smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C#Cc1ccc(NC(=O)CC)cc1	39139473	QVRAKSUPNNPRCI-UHFFFAOYSA-N	173.215	2.016	30	30	AEEC	
C1CCCC2(CCC1)CO2	39326027	BGJYHEFBQRQPTM-UHFFFAOYSA-N	140.226	2.500	30	30	AEEC	
C=CC[C@H](CO)c1ccccc1	32145210	YZQOZSHPDOZAGU-LLVKDONJSA-N	162.232	2.339	30	30	AEEC	
N#C[C@H]1CCc2ccccc2C1	37460401	COWCJTPCHIGSPT-VIFPVBQESA-N	157.216	2.315	30	30	AEEC	
N#CC1(C(F)(F)F)CCC1	148917052	XIQRJTUSJYSVER-UHFFFAOYSA-N	149.115	2.243	30	30	AEEC	
CC(C)(C)c1cc(C#N)c(C#N)cn1	39292307	PIURXIMVSBVZDX-UHFFFAOYSA-N	185.230	2.122	30	30	AEEC	
CCCCCCC[C@H](O)CCCO	100295822	OQDSNPMZDSAHIZ-NSHDSACASA-N	188.311	2.480	30	30	AEEC	
SCc1ccsc1	113864359	DFLKSYRDWXWBBL-UHFFFAOYSA-N	130.237	2.178	30	30	AEEC	
N#CC[C@@H]1CCC(O)=C1Cl	100294235	SRUNTOCZKBKCRZ-YFKPBYRVSA-N	157.600	2.318	30	30	AEEC	
C[C@@H]1CC[C@@H]2O[C@]2(Cl)C1	39132203	ZXMBUACUATURRT-DSYKOEDSSA-N	146.617	2.140	30	30	AEEC	
CCCC(C)(C)CC=O	32228413	IHEORNQYISDNQZ-UHFFFAOYSA-N	128.215	2.402	30	30	AEEC	
O=C1C=CO[C@@H](c2ccccc2)C1	21999073	QMGYTHOMODNQTR-LLVKDONJSA-N	174.199	2.231	30	30	AEEC	
C=C[C@]1(O)C[C@H]2C[C@H]1[C@H]1CCC[C@H]12	250519182	KDPQOUYYMLJCMF-DGORSVRFSA-N	178.275	2.360	30	30	AEEC	
Cc1nn(C(C)(C)C)c(C)c1C#N	140117	CUVTYNNJLCVMIF-UHFFFAOYSA-N	177.251	2.127	30	30	AEEC	
N#Cc1cc2cccnc2nc1Cl	38301797	ZYJZXWCCYCCBIB-UHFFFAOYSA-N	189.605	2.155	30	30	AEEC	in-vitro
C#C[C@H](C)CSCC	231191753	XHRZPFAQVGVXET-ZETCQYMHSA-N	128.240	2.009	30	30	AEEC	
CC(=O)C1=C(O)C=C(C)CC1	4533407	RUXOPVSTQYPXLU-UHFFFAOYSA-N	152.193	2.128	30	30	AEEC	
Cc1cc(CCC#N)ccc1O	34741227	HJZKXUMPVHDEBH-UHFFFAOYSA-N	161.204	2.157	30	30	AEEC	in-vitro
C=C[C@@H](/C=C(\C)C(=O)O)C(=C)C	14583975	IVZCQNFSZAFCLM-ORZBULNSSA-N	166.220	2.396	30	30	AEEC	
C#C[C@@H]1CCC[C@@H](C#C)C1	95922057	ZFNYENHXOKGAOJ-NXEZZACHSA-N	132.206	2.059	30	30	AEEC	
C1CC[C@]23O[C@@H]2CCC[C@@H]3C1	2265351792	SDCLTPWHBOQRCV-IVZWLZJFSA-N	152.237	2.498	30	30	AEEC	
COc1cccc(N=[N+]=[N-])n1	87667275	OSGLTBCTHMSHIC-UHFFFAOYSA-N	150.141	2.032	30	30	AEEC	
[N-]=[N+]=Nc1ccc(O)cc1[N+](=O)[O-]	299805506	QZSRALKCZPBKBB-UHFFFAOYSA-N	180.123	2.242	30	30	AEEC	in-vitro
C=C[C@H]1O[C@@]1(C)C(C)(C)C	39131784	CPZJCHLZGZBXBV-VXNVDRBHSA-N	140.226	2.376	30	30	AEEC	
SCCOCCOc1ccccc1	87078532	QFIBRXURBRPXDR-UHFFFAOYSA-N	198.287	2.012	30	30	AEEC	
C=CC(=O)CCC(C)C	60304741	MDIMAZURMJNUMX-UHFFFAOYSA-N	126.199	2.178	30	30	AEEC	
SCCNc1ccccc1	17325846	GSZFZXVMYGIDGE-UHFFFAOYSA-N	153.250	2.028	30	30	AEEC	
C=C[C@@H]1CC[C@@H]1C=C	83253278	UHHCYAAVGADGGP-OCAPTIKFSA-N	108.184	2.385	30	30	AEEC	
C[C@H](C#N)COCc1ccccc1	34080274	ZBSGERAQHPRQOJ-SNVBAGLBSA-N	175.231	2.363	30	30	AEEC	
C[C@H]1C[C@@H](OCC=O)CC(C)(C)C1	38636944	ZLVIQMAJLGHJFG-VHSXEESVSA-N	184.279	2.417	30	30	AEEC	
C=C(C)CN(C)C(=O)c1ccccc1	39126150	RWNWIVMZGIIZSN-UHFFFAOYSA-N	189.258	2.335	30	30	AEEC	
CCc1ccc(C=NO)cc1	252369923	DCBIVYBFOCPTQI-UHFFFAOYSA-N	149.193	2.057	30	30	AEEC	
Cc1cc2[nH]cc(C#N)c2cc1F	66054844	VZVMZIFHBNMUGA-UHFFFAOYSA-N	174.178	2.487	30	30	AEEC	
C=C(CCC)C1(C)OCCO1	196083605	ZMOZDQRFTZWGMG-UHFFFAOYSA-N	156.225	2.106	30	30	AEEC	
N#CCCCn1cnc2ccccc21	19519821	DDORQOJXTXYJDR-UHFFFAOYSA-N	185.230	2.340	30	30	AEEC	
O=C[C@@H]1CCc2cc(F)ccc21	39089038	VWJXECQACJGFMY-QMMMGPOBSA-N	164.179	2.054	30	30	AEEC	
N#Cc1ccc(-c2cnccn2)cc1	81143229	FRPTVBMFZHOJAC-UHFFFAOYSA-N	181.198	2.015	30	30	AEEC	
C#CCC/C=C\CC	111874371	AQVJJJCTUUAYPG-VURMDHGXSA-N	108.184	2.366	30	30	AEEC	
C[C@]1(C#N)CCOc2ccccc21	83791932	JOHSDEGZPWKCIO-LLVKDONJSA-N	173.215	2.250	30	30	AEEC	
CC(=NO)c1ccc(CC#N)s1	382170848	WEQQRZYTFKWTAE-UHFFFAOYSA-N	180.232	2.012	30	30	AEEC	
N#Cc1ccccc1OC1CCC1	50520427	KMRNPPBITIARSB-UHFFFAOYSA-N	173.215	2.490	30	30	AEEC	
CCC(Br)(C=O)CC	36420071	VYAFHXKBEDDKRD-UHFFFAOYSA-N	179.057	2.139	30	30	AEEC	
CCC1=CCCCC1=O	32302681	AHAATKOSNXIXCX-UHFFFAOYSA-N	124.183	2.076	30	30	AEEC	
CC1(C)CCc2sc(N)c(C#N)c21	86855811	OPPGIKFHZAJGLW-UHFFFAOYSA-N	192.287	2.426	30	30	AEEC	
CC1=CC[C@H](C)[C@@H](C=O)C1	4537985	YLGCZMOAYIGIPX-DTWKUNHWSA-N	138.210	2.178	30	30	AEEC	
Cc1ccc2c(c1)C(=NO)CC2	307909518	XJCLZLHMLPUOAD-UHFFFAOYSA-N	161.204	2.120	30	30	AEEC	
CC(=O)c1c[nH]c2ccc(C#N)cc12	2018027	OZQLJNFXIPOLHE-UHFFFAOYSA-N	184.198	2.242	30	30	AEEC	
CC/C=C\CCC(=O)CCC=O	34621916	PYCXUYULQFTHOD-ARJAWSKDSA-N	168.236	2.281	30	30	AEEC	
O=C1C=C(c2ccccc2)C1	6096028	IVOQFIKQFGCRBQ-UHFFFAOYSA-N	144.173	2.043	30	30	AEEC	
CC(C)[C@H](O)C#CC(C)(C)C	21990848	UMRSEOYVIWGJMA-SECBINFHSA-N	154.253	2.053	30	30	AEEC	
C#CC1(OC(=O)OC)CCCCC1	34091411	DUKYMIANLXOGEL-UHFFFAOYSA-N	182.219	2.106	30	30	AEEC	
C#CCCC(=O)C(C)(C)C	36683737	ZLZIKZDHXTXQJU-UHFFFAOYSA-N	138.210	2.015	30	30	AEEC	
CCCC[C@@H](CC)COCC=O	5821820	IIBNIMNYBVUIAL-SNVBAGLBSA-N	172.268	2.418	30	30	AEEC	
C=C[C@@H]1O[C@]1(C)C(C)(C)C	39131781	CPZJCHLZGZBXBV-CBAPKCEASA-N	140.226	2.376	30	30	AEEC	
C=CC[C@@H](CCCC)ONC(C)=O	39125994	HCLUFKKIPBLWPW-JTQLQIEISA-N	185.267	2.189	30	30	AEEC	
O=CCc1cccc2c1CCCC2	5843750	CIHPERNEECLJMM-UHFFFAOYSA-N	174.243	2.307	30	30	AEEC	
CCOC(=O)[C@]1(C#N)CCCC[C@H]1C	104841025	HLNCCQIHRLGNBV-KOLCDFICSA-N	195.262	2.270	30	30	AEEC	
C=CCC1(CO)CCCC1	114472854	SLCNLXKZDNLSRV-UHFFFAOYSA-N	140.226	2.115	30	30	AEEC	in-vitro
CC[C@H](C)[C@](C#N)(CC)C(=O)OC	33606128	ACADKHGAMCGGHY-WCBMZHEXSA-N	183.251	2.125	30	30	AEEC	
C[C@H](CC#N)C(=O)c1ccccc1	129220	HXCPGRBCISMIQZ-SECBINFHSA-N	173.215	2.419	30	30	AEEC	
C=C[C@@]1(C)C[C@]1(F)Cl	137128706	KZJGLYCRUCDVST-NTSWFWBYSA-N	134.581	2.487	30	30	AEEC	
C=C[C@@H]1O[C@@]1(C)C(C)(C)C	39131780	CPZJCHLZGZBXBV-IONNQARKSA-N	140.226	2.376	30	30	AEEC	
C=CC[C@@H](CN)c1ccccc1	34129867	JGJGGQQQBJYWGS-NSHDSACASA-N	161.248	2.305	30	30	AEEC	
N#Cc1cc(F)cc(OC(F)F)c1	238525626	ZIVHFFLWAXQQNR-UHFFFAOYSA-N	187.120	2.299	30	30	AEEC	
C=CCOCCOCCCC	5514136	RVZOYGPNLXRIEQ-UHFFFAOYSA-N	158.241	2.006	30	30	AEEC	
C=Cc1ccc([C@@H]2CO2)cc1	5158049	DENMIBABNWPFEG-JTQLQIEISA-N	146.189	2.401	30	30	AEEC	
CCC/C=C/C(=O)CC	5460778	JPTOCTSNXXKSSN-VOTSOKGWSA-N	126.199	2.322	30	30	AEEC	endogenous,in-man
CCC[C@H](C)[C@H]1O[C@H]1C	34361413	CAGHUMFSQKAFSH-BIIVOSGPSA-N	128.215	2.210	30	30	AEEC	
C=CC(F)(F)[C@@](O)(F)C(F)(F)F	71609667	BHCZKMGRPJFOIL-BYPYZUCNSA-N	194.074	2.028	30	30	AEEC	
CCN(CC)[Si](C)(C)[C@H](C)C#N	195752187	BWZNUKUXXWKJRI-SECBINFHSA-N	184.359	2.447	30	30	AEEC	
C[Si](C)(C)C#CBr	195755343	YRBAQEQNCDDFKM-UHFFFAOYSA-N	177.117	2.220	30	30	AEEC	
CC[C@H](C)[C@@H](C=O)CC	33506652	FBQWJRWQCDONFI-JGVFFNPUSA-N	128.215	2.258	30	30	AEEC	
C=C[C@@H](N)Cc1ccc(F)cc1F	83947387	CJVUWCRQADTWJA-SECBINFHSA-N	183.201	2.021	30	30	AEEC	
C#Cc1cccc2cc[nH]c12	95629873	ISZUMLLSBKWXNH-UHFFFAOYSA-N	141.173	2.149	30	30	AEEC	
CC1(C)[C@@H]2CC[C@]3(C)O[C@H]3[C@H]21	256498647	GGOZBGQCWVKOSB-VEVYYDQMSA-N	152.237	2.210	30	30	AEEC	
N#CCC(=O)c1c(F)cc(F)cc1F	75903695	MELFTXBEFBNONR-UHFFFAOYSA-N	199.131	2.200	30	30	AEEC	
C=CCC[C@@H](C)C#N	75517859	WSLQODBTEPJISE-SSDOTTSWSA-N	109.172	2.112	30	30	AEEC	
CC/C=N/Nc1ccc([N+](=O)[O-])cc1	4336064	QZGGFOPHAVJRME-JXMROGBWSA-N	193.206	2.403	30	30	AEEC	
CC1(C)CCC[C@@H](CC#N)O1	307340773	YPHSMBIUUFRMBU-QMMMGPOBSA-N	153.225	2.248	30	30	AEEC	
O=C1C=CC2(CCCCC2)C1	34143961	LFNCHXFQVBSCOG-UHFFFAOYSA-N	150.221	2.466	30	30	AEEC	
C#Cc1ccc2c(c1)CC[C@@H](OC)C2	104516179	BENLSCRTPYNECZ-CYBMUJFWSA-N	186.254	2.172	30	30	AEEC	
CC(C)[C@@H]1C=CC(=NO)CC1	382643344	ZEZLEDVCUGBUFB-MRVPVSSYSA-N	153.225	2.439	30	30	AEEC	
C[C@H](C=O)[C@H](C)CCCC(C)(C)O	6036322	VPDIJXJVEYAHAP-NXEZZACHSA-N	186.295	2.399	30	30	AEEC	
C#CCC(C)(C)C	66377669	KHBYKPSFBHWBJQ-UHFFFAOYSA-N	96.173	2.056	30	30	AEEC	
C#CC1CCC(C(C)=O)CC1	39049811	LJMJVQQGVPHFMO-UHFFFAOYSA-N	150.221	2.015	30	30	AEEC	
CC(C)(C=O)CC(F)(F)F	307549362	PRHRHMDZYSIYPL-UHFFFAOYSA-N	154.131	2.164	30	30	AEEC	
C=CCCCC(C)(C)CN	32302573	ZYOKJMUGKKLDBC-UHFFFAOYSA-N	141.258	2.328	30	30	AEEC	
C[C@@H](C=O)CC(C)(C)C	34077694	PJLOOIXLBYOPHW-SSDOTTSWSA-N	128.215	2.258	30	30	AEEC	in-vitro
CC[C@]1(C#N)Cc2ccccc2O1	34527592	URYZSPIYMNYXSS-LLVKDONJSA-N	173.215	2.294	30	30	AEEC	
C[C@@H](CCCC(C)(C)O)[C@@H](C)C=O	6020532	VPDIJXJVEYAHAP-UWVGGRQHSA-N	186.295	2.399	30	30	AEEC	
C#C[C@H](NC(=O)OC(C)(C)C)C(C)C	39091196	XEDKAILLTLQJMB-VIFPVBQESA-N	197.278	2.169	30	30	AEEC	
C#C[C@H]1CCC[C@@H](C)C1	98209884	USAYQYPDQGAETO-BDAKNGLRSA-N	122.211	2.446	30	30	AEEC	
N#CC1(c2cc(F)ncc2Cl)CC1	2265364202	ZDFIBXZTPUPZBA-UHFFFAOYSA-N	196.612	2.429	30	30	AEEC	
N#CC1(c2ccnc(Cl)c2)CC1	95094277	CKIKZFZWPQOJFI-UHFFFAOYSA-N	178.622	2.290	30	30	AEEC	
CCC(C)(C)CC=O	15780374	HPKCSWORDUPIJS-UHFFFAOYSA-N	114.188	2.012	30	30	AEEC	
CCC(=O)/C(C)=C/Br	38212634	YTCRFGTWHFJPLF-SNAWJCMRSA-N	177.041	2.264	30	30	AEEC	
O=C1CCC(O)=C1c1ccccc1	100040579	YSNOZOOLCMJCQW-UHFFFAOYSA-N	174.199	2.319	30	30	AEEC	in-vitro
CC(C)=C1[C@H]2C=C[C@H]1C(O)=CC2=O	100273906	CNHVSOTUBADWEW-YUMQZZPRSA-N	176.215	2.150	30	30	AEEC	
C[C@@H]1CC[C@@H]2O[C@@]2(Cl)C1	238445517	ZXMBUACUATURRT-VQVTYTSYSA-N	146.617	2.140	30	30	AEEC	
C#Cc1ccc(C2(N)CCCC2)cc1	238563425	DOJRXBBSGINTCG-UHFFFAOYSA-N	185.270	2.396	30	30	AEEC	
CCOC(=O)[C@]1(C#N)CCCC[C@@H]1C	104841016	HLNCCQIHRLGNBV-ONGXEEELSA-N	195.262	2.270	30	30	AEEC	
CC#C[C@H]1CCCCS1	39049548	XKAKROCILIMZLO-QMMMGPOBSA-N	140.251	2.295	30	30	AEEC	
C[C@H](S)c1ccoc1	87290674	XGDSJUCXJOPYNF-YFKPBYRVSA-N	128.196	2.270	30	30	AEEC	
CC(C)[C@@H](S)C(=O)OC(C)(C)C	118130506	NCFZZMIOZXLPNE-SSDOTTSWSA-N	190.308	2.283	30	30	AEEC	
ON=C1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	263613694	ZOQDYKIXVHGLTC-XAVMHZPKSA-N	165.236	2.273	30	30	AEEC	
N#Cc1oc2ccccc2c1O	100482013	TWHYVQXLGAEBMI-UHFFFAOYSA-N	159.144	2.010	30	30	AEEC	in-vitro
CC1=CC[C@H](C)[C@H](C=O)C1	4537988	YLGCZMOAYIGIPX-IUCAKERBSA-N	138.210	2.178	30	30	AEEC	
Cc1ccc(CC#N)c(Cl)n1	44370015	QRYFRROYXPUUEZ-UHFFFAOYSA-N	166.611	2.110	30	30	AEEC	in-vitro
N#CCc1cccc(O)c1Cl	238723973	OXMOGBMFJAATLH-UHFFFAOYSA-N	167.595	2.112	30	30	AEEC	
N#CCc1ccc(Cl)c(O)c1	104470583	AUSPPXLBZOTTKB-UHFFFAOYSA-N	167.595	2.112	30	30	AEEC	
C[C@@H]1CC[C@H]2O[C@]2(Cl)C1	137966947	ZXMBUACUATURRT-FSDSQADBSA-N	146.617	2.140	30	30	AEEC	
N#Cc1cccc(-c2cccc(N)n2)c1	38068998	GFJURGLBGRRHEM-UHFFFAOYSA-N	195.225	2.202	30	30	AEEC	
N#C[C@@H]1C[C@H]1c1ccccc1F	39088905	KZHGWSPNCHGZSX-IONNQARKSA-N	161.179	2.453	30	30	AEEC	
C#CC(C)(C)CNC(=O)OC(C)(C)C	95774744	PESPDNXKRKEILP-UHFFFAOYSA-N	197.278	2.171	30	30	AEEC	
C#Cc1cc(C)cc(F)c1	66319036	UOUSZBMREDOLON-UHFFFAOYSA-N	134.153	2.115	30	30	AEEC	
CC1=C2SC(=O)C(C)=C2SC1=O	2529758	WDZXABIVECLHID-UHFFFAOYSA-N	198.268	2.081	30	30	AEEC	
N#C[C@@H]1CCc2ccccc2C1	37460402	COWCJTPCHIGSPT-SECBINFHSA-N	157.216	2.315	30	30	AEEC	
C=C1CC[C@@H](O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]12	39111372	QPPHCVAMNVKNPR-IYKVGLELSA-N	176.259	2.136	30	30	AEEC	
C=C1CN2CCC[C@H]2C1(C)C	39080209	VVDXRQDRKGMJAP-VIFPVBQESA-N	151.253	2.047	30	30	AEEC	
C=C[C@H](OC(N)=O)c1ccccc1	33867630	HHDPLRHWNKFNAJ-VIFPVBQESA-N	177.203	2.009	30	30	AEEC	
CC#Cc1ccc(Br)nc1	238052101	JRXLWCYBMLBJNJ-UHFFFAOYSA-N	196.047	2.216	30	30	AEEC	
C=C[C@@]1(C)CC[C@@H]1C(C)=O	39068849	NOIXTXNVVHQUTG-BDAKNGLRSA-N	138.210	2.178	30	30	AEEC	
C#Cc1cc2ccccc2n1C	39095522	KKFMTTIGOXDYOP-UHFFFAOYSA-N	155.200	2.160	30	30	AEEC	
C=CCc1c(C)ccc([N+](=O)[O-])c1O	34092111	KYYGFZNFUJIJPP-UHFFFAOYSA-N	193.202	2.337	30	30	AEEC	
O=C1CCC=C1c1ccccc1	34540146	VHRGUJICHLPTDW-UHFFFAOYSA-N	158.200	2.433	30	30	AEEC	
N#Cc1cnc2nc(Cl)sc2c1	89229324	RSUWGNPQLDZYJO-UHFFFAOYSA-N	195.634	2.216	30	30	AEEC	
CCO[C@H](C#N)C1CCCC1	85090609	WLPLADNRFGTSFL-SECBINFHSA-N	153.225	2.105	30	30	AEEC	in-vitro
C=C[C@@H]1CC[C@H](C=C)[C@@H]2O[C@H]12	263589635	ODANTROTTAJRDT-YNFQOJQRSA-N	150.221	2.152	30	30	AEEC	
C#CCCCCCF	2040766	RIUFVBVJZNDZOJ-UHFFFAOYSA-N	114.163	2.150	30	30	AEEC	
CC(=O)C1=C[C@H]2CCCC[C@@H]12	39069708	DHMBFRHGXHLTGE-RKDXNWHRSA-N	150.221	2.322	30	30	AEEC	
CC[C@H]1CCC(O)=C1C(C)=O	100206814	BVJKMFYPTKOOIZ-ZETCQYMHSA-N	154.209	2.208	30	30	AEEC	
C=C(C)CNCc1cnn(C(C)C)c1	220939039	QZHGNVOYDARNSA-UHFFFAOYSA-N	193.294	2.130	30	30	AEEC	
COC1=CC(=O)C=CC12CCCC2	39119300	ZFUJSWHOKWAQKP-UHFFFAOYSA-N	178.231	2.216	30	30	AEEC	
C=C1CCO[C@@H](CCC)O1	38645383	FAGLUDRGGWLUKA-MRVPVSSYSA-N	142.198	2.063	30	30	AEEC	
O=C[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12	257136621	GYCQGFPKRVWXQT-AJBSGBCOSA-N	164.248	2.258	30	30	AEEC	
Cc1occ(C(F)(F)F)c1C#N	616583004	SWUZLYTXJFPURQ-UHFFFAOYSA-N	175.109	2.479	30	30	AEEC	
N#C[C@@H](N)c1ccc2ccccc2c1	22176028	ZUHUNJFWSTWMJL-GFCCVEGCSA-N	182.226	2.363	30	30	AEEC	in-vitro
C=CCC[C@@H]1[C@@H](C(=O)O)C1(C)C	32182791	UHIUCFVKSZCCNJ-SFYZADRCSA-N	168.236	2.309	30	30	AEEC	
C=C[C@H]1C[C@]1(C)Cl	141219843	LDHWLKBGHJYYIH-WDSKDSINSA-N	116.591	2.190	30	30	AEEC	
C/C=C/C=N/C(C)(C)C	17313492	ORPGAOYOWYKKCL-SBIWHPGTSA-N	125.215	2.432	30	30	AEEC	
N#C[C@@H](C(=O)O)c1ccc(Cl)cc1	44199030	WUHFBEIXIQXWOT-MRVPVSSYSA-N	195.605	2.032	30	30	AEEC	
C=C(C)[C@H]1C[C@H](O)[C@H](C)[C@@H](C#N)C1	958720216	DREXTPPMLIZNAU-DBIOUOCHSA-N	179.263	2.109	30	30	AEEC	
CCC(=O)/C=C(\C)CC	96327924	XJEHTASYOBAEDB-VOTSOKGWSA-N	126.199	2.322	30	30	AEEC	
N#CC/C=C1\C[C@H]2C=C[C@H]1C2	200252408	KXWRGBCIWPQWPQ-AKSJGMHESA-N	145.205	2.422	30	30	AEEC	
C#C[C@@](C)(O)CC[C@@H](C)CC	5924735	RCNQUZFTDSPUSO-VHSXEESVSA-N	154.253	2.197	30	30	AEEC	
C[C@@H](C#N)COCc1ccccc1	34080275	ZBSGERAQHPRQOJ-JTQLQIEISA-N	175.231	2.363	30	30	AEEC	
C=C(C)c1ccc(CO)cc1	98095699	ZQZJRTREIRRSHH-UHFFFAOYSA-N	148.205	2.212	30	30	AEEC	in-vitro
C#Cc1cc(C)c(Br)cn1	2265385387	QVDUJJWPASZWAH-UHFFFAOYSA-N	196.047	2.134	30	30	AEEC	
N#CC[C@@]1(C#N)CCc2ccccc21	103508	QDXWDVPSKWHIDI-GFCCVEGCSA-N	182.226	2.308	30	30	AEEC	
CC(=O)C1=C[C@@H]2CCC[C@]12C	39069715	JGEIZSXZFRZJBC-WPRPVWTQSA-N	150.221	2.322	30	30	AEEC	
C=CC[C@@]1(C)C[C@H](C)N(C(C)=O)C1	39126351	FSLIQPQXKXCWES-ONGXEEELSA-N	181.279	2.210	30	30	AEEC	
O=C1CCCCC=C1Br	196735682	KNMSHANDXYYGQT-UHFFFAOYSA-N	189.052	2.408	30	30	AEEC	
COc1ccc(C=NO)cc1Cl	252468181	HVLSMUKUKRFWAQ-UHFFFAOYSA-N	185.610	2.157	30	30	AEEC	
C=C[C@H](CCCC)OC(C)=O	33506305	SIOVHXRHPCJGFJ-SECBINFHSA-N	156.225	2.294	30	30	AEEC	
C[C@H]1C(=O)CC[C@@H]1C#C[Si](C)(C)C	196020585	RGFPNTJBKVBOIE-NXEZZACHSA-N	194.350	2.482	30	30	AEEC	
C=CC(=O)Cc1ccccc1F	2579476	UYPJAYLULPGRFE-UHFFFAOYSA-N	164.179	2.123	30	30	AEEC	
CC(C)(C=O)CC1CC1	306247438	FLSQEJRHEADYHP-UHFFFAOYSA-N	126.199	2.012	30	30	AEEC	
O/N=C1/CC[C@H]1OCc1ccccc1	307116214	FGYKIRPKEHNLCC-JPQYHBGPSA-N	191.230	2.196	30	30	AEEC	
COc1ccc(N=[N+]=[N-])nc1	234871428	VCXDBJDBQGUZJA-UHFFFAOYSA-N	150.141	2.032	30	30	AEEC	
C=CC[C@]1(C)C[C@@H](C)N(C(C)=O)C1	39126348	FSLIQPQXKXCWES-MWLCHTKSSA-N	181.279	2.210	30	30	AEEC	
C#C[C@@](C)(O)CC[C@H](C)CC	5922140	RCNQUZFTDSPUSO-NXEZZACHSA-N	154.253	2.197	30	30	AEEC	
C=C[C@@H]1C[C@](C)(F)OC(C)=N1	39088728	NUSJYRYGNXAFCA-HTQZYQBOSA-N	157.188	2.065	30	30	AEEC	
C=C(CC(C)C)C(=O)OCC	113263942	COGBRDLVXMNJRI-UHFFFAOYSA-N	156.225	2.152	30	30	AEEC	
FCCCCCS	33645650	VHJHBEKHDCRCIN-UHFFFAOYSA-N	122.208	2.056	30	30	AEEC	
N#CC[C@@H](O)c1ccccc1Cl	41201849	WGEQAWBTLBNXNK-SECBINFHSA-N	181.622	2.287	30	30	AEEC	
C#Cc1cc(Cl)nc(Cl)c1	95761569	DNKLKPDPJZUEFT-UHFFFAOYSA-N	172.014	2.370	30	30	AEEC	
C[C@H]1C[C@@H]1c1ccc(C=NO)o1	252391096	VZUDSGVZOPMZEU-XPUUQOCRSA-N	165.192	2.211	30	30	AEEC	
O=CCCc1cc(F)cc(F)c1	35067865	NJAUQMVRMVVAMV-UHFFFAOYSA-N	170.158	2.096	30	30	AEEC	
C=CC1OCc2ccccc2CO1	36420023	PQAODJNNLDUKSA-UHFFFAOYSA-N	176.215	2.246	30	30	AEEC	
