smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCC[C@H](CC)CC#N	2163493	SNZMXYKDANOXRV-VIFPVBQESA-N	139.242	3.116	30	50	AGEA	
C=CCc1ccc(Br)cc1	2245280	LIGHOIDTGDLAKK-UHFFFAOYSA-N	197.075	3.178	30	50	AGEA	
CCCCCCCCCC(=O)OC	1672809	YRHYCMZPEVDGFQ-UHFFFAOYSA-N	186.295	3.300	30	50	AGEA	endogenous,in-man
N#CC1c2ccccc2-c2ccccc21	1715382	CJVMCKCMPQEKPZ-UHFFFAOYSA-N	191.233	3.322	30	50	AGEA	in-vitro
C=COC(=O)CCCCCCC	1665021	QBDADGJLZNIRFQ-UHFFFAOYSA-N	170.252	3.034	30	50	AGEA	in-vitro
C=C(C)CCC1=CC(=O)CC[C@@H]1C	45072205	MYSWZEFUGFLQQL-JTQLQIEISA-N	178.275	3.268	30	50	AGEA	
CO[C@H](C#N)c1ccc2ccccc2c1	34216756	JDVRUILJVSKUFH-CYBMUJFWSA-N	197.237	3.051	30	50	AGEA	
CC1(C)CCC[C@@]2(C)CCC(=O)C=C12	3074773	VWCYLGBRAAUCLT-ZDUSSCGKSA-N	192.302	3.492	30	50	AGEA	
C=C(C)[C@@]1(C)CC1(Cl)Cl	71786034	TWQGHMZGMAFHBG-ZCFIWIBFSA-N	165.063	3.146	30	50	AGEA	
C=C1CC[C@]23CC=C(C)[C@@]12C(=O)CC3	101037378	AYYQANSVNUTQAK-CHWSQXEVSA-N	188.270	3.022	30	50	AGEA	
CCCCCCCC[C@@H]1CO1	2038653	AAMHBRRZYSORSH-SNVBAGLBSA-N	156.269	3.136	30	50	AGEA	in-vitro
N#Cc1cc(Cl)c(Cl)cc1F	139970729	AEOFGRVZPCXWDT-UHFFFAOYSA-N	190.004	3.004	30	50	AGEA	
C=CCc1cccc(Br)c1	2245277	WORZVRJVRZBWMZ-UHFFFAOYSA-N	197.075	3.178	30	50	AGEA	
C=C(C)CCC(O)CCC(=C)C	3132664	NMPJNZBOEGDVRC-UHFFFAOYSA-N	168.280	3.060	30	50	AGEA	
CC(C)(C)[C@H](C#N)c1ccccc1	2163470	NKSWQURKSGWQEL-LLVKDONJSA-N	173.259	3.340	30	50	AGEA	
C=CCCCC(O)CCCC=C	135749714	DBEOIPLDPMSHME-UHFFFAOYSA-N	168.280	3.060	30	50	AGEA	
CC(=O)/C=C/c1c(F)cccc1Cl	156562	VZRBDBXFAKDNDJ-AATRIKPKSA-N	198.624	3.081	30	50	AGEA	in-vitro
C#Cc1cccc(NCC=C(C)C)c1	226573589	VKSJPHJPGUZUPJ-UHFFFAOYSA-N	185.270	3.046	30	50	AGEA	
C=CCOC(=O)CCCCCCC	1665023	PZGMUSDNQDCNAG-UHFFFAOYSA-N	184.279	3.076	30	50	AGEA	endogenous,in-man
CC(C)(C)C(=O)/C=C(\O)C(C)(C)C	100032829	SOZFXLUMSLXZFW-FPLPWBNLSA-N	184.279	3.090	30	50	AGEA	in-vitro
CCCCC/C(=N\O)c1ccccc1	4947999	VJSWURAFVQDAGF-OUKQBFOZSA-N	191.274	3.445	30	50	AGEA	
Cc1cc(Cl)cc(C#N)c1Cl	221000708	ZIDIEGMRILSFTB-UHFFFAOYSA-N	186.041	3.174	30	50	AGEA	
C=CCCCCCCCCOC(C)=O	2005649	PIQXMYAEJSMANF-UHFFFAOYSA-N	198.306	3.466	30	50	AGEA	
[N-]=[N+]=Nc1ccccc1Br	36928141	QOVQEONXPGQIHT-UHFFFAOYSA-N	198.023	3.391	30	50	AGEA	in-vitro
O=C[C@@H]1CCC[C@@H](c2ccccc2)C1	143334127	MTCVTKTXZNKYAE-DGCLKSJQSA-N	188.270	3.159	30	50	AGEA	
CC(C)(C#N)CCCC(C)(C)C#N	1654101	HLHZNKFMAKWWSK-UHFFFAOYSA-N	178.279	3.256	30	50	AGEA	
C(=N/c1ccccc1)\Nc1ccccc1	1866990	ZQUVDXMUKIVNOW-UHFFFAOYSA-N	196.253	3.459	30	50	AGEA	in-vitro
Cc1ccc(-c2ccc(C#N)o2)cc1	407613	IAWRWIWGBULZPW-UHFFFAOYSA-N	183.210	3.127	30	50	AGEA	in-vitro
CCc1ccc(/C=C/C(C)=N/O)s1	8556891	JDMBJIQAMIMXBQ-OCJIRGAFSA-N	195.287	3.174	30	50	AGEA	
CC(=O)/C=C/c1c(C)cc(C)cc1C	3080738	LWXBQPWVAVMPDK-AATRIKPKSA-N	188.270	3.214	30	50	AGEA	
CCCCCCC[C@H]1CCCC(=O)O1	85835668	QRPLZGZHJABGRS-NSHDSACASA-N	198.306	3.443	30	50	AGEA	endogenous,in-man
C=CC[C@H]1CC2CCC1(OC)CC2	45028061	FXDIOHHICCKNHD-CXQJBGSLSA-N	180.291	3.158	30	50	AGEA	
Cc1cccc(N=[N+]=[N-])c1F	300917937	GGHZCSREJZJCAN-UHFFFAOYSA-N	151.144	3.076	30	50	AGEA	
N#CCc1ccc(-c2ccccc2)cc1	1704884	HSZCNGTZJWZAMF-UHFFFAOYSA-N	193.249	3.420	30	50	AGEA	
C/C=C/CCCCCCCC=O	1850988	ZFMUIJVOIVHGCF-NSCUHMNNSA-N	168.280	3.492	30	50	AGEA	endogenous,in-man
C=C1CC(COCc2ccccc2)C1	88241694	KIAUXIDOHJGVPS-UHFFFAOYSA-N	188.270	3.169	30	50	AGEA	
CC1(C)[C@@H]2C[C@H]1CC[C@@]2(C)S	71775443	ZPUCQOXKFCVYGL-KHQFGBGNSA-N	170.321	3.131	30	50	AGEA	
C(=Nc1ccccc1)c1ccccc1	242687771	UVEWQKMPXAHFST-UHFFFAOYSA-N	181.238	3.437	30	50	AGEA	
N#C[C@@H]1CC[C@H]2CCCC[C@@]2(C#N)C1	25625624	VAMLGOAXGIIFTL-UTUOFQBUSA-N	188.274	3.010	30	50	AGEA	
CCCCCCCCOC(=O)CC	1732431	CEQGYPPMTKWBIU-UHFFFAOYSA-N	186.295	3.300	30	50	AGEA	endogenous,in-man
CC1(C)OB(C2CCCC2)OC1(C)C	196401706	BLLUYOVVBCMKHV-UHFFFAOYSA-N	196.099	3.023	30	50	AGEA	
CCCCCCC[C@H](O)CC	2164189	ICEQLCZWZXUUIJ-SNVBAGLBSA-N	158.285	3.118	30	50	AGEA	endogenous,in-man
CCCCCCCCC[C@H](C)N	2165163	NHBKWZCTSMCKDS-NSHDSACASA-N	171.328	3.474	30	50	AGEA	
CN=C(c1ccccc1)c1ccccc1	2391905	CCMGSLBRZVENEP-UHFFFAOYSA-N	195.265	3.154	30	50	AGEA	in-vitro
CCCCCCC/C=C/C=C/CO	2560468	RZDDYVXRTNDWOD-BNFZFUHLSA-N	182.307	3.452	30	50	AGEA	
CC1=C2C(=O)CC(C)(C)[C@H]2CCC1	39236798	IAIOVJZMTNUWOY-VIFPVBQESA-N	178.275	3.102	30	50	AGEA	
N#Cc1ccc(-c2cccc(F)c2)cc1	1259130	UYVGIYZVAXQZQD-UHFFFAOYSA-N	197.212	3.364	30	50	AGEA	in-vitro
C=CCc1cccc(Cl)c1	2245286	UYLHDGQKBPNWQI-UHFFFAOYSA-N	152.624	3.069	30	50	AGEA	
C=CCSc1ccc(C)cc1	1651922	BGBJCIINHQWDMB-UHFFFAOYSA-N	164.273	3.273	30	50	AGEA	
CCCCC#Cc1ccc(C=O)cc1	2565005	MDAJCLIURGBJKY-UHFFFAOYSA-N	186.254	3.041	30	50	AGEA	
CC(C)CCC[C@@H](C)CCOCC#N	3130522	KMRREFIPKHMHFU-GFCCVEGCSA-N	197.322	3.379	30	50	AGEA	
O/N=C(/c1ccccc1)C1CCCC1	33845476	WHVAYSLXAGZARZ-SEYXRHQNSA-N	189.258	3.055	30	50	AGEA	
N#C[C@@H]1C[C@@]23CC=CC[C@@]12CCCC3	101036487	LYZHNHJTUHTCLW-RWMBFGLXSA-N	187.286	3.427	30	50	AGEA	
C=CC(F)(F)C(F)(F)C(F)(F)F	1847524	LQAPOTKKMIZDGP-UHFFFAOYSA-N	196.065	3.005	30	50	AGEA	in-vitro
N#Cc1cccc(-c2ccccc2)c1	5934590	SYHJILPZUNKNHQ-UHFFFAOYSA-N	179.222	3.225	30	50	AGEA	in-vitro
C[C@@H]1CCCC2=C1C(=O)CC2(C)C	39236799	CZAOUZDSCCPYHR-MRVPVSSYSA-N	178.275	3.102	30	50	AGEA	
N#Cc1cccc(-c2cccc(F)c2)c1	1259903	OADAGVXZMGUYAH-UHFFFAOYSA-N	197.212	3.364	30	50	AGEA	in-vitro
CC(C)(C)C(=O)/C=C/c1ccccc1	1686402	YHFHIZDYJXYXOJ-MDZDMXLPSA-N	188.270	3.315	30	50	AGEA	
CCCC[C@H](CC)COCCC#N	2023832	HXBFULVLSKAGSQ-NSHDSACASA-N	183.295	3.133	30	50	AGEA	
C=CC/C(F)=C(\F)Br	66325877	JVBBHFCPHKUCMW-SNAWJCMRSA-N	182.995	3.066	30	50	AGEA	
C=CCC1=C[C@@H](C)[C@@](C)(CC=C)C1=O	2173613	JFRIIYUSLREAMR-ZWNOBZJWSA-N	190.286	3.290	30	50	AGEA	
CCCCCCCC1=NCCS1	101367475	CSJNFMDJVNLBIS-UHFFFAOYSA-N	185.336	3.492	30	50	AGEA	
C=C[C@@]1(O)CCC(C)(C)C[C@@H]2C[C@]21C	71785991	KNNWQIZSIANZMS-RAIGVLPGSA-N	194.318	3.140	30	50	AGEA	
CCCC[C@H](C#N)c1ccccc1	1673552	OTERUZJEJFMEEB-GFCCVEGCSA-N	173.259	3.484	30	50	AGEA	
[N-]=[N+]=Nc1ccccc1Cl	36928112	MHTPYRQIAMETSQ-UHFFFAOYSA-N	153.572	3.282	30	50	AGEA	in-vitro
C/C=C/[C@@H](CC=O)Cc1ccccc1	43762122	MQJCCBCMQIBAMV-QSLRECBCSA-N	188.270	3.010	30	50	AGEA	
