smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N/C(=N\O)C1CCC1	2580870	DEAGOJXAHZYVRR-UHFFFAOYSA-N	114.148	0.533	30	50	ACEA	
NC(=S)N/N=C/c1ccc(O)cc1	18020962	IKDRFCOUGSBGNI-BJMVGYQFSA-N	195.247	0.559	30	50	ACEA	
C#CCN1CCC(=O)CC1	19506682	QFDTVCZEYDRQIQ-UHFFFAOYSA-N	137.182	0.285	30	50	ACEA	in-vitro
N#Cc1ccc2ncnn2c1	82750140	MQDKIFOOGMKSPB-UHFFFAOYSA-N	144.137	0.601	30	50	ACEA	in-vitro
C=C(C(=O)OC)[C@H](C)OC(C)=O	2557040	RECQPQVWZPJQJO-LURJTMIESA-N	172.180	0.667	30	50	ACEA	
CO[C@@H]1C[C@H](C=O)[C@H](OC)O1	4283626	QMIGEDXMDGEZSR-DSYKOEDSSA-N	160.169	0.167	30	50	ACEA	in-vitro
N#C[C@H]1C(=O)NC(=O)C2=C1CCCC2	238655393	JCTPDQCTIBLHDU-MRVPVSSYSA-N	190.202	0.653	30	50	ACEA	
COC(=O)c1ccc(C#CCO)cc1	2534488	QFLBWNWKBXCHKS-UHFFFAOYSA-N	190.198	0.817	30	50	ACEA	in-vitro
C=CC[C@@H]1CCN1	168089279	MDJPQJBJEXXHBV-ZCFIWIBFSA-N	97.161	0.924	30	50	ACEA	
CC(=O)C(C(C)=O)=C(N)N1CCCC1	431891	DKHKNPHYEUYXPY-UHFFFAOYSA-N	196.250	0.431	30	50	ACEA	
OCC#C[C@H](O)c1ccccc1	1726269	NBHKOXMOIRGJAI-JTQLQIEISA-N	162.188	0.716	30	50	ACEA	
NCC#Cc1ccccc1	2516052	DEHHYUARFKIUDI-UHFFFAOYSA-N	131.178	0.997	30	50	ACEA	in-vitro
N#C[C@@H]1CCNC[C@@H]1F	238543980	CYOSERJTRKOYFU-WDSKDSINSA-N	128.150	0.458	30	50	ACEA	
Cn1cnc(CCCC=O)c1	1535787198	CMVFEHHDGFXCDU-UHFFFAOYSA-N	152.197	0.942	30	50	ACEA	
C#CCSCCN	1854449	JXNNUSBDVAUZFU-UHFFFAOYSA-N	115.201	0.312	30	50	ACEA	in-vitro
N#CCn1ccnc1	12360633	ZPGCVVBPGQJSPX-UHFFFAOYSA-N	107.116	0.407	30	50	ACEA	in-vitro
N#Cc1cnsc1N	95643085	FPERFRLFGKKUDQ-UHFFFAOYSA-N	125.156	0.597	30	50	ACEA	in-vitro
ON=C[C@@H]1CCCO1	251531540	XONNUSQKKOZKSJ-YFKPBYRVSA-N	115.132	0.625	30	50	ACEA	
Cn1cnc(C#N)c1C#N	2380641	SUOVGHDPXJUFME-UHFFFAOYSA-N	132.126	0.163	30	50	ACEA	in-vitro
N#CCC(N)=S	5112695	BHPYMZQTCPRLNR-UHFFFAOYSA-N	100.146	0.186	30	50	ACEA	
N#CCCNC(=O)c1ccncc1	15781964	WVLYPLNCVSVOQL-UHFFFAOYSA-N	175.191	0.725	30	50	ACEA	
N#Cc1cccnc1N	19486678	YYXDQRRDNPRJFL-UHFFFAOYSA-N	119.127	0.535	30	50	ACEA	in-vitro
CC[C@H](C)[C@H](N)C#N	34144001	WYCYTTXKDCBDRD-NTSWFWBYSA-N	112.176	0.883	30	50	ACEA	in-vitro
CCOC(=O)[C@@]1(C#N)C[C@H]1F	238797544	RJLQSJLETXMONV-IYSWYEEDSA-N	157.144	0.801	30	50	ACEA	
C#CCCCO	1680814	CRWVOXFUXPYTRK-UHFFFAOYSA-N	84.118	0.392	30	50	ACEA	in-vitro
N#Cc1cc(C=O)ccn1	14982553	JAJMFFPLHLWYJQ-UHFFFAOYSA-N	132.122	0.766	30	50	ACEA	in-vitro
OCC#Cc1ccncc1	22203546	QYFHTILWEGBMKR-UHFFFAOYSA-N	133.150	0.425	30	50	ACEA	in-vitro
C1CC[C@@H]([C@@H]2CO2)OC1	231132609	AOBPJRUSKYFWDU-BQBZGAKWSA-N	128.171	0.954	30	50	ACEA	
C=CCOC[C@H]1CO1	1596386	LSWYGACWGAICNM-LURJTMIESA-N	114.144	0.588	30	50	ACEA	
CCOC(=O)CN1CCC/C1=N\C#N	5716904	HPYCSSKGXITAHU-DHZHZOJOSA-N	195.222	0.525	30	50	ACEA	
C/C(O)=N/[C@@H](Cc1cnc[nH]1)C(=O)O	34294797	KBOJOGQFRVVWBH-ZETCQYMHSA-N	197.194	0.382	30	50	ACEA	endogenous,in-man
CS(=O)(=O)c1ncccc1C#N	52507753	TTZWLHQGFXCTSS-UHFFFAOYSA-N	182.204	0.357	30	50	ACEA	in-vitro
COc1ccc(B2OCCCO2)cc1	195945431	VJYUVWJFKJTXTK-UHFFFAOYSA-N	192.023	0.827	30	50	ACEA	
COc1cccc(/C=N/N=C(N)N)c1	6485003	GOPCEBLOAPYJGK-WUXMJOGZSA-N	192.222	0.303	30	50	ACEA	
C[C@@H]1CN(C)C[C@H](C#N)O1	261113981	BUYDNNIRXJMZPD-RQJHMYQMSA-N	140.186	0.229	30	50	ACEA	
CCCOS(C)(=O)=O	1681652	DKORSYDQYFVQNS-UHFFFAOYSA-N	138.188	0.373	30	50	ACEA	in-vitro
C=CCN1C[C@@H](C)CS1(=O)=O	43199156	NWLBOMJNMMFHHB-SSDOTTSWSA-N	175.253	0.454	30	50	ACEA	
C#C[C@@H](COC)NC(=O)N(CC)CC	170603610	AYHFLYBZODACHV-VIFPVBQESA-N	198.266	0.686	30	50	ACEA	
N#Cc1cc(N)ccc1C(=O)O	238582935	IOOPOUVWODSDLW-UHFFFAOYSA-N	162.148	0.839	30	50	ACEA	in-vitro
CC(CCC(=O)O)=NO	254375607	AESJFNDOKWHJAH-UHFFFAOYSA-N	131.131	0.701	30	50	ACEA	
CN(C)CCCC#N	1635559	HCLFLZTVKYHLCF-UHFFFAOYSA-N	112.176	0.852	30	50	ACEA	in-vitro
COC(=O)/C(=C/N(C)C)C(C)=O	12336337	RPFZLULJSPXVDO-FNORWQNLSA-N	171.196	0.194	30	50	ACEA	
N#CCn1ncn2cccc2c1=O	19092456	FFNKQCKNXKAXHX-UHFFFAOYSA-N	174.163	0.020	30	50	ACEA	in-vitro
CC(=O)/C(C)=N/O	100019285	FSEUPUDHEBLWJY-HWKANZROSA-N	101.105	0.426	30	50	ACEA	in-vitro
O=C1C=C(O)[C@H]2[C@H]1[C@H]1CC[C@H]2O1	104298698	KTJBNTLXOQVJBE-FNCVBFRFSA-N	166.176	0.805	30	50	ACEA	
O=C(O)/C(=N\O)c1ccccc1	2523011	NRNOFFFWOYJUCR-CLFYSBASSA-N	165.148	0.950	30	50	ACEA	
C=CCN[C@@]1(C)CCS(=O)(=O)C1	3865817	ORJPJRJOQNUOPX-QMMMGPOBSA-N	189.280	0.339	30	50	ACEA	
N#CC1(C(=O)O)CCC1	16698740	UMPNPEAXNWBDME-UHFFFAOYSA-N	125.127	0.765	30	50	ACEA	in-vitro
CC(C)C[C@H]1N[C@@H]1C=O	101234289	FFXIWIJJYBZXJL-RNFRBKRXSA-N	127.187	0.572	30	50	ACEA	
NC(N)=Nc1nc2ccccc2[nH]1	5425566	JJWCTKUQWXYIIU-UHFFFAOYSA-N	175.195	0.468	30	50	ACEA	in-vitro
N#Cc1cncc(C(=O)O)c1	21984982	YLVWEUCOZIMGPV-UHFFFAOYSA-N	148.121	0.651	30	50	ACEA	
C=C(Br)CN	57217534	XFSISDMYBCYBKG-UHFFFAOYSA-N	135.992	0.854	30	50	ACEA	in-vitro
O=C(O)CCO/N=C/c1ccncc1	71774133	UEFSSTKXAXUAGA-YRNVUSSQSA-N	194.190	0.907	30	50	ACEA	
N#CC1(C(=O)O)CCC(=O)CC1	238679537	MDSBOGAPWIRSLL-UHFFFAOYSA-N	167.164	0.724	30	50	ACEA	
N#CCC(=O)NCc1ccncc1	372245	ACPRFCGKSGKRCH-UHFFFAOYSA-N	175.191	0.611	30	50	ACEA	in-vitro
CO[C@@H](C)CC=O	1697379	VVXNMKJDQVBOLT-YFKPBYRVSA-N	102.133	0.610	30	50	ACEA	
COc1ccc2c(c1)[C@@H](C=O)C(=O)N2	100008517	OOQUAIXBELNELL-MRVPVSSYSA-N	191.186	0.930	30	50	ACEA	in-vitro
C=CC1(C(=O)OC)CCNCC1	1857779958	JVGWDDUNQOIJSI-UHFFFAOYSA-N	169.224	0.715	30	50	ACEA	
C=CCOC(=O)[C@@H](N)C(C)C	75543093	RJIJIIUDMFWJSW-ZETCQYMHSA-N	157.213	0.699	30	50	ACEA	in-vitro
O=CC1[C@@H]2COC[C@@H]12	100643473	HCNKYBNHDIUTPL-WDSKDSINSA-N	112.128	0.078	30	50	ACEA	in-vitro
ON=C1[C@@H]2[C@@H]3[C@@H]4[C@@H]5[C@H]3[C@H]2[C@@H]5[C@H]14	254771213	UOLPMNJOWHXLTM-YNAYPQENSA-N	147.177	0.814	30	50	ACEA	
C#CCn1cc(C(=O)OC)cn1	1875291147	PMHJYOSVWCPQQJ-UHFFFAOYSA-N	164.164	0.303	30	50	ACEA	
COC[C@H](C)C#N	36677100	ZGQCHFHNSDAMCY-RXMQYKEDSA-N	99.133	0.792	30	50	ACEA	in-vitro
CCOC(=O)C[C@](C)(C#N)OC(C)=O	3131410	AQYLNEBQWYGDIP-SECBINFHSA-N	199.206	0.785	30	50	ACEA	
CN1CCC[C@H](C#N)C1=O	71769540	XBHJJGYOPAAQJL-ZCFIWIBFSA-N	138.170	0.378	30	50	ACEA	
N#CC1(C(=O)O)CC1	389631	KSJJMSKNZVXAND-UHFFFAOYSA-N	111.100	0.375	30	50	ACEA	in-vitro
C(=N/NC1=NCCN1)\c1ccco1	3164493	XSNRWWJSBQHAIE-IZZDOVSWSA-N	178.195	0.162	30	50	ACEA	
N#Cc1ccccc1C[C@H](N)C(=O)O	2385773	OCDHPLVCNWBKJN-VIFPVBQESA-N	190.202	0.513	30	50	ACEA	in-vitro
N#Cc1cc(F)c(Cl)n2nnnc12	95495957	ISZCKYJNQBZCPH-UHFFFAOYSA-N	197.560	0.788	30	50	ACEA	
O=CCc1ccc(O)c(O)c1	901908	IADQVXRMSNIUEL-UHFFFAOYSA-N	152.149	0.839	30	50	ACEA	endogenous,in-man
COC(=O)c1cccnc1C#N	1585551	ANPYBZGPGODWJD-UHFFFAOYSA-N	162.148	0.740	30	50	ACEA	in-vitro
O=C1C=C[C@H]2C(=O)C=C[C@H]12	18722504	OHMSVTZRGLRQNM-OLQVQODUSA-N	134.134	0.497	30	50	ACEA	
Cc1ncncc1C#N	67425300	UXXDANNCYCRMDU-UHFFFAOYSA-N	119.127	0.657	30	50	ACEA	in-vitro
CCOC(=O)[C@@H]1CCC[N+]1(C)C	5717350	DYEAYLYVJSBXII-QMMMGPOBSA-N	172.248	0.788	30	50	ACEA	
C[S+](C)C	8216665	NRZWQKGABZFFKE-UHFFFAOYSA-N	77.172	0.494	30	50	ACEA	endogenous,in-man
CN1C(=O)CC[C@@]1(C)C#N	70453723	LFESTPUNHSGCOI-ZETCQYMHSA-N	138.170	0.521	30	50	ACEA	
N#Cc1ncn(Cc2cncs2)n1	166845367	PBFQMNBYJJZVEP-UHFFFAOYSA-N	191.219	0.655	30	50	ACEA	
C#C[C@@](C)(O)CC	1238583	QXLPXWSKPNOQLE-ZCFIWIBFSA-N	98.145	0.781	30	50	ACEA	world
Cc1cc(N(C)C)c(C#N)c(=O)[nH]1	8606811	BMQKSNHUDFPJNN-UHFFFAOYSA-N	177.207	0.621	30	50	ACEA	
C=CCOCCOCCC(=O)O	201791742	DAYGNAZGJAYJCF-UHFFFAOYSA-N	174.196	0.680	30	50	ACEA	
O=S1(=O)OCc2ccccc21	1682123	SDJPPXJZWJEAPT-UHFFFAOYSA-N	170.189	0.906	30	50	ACEA	
C[C@H](S)C(=O)O	3860781	PMNLUUOXGOOLSP-REOHCLBHSA-N	106.146	0.389	30	50	ACEA	endogenous,in-man
S[C@H]1CCCNC1	72231411	CJZCQFMMGIXMNU-YFKPBYRVSA-N	117.217	0.668	30	50	ACEA	in-vitro
COC(=O)c1ccccc1C#CCO	2525684	YSEORDDJWGLYRL-UHFFFAOYSA-N	190.198	0.817	30	50	ACEA	in-vitro
C=C(C)C(=O)OCCN1CCOCC1	31302726	MNZNJOQNLFEAKG-UHFFFAOYSA-N	199.250	0.438	30	50	ACEA	
COC(=O)c1ccc(C#N)nc1	39407517	FZVAWHJPGGLCPC-UHFFFAOYSA-N	162.148	0.740	30	50	ACEA	in-vitro
C=C(C)C(=O)NCCCN	2555292	GUAQVFRUPZBRJQ-UHFFFAOYSA-N	142.202	0.028	30	50	ACEA	
N#Cc1cccc(O)c1O	2581326	XHPDHXXZBWDFIB-UHFFFAOYSA-N	135.122	0.969	30	50	ACEA	in-vitro
C[C@H](C#N)N1CCOCC1	19935104	YRJOBFAKVQTZCE-SSDOTTSWSA-N	140.186	0.231	30	50	ACEA	in-vitro
CN(C)CCNc1ccc(C#N)nc1	122442093	JPZBKBUJWZSGNA-UHFFFAOYSA-N	190.250	0.927	30	50	ACEA	
O=C[C@H]1CCC2(COC2)OC1	1857787472	VKFDRVZKBTYXLU-SSDOTTSWSA-N	156.181	0.381	30	50	ACEA	
N#CC[C@@H]1CC(F)(F)CN1	1857782995	HVMJICJNFYBAEP-RXMQYKEDSA-N	146.140	0.897	30	50	ACEA	
O/N=C/c1cccc(O)c1O	17176146	UAICVXLIXRIZBA-XBXARRHUSA-N	153.137	0.906	30	50	ACEA	
CN1C(=O)C[C@@H](C(C)(C)C=O)C1=O	238318941	YYNRGHKSYVJTKX-ZCFIWIBFSA-N	183.207	0.216	30	50	ACEA	
N#Cc1cnccn1	164542	PMSVVUSIPKHUMT-UHFFFAOYSA-N	105.100	0.348	30	50	ACEA	in-vitro
Cc1nc(C#N)co1	33835605	NVFTYSPOXDAKMQ-UHFFFAOYSA-N	108.100	0.855	30	50	ACEA	in-vitro
COC(=O)C[n+]1cccc(C(C)=O)c1	2923802	UEGRLONMIVFDKP-UHFFFAOYSA-N	194.210	0.350	30	50	ACEA	
CC(=O)N1CCC(C#N)CC1	165539	NFDGRMQIOHRQHF-UHFFFAOYSA-N	152.197	0.768	30	50	ACEA	in-vitro
CO[C@H](C)C#N	2382892	SFPQDYSOPQHZAQ-SCSAIBSYSA-N	85.106	0.545	30	50	ACEA	in-vitro
C[C@@H](O)CNc1ccc(C#N)nc1	131881072	CRABFYRLNQUVFK-SSDOTTSWSA-N	177.207	0.746	30	50	ACEA	
N#CCC(=O)NC1CC1	2759098	RDHCFMIWCSJGJM-UHFFFAOYSA-N	124.143	0.179	30	50	ACEA	in-vitro
COC1=CC(=O)CC1	395539	DTWCFCILAJVNPE-UHFFFAOYSA-N	112.128	0.880	30	50	ACEA	in-vitro
CC(=O)/C(=C\N(C)C)[N+](=O)[O-]	203467963	UNOZMOSHAWJXBG-GQCTYLIASA-N	158.157	0.255	30	50	ACEA	
CCC(=O)C(C)=NO	253529457	ZVJBPHMCBRHVEV-UHFFFAOYSA-N	115.132	0.816	30	50	ACEA	
C#CC(=O)N1CCC[C@@H](COC)C1	307706570	ZXZPRDOQQHTKSA-SECBINFHSA-N	181.235	0.505	30	50	ACEA	
N#CCc1ccc(-n2cnnn2)cc1	111240	VCKSMAJGWRWEQH-UHFFFAOYSA-N	185.190	0.728	30	50	ACEA	
CN1CCCN/C1=N/C(=O)C(C)(C)C	3075400	LFZZXBLXTOBJOF-UHFFFAOYSA-N	197.282	0.840	30	50	ACEA	
N#CCCN1CCOCC1	19472534	WXVKGHVDWWXBJX-UHFFFAOYSA-N	140.186	0.232	30	50	ACEA	
N#Cc1ccc(OCCN)cc1	38265591	VVUJBFUHEWGKAZ-UHFFFAOYSA-N	162.192	0.896	30	50	ACEA	in-vitro
Cn1nccc1[C@@H]1CO1	236085162	CMUZKDWFFKAVOP-LURJTMIESA-N	124.143	0.491	30	50	ACEA	
CN(C)CCS	1481997	DENMGZODXQRYAR-UHFFFAOYSA-N	105.206	0.478	30	50	ACEA	in-man
CC(=O)O[C@H]1C=CC(=O)C1	5663725	YNCKAQVPQJWLJW-ZETCQYMHSA-N	140.138	0.447	30	50	ACEA	in-vitro
CC1(C)OC(C)(C)/C(=N\O)C1=O	12341735	MMTMRKPVBYTMIY-UITAMQMPSA-N	171.196	0.973	30	50	ACEA	
N/N=C1\C(=O)Nc2ccccc21	18173462	WXUKYQGOSKSDRP-UHFFFAOYSA-N	161.164	0.302	30	50	ACEA	
N/C(COCc1ccccc1)=N\O	19434271	RJYAYNNQTNVPGZ-UHFFFAOYSA-N	180.207	0.950	30	50	ACEA	
C[C@H]1CCOS1(=O)=O	5752000	VWEYDBUEGDKEHC-BYPYZUCNSA-N	136.172	0.125	30	50	ACEA	in-vitro
CC(=O)NC(C)(C)C#N	1667591	LKIVSDJTIHCTLP-UHFFFAOYSA-N	126.159	0.425	30	50	ACEA	in-vitro
COC(=O)/C=C/C(=O)/C=C/C(=O)OC	2518923	LNYFCQSSMWMOKV-GGWOSOGESA-N	198.174	0.014	30	50	ACEA	
N#Cc1ccccc1OCCO	19423690	GUZKSNZTSYVJOZ-UHFFFAOYSA-N	163.176	0.929	30	50	ACEA	in-vitro
C#C[C@](C)(O)[C@@H](O)CC	404572	ICXQQXHKYXGIFH-BQBZGAKWSA-N	128.171	0.142	30	50	ACEA	
N#Cc1n[nH]c2cnccc12	24739577	VEZNENZOHDDKQD-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	
FC[C@H]1CO1	1577574	OIFAHDAXIUURLN-VKHMYHEASA-N	76.070	0.355	30	50	ACEA	
C=CC(C)=O	1680420	FUSUHKVFWTUUBE-UHFFFAOYSA-N	70.091	0.761	30	50	ACEA	biogenic,in-vitro
C[C@@H](S)C(=O)O	3860782	PMNLUUOXGOOLSP-UWTATZPHSA-N	106.146	0.389	30	50	ACEA	endogenous,in-man
C[C@H](S)[C@@H](C)O	4501357	MJQWABQELVFQJL-DMTCNVIQSA-N	106.190	0.686	30	50	ACEA	endogenous,in-man
CCc1nc(SC)[nH]c(=O)c1C#N	5238858	XBFSQNVBIDPVFI-UHFFFAOYSA-N	195.247	0.926	30	50	ACEA	
N/C(=N\O)c1ccc(N)c([N+](=O)[O-])c1	72284271	TVRXCANKIGMPAR-UHFFFAOYSA-N	196.166	0.272	30	50	ACEA	
C#CC1(O)[C@@H](C)CN(C)C[C@@H]1C	94120	MEUPVUHDKKWHNM-IUCAKERBSA-N	167.252	0.568	30	50	ACEA	
N#Cc1nc(N)c(Cl)nc1C#N	2556817	CDKQWBZSAPRZNS-UHFFFAOYSA-N	179.570	0.456	30	50	ACEA	in-vitro
CCOC(=O)C1(C#N)CCOCC1	20283579	KYBMUZAFAFBJFQ-UHFFFAOYSA-N	183.207	0.870	30	50	ACEA	in-vitro
C=C[C@@H]1COC(=O)O1	403303	BJWMSGRKJIOCNR-SCSAIBSYSA-N	114.100	0.708	30	50	ACEA	
C=C1CCC(=O)O1	2015886	SIFBVNDLLGPEKT-UHFFFAOYSA-N	98.101	0.837	30	50	ACEA	in-vitro
Cc1cnc(C#N)cn1	2528733	AYMRPLHDHGMXOF-UHFFFAOYSA-N	119.127	0.657	30	50	ACEA	in-vitro
O=C1C=C[C@H]2C(=O)C=C[C@@H]12	15022466	OHMSVTZRGLRQNM-PHDIDXHHSA-N	134.134	0.497	30	50	ACEA	
CC(=O)ONC(C)(C)C	36455697	FQYDPAFPHLEFFV-UHFFFAOYSA-N	131.175	0.853	30	50	ACEA	in-vitro
N#C[C@H]1C[C@H]2C=C[C@H]1O2	167536940	AHQSHUPQQYFVER-FSDSQADBSA-N	121.139	0.853	30	50	ACEA	
Cc1ncc(N)cc1C#N	223701074	JOSMNIVBESPTEO-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	in-vitro
Cn1cc[n+](CCCC#N)c1	34633036	SROUAIZIOIOQID-UHFFFAOYSA-N	150.205	0.616	30	50	ACEA	
O=S1(=O)C/C(=N\O)c2ccccc21	71772995	LQDBNOWDSYAYLE-VQHVLOKHSA-N	197.215	0.652	30	50	ACEA	
C#CCCC1OCCO1	141632690	LGKAIVGCHXBWHW-UHFFFAOYSA-N	126.155	0.773	30	50	ACEA	
CC(=O)OCC#CCOC(C)=O	1707946	TVIMIQVBDDNCCR-UHFFFAOYSA-N	170.164	0.116	30	50	ACEA	in-vitro
OC1(C[C@H]2CO2)CCC1	200388773	PECYOZWDRJGGMQ-LURJTMIESA-N	128.171	0.690	30	50	ACEA	
C#C[C@H](CO)N1CCCCC1	59383629	GMHHNDZEVAAQTF-SECBINFHSA-N	153.225	0.466	30	50	ACEA	
N/C(=N\O)c1ccc[nH]1	45803002	VIJSXGATFLMXMW-UHFFFAOYSA-N	125.131	0.109	30	50	ACEA	
C#CCO[C@@H](C)CO	87493223	JVSJDKRMKRFRBT-LURJTMIESA-N	114.144	0.017	30	50	ACEA	in-vitro
CC1(C)COB(c2cn[nH]c2)OC1	199607363	UUNSPNOSBIRLHE-UHFFFAOYSA-N	180.016	0.178	30	50	ACEA	