N#Cc1ccc([C@H]2CCC(=O)C2)cc1	90567167	DAJJPEJONXVOKT-NSHDSACASA-N	185.226	2.395	30	30	AEEC	
C[C@@]12CCCC[C@H]1C2(C#N)C#N	138917269	TYJLWZPRKJYGNN-RKDXNWHRSA-N	160.220	2.230	30	30	AEEC	
[N-]=[N+]=Nc1ccc(F)nc1	201578593	CVPIVFOOGSLADT-UHFFFAOYSA-N	138.105	2.163	30	30	AEEC	
CCCC#Cc1ccnc(F)c1	39088988	DCLRQVZHKMPYNG-UHFFFAOYSA-N	163.195	2.372	30	30	AEEC	
CC/C=C\CCCC=O	75522172	ZUSUVEKHEZURSD-ARJAWSKDSA-N	126.199	2.322	30	30	AEEC	
C1CCC2(C1)CCC[C@H]1O[C@H]12	39111557	ITWRCBWVHHVKEU-RKDXNWHRSA-N	152.237	2.498	30	30	AEEC	
Cc1cc(C)c(N)c(C#N)c1C	90562567	KKLSZUZZQAVVQH-UHFFFAOYSA-N	160.220	2.066	30	30	AEEC	
CO[C@]1(C#N)CCC[C@H](C)C1	39089203	MSADHHWUMBFYSI-DTWKUNHWSA-N	153.225	2.105	30	30	AEEC	
CCCCC[C@@H]1O[C@H]1C	5821043	SNAUWGUVQBOHMZ-YUMQZZPRSA-N	128.215	2.354	30	30	AEEC	
C[C@H](C#N)c1ccc2c(c1)OCCO2	19728871	NITKDHSNCCWFKR-MRVPVSSYSA-N	189.214	2.085	30	30	AEEC	
CSCC1(CC#N)CC1	83862463	AVZYZPXGSPRXTL-UHFFFAOYSA-N	141.239	2.043	30	30	AEEC	
CCC/N=C(/C)N(CC)CC	32149813	AGZSVOCXEYHQGE-KTKRTIGZSA-N	156.273	2.157	30	30	AEEC	
C=C[C@H](C)c1cccc(N)c1O	39136038	CTSRQUSAWAEENL-ZETCQYMHSA-N	163.220	2.264	30	30	AEEC	
C=C[C@H](C)CNC(=O)c1ccccc1	39126471	DIMJCDBZEOOQPR-JTQLQIEISA-N	189.258	2.239	30	30	AEEC	
CC(=O)C1=C[C@@H]2CCCC[C@@H]12	39069709	DHMBFRHGXHLTGE-DTWKUNHWSA-N	150.221	2.322	30	30	AEEC	
C#Cc1c(C)cccc1F	116234075	QHPBWIQOUXNIRE-UHFFFAOYSA-N	134.153	2.115	30	30	AEEC	
C[C@@H]1CCc2nc(C#N)ccc2C1	214895637	RIPKZSCHFQWKQI-MRVPVSSYSA-N	172.231	2.078	30	30	AEEC	
CC(=NO)c1cccc(F)c1	252369931	FVJZWDSOLXGOIY-UHFFFAOYSA-N	153.156	2.024	30	30	AEEC	
ON=Cc1ccc(OC(F)F)cc1	252369982	LLQDRZBXFFRAKJ-UHFFFAOYSA-N	187.145	2.096	30	30	AEEC	
C[C@H]1O[C@H]1c1ccccc1	4529239	YVCOJTATJWDGEU-VXNVDRBHSA-N	134.178	2.146	30	30	AEEC	
CCCCCCCO[N+](=O)[O-]	100108432	JYMDZTRYDIQILZ-UHFFFAOYSA-N	161.201	2.165	30	30	AEEC	
C=C(C)[C@@H]1CC(=O)[C@@H](C)[C@H](C#N)C1	6268456	VRUMBVSOGMYXKH-GUBZILKMSA-N	177.247	2.317	30	30	AEEC	
C[Si](C)(C)c1ccccc1C#N	196484772	FSTZAERATRQAGK-UHFFFAOYSA-N	175.307	2.103	30	30	AEEC	
ON=C1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	263613693	ZOQDYKIXVHGLTC-HXFLIBJXSA-N	165.236	2.273	30	30	AEEC	
Cc1ccc([C@H](C)C#N)o1	37245435	PBBKZTVYEUAFJX-ZCFIWIBFSA-N	135.166	2.215	30	30	AEEC	
C#Cc1occc1Br	68980830	DWADAMWJTOSWHO-UHFFFAOYSA-N	170.993	2.023	30	30	AEEC	
CC(C)C#C[C@@H]1CCCC1=O	39049875	ZMEFLOKAORPBNX-VIFPVBQESA-N	150.221	2.015	30	30	AEEC	
[N-]=[N+]=Nc1ccc(F)cn1	87667357	XXFMRGLFIBZCNN-UHFFFAOYSA-N	138.105	2.163	30	30	AEEC	
O/N=C1\CCSc2ccc(F)cc21	100380505	KFYMDOOXSJOTNI-DHZHZOJOSA-N	197.234	2.500	30	30	AEEC	
C=CCNc1ccc(Cl)nc1	238599821	LQZNCTKLZZCVQA-UHFFFAOYSA-N	168.627	2.333	30	30	AEEC	
N#Cc1cccc(C2=CC(=O)CC2)c1	21988577	XNUKZVIMHSJWHT-UHFFFAOYSA-N	183.210	2.305	30	30	AEEC	
N#C[C@H](C(=O)O)c1ccc(Cl)cc1	44199032	WUHFBEIXIQXWOT-QMMMGPOBSA-N	195.605	2.032	30	30	AEEC	
Cc1ccc(N=[N+]=[N-])nc1	87667323	XKSOSVFOLTWQOM-UHFFFAOYSA-N	134.142	2.332	30	30	AEEC	
O=C1C=CCC12CCCCC2	39245103	AKLGGVUBCFFSLF-UHFFFAOYSA-N	150.221	2.466	30	30	AEEC	
C=C(CC)CN=[N+]=[N-]	85059915	YLLNZWKMSMQIKF-UHFFFAOYSA-N	111.148	2.263	30	30	AEEC	in-vitro
C#CCCCSCC	38433641	KPIKWDRHHHHJIF-UHFFFAOYSA-N	128.240	2.153	30	30	AEEC	
N#Cc1cc(OC2CCCC2)ccn1	61815252	JMFBULRDVMNIIA-UHFFFAOYSA-N	188.230	2.275	30	30	AEEC	
Cc1cccc(N=[N+]=[N-])n1	71610166	DVGPDGSWGOYQAF-UHFFFAOYSA-N	134.142	2.332	30	30	AEEC	
C=C(C)P(C)(C)=O	224471796	ASISMJQUGVHJDE-UHFFFAOYSA-N	118.116	2.143	30	30	AEEC	
C=C(C)[C@H]1CC[C@@](C)(O)[C@H]1C	5752315	ZRVPDCMGGOSDKG-IVZWLZJFSA-N	154.253	2.360	30	30	AEEC	
CC/C=C1\CCCC1=O	38613802	RBBXMNMQOGQFMV-QPJJXVBHSA-N	124.183	2.076	30	30	AEEC	
N#Cc1cc(N)ccc1C1CC1	144934363	XOIMOZPMJXGJSN-UHFFFAOYSA-N	158.204	2.018	30	30	AEEC	
CC1(C)CC(CS)C1	723550710	OCGPWNMUIIAYTD-UHFFFAOYSA-N	130.256	2.352	30	30	AEEC	
N#Cc1cc2ccccc2nc1S	39233650	CXIOYVWULPNAOH-UHFFFAOYSA-N	186.239	2.395	30	30	AEEC	
CC[C@@H](C)[C@@](C#N)(CC)C(=O)OC	33606129	ACADKHGAMCGGHY-SCZZXKLOSA-N	183.251	2.125	30	30	AEEC	
C#Cc1ccc(F)cc1Cl	58626277	CLQZYRBIKLGCQL-UHFFFAOYSA-N	154.571	2.460	30	30	AEEC	
N#CC1(c2ccccn2)CCCC1	64034393	MRLREHCMBWHUHY-UHFFFAOYSA-N	172.231	2.417	30	30	AEEC	
SCCCC1CCC1	78506962	WHAFSSXGBSRYHJ-UHFFFAOYSA-N	130.256	2.497	30	30	AEEC	
C#Cc1ccc(Br)o1	104146407	NLTYKJTUYVXYIJ-UHFFFAOYSA-N	170.993	2.023	30	30	AEEC	
C=C[C@@H](C)[C@@]1(O)CC=CCC1	34454864	HXZSQTINUJKXCK-NXEZZACHSA-N	152.237	2.280	30	30	AEEC	
[N-]=[N+]=Nc1ccccc1CN	34596313	JGYITGXQNFODNV-UHFFFAOYSA-N	148.169	2.087	30	30	AEEC	
C=C[C@@H](O)CCC/C=C/CCC=O	38634591	XQKRBGPNSJDPRL-PGLGOXFNSA-N	182.263	2.239	30	30	AEEC	
C#CC1(O)CCCCCCC1	5112328	DHAPUKCAOFQTIT-UHFFFAOYSA-N	152.237	2.095	30	30	AEEC	
C=C[C@@H](C)[C@H]1CCC(=O)[C@@H]1C	34454867	HZPTUZOVSXOQLC-IWSPIJDZSA-N	152.237	2.424	30	30	AEEC	
CC(C)[C@H]1C=CC(=O)C[C@H]1C	39103106	XQTVBJNIDHXCNX-PSASIEDQSA-N	152.237	2.424	30	30	AEEC	
C=C[C@@H]1CC[C@H](C=C)[C@@H]2O[C@@H]12	263589634	ODANTROTTAJRDT-JXUBOQSCSA-N	150.221	2.152	30	30	AEEC	
C=C(C)c1ccnc([C@H](C)O)c1	39071391	MXHFNJLDXMYSAO-QMMMGPOBSA-N	163.220	2.168	30	30	AEEC	
CC/C=C/[C@H](C=O)CC	101637902	UQHUGDVZNYJETO-HQZHTGGTSA-N	126.199	2.178	30	30	AEEC	
C/C(=N\O)c1ccc(F)c(C)c1	307720770	PJQMWEVWBNVDTQ-YRNVUSSQSA-N	167.183	2.332	30	30	AEEC	
C#C[C@@H]1CCC(F)(F)C1	685954795	WNKMZJLDOMTVLW-ZCFIWIBFSA-N	130.137	2.055	30	30	AEEC	
C=C(COC)COC(C)(C)C	96328312	NXXLWJTVEPCLDD-UHFFFAOYSA-N	158.241	2.004	30	30	AEEC	
N#CCc1ccc2ccoc2c1	39252247	JKPFJRDAYNHDLT-UHFFFAOYSA-N	157.172	2.499	30	30	AEEC	
CC1(C)Cc2cccc(C#N)c2O1	70800042	ZFOYCSUNNDBDTL-UHFFFAOYSA-N	173.215	2.272	30	30	AEEC	
c1ccc(CO[C@@H]2C[C@@H]3O[C@@H]3C2)cc1	117714223	CWRSDAPNEGDROZ-ZSBIGDGJSA-N	190.242	2.133	30	30	AEEC	
C=C(C)[C@@H]1C=C[C@@](C)(O)CC1	5158402	MKPMHJQMNACGDI-NXEZZACHSA-N	152.237	2.280	30	30	AEEC	
[N-]=[N+]=Nc1ccncc1	72230800	MTSJKRDTLONZJP-UHFFFAOYSA-N	120.115	2.023	30	30	AEEC	in-vitro
C=C[C@@](C)(CC)C(C)=O	39068178	YVYIMPBNLVMKGH-QMMMGPOBSA-N	126.199	2.178	30	30	AEEC	
N#C[C@H]1CCCC2(CC2)C1	222748507	YEGQBEHKYOAPKG-QMMMGPOBSA-N	135.210	2.480	30	30	AEEC	
C#CC1(OC)CCCCCC1	2265384612	ZZJLMGMTBZNSPA-UHFFFAOYSA-N	152.237	2.359	30	30	AEEC	
C=CC[C@@H](CO)c1ccccc1	32145214	YZQOZSHPDOZAGU-NSHDSACASA-N	162.232	2.339	30	30	AEEC	
N#CC[C@@H](N)c1ccc(Cl)cc1	71498573	JRONFOMUFKMLPS-SECBINFHSA-N	180.638	2.253	30	30	AEEC	
O=C(O)CCCC#Cc1ccccc1	139605581	FUHLKHRPVQPCIW-UHFFFAOYSA-N	188.226	2.293	30	30	AEEC	
C[C@@H]1C[C@H](C#N)CCS1	260965184	RVECDTNEYUDPFI-RNFRBKRXSA-N	141.239	2.042	30	30	AEEC	
CCCCC[C@@H]1O[C@@H]1C	5821053	SNAUWGUVQBOHMZ-SFYZADRCSA-N	128.215	2.354	30	30	AEEC	
C[C@H]1C=CCC[C@@]1(C)C=O	33650168	CYGGTUUCLIFNIU-IUCAKERBSA-N	138.210	2.178	30	30	AEEC	
C#CCc1c[nH]c2ccccc12	37593985	OYJKOCRQXSHQPN-UHFFFAOYSA-N	155.200	2.344	30	30	AEEC	
N#Cc1ccc(N=[N+]=[N-])cc1O	238705096	PECAJUQZOCEODF-UHFFFAOYSA-N	160.136	2.206	30	30	AEEC	
Cc1cccc(F)c1CC#N	213656937	HIZJPWVEFJTDNB-UHFFFAOYSA-N	149.168	2.200	30	30	AEEC	
ON=C1C[C@H]2C[C@H]1[C@H]1CCC[C@H]12	263613695	ZOQDYKIXVHGLTC-XGEHTFHBSA-N	165.236	2.273	30	30	AEEC	
C=C(C)[C@H]1CC[C@@H](C)[C@H]1C=O	5735741	JCDLXWAYWSJVTP-OPRDCNLKSA-N	152.237	2.424	30	30	AEEC	endogenous,in-man
Cc1ccc(CNC[C@H](C)C#N)cc1	36667579	KCFVQGHSAAZIAH-LLVKDONJSA-N	188.274	2.244	30	30	AEEC	
C#Cc1ncccc1C(F)(F)F	116293248	APEXENJLSIBRSG-UHFFFAOYSA-N	171.121	2.082	30	30	AEEC	
COC1(C=O)CCC(C)(C)CC1	306511479	NCOSAEPJNXACTA-UHFFFAOYSA-N	170.252	2.171	30	30	AEEC	
CC(C)[C@H](C)[C@@H](C)C=O	5761356	SITBGJYOJQJHHU-YUMQZZPRSA-N	128.215	2.114	30	30	AEEC	
C#Cc1cc2ccccc2o1	34159942	ORPJXCBVOHBRKF-UHFFFAOYSA-N	142.157	2.414	30	30	AEEC	
C=CCCCC[C@@H](C)N	70636253	IHKFFWZGHRAKFG-MRVPVSSYSA-N	127.231	2.080	30	30	AEEC	in-vitro
ON=C1CCSc2ccccc21	252339137	RARVWGVWROHFMP-UHFFFAOYSA-N	179.244	2.361	30	30	AEEC	
N#CCc1cc(Cl)cc2c1OCC2	95348104	IXDGDEBEKUQWBI-UHFFFAOYSA-N	193.633	2.341	30	30	AEEC	in-vitro
C#Cc1cc(Cl)cc(C#N)c1	146459715	CNALLYMQRPBZTD-UHFFFAOYSA-N	161.591	2.193	30	30	AEEC	
CON=C(C)c1ccc(O)c(C)c1	242648402	QWTPIWLCXYFPND-UHFFFAOYSA-N	179.219	2.071	30	30	AEEC	
C=CCc1cccc(OC)c1OC	34622087	YCEGFXBPWXEISZ-UHFFFAOYSA-N	178.231	2.432	30	30	AEEC	
SCCc1ccsc1	39218339	XNRUZPSEWYLHFD-UHFFFAOYSA-N	144.264	2.220	30	30	AEEC	
C[C@H](C#N)CNC[C@H]1CC=CCC1	45630097	LGBQYUSQAJPISD-MNOVXSKESA-N	178.279	2.092	30	30	AEEC	
CCCCCCC[C@@H](O)CCCO	100295824	OQDSNPMZDSAHIZ-LLVKDONJSA-N	188.311	2.480	30	30	AEEC	
C=C(C)[C@@H]1C=C(C)C(=O)CC1	196110831	OQSXYYCXOWRDDZ-VIFPVBQESA-N	150.221	2.488	30	30	AEEC	
CC1=CC(=O)CCC1(C)C	5457336	LJILDAULEWAKOE-UHFFFAOYSA-N	138.210	2.322	30	30	AEEC	
C=C[C@@H](C)c1cccc(N)c1O	39136039	CTSRQUSAWAEENL-SSDOTTSWSA-N	163.220	2.264	30	30	AEEC	
O=C1CCC[C@H]2CCCC(O)=C12	146894862	VARFGHKCRRHBSZ-SSDOTTSWSA-N	166.220	2.352	30	30	AEEC	
CCOC(=O)C1CCC(S)CC1	108240144	MNDQLBQXWCFSTQ-UHFFFAOYSA-N	188.292	2.038	30	30	AEEC	
CC(=O)c1ccc(C)cc1C#N	39070877	KQALDXSZMFIDOO-UHFFFAOYSA-N	159.188	2.069	30	30	AEEC	
C=C[C@H](O)C[C@@H]1C[C@H]2CC[C@H]1C2	102245919	AIXNUOOVGKWJBW-NAKRPEOUSA-N	166.264	2.360	30	30	AEEC	in-vitro
Cc1ccc(CNC[C@@H](C)C#N)cc1	36667578	KCFVQGHSAAZIAH-NSHDSACASA-N	188.274	2.244	30	30	AEEC	
Cc1cc2cc[nH]c2cc1C#N	44185489	IIURRQNBSJFQBS-UHFFFAOYSA-N	156.188	2.348	30	30	AEEC	in-vitro
CCC[C@H](CC=O)SC(C)=O	205349602	OQUGQLWJRJXLOV-MRVPVSSYSA-N	174.265	2.024	30	30	AEEC	
C=CC[C@H]1CCCCN1C(=O)OC	39125842	BKHWDILEXILGEE-VIFPVBQESA-N	183.251	2.183	30	30	AEEC	
CCC[C@H](S)CCOC	33637746	GTDLILFCRHJTRW-ZETCQYMHSA-N	148.271	2.121	30	30	AEEC	
Cc1ccc(CCC#N)cc1	36203710	FVQVGHJINHFPLO-UHFFFAOYSA-N	145.205	2.451	30	30	AEEC	
C=C(CC(C)(C)C)C(=O)OC	219240927	ZKHRKKCJSGTHHK-UHFFFAOYSA-N	156.225	2.152	30	30	AEEC	in-vitro
C=CCCCC/C=C/CO	21989663	CCRUWKGRGWGPNE-BQYQJAHWSA-N	140.226	2.281	30	30	AEEC	
N#C[C@]1(c2ccccc2)CCC(=O)C1	75576881	XQRHZWLLYHCYQW-LBPRGKRZSA-N	185.226	2.201	30	30	AEEC	
CCCCCCC(=O)C#N	80125337	PUWGZJVZERGZMD-UHFFFAOYSA-N	139.198	2.049	30	30	AEEC	
C=CC[N+](CC)(CC)CC=C	5688388	QQCVRXUUVMMAAI-UHFFFAOYSA-N	154.277	2.215	30	30	AEEC	
C#CCCN1Cc2ccccc2C1	82494017	OKVYEPMLTJHNJS-UHFFFAOYSA-N	171.243	2.026	30	30	AEEC	
CC(C)C(C)(C)C#N	34539566	OOJGIODFNBVSRF-UHFFFAOYSA-N	111.188	2.192	30	30	AEEC	
CC(=O)C1=C(O)C2CCC1CC2	100050320	KLZRZFUMAQUSQR-UHFFFAOYSA-N	166.220	2.208	30	30	AEEC	
N#C[C@@H]1CCCCC1(F)F	107257939	JYJPINRCFRGLSI-LURJTMIESA-N	145.152	2.335	30	30	AEEC	
COc1ccc([C@@H](C)C#N)cc1	19728860	MUZYAEDDOSKNRG-QMMMGPOBSA-N	161.204	2.322	30	30	AEEC	
C=C[C@H](C(=O)O)c1ccccc1	39643315	ZSQWQTABLXAFEZ-VIFPVBQESA-N	162.188	2.041	30	30	AEEC	in-vitro
O=CCCCCC(F)F	114675677	SLEVVTQQZLHFKX-UHFFFAOYSA-N	136.141	2.011	30	30	AEEC	
C#Cc1ccc(C)cc1F	62605381	CJZZGOJNYJPIKC-UHFFFAOYSA-N	134.153	2.115	30	30	AEEC	
CCCNc1snc(C)c1C#N	86254426	GGMUUVAKSFIONK-UHFFFAOYSA-N	181.264	2.145	30	30	AEEC	
Cc1cc([N+](=O)[O-])c(C)cc1CC#N	217800514	QCLOSQYHTQOGRD-UHFFFAOYSA-N	190.202	2.278	30	30	AEEC	
CC/C(C)=C(\C)C(C)=O	5447575	WRHRFVOAEDXVPC-VOTSOKGWSA-N	126.199	2.322	30	30	AEEC	
O=CC1CC(c2ccccc2)C1	39060547	OGVJNNYSEAWOSL-UHFFFAOYSA-N	160.216	2.379	30	30	AEEC	in-vitro
C=CCC(C)(C)CC(=O)O	39264100	MBELKQCJRIUFEJ-UHFFFAOYSA-N	142.198	2.063	30	30	AEEC	
C#C/C=C/c1ccccc1	96327792	FRSPRPODGOIJPJ-XVNBXDOJSA-N	128.174	2.333	30	30	AEEC	
N#CCC=NOCc1ccc(F)cc1	382175313	WWDSNNOVIWZNSF-UHFFFAOYSA-N	192.193	2.242	30	30	AEEC	
C#C[C@@H]1CCCC[C@@H]1C(C)=O	39049854	ICDOSOYGYZGULF-NXEZZACHSA-N	150.221	2.015	30	30	AEEC	
C#CCC[C@@H](N)c1ccccc1	82497750	IOQFVCAXMPFUAV-LLVKDONJSA-N	159.232	2.100	30	30	AEEC	
CCC[C@@H](CC=O)SC(C)=O	205349588	OQUGQLWJRJXLOV-QMMMGPOBSA-N	174.265	2.024	30	30	AEEC	
C=C(C)C(=O)c1ccccc1N	86023090	ZMGMIROXKKRRCM-UHFFFAOYSA-N	161.204	2.028	30	30	AEEC	
CC(C)C1=CC[C@H](C)C1=O	85947795	JSIJNCSVIGPGDV-ZETCQYMHSA-N	138.210	2.178	30	30	AEEC	endogenous,in-man
C#CCC[C@@H](O)c1ccccc1	39248572	KLCFSSYQMSYTTN-LLVKDONJSA-N	160.216	2.133	30	30	AEEC	
C=C=CC#Cc1ccccc1	95923318	XPYAYXNALNEZPD-UHFFFAOYSA-N	140.185	2.379	30	30	AEEC	
CS(=O)(=O)c1cccc(N=[N+]=[N-])c1	148252770	BOEONILMJOONME-UHFFFAOYSA-N	197.219	2.032	30	30	AEEC	
Cn1c(Cl)nc2cccc(C#N)c21	213581537	ADVGDHUGPJQQAN-UHFFFAOYSA-N	191.621	2.098	30	30	AEEC	
C[C@@]1(CC#N)CC1(Cl)Cl	238852657	GYGHQWOTMDJLEG-RXMQYKEDSA-N	164.035	2.484	30	30	AEEC	
CC(F)(F)c1cc(C#N)ccn1	261113173	GKLVLKPEJCFDPC-UHFFFAOYSA-N	168.146	2.065	30	30	AEEC	
C=C[C@@H]1OCc2ccccc21	21998399	ILDNZTRIVHPVAU-JTQLQIEISA-N	146.189	2.444	30	30	AEEC	
C=CC[C@@H](C=O)CCC	33606468	KCZBNTGSHQURPY-MRVPVSSYSA-N	126.199	2.178	30	30	AEEC	
CC(C)(C)OCCCS	87079927	VEWHQDKHOIXHOB-UHFFFAOYSA-N	148.271	2.121	30	30	AEEC	
C=CC[C@@H](C(=O)O)[C@@H]1C=CCC1	1691691	UOSVWXJMXKEOON-RKDXNWHRSA-N	166.220	2.230	30	30	AEEC	
Cc1cc(Cn2ccnc2)ccc1C#N	148827327	RSUOWSGFGSNUNC-UHFFFAOYSA-N	197.241	2.112	30	30	AEEC	
C#C[C@@H]1CCCC[C@H]1C(C)=O	39049852	ICDOSOYGYZGULF-ZJUUUORDSA-N	150.221	2.015	30	30	AEEC	
C=C(CO)[C@@H]1CC=C(C)CC1	14588433	UIMAEYMKYMNCGW-SNVBAGLBSA-N	152.237	2.281	30	30	AEEC	endogenous,in-man
CC(C)Oc1ccccc1C=NO	252370126	SGGONDVWPDMQAJ-UHFFFAOYSA-N	179.219	2.282	30	30	AEEC	
C=C(C)c1ccn(C)c1	34576475	MXXYSAFGTIYGFE-UHFFFAOYSA-N	121.183	2.058	30	30	AEEC	
COc1ccccc1/C(Cl)=N\O	100411728	KVDMQNUSKPRBGU-CSKARUKUSA-N	185.610	2.070	30	30	AEEC	
CC1(C)[C@@H]2CC[C@]3(C)O[C@@H]3[C@H]21	101566896	GGOZBGQCWVKOSB-JIOCBJNQSA-N	152.237	2.210	30	30	AEEC	
COc1ccccc1[C@H](C)C#N	37245537	IHBPMWBJAWZDBI-MRVPVSSYSA-N	161.204	2.322	30	30	AEEC	
CCCCC[C@@]1(O)O[C@@H]1CC	39060147	JQUZGAXFLJZQSX-RKDXNWHRSA-N	158.241	2.064	30	30	AEEC	
CC(C)(C)[S@](=O)N=C1CCCC1	606260361	NLMAXOUUSMPKKX-LBPRGKRZSA-N	187.308	2.464	30	30	AEEC	
C[C@@H]1CC[C@H](C(C)(C)S)[C@H](O)C1	39436743	BQQNGLUIXGYKQB-HRDYMLBCSA-N	188.336	2.492	30	30	AEEC	
CC(C)(C#N)c1cccc(F)c1C#N	95883947	BHCSDUUZKSHQTL-UHFFFAOYSA-N	188.205	2.499	30	30	AEEC	in-vitro
C[C@H]1[C@@H]2O[C@@H]2[C@@H]2C[C@@H]1C2(C)C	100127567	GTLIZHGJEKYQFS-ZTKNNBQKSA-N	152.237	2.066	30	30	AEEC	
C#Cc1ccc(C)nc1Cl	209755585	UHOCIVRSHILTNH-UHFFFAOYSA-N	151.596	2.025	30	30	AEEC	
CC(C)c1ncccc1C#N	75838995	ZILHRZJGQHDLHF-UHFFFAOYSA-N	146.193	2.077	30	30	AEEC	
CC(=O)Nc1ccc([C@H](C)C#N)cc1	75578664	ROQNRAHSLXIIER-MRVPVSSYSA-N	188.230	2.272	30	30	AEEC	
CCC#CC[C@H]1CCCC1=O	5767932	LEILLIRFSQTRFY-VIFPVBQESA-N	150.221	2.159	30	30	AEEC	
C=C1CC[C@H](C(=C)C)C[C@@H]1O	14588412	PNVTXOFNJFHXOK-UWVGGRQHSA-N	152.237	2.280	30	30	AEEC	endogenous,in-man
CC1(C)CN(CCCC#N)CCS1	135071708	KQLBTHMTWFILDT-UHFFFAOYSA-N	198.335	2.118	30	30	AEEC	
C=C[C@H](O)c1ccccc1F	83813490	RBUUKBOIWFZCAG-VIFPVBQESA-N	152.168	2.045	30	30	AEEC	
N#CCCCCCCCC(=O)O	14614365	FRJDUBNRWRIHSI-UHFFFAOYSA-N	169.224	2.325	30	30	AEEC	
N#Cc1ccc(C(F)(F)F)o1	83269400	AOHPUOFCTXGLBJ-UHFFFAOYSA-N	161.082	2.170	30	30	AEEC	
C=CCCC(=O)[C@]1(C)CCCCO1	87761731	LGYJLKKDFQQUJK-NSHDSACASA-N	182.263	2.481	30	30	AEEC	
C#Cc1c(Cl)cncc1Cl	224551168	DHUUQYGFVWEAQJ-UHFFFAOYSA-N	172.014	2.370	30	30	AEEC	
O=CCC/C=C\CCCCC=O	38633715	SLTFGUKJPFZNHR-IWQZZHSRSA-N	168.236	2.281	30	30	AEEC	
C#CCC[C@@H]1CCC[C@H]1C=O	39061987	VVSSKHWTEPLNOZ-ZJUUUORDSA-N	150.221	2.015	30	30	AEEC	
CCO[C@@H](C#N)C1CCCC1	85090608	WLPLADNRFGTSFL-VIFPVBQESA-N	153.225	2.105	30	30	AEEC	in-vitro
CCC#CCOc1cccc(N)c1	39089911	WDVYLZYBCPMVLM-UHFFFAOYSA-N	175.231	2.061	30	30	AEEC	
C=CC[C@H](CCCC)ONC(C)=O	39125993	HCLUFKKIPBLWPW-SNVBAGLBSA-N	185.267	2.189	30	30	AEEC	