CCCCCCC1=CCCC1=O	1718848	VGECIEOJXLMWGO-UHFFFAOYSA-N	166.264	3.246	30	50	AGEA	
Cc1c(C)n(CCC#N)c2ccccc12	4115572	IUOGDYFHVOLNEQ-UHFFFAOYSA-N	198.269	3.172	30	50	AGEA	
C1=C/CC[C@H]2O[C@@H]2CC/C=C/CC/1	25624633	OWUVDWLTQIPNLN-HPWUHRQSSA-N	178.275	3.220	30	50	AGEA	
CC(=O)/C=C/[C@@H]1[C@H](C)C=C(C)C[C@H]1C	253389220	FETSKTIMHFKZNF-BYNAWZOMSA-N	192.302	3.370	30	50	AGEA	
SCCCCCOc1ccccc1	3876699	UHCWCKQRZLBYPU-UHFFFAOYSA-N	196.315	3.166	30	50	AGEA	
C=C(C)CC[C@@H]1[C@@H](C)CC[C@H](O)[C@H]1C	43762663	AQLFUFNFLVWSMA-RVMXOQNASA-N	196.334	3.386	30	50	AGEA	
C=C1C=C[C@@H](C(C)C)CC1	1531621	LFJQCDVYDGGFCH-SNVBAGLBSA-N	136.238	3.165	30	50	AGEA	endogenous,in-man
C=C[C@@H]1C[C@]2(C)CCC(C)(C)[C@@H]2C1=O	71785982	YWDFSXGSHGLNKI-CDMKHQONSA-N	192.302	3.204	30	50	AGEA	
Cc1oc(-c2ccccc2)cc1C#N	3164876	NNQFNQXAGPIWAQ-UHFFFAOYSA-N	183.210	3.127	30	50	AGEA	in-vitro
CC(C)[C@@H](C)B1OC(C)(C)C(C)(C)O1	223946897	ATYAARGZZDCIPP-SECBINFHSA-N	198.115	3.125	30	50	AGEA	
Cc1cc(C)c(CS)cc1CS	392642	AGXZUWCQKBRJHU-UHFFFAOYSA-N	198.356	3.163	30	50	AGEA	
C=CCCCCCCCCC=O	1677096	OFHHDSQXFXLTKC-UHFFFAOYSA-N	168.280	3.492	30	50	AGEA	endogenous,in-man
CCCCCC/C=C/C=C/CO	2560467	FVKXLSPKNRZPJK-XBLVEGMJSA-N	168.280	3.062	30	50	AGEA	
N#CCCCSc1ccccc1	1704965	MPQJVTXMQPTDBY-UHFFFAOYSA-N	177.272	3.082	30	50	AGEA	
CCCC[C@@H](C#N)c1ccccc1	2047989	OTERUZJEJFMEEB-LBPRGKRZSA-N	173.259	3.484	30	50	AGEA	
CCCCC(C=O)CCCC	2585411	RACNVJFSQSOKGQ-UHFFFAOYSA-N	156.269	3.182	30	50	AGEA	
N#CC1(c2ccccc2Cl)CCC1	44268951	RNOSYTRHCBPNJB-UHFFFAOYSA-N	191.661	3.285	30	50	AGEA	
C1=C/CC[C@@H]2O[C@H]2CC/C=C/CC/1	17004266	OWUVDWLTQIPNLN-GHOIKLOJSA-N	178.275	3.220	30	50	AGEA	
COc1ccc(/N=C/C(C)(C)C)cc1	100349513	MSAMNPKWDUQXJR-UKTHLTGXSA-N	191.274	3.444	30	50	AGEA	
C=C1C=CC[C@H]2C[C@H]1C2(C)C	101051234	OOIIODHWVPVNLW-VHSXEESVSA-N	148.249	3.165	30	50	AGEA	
C=CCCc1cccc(Cl)c1	2245287	UZWLPNIQGFQVFP-UHFFFAOYSA-N	166.651	3.459	30	50	AGEA	in-vitro
N#CCc1ccccc1-c1ccccc1	1578103	WVYPDPJNPRIPPW-UHFFFAOYSA-N	193.249	3.420	30	50	AGEA	in-vitro
CCCCCCCC(=O)OC(C)C	1608543	WCGIIHOFOFCKSM-UHFFFAOYSA-N	186.295	3.299	30	50	AGEA	
CCC1=CC(=O)[C@H](C)[C@@H](CC)[C@H]1C	4794845	UJGXQOGVBNGMMK-NGZCFLSTSA-N	180.291	3.204	30	50	AGEA	
C=C1/C=C\C=C/CCCC1	101051117	IPQRVLXQTBPVEJ-ZCWSXEOGSA-N	134.222	3.229	30	50	AGEA	
C=C(C)c1ccnc(C(F)F)c1	725273492	GYMWVIRISXQRPE-UHFFFAOYSA-N	169.174	3.052	30	50	AGEA	
C=C(C)[C@]1(C)CC1(Cl)Cl	71786033	TWQGHMZGMAFHBG-LURJTMIESA-N	165.063	3.146	30	50	AGEA	
N#CCC1=CCCCCCC1	45070347	MUKMCFHOUBTOPH-UHFFFAOYSA-N	149.237	3.181	30	50	AGEA	
CCCCCCCC(C)(C)C(=O)O	2576998	GZWHUSJKYLPRHF-UHFFFAOYSA-N	186.295	3.458	30	50	AGEA	in-vitro
CC[P+]1(c2ccccc2)CCCC1	71775201	CXWCZXOTAWRHHB-UHFFFAOYSA-N	193.250	3.143	30	50	AGEA	
C(=N/Nc1ccccc1)\c1ccccc1	4798562	JGOAZQAXRONCCI-SDNWHVSQSA-N	196.253	3.133	30	50	AGEA	
CCCCCCCOC(=O)CCC	1849834	JPQHLIYIQARLQM-UHFFFAOYSA-N	186.295	3.300	30	50	AGEA	endogenous,in-man
CC(C)/N=C/c1ccc(Cl)cc1	71773851	ZOCJZUIYLKHYFJ-KPKJPENVSA-N	181.666	3.167	30	50	AGEA	
CC(C)(C=O)CC1CCCCC1	113119625	UOYUCWZNORZNDD-UHFFFAOYSA-N	168.280	3.182	30	50	AGEA	
C=CC[Si](C)(C)N(C(C)C)C(C)C	170154356	GSTVYECJWYQBKF-UHFFFAOYSA-N	199.414	3.496	30	50	AGEA	
N#Cc1ccccc1-c1cccs1	16945856	NPFMSBYLFMDFFE-UHFFFAOYSA-N	185.251	3.287	30	50	AGEA	
C=CCCCCCC=C	2568009	VJHGSLHHMIELQD-UHFFFAOYSA-N	124.227	3.309	30	50	AGEA	in-vitro
C=C[C@]1(C)CC(F)(F)[C@@]1(F)Cl	63148611	GNDCVAZGIZYWFY-IYSWYEEDSA-N	184.588	3.122	30	50	AGEA	
C=C(C)CCCCC	1699411	RCBGGJURENJHKV-UHFFFAOYSA-N	112.216	3.143	30	50	AGEA	in-vitro
CCCCC#Cc1ccccc1	2389876	VBRLZTLFLNZEPZ-UHFFFAOYSA-N	158.244	3.228	30	50	AGEA	in-vitro
N#C[C@@H]1C[C@@]23CC=CC[C@]12CCCC3	230110055	LYZHNHJTUHTCLW-AVGNSLFASA-N	187.286	3.427	30	50	AGEA	
CCCCCC/C=C(\F)[N+](=O)[O-]	306145383	CYOLXJOTNHAXEU-BQYQJAHWSA-N	175.203	3.044	30	50	AGEA	
CCCCC[C@H]1CCC/C1=N/O	1772575803	AIQPASUJNNATHD-BLUPIXKYSA-N	169.268	3.197	30	50	AGEA	
CCCCCCCCSCCO	1640034	KXPXKNBDCUOENF-UHFFFAOYSA-N	190.352	3.072	30	50	AGEA	in-vitro
C=CCCC1=C[C@](O)(CC=C)CCC1	43198712	LKXDOWOGVHLIHJ-ZDUSSCGKSA-N	192.302	3.370	30	50	AGEA	
C=C(C)c1ccccc1Cl	82762083	AAVXAQDZDGZZAO-UHFFFAOYSA-N	152.624	3.373	30	50	AGEA	
O/N=C/c1ccc(-c2ccccc2)cc1	100315247	OUNAWNXTMKAPFT-GXDHUFHOSA-N	197.237	3.162	30	50	AGEA	
C=C[C@@]1(C)CC(F)(F)[C@]1(F)Cl	63148612	GNDCVAZGIZYWFY-FSPLSTOPSA-N	184.588	3.122	30	50	AGEA	
C=CCc1ccc(Cl)c(C)c1	63457968	OKYCTIWNBQWQTJ-UHFFFAOYSA-N	166.651	3.377	30	50	AGEA	
CC(C)CC(=O)/C=C/c1ccccc1	1718619	LLVCDRTZBYXKII-CMDGGOBGSA-N	188.270	3.315	30	50	AGEA	
CCCCCCCCC[N+](C)(C)C	1995095	ZVFDPYZBJGKPII-UHFFFAOYSA-N	186.363	3.443	30	50	AGEA	in-vitro
C/C=C/C(=O)[C@@H]1[C@@H](C)C=CCC1(C)C	20058065	XEJGJTYRUWUFFD-HMZXWZJTSA-N	192.302	3.370	30	50	AGEA	endogenous,in-man
N#C[C@@H]1CC[C@H]2CCCC[C@]2(C#N)C1	43760936	VAMLGOAXGIIFTL-IJLUTSLNSA-N	188.274	3.010	30	50	AGEA	
C=C[C@@H]1CCC=C2CCC=C[C@H]21	71786620	QVDGUCLVIZIEAZ-PWSUYJOCSA-N	160.260	3.475	30	50	AGEA	
ON=C1CCC(c2ccccc2)CC1	5698943	JTLAHVRPWDIEMU-UHFFFAOYSA-N	189.258	3.174	30	50	AGEA	in-vitro
CCCCCCCC[C@@H]1C[C@H]1C(=O)O	2025160	FLZRNGWKTVAXBN-GHMZBOCLSA-N	198.306	3.458	30	50	AGEA	in-vitro
[N-]=[N+]=Nc1ccc(Br)cc1	12505450	WHSJSMSBFMDFHK-UHFFFAOYSA-N	198.023	3.391	30	50	AGEA	in-vitro
C=C[C@@H](C)CC(C)(C)C	2165938	JTXUVHFRSRTSAT-MRVPVSSYSA-N	126.243	3.245	30	50	AGEA	in-vitro
C=CC[C@@H](N)c1cccc2ccccc12	44138977	HXAMVZGXBAQNOE-CQSZACIVSA-N	197.281	3.416	30	50	AGEA	
CC(C)(C)c1cc2cc(C#N)ccc2[nH]1	1517828	IELAFVPOSLQGEX-UHFFFAOYSA-N	198.269	3.337	30	50	AGEA	in-vitro
C=C1CC[C@]23CC=C(C)[C@]12C(=O)CC3	39250036	AYYQANSVNUTQAK-OLZOCXBDSA-N	188.270	3.022	30	50	AGEA	
CCCCCCC[C@@H]1CCC(=O)O1	38141440	PHXATPHONSXBIL-SNVBAGLBSA-N	184.279	3.053	30	50	AGEA	endogenous,in-man
Cc1cc(Cl)cc(Cl)c1C#N	167067	NFPYAMXNKNDVDS-UHFFFAOYSA-N	186.041	3.174	30	50	AGEA	
C=CCC/C=C/CCC=C	2516101	GMGYODAMPOELNZ-MDZDMXLPSA-N	136.238	3.475	30	50	AGEA	in-vitro
N#Cc1ccc2oc3ccccc3c2c1	4798279	JMLMVVOQPAPVOQ-UHFFFAOYSA-N	193.205	3.458	30	50	AGEA	
N#Cc1cc(F)cc(-c2ccccc2)c1	47207445	CWWIHXBPWBQZNC-UHFFFAOYSA-N	197.212	3.364	30	50	AGEA	in-vitro
