smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@H]1CCC[C@H](C[C@@H](C(=O)O)c2ccccc2)C1	218128384	VNZWBYVUSPBWDS-VNHYZAJKSA-N	246.350	4.071	0	30	BIAC	
CCC(=O)CC[C@@H]1C(C)=CCCC1(C)C	5768064	KUZMAEUMYSXKOU-CYBMUJFWSA-N	208.345	4.128	0	30	BIAC	
Cc1nc(-c2ccc(Cl)c(Cl)c2)cs1	113779	RZBGTQNHRGFFFI-UHFFFAOYSA-N	244.146	4.425	0	30	BIAC	
CCN(Cc1ccccc1)c1ccc(N=O)cc1	198625406	CMGGWRMSLJLLCZ-UHFFFAOYSA-N	240.306	4.111	0	30	BIAC	
Cn1c([C@@H]2C=CCCC2)cc2ccccc21	34160850	NHFOWAPYDJKUSA-GFCCVEGCSA-N	211.308	4.002	0	30	BIAC	
CC(C)=CC(=O)OCC[C@H](C)CCCC(C)C	5758703	FMHDHJRLIKZTQX-CQSZACIVSA-N	240.387	4.348	0	30	BIAC	
CO[C@H]1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@H]13	38648369	CAASAEIMOLBQBR-QCQGSNGOSA-N	236.399	4.264	0	30	BIAC	
CCCc1cc(-c2ccncc2)ccc1Cl	5139224	WSCHPDCSJWIBDS-UHFFFAOYSA-N	231.726	4.355	0	30	BIAC	
CC/C(=C\SC)O/C(=C/SC)CC	223634409	OSMCEKOMGFMREJ-FIFLTTCUSA-N	218.387	4.232	0	30	BIAC	
CCO[C@H](C)/C=C/[C@H]1C(C)=CCCC1(C)C	135971013	OBPLZLQGJGRDSL-HOQBHHMFSA-N	222.372	4.350	0	30	BIAC	
C1=C2/CC[C@@]23COC[C@@H]3CCCCCCC/1	104966068	QMQOUTVLZITRGI-VBUBNCOFSA-N	220.356	4.084	0	30	BIAC	
CC(C)c1cscc1NC(=O)OC(C)(C)C	133007855	XRYGHDPOINDJFS-UHFFFAOYSA-N	241.356	4.219	0	30	BIAC	
C[C@@H]1COC2(CCCCCCCCCCC2)O1	6031256	HDCUPDJOTUNHOM-CQSZACIVSA-N	240.387	4.423	0	30	BIAC	
Cc1nc(-c2ccc(C(F)(F)F)cc2)cs1	113817	VHSDTHIRJGRETH-UHFFFAOYSA-N	243.253	4.137	0	30	BIAC	
CC1=C(C/C(C)=C(\C)C=O)C(C)(C)CCC1	33753893	CQCCAGSSRPAZNY-OUKQBFOZSA-N	220.356	4.438	0	30	BIAC	
CC1(C)OCC[C@@H]2C[C@@H]3CCCC[C@H]3C[C@@H]21	256441008	LASFLQOBUGTTCJ-FQUUOJAGSA-N	222.372	4.018	0	30	BIAC	
Cc1cc2ccc(Cl)c(C)c2nc1Cl	20271048	IRUZMQBGFICXJN-UHFFFAOYSA-N	226.106	4.158	0	30	BIAC	
CC1(C)CCO[C@@H]2[C@@H]3CCCC[C@@H]3[C@@]2(C)C1	238790528	FBVVORSCLMYLCQ-QVHKTLOISA-N	222.372	4.018	0	30	BIAC	
Cl/C=C(\Cl)C(Cl)=C(Cl)Cl	111494751	LMCCPYJNBKRUNQ-UPHRSURJSA-N	226.317	4.191	0	30	BIAC	
CC1=CC[C@@H]2[C@H]([C@@H]3[C@H](C)CC[C@@H]13)C2(C)C	138823205	DJAYTQZJAJXFDU-XVIXHAIJSA-N	204.357	4.271	0	30	BIAC	endogenous,in-man
COC(=O)/C=C(C)/C=C/C=C(/C)CCC=C(C)C	1081084612	IQSWSJHDVVBQLC-PQHLEAJOSA-N	248.366	4.355	0	30	BIAC	
CC[C@@H](C)CN(C[C@H](C)CC)C[C@H](C)CC	606506361	JZFBJRHPXVDQIM-RBSFLKMASA-N	227.436	4.427	0	30	BIAC	
CCCC[C@H](CCC)c1ccccc1O	33506362	RBSPWYFBQCZMNZ-LBPRGKRZSA-N	206.329	4.466	0	30	BIAC	
FC(F)c1cccc(Br)c1Cl	146504620	LXADXSDHQFLVCL-UHFFFAOYSA-N	241.462	4.040	0	30	BIAC	
CCCCCCOc1ccc(OCC)cc1	2576969	MWIZWOMGGAKSLB-UHFFFAOYSA-N	222.328	4.044	0	30	BIAC	in-vitro
CC[C@@H](CCCC[C@@H](CC)SC)OC	32219764	CETCQZRWHPBUBX-NWDGAFQWSA-N	218.406	4.113	0	30	BIAC	
CC(=O)c1ccc2cc(C(C)C)ccc2c1	2585509	OLUWJUQTHLYMKJ-UHFFFAOYSA-N	212.292	4.166	0	30	BIAC	
CC[C@@H](C)c1cc(Br)ccc1S	604934444	GGWITEOATJYLIP-SSDOTTSWSA-N	245.185	4.251	0	30	BIAC	
Cc1cccc2c1[C@@H](C)c1ccccc1O2	113670785	ZUANWCRGAGIBLD-NSHDSACASA-N	210.276	4.253	0	30	BIAC	
CC(C)(C)Oc1cccc2ccccc12	5353813	CQTPIJQVFIVEGT-UHFFFAOYSA-N	200.281	4.017	0	30	BIAC	
CC(C)Sc1cccnc1SC(C)C	196564352	UZERHCZCJOQIBU-UHFFFAOYSA-N	227.398	4.083	0	30	BIAC	
Clc1ccc2c(c1)NC=CC1=C2CCC=C1	201149928	QKINVOHDBKGPHN-UHFFFAOYSA-N	229.710	4.383	0	30	BIAC	
CCCC[C@H](CC)C(=O)O[C@H](C)CC(C)C	33608546	YUSDQWVZOMAKLP-OLZOCXBDSA-N	228.376	4.181	0	30	BIAC	
CCCCCC[C@@H](C)[C@H]1CCCCC1=O	113935732	BQMQNEXTTHKHPQ-CHWSQXEVSA-N	210.361	4.352	0	30	BIAC	
CC(C)CCC[C@H]1CC[C@@](C)(C(=O)O)CC1	261506607	HARNFRANZLWZKO-XBXGTLAGSA-N	226.360	4.094	0	30	BIAC	
CCCCCC[C@@H](C)OC(=O)C[C@@H]1C=CCC1	5820411	DGKKEXMAGIKVTE-ZIAGYGMSSA-N	238.371	4.245	0	30	BIAC	
CCc1ccc2cc(CC)c(Cl)nc2c1	32099703	UTJQLFRKAJNEQE-UHFFFAOYSA-N	219.715	4.013	0	30	BIAC	
CCCCCCC(=O)OC/C=C/c1ccccc1	32165119	HVSYFKKRNSYXHZ-FMIVXFBMSA-N	246.350	4.213	0	30	BIAC	
COc1ccc(Cl)cc1Oc1ccccc1	90548146	LUGVFGQTSFBDHY-UHFFFAOYSA-N	234.682	4.141	0	30	BIAC	
CC1(C)CC[C@@H]1c1ccc(Br)cc1	139925123	OAGXPUVMNXAEAB-LLVKDONJSA-N	239.156	4.353	0	30	BIAC	
CC[C@@H](C1=CCCC=C1)c1cc(C)ccc1O	35569912	OWJQQFPCMHZNQN-AWEZNQCLSA-N	228.335	4.471	0	30	BIAC	
C[C@@H]1C[C@H]([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CCC1=O	256082843	CGSMXRDFGNFLPX-MNLSVMLLSA-N	248.410	4.454	0	30	BIAC	
Cc1ccc(Cc2nc(C(C)(C)C)cs2)cc1	167700	RTIGVXMGWCQVQA-UHFFFAOYSA-N	245.391	4.340	0	30	BIAC	
C[C@H](N)c1ccc(-c2ccccc2Cl)cc1	20391303	JEQCMWNOMJIIEJ-JTQLQIEISA-N	231.726	4.027	0	30	BIAC	
Fc1ccc(-c2nc3ccccc3o2)c(Cl)c1	102159584	RGQRLFNVLJIPJT-UHFFFAOYSA-N	247.656	4.287	0	30	BIAC	
O=C(O)CCCCCCC[C@@H]1C=CCCC1	114723222	DJQMMWKAWXTEJA-CYBMUJFWSA-N	224.344	4.158	0	30	BIAC	
CCCC[C@H](C)N(CCCC)CCCC	199521786	WMJSFJJSJHUGOW-AWEZNQCLSA-N	213.409	4.467	0	30	BIAC	
Clc1ccc(Cl)c2c3c([nH]c12)CCCC3	21304578	FJECQIBJKRZFMN-UHFFFAOYSA-N	240.133	4.354	0	30	BIAC	
C/C(=C\C[C@H]1OC1=O)CC/C=C(\C)CC(C)C	33843102	NLGGJCYNOGWSAE-KMTBYPKKSA-N	236.355	4.021	0	30	BIAC	
C=Cc1cccc2c3ccccc3n(CC)c12	118135817	OWWXMYJVBWPIJA-UHFFFAOYSA-N	221.303	4.457	0	30	BIAC	
CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C	198418760	FGHREPYEIHRUKM-ZOBORPQBSA-N	240.387	4.037	0	30	BIAC	in-vitro
c1ccc([C@@H]2CCC[C@@H](c3ccccc3)N2)cc1	39369314	RIZNREVBQZUGTM-IRXDYDNUSA-N	237.346	4.243	0	30	BIAC	
CC[C@H](CC(C)(C)C1CCCCC1)OC(C)=O	5925550	JWMMZKLKENBFEY-CQSZACIVSA-N	240.387	4.325	0	30	BIAC	
N#[N+]c1ccc(Nc2ccc([N+]#N)cc2)cc1	5161939	XOWWNDKUOUQJOC-UHFFFAOYSA-N	223.239	4.399	0	30	BIAC	
CCC[C@H](O)[C@H](C)[C@@H](C)[C@H](C)C(C)(C)C	267326338	JTSNBGFCLZFXNB-NDBYEHHHSA-N	214.393	4.102	0	30	BIAC	
CC1=CCCC(C)(C)[C@H]1/C=C/C(=O)C(C)C	5766974	BFKQQVWLWQKHFZ-XEHSLEBBSA-N	220.356	4.150	0	30	BIAC	
Fc1ccc(C=Cc2onc3ccccc23)cc1	2265279153	STTYQDVAHLNHRP-UHFFFAOYSA-N	239.249	4.137	0	30	BIAC	
CC[C@H](C)C(=O)OCC[C@@H](C)CCC=C(C)C	33608960	VLUIZCDJJSDSKM-KBPBESRZSA-N	240.387	4.348	0	30	BIAC	
C[C@H]1COC2(CCC(C(C)(C)C)CC2)C1	38648397	FHNJABUFDVGIFH-LKSINWNRSA-N	210.361	4.018	0	30	BIAC	
CC1(C)CC(C)(C)c2cc(Cl)c(O)cc21	5762159	PMWJZWDTSSMFEP-UHFFFAOYSA-N	224.731	4.005	0	30	BIAC	
CC/C=C/C=C\CCCCCCCCO	28631424	ZKCFLTTYWFSLDK-ICWBMWKASA-N	210.361	4.232	0	30	BIAC	
CCO[C@@H](C)/C=C/[C@H]1C(C)=CCCC1(C)C	135970976	OBPLZLQGJGRDSL-KYXFNPKGSA-N	222.372	4.350	0	30	BIAC	
CCC[C@H](C)CCCCC[C@H](C)C(=O)OC	141669069	WNNNNJOPCSUOIZ-STQMWFEESA-N	228.376	4.182	0	30	BIAC	
CCCC[C@@H](CC)COC(=O)[C@H]1CC=CCC1	5821798	OOBVOBFENTULJB-KGLIPLIRSA-N	238.371	4.102	0	30	BIAC	
CCCN1Cc2ccccc2-c2ccccc2C1	5834216	ICTNMQZODOQNGI-UHFFFAOYSA-N	237.346	4.079	0	30	BIAC	
c1ccc([C@H]2CCc3ccccc3S2)cc1	5934448	NRYGFMAOIPXXBW-OAHLLOKOSA-N	226.344	4.466	0	30	BIAC	
COCOC1CCCCCCCCCCC1	5997898	HPTIDIPGIUCQFC-UHFFFAOYSA-N	228.376	4.280	0	30	BIAC	
CC(C)n1nc(C(C)(C)C)cc1C(C)(C)C	112942	FNSGHCNXPGVXNX-UHFFFAOYSA-N	222.376	4.059	0	30	BIAC	
O=C(Sc1ccccc1)c1ccc(Cl)cc1	361482	OFQMTTINDMBGFA-UHFFFAOYSA-N	248.734	4.273	0	30	BIAC	
CC[C@@H](CCCC[C@H](CC)SC)OC	32219766	CETCQZRWHPBUBX-RYUDHWBXSA-N	218.406	4.113	0	30	BIAC	
C[C@@H]1CCCCCCCCCCC(=O)C1	33605103	CVMWCRDXSQGRSJ-CYBMUJFWSA-N	210.361	4.496	0	30	BIAC	biogenic,in-vitro
Clc1ccc2c(Cl)cnc(Cl)c2c1	60175245	ZKOCWDCPANZRPS-UHFFFAOYSA-N	232.497	4.195	0	30	BIAC	
C=CC(=O)NCCCCCCCCCC(C)C	98090631	RDHPGEGGMJVPLB-UHFFFAOYSA-N	239.403	4.065	0	30	BIAC	
C[C@H]1CCCC[C@@H]1c1ccc([C@@H](C)C(=O)O)cc1	38418475	DXKIKFNSKJTQBC-ZOWXZIJZSA-N	246.350	4.168	0	30	BIAC	in-man
Fc1ccc2c(Cl)nc(C(F)(F)F)cc2c1	720548494	RLTYSUXWIGULKW-UHFFFAOYSA-N	249.594	4.046	0	30	BIAC	
CC(=O)O/C(C)=C\C=C1\C(C)=CCCC1(C)C	35653267	GNXFMTBIUUZXCR-RXAUVDRZSA-N	234.339	4.146	0	30	BIAC	in-vitro
CC1(C)CCO[C@@H]2[C@@H]3CCCC[C@@H]3[C@]2(C)C1	38646975	FBVVORSCLMYLCQ-COMQUAJESA-N	222.372	4.018	0	30	BIAC	
Clc1cccc(-c2csc(Cl)n2)c1	61714237	MZINUHPMEAOXAO-UHFFFAOYSA-N	230.119	4.117	0	30	BIAC	
CCOC1=C[C@H]2C(C)(C)CCC[C@@]2(C)C=C1	39098875	NOUYMBIGCGFQHM-ZFWWWQNUSA-N	220.356	4.309	0	30	BIAC	
CC(C)=CCC[C@@]1(C)C=Cc2cc(O)ccc2O1	5158784	CEZCHPFUKBTQGN-INIZCTEOSA-N	244.334	4.303	0	30	BIAC	biogenic
CC1=CC[C@H](CC[C@@H](C)C[C@H](C)CO)C1(C)C	263584267	OEEATFVPGMIOBV-IPYPFGDCSA-N	238.415	4.414	0	30	BIAC	
CCOc1ccc(Nc2ccc(N=O)cc2)cc1	5139914	LXBAWWNQZINHOY-UHFFFAOYSA-N	242.278	4.227	0	30	BIAC	
CC(C)c1c[nH]c2ccc(Br)cc12	38875124	FBNRLQRIMLEPOY-UHFFFAOYSA-N	238.128	4.054	0	30	BIAC	
CCCC(=O)OC[C@@H](C)CCCCC(C)C	33637618	IACQBEPHJZDBPN-ZDUSSCGKSA-N	228.376	4.182	0	30	BIAC	
CCCCCC[C@H](C)[C@@H]1CCCCC1=O	113935730	BQMQNEXTTHKHPQ-STQMWFEESA-N	210.361	4.352	0	30	BIAC	