C=C1C=C[C@@H]2O[C@H]2CCC1	100137848	RGGDTPRZIRLEKX-IUCAKERBSA-N	136.194	2.050	30	30	AEEC	
N#Cc1c(N)cc(Cl)cc1Cl	49582117	GZAHHXLOLGSNND-UHFFFAOYSA-N	187.029	2.447	30	30	AEEC	
CC#CCOc1ccc([C@H](C)O)cc1	51664042	QOVQHXPZCPDHRK-JTQLQIEISA-N	190.242	2.142	30	30	AEEC	in-vitro
ON=Cc1c(O)ccc2ccccc12	254821200	VPTYRUGUZUYAGZ-UHFFFAOYSA-N	187.198	2.354	30	30	AEEC	
CS/C(N)=N/c1ccc(F)cc1	4381775	VKZXCOXJIOLUFB-UHFFFAOYSA-N	184.239	2.135	30	30	AEEC	
CC(=O)C1=C[C@H]2CCC[C@]12C	39069714	JGEIZSXZFRZJBC-SCZZXKLOSA-N	150.221	2.322	30	30	AEEC	
C=CCCC1(C#N)CCOCC1	306443374	MLOXBRHVSQUZRE-UHFFFAOYSA-N	165.236	2.273	30	30	AEEC	
C[C@@H](C#N)CNCC1CCCCC1	37247581	MFBJLAVTPYCFTI-JTQLQIEISA-N	180.295	2.316	30	30	AEEC	
C=C(C)c1ccccc1CNC(C)=O	39126485	JRSUDNLNJPZVGP-UHFFFAOYSA-N	189.258	2.356	30	30	AEEC	
CC1(C)[C@H]2CC[C@@H](C2)[C@H]1C=O	111852198	VMKZLKWCFOWLCT-XHNCKOQMSA-N	152.237	2.258	30	30	AEEC	
CC/C(C)=N/NC(C)(C)C	5761792	BGYROZINELAMHD-VQHVLOKHSA-N	142.246	2.160	30	30	AEEC	
N#Cc1cc(Cl)c2cn[nH]c2c1	42689650	LZAOGFFINHGIEF-UHFFFAOYSA-N	177.594	2.088	30	30	AEEC	
C=CCCC[C@@H](C)[C@@H](C)O	38582267	AQKLLSFYOWLPKI-RKDXNWHRSA-N	142.242	2.360	30	30	AEEC	
CCOC(=O)ON=C(C1CC1)C1CC1	197844351	PHMVRABBBDDTRS-UHFFFAOYSA-N	197.234	2.336	30	30	AEEC	
COc1ccc([C@H](C)C#N)cc1	19728861	MUZYAEDDOSKNRG-MRVPVSSYSA-N	161.204	2.322	30	30	AEEC	
C=CCNc1ccc(NC(C)=O)cc1	39125954	YCTMEFORNWNYMW-UHFFFAOYSA-N	190.246	2.243	30	30	AEEC	
C=CCCCCCCCN	104593660	YTHGSFAORWSNRR-UHFFFAOYSA-N	141.258	2.472	30	30	AEEC	in-vitro
C[C@H]1C[C@H](OCC=O)CC(C)(C)C1	38636936	ZLVIQMAJLGHJFG-UWVGGRQHSA-N	184.279	2.417	30	30	AEEC	
O=CCCc1ccc(F)c(F)c1F	70651357	QJQMJQUKYWDDQK-UHFFFAOYSA-N	188.148	2.235	30	30	AEEC	
C=C1CC[C@@H](C(=C)C)C[C@H]1O	14588413	PNVTXOFNJFHXOK-NXEZZACHSA-N	152.237	2.280	30	30	AEEC	endogenous,in-man
CC1CCC(S)CC1	26515304	JYGRMXYSBUHFOS-UHFFFAOYSA-N	130.256	2.495	30	30	AEEC	
C=C[C@H](C)[C@]1(O)CC=CCC1	34454865	HXZSQTINUJKXCK-UWVGGRQHSA-N	152.237	2.280	30	30	AEEC	
CC#CC12C3[C@H]1CCC[C@H]32	100045100	ZCEXWVNICHUBNB-LGUIWLBCSA-N	132.206	2.056	30	30	AEEC	
C=CCCc1ccccc1CO	39120369	SWELAMGVAPXARP-UHFFFAOYSA-N	162.232	2.298	30	30	AEEC	
C#Cc1ncc(Cl)cc1C	209753090	MRVYFCYKUDRLNC-UHFFFAOYSA-N	151.596	2.025	30	30	AEEC	
CC(C)c1noc2ncc(C#N)cc12	214876658	MZBZXQNOAUXFBM-UHFFFAOYSA-N	187.202	2.218	30	30	AEEC	
CC(C)(C#N)[C@H]1CCCCO1	219223059	VHNAEKCZFYSHTG-MRVPVSSYSA-N	153.225	2.105	30	30	AEEC	
O=C1C=C2CCCCC[C@@H]2C1	38212577	LPTBBUOSXDRPJK-SECBINFHSA-N	150.221	2.466	30	30	AEEC	
Cc1cc(C)c2c(=O)c(C#N)coc2c1	75964	LPEUXRYREGGGPX-UHFFFAOYSA-N	199.209	2.282	30	30	AEEC	in-vitro
C#CC[C@]1(C)C=CC=C(C)C1=O	38220354	HNCGCDWUYLGEJL-LLVKDONJSA-N	160.216	2.101	30	30	AEEC	
CC(C)C1CCC(N)(C#N)CC1	39104058	KZVYXXOSVVUBBF-UHFFFAOYSA-N	166.268	2.054	30	30	AEEC	in-vitro
SC[C@H]1CC1(Cl)Cl	32628464	PEYPBJGFDNWPQP-GSVOUGTGSA-N	157.065	2.110	30	30	AEEC	
C=CCSc1nc(C(C)(C)C)n[nH]1	3119783	KQVFCASDQYDQBD-UHFFFAOYSA-N	197.307	2.380	30	30	AEEC	
C=CCc1c(C=O)cccc1OC	38312375	OQOUDZFBMYRNCD-UHFFFAOYSA-N	176.215	2.236	30	30	AEEC	
N#C[C@H]1C[C@H]1c1ccccc1F	39088903	KZHGWSPNCHGZSX-VXNVDRBHSA-N	161.179	2.453	30	30	AEEC	
C[C@H]1C(=O)CC[C@H]1C#C[Si](C)(C)C	196020571	RGFPNTJBKVBOIE-ZJUUUORDSA-N	194.350	2.482	30	30	AEEC	
CN(C)/C=C1\CCCC(C)(C)C1=O	211581503	BJXYWHLVQIBJQN-CMDGGOBGSA-N	181.279	2.211	30	30	AEEC	
[N-]=[N+]=Nc1cc(O)ccc1F	2265383650	JWKNLUVIVMENIB-UHFFFAOYSA-N	153.116	2.473	30	30	AEEC	
O=C[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	257136624	GYCQGFPKRVWXQT-LADJIXMOSA-N	164.248	2.258	30	30	AEEC	
CC(C)CCCS	32154096	DOCWCRVSOQKFMI-UHFFFAOYSA-N	118.245	2.352	30	30	AEEC	in-vitro
CCCCCC#CCCC(=O)O	33822177	CUNRFIVIXJBVSE-UHFFFAOYSA-N	168.236	2.435	30	30	AEEC	
C=C1CC(C#N)(C(F)(F)F)C1	116985597	AEKCXHAMCVJMIP-UHFFFAOYSA-N	161.126	2.409	30	30	AEEC	
CC1=C(O)C(=O)[C@@]2(C(C)C)C[C@@H]12	39104068	BQLGTGPKWAIGFH-OIBJUYFYSA-N	166.220	2.063	30	30	AEEC	
C#Cc1cccc(C)c1F	84931273	VHMHTJBHYOGVBI-UHFFFAOYSA-N	134.153	2.115	30	30	AEEC	
N#Cc1ccc(C(=O)O)cc1C1CC1	238642255	OXGGFHZFCHVTDD-UHFFFAOYSA-N	187.198	2.134	30	30	AEEC	
CC1(C)[C@H]2CC[C@H]1/C(=N/O)C2	100052926	HGDDKRGPMMXLGZ-LZRURBHXSA-N	153.225	2.273	30	30	AEEC	
CC(C)/C=N/CC(C)C	5359511	SOJXDJJIMYWISJ-WEVVVXLNSA-N	127.231	2.369	30	30	AEEC	
COc1ccc([C@H](C)C#N)cc1OC	19728869	ZEOXJCSGZQSIPT-MRVPVSSYSA-N	191.230	2.331	30	30	AEEC	
CCC#C[C@H](C)CC	111346346	UCTGGLKZKKZBNO-MRVPVSSYSA-N	110.200	2.446	30	30	AEEC	
CC1(CCS)CC1	145769287	CLXUMYLUOQJVHU-UHFFFAOYSA-N	116.229	2.106	30	30	AEEC	
N#CC[C@H]1CCC(F)(F)C1	213628973	NWTHVXPAXKKBCJ-ZCFIWIBFSA-N	145.152	2.335	30	30	AEEC	
CON=C(C)c1ccc(CC#N)s1	254627364	SOUFFSDRIPGARF-UHFFFAOYSA-N	194.259	2.185	30	30	AEEC	
N#Cc1ccnc2c(F)cc(F)cc12	113437856	OKPAUHYDNGFCRW-UHFFFAOYSA-N	190.152	2.385	30	30	AEEC	
C=C1CC(C)=CC[C@@H]1C(C)=O	39069676	ZSCSKOCBRNWTLB-JTQLQIEISA-N	150.221	2.488	30	30	AEEC	
C=CCC[C@H](C)C[C@H](C)O	82812060	QGJZYOPWYGEGFR-IUCAKERBSA-N	142.242	2.360	30	30	AEEC	
CC(=O)OCC[C@H]1CCCC[C@H]1C#N	96347096	KHRSQVUVOWQOGO-MNOVXSKESA-N	195.262	2.270	30	30	AEEC	
Cc1cc(C(F)(F)F)cnc1C#N	118216064	OEYPDGGRZFTLDB-UHFFFAOYSA-N	186.136	2.281	30	30	AEEC	
C=C1CC(C(=O)OC(C)(C)C)C1	146356515	FLQMUIAECQUUIU-UHFFFAOYSA-N	168.236	2.294	30	30	AEEC	
C=C[C@H]1OCc2ccccc21	21998404	ILDNZTRIVHPVAU-SNVBAGLBSA-N	146.189	2.444	30	30	AEEC	
C#CCCN(C)c1ccccc1	5328766	YVSNCSAARRCSPB-UHFFFAOYSA-N	159.232	2.146	30	30	AEEC	
CCC(=O)[C@@H](C#N)c1ccc(C#N)cc1	21994768	DEYRHVXROOCCEO-NSHDSACASA-N	198.225	2.145	30	30	AEEC	
CC(=O)SCC1(C#N)CCCC1	95347946	MSDNJAXSFNYLGG-UHFFFAOYSA-N	183.276	2.350	30	30	AEEC	in-vitro
[N-]=[N+]=Nc1ccccc1CO	98209872	XRMVEVLFARNQHG-UHFFFAOYSA-N	149.153	2.121	30	30	AEEC	in-vitro
C#Cc1cccc(OCC)c1	58626264	GXHPKYAAABZZRJ-UHFFFAOYSA-N	146.189	2.067	30	30	AEEC	
C=C[C@]1(C(C)=O)C[C@H]2C=C[C@H]1C2	100221234	YJJDZAAOQGQPMN-GARJFASQSA-N	162.232	2.344	30	30	AEEC	
C=C(C)c1ccnc(C(C)=O)c1	32167291	QGALSOGFUDWZMF-UHFFFAOYSA-N	161.204	2.317	30	30	AEEC	
[N-]=[N+]=Nc1cccc(CN)c1	148798541	KNFDAIKICIALGY-UHFFFAOYSA-N	148.169	2.087	30	30	AEEC	
C=C(c1ccccc1)[C@H](C)NC	34621830	GPDFCOGQRCBTRQ-JTQLQIEISA-N	161.248	2.308	30	30	AEEC	
C#Cc1cc(C(F)(F)F)ccc1N	118885935	RJRLOKZIXGFZET-UHFFFAOYSA-N	185.148	2.269	30	30	AEEC	
C[C@@H]1CC[C@H](C(C)(C)S)[C@@H](O)C1	238803861	BQQNGLUIXGYKQB-VGMNWLOBSA-N	188.336	2.492	30	30	AEEC	
C#CCCN1CCCCCCC1	70159452	JWTZPMAACDPAJS-UHFFFAOYSA-N	165.280	2.276	30	30	AEEC	
CC[C@]1(C)C=CC(=O)CC1	32225556	XKISVAJSNYSWGA-SECBINFHSA-N	138.210	2.322	30	30	AEEC	in-vitro
C=CCCc1ccccc1N	34087483	BFGBXYMLWNNXIB-UHFFFAOYSA-N	147.221	2.387	30	30	AEEC	in-vitro
C[C@@H](CC#N)C(=O)c1ccccc1	129218	HXCPGRBCISMIQZ-VIFPVBQESA-N	173.215	2.419	30	30	AEEC	
C#CCC[C@H](O)c1ccccc1	39248571	KLCFSSYQMSYTTN-NSHDSACASA-N	160.216	2.133	30	30	AEEC	
C=C(C)CONC(=O)OC(C)(C)C	307656612	YWMAUAIIIXIOFU-UHFFFAOYSA-N	187.239	2.019	30	30	AEEC	
C[C@@H](C#N)c1ccc2c(c1)OCCO2	19728870	NITKDHSNCCWFKR-QMMMGPOBSA-N	189.214	2.085	30	30	AEEC	
C[C@@H]1C[C@H]1c1ccc(C=NO)o1	252391093	VZUDSGVZOPMZEU-HTRCEHHLSA-N	165.192	2.211	30	30	AEEC	
N#Cc1ccc(O)c2occc12	39136372	IHEPXSKQOUHQKN-UHFFFAOYSA-N	159.144	2.010	30	30	AEEC	
C#Cc1sccc1Br	87571259	UBSILMGPFSXONF-UHFFFAOYSA-N	187.061	2.492	30	30	AEEC	
CC1(C)CC=C(Cl)C(=O)C1	39125535	YMXWDPCEPFALSL-UHFFFAOYSA-N	158.628	2.498	30	30	AEEC	
O/N=C(/Cl)c1cc(F)ccc1F	143461026	PXRLGSJCAKWBHC-YRNVUSSQSA-N	191.564	2.339	30	30	AEEC	
CCN(CC)[Si](C)(C)[C@@H](C)C#N	195752185	BWZNUKUXXWKJRI-VIFPVBQESA-N	184.359	2.447	30	30	AEEC	
CCC(C)(S)CC	5298730	AJWVDGABWLKIGT-UHFFFAOYSA-N	118.245	2.495	30	30	AEEC	
CC(C)(C)OC(=O)C1(C#N)CCC1	114582980	ZVJPMDOVKARKBK-UHFFFAOYSA-N	181.235	2.022	30	30	AEEC	
C=C(C)COC(=O)/C(C)=C\C	5132506	PNRCWIZNCBKLMH-YVMONPNESA-N	154.209	2.072	30	30	AEEC	
N#C[C@H](N)c1ccc2ccccc2c1	22176025	ZUHUNJFWSTWMJL-LBPRGKRZSA-N	182.226	2.363	30	30	AEEC	in-vitro
CC[C@H](C=O)[C@H](C)CC	33506651	FBQWJRWQCDONFI-HTQZYQBOSA-N	128.215	2.258	30	30	AEEC	
N#CC1(Cl)CCCC1	45626833	TUAGXRRRBSXKCD-UHFFFAOYSA-N	129.590	2.062	30	30	AEEC	
CC(=O)OCC[C@@H]1CCCC[C@H]1C#N	96347095	KHRSQVUVOWQOGO-QWRGUYRKSA-N	195.262	2.270	30	30	AEEC	
C#C[C@]1(Cl)C[C@@H]1CC	95924226	BFBPIZUHPQKIFI-BQBZGAKWSA-N	128.602	2.027	30	30	AEEC	
CCCCC[C@]1(O)O[C@H]1CC	39060145	JQUZGAXFLJZQSX-IUCAKERBSA-N	158.241	2.064	30	30	AEEC	
CC1(C#N)CCSCC1	118519412	SFMORNRBUKPHOS-UHFFFAOYSA-N	141.239	2.043	30	30	AEEC	
C=CC[C@@](C)(CC)C(=O)O	71618214	SHQNWLYRXOWNAY-MRVPVSSYSA-N	142.198	2.063	30	30	AEEC	
CC(=O)OCC[C@H]1CCCC[C@@H]1C#N	96347094	KHRSQVUVOWQOGO-GHMZBOCLSA-N	195.262	2.270	30	30	AEEC	
CCCC(C)(C)C=O	5509618	YMXAGOUPXPGFLB-UHFFFAOYSA-N	114.188	2.012	30	30	AEEC	in-vitro
C(=Nc1nncs1)c1cccs1	382586676	BSFRTRDUHQZQOI-UHFFFAOYSA-N	195.272	2.350	30	30	AEEC	
N#CCCNCC1CCCCC1	20199466	WMLTVBBGVLITEK-UHFFFAOYSA-N	166.268	2.070	30	30	AEEC	
CC(C)[C@H](C)[C@H](C)C=O	5761360	SITBGJYOJQJHHU-SFYZADRCSA-N	128.215	2.114	30	30	AEEC	
C#CC[C@H](O)CCCCCC	82679761	KBUOIXPROFWBTA-JTQLQIEISA-N	154.253	2.341	30	30	AEEC	
C#C/C(C)=C/C(C)C	111899211	HMVBQEAJQVQOTI-SOFGYWHQSA-N	108.184	2.222	30	30	AEEC	
C#CC[C@H]1CCCC[C@H]1C(C)=O	39071605	MZGRTKZZXUCWCQ-QWRGUYRKSA-N	164.248	2.405	30	30	AEEC	
C=CC[C@]1(C)C=CC(=O)CC1	91365969	AEEDFAGGMSBTKT-SNVBAGLBSA-N	150.221	2.488	30	30	AEEC	
[N-]=[N+]=Nc1cccc(CO)c1	98095818	BBWVHPYOSCPZGJ-UHFFFAOYSA-N	149.153	2.121	30	30	AEEC	in-vitro
N#Cc1ccc(-c2ccno2)cc1	35570231	SRPVCXLVJQBLLQ-UHFFFAOYSA-N	170.171	2.213	30	30	AEEC	
C#C[C@@]12CCCC[C@@H]1S2	39049354	KCEJEDCUHKQEOK-JGVFFNPUSA-N	138.235	2.048	30	30	AEEC	
C#Cc1ccc([Si](C)(C)C)cc1	197006245	OUJWQLJTMSFUJI-UHFFFAOYSA-N	174.319	2.213	30	30	AEEC	in-vitro
COc1cc(C)cc(CC#N)c1	38534284	WVFKOKMJDKFCAR-UHFFFAOYSA-N	161.204	2.070	30	30	AEEC	
C=CCC[C@@H](C)C[C@H](C)O	82812063	QGJZYOPWYGEGFR-BDAKNGLRSA-N	142.242	2.360	30	30	AEEC	
Cc1csc(/N=C/N(C)C)c1C#N	100237053	YVQJIPAQSHUQIQ-IZZDOVSWSA-N	193.275	2.150	30	30	AEEC	
C=C1C(=C)[C@@H]2C[C@H]1C[C@@H]2OC	39089130	KZSVSRWWGQPROA-GUBZILKMSA-N	150.221	2.154	30	30	AEEC	
C=C[C@@H]1CC[C@H](C=C)[C@H]2O[C@H]12	100046606	ODANTROTTAJRDT-UTINFBMNSA-N	150.221	2.152	30	30	AEEC	
C=C(C)[C@H]1C[C@H](O)[C@@H](C)[C@H](C#N)C1	958720227	DREXTPPMLIZNAU-VLEAKVRGSA-N	179.263	2.109	30	30	AEEC	
COc1ccc2c(c1)/C(=N\O)CCC2	22062384	HRTUAOKEKZVEPG-QXMHVHEDSA-N	191.230	2.210	30	30	AEEC	in-vitro
N#C[C@H]1CCOC2(CCCC2)C1	86903743	JWVFOJFNIKLELF-VIFPVBQESA-N	165.236	2.249	30	30	AEEC	
CC[C@H](C)NOC(=O)c1ccccc1	21995482	JFJCKLNPXLBRGF-VIFPVBQESA-N	193.246	2.147	30	30	AEEC	
ON=C1CC(c2ccccc2)C1	116548775	ZRSRYYWZHNJBNH-UHFFFAOYSA-N	161.204	2.394	30	30	AEEC	
C=C1CC(CC)C1	140669592	IDCOKWFSONUPDS-UHFFFAOYSA-N	96.173	2.363	30	30	AEEC	
CC1(C)OB(C(F)(F)F)OC1(C)C	238260632	PNZZKSQUINXBAO-UHFFFAOYSA-N	195.977	2.180	30	30	AEEC	
N#CCn1ccc2ccccc21	39095540	HNOQGHCFHGIUHC-UHFFFAOYSA-N	156.188	2.165	30	30	AEEC	
C#CCCN(C)Cc1ccccc1	32149833	BIJSXEQPHWTNCP-UHFFFAOYSA-N	173.259	2.142	30	30	AEEC	
C=C(C)[C@@H]1CC=C(CN)CC1	38665278	LEFDFSDZBGZSER-SNVBAGLBSA-N	151.253	2.248	30	30	AEEC	
S[C@@H]1CCN(Cc2ccccc2)C1	20596038	PYVUTGCPAGBSOU-LLVKDONJSA-N	193.315	2.191	30	30	AEEC	in-vitro
CCC/C=C\CCC=O	34215559	ICPZCFJMCZRIPY-PLNGDYQASA-N	126.199	2.322	30	30	AEEC	
Cc1cnc(N=[N+]=[N-])s1	149705510	YMDCKFVKGIHAKQ-UHFFFAOYSA-N	140.171	2.393	30	30	AEEC	
[N-]=[N+]=Nc1cncc(F)c1	300974619	QIFMULOIIGQNAU-UHFFFAOYSA-N	138.105	2.163	30	30	AEEC	
SC1C[C@@H]2CC[C@H](C1)S2	403671432	DZMMQRNGOCARPQ-DGUCWDHESA-N	160.307	2.343	30	30	AEEC	
C=CC(=C)C[C@@H]1CCCC1=O	32302949	CQZIPXDYBFCAOI-VIFPVBQESA-N	150.221	2.488	30	30	AEEC	
N#C/C(=N\O)c1ccc(Cl)s1	111487435	OYNBTUUDEASXIH-RUDMXATFSA-N	186.623	2.103	30	30	AEEC	
N#CCc1occ2ccccc12	205178065	BJTDFHIHXJBHPJ-UHFFFAOYSA-N	157.172	2.499	30	30	AEEC	
C=C[C@H](O)CC/C=C\CC	44709947	LVQCRSHIONXSCD-UDIARPCQSA-N	140.226	2.280	30	30	AEEC	
N#CCCc1ccc(C#N)cc1	1707666	RVBBVUHBMANOJT-UHFFFAOYSA-N	156.188	2.014	30	30	AEEC	
C=CCC(C#N)(CC=C)C(=O)OCC	1758099	HWUFVRPDOFXNCU-UHFFFAOYSA-N	193.246	2.212	30	30	AEEC	
CCCC[C@H](C)C=O	5821996	BHVGMUDWABJNRC-ZETCQYMHSA-N	114.188	2.012	30	30	AEEC	endogenous,in-man
CCCCC[C@@]1(O)O[C@H]1CC	39060143	JQUZGAXFLJZQSX-DTWKUNHWSA-N	158.241	2.064	30	30	AEEC	
CCN(CC#N)c1ccc(F)cc1	48353363	BPDYCLFLGUJBPJ-UHFFFAOYSA-N	178.210	2.176	30	30	AEEC	
C#CCC[C@H](N)c1ccccc1	82497749	IOQFVCAXMPFUAV-NSHDSACASA-N	159.232	2.100	30	30	AEEC	
C#Cc1cc(Cl)cc(OC)c1	91297245	QVOMEZHRNCZASD-UHFFFAOYSA-N	166.607	2.330	30	30	AEEC	in-vitro
C/C(CCC(C)C)=N/O	14592082	ZVZUNLVAVHYXNI-FPLPWBNLSA-N	129.203	2.273	30	30	AEEC	
C#Cc1cccc(F)c1C	62605438	PDXPQTPSACFEJE-UHFFFAOYSA-N	134.153	2.115	30	30	AEEC	
N#C[C@@H]1CCCC2(CC2)C1	222748573	YEGQBEHKYOAPKG-MRVPVSSYSA-N	135.210	2.480	30	30	AEEC	
O=C[C@@H]1C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	257136626	GYCQGFPKRVWXQT-QUARPLMYSA-N	164.248	2.258	30	30	AEEC	
Cc1cccc(C)c1OC/C=N/O	585138885	MSXJMZYXQPWIDJ-IZZDOVSWSA-N	179.219	2.142	30	30	AEEC	
SCCCCC1CC1	79960083	WRKXEARKENRCFZ-UHFFFAOYSA-N	130.256	2.497	30	30	AEEC	
CC(C)N=C1CCCC1	32297087	HICRSSQIWNQRPN-UHFFFAOYSA-N	125.215	2.410	30	30	AEEC	
CON=C(C)c1ccccc1F	242463753	DJBXYYZPYRDCIK-UHFFFAOYSA-N	167.183	2.196	30	30	AEEC	
Cc1occc1C(S)S	71620971	GFXNKYVGPFBKKP-UHFFFAOYSA-N	160.263	2.446	30	30	AEEC	
CC(=O)C1=CC=C(C)CC1	96328425	DAQHQPFFHUIASX-UHFFFAOYSA-N	136.194	2.242	30	30	AEEC	
C[C@H]1C[C@@H](C#N)CCS1	260965182	RVECDTNEYUDPFI-BQBZGAKWSA-N	141.239	2.042	30	30	AEEC	
C=C(C)[C@@H]1CC(C)=C[C@H](O)C1	39059397	KGBYJUNQUOTCBO-ZJUUUORDSA-N	152.237	2.280	30	30	AEEC	
O=CCCCCCCCF	2034567	VGCYWSRWQVLEKL-UHFFFAOYSA-N	146.205	2.495	30	30	AEEC	
CSCCCCCC#N	6019707	ULSCBSNSXYDREI-UHFFFAOYSA-N	143.255	2.433	30	30	AEEC	
CCC[C@@H](S)CCOC	33637748	GTDLILFCRHJTRW-SSDOTTSWSA-N	148.271	2.121	30	30	AEEC	
C#CC[C@@]1(C)C=CC=C(C)C1=O	38220355	HNCGCDWUYLGEJL-NSHDSACASA-N	160.216	2.101	30	30	AEEC	
N#Cc1c[nH]c2c(Cl)cncc12	95919801	SSZORTDUVAUZRP-UHFFFAOYSA-N	177.594	2.088	30	30	AEEC	
C=C1C=C[C@H]2O[C@@H]2CCC1	18772179	RGGDTPRZIRLEKX-RKDXNWHRSA-N	136.194	2.050	30	30	AEEC	
CCCC(=O)[C@H](S)CC	33605203	FUMNWNPDMTVHCC-SSDOTTSWSA-N	146.255	2.064	30	30	AEEC	
N#Cc1ccc(C(=O)O)c2ccccc12	75599659	MUWSJAJQTNFZAN-UHFFFAOYSA-N	197.193	2.410	30	30	AEEC	in-vitro
C(=Nn1cccc1)c1ccccc1	308329391	JMDUMQQSLQIVJO-UHFFFAOYSA-N	170.215	2.370	30	30	AEEC	
CCO/N=C(\C)c1ccc(C)nc1	4300515	UGHAUUAUHIXANR-FMIVXFBMSA-N	178.235	2.151	30	30	AEEC	
CCC(CC)CC#N	21988595	NVDNQCQTQRKQER-UHFFFAOYSA-N	111.188	2.336	30	30	AEEC	
C#CSc1ccccc1	34408049	KTDJFTDAVHPTDO-UHFFFAOYSA-N	134.203	2.369	30	30	AEEC	in-vitro
N#CC[C@@H]1CCC(F)(F)C1	213628922	NWTHVXPAXKKBCJ-LURJTMIESA-N	145.152	2.335	30	30	AEEC	
N#Cc1cc(C(F)(F)F)sc1N	575451663	YBWXGIDUWBWHRF-UHFFFAOYSA-N	192.165	2.221	30	30	AEEC	
C#Cc1c(F)c(F)cc(F)c1F	95629866	DPTRVEJPVFKIHN-UHFFFAOYSA-N	174.096	2.224	30	30	AEEC	
C=C[C@]1(O)C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	250519192	KDPQOUYYMLJCMF-JCIQBVFBSA-N	178.275	2.360	30	30	AEEC	
O/N=C1\CCSc2sccc21	107932	NKJXCTRJXFVIAX-SOFGYWHQSA-N	185.273	2.422	30	30	AEEC	
CCc1nc(Cl)ccc1C#N	98181130	XXOOADFBVXHURU-UHFFFAOYSA-N	166.611	2.169	30	30	AEEC	
C=C[C@@H](OC(N)=O)c1ccccc1	33867631	HHDPLRHWNKFNAJ-SECBINFHSA-N	177.203	2.009	30	30	AEEC	
CC1(C)[C@H]2CC[C@@H]1C[C@@H]2C=O	39062222	TUKANODGLOKJPS-HLTSFMKQSA-N	152.237	2.258	30	30	AEEC	