N#CCCn1ccccc1=O	1606328	MJTBYZQWCCOBSJ-UHFFFAOYSA-N	148.165	0.762	30	50	ACEA	
N/C(CC(=O)Nc1ccccc1)=N\O	6344443	XTQZAZLVSUZNQQ-UHFFFAOYSA-N	193.206	0.762	30	50	ACEA	in-vitro
C#CCN1CCCC2(CC2)S1(=O)=O	725608437	UKRHPDIKQRTXMP-UHFFFAOYSA-N	199.275	0.578	30	50	ACEA	
C#CC(=O)N[C@H](C#N)Cc1ccccc1	1875363225	HOLSWMRBPPCTGC-NSHDSACASA-N	198.225	0.871	30	50	ACEA	
N#Cc1ccc2n[nH]nc2c1	2524667	OEBMOZBCDOBXAN-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	
O=C(O)C[C@@H](CS)C(=O)O	71773989	SVEXORXGIFDNOF-VKHMYHEASA-N	164.182	0.092	30	50	ACEA	
CC(=O)C=C1COC1	95911155	SWRPBABRNMYQOL-UHFFFAOYSA-N	112.128	0.532	30	50	ACEA	in-vitro
COC(=O)C(Cl)=NO	252586471	QGSZBXNCEKAJIH-UHFFFAOYSA-N	137.522	0.186	30	50	ACEA	
Cc1cc(C)nc(C#N)n1	436654	UJUJKEOTNKJDHF-UHFFFAOYSA-N	133.154	0.965	30	50	ACEA	in-vitro
C=C(C)C(=O)N(C)C	1608908	QRWZCJXEAOZAAW-UHFFFAOYSA-N	113.160	0.651	30	50	ACEA	in-vitro
N#Cc1n[nH]nc1Cl	2566328	FXURSNQKZJOZMH-UHFFFAOYSA-N	128.522	0.330	30	50	ACEA	in-vitro
CN1C(=O)[C@H](C=O)c2ccccc21	101371238	ZNQDMPVISKJCNB-MRVPVSSYSA-N	175.187	0.946	30	50	ACEA	
N#Cc1ccnc(C(=O)O)c1F	307043913	VRYIJQUGXFEYGO-UHFFFAOYSA-N	166.111	0.791	30	50	ACEA	
O=C[C@@H]1C[C@H]2CC[C@H]1O2	142524462	UQBTXMZEYAAYHY-RRKCRQDMSA-N	126.155	0.753	30	50	ACEA	
CS(=O)(=O)c1cccc(C#N)c1	154171	VWPJXEYDYJQMBC-UHFFFAOYSA-N	181.216	0.962	30	50	ACEA	in-vitro
COC1=CC(=O)C=CC1=O	1603220	ZJKWJHONFFKJHG-UHFFFAOYSA-N	138.122	0.225	30	50	ACEA	endogenous,in-man
N#CCCS	5178853	FCTXEFOUDMXDPD-UHFFFAOYSA-N	87.147	0.830	30	50	ACEA	
C[C@@H](C#N)CN1CCC[C@@H](C(=O)O)C1	31945837	GUBUXOUCINMUHV-DTWKUNHWSA-N	196.250	0.943	30	50	ACEA	
CCO[C@@H](C)OC[C@@H]1CO1	39393977	LKOYNWCKHRXSKP-RNFRBKRXSA-N	146.186	0.784	30	50	ACEA	in-vitro
C[n+]1cn(/N=C\c2ccccc2)cn1	39944638	IKWUBKWKORJXQN-XFFZJAGNSA-N	187.226	0.590	30	50	ACEA	
CN1CCN(CCC#N)CC1	19502505	XMZMOGFGIJQCHN-UHFFFAOYSA-N	153.229	0.147	30	50	ACEA	in-vitro
N#CCc1cccnn1	63046485	SPJOPCDICFIYGR-UHFFFAOYSA-N	119.127	0.543	30	50	ACEA	in-vitro
C=CC(=O)N[C@H](C#N)[C@@H]1CCOC1	1875267057	CBOGZRJTPUIEMP-HTQZYQBOSA-N	180.207	0.217	30	50	ACEA	
COC(=O)C[n+]1ccc(C)cc1	3130254	AMLVBNAMXUAJEM-UHFFFAOYSA-N	166.200	0.456	30	50	ACEA	
C=CCN[C@]1(C)CCS(=O)(=O)C1	3163120	ORJPJRJOQNUOPX-MRVPVSSYSA-N	189.280	0.339	30	50	ACEA	
O/N=C/c1ccnc2c1OCCO2	100002180	SJGPQIFTWMFYBM-BJMVGYQFSA-N	180.163	0.661	30	50	ACEA	
CC#CC(=O)N[C@@H]1C[C@@H]1OCC	306487662	UFXKESGMFMQGLK-SFYZADRCSA-N	167.208	0.303	30	50	ACEA	
CC#C[C@@H](O)CC	5227164	KARLLBDFLHNKBO-LURJTMIESA-N	98.145	0.781	30	50	ACEA	
N/C(C[S@@](=O)c1ccccc1)=N/O	6864542	TVKYGAOWCSLWRX-ZDUSSCGKSA-N	198.247	0.541	30	50	ACEA	in-vitro
Oc1ccc(/C=N/n2cnnc2)cc1	61052	NOVRDRZKUXJKNR-LFYBBSHMSA-N	188.190	0.866	30	50	ACEA	
C=CC/C(N)=N/CCC[C@H](N)C(=O)O	2047715	LMDRHVQXMBGSGU-ZETCQYMHSA-N	199.254	0.112	30	50	ACEA	in-vivo
CCC[C@@H](N)/C(O)=N/O	95939954	YWQDCRINEFTEGQ-SCSAIBSYSA-N	132.163	0.460	30	50	ACEA	in-vitro
O=C(/C=C/c1ccncc1)NO	5225001	FHKODKLQSIWYMG-OWOJBTEDSA-N	164.164	0.600	30	50	ACEA	
Cn1cnc2cc(C#CCO)cnc21	38534110	NREKAEVUMVTRPE-UHFFFAOYSA-N	187.202	0.312	30	50	ACEA	in-vitro
C#CCOC(=O)n1ccnc1	39087617	LLVCOZOEWQQTAV-UHFFFAOYSA-N	150.137	0.501	30	50	ACEA	
C=CCN1CC[C@H](CN)C1	40543300	SQSLLTYAXASINB-MRVPVSSYSA-N	140.230	0.453	30	50	ACEA	in-vitro
C[C@@H]1C[C@@H](C#N)CCS1(=O)=O	1772718149	UCMMRHNCXXSEEK-RQJHMYQMSA-N	173.237	0.723	30	50	ACEA	
C#CC1(OC)COC1	585669948	BZODGUXSQYCAAH-UHFFFAOYSA-N	112.128	0.035	30	50	ACEA	
N#CC[C@H]1CC(F)(F)CN1	1857782996	HVMJICJNFYBAEP-YFKPBYRVSA-N	146.140	0.897	30	50	ACEA	
COC(=O)C12CC(C#N)(C1)C2	38759665	WHDZIHLWBZWJMI-UHFFFAOYSA-N	151.165	0.853	30	50	ACEA	in-vitro
CC#C[C@H](O)C[C@H]1C=CC[C@H]1O	43763058	AKCWQHBCFACCDF-KXUCPTDWSA-N	166.220	0.698	30	50	ACEA	
C#CC1(C(=O)OC)CCOCC1	216413545	ZWYOBCBPOGJGOK-UHFFFAOYSA-N	168.192	0.589	30	50	ACEA	
ON=Cc1ccncc1	245204292	OFYLBLSSPQTTHT-UHFFFAOYSA-N	122.127	0.890	30	50	ACEA	
N#Cc1cc([N+](=O)[O-])ccn1	14982541	ONDDYTHSSNTDLR-UHFFFAOYSA-N	149.109	0.861	30	50	ACEA	in-vitro
CCOC(=O)c1ccnn1CC#N	47218809	SGYSNSWPTUJHNF-UHFFFAOYSA-N	179.179	0.583	30	50	ACEA	
N#CCN1CCCC1	19488582	NPRYXVXVLCYBNS-UHFFFAOYSA-N	110.160	0.606	30	50	ACEA	in-vitro
C#C[C@@]1(O)CCN(C)C[C@H]1C	39404782	PNHQZPZHXOIOBF-RKDXNWHRSA-N	153.225	0.322	30	50	ACEA	
CC(=NO)c1cnc(N)nc1C	252463359	BVEHPLGWBSQSDU-UHFFFAOYSA-N	166.184	0.565	30	50	ACEA	
NOC(=O)c1ccc([N+](=O)[O-])cc1	1732516	VTKRSTQMGNRMHL-UHFFFAOYSA-N	182.135	0.625	30	50	ACEA	in-vitro
O=C1CCC2=C1COCO2	2149591	BIZWYVHBKSEJJL-UHFFFAOYSA-N	140.138	0.608	30	50	ACEA	in-vitro
N/C(Cc1ccccc1[N+](=O)[O-])=N\O	5514870	KKPLFHDOKYZHSU-UHFFFAOYSA-N	195.178	0.884	30	50	ACEA	in-vitro
N#CC1CCN(CCO)CC1	75541700	GDPPKOWXZGFJLI-UHFFFAOYSA-N	154.213	0.214	30	50	ACEA	
Cc1c(C(N)=O)sc(N)c1C#N	2576182	DZIJAMQPHHDKAM-UHFFFAOYSA-N	181.220	0.609	30	50	ACEA	in-vitro
C=CCN1CCC(C(=O)O)CC1	8699142	YATPBXLNVFLVJQ-UHFFFAOYSA-N	169.224	0.969	30	50	ACEA	
C=CCOC(=O)N1CCC[C@@H](N)C1	12651141	YNKZAYMCRFZUNL-MRVPVSSYSA-N	184.239	0.732	30	50	ACEA	in-vitro
C=C(C)CCC(N)=O	104643105	YQFFOEXPURTKPQ-UHFFFAOYSA-N	113.160	0.828	30	50	ACEA	
C=C/C(O)=N/C[C@@H]1CCOCO1	328596937	BQWLFZUQEYMPNM-ZETCQYMHSA-N	171.196	0.892	30	50	ACEA	
CC(C)(C)OCCOS(C)(=O)=O	35287519	BFRZAOBUTPYLEH-UHFFFAOYSA-N	196.268	0.778	30	50	ACEA	in-vitro
C#Cc1ccc(C[C@H](N)C(=O)O)cc1	38392139	PPDNGMUGVMESGE-JTQLQIEISA-N	189.214	0.622	30	50	ACEA	in-vitro
CN(C1COC1)C(C)(C)C=O	224095999	NFORXRXVDRXGHX-UHFFFAOYSA-N	157.213	0.295	30	50	ACEA	
C[C@@H]1CC(=NO)[C@H](C)CN1	252694413	KGBNPUJGRLUWIP-PHDIDXHHSA-N	142.202	0.835	30	50	ACEA	
CC(=O)/C(CN1CCCCC1)=N/O	246393	WEQUIDVWFIERJU-MDZDMXLPSA-N	184.239	0.892	30	50	ACEA	
CC(C)(C)O/C(O)=N/CC(=O)O	82070496	VRPJIFMKZZEXLR-UHFFFAOYSA-N	175.184	0.800	30	50	ACEA	biogenic,in-vitro
COC(OC)/C(=C/N(C)C)C(C)=O	95221264	QMKUPHLNFRTYKF-SOFGYWHQSA-N	187.239	0.640	30	50	ACEA	
N#C[C@H]1C(=O)NC(=O)C2=C1CCC2	526059760	AXDRYXZZZQHYSW-SSDOTTSWSA-N	176.175	0.263	30	50	ACEA	
N#Cc1ccccc1N1CCNCC1	2390001	FRICBZWJFIRJOB-UHFFFAOYSA-N	187.246	0.968	30	50	ACEA	in-vivo
C[C@]1(C=O)CC=CCO1	1875390053	PHQQMIKIFLPVPX-SSDOTTSWSA-N	126.155	0.921	30	50	ACEA	
N#CCC(=O)N1CCCCC1	74125	ANLQHFYDQPMDJY-UHFFFAOYSA-N	152.197	0.913	30	50	ACEA	in-vitro
N#CCCC#N	1680419	IAHFWCOBPZCAEA-UHFFFAOYSA-N	80.090	0.814	30	50	ACEA	investigational
CC[C@H](C#N)n1ncc(N)n1	685951134	MBCBAAJUNNODTP-RXMQYKEDSA-N	151.173	0.335	30	50	ACEA	
N/N=C/c1cnc2ccccc2n1	205077064	QJAPITNNBHKWAV-WUXMJOGZSA-N	172.191	0.922	30	50	ACEA	
CC1(C)O[C@@H]2C[C@@H]([C@@H]3CO3)O[C@@H]2O1	34275390	WKCVRECDMAIKJS-FKSUSPILSA-N	186.207	0.652	30	50	ACEA	
CS(=O)(=O)c1cncc(C#N)c1	116857689	RNFWZLQSDAVFGS-UHFFFAOYSA-N	182.204	0.357	30	50	ACEA	
CC(C)(S)[C@H](N)C(=O)O	114124	VVNCNSJFMMFHPL-GSVOUGTGSA-N	149.215	0.107	30	50	ACEA	fda,metabolite
COc1nccnc1C#N	337830	NHYBJRFMQYBLTP-UHFFFAOYSA-N	135.126	0.357	30	50	ACEA	
CC(C)(O)CC#N	2584432	CWPMDJFBWQJRGT-UHFFFAOYSA-N	99.133	0.671	30	50	ACEA	in-vitro
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2CO	4977675	GAFZBOMPQVRGKU-IVZWLZJFSA-N	167.252	0.875	30	50	ACEA	
C#C[C@H](O)[C@H]1COC(C)(C)O1	15809818	UVXSWVDZLNDNJC-NKWVEPMBSA-N	156.181	0.132	30	50	ACEA	
COc1cccc(N=C(N)N)c1	15961194	GHJPWSGXHWIAEQ-UHFFFAOYSA-N	165.196	0.600	30	50	ACEA	in-vitro
FC(F)(F)[C@@H]1CO1	4290171	AQZRARFZZMGLHL-REOHCLBHSA-N	112.050	0.948	30	50	ACEA	in-vitro
C=CCOC[C@@H]1CN2CCO[C@@]2(C)O1	17063872	XDDFHYGCEREWAN-UWVGGRQHSA-N	199.250	0.594	30	50	ACEA	
N#Cc1ccc(N)nc1	19441342	KDVBYUUGYXUXNL-UHFFFAOYSA-N	119.127	0.535	30	50	ACEA	in-vitro
O=CCCC(=O)O	1532577	UIUJIQZEACWQSV-UHFFFAOYSA-N	102.089	0.050	30	50	ACEA	endogenous,in-man
CC[C@H](C(=O)OC)[N+](C)(C)C	5468464	HCXNOKPAEPWWQW-SSDOTTSWSA-N	160.237	0.644	30	50	ACEA	
O=C[C@H]1[C@H]2C[C@@H]3OC(=O)C[C@@H]3[C@@H]12	71774232	UGRVFSIXTBUNBD-QZIAOZNMSA-N	166.176	0.383	30	50	ACEA	
C1[C@H]2C[C@]3(CO3)[C@H]1[C@@H]1O[C@H]21	216210456	GEIDOFPJIIHSCE-SHGPDSBTSA-N	138.166	0.563	30	50	ACEA	
N#C[C@@H]1CCNC[C@H]1F	238714983	CYOSERJTRKOYFU-NTSWFWBYSA-N	128.150	0.458	30	50	ACEA	
CC#CCC[C@@H](O)[C@@H]1CO1	43199153	KIUUIRXXFFRSIY-SFYZADRCSA-N	140.182	0.550	30	50	ACEA	
CC(C)(COS(C)(=O)=O)[N+](=O)[O-]	117926284	ITLNVNMYSVRTHM-UHFFFAOYSA-N	197.212	0.018	30	50	ACEA	
N#Cc1cc2cc[nH]c2[n+]([O-])c1	306447197	DINSDBBFGIAZFB-UHFFFAOYSA-N	159.148	0.673	30	50	ACEA	
C#CCCNC1(C(N)=O)CCCCC1	225523268	IABVMRRNRKDVJA-UHFFFAOYSA-N	194.278	0.788	30	50	ACEA	
CC(C)C(=O)N[C@H](CS)C(=O)O	391112	BWBQXMAXLAHHTK-RXMQYKEDSA-N	191.252	0.142	30	50	ACEA	
OCCC#CI	3164239	QASIQGKCAMPXHV-UHFFFAOYSA-N	195.987	0.765	30	50	ACEA	
N#CC1(CO)CC1	34928959	QMCQBAJOOAMKBX-UHFFFAOYSA-N	97.117	0.282	30	50	ACEA	in-vitro
NC1=CC(=O)CC1	31776016	LSROXAYPMFICCA-UHFFFAOYSA-N	97.117	0.192	30	50	ACEA	in-vitro
COC1=C(OC)C(=O)C=CC1=O	1686871	NADHCXOXVRHBHC-UHFFFAOYSA-N	168.148	0.199	30	50	ACEA	in-vitro
Cc1cccc(NC(=N)N=C(N)N)c1	5782223	CFHPNABTZSOBQJ-UHFFFAOYSA-N	191.238	0.615	30	50	ACEA	
C#C[C@H](C[C@H]1CCOC1)NC(=O)C=C	1875367971	FEJYGZCBCUMWNT-NXEZZACHSA-N	193.246	0.717	30	50	ACEA	
O=CCN1C(=O)c2ccccc2C1=O	1656314	LMRDBJZQDUVCQH-UHFFFAOYSA-N	189.170	0.482	30	50	ACEA	in-vitro
CC(C)(C)OC(=O)NCC=O	2379635	ACNRTYKOPZDRCO-UHFFFAOYSA-N	159.185	0.710	30	50	ACEA	in-vitro
N#Cc1c(-c2ccccc2)no[n+]1[O-]	2562608	PMYJGTWUVVVOFO-UHFFFAOYSA-N	187.158	0.847	30	50	ACEA	in-vitro
CCOC(=O)[C@H]1C[C@@H]1C=O	2242631	MDWXTLNIZCHBJE-RITPCOANSA-N	142.154	0.385	30	50	ACEA	in-vitro
CN(O)C(=O)c1ccco1	15780037	KCAHIEOWHDMBKM-UHFFFAOYSA-N	141.126	0.741	30	50	ACEA	in-vitro
C#CCN1CCCC1	31720204	IUGUPWHFLZEPHN-UHFFFAOYSA-N	109.172	0.715	30	50	ACEA	in-vitro
N#Cc1cccnc1NCCO	15020248	WSLQHHGQBZIPEU-UHFFFAOYSA-N	163.180	0.357	30	50	ACEA	in-vitro
COc1ccc2c(c1)[C@H](C=O)C(=O)N2	100008516	OOQUAIXBELNELL-QMMMGPOBSA-N	191.186	0.930	30	50	ACEA	in-vitro
CC1=NOC(=O)[C@@H]1CCC(=O)O	100568300	DEDBUEJPFDYZIE-RXMQYKEDSA-N	171.152	0.400	30	50	ACEA	in-vitro
COC(OC)[C@H](C)C#N	165129369	HARZOGJXMSZKTJ-RXMQYKEDSA-N	129.159	0.765	30	50	ACEA	in-vitro
SCCOCCOCCS	4501372	HCZMHWVFVZAHCR-UHFFFAOYSA-N	182.310	0.879	30	50	ACEA	in-vitro
O=CC1(Cl)CCOCC1	238505908	GVZIRYUOWUNGCH-UHFFFAOYSA-N	148.589	0.973	30	50	ACEA	
C#CC1(NC(=O)OC(C)(C)C)COC1	575598459	CGTDXHSWFMCFEL-UHFFFAOYSA-N	197.234	0.913	30	50	ACEA	
C=CC[C@H](O)CC(=O)N(C)OC	43763156	XHQFHHQYPQVPQW-ZETCQYMHSA-N	173.212	0.333	30	50	ACEA	
C#CCO[C@H]1CN2CCC1CC2	1547638	XVFJONKUSLSKSW-JTQLQIEISA-N	165.236	0.730	30	50	ACEA	investigational
N/N=C(\S)NCc1cccnc1	18202848	APBGERKKEPNJPX-UHFFFAOYSA-N	182.252	0.331	30	50	ACEA	in-vitro
O=C1c2cccnc2C(=O)N1O	34127761	XCLIICWPGQIRDA-UHFFFAOYSA-N	164.120	0.067	30	50	ACEA	
Cc1ccnc(C#N)n1	39052871	XXQWGLMZNGIYQY-UHFFFAOYSA-N	119.127	0.657	30	50	ACEA	in-vitro
C=C(CC(F)(F)C(=O)O)C(=O)O	72194361	SEJFKMHKHJIQIV-UHFFFAOYSA-N	180.106	0.737	30	50	ACEA	
CCB1O[C@H]2COC[C@H]2O1	195764693	BJTHLAYOPLNXAQ-OLQVQODUSA-N	141.963	0.309	30	50	ACEA	
CC(=O)[C@@H]1C[C@H]1C#N	238170272	XZVBXESTSCGHAN-WDSKDSINSA-N	109.128	0.735	30	50	ACEA	
CO[C@H](C=O)C1CCOCC1	238854257	NEGBAJIZAWXNFL-MRVPVSSYSA-N	158.197	0.627	30	50	ACEA	
C=C[C@@H]1O[C@@H]2[C@H](O1)[C@H]1C[C@@H]2[C@H]2O[C@@H]12	254294148	XCASRRBFHDBWLQ-PFEIYZJQSA-N	180.203	0.700	30	50	ACEA	
C=C(CO)c1cc(F)n(C)n1	1875319583	JAQZYOBSFUOCEW-UHFFFAOYSA-N	156.160	0.565	30	50	ACEA	
C=C(CN(CC)CC)C(=O)O	34075602	QVORBTXUFAMNBR-UHFFFAOYSA-N	157.213	0.969	30	50	ACEA	in-vitro
Cn1cc(C#N)cn1	2537518	NIBQNKBEGIMBSV-UHFFFAOYSA-N	107.116	0.292	30	50	ACEA	in-vitro
NN/C=N/C(=S)Nc1ccccc1	148348619	SWPBGGLWFRFGGO-UHFFFAOYSA-N	194.263	0.875	30	50	ACEA	
C#C[C@@H]1CC[C@@H](C(=O)OC)NC1	223780533	GWLGJHDGNFMINM-SFYZADRCSA-N	167.208	0.161	30	50	ACEA	
N#Cc1cc(O)cc(O)c1	2565999	ABHOEQJNEOMTEK-UHFFFAOYSA-N	135.122	0.969	30	50	ACEA	in-vitro
N#Cc1cnccc1O	15767237	ZSGWFOMHWZIAEW-UHFFFAOYSA-N	120.111	0.659	30	50	ACEA	in-vitro
C#CCN(C)c1cccc(CN)n1	130792994	RRFAMSJBTNEKNM-UHFFFAOYSA-N	175.235	0.610	30	50	ACEA	
N#C[C@@H]1CCCNCC1	57354177	FDDYAXBCPQKJLJ-SSDOTTSWSA-N	124.187	0.900	30	50	ACEA	in-vitro
COC(=O)C(C)(C)C#N	2585914	TZPHOIMASXVLQZ-UHFFFAOYSA-N	127.143	0.709	30	50	ACEA	in-vitro
C#Cc1cc(N)ccn1	39050090	FDDMCWZGQTZWFR-UHFFFAOYSA-N	118.139	0.645	30	50	ACEA	in-vitro
CC[C@](C)(C#N)[N+](=O)[O-]	3075416	NSGHSLTXCFWAIT-RXMQYKEDSA-N	128.131	0.955	30	50	ACEA	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2CO	4521587	GAFZBOMPQVRGKU-LPEHRKFASA-N	167.252	0.875	30	50	ACEA	in-vitro
N#Cc1ccc(=O)[nH]c1	12471683	CCQUUHVUQQFTGV-UHFFFAOYSA-N	120.111	0.247	30	50	ACEA	in-vitro
N#Cc1ncc[nH]1	32241933	QMQZIXCNLUPEIN-UHFFFAOYSA-N	93.089	0.281	30	50	ACEA	in-vitro
CC[C@@H](C)[C@H](N)C#N	34144000	WYCYTTXKDCBDRD-PHDIDXHHSA-N	112.176	0.883	30	50	ACEA	in-vitro
N#C[C@@H]1C[C@H](F)CN1	95642087	HHFUFGKACHWIAV-WHFBIAKZSA-N	114.123	0.210	30	50	ACEA	in-vitro
OCC#CC1CC1	6665111	YPBRKXFDMDCCEA-UHFFFAOYSA-N	96.129	0.392	30	50	ACEA	in-vitro
N/N=C1\C(=O)Nc2ccc(F)cc21	32646564	GYZLCPDITNYCAI-UHFFFAOYSA-N	179.154	0.441	30	50	ACEA	
CC[n+]1c(C#N)cccc1C#N	5340093	RNVCEJWKJMZYTA-UHFFFAOYSA-N	158.184	0.737	30	50	ACEA	
NC(N)=Nc1nc2ccccc2o1	15924515	FNGZREDJXWXRBW-UHFFFAOYSA-N	176.179	0.733	30	50	ACEA	in-vitro
C=C[C@@H]1OB(O)c2ccccc21	169747511	URUNFBSBXUCCAN-VIFPVBQESA-N	159.981	0.631	30	50	ACEA	
CC1(C)OCCO[C@@H]1C=O	1857781085	ONDDOXAGFAIHBE-ZCFIWIBFSA-N	144.170	0.379	30	50	ACEA	
