-ZDUSSCGKSA-N	276.464	5.804	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccccc1-c1ccccc1	575357493	HGPDFYPZZZWTRJ-INIZCTEOSA-N	280.411	5.753	0	40	CKAB	
Cc1cc(Nc2cccc(Cl)c2C)c2ccccc2n1	6235774	FCWPNSUURGTSIY-UHFFFAOYSA-N	282.774	5.249	0	40	CKAB	
CC1=C(/C=C/C(C)=C/C=C\C(C)=C/CO)C(C)(C)CCC1	33955641	FPIPGXGPPPQFEQ-PXXZYBOJSA-N	286.459	5.510	0	40	CKAB	world
CC(C)(C)c1cc(-c2ccccc2)cc(C(C)(C)C)c1O	2149964	JIEWQZNTUPWNMX-UHFFFAOYSA-N	282.427	5.654	0	40	CKAB	
COc1ccc(C2(c3ccc(F)cc3)CCCCC2)cc1	2683905	YLUPGLULZQTUNR-UHFFFAOYSA-N	284.374	5.085	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1c(C)c(C)cc(C)c1C	37353664	OHZVCYDGGXCFSF-INIZCTEOSA-N	260.421	5.319	0	40	CKAB	
CCCCCC[C@@H](C)CCCCCCCCC(=O)OC	38779717	WSFXDGJCECYESJ-QGZVFWFLSA-N	284.484	5.887	0	40	CKAB	
Cc1ccc(-c2nc3ccc(C)cc3s2)c(Cl)c1	73635063	ABRLROKFTICHBC-UHFFFAOYSA-N	273.788	5.234	0	40	CKAB	
FC1(F)S[C@H]2CCCCCCCCCC[C@H]2C1(F)F	1640661	SNQYPOWAUMTABQ-NEPJUHHUSA-N	298.389	5.861	0	40	CKAB	
Cc1cc(C)c([C@H](O)c2c(C)c(C)c(C)c(C)c2C)c(C)c1	1711005	DEFZSACJSJAOMV-NRFANRHFSA-N	296.454	5.236	0	40	CKAB	
C(=C/c1cccc2ccccc12)\c1nc2ccccc2s1	6566302	GHHRACMERDGPLU-OUKQBFOZSA-N	287.387	5.620	0	40	CKAB	
c1ccc(-c2c3c(nc4ccccc24)CCCCCC3)cc1	13161630	CMVJFESKHHFAEU-UHFFFAOYSA-N	287.406	5.561	0	40	CKAB	
CCCCCC1(C(=O)O)CCC(C2CCCCC2)CC1	39953675	RIRTZENMYZJOBZ-UHFFFAOYSA-N	280.452	5.408	0	40	CKAB	
CCCCCC(=O)c1ccc(C2CCCCC2)cc1	55111542	AQGQFAYRXWDTNS-UHFFFAOYSA-N	258.405	5.497	0	40	CKAB	
Cc1ccc(-c2noc(-c3ccc(C(C)(C)C)cc3)n2)cc1	203211	RKAMPXVMKITMCX-UHFFFAOYSA-N	292.382	5.010	0	40	CKAB	
C[C@@H](CC(C)(C)C)[C@@H](CO)CC[C@@H](C)CC(C)(C)C	4897228	XVTOMLAMPUXGPS-OWCLPIDISA-N	270.501	5.520	0	40	CKAB	in-vitro
CCC(=O)CCCCCCCCCCCCCCC(=O)O	5768058	VVQWXWRLWZLELC-UHFFFAOYSA-N	298.467	5.512	0	40	CKAB	
Fc1ccc([C@H]2O[C@H]3CCCC[C@@H]3c3sccc32)cc1	8783018	DVSSQOIOQHAJIM-CWRNSKLLSA-N	288.387	5.033	0	40	CKAB	
Cc1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1	43257998	XEUIXMKCTQPQBK-UHFFFAOYSA-N	284.362	5.205	0	40	CKAB	
Cc1cc(Nc2ccccc2)ncc1SC(C)(C)C	72223328	UAWQMMDAWSHBSJ-UHFFFAOYSA-N	272.417	5.024	0	40	CKAB	
CCCCCCn1c2ccccc2c2ccccc21	3633925	SHUQFBKCOHURJQ-UHFFFAOYSA-N	251.373	5.375	0	40	CKAB	
Cc1cc2c(o1)-c1c(oc3ccccc13)CC[C@H]2C	5541763	XTAFFVUMTVDKQF-SNVBAGLBSA-N	252.313	5.051	0	40	CKAB	biogenic
Cc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)o1	9364920	APWREADGMFDHJW-UHFFFAOYSA-N	285.387	5.087	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(-c2ccccc2)cc1	37354707	VGXQMJCBCIAWEC-MRXNPFEDSA-N	280.411	5.753	0	40	CKAB	
Clc1cc2c(c(Cl)c1Cl)Oc1ccccc1O2	2569333	SKMFBGZVVNDVFR-UHFFFAOYSA-N	287.529	5.545	0	40	CKAB	
Cc1ccccc1-c1nc(-c2ccc(F)cc2F)cs1	20606188	NXJOFJROHDLVHN-UHFFFAOYSA-N	287.334	5.064	0	40	CKAB	
Clc1ccc(-c2ccccc2Cl)cc1Cl	2007783	RIMXLXBUOQMDHV-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	biogenic
CC(C)(C)c1cc(-c2ccc(Cl)cc2)c2ccccc2n1	32616735	KYBOIEZWYNBHFL-UHFFFAOYSA-N	295.813	5.853	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)C(C)(C)C)cc2)cc1	575243079	PNKIKLCEPXQBPZ-UHFFFAOYSA-N	280.411	5.535	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)[C@@H](C)CCC)cc2)cc1	575358973	MWZLHAUTCDBTIK-INIZCTEOSA-N	294.438	5.925	0	40	CKAB	
Cc1cc(Nc2ccc(Cl)cc2C)c2cccc(C)c2n1	256301	IOCOYSIFFKLANU-UHFFFAOYSA-N	296.801	5.557	0	40	CKAB	
C[C@@H](CC(=O)c1ccc(C(C)(C)C)cc1)CC(C)(C)C	37354759	KNACMIZBACXICA-AWEZNQCLSA-N	274.448	5.629	0	40	CKAB	
CCCCCCSC[C@@H](C)SCCCCCC	5418313	BEVARWJQIYXANW-OAHLLOKOSA-N	276.555	6.002	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cc(Cl)ccc1C	223069869	OEJZBMWUFSTPGD-LBPRGKRZSA-N	252.785	5.048	0	40	CKAB	
C[C@@H](CC[C@H](CO)[C@@H](C)CC(C)(C)C)CC(C)(C)C	4897227	XVTOMLAMPUXGPS-HRCADAONSA-N	270.501	5.520	0	40	CKAB	
CC[C@@H](C)c1ccccc1OCCNc1ccc(C)c(C)c1	19738402	RTCZJQPEDPQOPB-OAHLLOKOSA-N	297.442	5.308	0	40	CKAB	
CC(C)(C)c1ccc(CNc2ccc(Cl)cc2)cc1	21512995	BPEVKXBECBWIFY-UHFFFAOYSA-N	273.807	5.250	0	40	CKAB	
O=C1CC[C@H](c2cccc(Cl)c2Cl)c2ccccc21	34478305	KQSGFYNUBMDREY-NSHDSACASA-N	291.177	5.102	0	40	CKAB	in-vitro
CC[C@H](C(=O)c1cc(Cl)ccc1Cl)c1ccccc1	37378121	ACPLRTYSAPDJMV-ZDUSSCGKSA-N	293.193	5.370	0	40	CKAB	
Cc1nc(SC(C)(C)C)ccc1SC(C)(C)C	72224918	FCAHKTGWINOULU-UHFFFAOYSA-N	269.479	5.171	0	40	CKAB	
Cc1ccc(-c2nc3ccccc3n2-c2cccc(C)c2)cc1	73739918	KPOKRKHCYSBBBG-UHFFFAOYSA-N	298.389	5.309	0	40	CKAB	
COc1ccc2nc(Nc3ccc(C(C)C)cc3)sc2c1	89065152	WBPWIXHUYOGTKZ-UHFFFAOYSA-N	298.411	5.172	0	40	CKAB	
CCCC(CCC)C(=O)c1ccccc1-c1ccccc1	575357828	UNKRGAJVVODGEV-UHFFFAOYSA-N	280.411	5.753	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cccc(C)c1Cl	575361536	PVBVJVFXMHGZNP-GFCCVEGCSA-N	252.785	5.048	0	40	CKAB	
Cc1ccc(Nc2ccc(-c3ccccc3)cc2)cc1	5330819	VVXMPSBPRUKVKF-UHFFFAOYSA-N	259.352	5.406	0	40	CKAB	
CCCCC[C@H]1CC[C@H](CCC2CCC(=O)CC2)CC1	100035287	ISFMATRVDNBZMP-CALCHBBNSA-N	278.480	5.913	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)CC(C)(C)C)cc2)cc1	575358851	GYSSVOKMXYPANH-UHFFFAOYSA-N	294.438	5.925	0	40	CKAB	
ClC1=C(Cl)C(=C2CCCC2)C(Cl)=C1Cl	1566021	LJEBHFNJHCEIIN-UHFFFAOYSA-N	269.986	5.249	0	40	CKAB	
CC/C(=C(/C[C@@H](C)N(C)C)c1ccccc1)c1ccccc1	2022240	INEAPTBUYJMJOM-SGRLSNSRSA-N	293.454	5.348	0	40	CKAB	
Cc1cc([C@H]2C[C@@H]3CC[C@H]2C3)c(O)c([C@@H]2C[C@H]3CC[C@@H]2C3)c1	1433941	AXOHAQBXUBUNOQ-XFZGEKFBSA-N	296.454	5.508	0	40	CKAB	
CC[C@@H](OC(C)C)n1c2ccccc2c2ccccc21	2109869	CNGNHNRSFJDETB-GOSISDBHSA-N	267.372	5.128	0	40	CKAB	biogenic
CC(C)=C[C@H]1[C@@H](C(=O)Nc2c(C)cccc2C(C)C)C1(C)C	58061183	XQCVIARVGYDQHF-IRXDYDNUSA-N	299.458	5.295	0	40	CKAB	
CCCCCCSc1cccc(C(=O)C(F)(F)F)c1	95731507	MRGRKQNGQZIVTB-UHFFFAOYSA-N	290.350	5.104	0	40	CKAB	
Cc1cc(Cl)ccc1C(=O)c1ccc(Cl)c(Cl)c1	95916474	VZDHUSGNHPSNEB-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
CC[C@H](C(=O)c1ccc(F)c2ccccc12)c1ccccc1	316206853	NATGKRCZVUBPNC-HNNXBMFYSA-N	292.353	5.355	0	40	CKAB	
CCCCCC[C@H](C)NCc1cccc2ccccc12	4695054	GWWSXDUHNWOZPU-INIZCTEOSA-N	269.432	5.288	0	40	CKAB	
Cc1cc(Cl)ccc1C(=O)c1cccc2ccccc12	95916469	KHBSZRZSZGYYQI-UHFFFAOYSA-N	280.754	5.033	0	40	CKAB	
Cc1ccc2c(c1)[C@@H](c1ccccc1)[C@@H](c1ccccc1)N2	3852515	ZXBKACYTQXFSBP-NHCUHLMSSA-N	285.390	5.294	0	40	CKAB	biogenic
CCCCCOP(OCCCCC)OCCCCC	34128382	CVWUIWZKLYGDNJ-UHFFFAOYSA-N	292.400	5.834	0	40	CKAB	
FC(F)=C(c1ccc(F)cc1)c1cccc2ccccc12	66055347	JRDDQXZWJKMYRR-UHFFFAOYSA-N	284.280	5.635	0	40	CKAB	
Cc1cccc(C(=O)c2ccc3c(c2)oc2ccccc23)c1	226296299	JDVCRPOMEIYWAJ-UHFFFAOYSA-N	286.330	5.125	0	40	CKAB	
CCC[C@@H](C)C(=O)c1ccc(-c2ccccc2)c(F)c1	575357730	UHNUHSBBZSBUFW-CYBMUJFWSA-N	270.347	5.112	0	40	CKAB	
Cc1ccc2cccc(-c3cccc4ccccc34)c2n1	1647292	DKPWNBCMBXMQCN-UHFFFAOYSA-N	269.347	5.363	0	40	CKAB	
CC(C)CC[C@H](CCN[C@H](C)c1ccccc1)c1ccco1	5268359	FTVXPLWEAUXBLY-IEBWSBKVSA-N	299.458	5.540	0	40	CKAB	
CC1=C(/C=C\C(C)=C/C=C\C(C)=C/CO)C(C)(C)CCC1	38657182	FPIPGXGPPPQFEQ-PZNZPNBUSA-N	286.459	5.510	0	40	CKAB	world
Cc1cc(C)c2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2c1	70462773	IRIJWAWBUODBDR-UHFFFAOYSA-N	291.181	5.154	0	40	CKAB	
C1=C2[C@H](CCC1)C1(CCCCC1)O[C@H]1CCCC[C@H]21	4817613	IMFLUMXQDKOHDN-IKGGRYGDSA-N	260.421	5.005	0	40	CKAB	
Clc1ccc(-c2cc(-c3cc4ccccc4o3)n[nH]2)cc1	216696186	BCRDQCRUFSSDSS-UHFFFAOYSA-N	294.741	5.143	0	40	CKAB	
CCC[C@@H](C)C(=O)c1ccc(OCc2ccccc2)cc1C	394798702	ROWZJASEABMXGH-OAHLLOKOSA-N	296.410	5.193	0	40	CKAB	
Clc1ccc(Cc2nc3ccccc3s2)c(Cl)c1	1622415	HFLUGKGRRIVSGJ-UHFFFAOYSA-N	294.206	5.194	0	40	CKAB	
CC(C)c1ccc([C@@H](C)[C@H](C)c2ccc(C(C)C)cc2)cc1	2187236	BVDNECNFVTXRDV-ROUUACIJSA-N	294.482	6.841	0	40	CKAB	
CC(C)c1ccc(-c2ccccc2)nc1-c1ccccc1	3204400	MGFNJXKHTYRQPX-UHFFFAOYSA-N	273.379	5.539	0	40	CKAB	
Clc1cc(/C=C\c2ccccc2)c2ccccc2n1	5004811	VLBJXKYNRYYCAO-KHPPLWFESA-N	265.743	5.059	0	40	CKAB	
CC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	16051587	GGYKPYDKXLHNTI-AABGKKOBSA-N	282.556	7.472	0	40	CKAB	in-vitro
CCCC[C@H](CC)C(=O)c1cccc(Cl)c1C	575357966	PEPNMXJVJPOFRG-LBPRGKRZSA-N	252.785	5.048	0	40	CKAB	
c1ccc2c(Cc3csc4ccccc34)csc2c1	1575229	NTLMOKGOSPXFAF-UHFFFAOYSA-N	280.417	5.707	0	40	CKAB	
CCCCOc1c(Cl)c(Cl)cc(Cl)c1Cl	1577730	IJVHFDIDNXFTFW-UHFFFAOYSA-N	288.001	5.479	0	40	CKAB	
CCCCC(=O)CCCCCCCCC(=O)CCCC	4976487	HIEUZMIPICREPQ-UHFFFAOYSA-N	282.468	5.626	0	40	CKAB	
O=C1CC[C@@H](c2cccc(Cl)c2Cl)c2ccccc21	34478304	KQSGFYNUBMDREY-LLVKDONJSA-N	291.177	5.102	0	40	CKAB	in-vitro
Cc1cc2[nH]c(-c3ccc(C(C)(C)C)cc3)nc2cc1Cl	73639773	MVJHJUYELJCSIM-UHFFFAOYSA-N	298.817	5.489	0	40	CKAB	
Cc1ccc(Cl)cc1-c1ccc(Br)cc1	95730470	LBFGAXHKDGHABR-UHFFFAOYSA-N	281.580	5.078	0	40	CKAB	
CC(C)CCC[C@H](C)CC[C@@H]1C[C@H](C)CC[C@H]1C	95887524	XHVBQPDSEXIKTL-BSDSXHPESA-N	252.486	6.301	0	40	CKAB	
CC(C)[C@](C)(c1ccccc1)[C@@](C)(c1ccccc1)C(C)C	196149878	MXPFGLQFUKPBEZ-FGZHOGPDSA-N	294.482	6.214	0	40	CKAB	
c1ccc2c(c1)Cc1ccc(-c3nc4ccccc4o3)cc1-2	216773245	GDMMPPBDCNFRCX-UHFFFAOYSA-N	283.330	5.066	0	40	CKAB	
C[Si](C)(C)[C@@H]1[C@H]2CCCC[C@H]2[C@H]2CCCC[C@H]21	263605325	PPHPTPAEMBEPSN-HUSMAVQQSA-N	250.502	5.321	0	40	CKAB	
CC1c2c(ccc3ccccc23)Oc2ccc3ccccc3c21	1679834	OMEFPQZHGYVKFV-UHFFFAOYSA-N	296.369	6.251	0	40	CKAB	
Clc1cc(Cl)c(-c2ccccc2)c(Cl)c1Cl	2566926	HOBRTVXSIVSXIA-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	
c1ccc(-c2nc(-c3cccc4ccccc34)cs2)cc1	6242883	PBIRRIXLKXYYBC-UHFFFAOYSA-N	287.387	5.630	0	40	CKAB	
C(/C=C\c1ccccc1)=C/C=C/C=C/c1ccccc1	83252753	ZENGMMQJMCPHTK-BDXOBEJESA-N	258.364	5.526	0	40	CKAB	
Cc1coc2c1c(C)cc1oc(=S)c3c(c12)CCCC3	13729263	YEIIPHJBDGUFQK-UHFFFAOYSA-N	284.380	5.404	0	40	CKAB	
Cc1ccc(Sc2csc(-c3ccccc3)n2)cc1	16742099	BZHWNSGDHRFEGW-UHFFFAOYSA-N	283.421	5.270	0	40	CKAB	
CC1CCC2(CC1)NC1=C(C[C@H](C)CC1)C1=C2C[C@H](C)CC1	73369209	UJUOMEWFAWLGNM-FMPZLKCCSA-N	299.502	5.729	0	40	CKAB	
CC(=O)c1cc(-c2ccccc2)nc2c(C)c(Cl)ccc12	1703603	NYFMEHHDLYOUCQ-UHFFFAOYSA-N	295.769	5.066	0	40	CKAB	
CC/C(=C(\CC)c1ccc(OC)cc1)c1ccc(O)cc1	1747888	CKMDPZMWUZDKAI-HNENSFHCSA-N	282.383	5.132	0	40	CKAB	
CSc1ccc(C(C)(C)C)n1-c1ccc(Cl)cc1	16323301	JLNVAELUVREWBU-UHFFFAOYSA-N	279.836	5.150	0	40	CKAB	
Cc1cc(C)c2nc(-c3cc(Cl)ccc3Cl)[nH]c2c1	70462772	IRPFSHGBCSCXAB-UHFFFAOYSA-N	291.181	5.154	0	40	CKAB	
c1ccc2c(c1)sc1ccc3c(c12)CCCCC3	993471	ZCFLGSKSWFBQSI-UHFFFAOYSA-N	252.382	5.323	0	40	CKAB	
Cc1cc2ccc3c(c2[nH]1)[C@H](C)CC31CCCCC1	1294120	NQGFTPWLXYJFMO-GFCCVEGCSA-N	253.389	5.185	0	40	CKAB	biogenic
CC(C)c1cccc(C(C)C)c1NC(=O)C[C@H]1C=CCC1	12979965	GJHYRASLGHYINB-HNNXBMFYSA-N	285.431	5.228	0	40	CKAB	
Clc1ccc2oc(-c3ccc4ccccc4c3)nc2c1	73639223	GJHWPMLVAFLIJT-UHFFFAOYSA-N	279.726	5.301	0	40	CKAB	
C[C@@]1(c2ccccc2)C(Cl)(Cl)[C@@]1(C)c1ccccc1	345377	VTZAYOTUZADAOF-HOTGVXAUSA-N	291.221	5.090	0	40	CKAB	
Cc1ccc2nc(-c3ccco3)cc(-c3ccccc3)c2c1	2376271	BQWNXMXAZQYWMI-UHFFFAOYSA-N	285.346	5.470	0	40	CKAB	
c1ccc(Oc2ccc(NCc3cccs3)cc2)cc1	8436282	XZUPVFJPRIRWBR-UHFFFAOYSA-N	281.380	5.153	0	40	CKAB	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1	12496767	FPIPGXGPPPQFEQ-MKOSUFFBSA-N	286.459	5.510	0	40	CKAB	endogenous,in-man
CCC[C@@H](C)CCCC(=O)c1ccc2cc(OC)ccc2c1	1689995	FXIRPFLYEJSLGZ-OAHLLOKOSA-N	298.426	5.638	0	40	CKAB	
Fc1ccc2nc(-c3cccc4ccccc34)sc2c1	45919991	QWPFSRPLKDACEJ-UHFFFAOYSA-N	279.339	5.256	0	40	CKAB	
C1=C[C@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21	49581136	ZWNSTLVIVXZVBW-QFIPXVFZSA-N	282.386	5.707	0	40	CKAB	in-vitro
Oc1cc(/N=N/c2ccc(Cl)cc2)c2ccccc2c1	107608982	RKMSSBCWGZJOSE-VHEBQXMUSA-N	282.730	5.614	0	40	CKAB	
C[C@H](CC(=O)c1cccc(F)c1Cl)CC(C)(C)C	575361409	BCUFCAXXRWPNMW-SNVBAGLBSA-N	270.775	5.124	0	40	CKAB	
CC1=C(/C=C/C=C/C=C/C(C)=C\C(=O)O)C(C)(C)CCC1	584578329	QDQFBGFJDHGOSE-NRYWUBGHSA-N	286.415	5.213	0	40	CKAB	
CC(C)c1ccc(OC(=O)Oc2ccc(C(C)C)cc2)cc1	1679159	FAMYXRBOUQOMGA-UHFFFAOYSA-N	298.382	5.511	0	40	CKAB	
Cc1cccc(CCC(=O)c2c(Cl)cccc2Cl)c1	85651830	AMENFXIJNRGAJK-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
CCCCCC[Si](CCCCCC)CCCCCC	195814932	ISPSHPOFLYFIRR-UHFFFAOYSA-N	283.596	7.222	0	40	CKAB	
Cc1cc(C)cc(-c2nccc3ccc(C(C)C)cc23)c1	200761931	VLVRGHLEWXQWSK-UHFFFAOYSA-N	275.395	5.642	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(F)c(C(F)(F)F)c1	228486244	CVCOWCOEQOFLMH-SNVBAGLBSA-N	290.300	5.244	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(F)c(C(F)(F)F)c1	228486396	YOASSXFDGZYCID-UHFFFAOYSA-N	290.300	5.244	0	40	CKAB	
CCCCCn1c(-c2cccc(C)c2)nc2ccccc21	5234763	QVNQLKRLMYARFB-UHFFFAOYSA-N	278.399	5.202	0	40	CKAB	
CCO[C@@H](CC)n1c2ccccc2c2cc(Cl)ccc21	5478672	UYVGWMXYSGTTKB-KRWDZBQOSA-N	287.790	5.393	0	40	CKAB	
N[C@@H](CC1CCCC1)c1ccc(Oc2ccccc2)cc1	21047341	QKFUCIVFQJXZAA-IBGZPJMESA-N	281.399	5.059	0	40	CKAB	
Cc1cccc(C)c1[C@@H](C)[C@H](C)c1c(C)cccc1C	2187140	FFAVWFCMRWYSIG-ROUUACIJSA-N	266.428	5.827	0	40	CKAB	
CC[C@H](C)c1ccccc1NC(=O)[C@@H](CC)c1ccccc1	4666314	AJAARHRLTAWTRL-RDJZCZTQSA-N	295.426	5.332	0	40	CKAB	
CCc1ccc(/C=C/c2nc3ccccc3s2)cc1	7141270	CNWXAIRJYSCKOG-VAWYXSNFSA-N	265.381	5.029	0	40	CKAB	
Cc1cc(C)cc(NCc2ccccc2OCCC(C)C)c1	19737757	HCKNGDCQPLEZQG-UHFFFAOYSA-N	297.442	5.340	0	40	CKAB	
CCC/C=C\CCCCCCCCCOC(C)=O	33839657	LAXUVNVWTBEWKE-WAYWQWQTSA-N	254.414	5.027	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(C(F)(F)F)cc1	165319214	BXKGFHHYSKSOTB-NSHDSACASA-N	272.310	5.105	0	40	CKAB	
c1ccc(Oc2ccc(-c3ccc4ccccc4n3)cc2)cc1	1395329	RRHQEDQRRLCSHA-UHFFFAOYSA-N	297.357	5.694	0	40	CKAB	
c1ccc([C@@H]2C[C@@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1	19369907	GUWDVBGTMKIQDY-FKBYEOEOSA-N	299.417	5.246	0	40	CKAB	
Clc1ccc(CNc2ccc(Cl)cc2Cl)cc1	21518796	USQUDVMUOGHJIN-UHFFFAOYSA-N	286.589	5.259	0	40	CKAB	
Cc1cc(C)c2nc(Nc3ccccc3C)cc(C)c2c1	41127813	MPMPLZKKMIOLJH-UHFFFAOYSA-N	276.383	5.212	0	40	CKAB	
C1=C2[C@@H]3CCCC[C@@H]3O[C@@H](c3ccccc3)[C@@H]2CCC1	4023133	LPIUFHIVFBMKNS-RDGPPVDQSA-N	268.400	5.043	0	40	CKAB	biogenic
CC(C)[C@@H]1CC[C@H](C)[C@@]2(C[C@H]2c2ccc(Cl)cc2)C1=O	245265686	GZAFYXSXAKSBJX-VYSRMENRSA-N	290.834	5.085	0	40	CKAB	
CC(C)c1cc(-c2ccccc2)nc(-c2ccccc2)c1	2273650	PKTNKBSGVSQELI-UHFFFAOYSA-N	273.379	5.539	0	40	CKAB	
CC1=CCCC(C)(C)/C1=C/C=C(C)/C=C/C=C(\C)CCO	101925482	LWSSYLJSLZBNKE-YIAYGWAFSA-N	286.459	5.510	0	40	CKAB	in-vitro
c1ccc(Cc2[nH]c3ccccc3c2-c2ccccc2)cc1	1734960	HGFVIHWBUPHFKB-UHFFFAOYSA-N	283.374	5.426	0	40	CKAB	
CCc1ccc(NC(=O)c2ccccc2SC(C)C)cc1	8479980	WQJXUGBIGYANIW-UHFFFAOYSA-N	299.439	5.002	0	40	CKAB	
CCCCCNC(=O)Nc1c(C(C)C)cccc1C(C)C	58829237	HHGHQTNXQOZKFT-UHFFFAOYSA-N	290.451	5.245	0	40	CKAB	
Cc1ccc(Sc2cc(C)c3cccc(C)c3n2)cc1	1389603	RRKPSWRXBKRCBQ-UHFFFAOYSA-N	279.408	5.311	0	40	CKAB	
CCC[C@H]1O[C@](C)(c2ccc3ccccc3c2)OC[C@H]1CC	4723091	MIXGAJNTDKIVBZ-CDHQVMDDSA-N	298.426	5.254	0	40	CKAB	
Fc1ccc([C@@H]2O[C@H]3CCCC[C@@H]3c3sccc32)cc1	12429177	DVSSQOIOQHAJIM-BPUTZDHNSA-N	288.387	5.033	0	40	CKAB	
CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@]21C	263592833	AOXRBFRFYPMWLR-IOXPTURASA-N	288.475	5.090	0	40	CKAB	
CCCCCc1ccc(C(=O)C(CCC)CCC)cc1	575358864	IDYYJGKULXMXKS-UHFFFAOYSA-N	274.448	5.818	0	40	CKAB	
CCCCCCOc1ccc(-c2ccccc2)cc1	2022874	WXCWDAITWLXDFA-UHFFFAOYSA-N	254.373	5.313	0	40	CKAB	biogenic
c1ccc2c(c1)Oc1ccccc1C2c1cc2ccccc2o1	4016038	JPXCPRDDZQVMSB-UHFFFAOYSA-N	298.341	5.719	0	40	CKAB	
CCOc1ccc(-c2nc(C)sc2-c2ccccc2)cc1	32131501	RYRXMUDKUUGLJD-UHFFFAOYSA-N	295.407	5.184	0	40	CKAB	
Clc1ccc(-c2cc3cc(Cl)ccc3o2)c(Cl)c1	216944215	QYNPAPBCCOQIFV-UHFFFAOYSA-N	297.568	6.060	0	40	CKAB	
C[C@H](OC(C)(C)C)n1c2ccccc2c2ccccc21	2591368	DYDIEZQOCQOAKV-ZDUSSCGKSA-N	267.372	5.128	0	40	CKAB	
CCSc1ccccc1C(=O)Nc1ccccc1C(C)C	6439995	XZUWLARPUDFLBE-UHFFFAOYSA-N	299.439	5.174	0	40	CKAB	
O=C1[C@@H]2CCCCCCCCC[C@@H]1Cc1ccccc1C2	2165611	KGRNTKRZZDVWRU-RTBURBONSA-N	284.443	5.111	0	40	CKAB	
CCc1ccc(CC)c2c1NC1(CCCCC1)C[C@H]2C	1861006	CXBDXDSHJIEBMT-CQSZACIVSA-N	271.448	5.433	0	40	CKAB	
CCC[C@H](C)[C@@H]1C[C@@H]([C@H](C)CCC)CC[C@@H]1OC(C)=O	4692397	BGHKYARLTOQIKZ-SRIISGBFSA-N	282.468	5.207	0	40	CKAB	
CSc1ccc(/C=C\c2ccnc3ccccc23)cc1	16925386	ULHYTJRGRNPACD-TWGQIWQCSA-N	277.392	5.127	0	40	CKAB	
CCCCC[C@@H]1O[C@H]1C/C=C/CCCCCCCC(=O)O	28768460	CCPPLLJZDQAOHD-BAMWUGHESA-N	296.451	5.096	0	40	CKAB	
Cc1ccc([C@@H]2C3=C(CCCC3)Oc3ccccc32)cc1	975677	ZMJOKWUJRVRRIN-FQEVSTJZSA-N	276.379	5.347	0	40	CKAB	
S=c1scc(C23CC4CC(CC(C4)C2)C3)s1	20428867	KEORMKVBMWUXNW-UHFFFAOYSA-N	268.472	5.007	0	40	CKAB	
CCCOc1cccc(CNc2cccc(Cl)c2C)c1	32146008	QGMJMVULDXWVID-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
FC(F)(F)c1ccc(Cl)c(C(F)(F)F)c1Cl	77012018	DZWZXJXAOQPCMP-UHFFFAOYSA-N	282.998	5.031	0	40	CKAB	
C[C@H](CC(=O)c1cc(F)ccc1Cl)CC(C)(C)C	97889350	VVBSQYLNOPUYPD-SNVBAGLBSA-N	270.775	5.124	0	40	CKAB	
C1=Nc2ccccc2/C1=C\c1cccc2ccccc12	1735888	ZHXRMCTZRVWINW-VBKFSLOCSA-N	255.320	5.096	0	40	CKAB	
Cc1ccc(N[C@H]2C[C@@H](C)Nc3c(C)cc(C)cc32)c(C)c1	4622061	GCUPXHOUODEXDQ-APWZRJJASA-N	294.442	5.278	0	40	CKAB	
CCCCCCC(=O)c1ccc2cc(OC)ccc2c1	21992994	AHVTYNUOGDMEKA-UHFFFAOYSA-N	270.372	5.002	0	40	CKAB	
Cc1ccc([C@@H](O)c2ccc(-c3ccccc3)cc2)c(C)c1	226291325	MXIYAHLMQWCTEX-NRFANRHFSA-N	288.390	5.052	0	40	CKAB	
CCCCCCc1ccc(C(=O)COc2ccccc2)cc1	575242841	KRVSFUVZLNNXSU-UHFFFAOYSA-N	296.410	5.071	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(Br)c(C)c1	575362101	BVXADUMXPGIARN-GFCCVEGCSA-N	297.236	5.157	0	40	CKAB	
Cc1cc(-c2sc3ccccc3c2C)nc2ccccc12	16284031	BBVZMGLYPRFYHY-UHFFFAOYSA-N	289.403	5.733	0	40	CKAB	
CCCC/C=C\CC/C=C/CCCCCCOC(C)=O	31982693	BXJHOKLLMOYSRQ-JFEAUALZSA-N	280.452	5.583	0	40	CKAB	
Cc1ccc(Cc2nc3cc(C(C)(C)C)ccc3o2)cc1	199797913	CPBYOYHEYDMTOU-UHFFFAOYSA-N	279.383	5.025	0	40	CKAB	
c1ccc(CSc2nc(-c3ccccc3)cs2)cc1	150882	AZMIOEUPQDHRPA-UHFFFAOYSA-N	283.421	5.102	0	40	CKAB	
C[C@H]1C[C@H](c2ccc(Cl)cc2)Sc2ccccc2N1	361692	DBZQIUDMWHINEO-MEDUHNTESA-N	289.831	5.378	0	40	CKAB	
Cc1ccc2c(-c3ccc(Cl)cc3)c(C)oc2c1	494940	GHQXTMDFBAFYJH-UHFFFAOYSA-N	256.732	5.370	0	40	CKAB	
CCCCCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O	11691927	GESZHIKDSIKFAQ-UHFFFAOYSA-N	298.382	5.197	0	40	CKAB	
CC/C=C/C/C=C\C/C=C\CCCCCCCC(=O)OC	13541725	DVWSXZIHSUZZKJ-IISVKSLHSA-N	292.463	5.749	0	40	CKAB	
CN[C@H](C)c1ccccc1Oc1ccc(Cl)c(Cl)c1	34040630	LWHZIZQQEKJCCP-SNVBAGLBSA-N	296.197	5.066	0	40	CKAB	
CC(C)c1ccc(C(=O)c2cccc3ccccc23)cc1	36819406	QGXSXLSDBZFHCT-UHFFFAOYSA-N	274.363	5.194	0	40	CKAB	
FC(F)(F)CCCCCCCCCCCC(F)(F)F	169795161	BERUWILFZFMQPF-UHFFFAOYSA-N	292.307	6.402	0	40	CKAB	
CCC[C@H]1CC[C@H](c2ccc(OC)c(F)c2F)CC1	520875391	IMPPBANBBAQKPL-HAQNSBGRSA-N	268.347	5.047	0	40	CKAB	
CC[C@@H](C(=O)c1cc(Cl)ccc1C)c1ccccc1	575357900	CIHSVIDTFPXTOR-OAHLLOKOSA-N	272.775	5.025	0	40	CKAB	
CC(C)C1CCC(OC(=O)CCC2CCCCC2)CC1	1689204	JOJYNIXOXYWBRE-UHFFFAOYSA-N	280.452	5.105	0	40	CKAB	
CCCCCC(=O)O[C@H](C)CC[C@@H](CC)CCCC	4410496	IDDUNDCVJUHAPS-CVEARBPZSA-N	270.457	5.495	0	40	CKAB	
CC[C@@H](C)CCCCCCCCCCCC(=O)OC	4556949	FRGDXZRZDAJTOU-MRXNPFEDSA-N	270.457	5.497	0	40	CKAB	biogenic
CSc1nc2ccc(Cl)cc2cc1Cc1ccccc1	96675823	XNSNYYNSCMGFIF-UHFFFAOYSA-N	299.826	5.201	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(SCC)cc1	575357733	ULXBXCZIKIGLRW-UHFFFAOYSA-N	264.434	5.198	0	40	CKAB	
CCCC1CCC(C2CCC(OCC)CC2)CC1	3066196	WFNGXXFOYRNZIV-UHFFFAOYSA-N	252.442	5.188	0	40	CKAB	
Cc1ccc(NC(=S)Nc2ccc(C(C)(C)C)cc2)cc1	6276010	RJVYCWVNKLRXTE-UHFFFAOYSA-N	298.455	5.101	0	40	CKAB	
Clc1cc(C2CCCCCC2)nc(-c2ccccc2)n1	96524135	XQHQHMIRMNLXEN-UHFFFAOYSA-N	286.806	5.235	0	40	CKAB	