CCCCOC(=O)C1CCC(C(C)(C)C)CC1	33608207	JAJKHHAYOBZFSU-UHFFFAOYSA-N	240.387	4.182	0	30	BIAC	
CCCC(=O)C(c1ccccc1)c1ccccc1	21991028	IERSZKXOIWQGDR-UHFFFAOYSA-N	238.330	4.188	0	30	BIAC	
CC(C)[C@H]1CC=C(C[C@@H]2CCCC2=O)CC1	5761192	CACFYQYLLIRCQK-KBPBESRZSA-N	220.356	4.128	0	30	BIAC	
CC(=O)Nc1ccc2c(c1)sc1ccccc12	5160867	KPOVNLZGDMDGIK-UHFFFAOYSA-N	241.315	4.013	0	30	BIAC	
COCCOC1CCCCCCCCCCC1	5997857	ZVBSFYUMDOTFAC-UHFFFAOYSA-N	242.403	4.323	0	30	BIAC	
CCc1cc2ccc(Cl)c(C)c2nc1Cl	32099694	KNASWJLQCCKJNK-UHFFFAOYSA-N	240.133	4.412	0	30	BIAC	
COc1ccc(Nc2ccc(Cl)cc2)cc1	22003863	ZVRIJYYXBYPVTJ-UHFFFAOYSA-N	233.698	4.092	0	30	BIAC	
C=C/C=C\CCCCCCCCOC(C)=O	15146088	ARPQLVHCERGNAB-PLNGDYQASA-N	224.344	4.022	0	30	BIAC	
CN(C/C=C/Cl)Cc1cccc2ccccc12	22012948	IPIOOPDWWWBYPQ-BJMVGYQFSA-N	245.753	4.024	0	30	BIAC	
COc1ccc(-c2c[nH]c(-c3ccccc3)c2)cc1	38313892	KNKIAJCZNZNYJO-UHFFFAOYSA-N	249.313	4.357	0	30	BIAC	
CC1C(c2ccccc2)=C1c1ccccc1	59301957	LQDUGRBUJLDSTP-UHFFFAOYSA-N	206.288	4.247	0	30	BIAC	
CC[C@H](C)C(=O)OCC[C@H](C)CCC=C(C)C	33608963	VLUIZCDJJSDSKM-KGLIPLIRSA-N	240.387	4.348	0	30	BIAC	
COC(OC)[C@H]1CCC=C(CCCC(C)C)C1	33607326	UOVNYMFTJCAJIT-AWEZNQCLSA-N	240.387	4.158	0	30	BIAC	
CCCC[C@@H](CC)COc1ccsc1	34303418	VYKRLIYPHRWOEN-LLVKDONJSA-N	212.358	4.343	0	30	BIAC	
CC(=O)[C@@H](c1ccccc1)c1ccc(Cl)cc1	35635749	HPHDIGRPTJQBIS-HNNXBMFYSA-N	244.721	4.061	0	30	BIAC	
CC1=CCCC(C)(C)/C1=C\C[C@H](C)C[O]	604970681	RPCZZLHKDWKIBP-LFTLCWSBSA-N	207.337	4.136	0	30	BIAC	
ClC(Cl)(Cl)/C=C/c1ccccc1	90476949	NUDSHVLUIKPZLF-VOTSOKGWSA-N	221.514	4.070	0	30	BIAC	
Fc1ccc(-c2ccc(Cl)cc2)cc1	59975223	GWGSGYOPKPVAPW-UHFFFAOYSA-N	206.647	4.146	0	30	BIAC	
c1ccc2c(-n3ncc4ccccc43)cccc2c1	21988152	OZHRVMCMZIGALE-UHFFFAOYSA-N	244.297	4.179	0	30	BIAC	
CC[C@H](O)CCC[C@@H](C)CCCC(C)C	33611435	FRUDUNOMFKEQDI-KBPBESRZSA-N	214.393	4.390	0	30	BIAC	
CCCCC(=O)CCCCC(=O)CCCC	32230120	WNCYTRCYINWVAN-UHFFFAOYSA-N	226.360	4.065	0	30	BIAC	
CC(C)[C@@H]1CCC[C@@H](C(C)(C)C[C@H](C)O)C1	238790805	IQXYUFKOYXBUEK-BFHYXJOUSA-N	226.404	4.246	0	30	BIAC	
CC[C@H](C)c1cccc(O)c1[C@H](C)CC	38612140	ROOPEIGRBDVOKP-WDEREUQCSA-N	206.329	4.419	0	30	BIAC	
CC(C)c1cccc(-c2cccc(C(=O)O)c2)c1	34884470	YJPTVPYUFCTIJU-UHFFFAOYSA-N	240.302	4.175	0	30	BIAC	
Cc1cc(C)c(Nc2ccccc2)c(C)c1	21999275	GBBQZSGRWMPLLF-UHFFFAOYSA-N	211.308	4.355	0	30	BIAC	
OCCCCCc1ccc(-c2ccccc2)cc1	2525172	GKFQLFNRJVCOFP-UHFFFAOYSA-N	240.346	4.059	0	30	BIAC	
CC(C)c1ccc(Br)cc1Cl	118841546	UDRVPKVLWXZFFW-UHFFFAOYSA-N	233.536	4.226	0	30	BIAC	
Cc1ccccc1Oc1cc(Cl)ccc1C=O	139674606	QRONQWUEDGYTKF-UHFFFAOYSA-N	246.693	4.253	0	30	BIAC	
CCCC[C@H](CC)COC(=O)[C@H]1CC=CCC1	5822118	OOBVOBFENTULJB-KBPBESRZSA-N	238.371	4.102	0	30	BIAC	
Oc1ccc(-c2cc(Cl)ccc2Cl)cc1	2521528	BTORSXCJJIWNIS-UHFFFAOYSA-N	239.101	4.366	0	30	BIAC	biogenic,in-vitro
CCN(CC)C/C=C(\C)CCCC(C)C	38613998	SWXVCCTXGINQIB-SDNWHVSQSA-N	211.393	4.101	0	30	BIAC	
CC(C)Oc1ccc([C@H]2CC2(Cl)Cl)cc1	5760998	WGMNKUNLCDITTI-LLVKDONJSA-N	245.149	4.135	0	30	BIAC	
CN(Sc1ccccc1)Sc1ccccc1	5965783	KMCFEXNDAKVDBN-UHFFFAOYSA-N	247.388	4.333	0	30	BIAC	
c1ccc2[nH]c(Cc3cc4ccccc4[nH]3)cc2c1	28710091	TWJAXIHBWPVMIR-UHFFFAOYSA-N	246.313	4.240	0	30	BIAC	
C/C=C/CCCCCCCCCOC(C)=O	2169543	JARZGLPTLYDJAG-ONEGZZNKSA-N	226.360	4.246	0	30	BIAC	
CC(=O)[C@@H](C)CC[C@@H](C)CCC=C(C)C	33605118	WDQFBJRBQPVFJZ-STQMWFEESA-N	210.361	4.374	0	30	BIAC	
C[C@@H]1[C@H]2C[C@@H](C[C@H]2C2CCC(=O)CC2)C1(C)C	256083197	JDCNLAJKUCCOHO-BQPHKTIFSA-N	234.383	4.064	0	30	BIAC	
Cc1cc(C(=O)O)c(Cl)c(-c2ccccc2)c1	85472027	KEISJDPSAOZZRR-UHFFFAOYSA-N	246.693	4.014	0	30	BIAC	
CCC[C@@H](C)C(C)(C)c1ccc(O)cc1	90416205	RJMVWHDIOMDTHL-LLVKDONJSA-N	206.329	4.106	0	30	BIAC	
CC(C)CCCCCc1ccccc1O	34286874	NFAOATPOYUWEHM-UHFFFAOYSA-N	206.329	4.151	0	30	BIAC	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](Cc1ccccn1)C2	111897642	XNJSUSZCIUSQHU-XEZPLFJOSA-N	229.367	4.087	0	30	BIAC	
CC(=O)O[C@]1(C)CCCC[C@@H]1C1CCCCC1	38633242	BFMHEASWINLVIZ-HUUCEWRRSA-N	238.371	4.079	0	30	BIAC	
c1ccc(-n2c3ccccc3c3ncccc32)cc1	200034096	NGQWQTGGMORPSA-UHFFFAOYSA-N	244.297	4.179	0	30	BIAC	in-vitro
CC(=O)C(c1ccc(C)cc1)c1ccc(C)cc1	78973935	JPSZHJGDZGCIPT-UHFFFAOYSA-N	238.330	4.024	0	30	BIAC	
Fc1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1	70262547	YCNTXDWHPFFCMH-UHFFFAOYSA-N	246.672	4.022	0	30	BIAC	
CC(C)[C@@H]1CC=C(C[C@H]2CCCC2=O)CC1	5761420	CACFYQYLLIRCQK-ZIAGYGMSSA-N	220.356	4.128	0	30	BIAC	
CC[C@H](C)CN(C[C@H](C)CC)C[C@H](C)CC	34266353	JZFBJRHPXVDQIM-KFWWJZLASA-N	227.436	4.427	0	30	BIAC	
C#Cc1ccc(Oc2ccc(Cl)cc2)cc1	149666314	MJFLSSGXQNECJC-UHFFFAOYSA-N	228.678	4.114	0	30	BIAC	
Cc1cc(Cl)c2ccc(C)c(Cl)c2n1	300858402	IOLYOWOVBMQQNY-UHFFFAOYSA-N	226.106	4.158	0	30	BIAC	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NCc1ccccc1	13467897	QVMPHRHVMPNHQF-OIISXLGYSA-N	245.410	4.237	0	30	BIAC	
CCOP(=O)(OCC)C1=CC(C)(C)CCC1	141025457	VOXBHFSWAJKQSL-UHFFFAOYSA-N	246.287	4.347	0	30	BIAC	
C1=C2/CC[C@]23COC[C@@H]3CCCCCCC/1	33955224	QMQOUTVLZITRGI-ROWADEJNSA-N	220.356	4.084	0	30	BIAC	
CCCCCOC(C)(C)OCCCCC	5512861	NWYYISOYSZWERS-UHFFFAOYSA-N	216.365	4.136	0	30	BIAC	
C=C=C(c1ccccc1)c1ccccc1C	106489006	XXNQZUUHBUOONH-UHFFFAOYSA-N	206.288	4.212	0	30	BIAC	
NCc1cccc(Oc2cccc3ccccc23)c1	69329845	UZWDZWMJQXCASD-UHFFFAOYSA-N	249.313	4.091	0	30	BIAC	in-vitro
CCCCCC[C@H](C)[C@H]1CCCCC1=O	113935734	BQMQNEXTTHKHPQ-QWHCGFSZSA-N	210.361	4.352	0	30	BIAC	
C1CCCCCC2(CCCCC1)OCCO2	1845864	BMFLFTKDKRUVMF-UHFFFAOYSA-N	226.360	4.034	0	30	BIAC	
CC(C)CCC[C@H](C)CCOC(=O)C(C)C	33606073	ZQSQUDUOKZGSMF-ZDUSSCGKSA-N	228.376	4.038	0	30	BIAC	
CC(=O)[C@@H]1CC[C@]2(C)[C@@H]3CC(C)(C)[C@H]3CC[C@]12C	256463177	VKULDVJHYSRIAM-AZGDMVHKSA-N	248.410	4.454	0	30	BIAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NCc1ccccc1	13467893	QVMPHRHVMPNHQF-PVAVHDDUSA-N	245.410	4.237	0	30	BIAC	
CC(C)CCCCCC1(O)CCCCC1	98090253	GZYCLDGVYJRXDO-UHFFFAOYSA-N	212.377	4.288	0	30	BIAC	
C#Cc1cccc(Oc2ccc(Cl)cc2)c1	143049818	RAZLGBOBIBNHDQ-UHFFFAOYSA-N	228.678	4.114	0	30	BIAC	
CC(C)=CCC/C(C)=C/CC/C=C(\C)CO	101773636	LETOKPTXBHLULR-AOEKMSOUSA-N	222.372	4.398	0	30	BIAC	biogenic
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NCc1ccccc1	4336224	QVMPHRHVMPNHQF-HYVNUMGLSA-N	245.410	4.237	0	30	BIAC	
Cc1ccnc(-c2ccccc2C(F)(F)F)c1	21994565	RJXLOCJMSNLRHL-UHFFFAOYSA-N	237.224	4.076	0	30	BIAC	
CC[C@@H](CCCC[C@@H](CC)OC)SC	32219767	CETCQZRWHPBUBX-NEPJUHHUSA-N	218.406	4.113	0	30	BIAC	
Fc1c(Cl)c(Cl)cc(Cl)c1Cl	79269189	OKEVBHXDVUVMSI-UHFFFAOYSA-N	233.884	4.439	0	30	BIAC	
COC(OC)[C@H]1CC=C(CCCC(C)C)CC1	33607321	WMFBFSHKNMJVFB-AWEZNQCLSA-N	240.387	4.158	0	30	BIAC	
CC[C@H](C)C(=O)OC/C=C(\C)CCC=C(C)C	33953643	PEQMAZJTEUEQJP-UELRPHRMSA-N	238.371	4.268	0	30	BIAC	endogenous,in-man
C[C@H](c1ccccc1)c1ccc(O)c(Cl)c1	33607117	LMEXXUGPTZYJQU-SNVBAGLBSA-N	232.710	4.197	0	30	BIAC	
CCCCC/C=C/C(=O)OCCCCCC	38171587	JTOLHKRIXOJYBA-ZRDIBKRKSA-N	226.360	4.246	0	30	BIAC	
CC[C@@H]1[C@@H](C)CC(C)=CN1c1ccccc1	100261194	YMFBPHCRNAOFJF-DZGCQCFKSA-N	215.340	4.215	0	30	BIAC	
C1=CCC2=C(C1)Cc1ccc3c(c1C2)CC=CC3	96333703	NSKWUXQEILRFDE-UHFFFAOYSA-N	234.342	4.087	0	30	BIAC	
Cc1cccc(Oc2cc(Cl)ccc2C=O)c1	139674460	LVOBJJPAGIRCME-UHFFFAOYSA-N	246.693	4.253	0	30	BIAC	
CC(=O)[C@H](C)CC[C@@H](C)CCC=C(C)C	33605116	WDQFBJRBQPVFJZ-QWHCGFSZSA-N	210.361	4.374	0	30	BIAC	
CC(C)=CCC[C@H](C)CCOC(=O)C=C(C)C	5734939	DCEUMOZSMAUPSP-AWEZNQCLSA-N	238.371	4.268	0	30	BIAC	biogenic
CC(C)=CCC/C(C)=C\C=C\C(C)=C/C(=O)O	143247513	SDZKOOLLRITKEF-MKDHIHFESA-N	234.339	4.266	0	30	BIAC	
CCCc1nc2ccc(Cl)cc2cc1CC	21996312	VDCPQKOVVFYNOM-UHFFFAOYSA-N	233.742	4.403	0	30	BIAC	
FC(F)(F)c1ccc(-c2ccsc2)cc1	4299217	ODBMKCKBKQEWKI-UHFFFAOYSA-N	228.238	4.434	0	30	BIAC	
CO[C@H]1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@@H]13	38648372	CAASAEIMOLBQBR-JFILPPLUSA-N	236.399	4.264	0	30	BIAC	
CC(C)CCc1ccc(CCC(C)C)o1	95629847	OXNAKNFQLPERDY-UHFFFAOYSA-N	208.345	4.457	0	30	BIAC	
Cc1cc(C/C=C/c2ccccc2)oc1C	39109219	GPPRRZJZPCRUDM-RMKNXTFCSA-N	212.292	4.152	0	30	BIAC	
CC/C=C(\Cl)c1ccc(Br)cc1	95934708	WKDXWCCEMCZYBN-KMKOMSMNSA-N	245.547	4.439	0	30	BIAC	
N=[S@](c1ccc(Cl)cc1)c1cccs1	4351610	UPISUGGUUWYKBT-AWEZNQCLSA-N	241.768	4.200	0	30	BIAC	
CCCC[N+]1=C(C)c2cccc3cccc1c23	45202111	REWNPMUUSQLHDJ-UHFFFAOYSA-N	224.327	4.107	0	30	BIAC	
CC[C@@H](Nc1ccccc1)c1ccccc1	19879300	KYJKITQCBFVYDT-OAHLLOKOSA-N	211.308	4.250	0	30	BIAC	