CCC#C[C@@H](C)CC	111346344	UCTGGLKZKKZBNO-QMMMGPOBSA-N	110.200	2.446	30	30	AEEC	
CCCCCCC(=O)OCCS	5298758	RAQXZZCIQKGGNI-UHFFFAOYSA-N	190.308	2.430	30	30	AEEC	
C=C1COc2ccccc2OC1	32200957	BXQMNWLHBMJTGG-UHFFFAOYSA-N	162.188	2.014	30	30	AEEC	
N#CCC1(O)C2CC3CC(C2)CC1C3	38846446	GQSBMOVDFAGONV-UHFFFAOYSA-N	191.274	2.087	30	30	AEEC	
C=C(C)COC(=O)[C@H](C)CC	33607302	FSSVRXASHHVANB-MRVPVSSYSA-N	156.225	2.152	30	30	AEEC	
C=C[C@]1(O)C[C@H]2C[C@H]1[C@H]1CCC[C@@H]12	250519187	KDPQOUYYMLJCMF-GCHJQGSQSA-N	178.275	2.360	30	30	AEEC	
CCC/C=C\C=C\C(C)=O	39068857	JETNPTUJXPNCAS-IGTJQSIKSA-N	138.210	2.488	30	30	AEEC	
N#Cc1nc2c(Cl)cccc2[nH]1	95922855	YOMOXWWPTQKERA-UHFFFAOYSA-N	177.594	2.088	30	30	AEEC	
C#Cc1ccc(Cl)c(C(=O)O)c1	117100013	YVUQADDBNAJCQU-UHFFFAOYSA-N	180.590	2.020	30	30	AEEC	
C[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C#N	6031860	KJIBOFBDMXTIGJ-DOLQZWNJSA-N	147.221	2.358	30	30	AEEC	
C=C[C@H]1Nc2cccnc2N[C@@H]1C=C	39115274	YSKUKTUHBISZNF-RKDXNWHRSA-N	187.246	2.028	30	30	AEEC	
C=CCCCC(=O)C1CC1	82719815	IZJNQWOUNRQMKR-UHFFFAOYSA-N	138.210	2.322	30	30	AEEC	
CON=C(C)c1ccc(F)cc1	242677099	SYOZHOFHKMIDHY-UHFFFAOYSA-N	167.183	2.196	30	30	AEEC	
C#Cc1cncc(C(F)(F)F)c1	209822343	PNIPWJXORLTRCA-UHFFFAOYSA-N	171.121	2.082	30	30	AEEC	
CC1CCC(C)(C=O)CC1	306305675	LVLMKMOXYZKZRA-UHFFFAOYSA-N	140.226	2.402	30	30	AEEC	
N#Cc1cccc2c(C(=O)O)cccc12	19801449	YBVPGIIGESADCT-UHFFFAOYSA-N	197.193	2.410	30	30	AEEC	in-vitro
CC/C=C(\C)C(=O)CC	2015595	BDBHRHLQMIKKIB-VOTSOKGWSA-N	126.199	2.322	30	30	AEEC	
COC(OC)/C(C)=N/C1CCCCC1	21997345	RZMKHVCHWZWIMZ-FMIVXFBMSA-N	199.294	2.399	30	30	AEEC	
CC[Si](C#CC(=O)O)(CC)CC	238274130	RSKXVBHFEFTCQJ-UHFFFAOYSA-N	184.311	2.122	30	30	AEEC	
C=C[C@H](O)CCC/C=C/CCC=O	38634585	XQKRBGPNSJDPRL-UFFNRZRYSA-N	182.263	2.239	30	30	AEEC	
C#CC[C@@H]1C=CCCC1	111365380	LEJMBUKQDRWAMR-SECBINFHSA-N	120.195	2.366	30	30	AEEC	
C=C1OC(=O)OC1(CC)CC	34144094	HAVHQVKVFDVVAK-UHFFFAOYSA-N	156.181	2.226	30	30	AEEC	
CCCSc1ncccc1C#N	19870141	NKEGTIFGHDXJJX-UHFFFAOYSA-N	178.260	2.455	30	30	AEEC	
C=CC[C@@]1(C)C[C@@H](C)N(C(C)=O)C1	39126350	FSLIQPQXKXCWES-KOLCDFICSA-N	181.279	2.210	30	30	AEEC	
C=C[C@@H](O)c1ccccc1F	83813491	RBUUKBOIWFZCAG-SECBINFHSA-N	152.168	2.045	30	30	AEEC	
CCC(=NO)C(CC)C(CC)=NO	382572010	PDXXYPZTPKWGIJ-UHFFFAOYSA-N	186.255	2.493	30	30	AEEC	
CC(=NO)c1ccccc1F	252369937	GICWIGFGMGZNGL-UHFFFAOYSA-N	153.156	2.024	30	30	AEEC	
C#C[C@](C)(O)CC[C@H](C)CC	5922146	RCNQUZFTDSPUSO-ZJUUUORDSA-N	154.253	2.197	30	30	AEEC	
C=CC(F)(F)[C@](O)(F)C(F)(F)F	71609669	BHCZKMGRPJFOIL-SCSAIBSYSA-N	194.074	2.028	30	30	AEEC	
C#C[C@@H]1CC2CCC1CC2	691518555	YQEKDYRLRMUPKC-HWOCKDDLSA-N	134.222	2.446	30	30	AEEC	
C=C[C@@H](C)CC(=S)N(C)C	39124537	GWUIHVMKXRIBPU-SSDOTTSWSA-N	157.282	2.088	30	30	AEEC	
Cc1nccc(C#N)c1Br	259725234	OSRDIBSOHAPXJP-UHFFFAOYSA-N	197.035	2.024	30	30	AEEC	
COC(=O)CCCCCCC#N	34260371	RORLVLFXYLXWOM-UHFFFAOYSA-N	169.224	2.024	30	30	AEEC	
N#CC[C@H](N)c1ccc(Cl)cc1	71498576	JRONFOMUFKMLPS-VIFPVBQESA-N	180.638	2.253	30	30	AEEC	
CC[C@@]1(C#N)Cc2ccccc2O1	34527593	URYZSPIYMNYXSS-NSHDSACASA-N	173.215	2.294	30	30	AEEC	
C[C@@H]1CC[C@@H](C(C)(C)S)[C@H](O)C1	34534405	BQQNGLUIXGYKQB-IWSPIJDZSA-N	188.336	2.492	30	30	AEEC	
C#Cc1ccc(C)c(F)c1	58626238	JZWXECJEVNUTPL-UHFFFAOYSA-N	134.153	2.115	30	30	AEEC	
C#C[C@@]12C[C@@H]1CCC2(F)F	2265384716	OHASVELILKIYSR-NKWVEPMBSA-N	142.148	2.055	30	30	AEEC	
C=C[C@@H](C)CNC(=O)c1ccccc1	39126470	DIMJCDBZEOOQPR-SNVBAGLBSA-N	189.258	2.239	30	30	AEEC	
[N-]=[N+]=Nc1ccccc1N	20495219	PLBXFYFBJMNSHS-UHFFFAOYSA-N	134.142	2.211	30	30	AEEC	
C=CCCC[C@@H](O)C1CC1	70593732	CRZNAVSCPGGLOP-SECBINFHSA-N	140.226	2.114	30	30	AEEC	
C/C(Cc1ccc(F)cc1)=N\O	100090930	MTIGMGPOXRUUMD-YRNVUSSQSA-N	167.183	2.218	30	30	AEEC	
C=C[C@]1(C)C[C@]1(F)Cl	137128755	KZJGLYCRUCDVST-PHDIDXHHSA-N	134.581	2.487	30	30	AEEC	
C=C(CC)CC(=O)CC	100107758	AQEWUVMJFCNFIY-UHFFFAOYSA-N	126.199	2.322	30	30	AEEC	
CN=C1CCCCC1	32214667	FFDQGRWCKILEIP-UHFFFAOYSA-N	111.188	2.021	30	30	AEEC	
C[C@@H](CC#N)C(F)(F)F	84327393	OOBDXEOCTPSMHN-BYPYZUCNSA-N	137.104	2.098	30	30	AEEC	
Cc1ccc(C#N)cc1N1CCCC1	86681257	SLBSJZYGICAGDI-UHFFFAOYSA-N	186.258	2.467	30	30	AEEC	in-vitro
CC(C)[C@H]1CC[C@@H](C)C/C1=N\N	196709958	VRHGLODXIVTURM-JARRNNGKSA-N	168.284	2.393	30	30	AEEC	
C=C1C=C[C@@H](C(C)C)C[C@@H]1O	14588402	VKAGFXRPRUAOHV-ZJUUUORDSA-N	152.237	2.136	30	30	AEEC	endogenous,in-man
COc1ccc([C@@H](C)C#N)cc1OC	19728868	ZEOXJCSGZQSIPT-QMMMGPOBSA-N	191.230	2.331	30	30	AEEC	
C=C(C)[C@H]1C=C(C)C(=O)CC1	196110820	OQSXYYCXOWRDDZ-SECBINFHSA-N	150.221	2.488	30	30	AEEC	
C#Cc1cc(N)cc(Br)c1	575453303	CNZBYCHLLPUNST-UHFFFAOYSA-N	196.047	2.013	30	30	AEEC	
C#Cc1ccc(Cl)c(F)c1	58626257	NNYXHVINXMFJNZ-UHFFFAOYSA-N	154.571	2.460	30	30	AEEC	
C=CCN(C/C=C/C)C(=O)OCC	223761701	GYUBYVJPGADPGS-QPJJXVBHSA-N	183.251	2.207	30	30	AEEC	
N#Cc1cc(Cl)c2[nH]ncc2c1	89197257	RVEABSZATGDAHO-UHFFFAOYSA-N	177.594	2.088	30	30	AEEC	
C#CC(=C)CC(C)C	117488237	XJBGJIHHXFXOFJ-UHFFFAOYSA-N	108.184	2.222	30	30	AEEC	
C#Cc1cc(Cl)c(OC)cc1OC	2241741814	RPGSKRQHFYEWDD-UHFFFAOYSA-N	196.633	2.339	30	30	AEEC	
C[C@H]1CC(=O)C=CC1(C)C	5751829	SNCRCXQBWGLTDV-ZETCQYMHSA-N	138.210	2.178	30	30	AEEC	
[N-]=[N+]=Nc1ccccn1	72230801	DIABUJYZLNKYQJ-UHFFFAOYSA-N	120.115	2.023	30	30	AEEC	in-vitro
C#CC1(C)CCCC1	141626906	NNGMTMULEKGSTL-UHFFFAOYSA-N	108.184	2.200	30	30	AEEC	in-vitro
C=C[C@H](C)[C@@H]1C=CCC[C@@H]1O	39059383	KACXTYLCXRBIOL-GUBZILKMSA-N	152.237	2.136	30	30	AEEC	
CS/C(=N/C(C)C)NC(C)C	4300847	NIILKKYZENKKGL-UHFFFAOYSA-N	174.313	2.112	30	30	AEEC	
N#CC(C#N)c1ccccc1Cl	104378469	ZYKSUEBAYLIBNE-UHFFFAOYSA-N	176.606	2.471	30	30	AEEC	
SC[C@@H]1OCCc2ccccc21	70561910	JGJPHYWSLJHCDL-JTQLQIEISA-N	180.272	2.230	30	30	AEEC	
C#CCOC1=CCCC[C@H]1C	39089148	HYNNGILXEDNSQY-SECBINFHSA-N	150.221	2.340	30	30	AEEC	
N#CCCCCCF	2040705	XQPCYRPIZBEDDJ-UHFFFAOYSA-N	115.151	2.040	30	30	AEEC	
C=CCc1cc(F)ccc1O	33464684	HLYCSAINLGEGSJ-UHFFFAOYSA-N	152.168	2.260	30	30	AEEC	
C/C=C\CCCCC=O	44709727	KVNBGNGISDIZRP-IHWYPQMZSA-N	126.199	2.322	30	30	AEEC	endogenous,in-man
C#Cc1sccc1Cl	229948131	QDPIRFHJKPKBPZ-UHFFFAOYSA-N	142.610	2.383	30	30	AEEC	
C=C[C@@H]1CC[C@H]1C=C	2038312	UHHCYAAVGADGGP-HTQZYQBOSA-N	108.184	2.385	30	30	AEEC	
[N-]=[N+]=Nc1cccc(O)c1	142298984	OMXOPNUFEVXGPU-UHFFFAOYSA-N	135.126	2.334	30	30	AEEC	
C#CCCC#Cc1ccccc1	80821711	VAMBVMMFRGBSCD-UHFFFAOYSA-N	154.212	2.452	30	30	AEEC	
C[C@@H](S)C(=O)c1ccccc1	98210150	QYIGYCAYMJIXQH-SSDOTTSWSA-N	166.245	2.188	30	30	AEEC	in-vitro
N#Cc1cc2cccc(O)c2o1	5064469	UKRSCBFPJQDXLY-UHFFFAOYSA-N	159.144	2.010	30	30	AEEC	
CC#CCCCCCCC(=O)O	33822181	NUAZJYOKCYOKIN-UHFFFAOYSA-N	168.236	2.435	30	30	AEEC	
CCOC(=O)c1csc(N=[N+]=[N-])n1	238277355	RQBLJKKTIZWCAR-UHFFFAOYSA-N	198.207	2.262	30	30	AEEC	
C=C[C@@H]1CCC[C@@H](OC(C)=O)C1	5434251	MFFQZYIDSYOHOP-NXEZZACHSA-N	168.236	2.294	30	30	AEEC	
CC1=C2CCCC(=O)[C@]2(C)CCC1=O	1730070	YMSJMUXZPBXLSI-GFCCVEGCSA-N	192.258	2.425	30	30	AEEC	in-vitro
C=CC[C@@H]1CCCCO1	34539650	SJLROWLNDRDYCL-MRVPVSSYSA-N	126.199	2.132	30	30	AEEC	
C(=N/N1Cc2occc21)\c1ccco1	238790922	WQBLSSWRXKHJBH-IZZDOVSWSA-N	188.186	2.227	30	30	AEEC	
C=C1CCC(C(=C)CO)CC1	2011501	SDDQNZKSVASSFO-UHFFFAOYSA-N	152.237	2.281	30	30	AEEC	
C=C[C@H](C)[C@H]1C=CCC[C@H]1O	306785710	KACXTYLCXRBIOL-IVZWLZJFSA-N	152.237	2.136	30	30	AEEC	
C=CCCC(=O)c1ccco1	70593553	OAPBYJHRDZXZDS-UHFFFAOYSA-N	150.177	2.429	30	30	AEEC	in-vitro
C#C[C@@H](C)CSCC	231191761	XHRZPFAQVGVXET-SSDOTTSWSA-N	128.240	2.009	30	30	AEEC	
CC#Cc1ccc(N(C)C)cc1	39081333	MBCJMBITMRVQSJ-UHFFFAOYSA-N	159.232	2.124	30	30	AEEC	
CC1=CC[C@]2(CC1)O[C@H]2C	39131946	WBMQKLJSBXWZTH-DTWKUNHWSA-N	138.210	2.274	30	30	AEEC	
C=C1C[C@H]2CC[C@@]1(NC(C)=O)C2(C)C	100224372	KBZLRPOKEGQJAF-PWSUYJOCSA-N	193.290	2.257	30	30	AEEC	
SC[C@@H]1CC[C@@H]2C[C@@H]2C1	403100158	COXCNUAHIJVWPW-PRJMDXOYSA-N	142.267	2.352	30	30	AEEC	in-vitro
C[C@]12CCCC=C1C(=O)CC2	39111451	KXSNHTBGNIRZKG-SNVBAGLBSA-N	150.221	2.466	30	30	AEEC	
Cc1c(C#N)ccc(C#N)c1C	104391105	ZFJAONKADPJUSU-UHFFFAOYSA-N	156.188	2.047	30	30	AEEC	in-vitro
C=C(F)C1(CC(=O)O)CCC1	725378768	UYTIQSGHGFYSJE-UHFFFAOYSA-N	158.172	2.115	30	30	AEEC	
N#C[C@@H]1CCOC2(CCCC2)C1	86903740	JWVFOJFNIKLELF-SECBINFHSA-N	165.236	2.249	30	30	AEEC	
C#Cc1cnc(C2CC2)s1	606246401	YKJFVFWZAQNZEA-UHFFFAOYSA-N	149.218	2.002	30	30	AEEC	
C=C1C(=O)C=C(C)CC1(C)C	39059202	YNFCLQKIJIQXKU-UHFFFAOYSA-N	150.221	2.488	30	30	AEEC	
CO[C@]1(C#N)CCC[C@@H](C)C1	39089202	MSADHHWUMBFYSI-RKDXNWHRSA-N	153.225	2.105	30	30	AEEC	
CC(C)c1ccc(/C=N\O)o1	39103176	PPMCBXGWOPGGGF-UITAMQMPSA-N	153.181	2.211	30	30	AEEC	
CCCCCCC#CCC(=O)O	85482211	KIZIQHLTPZNNRL-UHFFFAOYSA-N	168.236	2.435	30	30	AEEC	
C=C(C)C(O)(CC)CC	86018356	BAOTXSZKOXOEDV-UHFFFAOYSA-N	128.215	2.114	30	30	AEEC	
N#Cc1ccn2cc(Cl)ccc12	199309874	INIPTMHVGODLBV-UHFFFAOYSA-N	176.606	2.464	30	30	AEEC	
C=C[C@@H](O)C[C@@H]1C[C@H]2CC[C@H]1C2	102245921	AIXNUOOVGKWJBW-XWLWVQCSSA-N	166.264	2.360	30	30	AEEC	in-vitro
CC1(C)CC(=NO)C[C@]2(CC=NO2)C1	254342447	KLWQSMJZDUOEQT-SNVBAGLBSA-N	196.250	2.172	30	30	AEEC	
CCCC[C@@H](C)C#N	38350006	PZYFAYMXLISRGL-SSDOTTSWSA-N	111.188	2.336	30	30	AEEC	
C[C@@]1(C#N)CCOc2ccccc21	83791933	JOHSDEGZPWKCIO-NSHDSACASA-N	173.215	2.250	30	30	AEEC	
C#C[C@@]12C[C@H]1CCC2(F)F	2265384717	OHASVELILKIYSR-RNFRBKRXSA-N	142.148	2.055	30	30	AEEC	
C#C[C@](C)(O)CC[C@@H](C)CC	5924749	RCNQUZFTDSPUSO-UWVGGRQHSA-N	154.253	2.197	30	30	AEEC	
CC/C=C/[C@@H](C=O)CC	38281963	UQHUGDVZNYJETO-GJIOHYHPSA-N	126.199	2.178	30	30	AEEC	
C=CC[C@@H]1[C@@H](O)CCC[C@H]1C	34454876	MXNNWRDKFQPYSS-UTLUCORTSA-N	154.253	2.360	30	30	AEEC	
C[C@]12CCCC[C@@H]1C2(C#N)C#N	138917147	TYJLWZPRKJYGNN-IUCAKERBSA-N	160.220	2.230	30	30	AEEC	
C#C[C@]12C[C@H]1CCC2(F)F	2265384718	OHASVELILKIYSR-RQJHMYQMSA-N	142.148	2.055	30	30	AEEC	
CC(C)(C)SCCS	32163207	WBOABOGBRQWNPV-UHFFFAOYSA-N	150.312	2.448	30	30	AEEC	in-vitro
O/N=C1/CC[C@H]2CCCC[C@H]12	100222746	XVCRTDFJYAUMOC-TWEHFBLQSA-N	153.225	2.417	30	30	AEEC	
CCSc1ccc(C#N)cn1	110261	ZKBTTYUIHOINKS-UHFFFAOYSA-N	164.233	2.065	30	30	AEEC	
C[C@@]1(C#N)CC(F)(F)C1(F)F	2265385376	PSJNBPZVTSLIKA-BYPYZUCNSA-N	167.105	2.191	30	30	AEEC	
C=C(CC(F)(F)F)C(=O)OCC	38434349	WNOTVFSBHSWSCZ-UHFFFAOYSA-N	182.141	2.058	30	30	AEEC	in-vitro
C[C@@H](C#N)c1ccc(O)cc1	5734644	BTNSSVRIZUUYGM-ZETCQYMHSA-N	147.177	2.019	30	30	AEEC	
C=CCC(CC=C)C(=O)OCC	21983316	UJPKJTLFVKISHN-UHFFFAOYSA-N	168.236	2.318	30	30	AEEC	
Cc1cccc(C#N)c1S	60324719	VMPHWIOWOVYWKZ-UHFFFAOYSA-N	149.218	2.155	30	30	AEEC	in-vitro
C[C@H](C#N)[Si](C)(C)C	196009529	WISPPBDNOQXVLN-ZCFIWIBFSA-N	127.263	2.238	30	30	AEEC	in-vitro
SCc1ccc(Cl)o1	238724343	REVYLUIPSMIEEO-UHFFFAOYSA-N	148.614	2.363	30	30	AEEC	
N#C[C@H](F)c1cccc(F)c1	107276227	SFMARDRRQQIQDZ-QMMMGPOBSA-N	153.131	2.360	30	30	AEEC	
CC1(CCCS)CC1	885223830	KUOCISIISYPBBJ-UHFFFAOYSA-N	130.256	2.497	30	30	AEEC	
C=CCOC(=O)C1CCCCC1	31317825	AIPJCMMALQPRMK-UHFFFAOYSA-N	168.236	2.296	30	30	AEEC	
C=CCCC[C@H](C)[C@@H](C)O	38582266	AQKLLSFYOWLPKI-DTWKUNHWSA-N	142.242	2.360	30	30	AEEC	
N#C[C@@H]1C[C@@H]1c1ccc(F)cc1	39088888	OVPOMMOAYYSVOO-WCBMZHEXSA-N	161.179	2.453	30	30	AEEC	
C#Cc1ccc(SC)cc1	58626254	LLDBWBLRNOTXLL-UHFFFAOYSA-N	148.230	2.390	30	30	AEEC	
C=CCC[C@H](C)C[C@@H](C)O	82812056	QGJZYOPWYGEGFR-DTWKUNHWSA-N	142.242	2.360	30	30	AEEC	
N#Cc1c(F)c(F)nc(F)c1Cl	725262708	VNXRNPPZNTWAKD-UHFFFAOYSA-N	192.527	2.024	30	30	AEEC	
O=C[C@@H]1C[C@@H]1Cc1ccccc1	39060550	SQBGPKWXKCEUGN-QWRGUYRKSA-N	160.216	2.064	30	30	AEEC	
C#Cc1cc(Br)co1	307359484	FGZNKPSEXYJNPQ-UHFFFAOYSA-N	170.993	2.023	30	30	AEEC	
C#Cc1cccc(F)c1Cl	606245181	IPZVBJPQAKVHHZ-UHFFFAOYSA-N	154.571	2.460	30	30	AEEC	
O=CCCc1c[nH]c2ccccc12	107163963	OBNFCFYSFICKKX-UHFFFAOYSA-N	173.215	2.299	30	30	AEEC	in-vitro
C#CC1(CC)CCC1	687581195	VLKVEBOYJPLSOH-UHFFFAOYSA-N	108.184	2.200	30	30	AEEC	
C=C1CCC(=C)C1	118197927	DPUPESLAFGZQOY-UHFFFAOYSA-N	94.157	2.283	30	30	AEEC	
C=CC[C@@](C)(O)c1ccc(OC)cc1	8689880	IAHNXWMGXSPAHT-GFCCVEGCSA-N	192.258	2.479	30	30	AEEC	in-vitro
[N-]=[N+]=Nc1ccc2c(c1)OCO2	205281958	BFRDBAYUGTXTCE-UHFFFAOYSA-N	163.136	2.357	30	30	AEEC	
CN(C)N=Cc1ccc(Cl)cc1	254440041	JWRGEPOIPOSDQN-UHFFFAOYSA-N	182.654	2.236	30	30	AEEC	
SC[C@@H]1CC[C@@H]2C[C@H]2C1	403100152	COXCNUAHIJVWPW-BWZBUEFSSA-N	142.267	2.352	30	30	AEEC	in-vitro
N#CCCC(=O)c1cc(F)cc(F)c1	84931924	OCKQVWZAGFLPND-UHFFFAOYSA-N	195.168	2.451	30	30	AEEC	
CCCC[C@H](C)C#N	2578917	PZYFAYMXLISRGL-ZETCQYMHSA-N	111.188	2.336	30	30	AEEC	
C=C1CCCc2cccnc21	20975847	LFHOFRHETFNXQB-UHFFFAOYSA-N	145.205	2.431	30	30	AEEC	
CC(C)OC1=CC(=O)CCC1	5760838	IISFUJKHMFGYOU-UHFFFAOYSA-N	154.209	2.048	30	30	AEEC	
O=[N+]([O-])c1cccc(CCS)c1	34599452	BXPYAIBYWMKAAC-UHFFFAOYSA-N	183.232	2.067	30	30	AEEC	
O=C[C@@H]1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	257136622	GYCQGFPKRVWXQT-FBDQPXRJSA-N	164.248	2.258	30	30	AEEC	
Cc1cc(C)c(C#N)c(OC(C)C)n1	75102	QCYRARPWKZTMGE-UHFFFAOYSA-N	190.246	2.357	30	30	AEEC	
COc1ccc(Cl)c(CC#N)c1	44370029	KBQRQQFFSGMVHL-UHFFFAOYSA-N	181.622	2.415	30	30	AEEC	
O=C1C=C2CCCCC[C@H]2C1	106167752	LPTBBUOSXDRPJK-VIFPVBQESA-N	150.221	2.466	30	30	AEEC	
CCCC[C@H](CC)COCC=O	5822140	IIBNIMNYBVUIAL-JTQLQIEISA-N	172.268	2.418	30	30	AEEC	
Cc1ccoc1CS	39345793	KEFXLWKSKONRCZ-UHFFFAOYSA-N	128.196	2.018	30	30	AEEC	
Cc1c(C#N)ccc([N+](=O)[O-])c1C	44185472	UCGNNMMSNHKPDW-UHFFFAOYSA-N	176.175	2.083	30	30	AEEC	in-vitro
C#CC[C@@H](O)CCCCCC	82679760	KBUOIXPROFWBTA-SNVBAGLBSA-N	154.253	2.341	30	30	AEEC	
C=C(C)C#Cc1cc(O)ccc1O	5158145	ZUEGEPDZNAILQJ-UHFFFAOYSA-N	174.199	2.025	30	30	AEEC	
C=C[C@@H](N)Cc1ccc(Cl)cc1	83945124	QXSMZGIJFXIKJR-SNVBAGLBSA-N	181.666	2.396	30	30	AEEC	
C=CCC[C@H]1[C@@H](C(=O)O)C1(C)C	32182789	UHIUCFVKSZCCNJ-YUMQZZPRSA-N	168.236	2.309	30	30	AEEC	
Cc1cccc2nc(C#N)oc12	45820520	LRRWUNAPTPQVDP-UHFFFAOYSA-N	158.160	2.008	30	30	AEEC	
C[C@H]1[C@H]2C=C[C@H](C2)[C@@]1(C)C=O	95924561	MWIMNADEOQZXBT-QEYWKRMJSA-N	150.221	2.034	30	30	AEEC	
COc1cc(CCC#N)cc(OC)c1	104527230	BVDMDQUQOAXBTE-UHFFFAOYSA-N	191.230	2.160	30	30	AEEC	
SCC1=CCCCC1	114565046	NYNUCRXMIKSERX-UHFFFAOYSA-N	128.240	2.417	30	30	AEEC	
C[C@@H](C#N)CNC[C@@H]1CC=CCC1	45630103	LGBQYUSQAJPISD-WDEREUQCSA-N	178.279	2.092	30	30	AEEC	
O=CCC1=CCCCC1	39320519	PBOBLKQSJBKASY-UHFFFAOYSA-N	124.183	2.076	30	30	AEEC	
C1CC[C@]23O[C@H]2CCC[C@@H]3C1	2265351794	SDCLTPWHBOQRCV-LPEHRKFASA-N	152.237	2.498	30	30	AEEC	
CC(=O)C1=C[C@@H]2CCCC[C@H]12	100219982	DHMBFRHGXHLTGE-IUCAKERBSA-N	150.221	2.322	30	30	AEEC	
C#Cc1cc(F)ccc1C	62605334	KJDUKRMQGGEDBY-UHFFFAOYSA-N	134.153	2.115	30	30	AEEC	
C=C(C)C(CC)(CC)C(=O)O	32155135	WJGXGAZSWVYUCA-UHFFFAOYSA-N	156.225	2.454	30	30	AEEC	
CCC#CCCCCCCO	39017285	ONKNSJPNHJFPCP-UHFFFAOYSA-N	154.253	2.343	30	30	AEEC	
C#CC[C@@H](CCCCC)C(=O)O	5820981	ZZDSHRABQMWUNE-VIFPVBQESA-N	168.236	2.291	30	30	AEEC	
COC[C@@H](S)c1ccccc1	197958056	KMJOANZKMSCULR-SECBINFHSA-N	168.261	2.304	30	30	AEEC	
Cc1ccc(S)c(C#N)c1	60324718	KIUBOJIEPGCLNI-UHFFFAOYSA-N	149.218	2.155	30	30	AEEC	
C=C[C@@]1(C(C)=O)C[C@H]2C=C[C@H]1C2	100221233	YJJDZAAOQGQPMN-DCAQKATOSA-N	162.232	2.344	30	30	AEEC	
CN[C@@H](C)[C@H](S)c1ccccc1	5298947	QTTCJJGIROEAEK-WPRPVWTQSA-N	181.304	2.265	30	30	AEEC	
CC(C)(C)Nc1cc(C#N)ccn1	19515858	VYXMKEHFMRMLDO-UHFFFAOYSA-N	175.235	2.164	30	30	AEEC	