Cc1cc(C)c2oc(-c3cc(Cl)cc(Cl)c3)nc2c1	226294031	BKCMTRXJJQMTLK-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
C[C@@H](CC(=O)c1ccc(-c2ccccc2)cc1)CC(C)(C)C	314266718	ZJLIXMGFALLODS-INIZCTEOSA-N	294.438	5.999	0	40	CKAB	
CCCC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C	575242818	JNKOYWYKYQCNFE-UHFFFAOYSA-N	274.448	6.040	0	40	CKAB	
O=C(CCc1ccccc1)c1ccccc1-c1ccccc1	575357472	FDPZSPULIXQGSP-UHFFFAOYSA-N	286.374	5.169	0	40	CKAB	
CCCCC[C@@H]1C(C)=CC(C)=C(C)[C@]1(C)CN(C)C	1664092	YLOGIFGKMDRCKI-MSOLQXFVSA-N	263.469	5.047	0	40	CKAB	
C(=C(C1CCCCC1)C1CCCCC1)[C@@H]1CCCCN1	5413296	IVOHRXZUGYYJIZ-SFHVURJKSA-N	275.480	5.216	0	40	CKAB	in-man
Cc1ccc(C(=O)N(C2CCCCC2)C2CCCCC2)cc1	5855375	MZEPOAXOWNUMHV-UHFFFAOYSA-N	299.458	5.103	0	40	CKAB	
Cc1ccc2nc(C)cc(Nc3cccc(Cl)c3)c2c1	6256444	HJXBFDYQAUZYNW-UHFFFAOYSA-N	282.774	5.249	0	40	CKAB	
CCc1ccc2oc(-c3ccc(C)c(Cl)c3)nc2c1	8202169	GBYCJQXBBJJVAE-UHFFFAOYSA-N	271.747	5.019	0	40	CKAB	
CC[C@H](C)c1ccccc1OCCNc1cc(C)ccc1C	19737773	FHQLGKQLTSZKSZ-INIZCTEOSA-N	297.442	5.308	0	40	CKAB	
CC(C)c1ccc([C@H](C)N[C@@H](C)CCc2ccco2)cc1	21059564	QDFXNWPISVWGCZ-HOTGVXAUSA-N	285.431	5.075	0	40	CKAB	
O=C(CCCCCCC(=O)c1ccccc1)c1ccccc1	1668675	CINBVJFQJOIPLC-UHFFFAOYSA-N	294.394	5.093	0	40	CKAB	
CCCC[C@H](CC)COC(=O)C[C@@H](C)CC(C)(C)C	5822110	LCVHZNSIAYNAGX-CABCVRRESA-N	270.457	5.208	0	40	CKAB	
Clc1ccc(CNC2CCCCCCC2)c(Cl)c1	7522749	LWHGTGNXFBPYRV-UHFFFAOYSA-N	286.246	5.196	0	40	CKAB	
CC1=C[C@@H](OC(=O)Nc2ccc(Cl)cc2)CC(C)(C)C1	7987448	MXINETMUZPPKHR-CQSZACIVSA-N	293.794	5.023	0	40	CKAB	
Fc1ccc2nc(-c3ccc(Cl)cc3Cl)sc2c1	45920072	BTRULZHDOPENOY-UHFFFAOYSA-N	298.169	5.409	0	40	CKAB	
CC(C)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	51129945	BCWATDFZPIEIIL-UHFFFAOYSA-N	254.417	5.278	0	40	CKAB	
CCCc1ccc(-c2ccc(Br)cc2F)cc1	55161202	DNXBMIIAWYFUQJ-UHFFFAOYSA-N	293.179	5.208	0	40	CKAB	
CCCCC/C=C\C/C=C\CCCCCC[C@H](C)C(=O)O	115880765	LCLWKXQSQABKGT-QCIYCVFGSA-N	294.479	6.131	0	40	CKAB	
c1ccc(N2c3ccccc3Oc3ccccc32)cc1	1508944	LAVLDGSVWFEKJG-UHFFFAOYSA-N	259.308	5.262	0	40	CKAB	
CCCCC/C=C\C/C=C\CCCCCC(=O)O	12493948	WPJGPAAPSBVXNU-HZJYTTRNSA-N	252.398	5.104	0	40	CKAB	endogenous,in-man
Cc1ccc(/C=C/C(=O)Nc2c(C)cccc2C(C)C)cc1	1937359	FUVCMWABLZIERB-OUKQBFOZSA-N	293.410	5.079	0	40	CKAB	
COc1ccc2cc(C34CC5CC(CC(C5)C3)C4)ccc2c1	3892584	VOOUVUPYMAYLRE-UHFFFAOYSA-N	292.422	5.316	0	40	CKAB	
C[C@H](NCc1ccccc1)c1ccc(-c2ccccc2)cc1	4240670	SHBXBIHXEKUPNB-KRWDZBQOSA-N	287.406	5.204	0	40	CKAB	
CCc1ccccc1NCc1ccc(Cl)cc1Cl	21518793	USGCCQUBYPNJSG-UHFFFAOYSA-N	280.198	5.168	0	40	CKAB	
CCCOc1ccc(CNc2cc(Cl)ccc2C)cc1	21812025	FLMPLLYEXXDTKB-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
CC(C)[C@@](C)(c1ccccc1)[C@](C)(c1ccccc1)C(C)C	196149885	MXPFGLQFUKPBEZ-VXKWHMMOSA-N	294.482	6.214	0	40	CKAB	
C[C@@H]1[C@@H]2C[C@H](C[C@H]1B[C@@H]1C[C@H]3C[C@H]([C@@H]1C)C3(C)C)C2(C)C	242543474	KBGJOMVTAXYPAG-CKUYEOGWSA-N	286.312	5.404	0	40	CKAB	
Cc1c(Cl)ccc2c(N[C@H]3CCCC[C@@H]3C)ccnc12	145934	QMCWLUAXZSFFEV-NHYWBVRUSA-N	288.822	5.187	0	40	CKAB	
CC(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1	1508532	HNNBLQMNWVQJTQ-UHFFFAOYSA-N	272.347	5.223	0	40	CKAB	biogenic
Fc1ccc2nc(-c3ccc(Cl)c(Cl)c3)sc2c1	45920074	YUNCPGBTTJVEOD-UHFFFAOYSA-N	298.169	5.409	0	40	CKAB	
Cc1ccc2ccccc2c1[C@H](O)c1ccc(C(C)C)cc1	226294129	MYJKKKVHXHVCMS-OAQYLSRUSA-N	290.406	5.353	0	40	CKAB	
CCC[C@]1(C)CC[C@@](C)(c2ccc(C(=O)O)cc2)CC1	253608564	QEIYUOQNFRALHI-IYARVYRRSA-N	274.404	5.023	0	40	CKAB	
Cc1cc(Br)cc(C)c1OC1CCCCCC1	575356948	NXLLDCCNQNSKIZ-UHFFFAOYSA-N	297.236	5.168	0	40	CKAB	
CCCCC[C@H](CCCC[C@H](CC)CCCC)C(N)=O	5297987	DUIJYJPOAHLAPZ-IAGOWNOFSA-N	283.500	5.445	0	40	CKAB	
Clc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1	5518599	SLJOAVOULWPXKJ-UHFFFAOYSA-N	279.726	5.301	0	40	CKAB	
c1ccc2c(c1)N[C@]13CCCC[C@H]1CC1=C(CCCC1)N23	493716	YRSHIRVWJRIOOW-KXBFYZLASA-N	280.415	5.037	0	40	CKAB	
Fc1ccc(-c2csc(/C=C/c3ccsc3)n2)cc1	7786709	VBDIVCINWWPDEN-LZCJLJQNSA-N	287.384	5.181	0	40	CKAB	
CCc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1	16162222	VXRQZBGOAPPVDV-UHFFFAOYSA-N	279.383	5.355	0	40	CKAB	
CC(C)=CC/C=C1/C[C@H](C)[C@H]2CO[C@H](c3ccccc3)[C@@H]1C2	2101838	QAEBXDDJNWIKAK-KMCAJXOHSA-N	296.454	5.703	0	40	CKAB	biogenic
Cc1ccc(NC(=O)c2cccc3ccccc23)c(Cl)c1	3432170	WMWYCDFODGZMDP-UHFFFAOYSA-N	295.769	5.054	0	40	CKAB	
Cc1ccc(CCC(=O)c2cc(Cl)ccc2Cl)cc1	43212071	XCMWLPLQTMZYOT-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(F)c2ccccc12	70372618	KBWJXGJCCQWAKO-ZDUSSCGKSA-N	272.363	5.378	0	40	CKAB	
Clc1ccc2c(c1)sc1cccc(Br)c12	223441349	YKMXHKKIMLSYIK-UHFFFAOYSA-N	297.604	5.470	0	40	CKAB	
CCNc1ccc2oc(-c3cccc4ccccc34)nc2c1	226282220	DJXSXSITBALSDX-UHFFFAOYSA-N	288.350	5.080	0	40	CKAB	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C(N)=O)C(C)(C)CCC1	504619595	NUXWXMZVAHSICO-XFYACQKRSA-N	299.458	5.003	0	40	CKAB	in-vitro
CCC(CC)(c1ccc(C)cc1)c1ccc(C)cc1	1707497	SQYCORMVVHDSBH-UHFFFAOYSA-N	252.401	5.410	0	40	CKAB	
CC[C@@H](C)c1ccccc1NC(=O)[C@H](CC)c1ccccc1	4666315	AJAARHRLTAWTRL-NVXWUHKLSA-N	295.426	5.332	0	40	CKAB	
CC(C)c1ccccc1-n1c(-c2ccccc2)c[nH]c1=S	6910132	OVUDRTFUKOHJJO-UHFFFAOYSA-N	294.423	5.325	0	40	CKAB	
Cc1ccc(C(=N)c2ccccc2Cc2ccccc2)cc1C	17379653	IBUHWHHCRONKQV-UHFFFAOYSA-N	299.417	5.310	0	40	CKAB	
COc1ccc(/C=C/c2ccc3ccccc3c2)cc1	1000270	AKKNWIXYHZJSBW-VOTSOKGWSA-N	260.336	5.019	0	40	CKAB	
Cc1cccc2sc(-c3ccc(C(C)(C)C)cc3)nc12	45946768	KEGMCTLOVBRYRP-UHFFFAOYSA-N	281.424	5.569	0	40	CKAB	
Cc1ccccc1CCC(=O)c1cc(Cl)ccc1Cl	2516399	LZYLUOFTZATXMA-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
S=c1cc(-c2ccccc2)sc2ccc(Cl)cc12	3121534	AUVZPMWZRDQVRU-UHFFFAOYSA-N	288.824	5.951	0	40	CKAB	
CCCCCCc1ccc(C(=O)Nc2ccc(C)cc2)cc1	3152571	XMXKREATCYVMEL-UHFFFAOYSA-N	295.426	5.370	0	40	CKAB	
CC(C)(C)c1cccc(Oc2c(N)cccc2Cl)c1	14629267	WGSIIMUWJWYTEK-UHFFFAOYSA-N	275.779	5.012	0	40	CKAB	
CC(C)c1ccc(C(=O)c2ccc(Cl)cc2Cl)cc1	37506468	IPGQPRGVBDVLNQ-UHFFFAOYSA-N	293.193	5.348	0	40	CKAB	
CCCCCCc1ccc(C(=O)CCc2ccccc2)cc1	575357409	HXISGZIEJMPONX-UHFFFAOYSA-N	294.438	5.625	0	40	CKAB	
CCN(CC)c1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1	575358019	BYDCDKNXTFSKHM-OAHLLOKOSA-N	289.463	5.178	0	40	CKAB	
FC(F)(F)c1ccc(-c2ccccc2)cc1Cl	2540217	PZPFLTPEDAIBBZ-UHFFFAOYSA-N	256.654	5.026	0	40	CKAB	
Clc1ccc(-c2cccc(Cl)c2Cl)cc1Cl	2566923	UNCGJRRROFURDV-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
CC[C@@H](C)c1ccccc1NC(=O)CCCc1ccccc1	4666318	VFBRIENRZITWOF-MRXNPFEDSA-N	295.426	5.162	0	40	CKAB	
Clc1ccc(Nc2nc3ccc(Cl)cc3s2)cc1	257951	GBAKYKWLMZDSRW-UHFFFAOYSA-N	295.194	5.347	0	40	CKAB	
CC(=O)c1cc2c(cc1C(C)C)C(C)(C)CCC2(C)C	1758716	KDKSOHHQJBCVRH-UHFFFAOYSA-N	272.432	5.362	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(-c2ccccc2)cc1	37354709	VGXQMJCBCIAWEC-INIZCTEOSA-N	280.411	5.753	0	40	CKAB	
O=C(CCC1CCCC1)c1ccc(F)c2ccccc12	70372681	RLUGBIONWYXLNZ-UHFFFAOYSA-N	270.347	5.132	0	40	CKAB	
CC(C)(C)C1CCC([C@@H]2C[C@@H](C(C)(C)C)CCC2=O)CC1	1599971	ASKGGFGCZXSUQZ-GQGLESIBSA-N	292.507	5.870	0	40	CKAB	
CCCC(=O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1	57312122	AJSVNNOWNFFOLB-UHFFFAOYSA-N	282.427	5.137	0	40	CKAB	
C=C[C@@](C)(O)[C@H](CC=C(C)C)C/C=C(\C)CCC=C(C)C	113228405	KVEPFVDEKGADEO-GYIWHJPNSA-N	290.491	5.979	0	40	CKAB	
Cc1ccccc1CCC(=O)c1ccc(Cl)c(Cl)c1	2516400	RRBJQFBBCJOTQN-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
O=C(Nc1ccccc1/C=C\c1ccccc1)c1ccccc1	4701183	DXXMITXVJCWSKX-NXVVXOECSA-N	299.373	5.109	0	40	CKAB	
CC(C)c1cccc(Oc2ccc(C(F)(F)F)cc2N)c1	14629502	JWOHFZNFTXFQOY-UHFFFAOYSA-N	295.304	5.203	0	40	CKAB	
Cc1cccc(CCC(=O)c2cc(Cl)ccc2Cl)c1	43212004	DSQXMKROZZQINU-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
Cc1cc(C)c2oc(-c3cccc4ccccc34)nc2c1	73639144	YIWGIOQQWBVYQW-UHFFFAOYSA-N	273.335	5.265	0	40	CKAB	
Cc1ccc(Cl)cc1C(=O)C[C@H](C)CC(C)(C)C	575357992	YWAROSSBNNQAOJ-NSHDSACASA-N	266.812	5.294	0	40	CKAB	
Cc1cc(O)cc(C(C)C)c1[C@@H]1Nc2ccccc2S1	2043355	OOIWORWZLZCFPP-QGZVFWFLSA-N	285.412	5.040	0	40	CKAB	
CCC/C=C\C/C=C\CCCCCCCC(=O)O	33822119	RVEKLXYYCHAMDF-UTOQUPLUSA-N	252.398	5.104	0	40	CKAB	in-vitro
C[Si](C)(C)C1[C@@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]12	263605327	PPHPTPAEMBEPSN-KBUPBQIOSA-N	250.502	5.321	0	40	CKAB	
CC[C@]1(C)CCC2=C1CC[C@@H]1[C@H]3CCC(=O)C=C3CC[C@@H]21	4758555	HYLSPEVBFQROOR-TVKQPGBESA-N	284.443	5.219	0	40	CKAB	biogenic,in-vitro
CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@@H]3CC[C@@]21C	11616278	AOXRBFRFYPMWLR-GTYQWKCWSA-N	288.475	5.090	0	40	CKAB	biogenic
CC(C)=C[C@@H]1[C@H](C(=O)Nc2c(C)cccc2C(C)C)C1(C)C	58061192	XQCVIARVGYDQHF-IAGOWNOFSA-N	299.458	5.295	0	40	CKAB	
Cc1ccc(-c2ccc(Br)cc2)cc1Cl	95730488	PIYDYJMDHWUBKK-UHFFFAOYSA-N	281.580	5.078	0	40	CKAB	
CCC(CC)C(=O)c1ccc(OCc2ccccc2)cc1C	382709545	WVJGWVNKTQNDDS-UHFFFAOYSA-N	296.410	5.193	0	40	CKAB	
Cc1ccc(C(C)(C)c2ccc(C)c(C)c2)cc1C	1695357	BGTZYQSCNQIZER-UHFFFAOYSA-N	252.401	5.246	0	40	CKAB	biogenic
CCCCC/C=C/C/C=C\CCC/C=C\CCC(=O)O	216063597	GBYGJIRFNOSAQJ-ZALYPESPSA-N	278.436	5.661	0	40	CKAB	
COC(=O)CCCCCCCC[C@H](C)c1ccccc1	1668668	UYMANYMIQXXKBT-INIZCTEOSA-N	276.420	5.084	0	40	CKAB	
CSc1ccc2nc(Nc3ccc(C)cc3)sc2c1	5087618	JOYPYRHBJDTFIC-UHFFFAOYSA-N	286.425	5.070	0	40	CKAB	
Cc1ccc(-c2csc(/C=C/c3cccc(F)c3)n2)cc1	5559986	KLMOOMBSAFAHNT-JXMROGBWSA-N	295.382	5.428	0	40	CKAB	
Cc1ccc2cc(-c3ccccc3)c(Cl)nc2c1C	32099735	KHGMLGVFKKVIGV-UHFFFAOYSA-N	267.759	5.172	0	40	CKAB	
CC(C)c1cccc(C(C)C)c1NC(=S)NC(C)(C)C	60068303	VKVCKYFGVDCTAK-UHFFFAOYSA-N	292.492	5.018	0	40	CKAB	
CCC[C@@H](C)C(=O)c1cc(Cl)cc(Cl)c1Cl	390677633	WDSJVJDOMYBUNT-SSDOTTSWSA-N	279.594	5.266	0	40	CKAB	
CC(C)(C)c1ccc(-c2nc3ccccc3s2)cc1	98358	RBKGJKUWWDNBNT-UHFFFAOYSA-N	267.397	5.261	0	40	CKAB	
Clc1ccccc1-c1csc(-c2ccccc2)n1	3348292	CMUTYHWKASVOFO-UHFFFAOYSA-N	271.772	5.131	0	40	CKAB	
Clc1cc(Cl)c(NCc2cccs2)cc1Cl	19737931	HMGMZUKSTRJJSA-UHFFFAOYSA-N	292.618	5.320	0	40	CKAB	
CC(C)=C[C@H]1[C@H](C(=O)Nc2c(C)cccc2C(C)C)C1(C)C	58061185	XQCVIARVGYDQHF-DLBZAZTESA-N	299.458	5.295	0	40	CKAB	
Cc1ccc(Cl)cc1C(=O)c1ccc(Cl)c(Cl)c1	95916589	OFNYTQUXWMMMRQ-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
CC1=C(/C=C/C(C)=C/C=C/[C@H](C)CCO)C(C)(C)CCC1	5964153	OVBOQVAIYMSUDT-IPCAKPNGSA-N	288.475	5.590	0	40	CKAB	endogenous,in-man
Cc1ccc([C@@H]2CC(=O)C[C@H](c3ccc(C)cc3)S2)cc1	13301773	NMQIKCBARJZWSJ-KDURUIRLSA-N	296.435	5.182	0	40	CKAB	
Cc1ccc(CN[C@H](C)c2cccc3ccccc23)s1	21021356	BYXALAOLPSSBQP-CQSZACIVSA-N	281.424	5.061	0	40	CKAB	
C[C@H](CC(=O)c1cc(Cl)ccc1Cl)CC(C)(C)C	37378093	FQASUKCIEKXPNE-SNVBAGLBSA-N	287.230	5.639	0	40	CKAB	
CCc1ccc2oc(-c3ccc(C(C)C)cc3)nc2c1	73639660	ZQISYFLEUKEHEY-UHFFFAOYSA-N	265.356	5.181	0	40	CKAB	
Cc1ccc(C23C[C@@H]4C[C@H](CC(C)(C4)C2)C3)cc1C	102053795	WCIQLDCYOJBDMZ-FDCMFXBMSA-N	254.417	5.161	0	40	CKAB	
CCCCCCC1(C)OCC(CC)(CCCC)CO1	1600838	BUKHPSCCCILEMO-UHFFFAOYSA-N	270.457	5.306	0	40	CKAB	
Clc1cccc(Cl)c1-c1cc2ccccc2o1	39208773	GDSHJPORAABXQE-UHFFFAOYSA-N	263.123	5.407	0	40	CKAB	
Cc1ccc2oc(-c3ccc(Br)cc3)cc2c1	6478475	HMEMDKCPIAGVKY-UHFFFAOYSA-N	287.156	5.171	0	40	CKAB	
Cc1ccc2[nH]c([C@H](C)c3ccc(CC(C)C)cc3)nc2c1	6752634	MQINCEOZWDYTKQ-OAHLLOKOSA-N	292.426	5.222	0	40	CKAB	
Fc1c(-c2ccccc2)nc2ccccc2c1-c1ccccc1	9458475	LRIBOVHJFYTZEG-UHFFFAOYSA-N	299.348	5.708	0	40	CKAB	
Clc1ccccc1/C=C/c1nccc2ccccc12	17014063	OCWDQURUJGLNNU-MDZDMXLPSA-N	265.743	5.059	0	40	CKAB	
Fc1cccc(Cl)c1-c1cc2cc(Cl)ccc2o1	216944303	XUXJNPBTLJOBRA-UHFFFAOYSA-N	281.113	5.546	0	40	CKAB	
CCCCCc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1	575359097	SHLIZDRMWRMVRA-MRXNPFEDSA-N	288.475	6.064	0	40	CKAB	
CCCCC[C@@H]1C(C)=CC(C)=C(C)[C@@]1(C)CN(C)C	1664094	YLOGIFGKMDRCKI-QZTJIDSGSA-N	263.469	5.047	0	40	CKAB	
CCCC[C@H](CC)CN(C[C@@H](CC)CCCC)N=O	4352940	UFHOJUCQFPVXMJ-HOTGVXAUSA-N	270.461	5.403	0	40	CKAB	
CCc1ccc(Nc2nc(-c3ccc(C)cc3)cs2)cc1	67321654	CRYSNAXUOAQUPF-UHFFFAOYSA-N	294.423	5.425	0	40	CKAB	
Cc1ccc2cccc(-c3cccc4ccc(C)cc34)c2c1	2077557	HMKJGOVDFSDYFG-UHFFFAOYSA-N	282.386	6.277	0	40	CKAB	
C1=C(c2ccccc2)c2ccccc2[C@H]1Oc1ccccc1	3848312	BQRCOLYEJUEMAG-NRFANRHFSA-N	284.358	5.252	0	40	CKAB	biogenic
CC(C)(C)CC(=O)c1ccc(Oc2ccccc2)cc1	36940480	SWFZGXXIBXXLPD-UHFFFAOYSA-N	268.356	5.098	0	40	CKAB	
Brc1ccc2ccc(-c3ccccc3)cc2c1	71256911	ODOCJXDPGKATGC-UHFFFAOYSA-N	283.168	5.269	0	40	CKAB	
Fc1ccc(SCc2c(F)cccc2F)cc1Cl	95733287	RDPMSJASHUTESY-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CC(C)c1ccc(-c2nc(S)c(-c3ccccc3)[nH]2)cc1	101410808	OIAJQFJCAOHCLZ-UHFFFAOYSA-N	294.423	5.156	0	40	CKAB	
CC(C)(C)c1ccc(C(=O)SCCc2ccccc2)cc1	387577	VPWSJMSODHLINJ-UHFFFAOYSA-N	298.451	5.100	0	40	CKAB	
CCCCC1(CC)COC(c2ccc(C(C)C)cc2)OC1	1602784	NMFUHNRQERMMMV-UHFFFAOYSA-N	290.447	5.442	0	40	CKAB	
CSc1cc(CC(C)(C)C)c2cc(Cl)ccc2n1	5383622	WMOVUTJQJOMBOU-UHFFFAOYSA-N	279.836	5.199	0	40	CKAB	
CCCCC/C=C/C=C\CCCCCCCCC(=O)O	13509300	GKJZMAHZJGSBKD-MUIOLIGRSA-N	280.452	5.885	0	40	CKAB	in-vitro
CCCc1ccc(C(=O)c2cc(Cl)cc(Cl)c2)cc1	37357103	VWTWWTCQNAAABA-UHFFFAOYSA-N	293.193	5.177	0	40	CKAB	
Cc1cc2nc(-c3ccc(C(C)C)cc3)oc2cc1C	73639621	KOVXTHOAUZWVQD-UHFFFAOYSA-N	265.356	5.235	0	40	CKAB	
Cc1ccc(C)c(-c2nc3cc(Cl)cc(Cl)c3o2)c1	73639645	ASEBHFBMIGKSFD-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
Cc1cccc(CSc2ccc(Br)cc2)c1	409177199	DGLZKTZJKOYJLY-UHFFFAOYSA-N	293.229	5.050	0	40	CKAB	
c1ccc2c(c1)CCC[C@H]2NCc1cccc2ccccc12	4695058	STVLVCVLZYGPGU-OAQYLSRUSA-N	287.406	5.007	0	40	CKAB	
CCCCCCSC[C@H](C)SCCCCCC	5418319	BEVARWJQIYXANW-HNNXBMFYSA-N	276.555	6.002	0	40	CKAB	
CC[C@@H](C)c1ccc(/N=c2/cc(C)[nH]c3ccccc23)cc1	40400797	FQBDNFVCNOOUSO-CQSZACIVSA-N	290.410	5.222	0	40	CKAB	
Cc1cc(C)c(C(=O)Nc2cccc3ccccc23)cc1C	225638827	QIMBAELGTIVDBX-UHFFFAOYSA-N	289.378	5.017	0	40	CKAB	
Cc1cc2c(c3c1[C@@H](C)CCC3=O)C(C)(C)CC2(C)C	1868461	FCFDFHBSUGPWGA-NSHDSACASA-N	270.416	5.034	0	40	CKAB	
Cc1cc(Cl)c2[nH]c(-c3ccc(C(C)C)cc3)nc2c1	216911889	PKIYFWDNBVUAKY-UHFFFAOYSA-N	284.790	5.315	0	40	CKAB	
CCOc1ccc2ccccc2c1CNc1cccc(C)c1	409118508	NWERXLUDLYZDDU-UHFFFAOYSA-N	291.394	5.159	0	40	CKAB	
CC[C@@H](NCCCCCCC(C)C)c1ccc(F)cc1	21801338	AYNAPYVDJFZJJX-GOSISDBHSA-N	279.443	5.473	0	40	CKAB	
Clc1cccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)c1	73634668	SOKFXPCIVOXTNZ-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
C[C@@H](CC(=O)c1cc(F)ccc1Cl)CC(C)(C)C	97889349	VVBSQYLNOPUYPD-JTQLQIEISA-N	270.775	5.124	0	40	CKAB	
CC(C)(C)c1ccccc1NCc1cccc2ccccc12	3440346	DNODMILPRJWLOH-UHFFFAOYSA-N	289.422	5.749	0	40	CKAB	
CC(=O)CCCCCCCCCCCCCCCCO	71404888	QKVQRIKNNNMRGM-UHFFFAOYSA-N	284.484	5.419	0	40	CKAB	
Cc1ccc(-c2nc3ccc(Cl)cc3s2)cc1Cl	73639010	BZASZCGWAUGGQG-UHFFFAOYSA-N	294.206	5.579	0	40	CKAB	
CC1(C)CCC2=C1CC[C@@H]1[C@@H]2CC[C@@H]2CC(=O)CC[C@]21C	253594641	UCNCYNKLWONRLX-GHIPVUKMSA-N	286.459	5.299	0	40	CKAB	
Cc1cccc(SC(c2ccccc2)c2ccccc2)c1	1653046	DRCWCWZWXRYDMZ-UHFFFAOYSA-N	290.431	5.877	0	40	CKAB	
Clc1cc(Cl)c(COc2ccccc2)c(Cl)c1	1719121	DZZFMJAMIUKISW-UHFFFAOYSA-N	287.573	5.226	0	40	CKAB	
CCCCCC[C@H]1C[C@@H]1C(=O)Nc1ccc2ccccc2c1	3150922	NOTUFCPMDVMFPW-HKUYNNGSSA-N	295.426	5.385	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1c(C)c(C)c(C)c(C)c1C	110170934	QYVZZIRNQQECCJ-KRWDZBQOSA-N	274.448	5.628	0	40	CKAB	
CC[C@@H](C)c1ccc(NC(=O)c2ccc(C)c(C)c2)cc1	288377	AKCDTCFDNBWYFM-CYBMUJFWSA-N	281.399	5.069	0	40	CKAB	
Clc1ccc(-c2ccccc2)c(Cl)c1Cl	2002642	IUYHQGMDSZOPDZ-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	in-vitro
Cc1ccc2c(c1)[C@@H](c1ccccc1)c1ccccc1O2	4127693	AQUMPWUYLKKFQH-FQEVSTJZSA-N	272.347	5.281	0	40	CKAB	
Clc1ccc(/C=C/c2nc3ccccc3o2)c(Cl)c1	5705073	CGSZVEMSWPKGIS-SOFGYWHQSA-N	290.149	5.305	0	40	CKAB	
CCCCCc1ccc(C(=O)[C@@H](CC)CCCC)cc1	146748137	AJYFWLLVPCHRFJ-KRWDZBQOSA-N	274.448	5.818	0	40	CKAB	
CCCCCc1ccc(C(=O)[C@H](CC)CCCC)cc1	146748284	AJYFWLLVPCHRFJ-QGZVFWFLSA-N	274.448	5.818	0	40	CKAB	
CCCC[C@@H](CC)CNc1ncnc2c1oc1ccccc12	3172348	GYGTUGBIBDDZDX-CYBMUJFWSA-N	297.402	5.004	0	40	CKAB	
Cc1[nH]c(=S)sc1Cc1cc(Cl)ccc1Cl	12476139	TYGYNYXIPWEXDP-UHFFFAOYSA-N	290.240	5.012	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cc(Cl)cc(Cl)c1	575357922	JIVYTJRQBQZMAM-JTQLQIEISA-N	273.203	5.393	0	40	CKAB	
CC(C)(C)n1c(-c2ccc(Cl)cc2)cc2ccccc21	398433	XCRJTCBEQUABER-UHFFFAOYSA-N	283.802	5.717	0	40	CKAB	
CCCC(=O)O[C@@H](C)CC[C@@H]1[C@@H](C(C)C)C[C@@H](CC)[C@H]1C	4783334	LICMODCSGGQGMQ-OBVSXPTNSA-N	296.495	5.453	0	40	CKAB	
CCNc1ccc2nc(-c3cccc4ccccc34)oc2c1	226284190	LQQGEYFPAQDXQA-UHFFFAOYSA-N	288.350	5.080	0	40	CKAB	
CCC[C@@H]1CC[C@@H](c2ccc(C(C)=O)cc2)C[C@@H]1C	4697382	KPXFTNFBQNEVAT-JCKWVBRZSA-N	258.405	5.209	0	40	CKAB	
Fc1ccc(-c2ccc(-c3ccc(F)cc3)cc2)cc1	63339351	HLSJIXGPDHPFPG-UHFFFAOYSA-N	266.290	5.299	0	40	CKAB	
Cc1ccccc1C(=O)c1ccc(Oc2ccccc2)cc1	95917335	VPTGAOGROGAQBK-UHFFFAOYSA-N	288.346	5.018	0	40	CKAB	
CCCCCP(CCCCC)c1ccccc1	2560600	QDZAKCWPRPKCBW-UHFFFAOYSA-N	250.366	5.174	0	40	CKAB	
Clc1ccccc1-c1cc(Cl)c(Cl)c(Cl)c1	2566933	QILUYCYPNYWMIL-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
CC[C@H](C)c1ccccc1NC(=O)CCC1CCCCC1	5984845	MFZHUBLGJRWLMB-HNNXBMFYSA-N	287.447	5.499	0	40	CKAB	
C[C@]12CC[C@H]3[C@@H](CC(F)=C4CCCC[C@@]43C)[C@@H]1CCC2=O	118928637	YSHMWRPDMJBSHN-IEVKOWOJSA-N	290.422	5.206	0	40	CKAB	
CCCCC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F	575242993	REVGQTGLGUJAKP-UHFFFAOYSA-N	298.226	5.097	0	40	CKAB	
CN(C)C(=C(c1ccccc1)c1ccccc1)c1ccccc1	1664114	HJBWHTWIQVQEGJ-UHFFFAOYSA-N	299.417	5.165	0	40	CKAB	
O=C(c1c[nH]cc1-c1ccccc1)c1cccc2ccccc12	4568147	ZTRVDMWZASRBBU-UHFFFAOYSA-N	297.357	5.066	0	40	CKAB	
CCCCc1ccc(NC(=S)Nc2ccccc2C)cc1	5559580	UOWVUYMUCXXMNS-UHFFFAOYSA-N	298.455	5.147	0	40	CKAB	
CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2N)cc1	85224957	WVXFKSSZPMFWAZ-UHFFFAOYSA-N	281.443	5.531	0	40	CKAB	
CCCC[C@@H](CC)COc1ccc(Br)cc1	90426919	PLKHKVHXKXGJAO-GFCCVEGCSA-N	285.225	5.044	0	40	CKAB	in-vitro
c1ccc(-c2ccc(-c3ccc(C4CC4)cc3)cc2)cc1	1857793607	YWVSDVUMLFOTIY-UHFFFAOYSA-N	270.375	5.898	0	40	CKAB	
CC(C)(C)c1ccc(C(=O)c2cc(Cl)ccc2F)cc1	37354773	FMVLHKGBZNIBOM-UHFFFAOYSA-N	290.765	5.008	0	40	CKAB	
Clc1ccccc1CSc1ccc2ccccc2c1	71234005	LQPJVYGJAAJFEB-UHFFFAOYSA-N	284.811	5.786	0	40	CKAB	
CCC(C)(C)C(=O)c1ccc(-c2ccccc2)c(F)c1	575357439	KBXGHXXZYGCWLP-UHFFFAOYSA-N	270.347	5.112	0	40	CKAB	
O=C(c1ccc(C(F)(F)F)cc1Cl)C1CCCCC1	575361480	JKLCZLCUFUYDJD-UHFFFAOYSA-N	290.712	5.122	0	40	CKAB	
CC(=O)CCCCCCCCCCCCCC(C)=O	5047556	LKYSNJPBAQFRDN-UHFFFAOYSA-N	268.441	5.236	0	40	CKAB	
Cc1ccc(Sc2ccnc3cc(Cl)ccc23)cc1	5701800	ZZAHGYPBJFJSKR-UHFFFAOYSA-N	285.799	5.348	0	40	CKAB	
CC/C=C/C=C/C=C/C=C/CCCCCCCC(=O)O	33820318	IJTNSXPMYKJZPR-BYFNFPHLSA-N	276.420	5.437	0	40	CKAB	in-vitro
Cc1cc(C)c2nc(-c3ccc(Cl)cc3Cl)[nH]c2c1	70462771	DLGAOQVFLXQJCQ-UHFFFAOYSA-N	291.181	5.154	0	40	CKAB	
CCCCCC(=O)OC1CCC(C2CCCCC2)CC1	1615197	MELPMOIJYAPREL-UHFFFAOYSA-N	280.452	5.249	0	40	CKAB	
Cc1ccc(-c2csc(Nc3c(C)cccc3C)n2)cc1	3278219	YYTSQSQEVHDBBY-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
CCC[C@H]1CC[C@@H](c2ccc(C(C)=O)cc2)C[C@@H]1C	4697383	KPXFTNFBQNEVAT-DHSIGJKJSA-N	258.405	5.209	0	40	CKAB	
Nc1ccc(Oc2ccccc2-c2ccccc2)c(Cl)c1	14630037	KQNNISQQBLRJBM-UHFFFAOYSA-N	295.769	5.382	0	40	CKAB	
Clc1ccc(/C=C\c2ccccc2Br)s1	17111235	ZJYZAKHSQREPGS-WAYWQWQTSA-N	299.620	5.334	0	40	CKAB	
Fc1ccc([C@@H]2O[C@@H]3CCCC[C@@H]3c3sccc32)cc1	17724604	DVSSQOIOQHAJIM-IMJJTQAJSA-N	288.387	5.033	0	40	CKAB	