C[C@@H]1[C@H]2C[C@@H](C[C@@H]2C2CCC(=O)CC2)C1(C)C	256083198	JDCNLAJKUCCOHO-DZGBDDFRSA-N	234.383	4.064	0	30	BIAC	
CC1(C)CCCc2ccc(Br)cc21	117775771	VUAGQOMMVXBEDN-UHFFFAOYSA-N	239.156	4.063	0	30	BIAC	
CC(C)(C)c1cc(F)c(Br)c(F)c1	202470061	ZBXUHDFWSOVTKA-UHFFFAOYSA-N	249.098	4.025	0	30	BIAC	
COC1(OC)CCCCCCCCCCC1	1845457	XXNCXSHVDVCRKB-UHFFFAOYSA-N	228.376	4.280	0	30	BIAC	
Clc1ccc2c(-c3ccoc3)ccnc2c1	44138041	YQKMBAAMWXJDFR-UHFFFAOYSA-N	229.666	4.148	0	30	BIAC	
CC(=O)O[C@@H]1CCC(C)(C)C=Cc2ccccc21	223618315	ACHPEYQOIOLXMD-OAHLLOKOSA-N	244.334	4.124	0	30	BIAC	
CC[C@H](O)/C(C)=C/C[C@@H]1CC=C(C)C1(C)C	33953505	ZLXFAZWQPGECHI-GIYFRTQOSA-N	222.372	4.086	0	30	BIAC	
Cc1cc2[nH]ccc2cc1OCc1ccccc1	14985757	OQQATFQWJJNYMX-UHFFFAOYSA-N	237.302	4.055	0	30	BIAC	
C[C@H]1COC2(CCCCCCCCCCC2)O1	6037869	HDCUPDJOTUNHOM-AWEZNQCLSA-N	240.387	4.423	0	30	BIAC	
CC(C)CCC[C@H](C)CCOC(=O)CC(C)C	33606077	SJACRECVLUMNHU-AWEZNQCLSA-N	242.403	4.428	0	30	BIAC	
CCCCN(CCCC)c1cccc(C)c1	2585449	MUKJUKMSNRJVBD-UHFFFAOYSA-N	219.372	4.402	0	30	BIAC	
Cc1cc([C@@]2(C)CCCC2(C)C)ccc1O	15273618	QJUBWAMLEYNCBE-OAHLLOKOSA-N	218.340	4.168	0	30	BIAC	biogenic,in-vitro
CC[C@H](Nc1ccccc1)c1ccccc1	19879302	KYJKITQCBFVYDT-HNNXBMFYSA-N	211.308	4.250	0	30	BIAC	
CCCC/C=C/C=C\CCCCOC(C)=O	15146078	LILNZTGQAGPWKK-MUIOLIGRSA-N	224.344	4.022	0	30	BIAC	
Cc1cc(=S)n(C(C)C)c2ccccc12	514287012	YIXMZTHITGRMLM-UHFFFAOYSA-N	217.337	4.260	0	30	BIAC	
Clc1ccc2ccc(Cl)c(Cl)c2n1	70054998	GMWMBZACFDXEKV-UHFFFAOYSA-N	232.497	4.195	0	30	BIAC	in-vitro
CCCCCC[C@H](C)c1ccc(O)cc1	5820536	DJQPEGRPSMOYLI-LBPRGKRZSA-N	206.329	4.466	0	30	BIAC	
CCN(Cc1ccccc1)c1ccc(C)cc1	34343475	OHAHEESNBPDATQ-UHFFFAOYSA-N	225.335	4.022	0	30	BIAC	
C[C@@H]1CC(C)(C)Nc2cc(Cl)ccc21	60261297	GGWUNWWBZZVKPI-MRVPVSSYSA-N	209.720	4.038	0	30	BIAC	
CCCCSc1cc(-c2ccccc2)no1	32184609	ROWNVYVSXKHRMI-UHFFFAOYSA-N	233.336	4.234	0	30	BIAC	
CCCCC[C@H](C)C[C@@H](C)C[C@@H](C)C(=O)OC	141627717	AWXGLEYOZFJHAH-BFHYXJOUSA-N	242.403	4.428	0	30	BIAC	
CC(C)[C@@H]1CCC[C@H](C(C)(C)C[C@H](C)O)C1	238790806	IQXYUFKOYXBUEK-MJBXVCDLSA-N	226.404	4.246	0	30	BIAC	
CC(C)CCCC1CCC(CC(=O)O)CC1	238851141	FIIJIQDRAMSNMX-UHFFFAOYSA-N	226.360	4.094	0	30	BIAC	
C[C@H]1[C@H]2C[C@@H](C[C@@H]2C2CCC(=O)CC2)C1(C)C	256083200	JDCNLAJKUCCOHO-OBCWZRDOSA-N	234.383	4.064	0	30	BIAC	
Cc1ccc2cc(-c3ccc(C=O)cc3)ccc2n1	90669137	OADHTSJQNYUVHX-UHFFFAOYSA-N	247.297	4.023	0	30	BIAC	
O=C(CCSc1ccccc1)c1cccs1	172464	QQZZAQBOGSRCBK-UHFFFAOYSA-N	248.372	4.113	0	30	BIAC	
CCCN(CCC)C12CCC(C)(CC1)CC2	39110618	FVLHHKWMNRGJBS-UHFFFAOYSA-N	223.404	4.221	0	30	BIAC	
CC1(C)OCC[C@@H]2CC[C@@H]3CCCC[C@@H]3[C@H]21	147965065	KDPFJSKAMCNRLJ-XUXIUFHCSA-N	222.372	4.018	0	30	BIAC	
CCCCC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C	34513631	LCJPVSLESAPYMK-HZSPNIEDSA-N	240.387	4.181	0	30	BIAC	
CC[C@H](C)c1cc(Br)ccc1S	604934445	GGWITEOATJYLIP-ZETCQYMHSA-N	245.185	4.251	0	30	BIAC	
CC[C@H](O)CCC[C@H](C)CCCC(C)C	33611437	FRUDUNOMFKEQDI-KGLIPLIRSA-N	214.393	4.390	0	30	BIAC	
C=Cc1ccc(OC)c(O[C@H]2CCCC=C2C)c1	2265351465	AVCDVMNAXLESOQ-AWEZNQCLSA-N	244.334	4.216	0	30	BIAC	
Cc1c(C(F)(F)F)nc2ccccc2c1Cl	84718425	GMHAVEWYIIPDQM-UHFFFAOYSA-N	245.631	4.215	0	30	BIAC	in-vitro
CC[C@@H](O)/C(C)=C/C[C@H]1CC=C(C)C1(C)C	33953507	ZLXFAZWQPGECHI-WANXEPPHSA-N	222.372	4.086	0	30	BIAC	
CCCCc1cc2cc(Cl)ccc2n1C(C)=O	22001091	GUNWXUUFHAGGTA-UHFFFAOYSA-N	249.741	4.297	0	30	BIAC	
C1=C2/CC[C@]23COC[C@H]3CCCCCCC/1	111880294	QMQOUTVLZITRGI-YGTTZKIMSA-N	220.356	4.084	0	30	BIAC	
CCCSC(CCSC)SCCC	86862407	KKASSCRRPOEIKF-UHFFFAOYSA-N	238.487	4.352	0	30	BIAC	
c1ccc(Sc2ccc3[nH]ccc3c2)cc1	149363042	JWKLGYLUESHRJH-UHFFFAOYSA-N	225.316	4.319	0	30	BIAC	
Cc1cc(C)c(CSc2ccccn2)c(C)c1	144963	WCTGOVGWYSCNQS-UHFFFAOYSA-N	243.375	4.299	0	30	BIAC	
C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCO	248115306	ZWDUZFUFYAXULG-HLPPOEQASA-N	238.415	4.248	0	30	BIAC	
C[C@@H]1COC2(CCC(C(C)(C)C)CC2)C1	38648399	FHNJABUFDVGIFH-DCBWTQNWSA-N	210.361	4.018	0	30	BIAC	
CCOC1=C[C@H]2C(C)(C)CCC[C@]2(C)C=C1	39098873	NOUYMBIGCGFQHM-DZGCQCFKSA-N	220.356	4.309	0	30	BIAC	
CC1=CC[C@H](CC[C@H](C)C[C@H](C)CO)C1(C)C	263584268	OEEATFVPGMIOBV-YDHLFZDLSA-N	238.415	4.414	0	30	BIAC	
CC1(C)CN(c2ccccc2)[C@@H]1c1ccccc1	32221760	YGXNFSBTSMOQPH-MRXNPFEDSA-N	237.346	4.274	0	30	BIAC	
CCCCC[C@@H]1CC[C@H](OC(=O)CCC)C1	33608276	MVXQRSHCSLQAQL-OLZOCXBDSA-N	226.360	4.079	0	30	BIAC	
C[C@H]1CCCCCCCCCCC(=O)C1	33605104	CVMWCRDXSQGRSJ-ZDUSSCGKSA-N	210.361	4.496	0	30	BIAC	
CC(C)(C)c1ccc(O)c(C2CCCC2)c1	5355297	VEZHYEYZBFZZMB-UHFFFAOYSA-N	218.340	4.347	0	30	BIAC	
c1cc2ccc(NCC3CCCCC3)cc2[nH]1	238790257	JABUKFRKDOYUNS-UHFFFAOYSA-N	228.339	4.160	0	30	BIAC	
Clc1ccc2c(Cl)ccc(Cl)c2n1	70055084	YVWFFKZWXRICFB-UHFFFAOYSA-N	232.497	4.195	0	30	BIAC	in-vitro
Cc1cc(C)c(C(C)C)c(O)c1C(C)C	3643586	BSRNBFQSPKHHOR-UHFFFAOYSA-N	206.329	4.256	0	30	BIAC	
CC(C)=CCC[C@]1(C)C=Cc2cc(O)ccc2O1	5158750	CEZCHPFUKBTQGN-MRXNPFEDSA-N	244.334	4.303	0	30	BIAC	biogenic
COc1ccc(C(C)(C)C)cc1C(C)(C)C	39386325	VDXHGRZJSAONIB-UHFFFAOYSA-N	220.356	4.290	0	30	BIAC	
CC1(C)CCO[C@@H]2[C@@H]3CCCC[C@H]3[C@]2(C)C1	256376832	FBVVORSCLMYLCQ-BHPKHCPMSA-N	222.372	4.018	0	30	BIAC	
CC[C@H](C)c1cccc(O)c1[C@@H](C)CC	38612138	ROOPEIGRBDVOKP-QWRGUYRKSA-N	206.329	4.419	0	30	BIAC	
CCOP(C=Cc1ccccc1)OCC	2265356114	CVLSXQOTHMQPFR-UHFFFAOYSA-N	224.240	4.042	0	30	BIAC	
Fc1cc(Cl)c(Cl)c(Cl)c1Cl	111337797	ANICFDYFPBTMNX-UHFFFAOYSA-N	233.884	4.439	0	30	BIAC	
N#[N+]c1ccc(N2CCCCCC2)c(Cl)c1	38635050	PHLQBPPCVSSBHC-UHFFFAOYSA-N	236.726	4.205	0	30	BIAC	
CCCC/C=C/C(/C=C/CCCC)N(C)C	223545426	CIWFBCNKKBBXKB-PHEQNACWSA-N	223.404	4.409	0	30	BIAC	
CC(C)C(C)(C)O[BH-]1[C@H]2CCC[C@@H]1CCC2	2265347449	DKJVMEGDWLRNQT-NNQSOWQGSA-N	223.189	4.270	0	30	BIAC	
CC(=O)[C@H](C)C[C@H]1[C@H](C)CCCC1(C)C	6030828	NSCHHIJUBNTNRY-WZRBSPASSA-N	210.361	4.064	0	30	BIAC	
CCNc1nc2c(Cl)cc(Cl)cc2s1	77413	ZXUHCNUWBRJWCO-UHFFFAOYSA-N	247.150	4.035	0	30	BIAC	
CC1(C)CN(c2ccccc2)[C@H]1c1ccccc1	32221761	YGXNFSBTSMOQPH-INIZCTEOSA-N	237.346	4.274	0	30	BIAC	
CCC(=O)OCCCC[C@H](C)CC(C)(C)C	33609519	AKFFNAUHVIDQFU-LBPRGKRZSA-N	228.376	4.182	0	30	BIAC	
CC(C)CCN(C(=O)OC(C)C)c1ccccc1	1855839	AVUKCOIYUNTKTK-UHFFFAOYSA-N	249.354	4.084	0	30	BIAC	
C[C@@H]1CC(C)(C)Nc2c(Cl)cccc21	138769752	ALUUXKCPRFXJAA-MRVPVSSYSA-N	209.720	4.038	0	30	BIAC	
CC(C)=CCC[C@@H](C)CCOC(=O)C=C(C)C	2534724	DCEUMOZSMAUPSP-CQSZACIVSA-N	238.371	4.268	0	30	BIAC	biogenic
CC(=O)O[C@@]1(C)CCCC[C@H]1C1CCCCC1	38633249	BFMHEASWINLVIZ-GJZGRUSLSA-N	238.371	4.079	0	30	BIAC	
CC(C)(C)CCCCCCCCC(=O)O	34284788	VYDBDDDTZMNNMM-UHFFFAOYSA-N	214.349	4.238	0	30	BIAC	
CCC[C@H](O)[C@H](C)[C@@H](C)[C@@H](C)C(C)(C)C	5839305	JTSNBGFCLZFXNB-LPWJVIDDSA-N	214.393	4.102	0	30	BIAC	
CC1(C)OCC[C@@H]2C[C@@H]3CCCC[C@@H]3C[C@@H]21	31490311	LASFLQOBUGTTCJ-DGAVXFQQSA-N	222.372	4.018	0	30	BIAC	
COC(OC)[C@@H]1CC=C(CCCC(C)C)CC1	33607322	WMFBFSHKNMJVFB-CQSZACIVSA-N	240.387	4.158	0	30	BIAC	
Cc1c(O)ccc(CC(C)C)c1CC(C)C	44709921	QOUMHLWGOBMLJH-UHFFFAOYSA-N	220.356	4.098	0	30	BIAC	
CCC[C@H](O)[C@H](C)[C@H](C)[C@H](C)C(C)(C)C	267326339	JTSNBGFCLZFXNB-RNJOBUHISA-N	214.393	4.102	0	30	BIAC	
CCCCC(=O)OC(C)(C)[C@H]1CC=C(C)CC1	5510216	GIHNOWFSKYCHNL-ZDUSSCGKSA-N	238.371	4.245	0	30	BIAC	endogenous,in-man
Clc1nc(-c2ccccc2Cl)cs1	61714222	HYDQSALAQIARMT-UHFFFAOYSA-N	230.119	4.117	0	30	BIAC	in-vitro
CC1(C)C[C@H]1P(c1ccccc1)[C@@H]1CC1(C)C	136980128	KGLWKJSEAWSBMM-ZIAGYGMSSA-N	246.334	4.391	0	30	BIAC	
C1CCCCC[C@@H]2OCC[C@@H]2CCCC1	34346387	BXUHYORBIXEKMH-KBPBESRZSA-N	210.361	4.306	0	30	BIAC	
Cc1ccc(C2=CSCCCS2)cc1	38526347	SEMCGZCSBXPFFA-UHFFFAOYSA-N	222.378	4.164	0	30	BIAC	
COc1ccc(Oc2ccc(Cl)cc2)cc1	34218122	LDSWCHHBUKZOCS-UHFFFAOYSA-N	234.682	4.141	0	30	BIAC	
CC[C@H]1[C@H](C)CC(C)=CN1c1ccccc1	100261188	YMFBPHCRNAOFJF-HIFRSBDPSA-N	215.340	4.215	0	30	BIAC	
Cc1ccc(Br)c2c(C)cccc12	196367610	XTBNCFCOYAFCIB-UHFFFAOYSA-N	235.124	4.219	0	30	BIAC	
CC1=CC[C@H](CC[C@@H](C)C[C@@H](C)CO)C1(C)C	38647820	OEEATFVPGMIOBV-NFAWXSAZSA-N	238.415	4.414	0	30	BIAC	
C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CCO	248115303	ZWDUZFUFYAXULG-CTASWTNQSA-N	238.415	4.248	0	30	BIAC	
CC1=CCCC(C)(C)/C1=C\C[C@@H](C)C[O]	604970680	RPCZZLHKDWKIBP-JYVXZMADSA-N	207.337	4.136	0	30	BIAC	
Cc1cc2occ(C)c2c2c1CC[C@@H](C)C2	14684255	GWQCNWWIXOLIAV-SECBINFHSA-N	214.308	4.174	0	30	BIAC	biogenic