CC(C)(C)[C@@H](C#N)c1ccccc1	2163469	NKSWQURKSGWQEL-NSHDSACASA-N	173.259	3.340	30	50	AGEA	
N#CCc1cc(Cl)cc(Cl)c1	39269046	DLAKEJZPXICNSC-UHFFFAOYSA-N	186.041	3.059	30	50	AGEA	
C[C@@H](/N=C/C(F)F)c1ccccc1	2379595	MOMZKLAUXURNPG-OREIZAMCSA-N	183.201	3.084	30	50	AGEA	
CCCCCCCC[C@H](C)CO	2504805	JZEUFFFBEMAJHS-NSHDSACASA-N	172.312	3.365	30	50	AGEA	in-vitro
CC1=C[C@H]2C[C@H]1c1c(C#N)cccc12	101037336	YMQBVVFNGNWDQS-CMPLNLGQSA-N	181.238	3.089	30	50	AGEA	
CCC1=CC(=O)[C@H](C)[C@@H](CC)[C@@H]1C	4794843	UJGXQOGVBNGMMK-KKZNHRDASA-N	180.291	3.204	30	50	AGEA	
C1=CCC[C@@H]2O[C@@H]2CCC=CCC1	254822836	OWUVDWLTQIPNLN-TXEJJXNPSA-N	178.275	3.220	30	50	AGEA	
C1=C\CC[C@H]2O[C@@H]2CC/C=C\CC/1	38609363	OWUVDWLTQIPNLN-GJKCHQPJSA-N	178.275	3.220	30	50	AGEA	
CC(C)/C(=N\O)c1ccc(Cl)cc1	34110396	YPYQUASGLKSKJS-ZRDIBKRKSA-N	197.665	3.174	30	50	AGEA	
FC(F)(F)CCCCCS	71792180	VGKLEAKHGYTALD-UHFFFAOYSA-N	172.215	3.039	30	50	AGEA	
[N-]=[N+]=Nc1ccc(Cl)cc1	31302758	HZVGOEUGZJFTNN-UHFFFAOYSA-N	153.572	3.282	30	50	AGEA	in-vitro
C=CC[Si](C)(C)CC=C	170154420	ZDSFBVVBFMKMRF-UHFFFAOYSA-N	140.302	3.067	30	50	AGEA	in-vitro
C=C1CCC[C@@H](C)CC1	2014970	VZERBYREQOJKQB-SECBINFHSA-N	124.227	3.143	30	50	AGEA	
CCCCCCCCCC(=O)O	1529229	GHVNFZFCNZKVNT-UHFFFAOYSA-N	172.268	3.212	30	50	AGEA	endogenous,in-man
C=CCCCCCCCCC(=O)O	1577120	FRPZMMHWLSIFAZ-UHFFFAOYSA-N	184.279	3.378	30	50	AGEA	endogenous,world
N#Cc1ccc(-c2ccccc2)cc1F	3883317	GORYKZHNAWEFBP-UHFFFAOYSA-N	197.212	3.364	30	50	AGEA	in-vitro
CC[P+](CC)(CC)CC	59590992	SZWHXXNVLACKBV-UHFFFAOYSA-N	147.222	3.084	30	50	AGEA	in-vitro
CCCCCB1OC(C)(C)C(C)(C)O1	195836147	HGDUDBHKPWORAJ-UHFFFAOYSA-N	198.115	3.269	30	50	AGEA	
CC(=C\c1ccc(F)cc1)/C(C)=N/O	95802904	VYHCVEUJVXJGAO-NJHPPEEMSA-N	193.221	3.079	30	50	AGEA	
CC(C)C1CCC(CC=O)CC1	111492961	DTUMUCFHNCPJHZ-UHFFFAOYSA-N	168.280	3.038	30	50	AGEA	
CC(C)[C@@H]1CC[C@]2(C)CCC(=O)C=C12	71786946	ZJCZXUZTSUDTKI-AAEUAGOBSA-N	192.302	3.348	30	50	AGEA	
C(=N/Cc1ccccc1)\c1ccccc1	100058772	MIYKHJXFICMPOJ-RVDMUPIBSA-N	195.265	3.306	30	50	AGEA	in-vitro
C=CCCCCCC	1586749	KWKAKUADMBZCLK-UHFFFAOYSA-N	112.216	3.143	30	50	AGEA	endogenous,in-man
CCCCCCCSC	2000473	FJDWJOQOEZRIDJ-UHFFFAOYSA-N	146.299	3.320	30	50	AGEA	
C=C[S@](=O)CCCCCCCC	97950528	BUBPYDQEPAMUGB-GFCCVEGCSA-N	188.336	3.239	30	50	AGEA	
CC(C)(C)C#CC#CC(C)(C)C	1729076	VCVMWFDNPLLHKP-UHFFFAOYSA-N	162.276	3.085	30	50	AGEA	
CC[C@H](C)[C@@H](C#N)c1ccccc1	2159866	JYDUUSGXNRLWKH-CMPLNLGQSA-N	173.259	3.340	30	50	AGEA	
CCCCCCC[C@@H](C)C(=O)O	3074789	KUSYIGBGHPOWEL-SECBINFHSA-N	172.268	3.068	30	50	AGEA	
Cc1cc(C#N)cc(Cl)c1Cl	263622832	BHKHLQGRTQNPLY-UHFFFAOYSA-N	186.041	3.174	30	50	AGEA	
C=C[C@@H](C)CC[C@H](OC(C)=O)C(=C)C	2835890	ATOCHKMVAHBPNF-PWSUYJOCSA-N	196.290	3.097	30	50	AGEA	
C=C(C)CSc1ccccc1	1704968	FNJHDAYSZFKHHS-UHFFFAOYSA-N	164.273	3.355	30	50	AGEA	
N#Cc1ccc(Oc2ccccc2)cc1	60938	UYHCIOZMFCLUDP-UHFFFAOYSA-N	195.221	3.351	30	50	AGEA	in-vitro
CCCCCCCCC#N	1687009	PLZZPPHAMDJOSR-UHFFFAOYSA-N	139.242	3.261	30	50	AGEA	
C=C(C)C[C@@H](C)CCC	72099241	CZGAOHSMVSIJJZ-VIFPVBQESA-N	126.243	3.389	30	50	AGEA	in-vitro
C=C1CCC[C@H]2CCC[C@@H]12	71785379	UOTNDMDASDMEAG-UWVGGRQHSA-N	136.238	3.143	30	50	AGEA	
N#CCc1ccc(Cl)c(Cl)c1	164770	QWZNCAFWRZZJMA-UHFFFAOYSA-N	186.041	3.059	30	50	AGEA	
CC#CCCCCCCC	1841277	RWDDSTHSVISBEA-UHFFFAOYSA-N	138.254	3.370	30	50	AGEA	in-vitro
CCCC[C@H](CC)CS	5138397	UCJMHYXRQZYNNL-QMMMGPOBSA-N	146.299	3.133	30	50	AGEA	endogenous,in-man
N#Cc1c(Cl)ccc(Cl)c1F	38529762	KMFBXAUBFQGZAW-UHFFFAOYSA-N	190.004	3.004	30	50	AGEA	
c1ccc([C@@H]2O[C@@H]2c2ccccc2)cc1	13523714	ARCJQKUWGAZPFX-OKILXGFUSA-N	196.249	3.499	30	50	AGEA	in-man
C=CCCCB1OC(C)(C)C(C)(C)O1	196470522	MDJWICJDSRJONO-UHFFFAOYSA-N	196.099	3.045	30	50	AGEA	
CCCCCCCC/C=C/C(=O)O	2390028	IGBBVTAVILYDIO-MDZDMXLPSA-N	184.279	3.378	30	50	AGEA	biogenic,in-vitro
N#C[C@H](c1ccccc1)C1CCCC1	12375958	GLLGDXIKHKJEBV-CYBMUJFWSA-N	185.270	3.484	30	50	AGEA	
C=CC[C@@H]1[C@H](C)C(=O)CCC1(C)C	45072234	MBEJZEJMUSYSOR-VHSXEESVSA-N	180.291	3.204	30	50	AGEA	
N#Cc1ccc(-c2ccccc2)cc1	1720496	BPMBNLJJRKCCRT-UHFFFAOYSA-N	179.222	3.225	30	50	AGEA	in-vitro
C#CCSc1cccc(Cl)c1	54186168	WUZJBXOKURGVNJ-UHFFFAOYSA-N	182.675	3.065	30	50	AGEA	
CC(C)c1cc(C#N)ccc1Cl	67802860	BVRMEMFIHSBBAC-UHFFFAOYSA-N	179.650	3.335	30	50	AGEA	
FC(F)(F)c1cccc(CS)c1	4244652	CQIQWIMXCPTQPJ-UHFFFAOYSA-N	192.205	3.135	30	50	AGEA	in-vitro
CCCCCCCC[C@H](C)N	101041674	MQANMCFSNPBYCQ-JTQLQIEISA-N	157.301	3.084	30	50	AGEA	
Cc1cccc(C)c1OCCCS	22780381	PTGRKFLTUUHVOU-UHFFFAOYSA-N	196.315	3.002	30	50	AGEA	
CC/C=C/CCCCCCC=O	5761883	DWQXOILNGUCNSH-ONEGZZNKSA-N	168.280	3.492	30	50	AGEA	
CC(C)c1ccc(Cl)c(C#N)c1	67794429	VKNCZSTWAOUILC-UHFFFAOYSA-N	179.650	3.335	30	50	AGEA	
O=C(/C=C/c1ccccc1)c1ccco1	4280963	QHSCPZNCMULPEF-CMDGGOBGSA-N	198.221	3.176	30	50	AGEA	
CCCCC/C=C/CCC=O	1850575	CWRKZMLUDFBPAO-VOTSOKGWSA-N	154.253	3.102	30	50	AGEA	
CC(=O)C1=CC[C@H](C(C)(C)C)CC1	39648164	QHZSAWXFJGDXFN-NSHDSACASA-N	180.291	3.348	30	50	AGEA	
CCOc1ccc(N=[N+]=[N-])cc1	196461916	SGDQVLYEAQRXDR-UHFFFAOYSA-N	163.180	3.027	30	50	AGEA	
CCCCCCCC(=O)CC	2040169	XJLDYKIEURAVBW-UHFFFAOYSA-N	156.269	3.326	30	50	AGEA	endogenous,in-man
CC(C)(C)c1ccc(CC#N)cc1	1760302	QKJPXROEIJPNHG-UHFFFAOYSA-N	173.259	3.050	30	50	AGEA	in-vitro
N#Cc1cccc(Oc2ccccc2)c1	4105333	IBUQEIIFTPFARK-UHFFFAOYSA-N	195.221	3.351	30	50	AGEA	
C=CCC1CCCCC1	1703049	KVOZXXSUSRZIKD-UHFFFAOYSA-N	124.227	3.143	30	50	AGEA	biogenic,in-vitro
CCCCCC/C=C/C(C)=O	1850723	JRPDANVNRUIUAB-CMDGGOBGSA-N	154.253	3.102	30	50	AGEA	
N#CC1(c2ccccc2)CCCC1	1561968	GDXMFFGTPGAGGX-UHFFFAOYSA-N	171.243	3.022	30	50	AGEA	in-vitro
CC(=O)/C=C/[C@@H]1[C@H](C)C=C(C)C[C@@H]1C	227384961	FETSKTIMHFKZNF-AJKHXVQNSA-N	192.302	3.370	30	50	AGEA	
C=CC/C(F)=C(/F)Br	2243105	JVBBHFCPHKUCMW-PLNGDYQASA-N	182.995	3.066	30	50	AGEA	in-vitro
CC/C=C\CCCCCC=O	5019192	UZFFFFWQKMPLAC-ARJAWSKDSA-N	154.253	3.102	30	50	AGEA	
C1=C/CC[C@@H]2O[C@@H]2CC/C=C/CC/1	17353077	OWUVDWLTQIPNLN-SGGUXRSASA-N	178.275	3.220	30	50	AGEA	