O=CCCCC=O	1729593	SXRSQZLOMIGNAQ-UHFFFAOYSA-N	100.117	0.555	30	50	ACEA	endogenous,in-man
N#Cc1cnccc1N	32141637	LCUHGVFLYAQKDO-UHFFFAOYSA-N	119.127	0.535	30	50	ACEA	in-vitro
Cc1ccnnc1C#N	75519769	XVOXNSDLOXACCF-UHFFFAOYSA-N	119.127	0.657	30	50	ACEA	
CN1CCN(CC(C)(C)C=O)CC1	19735189	YOCZDLHCZMTYNC-UHFFFAOYSA-N	184.283	0.459	30	50	ACEA	
CC(C)[C@@](C)(N)C#N	19851482	CAOHBROWLMCZRP-LURJTMIESA-N	112.176	0.883	30	50	ACEA	
N#Cc1cc(C(=O)O)ccc1N	34115404	SCDUHKOJSMYVPO-UHFFFAOYSA-N	162.148	0.839	30	50	ACEA	in-vitro
CC(=O)NC1(/C(N)=N/O)CCCC1	36379865	MIFFPKWNFPTHND-UHFFFAOYSA-N	185.227	0.182	30	50	ACEA	in-vitro
N/C(=N\O)c1cccc(/C=N/O)c1	72284207	WFCYLXPFAAMTTH-BJMVGYQFSA-N	179.179	0.589	30	50	ACEA	
C#Cc1ncc(C)cc1N	95629617	ZXWHLLITSVUJQL-UHFFFAOYSA-N	132.166	0.954	30	50	ACEA	
Cc1nc(N)ccc1C#N	19735729	OZAIJUZOQOBQDW-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	in-vitro
N#CC12C3C4C1C1C2C3C41C(=O)O	144965294	PXXCZZGKJNAFTD-UHFFFAOYSA-N	173.171	0.333	30	50	ACEA	
C#CC1(N(C)C)CCN(C)CC1	1857784201	OZPSBLCIZUBXCU-UHFFFAOYSA-N	166.268	0.646	30	50	ACEA	
N#Cc1ccc(N=C(N)N)cc1	44699409	BTDGLZSKNFJBER-UHFFFAOYSA-N	160.180	0.463	30	50	ACEA	in-vitro
C=CC[C@@H](N)CC(=O)O	2385908	UEMNCMYSSFWTCS-RXMQYKEDSA-N	129.159	0.365	30	50	ACEA	in-vitro
OCCC#CCN1CCCCC1	5630999	VGLQDXKMJHPROT-UHFFFAOYSA-N	167.252	0.858	30	50	ACEA	in-vitro
Cc1ccc(C#N)c(=O)[nH]1	8612407	FIMGYEKEYXUTGD-UHFFFAOYSA-N	134.138	0.555	30	50	ACEA	
NC1=CC(=O)CCC1	18200963	ZZMRPOAHZITKBV-UHFFFAOYSA-N	111.144	0.582	30	50	ACEA	in-vitro
C#CCOCC1=CCCN(C)C1	96028239	CANUMEYKSDTSPH-UHFFFAOYSA-N	165.236	0.898	30	50	ACEA	
N/N=C/c1cccc(O)c1	98175242	VYUATCMAQLIAIL-WEVVVXLNSA-N	136.154	0.685	30	50	ACEA	
C=C[C@H]1C[C@@H]1C(=O)NC	45071043	SDROJXMEJNDSDJ-WDSKDSINSA-N	125.171	0.555	30	50	ACEA	
C1[C@@H]2O[C@H]2[C@@H]2[C@@H]1[C@@H]1C[C@@H]2[C@@H]2O[C@H]12	252693188	BQQUFAMSJAKLNB-WGLSOIFHSA-N	164.204	0.807	30	50	ACEA	
C#CCCCN=C1NCC(=C)CN1	1875280697	XGQFRUUUEPBTHP-UHFFFAOYSA-N	177.251	0.505	30	50	ACEA	
N#CCCCn1cnc(N)c1	685951281	VRIZPKNJROYWTI-UHFFFAOYSA-N	150.185	0.769	30	50	ACEA	
C=CCOC(C)=O	1683665	FWZUNOYOVVKUNF-UHFFFAOYSA-N	100.117	0.736	30	50	ACEA	
N#CCCSC(=N)N	4721608	ABSHJWZFDFHKRH-UHFFFAOYSA-N	129.188	0.527	30	50	ACEA	
CN1CC[C@H](C#N)C1	34539552	QXYSYYCPALRMRV-ZCFIWIBFSA-N	110.160	0.462	30	50	ACEA	in-vitro
C#Cc1cncc(C(N)=O)c1	170637636	YRYRNARTYZUBAF-UHFFFAOYSA-N	146.149	0.162	30	50	ACEA	in-vitro
CCc1cc(=O)[nH]c2c(C#N)cnn12	229925099	PGCVIBMGRWONMC-UHFFFAOYSA-N	188.190	0.457	30	50	ACEA	
O=C[C@@]1([C@H]2CCCO2)CCCO1	238657388	LZYPCMDLBWCMJM-RKDXNWHRSA-N	170.208	0.914	30	50	ACEA	
CO[C@@H]1C[C@@H](C=O)[C@H](OC)O1	4283631	QMIGEDXMDGEZSR-LYFYHCNISA-N	160.169	0.167	30	50	ACEA	in-vitro
N#C/N=C1\NCCS1	14982514	WTUAWWLVVCGTRG-UHFFFAOYSA-N	127.172	0.160	30	50	ACEA	in-vitro
C#C[C@H]1CCOC1	95708175	YHAJZHXJKUOHJZ-LURJTMIESA-N	96.129	0.656	30	50	ACEA	in-vitro
COC1=CC(=O)[C@@H]2[C@H]3CC[C@@H](O3)[C@H]12	257356944	LFEQXUBUCXKDPH-KHUVANEUSA-N	180.203	0.893	30	50	ACEA	
C=CCN1CC(=O)N(CC=C)CC1=O	28541577	ZJEDOZAYBZZGPQ-UHFFFAOYSA-N	194.234	0.029	30	50	ACEA	
C#CCO[C@H](C)CO	87493224	JVSJDKRMKRFRBT-ZCFIWIBFSA-N	114.144	0.017	30	50	ACEA	in-vitro
N#C[C@H]1CSCC1=O	501239	OHPSBDAUCJNDHP-BYPYZUCNSA-N	127.168	0.442	30	50	ACEA	in-vitro
Cc1cc(=O)n(C)c(O)c1C#N	390901	PJKGLFXXEKCAIE-UHFFFAOYSA-N	164.164	0.271	30	50	ACEA	
C=CC[C@H](NC(C)=O)C(=O)O	399835	QTNLDKHXFVSKCF-LURJTMIESA-N	157.169	0.152	30	50	ACEA	in-vitro
COC1=C(C)O[C@H](C)C1=O	1850844	SIMKGHMLPVDSJE-SCSAIBSYSA-N	142.154	0.852	30	50	ACEA	endogenous,in-man
C=C[C@@H]1C[C@@]1(N)C(=O)OC	71973250	HEPZUSCSZCGDFO-VDTYLAMSSA-N	141.170	0.063	30	50	ACEA	
C=CC[C@@H](N)CC(=O)OC	97756939	XBGLMCWXHVJSLE-ZCFIWIBFSA-N	143.186	0.453	30	50	ACEA	
C#C[C@@H]1CCNC1	144604302	HIUIQKBMXNDIOB-ZCFIWIBFSA-N	95.145	0.229	30	50	ACEA	
N#Cc1ccc(B2OCCCO2)cc1	195892937	PHTWFPYKDUPZDN-UHFFFAOYSA-N	187.007	0.690	30	50	ACEA	
OCC(CO)/N=C/c1ccc(F)cc1	35287396	JYAXPPVYWBLALM-LFYBBSHMSA-N	197.209	0.598	30	50	ACEA	in-vitro
COC(=O)c1cc(C#N)ccn1	39058295	FNYBXMRPDDEITK-UHFFFAOYSA-N	162.148	0.740	30	50	ACEA	in-vitro
COC1CC(C=O)C1	114513183	RUVFLEQPWIRGQS-UHFFFAOYSA-N	114.144	0.610	30	50	ACEA	
N#CC1CCOCC1	14988372	RLZJFTOYCVIYLE-UHFFFAOYSA-N	111.144	0.937	30	50	ACEA	in-vitro
N#CC1CC(O)C1	82046823	MMJQJSQOTGZCHX-UHFFFAOYSA-N	97.117	0.281	30	50	ACEA	in-vitro
CC1=CC(=O)C(C)=C(O)C1=O	85843631	UMYJQPRVRNMXKM-UHFFFAOYSA-N	152.149	0.917	30	50	ACEA	
N#Cc1cccnc1	331637	GZPHSAQLYPIAIN-UHFFFAOYSA-N	104.112	0.953	30	50	ACEA	in-vitro
CCOC(OCC)[C@@H]1CO1	1420645	QIQQWSQARNQPLP-LURJTMIESA-N	146.186	0.784	30	50	ACEA	in-vitro
CC[S@@](C)(=O)=NCC#N	253388055	AYFVNVLIQCAEJC-SECBINFHSA-N	146.215	0.628	30	50	ACEA	
O=C(O)c1cccc(C#CCO)c1	2525640	YNURZLOEFNTCMJ-UHFFFAOYSA-N	176.171	0.729	30	50	ACEA	in-vitro
COc1ccc(/C(N)=N\O)cc1	14136160	WVALRFKCJCIVBR-UHFFFAOYSA-N	166.180	0.790	30	50	ACEA	in-vitro
NCC/N=C(\O)C(F)(F)F	34924886	ZMBJWQJITKNQAY-UHFFFAOYSA-N	156.107	0.464	30	50	ACEA	in-vitro
COc1cnc(C#N)c(OC)c1	38540434	LJXBVWYMXUENCW-UHFFFAOYSA-N	164.164	0.970	30	50	ACEA	in-vitro
N#Cc1ccc[nH]1	1868299	BQMPGKPTOHKYHS-UHFFFAOYSA-N	92.101	0.886	30	50	ACEA	
N#Cc1ccc(C[C@H](N)C(=O)O)cc1	4202289	KWIPUXXIFQQMKN-VIFPVBQESA-N	190.202	0.513	30	50	ACEA	in-vitro
CC#C[C@@H](O)C[C@H]1C=CC[C@H]1O	43763059	AKCWQHBCFACCDF-OPRDCNLKSA-N	166.220	0.698	30	50	ACEA	
C#CCOC[C@H]1CO1	1721553	SYFZCLMMUNCHNH-LURJTMIESA-N	112.128	0.035	30	50	ACEA	in-vitro
ON=C1[C@H]2[C@H]3[C@H]4[C@@H]2[C@@H]2[C@@H]1[C@@H]3[C@@H]42	254771215	UOLPMNJOWHXLTM-ZXRVBMDZSA-N	147.177	0.814	30	50	ACEA	
C#C[C@H](C)N(C)Cc1cnon1	851988829	CPKRBQRVGTUSJW-ZETCQYMHSA-N	165.196	0.523	30	50	ACEA	
N#Cc1cccc(N)c1O	2581338	FMQVUWGTHZPXQU-UHFFFAOYSA-N	134.138	0.846	30	50	ACEA	in-vitro
C=CCOC(=O)CCC(=O)O	2847291	MBYVZGBOJWAZJZ-UHFFFAOYSA-N	158.153	0.580	30	50	ACEA	
O=C(O)c1ccc(F)cc1C#CCO	536949707	BUBCZQPLLDKBHK-UHFFFAOYSA-N	194.161	0.868	30	50	ACEA	
c1ncn(CC2C[C@@H]3O[C@H]3C2)n1	1535542735	UPKFOQWSYXWNLO-YUMQZZPRSA-N	165.196	0.456	30	50	ACEA	
CC(C)C=O	1866952	AMIMRNSIRUDHCM-UHFFFAOYSA-N	72.107	0.841	30	50	ACEA	endogenous,in-man
N#C[C@]1(C(=O)O)CCCOC1	218513380	AOUHIXJGHGHVIF-SSDOTTSWSA-N	155.153	0.391	30	50	ACEA	in-vitro
C1[C@@H]2O[C@H]2C[C@@H]2[C@H]1C[C@@H]1O[C@@H]12	252694559	MGAKFFHPSIQGDC-PZJMJUOOSA-N	152.193	0.951	30	50	ACEA	biogenic
C=C(C)[C@H](C)O	2015849	JEYLKNVLTAPJAF-YFKPBYRVSA-N	86.134	0.943	30	50	ACEA	endogenous,in-man
C[C@@H]1CCOS1(=O)=O	5735720	VWEYDBUEGDKEHC-SCSAIBSYSA-N	136.172	0.125	30	50	ACEA	in-vitro
N#Cc1ccccc1NCCO	20051400	AAEHXPNLWJUOJM-UHFFFAOYSA-N	162.192	0.962	30	50	ACEA	
C[C@@]1(C#N)CCCNC1	72362065	COEWRZLZAGOSHG-ZETCQYMHSA-N	124.187	0.900	30	50	ACEA	in-vitro
N#CCS(=O)(=O)c1ccccc1	153519	ZFCFFNGBCVAUDE-UHFFFAOYSA-N	181.216	0.984	30	50	ACEA	in-vitro
C[N+](C)(C)CC#CCN1CCCC1=O	1547932	CANZROMYQDHYHR-UHFFFAOYSA-N	195.286	0.318	30	50	ACEA	in-vitro
C#C[C@](C)(O)C=C	1676475	VBATUBQIYXCZPA-LURJTMIESA-N	96.129	0.557	30	50	ACEA	
C=C(C)CNC(=S)NC	3861374	UUXUIXBWRPPCIS-UHFFFAOYSA-N	144.243	0.656	30	50	ACEA	
CC#CC(=O)Nc1cccnc1O	306188484	FWFDRJXGCTURPW-UHFFFAOYSA-N	176.175	0.749	30	50	ACEA	
COc1cc(OC)nc(C#N)n1	2540067	JKBOPKHTARFXNE-UHFFFAOYSA-N	165.152	0.365	30	50	ACEA	in-vitro
CC[C@@H](N)CC#N	5925539	FVPPLRDSFQDFLX-RXMQYKEDSA-N	98.149	0.637	30	50	ACEA	in-vitro
N#CC1CC2(CC(=O)N2)C1	521399584	CPLRIVBKLJJPGP-UHFFFAOYSA-N	136.154	0.179	30	50	ACEA	
N#Cc1cncnc1O	2382604	SVOQOFSQLVVHKQ-UHFFFAOYSA-N	121.099	0.054	30	50	ACEA	in-vitro
C=CC[C@](C)(N)C(=O)O	2517021	QMBTZYHBJFPEJB-LURJTMIESA-N	129.159	0.365	30	50	ACEA	biogenic
O=CC1CCNCC1	16697978	HRVXPXCISZSDCC-UHFFFAOYSA-N	113.160	0.185	30	50	ACEA	
NC#CC(=O)C(F)(F)F	328578093	ZOUHBPBMPWQZRJ-UHFFFAOYSA-N	137.060	0.037	30	50	ACEA	
CCOC(=O)[C@@H](C#N)c1ncccn1	209512	CGJJSVUMDOTFHU-ZETCQYMHSA-N	191.190	0.647	30	50	ACEA	in-vitro
COC(Cn1ccnc1/C=N/O)OC	40451261	SULVYDYFKGMGEN-BJMVGYQFSA-N	199.210	0.310	30	50	ACEA	
Cn1cnc2cc(/C=N/O)cnc21	95932886	OMVHYSROYRLNAZ-NYYWCZLTSA-N	176.179	0.776	30	50	ACEA	in-vitro
O=[S@@]1O[C@H]2[C@H]3C=C[C@H](C3)[C@H]2O1	1535639678	WXVFAMOVMUHSLI-DEGCYNSVSA-N	172.205	0.555	30	50	ACEA	
C=C(C)C(=O)OCC[N+](C)(C)C	2528019	USFMMZYROHDWPJ-UHFFFAOYSA-N	172.248	0.812	30	50	ACEA	in-vitro
C#C[C@](C)(O)[C@H](O)CC	5337450	ICXQQXHKYXGIFH-RQJHMYQMSA-N	128.171	0.142	30	50	ACEA	
CSC/C(N)=N/O	6794381	QHRNIKHIMLFEKR-UHFFFAOYSA-N	120.177	0.096	30	50	ACEA	in-vitro
N#CC[C@@H]1CCS(=O)(=O)C1	36896211	XDMQEOQJTQCQGO-ZCFIWIBFSA-N	159.210	0.335	30	50	ACEA	
C#C[C@H](N)C[C@H]1CCOC1	157495424	UHJJXRVEWANAFI-SFYZADRCSA-N	139.198	0.374	30	50	ACEA	
O1[C@@H]2[C@@H]1[C@H]1[C@@H]3[C@H]2[C@@H]2[C@@H]4O[C@@H]4[C@@H]1[C@@H]32	254385820	OQUDOZYKHIOZJM-FXVRTNRKSA-N	162.188	0.273	30	50	ACEA	
C=C[C@H](O)CN(CC)CC	396305	PXEWDINPVYAYHP-QMMMGPOBSA-N	143.230	0.875	30	50	ACEA	
N#CC(F)F	5112484	DQFXLCKTFSDWHB-UHFFFAOYSA-N	77.033	0.775	30	50	ACEA	in-vitro
N#Cc1nc[nH]c1[N+](=O)[O-]	79642922	UNHKJVQFVZYKRW-UHFFFAOYSA-N	138.086	0.190	30	50	ACEA	in-vitro
C#Cc1c[nH]nc1C(=O)O	1857781099	KWMUZYMGTHUPLI-UHFFFAOYSA-N	136.110	0.089	30	50	ACEA	
N#Cc1cnoc1	2564763	ONJYXAHBSGPICV-UHFFFAOYSA-N	94.073	0.546	30	50	ACEA	in-vitro
C=C1C(=O)O[C@@H]2C[C@](C)(O)C(=O)C[C@H]12	38672526	GFSTVWDPRTWASK-XSSZXYGBSA-N	196.202	0.198	30	50	ACEA	biogenic,in-vitro
C#CC[C@]1(C(=O)OC)CCCNC1	711692286	PTHKVPHDLLDOAD-JTQLQIEISA-N	181.235	0.553	30	50	ACEA	
O=C(COc1ccccc1O)NO	283822	HOYVOIQBXUPYGR-UHFFFAOYSA-N	183.163	0.276	30	50	ACEA	
C#C[C@H](C)O	1756137	GKPOMITUDGXOSB-BYPYZUCNSA-N	70.091	0.000	30	50	ACEA	
CCN1CCC(=NO)CC1	3896905	IIQOVJQOSPDVCT-UHFFFAOYSA-N	142.202	0.932	30	50	ACEA	in-vitro
N#Cc1ccnc2c1CC(=O)N2	44712575	ZRXDQYMPBJRMIO-UHFFFAOYSA-N	159.148	0.448	30	50	ACEA	in-vitro
N#Cc1ccc(N)c(N)c1	166836	VWLLPPSBBHDXHK-UHFFFAOYSA-N	133.154	0.723	30	50	ACEA	in-vitro
C=CCNC(=O)c1coc(C)n1	22606267	YODRFBBSVBIWJH-UHFFFAOYSA-N	166.180	0.899	30	50	ACEA	
N#C[C@H]1CC[C@@H](C#N)NC1	95698535	ZDOJURZZPFYFFS-RQJHMYQMSA-N	135.170	0.402	30	50	ACEA	
O=CC(C=O)c1ccc(C(=O)O)cn1	100000524	ASEYNVDFAPPYDR-UHFFFAOYSA-N	193.158	0.261	30	50	ACEA	in-vitro
CCOC(=O)/C(Cl)=N/C	135935406	WOEZHILUMYZCCV-DAXSKMNVSA-N	149.577	0.817	30	50	ACEA	
Cc1nccc(C=NO)n1	254749891	TUOSNYDPUOFVCD-UHFFFAOYSA-N	137.142	0.593	30	50	ACEA	
CCC#CCO	2168472	WLPYSOCRPHTIDZ-UHFFFAOYSA-N	84.118	0.392	30	50	ACEA	in-vitro
C=CCSC[C@H](N)C(=O)O	2517162	ZFAHNWWNDFHPOH-YFKPBYRVSA-N	161.226	0.318	30	50	ACEA	endogenous,in-man
N#Cc1cc(C(=O)O)cc(C(=O)O)c1	6091323	YKADUTAIRWMMFI-UHFFFAOYSA-N	191.142	0.955	30	50	ACEA	
C=C[C@@H](O)[C@H]1COC(C)(C)O1	15809820	SGAHBTSLTNIYOK-RNFRBKRXSA-N	158.197	0.685	30	50	ACEA	
CCN(CC)CC#N	19230166	LVPZSMIBSMMLPI-UHFFFAOYSA-N	112.176	0.852	30	50	ACEA	in-vitro
Nc1ccccc1/N=C1\CNC(=O)C1	107525401	MOFWTEMSJNKACI-QPEQYQDCSA-N	189.218	0.861	30	50	ACEA	
COB(OC)c1ccccn1	169745078	ITSIDKYMJQVPQQ-UHFFFAOYSA-N	150.974	0.070	30	50	ACEA	in-vitro
Nc1cccc(B2OCCCO2)c1	195966010	GBHALPQORITFRG-UHFFFAOYSA-N	177.012	0.401	30	50	ACEA	
C#CC[C@H]1CN[C@H](C(=O)O)C1	4241558	QXUSFQCJGVVVJR-RQJHMYQMSA-N	153.181	0.072	30	50	ACEA	in-vitro
C=CCOC1CCNCC1	14631870	LCFXXIPJMGFPAP-UHFFFAOYSA-N	141.214	0.941	30	50	ACEA	in-vitro
N#C[C@H]1CCC(=O)C1	83632159	RJDDBRGASHENKL-YFKPBYRVSA-N	109.128	0.879	30	50	ACEA	in-vitro
N#Cc1ccc2c(=O)[nH]c(O)nc2c1	90411701	QSYSVPWYMQUTBZ-UHFFFAOYSA-N	187.158	0.500	30	50	ACEA	
N#Cc1cnc2cn[nH]c2c1	96321072	MDFHVGAGWJTLEI-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	
CNC(=O)c1ccc(C#N)cc1	16189296	UGGZWKXUBBYXLT-UHFFFAOYSA-N	160.176	0.918	30	50	ACEA	in-vitro
CC(C)CS(=O)(=O)CC#N	35676542	MQUBJMDRHBSMCN-UHFFFAOYSA-N	161.226	0.581	30	50	ACEA	
CCOC(=O)/C(Cl)=N/O	100002387	UXOLDCOJRAMLTQ-UTCJRWHESA-N	151.549	0.576	30	50	ACEA	in-vitro
Cc1nn(CCO)cc1C#N	306519675	JHAVGSJOKWLAOV-UHFFFAOYSA-N	151.169	0.056	30	50	ACEA	
O=CC1(N2CCOCC2)CCOCC1	258217063	YDGJICXNPXVZNT-UHFFFAOYSA-N	199.250	0.067	30	50	ACEA	
C#CCS(=O)CC#C	145256260	IAIBALJMDAEJEV-UHFFFAOYSA-N	126.180	0.002	30	50	ACEA	in-vitro
C#C[C@@]1(O)CN2CCC1CC2	544570	YRTHQTAVIFQEEG-SECBINFHSA-N	151.209	0.076	30	50	ACEA	
C=C[C@]1(C)CO1	2044857	FVCDMHWSPLRYAB-RXMQYKEDSA-N	84.118	0.961	30	50	ACEA	in-vitro
N#Cc1cnc(Br)nc1N	2555749	CXYLLFGNJJCGHM-UHFFFAOYSA-N	199.011	0.693	30	50	ACEA	in-vitro
CCOC(=O)[C@@H]1C[C@H]1C=O	4528551	MDWXTLNIZCHBJE-NTSWFWBYSA-N	142.154	0.385	30	50	ACEA	in-vitro
CCOC(=O)C[n+]1cccc(C#N)c1	4543143	WKFCTRGUDBVXSR-UHFFFAOYSA-N	191.210	0.409	30	50	ACEA	
CNOC(=O)c1ccccc1	35940088	BBEJNBLSSWFDSN-UHFFFAOYSA-N	151.165	0.978	30	50	ACEA	in-vitro
CC(C)[C@@H](CO)/N=C/N(C)C	39147563	FMDWXFWYAAMFJV-GTUWVTDSSA-N	158.245	0.593	30	50	ACEA	
COC(=O)C#CCCC#CC(=O)OC	45069885	UORNQRWNPMIRHD-UHFFFAOYSA-N	194.186	0.119	30	50	ACEA	
C#Cc1c[nH]c(C=O)c1	224408590	ARSIWWRPXHUBJE-UHFFFAOYSA-N	119.123	0.809	30	50	ACEA	
Cc1ncc2c(c1C#N)CCNC2	238520574	UYLREPBFABUJMV-UHFFFAOYSA-N	173.219	0.907	30	50	ACEA	
Cc1ccc(C(=O)NO)c(O)c1	19504662	GWUYSOZDSVVSQU-UHFFFAOYSA-N	167.164	0.820	30	50	ACEA	
C=CC[C@@H]1COCCO1	71773358	UUZJOJMXNKPVSW-SSDOTTSWSA-N	128.171	0.978	30	50	ACEA	
C#Cc1csc(CC(=O)OC)n1	159717538	KMZROHGGZRLDKS-UHFFFAOYSA-N	181.216	0.840	30	50	ACEA	
c1ncn(C[C@H]2C[C@@H]3O[C@@H]3C2)n1	1535542734	UPKFOQWSYXWNLO-WHUPJOBBSA-N	165.196	0.456	30	50	ACEA	