C/C=C/C(=O)c1cc(C(C)(C)C)ccc1C	38645813	VJEAIPXARJXWIU-VOTSOKGWSA-N	216.324	4.051	0	30	BIAC	
C[C@@H]1CCC[C@H](C[C@H](C(=O)O)c2ccccc2)C1	130853471	VNZWBYVUSPBWDS-IPYPFGDCSA-N	246.350	4.071	0	30	BIAC	
C[C@@H]1C[C@@H]([C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CCC1=O	256082846	CGSMXRDFGNFLPX-XKSGDERDSA-N	248.410	4.454	0	30	BIAC	
C/C1=C\CCCC(=O)C[C@H](c2ccccc2)C1	536553488	RWBNSWDHYPVIAQ-MYWXAZLQSA-N	228.335	4.250	0	30	BIAC	
CCC[C@@H](C)CCCCC[C@H](C)C(=O)OC	141668910	WNNNNJOPCSUOIZ-OLZOCXBDSA-N	228.376	4.182	0	30	BIAC	
COCCCCCCCCCCCCOC	15146153	CFUFEIWWICPJOZ-UHFFFAOYSA-N	230.392	4.180	0	30	BIAC	
C[C@]12C=CCC[C@H](C[C@H](c3ccccc3)C1)O2	536555952	ONRINQLVTZBSMM-XHSDSOJGSA-N	228.335	4.058	0	30	BIAC	biogenic
C=C=C(c1ccccc1)c1ccc(C)cc1	90734349	LOLIJJFPLZSDJF-UHFFFAOYSA-N	206.288	4.212	0	30	BIAC	
CCCC[C@@H](CC)C(=O)O[C@@H](C)CC(C)C	33608540	YUSDQWVZOMAKLP-QWHCGFSZSA-N	228.376	4.181	0	30	BIAC	
CCCCCC[C@@H](C)OC(=O)C[C@H]1C=CCC1	5820410	DGKKEXMAGIKVTE-KGLIPLIRSA-N	238.371	4.245	0	30	BIAC	
CC[C@@H](CC(C)(C)C1CCCCC1)OC(C)=O	5922836	JWMMZKLKENBFEY-AWEZNQCLSA-N	240.387	4.325	0	30	BIAC	
CC(=O)[C@H](C)CC1CCC(C(C)C)CC1	31490108	AOQWZIUVPJRSBX-LMWSTFAQSA-N	210.361	4.064	0	30	BIAC	
CC[C@H](C)CN(C[C@@H](C)CC)C[C@@H](C)CC	34266352	JZFBJRHPXVDQIM-KKUMJFAQSA-N	227.436	4.427	0	30	BIAC	
C/C(=C\C[C@@H]1OC1=O)CC/C=C(\C)CC(C)C	33843103	NLGGJCYNOGWSAE-OZYJHPDRSA-N	236.355	4.021	0	30	BIAC	
CC1(C)C[C@@H]1P(c1ccccc1)[C@H]1CC1(C)C	136980176	KGLWKJSEAWSBMM-KBPBESRZSA-N	246.334	4.391	0	30	BIAC	
CC(=O)O[C@]1(C)CCCC[C@H]1C1CCCCC1	38633246	BFMHEASWINLVIZ-LSDHHAIUSA-N	238.371	4.079	0	30	BIAC	
Clc1ccc2c(Br)cccc2c1	238534827	FAVCOALOCKGAFR-UHFFFAOYSA-N	241.515	4.256	0	30	BIAC	
CCCC(=O)OC(C)(C)CCC[C@@H](C)CC	33638361	XXNUYFMLMIVIND-LBPRGKRZSA-N	228.376	4.325	0	30	BIAC	
CC(C)[C@@H](Nc1ccccc1)c1ccccc1	21997636	WJPUHWWOXVFGQJ-MRXNPFEDSA-N	225.335	4.496	0	30	BIAC	
C/C=C(\CF)c1cccc2ccccc12	95922102	XZOKTKRNXXVEBF-BIIKFXOESA-N	200.256	4.213	0	30	BIAC	
N#[N+]c1ccc(Cc2ccc([N+]#N)cc2)cc1	33986425	RVQFWNIRPNQZJH-UHFFFAOYSA-N	222.251	4.247	0	30	BIAC	
CC(C)[C@H]1C[C@H](C(C)C)OP(C(C)C)O1	38609317	YLEBHTZHRYJPKZ-VXGBXAGGSA-N	232.304	4.193	0	30	BIAC	
CC/C=C(\Cl)c1ccc(Cl)cc1	111894040	QFVHBWDSEZDIAV-KMKOMSMNSA-N	201.096	4.330	0	30	BIAC	
Oc1cccc(-c2cc(Cl)ccc2Cl)c1	2521527	MRRLNQOPCMALNK-UHFFFAOYSA-N	239.101	4.366	0	30	BIAC	biogenic,in-vitro
C=COC(=O)CCCCCCC(C)(C)C	38656245	DGJZAAXKXDMFMQ-UHFFFAOYSA-N	212.333	4.060	0	30	BIAC	
CC1(C)C[C@@]2(C(C)(C)C)C[C@]2(C(C)(C)C)C1=O	111351052	BPSOBKPRRBSNAW-JKSUJKDBSA-N	236.399	4.454	0	30	BIAC	
CCCCC[C@@H]1CC[C@@H](OC(=O)CCC)C1	33608273	MVXQRSHCSLQAQL-CHWSQXEVSA-N	226.360	4.079	0	30	BIAC	
O=C1c2c(Cl)cccc2-c2cccc(Cl)c21	96334593	TZGAQHDQUSHGHX-UHFFFAOYSA-N	249.096	4.205	0	30	BIAC	
CC1(C)OCC[C@@H]2CC[C@@H]3CCCC[C@H]3[C@@H]21	256439092	KDPFJSKAMCNRLJ-IGQOVBAYSA-N	222.372	4.018	0	30	BIAC	
CC(C)[C@H]1CC=C(C[C@H]2CCCC2=O)CC1	5761193	CACFYQYLLIRCQK-UONOGXRCSA-N	220.356	4.128	0	30	BIAC	
Cc1cc(C)c(-c2csc(Cl)n2)c(C)c1	41279567	BWQKUPFIWIDWRD-UHFFFAOYSA-N	237.755	4.389	0	30	BIAC	
CC1(C)OCC[C@@H]2CC[C@@H]3CCCC[C@@H]3[C@@H]21	31490317	KDPFJSKAMCNRLJ-XDQVBPFNSA-N	222.372	4.018	0	30	BIAC	
CC(=O)O[C@H]1CCC(C)(C)C=Cc2ccccc21	223618372	ACHPEYQOIOLXMD-HNNXBMFYSA-N	244.334	4.124	0	30	BIAC	
C[C@@H]1[C@@H]2CCCC=C2[C@@]2(C)C=CC=C[C@@H]12	238790947	LAQZSBLRNYIKRR-OSFYFWSMSA-N	200.325	4.111	0	30	BIAC	
CC1(C)C[C@@H]1P(c1ccccc1)[C@@H]1CC1(C)C	136980087	KGLWKJSEAWSBMM-VMZNBEPHSA-N	246.334	4.391	0	30	BIAC	
CCCc1oc(C)c2c1Oc1ccccc1O2	35090877	NZJUYDWQOILSJS-UHFFFAOYSA-N	230.263	4.439	0	30	BIAC	
Cc1sccc1C/C=C/c1ccccc1	39109472	GOALSOACLWQBKZ-VMPITWQZSA-N	214.333	4.312	0	30	BIAC	
C[C@H]1CC(C)(C)Nc2cc(Cl)ccc21	60261300	GGWUNWWBZZVKPI-QMMMGPOBSA-N	209.720	4.038	0	30	BIAC	
c1ccc(N[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1	2265291690	NKOYQKQNTMZHRD-FXDBZKHDSA-N	227.351	4.067	0	30	BIAC	
CC[C@@H](C)C(=O)OCC[C@@H](C)CCC=C(C)C	33608958	VLUIZCDJJSDSKM-UONOGXRCSA-N	240.387	4.348	0	30	BIAC	
Cn1c([C@H]2C=CCCC2)cc2ccccc21	34160849	NHFOWAPYDJKUSA-LBPRGKRZSA-N	211.308	4.002	0	30	BIAC	
CC(=O)C1=C[C@@H]2CCCC[C@@H]2[C@@H]2CCCC[C@H]12	17157534	DJIJJFMTWUCSTI-AJNGGQMLSA-N	232.367	4.128	0	30	BIAC	
C[C@H]1CC(C)(C)Nc2c(Cl)cccc21	138769871	ALUUXKCPRFXJAA-QMMMGPOBSA-N	209.720	4.038	0	30	BIAC	
CC(=O)[C@H](C)CC[C@H](C)CCC=C(C)C	33605117	WDQFBJRBQPVFJZ-CHWSQXEVSA-N	210.361	4.374	0	30	BIAC	
c1ccc(-c2cncn2C2CCCCC2)cc1	22000726	RJAUJRNONCTRPD-UHFFFAOYSA-N	226.323	4.055	0	30	BIAC	
CCCc1cc(Cl)c2c(F)cc(F)cc2n1	36075717	SHGJJWJDPXIKHW-UHFFFAOYSA-N	241.668	4.119	0	30	BIAC	
CCCCCC[C@@H](C)NCc1ccccc1	20305222	ORZBDKMLKMMQES-CQSZACIVSA-N	219.372	4.135	0	30	BIAC	in-vitro
CC1(C)C[C@]2(C(C)(C)C)C[C@]2(C(C)(C)C)C1=O	2016749	BPSOBKPRRBSNAW-HZPDHXFCSA-N	236.399	4.454	0	30	BIAC	
CC[C@@H](O)CCC[C@H](C)CCCC(C)C	33611436	FRUDUNOMFKEQDI-ZIAGYGMSSA-N	214.393	4.390	0	30	BIAC	
CSC(SC)=C(SC)c1ccccc1	22003930	HKVSKEYOVYWNIQ-UHFFFAOYSA-N	242.434	4.402	0	30	BIAC	
CCCCC(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C	105281217	LCJPVSLESAPYMK-MELADBBJSA-N	240.387	4.181	0	30	BIAC	
CC1(C)CCO[C@@H]2[C@@H]3CCCC[C@H]3[C@@]2(C)C1	256376839	FBVVORSCLMYLCQ-RGCMKSIDSA-N	222.372	4.018	0	30	BIAC	
c1ccc2c(c1)N[C@@H](c1cccc3ccccc13)O2	144659	UHPDKQUNFWXHGC-QGZVFWFLSA-N	247.297	4.343	0	30	BIAC	
Cc1cc(Br)cc(C)c1C(F)F	575688619	VPNHVTUEAQFBOX-UHFFFAOYSA-N	235.071	4.004	0	30	BIAC	
COc1ccc2occ(-c3ccccc3)c2c1	39203509	IQVYQXHAXCWIAE-UHFFFAOYSA-N	224.259	4.108	0	30	BIAC	
Cc1ccc(Sc2ccccc2)cc1C	2572498	DQKRXXSKBKKHQE-UHFFFAOYSA-N	214.333	4.455	0	30	BIAC	
[C-]#[N+]c1ccc(Cl)cc1C(=O)c1ccccc1	104899368	INWZYZYCVPBOTG-UHFFFAOYSA-N	241.677	4.122	0	30	BIAC	
CC(=O)[C@H](C)C[C@H]1[C@@H](C)CCCC1(C)C	6037503	NSCHHIJUBNTNRY-LOWVWBTDSA-N	210.361	4.064	0	30	BIAC	
O=C1CCCC/C=C/C[C@H](c2ccccc2)C1	536558960	KORJBGFOUIHKRT-IJJSQOHJSA-N	228.335	4.250	0	30	BIAC	
CCc1cc2cc(C)c(C)cc2nc1Cl	32099724	KZXSHOJTFHIBNC-UHFFFAOYSA-N	219.715	4.067	0	30	BIAC	
C(=C/c1c[nH]c2ccccc12)\c1ccccc1	1037115	DZMBGFYPZAPYOI-ZHACJKMWSA-N	219.287	4.338	0	30	BIAC	
CC[C@@H](C)CCCC(C)(C)OC(=O)C(C)C	33638357	LPTXTWZRUPEIGT-GFCCVEGCSA-N	228.376	4.181	0	30	BIAC	
CCC[C@H](C)CCCCC[C@@H](C)C(=O)OC	141668724	WNNNNJOPCSUOIZ-QWHCGFSZSA-N	228.376	4.182	0	30	BIAC	
CC[Si](CC)(CC)c1cc2cc(F)ccc2[nH]1	197159317	SJPADYAHONSCMT-UHFFFAOYSA-N	249.405	4.023	0	30	BIAC	
C[C@@H]1C[C@@H]([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CCC1=O	256082844	CGSMXRDFGNFLPX-QFRSUPTLSA-N	248.410	4.454	0	30	BIAC	
CC(C)c1ccc(Br)c(Cl)c1	141846541	LMQLTGKBVZVFIR-UHFFFAOYSA-N	233.536	4.226	0	30	BIAC	
CC(C)Cc1ccc(-c2ccc(C=O)cc2)cc1	84051779	MQBIEBVBOQRALV-UHFFFAOYSA-N	238.330	4.365	0	30	BIAC	
CC[C@@H](C)C(=O)OCC[C@H](C)CCC=C(C)C	2567762	VLUIZCDJJSDSKM-ZIAGYGMSSA-N	240.387	4.348	0	30	BIAC	
CC(C)=CC(=O)OCC[C@@H](C)CCCC(C)C	5758985	FMHDHJRLIKZTQX-AWEZNQCLSA-N	240.387	4.348	0	30	BIAC	
Cc1[nH]c2c(Cl)ccc(Cl)c2c1C	21304587	HEOVSXZPHSRNDK-UHFFFAOYSA-N	214.095	4.092	0	30	BIAC	
CCC[C@@H](c1ccc(OCC)cc1)N(CC)CC	38611141	MCMDZOBYKFZGPC-INIZCTEOSA-N	249.398	4.268	0	30	BIAC	
CCCCC/C=C\C=C\COC(=O)CC(C)C	33953310	BFONWEJKMSLMCY-QNRZBPGKSA-N	238.371	4.268	0	30	BIAC	
CCCCC(=O)OC(C)(C)[C@@H]1CC=C(C)CC1	5510218	GIHNOWFSKYCHNL-CYBMUJFWSA-N	238.371	4.245	0	30	BIAC	endogenous,in-man
CCCNc1ccc(OCc2ccccc2)cc1	41579066	UBUXZFVTPVDBMG-UHFFFAOYSA-N	241.334	4.088	0	30	BIAC	
CCCCC/C=C\CC/C=C/COC(C)=O	38645639	UHTJWXRTCBZWQH-OFALOCIGSA-N	224.344	4.022	0	30	BIAC	
Cc1c(Cl)sc(Cl)c1Cl	95933482	ZWNNCNLQURMDAO-UHFFFAOYSA-N	201.505	4.017	0	30	BIAC	
CC(C)=C(C)CON(C(C)(C)C)C(C)(C)C	205044868	VJJUKYOWEAPDMV-UHFFFAOYSA-N	227.392	4.173	0	30	BIAC	
CCCC(=O)OCC[C@@H](C)CCCC(C)C	1843727	MHOJKRQFONEPRN-ZDUSSCGKSA-N	228.376	4.182	0	30	BIAC	
C1=C2/CC[C@@]23COC[C@H]3CCCCCCC/1	33955225	QMQOUTVLZITRGI-KWLXYHDNSA-N	220.356	4.084	0	30	BIAC	
CC(C)(C)Cc1ccccc1Br	116863899	UVOQVUNTVNFDKQ-UHFFFAOYSA-N	227.145	4.038	0	30	BIAC	
c1cc([C@H]2CCCCC23CC3)c2[nH]ccc2n1	2265364157	LNFNYMAZOFURDK-GFCCVEGCSA-N	226.323	4.001	0	30	BIAC	
O=C1OCCCCCCCCCCCCO1	38635430	WTRBJJXKZUJRBA-UHFFFAOYSA-N	228.332	4.054	0	30	BIAC	
CC(C)c1ccc(Br)c2cc[nH]c12	118774271	NDLDXNCOVYZHHV-UHFFFAOYSA-N	238.128	4.054	0	30	BIAC	
CC[C@@H](C)c1cccc([C@H](C)CC)c1N	5316972	GCTRPALYLKYZIR-GHMZBOCLSA-N	205.345	4.296	0	30	BIAC	