Cc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1Cl	43210099	UWLSTLVWXSVOGA-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
Cc1cc(C(=O)c2ccc(C(C)(C)C)cc2)ccc1Cl	43210111	ROHWOQHCRNKZGO-UHFFFAOYSA-N	286.802	5.177	0	40	CKAB	
CCCCCCP(CCCCCC)CCCCCC	59439957	FPZZZGJWXOHLDJ-UHFFFAOYSA-N	286.484	7.209	0	40	CKAB	
Cc1ccc([C@@H](O)c2ccc(-c3ccccc3)c(C)c2)s1	95728665	PFWIQCLFDSNNPO-IBGZPJMESA-N	294.419	5.114	0	40	CKAB	
Cc1cccc(Cl)c1C(=O)C[C@@H](C)CC(C)(C)C	575361658	COINCOMMKKOEES-LLVKDONJSA-N	266.812	5.294	0	40	CKAB	
Cc1cc(C)c2nc(-c3ccc(Cl)cc3)sc2c1	73635577	OCTHEOVJWJSYJP-UHFFFAOYSA-N	273.788	5.234	0	40	CKAB	
CC(C)[C@H]1C=C2CC[C@H]3[C@](C)(CN)CCC[C@]3(C)[C@@H]2CC1	6364898	ZBMIXHNTJVFSRN-LFZDHENXSA-N	289.507	5.160	0	40	CKAB	
Cc1cc2nc(-c3ccc(Cl)cc3Cl)[nH]c2cc1C	70461584	MOTYOOWHCZEJBO-UHFFFAOYSA-N	291.181	5.154	0	40	CKAB	
Cc1cccc2[nH]c([C@H](C)Oc3ccc(C(C)C)cc3)nc12	16903919	PVGYHOHJPWLKQM-AWEZNQCLSA-N	294.398	5.135	0	40	CKAB	
CCCCc1ccc(C(=O)c2ccc(F)cc2Cl)cc1	37355158	SDYHVGBHAVTELX-UHFFFAOYSA-N	290.765	5.053	0	40	CKAB	
CCCc1ccc(-c2ccc(C(=O)C(F)(F)F)cc2)cc1	43505061	RXOMVSMMNBCJJO-UHFFFAOYSA-N	292.300	5.051	0	40	CKAB	
Cc1ccc2ccccc2c1C(=O)c1ccc(C(C)C)cc1	226294096	QWXAKGQMUQDXGL-UHFFFAOYSA-N	288.390	5.503	0	40	CKAB	
CCCCC[C@@H](O)C[C@H](Nc1ccccc1)c1ccccc1	408732858	ZWYUABIXIJNEFS-UXHICEINSA-N	297.442	5.171	0	40	CKAB	
C[C@]12CCC(=O)C[C@@H]1CCC1=C2CC[C@@]2(C)CCC[C@H]12	3843966	QMFWDGUJJCDOQG-QVSURHGTSA-N	272.432	5.053	0	40	CKAB	biogenic
Clc1ccccc1NCc1ccc(-c2ccccc2)cc1	19738136	GOYUZBTZRUCZMY-UHFFFAOYSA-N	293.797	5.619	0	40	CKAB	
Brc1ccc(/C=C2\C=Cc3ccccc32)cc1	38142103	IKSNXMHAGMXMCA-SDNWHVSQSA-N	283.168	5.017	0	40	CKAB	
C/C(=C(/C)c1ccc(C)cc1C)c1ccc(C)cc1C	2077566	SGKCKRLHAPBOOU-ISLYRVAYSA-N	264.412	5.871	0	40	CKAB	
O=Cc1c(-c2ccc(-c3ccccc3)cc2)cc2ccccn12	3673256	VXQZXAROVXVMHY-UHFFFAOYSA-N	297.357	5.086	0	40	CKAB	
Cc1ccc([C@H](Cc2ccccc2)N2CCC[C@H](C)C2)cc1	4777731	SKULHEJZROBCCG-RXVVDRJESA-N	293.454	5.011	0	40	CKAB	
CC(C)c1ccc(CNC(C)(C)CC(C)(C)C)cc1	7009319	NTIFFILQDYAYDW-UHFFFAOYSA-N	261.453	5.114	0	40	CKAB	
Clc1cc(Cl)cc(NCc2ccc3[nH]ccc3c2)c1	15424250	CXUHUUKYERCPTL-UHFFFAOYSA-N	291.181	5.087	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(C(C)(C)C)cc1	37354769	QCTBRJDVUJTBIH-AWEZNQCLSA-N	260.421	5.383	0	40	CKAB	
Cc1ccc2c(-c3ccccc3)cc(-c3ccccc3)nc2c1	76041924	RRHXAHPPDGIAQY-UHFFFAOYSA-N	295.385	5.877	0	40	CKAB	
CCCC[PH](CCCC)(CCCC)Cc1ccccc1	104094197	VGMJZCWFYQKFBF-UHFFFAOYSA-N	294.463	6.337	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccccc1C(F)(F)F	165439069	GHISNVDWTRLYRI-LLVKDONJSA-N	272.310	5.105	0	40	CKAB	
Cc1cc(Nc2cccc(Cl)c2C)c2cccc(C)c2n1	112321	KQBNFKSTWPESER-UHFFFAOYSA-N	296.801	5.557	0	40	CKAB	
O=C(/C=C/c1ccccc1)Nc1ccccc1-c1ccccc1	2172597	CGWLUXDVJMAHRL-FOCLMDBBSA-N	299.373	5.006	0	40	CKAB	
CCCC/C=C/CCCCCCCCCCCCO	5819774	XHJRPRSNHKNGLW-AATRIKPKSA-N	268.485	6.016	0	40	CKAB	
CC(C)(C)Nc1ccccc1OCc1ccc(Cl)cc1	16322961	KUSPYEVBOXVKPE-UHFFFAOYSA-N	289.806	5.129	0	40	CKAB	
Cc1ccccc1CCC(=O)c1c(Cl)cccc1Cl	85651828	NAJWNZGDKDTFKJ-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
Cc1cc(C)c2oc(-c3c(Cl)cccc3Cl)nc2c1	216868777	UMSUAEKWNIWMRJ-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](OC)CC2)CC1	263589808	RYHTXGXWVOAIRE-OPMHRUBESA-N	266.469	5.578	0	40	CKAB	
Cc1c(C(=O)C2CCCC2)cccc1-c1ccccc1	575358207	CHIPREKUMGMZCF-UHFFFAOYSA-N	264.368	5.035	0	40	CKAB	
ClC(Cl)(Cl)C1c2ccccc2-c2ccccc21	1672040	NAYQFMDBKWTOCZ-UHFFFAOYSA-N	283.585	5.169	0	40	CKAB	
CC(C)c1ccc(NC(=O)c2cccc3ccccc23)cc1	3058108	HTSGMADYDDFPMI-UHFFFAOYSA-N	289.378	5.216	0	40	CKAB	
Cc1ccc(-c2c[nH]c(=S)n2-c2ccc(C)cc2C)cc1	3434755	HWFDVUZANJFRNO-UHFFFAOYSA-N	294.423	5.127	0	40	CKAB	
CCCCCC[C@H](C)Oc1ccc(N)cc1C(F)(F)F	8702491	JAEURPIZUHISIF-NSHDSACASA-N	289.341	5.025	0	40	CKAB	
C(/C=C\c1ccccc1)=C(c1ccccc1)c1ccccc1	90751370	ZXJYAYKVSJJDNO-RAXLEYEMSA-N	282.386	5.832	0	40	CKAB	
CC(C)[C@@H]1CC[C@@]2(C)[C@H](CC[C@H]3[C@]4(C)CCC[C@]32OC4)C1	104381732	YXIFRNHSLPUICT-NADOGSGZSA-N	290.491	5.434	0	40	CKAB	
CC[C@@H](C(=O)c1ccc(C)cc1Cl)c1ccccc1	575361478	JGOFMBPMHSRENE-CQSZACIVSA-N	272.775	5.025	0	40	CKAB	
CCCC[C@H](CC)CNc1ncnc2c1oc1ccccc12	3172350	GYGTUGBIBDDZDX-ZDUSSCGKSA-N	297.402	5.004	0	40	CKAB	
Cc1csc(S[C@@H](C)c2ccc(F)c(Cl)c2)n1	59928546	GKFMBJCYEPVCAR-QMMMGPOBSA-N	287.812	5.097	0	40	CKAB	
CC(C)(Cl)[C@@H]1CC=C(CC(Cl)(Cl)Cl)CC1	90477014	FBOPQCMYVVQUDG-SECBINFHSA-N	290.061	5.491	0	40	CKAB	
Brc1ccccc1SC1CCCCCC1	389388939	UTMIFYDNXADZGA-UHFFFAOYSA-N	285.250	5.264	0	40	CKAB	
O=C(C1CCCCC1)[C@@H]1CCCC[C@@H]1CC1CCCCC1	1579161	XLJCNJIFXNVEDZ-RTBURBONSA-N	290.491	5.913	0	40	CKAB	
CCC1CCC(OC(=O)Nc2cccc3ccccc23)CC1	1700502	UXYKSHYAQKASGA-UHFFFAOYSA-N	297.398	5.357	0	40	CKAB	
CC[C@@H](C)c1ccc(NC(=S)Nc2cccc(C)c2)cc1	3259503	NHBFGBRNEGRALD-CQSZACIVSA-N	298.455	5.317	0	40	CKAB	
Cc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c12	3801025	RPMARRQIRRJWEZ-UHFFFAOYSA-N	285.557	5.855	0	40	CKAB	
CC(C)c1cccc(C(C)C)c1NC(=O)[C@@H]1CC=CCC1	9377604	BFSLOGYWMDGPIM-OAHLLOKOSA-N	285.431	5.228	0	40	CKAB	
CCCCN(CCCC)C(CC)N(CCCC)CCCC	19326005	VBEGCYLJMFWVGA-UHFFFAOYSA-N	298.559	5.527	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(Cl)c(Cl)c1	37377431	ZADQSANPHSGZAH-SNVBAGLBSA-N	273.203	5.393	0	40	CKAB	
Cc1ccc(-c2nc3ccc(F)cc3s2)cc1Cl	45920082	PTZXRLAJQNJRJM-UHFFFAOYSA-N	277.751	5.064	0	40	CKAB	
Clc1cccc2ccc(-c3cc4ccccc4s3)nc12	1697175	NHXCHCBIMBEHAX-UHFFFAOYSA-N	295.794	5.770	0	40	CKAB	
CCCCC[C@H](CCc1ccccc1)c1ccccc1	59159092	VYDMDTJAGDKCFU-HXUWFJFHSA-N	266.428	5.983	0	40	CKAB	
Cc1nc2c(o1)CCc1ccccc1[C@H]2C1CCC(C)CC1	1857779238	LTITYSHDILLMDK-NSRCDFIJSA-N	295.426	5.040	0	40	CKAB	
CCC[C@H]1CC[C@H](c2ccc(-c3ccccc3)cc2)CC1=O	3080743	HNCYGOBTADSFFH-PMACEKPBSA-N	292.422	5.607	0	40	CKAB	
CC(C)c1cccc(C(C)C)c1NC(=O)[C@H]1CC=CCC1	9377603	BFSLOGYWMDGPIM-HNNXBMFYSA-N	285.431	5.228	0	40	CKAB	
O[C@@H](c1ccc(-c2ccccc2)cc1)c1cccc(Cl)c1	109783168	VFLJPNYZNGNZPG-IBGZPJMESA-N	294.781	5.089	0	40	CKAB	
Clc1ccc(-c2ccccc2)nc1-c1ccccc1	105233	OYXBFZPDWAYEGQ-UHFFFAOYSA-N	265.743	5.069	0	40	CKAB	
CCO[P@]1(=O)C=C(C(C)(C)C)O[C@H]1c1ccc(F)cc1	552175	JAAWVWNOKHLAMV-JLTOFOAXSA-N	298.294	5.057	0	40	CKAB	
CC(=O)CCCCCCCCCC[C@H]1C=CCC1	1684831	AMSKYRSZBKQWMU-KRWDZBQOSA-N	250.426	5.443	0	40	CKAB	biogenic,in-vitro
N=C(/C(=C/c1ccccc1)c1ccccc1)c1ccccc1	17105823	CIEVGZIPZSZYDU-IUODMBSBSA-N	283.374	5.295	0	40	CKAB	
CC(C)(C)CNc1ccccc1OCCCc1ccccc1	19738456	UPWYETYOLSDOKJ-UHFFFAOYSA-N	297.442	5.156	0	40	CKAB	
CO[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1	118925370	MLAQNICCQOMHGP-RABCQHRBSA-N	288.475	5.354	0	40	CKAB	
Fc1c(Cl)cc(Cl)c2c(Cl)csc12	228941606	RGZZZTIHOIXPIG-UHFFFAOYSA-N	255.528	5.001	0	40	CKAB	
CC/C=C/C/C=C/C/C=C\C/C=C/CCCCC(=O)O	255221111	JIWBIWFOSCKQMA-UMCGANGBSA-N	276.420	5.437	0	40	CKAB	
COc1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1	13607321	YDVZIQMQLZBUKX-IHWYPQMZSA-N	279.166	5.172	0	40	CKAB	
Cc1ccc(Oc2ccc(-c3ccccc3)cc2)c(N)c1	14629632	SAVVOYJXZKYPBE-UHFFFAOYSA-N	275.351	5.037	0	40	CKAB	
Cc1cccc(NCc2cnc(-c3ccccc3)s2)c1C	75568215	GVCQGSHXLLMWIW-UHFFFAOYSA-N	294.423	5.039	0	40	CKAB	
CC(C)(C)CC(=O)c1cc(Cl)cc(Cl)c1Cl	390459255	BIWPAEQYPLVXFS-UHFFFAOYSA-N	279.594	5.266	0	40	CKAB	
CC(C)[C@H](CCNc1nccs1)c1ccc(Cl)cc1	6758789	SRQLIGZPTVHXEZ-AWEZNQCLSA-N	294.851	5.038	0	40	CKAB	
CC/C=C/C/C=C/C/C=C\CCCCCCCC(=O)OC	13541729	DVWSXZIHSUZZKJ-GVNKBMKVSA-N	292.463	5.749	0	40	CKAB	
Cc1cccc(-c2nn(C)c(-c3cccc(C)c3)c2Cl)c1	17024166	HWEQHSQFQKCWIX-UHFFFAOYSA-N	296.801	5.024	0	40	CKAB	
CCCCc1ccc(C(=O)c2cc(Cl)ccc2F)cc1	37355114	GZNGKSUQEKKQPI-UHFFFAOYSA-N	290.765	5.053	0	40	CKAB	
Cc1ccc(-c2nc3c(C)cc(C)cc3s2)c(Cl)c1	73635606	ZYJBHRYZIPSSGV-UHFFFAOYSA-N	287.815	5.542	0	40	CKAB	
C[Si](C)(C)[C@H]1c2ccccc2-c2[nH]c3ccccc3c21	195779759	SPUWLERDXGGTJE-SFHVURJKSA-N	277.443	5.158	0	40	CKAB	
COc1cc(C)c(-c2nc3ccccc3s2)cc1C(C)C	409196374	ZTQXGSMSICQPPW-UHFFFAOYSA-N	297.423	5.404	0	40	CKAB	
Cc1ccc(C)c(/C=C/c2nc3cc(C)c(C)cc3s2)c1	6047546	OOMUJXZEBQCYCJ-BQYQJAHWSA-N	293.435	5.700	0	40	CKAB	
CCCCCOc1ccc2cc(Br)ccc2c1	12858312	OFFPINIXAVCDCW-UHFFFAOYSA-N	293.204	5.171	0	40	CKAB	
C1=C(c2ccccc2)c2ccccc2[C@@H]1Oc1ccccc1	3848314	BQRCOLYEJUEMAG-OAQYLSRUSA-N	284.358	5.252	0	40	CKAB	biogenic
c1ccc(Nc2cccc(NC3CCCCC3)c2)cc1	22013628	FZKHUVISUZKIFX-UHFFFAOYSA-N	266.388	5.175	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(-c2ccccc2)c(F)c1	575357360	IABKCULQYINSJW-HNNXBMFYSA-N	298.401	5.892	0	40	CKAB	
Clc1cc(Cl)cc(-c2ccc(Cl)c(Cl)c2)c1	2526171	QLCTXEMDCZGPCG-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	
Cc1cc(OCc2ccccc2)ccc1C(=O)CC(C)(C)C	382705594	SLEDHHOGCHOFCY-UHFFFAOYSA-N	296.410	5.193	0	40	CKAB	
CCCC(=O)c1ccc(-c2ccc(CCC)cc2)cc1	575243028	ODNJTULHZVLJLH-UHFFFAOYSA-N	266.384	5.289	0	40	CKAB	
CC(C)=CC/C=C1/C[C@@H](C)[C@H]2CO[C@@H](c3ccccc3)[C@@H]1C2	4027977	QAEBXDDJNWIKAK-QFISDHCDSA-N	296.454	5.703	0	40	CKAB	biogenic
Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C	22461295	LYPXWTQNFOCSAA-UHFFFAOYSA-N	267.759	5.172	0	40	CKAB	
Cc1cc(C)cc(-c2nc3c(Cl)cccc3s2)c1	73638511	RSIRLCUMRBEJPJ-UHFFFAOYSA-N	273.788	5.234	0	40	CKAB	
C[C@@H](CC(=O)c1ccc(C(F)(F)F)cc1)CC(C)(C)C	165322991	IYTLWOFMQJAERB-NSHDSACASA-N	286.337	5.351	0	40	CKAB	
CC(C)c1ccccc1C(=O)C[C@@H](C)CC(C)(C)C	311886633	OANYFGDUJWOFQR-CQSZACIVSA-N	260.421	5.455	0	40	CKAB	
CC/C(=C(/CC)c1cc(C)c(O)c(C)c1)c1ccccc1	1665035	RVUKKYAYQKUVFU-VHEBQXMUSA-N	280.411	5.740	0	40	CKAB	
c1ccc(-c2ccc(CNC3CCCCCC3)cc2)cc1	16493131	UYKLEIJLXGXYSI-UHFFFAOYSA-N	279.427	5.166	0	40	CKAB	
CCCCN[C@H](CC)c1ccc(OCc2ccccc2)cc1	222637386	PDHAFCCYCFJAKI-HXUWFJFHSA-N	297.442	5.106	0	40	CKAB	
CCC[C@H](C)c1ccc(OCc2ccc(C)cc2)cc1	1572585	NPAPHVLZHVHQSF-INIZCTEOSA-N	268.400	5.478	0	40	CKAB	
Cc1cc2nc(-c3ccc(C(C)(C)C)cc3)[nH]c2cc1C	31943808	LCAILVJLSLAIBE-UHFFFAOYSA-N	278.399	5.144	0	40	CKAB	
Cc1cc(C(=O)c2c(Cl)cccc2Cl)ccc1Cl	95916529	DITGLCLCEKQXMP-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
Cc1cccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)c1	1006332	FKKGSSZYJFUGHR-UHFFFAOYSA-N	295.426	5.494	0	40	CKAB	
c1ccc(SC(Sc2ccccc2)=C2CCC2)cc1	1618018	BJOXMMJSHKYUMP-UHFFFAOYSA-N	284.449	5.967	0	40	CKAB	
Oc1ccc(C2(c3cccc(Cl)c3)CCCCC2)cc1	1905879	PZOKCWMXRLAGTR-UHFFFAOYSA-N	286.802	5.296	0	40	CKAB	
Clc1ccccc1-c1c(Cl)ccc(Cl)c1Cl	2566920	VHGHHZZTMJLTJX-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	
Cc1ccn2cc(-c3ccc(-c4ccccc4)cc3)cc2c1	3152010	ZXPFZBBAPRCVSF-UHFFFAOYSA-N	283.374	5.582	0	40	CKAB	biogenic
CC(C)Cn1c(-c2ccc(Cl)cc2)nc2ccccc21	5547705	QMZCCDHTHVQEBJ-UHFFFAOYSA-N	284.790	5.013	0	40	CKAB	
Clc1ccccc1-c1nccc2c1[nH]c1ccccc12	13587056	KUYRBBCKMRMWSE-UHFFFAOYSA-N	278.742	5.037	0	40	CKAB	
CCCC1CCC(CCC2CCC(=O)CC2)CC1	34305488	OLRRTAGESHHXPY-UHFFFAOYSA-N	250.426	5.132	0	40	CKAB	
Cc1cc(C)c(C(=O)c2ccc(Cl)cc2Cl)cc1C	95917378	OCMVMPMBCKQRAU-UHFFFAOYSA-N	293.193	5.150	0	40	CKAB	
CC/C=C\C/C=C\CCCCCCCCC(=O)OCC	201342037	NSOPDUMLFDNMEX-AFJQJTPPSA-N	280.452	5.583	0	40	CKAB	biogenic,in-vitro
C1=C[C@H]2CC[C@@H](CC[C@H]3CC[C@H]4C=CC=C[C@@H]34)[C@@H]2C=C1	299888430	JCQDNGJTNUGCRV-WMDIELAYSA-N	266.428	5.303	0	40	CKAB	
CC/C=C/C/C=C/C/C=C/C/C=C/CCCCC(=O)O	12496917	JIWBIWFOSCKQMA-GFRMADBLSA-N	276.420	5.437	0	40	CKAB	in-vivo
C1=C[C@@H]2c3ccccc3-c3ccc4c(c32)[C@H]1c1ccccc1-4	68568454	CKEWCUMDHCOPHW-IEBWSBKVSA-N	278.354	5.481	0	40	CKAB	
Cc1cc(C)cc(-c2nc3c(ccc4ccccc43)o2)c1	73639771	FRCPYTCKAKTSJC-UHFFFAOYSA-N	273.335	5.265	0	40	CKAB	
c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)o2)cc1	970349	WKHQADGJXFRQJD-UHFFFAOYSA-N	297.357	5.676	0	40	CKAB	
c1ccc(CN(c2ccccc2)C2CCCCCCC2)cc1	1709209	SVTGBGYFDUANNS-UHFFFAOYSA-N	293.454	5.806	0	40	CKAB	
Clc1ccc(NCc2ccccc2Cl)c(Cl)c1	21820060	VAGYQLGXJSXGFC-UHFFFAOYSA-N	286.589	5.259	0	40	CKAB	
CC(C)=C[C@@H]1[C@@H](C(=O)Nc2c(C)cccc2C(C)C)C1(C)C	58061188	XQCVIARVGYDQHF-SJORKVTESA-N	299.458	5.295	0	40	CKAB	
Cc1ccccc1C(c1ccccc1C)c1ccccc1C	90398730	BLBXOCBWGVOOHG-UHFFFAOYSA-N	286.418	5.792	0	40	CKAB	
CCc1ccc(OCCCCOc2ccc(CC)cc2)cc1	2190772	SNACHUKKDHLGMR-UHFFFAOYSA-N	298.426	5.049	0	40	CKAB	
CC1(C)CSCC(C)(C)C1=C1C(C)(C)CC1(C)C	3847048	CBKGVEOKSBEETB-UHFFFAOYSA-N	266.494	5.538	0	40	CKAB	biogenic
Cc1ccc(N)c(Oc2ccc(-c3ccccc3)cc2)c1	14629777	PKHMYTDJHABTDY-UHFFFAOYSA-N	275.351	5.037	0	40	CKAB	
Clc1cc(Cl)cc(Nc2nc3ccccc3s2)c1	20303617	QCXJHXXOMPVFJR-UHFFFAOYSA-N	295.194	5.347	0	40	CKAB	
C1=C[C@@H]2c3ccc4ccccc4c3[C@H](c3ccccc3)[C@H]2C=C1	104133109	SRTVBNKEBZKVHE-JAXLGGSGSA-N	294.397	5.811	0	40	CKAB	
Cc1ccc2c(C)cc(Sc3ccc(C)c(C)c3)nc2c1	6550962	ZFHMOVSRNOZVLT-UHFFFAOYSA-N	293.435	5.620	0	40	CKAB	
Cc1c(-c2nc3ccccc3s2)oc2ccccc12	7714932	URURODYPGCBJCO-UHFFFAOYSA-N	265.337	5.018	0	40	CKAB	
Fc1ccc(SCc2ccc(Cl)cc2)cc1Cl	95733336	IABQEZCTBNIBFP-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
Clc1ccc(CNc2cccc3ccccc23)cc1	575241	KMNPAOQOLGRLSH-UHFFFAOYSA-N	267.759	5.105	0	40	CKAB	
Cc1cccc(CCC(=O)c2ccc(Cl)c(Cl)c2)c1	43212005	KHOUVFGHBASEAF-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
CCCCCCSc1ccccc1Br	95915310	MDCAZRVXYARZQF-UHFFFAOYSA-N	273.239	5.122	0	40	CKAB	
CCCc1ccc(-c2nnc(-c3ccc(Cl)cc3)o2)cc1	354319	OVILLCXDFJLRDW-UHFFFAOYSA-N	298.773	5.010	0	40	CKAB	
Cc1cc(-c2cc(-c3ccccc3)c3ccccc3n2)c(C)o1	3344211	PLGOZBRZUCLSEV-UHFFFAOYSA-N	299.373	5.779	0	40	CKAB	
CC(c1ccc([C@@H]2CC23CC3)o1)c1ccc([C@@H]2CC23CC3)o1	5384812	XWFQMXAWNXJJKT-KBPBESRZSA-N	294.394	5.559	0	40	CKAB	biogenic
Fc1ccc(CSc2ccc(Cl)cc2)c(Cl)c1	6333368	SJQPEGDFHQLRRV-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
CC[n+]1c(/C=C2\C=C(C)CC(C)(C)C2)sc2ccccc21	13119355	HASRMKAJHCVHOP-RVDMUPIBSA-N	298.475	5.358	0	40	CKAB	
c1ccc([C@@H]2CCC[C@H](c3ccccc3)S2)cc1	13601432	WGVHOPHBSLEVFP-CALCHBBNSA-N	254.398	5.386	0	40	CKAB	
Clc1ccc(-c2cc3ccccc3o2)cc1Cl	39219277	LOUGXYWAJKJWGB-UHFFFAOYSA-N	263.123	5.407	0	40	CKAB	
Clc1ccc(Oc2ccnc3cc(Cl)ccc23)cc1	167675	LKWRVKBGOKWUQH-UHFFFAOYSA-N	290.149	5.334	0	40	CKAB	
CCCCOc1ccc(NC(=O)[C@H](CC)CCCC)cc1	6635830	XACFHNGJTGDTTD-OAHLLOKOSA-N	291.435	5.020	0	40	CKAB	
CCCCC/C=C/C=C/C=C/CCCCCCC(=O)O	33820307	DQGMPXYVZZCNDQ-OBWVEWQSSA-N	278.436	5.661	0	40	CKAB	
CCCCc1ccc(C(=O)[C@H]2C[C@@H]2c2ccccc2)cc1	2267961	MOUUZTMYQKAKPA-MOPGFXCFSA-N	278.395	5.016	0	40	CKAB	
CC1(C)CCC2=C1CC[C@@H]1[C@@H]2CC[C@H]2CC(=O)CC[C@@]21C	3844064	UCNCYNKLWONRLX-FSPMTTQMSA-N	286.459	5.299	0	40	CKAB	biogenic
c1ccc([C@H]2c3ccccc3O[C@]3(c4ccccc4)C[C@H]23)cc1	4525451	JUFPLNWTZDOHHG-HJNYFJLDSA-N	298.385	5.126	0	40	CKAB	
CC[C@H](C(=O)c1csc2ccccc12)c1ccccc1	37363326	CQMGQNMEIITIRV-AWEZNQCLSA-N	280.392	5.278	0	40	CKAB	
CC(C)c1ccc(-c2nc3ccc(Cl)cc3s2)cc1	73638529	NJRWQBATZIKTDQ-UHFFFAOYSA-N	287.815	5.740	0	40	CKAB	
CCCCc1ccc(C(=O)c2cccc(F)c2Cl)cc1	95916132	ULLRKKPPLCEPEN-UHFFFAOYSA-N	290.765	5.053	0	40	CKAB	
CC(C)=CCC/C(C)=C/CC/C(C)=C\CC/C(C)=C/CO	33980442	OJISWRZIEWCUBN-GJCDQOAASA-N	290.491	6.124	0	40	CKAB	
CC(C)(C)c1ccc(Nc2ccc3ccccc3n2)cc1	5496789	UVJFPZQOLONGML-UHFFFAOYSA-N	276.383	5.276	0	40	CKAB	
Cc1cc(SC(C)(C)C)cnc1SC1CCCCC1	72222806	KQDGGQRKNPQMGL-UHFFFAOYSA-N	295.517	5.705	0	40	CKAB	
C[C@H](c1ccc(Cl)cc1)[C@@H](C)c1ccc(Cl)cc1	85221442	ZBSQYCXMPKWLSV-TXEJJXNPSA-N	279.210	5.901	0	40	CKAB	
Cc1ccc(-c2nc3c(ccc4ccccc43)o2)c(C)c1	216761419	IFTBGDATTKPFHS-UHFFFAOYSA-N	273.335	5.265	0	40	CKAB	
Clc1ncc(CSc2ccc3ccccc3c2)s1	1393652	RARQUFXNLYYRFV-UHFFFAOYSA-N	291.828	5.242	0	40	CKAB	
CC(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1	3999848	DUTFIRITRQQZGU-UKTHLTGXSA-N	273.379	5.529	0	40	CKAB	biogenic
CSc1cc(/C=C\c2csc(Cl)c2)cs1	4472604	RWTNIFUNFSMLFH-IHWYPQMZSA-N	272.847	5.355	0	40	CKAB	
Cc1cccc([C@H](c2ccccc2)c2ccc(C)o2)c1	5548616	USPONXXQGFBKSR-IBGZPJMESA-N	262.352	5.077	0	40	CKAB	biogenic
CC1=C(C)[C@H](C)[C@@]2(C)N(c3ccccc3)N=N[C@]2(C)[C@H]1C	45069982	ZUTROBHNHWKSIN-CWLKWCNXSA-N	283.419	5.013	0	40	CKAB	
Clc1cc(-c2nc3ccccc3o2)cc(Cl)c1Cl	45919891	KAPVDSMQBRIQRA-UHFFFAOYSA-N	298.556	5.455	0	40	CKAB	
Clc1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1	73634680	NHKVEEQWKQZXGP-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
CCc1ccc2c(c1)-c1c(ssc1=S)C(C)(C)N2	4117056	HNJNKVPZQFYDTL-UHFFFAOYSA-N	293.482	5.429	0	40	CKAB	
CCCCC[C@H](CCCC[C@@H](CC)CCCC)C(N)=O	5297978	DUIJYJPOAHLAPZ-DLBZAZTESA-N	283.500	5.445	0	40	CKAB	
CCC(=O)[C@@H]1CCC[C@H](C)[C@@H]2CC(C)(C)[C@@H]2/C=C/1C	104332657	ZVJGYVVAHKTCQM-KPQJAHIESA-N	262.437	5.010	0	40	CKAB	
COc1ccc2cc(C(=O)CCC3CCCC3)ccc2c1	110174388	WHADFJFLHWBEOU-UHFFFAOYSA-N	282.383	5.002	0	40	CKAB	
O=C(C1CCCCC1)[C@H]1CCCC[C@@H]1CC1CCCCC1	1579163	XLJCNJIFXNVEDZ-MOPGFXCFSA-N	290.491	5.913	0	40	CKAB	
CCCCCCOc1ccc(OCCCCCC)cc1	6273290	ASWOZWYFBVLCMR-UHFFFAOYSA-N	278.436	5.605	0	40	CKAB	in-vitro
CC(C)[C@@H]1CC[C@H](C)[C@]2(C[C@H]2c2ccc(Cl)cc2)C1=O	245265411	GZAFYXSXAKSBJX-RPZXMPESSA-N	290.834	5.085	0	40	CKAB	
CCCC[C@H](CC)C(=O)Nc1cc(Cl)ccc1Cl	4659209	RNRHBFNPUMJZMT-JTQLQIEISA-N	288.218	5.148	0	40	CKAB	
Cc1cccc(NC(=O)c2cccc3c(Cl)cccc23)c1	14258130	CRPAGDFDRGXZPV-UHFFFAOYSA-N	295.769	5.054	0	40	CKAB	
CC(C)c1cccc(-c2cccc(Br)c2)c1	95728127	IQOLAYHTFGVJSK-UHFFFAOYSA-N	275.189	5.240	0	40	CKAB	
CCCCCCNCc1ccc(-c2ccc(Cl)cc2)o1	7261055	MMDYSRJIXFLRQU-UHFFFAOYSA-N	291.822	5.270	0	40	CKAB	
Cc1cccc(C)c1NC(=O)c1ccccc1SC(C)C	8499121	BODNRQLVRHTSTI-UHFFFAOYSA-N	299.439	5.056	0	40	CKAB	
Cc1ccccc1-c1nc2cccc(Cc3ccccc3)c2o1	57352794	AXZNJDVMHZYGIQ-UHFFFAOYSA-N	299.373	5.394	0	40	CKAB	
c1ccc(-c2nc(-c3ccc4ccccc4c3)cs2)nc1	3325881	YEOQMQSFCGUXHW-UHFFFAOYSA-N	288.375	5.025	0	40	CKAB	
CC1=C(/C=C\C(C)=C/c2cc(C)cc(=O)o2)C(C)(C)CCC1	5518838	IDONGASDKGNTSU-YSXFELKLSA-N	298.426	5.434	0	40	CKAB	
C[C@@]12CCC[C@H]1[C@@H]1CC=C3C[C@H](F)CC[C@]3(C)[C@H]1CC2	59760086	XLQLNZMROXUGRF-UGCZWRCOSA-N	276.439	5.677	0	40	CKAB	
Clc1cccc(Cl)c1CNC1CCCCCCC1	7522790	SZDAZVBRAQZEMV-UHFFFAOYSA-N	286.246	5.196	0	40	CKAB	
CC1=C(/C=C/C(C)=C/c2cc(C)cc(=O)o2)C(C)(C)CCC1	16940667	IDONGASDKGNTSU-HUKVCQRGSA-N	298.426	5.434	0	40	CKAB	in-vitro
Cc1cc(C)c2nc(Nc3cccc(F)c3)cc(C)c2c1	41127795	SHBWXBUJKOLQKA-UHFFFAOYSA-N	280.346	5.043	0	40	CKAB	
c1ccc(CCc2ccc(CCc3ccccc3)cc2)cc1	72283904	AGRRPXGGTNIFEM-UHFFFAOYSA-N	286.418	5.257	0	40	CKAB	
C[C@H](CCNCC[C@H](C)CC(C)(C)C)CC(C)(C)C	82016255	SJRZFAAEEUWNDE-IYBDPMFKSA-N	269.517	5.501	0	40	CKAB	in-vitro
c1ccc(Cn2c(-c3ccccc3)cc3c2CCCC3)cc1	95951735	ZBQNQZJFNNJBLK-UHFFFAOYSA-N	287.406	5.082	0	40	CKAB	
O=C1CCCCCCCCCCCCCCCCO1	4023505	FXQOOHFUXNQCKQ-UHFFFAOYSA-N	268.441	5.395	0	40	CKAB	biogenic
CCCCCOC(=O)[C@H](CCCCC)C(=O)CCCCC	4783207	KYKPUHJKKGXGQU-MRXNPFEDSA-N	298.467	5.066	0	40	CKAB	
COC(=O)CCCCCCCCCCCC[C@H]1C=CCC1	5996913	PEZOXKYCEXAUDW-SFHVURJKSA-N	294.479	5.807	0	40	CKAB	biogenic
c1ccc2c(-c3nc4cccc5cccc([nH]3)c54)cccc2c1	6345289	AGIXLEPHTZYNBQ-UHFFFAOYSA-N	294.357	5.536	0	40	CKAB	
CCCCCOc1ccc2ccccc2c1Br	95915466	HORABHOIGTZLGR-UHFFFAOYSA-N	293.204	5.171	0	40	CKAB	
FC(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1	1857793797	UYUCOXWHTJHYNU-UHFFFAOYSA-N	272.216	5.310	0	40	CKAB	
CN(C)CCCCC1c2ccccc2Sc2ccccc21	1713961	XNOHHDSGPYPUKG-UHFFFAOYSA-N	297.467	5.015	0	40	CKAB	
CCC[C@H](C)[C@@H]1C[C@H]([C@@H](C)CCC)CC[C@@H]1OC(C)=O	4692395	BGHKYARLTOQIKZ-ABJHKEKUSA-N	282.468	5.207	0	40	CKAB	
CCCCC/C(=C\C=C/c1ccc(Cl)cc1)CN(C)C	17064689	BLYNQUOBAKKRNB-XSGUUGEKSA-N	291.866	5.422	0	40	CKAB	