CCCCC[C@@H]1CCC/C1=N/O	1772575804	AIQPASUJNNATHD-ZAGORRGESA-N	169.268	3.197	30	50	AGEA	
C=C1OC(=O)O[C@@]1(C)CCC=C(C)C	53014	SEUNOWVNFRLGOA-NSHDSACASA-N	196.246	3.172	30	50	AGEA	biogenic
CCCCCC1=CC(=O)C[C@@H]1C	101037389	KZWPLDOACZTSOJ-VIFPVBQESA-N	166.264	3.102	30	50	AGEA	
N#CC(c1ccccc1)c1ccccc1	3860898	NEBPTMCRLHKPOB-UHFFFAOYSA-N	193.249	3.342	30	50	AGEA	in-vitro
Cc1cc(C)c(CS)c(C)c1	1081204	LJZYEPXPMRRXTA-UHFFFAOYSA-N	166.289	3.042	30	50	AGEA	
N#Cc1ccccc1Oc1ccccc1	12370408	BNVCOVNARIQBEO-UHFFFAOYSA-N	195.221	3.351	30	50	AGEA	in-vitro
CCCCCCCCCC(=O)N(C)C	1718165	HNXNKTMIVROLTK-UHFFFAOYSA-N	199.338	3.215	30	50	AGEA	
CCCCCCC[C@H](C)C(=O)O	2530734	KUSYIGBGHPOWEL-VIFPVBQESA-N	172.268	3.068	30	50	AGEA	
C=C(C)COc1ccccc1Cl	70233553	BMFQKGOPFXHEGF-UHFFFAOYSA-N	182.650	3.295	30	50	AGEA	
C[C@H]1CCCC2=C1C(=O)CC2(C)C	39236800	CZAOUZDSCCPYHR-QMMMGPOBSA-N	178.275	3.102	30	50	AGEA	
C=CC[C@H](N)c1cccc2ccccc12	44138975	HXAMVZGXBAQNOE-AWEZNQCLSA-N	197.281	3.416	30	50	AGEA	
C=C[C@H]1C[C@]2(C)CCC(C)(C)[C@@H]2C1=O	71785983	YWDFSXGSHGLNKI-GAFUQQFSSA-N	192.302	3.204	30	50	AGEA	
C=C1CCC[C@]2(C1)C[C@H](C)CCO2	34449492	CZQKIBBDZRTEPC-NEPJUHHUSA-N	180.291	3.302	30	50	AGEA	
C=C1CCCC[C@@H]2C[C@@H]2C1	71785491	LUBWEXUNPJDTMT-ZJUUUORDSA-N	136.238	3.143	30	50	AGEA	
C/C=C/C(=O)C1=C(C)C=CCC1(C)C	100070359	POIARNZEYGURDG-FNORWQNLSA-N	190.286	3.434	30	50	AGEA	endogenous,in-man
CCCCC/C=C\CCC=O	4538403	CWRKZMLUDFBPAO-SREVYHEPSA-N	154.253	3.102	30	50	AGEA	endogenous,in-man
C1=CCC[C@@H]2O[C@H]2CCC=CCC1	254822835	OWUVDWLTQIPNLN-RYUDHWBXSA-N	178.275	3.220	30	50	AGEA	
CC[C@H](C#N)C1=CCCCCC1	4787171	NAVKBVKCJAKWBK-SNVBAGLBSA-N	163.264	3.427	30	50	AGEA	
c1ccc([C@H]2O[C@@H]2c2ccccc2)cc1	967371	ARCJQKUWGAZPFX-ZIAGYGMSSA-N	196.249	3.499	30	50	AGEA	in-vitro
CCCCCCCCC(OC)OC	2168243	LYLVOCPDQAOQKL-UHFFFAOYSA-N	188.311	3.356	30	50	AGEA	endogenous,in-man
C=C(C)c1c(C)cccc1C	60007824	MYXGLEOAVQTFAK-UHFFFAOYSA-N	146.233	3.337	30	50	AGEA	
N#Cc1sccc1-c1ccccc1	142390430	WAFIGHFWTQDQKG-UHFFFAOYSA-N	185.251	3.287	30	50	AGEA	
CCCCC#C[Si](C)(C)C	169851138	SFCRJYVNDZSYCT-UHFFFAOYSA-N	154.329	3.057	30	50	AGEA	in-vitro
C=C[C@@H](C)CC[C@@H](OC(C)=O)C(=C)C	2835892	ATOCHKMVAHBPNF-ZYHUDNBSSA-N	196.290	3.097	30	50	AGEA	
O/N=C1\CCCCC2=CC=CC=C1C2	43761819	BPOAKTAVEUGPQT-OUKQBFOZSA-N	189.258	3.203	30	50	AGEA	
N#C[C@@H]1C[C@]23CC=CC[C@@]12CCCC3	101036489	LYZHNHJTUHTCLW-YNEHKIRRSA-N	187.286	3.427	30	50	AGEA	
C=C[C@H](C)CC[C@@H](OC(C)=O)C(=C)C	2835893	ATOCHKMVAHBPNF-CMPLNLGQSA-N	196.290	3.097	30	50	AGEA	
C=CC/C=C\CCCC=C	106037605	TVEFFNLPYIEDLS-CLFYSBASSA-N	136.238	3.475	30	50	AGEA	
C#Cc1cc(Cl)cc(F)c1Cl	1857783698	SBYIDGMAZHQDLU-UHFFFAOYSA-N	189.016	3.114	30	50	AGEA	
CC(C)=CCB1OC(C)(C)C(C)(C)O1	169904273	QXDMQRNIDKVRCN-UHFFFAOYSA-N	196.099	3.045	30	50	AGEA	in-vitro
CCCCCCCC[C@H]1C[C@H]1C(=O)O	2025156	FLZRNGWKTVAXBN-WDEREUQCSA-N	198.306	3.458	30	50	AGEA	in-vitro
CC[P+](CC)(CC)c1ccccc1	59683984	XCJFEKOLGRPMKQ-UHFFFAOYSA-N	195.266	3.389	30	50	AGEA	
C=CCc1ccc(C(F)(F)F)cc1	71773459	AEVBWCOLYXWNMX-UHFFFAOYSA-N	186.176	3.434	30	50	AGEA	
N#CCCc1c(O)ccc2ccccc12	1867064	KMFUGGDHCILVAX-UHFFFAOYSA-N	197.237	3.002	30	50	AGEA	
Cc1ccc(/N=C/c2ccco2)cc1	101133919	DGEJSIQDHCQUSU-UKTHLTGXSA-N	185.226	3.339	30	50	AGEA	
C=C(C)c1cnc(Cl)cc1Cl	238159568	JZIQNDFHVVKMQW-UHFFFAOYSA-N	188.057	3.422	30	50	AGEA	
CCCCCCCC[C@H]1CCC(=O)O1	43482217	WGPCZPLRVAWXPW-NSHDSACASA-N	198.306	3.443	30	50	AGEA	endogenous,in-man
C1=CC2=C[C@H]3O[C@@H]3C=C1CCCCC2	101045932	ASOPPXSAGHZKND-CHWSQXEVSA-N	188.270	3.141	30	50	AGEA	
C=C1CC[C@@]23CC=C(C)[C@@]12C(=O)CC3	39250035	AYYQANSVNUTQAK-QWHCGFSZSA-N	188.270	3.022	30	50	AGEA	
C=CCNCc1ccc(C(C)C)cc1	7009335	UJZOUXKMJQAGCZ-UHFFFAOYSA-N	189.302	3.086	30	50	AGEA	in-vitro
C=CCc1ccc(Cl)c(F)c1	63457964	OQCNGNFKTSQFCZ-UHFFFAOYSA-N	170.614	3.208	30	50	AGEA	
C=C[C@@]1(C)CC(F)(F)[C@@]1(F)Cl	2579157	GNDCVAZGIZYWFY-CAHLUQPWSA-N	184.588	3.122	30	50	AGEA	
CC(C)[C@H](C)B1OC(C)(C)C(C)(C)O1	223946835	ATYAARGZZDCIPP-VIFPVBQESA-N	198.115	3.125	30	50	AGEA	
[N-]=[N+]=Nc1ccc(Cl)c([N+](=O)[O-])c1	86033120	XARLZJCMADJFQO-UHFFFAOYSA-N	198.569	3.190	30	50	AGEA	
C=CCOC(=O)CCCCCCCC	1577287	MFLWLDDOGSNSKO-UHFFFAOYSA-N	198.306	3.466	30	50	AGEA	endogenous,in-man
C=C(CC)c1ccccc1	1852607	SQHOHKQMTHROSF-UHFFFAOYSA-N	132.206	3.110	30	50	AGEA	in-vitro
CC(C)(C)/N=C/c1ccccc1F	139975209	HJNNKRLMSKZPAR-MDWZMJQESA-N	179.238	3.043	30	50	AGEA	
C[C@H](CC#N)c1cn(C)c2ccccc12	2563915	JWGJENJOKQETPV-SNVBAGLBSA-N	198.269	3.195	30	50	AGEA	
C=CCC1=C[C@@H](C)[C@](C)(CC=C)C1=O	101020253	JFRIIYUSLREAMR-MFKMUULPSA-N	190.286	3.290	30	50	AGEA	
C=C(C)c1ccc(Cl)cc1	1995212	WQDGTJOEMPEHHL-UHFFFAOYSA-N	152.624	3.373	30	50	AGEA	in-vitro
C=CC[C@@H]1CC=C[C@@H](c2ccccc2)N1	4187901	XEDAFXCBQWHDQW-KGLIPLIRSA-N	199.297	3.222	30	50	AGEA	
CCCCCCCCF	1690979	DHIVLKMGKIZOHF-UHFFFAOYSA-N	132.222	3.316	30	50	AGEA	in-vitro
CCCCCCCC[C@@H](C)O	1694405	ACUZDYFTRHEKOS-SNVBAGLBSA-N	158.285	3.118	30	50	AGEA	in-vitro
CCCCCCCCC(=O)OCC	1648317	BYEVBITUADOIGY-UHFFFAOYSA-N	186.295	3.300	30	50	AGEA	endogenous,in-man
N#CCC12CC3CC(CC(C3)C1)C2	1069849	DXQVPXCZIRQITG-UHFFFAOYSA-N	175.275	3.116	30	50	AGEA	in-vitro
ClC(Cl)=Nc1ccccc1	1577138	TTWWZVGVBRPHLE-UHFFFAOYSA-N	174.030	3.152	30	50	AGEA	
C=C(C)C[C@H](C)CCC	2522767	CZGAOHSMVSIJJZ-SECBINFHSA-N	126.243	3.389	30	50	AGEA	in-vitro
C=CC[C@@H]1[C@@H](C)C(=O)CCC1(C)C	45072232	MBEJZEJMUSYSOR-NXEZZACHSA-N	180.291	3.204	30	50	AGEA	
C=C[C@@](C)(CCC=C(C)C)OC(C)=O	1531613	UWKAYLJWKGQEPM-LBPRGKRZSA-N	196.290	3.241	30	50	AGEA	endogenous,in-man
C#Cc1ccc(-c2ccccc2)cc1	2011653	BPBNKCIVWFCMJY-UHFFFAOYSA-N	178.234	3.335	30	50	AGEA	
C=CC/C=C/CCCC=C	2165865	TVEFFNLPYIEDLS-VQHVLOKHSA-N	136.238	3.475	30	50	AGEA	in-vitro
C=C(c1ccccc1)C(F)(F)F	63146265	RQXPGOCXZHCXDG-UHFFFAOYSA-N	172.149	3.262	30	50	AGEA	in-vitro
CCCC[C@@H](CC)COCCC#N	2023829	HXBFULVLSKAGSQ-LLVKDONJSA-N	183.295	3.133	30	50	AGEA	
Cc1ccc(C#C[Si](C)(C)C)cc1	169982902	VVSGXXKXTBXBAQ-UHFFFAOYSA-N	188.346	3.224	30	50	AGEA	
C=C(C)CCC1=CC(=O)CC[C@H]1C	101054482	MYSWZEFUGFLQQL-SNVBAGLBSA-N	178.275	3.268	30	50	AGEA	