CCC[C@H](CO)CC[C@@H]1CC=C(C)C1(C)C	38634012	GRZGHPUCFCQWND-KBPBESRZSA-N	224.388	4.168	0	30	BIAC	
CC1(C)C=Cc2ccc3ccccc3c2C(=O)C1	32257211	JDDNQENJBLEAQX-UHFFFAOYSA-N	236.314	4.466	0	30	BIAC	
CC(C)=CCCC(C)=CCC/C(C)=C/CO	2265352393	CRDAMVZIKSXKFV-DPQDBRBTSA-N	222.372	4.398	0	30	BIAC	
Nc1cc(-c2ccc(Cl)cc2)ccc1Cl	32003105	ZOHUBFLTOCYQAL-UHFFFAOYSA-N	238.117	4.243	0	30	BIAC	
S=C(Oc1ccccc1)Sc1ccccc1	32224667	GGMYKFODAVNSDF-UHFFFAOYSA-N	246.356	4.143	0	30	BIAC	
CCCCc1cnc(-c2ccc(CC)cc2)nc1	144029633	CXHUESOXZQPHHN-UHFFFAOYSA-N	240.350	4.049	0	30	BIAC	
C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CCO	31351244	ZWDUZFUFYAXULG-KQTLUZQSSA-N	238.415	4.248	0	30	BIAC	
Cc1c(C(C)(C)C)cc(O)cc1C(C)(C)C	38392457	SMNGQGWPUVVORF-UHFFFAOYSA-N	220.356	4.296	0	30	BIAC	biogenic,in-vitro
C/C1=C\CCCC(=O)C[C@@H](c2ccccc2)C1	536553486	RWBNSWDHYPVIAQ-COSNYCCFSA-N	228.335	4.250	0	30	BIAC	
CCC[C@H]1CC[C@H]2[C@H](CCC)CCC[C@H]2N1	5839588	MPLWFJRXBSAKCA-CBBWQLFWSA-N	223.404	4.124	0	30	BIAC	
CO[C@@H]1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@@H]13	38648374	CAASAEIMOLBQBR-VLXAULBPSA-N	236.399	4.264	0	30	BIAC	
Cc1cc(C(C)C)c(O)c(C(C)C)c1C	34064508	HNBFCBIEQFLNAF-UHFFFAOYSA-N	206.329	4.256	0	30	BIAC	
CCc1cc2cc(Cl)ccc2nc1Cl	32099688	TXFBXNIYHNTZSB-UHFFFAOYSA-N	226.106	4.104	0	30	BIAC	
C[C@@H]1[C@@H]2CCCC=C2[C@@]2(C)C=CC=C[C@H]12	267327404	LAQZSBLRNYIKRR-COMQUAJESA-N	200.325	4.111	0	30	BIAC	
CCCc1ccc(NC2=NCCCCC2)cc1	93328040	YNOWEHFIZNJGQX-UHFFFAOYSA-N	230.355	4.024	0	30	BIAC	
O=C(O)CCCC[C@@H]1CC[C@@H]2CCCC[C@H]2C1	223755444	FOSUJQMSNUVRRG-RDBSUJKOSA-N	238.371	4.238	0	30	BIAC	
CC(=O)OC[C@@H]1CC=C(CCC=C(C)C)CC1	5158710	HTQLNWONIAXQKC-OAHLLOKOSA-N	236.355	4.022	0	30	BIAC	
Cc1ccc(Oc2cc(Cl)ccc2C=O)cc1	139674280	RZCDYQWIZRRSJB-UHFFFAOYSA-N	246.693	4.253	0	30	BIAC	
Nc1ccc(Nc2ccccc2)c2ccccc12	196290009	YWUWHTCGBJWXLU-UHFFFAOYSA-N	234.302	4.166	0	30	BIAC	
CC(=O)[C@@H](C)CC[C@H](C)CCC=C(C)C	33605119	WDQFBJRBQPVFJZ-OLZOCXBDSA-N	210.361	4.374	0	30	BIAC	
CC[C@H](C)CCCC(C)(C)OC(=O)C(C)C	33638359	LPTXTWZRUPEIGT-LBPRGKRZSA-N	228.376	4.181	0	30	BIAC	
C/C1=C/CC[C@@H](C)C(=O)CC/C(C)=C\CC1	38611198	RWVATVBAGFDQQL-HHBURTLHSA-N	220.356	4.438	0	30	BIAC	
Clc1ccc2c(c1)C=C(Br)CC2	149870695	RCJVLYIMTGSSSH-UHFFFAOYSA-N	243.531	4.022	0	30	BIAC	
Cc1c(C)c(C)c(CN2CCCCC2)c(C)c1C	4322051	YYGPUOMUDYTKQG-UHFFFAOYSA-N	245.410	4.215	0	30	BIAC	
CCC1(c2cc(C)cc(C)c2O)CCCC1	5819468	JEDRDNRBDGFAHS-UHFFFAOYSA-N	218.340	4.231	0	30	BIAC	
C=Cc1cccc(Oc2ccc(C)cc2)c1	39108907	FSRXDTUKHWRCCV-UHFFFAOYSA-N	210.276	4.430	0	30	BIAC	
FC(F)c1cc(Cl)c2cc(Cl)ccc2n1	61629962	QVKHMPBUGHNCTD-UHFFFAOYSA-N	248.059	4.479	0	30	BIAC	in-vitro
CCCCOC(=S)SCc1ccccc1	5514069	XJXMGBCUWITJAQ-UHFFFAOYSA-N	240.393	4.021	0	30	BIAC	
CCc1ccc2nc(Cl)c(CC)cc2c1	32099701	BHHPKCLHNBANBB-UHFFFAOYSA-N	219.715	4.013	0	30	BIAC	
CC1(C)[C@H]2CC[C@@H](C2)[C@@]12CC2(Cl)Cl	100062868	CGWZJKHGFXYCCI-NRPADANISA-N	219.155	4.007	0	30	BIAC	
CC[C@H](C)c1cccc([C@@H](C)CC)c1N	5317058	GCTRPALYLKYZIR-QWRGUYRKSA-N	205.345	4.296	0	30	BIAC	
CC(C)[C@H](Nc1ccccc1)c1ccccc1	21997640	WJPUHWWOXVFGQJ-INIZCTEOSA-N	225.335	4.496	0	30	BIAC	
CC1=C[C@@]2(C)C(C)(C)CCC[C@@]2(C)CC1=O	38171370	RLXROWVGHRKLQF-GJZGRUSLSA-N	220.356	4.128	0	30	BIAC	
CC[C@@H]1[C@H](C)CC(C)=CN1c1ccccc1	100261183	YMFBPHCRNAOFJF-UKRRQHHQSA-N	215.340	4.215	0	30	BIAC	
Cc1c(Cl)nc2cc(F)cc(F)c2c1Cl	113384590	PDWGALDZWMKKFJ-UHFFFAOYSA-N	248.059	4.128	0	30	BIAC	in-vitro
CC(C)[C@@H]1C[C@@H](C(C)C)OP(C(C)C)O1	38609318	YLEBHTZHRYJPKZ-RYUDHWBXSA-N	232.304	4.193	0	30	BIAC	
Oc1ccc(Cl)c2c1sc1ccccc12	480808	XDSVEJKOIRFIGF-UHFFFAOYSA-N	234.707	4.414	0	30	BIAC	
CCCc1cc(CCC)c(C=O)c(CCC)c1	33637311	XLBMUNUEKHFEFL-UHFFFAOYSA-N	232.367	4.357	0	30	BIAC	
CCCC[C@H](CC)CC[C@@H](CC)OC(C)=O	33637693	KZSOZUVVYMQOGE-UONOGXRCSA-N	228.376	4.325	0	30	BIAC	
Cc1ccc2c(c1)CC[C@@H](c1ccccc1)O2	39120026	NPTFYGOMFVUHHP-HNNXBMFYSA-N	224.303	4.061	0	30	BIAC	
CSc1ccc(Oc2ccccc2C=O)cc1	95935027	OMYYSYTUDYMRRI-UHFFFAOYSA-N	244.315	4.013	0	30	BIAC	
CC[C@H]1[C@@H](C)CC(C)=CN1c1ccccc1	100261200	YMFBPHCRNAOFJF-ZFWWWQNUSA-N	215.340	4.215	0	30	BIAC	
NCc1cccc(Oc2ccc3ccccc3c2)c1	69329900	NDZMEULKFVNNGV-UHFFFAOYSA-N	249.313	4.091	0	30	BIAC	in-vitro
CO[C@@]12CC[C@@H](C)[C@H]3C[C@@H](CC[C@]31C)C2(C)C	104941113	CHNNZHWOFUDAHP-GLKFPVFTSA-N	236.399	4.264	0	30	BIAC	
CC(=O)[C@@H]1CC[C@]2(C)[C@@H]3CC(C)(C)[C@H]3CC[C@@]12C	256463179	VKULDVJHYSRIAM-GFISCPRKSA-N	248.410	4.454	0	30	BIAC	
CC(C)CCC[C@@H](C)CCOC(=O)C(C)C	33606071	ZQSQUDUOKZGSMF-CYBMUJFWSA-N	228.376	4.038	0	30	BIAC	
CC(C)=CCSc1ccc(Cl)cc1	37594062	UYLXNFLIVPSLEL-UHFFFAOYSA-N	212.745	4.398	0	30	BIAC	
O=C1CCCCCCCCCCC/C=C\CO1	98089903	PSFKNEZPTNSWPX-BENRWUELSA-N	238.371	4.391	0	30	BIAC	
CC(C)=CCC/C(C)=C/CC[C@@H](C)CO	4262025	SVHDKVPXRARVAO-KADHNRKRSA-N	210.361	4.088	0	30	BIAC	
CCC(=O)CC[C@H]1C(C)=CCCC1(C)C	5768067	KUZMAEUMYSXKOU-ZDUSSCGKSA-N	208.345	4.128	0	30	BIAC	
CC1(C)[C@H]2CC[C@@H](C2)[C@]12CC2(Cl)Cl	256082853	CGWZJKHGFXYCCI-OYNCUSHFSA-N	219.155	4.007	0	30	BIAC	
C=Cc1ccc(OC)c(O[C@@H]2CCCC=C2C)c1	2265351466	AVCDVMNAXLESOQ-CQSZACIVSA-N	244.334	4.216	0	30	BIAC	
CC[C@@H](C)c1ccc(O)c(C(C)(C)C)c1	5922766	YHMYLDCYUHBSNP-SNVBAGLBSA-N	206.329	4.203	0	30	BIAC	
CCc1cc2c(C)cc(C)cc2nc1Cl	32099716	WPRZDHDBYLXPMD-UHFFFAOYSA-N	219.715	4.067	0	30	BIAC	
CCO[C@@H](C)/C=C/[C@@H]1C(C)=CCCC1(C)C	44710352	OBPLZLQGJGRDSL-XACNLCELSA-N	222.372	4.350	0	30	BIAC	
Cc1ccc(-c2cccc(C=O)c2)cc1Cl	4204215	IONVCUOGOLYMQU-UHFFFAOYSA-N	230.694	4.128	0	30	BIAC	
Fc1cc(F)cc(-c2nc3ccccc3s2)c1	95934854	OGYOVVLJBWGWNX-UHFFFAOYSA-N	247.269	4.242	0	30	BIAC	
CC[C@H](C)c1ccc(O)c(C(C)(C)C)c1	5925489	YHMYLDCYUHBSNP-JTQLQIEISA-N	206.329	4.203	0	30	BIAC	
CO[C@@H]1CCC(C)(C)[C@@]23CC[C@@H](C2)C(C)(C)[C@H]13	38648370	CAASAEIMOLBQBR-ZWUHOBOKSA-N	236.399	4.264	0	30	BIAC	
CC(C)=CC(=O)C1=C(C)CC(C)(C)CC1	33611089	RLDRENCYLPKBFK-UHFFFAOYSA-N	206.329	4.048	0	30	BIAC	
CCO[C@@H](C)OC/C=C(/C)CCC=C(C)C	5860531	XJMAAOIVFHDJAK-QLKUMGTLSA-N	226.360	4.078	0	30	BIAC	
Cc1noc(C)c1-c1ccc2sccc2c1	71261321	QIJGVBXFEUNYLQ-UHFFFAOYSA-N	229.304	4.173	0	30	BIAC	
Cc1ccc(C(=O)O)c(Cl)c1-c1ccccc1	85472127	CMFFLYWHGOFUIJ-UHFFFAOYSA-N	246.693	4.014	0	30	BIAC	
C/C(=C\CCc1ccoc1)Cc1cc(C)co1	85995863	RLEJDNXLEULCOM-UUILKARUSA-N	230.307	4.303	0	30	BIAC	
CN(C)CCCP(C(C)(C)C)C(C)(C)C	90502566	YOWQVNQEDJQEGB-UHFFFAOYSA-N	231.364	4.017	0	30	BIAC	
Cc1ccc(C)c2c1[nH]c1ccc(F)cc12	137214319	MGRKARAWKHKGIS-UHFFFAOYSA-N	213.255	4.077	0	30	BIAC	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NCc1ccccc1	4336222	QVMPHRHVMPNHQF-DJIMGWMZSA-N	245.410	4.237	0	30	BIAC	
CC[C@H](C)c1cccc([C@H](C)CC)c1N	5316971	GCTRPALYLKYZIR-PHIMTYICSA-N	205.345	4.296	0	30	BIAC	
CCCc1cc(Cl)c2c(F)ccc(F)c2n1	36075719	SVBUQYIRNZLAAL-UHFFFAOYSA-N	241.668	4.119	0	30	BIAC	
CCCCCC[C@H](C)OC(=O)C[C@H]1C=CCC1	5820530	DGKKEXMAGIKVTE-KBPBESRZSA-N	238.371	4.245	0	30	BIAC	
C1CCCCC[C@H]2OCC[C@H]2CCCC1	34346388	BXUHYORBIXEKMH-ZIAGYGMSSA-N	210.361	4.306	0	30	BIAC	
CC(C)(C)c1nc2ccc(Cl)cc2s1	35076862	JZQPJXFQYXZRIG-UHFFFAOYSA-N	225.744	4.247	0	30	BIAC	
c1ccc([C@H]2CCC[C@H](c3ccccc3)N2)cc1	39369313	RIZNREVBQZUGTM-IAGOWNOFSA-N	237.346	4.243	0	30	BIAC	
C[C@H](c1ccccc1)c1cn(C)c2ccccc12	238790741	BLTJRTDMKNJPIZ-CYBMUJFWSA-N	235.330	4.330	0	30	BIAC	
C[C@@H]1CCC[C@@H](C[C@@H](C(=O)O)c2ccccc2)C1	218128214	VNZWBYVUSPBWDS-UMVBOHGHSA-N	246.350	4.071	0	30	BIAC	
CC[C@@H](C)c1cccc(O)c1[C@H](C)CC	38612139	ROOPEIGRBDVOKP-GHMZBOCLSA-N	206.329	4.419	0	30	BIAC	
CC1=CC[C@]23[C@H]1[C@H]2[C@H](C(C)C)CC[C@H]3C	8234284	XUEHVOLRMXNRKQ-KHMAMNHCSA-N	204.357	4.271	0	30	BIAC	endogenous,in-man
CCCC[C@@H](CC)COC(=O)[C@@H]1CC=CCC1	5821802	OOBVOBFENTULJB-ZIAGYGMSSA-N	238.371	4.102	0	30	BIAC	
CCCC[C@H](CC)COc1ccsc1	34303419	VYKRLIYPHRWOEN-NSHDSACASA-N	212.358	4.343	0	30	BIAC	
ClC1=Nc2ccccc2Oc2ccccc21	3883031	USQRYWGUCOATEU-UHFFFAOYSA-N	229.666	4.109	0	30	BIAC	
CC(C)N[C@@H](Cc1ccccc1)c1cccs1	33877392	AVZZGNZZWAWWIR-AWEZNQCLSA-N	245.391	4.030	0	30	BIAC	
CC/C=C\C/C=C/C/C=C\CCCOC(C)=O	38615547	WSXRBDKQLAZFRN-BKMIETEFSA-N	236.355	4.189	0	30	BIAC	
O=C(/C=C/Cl)c1ccc(-c2ccccc2)cc1	2032850	IPQGILWDLLCCRZ-ZHACJKMWSA-N	242.705	4.289	0	30	BIAC	
CCC(C)(C)C1CCC(C[C@@H](C)CO)CC1	38647867	VUDFQMZLNWAJIS-IYXRBSQSSA-N	226.404	4.248	0	30	BIAC	
CN(C)CC[C@@H](c1ccccc1)C1CCCCC1	1481846	AJDSHXKJJDQZCJ-KRWDZBQOSA-N	245.410	4.302	0	30	BIAC	in-man
CC(C)N1[C@@H](c2ccccc2)[C@@H]1c1ccccc1	4976889	QZCSIAPWHFXTLJ-IRXDYDNUSA-N	237.346	4.193	0	30	BIAC	