CCNc1ccc2nc(-c3ccc(C(C)C)cc3)oc2c1	226284156	WVOFKWIBILLYCP-UHFFFAOYSA-N	280.371	5.050	0	40	CKAB	
CC1(C)CCC2=C1CC[C@@H]1[C@@H]2CC[C@H]2CC(=O)CC[C@]21C	253594640	UCNCYNKLWONRLX-ASCUOWJESA-N	286.459	5.299	0	40	CKAB	
CC[n+]1c(/C=C2/C=C(C)[C@H](C)[C@H](C)C2)sc2ccccc21	4182253	NZHKTGOPQBLMSY-IADCZWJFSA-N	298.475	5.214	0	40	CKAB	
Fc1cc(Cl)cc(SCc2ccccc2Cl)c1	95733347	NIYUOAYMGTYGBF-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
CCCCC/C=C\C/C=C/CCCCCCCC(=O)OC	13513316	WTTJVINHCBCLGX-QEFCTBRHSA-N	294.479	5.973	0	40	CKAB	endogenous,in-man
Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1C	16312647	KLVUQCDNQAJOFP-UHFFFAOYSA-N	265.356	5.235	0	40	CKAB	
CCCCc1ccc(-c2ccc(OCC)cc2)cc1Cl	3195925	SZIQHWOGNIAGJH-UHFFFAOYSA-N	288.818	5.748	0	40	CKAB	
CCCCNCc1ccc(-c2ccc(Cl)c(Cl)c2)o1	20158560	WBEKZJBLHJSXGE-UHFFFAOYSA-N	298.213	5.143	0	40	CKAB	
c1ccc(-c2ccc(C3=N[C@@H](c4ccccc4)CC3)[nH]2)cc1	104183476	ZTJKEKRAMVCXNG-GOSISDBHSA-N	286.378	5.006	0	40	CKAB	
CCCC[PH](CCCC)(CCCC)CCCC	150375247	BONPLLBRDVYYJG-UHFFFAOYSA-N	260.446	5.937	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(F)cc1C(F)(F)F	382712676	HZJWZOLKWBNLSJ-JTQLQIEISA-N	290.300	5.244	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cc(F)c(Cl)c(F)c1	575357390	BXVFUCOKCSKTTM-SECBINFHSA-N	274.738	5.017	0	40	CKAB	
CC[C@@](C)(O)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	4582939	CVPIIXFZNPKANT-XUVXKRRUSA-N	298.555	6.587	0	40	CKAB	
COc1ccc2nc(/C=C/c3ccccc3)cc(Cl)c2c1	5514517	YJWKOLZINGZXCZ-BQYQJAHWSA-N	295.769	5.067	0	40	CKAB	
C1CCCCCC2=C(CCCC1)CSCCCS2	6005831	JIPDLZGONGPYDB-UHFFFAOYSA-N	284.534	6.025	0	40	CKAB	
Cc1cc(/C=C\c2ccccc2)nc(/C=C/c2ccccc2)c1	8652896	CUQFXWQYBXPBHG-PMJBJKLVSA-N	297.401	5.731	0	40	CKAB	
ClC1(c2ccccc2)c2ccccc2-c2ccccc21	66362194	QXLCNJYOTOPRLN-UHFFFAOYSA-N	276.766	5.198	0	40	CKAB	
Cc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1C	73639672	JRQDNUWBRIJBST-UHFFFAOYSA-N	299.373	5.779	0	40	CKAB	
CCc1oc2cccc3c2c1CCc1cc2ccccc2nc1-3	98177477	QADMRSWWEVCLNP-UHFFFAOYSA-N	299.373	5.309	0	40	CKAB	
C[C@@]12CCC[C@H]1[C@@H]1CC=C3CCCC[C@]3(C)[C@H]1CC2	118927611	SBNLPRGISFUZQE-VMXHOPILSA-N	258.449	5.729	0	40	CKAB	
CC(C)[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3[C@](C)(CO)CCC[C@@]32C)C1	263584109	KBAYQFWFCOOCIC-UXXOSCIKSA-N	292.507	5.274	0	40	CKAB	
CCC[C@H]1CC[C@H]([C@H](C)CCCc2ccccc2)CC1	299803609	GQDOULCFWNBECG-QWFCFKBJSA-N	272.476	6.252	0	40	CKAB	
C[C@@H]1C[C@@H](N[C@@H]2C[C@H](C)CC(C)(C)C2)CC(C)(C)C1	4792263	JAOZNFWGZIYSAE-QKPAOTATSA-N	265.485	5.006	0	40	CKAB	
C[C@H](CC(=O)c1cccc(Cl)c1Cl)CC(C)(C)C	165281546	XUSBAACQCFCSET-SNVBAGLBSA-N	287.230	5.639	0	40	CKAB	
O=C(O)c1cc(C2CC2)ccc1-c1cccc2ccccc12	2250435	LMEWSKRXBMKXAM-UHFFFAOYSA-N	288.346	5.082	0	40	CKAB	
CC(C)c1ccc2oc(-c3ccccc3Cl)nc2c1	16575995	BSIFJKPSCIICRY-UHFFFAOYSA-N	271.747	5.272	0	40	CKAB	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@]34C)[C@@H]1CC[C@@H]2CO	118933448	QAHRAJJGCOKKQT-LFGUEBOJSA-N	290.491	5.028	0	40	CKAB	
Cc1coc2c1c(C)cc1oc(=S)c3c(c12)CCC3	13624320	PXGGXWMZDWGCMG-UHFFFAOYSA-N	270.353	5.014	0	40	CKAB	
CC1=C(C)[C@]2(C)C[C@]3(Cl)C(C)=C(C)[C@]3(Cl)C[C@]12C	51133960	QSAFXRFRAQGDED-GEEKYZPCSA-N	285.258	5.448	0	40	CKAB	
Cc1cc(C(=O)c2cc(Cl)ccc2Cl)ccc1Cl	95916524	CZDRQDULUKCJPD-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
Clc1cccc(-c2nc3ccccc3s2)c1Cl	409192416	XCLSAXZJGOUJKI-UHFFFAOYSA-N	280.179	5.270	0	40	CKAB	
CCn1cc(-c2ccc3ccccc3c2C=O)c2ccccc21	1570006160	ZZLILQXFJSWQMM-UHFFFAOYSA-N	299.373	5.294	0	40	CKAB	
Clc1ccc(-c2csc(-c3ccccc3)n2)cc1	41653	IZEQQIVJQWJZCQ-UHFFFAOYSA-N	271.772	5.131	0	40	CKAB	
CO/C(=C/c1ccc(-c2ccccc2)o1)c1ccccc1	1396548	YWBMEZGFBQAOOL-XMHGGMMESA-N	276.335	5.091	0	40	CKAB	
c1ccc(-c2n[nH]c(-c3ccccc3)c2-c2ccccc2)cc1	1707167	NAFYHLQTAPLJKI-UHFFFAOYSA-N	296.373	5.411	0	40	CKAB	
CCCC/C=C/CC/C=C\CCCCCCOC(C)=O	31982687	BXJHOKLLMOYSRQ-WFKFFMJQSA-N	280.452	5.583	0	40	CKAB	
C[C@@H](CCNCC[C@H](C)CC(C)(C)C)CC(C)(C)C	82016257	SJRZFAAEEUWNDE-HOTGVXAUSA-N	269.517	5.501	0	40	CKAB	in-vitro
Clc1ccc(Nc2c3c(nc4ccccc24)CCC3)cc1	122825	XFFZPLGHMCNYGF-UHFFFAOYSA-N	294.785	5.121	0	40	CKAB	
CC[C@H](C)Cn1c(/C=C/c2ccccc2)nc2ccccc21	3904661	XZHYFQUKEOJHPN-VUSFMPOISA-N	290.410	5.253	0	40	CKAB	
CCCCC[C@H]1OC[C@@]2(CC)C(C)=C[C@@H](C)[C@@H]1[C@H]2C	4369836	KCIURIHXMOEWIK-FGTAOJJYSA-N	264.453	5.210	0	40	CKAB	
CCN(Cc1ccccc1)Cc1ccc(Cl)cc1Cl	4688996	SAHMKGIFOUSNHQ-UHFFFAOYSA-N	294.225	5.016	0	40	CKAB	
Brc1ccc2cc(Nc3ccccc3)ccc2c1	25497066	RIHHTXUAXIWXGS-UHFFFAOYSA-N	298.183	5.346	0	40	CKAB	
CCCC[C@H](CC)COc1ccc(Br)cc1	90426922	PLKHKVHXKXGJAO-LBPRGKRZSA-N	285.225	5.044	0	40	CKAB	in-vitro
CC[C@@H](c1ccccc1)N1CCC(Cc2ccccc2)CC1	95463551	FAYNYYCOLVAYBW-NRFANRHFSA-N	293.454	5.092	0	40	CKAB	
CCCC[C@@H](C)C(=O)C[C@H](SCC)c1ccccc1	1570339	NXDXTCXOKJTATK-PBHICJAKSA-N	278.461	5.266	0	40	CKAB	
CCCC[C@H](CC)CN(C[C@H](CC)CCCC)N=O	16890766	UFHOJUCQFPVXMJ-IYBDPMFKSA-N	270.461	5.403	0	40	CKAB	
Cc1ccc(C)c([C@H](O)c2ccc(-c3ccccc3)cc2)c1	226291346	VNGCPZUXSSMAKZ-OAQYLSRUSA-N	288.390	5.052	0	40	CKAB	
CCO[P@@]1(=O)C=C(C(C)(C)C)O[C@@H]1c1ccc(F)cc1	552176	JAAWVWNOKHLAMV-XOBRGWDASA-N	298.294	5.057	0	40	CKAB	
CC(C)N(CCC(c1ccccc1)c1ccccc1)C(C)C	1481784	YBJKOPHEJOMRMN-UHFFFAOYSA-N	295.470	5.327	0	40	CKAB	in-man
Cc1ccc2ccc(-c3cc4ccccc4s3)nc2c1	1697173	LJWCDXWCHFHIKY-UHFFFAOYSA-N	275.376	5.425	0	40	CKAB	
CC(C)c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1	6952498	XIUUGPGYBWRTEM-UHFFFAOYSA-N	270.763	5.007	0	40	CKAB	
CCCCC/C=C/C/C=C\CCCCCCCCO	13508551	JXNPEDYJTDQORS-KQHSAVHASA-N	266.469	5.792	0	40	CKAB	
CC[C@@H](C(=O)c1cc(Cl)ccc1Cl)c1ccccc1	37378124	ACPLRTYSAPDJMV-CYBMUJFWSA-N	293.193	5.370	0	40	CKAB	
Cc1ccc(-c2csc(Nc3ccccc3F)n2)cc1	67321656	CDPKHDRXBRSBQL-UHFFFAOYSA-N	284.359	5.001	0	40	CKAB	
CC(C)(C)c1ccc2oc(Cc3cccc(Cl)c3)nc2c1	199797711	FWGVMWUYJMSWNF-UHFFFAOYSA-N	299.801	5.370	0	40	CKAB	
CC(C)Oc1cccc(C(=O)C[C@@H](C)CC(C)(C)C)c1	229269606	ZXRYNCHFAXKNSJ-CQSZACIVSA-N	276.420	5.119	0	40	CKAB	
Cc1c(C(=O)CC(C)(C)C)sc2ccc(Cl)cc12	575362240	PFPSGPKOLQGVDV-UHFFFAOYSA-N	280.820	5.482	0	40	CKAB	
CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(C)cc1	1664654	AUWUNEDFGHJFBH-RBUKOAKNSA-N	268.400	5.388	0	40	CKAB	biogenic,in-vitro
Nc1ccc(Oc2ccc(Cl)c3ccccc23)c(F)c1	14630735	RXPLVLHBSSZBPR-UHFFFAOYSA-N	287.721	5.007	0	40	CKAB	
CC(C)Oc1ccccc1C(=O)C[C@@H](C)CC(C)(C)C	169284084	DPPMPOSWXNKTJQ-CQSZACIVSA-N	276.420	5.119	0	40	CKAB	
CC[C@@H](C)c1ccccc1NC(=O)c1ccccc1Cl	383656	CRYLCYIEJGDLST-GFCCVEGCSA-N	287.790	5.106	0	40	CKAB	
Clc1ccc([C@@H]2SC=Cc3ccccc32)cc1	2035088	BUPXKRXANKHBOG-HNNXBMFYSA-N	258.773	5.147	0	40	CKAB	
CC(C)CCC[C@@H](C)CCC[C@H](C)CCC[C@@H](C)CCO	5758689	AJAKLDUGVSKVDG-HSALFYBXSA-N	298.555	6.444	0	40	CKAB	
Cc1ccc2ccccc2c1C(=O)c1cccc(Cl)c1	160821529	BEIPCIINYALTQF-UHFFFAOYSA-N	280.754	5.033	0	40	CKAB	
Cc1c(Cl)cccc1Nc1cc(C)c2ccccc2n1	381531	HZEKUNZOBZKSGU-UHFFFAOYSA-N	282.774	5.249	0	40	CKAB	
COc1ccc2c3c(ccc2c1)-c1[nH]c2ccccc2c1CC3	6182376	RTPNLSUMOYYIBH-UHFFFAOYSA-N	299.373	5.095	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(Cl)c(Cl)c1	37377434	ZADQSANPHSGZAH-JTQLQIEISA-N	273.203	5.393	0	40	CKAB	
C(=C\c1cccc(/C=C/c2ccccc2)c1)\c1ccccc1	68563149	BJZZCHRYTNIBCS-QUDUTFMFSA-N	282.386	6.027	0	40	CKAB	
c1ccc2sc(-c3ccc4c5c(cccc35)CC4)nc2c1	226296086	MUWLBXOSUKTIDS-UHFFFAOYSA-N	287.387	5.215	0	40	CKAB	
Cc1cc(C)c(COCc2c(C)cc(C)cc2C)c(C)c1	1715124	FLFUQZJNWFHJCT-UHFFFAOYSA-N	282.427	5.254	0	40	CKAB	
c1ccc([C@@H]2CCC[C@@H](c3ccccc3)S2)cc1	3900150	WGVHOPHBSLEVFP-IRXDYDNUSA-N	254.398	5.386	0	40	CKAB	
Cc1coc2cc3oc(=S)cc(-c4ccccc4)c3cc12	6669714	IAELAQPVSATDSV-UHFFFAOYSA-N	292.359	5.884	0	40	CKAB	
c1ccc(-c2cc(-c3ccccc3)c3c(n2)CCCC3)cc1	13509686	PVEVSBPEKCHUIE-UHFFFAOYSA-N	285.390	5.294	0	40	CKAB	
Clc1ccc(CSc2ccc3ccccc3c2)cn1	35122118	BALWBWZZBABBNO-UHFFFAOYSA-N	285.799	5.181	0	40	CKAB	
C1=C[C@H]2[C@@H](C=C1)c1ccc3ccccc3c1[C@H]2c1ccccc1	104133113	SRTVBNKEBZKVHE-URVUXULASA-N	294.397	5.811	0	40	CKAB	
CCCCN(CCCC)CCCCCCCCCCO	4403419	ZALSWEIVLRJOPI-UHFFFAOYSA-N	285.516	5.002	0	40	CKAB	
c1ccc(-c2nc(-c3cccs3)nc3ccccc23)cc1	12788489	MQKGXFRREVNVLC-UHFFFAOYSA-N	288.375	5.025	0	40	CKAB	
Cc1ccc2nc(-c3ccc(C)c(Cl)c3)sc2c1	45923529	ZSVJFJJZDOADDS-UHFFFAOYSA-N	273.788	5.234	0	40	CKAB	
c1cc2c(cc1C1CCCCC1)c1c3c(cncn32)CCC1	1052665	BOXJLGVSJRCGJI-UHFFFAOYSA-N	290.410	5.024	0	40	CKAB	
CCCCCC1CCC(C2CCC(CCC)CC2)CC1	59796872	KDVKBFMGDZIYON-UHFFFAOYSA-N	278.524	6.980	0	40	CKAB	
Cc1ccc([C@H](C)N[C@@H](C)c2cc3ccccc3[nH]2)cc1C	95986437	RXFWRKDZISHARF-HOTGVXAUSA-N	292.426	5.197	0	40	CKAB	
Cc1ccc(Sc2cc(C)c3ccccc3n2)cc1	1389619	DLMNPUITSPIUAV-UHFFFAOYSA-N	265.381	5.003	0	40	CKAB	
CC[C@H](c1ccc(O)cc1)[C@H](CC)c1cc(C)c(O)c(C)c1	2048256	LFDWPAGUFRPUIH-RTBURBONSA-N	298.426	5.402	0	40	CKAB	
Cc1ccc(C2=C3CCC[C@@H]3N=Nc3cc(C)ccc32)cc1	4666808	WTQCOAQCKURKQD-SFHVURJKSA-N	288.394	5.755	0	40	CKAB	
Cc1cc2nc(/C=C/c3ccsc3)sc2cc1C	6904048	ZWGZDCZLKATWFE-ONEGZZNKSA-N	271.410	5.145	0	40	CKAB	
c1ccc(-c2ccc(-c3ccnn3-c3ccccc3)cc2)cc1	20635935	FIDDPYUHCOBQDN-UHFFFAOYSA-N	296.373	5.206	0	40	CKAB	
CC(C)c1cc(C(C)C)c(C(=O)C(C)(C)C)c(C(C)C)c1	575242672	DGCOELMCPGXHJI-UHFFFAOYSA-N	288.475	6.286	0	40	CKAB	
c1ccc([C@H]2Cc3ccccc3[C@H]2c2ccccc2)cc1	1692696	VYSINWOCMRTCLM-NHCUHLMSSA-N	270.375	5.158	0	40	CKAB	
Clc1ccc(OC2c3ccccc3-c3ccccc32)cc1	3095004	NBRAZFTTYNXYGL-UHFFFAOYSA-N	292.765	5.489	0	40	CKAB	
O[C@@H](c1ccc(-c2ccccc2)cc1)c1ccccc1Cl	4072033	VJVGOAMDCWTDAP-IBGZPJMESA-N	294.781	5.089	0	40	CKAB	
c1ccc(-p2c3ccccc3c3ccccc32)cc1	95470391	DNPJAMMRVRYLOB-UHFFFAOYSA-N	260.276	5.969	0	40	CKAB	
Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)cc1	2526162	XLDBTRJKXLKYTC-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic,in-vitro
C(=C/c1nc2c(ccc3ccccc32)s1)\c1cccs1	5788785	SXCIITMLBAZUNU-CSKARUKUSA-N	293.416	5.681	0	40	CKAB	
CC1(C)CCC2=C1CC[C@@H]1[C@@H]2CC[C@@H]2CC(=O)CC[C@@]21C	13401319	UCNCYNKLWONRLX-XAMZUMDUSA-N	286.459	5.299	0	40	CKAB	
FC(F)(F)c1ccccc1Nc1nc2ccccc2s1	20303606	WFYGBCVCKDFBCD-UHFFFAOYSA-N	294.301	5.059	0	40	CKAB	
COc1ccc(N(c2ccccc2)c2ccc(C)cc2)cc1	34361703	KXPUYDGZOZPPLU-UHFFFAOYSA-N	289.378	5.473	0	40	CKAB	
Cc1cccc(-c2ccc(-c3cccc(C)c3)cc2)c1	71186756	ISCJSNCUQHCZAY-UHFFFAOYSA-N	258.364	5.637	0	40	CKAB	
C[C@H](CC(=O)c1ccc2ccccc2c1)CC(C)(C)C	165267750	AHWSAUSCDLJNSZ-CQSZACIVSA-N	268.400	5.485	0	40	CKAB	
Cc1sc(Nc2ccccc2F)nc1-c1ccccc1	105816	FHBFUQVBXBZFHG-UHFFFAOYSA-N	284.359	5.001	0	40	CKAB	
Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1	2007779	YZANRISAORXTHU-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	biogenic,in-vitro
CC(C)CC[C@H](CCN1Cc2ccccc2C1)c1ccco1	4089122	VUHAGIPPCJJCBL-QGZVFWFLSA-N	297.442	5.205	0	40	CKAB	biogenic
CCC[C@H](C)[C@@H]1C[C@H]([C@H](C)CCC)CC[C@@H]1OC(C)=O	4692394	BGHKYARLTOQIKZ-ILMPWQCYSA-N	282.468	5.207	0	40	CKAB	
CCCCCCC(=O)c1ccc2cc3c(cc2c1)CCCC3	4900974	NNIMYKIXYDYVES-UHFFFAOYSA-N	294.438	5.872	0	40	CKAB	
O=C(CCC1CCCCC1)Nc1cccc2ccccc12	6342536	SERXHIFCVSGUDS-UHFFFAOYSA-N	281.399	5.139	0	40	CKAB	
Cc1ccc2c(c1C)CC[C@@H]1[C@H]2CC[C@H]2CCCC[C@@]21C	68562569	AIBYDQVULQUSCX-RCOXNQKVSA-N	282.471	5.940	0	40	CKAB	
CC[C@H](C(=O)c1cccc2ccccc12)c1ccccc1	83770618	BDRUSYNFFMOYFY-KRWDZBQOSA-N	274.363	5.216	0	40	CKAB	
Cc1cccc2c1N[C@@H]1C(C)(C)C=C3C(C)(C)CC[C@H]2[C@@]31C	3999005	SGNZMMCMOYKCHQ-FPDPHYFHSA-N	295.470	5.665	0	40	CKAB	biogenic
Cc1cccc(NCc2cccc(OCCC(C)C)c2)c1C	19737969	IRBUPSCACVSWSB-UHFFFAOYSA-N	297.442	5.340	0	40	CKAB	
c1ccc2c(c1)CC[C@@H]2CC[C@H]1CCc2ccccc21	60316268	JYNCBOFXFFNMAL-QZTJIDSGSA-N	262.396	5.227	0	40	CKAB	
CCCOc1ccc(CNc2ccc(C)cc2)cc1Cl	106964896	PNNIGSZYSSGQEI-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
CC[C@]1(O)CC[C@@H]2[C@@H]3CC=C4CCCC[C@@H]4[C@H]3CC[C@@]21C	256463076	VGXLQFPZGUQVQW-SFUSBHMVSA-N	288.475	5.090	0	40	CKAB	
CCCCC/C(=C/c1ccccc1)C1OCC(C)(C)CO1	1675371	PZYMPXDDJHUQSD-LGMDPLHJSA-N	288.431	5.049	0	40	CKAB	
ClC(Cl)(Cl)C1c2ccccc2Nc2ccccc21	3199850	RROMOTOHTJAEJZ-UHFFFAOYSA-N	298.600	5.246	0	40	CKAB	
CCCC[C@@H](CC)CNC(=O)Nc1cccc2ccccc12	6204081	MISQAPUDJQCPOO-OAHLLOKOSA-N	298.430	5.178	0	40	CKAB	
CC[C@H](C(=O)c1ccc(CC(C)C)cc1)c1ccccc1	37357340	UCGDLTDKJHGHSS-IBGZPJMESA-N	280.411	5.262	0	40	CKAB	
CCc1ccc(-c2nc3c(C)cc(C)cc3s2)cc1	73635503	JVYANXAXHCJSLL-UHFFFAOYSA-N	267.397	5.143	0	40	CKAB	
Nc1ccc2ccccc2c1-c1ccc2ccccc2c1	228973417	DUILWVYHNORFID-UHFFFAOYSA-N	269.347	5.242	0	40	CKAB	
Cc1cccc(C)c1[C@H](C)[C@@H](C)c1c(C)cccc1C	2187139	FFAVWFCMRWYSIG-QZTJIDSGSA-N	266.428	5.827	0	40	CKAB	
C(=C/c1cccc(/C=C/c2ccccc2)c1)\c1ccccc1	2025922	BJZZCHRYTNIBCS-YXLFCKQPSA-N	282.386	6.027	0	40	CKAB	
C1=C2[C@@H]3CCCC[C@@H]3OC3(CCCCC3)[C@@H]2CCC1	4817610	IMFLUMXQDKOHDN-BBWFWOEESA-N	260.421	5.005	0	40	CKAB	biogenic
C[C@H](CC[C@@H](C(=O)O)[C@H](C)CC(C)(C)C)CC(C)(C)C	100960043	QBTIHZIVENIGSW-RBSFLKMASA-N	284.484	5.612	0	40	CKAB	in-vitro
CC1=C(/C=C\C(C)=C\C=C/C(C)=C\CO)C(C)(C)CCC1	12484934	FPIPGXGPPPQFEQ-JRFASXFTSA-N	286.459	5.510	0	40	CKAB	world
CC(C)CCOc1ccc(NCCCc2ccccc2)cc1	19738199	CMRBJMLKYUXITJ-UHFFFAOYSA-N	297.442	5.156	0	40	CKAB	
C[C@@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]32)C1	71404366	JIXJERAZNZMBBM-DVEALZNXSA-N	290.491	5.026	0	40	CKAB	
CC(C)=CCC/C(C)=C\CC/C(C)=C/CCC(=O)S	83259485	MRWIWHXMSXPOJL-RWIOWDNPSA-N	280.477	5.642	0	40	CKAB	
CCCCCCOc1ccc(C(F)(F)F)cc1Cl	95738592	FDTJEEREKJUWRC-UHFFFAOYSA-N	280.717	5.318	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cc(F)cc(C(F)(F)F)c1	575361348	YEINGTHPGMDVGY-SNVBAGLBSA-N	290.300	5.244	0	40	CKAB	
Oc1ccc2c(-c3ccccc3)c(-c3ccccc3)oc2c1	984714	KOTRUCBHHMETOA-UHFFFAOYSA-N	286.330	5.472	0	40	CKAB	
CC(=O)Nc1c(Cl)cc2c3c(cccc13)-c1ccccc1-2	1574368	LSNHESLTORWDNG-UHFFFAOYSA-N	293.753	5.099	0	40	CKAB	
CC(C)CC[C@H](CCN1CCCC1)c1ccc(Cl)cc1	6669381	QUYRHWTVTMXJSI-QGZVFWFLSA-N	293.882	5.346	0	40	CKAB	
Cc1cc(C)c(C)c(C(=O)C[C@H](C)CC(C)(C)C)c1C	37353654	ZBIYQXPJGCXHHI-LBPRGKRZSA-N	274.448	5.565	0	40	CKAB	
Clc1ccnc2c(Sc3ccccc3)cccc12	222683303	LPEABWBXDLQTPY-UHFFFAOYSA-N	271.772	5.039	0	40	CKAB	
CC[C@H](C(=O)c1ccccc1C(C)C)c1ccccc1	380324193	PAAOQBXJCLFAPA-INIZCTEOSA-N	266.384	5.187	0	40	CKAB	
CCCCC[C@H](C)n1c(=O)cc(C)n1[C@H](C)CCCCC	1710524	QNFGKCOMHSCZKO-CVEARBPZSA-N	294.483	5.241	0	40	CKAB	
CCc1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1	73639654	FZOAJVSMKTXLCC-UHFFFAOYSA-N	292.165	5.364	0	40	CKAB	
CC(=O)c1cc(-c2ccc3ccccc3c2)nc2ccccc12	1622210	PHMASXXAFMIKRW-UHFFFAOYSA-N	297.357	5.258	0	40	CKAB	
Cc1ccc([C@@H](C)CCC(=O)C=Cc2ccccc2)cc1	4266663	CEMDYGVWFNPYCB-KRWDZBQOSA-N	278.395	5.161	0	40	CKAB	biogenic
Nc1c(Cl)cc(/C=C2\C=Cc3ccccc32)cc1Cl	5048656	SZRDIKBVYMWOHQ-KPKJPENVSA-N	288.177	5.143	0	40	CKAB	
CCCCn1c(-c2ccccc2)nc2cc(Cl)ccc21	17155311	XEPOXRWTQKJJFJ-UHFFFAOYSA-N	284.790	5.157	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(C(F)(F)F)cc1	165326710	AKPYHGUGDWRJGI-UHFFFAOYSA-N	272.310	5.105	0	40	CKAB	
CC[C@H](C(=O)c1cc(Cl)cc(Cl)c1)c1ccccc1	575358173	MNPKURAJIREIEW-HNNXBMFYSA-N	293.193	5.370	0	40	CKAB	
C1CCC2(CC1)O[C@H]1CCCCC1=C1CCCC[C@@H]12	1323011	HFAFSBSMYZFCGB-IRXDYDNUSA-N	260.421	5.149	0	40	CKAB	
C[C@@H](c1ccccc1)n1c(-c2ccccc2)nc2ccccc21	5586992	LOULLCQYEFUABA-INIZCTEOSA-N	298.389	5.313	0	40	CKAB	
Cc1cc(N)ccc1Oc1ccc(Cl)c2ccccc12	14630582	HDCASPKBYIAQRL-UHFFFAOYSA-N	283.758	5.176	0	40	CKAB	
c1ccc(C(Oc2cccc3cc[nH]c23)c2ccccc2)cc1	19721754	RUSLOKVULVVFGQ-UHFFFAOYSA-N	299.373	5.336	0	40	CKAB	in-vitro
CCc1ccccc1C(=O)c1ccc(-c2ccccc2)cc1	95916902	KKMKHNBYZMSXMT-UHFFFAOYSA-N	286.374	5.147	0	40	CKAB	
Cc1ccc2c(c1)[C@@H]1CCC(C)(C)C3=CC(C)(C)[C@H](N2)[C@]31C	4601238	RHSCLTRBUNHRHG-XERREHJYSA-N	295.470	5.665	0	40	CKAB	
CC(C)c1ccc(CNc2cccc3ccccc23)cc1	6317701	BDXMTPDXKZEDKJ-UHFFFAOYSA-N	275.395	5.575	0	40	CKAB	
CC(=O)[C@H](C)Cc1cc2c(cc1C)C(C)(C)CCC2(C)C	8612948	GMAHFLPYKPDEGF-CYBMUJFWSA-N	286.459	5.112	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(F)cc1C(F)(F)F	382728992	SQHYTUYFSWQGMJ-UHFFFAOYSA-N	290.300	5.244	0	40	CKAB	
CCCOc1ccc(Cl)cc1CNc1ccccc1C	409120462	ZPYNUYBNRVEEAE-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
CC(C)c1ccc(CNc2cc(Cl)cc(Cl)c2)cc1	21812432	AUIOJOKMYVPBTN-UHFFFAOYSA-N	294.225	5.729	0	40	CKAB	
CCCCCC1CCC(C(=O)Oc2ccc(C)cc2)CC1	98071554	UZYHRHMPYOVQDD-UHFFFAOYSA-N	288.431	5.287	0	40	CKAB	
CC[C@H](C(=O)c1cccc(C)c1Cl)c1ccccc1	575361489	KDQLKWXYSRDKMJ-AWEZNQCLSA-N	272.775	5.025	0	40	CKAB	
Cc1ccc(CCC2=CCCc3c2ccc2ccccc32)cc1	1598874	WBPPLZZZWUXETC-UHFFFAOYSA-N	298.429	6.111	0	40	CKAB	
CO[C@](C)(c1ccccc1)c1ccc(-c2ccccc2)cc1	4533367	LYVIVARUYGEBNN-OAQYLSRUSA-N	288.390	5.264	0	40	CKAB	
CC(C)=CCC/C(C)=C/CN1CCCC[C@@H]1c1cccnc1	22022979	LTAMQJCRHPXNLE-VOMPUTFMSA-N	298.474	5.301	0	40	CKAB	
CC(C)CC1[C@](C)(c2ccccc2)C[C@@]1(C)c1ccccc1	1596201	QQSAMJORKJIDEW-VXKWHMMOSA-N	292.466	5.968	0	40	CKAB	
C1=C2C3=C(CCCC3)O[C@@H](c3ccccc3)[C@H]2CCC1	2255653	VAAOWVYBKWEBFT-HKUYNNGSSA-N	266.384	5.313	0	40	CKAB	
CC/C=C\C/C=C(/C)C/C=C\CCCCCC(=O)O	71404810	PEYGRAXATPSHBM-GYBPYTCGSA-N	264.409	5.270	0	40	CKAB	
CCCCOc1c(Cl)cc(Cl)cc1-c1ccccc1	1596166	RKXWYYQPQIDNJB-UHFFFAOYSA-N	295.209	5.839	0	40	CKAB	
CC(C)(C)c1ccc2c3c(cccc13)-c1ccccc1C2=O	4768921	MFOQJNXGPAPUCA-UHFFFAOYSA-N	286.374	5.349	0	40	CKAB	
Cc1ccc2nc([C@@H](C)Oc3ccccc3C(C)C)[nH]c2c1	21658875	KWHGRIMHULTZLG-CQSZACIVSA-N	294.398	5.135	0	40	CKAB	
CC(C)=CCC/C(C)=C/C[C@@H](O)/C=C(\C)CCC=C(C)C	66349265	WFTQJNHPQNDNQE-WAYIDIRISA-N	290.491	6.123	0	40	CKAB	
CC12[C@H]3CC(C[C@H]31)[C@@]2(C)CC[C@]1(C)C2C[C@@H]3[C@@H](C2)C31C	100646543	LZOMLKUFFPIQPT-CDEXBCCFSA-N	270.460	5.131	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1cc(F)cc(C(F)(F)F)c1	575361347	YEINGTHPGMDVGY-JTQLQIEISA-N	290.300	5.244	0	40	CKAB	
Cc1ccc(C)c(CSCc2cc(C)ccc2C)c1	8187508	AJJCBVRRBKCMBB-UHFFFAOYSA-N	270.441	5.354	0	40	CKAB	
C/C(=C/CO)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	33833296	BOTWFXYSPFMFNR-XKUXXELXSA-N	296.539	6.364	0	40	CKAB	
C1=C(CCc2ccccc2)c2ccc3ccccc3c2CC1	1598873	GUKVUVUZSCRMSW-UHFFFAOYSA-N	284.402	5.802	0	40	CKAB	
Clc1ccc(-c2c(Cl)cccc2Cl)c(Cl)c1	2566922	WVHNUGRFECMVLQ-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	
Clc1ccc(Nc2nc3ccccc3s2)cc1Cl	3885645	DWSXBYLHFRVNOS-UHFFFAOYSA-N	295.194	5.347	0	40	CKAB	
Cc1cccc(-c2nc3cc(-c4ccccc4)ccc3o2)c1	62559185	WVJIZTSLUSXVLJ-UHFFFAOYSA-N	285.346	5.470	0	40	CKAB	
CC[C@H](C(=O)c1c(C)ccc2ccccc12)c1ccccc1	317255487	DWUZZWOQVQCTPD-SFHVURJKSA-N	288.390	5.525	0	40	CKAB	
CCCCCCC(O)(CCCCCC)CCCCCC	4353102	SJLUQPPRIJVDJG-UHFFFAOYSA-N	284.528	6.629	0	40	CKAB	
CC(C)CC[C@@H](CCNC1CCC(C)CC1)c1ccco1	5203543	GLJNQSIDBZLUQA-ADKAHSJRSA-N	291.479	5.358	0	40	CKAB	
CCCC[Si](CCCC)(CCCC)CCCC	195763145	REWDXIKKFOQRID-UHFFFAOYSA-N	256.550	6.636	0	40	CKAB	
Cc1cc(C(=O)CCC2CCCC2)cc(C)c1Cl	575357871	YIXBMGFIRDZFCD-UHFFFAOYSA-N	264.796	5.110	0	40	CKAB	
c1ccc(C[C@@H]2C3=C(CCCC3)Oc3ccccc32)cc1	975679	KCVPEINVOZGJIS-SFHVURJKSA-N	276.379	5.233	0	40	CKAB	
COc1ccc2nc(C)cc(Sc3ccc(C)cc3)c2c1	1591904	LOBZUCYCVJYALV-UHFFFAOYSA-N	295.407	5.011	0	40	CKAB	
CC(c1ccc([C@H]2CC23CC3)o1)c1ccc([C@H]2CC23CC3)o1	5384815	XWFQMXAWNXJJKT-ZIAGYGMSSA-N	294.394	5.559	0	40	CKAB	biogenic
C[C@]12CC=CC[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12	257345957	NTDNQJMXFXTZLE-VUQDICHWSA-N	258.449	5.585	0	40	CKAB	
Cc1cc(C)c2c(n1)c(C)cc1[nH]c(-c3ccccc3)cc12	1423617	HNRYYNCQYFPFCF-UHFFFAOYSA-N	286.378	5.308	0	40	CKAB	
O=C(CCC1CCCC1)c1cc(Cl)ccc1Cl	37378087	PNFMRQFTWOVFBL-UHFFFAOYSA-N	271.187	5.147	0	40	CKAB	