N#Cc1cc(N)ccn1	35569713	GMKRESMCPMIWGU-UHFFFAOYSA-N	119.127	0.535	30	50	ACEA	in-vitro
OCCC#Cc1ccncc1	38881657	VQXIXEAYMBFYMT-UHFFFAOYSA-N	147.177	0.816	30	50	ACEA	in-vitro
CC#CCSCC(N)=O	591136947	JJWXGRLOSPNMCO-UHFFFAOYSA-N	143.211	0.228	30	50	ACEA	
CC[N+]1(CC#N)CCOCC1	301481	JBYICOPFJDOJFU-UHFFFAOYSA-N	155.221	0.377	30	50	ACEA	
C=CCNC	1845915	IOXXVNYDGIXMIP-UHFFFAOYSA-N	71.123	0.392	30	50	ACEA	in-vitro
C=C(C)C(=O)OC[C@@H](C)O	2012295	VHSHLMUCYSAUQU-ZCFIWIBFSA-N	144.170	0.487	30	50	ACEA	in-vitro
COC(=O)c1ccncc1C#CCN	1857783007	INUQQVJTHPTLAG-UHFFFAOYSA-N	190.202	0.178	30	50	ACEA	
Cc1ncoc1C#N	2004545	JZSLPQXOLZCAME-UHFFFAOYSA-N	108.100	0.855	30	50	ACEA	in-vitro
OCC#C[C@@H](O)c1ccccc1	2347098	NBHKOXMOIRGJAI-SNVBAGLBSA-N	162.188	0.716	30	50	ACEA	
COC(=O)CCCC=O	22009024	YBTZROCKNUIONO-UHFFFAOYSA-N	130.143	0.529	30	50	ACEA	
CCC[C@H](N)/C(O)=N\O	78210649	YWQDCRINEFTEGQ-BYPYZUCNSA-N	132.163	0.460	30	50	ACEA	in-vitro
COC(=NC#N)C1CC1	1772769379	XRZPMLUMRFPUKX-UHFFFAOYSA-N	124.143	0.922	30	50	ACEA	
C#CCSc1nsc(N)n1	4898408	HMJSHIWTDNUKGU-UHFFFAOYSA-N	171.250	0.846	30	50	ACEA	
O=C[C@H]1CCCC(=O)C1=O	110288434	KVHJQZBJPIVCIW-RXMQYKEDSA-N	140.138	0.124	30	50	ACEA	
O=S1(=O)CC[C@@H](S)C1	3865983	SCZFACZLMPADJR-SCSAIBSYSA-N	152.240	0.103	30	50	ACEA	in-vitro
CS(=O)(=O)NN=C1CCCCC1	4996361	YIIRSVZMUABMTL-UHFFFAOYSA-N	190.268	0.856	30	50	ACEA	
N#Cc1cc(F)c(O)nc1O	12958601	JWNUZZLUDDUXPO-UHFFFAOYSA-N	154.100	0.504	30	50	ACEA	in-vitro
Cn1c(C#N)ccc1CC(=O)O	34589926	APMOBEWQZBWHBO-UHFFFAOYSA-N	164.164	0.524	30	50	ACEA	in-vitro
CC[C@H](C)S(=O)(=O)CC#N	35676544	FGYQFNPEDZZDHE-LURJTMIESA-N	161.226	0.723	30	50	ACEA	
CC1(C)C[C@@](C)(O)N[C@H](S)N1	39945167	HMSWFBXXGOMYTB-IYSWYEEDSA-N	176.285	0.270	30	50	ACEA	
CO[C@H]1CN(C(=O)CC#N)CC[C@@H]1C	221264237	PGMPFVLLWRDITK-IUCAKERBSA-N	196.250	0.783	30	50	ACEA	
COC(=O)c1cccc(C=NN)c1	308219831	BWFCNRWUQUYKOW-UHFFFAOYSA-N	178.191	0.766	30	50	ACEA	
N/C(=N\O)C1CCCC1	2580872	FJABAFACLDVRTR-UHFFFAOYSA-N	128.175	0.923	30	50	ACEA	in-vitro
C/C(O)=N/c1ncn[nH]1	5431543	REGWOMUKTJWBAW-UHFFFAOYSA-N	126.119	0.413	30	50	ACEA	in-vitro
N#CCC(=O)c1nc(C(=O)O)cs1	757124044	NNPOOLYYXJVQNT-UHFFFAOYSA-N	196.187	0.938	30	50	ACEA	
COCc1cc(C)nc(NN)c1C#N	245071	CRODZXBLTFOLQR-UHFFFAOYSA-N	192.222	0.694	30	50	ACEA	
C#CCOC[C@@H]1CCCNC1	14631073	FGHJMROJNXGNDF-SECBINFHSA-N	153.225	0.636	30	50	ACEA	
C=CCOCC(=O)O	34596154	QXWUJRONCAPLLL-UHFFFAOYSA-N	116.116	0.274	30	50	ACEA	in-vitro
C=C(C(=O)OC)[C@H](C)CO	39017207	SQYGULMFDBNDHS-RXMQYKEDSA-N	144.170	0.344	30	50	ACEA	
N#Cc1ccc(N)c(C(N)=O)c1	39065533	DPDSEWSXEVCKQX-UHFFFAOYSA-N	161.164	0.239	30	50	ACEA	in-vitro
CC(=O)Nc1ccncc1C#N	307531999	YIFROHBMHNQCAN-UHFFFAOYSA-N	161.164	0.912	30	50	ACEA	
N#Cc1ccc(C(N)=O)cc1	2146943	FUKWTMJZHKZKFA-UHFFFAOYSA-N	146.149	0.657	30	50	ACEA	in-vitro
C=CCOC(=O)N1CCC[C@H](N)C1	2513055	YNKZAYMCRFZUNL-QMMMGPOBSA-N	184.239	0.732	30	50	ACEA	in-vitro
C#CCNC(=O)C(F)(F)F	38233984	GAUSMJHDHCSZOX-UHFFFAOYSA-N	151.087	0.298	30	50	ACEA	
COC(=O)[C@@H](C#N)C1CCNCC1	215537679	BWLGAPAJRQQLDL-QMMMGPOBSA-N	182.223	0.299	30	50	ACEA	
CCOC(=O)C1CC(=NO)C1	217048689	JEGAJOKWFLKGII-UHFFFAOYSA-N	157.169	0.790	30	50	ACEA	
O=C[C@@H]1CC[C@@H]2OC(=O)C[C@@H]21	39330390	DOBNBRNXWCUUQW-XVMARJQXSA-N	154.165	0.527	30	50	ACEA	
C=CC[C@H]1COCCO1	71773359	UUZJOJMXNKPVSW-ZETCQYMHSA-N	128.171	0.978	30	50	ACEA	
O=C[C@]1([C@@H]2CCCO2)CCCO1	238674971	LZYPCMDLBWCMJM-IUCAKERBSA-N	170.208	0.914	30	50	ACEA	
C=CC(=O)N1CC(CC#N)C1	952881983	SUCRWXXGICECHL-UHFFFAOYSA-N	150.181	0.544	30	50	ACEA	
C=CCN1C(=O)CN(C)C1=S	2799860	CSOZJWJXTNWDRD-UHFFFAOYSA-N	170.237	0.231	30	50	ACEA	
C#Cc1cn[nH]c1	34213175	UXZQDYUBSQMFIE-UHFFFAOYSA-N	92.101	0.391	30	50	ACEA	in-vitro
C=CCn1nnc(NC(=O)C(C)C)n1	10010756	ZXCAYXHEIFVBOE-UHFFFAOYSA-N	195.226	0.454	30	50	ACEA	
COC(=O)/C([N+]#N)=C(\O)OC	135920940	UFAZHCVBGMSJHS-UHFFFAOYSA-O	159.121	0.386	30	50	ACEA	
Cc1cc(N)n2ncc(C#N)c2n1	260818659	UYFMGRMSUMOELL-UHFFFAOYSA-N	173.179	0.492	30	50	ACEA	
C#CC(=O)NCC[C@@H]1CC[C@H](N)C1	306417853	ZBDFEGBIBLVCIF-IUCAKERBSA-N	180.251	0.253	30	50	ACEA	
O=C[C@@H]1[C@H]2CCOC[C@@H]21	1857778138	GPSFQOOKZONXJA-QYNIQEEDSA-N	126.155	0.468	30	50	ACEA	
CCOC(OCC)[C@H]1CO1	1420644	QIQQWSQARNQPLP-ZCFIWIBFSA-N	146.186	0.784	30	50	ACEA	in-vitro
N/C(=N\O)c1cccnc1	12505213	AQBMQGDKWIPBRF-UHFFFAOYSA-N	137.142	0.176	30	50	ACEA	in-vitro
COC(=O)c1ccc(C#N)cn1	39058324	WJZGQRSIPFDCJX-UHFFFAOYSA-N	162.148	0.740	30	50	ACEA	
O=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)C=C[C@H]21	105195430	CQDFTDKTCBPRCW-UTSKPXGSSA-N	160.172	0.743	30	50	ACEA	
Fc1ccc(B2OCCCO2)cc1	196052777	BVFPBWCLIYGSMJ-UHFFFAOYSA-N	179.987	0.958	30	50	ACEA	
C=C1CN=C(NC2CC(C)C2)NC1	1776004771	WZYWBAMNSKPNTJ-UHFFFAOYSA-N	179.267	0.890	30	50	ACEA	
C=C(CO)C(=O)OCC	2030916	SYGAXBISYRORDR-UHFFFAOYSA-N	130.143	0.098	30	50	ACEA	in-vitro
SCCS	59436273	VYMPLPIFKRHAAC-UHFFFAOYSA-N	94.204	0.846	30	50	ACEA	endogenous,in-man
CN(C)C1=CC(=O)C(N(C)C)=CC1=O	1693131	BZZIJKWURTYMLH-UHFFFAOYSA-N	194.234	0.029	30	50	ACEA	
C#C[C@H](O)CCC	2041127	LTFTWJYRQNTCHI-LURJTMIESA-N	98.145	0.781	30	50	ACEA	
CCOC(=O)[C@H](C)C=O	2584572	VVCYNVCCODBCOE-RXMQYKEDSA-N	130.143	0.385	30	50	ACEA	in-vitro
CC#CC(=O)Nc1cc[nH]n1	227880436	FPSTYSUFVCMBSS-UHFFFAOYSA-N	149.153	0.372	30	50	ACEA	
CCOS(=O)(=O)OCC	1686883	DENRZWYUOJLTMF-UHFFFAOYSA-N	154.187	0.304	30	50	ACEA	in-vitro
CC(=O)[C@H](C)C#N	14592677	AMQCWPDDXYOEER-SCSAIBSYSA-N	97.117	0.735	30	50	ACEA	in-vitro
CCN(C)CCC#N	19834107	XDZSWBPZWOQXCQ-UHFFFAOYSA-N	112.176	0.852	30	50	ACEA	in-vitro
C#Cc1ccccc1CC(N)=O	147758954	GDTPIGQXNMUFMV-UHFFFAOYSA-N	159.188	0.696	30	50	ACEA	
COc1ccc(C(=O)NCC#N)cc1	2875069	VDQFRAHKMHBFRD-UHFFFAOYSA-N	190.202	0.949	30	50	ACEA	biogenic
CCN(CC)C(=O)/C(=N/O)C(C)=O	5452751	DWYHBWDHUIENDA-VQHVLOKHSA-N	186.211	0.274	30	50	ACEA	
N#CC1CC(N)C1	97757498	PZADMZULTQOXJY-UHFFFAOYSA-N	96.133	0.247	30	50	ACEA	in-vitro
N#CCCN1C(=O)CCC1=O	1672182	SCMNSYGQBBFQOM-UHFFFAOYSA-N	152.153	0.049	30	50	ACEA	
Cc1cc(C)c(/C(N)=N/O)c(=O)[nH]1	17750516	SAEMXOONDDYPKB-UHFFFAOYSA-N	181.195	0.086	30	50	ACEA	
C#Cc1ccnc(N)n1	51971755	NIYUIYKJIYIVFX-UHFFFAOYSA-N	119.127	0.040	30	50	ACEA	in-vitro
N#C[C@H]1CC[C@@H]1C(=O)O	87924743	IGBHPXFFSBIMKR-UHNVWZDZSA-N	125.127	0.621	30	50	ACEA	in-vitro
COC(=O)C12C3C4C1C1C2C3C41C#N	200401296	YJWWJLDCZLPNDS-UHFFFAOYSA-N	187.198	0.421	30	50	ACEA	
CN1C(=O)C[C@H](C(C)(C)C=O)C1=O	238319150	YYNRGHKSYVJTKX-LURJTMIESA-N	183.207	0.216	30	50	ACEA	
C=CCOC(=O)NCCCO	2386845	ZKLMTPLBEYYNKM-UHFFFAOYSA-N	159.185	0.281	30	50	ACEA	
CN1CCC[C@@H](C#N)C1=O	71769542	XBHJJGYOPAAQJL-LURJTMIESA-N	138.170	0.378	30	50	ACEA	
CC(C)(C)OC(=O)N=C1NCCN1	238117065	RMVWLHAAAGYUMR-UHFFFAOYSA-N	185.227	0.470	30	50	ACEA	
C[N@@+]12CCCC[C@@H]1CNC(=O)C2	247646511	KKRNKTUUHNVAIL-KCJUWKMLSA-O	169.248	0.115	30	50	ACEA	
CCC#CC(=O)OCC	1732419	XDPRPKSTFBPPHU-UHFFFAOYSA-N	126.155	0.963	30	50	ACEA	
CCOC(=O)[C@@H](C)[N+](=O)[O-]	2043884	ZXBGJDZWJJFFQY-SCSAIBSYSA-N	147.130	0.215	30	50	ACEA	in-vitro
N#C[C@H]1CCOC1	33359467	OANDNNNKGULGJK-RXMQYKEDSA-N	97.117	0.546	30	50	ACEA	in-vitro
N#Cc1cnc2c(c1)CC(=O)N2	44713373	JYTNXNRPQFUGOF-UHFFFAOYSA-N	159.148	0.448	30	50	ACEA	in-vitro
C[C@H]1CN[C@H](C)CC1=NO	252694412	KGBNPUJGRLUWIP-NTSWFWBYSA-N	142.202	0.835	30	50	ACEA	
N#CCC1(COC(=O)C2CC2)COC1	1345269249	REEFSHAWUYFKTD-UHFFFAOYSA-N	195.218	0.870	30	50	ACEA	
C[N+](C)(C)CC#N	1682427	FCFDNBCKGVPNOG-UHFFFAOYSA-N	99.157	0.216	30	50	ACEA	
CCOC(=O)C1CC(C=O)C1	230400619	JKLRZLCGJIQYPN-UHFFFAOYSA-N	156.181	0.775	30	50	ACEA	
CC(C)(C)O/C(O)=N/S(C)(=O)=O	34180237	GAIZFMKSOHADOV-UHFFFAOYSA-N	195.240	0.675	30	50	ACEA	in-vitro
C#Cc1cnc2[nH]ncc2c1	95628700	LOZKDFHJCRBAHN-UHFFFAOYSA-N	143.149	0.939	30	50	ACEA	in-vitro
N#CC1CC(C(=O)O)C1	97758344	AJZROLCXFIZNQX-UHFFFAOYSA-N	125.127	0.621	30	50	ACEA	in-vitro
C#C[C@@]1(C)CCCN1CC(=O)O	725328080	WHPPTZCRBVHPOD-VIFPVBQESA-N	167.208	0.559	30	50	ACEA	
C(#CC1CC1)CN1CCOCC1	22018386	ZVDWXNXMVBGLHN-UHFFFAOYSA-N	165.236	0.732	30	50	ACEA	
O=C[C@H]1C[C@]12CCOC2	211630784	XTKMNWFNYKEXLN-RQJHMYQMSA-N	126.155	0.612	30	50	ACEA	
C=CCOC(N)=O	1664995	OCAAZRFBJBEVPS-UHFFFAOYSA-N	101.105	0.268	30	50	ACEA	
N#Cc1cccc(C[C@H](N)C(=O)O)c1	2556575	ZHUOMTMPTNZOJE-VIFPVBQESA-N	190.202	0.513	30	50	ACEA	in-vitro
C#CCCCC(=O)OC	2567249	LZULAZTXJLWELL-UHFFFAOYSA-N	126.155	0.963	30	50	ACEA	in-vitro
CC(C)(C=O)CN1CCOCC1	19735552	KVOOZKISXYTWCJ-UHFFFAOYSA-N	171.240	0.544	30	50	ACEA	in-vitro
N#Cc1cnc(O)c([N+](=O)[O-])c1	38537254	SSYCVCKERZMXLP-UHFFFAOYSA-N	165.108	0.567	30	50	ACEA	in-vitro
CC(=O)N1CCSC[C@H]1C#N	259771112	AIDWVBZVZROJIL-SSDOTTSWSA-N	170.237	0.474	30	50	ACEA	
CC[C@@H](C#N)NC	34939444	WRGZNMYHMLXWRH-YFKPBYRVSA-N	98.149	0.508	30	50	ACEA	in-vitro
CNOC(=O)C(F)(F)F	150336589	CCXHPPYZHXPNNG-UHFFFAOYSA-N	143.064	0.226	30	50	ACEA	
COC(=O)c1ccc(C#N)nn1	230503811	FADZVGFNBDURKZ-UHFFFAOYSA-N	163.136	0.135	30	50	ACEA	in-vitro
COC(=O)C(=NO)c1ccccn1	257352017	INGNGFMBSDVQRV-UHFFFAOYSA-N	180.163	0.433	30	50	ACEA	
C#CCC1(N)CCC1	575524963	WSOPDKBLZUQYBI-UHFFFAOYSA-N	109.172	0.891	30	50	ACEA	
C#C[C@](C)(N)CC	4743920	YGWRQPVJLXLHAC-LURJTMIESA-N	97.161	0.747	30	50	ACEA	in-vitro
CCC(=O)OCS	44124059	FZOXUVQVBQMDLT-UHFFFAOYSA-N	120.173	0.827	30	50	ACEA	
C#CCNc1ccc(C#N)nc1	122443713	BXQPCSZYLDPFTN-UHFFFAOYSA-N	157.176	0.998	30	50	ACEA	
N#Cc1n[nH]cc1[N+](=O)[O-]	5605780	BLSWMOIYTDLKTA-UHFFFAOYSA-N	138.086	0.190	30	50	ACEA	
CC1=[N+]([O-])[C@H]2CCCC[C@H]2N(O)C1=O	23114658	HCIQWAQDKKPTED-JGVFFNPUSA-N	198.222	0.500	30	50	ACEA	
COC(=O)[C@H]1CC1(C#N)C#N	39087621	MVNJZGOJYGXLDW-RXMQYKEDSA-N	150.137	0.213	30	50	ACEA	in-vitro
CC1(C#N)COC1	83428727	JHLDEOHYZQLQRJ-UHFFFAOYSA-N	97.117	0.546	30	50	ACEA	in-vitro
COC(=O)C1(C=O)CC1	98210255	RMPZPDNSMGBBAE-UHFFFAOYSA-N	128.127	0.139	30	50	ACEA	
O=C[C@@H]1CCCC(=O)C1=O	110288430	KVHJQZBJPIVCIW-YFKPBYRVSA-N	140.138	0.124	30	50	ACEA	
Cc1noc(N)c1C#N	168736	HWUGKLXAHRZZPN-UHFFFAOYSA-N	123.115	0.437	30	50	ACEA	in-vitro
N#Cc1nc(Br)cnc1N	8698501	XXCFWGIRIFRPER-UHFFFAOYSA-N	199.011	0.693	30	50	ACEA	in-vitro
Cc1nc(N)cnc1C#N	91692969	RXTXJTJYHYQZKP-UHFFFAOYSA-N	134.142	0.239	30	50	ACEA	in-vitro
C#C[C@]1(O)CCN2CCC[C@H]21	228025224	BHGOBOFCYHFGJA-IUCAKERBSA-N	151.209	0.219	30	50	ACEA	
C#CC[C@]1(O)C[C@@H](C(=O)O)C1	1535645784	XVMBCQLCVZNDLL-WRXNHJIOSA-N	154.165	0.235	30	50	ACEA	
C=C[C@H](O)[C@@H](O)C=C	389840	KUQWZSZYIQGTHT-WDSKDSINSA-N	114.144	0.080	30	50	ACEA	in-vitro
Cc1cc(N)n(CCC#N)n1	3206598	GLVQDYSGMRVBBV-UHFFFAOYSA-N	150.185	0.687	30	50	ACEA	in-vitro
CC[C@@H](C(=O)OC)[N+](C)(C)C	5467613	HCXNOKPAEPWWQW-ZETCQYMHSA-N	160.237	0.644	30	50	ACEA	
CC(C)C[C@@H](N)C#N	13549168	ROAHGHLLRAUFEQ-ZCFIWIBFSA-N	112.176	0.883	30	50	ACEA	in-vitro
COc1ncc(C#N)c(OC)n1	83269709	AGJATLRDZXCNDV-UHFFFAOYSA-N	165.152	0.365	30	50	ACEA	
C=C[C@H]1CO1	5226552	GXBYFVGCMPJVJX-BYPYZUCNSA-N	70.091	0.571	30	50	ACEA	in-vitro
CC1=C(O)C(=O)[C@H](C)O1	15849045	INAXVXBDKKUCGI-VKHMYHEASA-N	128.127	0.764	30	50	ACEA	endogenous,in-man
C#C[C@@](C)(O)c1cc(C)on1	95917847	YUGDGZWIUSSLGX-MRVPVSSYSA-N	151.165	0.824	30	50	ACEA	in-vitro
O/N=C/c1ccc(Cl)nn1	148528594	GMSTWAWXGCXWFN-XVNBXDOJSA-N	157.560	0.938	30	50	ACEA	
COC1(C#N)CCOCC1	82164265	JYLRHRCUJLPODN-UHFFFAOYSA-N	141.170	0.706	30	50	ACEA	in-vitro
CCc1ocnc1C(=O)NCC#N	306171947	ARQWIUUVMSSYLW-UHFFFAOYSA-N	179.179	0.490	30	50	ACEA	
N#Cc1ncc(F)cn1	37594165	GAIUVAWQVCEHIS-UHFFFAOYSA-N	123.090	0.487	30	50	ACEA	in-vitro
N#Cc1ccnc(SCC(N)=O)c1	95099996	XRACUDVWMKZTNI-UHFFFAOYSA-N	193.231	0.531	30	50	ACEA	
CCOCC(C#N)C#N	1655600	SVNZHYZHVDZJFZ-UHFFFAOYSA-N	124.143	0.686	30	50	ACEA	
CSc1ncc(C#N)c(=O)[nH]1	8647789	XTLKENCFQIAAJK-UHFFFAOYSA-N	167.193	0.363	30	50	ACEA	in-vitro
N#Cc1cccnc1N1CCOCC1	19092693	QCXHZQXRAOOEQL-UHFFFAOYSA-N	189.218	0.790	30	50	ACEA	in-vitro
N#Cc1ccc2nc[nH]c(=O)c2c1	34348127	VXISBCZDQLPLJO-UHFFFAOYSA-N	171.159	0.795	30	50	ACEA	in-vitro
N#C[C@@]1(C2CC2)CCCC(=O)N1	1857783490	STTKTBXAHBTMAF-SECBINFHSA-N	164.208	0.959	30	50	ACEA	
Cc1cc(C)n(N)c(=O)c1C#N	47784	IOUFHSGKGXNGDO-UHFFFAOYSA-N	163.180	0.051	30	50	ACEA	
CCCC/C(N)=N\O	6755998	RRNLVICCUZTJOW-UHFFFAOYSA-N	116.164	0.923	30	50	ACEA	in-vitro
N#CCCN1CCC[C@H](C(=O)O)C1	31945984	JOUYDRHYQGADPO-QMMMGPOBSA-N	182.223	0.697	30	50	ACEA	
C=CCOC(N)=S	71774025	QAJGLUWFOPZGOC-UHFFFAOYSA-N	117.173	0.433	30	50	ACEA	
C#CC1(O)CN(C(=O)OC(C)(C)C)C1	84351219	VAWFBGXKDDJABY-UHFFFAOYSA-N	197.234	0.601	30	50	ACEA	in-vitro
C#CCn1ccnc1[N+](=O)[O-]	114889061	DNHBKQXETVPSLC-UHFFFAOYSA-N	151.125	0.425	30	50	ACEA	
N#Cc1ncn(Cc2ccon2)n1	307520865	RSTVYOWFRLYZEZ-UHFFFAOYSA-N	175.151	0.186	30	50	ACEA	
N#Cc1cccnc1NN	14807986	AZCGMWOIUKMUHD-UHFFFAOYSA-N	134.142	0.239	30	50	ACEA	in-vitro
C[C@H]1CC(=NO)[C@H](C)CN1	252694414	KGBNPUJGRLUWIP-RITPCOANSA-N	142.202	0.835	30	50	ACEA	
C=CCn1c(=N)n(N)c2ccccc21	5495040	ZZGVUVQSOPONHW-UHFFFAOYSA-N	188.234	0.822	30	50	ACEA	
Cc1ccccc1N=C(N)N	6523257	VVFVRTNNLLZXAL-UHFFFAOYSA-N	149.197	0.900	30	50	ACEA	in-vitro
N#Cc1cccc(C(=N)N)c1	43220559	LYULTZNQVUBBGE-UHFFFAOYSA-N	145.165	0.842	30	50	ACEA	
N#CC1(N2CCCC2)COC1	95630321	KRJBUGXKSOUELB-UHFFFAOYSA-N	152.197	0.375	30	50	ACEA	
C#Cc1cncnc1	1387208	GFVQKBROKWSUNG-UHFFFAOYSA-N	104.112	0.458	30	50	ACEA	in-vitro