C#Cc1ccc(C(F)F)nc1	209815703	FXTGUIJWLBREIU-UHFFFAOYSA-N	153.131	2.001	30	30	AEEC	
C#C[C@@H]1CCCCCS1	34127629	JITSBNQAMUNGBH-MRVPVSSYSA-N	140.251	2.295	30	30	AEEC	
N#CC(F)(F)C(=O)c1ccccc1	39054990	SKGHUYIMVHKRBC-UHFFFAOYSA-N	181.141	2.028	30	30	AEEC	
O=C1CCC=C1C1CCCC1	111398216	IAHUXRDIKWJXQM-UHFFFAOYSA-N	150.221	2.466	30	30	AEEC	
CC(C)(C)O[C@H]1C[C@H](S)C1	2265384968	LQEDXPFREGVZIG-LJGSYFOKSA-N	160.282	2.262	30	30	AEEC	
CC1=CC=CC(C)(C)C1=O	5457400	HRIODPQRCSAJMO-UHFFFAOYSA-N	136.194	2.098	30	30	AEEC	
CC1=C(O)C(=O)[C@@]2(C(C)C)C[C@H]12	100266864	BQLGTGPKWAIGFH-GMSGAONNSA-N	166.220	2.063	30	30	AEEC	
CS[C@@H]1CCC[C@@H]1C#N	38063646	QPYGJORCDHTOBG-RNFRBKRXSA-N	141.239	2.042	30	30	AEEC	
C=C(/C=N/NC(C)C)CCC	38823003	IMGUGCJNSIIXAW-JXMROGBWSA-N	154.257	2.327	30	30	AEEC	
C#CC(C)(C)C1CC1	79326580	RIZYFRDWKXQNFS-UHFFFAOYSA-N	108.184	2.056	30	30	AEEC	
C=C(C)[C@@H]1O[C@]12[C@H]1CCC[C@H]12	256073621	JDEISYIHWXBHEP-JXUBOQSCSA-N	150.221	2.130	30	30	AEEC	
C=CCNC(=O)NC(CCC)CCC	3599270	ZUQYRNJZPLAUMM-UHFFFAOYSA-N	198.310	2.440	30	30	AEEC	
CC[C@H](C)[C@@](C#N)(CC)C(=O)OC	33606131	ACADKHGAMCGGHY-WPRPVWTQSA-N	183.251	2.125	30	30	AEEC	
C=C[C@H](C)CNC(=O)OC(C)(C)C	35304781	LZWRRSKCTAXZSH-QMMMGPOBSA-N	185.267	2.333	30	30	AEEC	
CO/N=C/c1ccccc1Cl	38823924	VZBJPVGVQZGIFN-UXBLZVDNSA-N	169.611	2.320	30	30	AEEC	
C=CCCCC(=O)[C@@]1(C)CCCO1	87226872	UZDIVOGKCIPVCN-LLVKDONJSA-N	182.263	2.481	30	30	AEEC	
N#CCc1cnc(Cl)c(Cl)c1	95348294	WQZMGKXBEWNAFP-UHFFFAOYSA-N	187.029	2.454	30	30	AEEC	in-vitro
C#CCC1(OC(N)=O)CCCCCC1	104376180	MLNSMPDCOUPQCA-UHFFFAOYSA-N	195.262	2.198	30	30	AEEC	
CC(C)[C@H]1C=CC(=NO)CC1	382643345	ZEZLEDVCUGBUFB-QMMMGPOBSA-N	153.225	2.439	30	30	AEEC	
C[C@H](C#N)c1ccc(O)cc1	5751061	BTNSSVRIZUUYGM-SSDOTTSWSA-N	147.177	2.019	30	30	AEEC	
C=CCCNCCCCC	70591239	LPTNSDYKBGRTJC-UHFFFAOYSA-N	141.258	2.342	30	30	AEEC	
CC1=CO[C@@H](C(C)C)[C@@H](C)C1=O	39104295	GWJORPKOMIUMKU-WPRPVWTQSA-N	168.236	2.150	30	30	AEEC	
C=CC[C@H]1OC12CCCC2	39131968	KXLRTAMJAGHCCT-MRVPVSSYSA-N	138.210	2.274	30	30	AEEC	
N#Cc1ncc(F)cc1C(F)(F)F	85344999	COQZJFJCFXHKLO-UHFFFAOYSA-N	190.099	2.111	30	30	AEEC	
CCC1=CO[C@@](C=O)(CC)CC1	4743295	SQZVYXOKAXPDKY-JTQLQIEISA-N	168.236	2.438	30	30	AEEC	
C#Cc1c(F)cccc1Cl	78638116	WOXZDKIPMCBQJL-UHFFFAOYSA-N	154.571	2.460	30	30	AEEC	
C=C[C@H](N)Cc1ccc(Cl)cc1	83945123	QXSMZGIJFXIKJR-JTQLQIEISA-N	181.666	2.396	30	30	AEEC	
C#Cc1ccc(N)cc1Br	104462758	BFQOXHSDCMCSEL-UHFFFAOYSA-N	196.047	2.013	30	30	AEEC	
N#Cc1cccnc1Nc1ccccn1	137821026	SCALIVQZWALLKF-UHFFFAOYSA-N	196.213	2.092	30	30	AEEC	
CCCC[C@H](C)CC=O	5821998	KKFRYFDYAVLCHJ-QMMMGPOBSA-N	128.215	2.402	30	30	AEEC	
CC1(C#N)CCCC1	75517772	OZYDARRKCCHJOL-UHFFFAOYSA-N	109.172	2.090	30	30	AEEC	in-vitro
Cc1cc2nc(CC#N)[nH]c2cc1F	107288245	KVBYRTBZPSGKOK-UHFFFAOYSA-N	189.193	2.077	30	30	AEEC	
C=C1C[C@@H](C#N)C1(C)C	2034320	WMRQQFSYNXFYJW-ZETCQYMHSA-N	121.183	2.112	30	30	AEEC	
CC1=CC(=O)[C@]2(C(C)C)C[C@@H]12	101108548	LTTVJAQLCIHAFV-WPRPVWTQSA-N	150.221	2.178	30	30	AEEC	
C=C(C)[C@H]1OC12[C@@H]1CCC[C@H]12	256073620	JDEISYIHWXBHEP-IWSPIJDZSA-N	150.221	2.130	30	30	AEEC	
CCC[C@H](C)[C@@H]1O[C@H]1C	34361415	CAGHUMFSQKAFSH-FXQIFTODSA-N	128.215	2.210	30	30	AEEC	
Cc1ccc(CCC=O)c(C)c1	34515073	RQYHMTCEAIWOPC-UHFFFAOYSA-N	162.232	2.435	30	30	AEEC	
O=C1C=COC2(CCCCC2)C1	39205493	ZXEKRGHNCVDXPC-UHFFFAOYSA-N	166.220	2.192	30	30	AEEC	in-vitro
C=CC[C@@H]1CC[C@H]2O[C@@H]2C1	100047102	YAFVAUVQNGYKJV-IWSPIJDZSA-N	138.210	2.130	30	30	AEEC	
C=CC[C@@H]1CC[C@H]2O[C@H]2C1	256067562	YAFVAUVQNGYKJV-HLTSFMKQSA-N	138.210	2.130	30	30	AEEC	
O=C1C=CCCCCC1	18127797	NSHQAIKRVDXIMX-UHFFFAOYSA-N	124.183	2.076	30	30	AEEC	in-vitro
C[C@@H]1C=CCC[C@]1(C)C=O	33650169	CYGGTUUCLIFNIU-RKDXNWHRSA-N	138.210	2.178	30	30	AEEC	
C[C@H]1[C@H]2C=C[C@@H](C2)[C@@]1(C)C=O	100090037	MWIMNADEOQZXBT-XKNYDFJKSA-N	150.221	2.034	30	30	AEEC	
N#Cc1cnc(-c2cccc(F)c2)nc1	35323393	ZXSZUCRVSWGKCX-UHFFFAOYSA-N	199.188	2.154	30	30	AEEC	in-vitro
Cc1cc(Cl)cnc1CC#N	44369583	NPOIFANVHWELEV-UHFFFAOYSA-N	166.611	2.110	30	30	AEEC	
C#Cc1cc(F)c(F)c(F)c1F	95629867	KHCXBFMQVYTILV-UHFFFAOYSA-N	174.096	2.224	30	30	AEEC	
N#CCc1nc2c(s1)CCCC2	15042710	DIXLFXNSSJPILC-UHFFFAOYSA-N	178.260	2.088	30	30	AEEC	
C=C(C)c1ccnc([C@@H](C)O)c1	39071393	MXHFNJLDXMYSAO-MRVPVSSYSA-N	163.220	2.168	30	30	AEEC	
N#C[C@]12CCCCC1=CC(=O)CC2	39111443	SMTLQNPPMNWICZ-LLVKDONJSA-N	175.231	2.360	30	30	AEEC	
C#CC(CC)CC	111335623	WGWGXWSBPXLXTA-UHFFFAOYSA-N	96.173	2.056	30	30	AEEC	
CC(C)OC1(C=O)CC(C)(C)C1	306309791	SIGXCOBCWHJBBN-UHFFFAOYSA-N	170.252	2.169	30	30	AEEC	
N#CCc1cccc2c1CCC2	196352739	XCZMFHYPOXTCOY-UHFFFAOYSA-N	157.216	2.241	30	30	AEEC	
N#Cc1c(N)[nH]c2cc(Cl)ccc12	19471335	LVHBBAXKJVAHAR-UHFFFAOYSA-N	191.621	2.275	30	30	AEEC	in-vitro
C[C@H](C#N)CNCC1CCCCC1	37247579	MFBJLAVTPYCFTI-SNVBAGLBSA-N	180.295	2.316	30	30	AEEC	
C#Cc1ccc2scnc2c1	217396044	HUBHBQCXWJSNTI-UHFFFAOYSA-N	159.213	2.278	30	30	AEEC	
CC[C@@H](C#N)c1nccs1	259479658	MNIKOVUWRQRGIP-LURJTMIESA-N	152.222	2.160	30	30	AEEC	
Cn1c(C#N)cc(Cl)c1Cl	2265360038	RKUBAYNRTVRCPF-UHFFFAOYSA-N	175.018	2.204	30	30	AEEC	
CC(=O)C1=CCCC[C@@H]1C	39068826	IOSIUOQFBVPZPC-ZETCQYMHSA-N	138.210	2.322	30	30	AEEC	
N#C[C@H]1CCCCC1(F)F	107257942	JYJPINRCFRGLSI-ZCFIWIBFSA-N	145.152	2.335	30	30	AEEC	
N#CC(C#N)c1cc(F)cc(F)c1F	238856338	VQLDASZDPSMLRZ-UHFFFAOYSA-N	196.131	2.235	30	30	AEEC	in-vitro
C=C[C@@H](C)CNC(=O)OC(C)(C)C	202682065	LZWRRSKCTAXZSH-MRVPVSSYSA-N	185.267	2.333	30	30	AEEC	
C=C1Cc2ccccc2C1	82762013	BQECFJSPBNHJSI-UHFFFAOYSA-N	130.190	2.341	30	30	AEEC	
N#C[C@@H]1Cc2ccc(F)cc2C1	238614948	RUWKRCHQDBGYPC-SSDOTTSWSA-N	161.179	2.064	30	30	AEEC	
C#CCOC1=CCCC[C@@H]1C	39089149	HYNNGILXEDNSQY-VIFPVBQESA-N	150.221	2.340	30	30	AEEC	
C=C1C=C[C@@H]2O[C@@H]2CCC1	100137846	RGGDTPRZIRLEKX-BDAKNGLRSA-N	136.194	2.050	30	30	AEEC	
N#CC[C@H]1OCCc2ccccc21	70561903	BCDUGJGMPGSWGG-LLVKDONJSA-N	173.215	2.214	30	30	AEEC	
C=CCOCCOCc1ccccc1	144046360	UASJAJOTRWNBIM-UHFFFAOYSA-N	192.258	2.406	30	30	AEEC	
C=CC/C(C)=C/C(C)=O	39068116	DAJDVEKGELIWBV-VOTSOKGWSA-N	124.183	2.098	30	30	AEEC	
CO[C@@H](CS)c1ccccc1	117929450	PRGAQVLOLSFEDM-VIFPVBQESA-N	168.261	2.304	30	30	AEEC	
CC(C)(C)CCC=O	34621545	DZWACSVTJIDBDB-UHFFFAOYSA-N	114.188	2.012	30	30	AEEC	in-vitro
CS[C@H]1CCC[C@H]1C#N	38063649	QPYGJORCDHTOBG-BQBZGAKWSA-N	141.239	2.042	30	30	AEEC	
[N-]=[N+]=Nc1ncc(Br)cn1	87667282	LWNBYVTWYQENKY-UHFFFAOYSA-N	199.999	2.181	30	30	AEEC	in-vitro
C#Cc1ccc(C2CCNCC2)cc1	145586410	SSTFHDWSGFRESA-UHFFFAOYSA-N	185.270	2.135	30	30	AEEC	
C=CC(=C)C[C@H]1CCCC1=O	39111470	CQZIPXDYBFCAOI-SECBINFHSA-N	150.221	2.488	30	30	AEEC	
C#CCCCCCCOC(C)=O	5437854	PCEZZOCIWUWDLG-UHFFFAOYSA-N	168.236	2.133	30	30	AEEC	
N#C[C@@H]1CCc2cccc(F)c21	238551138	HTFOXAKMXJJQKB-QMMMGPOBSA-N	161.179	2.379	30	30	AEEC	
C[C@@H]1CC(C)(C)C=CC1=O	6030681	PLXVUZMJQPEWPH-SSDOTTSWSA-N	138.210	2.178	30	30	AEEC	
C=CCOC(=O)NC=Cc1ccco1	2265233846	OFVSDMPPVLPTIY-UHFFFAOYSA-N	193.202	2.163	30	30	AEEC	
C[C@H](C=O)CC(C)(C)C	34077693	PJLOOIXLBYOPHW-ZETCQYMHSA-N	128.215	2.258	30	30	AEEC	in-vitro
C[C@H]1C[C@H]1c1ccc(C=NO)o1	252391094	VZUDSGVZOPMZEU-POYBYMJQSA-N	165.192	2.211	30	30	AEEC	
CC1=C(C(C)C)C(=O)CC1	5766042	MZTOBWCRJYWMLL-UHFFFAOYSA-N	138.210	2.322	30	30	AEEC	
C=C[C@@]1(C)C[C@@]1(F)Cl	137128619	KZJGLYCRUCDVST-WDSKDSINSA-N	134.581	2.487	30	30	AEEC	
N#CCc1cc(C(F)(F)F)co1	214090212	PRIIHSNDTCPETH-UHFFFAOYSA-N	175.109	2.364	30	30	AEEC	
CC(C)(C)c1ccc(C#N)nc1	147868557	XJKLULVLIXYFKV-UHFFFAOYSA-N	160.220	2.251	30	30	AEEC	
C#C[C@]12CCCC[C@H]1S2	39049356	KCEJEDCUHKQEOK-SFYZADRCSA-N	138.235	2.048	30	30	AEEC	
COc1cc(Cl)cc(CC#N)c1	114154281	NREQDYYHKLEOPH-UHFFFAOYSA-N	181.622	2.415	30	30	AEEC	in-vitro
N#C[C@@]1(c2ccccc2)CCC(=O)C1	75576880	XQRHZWLLYHCYQW-GFCCVEGCSA-N	185.226	2.201	30	30	AEEC	
ON=C1c2ccccc2-c2ncccc21	254291713	NWAOQEFDCMNPGW-UHFFFAOYSA-N	196.209	2.289	30	30	AEEC	
CC1=CC(=O)[C@@]2(C(C)C)C[C@H]12	101108546	LTTVJAQLCIHAFV-PSASIEDQSA-N	150.221	2.178	30	30	AEEC	
C=CC[C@H]1CCCCO1	34539653	SJLROWLNDRDYCL-QMMMGPOBSA-N	126.199	2.132	30	30	AEEC	
CC(C)(C)Oc1ccc(C#N)cn1	20514092	BQRIHOKZPGJPDC-UHFFFAOYSA-N	176.219	2.131	30	30	AEEC	in-vitro
C=CC[C@H](C(=O)O)[C@H]1C=CCC1	1691692	UOSVWXJMXKEOON-IUCAKERBSA-N	166.220	2.230	30	30	AEEC	
N#CCc1cccc(-c2ccn[nH]2)c1	44368629	FAUWBVLVQSVAFJ-UHFFFAOYSA-N	183.214	2.143	30	30	AEEC	
CC(C)=NC(=O)c1ccccc1	95923417	TUYYEVFJQGXDSE-UHFFFAOYSA-N	161.204	2.308	30	30	AEEC	
C=CCc1ccccc1[N+](=O)[O-]	21990648	OALFDWPAELOMNW-UHFFFAOYSA-N	163.176	2.323	30	30	AEEC	
CS[C@H]1CCC[C@@H]1C#N	38063647	QPYGJORCDHTOBG-RQJHMYQMSA-N	141.239	2.042	30	30	AEEC	
CC(=O)C1=CCCC[C@H]1C	39068825	IOSIUOQFBVPZPC-SSDOTTSWSA-N	138.210	2.322	30	30	AEEC	
C=CC[C@]1(C)C[C@H](C)N(C(C)=O)C1	39126349	FSLIQPQXKXCWES-GXSJLCMTSA-N	181.279	2.210	30	30	AEEC	
CC1(C)C[C@H](C#N)C(C)(C)O1	86927185	CFPHPDRFGNSVAV-SSDOTTSWSA-N	153.225	2.104	30	30	AEEC	
CC(C)C1=CC[C@@H](C)C1=O	85947793	JSIJNCSVIGPGDV-SSDOTTSWSA-N	138.210	2.178	30	30	AEEC	endogenous,in-man
O=C(C1=CCC=CC1)C(F)(F)F	39054893	WXRNCOBGAGXIOF-UHFFFAOYSA-N	176.137	2.394	30	30	AEEC	
CC1=C(O)C(=O)[C@]2(C(C)C)C[C@H]12	39104067	BQLGTGPKWAIGFH-XCBNKYQSSA-N	166.220	2.063	30	30	AEEC	
N#Cc1cscc1Cl	96190476	BIRJVBDJFFRUKU-UHFFFAOYSA-N	143.598	2.273	30	30	AEEC	
C=CCNc1ccc(C#N)cc1	19867768	CEFYXGLOSWZHDA-UHFFFAOYSA-N	158.204	2.156	30	30	AEEC	
CC(C)(C)Oc1ccc(N)cc1C#N	41021527	AWAUJUHCMWPJJA-UHFFFAOYSA-N	190.246	2.318	30	30	AEEC	
CC1(C)CC=C(Br)C1=O	218707522	OTQZEAJAEGMZRK-UHFFFAOYSA-N	189.052	2.264	30	30	AEEC	
CC(C)(C#N)c1ccc2c(c1)OCO2	37934421	CBBJHDSNBQSHIN-UHFFFAOYSA-N	189.214	2.216	30	30	AEEC	
COc1cccc2c1CC[C@H]2C#N	41198669	XCPWFKMDMIRUAO-QMMMGPOBSA-N	173.215	2.249	30	30	AEEC	
C=CC[C@H]1CCCC[C@@H]1N	39338615	FHBMYNJEZCLYTL-IUCAKERBSA-N	139.242	2.080	30	30	AEEC	
N#Cc1cnc2cnccc2c1Cl	238560779	RCDBOCBHIVXVGQ-UHFFFAOYSA-N	189.605	2.155	30	30	AEEC	
CC(C)=NOC[Si](C)(C)C	196651411	YSHUIDBMKBGJAO-UHFFFAOYSA-N	159.305	2.276	30	30	AEEC	
C#C[C@H]1CCC(F)(F)C1	685954788	WNKMZJLDOMTVLW-LURJTMIESA-N	130.137	2.055	30	30	AEEC	
C=C1C[C@H](C#N)C1(C)C	2034317	WMRQQFSYNXFYJW-SSDOTTSWSA-N	121.183	2.112	30	30	AEEC	
Cc1ccc(N=[N+]=[N-])cn1	72231173	HACNCSXWNOMYDX-UHFFFAOYSA-N	134.142	2.332	30	30	AEEC	
C[C@@H]1O[C@@H]1c1ccccc1	4529242	YVCOJTATJWDGEU-CBAPKCEASA-N	134.178	2.146	30	30	AEEC	
CC1(C)OB(C23CC2C3)OC1(C)C	2265360044	WHAZEZRBZRDWAN-UHFFFAOYSA-N	180.056	2.243	30	30	AEEC	
C=C(C)Cc1cccc([N+](=O)[O-])c1O	31308878	MBISKJZSPFHJSO-UHFFFAOYSA-N	193.202	2.419	30	30	AEEC	
C[C@H]1CCC[C@@H](C)[C@@H]1C=O	100208428	XXGMGNSKVTYPDN-BRPSZJMVSA-N	140.226	2.258	30	30	AEEC	
CC[C@@H](C)[C@H](C=O)CC	33506649	FBQWJRWQCDONFI-SFYZADRCSA-N	128.215	2.258	30	30	AEEC	
CC[C@H](C)OS(=O)O[C@@H](C)CC	114568412	RZIOGLWQPURKKN-YUMQZZPRSA-N	194.296	2.195	30	30	AEEC	
N#CCSc1ccccc1[N+](=O)[O-]	35286748	ZSHQWLLHLKHCCZ-UHFFFAOYSA-N	194.215	2.210	30	30	AEEC	
C=C[C@@H](O)C[C@H]1C[C@H]2CC[C@H]1C2	102245929	AIXNUOOVGKWJBW-UKKRHICBSA-N	166.264	2.360	30	30	AEEC	in-vitro
C#C[C@@H](O)c1ccc(C(C)C)cc1	39398095	HJXHCIGCUICKJP-GFCCVEGCSA-N	174.243	2.477	30	30	AEEC	
C=C[C@@](C)(O)C/C=C/C(=C)C	5158137	ZJIQIJIQBTVTDY-VQCYPWCPSA-N	152.237	2.446	30	30	AEEC	in-vitro,metabolite
C=C[C@H](/C=C(\C)C(=O)O)C(=C)C	14583977	IVZCQNFSZAFCLM-BNICOGTQSA-N	166.220	2.396	30	30	AEEC	
[N-]=[N+]=Nc1ccc(CO)cc1	38324804	GEKVUCLUCOBNIE-UHFFFAOYSA-N	149.153	2.121	30	30	AEEC	
Cc1ccccc1C[C@H](C)C=O	6071880	PFTIYHYMOUKOHA-VIFPVBQESA-N	162.232	2.373	30	30	AEEC	endogenous,in-man
CC1(C)CC[C@@H](S)C1	87769646	CJTZMHALXFLZTJ-ZCFIWIBFSA-N	130.256	2.495	30	30	AEEC	
Fc1ccc(/C=N/C2CC2)cc1	103643167	PGFXFGQNTCPQLS-KPKJPENVSA-N	163.195	2.407	30	30	AEEC	
C[C@@H]1C(=O)CC[C@@H]1C#C[Si](C)(C)C	196020594	RGFPNTJBKVBOIE-VHSXEESVSA-N	194.350	2.482	30	30	AEEC	
CC(=O)C1=CC(C)=CCC1	39068738	SBDGYKRGKKQWMJ-UHFFFAOYSA-N	136.194	2.242	30	30	AEEC	
O/N=C(/Cl)c1cccc(F)c1F	143560932	CHRXXSSIBJAYBH-YRNVUSSQSA-N	191.564	2.339	30	30	AEEC	
C#Cc1cc(C(=O)OC)ccc1CC	328578444	LNHNFZQDRNVYRM-UHFFFAOYSA-N	188.226	2.017	30	30	AEEC	
C=C(C)[C@@H]1CC[C@](C)(O)C1=C	2112731	YMDBBTFDBCRGLP-UWVGGRQHSA-N	152.237	2.280	30	30	AEEC	
C=CCC/C=C/O	115708375	GECNPQBYSXWHPF-AATRIKPKSA-N	98.145	2.024	30	30	AEEC	
C=C(C)[C@H]1CC=C(C(=O)O)CC1	1532419	CDSMSBUVCWHORP-QMMMGPOBSA-N	166.220	2.374	30	30	AEEC	endogenous,world
COc1ccc(C(=O)CC#N)c(C)c1	84907115	JMGFTBBAGNXRHD-UHFFFAOYSA-N	189.214	2.100	30	30	AEEC	
N#CC[C@]1(C#N)CCc2ccccc21	103503	QDXWDVPSKWHIDI-LBPRGKRZSA-N	182.226	2.308	30	30	AEEC	
C[C@]12C=CC(=O)C[C@@H]1CCC2	32134589	VTVAOEWVSQITMX-WPRPVWTQSA-N	150.221	2.322	30	30	AEEC	
C#C/C=C\CCCC	78693887	FCNAWUZWKZOHKE-ALCCZGGFSA-N	108.184	2.366	30	30	AEEC	
C=CC[C@@]1(C)C=CC(=O)CC1	91365970	AEEDFAGGMSBTKT-JTQLQIEISA-N	150.221	2.488	30	30	AEEC	
C#C[C@@H]1CCC[C@@H](C)C1	98209886	USAYQYPDQGAETO-RKDXNWHRSA-N	122.211	2.446	30	30	AEEC	
C#C[C@@H]1CCC[C@H](C)C1	98209887	USAYQYPDQGAETO-DTWKUNHWSA-N	122.211	2.446	30	30	AEEC	
C=C1CCCC[C@H]1OC(C)=O	196759360	DQSKUQLPJOPHEU-SECBINFHSA-N	154.209	2.048	30	30	AEEC	
C=C(C)C(=O)Oc1ccc(C)cc1	5781504	AOUAMFARIYTDLK-UHFFFAOYSA-N	176.215	2.477	30	30	AEEC	
C[C@@H]1C[C@@H](C#N)CCS1	260965185	RVECDTNEYUDPFI-RQJHMYQMSA-N	141.239	2.042	30	30	AEEC	
COc1cccc2c1[C@@H](C#N)CC2	306739839	SOYWYYJVYLYFDM-SECBINFHSA-N	173.215	2.249	30	30	AEEC	
C=C(/C=C/C=C(C)C)[C@@H](C)O	6032432	SHWZGIXBGZQLQQ-BREXMAIKSA-N	152.237	2.446	30	30	AEEC	
C#CCNC(CCC)CCC	19875666	AXTNFUUOQTXMBH-UHFFFAOYSA-N	153.269	2.178	30	30	AEEC	
C=C[C@@](C)(O)c1ccccc1	38233972	LRYWJUOPPCVNFT-SNVBAGLBSA-N	148.205	2.080	30	30	AEEC	
N#CCC(=O)Cc1ccc(Cl)cc1	41206555	OUBZKZQULSHJLW-UHFFFAOYSA-N	193.633	2.365	30	30	AEEC	
C=C(C)CCC[C@H](C)CO	6020522	GUIBQTSZYLPXBH-VIFPVBQESA-N	142.242	2.361	30	30	AEEC	endogenous,in-man
SC[C@H]1OCCc2ccccc21	70561909	JGJPHYWSLJHCDL-SNVBAGLBSA-N	180.272	2.230	30	30	AEEC	
C#Cc1cc(C)ccc1F	62605331	VVXRWANXZQDFKY-UHFFFAOYSA-N	134.153	2.115	30	30	AEEC	
C=CCOC(C)(C)OCC=C	2515948	FMEUTDDJZQKSOU-UHFFFAOYSA-N	156.225	2.128	30	30	AEEC	
C=CCC[C@@H](C)C[C@@H](C)O	82812058	QGJZYOPWYGEGFR-RKDXNWHRSA-N	142.242	2.360	30	30	AEEC	
C=C[C@H]1C=CCC1	96328746	WBRNPACSUWTMKL-ZETCQYMHSA-N	94.157	2.139	30	30	AEEC	
Cc1ccccc1C[C@@H](C)C=O	6071877	PFTIYHYMOUKOHA-SECBINFHSA-N	162.232	2.373	30	30	AEEC	endogenous,in-man
C#Cc1cc(Cl)cs1	130596987	GEHRNIDHGGSYKN-UHFFFAOYSA-N	142.610	2.383	30	30	AEEC	
CC1=C(C)C(C)(C)CC1=O	34467122	BHWSUESVZDAOGN-UHFFFAOYSA-N	138.210	2.322	30	30	AEEC	
O=C1C=CCC2(CCC2)C1	90648187	WBMWURFLKPUABN-UHFFFAOYSA-N	136.194	2.076	30	30	AEEC	
C=CC[C@H](N)c1ccccc1	38391932	FAOYSBDLLGZOKF-JTQLQIEISA-N	147.221	2.263	30	30	AEEC	
N#Cc1c[nH]c2cc(F)cc(F)c12	238632941	LHVIXOOQWXXQHT-UHFFFAOYSA-N	178.141	2.318	30	30	AEEC	
CO[C@]1(C=O)C[C@@H](C)C[C@@H](C)C1	306449525	ANFWOIFXPZFMML-MYJAWHEDSA-N	170.252	2.027	30	30	AEEC	
C=CC[C@@H]1CCCCN1C(=O)OC	39125843	BKHWDILEXILGEE-SECBINFHSA-N	183.251	2.183	30	30	AEEC	
N#Cc1cccc(C(F)(F)F)c1O	197022827	YGEKVAMNKMELFK-UHFFFAOYSA-N	187.120	2.283	30	30	AEEC	
C=CCC(O)(C1CC1)C1CC1	307625913	PRZBRCGBBMJARR-UHFFFAOYSA-N	152.237	2.114	30	30	AEEC	
C=CCC(C)(C)CC=O	34621575	KJQUCRKOALWQCH-UHFFFAOYSA-N	126.199	2.178	30	30	AEEC	
CC#CC12C3[C@@H]1CCC[C@@H]32	100045093	ZCEXWVNICHUBNB-DKEVHCRPSA-N	132.206	2.056	30	30	AEEC	
CC[C@@H](C)OS(=O)O[C@H](C)CC	114568414	RZIOGLWQPURKKN-HTQZYQBOSA-N	194.296	2.195	30	30	AEEC	