C=C/C(O)=N/CCC1=CCCCCC1	328600127	VSNVFTHGHHZQDA-UHFFFAOYSA-N	193.290	3.410	30	50	AGEA	
CC(C)c1ccc(C[C@H](C)C=O)cc1	2164695	ZFNVDHOSLNRHNN-NSHDSACASA-N	190.286	3.188	30	50	AGEA	endogenous,in-man
C=C[C@@H](CCC(=C)C)[C@H](CO)C(C)C	43763649	PISSVTUYBOJLFM-QWHCGFSZSA-N	196.334	3.409	30	50	AGEA	
C=C(C)c1ccc(C)cc1	1584796	MMSLOZQEMPDGPI-UHFFFAOYSA-N	132.206	3.028	30	50	AGEA	endogenous,in-man
C=CCC(C)(C)c1ccc(C=O)cc1	45071441	LXNXMAOICABUOS-UHFFFAOYSA-N	188.270	3.353	30	50	AGEA	
O=CC1CCC2(CCCCC2)CC1	116000911	IMXNDGKDOMFUFR-UHFFFAOYSA-N	180.291	3.326	30	50	AGEA	
Cc1ccccc1C#C[Si](C)(C)C	170157243	POJCCZAVVWWXNS-UHFFFAOYSA-N	188.346	3.224	30	50	AGEA	
N#CCc1ccc(Cl)cc1Cl	164084	VJARIBGMDPJLCL-UHFFFAOYSA-N	186.041	3.059	30	50	AGEA	in-vitro
CCCCCCC[C@@H]1CCCC(=O)O1	2031331	QRPLZGZHJABGRS-LLVKDONJSA-N	198.306	3.443	30	50	AGEA	endogenous,in-man
Cc1csc2c(CC#N)cccc12	238554260	WVVLPJFOEJZWRI-UHFFFAOYSA-N	187.267	3.276	30	50	AGEA	
N#CCCSc1ccc(Cl)cc1	2163510	SECQTJKHIJFJCU-UHFFFAOYSA-N	197.690	3.346	30	50	AGEA	
c1ccc(C/N=C2\C[C@H]3CC[C@H]2C3)cc1	102320584	DQQIDPPTSNEZNS-GNSSOAERSA-N	199.297	3.448	30	50	AGEA	
C[Si](C)(C)C#Cc1ccccc1F	170157482	JMAKGEWLBSPSOU-UHFFFAOYSA-N	192.309	3.055	30	50	AGEA	
FC(F)(F)c1ccccc1CS	4244659	QJNFWVJTLQZDKZ-UHFFFAOYSA-N	192.205	3.135	30	50	AGEA	in-vitro
CCCCCCC[C@@H](C)OC(C)=O	86047271	GSUGVJOUDSLEBL-SNVBAGLBSA-N	186.295	3.299	30	50	AGEA	in-vitro
C/C=C/C(=O)[C@H]1[C@@H](C)C=CCC1(C)C	2566373	XEJGJTYRUWUFFD-LCMYJQKYSA-N	192.302	3.370	30	50	AGEA	endogenous,in-man
CC1=CC2=C(C)CCC[C@@]2(C)CC1=O	71786184	JIEWVMXBCVQKBS-ZDUSSCGKSA-N	190.286	3.412	30	50	AGEA	
C=C[C@H]1CCC=C2CCCC[C@H]1N2C	101036096	DRBGFVJMOQCZNC-WCQYABFASA-N	191.318	3.341	30	50	AGEA	
C(#Cc1ccccc1)c1ccccc1	1680756	JRXXLCKWQFKACW-UHFFFAOYSA-N	178.234	3.086	30	50	AGEA	in-vitro
CC(C)(C)c1ccc(CCC=O)cc1	2020457	FZJUFJKVIYFBSY-UHFFFAOYSA-N	190.286	3.116	30	50	AGEA	in-vitro
CCCCCCCCC(C)=O	2031407	ZAJNGDIORYACQU-UHFFFAOYSA-N	156.269	3.326	30	50	AGEA	endogenous,in-man
CO[C@@H](C#N)c1ccc2ccccc2c1	34216755	JDVRUILJVSKUFH-ZDUSSCGKSA-N	197.237	3.051	30	50	AGEA	
C=CC[C@@]1(O)C[C@H]2CC[C@@]1(C)C2(C)C	166437848	TYECJGASEJBXAY-KGYLQXTDSA-N	194.318	3.140	30	50	AGEA	
C=CCCC/C=C/CCCCO	3132348	FIXBYNXJJVXWBD-VOTSOKGWSA-N	168.280	3.062	30	50	AGEA	
Oc1ccc(/C=N/c2ccccc2)cc1	18212093	KAFOXNBOSQXQDL-GXDHUFHOSA-N	197.237	3.143	30	50	AGEA	
C=C[C@](C)(CCC=C(C)C)OC(C)=O	2041035	UWKAYLJWKGQEPM-GFCCVEGCSA-N	196.290	3.241	30	50	AGEA	endogenous,in-man
C/C=C/[C@H](CC=O)Cc1ccccc1	43762123	MQJCCBCMQIBAMV-RDNKVPPGSA-N	188.270	3.010	30	50	AGEA	
C1=C\CC[C@@H]2O[C@@H]2CC/C=C\CC/1	5178985	OWUVDWLTQIPNLN-PRUKFHJKSA-N	178.275	3.220	30	50	AGEA	
CCCCCCCCC[C@@H](C)N	2165161	NHBKWZCTSMCKDS-LLVKDONJSA-N	171.328	3.474	30	50	AGEA	
CCCCCCCCCC(=N)N	1593726	UFTQDTTYVKSPGS-UHFFFAOYSA-N	170.300	3.063	30	50	AGEA	
SCCCCCCCCS	12358644	PGTWZHXOSWQKCY-UHFFFAOYSA-N	178.366	3.187	30	50	AGEA	endogenous,in-man
C=C(C)c1cccc(C)c1	2004395	XXTQHVKTTBLFRI-UHFFFAOYSA-N	132.206	3.028	30	50	AGEA	biogenic,in-vitro
Oc1ccccc1/N=C/c1ccccc1	17994458	GRWIZXASAOKOEZ-GXDHUFHOSA-N	197.237	3.143	30	50	AGEA	
Cc1cc(C)c(C(C)(C)C#N)c(C)c1	3086269	ALCHFHFTPLGICW-UHFFFAOYSA-N	187.286	3.413	30	50	AGEA	
Cc1cccc(/N=C/c2ccco2)c1	2171391	CWGOLYXBBBGIBC-UKTHLTGXSA-N	185.226	3.339	30	50	AGEA	
C=C[C@H](CCCCC)OC(=O)CCC	2018419	LZWFXVJBIZIHCH-LLVKDONJSA-N	198.306	3.465	30	50	AGEA	endogenous,in-man
CCCCCCCCCCCC(N)=O	1587675	ILRSCQWREDREME-UHFFFAOYSA-N	199.338	3.393	30	50	AGEA	in-vitro
N#CCCCC1CCCCC1	2162323	IUQQLRKTOFNJPZ-UHFFFAOYSA-N	151.253	3.261	30	50	AGEA	in-vitro
COc1ccc(N=CC(C)(C)C)cc1	256880155	MSAMNPKWDUQXJR-UHFFFAOYSA-N	191.274	3.444	30	50	AGEA	
N#C[C@]1(Cc2ccccc2)C=CCCC1	536948690	HFLLXSCNUFVJMQ-CQSZACIVSA-N	197.281	3.479	30	50	AGEA	
CC(=O)C1=CC[C@@H](C(C)(C)C)CC1	39648165	QHZSAWXFJGDXFN-LLVKDONJSA-N	180.291	3.348	30	50	AGEA	
C=C(CC)CCCC	1843124	XTVRLCUJHGUXCP-UHFFFAOYSA-N	112.216	3.143	30	50	AGEA	
Cc1ccc(C#N)c2ccccc12	2571855	XDIWTJZAYBYKHM-UHFFFAOYSA-N	167.211	3.020	30	50	AGEA	in-vitro
FC(F)(F)c1ccc(CS)cc1	4244658	SLLFVTOOYVXCPG-UHFFFAOYSA-N	192.205	3.135	30	50	AGEA	in-vitro
C/C=C/C(=O)[C@@H]1[C@H](C)C=CCC1(C)C	2002060	XEJGJTYRUWUFFD-FLPUTOKSSA-N	192.302	3.370	30	50	AGEA	endogenous,in-man
N#Cc1cc(Cl)cc(F)c1Cl	257967100	CMOXSLNGSIHEOR-UHFFFAOYSA-N	190.004	3.004	30	50	AGEA	
C/C(=N\O)c1ccc2ccccc2c1	12362672	YRZUZUFUJBIBSV-UKTHLTGXSA-N	185.226	3.038	30	50	AGEA	
CC1(C)CC(C=O)CC(C)(C)C1	139576598	UAIYASHVTDSBQG-UHFFFAOYSA-N	168.280	3.038	30	50	AGEA	
N#Cc1cc(F)cc(Cl)c1Cl	67794661	LVFCLRHSLYZNKL-UHFFFAOYSA-N	190.004	3.004	30	50	AGEA	
C=C(Br)C[Si](C)(C)C	170153641	LUPQCAARZVEFMT-UHFFFAOYSA-N	193.160	3.233	30	50	AGEA	in-vitro
CC1=C[C@H]2C[C@H]1c1cccc(C#N)c12	101037323	MFYSTVSMTNHJBY-CMPLNLGQSA-N	181.238	3.089	30	50	AGEA	
CCCCCCCCCCN	1545436	MHZGKXUYDGKKIU-UHFFFAOYSA-N	157.301	3.086	30	50	AGEA	in-vitro
C=C(C)C(=O)OC[C@@H](CC)CCCC	1608924	WDQMWEYDKDCEHT-NSHDSACASA-N	198.306	3.322	30	50	AGEA	in-vitro
N#C[C@@H]1CC[C@@H]2CCCC[C@]2(C#N)C1	4829648	VAMLGOAXGIIFTL-GRYCIOLGSA-N	188.274	3.010	30	50	AGEA	
C=CC[C@H]1CC=C[C@H](CCCC)N1	19087627	ZNHVJAGXCZMYOE-RYUDHWBXSA-N	179.307	3.039	30	50	AGEA	
CC(C)(C#N)c1ccc(Cl)cc1	34278683	GQOLYABRQATDOI-UHFFFAOYSA-N	179.650	3.141	30	50	AGEA	in-vitro
C=CC[C@H]1CC=C[C@@H](CCCC)N1	34516814	ZNHVJAGXCZMYOE-NWDGAFQWSA-N	179.307	3.039	30	50	AGEA	
CC1(C)CC(=O)C2=CCCCC[C@H]21	39236795	IAYXWISOBSVZIU-SNVBAGLBSA-N	178.275	3.102	30	50	AGEA	
CCCCCCCCC1OCCO1	1584049	AXDFTMWKPNDOPE-UHFFFAOYSA-N	186.295	3.110	30	50	AGEA	
N#CCCCCCc1ccccc1	38916227	BSJKBXNHLQEFMG-UHFFFAOYSA-N	173.259	3.313	30	50	AGEA	
SCc1ccc(Cl)cc1Cl	4522200	ZSPXTTVUJDSRNJ-UHFFFAOYSA-N	193.098	3.423	30	50	AGEA	in-vivo
CCCC[C@@H](CC)CC#N	1598508	SNZMXYKDANOXRV-SECBINFHSA-N	139.242	3.116	30	50	AGEA	
N#CCc1ccc(F)c2ccccc12	44368308	PXWLZRAFDAJEDV-UHFFFAOYSA-N	185.201	3.045	30	50	AGEA	in-vitro
C#CCC/C(C)=C(\C)CCC#C	3091468	UKZZHKZYYZCAAI-VAWYXSNFSA-N	160.260	3.150	30	50	AGEA	
CCCCCCCC[C@@H]1CCC(=O)O1	43482214	WGPCZPLRVAWXPW-LLVKDONJSA-N	198.306	3.443	30	50	AGEA	endogenous,in-man