C=C[C@H](O)[C@H]1COC(C)(C)O1	8700004	SGAHBTSLTNIYOK-NKWVEPMBSA-N	158.197	0.685	30	50	ACEA	
C#Cc1cccnn1	35569295	HHRXJQNSDKDSKP-UHFFFAOYSA-N	104.112	0.458	30	50	ACEA	in-vitro
N#C[C@H]1C[C@H](O)C1	584651689	MMJQJSQOTGZCHX-URHBZAFASA-N	97.117	0.281	30	50	ACEA	
CCn1ccc(C#N)n1	2537515	HUECRBCJOIYWSB-UHFFFAOYSA-N	121.143	0.775	30	50	ACEA	in-vitro
N#C[C@@H]1CCC[C@@H]1N	13347712	HERJCJRIDHRCKG-WDSKDSINSA-N	110.160	0.637	30	50	ACEA	in-vitro
COc1cncc(/C=N/O)c1	35270384	IYJMHCDUUDDZBX-RUDMXATFSA-N	152.153	0.898	30	50	ACEA	in-vitro
Cn1nc(C2CC2)nc1CC#N	306653875	JIBILBVANUDELE-UHFFFAOYSA-N	162.196	0.759	30	50	ACEA	
O=C[C@@H]1CCCOC1	2511474	KYHPVAHPKYNKOR-LURJTMIESA-N	114.144	0.612	30	50	ACEA	in-vitro
C=C(C(=O)OC)[C@H](O)c1cccnc1	12346026	SVGCYNLCSWXUTM-VIFPVBQESA-N	193.202	0.844	30	50	ACEA	
N#CCC(=O)[C@@H]1CCOC1	48627004	FUXCNUVQVSLRSP-ZCFIWIBFSA-N	139.154	0.506	30	50	ACEA	
O=C1C=CS(=O)(=O)[C@@H]2[C@@H]3C=C[C@@H]3[C@H]12	71785274	FXBSEKBVIHPXNI-HIORRCEOSA-N	196.227	0.298	30	50	ACEA	
COc1ccc(C#N)cn1	166500	DFPYAQAFVHRSAG-UHFFFAOYSA-N	134.138	0.962	30	50	ACEA	in-vitro
C=C(Cl)CO	1562139	OSCXYTRISGREIM-UHFFFAOYSA-N	92.525	0.731	30	50	ACEA	
CC(C)(C#N)N1CCOCC1	19872656	KDIYGYDKSSFLGV-UHFFFAOYSA-N	154.213	0.621	30	50	ACEA	
N#C[C@]1(C(=O)O)CC12CCOCC2	958678762	GRTQNUBXPMAZRB-VIFPVBQESA-N	181.191	0.781	30	50	ACEA	
N#Cc1cccc(OCCN)c1	50442778	XRXLMRKNZYUOND-UHFFFAOYSA-N	162.192	0.896	30	50	ACEA	
N#Cc1cccc(N)c1N	63772424	YLPNLUJHBADYPT-UHFFFAOYSA-N	133.154	0.723	30	50	ACEA	in-vitro
CCOC(=O)C1(C#N)CCNCC1	49805748	UDRJSTYKNNFPAL-UHFFFAOYSA-N	182.223	0.443	30	50	ACEA	
N#CCC#N	1672844	CUONGYYJJVDODC-UHFFFAOYSA-N	66.063	0.424	30	50	ACEA	in-vitro
CC#CC(C)(C)O	2390309	JPKQHUHDYLMRJW-UHFFFAOYSA-N	98.145	0.781	30	50	ACEA	
N#Cc1c(N)cc(N)nc1S	4206203	IHOGZCFZHKXKGV-UHFFFAOYSA-N	166.209	0.406	30	50	ACEA	in-vitro
CC1(C)CC(=O)C(=C(N)N)C(=O)C1	1448410	LIDGPSWCXXAQPV-UHFFFAOYSA-N	182.223	0.074	30	50	ACEA	
CC(=O)OC1=C(C)O[C@@H](C)C1=O	84843253	VPKIUOQJQJVLRW-BYPYZUCNSA-N	170.164	0.769	30	50	ACEA	endogenous,in-man
C[C@@H]1CC(=O)C=C(N)C1	22126777	OUTDGRREBULAEH-YFKPBYRVSA-N	125.171	0.828	30	50	ACEA	in-vitro
N#CCC1CCNCC1	34075385	ZVTFIBQPABQXLK-UHFFFAOYSA-N	124.187	0.900	30	50	ACEA	in-vitro
C#CCNCC(=O)N(CC=C)CC=C	65393374	UVPMZTUKQZFFSL-UHFFFAOYSA-N	192.262	0.410	30	50	ACEA	
N#CCNC(=O)c1c(F)cncc1F	1442987940	YLWKBHMZCWRCAD-UHFFFAOYSA-N	197.144	0.613	30	50	ACEA	
CCNCC#CCNCC	1655623	DHLUQZDOGQUIOO-UHFFFAOYSA-N	140.230	0.209	30	50	ACEA	
CCOC(=O)C(=O)/C=C/N(C)C	2559174	GTCBVGDJIQFBFF-AATRIKPKSA-N	171.196	0.194	30	50	ACEA	in-vitro
C#CCO[C@@H](CC)C(=O)O	37912054	UWZYKPLTGOTDAF-LURJTMIESA-N	142.154	0.499	30	50	ACEA	
O=C(O)C#Cc1ccco1	39209878	UAPVMSZRBHNIAU-UHFFFAOYSA-N	136.106	0.716	30	50	ACEA	
N#Cc1c[nH]c2ncncc12	24429336	GDYUNCUMRKXRHY-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	
N#CCC(=O)C1CC1	2599194	SDARMQNRQJBGQE-UHFFFAOYSA-N	109.128	0.879	30	50	ACEA	in-vitro
N#Cc1ncccc1O	13282563	XTVFTOVNAKNVQK-UHFFFAOYSA-N	120.111	0.659	30	50	ACEA	in-vitro
C=C(C)C(=O)O[C@@H]1CCOC1=O	38363122	QSUJHKWXLIQKEY-ZCFIWIBFSA-N	170.164	0.421	30	50	ACEA	
C#C[C@@H](C)N(C)C	230545618	QNDMMDXLXPLISP-ZCFIWIBFSA-N	97.161	0.570	30	50	ACEA	
N#CCCCSC(=N)N	4642990	PRDJGNVQBVXXEO-UHFFFAOYSA-N	143.215	0.917	30	50	ACEA	investigational
CCOCCOC(=O)CC#N	2545264	UMCLCZMPTREESK-UHFFFAOYSA-N	157.169	0.480	30	50	ACEA	in-vitro
CC(C)OS(=O)(=O)C1CC1	38415946	XKRMLHDJNYNCHZ-UHFFFAOYSA-N	164.226	0.904	30	50	ACEA	in-vitro
C#CCOCCC(=O)O	1639909	GMFDYXLFHSFUHE-UHFFFAOYSA-N	128.127	0.111	30	50	ACEA	in-vitro
C[C@H]1CCO[S@@](=O)O1	4578224	WGMZCGUVEQNCCE-NVNXEXLPSA-N	136.172	0.391	30	50	ACEA	
CCOC(=O)/C(C)=N/O	14684534	BJBDPHKMAMMTFW-GQCTYLIASA-N	131.131	0.400	30	50	ACEA	
C=C[C@H]1C[C@@]1(N)C(=O)OC	71973246	HEPZUSCSZCGDFO-FSPLSTOPSA-N	141.170	0.063	30	50	ACEA	
O=C1C=C(O)COC1	114408231	DYDWBUVQPRZGOE-UHFFFAOYSA-N	114.100	0.028	30	50	ACEA	
NN=Cc1ccccc1O	254750598	MYUNWHTZYXUCIK-UHFFFAOYSA-N	136.154	0.685	30	50	ACEA	
C#CCN(CC#C)CC#C	25695757	ZHOBJWVNWMQMLF-UHFFFAOYSA-N	131.178	0.188	30	50	ACEA	
CC1CN(C(=O)c2c[nH]c(C#N)c2)C1	170597267	JMXOQRRBTSNCOA-UHFFFAOYSA-N	189.218	0.978	30	50	ACEA	
C#CCn1ccc(C(=O)OC)n1	1857780172	PQIVATYOWZWVTR-UHFFFAOYSA-N	164.164	0.303	30	50	ACEA	
C#CC[C@@H](C)O	2504416	JTHLRRZARWSHBE-RXMQYKEDSA-N	84.118	0.391	30	50	ACEA	in-vitro
CCCNC(=O)CC#N	2768433	QXWFLDZVDBAJAG-UHFFFAOYSA-N	126.159	0.426	30	50	ACEA	in-vitro
CN(C)[S+](N(C)C)N(C)C	4352545	IARSSOVWSJAVSZ-UHFFFAOYSA-N	164.298	0.035	30	50	ACEA	in-vitro
C#C[C@@H](CO)NC(=O)OC(C)(C)C	39094522	LFPILXPLMVYREQ-ZETCQYMHSA-N	185.223	0.505	30	50	ACEA	in-vitro
CCOC(=O)[C@H](C#N)c1ncccn1	209513	CGJJSVUMDOTFHU-SSDOTTSWSA-N	191.190	0.647	30	50	ACEA	in-vitro
C#C[C@H](O)C(C)C	5226739	UTIFIONYBLSHIL-LURJTMIESA-N	98.145	0.637	30	50	ACEA	in-vitro
N#Cc1ncnc2[nH]cnc12	8581256	NHYQQYMSESLQDX-UHFFFAOYSA-N	145.125	0.225	30	50	ACEA	
COc1ccc(C#N)nc1	14628952	XUGRSPXJFBZQSS-UHFFFAOYSA-N	134.138	0.962	30	50	ACEA	in-vitro
C[C@H]1NCCC[C@@H]1C#N	95698528	VHFVWTLMMGORAE-RNFRBKRXSA-N	124.187	0.898	30	50	ACEA	
CC(C)(C#N)/N=N/C(N)=O	5439135	CKSAKVMRQYOFBC-CMDGGOBGSA-N	140.146	0.819	30	50	ACEA	
CCOC(=O)N1CC[C@@H]2O[C@@H]2C1	39223780	DAYVKOSSGVXODE-NKWVEPMBSA-N	171.196	0.616	30	50	ACEA	
C#CCN1C[C@@H]2C[C@H]2C1	306721186	HRUOHVGPRWBSAB-YUMQZZPRSA-N	121.183	0.571	30	50	ACEA	
CCOC(=O)C[C@@H]1CO1	2567785	WHUSTVAXKRFVPD-RXMQYKEDSA-N	130.143	0.338	30	50	ACEA	
CCc1cc(=O)[nH]c(O)c1C#N	71773636	WQMPZIYHTPLJJD-UHFFFAOYSA-N	164.164	0.515	30	50	ACEA	
N/C(=N\O)c1ccccc1	12375727	MXOQNVMDKHLYCZ-UHFFFAOYSA-N	136.154	0.781	30	50	ACEA	in-vitro
COC(C)(C)C#N	39249422	GREBWGAVFUQVPM-UHFFFAOYSA-N	99.133	0.935	30	50	ACEA	
COC(=O)C1(C#N)CCNCC1	49804892	GNKQILAUTUVSDE-UHFFFAOYSA-N	168.196	0.053	30	50	ACEA	in-vitro
Cc1cc[nH]c(=O)c1C#N	21982047	XSJRLWNOZDULKJ-UHFFFAOYSA-N	134.138	0.555	30	50	ACEA	in-vitro
CC(/C=N/O)=N/N=C(C)/C=N/O	195528943	NYVNCKYWGBTIGE-FLMLXDDXSA-N	170.172	0.743	30	50	ACEA	
N#Cc1cnc2[nH]ncc2c1	66054435	UEWIETUNZIVFLI-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	in-vitro
CN(C)c1oc(CC(=O)O)nc1C#N	721830938	RWAITZNLXAIJRB-UHFFFAOYSA-N	195.178	0.239	30	50	ACEA	
C#CCN=c1cc(-c2cccnc2)[nH][nH]1	1875368662	IYCHMQISQOESQS-UHFFFAOYSA-N	198.229	0.939	30	50	ACEA	
CC#CC(=O)N(C)Cc1cccnn1	1875377207	VWGMIFVJOZYYHE-UHFFFAOYSA-N	189.218	0.458	30	50	ACEA	
Cc1nsc(N)c1C#N	1414956	PJQFZPWSFDVYIF-UHFFFAOYSA-N	139.183	0.905	30	50	ACEA	in-vitro
C#C[C@H](O)CC	1690299	LBSKEFWQPNVWTP-YFKPBYRVSA-N	84.118	0.391	30	50	ACEA	in-vitro
C=CC[C@H]1CN[C@H](C(=O)O)C1	4241553	JMWRIQIIDLNILM-RQJHMYQMSA-N	155.197	0.625	30	50	ACEA	
COC(=O)c1cc(C#N)ncc1F	238342552	OHUVYBGGVOYDJE-UHFFFAOYSA-N	180.138	0.879	30	50	ACEA	
CCOC(=O)/C(CC)=N/O	16889901	IXWKMXRVEZQGEG-FNORWQNLSA-N	145.158	0.790	30	50	ACEA	
C=CC[C@@]1(C(=O)O)CCCN1	4241273	WRBBRKMXTLLAOB-QMMMGPOBSA-N	155.197	0.769	30	50	ACEA	in-vitro
C#CCC1(CO)CCOCC1	238696214	QIJGVKBFAYOTCF-UHFFFAOYSA-N	154.209	0.799	30	50	ACEA	
CC1(C)OCCO[C@H]1C=O	1857781083	ONDDOXAGFAIHBE-LURJTMIESA-N	144.170	0.379	30	50	ACEA	
Cc1cc(O)c(C#N)c(=O)[nH]1	36455747	WMPRWVSFHGPPNE-UHFFFAOYSA-N	150.137	0.261	30	50	ACEA	in-vitro
N#CCc1ccc[n+]([O-])c1	1684043	OGPFILFOKYMAKO-UHFFFAOYSA-N	134.138	0.386	30	50	ACEA	
Cn1cccc1C#N	2584072	JRQSGIQEBOZPHK-UHFFFAOYSA-N	106.128	0.897	30	50	ACEA	in-vitro
N#CCCCCN	34077744	JJUPHRIAFLAURY-UHFFFAOYSA-N	98.149	0.639	30	50	ACEA	in-vitro
CCOC(=O)CC1(C#N)COC1	85527025	SYNYAGSGTWDAFK-UHFFFAOYSA-N	169.180	0.480	30	50	ACEA	in-vitro
O=C[C@H]1C[C@H]2CC[C@H]1O2	142524682	UQBTXMZEYAAYHY-FSDSQADBSA-N	126.155	0.753	30	50	ACEA	
COC(=O)[C@]1(C(F)(F)F)CO1	143393450	CXHURGRQKSLHKC-BYPYZUCNSA-N	170.086	0.491	30	50	ACEA	
C=C(CC(=O)O)C(=O)O	895261	LVHBHZANLOWSRM-UHFFFAOYSA-N	130.099	0.102	30	50	ACEA	endogenous,in-man
C=CCOC(=O)CNCC	35174941	KUMUVWJMWPMQHE-UHFFFAOYSA-N	143.186	0.325	30	50	ACEA	
C#CC(=O)NCC[C@H]1CC[C@H](N)C1	306417848	ZBDFEGBIBLVCIF-BDAKNGLRSA-N	180.251	0.253	30	50	ACEA	
CC[C@@H](C#N)n1ncc(N)n1	685951136	MBCBAAJUNNODTP-YFKPBYRVSA-N	151.173	0.335	30	50	ACEA	
CC(C)(C)OC(=O)NC/C(N)=N/O	39091087	HPWSTQITVJEUMH-UHFFFAOYSA-N	189.215	0.258	30	50	ACEA	in-vitro
COC1=CC(=O)[C@@H]2[C@H]1[C@H]1CC[C@H]2O1	118083584	LFEQXUBUCXKDPH-XFFJFQIUSA-N	180.203	0.893	30	50	ACEA	
N#CCc1ccc(N)cn1	72231321	OUFOAQCUCHWHPM-UHFFFAOYSA-N	133.154	0.730	30	50	ACEA	in-vitro
C#C[C@H]1CCCN1C	140686427	HRYWNBGSIQAWKD-ZETCQYMHSA-N	109.172	0.714	30	50	ACEA	
N#C[C@@H]1C(=O)NC(=O)C2=C1CCCC2	238655375	JCTPDQCTIBLHDU-QMMMGPOBSA-N	190.202	0.653	30	50	ACEA	
N#Cc1ncc(C=O)s1	259800665	JTPDWJFQRPVLCT-UHFFFAOYSA-N	138.151	0.827	30	50	ACEA	
COC(=O)Cc1ccncc1C#N	77028145	NWUXXKOZANWHAK-UHFFFAOYSA-N	176.175	0.669	30	50	ACEA	
C#CC(C)=O	2039581	XRGPFNGLRSIPSA-UHFFFAOYSA-N	68.075	0.209	30	50	ACEA	in-vitro
OCC/N=C/c1ccc(O)cc1	2143522	YBIMGWHAVLSEEF-JXMROGBWSA-N	165.192	0.803	30	50	ACEA	
CC#CC(=O)NCc1cnccn1	1648005486	QOUHFPQWLVUKHM-UHFFFAOYSA-N	175.191	0.116	30	50	ACEA	
C=CC(=O)OCCC#N	1561512	AEPWOCLBLLCOGZ-UHFFFAOYSA-N	125.127	0.629	30	50	ACEA	in-vitro
N#Cc1cnc(S)nc1O	12395137	XIRKMYIHJOEYDQ-UHFFFAOYSA-N	153.166	0.343	30	50	ACEA	in-vitro
C#C[C@](C)(O)c1cc(C)on1	95917848	YUGDGZWIUSSLGX-QMMMGPOBSA-N	151.165	0.824	30	50	ACEA	in-vitro
N#Cc1cc(C(=O)O)ccc1O	15021584	KUCSFDLSLAVLBY-UHFFFAOYSA-N	163.132	0.962	30	50	ACEA	in-vitro
CN1CCC(C=O)CC1	19090841	LKIYWJKEOOFVCV-UHFFFAOYSA-N	127.187	0.527	30	50	ACEA	in-vitro
C[C@H]1C[C@]1(C#N)C(=O)O	160922436	UPXVFPBFTSFMOJ-UJURSFKZSA-N	125.127	0.621	30	50	ACEA	
COC(=O)CC1(CC#N)CNC1	2325840950	ZMUAIXCQFPNQPP-UHFFFAOYSA-N	168.196	0.053	30	50	ACEA	
C=C(C)C(=O)OC[C@H]1CO1	485817	VOZRXNHHFUQHIL-ZCFIWIBFSA-N	142.154	0.505	30	50	ACEA	in-vitro
C#CC(C)(C)CO	36437458	MUFXMRZBDPZSCV-UHFFFAOYSA-N	98.145	0.638	30	50	ACEA	in-vitro
C#Cc1cccc(C(=O)OC)n1	71791204	ZUYYFZHPZOLVKD-UHFFFAOYSA-N	161.160	0.850	30	50	ACEA	
C=CCP(=O)(O)O	25695689	RZKYDQNMAUSEDZ-UHFFFAOYSA-N	122.060	0.350	30	50	ACEA	in-vitro
N#Cc1cnc(C(=O)O)c(F)c1	147025052	XFSFTCXJXGULGN-UHFFFAOYSA-N	166.111	0.791	30	50	ACEA	
CCN(CC)C(=O)CC#N	3887263	RYSHIRFTLKZVIH-UHFFFAOYSA-N	140.186	0.768	30	50	ACEA	in-vitro
C#C[C@@H](CO)NCc1ccccc1	55027850	HHDHGCBLNXIBBY-NSHDSACASA-N	175.231	0.770	30	50	ACEA	
C#CCOC(C)=O	1845917	RIZZXCJMFIGMON-UHFFFAOYSA-N	98.101	0.183	30	50	ACEA	in-vitro
O=C1Nc2ccccc2C(=O)/C1=N/O	17014699	KGXLSJFRVKWADK-XFFZJAGNSA-N	190.158	0.652	30	50	ACEA	
C#Cc1nc(C=O)cs1	1875390051	OUUCJSHLEPAFMP-UHFFFAOYSA-N	137.163	0.937	30	50	ACEA	
CC#CC(=O)N1CCC=C[C@H]1COC	1875380942	FOAIGKZHEJDLDJ-JTQLQIEISA-N	193.246	0.813	30	50	ACEA	
C#C[C@H]1CCC[C@H]1O	6691133	JRZIIUSKYKGRDH-NKWVEPMBSA-N	110.156	0.781	30	50	ACEA	in-vitro
O=C1[C@@H]2[C@@H](C(=O)N1O)[C@H]1C=C[C@H]2C1	100008001	ZUSSTQCWRDLYJA-AXMZGBSTSA-N	179.175	0.183	30	50	ACEA	in-vitro
C#CCCC(=O)CCO	238637613	ZQZAQQAINFKNQT-UHFFFAOYSA-N	126.155	0.351	30	50	ACEA	
CC[C@@](C)(C#N)[N+](=O)[O-]	3075415	NSGHSLTXCFWAIT-YFKPBYRVSA-N	128.131	0.955	30	50	ACEA	
CCOC(=O)[C@@H](C)S	4802714	LXXNWCFBZHKFPT-SCSAIBSYSA-N	134.200	0.868	30	50	ACEA	endogenous,in-man
C=CCOn1ccccc1=O	45069184	BNRIUFRTRWYPBA-UHFFFAOYSA-N	151.165	0.463	30	50	ACEA	
C#C[C@H](C[C@@H]1CCOC1)NC(=O)C=C	1875367973	FEJYGZCBCUMWNT-VHSXEESVSA-N	193.246	0.717	30	50	ACEA	
CC(=O)C[n+]1ccccc1C	1578692	MTHNLNOIXPPRBI-UHFFFAOYSA-N	150.201	0.872	30	50	ACEA	
C1[C@@H]2O[C@@H]2[C@@H]2[C@@H]1[C@H]1C[C@H]2[C@@H]2O[C@@H]21	245189224	BQQUFAMSJAKLNB-SWSYBTLFSA-N	164.204	0.807	30	50	ACEA	
CCC#CC(C)=O	2390366	LTAPKZGQTMVYMX-UHFFFAOYSA-N	96.129	0.989	30	50	ACEA	in-vitro
C#CCC(=O)OC	2581457	JGEGAAGXXWDCOJ-UHFFFAOYSA-N	98.101	0.183	30	50	ACEA	in-vitro
COc1[nH]c(=O)ccc1C#N	45787000	FBTBUFBHIVYSKS-UHFFFAOYSA-N	150.137	0.255	30	50	ACEA	in-vitro
N#C[C@@]1(C(=O)O)CCCOC1	218513292	AOUHIXJGHGHVIF-ZETCQYMHSA-N	155.153	0.391	30	50	ACEA	in-vitro
CCOC(=O)[C@@H](C)C#N	1695169	MIHRVXYXORIINI-YFKPBYRVSA-N	127.143	0.709	30	50	ACEA	in-vitro
N=C(N)N/C(N)=N/c1ccccc1F	6567770	OMSPUXXPWCLNGK-UHFFFAOYSA-N	195.201	0.255	30	50	ACEA	in-vitro
CN(C)/C=N/C(C)(C)N	1772717842	SGHBCOZVSGDASM-VMPITWQZSA-N	129.207	0.271	30	50	ACEA	
CCC(=O)ON1C(=O)CCC1=O	2556399	AASBXERNXVFUEJ-UHFFFAOYSA-N	171.152	0.004	30	50	ACEA	in-vitro
Cc1ncc(C#N)n1C	33505992	MLYOZRGHMNWTQC-UHFFFAOYSA-N	121.143	0.600	30	50	ACEA	in-vitro
O=C1C=C2CNCC[C@H]2S1	95093365	PYQVFGJHIWJNFS-ZCFIWIBFSA-N	155.222	0.548	30	50	ACEA	in-vitro
C[C@@H](CO)Nc1ccc(C#N)nc1	134070870	DLTGOXCZDKUILM-ZETCQYMHSA-N	177.207	0.746	30	50	ACEA	
C[N@+]12CCCC[C@H]1CNC(=O)C2	247646507	KKRNKTUUHNVAIL-GZMMTYOYSA-O	169.248	0.115	30	50	ACEA	
C#CC1(N)CCOCC1	307521759	ZTHFEBIKWINEBW-UHFFFAOYSA-N	125.171	0.128	30	50	ACEA	
N#Cc1cccc(OCC(N)=O)c1	19438698	ZVDXTCTYTQJFQZ-UHFFFAOYSA-N	176.175	0.422	30	50	ACEA	in-vitro
N#CC1(CN)CCC1	82631293	UEBWHAAQVVWZAU-UHFFFAOYSA-N	110.160	0.639	30	50	ACEA	in-vitro
O=C(Cc1ccc(O)cc1)NO	143896840	SYVWTQQJPWXPPB-UHFFFAOYSA-N	167.164	0.440	30	50	ACEA	
N#Cc1cnc(N2CCOCC2)nc1	1391054	KSMVRJLJJVGWSI-UHFFFAOYSA-N	190.206	0.185	30	50	ACEA	in-vitro
O=C(NO)c1ccc(O)cc1	4809143	QEQCHLVBRHGAQL-UHFFFAOYSA-N	153.137	0.511	30	50	ACEA	
Cn1ccnc1C#N	40539519	VUHMRVLSRIYKKU-UHFFFAOYSA-N	107.116	0.292	30	50	ACEA	in-vitro
COC(=O)[C@@]1(C(F)(F)F)CO1	143393020	CXHURGRQKSLHKC-SCSAIBSYSA-N	170.086	0.491	30	50	ACEA	