N#Cc1cc2c(O)cccc2o1	5064471	HSTGTLPDEYTSBU-UHFFFAOYSA-N	159.144	2.010	30	30	AEEC	
C=CC[C@]1(C#N)CCC[C@H]1OC(C)=O	39090499	PBNCCQYTJPUBFA-GHMZBOCLSA-N	193.246	2.188	30	30	AEEC	
C#CCCN1CCCC(C)(C)C1	69793694	YNWGGNNCYZVPCH-UHFFFAOYSA-N	165.280	2.132	30	30	AEEC	
CCc1ccc(F)c(C#N)c1	145670786	YKPKIMOQDGMUIL-UHFFFAOYSA-N	149.168	2.260	30	30	AEEC	
CC(=O)C1=C[C@H]2CCCC[C@H]12	39069707	DHMBFRHGXHLTGE-BDAKNGLRSA-N	150.221	2.322	30	30	AEEC	
N#Cc1ccnc(SC(F)F)c1	757136812	SQLLZMPFCOWSEE-UHFFFAOYSA-N	186.186	2.268	30	30	AEEC	
CC1(C)C(C#N)C1(C)C	39308912	RKURKRQKAOQDBG-UHFFFAOYSA-N	123.199	2.192	30	30	AEEC	in-vitro
C[C@@H]1C[C@H](OCC=O)CC(C)(C)C1	38636932	ZLVIQMAJLGHJFG-ZJUUUORDSA-N	184.279	2.417	30	30	AEEC	
C=C[C@H](C)[C@H]1C=CCC[C@@H]1O	39059385	KACXTYLCXRBIOL-AEJSXWLSSA-N	152.237	2.136	30	30	AEEC	
CCc1cscc1C#N	82410729	CKVUUUXOVCCSPF-UHFFFAOYSA-N	137.207	2.182	30	30	AEEC	
C=C[C@@H](CC(=O)O)[Si](C)(C)C	196953685	HALKMUURFNAZHX-ZETCQYMHSA-N	172.300	2.356	30	30	AEEC	
C[C@@H]1CC[C@@H](C(C)(C)S)[C@@H](O)C1	39148318	BQQNGLUIXGYKQB-HLTSFMKQSA-N	188.336	2.492	30	30	AEEC	
N#CC1(c2ccncc2)CCC1	82703766	TUGSUTQEUUQUKL-UHFFFAOYSA-N	158.204	2.027	30	30	AEEC	in-vitro
C#CCCN1CCCC2(CCC2)C1	307010572	IZINQRCHETWQHF-UHFFFAOYSA-N	177.291	2.276	30	30	AEEC	
C=C(C)[C@@H]1CC[C@@](C)(O)C1=C	5382899	YMDBBTFDBCRGLP-VHSXEESVSA-N	152.237	2.280	30	30	AEEC	
CCCCC[C@H]1O[C@@H]1C	5820931	SNAUWGUVQBOHMZ-HTQZYQBOSA-N	128.215	2.354	30	30	AEEC	
N#Cc1cc(-c2ccccc2)no1	58518385	RMNSZGAHSHABFP-UHFFFAOYSA-N	170.171	2.213	30	30	AEEC	
CC(=NO)c1cn(C(C)(C)C)nc1C	242495583	GKFHAIDWOPLEOB-UHFFFAOYSA-N	195.266	2.145	30	30	AEEC	
CCC(=O)[C@H](C#N)c1ccc(C#N)cc1	21994771	DEYRHVXROOCCEO-LLVKDONJSA-N	198.225	2.145	30	30	AEEC	
Cc1cccc2[nH]c(C#N)cc12	83268871	TZKNXOZPVUFKAE-UHFFFAOYSA-N	156.188	2.348	30	30	AEEC	
O=C1CCCCCC=C1F	100427227	DVWFFRDKXZCSLA-UHFFFAOYSA-N	142.173	2.373	30	30	AEEC	
N#C[C@H]1CCCc2sc(N)cc21	100096169	YFSOWLFQPGTDOL-ZCFIWIBFSA-N	178.260	2.274	30	30	AEEC	
C=CCNc1ncnc2sccc12	3467071	GQZLUBPXZRYQGI-UHFFFAOYSA-N	191.259	2.289	30	30	AEEC	
COc1cccc2nc(C#N)sc12	45238082	AFEIIROSUYPQNO-UHFFFAOYSA-N	190.227	2.177	30	30	AEEC	
CC1(C)CC(=NO)C[C@@]2(CC=NO2)C1	254342442	KLWQSMJZDUOEQT-JTQLQIEISA-N	196.250	2.172	30	30	AEEC	
CC1(C)CCC[C@H](CC#N)O1	307340772	YPHSMBIUUFRMBU-MRVPVSSYSA-N	153.225	2.248	30	30	AEEC	
C=C(/C=C/C=C(C)C)[C@H](C)O	6020017	SHWZGIXBGZQLQQ-STUBTGCMSA-N	152.237	2.446	30	30	AEEC	
CC(C)[C@@H]1CC[C@@H](C)C/C1=N\N	196709976	VRHGLODXIVTURM-AITUUCJRSA-N	168.284	2.393	30	30	AEEC	
C=C[C@H](C)CC(=S)N(C)C	39124538	GWUIHVMKXRIBPU-ZETCQYMHSA-N	157.282	2.088	30	30	AEEC	
C=CC[C@](C)(O)CC(C)C	37625035	YUJFBCFZSKPSCZ-VIFPVBQESA-N	142.242	2.360	30	30	AEEC	
C=CCc1ccccc1N(C)C(C)=O	39126379	HYBAUFQOBCSCKY-UHFFFAOYSA-N	189.258	2.398	30	30	AEEC	
CC1(C)[C@H]2[C@@H]3O[C@@]3(C)CC[C@H]21	149523916	GGOZBGQCWVKOSB-ODXREFDESA-N	152.237	2.210	30	30	AEEC	
CCCCC[C@]1(O)O[C@@H]1CC	39060149	JQUZGAXFLJZQSX-BDAKNGLRSA-N	158.241	2.064	30	30	AEEC	
N#CCc1ccc2ccc(CO)cc2c1	238692677	LSVCIIPHWKVQQS-UHFFFAOYSA-N	197.237	2.398	30	30	AEEC	
ON=C(Cl)c1c(F)cccc1F	256881433	QBIPVAANFKTSIG-UHFFFAOYSA-N	191.564	2.339	30	30	AEEC	
C=C(C)[C@H]1C[C@H](O)[C@H](C)[C@H](C#N)C1	307609211	DREXTPPMLIZNAU-ZNSHCXBVSA-N	179.263	2.109	30	30	AEEC	
C=C1C(=C)[C@@H]2C[C@H]1C[C@H]2OC	39089129	KZSVSRWWGQPROA-LPEHRKFASA-N	150.221	2.154	30	30	AEEC	
[N-]=[N+]=Nc1cccnc1F	59864661	VHJMGTKGDXFYOU-UHFFFAOYSA-N	138.105	2.163	30	30	AEEC	
O/N=C1/CC[C@H]2CCCC[C@@H]12	12366763	XVCRTDFJYAUMOC-LCKXFHTDSA-N	153.225	2.417	30	30	AEEC	
C#Cc1coc2ccccc12	24429496	DOWJWIWZARBDOW-UHFFFAOYSA-N	142.157	2.414	30	30	AEEC	
C=COc1cc(C#N)ccc1OC	39089902	IWRSXFWZPBVCKS-UHFFFAOYSA-N	175.187	2.089	30	30	AEEC	
CCCCCCCCOC(N)=O	2038977	YPNZTHVEMNUDND-UHFFFAOYSA-N	173.256	2.442	30	30	AEEC	
CC1(C)[C@@H]2CC[C@]3(CO3)[C@@H]1C2	100050456	OUXAABAEPHHZPC-MRTMQBJTSA-N	152.237	2.212	30	30	AEEC	
Cc1c(C#N)ccc2c1O[C@@H](C)C2	104458825	GZUHZVBWABPJJC-ZETCQYMHSA-N	173.215	2.190	30	30	AEEC	
FC1(F)CC[C@@H](CS)C1	300774833	RXNAVPIJTUGUCJ-RXMQYKEDSA-N	152.209	2.352	30	30	AEEC	
C#C[C@H]1CCCC[C@H]1C(C)=O	39049848	ICDOSOYGYZGULF-UWVGGRQHSA-N	150.221	2.015	30	30	AEEC	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1C=O	111400399	VMKZLKWCFOWLCT-CIUDSAMLSA-N	152.237	2.258	30	30	AEEC	
Cc1cc(/N=C/c2cccnc2)no1	76901	FQWRSULVZSDIOD-KPKJPENVSA-N	187.202	2.129	30	30	AEEC	
CCCCC#Cc1ncccc1C#N	138777683	ICYHPOWJSIBFKW-UHFFFAOYSA-N	184.242	2.495	30	30	AEEC	
CC(C)(C)/N=C(/S)NCC1CC1	13658925	VMZZFLIQEIVIOJ-UHFFFAOYSA-N	186.324	2.070	30	30	AEEC	
C=CC#Cc1ccccc1	95923326	GDELZQKEFMWYKA-UHFFFAOYSA-N	128.174	2.224	30	30	AEEC	
C[C@@H](C#N)CNC[C@H]1CC=CCC1	45630099	LGBQYUSQAJPISD-QWRGUYRKSA-N	178.279	2.092	30	30	AEEC	
ClC1(Cl)OC1(Cl)Cl	5187437	PHEPAUSSNBXGQO-UHFFFAOYSA-N	181.833	2.279	30	30	AEEC	
C=C(C)CCC[C@@H](C)CO	6036299	GUIBQTSZYLPXBH-SECBINFHSA-N	142.242	2.361	30	30	AEEC	endogenous,in-man
Nc1cccnc1C#Cc1ccccc1	34546033	SKLFLWWXQBYFQR-UHFFFAOYSA-N	194.237	2.064	30	30	AEEC	
C=CCCc1ccccn1	34621604	UJHRXZWERCGWQW-UHFFFAOYSA-N	133.194	2.200	30	30	AEEC	in-vitro
CC1=C(O)C(=O)[C@]2(C(C)C)C[C@@H]12	100266869	BQLGTGPKWAIGFH-XVKPBYJWSA-N	166.220	2.063	30	30	AEEC	
C#CCCN(CC)CC(C)(C)C	379318546	LOCDFPWAGCZHJS-UHFFFAOYSA-N	167.296	2.378	30	30	AEEC	
CC[C@@H](C)[C@](C#N)(CC)C(=O)OC	33606126	ACADKHGAMCGGHY-PSASIEDQSA-N	183.251	2.125	30	30	AEEC	
CCc1nc(Cl)c(C#N)cc1C	36631428	VKWIYSXXRJDRJA-UHFFFAOYSA-N	180.638	2.478	30	30	AEEC	
CON=CCC(=O)c1ccc(C)cc1	382368469	YXVVFOXUNDRCFB-UHFFFAOYSA-N	191.230	2.200	30	30	AEEC	
C=CC[C@@](C)(O)CC(C)C	37625034	YUJFBCFZSKPSCZ-SECBINFHSA-N	142.242	2.360	30	30	AEEC	
CC(=O)C=Cc1ccc(C=O)cc1	2265233865	KSZRTQLIIKKDPN-UHFFFAOYSA-N	174.199	2.101	30	30	AEEC	
O/N=C(\Cl)Cc1ccccc1	114684219	GZBWRHWHHPBVHE-NTMALXAHSA-N	169.611	2.256	30	30	AEEC	
SCc1ccc2c(c1)CCO2	77262113	XVUFDETZPHITBG-UHFFFAOYSA-N	166.245	2.051	30	30	AEEC	
CCCCCCC[C@@H]1O[C@H]1C=O	100076038	ZAYNCWQGQVRPDV-UWVGGRQHSA-N	170.252	2.313	30	30	AEEC	
ON=C(Cl)c1ccccc1F	254392584	RYFCDAXBGQWNIC-UHFFFAOYSA-N	173.574	2.200	30	30	AEEC	
C=C1CCC(C=C=O)CC1	39049255	JXRMCQGMKGEEDU-UHFFFAOYSA-N	136.194	2.121	30	30	AEEC	
N#CC[C@H](O)c1ccccc1Cl	41201852	WGEQAWBTLBNXNK-VIFPVBQESA-N	181.622	2.287	30	30	AEEC	
CC(=O)c1cc(C#N)ccc1C	39070782	SXJUDXWULIDYLR-UHFFFAOYSA-N	159.188	2.069	30	30	AEEC	
C=C1CC[C@H](C(C)C)[C@H](O)C1	39103260	KSMRJNMZQHIJFJ-NXEZZACHSA-N	154.253	2.360	30	30	AEEC	
C/C=C/C=C/C1=C(C)[C@@H](OC)CC1=O	223720830	YLCJPHIZZJHRKU-ATGJPIOOSA-N	192.258	2.423	30	30	AEEC	
C=C(C)[C@H]1CC[C@](C)(O)C1=C	15955356	YMDBBTFDBCRGLP-ZJUUUORDSA-N	152.237	2.280	30	30	AEEC	
CC(=O)c1ccc(CCC=O)cc1	95938108	MLNXIFWOUYCVFT-UHFFFAOYSA-N	176.215	2.021	30	30	AEEC	
C=C[C@](C)(O)C/C=C/C(=C)C	5158140	ZJIQIJIQBTVTDY-FGEFZZPRSA-N	152.237	2.446	30	30	AEEC	in-vitro,metabolite
C=C[C@@]1(C)CC[C@@H]([C@H](C)C(C)=O)O1	33952931	RNEVZQGFNUZDJC-MIMYLULJSA-N	182.263	2.335	30	30	AEEC	
C=C(CCO)c1ccccc1	114908188	PZAXWHVVPMHDMR-UHFFFAOYSA-N	148.205	2.082	30	30	AEEC	
CCN(CC)[Si](C)(C)CCC#N	195769359	INBSTELVPGCCSC-UHFFFAOYSA-N	184.359	2.447	30	30	AEEC	
Cc1cccnc1N=[N+]=[N-]	72231172	HZRYWTCSUBLKBV-UHFFFAOYSA-N	134.142	2.332	30	30	AEEC	in-vitro
N#CCc1sccc1Cl	83141933	IWXYHROBLDJMLK-UHFFFAOYSA-N	157.625	2.468	30	30	AEEC	
COC1(C=O)C[C@H](C)C[C@@H](C)C1	306449526	ANFWOIFXPZFMML-RKDXNWHRSA-N	170.252	2.027	30	30	AEEC	
C=C(C)CCN(C)CCSC	307917147	BMGKEVNJACLLKT-UHFFFAOYSA-N	173.325	2.247	30	30	AEEC	
C=CC[C@@H](C#N)c1cnccc1C#N	39140321	GPUMKZHFKFJSRZ-VIFPVBQESA-N	183.214	2.137	30	30	AEEC	
CCOC(=O)[C@@]1(C#N)CCCC[C@H]1C	104841029	HLNCCQIHRLGNBV-MWLCHTKSSA-N	195.262	2.270	30	30	AEEC	
C=C[C@@H]1C[C@]1(C)Cl	141220228	LDHWLKBGHJYYIH-RITPCOANSA-N	116.591	2.190	30	30	AEEC	
CC1(C)[C@H]2CC[C@H](C=O)[C@@H]1C2	5765712	OOCLVMCVOWKECB-VGMNWLOBSA-N	152.237	2.258	30	30	AEEC	
CSC(C)(SC)/C(C)=N\O	38648451	OCKMYMYYFVZHNS-ALCCZGGFSA-N	179.310	2.279	30	30	AEEC	
C#Cc1ccnc(C(F)(F)F)c1	95761554	JYWOVWLNLZZGQW-UHFFFAOYSA-N	171.121	2.082	30	30	AEEC	
SCCc1cccs1	39218338	FWFSLHQZHAYETB-UHFFFAOYSA-N	144.264	2.220	30	30	AEEC	
C=CC[C@H](C#N)c1cnccc1C#N	39140322	GPUMKZHFKFJSRZ-SECBINFHSA-N	183.214	2.137	30	30	AEEC	
COC1(C=O)C[C@@H](C)C[C@H](C)C1	306449524	ANFWOIFXPZFMML-IUCAKERBSA-N	170.252	2.027	30	30	AEEC	
O=C1C=CC2(CCCC2)CC1	5133679	XKYBFVHJBMGXPO-UHFFFAOYSA-N	150.221	2.466	30	30	AEEC	
C#Cc1cccc(OCCC)c1	130329017	ULZWSPUDPHQRML-UHFFFAOYSA-N	160.216	2.457	30	30	AEEC	
ON=C(Cl)c1cc(F)cc(F)c1	254792913	JWWDYDQORXKMAP-UHFFFAOYSA-N	191.564	2.339	30	30	AEEC	
CC1(C)C=C(O)C(=O)C(C)(C)C1	32135919	ZDVYJSLTFYQPID-UHFFFAOYSA-N	168.236	2.454	30	30	AEEC	
[N-]=[N+]=Nc1nccs1	38884830	CFWLDMPZIUKHAC-UHFFFAOYSA-N	126.144	2.085	30	30	AEEC	in-vitro
COC1(C#N)CCCCCC1	39089207	GELYVNWBNSIMOK-UHFFFAOYSA-N	153.225	2.249	30	30	AEEC	
CCC(C=O)(CC)CC	95347881	BVNYROHOUZCIEL-UHFFFAOYSA-N	128.215	2.402	30	30	AEEC	in-vitro
C=C[C@H]1CC[C@@H]1C=C	2038313	UHHCYAAVGADGGP-YUMQZZPRSA-N	108.184	2.385	30	30	AEEC	
O=CCCc1c(F)cc(F)cc1F	104398994	OIAUMYPFBFPUCM-UHFFFAOYSA-N	188.148	2.235	30	30	AEEC	
N#CCc1c[nH]c2nccc(Cl)c12	123525320	MAFFDRYETYYXDT-UHFFFAOYSA-N	191.621	2.282	30	30	AEEC	
C/C(Cc1ccccc1C)=N\O	38823439	KTGRKULCBBJQKE-PKNBQFBNSA-N	163.220	2.388	30	30	AEEC	
C#Cc1cccnc1C(F)(F)F	706131199	MIBHTBAOPQKGCR-UHFFFAOYSA-N	171.121	2.082	30	30	AEEC	
CCCC[C@@H](C)CC=O	5821677	KKFRYFDYAVLCHJ-MRVPVSSYSA-N	128.215	2.402	30	30	AEEC	
C#C[C@H](C)N(C)Cc1ccccc1	6019969	GMCHSBJNLAAEOC-NSHDSACASA-N	173.259	2.140	30	30	AEEC	
C=C1C[C@@H](C)N2CCC[C@@H]2C1	38312191	GCLSRBRHKCXLTO-NXEZZACHSA-N	151.253	2.189	30	30	AEEC	
CC1(C)[C@@H]2[C@H]1CC[C@]1(C)O[C@H]21	32141495	GGOZBGQCWVKOSB-DQUBFYRCSA-N	152.237	2.210	30	30	AEEC	
CC[C@@H](C#N)C(C)C	37755201	QWQABVCWMQBZMY-ZETCQYMHSA-N	111.188	2.192	30	30	AEEC	
CN(C)c1ccc(/C=N/O)c(Cl)c1	1855626	JCCLFAQLMMBINZ-IZZDOVSWSA-N	198.653	2.214	30	30	AEEC	
C=C(C)COC(=O)C(=C)CC	5767946	BARNBGGAMAZLDS-UHFFFAOYSA-N	154.209	2.072	30	30	AEEC	
N#C[C@@]1(Cl)C[C@@H]2C=C[C@H]1C2	17313240	UCYKNDOOVFKJKU-CSMHCCOUSA-N	153.612	2.084	30	30	AEEC	
CC(C)C/N=C/c1ccco1	32134536	VPYYBUQTJFKWHQ-JXMROGBWSA-N	151.209	2.355	30	30	AEEC	
CCC(CC)CC=O	36436723	HIJLVHXVBWTMEV-UHFFFAOYSA-N	114.188	2.012	30	30	AEEC	in-vitro
C#CCCN1CCS[C@H](C(C)C)C1	685969367	IASVKVVBYAVYHZ-NSHDSACASA-N	197.347	2.083	30	30	AEEC	
Cc1cc2ccc(C#N)cn2c1	32192449	DDBAKJFTSMOWIT-UHFFFAOYSA-N	156.188	2.119	30	30	AEEC	in-vitro
COc1cccc2c1CC[C@@H]2C#N	41198667	XCPWFKMDMIRUAO-MRVPVSSYSA-N	173.215	2.249	30	30	AEEC	
C[C@H](C#N)CNC[C@@H]1CC=CCC1	45630101	LGBQYUSQAJPISD-GHMZBOCLSA-N	178.279	2.092	30	30	AEEC	
CC(C)[C@@H](N)c1ccc(F)c(C#N)c1	75854455	UNKRRDJEQWUJAC-LLVKDONJSA-N	192.237	2.353	30	30	AEEC	
CC[C@@H]1CCC(O)=C1C(C)=O	100206811	BVJKMFYPTKOOIZ-SSDOTTSWSA-N	154.209	2.208	30	30	AEEC	
C=CCC1(CN)CCCC1	34604180	IQZRTZIYKLXUEK-UHFFFAOYSA-N	139.242	2.082	30	30	AEEC	
CC(C)[C@@H](O)C#CC(C)(C)C	21990845	UMRSEOYVIWGJMA-VIFPVBQESA-N	154.253	2.053	30	30	AEEC	
CC1(C)[C@@H]2C[C@@H]1C=C(F)C2=O	100239788	NMTCOCDBDOWADG-PHDIDXHHSA-N	154.184	2.085	30	30	AEEC	
C#Cc1ccc([C@@H]2CCCCN2)cc1	238007021	SUZAMHWDNDIOQP-ZDUSSCGKSA-N	185.270	2.483	30	30	AEEC	
C1CC[C@]23O[C@@H]2CCC[C@H]3C1	2265351795	SDCLTPWHBOQRCV-OPRDCNLKSA-N	152.237	2.498	30	30	AEEC	
CCC/C=C(\C)C(C)=O	5819330	IZBMUZVSTLWUTH-VOTSOKGWSA-N	126.199	2.322	30	30	AEEC	endogenous,in-man
[N-]=[N+]=Nc1cccc(N)c1	36455702	QNLSJPUEPXAOGG-UHFFFAOYSA-N	134.142	2.211	30	30	AEEC	
CC#C/C(=C/C)CC	111348432	GWVWHRMKPSRNDX-VMPITWQZSA-N	108.184	2.366	30	30	AEEC	
C=C(C)/C=C(\C)C(C)=O	200873121	LLJFBISETFUUPB-FNORWQNLSA-N	124.183	2.098	30	30	AEEC	
C=C[C@H]1CCC[C@@H](OC(C)=O)C1	5434250	MFFQZYIDSYOHOP-VHSXEESVSA-N	168.236	2.294	30	30	AEEC	
N#CCCCNCc1ccccc1	20038322	NZJWITSLFKTATC-UHFFFAOYSA-N	174.247	2.080	30	30	AEEC	in-vitro
CC(C)[C@H](N)c1ccc(F)c(C#N)c1	75854454	UNKRRDJEQWUJAC-NSHDSACASA-N	192.237	2.353	30	30	AEEC	
C#C[C@H]1CCCC[C@@H]1C(C)=O	39049850	ICDOSOYGYZGULF-VHSXEESVSA-N	150.221	2.015	30	30	AEEC	
CC[C@@]1(C)C=CC(=O)CC1	32225557	XKISVAJSNYSWGA-VIFPVBQESA-N	138.210	2.322	30	30	AEEC	in-vitro
C=C[C@H](N)Cc1ccc(F)cc1F	83947386	CJVUWCRQADTWJA-VIFPVBQESA-N	183.201	2.021	30	30	AEEC	
Cc1nn(C(C)(C)C)c(C)c1/C=N/O	139927	MGXXZRRADAQHMW-IZZDOVSWSA-N	195.266	2.063	30	30	AEEC	
C#C[C@@]12CCCC[C@H]1S2	100139724	KCEJEDCUHKQEOK-HTQZYQBOSA-N	138.235	2.048	30	30	AEEC	
CCC[C@H](C)[C@@H]1O[C@@H]1C	112999012	CAGHUMFSQKAFSH-RNJXMRFFSA-N	128.215	2.210	30	30	AEEC	
CC(=O)C1=C[C@H]2CCC[C@@]12C	39069716	JGEIZSXZFRZJBC-PSASIEDQSA-N	150.221	2.322	30	30	AEEC	
CC1(C)C[C@@H](C#N)C(C)(C)O1	86927187	CFPHPDRFGNSVAV-ZETCQYMHSA-N	153.225	2.104	30	30	AEEC	
CC1(C)CC[C@@H](C#N)C1	87769703	WTKDBKTUOXTJQH-SSDOTTSWSA-N	123.199	2.336	30	30	AEEC	
C=CCCN(C)Cc1ccco1	388382013	RIZGKRVMQWGVGP-UHFFFAOYSA-N	165.236	2.288	30	30	AEEC	
C=CCNc1cc(F)ccc1C(=O)O	39082957	IXJOVYJNXHXTAF-UHFFFAOYSA-N	195.193	2.122	30	30	AEEC	
C=CCCCC[C@H](C)N	70636252	IHKFFWZGHRAKFG-QMMMGPOBSA-N	127.231	2.080	30	30	AEEC	in-vitro
C#Cc1cnccc1C(F)(F)F	227665255	DEZPRICHUHMESR-UHFFFAOYSA-N	171.121	2.082	30	30	AEEC	
O=C(ON=C(C1CC1)C1CC1)C1CC1	141846990	NJPIWTLKSPUBHR-UHFFFAOYSA-N	193.246	2.116	30	30	AEEC	
C=CCCC(=O)[C@]1(C)CCCO1	87226631	PZKUOKUPNXYDLO-JTQLQIEISA-N	168.236	2.091	30	30	AEEC	
COc1cccc(CC#N)c1Cl	214289951	SBNAWMUTUZYWDL-UHFFFAOYSA-N	181.622	2.415	30	30	AEEC	in-vitro
CCOc1ccc(C(Cl)=NO)cc1	308117659	CPKIZIAWOUQFDE-UHFFFAOYSA-N	199.637	2.460	30	30	AEEC	
C=CC1CCC(OC(C)=O)CC1	3604087	OYQZJQGITSAUBC-UHFFFAOYSA-N	168.236	2.294	30	30	AEEC	
C[C@@H]1C(=O)CC[C@H]1C#C[Si](C)(C)C	196020579	RGFPNTJBKVBOIE-UWVGGRQHSA-N	194.350	2.482	30	30	AEEC	
CCC[C@H](C=O)CC	5838261	OZGRFPZYTKHWMZ-SSDOTTSWSA-N	114.188	2.012	30	30	AEEC	
C=C[C@H](CC(=O)O)[Si](C)(C)C	196953672	HALKMUURFNAZHX-SSDOTTSWSA-N	172.300	2.356	30	30	AEEC	
CC1=CC[C@@H](C)[C@H](C=O)C1	4537986	YLGCZMOAYIGIPX-BDAKNGLRSA-N	138.210	2.178	30	30	AEEC	
C[C@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C#N	6067071	KJIBOFBDMXTIGJ-QCLAVDOMSA-N	147.221	2.358	30	30	AEEC	
S[C@@H]1CCOc2ccccc21	34957589	PWBOSRJZNBKKQD-SECBINFHSA-N	166.245	2.440	30	30	AEEC	in-vitro
C#Cc1ccc(Cl)nc1Cl	146796834	NZUQYDCESYCSQI-UHFFFAOYSA-N	172.014	2.370	30	30	AEEC	
CON=CCC(=O)c1ccc(F)cc1	254341176	NKVLWAIDCQYCMN-UHFFFAOYSA-N	195.193	2.031	30	30	AEEC	
C#Cc1cc(C(=O)O)ccc1Cl	306407019	WWUDNJVOLADJGS-UHFFFAOYSA-N	180.590	2.020	30	30	AEEC	
C=C1C=C[C@H]2O[C@H]2CCC1	18772177	RGGDTPRZIRLEKX-DTWKUNHWSA-N	136.194	2.050	30	30	AEEC	
C=C(C)[C@H]1CC=C(C)[C@H](OC=O)C1	5767165	BPBPWBGJZQBEKD-WDEREUQCSA-N	180.247	2.460	30	30	AEEC	
C=C[C@H](C)[C@@H]1C=CCC[C@H]1O	306785711	KACXTYLCXRBIOL-LPEHRKFASA-N	152.237	2.136	30	30	AEEC	
C=CC[C@@H]1OC12CCCC2	39131969	KXLRTAMJAGHCCT-QMMMGPOBSA-N	138.210	2.274	30	30	AEEC	
C=C[C@@H](O)CC/C=C\CC	44709946	LVQCRSHIONXSCD-SSJHQANKSA-N	140.226	2.280	30	30	AEEC	
FC1(F)CCC(S)CC1	575457730	TUDPCVKWDUEBPO-UHFFFAOYSA-N	152.209	2.494	30	30	AEEC	
C=C1C(=O)C[C@H]2C[C@@H]1C2(C)C	967583	TZDMGBLPGZXHJI-SFYZADRCSA-N	150.221	2.178	30	30	AEEC	endogenous,in-man
O=C1C=CO[C@H](c2ccccc2)C1	21999070	QMGYTHOMODNQTR-NSHDSACASA-N	174.199	2.231	30	30	AEEC	
C#Cc1cn(C)c2ccccc12	39095521	BFYPWSIBJDQYLF-UHFFFAOYSA-N	155.200	2.160	30	30	AEEC	
SCCC1CCCC1	78962228	PWBXJTYJQWECJN-UHFFFAOYSA-N	130.256	2.497	30	30	AEEC	