FC(F)(F)c1ccc(Nc2ccccc2)cc1	38313630	PCBLLVOSVHORQA-UHFFFAOYSA-N	237.224	4.449	0	30	BIAC	
CCC(C)(C)C1CCC(C[C@H](C)CO)CC1	38647868	VUDFQMZLNWAJIS-HSBZDZAISA-N	226.404	4.248	0	30	BIAC	
Cc1ccc(-c2csc(-c3ccc[nH]3)n2)cc1	229012694	HMYCJMGYQIYYCK-UHFFFAOYSA-N	240.331	4.114	0	30	BIAC	
C1=C(Cc2ccccc2)CCc2ccccc21	96328778	DMNITMMCUNYUKZ-UHFFFAOYSA-N	220.315	4.259	0	30	BIAC	
CC1(C)OCC[C@@H]2C[C@@H]3CCCC[C@@H]3C[C@H]21	148172882	LASFLQOBUGTTCJ-REWJHTLYSA-N	222.372	4.018	0	30	BIAC	
Oc1c(Cl)cc(Cl)cc1-c1ccccc1	1641216	AFXPPGXJWHJULD-UHFFFAOYSA-N	239.101	4.366	0	30	BIAC	biogenic,in-vitro
C(=C1CCCC1)c1nc2ccccc2s1	45237797	BWKSOLMVLLWPJZ-UHFFFAOYSA-N	215.321	4.254	0	30	BIAC	
Brc1ccccc1C1CCCC1	72193184	MCDPIKOPJDSYAD-UHFFFAOYSA-N	225.129	4.107	0	30	BIAC	
CC1(C)CC2=CCCC2=C([Si](C)(C)C)O1	196259734	GSXGLXHSXUWUKU-UHFFFAOYSA-N	222.404	4.037	0	30	BIAC	
COCCC/C=C1\C(C)(C)[C@H]2CC[C@@]1(C)C2	111900439	XMLQMWOIFMVPFQ-KJNXOPIYSA-N	222.372	4.186	0	30	BIAC	
CCO[C@H](C)OC/C=C(/C)CCC=C(C)C	5861092	XJMAAOIVFHDJAK-ZVHGMHCTSA-N	226.360	4.078	0	30	BIAC	
CCCCCC[C@H](CCCCC)OC(C)=O	44082509	NVXQBOWBMCEXGU-AWEZNQCLSA-N	228.376	4.469	0	30	BIAC	
N#CC(C#N)(C1CCCCC1)C1CCCCC1	32227259	IBFSBJXZXIXAEQ-UHFFFAOYSA-N	230.355	4.181	0	30	BIAC	
CC[C@@H](C)c1cc(Cl)c(O)c(Cl)c1	32152590	DZKJAGRVOGNQGW-ZCFIWIBFSA-N	219.111	4.213	0	30	BIAC	
CCc1oc(C)c(-c2ccccc2)c1C	39100623	HMDQNFSAJBYSBE-UHFFFAOYSA-N	200.281	4.126	0	30	BIAC	
CC[C@H](C)C(=O)O[C@@H]1C[C@@H](C)CC[C@H]1C(C)C	256081003	FGHREPYEIHRUKM-XDQVBPFNSA-N	240.387	4.037	0	30	BIAC	in-vitro
CCOc1cc(Cl)c(Cl)cc1Cl	1511369	XMLUZDBYNTZUSI-UHFFFAOYSA-N	225.502	4.046	0	30	BIAC	
Cn1cc(Sc2ccccc2)c2ccccc21	34428845	VUMAOSLVZGFDAT-UHFFFAOYSA-N	239.343	4.330	0	30	BIAC	
CC(=O)[C@@H](C)CC1CCC(C(C)C)CC1	38613454	AOQWZIUVPJRSBX-XGNXJENSSA-N	210.361	4.064	0	30	BIAC	
CC(=O)C1=C[C@@H]2CCCC[C@@H]2[C@H]2CCCC[C@@H]12	1594852	DJIJJFMTWUCSTI-BYNSBNAKSA-N	232.367	4.128	0	30	BIAC	
CC(C)(C)c1ccc(-c2cncc(Cl)n2)cc1	88675080	BAPSONZYIILSJB-UHFFFAOYSA-N	246.741	4.095	0	30	BIAC	
C=CSC(=S)N(CCCC)CCCC	96332194	GCBXVMSJVPXPHN-UHFFFAOYSA-N	231.430	4.050	0	30	BIAC	
CC(C)[C@@H]1C[C@H](C(C)C)OP(C(C)C)O1	38609316	YLEBHTZHRYJPKZ-ODOQXGPZSA-N	232.304	4.193	0	30	BIAC	
Clc1cccc2c(Br)csc12	211158285	QOULZEDPDFSRRK-UHFFFAOYSA-N	247.544	4.317	0	30	BIAC	
CC(=O)CC(C)(C)C1CCC(C(C)C)CC1	5440507	RLPJJOKZQQYRCM-UHFFFAOYSA-N	224.388	4.454	0	30	BIAC	
c1ccc2c(c1)ccn2Cn1ccc2ccccc21	2559464	GKPRHNRFBQINRC-UHFFFAOYSA-N	246.313	4.102	0	30	BIAC	
Cc1ccc(NC(=N)c2ccccc2)cc1Cl	31571800	RRAAXVNDOQYYAW-UHFFFAOYSA-N	244.725	4.086	0	30	BIAC	
CC(C)(C)c1nc(-c2ccccc2)cs1	32235463	UCZAMKGOAGZBPP-UHFFFAOYSA-N	217.337	4.108	0	30	BIAC	
C1=C[C@H]2c3ccccc3[C@H]1C2c1ccccc1	137253328	ZGRKXSIDOZINMB-HOTGVXAUSA-N	218.299	4.221	0	30	BIAC	
CCC/C=C\C[C@H]1CCCCC(=O)[C@H]1C	39105677	KIIAGLDYTCBONB-IBPBTGAJSA-N	208.345	4.128	0	30	BIAC	
CC(C)c1cc2c(cc1O)C(C)(C)CC2(C)C	33611106	BNMAIYLEWZZFLO-UHFFFAOYSA-N	232.367	4.475	0	30	BIAC	
C[C@@H]1[C@@H]2CCCC=C2[C@]2(C)C=CC=C[C@H]12	267327406	LAQZSBLRNYIKRR-QVHKTLOISA-N	200.325	4.111	0	30	BIAC	
CCc1ccc(-c2csc(Cl)n2)cc1	41243730	ICGKCKOOMPIEIR-UHFFFAOYSA-N	223.728	4.026	0	30	BIAC	
CC(C)CCC[C@@H](C)CCOC(=O)CC(C)C	33606075	SJACRECVLUMNHU-CQSZACIVSA-N	242.403	4.428	0	30	BIAC	
Clc1cc(-c2cccc(Cl)c2Cl)no1	84192739	YXJSZNHTTUPXQA-UHFFFAOYSA-N	248.496	4.302	0	30	BIAC	
CCCC[C@@H](C)N(CCCC)CCCC	199521770	WMJSFJJSJHUGOW-CQSZACIVSA-N	213.409	4.467	0	30	BIAC	
CC(=O)O[C@@H](C)CC/C=C(/C)CCC=C(C)C	2137479	BXGLLMNDXKACMT-ZVHGMHCTSA-N	238.371	4.411	0	30	BIAC	
CCCCCC/C(CCCC)=C1/CCOC1=O	238790138	ZAIGXBHPYFYBRM-YPKPFQOOSA-N	238.371	4.391	0	30	BIAC	
CCCCCC[C@@H](C)c1ccc(O)cc1	5820417	DJQPEGRPSMOYLI-GFCCVEGCSA-N	206.329	4.466	0	30	BIAC	
Clc1cccc(-c2ccccc2Cl)n1	84025442	VOHVZQSTKSYKQX-UHFFFAOYSA-N	224.090	4.055	0	30	BIAC	in-vitro
CSCCCCCCCCSC	34222438	OTUZKPMBGUDHLC-UHFFFAOYSA-N	206.420	4.053	0	30	BIAC	
CC(C)=CCC/C(C)=C/CC[C@H](C)CO	2575149	SVHDKVPXRARVAO-SSUFTNFISA-N	210.361	4.088	0	30	BIAC	
CCCC[C@H](CC)COC(=O)[C@@H]1CC=CCC1	5822122	OOBVOBFENTULJB-UONOGXRCSA-N	238.371	4.102	0	30	BIAC	
CC(C)=CCC/C(C)=C/COC(C)(C)C	38615559	OSIVVAJCXDMLCS-JLHYYAGUSA-N	210.361	4.494	0	30	BIAC	
C[C@@]1(c2ccc(Cl)cc2)CC1(Cl)Cl	90486753	OCHIAXYXHFOANO-VIFPVBQESA-N	235.541	4.175	0	30	BIAC	
CCCC[C@H](CC)COC(=O)CC(C)(C)C	33609557	JJWQSQQIIZKVMT-LBPRGKRZSA-N	228.376	4.182	0	30	BIAC	
C[C@@H](c1ccccc1)c1cn(C)c2ccccc12	238790742	BLTJRTDMKNJPIZ-ZDUSSCGKSA-N	235.330	4.330	0	30	BIAC	
CC(C)(C)c1ccccc1NCc1ccco1	36956493	UDDPTBRKVVWREA-UHFFFAOYSA-N	229.323	4.189	0	30	BIAC	
O=C1CCCC/C=C/C[C@@H](c2ccccc2)C1	536558959	KORJBGFOUIHKRT-FIMWJMCYSA-N	228.335	4.250	0	30	BIAC	
CCCCC[C@H]1CC[C@@H](OC(=O)CCC)C1	33608275	MVXQRSHCSLQAQL-QWHCGFSZSA-N	226.360	4.079	0	30	BIAC	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](Cc1ccccn1)C2	256011371	XNJSUSZCIUSQHU-ZENOOKHLSA-N	229.367	4.087	0	30	BIAC	
Cc1ccc(Oc2ccc3[nH]ccc3c2)cc1	147375719	ZSOCQTZLGYVLKL-UHFFFAOYSA-N	223.275	4.269	0	30	BIAC	
C[C@H]1[C@H]2C[C@@H](C[C@H]2C2CCC(=O)CC2)C1(C)C	256083199	JDCNLAJKUCCOHO-FATJJJSSSA-N	234.383	4.064	0	30	BIAC	
CC(=O)[C@H]1CC=C(CCC=C(C)C)CC1	2106608	OPMMVURHZYBANA-AWEZNQCLSA-N	206.329	4.048	0	30	BIAC	biogenic
C1CCCCC[C@H]2OCC[C@@H]2CCCC1	34346386	BXUHYORBIXEKMH-UONOGXRCSA-N	210.361	4.306	0	30	BIAC	
Cc1ccc(Oc2ccc(Cl)cc2)cc1	39245405	PRMQIOLGISAQSB-UHFFFAOYSA-N	218.683	4.441	0	30	BIAC	
CCC[C@@H](C)CCCCC[C@@H](C)C(=O)OC	141668540	WNNNNJOPCSUOIZ-CHWSQXEVSA-N	228.376	4.182	0	30	BIAC	
CCCC[C@H](CC)C(=O)O[C@@H](C)CC(C)C	33608542	YUSDQWVZOMAKLP-STQMWFEESA-N	228.376	4.181	0	30	BIAC	
Cc1ccnc(-c2cccc(C(F)(F)F)c2)c1	21994571	NNQVWFKURXYJOV-UHFFFAOYSA-N	237.224	4.076	0	30	BIAC	
C(=C/c1ccccc1)\CCc1ccccc1	14880527	NJJOGKAVAWZLAU-NTUHNPAUSA-N	208.304	4.333	0	30	BIAC	in-vitro
CC[C@@H]1CCCCCCCCCC(=O)C1	39101453	NDXMKCXFCOKTDU-CYBMUJFWSA-N	210.361	4.496	0	30	BIAC	
CCc1cc2cc(Cl)cc(C)c2nc1Cl	32099686	ZYRWSUAIIDHWBB-UHFFFAOYSA-N	240.133	4.412	0	30	BIAC	
c1ccc2c(c1)N[C@H](c1cccc3ccccc13)O2	144656	UHPDKQUNFWXHGC-KRWDZBQOSA-N	247.297	4.343	0	30	BIAC	
Sc1ccc(-c2ccc(S)s2)s1	216512146	KXJOYLBITYGKEJ-UHFFFAOYSA-N	230.404	4.054	0	30	BIAC	
CCCCC/C=C\C=C\C(=O)OCCCC	33953794	UMJOARCRXWBCAQ-XAZJVICWSA-N	224.344	4.022	0	30	BIAC	
CC[C@@H](C)C(=O)OC/C=C(\C)CCC=C(C)C	5922016	PEQMAZJTEUEQJP-JWAFFJSPSA-N	238.371	4.268	0	30	BIAC	endogenous,in-man
C[C@@H]1C[C@H]([C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)CCC1=O	256082842	CGSMXRDFGNFLPX-CVXDVXMKSA-N	248.410	4.454	0	30	BIAC	
CC(=O)CC(=O)c1cccc(C(C)C)c1C(C)C	111896838	MAIKJEHQRKKPLL-UHFFFAOYSA-N	246.350	4.095	0	30	BIAC	
Brc1ccccc1SC1CCC1	39711888	TUWKNYHPIDWUGA-UHFFFAOYSA-N	243.169	4.094	0	30	BIAC	
N=[S@@](c1ccc(Cl)cc1)c1cccs1	4351608	UPISUGGUUWYKBT-CQSZACIVSA-N	241.768	4.200	0	30	BIAC	
CC(C)=CCC[C@H](C)CCOC(=O)CC(C)C	5360100	WZTNQQJXPYEGAF-AWEZNQCLSA-N	240.387	4.348	0	30	BIAC	endogenous,in-man
CC(=O)[C@@H]1CC[C@]2(C)[C@@H]3CC(C)(C)[C@@H]3CC[C@]12C	256463181	VKULDVJHYSRIAM-JYXJIEJFSA-N	248.410	4.454	0	30	BIAC	
COc1c(OC)c2ccccc2c2ccccc12	114526583	RSVPDHZJHULKHF-UHFFFAOYSA-N	238.286	4.010	0	30	BIAC	
Cc1ccnc(-c2ccc(C(C)C)cc2)c1	21994584	MGPPCPPFIUIAGM-UHFFFAOYSA-N	211.308	4.180	0	30	BIAC	
C[C@@H](c1ccccc1)c1ccc(O)c(Cl)c1	33607115	LMEXXUGPTZYJQU-JTQLQIEISA-N	232.710	4.197	0	30	BIAC	
C/C(=C\C[C@@]1(C)CCCCC1=O)[Si](C)(C)C	198234992	DCCHCHZKUANEGS-BRADTZPFSA-N	238.447	4.350	0	30	BIAC	
CC1(C)OCC[C@@H]2C[C@@H]3CCCC[C@H]3C[C@H]21	256441011	LASFLQOBUGTTCJ-IGQOVBAYSA-N	222.372	4.018	0	30	BIAC	
CC(=O)C1=C[C@@H]2CCCC[C@@H]2[C@H]2CCCC[C@H]12	5601887	DJIJJFMTWUCSTI-XQLPTFJDSA-N	232.367	4.128	0	30	BIAC	
c1ccc(Cc2occ3ccccc23)cc1	39255086	WJKWZAWTLXQRRB-UHFFFAOYSA-N	208.260	4.024	0	30	BIAC	
[N-]=[N+]=Nc1ccc(OCc2ccccc2)cc1	223496980	VZYHXSUUTPIDFW-UHFFFAOYSA-N	225.251	4.207	0	30	BIAC	
CN(C)CC[C@H](c1ccccc1)C1CCCCC1	2015666	AJDSHXKJJDQZCJ-QGZVFWFLSA-N	245.410	4.302	0	30	BIAC	in-man
CC(=O)[C@H](C)C[C@@H]1[C@H](C)CCCC1(C)C	6030818	NSCHHIJUBNTNRY-NQBHXWOUSA-N	210.361	4.064	0	30	BIAC	
CCCC[C@@H](CC)CC[C@@H](CC)OC(C)=O	33637692	KZSOZUVVYMQOGE-ZIAGYGMSSA-N	228.376	4.325	0	30	BIAC	
CC(C)CCCCCOC(=O)c1ccccc1	5758440	ONAJCHYEVMVJQN-UHFFFAOYSA-N	234.339	4.060	0	30	BIAC	
Clc1snc(-c2ccccc2)c1Cl	113841134	ZJKHEBUQSRIKHN-UHFFFAOYSA-N	230.119	4.117	0	30	BIAC	