ClC12C[C@@H]3C[C@@H](C1)CC(SCc1ccccc1)(C3)C2	100017733	WHUUIKPSFCIYSK-JUVOFCAFSA-N	292.875	5.250	0	40	CKAB	
CCCCC[C@H]1OC[C@@]2(CC)C(C)=C[C@@H](C)[C@H]1[C@H]2C	102988258	KCIURIHXMOEWIK-XABWRGDLSA-N	264.453	5.210	0	40	CKAB	
c1ccc2c(c1)N[C@@]13CCCC[C@@H]1CC1=C(CCCC1)N23	493713	YRSHIRVWJRIOOW-DNVCBOLYSA-N	280.415	5.037	0	40	CKAB	
CC(=O)c1cc(-c2ccc(C)cc2)nc2c(C)cc(C)cc12	1726878	PHBKLAZFMXQSTI-UHFFFAOYSA-N	289.378	5.030	0	40	CKAB	
Cc1ccc(C)c(-c2csc(-c3ccccc3)n2)c1	3331472	ZCIMZYQKUDYQGS-UHFFFAOYSA-N	265.381	5.094	0	40	CKAB	
Cc1nc(/C=C/c2ccccc2)cc(/C=C/c2ccccc2)n1	5002759	KUOYAQILNGLIRE-QUMQEAAQSA-N	298.389	5.126	0	40	CKAB	
Cc1cccc(NCc2ccc(Cl)cc2Cl)c1C	22153134	BDYXDTVRMYHHQO-UHFFFAOYSA-N	280.198	5.222	0	40	CKAB	
Cc1ccc(C(=O)c2cccc3ccccc23)cc1Cl	83770615	XTOLKQNQVNXFKI-UHFFFAOYSA-N	280.754	5.033	0	40	CKAB	
Cc1ccc2c(c1)Nc1c(ccc3ccccc13)S2	1671869	UJNVUBBFCMOTTA-UHFFFAOYSA-N	263.365	5.356	0	40	CKAB	
CCOc1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1	8321206	JATILJYNBWJNEU-BJMVGYQFSA-N	299.757	5.050	0	40	CKAB	
c1ccc(-c2cc(-c3ncc[nH]3)c(-c3ccccc3)o2)cc1	12576369	GXNIJOICDDRMGJ-UHFFFAOYSA-N	286.334	5.004	0	40	CKAB	
Cc1cccc2sc(-c3ccc4ccccc4c3)nc12	45946813	PKBDLWDAMOPSDZ-UHFFFAOYSA-N	275.376	5.425	0	40	CKAB	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@@H](C)CCC[C@@]21C	86047421	DAYLDISWSXEJLN-POZUXBRTSA-N	256.433	5.450	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(Br)c(C)c1	575362105	CGARPPLDERWOIE-UHFFFAOYSA-N	297.236	5.157	0	40	CKAB	
CC(C)c1ccc(NC(=O)c2ccc3ccccc3c2)cc1	3093860	QATMNOYQYKKKTM-UHFFFAOYSA-N	289.378	5.216	0	40	CKAB	
Clc1ccc(CSc2cc3ccccc3[nH]2)cc1	5777092	UHZNYECCUMJHLY-UHFFFAOYSA-N	273.788	5.114	0	40	CKAB	
CCCC/C=C/C=C/C=C/CCCCCCCC(=O)O	12153304	CUXYLFPMQMFGPL-SUTYWZMXSA-N	278.436	5.661	0	40	CKAB	in-vitro
C[C@H](O)c1cc(Cl)ccc1Sc1ccccc1Cl	346832	GKJYEUCFUVBYJO-VIFPVBQESA-N	299.222	5.198	0	40	CKAB	
CC/C(=C(\C[C@@H](C)N(C)C)c1ccccc1)c1ccccc1	2022239	INEAPTBUYJMJOM-QBEKEKFNSA-N	293.454	5.348	0	40	CKAB	
Cc1cc(C)c(/C=C/c2ccc3ccccc3n2)c(C)c1	6831287	KVPBUHSPCRBYOW-ZHACJKMWSA-N	273.379	5.330	0	40	CKAB	
CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)O	14984556	CNIDZCYLBMSLGW-PDBXOOCHSA-N	292.463	6.051	0	40	CKAB	
CCC[C@H](C)C(=O)c1ccc(OCc2ccccc2)cc1C	394798698	ROWZJASEABMXGH-HNNXBMFYSA-N	296.410	5.193	0	40	CKAB	
C[C@@H](CC(=O)c1cccc(C(C)(C)C)c1)CC(C)(C)C	575357868	YEMAGLZAJWKJAY-AWEZNQCLSA-N	274.448	5.629	0	40	CKAB	
Cc1oc(C)c(-c2ccccc2)c(=S)c1-c1ccccc1	1597691	RJPSKYMOAGEJKT-UHFFFAOYSA-N	292.403	5.960	0	40	CKAB	
CC(C)c1cccc2sc(NCc3ccccc3)nc12	2617007	OBKLIQZUJWYAFR-UHFFFAOYSA-N	282.412	5.032	0	40	CKAB	
CCCCCCNc1ncc(-c2c[nH]c3ccccc23)s1	3315167	WVSWZUFHOOHCPF-UHFFFAOYSA-N	299.443	5.284	0	40	CKAB	
c1ccc2cc(-c3ccc4ccccc4n3)ccc2c1	4050314	LPNLFJKYHYLXPE-UHFFFAOYSA-N	255.320	5.055	0	40	CKAB	
Cc1ccc(C)c(CSc2ccc(Cl)cc2)c1	16285062	UZSPEXYODHTWAZ-UHFFFAOYSA-N	262.805	5.249	0	40	CKAB	
Cc1ccc(Nc2cc(C)c3cc(C)cc(C)c3n2)cc1	41127810	GJBXRVWADVKNSN-UHFFFAOYSA-N	276.383	5.212	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(Cl)cc1Cl	104014011	HXDHIRNASHIHFL-SNVBAGLBSA-N	273.203	5.393	0	40	CKAB	
O=C(CCC1CCCC1)c1cccc(Cl)c1Cl	165290734	VPCHPQCHJFXKJW-UHFFFAOYSA-N	271.187	5.147	0	40	CKAB	
Cc1ccc(-c2nc3cccc4cccc([nH]2)c43)c(Cl)c1	226249458	IDMPXQYXIFVYEZ-UHFFFAOYSA-N	292.769	5.345	0	40	CKAB	
CCCCC1CCC(C(=O)Nc2cc(C)cc(C)c2)CC1	1904583	UBWMLPYCHCQFHM-UHFFFAOYSA-N	287.447	5.239	0	40	CKAB	
CC[C@H](C)c1ccccc1NC(=O)[C@H](CC)c1ccccc1	4666316	AJAARHRLTAWTRL-DOTOQJQBSA-N	295.426	5.332	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1ccc(C)c(Cl)c1	231997289	FZQKWJLSCHPHRK-LBPRGKRZSA-N	252.785	5.048	0	40	CKAB	
Cc1c(Cl)cccc1NC(=O)c1ccc2ccccc2c1	6215858	XEFFUNJTFPEZBJ-UHFFFAOYSA-N	295.769	5.054	0	40	CKAB	
CC[C@@H](C(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1	37377453	MHMVRXNPYACVDF-CYBMUJFWSA-N	293.193	5.370	0	40	CKAB	
C[C@H]1CC[C@H](c2ccc(-c3ccc(F)cc3)cc2)CC1	245204918	JGCPRBOTJBFMES-SHTZXODSSA-N	268.375	5.786	0	40	CKAB	
Cc1cc(C)c2nc(Nc3ccc(C)c(C)c3)cc(C)c2c1	41127814	AEFCWZRUZFBCIG-UHFFFAOYSA-N	290.410	5.521	0	40	CKAB	
CCSc1ccc(C(=O)c2ccc(C(C)(C)C)cc2)cc1	43210165	IPOVSHKYDYEMHH-UHFFFAOYSA-N	298.451	5.327	0	40	CKAB	
CC[n+]1c(/C=C2/C=C(C)[C@H](C)[C@@H](C)C2)sc2ccccc21	4182251	NZHKTGOPQBLMSY-HTVWXKGZSA-N	298.475	5.214	0	40	CKAB	
Cc1ccc2nc(-c3cc(Cl)ccc3Cl)oc2c1C	73639944	QCVBOFHPXSMEHE-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
CC(=O)c1cc2c(cc1C(C)C)C(C)(C)[C@@H](C)CC2(C)C	1758722	CLNTYEUNAWFRLS-ZDUSSCGKSA-N	286.459	5.608	0	40	CKAB	
Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1	2007782	RIBGNAJQTOXRDK-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	biogenic,in-vitro
CCOc1ccc(CNc2ccc(Cl)cc2Cl)cc1	22148134	MOULEYFTCXWCJF-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
C[C@@H]1C[P@](=O)(Cc2ccccc2)C(c2ccccc2)=C1O	31738638	ZXKJVRMJPIZDPP-SZNDQCEHSA-N	298.322	5.126	0	40	CKAB	
Cc1ccc2nc(-c3ccc(Cl)cc3Cl)oc2c1C	73639960	LPZVRXWVLYKGLG-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
CCC/C(C)=C(\c1ccccc1)c1ccc(OC)cc1	17014927	HOPXMPOVGZBSNY-XDJHFCHBSA-N	266.384	5.317	0	40	CKAB	
CCNc1cccc(-c2nc3cc(C(C)C)ccc3o2)c1	226284418	MKSGQFSRRBCMGU-UHFFFAOYSA-N	280.371	5.050	0	40	CKAB	
CCCOc1ccc(Cl)cc1CNc1cccc(C)c1	409114963	FVKTTXVJYHJGAE-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
Cc1cccc(Cl)c1C(=O)C[C@H](C)CC(C)(C)C	575361659	COINCOMMKKOEES-NSHDSACASA-N	266.812	5.294	0	40	CKAB	
CC[C@@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(F)cc1	1665028	IPXYROUXWHVCDA-ROUUACIJSA-N	272.363	5.219	0	40	CKAB	biogenic
Cc1cc(Nc2cccc3ccccc23)c2ccccc2n1	5477961	QNMRGCFHPGTJBO-UHFFFAOYSA-N	284.362	5.440	0	40	CKAB	
CCCCCCNCc1ccc(-c2ccccc2)cc1	7261044	HZDOBRKEUTVBGQ-UHFFFAOYSA-N	267.416	5.024	0	40	CKAB	
C/C(Cl)=C/Cc1c(C)nc2ccc(C)cc2c1Cl	13602373	UMMLFPOCFCWGML-YHYXMXQVSA-N	280.198	5.190	0	40	CKAB	
CCc1cccc(C)c1NCc1ccc(Cl)cc1Cl	19738063	WVUINONLSGVFEA-UHFFFAOYSA-N	294.225	5.476	0	40	CKAB	
CCc1ccc(-c2nc3cc(-c4ccccc4)ccc3o2)cc1	73639669	AVZWOIRFQKUJDH-UHFFFAOYSA-N	299.373	5.724	0	40	CKAB	
Cc1ccccc1NCc1ccc(-c2ccc(Cl)cc2)o1	226240045	QLJIJBFSRKPTBY-UHFFFAOYSA-N	297.785	5.521	0	40	CKAB	
CCN(CC)c1cc(C(C)(C)C)cc(C(C)(C)C)c1	1761863	HERJOAJMXZQYDO-UHFFFAOYSA-N	261.453	5.128	0	40	CKAB	
CC(C)/C=C1/CCCc2c1nc(C(C)C)c1c2CCCC1	8643422	KOHIQIGZLWVOFN-QINSGFPZSA-N	283.459	5.460	0	40	CKAB	
Clc1ccc(Cl)c(-c2nc3cc(Cl)ccc3o2)c1	73639932	KNARUSBGVBXNIH-UHFFFAOYSA-N	298.556	5.455	0	40	CKAB	
CCCCC[C@H]1CC[C@H](c2ccc(CCC)cc2)CC1	100003404	RXBBPIPXHBOXOU-PUZFROQSSA-N	272.476	6.493	0	40	CKAB	
c1cc[c-](P(C2CCCCC2)C2CCCCC2)c1	135950198	HXYUSAXEXZILRT-UHFFFAOYSA-N	261.369	5.178	0	40	CKAB	
CCNc1ccc2nc(-c3ccc(C(C)(C)C)cc3)oc2c1	226284147	CALDMZZTMDAOAH-UHFFFAOYSA-N	294.398	5.224	0	40	CKAB	
Clc1ccccc1/C=C\c1nc2ccccc2s1	5119135	HTEKLEOBQXASPX-KTKRTIGZSA-N	271.772	5.120	0	40	CKAB	
Fc1cc(Cl)cc(SCc2cc(F)ccc2F)c1	95733376	WMEWAMVQAUNJLX-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CC1(c2ccc3ccccc3c2)OCC2(CCCCC2)CO1	1722315	SKILAWNZOSHKOC-UHFFFAOYSA-N	296.410	5.010	0	40	CKAB	
Clc1cc(Cl)cc(-c2ccc(Cl)cc2Cl)c1	2566930	KTTXLLZIBIDUCR-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
C[C@@H](CC(=O)Nc1ccccc1C(C)(C)C)c1ccccc1	5443222	MDYLXPDJSIZEGE-HNNXBMFYSA-N	295.426	5.116	0	40	CKAB	
c1ccc(Cc2nc3cc(-c4ccccc4)ccc3o2)cc1	39215918	QIUNUQISJIILOJ-UHFFFAOYSA-N	285.346	5.086	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cccc(C(C)(C)C)c1	575357466	DSHVLTXUUKDGMY-CQSZACIVSA-N	260.421	5.383	0	40	CKAB	
Clc1cc(Cl)cc(Oc2nc3ccccc3s2)c1	480206	VHYXCFHKKSJUHB-UHFFFAOYSA-N	296.178	5.395	0	40	CKAB	
CC(C)=CCC/C(C)=C/CC[C@]1(C)CCc2ccccc2O1	2087154	QOIMZRFCPRQQNC-LAINMTBBSA-N	298.470	6.243	0	40	CKAB	biogenic
Cc1cc(Oc2ccc(Cl)c3ccccc23)ccc1N	14630892	BJDSFSKPQWXTSX-UHFFFAOYSA-N	283.758	5.176	0	40	CKAB	
CC[C@@H](C(=O)c1ccc(OC(C)(C)C)cc1)c1ccccc1	575357355	ANVDQVHRCUTDCA-GOSISDBHSA-N	296.410	5.240	0	40	CKAB	
CCO[C@@H]1Cc2cc(Cl)ccc2Sc2ccccc21	346236	KEJFVNRAXBWVRH-CQSZACIVSA-N	290.815	5.125	0	40	CKAB	
Cc1ccc(/C=C/c2nc3cc(C)c(C)cc3s2)c(C)c1	4947857	OVDXIVLMZPDRAO-BQYQJAHWSA-N	293.435	5.700	0	40	CKAB	
CC(C)(C)c1ccc(Oc2c(N)cccc2Cl)cc1	14629282	KLFGPVJNOOECEV-UHFFFAOYSA-N	275.779	5.012	0	40	CKAB	
CCC(CC)(c1ccccc1)C(CC)(CC)c1ccccc1	98179760	PYJRTMLRHSXSLS-UHFFFAOYSA-N	294.482	6.502	0	40	CKAB	
C(=C1\CCc2ccccc21)\c1ccc2ccccc2c1	2077522	DDKAOXNRZLFAGQ-XMHGGMMESA-N	256.348	5.327	0	40	CKAB	
CCCCCOc1ccc(CNc2c(C)cccc2C)cc1	19738037	JPYLZQRMYOXDSX-UHFFFAOYSA-N	297.442	5.485	0	40	CKAB	
CCCCOC(CCCC)(OCCCC)OCCCC	33605131	YUIXLOBIXABLRJ-UHFFFAOYSA-N	288.472	5.281	0	40	CKAB	
CC(C)=CCC/C(C)=C/C[C@H](O)/C=C(\C)CCC=C(C)C	66349262	WFTQJNHPQNDNQE-PRFTWSQHSA-N	290.491	6.123	0	40	CKAB	
Cc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)c(C)c1	95916817	NVKPSEDUYSPMMM-UHFFFAOYSA-N	286.374	5.201	0	40	CKAB	
Cc1cc(-c2ccccc2)[s+]c(-c2ccccc2)c1	5276967	BBIFSSHXMKXRCB-UHFFFAOYSA-N	263.385	5.672	0	40	CKAB	
CCCOc1ccccc1CNc1cccc(Cl)c1C	32145951	KFVLLBDVPLPPTK-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
CCN(C(=S)Nc1cccc(C(C)C)c1)c1ccccc1	72332221	OGBFRGPKYROCGI-UHFFFAOYSA-N	298.455	5.033	0	40	CKAB	
c1ccc2c(Sc3cccc4ccccc34)cccc2c1	2144092	QLAWAFBTLLCIIM-UHFFFAOYSA-N	286.399	6.144	0	40	CKAB	
C1=C(c2ccccc2)Oc2ccccc2[C@H]1c1ccccc1	3125073	PZZKQIVCCJKOFC-LJQANCHMSA-N	284.358	5.252	0	40	CKAB	
O=C(O[C@@H]1CCC/C=C\CCCC1)c1ccc(Cl)cc1	4990597	LYSUNADPOLHCLA-STOZHHMFSA-N	292.806	5.166	0	40	CKAB	
Fc1cc(CSc2cccc(Cl)c2)ccc1Cl	95733532	UKORTUSSQVIGQI-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
Clc1ccccc1-c1cc2c(ccc3ccccc32)o1	365908	BJJMZLJZPZRFNJ-UHFFFAOYSA-N	278.738	5.906	0	40	CKAB	
Clc1cc(/C=C\c2ccccc2)c(Br)s1	4472603	XDIPLHAXBRLVLN-SREVYHEPSA-N	299.620	5.334	0	40	CKAB	
O=C1CCCCCCCCCCC(=O)c2ccc1s2	35325343	ODBUSOJDFGSMTM-UHFFFAOYSA-N	278.417	5.028	0	40	CKAB	
Cc1cc(C)c2nc(Nc3ccccc3F)cc(C)c2c1	41127856	FOFSQBYOGNMSFW-UHFFFAOYSA-N	280.346	5.043	0	40	CKAB	
Fc1cccc(CSc2ccc3ccccc3c2)c1	71234023	RPESJTAVTMADPQ-UHFFFAOYSA-N	268.356	5.271	0	40	CKAB	
Cc1ccc2oc(-c3c(Cl)cccc3Cl)nc2c1	216868619	UFRJPTMZGZONAP-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
Clc1cc(Br)c2oc3ccccc3c2c1	1857794674	GTKMDPKQBVDGOY-UHFFFAOYSA-N	281.536	5.002	0	40	CKAB	
CCCCCCn1c(-c2ccccc2)nc2ccccc21	2695507	OHQUBPBTEYKLKA-UHFFFAOYSA-N	278.399	5.284	0	40	CKAB	
COc1ccccc1O/C=C/c1ccc(Cl)cc1Cl	1714474	ODNCMUGEJGOHGG-CMDGGOBGSA-N	295.165	5.052	0	40	CKAB	
COc1ccc(Cl)c(/C=C\c2ccc(Cl)cc2)c1	8622350	JBLOQJAOMDFEKW-DJWKRKHSSA-N	279.166	5.172	0	40	CKAB	
Cc1cc(N)ccc1Oc1ccccc1-c1ccccc1	14630504	BMEWDYIQYPGKHP-UHFFFAOYSA-N	275.351	5.037	0	40	CKAB	
Cc1ccc2nc(-c3cccc4ccccc34)sc2c1	45923510	UFLGVWBPISYQIA-UHFFFAOYSA-N	275.376	5.425	0	40	CKAB	
C1=CC(P(C2CCCCC2)C2CCCCC2)=CC1	98074339	FUFFTEXWGRBPKR-UHFFFAOYSA-N	262.377	5.978	0	40	CKAB	
C[C@H](CC(=O)c1c(Cl)cccc1Cl)CC(C)(C)C	575360927	SPSNLTAJGVTMIK-SNVBAGLBSA-N	287.230	5.639	0	40	CKAB	
CC1=Cc2c(cccc2-c2ccccc2-c2ccccc2)C1	1570009245	YBAAEQCAEJWPBJ-UHFFFAOYSA-N	282.386	5.980	0	40	CKAB	
O=C(Nc1cccc2ccccc12)OC1CCCCCCC1	16545012	IPIFXONRQNHTMR-UHFFFAOYSA-N	297.398	5.501	0	40	CKAB	
Clc1ccc(-c2cc3c(ccc4ccccc43)o2)cc1	365909	CEZMVYNKYVLLHM-UHFFFAOYSA-N	278.738	5.906	0	40	CKAB	
Fc1ccc(CSc2ccc(Cl)c(F)c2)c(F)c1	95733416	ATLDLFVVAABLAN-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
Fc1cc(F)cc(SCc2cccc(Cl)c2F)c1	95733619	PNEYLRJEMPXEAU-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CC(C)Oc1cccc(C(=O)C[C@H](C)CC(C)(C)C)c1	229269619	ZXRYNCHFAXKNSJ-AWEZNQCLSA-N	276.420	5.119	0	40	CKAB	
C[C@@H](NC1c2ccccc2-c2ccccc21)c1ccccc1	5937045	GCHPYYMTNJIRBC-OAHLLOKOSA-N	285.390	5.107	0	40	CKAB	
Cc1cccc2nc(-c3ccc(C(C)(C)C)cc3)oc12	73639593	ZWDXYLLCOCOISJ-UHFFFAOYSA-N	265.356	5.101	0	40	CKAB	
C[C@H]1[C@@H](B[C@@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C	242543481	KBGJOMVTAXYPAG-LNTKLQAVSA-N	286.312	5.404	0	40	CKAB	
Clc1cccc(-c2ccc(Cl)c(Cl)c2Cl)c1	2526160	ZKGSEEWIVLAUNH-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
Cc1ccc(-c2nc3c(Cl)cccc3s2)cc1C	45920867	IUIOCWYSUOMMKD-UHFFFAOYSA-N	273.788	5.234	0	40	CKAB	
Clc1ccc(CSc2ccc3ccccc3c2)cc1	71234002	VDGRJVCCCQRRJO-UHFFFAOYSA-N	284.811	5.786	0	40	CKAB	
Cc1c(C)c(C)c2c(c1C)[C@H]1C=C[C@@H]2C12CCCC2	71782705	AOAMPTWZZPMAGW-IYBDPMFKSA-N	252.401	5.231	0	40	CKAB	
C[C@H]1CC2(CCCCC2)Nc2c1ccc1ccccc21	972976	BEOQWCWHYQJLGO-AWEZNQCLSA-N	265.400	5.462	0	40	CKAB	
CCC[C@@H](c1cccc(O)c1)[C@@H](CCC)c1cccc(O)c1	5572806	OKFPCSHCYFRDHK-PMACEKPBSA-N	298.426	5.565	0	40	CKAB	
CC(C)c1ccc(Oc2ccc(N)cc2C(F)(F)F)cc1	14630254	FSXRQNYMNIGCIM-UHFFFAOYSA-N	295.304	5.203	0	40	CKAB	
Cc1cccc(-c2nc3cccc(Cc4ccccc4)c3o2)c1	57352795	BTTNROWBVSPNJF-UHFFFAOYSA-N	299.373	5.394	0	40	CKAB	
Cc1ccc2nc(-c3ccc(-c4ccccc4)cc3)oc2c1C	73638590	PYUAWIJJDBFDRR-UHFFFAOYSA-N	299.373	5.779	0	40	CKAB	
Cc1cc(C)c2nc(-c3c(Cl)cccc3Cl)[nH]c2c1	122362572	YELJWZZCMDBKCT-UHFFFAOYSA-N	291.181	5.154	0	40	CKAB	
CCOc1ccc(CNc2cc(Cl)cc(Cl)c2)cc1	485068	KAMPXDPNYWFRLK-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
Clc1ccc(-c2cc3cc(Cl)ccc3o2)cc1	32266822	YKERDEPLKGGNOW-UHFFFAOYSA-N	263.123	5.407	0	40	CKAB	
CC(C)(C)c1ccc(C(=O)c2cc(F)cc(Cl)c2)cc1	43210058	RHVFVRDUSXPJPL-UHFFFAOYSA-N	290.765	5.008	0	40	CKAB	
CC[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C	263592834	AOXRBFRFYPMWLR-SFUSBHMVSA-N	288.475	5.090	0	40	CKAB	
Cc1ccc2c(c1)Sc1ccc3ccccc3c1N2	1671870	YDXJUSPQEMNEEY-UHFFFAOYSA-N	263.365	5.356	0	40	CKAB	
CC(C)CCN1c2ccccc2Sc2ccccc21	3847086	IGZGUKHCPYREMR-UHFFFAOYSA-N	269.413	5.335	0	40	CKAB	biogenic
CC(C)c1ccc(-c2nc3ccc(F)cc3s2)cc1	45919983	NEYRUUWGYCUIAE-UHFFFAOYSA-N	271.360	5.226	0	40	CKAB	
Clc1csc2cc(Br)c3ccccc3c12	85390819	XCZLLZCXJOYFQX-UHFFFAOYSA-N	297.604	5.470	0	40	CKAB	
Cc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1C	95916840	XYDROIRZBKBPAC-UHFFFAOYSA-N	286.374	5.201	0	40	CKAB	
CC1=CC(C)(C)Nc2cc(Nc3ccccc3)ccc21	228979600	PWHPLIKGZUQUJL-UHFFFAOYSA-N	264.372	5.038	0	40	CKAB	
Cc1cc(C(=O)C[C@@H](C)CC(C)(C)C)ccc1Cl	575357904	FXKZRWIOMIQDJK-LLVKDONJSA-N	266.812	5.294	0	40	CKAB	
CC1CCC2(CC1)NC1=C(C[C@H](C)CC1)C1=C2C[C@@H](C)CC1	73369208	UJUOMEWFAWLGNM-WZHMAMEKSA-N	299.502	5.729	0	40	CKAB	
CCCCN1c2cc(Cl)c(C=O)cc2[C@H](C)CC1(C)C	260714038	ABFZHSXQUBTPNT-GFCCVEGCSA-N	293.838	5.045	0	40	CKAB	
CCCC[C@H](CC)C(=O)n1c2c(c3ccccc31)CCCC2	2727632	WTACBEFUZCONON-HNNXBMFYSA-N	297.442	5.377	0	40	CKAB	
CC[C@@H](C)c1ccccc1NC(=O)CCC1CCCCC1	5984571	MFZHUBLGJRWLMB-OAHLLOKOSA-N	287.447	5.499	0	40	CKAB	
CCCC[C@@H](CC)CC[C@@H](C)OC(=O)C(CC)CC	1570938	VEGMYPBDNNIYGI-HUUCEWRRSA-N	270.457	5.351	0	40	CKAB	
C[C@H](CCCC[C@@H](C)CC(C)(C)C)CC(C)(C)C	1675754	NJOPDRPUVCALJM-HZPDHXFCSA-N	254.502	6.691	0	40	CKAB	
Clc1ccccc1/C=C/c1ccc2ccccc2n1	4824291	XJNACXPBUBLQAH-PKNBQFBNSA-N	265.743	5.059	0	40	CKAB	
O=Nc1cc(-c2nccc3ccccc23)[nH]c1-c1ccccc1	4824812	BDXUZIQIBQWJJH-UHFFFAOYSA-N	299.333	5.295	0	40	CKAB	
C[C@@H](CC(C)(C)C)[C@H](CO)CC[C@@H](C)CC(C)(C)C	4897226	XVTOMLAMPUXGPS-PMPSAXMXSA-N	270.501	5.520	0	40	CKAB	in-vitro
Cc1cc(-c2csc(-c3ccsc3)n2)c(C)s1	8102859	FFZLCFAKZBJPTR-UHFFFAOYSA-N	277.439	5.217	0	40	CKAB	
CCCCCC[C@H](C)CCCCCCCCC(=O)O	14591994	ITFOCFQAVPXNEV-INIZCTEOSA-N	270.457	5.798	0	40	CKAB	
CCC[C@H](C)C(=O)c1ccc(Oc2ccccc2)cc1	37354499	ZSNPAUUUAUYXGD-AWEZNQCLSA-N	268.356	5.098	0	40	CKAB	
c1ccc2c(c1)CCC[C@@H]2C12CC3CC(CC(C3)C1)C2	51134300	HLAIOSOAGJMDAW-BTCBHJBXSA-N	266.428	5.323	0	40	CKAB	
C[C@H]1CC[C@@H](c2ccc(-c3ccccc3)cc2)CC1	100126292	ZDBSZEIYGNYRCE-JCNLHEQBSA-N	250.385	5.647	0	40	CKAB	
C1CCC2(CC1)O[C@@H]1CCCCC1=C1CCCC[C@@H]12	1323010	HFAFSBSMYZFCGB-DLBZAZTESA-N	260.421	5.149	0	40	CKAB	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(N)=O)C(C)(C)CCC1	15657765	NUXWXMZVAHSICO-YCNIQYBTSA-N	299.458	5.003	0	40	CKAB	in-vitro
c1csc(N2c3ccccc3Sc3ccccc32)c1	16524899	NGWKFIFOQLLROZ-UHFFFAOYSA-N	281.405	5.683	0	40	CKAB	
Cc1cc(C)c2oc(-c3ccc(C(C)(C)C)cc3)nc2c1	73639615	WJJXGAYHLXUHHV-UHFFFAOYSA-N	279.383	5.409	0	40	CKAB	
Cc1cc(F)ccc1C(=O)c1ccc(-c2ccccc2)cc1	95917008	SVDIAZTYRXMTDE-UHFFFAOYSA-N	290.337	5.032	0	40	CKAB	
Cc1ccc2c(c1)[C@H](c1ccccc1)[C@H](c1ccccc1)N2	3852510	ZXBKACYTQXFSBP-SFTDATJTSA-N	285.390	5.294	0	40	CKAB	biogenic
Cc1ccc(C)c(C(=O)c2ccc(-c3ccccc3)cc2)c1	95916829	LRZLHVVAURNBHL-UHFFFAOYSA-N	286.374	5.201	0	40	CKAB	
CC(C)[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3[C@@](C)(CO)CCC[C@]32C)C1	263584108	KBAYQFWFCOOCIC-PJBUMPDVSA-N	292.507	5.274	0	40	CKAB	
Cc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1Cl	231997061	YAKUXJKOZVKWRA-NSHDSACASA-N	266.812	5.294	0	40	CKAB	
Cc1c(C(C)c2[nH]c3ccccc3c2C)[nH]c2ccccc12	1691946	IORPWZKQBBNEJH-UHFFFAOYSA-N	288.394	5.418	0	40	CKAB	
Clc1cc(Cl)cc(-c2ccccc2Cl)c1	2007997	GXVMAQACUOSFJF-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	
CCCCOc1ccc(NC(=O)C(C)(C)C)c2ccccc12	225785859	PBOHCTAXNQIFDD-UHFFFAOYSA-N	299.414	5.003	0	40	CKAB	
CC(C)c1c(O)ccc2c1CC[C@@H]1C(C)(C)CCC[C@]21C	1872133	ZRVDANDJSTYELM-YLJYHZDGSA-N	286.459	5.546	0	40	CKAB	biogenic,in-vitro
CC(C)=CCC[C@@H](C)CCOC(=O)/C=C/c1ccccc1	2563374	KMXKQELDKDGFRN-GZKZCVOOSA-N	286.415	5.016	0	40	CKAB	endogenous,in-man
C[C@H](CCN(CC[C@H](C)CC(C)(C)C)N=O)CC(C)(C)C	65748217	JAXCREYHJGJFGI-IYBDPMFKSA-N	298.515	5.895	0	40	CKAB	in-vitro
Cc1cc(C(C)(C)C)cc(C)c1SCCc1cccnc1	503743	KFFAOUNKWDWCCR-UHFFFAOYSA-N	299.483	5.331	0	40	CKAB	
Cc1ccc(NC(=O)Nc2cc(C(C)C)ccc2C)cc1	1677893	ORYCQTWGDIMSPO-UHFFFAOYSA-N	282.387	5.071	0	40	CKAB	
O=C(O)[C@@H](c1ccc(-c2ccccc2)cc1)C1CCCCC1	1734031	VXLJAYJMIPRPOR-LJQANCHMSA-N	294.394	5.102	0	40	CKAB	
Cc1ccc2c(c1C)CC[C@H]1[C@@H]2CC[C@H]2CCCC[C@]12C	68562567	AIBYDQVULQUSCX-DBOLQNLKSA-N	282.471	5.940	0	40	CKAB	
Fc1ccc(SCc2c(F)cccc2Cl)cc1F	95733572	YVWMXKSPMDYKGW-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CCCCC/C=C\CCCCCCCCCCC(=O)O	5972970	OXEDXHIBHVMDST-SREVYHEPSA-N	282.468	6.109	0	40	CKAB	
Cc1ccc(-c2cc(-c3ccccc3)c3ccccc3n2)cc1	7847153	BIRVZXLVYGZOGH-UHFFFAOYSA-N	295.385	5.877	0	40	CKAB	
Clc1ccc(/C=C/c2nc3ccccc3o2)cc1Cl	7735201	OLBPUYIFHPYINQ-SOFGYWHQSA-N	290.149	5.305	0	40	CKAB	
Cc1ccc(-c2nc(Nc3cccc(C)c3)sc2C)cc1	178658	JHRLOOTUMILBJP-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
Cc1ccccc1-c1nnc(-c2ccc(C(C)(C)C)cc2)o1	359812	UFXZPXDWAHTCLP-UHFFFAOYSA-N	292.382	5.010	0	40	CKAB	
c1ccc(SCCCCSc2ccccc2)cc1	1640987	PRYWJRJCDPRFBO-UHFFFAOYSA-N	274.454	5.351	0	40	CKAB	
Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1	4072986	GHJMGJJTRRCWGA-UHFFFAOYSA-N	285.799	5.439	0	40	CKAB	
Clc1ccccc1/C=C\c1nccc2ccccc12	4824304	OCWDQURUJGLNNU-KTKRTIGZSA-N	265.743	5.059	0	40	CKAB	
Cc1ccc([C@@H](C)N[C@H](C)c2cc3ccccc3[nH]2)cc1C	95986438	RXFWRKDZISHARF-HZPDHXFCSA-N	292.426	5.197	0	40	CKAB	
C1CC[C@@H]2[C@@H](C1)CC[C@H]2CC[C@H]1CC[C@H]2CCCC[C@H]21	299888451	JYIXXMWSMIGVTF-WMDIELAYSA-N	274.492	6.199	0	40	CKAB	
Cc1ccc(-c2[nH]c3ccccc3c2C(F)F)cc1	575629179	LOYRNOOFEQHWGX-UHFFFAOYSA-N	257.283	5.081	0	40	CKAB	
c1ccc(-c2ccc(-c3nc4ccccc4s3)cc2)cc1	5165296	MBERSLSESCKEED-UHFFFAOYSA-N	287.387	5.630	0	40	CKAB	
CN[C@@H](C)c1ccc(Oc2ccccc2Cl)cc1Cl	78931963	WCEVHKNAQOZYIT-JTQLQIEISA-N	296.197	5.066	0	40	CKAB	
CSc1cc2cc(Cl)ccc2nc1-c1ccccc1	1382746	GCSOFDSXPFDCOU-UHFFFAOYSA-N	285.799	5.277	0	40	CKAB	
Clc1cccc(-c2c(Cl)cccc2Cl)c1Cl	2566921	CUGLICQCTXWQNF-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	