CC(C)=CCC/C(C)=C/C=N/O	17210574	LXFKDMGMYAHNAQ-AMMQDNIMSA-N	167.252	3.139	30	50	AGEA	in-vitro
C=CCOC(=O)CCC1CCCCC1	2035935	TWXUTZNBHUWMKJ-UHFFFAOYSA-N	196.290	3.076	30	50	AGEA	endogenous,in-man
CCCCCCCCCOC(C)=O	1631228	GJQIMXVRFNLMTB-UHFFFAOYSA-N	186.295	3.300	30	50	AGEA	endogenous,in-man
CC(C)CCC[C@@H](C)CC=O	5758615	UCSIFMPORANABL-SNVBAGLBSA-N	156.269	3.038	30	50	AGEA	endogenous,in-man
C=CCc1cc(C)cc(C)c1	63457981	BUYQJQRPRDFVGK-UHFFFAOYSA-N	146.233	3.032	30	50	AGEA	
C(=N/c1ccccc1)\c1cccs1	100039062	NLHBEOFSSBIRFO-FMIVXFBMSA-N	187.267	3.499	30	50	AGEA	
CCCCCCCC[S+](C)C	101451105	UNAHSAUEBCKSBD-UHFFFAOYSA-N	175.361	3.225	30	50	AGEA	
CCCCCCCC[C@@H](C)CO	100070375	JZEUFFFBEMAJHS-LLVKDONJSA-N	172.312	3.365	30	50	AGEA	in-vitro
CC(=NNc1ccccc1)C(C)C	257346423	FMMTYPMNEMQQSY-UHFFFAOYSA-N	176.263	3.130	30	50	AGEA	
CC(C)CCC[C@H](C)CCOCC#N	3130523	KMRREFIPKHMHFU-LBPRGKRZSA-N	197.322	3.379	30	50	AGEA	
CCCCCCCCCCO	1529247	MWKFXSUHUHTGQN-UHFFFAOYSA-N	158.285	3.119	30	50	AGEA	endogenous,in-man
CCO[C@H](CCC#N)c1ccccc1	2043958	IUTOHCPJTMZSKI-GFCCVEGCSA-N	189.258	3.068	30	50	AGEA	in-vitro
CC[n+]1c(N=[N+]=[N-])ccc2ccccc21	73817656	RWQMAQXMTPYKCZ-UHFFFAOYSA-N	199.237	3.089	30	50	AGEA	
CCCCCCCC[C@@H]1C[C@@H]1C(=O)O	2025164	FLZRNGWKTVAXBN-MNOVXSKESA-N	198.306	3.458	30	50	AGEA	in-vitro
CC1(C)[C@@H]2C[C@H]1CC[C@]2(C)S	17004078	ZPUCQOXKFCVYGL-WEDXCCLWSA-N	170.321	3.131	30	50	AGEA	endogenous,in-man
CC(C)(C#N)Sc1ccccc1	402000	OJRPCVWVRBPDCN-UHFFFAOYSA-N	177.272	3.081	30	50	AGEA	
C=C(C)CC(C)(C)CC	2563443	AVKVJWFFVHGHLJ-UHFFFAOYSA-N	126.243	3.389	30	50	AGEA	
CCCCCCCC[C@H]1C[C@@H]1C(=O)O	2025162	FLZRNGWKTVAXBN-QWRGUYRKSA-N	198.306	3.458	30	50	AGEA	in-vitro
CCCCCCCCNCCC	100029667	BBFLXVFMAOURDU-UHFFFAOYSA-N	171.328	3.347	30	50	AGEA	
C=C(C)CCCC(C)C	2563399	JUUMAEXLYIMEOD-UHFFFAOYSA-N	126.243	3.389	30	50	AGEA	in-vitro
CCCCCCCCOCCC#N	2160172	JUBCYGQFVNMTIM-UHFFFAOYSA-N	183.295	3.277	30	50	AGEA	
CC(C)=C1CC(C)(C)CCC1=O	45028084	JZSCHVHCBYERRF-UHFFFAOYSA-N	166.264	3.102	30	50	AGEA	
C/C(=N\O)C12CC3CC(CC(C3)C1)C2	100059099	NOWUKHMRBUCWRA-MDWZMJQESA-N	193.290	3.053	30	50	AGEA	
O/N=C1/CCCC[C@@H]1c1ccccc1	102314808	KEZSUWLEVRELGQ-LPJIALBHSA-N	189.258	3.174	30	50	AGEA	
C=CC(=O)c1ccc2ccccc2c1	1487935	FOTCGZPFSUWZBN-UHFFFAOYSA-N	182.222	3.209	30	50	AGEA	aggregator,in-vitro
CCCCCCCC[C@H]1CO1	1733907	AAMHBRRZYSORSH-JTQLQIEISA-N	156.269	3.136	30	50	AGEA	in-vitro
CCCCN(CCCC)CCCC#N	1683519	VQPZLDJVFUXXGU-UHFFFAOYSA-N	196.338	3.192	30	50	AGEA	in-vitro
CCCC[C@@H](CC)CS	31362026	UCJMHYXRQZYNNL-MRVPVSSYSA-N	146.299	3.133	30	50	AGEA	endogenous,in-man
C=CCCCCCCC(C)=O	5159525	DZECLZDTSQJBSU-UHFFFAOYSA-N	154.253	3.102	30	50	AGEA	
Oc1ccc(/N=C/c2ccccc2)cc1	17723719	BVTLIIQDQAUXOI-GXDHUFHOSA-N	197.237	3.143	30	50	AGEA	in-vitro
Cc1ccc2c3c(cccc13)C=CC2=O	3080740	RMRQVNAECQKXRW-UHFFFAOYSA-N	194.233	3.358	30	50	AGEA	
CC(C)CCC[C@H](C)CC=O	5758885	UCSIFMPORANABL-JTQLQIEISA-N	156.269	3.038	30	50	AGEA	endogenous,in-man
C[Si](C)(C)C#CCc1ccccc1	195832139	KSFXECUKKKCCEN-UHFFFAOYSA-N	188.346	3.110	30	50	AGEA	
CCC(C#N)(CC)c1ccccc1	1555453	NIWOFSGCBJZYJQ-UHFFFAOYSA-N	173.259	3.268	30	50	AGEA	in-vitro
CCCCCCC[C@H](C)OC(C)=O	2379564	GSUGVJOUDSLEBL-JTQLQIEISA-N	186.295	3.299	30	50	AGEA	biogenic,in-vitro
CCCCCCC[C@H]1CCC(=O)O1	8221195	PHXATPHONSXBIL-JTQLQIEISA-N	184.279	3.053	30	50	AGEA	endogenous,in-man
Cc1ccc(SCCC#N)cc1	1577224	UAYGYWCMHLUBCP-UHFFFAOYSA-N	177.272	3.001	30	50	AGEA	
CCCCB(OC(C)C)OC(C)C	170156818	QNRNUKUCUSOJKW-UHFFFAOYSA-N	186.104	3.125	30	50	AGEA	
CC1=C(CC=O)C(C)(C)CCC1	4529159	VHTFHZGAMYUZEP-UHFFFAOYSA-N	166.264	3.102	30	50	AGEA	endogenous,in-man
C1=CCC[C@H]2O[C@@H]2CCC=CCC1	254822837	OWUVDWLTQIPNLN-VXGBXAGGSA-N	178.275	3.220	30	50	AGEA	
C[C@@H](CC#N)c1cn(C)c2ccccc12	2541520	JWGJENJOKQETPV-JTQLQIEISA-N	198.269	3.195	30	50	AGEA	
C=CC(F)(C(F)(F)F)C(F)(F)F	2584546	YOIHZDOLVJDWDY-UHFFFAOYSA-N	196.065	3.005	30	50	AGEA	in-vitro
C=CCc1ccc(SC)cc1	4269222	FQFCBQNZDATYJQ-UHFFFAOYSA-N	164.273	3.137	30	50	AGEA	
C=CCCC1=C[C@@](O)(CC=C)CCC1	43198713	LKXDOWOGVHLIHJ-CYBMUJFWSA-N	192.302	3.370	30	50	AGEA	
C=CC[C@H]1[C@H](C)C(=O)CCC1(C)C	34534195	MBEJZEJMUSYSOR-UWVGGRQHSA-N	180.291	3.204	30	50	AGEA	
N#Cc1cc(Cl)c(F)c(Cl)c1	31176476	RIOPZMHLYZUNFX-UHFFFAOYSA-N	190.004	3.004	30	50	AGEA	in-vitro
C#CCCCCCCCCCCO	40448401	XNRAUTMOUDUPET-UHFFFAOYSA-N	182.307	3.123	30	50	AGEA	in-vitro
C=C1CC[C@@]23CC=C(C)[C@]12C(=O)CC3	101037380	AYYQANSVNUTQAK-STQMWFEESA-N	188.270	3.022	30	50	AGEA	
C=CCc1cc(C(C)(C)C)ccc1O	3130527	FRNWSIKJSAZPLL-UHFFFAOYSA-N	190.286	3.418	30	50	AGEA	
N#Cc1cc(F)c(Cl)c(Cl)c1	71792961	WYOMVONBBWJBHB-UHFFFAOYSA-N	190.004	3.004	30	50	AGEA	
C=C(C)C/C=C(\C)CN1CCCCC1	3070181	RZGNYWUFSKSCLM-MDWZMJQESA-N	193.334	3.385	30	50	AGEA	
CCCCCCCC[N+](C)(C)C	1627267	HTKPDYSCAPSXIR-UHFFFAOYSA-N	172.336	3.053	30	50	AGEA	in-vitro
CCC(=O)/C=C/C=C/c1ccccc1	2166497	WNDOOTKZPIFDKJ-JMQWPVDRSA-N	186.254	3.235	30	50	AGEA	
C=CCC1=C[C@H](C)[C@@](C)(CC=C)C1=O	2173612	JFRIIYUSLREAMR-GXFFZTMASA-N	190.286	3.290	30	50	AGEA	
C=CC[C@H]1[C@@H](C)C(=O)CCC1(C)C	45072230	MBEJZEJMUSYSOR-ZJUUUORDSA-N	180.291	3.204	30	50	AGEA	
Oc1ccccc1/C=N/c1ccccc1	6227433	QIYHCQVVYSSDTI-GXDHUFHOSA-N	197.237	3.143	30	50	AGEA	in-vitro
O=C1C=CC23CCCCC12CCCC3	44143768	LTUYNGRMXRZJAW-UHFFFAOYSA-N	190.286	3.246	30	50	AGEA	
C(=N/c1ccccc1)\c1ccccc1	100017976	UVEWQKMPXAHFST-SDNWHVSQSA-N	181.238	3.437	30	50	AGEA	in-vitro
N#Cc1cc2c(Cl)cccc2s1	306795952	HDHZTFLXYWKZAU-UHFFFAOYSA-N	193.658	3.426	30	50	AGEA	
O=C(/C=C/c1ccco1)c1ccccc1	4342428	BVAGSGSYUAOFPJ-CMDGGOBGSA-N	198.221	3.176	30	50	AGEA	
N#Cc1cc(Cl)c(F)cc1Cl	139973852	RDZRXJZKTRHRQP-UHFFFAOYSA-N	190.004	3.004	30	50	AGEA	
C=C1CCC[C@H](C)CC1	2014969	VZERBYREQOJKQB-VIFPVBQESA-N	124.227	3.143	30	50	AGEA	
CC1(C)CC(=O)C2=CCCCC[C@@H]21	39236794	IAYXWISOBSVZIU-JTQLQIEISA-N	178.275	3.102	30	50	AGEA	
C=CC[C@H]1CC=C[C@@H](c2ccccc2)N1	4187903	XEDAFXCBQWHDQW-KBPBESRZSA-N	199.297	3.222	30	50	AGEA	biogenic
[N-]=[N+]=Nc1cccc(Br)c1	12505494	KLKGUBBTVRHUGD-UHFFFAOYSA-N	198.023	3.391	30	50	AGEA	in-vitro
C=C(C)Cc1ccc(Cl)cc1	2507463	VLIILLUQCKLPLB-UHFFFAOYSA-N	166.651	3.459	30	50	AGEA	