CCCCC(=O)Oc1c(Cl)cccc1Cl	33605957	ISMFOXVVLSHSRJ-UHFFFAOYSA-N	247.121	4.089	0	30	BIAC	
CC[C@H](O)/C(C)=C/C[C@H]1CC=C(C)C1(C)C	33953506	ZLXFAZWQPGECHI-OVGBVBOLSA-N	222.372	4.086	0	30	BIAC	
Clc1ccc(-c2c[nH]c3ccccc23)cc1	34529471	FBSWPFFKBBRXJB-UHFFFAOYSA-N	227.694	4.488	0	30	BIAC	
CC(C)(C)OC(=O)Nc1ccc(C(C)(C)C)cc1	111417	QMSTYFWSKOAMSX-UHFFFAOYSA-N	249.354	4.331	0	30	BIAC	
Nc1ccc2c(c1)-c1cccc3cccc-2c13	5421145	SMSRNTQALUJAHQ-UHFFFAOYSA-N	217.271	4.069	0	30	BIAC	
CC[C@H](C)c1cc(Cl)c(O)c(Cl)c1	32152595	DZKJAGRVOGNQGW-LURJTMIESA-N	219.111	4.213	0	30	BIAC	
C=CC(=O)OC[C@H](CCCC)CCCCCC	33610969	YIQQHZJOSHVSCQ-CQSZACIVSA-N	240.387	4.492	0	30	BIAC	
C=CC(=O)OCCCCCCCCCC(C)C	33854735	BVQFZORZFCJQGB-UHFFFAOYSA-N	240.387	4.492	0	30	BIAC	
CC1(C)C[C@]2(C(C)(C)C)C[C@@]2(C(C)(C)C)C1=O	111351054	BPSOBKPRRBSNAW-CVEARBPZSA-N	236.399	4.454	0	30	BIAC	
CC(C)[Si](C(=O)C(F)F)(C(C)C)C(C)C	195941763	NXWPMQAQSPHWBO-UHFFFAOYSA-N	236.378	4.039	0	30	BIAC	
C=Cc1ccc2ccc(Br)cc2c1	117884117	BYCATLDSVRNLFJ-UHFFFAOYSA-N	233.108	4.245	0	30	BIAC	
Clc1sc(Cl)c2ccccc12	34454618	WLWOLJZSKYXOOQ-UHFFFAOYSA-N	203.093	4.208	0	30	BIAC	in-vitro
CC1(C)CC[C@H]1c1ccc(Br)cc1	139925261	OAGXPUVMNXAEAB-NSHDSACASA-N	239.156	4.353	0	30	BIAC	
C[C@]1(c2ccc(Cl)cc2)CC1(Cl)Cl	90486751	OCHIAXYXHFOANO-SECBINFHSA-N	235.541	4.175	0	30	BIAC	
c1cc2ccc1OCCCCCCCCCO2	263617035	LTROLYACVISZRU-UHFFFAOYSA-N	234.339	4.189	0	30	BIAC	
CC(=O)O[C@@]1(C)CCCC[C@@H]1C1CCCCC1	38633243	BFMHEASWINLVIZ-CABCVRRESA-N	238.371	4.079	0	30	BIAC	
CC1=CC[C@H]2[C@@H]3[C@H](C(C)C)CC[C@@]2(C)[C@H]13	2555230	VLXDPFLIRFYIME-BTFPBAQTSA-N	204.357	4.271	0	30	BIAC	biogenic,in-vitro
CCC/C=C(\CC)CNc1ccccc1	33953604	BYYMMAFVCCUWRF-UKTHLTGXSA-N	203.329	4.235	0	30	BIAC	
O=C(O)CCCCCCC[C@H]1C=CCCC1	114723220	DJQMMWKAWXTEJA-ZDUSSCGKSA-N	224.344	4.158	0	30	BIAC	
C[C@@]12C3=CC=CC1=CC=C1C=CC=C(C=C3)[C@]12C	261513235	SHCAFRNIXFPCQX-IYARVYRRSA-N	232.326	4.428	0	30	BIAC	
C[C@H](C(=O)O)c1ccc([C@H]2CCCC[C@@H]2C)cc1	4213855	DXKIKFNSKJTQBC-HUBLWGQQSA-N	246.350	4.168	0	30	BIAC	in-man
Cc1cc2cc(Cl)cc(C)c2nc1Cl	20271044	HDDACKRDNQOPQG-UHFFFAOYSA-N	226.106	4.158	0	30	BIAC	
CCC1(CC)C=C[C@H](C2=CCCCC2)O1	39101126	RRKHYCWXFSNVQU-CYBMUJFWSA-N	206.329	4.001	0	30	BIAC	
CC1(C)CCC(c2ccc(O)cc2)CC1	72232956	RLOXWMQXHTZWJS-UHFFFAOYSA-N	204.313	4.076	0	30	BIAC	
Cc1cc(C)c2c(Cl)cc(Cl)nc2c1	82788799	WCBRZKURKFESLW-UHFFFAOYSA-N	226.106	4.158	0	30	BIAC	
O=C1CCCCCCCC/C=C\CCCO1	98090382	YCLVXFHZYKOPCC-ALCCZGGFSA-N	224.344	4.000	0	30	BIAC	
Oc1ccccc1-c1cc(Cl)ccc1Cl	2521526	LKDWVOYFEVHMEJ-UHFFFAOYSA-N	239.101	4.366	0	30	BIAC	biogenic,in-vitro
Cc1nc(-c2ccccc2)[nH]c1-c1ccccc1	22000845	WELZFURMIFFATQ-UHFFFAOYSA-N	234.302	4.052	0	30	BIAC	
Cc1cc2c(Cl)ccc(C)c2nc1Cl	20271052	NYMIHGPHXWRAOV-UHFFFAOYSA-N	226.106	4.158	0	30	BIAC	
Clc1cc(Cl)c2cccc3c2c1CC3	96328846	JCKOBQQABHVKOP-UHFFFAOYSA-N	223.102	4.245	0	30	BIAC	in-vitro
ClC(Cl)=CC(Cl)=C(Cl)Cl	2002598	WVFBDVFCOCLEFM-UHFFFAOYSA-N	226.317	4.191	0	30	BIAC	
CC(C)Oc1ccc([C@@H]2CC2(Cl)Cl)cc1	5760997	WGMNKUNLCDITTI-NSHDSACASA-N	245.149	4.135	0	30	BIAC	
CCCCCC[C@H](C)NCc1ccccc1	20305224	ORZBDKMLKMMQES-AWEZNQCLSA-N	219.372	4.135	0	30	BIAC	in-vitro
Cc1c(C(C)C)cc(O)c(C(C)C)c1C	34064503	MEWKMHMKBLDOOH-UHFFFAOYSA-N	206.329	4.256	0	30	BIAC	
C=CC(=O)OC[C@@H](CCCC)CCCCCC	33610970	YIQQHZJOSHVSCQ-AWEZNQCLSA-N	240.387	4.492	0	30	BIAC	
CC(C)CCC[C@H](C)C1(O)CCC(C)CC1	32136567	BSXBMEUVXIUQEH-SLTAFYQDSA-N	226.404	4.390	0	30	BIAC	
C/C1=C/CC[C@H](C)C(=O)CC/C(C)=C\CC1	38611199	RWVATVBAGFDQQL-DMKSFABKSA-N	220.356	4.438	0	30	BIAC	
CCO[C@H](C)/C=C/[C@@H]1C(C)=CCCC1(C)C	44710355	OBPLZLQGJGRDSL-NPUYYSGSSA-N	222.372	4.350	0	30	BIAC	
CCOc1cccc(Nc2ccc(C)cc2)c1	98090858	IRNNGDCIAYKZKB-UHFFFAOYSA-N	227.307	4.137	0	30	BIAC	
O=C(O)CCCC[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	223755391	FOSUJQMSNUVRRG-HZSPNIEDSA-N	238.371	4.238	0	30	BIAC	
Fc1ccc(C=Cc2nc3ccccc3o2)cc1	2265239505	SXCDZRRNQFULCM-UHFFFAOYSA-N	239.249	4.137	0	30	BIAC	
CCCC(=O)OC(C)(C)CCC[C@H](C)CC	33638362	XXNUYFMLMIVIND-GFCCVEGCSA-N	228.376	4.325	0	30	BIAC	
CC(C)(C1CCCCC1)C1CCC(O)CC1	38655008	SOEDCPFFUZMBNX-UHFFFAOYSA-N	224.388	4.144	0	30	BIAC	
CCOC1=C[C@@H]2C(C)(C)CCC[C@]2(C)C=C1	39098872	NOUYMBIGCGFQHM-UKRRQHHQSA-N	220.356	4.309	0	30	BIAC	
CCOC1=C[C@@H]2C(C)(C)CCC[C@@]2(C)C=C1	39098874	NOUYMBIGCGFQHM-HIFRSBDPSA-N	220.356	4.309	0	30	BIAC	
CC(C)(C)C(=S)Nc1cccc(Cl)c1	1043250	ZWCKLOUEYAKMFF-UHFFFAOYSA-N	227.760	4.125	0	30	BIAC	
CCCc1c(O)c(Cl)cc(Cl)c1Cl	32237762	MXYBGBYJNHYRSG-UHFFFAOYSA-N	239.529	4.305	0	30	BIAC	
CC(C)c1cccc(C2CCCC2)c1O	33611094	QAASULYKVXLJKW-UHFFFAOYSA-N	204.313	4.173	0	30	BIAC	
CC[C@H](C1=CCCC=C1)c1cc(C)ccc1O	35569910	OWJQQFPCMHZNQN-CQSZACIVSA-N	228.335	4.471	0	30	BIAC	
O=C(O)CCCC[C@@H]1CC[C@H]2CCCC[C@H]2C1	299803271	FOSUJQMSNUVRRG-MCIONIFRSA-N	238.371	4.238	0	30	BIAC	
CC[C@@H](O)/C(C)=C/C[C@@H]1CC=C(C)C1(C)C	5924238	ZLXFAZWQPGECHI-VAZNYKRKSA-N	222.372	4.086	0	30	BIAC	
CCC/C=C\C[C@@H]1CCCCC(=O)[C@H]1C	39105676	KIIAGLDYTCBONB-AGFGORMFSA-N	208.345	4.128	0	30	BIAC	
Clc1cccc2c1C=Cc1ccccc1C2	238790280	ZJTKKUZERCVBKU-UHFFFAOYSA-N	226.706	4.415	0	30	BIAC	
CC(C)[C@H]1CCC[C@@H](C(C)(C)C[C@H](C)O)C1	256083187	IQXYUFKOYXBUEK-MELADBBJSA-N	226.404	4.246	0	30	BIAC	
CC[C@H](C)CN(C[C@@H](C)CC)C[C@H](C)CC	34266351	JZFBJRHPXVDQIM-SOUVJXGZSA-N	227.436	4.427	0	30	BIAC	
CCCCCC[C@H](C)OC(=O)C[C@@H]1C=CCC1	5820531	DGKKEXMAGIKVTE-UONOGXRCSA-N	238.371	4.245	0	30	BIAC	
CCc1nc(-c2ccc(Cl)cc2)cs1	139327	CFVFCXSQSADCGC-UHFFFAOYSA-N	223.728	4.026	0	30	BIAC	
CCC1CCC(C(C)(C)CC(C)=O)CC1	5509305	NUUIYEWNUZLOKL-UHFFFAOYSA-N	210.361	4.208	0	30	BIAC	
CC[Si](CC)(CC)C(Cl)=C(F)F	195924923	HXNGZCTYVCOMIK-UHFFFAOYSA-N	212.743	4.381	0	30	BIAC	
CC1=CCC[C@H](C)CC(=O)c2c(C)coc2C1	255970106	DSKCIJFGYRMPRF-JTQLQIEISA-N	232.323	4.080	0	30	BIAC	
Clc1ccc2sc(-c3ccncc3)nc2c1	39317757	MSJOXDBWDRAALP-UHFFFAOYSA-N	246.722	4.012	0	30	BIAC	
CCC[C@H](c1ccc(OCC)cc1)N(CC)CC	38611142	MCMDZOBYKFZGPC-MRXNPFEDSA-N	249.398	4.268	0	30	BIAC	
CC[C@H](C)c1c(O)cccc1[C@H](C)CC	38612137	ROOPEIGRBDVOKP-MNOVXSKESA-N	206.329	4.419	0	30	BIAC	
CCC[C@H](CO)CC[C@H]1CC=C(C)C1(C)C	38634018	GRZGHPUCFCQWND-UONOGXRCSA-N	224.388	4.168	0	30	BIAC	
CC[C@H](CCCC[C@@H](CC)SC)OC	32219765	CETCQZRWHPBUBX-VXGBXAGGSA-N	218.406	4.113	0	30	BIAC	
Cc1cccc2c1[C@H](C)c1ccccc1O2	113670782	ZUANWCRGAGIBLD-LLVKDONJSA-N	210.276	4.253	0	30	BIAC	
c1ccc([C@@H]2CCc3ccccc3S2)cc1	5934267	NRYGFMAOIPXXBW-HNNXBMFYSA-N	226.344	4.466	0	30	BIAC	
CCC(=O)OCCCC[C@@H](C)CC(C)(C)C	33609517	AKFFNAUHVIDQFU-GFCCVEGCSA-N	228.376	4.182	0	30	BIAC	
CC(C)(C)CNc1ccnc2cc(Cl)ccc12	110382127	YBJTZUHHCWIXAI-UHFFFAOYSA-N	248.757	4.346	0	30	BIAC	
C1=C2c3ccccc3-c3cccc(c32)CC1	104838857	MBXXMPNBVQQJEL-UHFFFAOYSA-N	204.272	4.045	0	30	BIAC	
CCN(CC)Cc1c(C)c(C)c(C)c(C)c1C	4322070	ZHISQQPQTFOUCP-UHFFFAOYSA-N	233.399	4.071	0	30	BIAC	
CC(=O)/C(C)=C/C[C@H](C)CCC=C(C)C	33953286	FJHNHGPWIXCZGA-GMCKNXKJSA-N	208.345	4.294	0	30	BIAC	
CCCCc1cccc(O)c1CCCC	33506073	NSENZNPLAVRFMJ-UHFFFAOYSA-N	206.329	4.077	0	30	BIAC	
CCCCCC[C@@H](CCCCC)OC(C)=O	44082506	NVXQBOWBMCEXGU-CQSZACIVSA-N	228.376	4.469	0	30	BIAC	
CC1=C2C[C@H](C(C)(C)O)CC[C@@]2(C)CCC1	15209451	WMOPMQRJLLIEJV-IUODEOHRSA-N	222.372	4.064	0	30	BIAC	biogenic,in-vitro
Clc1ccc2onc(-c3ccccc3)c2c1	12958100	UHZCGIVDKPMGOS-UHFFFAOYSA-N	229.666	4.148	0	30	BIAC	
CCCCC/C=C\C/C=C/CCCOC(C)=O	14771604	LELQZCNRZHLYFG-QEFCTBRHSA-N	238.371	4.413	0	30	BIAC	
CCCC[C@@H](CCC)c1ccccc1O	33506361	RBSPWYFBQCZMNZ-GFCCVEGCSA-N	206.329	4.466	0	30	BIAC	
CC(C)CCCCCc1ccc(O)cc1	5758500	HVXRCAWUNAOCTA-UHFFFAOYSA-N	206.329	4.151	0	30	BIAC	
C[C@@H]1[C@@H]2CCCC=C2[C@]2(C)C=CC=C[C@@H]12	267327408	LAQZSBLRNYIKRR-UKTARXLSSA-N	200.325	4.111	0	30	BIAC	
CC(=O)c1cccc(Oc2ccc(Cl)cc2)c1	34368620	LUTIDQLOGNSFIC-UHFFFAOYSA-N	246.693	4.335	0	30	BIAC	
CCC[C@H](O)[C@H](C)[C@H](C)[C@@H](C)C(C)(C)C	267326337	JTSNBGFCLZFXNB-LOWDOPEQSA-N	214.393	4.102	0	30	BIAC	
CC(=O)OC[C@H]1CC=C(CCC=C(C)C)CC1	5158701	HTQLNWONIAXQKC-HNNXBMFYSA-N	236.355	4.022	0	30	BIAC	
CCCCC[C@H](C)C[C@H](C)C[C@@H](C)C(=O)OC	141628129	AWXGLEYOZFJHAH-MELADBBJSA-N	242.403	4.428	0	30	BIAC	
Clc1ccc(Oc2ccccn2)c(Cl)c1	31302904	HGUVEDKUWZLVAI-UHFFFAOYSA-N	240.089	4.181	0	30	BIAC	
CC(=O)/C(C)=C/C[C@@H](C)CCC=C(C)C	5734923	FJHNHGPWIXCZGA-CVCOIXHCSA-N	208.345	4.294	0	30	BIAC	
Cc1cc(C2CCCCC2)cc(C)c1O	5765156	JEOOYEDQODNSOL-UHFFFAOYSA-N	204.313	4.057	0	30	BIAC	