N/C(=N/O)c1ccc(O)cc1F	8377511	YTVSBOYFDCNZMD-UHFFFAOYSA-N	170.143	0.626	30	50	ACEA	
N#C[C@H]1CC[C@H](C#N)NC1	95698534	ZDOJURZZPFYFFS-RNFRBKRXSA-N	135.170	0.402	30	50	ACEA	
C1CCN(C[C@@H]2CO2)C1	5066130	WRGDZAIBNCGSKR-SSDOTTSWSA-N	127.187	0.481	30	50	ACEA	
COc1ccc(C#N)c(OC)n1	25723801	FBFJMMFGOXVFIO-UHFFFAOYSA-N	164.164	0.970	30	50	ACEA	
CC[C@@H](O)CC/N=C1/NCCN1CC	1776004019	KNXRAELEJAZKOL-SECBINFHSA-N	199.298	0.429	30	50	ACEA	
C=C(C)CCO	1712065	CPJRRXSHAYUTGL-UHFFFAOYSA-N	86.134	0.945	30	50	ACEA	endogenous,in-man
C=CC/N=C(\N)SCCCO	96027048	KXRXRRPDBHUFPX-UHFFFAOYSA-N	174.269	0.603	30	50	ACEA	
CSCCC=O	1733699	CLUWOWRTHNNBBU-UHFFFAOYSA-N	104.174	0.938	30	50	ACEA	endogenous,in-man
O=C1C=CS(=O)(=O)C=C1	44082567	BINDZQUZHVVTLK-UHFFFAOYSA-N	144.151	0.011	30	50	ACEA	
CC1=CC(=O)[C@@H](C)O1	164379	ASOSVCXGWPDUGN-RXMQYKEDSA-N	112.128	0.878	30	50	ACEA	endogenous,in-man
C=C[C@@]1(C)CO1	1679929	FVCDMHWSPLRYAB-YFKPBYRVSA-N	84.118	0.961	30	50	ACEA	in-vitro
CCOC(=O)[C@H](C#N)C(C)=O	2584469	NWOKVFOTWMZMHL-ZCFIWIBFSA-N	155.153	0.278	30	50	ACEA	in-vitro
CO/C=C\C(C)=O	4758442	VLLHEPHWWIDUSS-ARJAWSKDSA-N	100.117	0.736	30	50	ACEA	
C=CCC[C@@H](N)C(=O)O	13352467	NPSWHDAHNWWMEG-RXMQYKEDSA-N	129.159	0.365	30	50	ACEA	in-vitro
O=CC#CCO[C@@H]1CCCCO1	137041749	QORMLGRJGANSMB-SECBINFHSA-N	168.192	0.732	30	50	ACEA	
C1C[C@@H]2O[C@@H]2C1	1639894	GJEZBVHHZQAEDB-SYDPRGILSA-N	84.118	0.938	30	50	ACEA	in-vitro
Cn1ccc(C#N)n1	2565746	UOQLZFAAFSUXFE-UHFFFAOYSA-N	107.116	0.292	30	50	ACEA	
CCOC(=O)CCC=O	5650548	QFMPHCGACBODIJ-UHFFFAOYSA-N	130.143	0.529	30	50	ACEA	in-vitro
Cc1nc(C#N)ccc1N	71864158	SLBIKHREAIGBFI-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	in-vitro
CCCCB1OCCNCCO1	169748212	MBGBWTARQCUNEI-UHFFFAOYSA-N	171.049	0.911	30	50	ACEA	in-vitro
Cc1csc(C(=NO)C(N)=O)n1	245284479	SDSDHKDHHRJEFK-UHFFFAOYSA-N	185.208	0.115	30	50	ACEA	
N/C(S)=N/N=C/c1ccccc1O	13638805	OHNSRYBTSVDDKA-BJMVGYQFSA-N	195.247	0.971	30	50	ACEA	
N#Cc1n[nH]c2cccnc12	24739595	NSOABZDBECYZLT-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	
Cn1ccn2ncc(C#N)c12	42383988	OKRHNDXHPCRASP-UHFFFAOYSA-N	146.153	0.544	30	50	ACEA	in-vitro
C=CC(=O)N[C@@H](C#N)[C@@H]1CCOC1	1875267059	CBOGZRJTPUIEMP-SFYZADRCSA-N	180.207	0.217	30	50	ACEA	
N#C[C@H]1CCC[C@H]1N	13347700	HERJCJRIDHRCKG-PHDIDXHHSA-N	110.160	0.637	30	50	ACEA	in-vitro
CNc1ccc(C#N)cn1	19487183	OFCRHTLXDCWARW-UHFFFAOYSA-N	133.154	0.995	30	50	ACEA	in-vitro
CC1=NOC(=O)[C@H]1CCC(=O)O	100568301	DEDBUEJPFDYZIE-YFKPBYRVSA-N	171.152	0.400	30	50	ACEA	in-vitro
C#C[C@H](N)[C@H]1CCCCO1	130260643	JCBSSBZAQMJQCB-JGVFFNPUSA-N	139.198	0.516	30	50	ACEA	
N#C[C@H]1CCCN1	31829380	ALSCEGDXFJIYES-RXMQYKEDSA-N	96.133	0.262	30	50	ACEA	in-vitro
O=CCCCC(=O)O	1529617	VBKPPDYGFUZOAJ-UHFFFAOYSA-N	116.116	0.440	30	50	ACEA	endogenous,in-man
Cc1ccc(/N=C(\N)NC(N)=O)cc1	38826518	FODKHECPYAUJID-UHFFFAOYSA-N	192.222	0.610	30	50	ACEA	
N#CC1(OCCO)CCOCC1	220954845	DBVIQERKJKBJPJ-UHFFFAOYSA-N	171.196	0.068	30	50	ACEA	in-vitro
C=CCNC(=O)N=c1cc[nH]cc1F	335764240	JZXAMKWHUFOJHE-UHFFFAOYSA-N	195.197	0.950	30	50	ACEA	
Cc1c(C#N)c(O)nc(=O)n1C1CC1	536949453	SJOPQKKTPUJSKS-UHFFFAOYSA-N	191.190	0.464	30	50	ACEA	
COC(CCC#N)OC	2163514	XJHNCGVHPLDMRK-UHFFFAOYSA-N	129.159	0.909	30	50	ACEA	in-vitro
C=CC[C@H](N)CC(=O)O	2575672	UEMNCMYSSFWTCS-YFKPBYRVSA-N	129.159	0.365	30	50	ACEA	in-vitro
N#Cc1cccc(S(N)(=O)=O)c1	116179	LTOFQPCBIZPXFH-UHFFFAOYSA-N	182.204	0.206	30	50	ACEA	in-vitro
C(=N/n1cnnc1)\c1ccco1	230345	ULWDENLECZLBSK-ONNFQVAWSA-N	162.152	0.753	30	50	ACEA	in-vitro
COC(=O)[C@H](N)C(C)(C)S	28630823	FIXGPNLTDAUQQF-BYPYZUCNSA-N	163.242	0.195	30	50	ACEA	
CC(C)(C#N)CO	34080223	WWXFHHXOVMQARV-UHFFFAOYSA-N	99.133	0.528	30	50	ACEA	in-vitro
CCOC(=O)/C(=N/O)c1ccncc1	71773984	JZSGVBAWLVBQLG-DHZHZOJOSA-N	194.190	0.823	30	50	ACEA	
O=C[C@@H]1C(=O)Nc2ccccc21	100034074	NEWVVIDKMOJCCS-ZETCQYMHSA-N	161.160	0.921	30	50	ACEA	biogenic
COC[C@H]1CO1	2040167	LKMJVFRMDSNFRT-BYPYZUCNSA-N	88.106	0.032	30	50	ACEA	in-vitro
C1[C@H]2C[C@]3(CO3)[C@H]1[C@H]1O[C@@H]21	245309768	GEIDOFPJIIHSCE-YMVPXFTJSA-N	138.166	0.563	30	50	ACEA	
N/C(=N\O)c1ccc(/C=N/O)cc1	72284216	VSSRMISGFCHEFY-BJMVGYQFSA-N	179.179	0.589	30	50	ACEA	
CS(=O)(=O)Nc1ccc(C#N)cc1	127144	BRDHOCVMWSXEHI-UHFFFAOYSA-N	196.231	0.930	30	50	ACEA	in-vitro
CC#C[C@H](O)CC	2390326	KARLLBDFLHNKBO-ZCFIWIBFSA-N	98.145	0.781	30	50	ACEA	
N#CCN1CCC(=O)CC1	19482657	YTWDXILKGPTDNE-UHFFFAOYSA-N	138.170	0.175	30	50	ACEA	in-vitro
C#Cc1nc(C(=O)O)cs1	1875280665	LBRKCBOPPUGZRL-UHFFFAOYSA-N	153.162	0.823	30	50	ACEA	
O=CCC1CC1	12953284	TUHIBIVYQLRGME-UHFFFAOYSA-N	84.118	0.985	30	50	ACEA	
CCO/C(C)=N/C#N	17355268	PLVWUINOWYHRAA-FNORWQNLSA-N	112.132	0.922	30	50	ACEA	in-vitro
Cc1cnc(N)c(C#N)n1	32170445	LURGZVKKNLPCSQ-UHFFFAOYSA-N	134.142	0.239	30	50	ACEA	in-vitro
COC(=O)/C=C\C(C)=O	100072308	GLVNZYODMKSEPS-ARJAWSKDSA-N	128.127	0.305	30	50	ACEA	
C#C[C@H](N)CC1CCOCC1	1772715727	AWDVSTRMTZPDQN-VIFPVBQESA-N	153.225	0.764	30	50	ACEA	
CCC#CC(=O)OC	1565356	PUMCQAGLTAGULO-UHFFFAOYSA-N	112.128	0.573	30	50	ACEA	
Cc1ccc(/C(N)=N/O)o1	36893250	JNFWYADQQCEMKS-UHFFFAOYSA-N	140.142	0.683	30	50	ACEA	
CN(C)/C=C\C=[N+](C)C	81952357	KLWCGYWAYQPVBC-UHFFFAOYSA-N	127.211	0.405	30	50	ACEA	in-vitro
C[C@H](COC[C@@H]1CO1)OC[C@H]1CO1	250976366	HDPLHDGYGLENEI-HLTSFMKQSA-N	188.223	0.206	30	50	ACEA	
CC(C)(C#N)C(=O)O	16698745	DZDVNAVPCCNJRK-UHFFFAOYSA-N	113.116	0.621	30	50	ACEA	in-vitro
N/C(COc1ccccc1)=N\O	4218352	BIIYCNCZOGOUJP-UHFFFAOYSA-N	166.180	0.812	30	50	ACEA	
CCC1(C=O)COC1	66309270	WBBLZANXGQZNNM-UHFFFAOYSA-N	114.144	0.612	30	50	ACEA	in-vitro
N#Cc1cn2ccnc2cn1	66322884	MVAGUPORAONUGQ-UHFFFAOYSA-N	144.137	0.601	30	50	ACEA	in-vitro
CCOC(=O)C[S+](C)C	5048572	CEIAVIMWULHOEZ-UHFFFAOYSA-N	149.235	0.427	30	50	ACEA	in-vitro
COCO/N=C\c1cc[n+]([O-])cc1	43761428	CWNNXXNZMDNVPY-TWGQIWQCSA-N	182.179	0.274	30	50	ACEA	
C#CC[N+](C)(CC#C)CC#C	5813029	LKAHLPBXLNUNQZ-UHFFFAOYSA-N	146.213	0.333	30	50	ACEA	
N#C/N=C(\N)c1ccccc1	15889046	JEWFJQWVHWGHOQ-UHFFFAOYSA-N	145.165	0.873	30	50	ACEA	in-vitro
N#Cc1cccc(ON)c1	196659533	CDCPLKWOOTYWFB-UHFFFAOYSA-N	134.138	0.811	30	50	ACEA	in-vitro
CC(CCC(=O)O)=NC(N)=O	254822550	JZHLEPIKZVVHKC-UHFFFAOYSA-N	158.157	0.391	30	50	ACEA	
CC#CC(=O)N(C)C[C@H]1C[C@@H](C)CO1	1875380056	DANAUIHDSRBZKR-NXEZZACHSA-N	195.262	0.893	30	50	ACEA	
C=CC[C@@H](C)O	2031653	ZHZCYWWNFQUZOR-RXMQYKEDSA-N	86.134	0.943	30	50	ACEA	in-vitro
C[C@]1(C#N)CCCNC1	72362064	COEWRZLZAGOSHG-SSDOTTSWSA-N	124.187	0.900	30	50	ACEA	in-vitro
CC[C@@H](CC#N)[C@@H](N)C(=O)O	259512672	CEYQMKLFOMLOEW-NTSWFWBYSA-N	156.185	0.338	30	50	ACEA	
C=C(C)C(=O)OCCO	1608929	WOBHKFSMXKNTIM-UHFFFAOYSA-N	130.143	0.098	30	50	ACEA	in-vitro
CN(C)C=C1C(=O)CCC1=O	4267316	JGURTAONFNVCSZ-UHFFFAOYSA-N	153.181	0.364	30	50	ACEA	in-vitro
C=CC1CNC1	169288216	AVFCJUOQCOXIGQ-UHFFFAOYSA-N	83.134	0.392	30	50	ACEA	in-vitro
N#CCn1nnc2ccccc21	283564	DIFOLZGBHRDEFT-UHFFFAOYSA-N	158.164	0.955	30	50	ACEA	in-vitro
CC(=O)N=C1C=CC(=O)C=C1	2005673	URNSECGXFRDEDC-UHFFFAOYSA-N	149.149	0.669	30	50	ACEA	world
CC1(C)C[C@@](C)(O)N[C@@H](S)N1	39945170	HMSWFBXXGOMYTB-CAHLUQPWSA-N	176.285	0.270	30	50	ACEA	
CCOC(=O)c1cnn(C[C@@H]2CO2)c1	958527961	IFKHINKYEGSLEW-MRVPVSSYSA-N	196.206	0.459	30	50	ACEA	
N/C(CCN1CCCCC1)=N\O	2580862	IFVRGSVHHSCKIS-UHFFFAOYSA-N	171.244	0.609	30	50	ACEA	in-vitro
N#Cc1ccnc(N2CCOCC2)c1	19441526	ZKBSABVDSSVALF-UHFFFAOYSA-N	189.218	0.790	30	50	ACEA	in-vitro
CC1(C)O[C@@H]2C=CC(=O)[C@@H]2O1	34128820	UWXUDHGKUWPPGB-RQJHMYQMSA-N	154.165	0.645	30	50	ACEA	in-vitro
N#C[C@@H]1CC[C@H]1C(=O)O	87924742	IGBHPXFFSBIMKR-CRCLSJGQSA-N	125.127	0.621	30	50	ACEA	in-vitro
C=CCn1c(SC)nc(O)cc1=O	246216	OXRIPBFBBUGMJI-UHFFFAOYSA-N	198.247	0.857	30	50	ACEA	
O/N=C/c1ccncc1	100004890	OFYLBLSSPQTTHT-VMPITWQZSA-N	122.127	0.890	30	50	ACEA	in-vitro
C=CC[C@H](C)[C@@H](C)S(N)(=O)=O	584638948	OCSITWXGPHLSLB-NKWVEPMBSA-N	177.269	0.876	30	50	ACEA	
COc1cc(/C(N)=N/O)ccc1O	16943813	BLLLMJAEESLLSE-UHFFFAOYSA-N	182.179	0.495	30	50	ACEA	
C#C[C@@H](CO)N1CCCCC1	59383628	GMHHNDZEVAAQTF-VIFPVBQESA-N	153.225	0.466	30	50	ACEA	
C[C@H](C#N)NC(=O)COC(F)F	379328852	RLJDKSSFDZLQKA-SCSAIBSYSA-N	178.138	0.254	30	50	ACEA	
C#Cc1ccc(C(=O)OC)nc1	72265971	PGYCVRHIHIYNBF-UHFFFAOYSA-N	161.160	0.850	30	50	ACEA	in-vitro
O=C1NCCCN1/N=C/c1ncc[nH]1	2325727105	RSMOMVHDYOINPJ-WUXMJOGZSA-N	193.210	0.159	30	50	ACEA	
O=Cc1ccc(C#CCO)cc1	2525639	OVQZFRWRLDQPPW-UHFFFAOYSA-N	160.172	0.843	30	50	ACEA	in-vitro
C[C@H]1CC(=NO)[C@@H](C)CN1	252694415	KGBNPUJGRLUWIP-WDSKDSINSA-N	142.202	0.835	30	50	ACEA	
NC(=O)C(=NO)c1ccccc1	254739850	FCVQWDOQFWTHET-UHFFFAOYSA-N	164.164	0.350	30	50	ACEA	
N/N=C/c1ccccc1	1664869	CRKDNNLDFYKBEE-RMKNXTFCSA-N	120.155	0.979	30	50	ACEA	in-vitro
C=C(C)C(=O)OCCN1CCNC1=O	2557058	PFPUZMSQZJFLBK-UHFFFAOYSA-N	198.222	0.131	30	50	ACEA	
N#Cc1cc(C=O)c[nH]1	39224025	ALCKOBMBDNOFLG-UHFFFAOYSA-N	120.111	0.699	30	50	ACEA	in-vitro
O=C1CN[C@@H](S)S1	71765654	HIWNUSLCCKYJSX-VKHMYHEASA-N	135.213	0.063	30	50	ACEA	
CN1CCN(CC(C)(C)/C=N/O)CC1	100147588	YRXNIQZGKXJUFH-DHZHZOJOSA-N	199.298	0.720	30	50	ACEA	
Cc1nc(C#N)c(N)o1	335545	OVIXKBXQNCJGDG-UHFFFAOYSA-N	123.115	0.437	30	50	ACEA	in-vitro
C=CC[C@]1(C(=O)O)CCCN1	2527729	WRBBRKMXTLLAOB-MRVPVSSYSA-N	155.197	0.769	30	50	ACEA	
CS(=O)(=O)OC1CCOCC1	40448202	GSEZHCLWHDZJAB-UHFFFAOYSA-N	180.225	0.142	30	50	ACEA	
CC[C@H](C#N)n1cnc(N)c1	685951305	ZABXYJYGFUBOTH-ZCFIWIBFSA-N	150.185	0.940	30	50	ACEA	
Cc1ccc(S(N)(=O)=O)cc1C#N	482283	IUUQLQTXQLKIGA-UHFFFAOYSA-N	196.231	0.514	30	50	ACEA	
C=C(C)C(=O)O	1683524	CERQOIWHTDAKMF-UHFFFAOYSA-N	86.090	0.647	30	50	ACEA	biogenic,in-vitro
N#Cc1ccc(C=O)nc1	39050850	DMDMMMFMXWZSLM-UHFFFAOYSA-N	132.122	0.766	30	50	ACEA	in-vitro
CC1(C#N)CCNCC1	72231480	VIXYONLJAGTTOD-UHFFFAOYSA-N	124.187	0.900	30	50	ACEA	in-vitro
N#Cc1cc[nH]c1C=O	75519913	XVMOMFYYUXUNFR-UHFFFAOYSA-N	120.111	0.699	30	50	ACEA	
Cc1c(N)cncc1C#N	148530377	DSYUOYLOZIDVKK-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	
COC(=O)c1cc(N)ccc1C#N	150262128	GBJNJFHFMGGUBN-UHFFFAOYSA-N	176.175	0.927	30	50	ACEA	
C#CCNC1CSC1	306344706	CQAFXSNTOKQRBL-UHFFFAOYSA-N	127.212	0.325	30	50	ACEA	in-vitro
COC[C@@]1(C)O[C@@H]1C#N	307050820	IDSPLYXNMRACTE-PHDIDXHHSA-N	127.143	0.314	30	50	ACEA	
N#CC12CC(N)(C1)C2	307626802	IDGRIZONVXYBNY-UHFFFAOYSA-N	108.144	0.391	30	50	ACEA	
CC#CCC[C@H](O)[C@@H]1CO1	43199152	KIUUIRXXFFRSIY-YUMQZZPRSA-N	140.182	0.550	30	50	ACEA	
N#C/N=C(\N)c1cccc(C#N)c1	43769339	ORBKWDZWTRXRDU-UHFFFAOYSA-N	170.175	0.745	30	50	ACEA	
CC#CC(=O)N(C)C[C@H]1C[C@H](C)CO1	1875380058	DANAUIHDSRBZKR-VHSXEESVSA-N	195.262	0.893	30	50	ACEA	
Cc1nnsc1C#N	2510173	SSRVAYBDOKEBHG-UHFFFAOYSA-N	125.156	0.718	30	50	ACEA	
C=CCOC[C@H]1CN2CCO[C@]2(C)O1	36378803	XDDFHYGCEREWAN-NXEZZACHSA-N	199.250	0.594	30	50	ACEA	
N#Cc1cn(CC(F)(F)F)nc1N	306163802	GSQPJSNVVLQYME-UHFFFAOYSA-N	190.128	0.899	30	50	ACEA	
C=CC[N+](C)(C)C	1682433	KGVWWFCEYXERAE-UHFFFAOYSA-N	100.185	0.879	30	50	ACEA	in-vivo
CC(=O)/C=C(/C)NCCO	12955152	CNRDGDCLFLAOFB-WAYWQWQTSA-N	143.186	0.061	30	50	ACEA	
CCOC(=O)C1CCN(CC#N)CC1	26516625	FQXSZQCXVCEMJN-UHFFFAOYSA-N	196.250	0.785	30	50	ACEA	in-vitro
C#Cc1cnccn1	34616027	GLEJGPDNIJWWQH-UHFFFAOYSA-N	104.112	0.458	30	50	ACEA	in-vitro
C=C(C)C[C@H](N)C(=O)O	2046241	PABWDKROPVYJBH-YFKPBYRVSA-N	129.159	0.365	30	50	ACEA	in-vitro
C=C(C(=O)OC)[C@H](C)O	4975483	VLCAYQIMSMPEBW-YFKPBYRVSA-N	130.143	0.096	30	50	ACEA	
CCOc1ccc(N=C(N)N)cc1	6439625	GQGXTXAPHRNTIO-UHFFFAOYSA-N	179.223	0.990	30	50	ACEA	
O=CC1CCC1	2511472	INVYSLWXPIEDIQ-UHFFFAOYSA-N	84.118	0.985	30	50	ACEA	in-vitro
CCCC(=O)NO	4809144	CCBCHURBDSNSTJ-UHFFFAOYSA-N	103.121	0.292	30	50	ACEA	
C#CC[C@@H]1CCNC1=O	133852035	JVAGGKWPUOXLPB-ZCFIWIBFSA-N	123.155	0.146	30	50	ACEA	
N=C(N)N/C(N)=N\C1CCCCC1	1571021	USGCMNLQYSXCDU-UHFFFAOYSA-N	183.259	0.117	30	50	ACEA	in-vitro
O/N=C\c1ccccn1	100010094	MTFJSAGADRTKCI-YVMONPNESA-N	122.127	0.890	30	50	ACEA	
C#CCOCCOCCOC	112932692	LQAWCLHWBNQCHM-UHFFFAOYSA-N	158.197	0.299	30	50	ACEA	
O=C1C=C[C@@H]2C(=O)C=C[C@H]12	158288	OHMSVTZRGLRQNM-WDSKDSINSA-N	134.134	0.497	30	50	ACEA	
C(C[C@@H]1CO1)[C@H]1CO1	1679337	HTJFSXYVAKSPNF-OLQVQODUSA-N	114.144	0.564	30	50	ACEA	
CCOC(=O)[C@H]1CCC(=O)[C@H]1C#N	98213368	YLVQXWNYGDZDQP-BQBZGAKWSA-N	181.191	0.668	30	50	ACEA	in-vitro
CC1(C)COB(c2cccnc2)OC1	169743815	QMEKTOQBDDVVBE-UHFFFAOYSA-N	191.039	0.850	30	50	ACEA	in-vitro
N#CC(C#N)C1CCNCC1	261036872	BWXJVFGZIFSGAJ-UHFFFAOYSA-N	149.197	0.649	30	50	ACEA	
N#Cc1ncccc1N	1433329	KMHCTFSFWQRZTR-UHFFFAOYSA-N	119.127	0.535	30	50	ACEA	in-vitro
C[N+]1(C)CCC[C@H]1C(=O)O	2528042	CMUNUTVVOOHQPW-LURJTMIESA-O	144.194	0.310	30	50	ACEA	endogenous,in-man
NN/C=N\C(=O)OCc1ccccc1	205314793	ANFQZZCHCHQRLY-UHFFFAOYSA-N	193.206	0.815	30	50	ACEA	
N#Cc1cccc(C[C@@H](N)C(=O)O)c1	2382504	ZHUOMTMPTNZOJE-SECBINFHSA-N	190.202	0.513	30	50	ACEA	in-vitro
C=C(CC(=O)O)CC(=O)O	34070903	PTVUEWRDASTEGR-UHFFFAOYSA-N	144.126	0.492	30	50	ACEA	
N/C(CC1CC1)=N/O	34369629	DXMRZDCNKSWOHT-UHFFFAOYSA-N	114.148	0.533	30	50	ACEA	in-vitro
CN(C)/C=N/c1ncnn1C	216866585	ZNLNYXOBNCHMHS-VMPITWQZSA-N	153.189	0.037	30	50	ACEA	
C=CC[C@]1(N)CCOC1	307374874	ULRMGGPFMZJRNM-ZETCQYMHSA-N	127.187	0.680	30	50	ACEA	
C[C@@H]1O[C@@H]1C	2012998	PQXKWPLDPFFDJP-ZXZARUISSA-N	72.107	0.794	30	50	ACEA	