O=CC(c1ccccc1)c1ccccc1	1583754	HLLGFGBLKOIZOM-UHFFFAOYSA-N	196.249	3.017	30	50	AGEA	in-vitro
N#Cc1ccc(-c2ccsc2)cc1	4299211	GRAMVGQZHXAXHP-UHFFFAOYSA-N	185.251	3.287	30	50	AGEA	in-vitro
CCCCC#CCN(C(C)C)C(C)C	1666134	IETGZXKUVBSVFK-UHFFFAOYSA-N	195.350	3.299	30	50	AGEA	
C#Cc1ccc(OCCCCC)cc1	2555798	MKSWQHOPSDCVMS-UHFFFAOYSA-N	188.270	3.237	30	50	AGEA	in-vitro
C[Si](C)(C)C#Cc1ccc(F)cc1	169746857	ZRXYWQKYSSVZNJ-UHFFFAOYSA-N	192.309	3.055	30	50	AGEA	
C=CCCCCOc1ccc(O)cc1	3131060	FTRUFWMDNAFXGE-UHFFFAOYSA-N	192.258	3.127	30	50	AGEA	in-vitro
N#CCc1cccc(Cl)c1Cl	334880	CZLINJDTCHACEH-UHFFFAOYSA-N	186.041	3.059	30	50	AGEA	in-vitro
[N-]=[N+]=Nc1cccc(Cl)c1	36379757	NTTKOAYXVOKLEH-UHFFFAOYSA-N	153.572	3.282	30	50	AGEA	in-vitro
C=CC(=O)OCCCCCCCC	1680750	ANISOHQJBAQUQP-UHFFFAOYSA-N	184.279	3.076	30	50	AGEA	in-vitro
Cc1cc(C#N)c(Cl)cc1Cl	67794435	UDRCQRNEVFTAIC-UHFFFAOYSA-N	186.041	3.174	30	50	AGEA	
CCCCCCCCCCC(=N)N	2547538	VVWBLYNUPSHZOR-UHFFFAOYSA-N	184.327	3.453	30	50	AGEA	
C/C=C/C(=O)[C@H]1[C@H](C)C=CCC1(C)C	2568158	XEJGJTYRUWUFFD-NPNFKUNOSA-N	192.302	3.370	30	50	AGEA	endogenous,in-man
C=CCc1cc(F)cc(Cl)c1	63457963	UPJHEYDJNWCHEA-UHFFFAOYSA-N	170.614	3.208	30	50	AGEA	
C=C1CCCCCC[C@@H]1CN(C)C	44495167	YHFHZULEDWRWCO-GFCCVEGCSA-N	181.323	3.075	30	50	AGEA	
CCCCCCCC	1529191	TVMXDCGIABBOFY-UHFFFAOYSA-N	114.232	3.367	30	50	AGEA	endogenous,in-man
CC1=C2CCCC[C@@]2(C)CCC1=O	2169432	WNVZKCBLUKHUBI-LBPRGKRZSA-N	178.275	3.246	30	50	AGEA	
CCCCCCCC[C@@H](C)N	101041675	MQANMCFSNPBYCQ-SNVBAGLBSA-N	157.301	3.084	30	50	AGEA	
C=CCC1=C[C@H](C)[C@](C)(CC=C)C1=O	2173617	JFRIIYUSLREAMR-GWCFXTLKSA-N	190.286	3.290	30	50	AGEA	
C=CCCCCCCCCCO	1693210	GIEMHYCMBGELGY-UHFFFAOYSA-N	170.296	3.286	30	50	AGEA	endogenous,in-man
N#Cc1c(F)cc(Cl)cc1Cl	67802839	HFZFDUUDVLMSPE-UHFFFAOYSA-N	190.004	3.004	30	50	AGEA	
N#Cc1ccc(-c2ccc(F)cc2)cc1	1257821	URIGWZMDTRKUSJ-UHFFFAOYSA-N	197.212	3.364	30	50	AGEA	in-vitro
O/N=C1/CCCC[C@H]1c1ccccc1	102314811	KEZSUWLEVRELGQ-IBPBOOLHSA-N	189.258	3.174	30	50	AGEA	
N#C[C@@H]1C[C@]23CC=CC[C@]12CCCC3	230110048	LYZHNHJTUHTCLW-XQQFMLRXSA-N	187.286	3.427	30	50	AGEA	
CCCCCCCC[C@H](C)O	2039891	ACUZDYFTRHEKOS-JTQLQIEISA-N	158.285	3.118	30	50	AGEA	biogenic,in-vitro
C=CCCC1(CCC=C)CCCO1	43198624	FAJDEIRTJJXRQX-UHFFFAOYSA-N	180.291	3.468	30	50	AGEA	
C=C[C@@]1(O)CCC(C)(C)C[C@H]2C[C@]21C	71785990	KNNWQIZSIANZMS-CYZMBNFOSA-N	194.318	3.140	30	50	AGEA	
CC(C)CC(=O)/C=C\c1ccccc1	17146036	LLVCDRTZBYXKII-HJWRWDBZSA-N	188.270	3.315	30	50	AGEA	
C=CCP(CC=C)CC=C	2560556	GNFABDZKXNKQKN-UHFFFAOYSA-N	154.193	3.026	30	50	AGEA	
N#Cc1cccc(-c2ccc(F)cc2)c1	1259337	ZDNUQACWNIURTE-UHFFFAOYSA-N	197.212	3.364	30	50	AGEA	in-vitro
CCCCCCCCCC=O	1693270	KSMVZQYAVGTKIV-UHFFFAOYSA-N	156.269	3.326	30	50	AGEA	endogenous,in-man
O=C[C@@H]1CCC[C@H](c2ccccc2)C1	143334291	MTCVTKTXZNKYAE-YPMHNXCESA-N	188.270	3.159	30	50	AGEA	
C=C[C@@H]1CCC=C2CCC=C[C@@H]21	71786619	QVDGUCLVIZIEAZ-ZYHUDNBSSA-N	160.260	3.475	30	50	AGEA	
CCCCC/N=C\c1ccccc1	32163367	NNTVKFAXDYRERB-QBFSEMIESA-N	175.275	3.296	30	50	AGEA	
CC[C@@H](C)[C@H](C#N)c1ccccc1	2159868	JYDUUSGXNRLWKH-PWSUYJOCSA-N	173.259	3.340	30	50	AGEA	
N#Cc1ccccc1-c1cccc(F)c1	1258852	TWLRDJROKMCJIU-UHFFFAOYSA-N	197.212	3.364	30	50	AGEA	in-vitro
SCCCCCC[C]1[CH][CH][CH][CH]1	100167715	IJVXKQQBGCYJLN-UHFFFAOYSA-N	181.324	3.272	30	50	AGEA	
N#CCc1cc(Cl)ccc1Cl	408140	RLUBZPCKOYSHNQ-UHFFFAOYSA-N	186.041	3.059	30	50	AGEA	in-vitro
C=C1C=C[C@H](C(C)C)CC1	1532247	LFJQCDVYDGGFCH-JTQLQIEISA-N	136.238	3.165	30	50	AGEA	endogenous,in-man
CCCCCCCC/C=C/CO	1850492	SKBIQKQBLQHOSU-MDZDMXLPSA-N	170.296	3.286	30	50	AGEA	endogenous,in-man
C=C[C@@H]1CCC=C2CCCC[C@H]1N2C	101036094	DRBGFVJMOQCZNC-DGCLKSJQSA-N	191.318	3.341	30	50	AGEA	
CCC1=CC(=O)[C@H](C)[C@H](CC)[C@@H]1C	4794842	UJGXQOGVBNGMMK-FXPVBKGRSA-N	180.291	3.204	30	50	AGEA	
O=C1CCCC/C1=C\c1ccccc1	1728367	VCDPHYIZVFJQCD-ZRDIBKRKSA-N	186.254	3.213	30	50	AGEA	biogenic
C=CCCCc1ccsc1	114735586	ZGWOLUHGPJMUIT-UHFFFAOYSA-N	152.262	3.257	30	50	AGEA	
CCCC/N=C(/C)c1ccccc1O	4552230	OXHZFLTWVLNLTM-RAXLEYEMSA-N	191.274	3.001	30	50	AGEA	
CC/C=C\CC1=C(C)CCC1=O	4467398	XMLSXPIVAXONDL-PLNGDYQASA-N	164.248	3.022	30	50	AGEA	endogenous,in-man
C[Si](C)(C)C#Cc1cccc(F)c1	170157462	NHSIZUNNAYOVMR-UHFFFAOYSA-N	192.309	3.055	30	50	AGEA	
C=CCc1ccc(C)cc1Cl	606248369	OGCJDHKJLUATND-UHFFFAOYSA-N	166.651	3.377	30	50	AGEA	
C=CCc1ccc(C)c(CC=C)c1O	1689939	DBKIUYHEQSSLCM-UHFFFAOYSA-N	188.270	3.158	30	50	AGEA	
C=C1C=CC=CCCCC1	307840424	IPQRVLXQTBPVEJ-UHFFFAOYSA-N	134.222	3.229	30	50	AGEA	
N#CC1(c2cccc(Cl)c2F)CC1	96551251	YFKHKQLOKVQLNS-UHFFFAOYSA-N	195.624	3.034	30	50	AGEA	
C=C(C)[C@H]1CC=C(C)CC1	967513	XMGQYMWWDOXHJM-JTQLQIEISA-N	136.238	3.309	30	50	AGEA	endogenous,world
N#CCCCCCCCCC#N	1671389	DFJYZCUIKPGCSG-UHFFFAOYSA-N	164.252	3.154	30	50	AGEA	
CC/C=C/CC1=C(C)CCC1=O	1531140	XMLSXPIVAXONDL-SNAWJCMRSA-N	164.248	3.022	30	50	AGEA	endogenous,in-man
CCCCCCCCCCCN	1545437	QFKMMXYLAPZKIB-UHFFFAOYSA-N	171.328	3.476	30	50	AGEA	in-vitro
N#C[C@@H]1CC[C@@H]2CCCC[C@@]2(C#N)C1	4829650	VAMLGOAXGIIFTL-WOPDTQHZSA-N	188.274	3.010	30	50	AGEA	
C#Cc1cc(F)c(Cl)cc1Cl	1857783176	WUZFCXYRXDCZQU-UHFFFAOYSA-N	189.016	3.114	30	50	AGEA	
CCCCCCC/C=C/C(=O)OCC	2560604	GNJARWZWODMTDR-ZHACJKMWSA-N	198.306	3.466	30	50	AGEA	endogenous,in-man
N#CC1(c2ccccc2)CCCCC1	1698048	AUXIEQKHXAYAHG-UHFFFAOYSA-N	185.270	3.412	30	50	AGEA	in-vitro
C=C[C@H](C)CC(C)(C)C	2165940	JTXUVHFRSRTSAT-QMMMGPOBSA-N	126.243	3.245	30	50	AGEA	in-vitro
CCCCCCCCS	59209922	KZCOBXFFBQJQHH-UHFFFAOYSA-N	146.299	3.277	30	50	AGEA	in-vitro
CCCCCCC[C@@H](O)CC	2164190	ICEQLCZWZXUUIJ-JTQLQIEISA-N	158.285	3.118	30	50	AGEA	endogenous,in-man
CC(C)(C)Cc1ccc(CC#N)cc1	258207359	YXLVEBASJJUCTR-UHFFFAOYSA-N	187.286	3.341	30	50	AGEA	
C/C(=N\Nc1ccccc1)C(C)C	4582421	FMMTYPMNEMQQSY-ZRDIBKRKSA-N	176.263	3.130	30	50	AGEA	
CC1=C2C(=O)CC(C)(C)[C@@H]2CCC1	39236797	IAIOVJZMTNUWOY-SECBINFHSA-N	178.275	3.102	30	50	AGEA	
N#C[C@@H](c1ccccc1)C1CCCC1	12375959	GLLGDXIKHKJEBV-ZDUSSCGKSA-N	185.270	3.484	30	50	AGEA	