[N-]=[N+]=Nc1nc(Cl)nc(Cl)n1	31880069	FZBOGGDPZXBNGV-UHFFFAOYSA-N	190.981	2.120	30	30	AEEC	
CCCC(=O)C(F)=C(F)F	39125455	YOQVITIRRBCCFL-UHFFFAOYSA-N	152.115	2.433	30	30	AEEC	
N#CC[C@@H]1OCCc2ccccc21	70561904	BCDUGJGMPGSWGG-NSHDSACASA-N	173.215	2.214	30	30	AEEC	
CCOC(=O)[C@@]1(C#N)CCCC[C@@H]1C	104841021	HLNCCQIHRLGNBV-GXSJLCMTSA-N	195.262	2.270	30	30	AEEC	
C=CC[C@@H]1CC[C@@H]2O[C@H]2C1	256067563	YAFVAUVQNGYKJV-VGMNWLOBSA-N	138.210	2.130	30	30	AEEC	
C=CCCC/C=C/C(C)=O	2002769	YKLUYYMKAUDXNV-BQYQJAHWSA-N	138.210	2.488	30	30	AEEC	
C=CCCC(=O)[C@@]1(C)CCCO1	87226630	PZKUOKUPNXYDLO-SNVBAGLBSA-N	168.236	2.091	30	30	AEEC	
C[C@]1(CC#N)CC1(Cl)Cl	238852658	GYGHQWOTMDJLEG-YFKPBYRVSA-N	164.035	2.484	30	30	AEEC	
C=CC[C@@H]1CCCC[C@@H]1N	39338614	FHBMYNJEZCLYTL-BDAKNGLRSA-N	139.242	2.080	30	30	AEEC	
C=CCC(=O)CCCC	103841867	VMRLOKZWSLHCCZ-UHFFFAOYSA-N	126.199	2.322	30	30	AEEC	
C[Si](C)(C)c1cccc(C#N)c1	195892792	BVZASOLZJLCETJ-UHFFFAOYSA-N	175.307	2.103	30	30	AEEC	
CC1(C)CC[C@H](S)C1	87769644	CJTZMHALXFLZTJ-LURJTMIESA-N	130.256	2.495	30	30	AEEC	
C=C1CC(C)=CC[C@H]1C(C)=O	100219943	ZSCSKOCBRNWTLB-SNVBAGLBSA-N	150.221	2.488	30	30	AEEC	
S[C@H]1CCN(Cc2ccccc2)C1	20596039	PYVUTGCPAGBSOU-NSHDSACASA-N	193.315	2.191	30	30	AEEC	in-vitro
C#Cc1cc2ccccc2[nH]1	39249451	VYWBXQOYASJNLB-UHFFFAOYSA-N	141.173	2.149	30	30	AEEC	
C#Cc1cccc(C(F)(F)F)n1	238572761	ZIVIUQMVWFUUHD-UHFFFAOYSA-N	171.121	2.082	30	30	AEEC	
C=CC[C@H]1CCCC[C@H]1N	39338617	FHBMYNJEZCLYTL-DTWKUNHWSA-N	139.242	2.080	30	30	AEEC	
C#CC1CCC(C)CC1	130327460	DNDPFDVRLMGJIN-UHFFFAOYSA-N	122.211	2.446	30	30	AEEC	
O=C1C=C2Oc3ccccc3NC2=CC1	2265384536	QBHGZEAQXWARCO-UHFFFAOYSA-N	199.209	2.232	30	30	AEEC	
C=C(C)[C@@H]1CC=C(C)[C@H](OC=O)C1	5767291	BPBPWBGJZQBEKD-GHMZBOCLSA-N	180.247	2.460	30	30	AEEC	
C=C1CCO[C@H](CCC)O1	38645385	FAGLUDRGGWLUKA-QMMMGPOBSA-N	142.198	2.063	30	30	AEEC	
N#CC[C@H]1CCC(O)=C1Cl	100294237	SRUNTOCZKBKCRZ-RXMQYKEDSA-N	157.600	2.318	30	30	AEEC	
C=C(C)[C@@H]1OC12[C@H]1CCC[C@@H]12	212841609	JDEISYIHWXBHEP-CIUDSAMLSA-N	150.221	2.130	30	30	AEEC	
SC[C@@H]1CC1(Cl)Cl	32628463	PEYPBJGFDNWPQP-VKHMYHEASA-N	157.065	2.110	30	30	AEEC	
C#Cc1c(C)nn(-c2ccccc2)c1C	95629854	SHCTVSAEFNONEH-UHFFFAOYSA-N	196.253	2.470	30	30	AEEC	
CC(C)(C#N)CCN=[N+]=[N-]	83639119	UXGOEJZSWYBFSI-UHFFFAOYSA-N	138.174	2.237	30	30	AEEC	
C=C(C)[C@H]1CC=C(C(C)=O)C1	13306704	BTXSVMBTNJSALB-VIFPVBQESA-N	150.221	2.488	30	30	AEEC	endogenous,in-man
C=CC[C@H]1NCCCC1(C)C	98095449	VWYNTDQUJQCEMX-SECBINFHSA-N	153.269	2.341	30	30	AEEC	in-vitro
C=CCc1ncc(C)nc1CC=C	45814350	GVBJFEKLNYJKKB-UHFFFAOYSA-N	174.247	2.242	30	30	AEEC	
CCCCCCCn1cc[n+](C)c1	100047963	FCZZZYZIQDHCIW-UHFFFAOYSA-N	181.303	2.283	30	30	AEEC	
CC(=O)OCC[C@@H]1CCCC[C@@H]1C#N	96347093	KHRSQVUVOWQOGO-WDEREUQCSA-N	195.262	2.270	30	30	AEEC	
CC[C@]1(C=O)C[C@H]2C=C[C@@H]1C2	39062001	QOZQBVVQOKPJLC-IVZWLZJFSA-N	150.221	2.178	30	30	AEEC	
CC(=O)/C(C)=C/C=C(C)C	145348156	OHFBPBOGOGRXRN-SOFGYWHQSA-N	138.210	2.488	30	30	AEEC	
C=CCNc1ccccc1OC	22003831	WOLSRQSRNULXLK-UHFFFAOYSA-N	163.220	2.293	30	30	AEEC	
C=C/C=C\[C@H]1C=CC[C@H]1C=O	39061706	AOLQRWZAENDEKB-XMWDXMLXSA-N	148.205	2.120	30	30	AEEC	
N#CCc1ccc(OCC(F)F)cc1	37755977	NBZAUAUHJLZNMH-UHFFFAOYSA-N	197.184	2.397	30	30	AEEC	
CCC/C(Cl)=N/OC(=O)N(C)C	95831678	NEZRGEOILOKAAG-TWGQIWQCSA-N	192.646	2.037	30	30	AEEC	
C=CCc1ccnc(Cl)c1	39184679	QQBJFRHRGMOSBQ-UHFFFAOYSA-N	153.612	2.464	30	30	AEEC	
CCCCCCCC(=O)CCO	85843377	XDFCZUMLNOYOCH-UHFFFAOYSA-N	172.268	2.298	30	30	AEEC	
C=CCCNOCc1ccccc1	83116131	JBYRTBCIQGMSKZ-UHFFFAOYSA-N	177.247	2.284	30	30	AEEC	in-vitro
CCC(CC)CS	60169772	ZEOYAIVOCJZXIC-UHFFFAOYSA-N	118.245	2.352	30	30	AEEC	
CC(C)(C#N)[C@@H]1CCCCO1	219222979	VHNAEKCZFYSHTG-QMMMGPOBSA-N	153.225	2.105	30	30	AEEC	
CC1(C)CN(CC#N)CC(C)(C)C1	306458297	YOVNOLNPSYYDGB-UHFFFAOYSA-N	180.295	2.268	30	30	AEEC	
C=CC[C@](C)(O)c1ccc(OC)cc1	8689881	IAHNXWMGXSPAHT-LBPRGKRZSA-N	192.258	2.479	30	30	AEEC	in-vitro
COc1cccc2c1[C@H](C#N)CC2	306739840	SOYWYYJVYLYFDM-VIFPVBQESA-N	173.215	2.249	30	30	AEEC	
C#C[C@H](O)c1cc(F)ccc1Cl	307557827	CHHRDKDJIKCAKK-VIFPVBQESA-N	184.597	2.146	30	30	AEEC	
Cc1cc(Cl)ccc1/N=C/N	5765171	HWQBXXMKFMTAOC-UHFFFAOYSA-N	168.627	2.267	30	30	AEEC	
Cc1ccc([C@@H](C)C#N)o1	37245433	PBBKZTVYEUAFJX-LURJTMIESA-N	135.166	2.215	30	30	AEEC	
CCCCC(CC)=NO	252459787	VRCWWHOADHLWNC-UHFFFAOYSA-N	129.203	2.417	30	30	AEEC	
N#C[C@H]1C[C@@H]1c1ccccc1F	39088904	KZHGWSPNCHGZSX-APPZFPTMSA-N	161.179	2.453	30	30	AEEC	
N#CCC[C@@H]1CC1(Cl)Cl	307588429	XBKAFWDAFLTVAU-RXMQYKEDSA-N	164.035	2.484	30	30	AEEC	
CCCCCC=NOC	387873512	FWUGUECQTYROQK-UHFFFAOYSA-N	129.203	2.199	30	30	AEEC	
C[C@@H]1CC(=O)C=CC1(C)C	5735551	SNCRCXQBWGLTDV-SSDOTTSWSA-N	138.210	2.178	30	30	AEEC	
C=CCSCC(OCC)OCC	15042803	GUPNPBPAAVCQLZ-UHFFFAOYSA-N	190.308	2.305	30	30	AEEC	
C=CCCC(=O)[C@@]1(C)CCCCO1	87761729	LGYJLKKDFQQUJK-LLVKDONJSA-N	182.263	2.481	30	30	AEEC	
C#CC(C)(C)c1ccc(O)cc1	238090281	BCCVANMUSKLWLB-UHFFFAOYSA-N	160.216	2.303	30	30	AEEC	
C#Cc1cc(Cl)ccc1[N+](=O)[O-]	104399717	QDDXQSJTLWPMIJ-UHFFFAOYSA-N	181.578	2.230	30	30	AEEC	
C#C[C@@H](O)c1cc(F)ccc1Cl	307557826	CHHRDKDJIKCAKK-SECBINFHSA-N	184.597	2.146	30	30	AEEC	
C#C[C@@H](C)N(C)Cc1ccccc1	6032403	GMCHSBJNLAAEOC-LLVKDONJSA-N	173.259	2.140	30	30	AEEC	
c1csc(SC[C@@H]2CO2)c1	20078243	RKRRNWJCRUJKGS-LURJTMIESA-N	172.274	2.239	30	30	AEEC	
CC(C)C(C=O)C(C)C	39239303	QJQMBKVWUSLXJX-UHFFFAOYSA-N	128.215	2.114	30	30	AEEC	in-vitro
N#CC1(Br)CCCC1	75564052	ZQUQEJATTVGAKB-UHFFFAOYSA-N	174.041	2.218	30	30	AEEC	
Cc1c(C#N)ccc2c1O[C@H](C)C2	104458821	GZUHZVBWABPJJC-SSDOTTSWSA-N	173.215	2.190	30	30	AEEC	
C1CC[C@]23O[C@H]2CCC[C@H]3C1	2265351793	SDCLTPWHBOQRCV-KXUCPTDWSA-N	152.237	2.498	30	30	AEEC	
C[C@H]1C[C@H](C#N)CCS1	260965183	RVECDTNEYUDPFI-NKWVEPMBSA-N	141.239	2.042	30	30	AEEC	
CC1(C)CC(S)C1	307003058	BWIJPTJHDDQRAK-UHFFFAOYSA-N	116.229	2.105	30	30	AEEC	
CCCC[C@@H](C)C=O	5821675	BHVGMUDWABJNRC-SSDOTTSWSA-N	114.188	2.012	30	30	AEEC	endogenous,in-man
CC#C[C@@H]1CCCCS1	39049546	XKAKROCILIMZLO-MRVPVSSYSA-N	140.251	2.295	30	30	AEEC	
N#CC(C#N)c1cc(F)ccc1F	238851138	FIBYPNFPZWMSQB-UHFFFAOYSA-N	178.141	2.096	30	30	AEEC	in-vitro
CO[C@@]1(C#N)CCC[C@@H](C)C1	39089204	MSADHHWUMBFYSI-BDAKNGLRSA-N	153.225	2.105	30	30	AEEC	
CC1(C)CC[C@H](C#N)C1	87769701	WTKDBKTUOXTJQH-ZETCQYMHSA-N	123.199	2.336	30	30	AEEC	
N#C[C@]1(Cl)C[C@@H]2C=C[C@H]1C2	17313238	UCYKNDOOVFKJKU-GJMOJQLCSA-N	153.612	2.084	30	30	AEEC	
CCc1ccc(CS)o1	218008118	QUYLSRRZVHMYBO-UHFFFAOYSA-N	142.223	2.272	30	30	AEEC	
CC(C)[C@H](S)C(=O)OC(C)(C)C	118130509	NCFZZMIOZXLPNE-ZETCQYMHSA-N	190.308	2.283	30	30	AEEC	
Cc1ccc(C)c(OC(=O)CS)c1	147105244	JKRXUCVLLGBXGE-UHFFFAOYSA-N	196.271	2.139	30	30	AEEC	
CCOC1=C(C)C(=O)CCC1	96327969	NJUHKLKUSKDEGO-UHFFFAOYSA-N	154.209	2.050	30	30	AEEC	
CC(C)(C)OS(=O)OC(C)(C)C	90372328	TZNDSEBGPVHBCM-UHFFFAOYSA-N	194.296	2.195	30	30	AEEC	
CC(C)(C)c1cc(N)c(C#N)s1	82797	LXOOZZBIGDJRKD-UHFFFAOYSA-N	180.276	2.499	30	30	AEEC	in-vitro
C/C=C/[C@@H]1CC(C(C)=O)=C(C)O1	39271899	RTAZVRNNHKEHFZ-XNPJLODASA-N	166.220	2.214	30	30	AEEC	
CC#CCOc1ccc([C@@H](C)O)cc1	51664040	QOVQHXPZCPDHRK-SNVBAGLBSA-N	190.242	2.142	30	30	AEEC	in-vitro
ClC#CC1=CCCC1	95922372	BRSSORPCYLCFLW-UHFFFAOYSA-N	126.586	2.296	30	30	AEEC	
CC[C@H](C#N)C(C)C	37755202	QWQABVCWMQBZMY-SSDOTTSWSA-N	111.188	2.192	30	30	AEEC	
C1CCC2(C1)CCC[C@@H]1O[C@H]12	100274620	ITWRCBWVHHVKEU-DTWKUNHWSA-N	152.237	2.498	30	30	AEEC	
CCC[C@H](C)[C@H]1O[C@@H]1C	112999015	CAGHUMFSQKAFSH-XLPZGREQSA-N	128.215	2.210	30	30	AEEC	
CCCCC[C@H]1O[C@H]1C	5820922	SNAUWGUVQBOHMZ-JGVFFNPUSA-N	128.215	2.354	30	30	AEEC	
CCCC(=O)[C@@H](S)CC	33605202	FUMNWNPDMTVHCC-ZETCQYMHSA-N	146.255	2.064	30	30	AEEC	
C[C@H]1C=CCC[C@]1(C)C=O	33650170	CYGGTUUCLIFNIU-DTWKUNHWSA-N	138.210	2.178	30	30	AEEC	
SCCCC1CC1	82041520	YGFXROUBHANBMY-UHFFFAOYSA-N	116.229	2.106	30	30	AEEC	
C=C(C)COC(=O)[C@@H](C)CC	33607305	FSSVRXASHHVANB-QMMMGPOBSA-N	156.225	2.152	30	30	AEEC	
N#CCc1ccc(O)c(Cl)c1	62718307	DYAKYYVBKAIGQI-UHFFFAOYSA-N	167.595	2.112	30	30	AEEC	
CCc1cc(C#N)c(Cl)nc1C	124227109	CIAOWSZWDCTPPE-UHFFFAOYSA-N	180.638	2.478	30	30	AEEC	
N#C[C@H]1Cc2ccc(F)cc2C1	238615119	RUWKRCHQDBGYPC-ZETCQYMHSA-N	161.179	2.064	30	30	AEEC	
Cc1cc(C)c(C=NO)cc1C	252370143	VKVOHEWMMQBPMJ-UHFFFAOYSA-N	163.220	2.420	30	30	AEEC	
C[C@H](CC#N)C(F)(F)F	84327395	OOBDXEOCTPSMHN-SCSAIBSYSA-N	137.104	2.098	30	30	AEEC	
C=C[C@H]1C[C@@]1(C)Cl	141220049	LDHWLKBGHJYYIH-NTSWFWBYSA-N	116.591	2.190	30	30	AEEC	
Cc1cc(CS)cs1	20515421	KNFKDBWSFIGTIT-UHFFFAOYSA-N	144.264	2.486	30	30	AEEC	
CC[C@@H](C)NOC(=O)c1ccccc1	21995478	JFJCKLNPXLBRGF-SECBINFHSA-N	193.246	2.147	30	30	AEEC	
CC(C)(C)c1cccc(C#N)n1	149040758	BPTRGBQIDGXNHF-UHFFFAOYSA-N	160.220	2.251	30	30	AEEC	
Cc1cc(C)c(/N=C/N(C)C)c(C)n1	103824192	BQHMTYOLQNZWLS-KPKJPENVSA-N	191.278	2.228	30	30	AEEC	
C#CC[C@H]1C=CCCC1	111365377	LEJMBUKQDRWAMR-VIFPVBQESA-N	120.195	2.366	30	30	AEEC	
N#Cc1cc(C(=O)O)c2ccccc2c1	38325241	UZINDHOUKODBOO-UHFFFAOYSA-N	197.193	2.410	30	30	AEEC	in-vitro
C=C[C@]1(O)C[C@H]2C[C@H]1[C@@H]1CCC[C@@H]21	250519197	KDPQOUYYMLJCMF-LVEVGFFFSA-N	178.275	2.360	30	30	AEEC	
Cc1ccc2nc(C#N)sc2c1	38265910	MYZUJPVHBULAJU-UHFFFAOYSA-N	174.228	2.476	30	30	AEEC	
C[C@@H](C#N)[Si](C)(C)C	196009517	WISPPBDNOQXVLN-LURJTMIESA-N	127.263	2.238	30	30	AEEC	in-vitro
Cc1ccc(C2(C=O)CC2)cc1	20418050	QJPPPNCRCSYEAA-UHFFFAOYSA-N	160.216	2.226	30	30	AEEC	
N#CC1CCC(F)CC1	107257251	SGQQHBIUKBMXDV-UHFFFAOYSA-N	127.162	2.038	30	30	AEEC	
SCC1=CCCC1	114564532	ZFMOSLCXMSZOTN-UHFFFAOYSA-N	114.213	2.027	30	30	AEEC	
CC1(CS)CCC1	307220736	ICRIGOBECLDITC-UHFFFAOYSA-N	116.229	2.106	30	30	AEEC	
C[C@@H]1CC[C@H]2O[C@@]2(Cl)C1	238410911	ZXMBUACUATURRT-QYNIQEEDSA-N	146.617	2.140	30	30	AEEC	
C#Cc1ccc(-c2c[nH]cn2)cc1	306182602	XBFLCIMJKRPVRA-UHFFFAOYSA-N	168.199	2.058	30	30	AEEC	
CC[C@H](C#N)c1nccs1	259479660	MNIKOVUWRQRGIP-ZCFIWIBFSA-N	152.222	2.160	30	30	AEEC	
N#C[C@@H]1C[C@@H]1c1ccccc1F	39088906	KZHGWSPNCHGZSX-CBAPKCEASA-N	161.179	2.453	30	30	AEEC	
CC(C)/N=C/C(C)(C)Cl	32600868	CTSTWNAEHYFLIY-WEVVVXLNSA-N	147.649	2.483	30	30	AEEC	
O=C1CCC2=C1C=CC=CC2	28567156	FCLCKEGCKMNYKQ-UHFFFAOYSA-N	146.189	2.162	30	30	AEEC	
O=C(C=C(O)C(F)F)c1ccco1	2242247155	RVHIYIUUJLOCCY-UHFFFAOYSA-N	188.129	2.169	30	30	AEEC	
CC#CSCC(C)C	5158099	MTNSEVRHOHANSK-UHFFFAOYSA-N	128.240	2.356	30	30	AEEC	
COc1ccc(CS)c(OC)c1	39185203	CXXYXDKJRAOBKX-UHFFFAOYSA-N	184.260	2.134	30	30	AEEC	
C=CCC[C@H](C)C#N	75517856	WSLQODBTEPJISE-ZETCQYMHSA-N	109.172	2.112	30	30	AEEC	
C=CCC1(C#N)CCC1	97053518	CWDZXHUMURCYBT-UHFFFAOYSA-N	121.183	2.256	30	30	AEEC	
C#C[C@]12C[C@@H]1CCC2(F)F	2265384715	OHASVELILKIYSR-BQBZGAKWSA-N	142.148	2.055	30	30	AEEC	
C=C1CCCC(OC)(OC)C1	5997660	PRZXPSUHAKZTAW-UHFFFAOYSA-N	156.225	2.106	30	30	AEEC	
C=CC[C@](C)(CC)C(=O)O	71618213	SHQNWLYRXOWNAY-QMMMGPOBSA-N	142.198	2.063	30	30	AEEC	
CC(C)[C@@H](C)[C@H](C)C=O	5761129	SITBGJYOJQJHHU-HTQZYQBOSA-N	128.215	2.114	30	30	AEEC	
N#Cc1cccc(C#N)c1-n1cccc1	142216	FWRGGVMCQVUIMO-UHFFFAOYSA-N	193.209	2.221	30	30	AEEC	
CC1(C)[C@H]2C[C@@](C)(C=O)C[C@H]21	306393859	HODJJSXHJFNBQH-MBTKJCJQSA-N	152.237	2.258	30	30	AEEC	
C=C(C)[C@H]1C[C@H](O)[C@@H](C)[C@@H](C#N)C1	958720230	DREXTPPMLIZNAU-ZDCRXTMVSA-N	179.263	2.109	30	30	AEEC	
C=C[C@@H]1CC[C@H](C=C)[C@H]2O[C@@H]12	34060456	ODANTROTTAJRDT-FIRGSJFUSA-N	150.221	2.152	30	30	AEEC	
O=C1CCC[C@@H]2CCCC(O)=C12	146894685	VARFGHKCRRHBSZ-ZETCQYMHSA-N	166.220	2.352	30	30	AEEC	
C/C(Cc1cccc(F)c1)=N\O	100090856	VELPMWVFMILSNL-YRNVUSSQSA-N	167.183	2.218	30	30	AEEC	
N#C/C(=N\O)c1ccccc1Cl	100337422	IUROYCYHNOGWHM-DHZHZOJOSA-N	180.594	2.042	30	30	AEEC	
SC[C@@H]1CC[C@H]2C[C@@H]2C1	403100154	COXCNUAHIJVWPW-CSMHCCOUSA-N	142.267	2.352	30	30	AEEC	in-vitro
C=C1CC[C@@H](C(=C)C)C[C@@H]1O	14588411	PNVTXOFNJFHXOK-ZJUUUORDSA-N	152.237	2.280	30	30	AEEC	endogenous,in-man
CCCCCC#C/C=C/C(=O)OC	38171730	FNVRFNHQECKJHC-MDZDMXLPSA-N	180.247	2.299	30	30	AEEC	
N#CC(C#N)c1ccc(F)cc1F	238854957	PWLHIJMILJMKKY-UHFFFAOYSA-N	178.141	2.096	30	30	AEEC	in-vitro
C=C[C@@H]1CN1c1ccc(OC)cc1	39089900	VGKKATSGPOGPPS-PKEIRNPWSA-N	175.231	2.070	30	30	AEEC	
C=CCCC[C@H](O)C1CC1	70593731	CRZNAVSCPGGLOP-VIFPVBQESA-N	140.226	2.114	30	30	AEEC	
CC1(C)[C@@H](C=O)[C@H]2C=C[C@H]1C2	100209719	KPYRJAAFUGXMBW-CIUDSAMLSA-N	150.221	2.034	30	30	AEEC	
CO[C@H](CS)c1ccccc1	117931859	PRGAQVLOLSFEDM-SECBINFHSA-N	168.261	2.304	30	30	AEEC	
CCC1=C(C)C(=O)C1(Cl)Cl	45820416	PSGDYELTXBBUGH-UHFFFAOYSA-N	179.046	2.470	30	30	AEEC	
C/C(=C\c1ccc(C#N)cc1)[N+](=O)[O-]	4709325	QUYFLWCRFTXHIO-SOFGYWHQSA-N	188.186	2.196	30	30	AEEC	
C=C[C@](C)(CC)C(C)=O	39068177	YVYIMPBNLVMKGH-MRVPVSSYSA-N	126.199	2.178	30	30	AEEC	
CC(=O)C1=C[C@@H]2CCC[C@@]12C	39069717	JGEIZSXZFRZJBC-WCBMZHEXSA-N	150.221	2.322	30	30	AEEC	
CC1(C)[C@H]2C=C[C@@H](C2)[C@H]1C=O	256169336	KPYRJAAFUGXMBW-XHNCKOQMSA-N	150.221	2.034	30	30	AEEC	
C=CC[C@@H]1CC[C@@H]2O[C@@H]2C1	20880911	YAFVAUVQNGYKJV-HRDYMLBCSA-N	138.210	2.130	30	30	AEEC	
C#Cc1nc(C2CC2)cs1	39049734	AFCVVHDAKGXKJI-UHFFFAOYSA-N	149.218	2.002	30	30	AEEC	
C#Cc1ccc(C(C)C)cn1	145987060	QSZFTUAMYIMXLG-UHFFFAOYSA-N	145.205	2.186	30	30	AEEC	
C=C(C)c1nccc(C)c1N	952961727	ZAERKYWJSNSXFK-UHFFFAOYSA-N	148.209	2.005	30	30	AEEC	
N#C[C@@H](F)c1cccc(F)c1	107276223	SFMARDRRQQIQDZ-MRVPVSSYSA-N	153.131	2.360	30	30	AEEC	
C=C(C)[C@H]1CC[C@@](C)(O)C1=C	4073856	YMDBBTFDBCRGLP-NXEZZACHSA-N	152.237	2.280	30	30	AEEC	
C=C(C)CCCC(C)=O	5158286	FMCHGBFGIKQNCT-UHFFFAOYSA-N	126.199	2.322	30	30	AEEC	
C=C[C@H](C)[C@@]1(O)CC=CCC1	34454863	HXZSQTINUJKXCK-VHSXEESVSA-N	152.237	2.280	30	30	AEEC	
C=CCC1(N)CCCCC1	86864127	MMTYLLMGHVPBED-UHFFFAOYSA-N	139.242	2.224	30	30	AEEC	in-vitro
C=C(CO)[C@H]1CC=C(C)CC1	14588434	UIMAEYMKYMNCGW-JTQLQIEISA-N	152.237	2.281	30	30	AEEC	endogenous,in-man
C=C(C)[C@@H]1OC12[C@@H]1CCC[C@H]12	256073619	JDEISYIHWXBHEP-HLTSFMKQSA-N	150.221	2.130	30	30	AEEC	
C[C@@H]1C[C@@H](OCC=O)CC(C)(C)C1	38636940	ZLVIQMAJLGHJFG-NXEZZACHSA-N	184.279	2.417	30	30	AEEC	
C=C[C@]1(C)C[C@@]1(F)Cl	137128666	KZJGLYCRUCDVST-RITPCOANSA-N	134.581	2.487	30	30	AEEC	
C#Cc1ncc(Cl)cc1Cl	37593945	GPSUONGJBCZINR-UHFFFAOYSA-N	172.014	2.370	30	30	AEEC	
CC(=Nc1ccccc1C#N)N(C)C	308380852	UGVKZWBSLDLRJO-UHFFFAOYSA-N	187.246	2.170	30	30	AEEC	
C=CC1(C(=O)O)CCCCC1	34349513	SQZCJGGPRDQHHQ-UHFFFAOYSA-N	154.209	2.208	30	30	AEEC	
C#Cc1ccccc1OCCC	132315741	HPMSIHODUFUPMS-UHFFFAOYSA-N	160.216	2.457	30	30	AEEC	
CCC(CC)COCCC#N	5460285	HHTFLOIAOFXJDD-UHFFFAOYSA-N	155.241	2.353	30	30	AEEC	
COC1=C(C(C)=O)c2ccccc2C1	96328309	IBMHQJZUUXDEFU-UHFFFAOYSA-N	188.226	2.189	30	30	AEEC	
C=C1CCCC[C@@H]1OC(C)=O	196759372	DQSKUQLPJOPHEU-VIFPVBQESA-N	154.209	2.048	30	30	AEEC	
CCC1=CO[C@](C=O)(CC)CC1	1690628	SQZVYXOKAXPDKY-SNVBAGLBSA-N	168.236	2.438	30	30	AEEC	
C=C[C@](C)(O)c1ccccc1	38362888	LRYWJUOPPCVNFT-JTQLQIEISA-N	148.205	2.080	30	30	AEEC	
CC#C[C@]12[C@H]3CCC[C@@H]1[C@@H]32	256516184	ZCEXWVNICHUBNB-FIRGSJFUSA-N	132.206	2.056	30	30	AEEC	
SC[C@@H]1CC[C@H]2C[C@H]2C1	403100156	COXCNUAHIJVWPW-GJMOJQLCSA-N	142.267	2.352	30	30	AEEC	in-vitro
C[C@H]1CC(C)(C)C=CC1=O	6037376	PLXVUZMJQPEWPH-ZETCQYMHSA-N	138.210	2.178	30	30	AEEC	
CCC(C)(C=O)CC	34493017	BFKSYXOOFDWKFF-UHFFFAOYSA-N	114.188	2.012	30	30	AEEC	
COc1ccc(C)cc1CS	19414900	QLXRNZYPPVQWAF-UHFFFAOYSA-N	168.261	2.433	30	30	AEEC	