Cc1ccc(Cc2ccc(C)s2)s1	2146676	HJTSBOCFVPUMSZ-UHFFFAOYSA-N	208.351	4.017	0	30	BIAC	
Cc1cc(Cl)c(C(C)C)c(Cl)c1O	6069762	ZIFSLTRSCLGLBD-UHFFFAOYSA-N	219.111	4.131	0	30	BIAC	
C[C@@H]1CCC[C@@H](C[C@H](C(=O)O)c2ccccc2)C1	130853928	VNZWBYVUSPBWDS-NFAWXSAZSA-N	246.350	4.071	0	30	BIAC	
c1cc([C@@H]2CCCCC23CC3)c2[nH]ccc2n1	2265364158	LNFNYMAZOFURDK-LBPRGKRZSA-N	226.323	4.001	0	30	BIAC	
CC(C)=CCC[C@@H](C)CCOC(=O)CC(C)C	2567754	WZTNQQJXPYEGAF-CQSZACIVSA-N	240.387	4.348	0	30	BIAC	endogenous,in-man
C1CCCCC[C@@H]2CCO[C@H]2CCCC1	34346389	BXUHYORBIXEKMH-KGLIPLIRSA-N	210.361	4.306	0	30	BIAC	
CC1=CC[C@@]23[C@H]1[C@H]2[C@H](C(C)C)CC[C@H]3C	101649082	XUEHVOLRMXNRKQ-XLWJZTARSA-N	204.357	4.271	0	30	BIAC	
CCCNc1cc2ccc3cc(N)sc3c2o1	39126799	ILKGTRLXRICMOQ-UHFFFAOYSA-N	246.335	4.052	0	30	BIAC	
C=C(OCCCC)c1cccc2c1CCC=C2	201568681	XLMQVCJGTOTXRL-UHFFFAOYSA-N	228.335	4.433	0	30	BIAC	
CC[Si](CC)(CC)C(F)(F)C(F)(F)F	196380615	JYRZISDGRVMDJS-UHFFFAOYSA-N	234.284	4.232	0	30	BIAC	
CCC1(CC)C=C[C@@H](C2=CCCCC2)O1	39101127	RRKHYCWXFSNVQU-ZDUSSCGKSA-N	206.329	4.001	0	30	BIAC	
CC[C@@H](O)CCC[C@@H](C)CCCC(C)C	33611434	FRUDUNOMFKEQDI-UONOGXRCSA-N	214.393	4.390	0	30	BIAC	
CC(C)N[C@H](Cc1ccccc1)c1cccs1	33877393	AVZZGNZZWAWWIR-CQSZACIVSA-N	245.391	4.030	0	30	BIAC	
C=C=C(c1ccccc1)c1ccc(F)cc1	96330632	LLOHRTBWXVCTNS-UHFFFAOYSA-N	210.251	4.042	0	30	BIAC	
C1=C\c2cccc3c2=c2c(cccc2=3)/C=C\C/1	96336688	FNQKRQMQQQHBTE-PORYWJCVSA-N	216.283	4.004	0	30	BIAC	
CCCCP(CCCC)c1ccccc1	2560598	ORICWOYODJGJMY-UHFFFAOYSA-N	222.312	4.394	0	30	BIAC	
Oc1c(Cl)cc(-c2ccccc2)cc1Cl	2004368	HHFXDKAXCKUSIV-UHFFFAOYSA-N	239.101	4.366	0	30	BIAC	biogenic,in-vitro
c1ccc(-c2ncoc2-c2ccccc2)cc1	15773542	ODKHOKLXMBWVOQ-UHFFFAOYSA-N	221.259	4.009	0	30	BIAC	
C/C=C/C(c1ccccc1)c1ccccc1	82025664	GULGRHQCOFUEOX-XNWCZRBMSA-N	208.304	4.395	0	30	BIAC	
Cc1ccc(C)c2c1Oc1cccc(C#N)c1O2	139672045	IMSNLHYEMIUMPY-UHFFFAOYSA-N	237.258	4.073	0	30	BIAC	
CC1(C)OCC[C@@H]2CC[C@@H]3CCCC[C@H]3[C@H]21	256439089	KDPFJSKAMCNRLJ-FQUUOJAGSA-N	222.372	4.018	0	30	BIAC	
Nc1ccc(/C=C/c2ccc(Cl)cc2)cc1	5161809	XPIHDAPOGFAZLY-OWOJBTEDSA-N	229.710	4.093	0	30	BIAC	
CCCC[C@@H](CC)COC(=O)CC(C)(C)C	33609555	JJWQSQQIIZKVMT-GFCCVEGCSA-N	228.376	4.182	0	30	BIAC	
Fc1ccc2sc(-c3ccccc3)nc2c1	1595649	ZWXWQUSYBCHJPI-UHFFFAOYSA-N	229.279	4.102	0	30	BIAC	
C=CC=C(c1ccccc1)c1ccccc1	100046195	GUPMCMZMDAGSPF-UHFFFAOYSA-N	206.288	4.304	0	30	BIAC	
CCCCCC/C(CCCC)=C1\CCOC1=O	223671537	ZAIGXBHPYFYBRM-BUHFOSPRSA-N	238.371	4.391	0	30	BIAC	
CCc1cc2cccc(CC)c2nc1Cl	32099705	PNDSHZHERMMWCJ-UHFFFAOYSA-N	219.715	4.013	0	30	BIAC	
CC(C)[C@H]1CCC[C@H](C(C)(C)C[C@H](C)O)C1	256083186	IQXYUFKOYXBUEK-IHRRRGAJSA-N	226.404	4.246	0	30	BIAC	
Nc1ccc(Cl)cc1-c1ccccc1Cl	88123335	BZHXWNBXAGEMKH-UHFFFAOYSA-N	238.117	4.243	0	30	BIAC	
CCCCCCOC(=O)CCCCC(C)C	96662732	LOPXMXZPNBCEPH-UHFFFAOYSA-N	228.376	4.326	0	30	BIAC	
CCCC(=O)OC[C@H](C)CCCCC(C)C	33637620	IACQBEPHJZDBPN-CYBMUJFWSA-N	228.376	4.182	0	30	BIAC	
Cc1ccc(-c2ccccc2)c(Cl)c1C(=O)O	85472162	OUZRJQGYNCFCES-UHFFFAOYSA-N	246.693	4.014	0	30	BIAC	
CC(=O)[C@@H]1CC=C(CCC=C(C)C)CC1	2106607	OPMMVURHZYBANA-CQSZACIVSA-N	206.329	4.048	0	30	BIAC	biogenic
CC(C)[C@@H]1CC=C(C[C@@H]2CCCC2=O)CC1	5761419	CACFYQYLLIRCQK-KGLIPLIRSA-N	220.356	4.128	0	30	BIAC	
CC(=O)[C@H](C)C[C@@H]1[C@@H](C)CCCC1(C)C	6037496	NSCHHIJUBNTNRY-DMDPSCGWSA-N	210.361	4.064	0	30	BIAC	
CCC[C@@H](CO)CC[C@H]1CC=C(C)C1(C)C	38634020	GRZGHPUCFCQWND-ZIAGYGMSSA-N	224.388	4.168	0	30	BIAC	
Cc1ccc(-c2nc3c(C)cccc3o2)cc1	3957532	IINZJCKNQGJECI-UHFFFAOYSA-N	223.275	4.112	0	30	BIAC	
CCCC[C@@H](CC)CC[C@H](CC)OC(C)=O	33637695	KZSOZUVVYMQOGE-KGLIPLIRSA-N	228.376	4.325	0	30	BIAC	
Oc1cc(Cc2ccccc2)c2ccccc2c1	198689048	YFDCZQVFBJEHOD-UHFFFAOYSA-N	234.298	4.136	0	30	BIAC	
C[C@]12C3=CC=CC1=CC=C1C=CC=C(C=C3)[C@]12C	261513234	SHCAFRNIXFPCQX-HDICACEKSA-N	232.326	4.428	0	30	BIAC	
COC(OC)[C@@H]1CCC=C(CCCC(C)C)C1	33607325	UOVNYMFTJCAJIT-CQSZACIVSA-N	240.387	4.158	0	30	BIAC	
O=C(O)CCCC[C@@H]1CC[C@H]2CCCC[C@@H]2C1	299803272	FOSUJQMSNUVRRG-MGPQQGTHSA-N	238.371	4.238	0	30	BIAC	
CC(=O)O[C@H](C)CC/C=C(/C)CCC=C(C)C	2137482	BXGLLMNDXKACMT-QLKUMGTLSA-N	238.371	4.411	0	30	BIAC	
CC(C)CCC[C@@H](C)C1(O)CCC(C)CC1	32136566	BSXBMEUVXIUQEH-SHARSMKWSA-N	226.404	4.390	0	30	BIAC	
C[C@@H]1CC[C@@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CCO	6031007	ZWDUZFUFYAXULG-IXYNUQLISA-N	238.415	4.248	0	30	BIAC	
CC1=CCC[C@@H](C)CC(=O)c2c(C)coc2C1	255970107	DSKCIJFGYRMPRF-SNVBAGLBSA-N	232.323	4.080	0	30	BIAC	
Cc1cc(N)cc(-c2ccc(C(F)F)cc2)c1	701180111	RHZJUVAGARVVDE-UHFFFAOYSA-N	233.261	4.182	0	30	BIAC	
CCCC[C@H](CC)CC[C@H](CC)OC(C)=O	33637697	KZSOZUVVYMQOGE-KBPBESRZSA-N	228.376	4.325	0	30	BIAC	
CCCCCC[C@@H](C)[C@@H]1CCCCC1=O	113935728	BQMQNEXTTHKHPQ-OLZOCXBDSA-N	210.361	4.352	0	30	BIAC	
CCOC(=O)Sc1ccc2ccccc2c1	101224	OAWOHJSTHTWYHW-UHFFFAOYSA-N	232.304	4.088	0	30	BIAC	
CC/C=C\CCOC(C)OCC/C=C\CC	33842420	KCPFRJBAXWUXIG-VRHVFUOLSA-N	226.360	4.078	0	30	BIAC	endogenous,in-man
CC(=O)[C@@H]1CC[C@]2(C)[C@@H]3CC(C)(C)[C@@H]3CC[C@@]12C	238790322	VKULDVJHYSRIAM-BBOXDSQKSA-N	248.410	4.454	0	30	BIAC	
COc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1	34511486	GCIKVDVHAZNBET-UHFFFAOYSA-N	249.313	4.357	0	30	BIAC	
CC[C@H](C)C(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C	31771079	FGHREPYEIHRUKM-IGQOVBAYSA-N	240.387	4.037	0	30	BIAC	in-vitro
CC(C)c1nc2ccccc2n1-c1ccccc1	75839089	AKFXBZAPALKDQG-UHFFFAOYSA-N	236.318	4.149	0	30	BIAC	
Cc1cccc(C)c1Sc1ccccc1N	1433217	AWCMNPKTLMOABD-UHFFFAOYSA-N	229.348	4.037	0	30	BIAC	
CCc1cc2c(Cl)ccc(C)c2nc1Cl	32099684	CCNPEEROUHZRCX-UHFFFAOYSA-N	240.133	4.412	0	30	BIAC	
CN1CCCCCCCCCCCC1=S	39125090	SABZAHXOWOFTMX-UHFFFAOYSA-N	227.417	4.160	0	30	BIAC	
CC(C)c1ccc(Cl)cc1Br	141847228	BCARRKVCHXVTJE-UHFFFAOYSA-N	233.536	4.226	0	30	BIAC	
Oc1cc(C2CCCC2)c(O)cc1C1CCCC1	33610975	QJIKVNFRJLVHPZ-UHFFFAOYSA-N	246.350	4.413	0	30	BIAC	
CO[C@@]12CC[C@H](C)[C@H]3C[C@@H](CC[C@]31C)C2(C)C	104941120	CHNNZHWOFUDAHP-YAYDYNKSSA-N	236.399	4.264	0	30	BIAC	
CCC[C@@H](CO)CC[C@@H]1CC=C(C)C1(C)C	38634016	GRZGHPUCFCQWND-KGLIPLIRSA-N	224.388	4.168	0	30	BIAC	
Clc1cc(Cl)c2ccc(Cl)nc2c1	70055081	WEXKNHYUKUGFKP-UHFFFAOYSA-N	232.497	4.195	0	30	BIAC	
CC(=O)[C@H](c1ccccc1)c1ccc(Cl)cc1	35635751	HPHDIGRPTJQBIS-OAHLLOKOSA-N	244.721	4.061	0	30	BIAC	
CCC[C@H](C)C(C)(C)c1ccc(O)cc1	90416206	RJMVWHDIOMDTHL-NSHDSACASA-N	206.329	4.106	0	30	BIAC	
C=Cc1c(Cl)ccc(Cl)c1Cl	96803892	NXHISHSHOHYVIR-UHFFFAOYSA-N	207.487	4.290	0	30	BIAC	
C/C(=C\C[C@]1(C)CCCCC1=O)[Si](C)(C)C	198234979	DCCHCHZKUANEGS-TZIYXEQSSA-N	238.447	4.350	0	30	BIAC	
CC1(C)C[C@@]2(C(C)(C)C)C[C@@]2(C(C)(C)C)C1=O	2016748	BPSOBKPRRBSNAW-HOTGVXAUSA-N	236.399	4.454	0	30	BIAC	
Cc1cc(-c2ccccc2C)ccc1N=O	5783143	CKEUKHXGPKXTTF-UHFFFAOYSA-N	211.264	4.368	0	30	BIAC	
CCCCC[C@H]1CC[C@H](OC(=O)CCC)C1	33608278	MVXQRSHCSLQAQL-STQMWFEESA-N	226.360	4.079	0	30	BIAC	
CC(C)(C)c1cc(Cl)c2[nH]ccc2c1	34481410	OLEDUMUKIQZSRI-UHFFFAOYSA-N	207.704	4.119	0	30	BIAC	
C=C[Si](C=C)(C=C)CC[Si](C=C)(C=C)C=C	195764147	ISQPYTOJCDIYBW-UHFFFAOYSA-N	246.502	4.235	0	30	BIAC	
CC[C@H](C)C(=O)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	5651377	FGHREPYEIHRUKM-XJFOESAGSA-N	240.387	4.037	0	30	BIAC	biogenic,in-vitro
Fc1ccc(-c2cc(-c3ccccc3)c[nH]2)cc1	34544623	MNAIQRBWMWDEIR-UHFFFAOYSA-N	237.277	4.488	0	30	BIAC	
CCCC[C@@H](CC)C(=O)O[C@H](C)CC(C)C	33608544	YUSDQWVZOMAKLP-CHWSQXEVSA-N	228.376	4.181	0	30	BIAC	
CC1=CC[C@H](CC[C@H](C)C[C@@H](C)CO)C1(C)C	38647824	OEEATFVPGMIOBV-GUTXKFCHSA-N	238.415	4.414	0	30	BIAC	
Clc1ccc2ncc(Cl)c(Cl)c2c1	41702321	QPOXFNZNEZZISE-UHFFFAOYSA-N	232.497	4.195	0	30	BIAC	
CCCCc1cccnc1-c1ccccc1	33609183	LHANIEZCHUJHPB-UHFFFAOYSA-N	211.308	4.091	0	30	BIAC	
CCCC(=O)OCC[C@H](C)CCCC(C)C	1843728	MHOJKRQFONEPRN-CYBMUJFWSA-N	228.376	4.182	0	30	BIAC	
CC(=O)CC(=O)c1ccc(C(C)C)cc1C(C)C	100222707	GRBRKEAQOBQUOU-UHFFFAOYSA-N	246.350	4.095	0	30	BIAC	
CC(C)c1ccccc1C(=O)c1ccccc1	32224416	SQHKKVDREPFJLB-UHFFFAOYSA-N	224.303	4.041	0	30	BIAC	
Fc1ccc(-c2cc3cc(F)cc(F)c3[nH]2)cc1	1516779	HYMAELHWXZVYTK-UHFFFAOYSA-N	247.219	4.252	0	30	BIAC	
C(=Cc1ccccc1)CSc1ccccc1	2265233860	FEHPZIJSLMHZSJ-UHFFFAOYSA-N	226.344	4.492	0	30	BIAC	
CCc1nc2cc(-c3ccccc3)ccc2o1	39102471	AEADBBUECVLTRS-UHFFFAOYSA-N	223.275	4.057	0	30	BIAC	
Clc1cc2c(Cl)cccc2c(Cl)n1	143908355	WPPQZTYPZHJJTO-UHFFFAOYSA-N	232.497	4.195	0	30	BIAC