CCC(C)(C)c1ccc(Oc2c(N)cccc2Cl)cc1	14629284	WPNMONJPCNLVQM-UHFFFAOYSA-N	289.806	5.402	0	40	CKAB	
O=C(O)CCCC/C=C/CCCCCC[C@@H]1C=CCC1	1570660	XADKGDBMULSEAC-NKEDHYFDSA-N	278.436	5.494	0	40	CKAB	in-vitro
CC(C)(C)C1CCC([C@H]2C[C@@H](C(C)(C)C)CCC2=O)CC1	1599970	ASKGGFGCZXSUQZ-SJJHQCBESA-N	292.507	5.870	0	40	CKAB	
CC(C)(C)c1cc(C(C)(C)C)c(C=O)c(C(C)(C)C)c1	34572689	QXSJITOTIDBAQO-UHFFFAOYSA-N	274.448	5.392	0	40	CKAB	
CC(C)(C)Sc1ccc(N2CCCc3ccccc32)nc1	72225798	FQTRRNSYOTVATG-UHFFFAOYSA-N	298.455	5.057	0	40	CKAB	
CC[C@H](C)CCCCC/C=C\CCCCC(=O)O	72319904	CNPSIKXHAXESJA-VOKGJARPSA-N	254.414	5.184	0	40	CKAB	biogenic,in-vitro
C1CC[C@@H]2CCC[C@@H](C[C@H]3CCC[C@H]4CCCC[C@@H]43)[C@H]2C1	90755062	XUXHXEMDOZHKDH-SQDPYLFBSA-N	288.519	6.590	0	40	CKAB	
CC1=C(/C=C\C(C)=C/C=C/C(C)=C/CO)C(C)(C)CC=C1	299888791	XWCYDHJOKKGVHC-BHQOYROHSA-N	284.443	5.286	0	40	CKAB	
Cc1ccc2nc(C)cc(Nc3cccc4ccccc34)c2c1	4894791	XYAAVRMEUVMTAC-UHFFFAOYSA-N	298.389	5.748	0	40	CKAB	
COC1(c2ccccc2)[C@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]21	5707464	SUFGJKYKGHLXFF-YRXWBPOGSA-N	284.443	5.155	0	40	CKAB	
Clc1ccc(CNc2ccc3ccccc3c2)cc1	8701790	ZMSZYHZCQOBREO-UHFFFAOYSA-N	267.759	5.105	0	40	CKAB	
CC(C)c1ccc(CNc2ccc3ccccc3c2)cc1	35141350	GJGORBNXMXCKDR-UHFFFAOYSA-N	275.395	5.575	0	40	CKAB	
Fc1ccc([C@@H]2O[C@@H]3CCCC[C@H]3c3sccc32)cc1	245226028	DVSSQOIOQHAJIM-BMFZPTHFSA-N	288.387	5.033	0	40	CKAB	
CCSc1ccc(C(=O)C[C@@H](C)CC(C)(C)C)cc1	575357681	SGNAWHJVCBNWMT-CYBMUJFWSA-N	278.461	5.444	0	40	CKAB	
CCCCc1ccc(Nc2nc3ccccc3s2)cc1	3228781	OPUGSPGGLDOBNC-UHFFFAOYSA-N	282.412	5.383	0	40	CKAB	
CCCC(CCC)C(=O)c1cc(C)c(Cl)c(C)c1	575357805	RJRNNWHWJSENBO-UHFFFAOYSA-N	266.812	5.356	0	40	CKAB	
CCCCC(=O)[C@H](CCC)C12CC3CC(CC(C3)C1)C2	4625167	QOXSCGSZICRGQZ-WCWCZOKXSA-N	276.464	5.378	0	40	CKAB	
Cc1cc(Oc2ccc(Cl)c(Cl)c2)nc(C(C)C)n1	24985349	MOLHGPXZSPAPCD-UHFFFAOYSA-N	297.185	5.008	0	40	CKAB	
c1csc(-c2cccc3c(-c4cccs4)cccc23)c1	343196	YXKNQTRWOASSQA-UHFFFAOYSA-N	292.428	6.297	0	40	CKAB	
CCC[C@H](OCC)n1c2ccccc2c2ccccc21	391030	AFYLKJCOOPNFOS-SFHVURJKSA-N	267.372	5.130	0	40	CKAB	biogenic
CCCCc1ccc(-c2nnc(-c3ccccc3C)o2)cc1	3030672	ZCTPYWQVFGMKIJ-UHFFFAOYSA-N	292.382	5.055	0	40	CKAB	
C[C@@H]1CC(O)=C(c2ccccc2)[P@]1(=O)Cc1ccccc1	5340493	CCDHLWCXEOHEAR-SZNDQCEHSA-N	298.322	5.269	0	40	CKAB	
CCCC[C@H](CC)COC(=O)C[C@H](C)CC(C)(C)C	5822111	LCVHZNSIAYNAGX-GJZGRUSLSA-N	270.457	5.208	0	40	CKAB	
CC(C)=CCC[C@H](C)CCOC(=O)/C=C/c1ccccc1	6020493	KMXKQELDKDGFRN-UJGDBWEASA-N	286.415	5.016	0	40	CKAB	endogenous,in-man
CCCCCCC1Sc2sc(=S)sc2S1	44069444	RMWMTOWGAZGYGL-UHFFFAOYSA-N	294.557	6.033	0	40	CKAB	in-vitro
CCCCCCC(c1ccccc1)c1ccccc1	1704759	MZLKNWMNBXHXMA-UHFFFAOYSA-N	252.401	5.789	0	40	CKAB	
CCCC[C@@H](CC)C(=O)Nc1ccc(Cl)c(Cl)c1	2057716	GWVJYUUGIKRASR-SNVBAGLBSA-N	288.218	5.148	0	40	CKAB	
CC(C)c1nc2cc3sc(C(C)C)nc3cc2s1	3655162	IUFGSGAYYWVVNH-UHFFFAOYSA-N	276.430	5.153	0	40	CKAB	
CCSc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1	575357684	SGNAWHJVCBNWMT-ZDUSSCGKSA-N	278.461	5.444	0	40	CKAB	
Clc1ccc(/C=C\c2cc(Cl)cc(Cl)c2)cc1	36159902	JMYNPQVCVQVODQ-UPHRSURJSA-N	283.585	5.817	0	40	CKAB	
CCCCCc1ccc(CCCCCCCCC(=O)O)o1	71404723	BJTONYHCPUUWFX-UHFFFAOYSA-N	294.435	5.370	0	40	CKAB	
Cc1ccc(-c2cccc(Br)c2)cc1Cl	95730490	JPXUVPJOGOYWBW-UHFFFAOYSA-N	281.580	5.078	0	40	CKAB	
Cc1c(C)c(C)c2c(c1C)[C@@H]1C=C[C@@H]2C12CCCC2	101010178	AOAMPTWZZPMAGW-HOTGVXAUSA-N	252.401	5.231	0	40	CKAB	
CC1=C(c2ccccc2)[C@@H](c2ccccc2)c2ccccc21	104149348	CNBFGOMXGAODCZ-QFIPXVFZSA-N	282.386	5.763	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1c(C)cccc1Cl	575362029	WABMJYSXVUIGRF-LBPRGKRZSA-N	252.785	5.048	0	40	CKAB	
O=C1c2ccccc2-c2ccc(/C=C/c3ccccc3)cc21	2192874	DCPMKCNOXBHOQT-ZHACJKMWSA-N	282.342	5.068	0	40	CKAB	
C[C@@H]1C[P@@](=O)(Cc2ccccc2)C(c2ccccc2)=C1O	31738630	ZXKJVRMJPIZDPP-SPLOXXLWSA-N	298.322	5.126	0	40	CKAB	
Cc1cc(C(=O)c2ccc(Cl)c(Cl)c2)ccc1Cl	43210116	ZPLPYXQMCDKASO-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
CC(C)[C@H](NCc1ccc2ccccc2c1)c1cccs1	35017329	KWKKDSRRMIXTFA-IBGZPJMESA-N	295.451	5.388	0	40	CKAB	
CCCCC1CCC(C2CCC(CCC)CC2)CC1	82046895	QYGWJCMCLQAINT-UHFFFAOYSA-N	264.497	6.590	0	40	CKAB	
CC[C@]1(O)CC[C@@H]2[C@@H]3CC=C4CCCC[C@@H]4[C@@H]3CC[C@]21C	256463079	VGXLQFPZGUQVQW-XHHHBCLVSA-N	288.475	5.090	0	40	CKAB	
CCCCC[C@H]1CC[C@H](C2CCC(CCC)CC2)CC1	329001366	KDVKBFMGDZIYON-ZQTWVHHBSA-N	278.524	6.980	0	40	CKAB	
CCCCCCc1ccc(C(=O)C(CC)CC)cc1	575357448	LICQEQDRUKJCFS-UHFFFAOYSA-N	260.421	5.428	0	40	CKAB	
CCC[C@H](C)C(=O)c1ccc(-c2ccccc2)c(F)c1	575357732	UHNUHSBBZSBUFW-ZDUSSCGKSA-N	270.347	5.112	0	40	CKAB	
CC(C)c1ccccc1NCc1ccccc1Cl	19738317	AYDMJHUMTNAAQC-UHFFFAOYSA-N	259.780	5.076	0	40	CKAB	
Brc1ccc(-c2cccc3ccccc23)cc1	32098879	YRPIGRRBBMFFBE-UHFFFAOYSA-N	283.168	5.269	0	40	CKAB	in-vitro
CCCC[C@@H](CC)C(c1ccc(O)cc1)c1ccc(O)cc1	34154261	XXHIPRDUAVCXHW-OAHLLOKOSA-N	298.426	5.446	0	40	CKAB	
Clc1ccc(CSc2cccc(Cl)c2)cc1	95733524	MQNILHUSCIKGBV-UHFFFAOYSA-N	269.196	5.286	0	40	CKAB	
O=C(CCc1ccccc1)c1ccc(-c2ccccc2)cc1	98178261	KOLJZMOKXCXXQQ-UHFFFAOYSA-N	286.374	5.169	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cccc(Cl)c1Cl	165278343	MRIOWTRJLGRDJO-SNVBAGLBSA-N	273.203	5.393	0	40	CKAB	
CC(C)c1cccc(NCC2CCCCCCC2)c1	199570980	VWSHWVYYCXKKAC-UHFFFAOYSA-N	259.437	5.582	0	40	CKAB	
Cc1ccc(-c2csc(Nc3ccccc3C)n2)cc1	76979	KDFOIJWYQRYKHT-UHFFFAOYSA-N	280.396	5.171	0	40	CKAB	
CC1=CC2=Nc3cc(C)c(C)cc3N=C3C=C(C)C1CC23	1400266	NITLOSWBXWRUGL-UHFFFAOYSA-N	276.383	5.004	0	40	CKAB	
CCCCc1c(C)[nH]c2c(Cl)cccc2c1=S	2589622	SSPIRZSWVZYNEX-UHFFFAOYSA-N	265.809	5.202	0	40	CKAB	
CCCC/C=C\CCCCCCCCCCCCO	33954865	XHJRPRSNHKNGLW-WAYWQWQTSA-N	268.485	6.016	0	40	CKAB	in-vitro
CCCSc1sc(=S)sc1SCCC	38213500	JOCHIQADFGNWPA-UHFFFAOYSA-N	282.546	5.543	0	40	CKAB	
CC(C)C(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C	39270322	YMCPJEYRLKQFDW-UHFFFAOYSA-N	274.448	5.896	0	40	CKAB	
CCCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1	59073129	SBXPWEXVHHTJOO-UHFFFAOYSA-N	284.365	5.958	0	40	CKAB	
Cc1cc2[nH]c(-c3ccc4ccccc4c3)nc2cc1Cl	73639197	RLECFWGXIKGOQO-UHFFFAOYSA-N	292.769	5.345	0	40	CKAB	
FC(F)(F)c1cnc2c(-c3cccs3)csc2c1	1400639	CHXUVLIATZSHGQ-UHFFFAOYSA-N	285.315	5.044	0	40	CKAB	
c1ccc([C@@H]2Cc3ccccc3[C@H]2c2ccccc2)cc1	1692697	VYSINWOCMRTCLM-LEWJYISDSA-N	270.375	5.158	0	40	CKAB	
CCO[C@H](CC)n1c2ccccc2c2cc(Cl)ccc21	5478673	UYVGWMXYSGTTKB-QGZVFWFLSA-N	287.790	5.393	0	40	CKAB	
CCCc1cc(=S)oc2cc(C)c3c(C)c(C)oc3c12	8990165	IHDUWQRCKFEEIJ-UHFFFAOYSA-N	286.396	5.786	0	40	CKAB	
Clc1ccc(NCc2cccc3[nH]ccc23)cc1Cl	15423591	MFIURRYFWHYUBO-UHFFFAOYSA-N	291.181	5.087	0	40	CKAB	
Cc1ccc(Cl)cc1C(=O)c1c(Cl)cccc1Cl	95916590	QLBTZUPQGVLPPJ-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
C=C[C@](C)(O)[C@@H](CC=C(C)C)C/C=C(\C)CCC=C(C)C	113228403	KVEPFVDEKGADEO-RDAIKCOWSA-N	290.491	5.979	0	40	CKAB	
CC[C@@H](C(=O)c1ccc(C)c2ccccc12)c1ccccc1	316259108	RNKWQBGDOUZGFR-QGZVFWFLSA-N	288.390	5.525	0	40	CKAB	
CC(C)c1cc(Cl)cc(C(C)C)c1Br	1775955513	ANMRFTIGJHVUJT-UHFFFAOYSA-N	275.617	5.349	0	40	CKAB	
c1ccc2c(c1)O[C@@]13CCCC[C@H]1CC1=C(CCCC1)N23	494319	LZSMCHVZFKNRHN-KXBFYZLASA-N	281.399	5.004	0	40	CKAB	
Clc1ccc2nc(/C=C/c3ccccc3)ccc2c1	8654910	SHCUVDPXLDXGCP-RMKNXTFCSA-N	265.743	5.059	0	40	CKAB	
Cc1ccc(-c2nc3ccc(Cl)cc3s2)cc1C	73638517	IQHAUZODUMXMFN-UHFFFAOYSA-N	273.788	5.234	0	40	CKAB	
C[C@@H](CC(=O)c1cc(F)cc(Cl)c1)CC(C)(C)C	575357891	BBGLDJIACFPUHY-JTQLQIEISA-N	270.775	5.124	0	40	CKAB	
C=C/C(C)=C\C[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O	3978560	ZAZVCYBIABTSJR-SZAPHMHZSA-N	290.491	5.502	0	40	CKAB	biogenic,in-vitro
CCCC1CCC(c2ccc(-c3ccc(F)cc3)cc2)CC1	59796828	DYBQDZYHNOGWIK-UHFFFAOYSA-N	296.429	6.567	0	40	CKAB	
C[C@@H](CC(=O)c1ccccc1C(F)(F)F)CC(C)(C)C	165443079	SYCXKOPFBLTJED-NSHDSACASA-N	286.337	5.351	0	40	CKAB	
Cc1cccc2sc(-c3cc(Cl)ccc3Cl)nc12	45946778	FLKVRTLTSSNOBX-UHFFFAOYSA-N	294.206	5.579	0	40	CKAB	
CC[C@H](C(=O)c1cccc(Cl)c1Cl)c1ccccc1	165277629	OKQBQXMRBCXJHW-LBPRGKRZSA-N	293.193	5.370	0	40	CKAB	
CC[C@H](C(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1	165318585	DGWHFZBBJZIYAA-HNNXBMFYSA-N	292.300	5.082	0	40	CKAB	
CCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	1737391	YXNDWTIYDLVODL-UHFFFAOYSA-N	294.392	5.352	0	40	CKAB	
CC(C)(C)NCc1ccc(-c2ccc(Cl)cc2Cl)o1	6882570	WVXMRPSMGLOXFF-UHFFFAOYSA-N	298.213	5.142	0	40	CKAB	
C1=CC2=CC=CC(c3ccccc3)=C(C2)C(c2ccccc2)=C1	68568420	QPEREZABUVXLNL-UHFFFAOYSA-N	294.397	5.980	0	40	CKAB	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CCCC[C@@]43C)[C@@H]1CC[C@@H]2CO	118933449	QAHRAJJGCOKKQT-IJMQKCTASA-N	290.491	5.028	0	40	CKAB	
CCCC(CCC)C(=O)c1c(OC)ccc2ccccc12	575358211	CNXSUAPHKWRUIW-UHFFFAOYSA-N	284.399	5.248	0	40	CKAB	
CC[C@@H](C)c1ccc(O)c([C@@H](C)c2ccccc2)c1	1627617	QJNBIFRUSFIANU-KGLIPLIRSA-N	254.373	5.058	0	40	CKAB	
Cc1cc(Cl)c2[nH]c(-c3ccc(C(C)(C)C)cc3)nc2c1	216911847	MGURHTLMRUBSFE-UHFFFAOYSA-N	298.817	5.489	0	40	CKAB	
CC(=O)c1cc2c(cc1C)C1=C(CC[C@H](C)C1)C2(C)C	2046471	QPZWRMWMQGVAIM-NSHDSACASA-N	268.400	5.062	0	40	CKAB	
CCC[C@@H](OC(C)C)n1c2ccccc2c2ccccc21	2111469	QMRVIAODQKKQPT-LJQANCHMSA-N	281.399	5.518	0	40	CKAB	biogenic
CC(C)C(C(C)C)C1(C)c2ccccc2Nc2ccccc21	38337753	QRHKNIXPKMWUHL-UHFFFAOYSA-N	293.454	5.978	0	40	CKAB	
C[C@@H]1[C@@H](B[C@@H]2C[C@H]3C[C@H]([C@@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C	242543477	KBGJOMVTAXYPAG-GJJIHELASA-N	286.312	5.404	0	40	CKAB	
Cc1c(Cl)cc(Cl)c2oc(CCC(C)C)c(C)c12	1657231	VXNCOOKYLVSREY-UHFFFAOYSA-N	285.214	5.945	0	40	CKAB	
c1ccc(CC(Cc2ccccc2)c2ccccc2)cc1	67730106	GDPISEKNRFFKMM-UHFFFAOYSA-N	272.391	5.256	0	40	CKAB	
Cc1cc(Cc2cc(C)c(C)c(C)c2C)c(C)c(C)c1C	1643371	JHGODABHTOBMFT-UHFFFAOYSA-N	280.455	5.745	0	40	CKAB	
Cc1ccc(-c2ccc(Oc3cccc(Cl)c3)cc2)cc1	3272269	USWOKOXEULJVKA-UHFFFAOYSA-N	294.781	6.108	0	40	CKAB	
CCCC[C@@H](CC)COC(=O)C[C@@H](C)CC(C)(C)C	5821790	LCVHZNSIAYNAGX-HUUCEWRRSA-N	270.457	5.208	0	40	CKAB	
C1CC[C@@H]2CC[C@H]3[C@@H](C[C@H]4[C@H]3CC[C@H]3CCCC[C@H]34)[C@H]2C1	90755087	AXAQHVIIZMRCDU-BODIFVBJSA-N	286.503	6.055	0	40	CKAB	
Cc1ccc2nc(C)cc(Nc3ccc(C)c(C)c3)c2c1	77035	MLPQCJMRLGWUIY-UHFFFAOYSA-N	276.383	5.212	0	40	CKAB	
Cc1cc(C)c2[nH]c(-c3ccc4c5c(cccc35)CC4)nc2c1	226296210	DOFFHROWZKCLQG-UHFFFAOYSA-N	298.389	5.099	0	40	CKAB	
CC1=CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C	253617595	XLIKQOJPSHZPTD-BGTOTAHLSA-N	286.459	5.154	0	40	CKAB	
Cc1cc(/C=C\c2ccccc2)nc(/C=C\c2ccccc2)c1	8652895	CUQFXWQYBXPBHG-DZDAAMPGSA-N	297.401	5.731	0	40	CKAB	
CCCCCC[C@@H](C)CCCCCCCCC(=O)O	14591993	ITFOCFQAVPXNEV-MRXNPFEDSA-N	270.457	5.798	0	40	CKAB	
CC1=C(/C=C\C(C)=C\c2cc(C)cc(=O)o2)C(C)(C)CCC1	17140112	IDONGASDKGNTSU-YDHKZIGXSA-N	298.426	5.434	0	40	CKAB	
CC[C@H](C)c1ccccc1OCCNc1ccc(C)c(C)c1	19738403	RTCZJQPEDPQOPB-HNNXBMFYSA-N	297.442	5.308	0	40	CKAB	
CCc1nc2ccccc2n1Cc1ccc([C@H](C)CC)cc1	31903304	AMXBXHJCMSLTKZ-OAHLLOKOSA-N	292.426	5.161	0	40	CKAB	
CC(C)c1ccc(-c2nc3c(Cl)cccc3s2)cc1	45920861	BTYJBZVPYPYEQQ-UHFFFAOYSA-N	287.815	5.740	0	40	CKAB	
Cc1cccc(C(=O)C[C@H](C)CC(C)(C)C)c1Cl	575361610	XUXIZPJOIFMWAG-NSHDSACASA-N	266.812	5.294	0	40	CKAB	
C(=C/c1nc2c(ccc3ccccc32)s1)\c1ccccc1	6410356	LMLJOZGMJSOHIA-JLHYYAGUSA-N	287.387	5.620	0	40	CKAB	
CC(C)(C)CC(C)(C)NCc1cccc2ccccc12	6857432	HKSFVMYKDUEMST-UHFFFAOYSA-N	269.432	5.144	0	40	CKAB	
C1=CC2=C(c3ccccc3)S[C@H](c3ccccc3)[C@H]2C=C1	95862906	DIBPUWUGPYTJPK-PKOBYXMFSA-N	288.415	5.628	0	40	CKAB	
CC[C@H](CNc1cccc2ccccc12)Oc1ccccc1	19738186	LEWQXBHVZIDSAQ-QGZVFWFLSA-N	291.394	5.109	0	40	CKAB	
Cc1cc(C)c(C)c(C(=O)CCC2CCCC2)c1C	37353650	YPCMLVXCBKUAMV-UHFFFAOYSA-N	258.405	5.073	0	40	CKAB	
CCCCCCc1ccc(C(=O)C(CCC)CCC)cc1	575357429	JJRXPDZVLAJQIW-UHFFFAOYSA-N	288.475	6.209	0	40	CKAB	
CC[C@H](c1ccc(C)cc1)[C@H](CC)c1ccc(O)cc1	2048445	AUWUNEDFGHJFBH-RTBURBONSA-N	268.400	5.388	0	40	CKAB	biogenic,in-vitro
CCCCc1ccc(NC(=O)[C@H](CC)c2ccccc2)cc1	2790474	IBABLVPKTCGXLF-LJQANCHMSA-N	295.426	5.162	0	40	CKAB	
CCCC[C@@H](CC)CC[C@H](CCC(CC)CC)OC=O	4429258	GAUMUXGXUUTDKB-MSOLQXFVSA-N	284.484	5.741	0	40	CKAB	
CC1=C[C@@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)O1	5416413	YHVOCAQLKYHFHI-DLBZAZTESA-N	270.759	5.099	0	40	CKAB	
COC(=O)CCCCCCCCCCCC[C@@H]1C=CCC1	5641605	PEZOXKYCEXAUDW-GOSISDBHSA-N	294.479	5.807	0	40	CKAB	biogenic
Clc1ccc(Nc2ccnc3ccc(Cl)cc23)cc1	15108039	YNWKTJQDZVQRCI-UHFFFAOYSA-N	289.165	5.285	0	40	CKAB	
CCCCC/C=C\C/C=C\C/C=C\CCCCCC(=O)O	64219875	JYQOUGMXXGSUEX-QNEBEIHSSA-N	292.463	6.051	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(Oc2ccccc2)cc1	314175179	VXLTXBXFDDCBJE-MRXNPFEDSA-N	296.410	5.878	0	40	CKAB	
Clc1ccc(Cl)c(Nc2nc3ccccc3s2)c1	1667335	ZVUSOKCHWWCHDA-UHFFFAOYSA-N	295.194	5.347	0	40	CKAB	
Cc1cccc2c1N[C@@H](c1ccc(Cl)cc1)C[C@@H]2C	4063386	QHOSFXPJZQQGHV-BLLLJJGKSA-N	271.791	5.309	0	40	CKAB	
Cc1cc(C)cc(NC(=S)Nc2cccc(C(C)C)c2)c1	16243493	YJLVTQHDAFMUBQ-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
Clc1ccnc2c(Oc3ccccc3)ccc(Cl)c12	35731076	SLVPUIMTVXNLFL-UHFFFAOYSA-N	290.149	5.334	0	40	CKAB	
Cc1ccc(SCc2cccc3ccccc23)cc1	58835192	KCRLPYSSOSHZBF-UHFFFAOYSA-N	264.393	5.441	0	40	CKAB	
CN[C@H](C)c1ccc(Oc2ccccc2Cl)cc1Cl	78931970	WCEVHKNAQOZYIT-SNVBAGLBSA-N	296.197	5.066	0	40	CKAB	
Cc1ccc(CCC(=O)c2c(Cl)cccc2Cl)cc1	85651831	LXFDYKMZYSFSRD-UHFFFAOYSA-N	293.193	5.117	0	40	CKAB	
CCNc1cc(C)c2oc(-c3ccc(C(C)C)cc3)nc2c1	226282411	ITRFRIFCDLORCX-UHFFFAOYSA-N	294.398	5.358	0	40	CKAB	
CCOc1ccc(C(C)(C)C)cc1-c1ccccc1	1596182	LIWMZQYTQLZBOM-UHFFFAOYSA-N	254.373	5.050	0	40	CKAB	
c1ccc2c3nc(nc2c1)CCCCCCCCCCCN3	4114233	UWNJLFQAOYYTRJ-UHFFFAOYSA-N	297.446	5.109	0	40	CKAB	
C/C=C\CCCCCCCCCCCOC(C)=O	14722593	CRJBZFQLVNBSHX-ARJAWSKDSA-N	254.414	5.027	0	40	CKAB	
CN[C@@H](C)c1ccccc1Oc1ccc(Cl)c(Cl)c1	34040629	LWHZIZQQEKJCCP-JTQLQIEISA-N	296.197	5.066	0	40	CKAB	
CCCCP(C1CCCCC1)C1CCCCC1	59715404	HCBQMNULEUWRDD-UHFFFAOYSA-N	254.398	5.934	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(-c2ccccc2)c(F)c1	575357362	IABKCULQYINSJW-OAHLLOKOSA-N	298.401	5.892	0	40	CKAB	
S=C(c1ccccc1)N(c1ccccc1)c1ccccc1	313478	LSRNUEQABARJTA-UHFFFAOYSA-N	289.403	5.200	0	40	CKAB	
O=C(Oc1cccc2ccccc12)c1cccc2ccccc12	5604993	JVUYDVZHYDIQDL-UHFFFAOYSA-N	298.341	5.212	0	40	CKAB	
Cc1cc(C)c(Oc2ccc(Br)cc2)c(C)c1	361506	ZDEWLOIQQJDIMB-UHFFFAOYSA-N	291.188	5.167	0	40	CKAB	
Cc1nc(-c2ccccc2)sc1-c1cc2ccccc2[nH]1	5724599	BNRJLKGPCVJKKB-UHFFFAOYSA-N	290.391	5.267	0	40	CKAB	
[CH2-][C@@H]1C(CCC2=CC3=C(CCCC3)[C@@H]2[CH2-])=CC2=C1CCCC2	59864780	QHMVAOXDDPQBAY-HZPDHXFCSA-N	292.466	6.288	0	40	CKAB	
C[C@H](CC(=O)c1ccc(F)c(Cl)c1)CC(C)(C)C	575357571	LSHLHQYWVOFOKV-SNVBAGLBSA-N	270.775	5.124	0	40	CKAB	
CC[C@H](C)c1ccccc1NC(=O)c1ccccc1Cl	383657	CRYLCYIEJGDLST-LBPRGKRZSA-N	287.790	5.106	0	40	CKAB	
C(=C\c1ccnc(/C=C\c2ccccc2)c1)\c1ccccc1	4823515	XLHNFKOFFFAZAW-OSZYEJKESA-N	283.374	5.422	0	40	CKAB	
Clc1ccc2c(c1)[nH]c1c3ccccc3ccc21	5935183	XMYCRZMAQSWRMO-UHFFFAOYSA-N	251.716	5.128	0	40	CKAB	
CC[C@@H](C(=O)c1ccccc1C(F)(F)F)c1ccccc1	165438689	HOVDYNFOBQRIRQ-CYBMUJFWSA-N	292.300	5.082	0	40	CKAB	
FC(F)(F)CCCCCCCCCC(F)(F)F	169795146	VYOREEJGINZPLL-UHFFFAOYSA-N	264.253	5.622	0	40	CKAB	
CCCC(C)(CCC)OC(=O)Nc1cccc2ccccc12	1678505	WZYWRKOHECQRHL-UHFFFAOYSA-N	299.414	5.747	0	40	CKAB	
CCCCc1ccc(C(=O)c2c(F)cccc2Cl)cc1	37355138	FRIAMDBLIXQOLL-UHFFFAOYSA-N	290.765	5.053	0	40	CKAB	
Clc1ccc(-c2ccc(Cl)c(Cl)c2)c(Cl)c1	2526164	RKLLTEAEZIJBAU-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic,in-vitro
CCC[C@H](C)[C@H]1CC[C@H](OC(C)=O)[C@H]([C@@H](C)CCC)C1	4692398	BGHKYARLTOQIKZ-IAVJCBSLSA-N	282.468	5.207	0	40	CKAB	
Cc1ccc(-c2n[nH]c(-c3ccc(C)cc3)c2Cl)cc1	12357669	BXSCVNJLFJAVFZ-UHFFFAOYSA-N	282.774	5.014	0	40	CKAB	
CC(C)(C)OC(=O)n1ccc2cc(-c3ccccc3)ccc21	80443609	GDZDNRURPYTDTH-UHFFFAOYSA-N	293.366	5.092	0	40	CKAB	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@H](C)CCC[C@@]21C	86047419	DAYLDISWSXEJLN-LSBZLQRGSA-N	256.433	5.450	0	40	CKAB	
Cc1ccc([C@H](O)c2ccc(-c3ccccc3)cc2)cc1C	226291310	NLXQUTDYCXLETG-OAQYLSRUSA-N	288.390	5.052	0	40	CKAB	
CC(C)(C)C1CCC2(CC1)Nc1ccccc1S2	2299279	BPKKDSAIHWLECJ-UHFFFAOYSA-N	261.434	5.137	0	40	CKAB	
Cc1ccc(Nc2c3c(nc4ccccc24)CCCC3)cc1	20136168	JSZRRCJGTZBQAD-UHFFFAOYSA-N	288.394	5.166	0	40	CKAB	
CCNc1ccc(-c2nc3cc(C(C)C)ccc3o2)cc1	226284567	JWYQKJIYQRHTMJ-UHFFFAOYSA-N	280.371	5.050	0	40	CKAB	
Fc1ccc(-c2ccc3c4ccccc4cc-3o2)cc1	340641	VJAQLMNBWUTNNE-UHFFFAOYSA-N	262.283	5.344	0	40	CKAB	
C[C@@H](O[C@H](C)c1ccc(Cl)cc1)c1ccc(Cl)cc1	1696932	FMIJOAHXNCLOLS-VXGBXAGGSA-N	295.209	5.832	0	40	CKAB	
Cc1ccc(Cl)cc1Nc1cc(C)c2ccccc2n1	5394435	GLSJBUNTWQLQBD-UHFFFAOYSA-N	282.774	5.249	0	40	CKAB	
CCCC[C@@H](CC)CCC(=O)CC[C@H](CC)CCCC	72399558	MUHIXYZGGXINFX-QZTJIDSGSA-N	282.512	6.549	0	40	CKAB	
CC[C@H](c1ccccc1)[C@@H](CC)c1ccc(N(C)C)cc1	1641555	SXKCBAWDWZFAGK-UXHICEINSA-N	281.443	5.440	0	40	CKAB	
CC(=O)c1cc2c(cc1C)[C@@H](C(C)C)CCC2(C)C	2042173	JNNQKUSHJQJLFW-CQSZACIVSA-N	258.405	5.009	0	40	CKAB	
C1=C2[C@H]3CCCC[C@@H]3OC3(CCCCC3)[C@@H]2CCC1	2105836	IMFLUMXQDKOHDN-ZACQAIPSSA-N	260.421	5.005	0	40	CKAB	
C[C@H]1CC[C@@H]2[C@@H](C1)c1sc(=S)[nH]c1SC2(C)C	4744457	LCSMFNSLUAOMEL-DJLDLDEBSA-N	285.503	5.210	0	40	CKAB	
Cc1nc(Sc2ccccc2)ccc1SC(C)(C)C	72224237	NQRMWGHNVAXQPL-UHFFFAOYSA-N	289.469	5.432	0	40	CKAB	
CCc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1	73639759	BAMHBFBPZOGATH-UHFFFAOYSA-N	273.335	5.210	0	40	CKAB	
CC1(C)CCC[C@@]2(C)C1=CC[C@H]1[C@@H]3CCC[C@@]3(C)CC[C@@H]12	118929791	RAYCKELWUDCADQ-YRJWVXGYSA-N	286.503	6.366	0	40	CKAB	
Cc1cc(C)c(/C=C/c2ccc3ccccc3c2)c(C)c1	2077623	ZKSARXPCYHBSKJ-PKNBQFBNSA-N	272.391	5.935	0	40	CKAB	
Cc1ccc(-c2[nH]c(=S)[nH]c2-c2ccc(C)cc2)cc1	3885983	RSZJNDGSQUBMTF-UHFFFAOYSA-N	280.396	5.023	0	40	CKAB	
Cc1ccc(NC(=S)Nc2ccc(C(C)C)cc2)c(C)c1	5553029	CIKKBGFMANUVLD-UHFFFAOYSA-N	298.455	5.236	0	40	CKAB	
CC[C@@H](C)NCc1ccc(-c2cc(Cl)cc(Cl)c2)o1	7524725	IUBDFDXKFQKQFA-SNVBAGLBSA-N	298.213	5.142	0	40	CKAB	
Cc1c2c(c(C)c3c1[C@@H]1C=C[C@@H]3C13CC3)[C@H]1C=C[C@H]2C12CC2	101010168	OLTUMAWLSLCRTM-GEEKYZPCSA-N	286.418	5.365	0	40	CKAB	
CC[C@@H](C(=O)c1ccc(C(F)(F)F)cc1)c1ccccc1	165318705	DGWHFZBBJZIYAA-OAHLLOKOSA-N	292.300	5.082	0	40	CKAB	
c1ccc2c(c1)N[C@]13CCCC[C@@H]1CC1=C(CCCC1)N23	493714	YRSHIRVWJRIOOW-BEFAXECRSA-N	280.415	5.037	0	40	CKAB	
O=c1oc2ccccc2c(-c2ccccc2)c1-c1ccccc1	2529947	PNQJTOKSXJMLND-UHFFFAOYSA-N	298.341	5.127	0	40	CKAB	biogenic
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO	5758923	AJAKLDUGVSKVDG-XUVXKRRUSA-N	298.555	6.444	0	40	CKAB	biogenic,in-vitro
CC(C)Cc1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1	37357309	MLKJDRHKYCCOKH-HNNXBMFYSA-N	274.448	5.530	0	40	CKAB	
Fc1cc(F)cc(CSc2cc(F)cc(Cl)c2)c1	95733378	DFOWMYVVHFQIIU-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
CCC[C@H]1CC[C@H]([C@H]2CC[C@H](OCC)CC2)CC1	100006159	WFNGXXFOYRNZIV-WNKDZCFJSA-N	252.442	5.188	0	40	CKAB	
Cc1cc([C@@H]2C[C@H]3CC[C@H]2C3)c(O)c([C@@H]2C[C@@H]3CC[C@H]2C3)c1	102674088	AXOHAQBXUBUNOQ-YPLQCARHSA-N	296.454	5.508	0	40	CKAB	
C[C@@]12CCC[C@@H]1C1=C(CC2)[C@@]2(C)CCC(=O)C[C@H]2CC1	3844093	QMFWDGUJJCDOQG-OLQIXAPSSA-N	272.432	5.053	0	40	CKAB	
Fc1ccc([C@@H]2O[C@H]3CCCC[C@H]3c3sccc32)cc1	8783017	DVSSQOIOQHAJIM-KBMXLJTQSA-N	288.387	5.033	0	40	CKAB	
COC1=CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4CCC[C@@]4(C)CC[C@@H]32)C1	118931586	UWXPNUISGKFWPT-ZXIXUEFNSA-N	288.475	5.559	0	40	CKAB	