CC(C)CNOC(=O)c1ccccc1	21995485	ADVFBBHNWFFFMD-UHFFFAOYSA-N	193.246	2.004	30	30	AEEC	
C[C@@H]1[C@H]2C=C[C@@H](C2)[C@@]1(C)C=O	100090035	MWIMNADEOQZXBT-KATARQTJSA-N	150.221	2.034	30	30	AEEC	
N#CCc1cc(Cl)c2c(c1)OCO2	116250694	PXUBPCCTTIRYOV-UHFFFAOYSA-N	195.605	2.135	30	30	AEEC	
CC(C)[C@@H](C)[C@@H](C)C=O	5761125	SITBGJYOJQJHHU-JGVFFNPUSA-N	128.215	2.114	30	30	AEEC	
C[C@@H](C=O)[C@H](C)CCCC(C)(C)O	6036314	VPDIJXJVEYAHAP-ZJUUUORDSA-N	186.295	2.399	30	30	AEEC	
C=CCC[C@@H]1[C@H](C(=O)O)C1(C)C	32182787	UHIUCFVKSZCCNJ-HTQZYQBOSA-N	168.236	2.309	30	30	AEEC	
C=CC[C@@H]1CCCC[C@H]1N	39338616	FHBMYNJEZCLYTL-RKDXNWHRSA-N	139.242	2.080	30	30	AEEC	
CC(=NO)c1ccc(C)cc1	252370153	XAAUYUMBCPRWED-UHFFFAOYSA-N	149.193	2.193	30	30	AEEC	
CCC[C@@H](C=O)CC	5841672	OZGRFPZYTKHWMZ-ZETCQYMHSA-N	114.188	2.012	30	30	AEEC	
CC[C@H](C#N)c1cccnc1	34247032	RRLKEXAHSJGITH-MRVPVSSYSA-N	146.193	2.099	30	30	AEEC	
N#Cc1ccc([C@@H]2CCC(=O)C2)cc1	90567165	DAJJPEJONXVOKT-LLVKDONJSA-N	185.226	2.395	30	30	AEEC	
CC(C)(C)c1ccc(O)c(C=NO)c1	254710150	JPVAJIHITBSSAM-UHFFFAOYSA-N	193.246	2.498	30	30	AEEC	
O/N=C1/CC[C@@H]1OCc1ccccc1	307116215	FGYKIRPKEHNLCC-NIANNCQZSA-N	191.230	2.196	30	30	AEEC	
O=C[C@@H]1C[C@@H]2C[C@H]1[C@@H]1C=CC[C@H]21	5133362	MOIHSCPKBNWGRI-RCZSTQMZSA-N	162.232	2.034	30	30	AEEC	
Cc1ccncc1N=[N+]=[N-]	72231202	WBGNIWJPUUMEQE-UHFFFAOYSA-N	134.142	2.332	30	30	AEEC	
SCCC1CCC1	79978645	HVWXYDFTAUKADF-UHFFFAOYSA-N	116.229	2.106	30	30	AEEC	
FC1(F)CC[C@H](CS)C1	300774836	RXNAVPIJTUGUCJ-YFKPBYRVSA-N	152.209	2.352	30	30	AEEC	
C#Cc1sccc1CC	39049226	DLZOWIZGSLIQFD-UHFFFAOYSA-N	136.219	2.292	30	30	AEEC	
C=C1C[C@@H]2CC[C@H](C1)N2C(=O)OCC	39326107	RONIWIHVEFDOSW-AOOOYVTPSA-N	195.262	2.326	30	30	AEEC	
N#CC[C@@H]1C[C@H]1C(F)(F)F	196320521	KRCNVFVUTFEFAH-RFZPGFLSSA-N	149.115	2.098	30	30	AEEC	
C=CCCC[C@H](C)[C@H](C)O	38582268	AQKLLSFYOWLPKI-IUCAKERBSA-N	142.242	2.360	30	30	AEEC	
CC#Cc1cccc(F)c1	95923399	STGVJTLTFMZKFG-UHFFFAOYSA-N	134.153	2.197	30	30	AEEC	
S[C@@H]1C[C@H]2CC[C@@H]1C2	143842943	IOPZYMJYUACERA-RRKCRQDMSA-N	128.240	2.105	30	30	AEEC	
C#C[C@H]1CC2CCC1CC2	691518586	YQEKDYRLRMUPKC-KYHHOPLUSA-N	134.222	2.446	30	30	AEEC	
C=CC[C@H](C=O)CCC	33606470	KCZBNTGSHQURPY-QMMMGPOBSA-N	126.199	2.178	30	30	AEEC	
CC1=C(OC(=O)CC(C)C)C(=O)CC1	5766043	BMRCKURWGZUABP-UHFFFAOYSA-N	196.246	2.213	30	30	AEEC	
CC/C=C\C=C/C(C)=O	39068144	LWRKMRFJEUFXIB-RZSVFLSASA-N	124.183	2.098	30	30	AEEC	
Cc1cc(C#N)oc1Br	141215175	OFRQNAQOIUPYLF-UHFFFAOYSA-N	186.008	2.222	30	30	AEEC	
C#Cc1ccccc1NC(=O)C1(C)CC1	675078459	GKEPRYQNMPRANK-UHFFFAOYSA-N	199.253	2.407	30	30	AEEC	
CC1=CC(=O)[C@]2(C(C)C)C[C@H]12	1589730	LTTVJAQLCIHAFV-SCZZXKLOSA-N	150.221	2.178	30	30	AEEC	
C(=N/C1CCCCC1)\c1ncc[nH]1	143897392	MRGMDSXWFHAEJB-MDWZMJQESA-N	177.251	2.161	30	30	AEEC	
C[C@H]1CCc2nc(C#N)ccc2C1	214895683	RIPKZSCHFQWKQI-QMMMGPOBSA-N	172.231	2.078	30	30	AEEC	
CCc1ccc(C#N)c(F)c1	118788563	POZXQPWFEBKHJH-UHFFFAOYSA-N	149.168	2.260	30	30	AEEC	
CCC#CC[C@@H]1CCCC1=O	5767926	LEILLIRFSQTRFY-SECBINFHSA-N	150.221	2.159	30	30	AEEC	
C[C@@H]1[C@H]2C=C[C@@H](C2)[C@]1(C)C=O	256880194	MWIMNADEOQZXBT-XFWSIPNHSA-N	150.221	2.034	30	30	AEEC	
C#CCOc1c(C)cc(OC)cc1C	39090379	YDWRQCRSGZZZRY-UHFFFAOYSA-N	190.242	2.324	30	30	AEEC	
CC[C@H](C)O[S@@](=O)O[C@H](C)CC	627276255	RZIOGLWQPURKKN-JDICNCQASA-N	194.296	2.195	30	30	AEEC	
C=C[C@@H](CCCC)OC(C)=O	33506304	SIOVHXRHPCJGFJ-VIFPVBQESA-N	156.225	2.294	30	30	AEEC	
N#Cc1cc2c(Cl)nccc2o1	34413859	GGTFRFXJJQQBSW-UHFFFAOYSA-N	178.578	2.353	30	30	AEEC	
C=C(C)[C@@H]1CC[C@]1(C)C(=O)O	39066431	MUQLOBMNASVVGE-CBAPKCEASA-N	154.209	2.063	30	30	AEEC	
C#CCCN1CCC(C)(C)CC1	82494032	LCVYGDYXMOMYOJ-UHFFFAOYSA-N	165.280	2.132	30	30	AEEC	
COc1ccc(F)c2[nH]c(C#N)cc12	238349640	RGPPPJDPFGMCFV-UHFFFAOYSA-N	190.177	2.187	30	30	AEEC	
CSc1sccc1/C=N/O	15924193	ZVPVUKOTPDJXLV-QPJJXVBHSA-N	173.262	2.278	30	30	AEEC	
N#Cc1ccnc(-c2ccncc2)c1	47212674	NUUDNXHFWHXFRG-UHFFFAOYSA-N	181.198	2.015	30	30	AEEC	
C#CCCN1CCS[C@@H](C(C)C)C1	685969366	IASVKVVBYAVYHZ-LLVKDONJSA-N	197.347	2.083	30	30	AEEC	
Cn1cc(CC#N)c2ccc(F)cc21	82588178	IYMMTYZBYGMAPP-UHFFFAOYSA-N	188.205	2.383	30	30	AEEC	in-vitro
CC(C)C(Cl)(Cl)C=O	138424809	KJQOQMAGHMMDMV-UHFFFAOYSA-N	155.024	2.015	30	30	AEEC	
[N-]=[N+]=Nc1cccc(CC(=O)O)c1	196436490	UZXQDXYRZHXEQT-UHFFFAOYSA-N	177.163	2.256	30	30	AEEC	
C=CCC[C@H]1[C@H](C(=O)O)C1(C)C	32182786	UHIUCFVKSZCCNJ-JGVFFNPUSA-N	168.236	2.309	30	30	AEEC	
COCCCCCCS	87079101	OGRUKCUOVQSDIN-UHFFFAOYSA-N	148.271	2.123	30	30	AEEC	
C=CCn1ncc2ccccc21	34153912	PANAIEZCVNNLSI-UHFFFAOYSA-N	158.204	2.222	30	30	AEEC	
[N-]=[N+]=Nc1ccc(CO)c(F)c1	145970911	KPMSQZOFSBOCHG-UHFFFAOYSA-N	167.143	2.260	30	30	AEEC	in-vitro
CC[C@H](C)[C@H](C=O)CC	33506650	FBQWJRWQCDONFI-YUMQZZPRSA-N	128.215	2.258	30	30	AEEC	
C=C[C@H]1O[C@]1(C)C(C)(C)C	39131786	CPZJCHLZGZBXBV-APPZFPTMSA-N	140.226	2.376	30	30	AEEC	
C=CC[C@@H](C(=O)O)[C@H]1C=CCC1	1691693	UOSVWXJMXKEOON-DTWKUNHWSA-N	166.220	2.230	30	30	AEEC	
C=CCCCC(=O)[C@]1(C)CCCO1	87226873	UZDIVOGKCIPVCN-NSHDSACASA-N	182.263	2.481	30	30	AEEC	
N#Cc1nc2cc(Cl)ccc2[nH]1	59564399	PDSTXCBQIRKERL-UHFFFAOYSA-N	177.594	2.088	30	30	AEEC	
N#CC1(CN=[N+]=[N-])CCCC1	307300102	BWRCUCUHALGCIL-UHFFFAOYSA-N	150.185	2.381	30	30	AEEC	
N#Cc1cccc2[nH]nc(Cl)c12	14986025	RPLUAXWKHICSNL-UHFFFAOYSA-N	177.594	2.088	30	30	AEEC	
CC(C)(C=O)COC(C)(C)C	17438937	KUPFJJVLDPRCID-UHFFFAOYSA-N	158.241	2.027	30	30	AEEC	
Cc1ccc2c(C#N)cccc2n1	59499081	XTFFRROIGALDGL-UHFFFAOYSA-N	168.199	2.415	30	30	AEEC	
C=C(C)[C@@H]1CC=C(C)[C@@H](OC=O)C1	5767285	BPBPWBGJZQBEKD-MNOVXSKESA-N	180.247	2.460	30	30	AEEC	
CC1=CC[C@@H](C)[C@@H](C=O)C1	4537984	YLGCZMOAYIGIPX-RKDXNWHRSA-N	138.210	2.178	30	30	AEEC	
C#CC1=CC=CC=C(C#C)C1	95922036	LHFSXEQXXBUDNZ-UHFFFAOYSA-N	140.185	2.066	30	30	AEEC	
C/C=C/C=C/C1=C(C)[C@H](OC)CC1=O	223720771	YLCJPHIZZJHRKU-RKOMOGNESA-N	192.258	2.423	30	30	AEEC	
CC#CP(=O)(OCC)OCC	2565700	QJUYNZSVUSXZFS-UHFFFAOYSA-N	176.152	2.233	30	30	AEEC	in-vitro
C[C@]1(C#N)CC(F)(F)C1(F)F	2265385377	PSJNBPZVTSLIKA-SCSAIBSYSA-N	167.105	2.191	30	30	AEEC	
C=CC[C@H](CN)c1ccccc1	34129868	JGJGGQQQBJYWGS-LLVKDONJSA-N	161.248	2.305	30	30	AEEC	
COc1ccccc1[C@@H](C)C#N	37245535	IHBPMWBJAWZDBI-QMMMGPOBSA-N	161.204	2.322	30	30	AEEC	
C#CCOc1ccc2[nH]ccc2c1	83823401	UOMBOZOHHCAYNA-UHFFFAOYSA-N	171.199	2.180	30	30	AEEC	
N#C[C@@H]1CCCc2sc(N)cc21	100096170	YFSOWLFQPGTDOL-LURJTMIESA-N	178.260	2.274	30	30	AEEC	
C=C[C@@H]1C[C@@]1(C)Cl	141220396	LDHWLKBGHJYYIH-PHDIDXHHSA-N	116.591	2.190	30	30	AEEC	
COc1ccc(CC#N)c(C)c1OC	34128419	GQACBHMLNXXGIO-UHFFFAOYSA-N	191.230	2.078	30	30	AEEC	
C=CCOCCCCOCC=C	2003994	DOXPDQHPOSLLIL-UHFFFAOYSA-N	170.252	2.172	30	30	AEEC	
N#C[C@H]1CCc2cccc(F)c21	238551236	HTFOXAKMXJJQKB-MRVPVSSYSA-N	161.179	2.379	30	30	AEEC	
C=C[C@@H]1C=CCC1	96328747	WBRNPACSUWTMKL-SSDOTTSWSA-N	94.157	2.139	30	30	AEEC	
[N-]=[N+]=Nc1cc(F)ccc1C(=O)O	217747017	BTULIKFEWSZCOD-UHFFFAOYSA-N	181.126	2.466	30	30	AEEC	
CCC(F)(F)C(C)(C)C=O	536947985	LQUOEWBLBUEUQL-UHFFFAOYSA-N	150.168	2.257	30	30	AEEC	in-vitro
C[C@@H](S)c1ccoc1	87290675	XGDSJUCXJOPYNF-RXMQYKEDSA-N	128.196	2.270	30	30	AEEC	
CC(C)=CC(=O)C(F)(F)F	100199049	MADVMHHBWSVUQF-UHFFFAOYSA-N	152.115	2.084	30	30	AEEC	
C[C@H](C=O)[C@@H](C)CCCC(C)(C)O	6020539	VPDIJXJVEYAHAP-VHSXEESVSA-N	186.295	2.399	30	30	AEEC	
CCC#CCC1=CCCC1=O	34599020	JTIYMSLFEKLTQA-UHFFFAOYSA-N	148.205	2.079	30	30	AEEC	
C/C(=N/O)C12CCC(CC1)C2	100243549	GNZKEJOUZMLOCJ-YFHOEESVSA-N	153.225	2.417	30	30	AEEC	
C#C[C@H]1CCCCCS1	34127631	JITSBNQAMUNGBH-QMMMGPOBSA-N	140.251	2.295	30	30	AEEC	
CS[C@@H]1CCC[C@H]1C#N	38063648	QPYGJORCDHTOBG-NKWVEPMBSA-N	141.239	2.042	30	30	AEEC	
C#Cc1csc(Br)c1	307306011	SEGAWKROMHXKFE-UHFFFAOYSA-N	187.061	2.492	30	30	AEEC	
CC1=C(N(C)C)C(=O)CC(C)(C)C1	5766041	WEDSJFGQPPOZNR-UHFFFAOYSA-N	181.279	2.211	30	30	AEEC	
CC(=O)Nc1ccc([C@@H](C)C#N)cc1	75578663	ROQNRAHSLXIIER-QMMMGPOBSA-N	188.230	2.272	30	30	AEEC	
CC(C)c1cc(C#N)c(N)s1	20217904	TXDCULBQLGOIOX-UHFFFAOYSA-N	166.249	2.325	30	30	AEEC	in-vitro
Cc1cc(CC#N)nn1-c1ccccc1	41208992	CJRNEVZEOWUCCT-UHFFFAOYSA-N	197.241	2.247	30	30	AEEC	
O=C(O)c1ccccc1C#CC1CC1	88462707	UCAPNHYQJXDWDX-UHFFFAOYSA-N	186.210	2.146	30	30	AEEC	in-vitro
C#Cc1ccc(OC(F)F)c(OC)c1	725327993	CRHJIZZFQXAWMI-UHFFFAOYSA-N	198.168	2.278	30	30	AEEC	
C=CCC(O)(CC)CC=C	1622093	ZNYOYPXOCNWHCW-UHFFFAOYSA-N	140.226	2.280	30	30	AEEC	
C=C(C)[C@H]1CC[C@@]1(C)CCO	5158399	SJKPJXGGNKMRPD-ZJUUUORDSA-N	154.253	2.361	30	30	AEEC	
COc1ccc(/C=C/C(C)=O)cc1O	26838937	BWJQTZKTOVCXOW-ONEGZZNKSA-N	192.214	2.003	30	30	AEEC	
C=C[C@H]1CN1c1ccc(OC)cc1	39089899	VGKKATSGPOGPPS-QHGLUPRGSA-N	175.231	2.070	30	30	AEEC	
C#C[C@H]1CCC[C@H](C)C1	98209885	USAYQYPDQGAETO-IUCAKERBSA-N	122.211	2.446	30	30	AEEC	
ON=C1C[C@H]2C[C@H]1[C@@H]1CCC[C@H]21	263613692	ZOQDYKIXVHGLTC-BGZDPUMWSA-N	165.236	2.273	30	30	AEEC	
CC#COc1ccccc1	39261051	LOFXCXMHDNGNRQ-UHFFFAOYSA-N	132.162	2.046	30	30	AEEC	
C#CCCCOc1cccnc1F	143596925	SNLAKILJYDTTJK-UHFFFAOYSA-N	179.194	2.013	30	30	AEEC	in-vitro
CO[C@@]1(C#N)CCC[C@H](C)C1	39089205	MSADHHWUMBFYSI-IUCAKERBSA-N	153.225	2.105	30	30	AEEC	
C=C[C@H](O)C[C@H]1C[C@H]2CC[C@H]1C2	102245927	AIXNUOOVGKWJBW-MMWGEVLESA-N	166.264	2.360	30	30	AEEC	in-vitro
C=CCC1(NC)CCCC1	197264686	WGTSXQZLACWBHZ-UHFFFAOYSA-N	139.242	2.095	30	30	AEEC	
S[C@H]1CCOc2ccccc21	34957590	PWBOSRJZNBKKQD-VIFPVBQESA-N	166.245	2.440	30	30	AEEC	in-vitro
C=CCN(C(C)=O)c1cccs1	39126047	MUHWRYVSBZMDBF-UHFFFAOYSA-N	181.260	2.287	30	30	AEEC	
CC(C)(C#N)[C@@H](N)c1ccc(F)cc1	211516031	BDUCBTIHZQLGOD-JTQLQIEISA-N	192.237	2.375	30	30	AEEC	
CCCCCC#C/C=C/CO	5510566	OSEIVOVZCSBRQO-CMDGGOBGSA-N	152.237	2.119	30	30	AEEC	
C[C@H](S)C(=O)c1ccccc1	98210149	QYIGYCAYMJIXQH-ZETCQYMHSA-N	166.245	2.188	30	30	AEEC	in-vitro
C[C@H]1[C@H]2C=C[C@@H](C2)[C@]1(C)C=O	256880191	MWIMNADEOQZXBT-AATLWQCWSA-N	150.221	2.034	30	30	AEEC	
C/C(Cc1ccc(C)cc1)=N\O	83263224	QENZFBIAQUGNPJ-PKNBQFBNSA-N	163.220	2.388	30	30	AEEC	
Cc1cc(C#N)cnc1C(F)F	238483572	QMOPCPTXSXSLHG-UHFFFAOYSA-N	168.146	2.199	30	30	AEEC	
N#CCC[C@H]1CC1(Cl)Cl	307588430	XBKAFWDAFLTVAU-YFKPBYRVSA-N	164.035	2.484	30	30	AEEC	
C=Cc1ccc([C@H]2CO2)cc1	5158050	DENMIBABNWPFEG-SNVBAGLBSA-N	146.189	2.401	30	30	AEEC	
CC(C)c1cccnc1C#N	115266363	GNKBDPVOBISBGY-UHFFFAOYSA-N	146.193	2.077	30	30	AEEC	
O=C1CC/C1=C\c1ccccc1	137708645	OARKISAIZLETMQ-CSKARUKUSA-N	158.200	2.433	30	30	AEEC	
C#Cc1cc(Cl)cc(C(=O)O)c1	307382297	BJVSQEOSABSEOZ-UHFFFAOYSA-N	180.590	2.020	30	30	AEEC	
C[C@@H]1C=CCC[C@@]1(C)C=O	33650167	CYGGTUUCLIFNIU-BDAKNGLRSA-N	138.210	2.178	30	30	AEEC	
C=CCc1c(F)ccc(F)c1O	39125745	ORYZHOFSJIJFPZ-UHFFFAOYSA-N	170.158	2.399	30	30	AEEC	
C=CCCCC(=S)N(C)C	36447971	SGXSMWSJUBISDT-UHFFFAOYSA-N	157.282	2.232	30	30	AEEC	
O=C(CCS)Sc1ccccn1	39117371	FKGXDFDIBPDKDF-UHFFFAOYSA-N	199.300	2.020	30	30	AEEC	
Cc1[nH]c2ccccc2c1C=NO	254715091	LIYOPAGSFBPNBS-UHFFFAOYSA-N	174.203	2.284	30	30	AEEC	
CCC(=NO)c1ccc(C)o1	307770457	FPNMHPLWVLHFCR-UHFFFAOYSA-N	153.181	2.176	30	30	AEEC	
C=CC(=O)C1CCCCC1	1841389	WXOZSJIRHYARIF-UHFFFAOYSA-N	138.210	2.322	30	30	AEEC	
CCOC(=O)C(S)(CC)CC	34243645	WTNYAZJWWYSKSS-UHFFFAOYSA-N	176.281	2.038	30	30	AEEC	in-vitro
N#CCC(=O)C1CCCCCC1	53714785	AXHBJNOMNSDGIN-UHFFFAOYSA-N	165.236	2.440	30	30	AEEC	
CC(C)(C#N)C1CCC1	238853759	KSCGFILXVDDCSL-UHFFFAOYSA-N	123.199	2.336	30	30	AEEC	
C#C[C@]12CCCC[C@@H]1S2	100139721	KCEJEDCUHKQEOK-YUMQZZPRSA-N	138.235	2.048	30	30	AEEC	
C=C(O)C(=O)CCCCC	220057225	HVXMHRUVBKNFNY-UHFFFAOYSA-N	142.198	2.208	30	30	AEEC	
CO/N=C/c1nc2ccccc2s1	4390007	OIADNSGJQYJJFQ-UXBLZVDNSA-N	192.243	2.277	30	30	AEEC	
C=CCCC1(CN)CCCC1	238613259	FJKYMFUJIHCDSO-UHFFFAOYSA-N	153.269	2.472	30	30	AEEC	
ON=C/C=C/c1ccccc1	242649104	RUQDOYIAKHIMAN-UHFFFAOYSA-N	147.177	2.160	30	30	AEEC	
CC[C@@H](C#N)c1cccnc1	34247030	RRLKEXAHSJGITH-QMMMGPOBSA-N	146.193	2.099	30	30	AEEC	
C=CCCC[C@@H](C)[C@H](C)O	38582269	AQKLLSFYOWLPKI-BDAKNGLRSA-N	142.242	2.360	30	30	AEEC	
N#Cc1cc2c(nc1Cl)CSC2	82909758	SHHYWYPVPAFYFC-UHFFFAOYSA-N	196.662	2.353	30	30	AEEC	
CC(C)(C#N)c1ccccc1O	147648447	VUBAUGSBVVLEJI-UHFFFAOYSA-N	161.204	2.193	30	30	AEEC	
CC1=CC[C@]2(CC1)O[C@@H]2C	39131945	WBMQKLJSBXWZTH-RKDXNWHRSA-N	138.210	2.274	30	30	AEEC	
C=C[C@@H](C(=O)O)c1ccccc1	39643316	ZSQWQTABLXAFEZ-SECBINFHSA-N	162.188	2.041	30	30	AEEC	in-vitro
O=CCOc1ccc(F)c(Cl)c1	50161323	WUZVUZGMLKOYAH-UHFFFAOYSA-N	188.585	2.057	30	30	AEEC	
CC(C)c1ccc(C#N)c(O)c1	59788421	HYHHIEDVCXUQTM-UHFFFAOYSA-N	161.204	2.387	30	30	AEEC	
CSc1nsc(Cl)c1C#N	32224148	QCEAOTTUBMXSIS-UHFFFAOYSA-N	190.680	2.390	30	30	AEEC	
C=C[C@@H](C)[C@]1(O)CC=CCC1	34454866	HXZSQTINUJKXCK-ZJUUUORDSA-N	152.237	2.280	30	30	AEEC	
C[C@H](C#N)c1ccccc1F	37245461	XIKDFPBWNXGBFT-SSDOTTSWSA-N	149.168	2.453	30	30	AEEC	
C=C(C)[C@H]1CC[C@@H](C)[C@H](O)C1	4099107	KRCZYMFUWVJCLI-KXUCPTDWSA-N	154.253	2.360	30	30	AEEC	in-vitro
CC(C)[C@@H]1CC[C@H](C)C/C1=N\N	196709984	VRHGLODXIVTURM-QYCKTSFUSA-N	168.284	2.393	30	30	AEEC	
CC(C)(C#N)[C@H](N)c1ccc(F)cc1	211515959	BDUCBTIHZQLGOD-SNVBAGLBSA-N	192.237	2.375	30	30	AEEC	
C#Cc1ccc2c(c1)CC[C@H](OC)C2	104516185	BENLSCRTPYNECZ-ZDUSSCGKSA-N	186.254	2.172	30	30	AEEC	
C=C(C)[C@H]1CC=C(C)[C@@H](OC=O)C1	5767154	BPBPWBGJZQBEKD-QWRGUYRKSA-N	180.247	2.460	30	30	AEEC	
C#Cc1ccc([C@H]2CCCCN2)cc1	238007359	SUZAMHWDNDIOQP-CYBMUJFWSA-N	185.270	2.483	30	30	AEEC	
CCCCCCC/C(N)=N/O	2547308	JFADPFVOUUHJPK-UHFFFAOYSA-N	158.245	2.093	30	30	AEEC	
C#Cc1ccccc1OCC	58626252	DMZBUTOTDGCRRB-UHFFFAOYSA-N	146.189	2.067	30	30	AEEC	in-vitro
N#Cc1cc(Cl)c(Cl)cn1	307556198	OACXOZJVEKPFJK-UHFFFAOYSA-N	173.002	2.260	30	30	AEEC	
C[C@@H](C#N)c1ccccc1F	37245459	XIKDFPBWNXGBFT-ZETCQYMHSA-N	149.168	2.453	30	30	AEEC	
CC(C)(C)OC(=O)CCCS	80267845	BERHURMHRKPONF-UHFFFAOYSA-N	176.281	2.038	30	30	AEEC	
Cc1cc(Cl)nc(CC#N)c1	238517257	HBAAPRIDVCZBHU-UHFFFAOYSA-N	166.611	2.110	30	30	AEEC	
c1csc(SC[C@H]2CO2)c1	20078245	RKRRNWJCRUJKGS-ZCFIWIBFSA-N	172.274	2.239	30	30	AEEC	
N#Cc1cnc(-c2ccc(F)cc2)nc1	35323390	IKKXZYQYAZSNFH-UHFFFAOYSA-N	199.188	2.154	30	30	AEEC	
COC[C@H](S)c1ccccc1	197958050	KMJOANZKMSCULR-VIFPVBQESA-N	168.261	2.304	30	30	AEEC	
C=CC[C@@H]1NCCCC1(C)C	98095450	VWYNTDQUJQCEMX-VIFPVBQESA-N	153.269	2.341	30	30	AEEC	in-vitro
Cc1ccc2cnccc2c1C#N	211577064	FWXGYESECGRQBX-UHFFFAOYSA-N	168.199	2.415	30	30	AEEC	
O=[N+]([O-])c1ccccc1CS	39269508	YVTDPUKNXWITNA-UHFFFAOYSA-N	169.205	2.025	30	30	AEEC	
C#CC1(c2ccccn2)CCC1	72187444	DXOAEZWTTPIQMJ-UHFFFAOYSA-N	157.216	2.137	30	30	AEEC	
CC/C=C/B1Oc2ccccc2O1	195941405	QTICDYDCSGBDQP-FPYGCLRLSA-N	174.008	2.451	30	30	AEEC	in-vitro
C[C@@H]1C[C@@H]1c1ccc(C=NO)o1	252391095	VZUDSGVZOPMZEU-SVRRBLITSA-N	165.192	2.211	30	30	AEEC	
C=CCSc1ccccn1	13284240	GQJRMAHIZBHNJX-UHFFFAOYSA-N	151.234	2.360	30	30	AEEC	
C=CCOC(=O)CCc1ccccc1	31317726	XZZUAUYBSOXKLR-UHFFFAOYSA-N	190.242	2.348	30	30	AEEC	
C=C(C)C1=CC(C)(C)C[C@@H]1O	39059410	IBGMKPRJTSZWBO-VIFPVBQESA-N	152.237	2.280	30	30	AEEC	
C=CC[C@H](C(=O)O)[C@@H]1C=CCC1	1691690	UOSVWXJMXKEOON-BDAKNGLRSA-N	166.220	2.230	30	30	AEEC	
N#Cc1cnc(-c2ccccc2F)nc1	35323396	BFZXYORCKKOSFH-UHFFFAOYSA-N	199.188	2.154	30	30	AEEC	
[N-]=[N+]=Nc1ccccc1CCO	195998217	FZCWOUWGGATOSQ-UHFFFAOYSA-N	163.180	2.163	30	30	AEEC	
N/C(=N\c1cccnc1)c1ccccc1	59568822	GESSZQKHDXGJRM-UHFFFAOYSA-N	197.241	2.119	30	30	AEEC	in-vitro
CC(C)C#C[C@H]1CCCC1=O	39049876	ZMEFLOKAORPBNX-SECBINFHSA-N	150.221	2.015	30	30	AEEC