CN(C)CC#Cc1cn[nH]c1	91692210	HCCHEDONCUCUHB-UHFFFAOYSA-N	149.197	0.323	30	50	ACEA	in-vitro
O=C1/C(=N\O)CCC/C1=N/O	102312409	MLAWCOBYMMKWMA-IUNAMMOKSA-N	156.141	0.400	30	50	ACEA	
C=CB1OB(C=C)OB(C=C)O1	169746840	WBRSYBLNSTYNPP-UHFFFAOYSA-N	161.571	0.690	30	50	ACEA	
N#Cc1c[nH]c(C(=O)NCC(F)F)c1	334771915	BUOZHLRZKPOFKG-UHFFFAOYSA-N	199.160	0.881	30	50	ACEA	
C#CCn1cccc(C=O)c1=O	1857777968	ISZMTZQOKCCAFY-UHFFFAOYSA-N	161.160	0.294	30	50	ACEA	
N#C[C@@H]1NC[C@H]2C[C@H]21	39408671	JFUYLMCSIHJLOX-PBXRRBTRSA-N	108.144	0.118	30	50	ACEA	in-vitro
C=C[C@@H](O)[C@H](O)C=C	389839	KUQWZSZYIQGTHT-PHDIDXHHSA-N	114.144	0.080	30	50	ACEA	in-vitro
C#CC(C)(C)OC(C)=O	393145	HBSFTVGBQDJTAW-UHFFFAOYSA-N	126.155	0.961	30	50	ACEA	
COC(=O)CCCCC=O	2597026	FDNFXHCDOASWAY-UHFFFAOYSA-N	144.170	0.919	30	50	ACEA	in-vitro
CN(C)/C=N/N=C/N(C)C	5342010	AYTAYKXVFZPRAF-KQQUZDAGSA-N	142.206	0.081	30	50	ACEA	in-vitro
N/C(CCCC/C(N)=N/O)=N\O	16082762	KKQNCWWVKWCZID-UHFFFAOYSA-N	174.204	0.040	30	50	ACEA	
COc1ccc(C#CCO)nc1OC	35270376	OYBROCBIXNDTLK-UHFFFAOYSA-N	193.202	0.443	30	50	ACEA	in-vitro
C=CCN1CCC(C(N)=O)CC1	72318906	ILHHQEZUHFVLJM-UHFFFAOYSA-N	168.240	0.370	30	50	ACEA	
Cc1ccc(/C(N)=N\O)cn1	107325104	UDXMAQYWYAORDW-UHFFFAOYSA-N	151.169	0.485	30	50	ACEA	
C#Cc1cnc2c(c1)NC(=O)CO2	209837883	XCYIASWVODNQCX-UHFFFAOYSA-N	174.159	0.394	30	50	ACEA	
C#CC(=O)OC(C)(C)C	391907	XGTPDIIFEPTULX-UHFFFAOYSA-N	126.155	0.961	30	50	ACEA	in-vitro
CCOC(=O)C[C@@](C)(C#N)OC(C)=O	4532326	AQYLNEBQWYGDIP-VIFPVBQESA-N	199.206	0.785	30	50	ACEA	
CC(C)NCC#N	19404245	KCMLHEAFFIUPAW-UHFFFAOYSA-N	98.149	0.508	30	50	ACEA	
N#CCCCN1CCOCC1	19478286	DNHBZJPTXSALLZ-UHFFFAOYSA-N	154.213	0.622	30	50	ACEA	in-vitro
N#Cc1nc(C2CC2)n[nH]1	253393767	UBZTXIGRPWZEFQ-UHFFFAOYSA-N	134.142	0.554	30	50	ACEA	
Cn1cc([C@@H]2OCC[C@H]2C=O)cn1	306738376	RUTFIYQYMWCDQV-IONNQARKSA-N	180.207	0.697	30	50	ACEA	
C[N+]1(C)CSC[C@@H]1C(=O)O	2165331	FNZJLZICVCXZDY-RXMQYKEDSA-O	162.234	0.220	30	50	ACEA	
Cc1nc(CC#N)no1	9596237	WHRPQCILPFDUQL-UHFFFAOYSA-N	123.115	0.444	30	50	ACEA	in-vitro
Cc1n[nH]c(N)c1C#N	4353708	CRRHJAMDQMQGKG-UHFFFAOYSA-N	122.131	0.172	30	50	ACEA	in-vitro
C=C(C)C(=O)/C(=C\C(=O)O)OC	5260871	VOUGEZYPVGAPBB-GQCTYLIASA-N	170.164	0.747	30	50	ACEA	in-vitro
N#Cc1cnc(N)s1	8698529	YJTBHWXNEMGNDC-UHFFFAOYSA-N	125.156	0.597	30	50	ACEA	in-vitro
N#Cc1ccnc(N2CCNCC2)c1	12505593	OHABWGYGWOWJML-UHFFFAOYSA-N	188.234	0.363	30	50	ACEA	in-vitro
Cc1cc(C#N)cc(CO)n1	39051940	PBTBKEWEKAICOK-UHFFFAOYSA-N	148.165	0.754	30	50	ACEA	
N#Cc1ccc2c(n1)CNC2	260589914	VUPAHVFNNBSYDJ-UHFFFAOYSA-N	145.165	0.556	30	50	ACEA	
COC(=O)C#CBr	1635685	PITMUHRRCBFULF-UHFFFAOYSA-N	162.970	0.515	30	50	ACEA	in-vitro
C=CC#CC(C)(C)O	2031416	OYWGYGPXPDGOGH-UHFFFAOYSA-N	110.156	0.947	30	50	ACEA	
CCOCC#N	5858665	WPYUCWSMVJJWFI-UHFFFAOYSA-N	85.106	0.546	30	50	ACEA	
Cc1cc(C#N)no1	12370156	JTPIMYCMWLOEDD-UHFFFAOYSA-N	108.100	0.855	30	50	ACEA	in-vitro
C#CC[C@H]1CCNC1=O	133852259	JVAGGKWPUOXLPB-LURJTMIESA-N	123.155	0.146	30	50	ACEA	
N#Cc1ccncc1C#N	157109	ALJUMASAQKRVRM-UHFFFAOYSA-N	129.122	0.825	30	50	ACEA	in-vitro
CC1=[N+]([O-])[C@@H]2CCCC[C@H]2N(O)C1=O	100385187	HCIQWAQDKKPTED-HTQZYQBOSA-N	198.222	0.500	30	50	ACEA	
C=CC[C@@]1(C(=O)OC)CCNC1=O	521400432	MKNSPFFYEHVWAQ-SECBINFHSA-N	183.207	0.242	30	50	ACEA	
CC#CC(=O)N(C)C[C@@H]1C[C@H](C)CO1	1875380057	DANAUIHDSRBZKR-UWVGGRQHSA-N	195.262	0.893	30	50	ACEA	
CC#CC(=O)N(C)C[C@@H]1C[C@@H](C)CO1	1875380059	DANAUIHDSRBZKR-ZJUUUORDSA-N	195.262	0.893	30	50	ACEA	
Cc1nc2c(C#N)cnn2c(O)c1C	71473926	UUKYSNJEQNCPRE-UHFFFAOYSA-N	188.190	0.923	30	50	ACEA	
C#Cc1cc(C=O)ccn1	209837258	WEMHECAHUNDECE-UHFFFAOYSA-N	131.134	0.875	30	50	ACEA	
C#C[C@@H]1CCCCN1	72230693	FOWKJWIPJPYKKW-SSDOTTSWSA-N	109.172	0.762	30	50	ACEA	in-vitro
N#Cc1cc(N)cc(O)c1	95494758	FCYINOGGOHJKBT-UHFFFAOYSA-N	134.138	0.846	30	50	ACEA	
N#C[C@@H]1C[C@@H]1C=O	145371315	LDFWACKVZPQYOM-CRCLSJGQSA-N	95.101	0.345	30	50	ACEA	
CCC#CCN1CC(=O)N(C)[C@@H](C)C1	670437327	VHAXFEQGBXRKND-JTQLQIEISA-N	194.278	0.562	30	50	ACEA	
C[C@@]1(C=O)CC=CCO1	1875390054	PHQQMIKIFLPVPX-ZETCQYMHSA-N	126.155	0.921	30	50	ACEA	
N#Cc1ccnc(C=O)c1	34361386	MKTLVFRYWOEUPJ-UHFFFAOYSA-N	132.122	0.766	30	50	ACEA	
CC(C)(O)C#CC(C)(C)O	109506	IHJUECRFYCQBMW-UHFFFAOYSA-N	142.198	0.532	30	50	ACEA	in-vitro
CCN(CC)C[C@@H]1CO1	2044102	SBIDUCNDVPSWQT-SSDOTTSWSA-N	129.203	0.727	30	50	ACEA	
N#CCCNCCC#N	1688363	SBAJRGRUGUQKAF-UHFFFAOYSA-N	123.159	0.403	30	50	ACEA	
N#CCN1CCSCC1	19851760	GRFZMNDHVADAFL-UHFFFAOYSA-N	142.227	0.559	30	50	ACEA	in-vitro
CN1CCC(CC=O)CC1	20357667	RLBGFQHGJXQUKY-UHFFFAOYSA-N	141.214	0.917	30	50	ACEA	in-vitro
CN(C)CC#Cc1cncc(C#N)c1	20443454	ZJNCNVAFCDJGGQ-UHFFFAOYSA-N	185.230	0.866	30	50	ACEA	
CCOC(=O)C#CBr	38234463	DCZXXLMBYWALCP-UHFFFAOYSA-N	176.997	0.905	30	50	ACEA	
O=C1C=C(O)CC1	100094031	GGWUYXFIBJPQCE-UHFFFAOYSA-N	98.101	0.791	30	50	ACEA	in-vitro
CCOC(=O)NC(=O)CC#N	1689745	HSOGVWWWGVFXGF-UHFFFAOYSA-N	156.141	0.173	30	50	ACEA	in-vitro
C=CCSC(=N)N	5193890	ZXOANPMNJZGRAM-UHFFFAOYSA-N	116.189	0.799	30	50	ACEA	
CCOC(=O)[C@@H]1C[C@H]1C#N	1728350	ABSAAQSCUQHJOC-NTSWFWBYSA-N	139.154	0.709	30	50	ACEA	in-vitro
N#C[C@@H]1CCCO1	4352624	RZZIKHSWRWWPAN-YFKPBYRVSA-N	97.117	0.689	30	50	ACEA	in-vitro
CC(C)OCCCNC(=O)CC#N	7991072	JNBXIQGNRWMCOZ-UHFFFAOYSA-N	184.239	0.831	30	50	ACEA	in-vitro
C=CCOC(=O)NCCCCN	25695854	DELNXWAHGWREER-UHFFFAOYSA-N	172.228	0.638	30	50	ACEA	
CCO[C@@H](C)OC[C@H]1CO1	39393980	LKOYNWCKHRXSKP-RQJHMYQMSA-N	146.186	0.784	30	50	ACEA	in-vitro
CC(C)(C)OC(=O)C#N	117151830	QCVNMVPFJFEZRZ-UHFFFAOYSA-N	127.143	0.852	30	50	ACEA	
C[C@H]1C[C@@]1(C#N)C(=O)O	160922196	UPXVFPBFTSFMOJ-NJGYIYPDSA-N	125.127	0.621	30	50	ACEA	
CN(CC#N)c1cnn(C)c1	306363507	YFOZDTNJBVDPOI-UHFFFAOYSA-N	150.185	0.380	30	50	ACEA	
O=C[C@H]1CCCOC1	20417622	KYHPVAHPKYNKOR-ZCFIWIBFSA-N	114.144	0.612	30	50	ACEA	in-vitro
CNc1nnccc1C#N	82707785	NPXVIGZKPHFKID-UHFFFAOYSA-N	134.142	0.390	30	50	ACEA	in-vitro
CS(=O)(=O)c1ccc(C#N)cc1N	35674235	BXNFCNDOPWCHTK-UHFFFAOYSA-N	196.231	0.544	30	50	ACEA	in-vitro
C=CCOCCNCCOCC=C	96180988	UCADRVJHSQKOAU-UHFFFAOYSA-N	185.267	0.981	30	50	ACEA	
N#Cc1cccc(O)c1N	26422640	JJWWVLVYSOCRPL-UHFFFAOYSA-N	134.138	0.846	30	50	ACEA	in-vitro
C#C[C@]1(O)CCN2CCC[C@@H]21	123331179	BHGOBOFCYHFGJA-BDAKNGLRSA-N	151.209	0.219	30	50	ACEA	
O=S1OCCCO1	4896081	LOURZMYQPMDBSR-UHFFFAOYSA-N	122.145	0.002	30	50	ACEA	in-vitro
C#Cc1ccc(N)cn1	209820944	FXZKQERWTFBNJI-UHFFFAOYSA-N	118.139	0.645	30	50	ACEA	
CCOCCC#N	1688360	DCWQZPJHHVLHSV-UHFFFAOYSA-N	99.133	0.937	30	50	ACEA	in-vitro
N#C[C@H]1CCCC1=O	2530741	IPMQSLPLJDKUPI-RXMQYKEDSA-N	109.128	0.879	30	50	ACEA	in-vitro
C#CC[C@@]1(C(=O)O)CCCN1	4241284	NWXAQWQMJXDMFN-QMMMGPOBSA-N	153.181	0.217	30	50	ACEA	in-vitro
CC(C)(C#N)NC(=O)c1cncnc1	230879676	QQLGKUVPXHCWKI-UHFFFAOYSA-N	190.206	0.509	30	50	ACEA	
N#Cc1cccc[n+]1[O-]	161750	XXDJXMMIVUCDGP-UHFFFAOYSA-N	120.111	0.192	30	50	ACEA	
C#Cc1cc(C(=O)OC)ccn1	98179910	DHTZKPJQSJWDRT-UHFFFAOYSA-N	161.160	0.850	30	50	ACEA	
O=C1C=CC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4O[C@H]43)[C@@H]12	229858069	RILVRZHFTNIDIC-AWKQIOMQSA-N	190.198	0.344	30	50	ACEA	
CNc1nc(C#N)co1	260954193	HIVHFZCERPBCLV-UHFFFAOYSA-N	123.115	0.588	30	50	ACEA	
N#C[C@H](N)C1CC(F)(F)C1	44830678	KGGPTXQEQKSAID-YFKPBYRVSA-N	146.140	0.883	30	50	ACEA	in-vitro
C#Cc1cc(C(=O)OC)c(=O)n(C)c1	1875391534	USHMOHGAQQVXLA-UHFFFAOYSA-N	191.186	0.153	30	50	ACEA	
N#Cc1ccc(NN)cc1	396173	DZUUSHCOMPROCJ-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	in-vitro
CC(C)(C#N)NNC(C)(C)C#N	19167408	HOSVESHQDSFAST-UHFFFAOYSA-N	166.228	0.685	30	50	ACEA	
C#C[C@@](C)(O)C=C	2045497	VBATUBQIYXCZPA-ZCFIWIBFSA-N	96.129	0.557	30	50	ACEA	
CC(C)(O)C#CCN1CCOCC1	19770668	IJKUNVAHFUUMMT-UHFFFAOYSA-N	183.251	0.093	30	50	ACEA	
C#CCOCCOCCOCC#C	34599433	ZQNBDEOGKNZIQM-UHFFFAOYSA-N	182.219	0.303	30	50	ACEA	in-vitro
CC(C)(C=O)S(C)(=O)=O	34616707	VQTVVYORTKZNLH-UHFFFAOYSA-N	150.199	0.009	30	50	ACEA	in-vitro
N=C(NO)c1cccc(C=NO)c1	382590112	WFCYLXPFAAMTTH-UHFFFAOYSA-N	179.179	0.799	30	50	ACEA	
C=CCNC(=O)C(F)(F)F	3100061	UFPBWCBCUAYIIW-UHFFFAOYSA-N	153.103	0.851	30	50	ACEA	in-vitro
C1[C@H]2[C@@H]3[C@H](C[C@H]4O[C@H]34)[C@@H]1[C@@H]1O[C@H]21	169341744	BQQUFAMSJAKLNB-HMDDOHAPSA-N	164.204	0.807	30	50	ACEA	
NCC#Cc1cncc(C(=O)O)c1	585144739	ATQCDVLLDSIVJX-UHFFFAOYSA-N	176.175	0.090	30	50	ACEA	
C=C[C@@H](O)CC	2034403	VHVMXWZXFBOANQ-RXMQYKEDSA-N	86.134	0.943	30	50	ACEA	endogenous,in-man
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1O	16037067	ZUSSTQCWRDLYJA-RNGGSSJXSA-N	179.175	0.183	30	50	ACEA	
COC(=O)c1ncc(C#N)cc1F	147026019	JBYQNPOGKCZBLJ-UHFFFAOYSA-N	180.138	0.879	30	50	ACEA	
C[C@@H]1C[C@@]1(C#N)C(=O)O	160922064	UPXVFPBFTSFMOJ-XINAWCOVSA-N	125.127	0.621	30	50	ACEA	
C=C1CC(=O)O1	1609482	WASQWSOJHCZDFK-UHFFFAOYSA-N	84.074	0.447	30	50	ACEA	
CN(C)CC#CCN(C)C	1687196	FFDFQBBNDKGBGI-UHFFFAOYSA-N	140.230	0.113	30	50	ACEA	
CS(=O)(=O)C1(C#N)CC1	52788868	WRLGBOYPWRGXFW-UHFFFAOYSA-N	145.183	0.087	30	50	ACEA	in-vitro
N#CCC(=O)N1CCCC1	159743	VEUDVNNBYYRZBV-UHFFFAOYSA-N	138.170	0.522	30	50	ACEA	in-vitro
C=C[C@@H](C)C(=O)O	2584373	GQWNPIKWYPQUPI-SCSAIBSYSA-N	100.117	0.893	30	50	ACEA	
N#C[C@H]1CCCO1	4352625	RZZIKHSWRWWPAN-RXMQYKEDSA-N	97.117	0.689	30	50	ACEA	in-vitro
N/C(=N/O)c1cccs1	13140013	NKMNPRXPUZINOM-UHFFFAOYSA-N	142.183	0.843	30	50	ACEA	in-vitro
C#CC12CC(C(=O)OC)(C1)C2	328579693	WUJSGGLKTHKEOJ-UHFFFAOYSA-N	150.177	0.963	30	50	ACEA	
COC(=O)CSCC#N	2577820	KCKPYKDFOFPQTB-UHFFFAOYSA-N	145.183	0.416	30	50	ACEA	
C[C@H]1CN(C)CC/C1=N\O	15858153	MIAZXTJATUTJQW-KRHCVIHDSA-N	142.202	0.788	30	50	ACEA	
O=C[C@H]1C(=O)Oc2ccccc2C1=O	238666675	QHPWHYCCZXFIME-SSDOTTSWSA-N	190.154	0.603	30	50	ACEA	
NCC#C[C@@H]1CCCCO1	258172821	LPCMPTYOUYGWQC-QMMMGPOBSA-N	139.198	0.518	30	50	ACEA	
COC(OC)C(=O)/C=C/N(C)C	2159665	DFZIBCAWOSFLFR-AATRIKPKSA-N	173.212	0.250	30	50	ACEA	
Cc1ncc(CO)c(/C=N\O)c1O	13519926	QXKIIRAOFHLZMD-KMKOMSMNSA-N	182.179	0.396	30	50	ACEA	
COCCOCCOCCS	34622139	DMFFSDWRRLCKKN-UHFFFAOYSA-N	180.269	0.596	30	50	ACEA	in-vitro
COC(=O)NCCC#N	44495135	MFXKYFBXLICCCE-UHFFFAOYSA-N	128.131	0.256	30	50	ACEA	
CC1=NC(Cl)=NC(=O)[C@H]1[N+](=O)[O-]	206434532	HHKQTNCVLSNZQJ-VKHMYHEASA-N	189.558	0.228	30	50	ACEA	
C1[C@H]2[C@@H]3C[C@H]4O[C@H]4[C@H]3[C@H]1[C@@H]1O[C@H]21	252693187	BQQUFAMSJAKLNB-GEBRJNTDSA-N	164.204	0.807	30	50	ACEA	
N/N=C1\CC(=O)c2ccccc21	5738841	QDEDEJDOELHRAJ-DHZHZOJOSA-N	160.176	0.936	30	50	ACEA	
O=CC1CCS(=O)(=O)CC1	74341424	MKNUBLDIUFQXPI-UHFFFAOYSA-N	162.210	0.010	30	50	ACEA	in-vitro
O=CC(F)(F)F	4416381	JVTSHOJDBRTPHD-UHFFFAOYSA-N	98.023	0.748	30	50	ACEA	in-vitro
C=CCN(CC=O)C(=O)OCC	38220490	IQQODTFRDRREIO-UHFFFAOYSA-N	171.196	0.830	30	50	ACEA	in-vitro
C#CCNS(=O)(=O)c1ccccc1	38342253	UBKNDYQTOPYHPO-UHFFFAOYSA-N	195.243	0.598	30	50	ACEA	in-vitro
N#C[C@]1(C2CC2)CCNC1=O	231389661	BRLOYDKKQPQELI-QMMMGPOBSA-N	150.181	0.426	30	50	ACEA	
CC(C)(O)C1(C#N)CCNCC1	260834219	XOUREDPGRDDLQJ-UHFFFAOYSA-N	168.240	0.651	30	50	ACEA	
CCOC(=O)c1cnc(C#N)nc1	306146041	HUBRAGRIDXEVHW-UHFFFAOYSA-N	177.163	0.525	30	50	ACEA	in-vitro
C#CCCC1(CCN)N=N1	306334144	FMCIBERQJQEYIZ-UHFFFAOYSA-N	137.186	0.911	30	50	ACEA	in-vitro
C=CC[C@@H](C)n1ncc(N)n1	685952336	GNTVLSMJNCAOLB-ZCFIWIBFSA-N	152.201	0.997	30	50	ACEA	
CC#CCNCC#CC	2505903	NSSUYRUVVPJZGI-UHFFFAOYSA-N	121.183	0.623	30	50	ACEA	
C[C@H]1CO[S@@](=O)O1	4803077	SJHAYVFVKRXMKG-NOWQDGDBSA-N	122.145	0.000	30	50	ACEA	in-vitro
C=CCn1cc([N+](=O)[O-])cn1	67799339	WSVVOPIFBJNGTN-UHFFFAOYSA-N	153.141	0.977	30	50	ACEA	
N#CC1(N)CC1	21993013	UIVATUPCWVUVIM-UHFFFAOYSA-N	82.106	0.001	30	50	ACEA	in-vitro
CC(=O)OC1=C(C)O[C@H](C)C1=O	1850839	VPKIUOQJQJVLRW-SCSAIBSYSA-N	170.164	0.769	30	50	ACEA	endogenous,in-man
C/[N+]([O-])=C/c1ccccc1O	2519757	BRNVGNOXTHZOMD-TWGQIWQCSA-N	151.165	0.951	30	50	ACEA	
CS/C(S)=N\C(N)=S	71774044	PHBPWVKWEDNFHE-UHFFFAOYSA-N	166.296	0.879	30	50	ACEA	
C1CO[C@@H]([C@H]2CO2)C1	117162322	VONIIIGNMROHOI-PHDIDXHHSA-N	114.144	0.564	30	50	ACEA	
N#CC1(C(=O)O)CCOCC1	16697628	RCLMLYLFDJEUJY-UHFFFAOYSA-N	155.153	0.391	30	50	ACEA	in-vitro
C#CCN(C)C1CCN(C(C)=O)CC1	32503357	MNNYJPZFPGBDBK-UHFFFAOYSA-N	194.278	0.562	30	50	ACEA	
CC(=O)[C@H](C)S	4802659	XLMPYCGSRHSSSX-BYPYZUCNSA-N	104.174	0.894	30	50	ACEA	endogenous,in-man
COC(=O)c1cnc(C#N)[nH]1	218580298	BRPYMXCOTFTGQQ-UHFFFAOYSA-N	151.125	0.068	30	50	ACEA	
N#Cc1cnc(F)c(C(=O)O)c1	238629588	GTMGJUBJMPZIKN-UHFFFAOYSA-N	166.111	0.791	30	50	ACEA	
O=CCn1cc(Cl)cn1	2537470	MPUHGQCRCWCHOF-UHFFFAOYSA-N	144.561	0.735	30	50	ACEA	
C[C@H](C#N)CN(C)C	26442949	DVPWXHWDYIFFGG-ZCFIWIBFSA-N	112.176	0.708	30	50	ACEA	
CC(=O)OC1(C#N)CC1	196564118	VCKOIZBSGDSALQ-UHFFFAOYSA-N	125.127	0.606	30	50	ACEA	
C=CCN1C(=O)NC(C)(C)[C@H]1O	1274611	ALBNDLAJPXRRHB-ZCFIWIBFSA-N	170.212	0.295	30	50	ACEA	
COC(=O)c1cccc(/C(N)=N/O)c1	6228919	BELBATQPRYKIIA-UHFFFAOYSA-N	194.190	0.568	30	50	ACEA	
N#Cc1cccc(C(=O)O)n1	14982555	NDFGHOYJWGPBEH-UHFFFAOYSA-N	148.121	0.651	30	50	ACEA	
CCOC(=O)CC1(CC#N)OCCO1	169795032	WEEIJECDWRDBDP-UHFFFAOYSA-N	199.206	0.596	30	50	ACEA	
C[C@@H](C#N)NC(=O)c1cncnc1	230879751	MEWWNXMUPMIMKQ-LURJTMIESA-N	176.179	0.118	30	50	ACEA	
C[C@H](O)[C@@H](C)S	4501354	MJQWABQELVFQJL-IUYQGCFVSA-N	106.190	0.686	30	50	ACEA	endogenous,in-man
C=C[C@@H](C)CO	6020791	NVGOATMUHKIQQG-RXMQYKEDSA-N	86.134	0.801	30	50	ACEA	