CC1(C)CC(=O)C2=C1CCCCC2	39236796	HVZOQCAIHVYTHH-UHFFFAOYSA-N	178.275	3.246	30	50	AGEA	
CCCCCCCCCN(C)C	2510322	AMAADDMFZSZCNT-UHFFFAOYSA-N	171.328	3.299	30	50	AGEA	
N#Cc1ccccc1-c1ccc(F)cc1	1259260	BAFJHQIZMFHPER-UHFFFAOYSA-N	197.212	3.364	30	50	AGEA	in-vitro
C#CCCCCCCCC	2031157	ILLHQJIJCRNRCJ-UHFFFAOYSA-N	138.254	3.370	30	50	AGEA	in-vitro
C=C1OC(=O)O[C@]1(C)CCC=C(C)C	53015	SEUNOWVNFRLGOA-LLVKDONJSA-N	196.246	3.172	30	50	AGEA	biogenic
C=CC(=C)CCC=C(C)C	1530331	UAHWPYUMFXYFJY-UHFFFAOYSA-N	136.238	3.475	30	50	AGEA	endogenous,in-man
Cc1ccc2ccc(C#N)cc2c1	44127143	XEJYIXSQJAMFDO-UHFFFAOYSA-N	167.211	3.020	30	50	AGEA	
O=CCCCCCCCC1CC1	1857785158	RFIRCJLMHIORAB-UHFFFAOYSA-N	168.280	3.326	30	50	AGEA	
C=C(C)[C@@H]1CC=C(C)CC1	968226	XMGQYMWWDOXHJM-SNVBAGLBSA-N	136.238	3.309	30	50	AGEA	endogenous,world
N#Cc1sccc1-c1cccs1	259400418	JQNJIACKQBKSBK-UHFFFAOYSA-N	191.280	3.348	30	50	AGEA	
N#CC1(C(F)(F)F)CCCCC1	260414317	LOUOXCHQAHNKPN-UHFFFAOYSA-N	177.169	3.023	30	50	AGEA	
CCCCCCCOC(=O)C(C)C	1850858	RFDUMBPGZUIKOG-UHFFFAOYSA-N	186.295	3.156	30	50	AGEA	endogenous,in-man
C=C(C)C(=O)OC[C@H](CC)CCCC	2031422	WDQMWEYDKDCEHT-LLVKDONJSA-N	198.306	3.322	30	50	AGEA	in-vitro
CC[C@H](C)[C@H](C#N)c1ccccc1	2159870	JYDUUSGXNRLWKH-JQWIXIFHSA-N	173.259	3.340	30	50	AGEA	
N#Cc1ccccc1-c1ccccc1	2169733	WLPATYNQCGVFFH-UHFFFAOYSA-N	179.222	3.225	30	50	AGEA	in-vitro
CCCOc1ccc(C#N)cc1Cl	36198484	IYUPNWQVPPDJMQ-UHFFFAOYSA-N	195.649	3.000	30	50	AGEA	
C#Cc1ccc(Oc2ccccc2)cc1	2513051	LKMNQDOAPYPSNH-UHFFFAOYSA-N	194.233	3.460	30	50	AGEA	
CCCCCC1=C(C)CCC1=O	4521084	YCIXWYOBMVNGTB-UHFFFAOYSA-N	166.264	3.246	30	50	AGEA	endogenous,in-man
CC(C)c1ccc(C[C@@H](C)C=O)cc1	2164694	ZFNVDHOSLNRHNN-LLVKDONJSA-N	190.286	3.188	30	50	AGEA	endogenous,in-man
CC[C@@H](C)[C@@H](C#N)c1ccccc1	2159865	JYDUUSGXNRLWKH-ZYHUDNBSSA-N	173.259	3.340	30	50	AGEA	
CC(C)(C)c1ccc(CS)cc1	4242216	UIYKSYBJKIMANV-UHFFFAOYSA-N	180.316	3.414	30	50	AGEA	in-vitro
C=C[C@]1(C)CC(F)(F)[C@]1(F)Cl	63148615	GNDCVAZGIZYWFY-VDTYLAMSSA-N	184.588	3.122	30	50	AGEA	
C=C[C@H](C)CC[C@H](OC(C)=O)C(=C)C	2835891	ATOCHKMVAHBPNF-JQWIXIFHSA-N	196.290	3.097	30	50	AGEA	
CC(C)=CC(=O)c1ccc(C)cc1	100820130	KVYIMKSRKXZERS-UHFFFAOYSA-N	174.243	3.144	30	50	AGEA	
N#CCCc1cccc(C(F)(F)F)c1	2540452	WQFANOZTLIFBLX-UHFFFAOYSA-N	199.175	3.162	30	50	AGEA	in-vitro
C=C(C)[C@H]1C=C[C@H](C)CC1	71776046	TWCNAXRPQBLSNO-UWVGGRQHSA-N	136.238	3.165	30	50	AGEA	biogenic
CCC#CCCCCC#CCC	2579212	SLQXYOMUNKJHRV-UHFFFAOYSA-N	162.276	3.374	30	50	AGEA	in-vitro
C=CCCCCCCCCC(=O)OC	1591830	KISVAASFGZJBCY-UHFFFAOYSA-N	198.306	3.466	30	50	AGEA	endogenous,in-man
C=C[C@@H](CCCCC)OC(=O)CCC	2018420	LZWFXVJBIZIHCH-NSHDSACASA-N	198.306	3.465	30	50	AGEA	endogenous,in-man
Cc1cc(Cl)c(Cl)cc1C#N	85652791	RIKPGZSHDZBROU-UHFFFAOYSA-N	186.041	3.174	30	50	AGEA	
CC[C@@H](C#N)C1=CCCCCC1	1690131	NAVKBVKCJAKWBK-JTQLQIEISA-N	163.264	3.427	30	50	AGEA	
C=C[S@@](=O)CCCCCCCC	97950529	BUBPYDQEPAMUGB-LBPRGKRZSA-N	188.336	3.239	30	50	AGEA	
N#Cc1ccc(Cl)c(Cl)c1F	67802848	ZQUPFWQQQMEVTL-UHFFFAOYSA-N	190.004	3.004	30	50	AGEA	
CCO[C@@H](CCC#N)c1ccccc1	1691310	IUTOHCPJTMZSKI-LBPRGKRZSA-N	189.258	3.068	30	50	AGEA	in-vitro
N#C[C@@]1(Cc2ccccc2)C=CCCC1	536948684	HFLLXSCNUFVJMQ-AWEZNQCLSA-N	197.281	3.479	30	50	AGEA	
C=C1CCCCCC[C@H]1CN(C)C	44495165	YHFHZULEDWRWCO-LBPRGKRZSA-N	181.323	3.075	30	50	AGEA	
C=CCc1ccc(F)c(Cl)c1	63457962	LUVULFUQRHJDGP-UHFFFAOYSA-N	170.614	3.208	30	50	AGEA	
C=CC[C@@H]1CC2CCC1(OC)CC2	45028062	FXDIOHHICCKNHD-MOENNCHZSA-N	180.291	3.158	30	50	AGEA	
CCCCC#CCCCC	1721656	JWBQJUFCNOLNNC-UHFFFAOYSA-N	138.254	3.370	30	50	AGEA	in-vitro
CC1=C2CCCC[C@]2(C)CCC1=O	4829828	WNVZKCBLUKHUBI-GFCCVEGCSA-N	178.275	3.246	30	50	AGEA	
O=C1C=Cc2cccc3cccc1c23	1744968	WWBGWPHHLRSTFI-UHFFFAOYSA-N	180.206	3.049	30	50	AGEA	
CC/C=C\CCCCCCC=O	5019197	DWQXOILNGUCNSH-ARJAWSKDSA-N	168.280	3.492	30	50	AGEA	
CCCCCC/C=C(\C)C(=O)OCC	2048065	OJAZWYSGUPIGHK-ZHACJKMWSA-N	198.306	3.466	30	50	AGEA	
Oc1ccccc1C=Nc1ccccc1	245240589	QIYHCQVVYSSDTI-UHFFFAOYSA-N	197.237	3.143	30	50	AGEA	
C1=CC2=C[C@@H]3O[C@H]3C=C1CCCCC2	104285083	ASOPPXSAGHZKND-STQMWFEESA-N	188.270	3.141	30	50	AGEA	
CCCCCCCCn1ccnc1	100097437	KLMZKZJCMDOKFE-UHFFFAOYSA-N	180.295	3.244	30	50	AGEA	in-vitro
C=C(C)c1nc2ccc(F)cc2o1	145636997	OBEHGIRCPGAHSM-UHFFFAOYSA-N	177.178	3.000	30	50	AGEA	
C#Cc1ccc(CCCCC)cc1	2555806	APGNXGIUUTWIRE-UHFFFAOYSA-N	172.271	3.401	30	50	AGEA	
CCC(/C=C1\CCCCC1=O)CC	17322474	TZLYHTNSBQIYQA-PKNBQFBNSA-N	180.291	3.492	30	50	AGEA	in-vitro
C=CCCCCCCCOC(C)=O	2567276	HUXQMCFHKGATCP-UHFFFAOYSA-N	184.279	3.076	30	50	AGEA	in-vitro
CCC1=CC(=O)[C@H](C)[C@H](CC)[C@H]1C	4794844	UJGXQOGVBNGMMK-IQJOONFLSA-N	180.291	3.204	30	50	AGEA	
N#CC1(c2ccc(Cl)cc2)CCC1	388379	XQONXPWVIZZJIL-UHFFFAOYSA-N	191.661	3.285	30	50	AGEA	in-vitro
C1=C\CC[C@@H]2O[C@H]2CC/C=C\CC/1	100494100	OWUVDWLTQIPNLN-KXNKHNQQSA-N	178.275	3.220	30	50	AGEA	
C=CCc1ccccc1Br	2245275	NTYPQDZCDDLKLV-UHFFFAOYSA-N	197.075	3.178	30	50	AGEA	in-vitro
N#CC1(c2cccc(Cl)c2)CCC1	34938915	HZMRYIISYHOTSF-UHFFFAOYSA-N	191.661	3.285	30	50	AGEA	
Cc1ccc(C2(C#N)CCCC2)cc1	1872787	GTHMJIFNCGSBJT-UHFFFAOYSA-N	185.270	3.330	30	50	AGEA	in-vitro
C#Cc1ccc(CCCC)cc1	2555807	ZVWWYEHVIRMJIE-UHFFFAOYSA-N	158.244	3.011	30	50	AGEA	in-vitro
CC1(C)CCC[C@]2(C)CCC(=O)C=C12	4829832	VWCYLGBRAAUCLT-CYBMUJFWSA-N	192.302	3.492	30	50	AGEA	
CC(=O)CC(C)=Nc1ccc(C)cc1	254592359	GNNABOZHZDZBOI-UHFFFAOYSA-N	189.258	3.067	30	50	AGEA	
C=C(c1ccccc1)C1CCC1	71787046	SZLQQXGZBKFXBV-UHFFFAOYSA-N	158.244	3.500	30	50	AGEA	
N#Cc1cccc(-c2ccsc2)c1	4299210	MKZPBPRNMKZQIT-UHFFFAOYSA-N	185.251	3.287	30	50	AGEA	
C=CCSc1ccc(Cl)cn1	95099994	YIEVLUZVLNRUHH-UHFFFAOYSA-N	185.679	3.013	30	50	AGEA	
O=C1C(F)=CCCCc2ccccc21	1535644680	MMXHCMVWFULIAY-UHFFFAOYSA-N	190.217	3.059	30	50	AGEA	
CC(C)(C#N)C1CCCCC1	3075424	WSFMYWWIDQSYLI-UHFFFAOYSA-N	151.253	3.116	30	50	AGEA	in-vitro
C#CCSc1ccc(C)cc1C	41634744	KGJHOMMIRGSZFZ-UHFFFAOYSA-N	176.284	3.029	30	50	AGEA	
N#CCc1c(Cl)cccc1Cl	388165	AOEJUUCUKRUCEF-UHFFFAOYSA-N	186.041	3.059	30	50	AGEA	in-vitro
CCCCCC1=CC(=O)C[C@H]1C	39651243	KZWPLDOACZTSOJ-SECBINFHSA-N	166.264	3.102	30	50	AGEA