CCCCCC(=O)O[C@H](C)CC[C@H](CC)CCCC	4410500	IDDUNDCVJUHAPS-HZPDHXFCSA-N	270.457	5.495	0	40	CKAB	
CC(C)c1ccc(OCc2ccccc2Cl)cc1	5413799	FPUJSNKQMNSJPR-UHFFFAOYSA-N	260.764	5.042	0	40	CKAB	
CC(C)c1ccccc1Oc1ccc(N)cc1C(F)(F)F	14630211	MLFIOWSBAHXBMY-UHFFFAOYSA-N	295.304	5.203	0	40	CKAB	
Clc1ccc(/C=C\c2ccnc3ccccc23)cc1	17024330	NBYCISZVEKEUFD-YVMONPNESA-N	265.743	5.059	0	40	CKAB	
Cc1ccc(C)c(NCc2ccc(C(C)C)cc2)c1	21058808	IEOJBKVVYFWOAE-UHFFFAOYSA-N	253.389	5.039	0	40	CKAB	
C[C@H]1C[C@@H](C)C[C@@H](CNC[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2C)[C@H]1C	4429397	OVMOYFCMBNEGEJ-GSDNACIXSA-N	293.539	5.213	0	40	CKAB	
c1ccc(C(c2ccccc2)c2ccc3ccccc3n2)cc1	4523008	AJWFCDRUFLWOPL-UHFFFAOYSA-N	295.385	5.415	0	40	CKAB	
CC[C@]1(C)CC[C@H]2[C@@H]1CC[C@H]1c3ccc(O)cc3CC[C@@H]12	4758243	ZWTRYGCMFXKIRO-UHZRXMQZSA-N	284.443	5.275	0	40	CKAB	
CC1=C(/C=C/C(C)=C\c2cc(C)cc(=O)o2)C(C)(C)CCC1	17140114	IDONGASDKGNTSU-LSHJULRISA-N	298.426	5.434	0	40	CKAB	in-vitro
CC[C@@H](C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1	37354781	NZTZGIPJEFOZSU-GOSISDBHSA-N	280.411	5.361	0	40	CKAB	
CC(C)CC1S[C@H](CC(C)C)N[C@@H](CC(C)C)S1	66331981	RQGPQWUKHADVPF-ZIAGYGMSSA-N	289.554	5.173	0	40	CKAB	endogenous,in-man
CCC(CC)C(=O)c1sc2ccc(Cl)cc2c1C	575362174	KYSJRFXPHPCVMT-UHFFFAOYSA-N	280.820	5.482	0	40	CKAB	
ClC12C[C@H]3C[C@@H](C1)CC(SCc1ccccc1)(C3)C2	162281	WHUUIKPSFCIYSK-RYTJFDOTSA-N	292.875	5.250	0	40	CKAB	
CCC[C@@H]1C=C(c2ccccc2)N=C(c2ccccc2)S1	2027978	VUGJNCSLINCGBV-QGZVFWFLSA-N	293.435	5.390	0	40	CKAB	
CC(C)CC[C@H](CCNC1CCC(C)CC1)c1ccco1	5203518	GLJNQSIDBZLUQA-LXPRWKDFSA-N	291.479	5.358	0	40	CKAB	
Cc1cc(Cl)ccc1C(=O)c1c(Cl)cccc1Cl	95916475	PZXJUNYDLKXFCV-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
c1cc2c(s1)C1(CCCCC1)c1sccc1CC2	480952	SYRBHAMKNYKFAW-UHFFFAOYSA-N	274.454	5.158	0	40	CKAB	
CCCCCC[C@@H](C)Oc1ccc(C(F)(F)F)cc1N	8702521	XSWBRYBLQQETKO-LLVKDONJSA-N	289.341	5.025	0	40	CKAB	
CC(C)(C)c1ccc(Nc2nc3ccccc3s2)cc1	20305688	UTCOYZVCZVEWMJ-UHFFFAOYSA-N	282.412	5.337	0	40	CKAB	
CCCCCC[PH](CCCC)(CCCC)CCCC	104361187	SXOVVXCBUBVHIX-UHFFFAOYSA-N	288.500	6.717	0	40	CKAB	
Nc1ccc2ccccc2c1CSc1ccc(Cl)cc1	1575398	XDSJROLEUVEQGQ-UHFFFAOYSA-N	299.826	5.368	0	40	CKAB	
CC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	16051585	GGYKPYDKXLHNTI-HSALFYBXSA-N	282.556	7.472	0	40	CKAB	in-vitro
Clc1cccc(CSc2cccc(Cl)c2)c1	95733534	ALXWLUXRJVFJSC-UHFFFAOYSA-N	269.196	5.286	0	40	CKAB	
Cc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1C	432078	JJLTUDLMUHMJPU-UHFFFAOYSA-N	298.386	5.310	0	40	CKAB	
ClC(Cl)=C1C(Cl)=C(Cl)C(Cl)=C1Cl	1672042	LPXVMSAWPWLKTH-UHFFFAOYSA-N	284.784	5.068	0	40	CKAB	
CCCn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21	5545420	ISUIXQFAUMJVQQ-FMIVXFBMSA-N	296.801	5.270	0	40	CKAB	
Cc1nc(N(c2ccccc2)c2ccccc2)sc1C	7785085	KRHJPTKMGLVHHD-UHFFFAOYSA-N	280.396	5.230	0	40	CKAB	
c1ccc2c(-c3nc4c(ccc5ccccc54)o3)cccc2c1	16545081	IPIGGVQFKPPQJI-UHFFFAOYSA-N	295.341	5.801	0	40	CKAB	
Cc1cc2nc(-c3ccc(C)c(Cl)c3)oc2cc1C	73639051	UZLQKHLWNQQPDL-UHFFFAOYSA-N	271.747	5.073	0	40	CKAB	
CCCCCCc1c(C)c2cc3c(C)coc3cc2oc1=O	2133865	UFIFLNMEUDLVCX-UHFFFAOYSA-N	298.382	5.279	0	40	CKAB	biogenic
CC(C)C[C@H](C)[C@@H](C)CC(C)(C)c1ccc(O)cc1	16575069	YCVMGVWHMUYRMQ-GJZGRUSLSA-N	262.437	5.378	0	40	CKAB	
Cc1cc2nc(-c3ccc(C(C)(C)C)cc3)oc2cc1C	73639619	JXMVIFNLYAQVSH-UHFFFAOYSA-N	279.383	5.409	0	40	CKAB	
Clc1ccc(-c2ccc3c4ccccc4cc-3o2)cc1	174442	XIMBDOBKNWPUOO-UHFFFAOYSA-N	278.738	5.858	0	40	CKAB	
Cc1ccc(Nc2c3c(nc4ccc(C)cc24)CCC3)cc1	1000487	CURVKWVCXQLHMD-UHFFFAOYSA-N	288.394	5.084	0	40	CKAB	
Clc1ccccc1-c1cccc(Cl)c1Cl	2007788	XVIZMMSINIOIQP-UHFFFAOYSA-N	257.547	5.314	0	40	CKAB	biogenic
C[C@H]1CC[C@@H]2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)C1	30729178	ZOCYLDVQMLRLSR-RGJFDMQWSA-N	290.491	5.026	0	40	CKAB	in-vitro
Cc1cc(C)c(C)c(C(=O)C[C@@H](C)CC(C)(C)C)c1C	37353652	ZBIYQXPJGCXHHI-GFCCVEGCSA-N	274.448	5.565	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc2ccccc2c1	165271075	PCBGFLFNOKUOJR-UHFFFAOYSA-N	254.373	5.239	0	40	CKAB	
C[Si](C)([C@@H]1C=Cc2ccccc21)[C@@H]1C=Cc2ccccc21	169743364	DXYTUIWIDDBVLU-WOJBJXKFSA-N	288.466	5.394	0	40	CKAB	
Cc1ccc(-c2cc3cc(Br)ccc3o2)cc1	196735305	UOMDGOUTYJZDAR-UHFFFAOYSA-N	287.156	5.171	0	40	CKAB	
Clc1ccc2oc(-c3c(Cl)cccc3Cl)nc2c1	216868851	YMVXWQSHNCEHFV-UHFFFAOYSA-N	298.556	5.455	0	40	CKAB	
CC/C(C)=C\CC/C(C)=C\COc1cccc(OC)c1	17022298	FEBHTWSYONBOCW-NVYPFSKLSA-N	274.404	5.157	0	40	CKAB	
Clc1ccccc1CSc1cccc2cccnc12	36131	PIOXPCGTWGQIDL-UHFFFAOYSA-N	285.799	5.181	0	40	CKAB	
CCOc1ccc(-c2nc3ccccc3s2)cc1Cl	6963982	CUWKXTJKHRUYSE-UHFFFAOYSA-N	289.787	5.015	0	40	CKAB	
Cc1ccc(NC(=O)c2ccccc2SC(C)C)c(C)c1	8498623	NDHZVTYYOPFHPL-UHFFFAOYSA-N	299.439	5.056	0	40	CKAB	
Clc1ccc2ccc(/C=C/c3cccs3)nc2c1	23053477	OCQYSSOPYRDOEW-BQYQJAHWSA-N	271.772	5.120	0	40	CKAB	
CCO[C@H]1Cc2cc(Cl)ccc2Sc2ccccc21	346233	KEJFVNRAXBWVRH-AWEZNQCLSA-N	290.815	5.125	0	40	CKAB	
FC(F)(F)c1ccc(C(F)(F)F)c(Cl)c1Cl	2540301	SSRCBZUCOIMMAS-UHFFFAOYSA-N	282.998	5.031	0	40	CKAB	
CCCCn1c(-c2ccc(C)cc2)cc2c1C[C@H](C)CC2=O	3135542	DNUNTIVWUSGPGI-HNNXBMFYSA-N	295.426	5.029	0	40	CKAB	
CC[C@H](C)CCCCCCCCCCCC(=O)OC	4556950	FRGDXZRZDAJTOU-INIZCTEOSA-N	270.457	5.497	0	40	CKAB	biogenic
CCCCc1ccc(N2Cc3cc(C)c(C)cc3C2)cc1	6318135	POORSQLSVFKAAG-UHFFFAOYSA-N	279.427	5.166	0	40	CKAB	
CCC1CCC(c2ccc(-c3ccc(F)cc3)cc2)CC1	66351964	XDMMLICZIBJWLM-UHFFFAOYSA-N	282.402	6.177	0	40	CKAB	
CCc1ccc(-c2nc3c(C)c(Cl)c(C)cc3o2)cc1	73642161	IGXHJBJQSUJLPR-UHFFFAOYSA-N	285.774	5.327	0	40	CKAB	
CCc1cc(C(=O)[C@@H](CC)c2ccccc2)ccc1Cl	575359140	RWUJNTPCCAGZLX-INIZCTEOSA-N	286.802	5.279	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1c(Cl)cccc1Cl	575360957	VVSDRTFOSATYHG-JTQLQIEISA-N	273.203	5.393	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(Br)cc1C	575362388	YIBBXPXYZTUQJG-GFCCVEGCSA-N	297.236	5.157	0	40	CKAB	
c1coc(-c2nc3ccccc3n2CCC2CCCCC2)c1	572360	OKSBXORIFLUDTL-UHFFFAOYSA-N	294.398	5.267	0	40	CKAB	
CC1=CC(C)(C)c2cc3c(cc21)C(C)(C)CCC3(C)C	1665905	LLUUQQLTIJCNIC-UHFFFAOYSA-N	268.444	5.730	0	40	CKAB	
Clc1cccc(-c2c(Cl)ccc(Cl)c2Cl)c1	2566925	WZNAMGYIQPAXDH-UHFFFAOYSA-N	291.992	5.967	0	40	CKAB	biogenic
Clc1ccc(-c2nc3cc(Cl)ccc3[nH]2)c(Cl)c1	43257985	KWBNAVOHQGGKRR-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C[C@]3(C)C[C@]12C[C@@H]3O	104831832	TWSHPGJIAXZUET-QBUATURESA-N	290.491	5.170	0	40	CKAB	
CC(C)(C)Oc1cccc2c1sc1ccccc12	480951	AATZRVGDITVESH-UHFFFAOYSA-N	256.370	5.232	0	40	CKAB	
Clc1ccc(/C=C/C2SCCCS2)c(Cl)c1	481690	FFUZGZZQOZAOEK-HWKANZROSA-N	291.268	5.203	0	40	CKAB	
Cc1ccc(-c2nn(C)c(-c3ccc(C)cc3)c2Cl)cc1	2733498	XBUHZCRMXZYSRD-UHFFFAOYSA-N	296.801	5.024	0	40	CKAB	
Cc1ccc(C(C)C)cc1Oc1ccc(Cl)cc1N	14629372	IJLDHUYXMMYSIL-UHFFFAOYSA-N	275.779	5.146	0	40	CKAB	
FC1(F)S[C@@H]2CCCCCCCCCC[C@@H]2C1(F)F	1640660	SNQYPOWAUMTABQ-NWDGAFQWSA-N	298.389	5.861	0	40	CKAB	
COc1ccc(/C=C/c2nc3cc(C)c(C)cc3s2)cc1	5559202	MFVOPKIQIOTWJZ-RMKNXTFCSA-N	295.407	5.092	0	40	CKAB	
CCOc1ccccc1CNc1ccc(Cl)c(Cl)c1	6965315	UUMAYFLMHVDENL-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
Cc1ccc(-c2nc(Nc3ccccc3)sc2C)cc1C	32158219	DRDHIJIVXZQJES-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
Cc1cccc(Cl)c1C(=O)c1cc(Cl)cc(Cl)c1	408602455	OCIBHVIPAPKIJI-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
CC[C@@H](c1ccc(C)cc1)[C@@H](CC)c1ccc(O)cc1	1664653	AUWUNEDFGHJFBH-OALUTQOASA-N	268.400	5.388	0	40	CKAB	biogenic,in-vitro
Cc1ccc(-c2csc(Nc3ccccc3)n2)c(C)c1	5379909	QJUHVNXEKLQHMT-UHFFFAOYSA-N	280.396	5.171	0	40	CKAB	
CC(C)c1ccc(-c2csc(-c3ccc(N)cc3)n2)cc1	11632147	LJXCDUFIBHFWIB-UHFFFAOYSA-N	294.423	5.183	0	40	CKAB	
CCCCC/C=C/C/C=C/CCC/C=C/CCC(=O)O	299888347	GBYGJIRFNOSAQJ-XPGKWADHSA-N	278.436	5.661	0	40	CKAB	
Clc1ccc(CNc2c(Cl)cccc2Cl)cc1	576193	MJWBTZKDFKVFEM-UHFFFAOYSA-N	286.589	5.259	0	40	CKAB	
Cc1ccc2nc(-c3cc4ccccc4s3)ccc2c1	1697172	YWLAGGHITPBGPN-UHFFFAOYSA-N	275.376	5.425	0	40	CKAB	
Fc1cccc(Cl)c1CSc1cccc(Cl)c1	95733521	HXEVIPAZZAPXMU-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
CC[C@H](C(=O)c1cccc(C(C)C)c1)c1ccccc1	575358650	XINVPVHBFXBDAS-SFHVURJKSA-N	266.384	5.187	0	40	CKAB	
CC(C)C(COC(=O)Nc1ccccc1)(C(C)C)C(C)C	1600039	DWGUEWACWNMIOF-UHFFFAOYSA-N	291.435	5.190	0	40	CKAB	
CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@@]1(C)C(=O)[C@]3(C)CC[C@]21C3	2111830	KQWRECMMRGLTCH-NSYSGPAISA-N	288.475	5.378	0	40	CKAB	
Cc1ccc(CSc2c(C)[nH]c3ccccc23)cc1	2718342	OINPITDPJHEJNH-UHFFFAOYSA-N	267.397	5.077	0	40	CKAB	
O=C1C[C@H](c2ccc(-c3ccccc3)cc2)Cc2ccccc21	6116738	AFIAHUCZUURHQW-HXUWFJFHSA-N	298.385	5.266	0	40	CKAB	
CC(C)c1ccc(C(=O)C[C@H](C)CC(C)(C)C)cc1	36819437	UWUJGWYJGNDMBE-AWEZNQCLSA-N	260.421	5.455	0	40	CKAB	
CC(C)[C@@H]1CC[C@H]2[C@H](CC[C@H]3[C@](C)(CN)CCC[C@]23C)C1	33904843	XFTYNVYVQAMCAC-XVMXLUHGSA-N	291.523	5.240	0	40	CKAB	
CC(C)C(C)(C)c1ccc(OC(=O)Nc2ccccc2)cc1	36358027	FYTWWHWKMWDUQB-UHFFFAOYSA-N	297.398	5.231	0	40	CKAB	
O=C(CCCCC1CCCCC1)c1ccncc1Cl	91677839	OCYKCLXZCFDIFW-UHFFFAOYSA-N	279.811	5.058	0	40	CKAB	
c1ccc(C2[C@H]3CC[C@H]2[C@@H]2CC[C@@H]3C2c2ccccc2)cc1	104291590	DTLPGBOSXDLGIE-APSUYMHHSA-N	288.434	5.620	0	40	CKAB	
Cc1ccc(CCSc2ccc(Cl)c(Cl)c2)nc1	502657	ZHEOYEIXWZREMV-UHFFFAOYSA-N	298.238	5.032	0	40	CKAB	
Cc1cc(C)cc(/C=C/c2ccc3ccccc3c2)c1	2077625	FZJWRLXNMPAXHE-BQYQJAHWSA-N	258.364	5.627	0	40	CKAB	
CCc1ccc(C(=O)Nc2ccccc2[C@@H](C)CC)cc1	2624077	YRVHSPKURRDFEQ-AWEZNQCLSA-N	281.399	5.015	0	40	CKAB	
CC(C)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1	4577860	MEFMGZYOEXIETJ-UHFFFAOYSA-N	295.426	5.360	0	40	CKAB	
C[N+]1=C(/C=C/c2ccc(Cl)cc2)C(C)(C)c2ccccc21	12583576	MXBPGNFEJZNWQR-JLHYYAGUSA-N	296.821	5.059	0	40	CKAB	
Cc1ccc(Nc2nc(-c3ccc(C)c(C)c3)cs2)cc1	63688	QSMSFLSNTLDRAI-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
Cc1cccc2[nH]c([C@@H](C)Oc3ccccc3C(C)C)nc12	16903928	PSMALWYFNKYYRB-CQSZACIVSA-N	294.398	5.135	0	40	CKAB	
CCCCCc1ccc(-c2ccc([C@H](C)O)cc2)cc1	34266281	OFGWKMWRSBMRDT-HNNXBMFYSA-N	268.400	5.140	0	40	CKAB	
c1ccc(CSc2ccc3ccccc3c2)cc1	1657321	QRQPUJRXMQTTLU-UHFFFAOYSA-N	250.366	5.132	0	40	CKAB	
Clc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1	12357668	SHAXFXZWVBCSPU-UHFFFAOYSA-N	289.165	5.051	0	40	CKAB	
C1=C2[C@@H]3CCCC[C@H]3OC3(CCCCC3)[C@@H]2CCC1	4027035	IMFLUMXQDKOHDN-GVDBMIGSSA-N	260.421	5.005	0	40	CKAB	biogenic
CC(C)(C)c1ccc(Oc2ccc(N)c(Cl)c2)cc1	4553959	ZYTBYMLOVAPNNS-UHFFFAOYSA-N	275.779	5.012	0	40	CKAB	
CC1=C[C@H](c2ccc(Cl)cc2)[C@@H](c2ccccc2)O1	5416389	YHVOCAQLKYHFHI-IAGOWNOFSA-N	270.759	5.099	0	40	CKAB	
CCN(C(=S)Nc1ccc(C(C)C)cc1)c1ccccc1	16211814	VASGBGPNKQUJBQ-UHFFFAOYSA-N	298.455	5.033	0	40	CKAB	
c1ccc([C@@H]2C3=C(CCCC3)Oc3ccccc32)cc1	2292496	MVNSVWXVRQNQLW-IBGZPJMESA-N	262.352	5.039	0	40	CKAB	
Clc1cc(Cl)c(Cl)c(-c2nc3ccccc3o2)c1	45919887	YZCKYQRMQMGVCZ-UHFFFAOYSA-N	298.556	5.455	0	40	CKAB	
CCC[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	85975009	CIGFWENQAXVDOM-PCCBWWKXSA-N	296.583	7.862	0	40	CKAB	in-vitro
C[C@@H](CC(=O)c1ccc(Cl)cc1F)CC(C)(C)C	229342458	FEWAZMAXHUFCDE-JTQLQIEISA-N	270.775	5.124	0	40	CKAB	
Cc1cc2c(cc1C)CSC(c1ccccc1)SC2	66929	HQRAPJHAYXQOFB-UHFFFAOYSA-N	286.465	5.482	0	40	CKAB	
Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1	178659	LVPRSVKWTVJMGG-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
Clc1ccc([C@@H]2Cc3ccccc3-c3ccccc32)cc1	2077492	UTJSQZFTHDDIPD-FQEVSTJZSA-N	290.793	5.695	0	40	CKAB	
Clc1ccc(C23CC4CC(CC(C4)C2)C3)cc1Cl	55107276	JMFFLPOTNRCUGX-UHFFFAOYSA-N	281.226	5.461	0	40	CKAB	
Cc1cc(C)cc(-c2nc3cc(-c4ccccc4)ccc3o2)c1	73639675	SNYMDPZEAFPVBH-UHFFFAOYSA-N	299.373	5.779	0	40	CKAB	
Clc1ccc(Cl)c(-c2nc3cc(Cl)ccc3[nH]2)c1	73639906	OWCPDOPSKYLPJT-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
Clc1ccc(OCc2cccc3ccccc23)cc1	7605129	MSJUAZIBIYNKPH-UHFFFAOYSA-N	268.743	5.072	0	40	CKAB	
Cc1ccccc1Nc1nc2ccc(Cl)cc2s1	89065129	TZWKIUDKJGXQRI-UHFFFAOYSA-N	274.776	5.002	0	40	CKAB	
Fc1cc(F)cc(SCc2ccc(F)c(Cl)c2)c1	95733637	XHDGZFHKPDATND-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
O=C(c1ccc(-c2ccccc2)c(F)c1)C1CCCCC1	575357601	NZMMUQSSZJNYNN-UHFFFAOYSA-N	282.358	5.256	0	40	CKAB	
CC(C)(C)c1ccc2[nH]c3c(c2c1)Cc1ccccc1-3	1009012	LIRWEVUPTUIDEB-UHFFFAOYSA-N	261.368	5.037	0	40	CKAB	
CC(C)CC[C@@H](CCN1CCCC1)c1ccc(Cl)cc1	6669380	QUYRHWTVTMXJSI-KRWDZBQOSA-N	293.882	5.346	0	40	CKAB	
CCCCC/C=C/C[C@@H]1O[C@@H]1CCCCCCCC(=O)O	15170088	FBUKMFOXMZRGRB-NGXUEJOTSA-N	296.451	5.096	0	40	CKAB	
CC(C)c1cccc(C(C)C)c1NC(=O)CC(C)(C)C	60390504	BBHDXQZYMIWASC-UHFFFAOYSA-N	275.436	5.308	0	40	CKAB	
CCCC[PH](CCCC)(CCCC)c1ccccc1	104387505	RYTDESBTOGFVQX-UHFFFAOYSA-N	280.436	5.462	0	40	CKAB	
C[C@H](CC(=O)c1ccccc1C(F)(F)F)CC(C)(C)C	165443200	SYCXKOPFBLTJED-LLVKDONJSA-N	286.337	5.351	0	40	CKAB	
CC1=Cc2c(cccc2-c2ccc(C(F)(F)F)cc2)C1	219737045	PUKJYACJWCJAKW-UHFFFAOYSA-N	274.285	5.332	0	40	CKAB	
CC(C)(C)c1cc(-c2csc(C(C)(C)C)c2)cs1	2172960	ACWBVRAIOWYPHZ-UHFFFAOYSA-N	278.486	6.072	0	40	CKAB	
COc1ccc2ccccc2c1CNc1cccc(C)c1C	314240514	IMQXFQPAHGQTAX-UHFFFAOYSA-N	291.394	5.077	0	40	CKAB	
CC(C)c1ccc(C(=O)c2cc(Cl)ccc2Cl)cc1	36961834	QTUAPIGEVZRUOA-UHFFFAOYSA-N	293.193	5.348	0	40	CKAB	
Cc1cc(C(=O)c2cccc3ccccc23)ccc1Cl	95916525	CLDXJSJUKLEWTO-UHFFFAOYSA-N	280.754	5.033	0	40	CKAB	
Cc1cc(C)c2oc(-c3ccc4c5c(cccc35)CC4)nc2c1	226295966	CLKJKCPXBOECCU-UHFFFAOYSA-N	299.373	5.363	0	40	CKAB	
CC(C)[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3[C@@](C)(CO)CCC[C@@]32C)C1	263584107	KBAYQFWFCOOCIC-BZIXAJQCSA-N	292.507	5.274	0	40	CKAB	
Cc1cc(C2CCCCC2)c(C)cc1C1CCCCC1	2273469	UAISPGNSPLPAJE-UHFFFAOYSA-N	270.460	6.399	0	40	CKAB	
CC(C)c1ccc(-n2c(-c3ccccc3)c[nH]c2=S)cc1	3415959	ZHFNZFKURMDVCR-UHFFFAOYSA-N	294.423	5.325	0	40	CKAB	
C1=C2[C@@H]3CCCC[C@@H]3O[C@H](c3ccccc3)[C@H]2CCC1	4023134	LPIUFHIVFBMKNS-CADBVGFASA-N	268.400	5.043	0	40	CKAB	biogenic
C1=C2[C@@H]3CCCC[C@@H]3O[C@@H](c3ccccc3)[C@H]2CCC1	4023135	LPIUFHIVFBMKNS-VJANTYMQSA-N	268.400	5.043	0	40	CKAB	biogenic
CCCCC/C=C/C/C=C\CCCCCCCC(=O)OC	13513313	WTTJVINHCBCLGX-LFOHPMNASA-N	294.479	5.973	0	40	CKAB	in-vitro
Cc1cccc2[nH]c([C@H](C)Oc3ccccc3C(C)C)nc12	16903926	PSMALWYFNKYYRB-AWEZNQCLSA-N	294.398	5.135	0	40	CKAB	
CCCC(CCC)C(=O)c1cccc(C(F)(F)F)c1	165241414	VAMKYXVLESRKOH-UHFFFAOYSA-N	272.310	5.105	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc2ccccc2c1	165264365	BIZNGFQDXONWFO-CQSZACIVSA-N	254.373	5.239	0	40	CKAB	
CCCCC/C=C/C/C=C\CCC/C=C/CCC(=O)O	299888346	GBYGJIRFNOSAQJ-BAFMBRFOSA-N	278.436	5.661	0	40	CKAB	
CC(C)[C@@H]1CC[C@@H](C)c2c(-c3ccc(Cl)cc3)n[nH]c21	387876	WLSAUEVETPUDTR-RISCZKNCSA-N	288.822	5.367	0	40	CKAB	
C[C@H](CC(=O)Nc1ccccc1C(C)(C)C)c1ccccc1	5443224	MDYLXPDJSIZEGE-OAHLLOKOSA-N	295.426	5.116	0	40	CKAB	
Clc1cccc2[nH]c(-c3cccc4ccccc34)nc12	20156733	RWUGMYFZYPCWDK-UHFFFAOYSA-N	278.742	5.037	0	40	CKAB	
CCCCc1ccc(C(=O)CCC2CCCC2)cc1	36940905	MPFIDCFVLWNWFT-UHFFFAOYSA-N	258.405	5.182	0	40	CKAB	
CC[C@H](C)c1ccc(Oc2ccc(N)cc2Cl)cc1	14630087	RKPJQUWWYQWUOE-NSHDSACASA-N	275.779	5.228	0	40	CKAB	
CC(C)c1ccc(Nc2ccc(C(C)C)cc2)cc1	34361445	HFPMNRKCIPGSNW-UHFFFAOYSA-N	253.389	5.677	0	40	CKAB	in-vitro
CCCCCCc1ccc(C(=O)CC(C)(C)C)cc1	575357361	DWENHPISDVEQIG-UHFFFAOYSA-N	260.421	5.428	0	40	CKAB	
Cc1ccc(SCc2ccc(C(C)(C)C)cc2)cc1	5942434	PCCRPTUMNDSBNY-UHFFFAOYSA-N	270.441	5.585	0	40	CKAB	
Clc1cccc(-c2nc3c(Cl)cccc3s2)c1	45920922	AJQAOHSDFYHBAR-UHFFFAOYSA-N	280.179	5.270	0	40	CKAB	
FC(F)(F)c1coc2c(OCc3ccccc3)cccc12	96105267	WROBUYYZYQGFAK-UHFFFAOYSA-N	292.256	5.031	0	40	CKAB	
CC(C)(C)c1ccc(Nc2csc3ccccc23)cc1	2113933553	SYXHSDIMPANNFX-UHFFFAOYSA-N	281.424	5.942	0	40	CKAB	
C[C@]12CCCC[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H]1CC[C@]2(C)O	4302975	YRLBWYBAALVUGC-GCNBINEPSA-N	290.491	5.170	0	40	CKAB	biogenic
Clc1cccc(-c2csc(Nc3ccccc3)n2)c1	67321845	NEKLZNGBSYOSBN-UHFFFAOYSA-N	286.787	5.207	0	40	CKAB	
Fc1ccc(CN(C2CCCCC2)C2CCCCC2)cc1	408582486	OKCCGBCJUKXITC-UHFFFAOYSA-N	289.438	5.293	0	40	CKAB	
C[N+]1=C(/C=C\c2ccccc2Cl)C(C)(C)c2ccccc21	8614630	HXECZOIPHDEMKR-SEYXRHQNSA-N	296.821	5.059	0	40	CKAB	
Cc1ccc(NCc2ccc(Cl)cc2Cl)c(C)c1	22153356	WWIIUZRDEYPOAR-UHFFFAOYSA-N	280.198	5.222	0	40	CKAB	
CC(C)[C@@H]1CC[C@@H]2[C@H](CC[C@H]3[C@](C)(CN)CCC[C@]23C)C1	33904841	XFTYNVYVQAMCAC-QONVVCGCSA-N	291.523	5.240	0	40	CKAB	
Clc1ccc(-c2nc3ccc(Cl)cc3s2)cc1	73638918	DTTKKOIURIVTMR-UHFFFAOYSA-N	280.179	5.270	0	40	CKAB	
c1ccc(C2=Nc3ccccc3N=C(c3ccccc3)C2)cc1	100225784	GIORJBTWCGPEFN-UHFFFAOYSA-N	296.373	5.332	0	40	CKAB	
Cc1ccc2oc(C(c3ccccc3)c3ccccc3)nc2c1	226236528	OUVCXBMFDXSWDO-UHFFFAOYSA-N	299.373	5.316	0	40	CKAB	
CC(C)[C@@H]1CC[C@@H]2[C@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)CO)C1	263584110	KBAYQFWFCOOCIC-YRYYUTHUSA-N	292.507	5.274	0	40	CKAB	
Cc1c(Cl)ccc2c(N[C@@H]3CCCC[C@@H]3C)ccnc12	145935	QMCWLUAXZSFFEV-XHDPSFHLSA-N	288.822	5.187	0	40	CKAB	
CCCC[C@@H](CC)CC[C@@H](CCC(CC)CC)OC=O	4429256	GAUMUXGXUUTDKB-QZTJIDSGSA-N	284.484	5.741	0	40	CKAB	
CC[C@H](C(=O)c1c(C)c(C)cc(C)c1C)c1ccccc1	37353681	GUHZBEMWFCTSFA-SFHVURJKSA-N	280.411	5.297	0	40	CKAB	
Cc1c(Cl)cccc1C(=O)c1c(Cl)cccc1Cl	95916368	DMGWQSRKCBMNLK-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
CCCC[C@H](CC)C(=O)c1c(C)ccc2ccccc12	160811600	KFBYBAVFUPKWQA-HNNXBMFYSA-N	268.400	5.547	0	40	CKAB	
C[C@@H](CC(=O)c1cccc(Cl)c1Cl)CC(C)(C)C	165281428	XUSBAACQCFCSET-JTQLQIEISA-N	287.230	5.639	0	40	CKAB	
Clc1ccccc1-c1cc(-c2cc3ccccc3o2)n[nH]1	216696053	HUOVMSFMBPKZGF-UHFFFAOYSA-N	294.741	5.143	0	40	CKAB	
Fc1ccc(-c2nc3c(ccc4ccccc43)o2)cc1Cl	57351637	GOBUOTMLFJZAGF-UHFFFAOYSA-N	297.716	5.441	0	40	CKAB	
CCCC/C=C\C=C\C=C\CCCCCCCC(=O)O	64219873	CUXYLFPMQMFGPL-WJTNUVGISA-N	278.436	5.661	0	40	CKAB	
Cc1c(Cl)cccc1-c1cccc(Br)c1	95730478	GXEJNQPYMBSXBS-UHFFFAOYSA-N	281.580	5.078	0	40	CKAB	
CC[C@H](C)NCc1ccc(-c2cc(Cl)ccc2Cl)o1	7524499	XUKHGZLQOTUOIE-JTQLQIEISA-N	298.213	5.142	0	40	CKAB	
Clc1ccc(Cl)c(NCc2cccc3[nH]ccc23)c1	15423578	SBSYSMFVPUSVRJ-UHFFFAOYSA-N	291.181	5.087	0	40	CKAB	
Cc1ccc2nc(-c3ccc(-c4ccccc4)cc3)oc2c1	34514207	VSGHHKWWMDCPKG-UHFFFAOYSA-N	285.346	5.470	0	40	CKAB	
CC(C)(C)c1ccc(C(=O)c2ccc(F)c(Cl)c2)cc1	43210038	VNDGIMUCCZSNNK-UHFFFAOYSA-N	290.765	5.008	0	40	CKAB	
Cc1cc(C)c2nc(-c3ccccc3Cl)sc2c1	73635549	SITLDXCQYCBIKP-UHFFFAOYSA-N	273.788	5.234	0	40	CKAB	
Clc1cccc(-c2cc3cc(Cl)ccc3o2)c1	196917380	VMTKFTBSCLTEGA-UHFFFAOYSA-N	263.123	5.407	0	40	CKAB	
CCCc1cc(=O)oc2cc(C)c3c(C(C)(C)C)coc3c12	489558	PKTWNKOQUNZIKA-UHFFFAOYSA-N	298.382	5.098	0	40	CKAB	biogenic
c1ccc2cc3c(cc2c1)Nc1cc2ccccc2cc1N3	1873125	WEZBHKGNUIINBQ-UHFFFAOYSA-N	282.346	5.794	0	40	CKAB	
CCCOc1ccc(CNc2ccc(C)c(Cl)c2)cc1	21011866	AOAOSXSPLWKNTM-UHFFFAOYSA-N	289.806	5.049	0	40	CKAB	
c1ccc(-c2cnn(-c3ccccc3)c2-c2ccccc2)cc1	26897364	GAAAZLAWPPVHHL-UHFFFAOYSA-N	296.373	5.206	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccc(CC(C)C)cc1	36941281	FNQODXDSWGMUMG-MRXNPFEDSA-N	260.421	5.284	0	40	CKAB	
CSc1ccc(C)c(C(=O)Nc2ccccc2C(C)C)c1	40050418	KDMNQPUMWQOPET-UHFFFAOYSA-N	299.439	5.093	0	40	CKAB	
CCCCC[C@H](CC)OC(=O)CCCCCC(C)C	59263940	RUTKMMVOGBZDPN-INIZCTEOSA-N	270.457	5.495	0	40	CKAB	
CCC(=O)[C@H]1CCC[C@H](C)[C@@H]2CC(C)(C)[C@@H]2/C=C/1C	104332663	ZVJGYVVAHKTCQM-OIUMRIDBSA-N	262.437	5.010	0	40	CKAB	
Cc1ccc(-c2nc3cc(C(C)C)ccc3o2)c(Cl)c1	6844380	XERHKXHHDFTSRG-UHFFFAOYSA-N	285.774	5.580	0	40	CKAB	
CC(C)c1ccc(NCc2ccccc2Cl)cc1	19990966	JWEGFFZZBJDWBX-UHFFFAOYSA-N	259.780	5.076	0	40	CKAB	
Cc1csc(S[C@H](C)c2ccc(F)c(Cl)c2)n1	59928549	GKFMBJCYEPVCAR-MRVPVSSYSA-N	287.812	5.097	0	40	CKAB	
Cc1cc(SC(C)(C)C)ncc1SC(C)(C)C	72223876	DIFFLYHJBKIOPI-UHFFFAOYSA-N	269.479	5.171	0	40	CKAB	
CC[C@H](c1ccccc1)N1CCC(Cc2ccccc2)CC1	95463552	FAYNYYCOLVAYBW-OAQYLSRUSA-N	293.454	5.092	0	40	CKAB	
CCCC[C@@H](CC)Cc1ccc(-c2cccs2)s1	98181478	KSSNHGRGVFLHGW-CYBMUJFWSA-N	278.486	6.236	0	40	CKAB	
Clc1ccc(-c2nc3cc(Cl)ccc3o2)c(Cl)c1	2741290	RGZZCXVHXIYGJF-UHFFFAOYSA-N	298.556	5.455	0	40	CKAB	
Cc1nc2ccc(Br)cc2c(Cl)c1C(C)C	71084758	SAJMCPZNZHKONB-UHFFFAOYSA-N	298.611	5.083	0	40	CKAB	
CC(C)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1	73639213	PABCWSRDSNDZPC-UHFFFAOYSA-N	287.362	5.771	0	40	CKAB	
Cc1ccccc1-c1nc2cc(-c3ccccc3)ccc2o1	73639671	HTFQSMPJDBJPAB-UHFFFAOYSA-N	285.346	5.470	0	40	CKAB	
CC[C@@H](C)c1ccc(NC(=O)c2cc(C)cc(C)c2)cc1	505923	VMYAQHHJQHFFTB-OAHLLOKOSA-N	281.399	5.069	0	40	CKAB	
C1CCC2(CC1)O[C@H]1CCCCC1=C1CCCC[C@H]12	1323009	HFAFSBSMYZFCGB-SJORKVTESA-N	260.421	5.149	0	40	CKAB	
COc1ccc(C(CC(C)(C)C)c2ccc(OC)cc2)cc1	1586428	LCWIHUXTYFPIDI-UHFFFAOYSA-N	298.426	5.272	0	40	CKAB	
Cc1ccc(C)c(-c2ccc(-c3ccccc3)cc2)c1	2556354	IWINXPPDFTVNKP-UHFFFAOYSA-N	258.364	5.637	0	40	CKAB	
Clc1ccccc1/C=C(\c1ccccc1)c1ccccn1	4707414	ZSEAQFOBTFUQGG-SAPNQHFASA-N	291.781	5.324	0	40	CKAB	
C(=C\c1ccc(-c2ccccc2)cc1)\c1ccccc1	104059609	RTCXQMFXAWOHKN-QXMHVHEDSA-N	256.348	5.524	0	40	CKAB	
CC(C)[C@@H]1CC[C@H](C)c2c(-c3ccc(Cl)cc3)n[nH]c21	387875	WLSAUEVETPUDTR-FZMZJTMJSA-N	288.822	5.367	0	40	CKAB	
C1=C2CCCCCCCCCCCC[C@]3(C1)C[C@H]3C2	71785833	LQQCBNPBMLKFRJ-MOPGFXCFSA-N	260.465	6.408	0	40	CKAB	
CCO[C@@H](CC)c1ccc(Br)c2ccccc12	85391229	AQMGCDLOSYNVLX-HNNXBMFYSA-N	293.204	5.090	0	40	CKAB	
C[C@H](c1ccc([C@H]2CC23CC3)o1)c1ccc([C@@H]2CC23CC3)o1	252370433	XWFQMXAWNXJJKT-ZSOGYDGISA-N	294.394	5.559	0	40	CKAB	biogenic
CSc1ccc(/C=C/c2nc3ccccc3s2)cc1	5130094	ULBYEVBLVISWPS-DHZHZOJOSA-N	283.421	5.189	0	40	CKAB	
Clc1ccccc1-c1nc2c(Cl)cccc2s1	45920914	MKVIWQWGSCDNHC-UHFFFAOYSA-N	280.179	5.270	0	40	CKAB	
O=C(O)c1ccc(C2CCC(CC3CCCC3)CC2)cc1	80053716	FCATZKVGHJZWKT-UHFFFAOYSA-N	286.415	5.239	0	40	CKAB	
CCCC[C@H](CC)COC(=O)c1ccc(C(C)C)cc1	1570943	WQWAZEBQJWDXPH-HNNXBMFYSA-N	276.420	5.183	0	40	CKAB	
CN(C=C(c1ccccc1)c1ccccc1)c1ccccc1	1634231	IGGFJLHPIHBIKU-UHFFFAOYSA-N	285.390	5.212	0	40	CKAB	
Cc1cccc(Nc2cc(C)c3cc(C)cc(C)c3n2)c1	41127811	QMCSJFUEGWQVLZ-UHFFFAOYSA-N	276.383	5.212	0	40	CKAB	
Cc1cccc(CSc2cccc3ccccc23)c1	409176351	LECHWVCALIUERG-UHFFFAOYSA-N	264.393	5.441	0	40	CKAB	
Cc1cccc2ccc(-c3cc4ccccc4s3)nc12	1697174	FDYXKVIOGKGBLX-UHFFFAOYSA-N	275.376	5.425	0	40	CKAB	
CCCCC[C@H](C)n1c(C)cc(=O)n1[C@H](C)CCCCC	1710527	QNFGKCOMHSCZKO-JKSUJKDBSA-N	294.483	5.241	0	40	CKAB	
Cc1cc2nc3c(nc2cc1C)-c1cccc2cccc-3c12	2173026	YTMCDQHLCOHJSN-UHFFFAOYSA-N	282.346	5.047	0	40	CKAB	
Cc1ccc2cc(C)c(Nc3ccc(C)c(Cl)c3)nc2c1	3217538	VKGAJAIBLRRTOZ-UHFFFAOYSA-N	296.801	5.557	0	40	CKAB	
Cc1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1	3953822	ZNNCXSVPJQOPBZ-UHFFFAOYSA-N	287.406	5.202	0	40	CKAB	in-vitro
COc1ccccc1N[C@H](C)c1ccc(Cl)cc1Cl	19989066	WUYWCWKOXFRVNA-SNVBAGLBSA-N	296.197	5.175	0	40	CKAB	
FC(F)(F)c1ccccc1-c1ccccc1C(F)(F)F	77011799	VBFVFTVNLQCICW-UHFFFAOYSA-N	290.206	5.391	0	40	CKAB	
Clc1ccc2nc(Nc3ccccc3Cl)sc2c1	89065133	YGWXCULKNJELOY-UHFFFAOYSA-N	295.194	5.347	0	40	CKAB	
Cc1c(Cl)cccc1C(=O)c1ccc(Cl)c(Cl)c1	95916367	JYOADZXFJSLPFN-UHFFFAOYSA-N	299.584	5.186	0	40	CKAB	
Cc1cc(C(=O)c2ccc(-c3ccccc3)cc2)ccc1F	95917020	OBHBBTCSMLPUES-UHFFFAOYSA-N	290.337	5.032	0	40	CKAB	
O=C(CCC1CCCC1)c1cc(Cl)cc(Cl)c1	304127570	ORTBXISMZYHYGD-UHFFFAOYSA-N	271.187	5.147	0	40	CKAB	
CC(C)c1ccccc1Nc1nc2ccccc2s1	3268206	NKOAAVFZUTYINQ-UHFFFAOYSA-N	268.385	5.163	0	40	CKAB	
CC/C(C)=C/CC/C(C)=C\COc1cccc(OC)c1	17022301	FEBHTWSYONBOCW-XEPJXJKASA-N	274.404	5.157	0	40	CKAB	
CC(C)C(C(C)C)C1c2ccccc2Nc2ccccc21	38337754	KETDZKLATNBHHO-UHFFFAOYSA-N	279.427	5.804	0	40	CKAB	
Clc1ccc2[nH]c(-c3cccc(Cl)c3Cl)nc2c1	70238373	SAFAIYYJWJYVJK-UHFFFAOYSA-N	297.572	5.190	0	40	CKAB	
CCCCCc1cccc2c1sc1ccccc12	2583648	FIHJPTBZXKXFJK-UHFFFAOYSA-N	254.398	5.787	0	40	CKAB	
CCCCC/C=C\C[C@@H]1O[C@H]1CCCCCCCC(=O)O	8860473	FBUKMFOXMZRGRB-CJWPDFJNSA-N	296.451	5.096	0	40	CKAB	endogenous,in-man
CC(C)c1ncc(-c2ccccc2)cc1-c1ccccc1	13214367	GCZUVRTWMZZZFI-UHFFFAOYSA-N	273.379	5.539	0	40	CKAB	
Cc1cc([C@H]2C[C@@H]3CC[C@H]2C3)c(O)c([C@H]2C[C@H]3CC[C@@H]2C3)c1	18102655	AXOHAQBXUBUNOQ-IZPLOLCNSA-N	296.454	5.508	0	40	CKAB	
c1ccc(-c2cc3c(-c4ccccc4)onc3s2)cc1	36636066	IPWOGWKVCWSZEQ-UHFFFAOYSA-N	277.348	5.223	0	40	CKAB	
Cc1ccc(-c2nc3c(Cl)ccc(Cl)c3[nH]2)cc1C	73634632	TZGANPWDDMBBAX-UHFFFAOYSA-N	291.181	5.154	0	40	CKAB	
O=C(c1ccc(Cl)c(Cl)c1)C1CCCCCC1	95919496	SWLCYAAQKICFER-UHFFFAOYSA-N	271.187	5.147	0	40	CKAB	
CCCCC(=C/C(C)(C)C)/C(=C\C(C)(C)C)CCCC	104134392	XPVCHOAMYULMRI-IQRFGFHNSA-N	278.524	7.312	0	40	CKAB	
C[C@@]12CC[C@@H]3[C@@H](CC[C@@]4(C)CCC[C@H]34)[C@]1(C)CC[C@@H](O)C2	253617604	XQLKZBNXYQOCOG-IRIQXGSBSA-N	290.491	5.170	0	40	CKAB	
C1=C2[C@H]3CCCC[C@H]3OC3(CCCCC3)[C@@H]2CCC1	4027037	IMFLUMXQDKOHDN-BRWVUGGUSA-N	260.421	5.005	0	40	CKAB	biogenic
CC(C)c1cccc(C(C)C)c1NC(=O)C[C@@H]1C=CCC1	12979967	GJHYRASLGHYINB-OAHLLOKOSA-N	285.431	5.228	0	40	CKAB	
CCC1=C(CC)/C(=C/c2[nH]c(C)c(CC)c2CC)N=C1C	25726550	WJMAPEBPHCMVIV-ODLFYWEKSA-N	284.447	5.380	0	40	CKAB	
C[C@@H](CC(=O)c1cc(Cl)ccc1Cl)CC(C)(C)C	37378090	FQASUKCIEKXPNE-JTQLQIEISA-N	287.230	5.639	0	40	CKAB	
FC(F)=C(/C=C/c1ccc(F)cc1)c1ccccc1	66055356	QPTWUBXPZMLNQH-DHZHZOJOSA-N	260.258	5.147	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1cccc2ccccc12	79903995	SEFPTOYSCWVCHJ-CQSZACIVSA-N	254.373	5.239	0	40	CKAB	
C[C@@H](O)c1cc(Cl)ccc1Sc1ccccc1Cl	346833	GKJYEUCFUVBYJO-SECBINFHSA-N	299.222	5.198	0	40	CKAB	
Nc1ccccc1/C=C/C=C1c2ccccc2-c2ccccc21	1696182	DUYFIEWIZAGPNS-VQHVLOKHSA-N	295.385	5.394	0	40	CKAB	
c1ccc(-c2ccc(-c3cnc(-c4ccncc4)o3)cc2)cc1	3149767	QXPDXRXGNFGEIH-UHFFFAOYSA-N	298.345	5.071	0	40	CKAB	
CC(C)c1ccc([C@@H](O)c2ccc(Cl)c(Cl)c2)cc1	109712292	GBZNONXJQSMLOH-MRXNPFEDSA-N	295.209	5.199	0	40	CKAB	
c1ccc(-c2[nH]c(-c3ccccc3)c3ccccc23)cc1	1581182	YWCJNTKODUBZBV-UHFFFAOYSA-N	269.347	5.502	0	40	CKAB	
C[C@@H](CC(=O)c1ccc(Cl)c(Cl)c1)CC(C)(C)C	37377415	RHTGPPITPXCUEW-JTQLQIEISA-N	287.230	5.639	0	40	CKAB	
CCC[C@H]1CC[C@H](CCC2CCC(=O)CC2)CC1	100035284	OLRRTAGESHHXPY-GASCZTMLSA-N	250.426	5.132	0	40	CKAB	
CCCCC/C=C/C/C=C/CCC/C=C\CCC(=O)O	216063693	GBYGJIRFNOSAQJ-OLSATILNSA-N	278.436	5.661	0	40	CKAB	
CCCCCCSc1ccc(Br)s1	585656282	UMPBYQMDFBJIKD-UHFFFAOYSA-N	279.268	5.183	0	40	CKAB	
CC[C@H](C)c1ccc(O)c([C@H](C)c2ccccc2)c1	1627620	QJNBIFRUSFIANU-UONOGXRCSA-N	254.373	5.058	0	40	CKAB	
CCCCCC1CCC(C2CCC(C(=O)O)CC2)CC1	2022829	VRPANQODGRNWRV-UHFFFAOYSA-N	280.452	5.264	0	40	CKAB	
CCCCCCc1ccc(-c2ccc(CC)cc2)nc1	2066339	WGERGRIUVKHJPQ-UHFFFAOYSA-N	267.416	5.434	0	40	CKAB	
CC[C@H](C)CCCCCCCCCCCCC(=O)OC	4556943	AOAFVSVYRSUDBN-KRWDZBQOSA-N	284.484	5.887	0	40	CKAB	biogenic,in-vitro
CC(C)n1c(-c2ccccc2)cs/c1=N\c1ccccc1	5123982	JBSMNIUXRLXEEH-HNENSFHCSA-N	294.423	5.030	0	40	CKAB	
Cc1cc(C)c(NCc2ccc(C(C)C)cc2)c(C)c1	19737723	ZKPAFMPLGRRAPB-UHFFFAOYSA-N	267.416	5.347	0	40	CKAB	
Cc1ccc2oc(C)c(-c3ccc(Cl)cc3)c2c1	495157	MWQSSUHYVBTJRL-UHFFFAOYSA-N	256.732	5.370	0	40	CKAB	
C[C@]1(c2ccccc2)C(Cl)(Cl)[C@]1(C)c1ccccc1	345378	VTZAYOTUZADAOF-HZPDHXFCSA-N	291.221	5.090	0	40	CKAB	
Cc1ccc(Oc2ncnc3sccc23)c(C(C)(C)C)c1	3440163	URGACSKVVGZZCJ-UHFFFAOYSA-N	298.411	5.090	0	40	CKAB	
CCCCc1ccc(NCc2ccc(C(C)C)cc2)cc1	22152265	MXNXWDNAFLSCDX-UHFFFAOYSA-N	281.443	5.765	0	40	CKAB	
Clc1ccccc1C(Cl)(Cl)c1ccccc1	77285674	PHRLCYSMTGTXMM-UHFFFAOYSA-N	271.574	5.019	0	40	CKAB	in-vitro
CCC[C@@H]1CC[C@H](c2ccc(C(C)=O)cc2)C[C@@H]1C	4697380	KPXFTNFBQNEVAT-JOQOYGCGSA-N	258.405	5.209	0	40	CKAB	
Cc1ccc(C)c(NC[C@H](C)Oc2ccc(C(C)C)cc2)c1	19737790	VAHXVKDRUNFGQL-KRWDZBQOSA-N	297.442	5.306	0	40	CKAB	
Cc1ccc(C(=O)c2ccc(-c3ccccc3)cc2)cc1F	95916032	LQMKQEQAVIRUJW-UHFFFAOYSA-N	290.337	5.032	0	40	CKAB	
C[C@H]1[C@@H](B[C@H]2C[C@H]3C[C@@H]([C@H]2C)C3(C)C)C[C@H]2C[C@@H]1C2(C)C	299803643	KBGJOMVTAXYPAG-MSGXSSGNSA-N	286.312	5.404	0	40	CKAB	
CCCCOc1ccc(/C=C/c2ccc(CCC)cn2)cc1	6349785	CMJVIJSPIPEIEX-YRNVUSSQSA-N	295.426	5.383	0	40	CKAB	
Nc1ccccc1/C=C\C=C1c2ccccc2-c2ccccc21	17326629	DUYFIEWIZAGPNS-CLFYSBASSA-N	295.385	5.394	0	40	CKAB	
Clc1ccc(SCNc2cccc(Cl)c2)cc1	1688784	ODAKXDROHXBMDU-UHFFFAOYSA-N	284.211	5.155	0	40	CKAB	
CCC(=O)[C@H]1CCC[C@H](C)[C@@H]2CC(C)(C)[C@@H]2/C=C\1C	5498027	ZVJGYVVAHKTCQM-UJAHQLLLSA-N	262.437	5.010	0	40	CKAB	
COc1c(Br)cc(C(C)(C)C)cc1C(C)(C)C	34550609	TWDKREJUVZHQFJ-UHFFFAOYSA-N	299.252	5.053	0	40	CKAB	
C[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]3CC[C@@H]2C1	118927009	JIXJERAZNZMBBM-RGJFDMQWSA-N	290.491	5.026	0	40	CKAB	
CC[C@@H](C(=O)c1ccc2ccccc2c1)c1ccccc1	165263982	VBDRSUUQSMQQSP-LJQANCHMSA-N	274.363	5.216	0	40	CKAB	
CC/C(=C(/CC)c1ccc(OC)cc1)c1ccc(O)cc1	1747889	CKMDPZMWUZDKAI-VHEBQXMUSA-N	282.383	5.132	0	40	CKAB	in-vitro
Cc1cccc2c1N[C@H](c1ccc(Cl)cc1)C[C@H]2C	4063389	QHOSFXPJZQQGHV-WBMJQRKESA-N	271.791	5.309	0	40	CKAB	
CCCCCC(=O)O[C@@H](C)CC[C@@H](CC)CCCC	4410493	IDDUNDCVJUHAPS-HOTGVXAUSA-N	270.457	5.495	0	40	CKAB	
CC(=O)c1ccccc1Cc1cccc2c(Cl)cccc12	5064727	ANBBVSAUXNVZFA-UHFFFAOYSA-N	294.781	5.287	0	40	CKAB	
CCCCCCN(CCCCCC)C(=O)CCCC	5461901	JMPFRSTVOKJKHS-UHFFFAOYSA-N	269.473	5.166	0	40	CKAB	
Clc1ccc(-c2ccc(CNc3ccccc3)o2)cc1	20157636	WVQAZHAKXRDZNT-UHFFFAOYSA-N	283.758	5.212	0	40	CKAB	
CC[C@@H](C(=O)c1cccc(C)c1Cl)c1ccccc1	575361490	KDQLKWXYSRDKMJ-CQSZACIVSA-N	272.775	5.025	0	40	CKAB	
CCCC[C@H](CC)CC[C@@H](C)OC(=O)C(CC)CC	1570939	VEGMYPBDNNIYGI-CABCVRRESA-N	270.457	5.351	0	40	CKAB	
CCCCCCN(CCCCCC)[C@H]1C=CCCC1	2022259	LWSLPUXZXYRMMZ-SFHVURJKSA-N	265.485	5.558	0	40	CKAB	
Cc1ccc(C(C)C)cc1Oc1c(N)cccc1Cl	14629248	YZNDQVYTAXJJOA-UHFFFAOYSA-N	275.779	5.146	0	40	CKAB	
c1ccc(-c2ccc3oc(-c4ccccc4)nc3c2)cc1	40542351	ZGTVPPJHDVQXEB-UHFFFAOYSA-N	271.319	5.162	0	40	CKAB	
Cc1ccc(-c2nc3cc(Cl)c(C)cc3[nH]2)cc1Cl	73639009	XNGGLQYTUAWULG-UHFFFAOYSA-N	291.181	5.154	0	40	CKAB	
CC[C@@H](C)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1	261508233	QQPMLXCCQIYYCA-CYBMUJFWSA-N	276.464	5.804	0	40	CKAB	
c1ccc(CP(Cc2ccccc2)c2ccccc2)cc1	1705906	OEWPHFZOEADETA-UHFFFAOYSA-N	290.346	5.194	0	40	CKAB	
CCCCCCN(CCCCCC)[C@@H]1C=CCCC1	4901011	LWSLPUXZXYRMMZ-GOSISDBHSA-N	265.485	5.558	0	40	CKAB	
CCCCC/C(=C\c1ccccc1)C1OCC(C)(C)CO1	17301958	PZYMPXDDJHUQSD-GHRIWEEISA-N	288.431	5.049	0	40	CKAB	
c1ccc2c(c1)CCc1sccc1C2=C1CCSCC1	346407	VKBFNAKOLXTVRJ-UHFFFAOYSA-N	298.476	5.176	0	40	CKAB	
Cc1ccc([C@H]2C[C@@H](C)Sc3ccccc3N2)cc1	361696	JYJZQCRQHSLSGM-CZUORRHYSA-N	269.413	5.033	0	40	CKAB	
Cc1ccc(Nc2nc(-c3ccc(C)cc3)cs2)cc1	408560	BPNQWBMUKAUKIW-UHFFFAOYSA-N	280.396	5.171	0	40	CKAB	
CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C	4215863	AOXRBFRFYPMWLR-XGXHKTLJSA-N	288.475	5.090	0	40	CKAB	investigational
CC(C)[C@H]1CC[C@@H]2[C@H](CC[C@H]3[C@](C)(CN)CCC[C@]23C)C1	33904842	XFTYNVYVQAMCAC-JBKQDOAHSA-N	291.523	5.240	0	40	CKAB	
C1C[C@H]2C[C@@H]([C@H]3C[C@H]4CC[C@H]5CC[C@@H]3[C@H]54)[C@H]3CC[C@H]1[C@@H]23	71785684	CQRFEJAMJYVOIJ-IKBAZAEKSA-N	270.460	5.131	0	40	CKAB	
O=C(CCCCCC1CCCCC1)OCc1ccccc1	1566590	FSAKNPWXTLCJDU-UHFFFAOYSA-N	288.431	5.261	0	40	CKAB	
C1=C(c2ccccc2)CC(c2ccc(-c3ccccc3)cc2)=C1	1687889	IEAALGCWKBRTIN-UHFFFAOYSA-N	294.397	6.224	0	40	CKAB	
COc1ccc2ccccc2c1CNC(C)(C)CC(C)(C)C	6857332	MISDLUOJEXJGTN-UHFFFAOYSA-N	299.458	5.153	0	40	CKAB	
CC[C@@H](C(=O)c1ccc(C(C)C)cc1)c1ccccc1	36819424	RVWUMZXFIRVGGC-GOSISDBHSA-N	266.384	5.187	0	40	CKAB	
c1ccc(C2[C@H]3CC[C@H]2[C@H]2CC[C@@H]3C2c2ccccc2)cc1	104291586	DTLPGBOSXDLGIE-QVDOUUDMSA-N	288.434	5.620	0	40	CKAB	
Cc1cc(Cl)ccc1Nc1nc2ccccc2s1	149101604	JBJVETPDEOGTRG-UHFFFAOYSA-N	274.776	5.002	0	40	CKAB	
Cc1cc(C)c(C(=O)Nc2c(C)cccc2C(C)C)cc1C	225643978	DCAVVCLOKWSEJQ-UHFFFAOYSA-N	295.426	5.296	0	40	CKAB	
Cc1ccc(C(=O)Nc2cccc3ccccc23)cc1Cl	409054366	VEMLRVWOFLKTBC-UHFFFAOYSA-N	295.769	5.054	0	40	CKAB	
CCC(c1ccccc1)(c1ccccc1)C(C)(C)C	1708236	BFJQSCBHQWBOIW-UHFFFAOYSA-N	252.401	5.429	0	40	CKAB	
CC(C)(C)P(=O)(Cc1ccccc1)C(C)(C)C	4949078	GBGZRVXCDVWQPJ-UHFFFAOYSA-N	252.338	5.147	0	40	CKAB	
CC(C)(C)CC(C)(C)NC/C=C/c1ccc(Cl)cc1	6857324	BATTVYQXHZAECV-VOTSOKGWSA-N	279.855	5.158	0	40	CKAB	
Cc1cc(C)c2nc(Nc3ccc(F)cc3F)cc(C)c2c1	41127798	WIDAHVCTXZZJAY-UHFFFAOYSA-N	298.336	5.182	0	40	CKAB	
Cc1cc2nc(-c3ccc(Cl)c(Cl)c3)oc2cc1C	73639973	ALBCLCHELNBKBZ-UHFFFAOYSA-N	292.165	5.418	0	40	CKAB	
Fc1cc(F)cc(SCc2ccc(Cl)cc2F)c1	95733642	MQTUOAGOMQGHCR-UHFFFAOYSA-N	288.721	5.050	0	40	CKAB	
COc1cc(C)cc(OC)c1C/C=C(\C)CCC=C(C)C	952844688	IZXKCEUPZYAGKC-XNTDXEJSSA-N	288.431	5.247	0	40	CKAB	biogenic,in-vitro
CCc1ccc(C(=O)Nc2ccc([C@@H](C)CC)cc2)cc1	6306912	QMEPAHMFJNTBOL-AWEZNQCLSA-N	281.399	5.015	0	40	CKAB	
Cc1ccc(-c2n[nH]c(-c3ccc(C)c(C)c3)c2C)cc1C	12357709	JPPWLHKGHGFYLP-UHFFFAOYSA-N	290.410	5.286	0	40	CKAB	
C1=C2C3=C(CCCC3)O[C@H](c3ccccc3)[C@H]2CCC1	2255654	VAAOWVYBKWEBFT-PKOBYXMFSA-N	266.384	5.313	0	40	CKAB	
CC1=C[C@H](c2ccc(Cl)cc2)[C@H](c2ccccc2)O1	5416386	YHVOCAQLKYHFHI-SJORKVTESA-N	270.759	5.099	0	40	CKAB	
c1ccc2c(CNC3CCCCCCC3)cccc2c1	7521948	ZMLAWJQAAKLLAV-UHFFFAOYSA-N	267.416	5.042	0	40	CKAB	
CC[C@H](C)CCCCCCCCCCCCCCC(=O)O	14592564	PCGKIWPTIJPQHI-SFHVURJKSA-N	298.511	6.579	0	40	CKAB	endogenous,in-man
Cc1ccc(C23C[C@H]4C[C@H](CC(C)(C4)C2)C3)cc1C	50073175	WCIQLDCYOJBDMZ-CCZBSFLLSA-N	254.417	5.161	0	40	CKAB	
Cc1ccc2c(c1C)CC[C@@H]1[C@@H]2CC[C@H]2CCCC[C@@]21C	68562563	AIBYDQVULQUSCX-OTNPHJDUSA-N	282.471	5.940	0	40	CKAB	
Cc1cccc2nc(-c3ccc(Cl)c(Cl)c3)oc12	73639966	CKXDWNMTSNXDFG-UHFFFAOYSA-N	278.138	5.110	0	40	CKAB	
CC/C=C\CCCCCCCCCCOC(C)=O	5190075	YJINQJFQLQIYHX-PLNGDYQASA-N	254.414	5.027	0	40	CKAB	in-vitro
CC(C)(C)CC(C)(C)NCc1ccccc1C(F)(F)F	6857433	ZVERFBXBGQBGAX-UHFFFAOYSA-N	287.369	5.010	0	40	CKAB	
CCc1ccc(NC(=S)Nc2cccc(C(C)C)c2)cc1	16243497	CPACMAZEEMZENF-UHFFFAOYSA-N	298.455	5.181	0	40	CKAB	
Fc1cc(Cl)ccc1CSc1ccc(Cl)cc1	95733480	DCRWNNNGKCPPNY-UHFFFAOYSA-N	287.186	5.425	0	40	CKAB	
CCCCCCc1ccc(C(=O)C2CCCC2)cc1	575357300	AALCSHGCNHANFN-UHFFFAOYSA-N	258.405	5.182	0	40	CKAB	
CC[C@H](C)/N=c1\cc(-c2ccccc2)oc2ccc(C)cc12	1916632	BJPCLUFRROGZTC-OBAOGOGRSA-N	291.394	5.107	0	40	CKAB	
CC[C@@H](C)c1ccc(NC(=O)[C@H](CC)c2ccccc2)cc1	2790429	MPJXOZUFSFXOCY-DNVCBOLYSA-N	295.426	5.332	0	40	CKAB	
Cc1ccc(C(C)C)c(O[C@H](C)c2nc3ccccc3[nH]2)c1	33004165	ZELFBPKVPXRZRT-CQSZACIVSA-N	294.398	5.135	0	40	CKAB	
CC(C)(C)c1ccc2c(c1)[nH]c1cc(C(C)(C)C)ccc12	39233370	YAWXNJICXSLGGQ-UHFFFAOYSA-N	279.427	5.916	0	40	CKAB	
C1=CC2=C(c3ccccc3)S[C@H](c3ccccc3)[C@@H]2C=C1	95862905	DIBPUWUGPYTJPK-IEBWSBKVSA-N	288.415	5.628	0	40	CKAB	
CCCC[C@@H](CC)C(=O)c1ccccc1-c1ccccc1	575357498	HGPDFYPZZZWTRJ-MRXNPFEDSA-N	280.411	5.753	0	40	CKAB	
CCCc1cc(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12	489530	ODCYLCYNFJYAKW-UHFFFAOYSA-N	298.382	5.098	0	40	CKAB	biogenic
CC(C)(C)c1ccc(Sc2ncnc3ccccc23)cc1	1692343	APMRIGRDYNDPRM-UHFFFAOYSA-N	294.423	5.079	0	40	CKAB	
CC[C@H](C(=O)c1ccc(Cl)c(Cl)c1)c1ccccc1	37377450	MHMVRXNPYACVDF-ZDUSSCGKSA-N	293.193	5.370	0	40	CKAB	
Cc1cccc(-c2nc3c(C)c(Cl)c(C)cc3o2)c1	62541707	NWAJDJMGSWCBDO-UHFFFAOYSA-N	271.747	5.073	0	40	CKAB	
CC12[C@H]3CC(C[C@H]31)[C@@]2(C)CC[C@]1(C)C2C[C@H]3[C@@H](C2)C31C	98175181	LZOMLKUFFPIQPT-LACYSTDWSA-N	270.460	5.131	0	40	CKAB	
CC(C)c1ccc(OC(=O)c2ccc(C(C)(C)C)cc2)cc1	1018090	AYACDTQYRJUPOB-UHFFFAOYSA-N	296.410	5.327	0	40	CKAB	
CC[C@H](Oc1ccccc1)c1nc2ccccc2n1C(C)C	7343675	CSWSARUSOKSQDQ-SFHVURJKSA-N	294.398	5.147	0	40	CKAB	
C(=C\SCc1ccccc1)\SCc1ccccc1	16955277	RZVCNFNSLCXUMM-QXMHVHEDSA-N	272.438	5.324	0	40	CKAB	
CCC[C@@H](C)n1c(/C=C/c2ccco2)nc2ccccc21	76556460	QGSJKMAFBXFQLK-GCZGRYASSA-N	280.371	5.161	0	40	CKAB	
CC1(C)CCC[C@@]2(C)[C@H]1CC[C@@]1(C)C(=O)[C@@]3(C)CC[C@]21C3	100761388	KQWRECMMRGLTCH-HVRBKMHZSA-N	288.475	5.378	0	40	CKAB	biogenic
CC1=CC(C)(C)Nc2cc(Oc3ccccc3)ccc21	199742241	WNIHMKZFGIGKAC-UHFFFAOYSA-N	265.356	5.086	0	40	CKAB	
CCc1ccc2oc(-c3ccc(Cl)c(C)c3)nc2c1	216733757	RFBNSKWBQXTYAF-UHFFFAOYSA-N	271.747	5.019	0	40	CKAB	
C[C@@H](CC(=O)c1ccc(OC(C)(C)C)cc1)CC(C)(C)C	575357381	BNNJSHYDRYHXKG-AWEZNQCLSA-N	290.447	5.509	0	40	CKAB	
CCC[C@H]1O[C@@H](c2ccc(C(C)C)cc2)OC[C@H]1CC	4429876	BKNVHKFSURYFHJ-OLMNPRSZSA-N	276.420	5.050	0	40	CKAB	
CCCCCc1nc2ccccc2n1Cc1ccc(C)cc1	13063050	DVMUXYYARSIRRD-UHFFFAOYSA-N	292.426	5.126	0	40	CKAB	
CC(C)c1ccccc1NCc1cccc(Cl)c1	19738323	ABGJTBQYJDVVBJ-UHFFFAOYSA-N	259.780	5.076	0	40	CKAB	
Clc1cccc(Nc2ccnc3ccc(Cl)cc23)c1	32605095	MGUNEPPDJIJOGM-UHFFFAOYSA-N	289.165	5.285	0	40	CKAB	
Cc1ccc(C(=O)[C@H](C)c2ccc(CC(C)C)cc2)s1	165846	VTNXPNVFBNHJNW-CQSZACIVSA-N	286.440	5.241	0	40	CKAB	
CCCCc1ccc(C(=O)c2cccc3ccccc23)cc1	95916138	YXCOZYRXWGAFBG-UHFFFAOYSA-N	288.390	5.413	0	40	CKAB	
CCCCC[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1	100003434	KDVKBFMGDZIYON-XLLXOSNRSA-N	278.524	6.980	0	40	CKAB	
CCCC(CCC)C(=O)c1ccc(C)cc1Cl	575361627	ZXWCDOADIUMDCP-UHFFFAOYSA-N	252.785	5.048	0	40	CKAB	
Cc1ccc(-c2csc(Nc3cccc(C)c3C)n2)cc1	64534	XIBYZPJQLWONIH-UHFFFAOYSA-N	294.423	5.479	0	40	CKAB	
Clc1ccc2nc(/C=C\c3ccccc3)ccc2c1	4824505	SHCUVDPXLDXGCP-TWGQIWQCSA-N	265.743	5.059	0	40	CKAB	
Cc1ccc2c(c1)nc(-c1ccccc1)n2Cc1ccccc1	9191604	FTIWILVRIJVJKZ-UHFFFAOYSA-N	298.389	5.060	0	40	CKAB	
CCCCCCC(=O)c1cc(Cl)cc(Cl)c1	95916675	ZTEFIAFRTBGYRO-UHFFFAOYSA-N	259.176	5.147	0	40	CKAB	
Cc1ccc2nc(C)cc(Nc3ccc(Cl)cc3)c2c1	5593299	BVAORUZIVFNZSW-UHFFFAOYSA-N	282.774	5.249	0	40	CKAB	
CCOc1ccc(Cl)cc1CNc1ccc(Cl)cc1	6595882	UDNWMWCHIPUPMK-UHFFFAOYSA-N	296.197	5.004	0	40	CKAB	
CC(C)CCC[C@H](C)CC[C@@H]1C[C@@H](C)CC[C@@H]1C	95887522	XHVBQPDSEXIKTL-XLAORIBOSA-N	252.486	6.301	0	40	CKAB	
CCC[C@H]1CC[C@H]([C@@H](C)CCCc2ccccc2)CC1	299803608	GQDOULCFWNBECG-BJLQDIEVSA-N	272.476	6.252	0	40	CKAB	
CCC(C)(C)C(=O)c1ccc(OCc2ccccc2)cc1C	382696103	KSMZBGSJLVJLBJ-UHFFFAOYSA-N	296.410	5.193	0	40	CKAB	
CC(C)(C)c1cc2cccnc2n1Cc1cccc(Cl)c1	1402663	IELAQAWKOGSVIV-UHFFFAOYSA-N	298.817	5.036	0	40	CKAB	
C[C@@H]1c2ccc3ccccc3c2C(=O)c2cccc(Cl)c21	1621313	NFSADZVYAHNTPD-LLVKDONJSA-N	292.765	5.189	0	40	CKAB	
CC(C)(C)COP(OCC(C)(C)C)OCC(C)(C)C	1765090	VEKIRWDIEAVDHT-UHFFFAOYSA-N	292.400	5.401	0	40	CKAB	
c1ccc(-c2c[nH]c3c(-c4ccccc4)cccc23)cc1	13844577	AKRCUHYVPPBBAP-UHFFFAOYSA-N	269.347	5.502	0	40	CKAB	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)S	83259487	MRWIWHXMSXPOJL-NCZFFCEISA-N	280.477	5.642	0	40	CKAB	
CC/C=C\C/C=C\C/C=C/C/C=C\CCCCC(=O)O	169290547	JIWBIWFOSCKQMA-KMDMWTCTSA-N	276.420	5.437	0	40	CKAB	
CC[C@@H](C)CCCCCCCCCCCCCC(=O)O	4556918	MAFSBQRWNXDTRK-QGZVFWFLSA-N	284.484	6.188	0	40	CKAB	biogenic
CC[C@](C)(O)CC/C=C(\C)CC/C=C(/C)CCC=C(C)C	38655889	SAHYANTVORDRQI-TWOUZSEPSA-N	292.507	6.347	0	40	CKAB	
CCCC(=O)O[C@@H](C)CC[C@H]1[C@@H](C(C)C)C[C@@H](CC)[C@H]1C	4783332	LICMODCSGGQGMQ-YYWYGQEZSA-N	296.495	5.453	0	40	CKAB	
Cc1cccc2c(-c3ccccc3)c(Cc3ccccc3)[nH]c12	1675789	IYIWBHFXMFTRFH-UHFFFAOYSA-N	297.401	5.734	0	40	CKAB	
CC[C@H](C(=O)c1ccc(C)cc1Cl)c1ccccc1	575361477	JGOFMBPMHSRENE-AWEZNQCLSA-N	272.775	5.025	0	40	CKAB	
CC(C)CC1[C@@](C)(c2ccccc2)C[C@]1(C)c1ccccc1	1596202	QQSAMJORKJIDEW-FGZHOGPDSA-N	292.466	5.968	0	40	CKAB	
Cc1oc2c(c(C)cc3oc(=S)c4c(c32)CCC4)c1C	11865532	YKVWQOIFPXNFKO-UHFFFAOYSA-N	284.380	5.322	0	40	CKAB