C=CCN1CCC[C@@H](C(=O)O)C1	16082879	GXQZPBXJDOJFSG-MRVPVSSYSA-N	169.224	0.969	30	50	ACEA	
O=C[C@]1([C@H]2CCCO2)CCCO1	238674986	LZYPCMDLBWCMJM-BDAKNGLRSA-N	170.208	0.914	30	50	ACEA	
N#CCC(O)CC#N	1618010	NMFITULDMUZCQD-UHFFFAOYSA-N	110.116	0.175	30	50	ACEA	in-vitro
CC(C)OC[C@H]1CO1	1673021	NWLUZGJDEZBBRH-LURJTMIESA-N	116.160	0.810	30	50	ACEA	in-vitro
SCN1CCOCC1	25623678	OYKOJVLEGGJKSD-UHFFFAOYSA-N	133.216	0.206	30	50	ACEA	
CCn1ccnc1CC#N	54957014	LDTYEUBXAVXINI-UHFFFAOYSA-N	135.170	0.969	30	50	ACEA	in-vitro
C[C@H](C#N)NC(=O)c1cncnc1	230879756	MEWWNXMUPMIMKQ-ZCFIWIBFSA-N	176.179	0.118	30	50	ACEA	
N#Cc1ccc(C(=O)O)nc1	12336459	HRLVPHGCEGTVLK-UHFFFAOYSA-N	148.121	0.651	30	50	ACEA	in-vitro
CN1CCC(C)(C=O)CC1	29865875	XIXDVORUELSTEC-UHFFFAOYSA-N	141.214	0.917	30	50	ACEA	in-vitro
N#Cc1nc[nH]c1C#N	90751	XGDRLCRGKUCBQL-UHFFFAOYSA-N	118.099	0.153	30	50	ACEA	in-vitro
C[n+]1ccccc1/C=N/O	4577910	JBKPUQTUERUYQE-UHFFFAOYSA-O	137.162	0.319	30	50	ACEA	fda
N#CCC(=O)NC1CCCC1	5382478	YDHBUMSZDRJWRM-UHFFFAOYSA-N	152.197	0.959	30	50	ACEA	in-vitro
N#Cc1cncc2[nH]cnc12	89203344	AXYVPDVEYSWSAC-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	
COC(=O)c1cnc(N)c(C#N)c1	139794186	QLNFTTYJNDCOEP-UHFFFAOYSA-N	177.163	0.322	30	50	ACEA	
N#CCC(=O)Nc1nccs1	64983	ZSPNFPWMLPHDQS-UHFFFAOYSA-N	167.193	0.995	30	50	ACEA	in-vitro
O=C[C@@H]1CCCCC1=O	33650203	BPPPUFSZQDCMEE-LURJTMIESA-N	126.155	0.945	30	50	ACEA	in-vitro
N#Cc1ncn(CCc2cn[nH]c2)n1	306500380	NJRLDLVNMAILNU-UHFFFAOYSA-N	188.194	0.116	30	50	ACEA	
C/C(=N\NC(=N)NO)c1ccccc1	670414927	KYCDICZLJGQWGC-YRNVUSSQSA-N	192.222	0.914	30	50	ACEA	
N#Cc1c[nH]c2nccnc12	24429358	XKBGMBPUVDTRTJ-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	
N#Cc1ccc(CO)nc1	35570024	KRCJWYXQNALNSP-UHFFFAOYSA-N	134.138	0.446	30	50	ACEA	in-vitro
O=C1[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1O	100019974	ZUSSTQCWRDLYJA-VWDOSNQTSA-N	179.175	0.183	30	50	ACEA	in-vitro
O=C1CCC=C1O	5188135	WOPKYMRPOKFYNI-UHFFFAOYSA-N	98.101	0.791	30	50	ACEA	in-vitro
C#C[C@@H]1CCCNC1	75824262	PJNBXBSBAMXYKY-SSDOTTSWSA-N	109.172	0.619	30	50	ACEA	in-vitro
N#C[C@@H]1CC[C@@H](C#N)CN1	95698533	ZDOJURZZPFYFFS-BQBZGAKWSA-N	135.170	0.402	30	50	ACEA	
C1[C@H]2O[C@H]2[C@@H]2[C@@H]3C[C@@H]([C@@H]4O[C@H]34)[C@@H]12	169341746	BQQUFAMSJAKLNB-HHUVSCEOSA-N	164.204	0.807	30	50	ACEA	
N#C[C@@H]1OC12CCOCC2	114016301	IPHRJNDSVHURSO-LURJTMIESA-N	139.154	0.458	30	50	ACEA	in-vitro
CCCOCC#N	37025450	PXWNGTUJADMZEQ-UHFFFAOYSA-N	99.133	0.937	30	50	ACEA	
N#Cc1c(N)ncnc1Cl	40448783	MAVMFCKRFRCMLE-UHFFFAOYSA-N	154.560	0.584	30	50	ACEA	in-vitro
C#CCOc1cnc(C(=O)OC)cn1	205236858	RLNRAHFLIVPWPC-UHFFFAOYSA-N	192.174	0.275	30	50	ACEA	
[O-][n+]1ccc(C=NO)cc1	257356050	FKBCBLAWZJRHSP-UHFFFAOYSA-N	138.126	0.128	30	50	ACEA	
N#Cc1c(O)ccc(O)c1C#N	39641	MPAIWVOBMLSHQA-UHFFFAOYSA-N	160.132	0.841	30	50	ACEA	in-vitro
C=CCO	901213	XXROGKLTLUQVRX-UHFFFAOYSA-N	58.080	0.165	30	50	ACEA	endogenous,in-man
O=C1C=C(c2ccccc2)C(=O)N1O	2166641	HHVCCCZZVQMAMT-UHFFFAOYSA-N	189.170	0.828	30	50	ACEA	
NC(N)=N/N=C/c1ccccc1	4342962	WNPXUCYRKHVMAD-IZZDOVSWSA-N	162.196	0.294	30	50	ACEA	
O=C[C@H]1CCCO1	5191270	BBNYLDSWVXSNOQ-RXMQYKEDSA-N	100.117	0.364	30	50	ACEA	in-vitro
C1CO[C@H]([C@H]2CO2)C1	117162316	VONIIIGNMROHOI-NTSWFWBYSA-N	114.144	0.564	30	50	ACEA	
C=C[C@H]1CC1(C(=O)O)C(=O)O	1727367	AFEWNSCLQLQUEJ-BYPYZUCNSA-N	156.137	0.348	30	50	ACEA	
O=C1CCCC[C@@H]1[N+](=O)[O-]	4528692	SZNILIWUUKKNPE-YFKPBYRVSA-N	143.142	0.775	30	50	ACEA	in-vitro
CCOC(=O)c1[nH]cnc1C#N	144014479	FNFMBVQIFWBJPN-UHFFFAOYSA-N	165.152	0.458	30	50	ACEA	
C#CC(=O)Nc1ncc(C(=O)O)s1	719939768	XMCWFPDGBHHRQL-UHFFFAOYSA-N	196.187	0.413	30	50	ACEA	
CCOC[C@@H]1CO1	2038188	HQCSZRIVJVOYSU-RXMQYKEDSA-N	102.133	0.422	30	50	ACEA	in-vitro
N#C[C@H]1C[C@@H]1C=O	145371733	LDFWACKVZPQYOM-RFZPGFLSSA-N	95.101	0.345	30	50	ACEA	
CC(=O)/C=C/N(C)C	2512250	QPWSKIGAQZAJKS-SNAWJCMRSA-N	113.160	0.651	30	50	ACEA	
Cn1cnc(C#N)c1	4262658	LAKVILSENFFPRR-UHFFFAOYSA-N	107.116	0.292	30	50	ACEA	in-vitro
C#C[C@H](COC)NC(=O)N(CC)CC	170603609	AYHFLYBZODACHV-SECBINFHSA-N	198.266	0.686	30	50	ACEA	
COC[C@@]1(C=O)CCCCO1	725343661	BYGPVVBNFNWIBM-QMMMGPOBSA-N	158.197	0.771	30	50	ACEA	
N#C[C@]1(C2CC2)CCCC(=O)N1	1857783491	STTKTBXAHBTMAF-VIFPVBQESA-N	164.208	0.959	30	50	ACEA	
N#CCCC=O	2569621	CGFGIKNLZTZJDE-UHFFFAOYSA-N	83.090	0.489	30	50	ACEA	
N#C[C@@H](C(N)=O)c1ccccc1	8580852	DJEAUFPPXDHFCN-MRVPVSSYSA-N	160.176	0.779	30	50	ACEA	
N#Cc1ncnc2[nH]ccc12	85471715	NEVJGNPIKVWRGX-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	in-vitro
CC/C(N)=N/O	95348767	RLZPCFQNZGINRP-UHFFFAOYSA-N	88.110	0.143	30	50	ACEA	in-vitro
C[Si](C)(C)C#CC(=O)O	169744008	IPEATTYBFBRNEB-UHFFFAOYSA-N	142.230	0.952	30	50	ACEA	
COCCS	12481545	VHXDADVHQVXSKC-UHFFFAOYSA-N	92.163	0.563	30	50	ACEA	
C=CCNC(=O)NC(C)(C)C(=O)O	19485016	KQRQIWUYGRYSIX-UHFFFAOYSA-N	186.211	0.335	30	50	ACEA	in-vitro
Cc1nn(C)cc1/C=N/O	100130824	CPZUWXGVBWUBHZ-XVNBXDOJSA-N	139.158	0.537	30	50	ACEA	in-vitro
C=C[C@@H](C)[C@@H](OC(C)=O)[C@@H]1O[C@@H]1C=O	71786712	INMIVRFREGFEEG-PEBGCTIMSA-N	198.218	0.707	30	50	ACEA	
C=C(CCC(=O)O)C(=O)O	901561	CWNNYYIZGGDCHS-UHFFFAOYSA-N	144.126	0.492	30	50	ACEA	in-vitro
C#CCCN1CCC(N)CC1	36754860	WUFZNKYXOCYWQI-UHFFFAOYSA-N	152.241	0.433	30	50	ACEA	in-vitro
COC[C@]1(C)O[C@@H]1C#N	307050824	IDSPLYXNMRACTE-RITPCOANSA-N	127.143	0.314	30	50	ACEA	
C#Cc1c[nH]nc1C(=O)OC	1857783865	CVTXCDISPMYRTM-UHFFFAOYSA-N	150.137	0.178	30	50	ACEA	
CS(=O)(=O)Nc1cccc(C#N)c1	2161142	CNTYWEJSOJXQKO-UHFFFAOYSA-N	196.231	0.930	30	50	ACEA	in-vitro
OCC#CC1(O)CCCCC1	2172041	IACPYUXMRKYCDO-UHFFFAOYSA-N	154.209	0.677	30	50	ACEA	
C[C@@H]1CO1	4658608	GOOHAUXETOMSMM-GSVOUGTGSA-N	58.080	0.405	30	50	ACEA	endogenous,investigational
COC(=O)C1=CC(=O)CCC1	32154210	ZAFRZAWONSENGC-UHFFFAOYSA-N	154.165	0.839	30	50	ACEA	in-vitro
COc1cncnc1C#N	39052613	RWMFHPHWGAKDAO-UHFFFAOYSA-N	135.126	0.357	30	50	ACEA	
CC1(C)CC(=O)C([N+](=O)[O-])C(=O)C1	100707483	UVBVMIUGMLTNQE-UHFFFAOYSA-N	185.179	0.590	30	50	ACEA	
Cn1nccc1B1OCC(C)(C)CO1	169810020	GJNNJJRONITJEY-UHFFFAOYSA-N	194.043	0.188	30	50	ACEA	
O=CC1CC2(C1)OCCO2	307665670	MACODSSJUUMKOE-UHFFFAOYSA-N	142.154	0.338	30	50	ACEA	in-vitro
N#Cc1ccc(O)c(O)c1	157092	NUWHYWYSMAPBHK-UHFFFAOYSA-N	135.122	0.969	30	50	ACEA	in-vitro
C[C@@H](C#N)N1CCOCC1	19935102	YRJOBFAKVQTZCE-ZETCQYMHSA-N	140.186	0.231	30	50	ACEA	in-vitro
O=C1C=C[C@@H]2[C@H]3C=C[C@@H]([C@@H]3O)[C@H]12	254521847	OEFIDCSTXSWVTG-CTNSIQBBSA-N	162.188	0.534	30	50	ACEA	
N#C[C@@H]1CCCCN1	21983044	YAVXLTMRALFZIS-LURJTMIESA-N	110.160	0.652	30	50	ACEA	in-vitro
C#C[C@]1(F)CCNC1	156409720	PTFZVIWKNHQKFI-LURJTMIESA-N	113.135	0.321	30	50	ACEA	in-vitro
N#Cc1cnn(CCO)c1Cl	1535641133	LEUGJKVKCVOEIE-UHFFFAOYSA-N	171.587	0.400	30	50	ACEA	
COC(=O)C#CC1(O)CCCCC1	3165389	LVUQPCAQXKXOEE-UHFFFAOYSA-N	182.219	0.858	30	50	ACEA	
N#CCCn1ccc(=O)cc1	5521924	IRPPSEGQSVCBNT-UHFFFAOYSA-N	148.165	0.762	30	50	ACEA	
CC(C)(C)OC(=O)C/C(N)=N/O	140646765	AKHKDZQXAXCAOZ-UHFFFAOYSA-N	174.200	0.465	30	50	ACEA	
CCOC(=O)/C(=N/O)c1ccccn1	91305376	YGQZRRVGGCVMQR-DHZHZOJOSA-N	194.190	0.823	30	50	ACEA	
Cc1cc(C)nc(N/C(N)=N/O)n1	95531996	DRNSXSPHLSBSGL-UHFFFAOYSA-N	181.199	0.209	30	50	ACEA	
CP(C)(=O)c1cnc(C#N)nc1	1857786904	LXSBRVPSELNXLX-UHFFFAOYSA-N	181.135	0.596	30	50	ACEA	
COC(=O)[C@@H]1C(=O)C=C(O)C[C@@H]1C	1022329	LERVJUHEEFGWMW-XNCJUZBTSA-N	184.191	0.826	30	50	ACEA	
C[S+](C)CCC(=O)O	4096288	DFPOZTRSOAQFIK-UHFFFAOYSA-O	135.208	0.339	30	50	ACEA	biogenic,in-vitro
N#Cc1cc(N)ccc1N	5200429	YVXLBNXZXSWLIK-UHFFFAOYSA-N	133.154	0.723	30	50	ACEA	in-vitro
SCc1cnccn1	8100931	VQFGDOHENLRPFB-UHFFFAOYSA-N	126.184	0.906	30	50	ACEA	endogenous,in-man
C#CCSc1n[nH]c(N)n1	17045223	RPHHSSICXHMIAH-UHFFFAOYSA-N	154.198	0.112	30	50	ACEA	in-vitro
CC[C@@H](C)/C(N)=N/O	8195733	ZFGUAQSDWQIVMM-SCSAIBSYSA-N	116.164	0.779	30	50	ACEA	in-vitro
N#Cc1c[nH]cn1	26898378	NWVGXXPWOYZODV-UHFFFAOYSA-N	93.089	0.281	30	50	ACEA	in-vitro
Cc1[nH]c(=O)ccc1C#N	34518816	BZFYYPFFELGRLN-UHFFFAOYSA-N	134.138	0.555	30	50	ACEA	in-vitro
C=CCC(=O)CN	149300659	IBNYYTBRYGHVOL-UHFFFAOYSA-N	99.133	0.090	30	50	ACEA	
CCCO/N=C\c1cc[n+](OC)cc1	43761443	LHBHXHIWTHUZPW-LUAWRHEFSA-N	195.242	0.793	30	50	ACEA	
C=CCCn1cc(CN)nn1	307737085	CZHNGMJRGNGDIA-UHFFFAOYSA-N	152.201	0.313	30	50	ACEA	
O=C1C=CC(=O)C=C1	895247	AZQWKYJCGOJGHM-UHFFFAOYSA-N	108.096	0.251	30	50	ACEA	endogenous,in-man
C=CCOC	1845913	FASUFOTUSHAIHG-UHFFFAOYSA-N	72.107	0.819	30	50	ACEA	in-vitro
C=CCOC1COC1	5193661	NONFBYUIHZQHQT-UHFFFAOYSA-N	114.144	0.588	30	50	ACEA	in-vitro
CC(C)(C)[S@](=O)N=C1COC1	67174028	VKUZMNXQGKBLHN-LLVKDONJSA-N	175.253	0.920	30	50	ACEA	in-vitro
C=CC(=O)N1CCN(CCC#N)CC1	168038268	DOINNUKETUIIJM-UHFFFAOYSA-N	193.250	0.230	30	50	ACEA	
Cc1n[nH]c(C)c1CC(=O)NCC#N	701293868	AUSPERMCKDHDIQ-UHFFFAOYSA-N	192.222	0.209	30	50	ACEA	
Cc1cc(C)n(C)c(=O)c1C#N	132835	YHNFRZWVZUMYEJ-UHFFFAOYSA-N	162.192	0.874	30	50	ACEA	in-vitro
CCOC(=O)CS	3860449	PVBRSNZAOAJRKO-UHFFFAOYSA-N	120.173	0.479	30	50	ACEA	in-vitro
C#C[C@H](CO)NC(=O)OC(C)(C)C	34562422	LFPILXPLMVYREQ-SSDOTTSWSA-N	185.223	0.505	30	50	ACEA	in-vitro
COC(=O)C12CC(C=O)(C1)C2	38995653	SWHCZCYZLWROJM-UHFFFAOYSA-N	154.165	0.529	30	50	ACEA	
CCS(=O)(=O)c1ncccc1C#N	95495689	UBKZVOHCUNIYPL-UHFFFAOYSA-N	196.231	0.747	30	50	ACEA	
N#CC12CC(CN)(C1)C2	306261425	WSQGSLOHYSTSKR-UHFFFAOYSA-N	122.171	0.639	30	50	ACEA	
O=C[C@H]1COC2CC1C2	1857781464	WCHFKPXSNPKIPH-HUDPQJTASA-N	126.155	0.610	30	50	ACEA	
COc1ccc(N)c(CC#N)n1	34211304	SZTYCWGEOJTSSS-UHFFFAOYSA-N	163.180	0.738	30	50	ACEA	
N#Cc1cnco1	2527144	BSNIXNVMYNRRMG-UHFFFAOYSA-N	94.073	0.546	30	50	ACEA	in-vitro
C#CC[C@H](C)O	5226622	JTHLRRZARWSHBE-YFKPBYRVSA-N	84.118	0.391	30	50	ACEA	in-vitro
C#CCC(=O)Nc1ncc(C(=O)O)o1	725256567	VEFOVXQFHCCMFD-UHFFFAOYSA-N	194.146	0.335	30	50	ACEA	
N#CNc1ncccc1C#N	64037963	NPZFPDRFXDVSFJ-UHFFFAOYSA-N	144.137	0.846	30	50	ACEA	
CC(=O)C#N	80859442	QLDHWVVRQCGZLE-UHFFFAOYSA-N	69.063	0.099	30	50	ACEA	
COC(=O)[C@H]1C(=O)C=C(O)C[C@@H]1C	95857875	LERVJUHEEFGWMW-YLWLKBPMSA-N	184.191	0.826	30	50	ACEA	
CC1=NOC(=O)[C@H]1C	100009465	UYYXCVRLRKSYAA-VKHMYHEASA-N	113.116	0.555	30	50	ACEA	
NC(=O)C[n+]1csc2ccccc21	2875112	JWHAZCFQCCSUEJ-UHFFFAOYSA-O	193.251	0.674	30	50	ACEA	
N#Cc1ccncn1	37594043	ZIEWSZYVEDTXGH-UHFFFAOYSA-N	105.100	0.348	30	50	ACEA	in-vitro
N#CCNC(=O)c1ncccc1F	1546236504	NGDUWLLCOBXNSH-UHFFFAOYSA-N	179.154	0.474	30	50	ACEA	
CC[C@H]1CO1	1609004	RBACIKXCRWGCBB-BYPYZUCNSA-N	72.107	0.795	30	50	ACEA	in-vitro
CCCCNC(=O)NC(=O)CC#N	48520841	UVNKNKHHOYKYKA-UHFFFAOYSA-N	183.211	0.526	30	50	ACEA	
C1CO[C@H](C[C@H]2CO2)C1	115688385	GEHIJNAWSPXUSJ-BQBZGAKWSA-N	128.171	0.954	30	50	ACEA	
CCOC(=O)C[C@@H](O)CC#N	2567777	LOQFROBMBSKWQY-LURJTMIESA-N	157.169	0.214	30	50	ACEA	in-vitro
Cn1cc(/C=N\O)cn1	100242808	SVDVQHCSIMBKOC-CLTKARDFSA-N	125.131	0.228	30	50	ACEA	
C[C@H](O)CNc1ccc(C#N)nc1	131880849	CRABFYRLNQUVFK-ZETCQYMHSA-N	177.207	0.746	30	50	ACEA	
C[n+]1cccc(C#N)c1	330999	YPQVJNCIBVIPOK-UHFFFAOYSA-N	119.147	0.383	30	50	ACEA	in-vitro
COC1=CC(=O)C(=O)C[C@H]1OC	3074754	XCDJJJQRGSWVKX-MRVPVSSYSA-N	170.164	0.074	30	50	ACEA	
CN(C)CC#N	19479487	PLXBWEPPAAQASG-UHFFFAOYSA-N	84.122	0.072	30	50	ACEA	in-vitro
Cc1cnc(C#N)nc1	39053285	BRBMDABLYHFXRX-UHFFFAOYSA-N	119.127	0.657	30	50	ACEA	in-vitro
N#C[C@]1(F)CCNC1	91691273	KSPZEMCRWJMWJF-RXMQYKEDSA-N	114.123	0.212	30	50	ACEA	in-vitro
CC(C)OC[C@@H]1CO1	2038187	NWLUZGJDEZBBRH-ZCFIWIBFSA-N	116.160	0.810	30	50	ACEA	in-vitro
Cc1n[nH]c(=O)c(C#N)c1C	8648311	WNSUWBPFLAQCMF-UHFFFAOYSA-N	149.153	0.258	30	50	ACEA	in-vitro
CN1C(=O)CC[C@]1(C)C#N	70453722	LFESTPUNHSGCOI-SSDOTTSWSA-N	138.170	0.521	30	50	ACEA	
C#CC(=O)NCC[C@@H]1CC[C@@H](N)C1	306417850	ZBDFEGBIBLVCIF-DTWKUNHWSA-N	180.251	0.253	30	50	ACEA	
O=C(O)c1cc(C#CCO)ccc1O	536950172	GCIVMMZNGQUZDE-UHFFFAOYSA-N	192.170	0.434	30	50	ACEA	
C#CCO[C@H](CC)C(=O)O	37912056	UWZYKPLTGOTDAF-ZCFIWIBFSA-N	142.154	0.499	30	50	ACEA	
ON=Cc1ccccn1	242554684	MTFJSAGADRTKCI-UHFFFAOYSA-N	122.127	0.890	30	50	ACEA	
CO[C@H](C=O)[C@H]1CCOC1	259310109	NRQVWRXPGPHCJH-NKWVEPMBSA-N	144.170	0.237	30	50	ACEA	
N#C[C@@H]1CNCCC1(F)F	260151049	YJTOXZFKMOHZBX-RXMQYKEDSA-N	146.140	0.755	30	50	ACEA	
C#CC(=O)Nc1cc2ccccn2n1	804378121	COSICDQOIXWMFF-UHFFFAOYSA-N	185.186	0.906	30	50	ACEA	
CC(C)C[C@H](N)/C(O)=N/O	2522572	UJJHPFLWSVFLBE-YFKPBYRVSA-N	146.190	0.706	30	50	ACEA	in-vivo
C[C@@H](O)CC#N	2581166	BYJAJQGCMSBKPB-SCSAIBSYSA-N	85.106	0.281	30	50	ACEA	in-vitro
C[n+]1cccc(O)c1C#N	5377984	WHDUTIGRDJLSAV-UHFFFAOYSA-O	135.146	0.088	30	50	ACEA	
C#CCCCCN=C1NCC(=C)CN1	1776004049	MCKUMGDWXPTSBS-UHFFFAOYSA-N	191.278	0.895	30	50	ACEA	
CC(C)(C)NC(=O)CC#N	1438355	DVQYNHDOQWPSTR-UHFFFAOYSA-N	140.186	0.815	30	50	ACEA	in-vitro
N#Cc1ccc(NCCCO)cn1	131878008	ZTXDXIAZQPCTPR-UHFFFAOYSA-N	177.207	0.748	30	50	ACEA	
Cc1cc(C(=O)NCC#N)ccn1	235750553	LLCVLSYQZLYXQU-UHFFFAOYSA-N	175.191	0.643	30	50	ACEA	
C=CC[C@H](N)C(=O)OC	13356413	JHQZRHILTYGZQL-YFKPBYRVSA-N	129.159	0.063	30	50	ACEA	in-vitro
CCS(=O)(=O)c1ccc(C#N)nc1	514261212	IFEKGMOFZSQNNI-UHFFFAOYSA-N	196.231	0.747	30	50	ACEA	
C=C[C@@H]1C[C@]1(N)C(=O)OCC	38530145	NBJXCTLFPNBZSG-HTRCEHHLSA-N	155.197	0.453	30	50	ACEA	in-vitro
CC(=NO)C(C)=NO	254807954	JGUQDUKBUKFFRO-UHFFFAOYSA-N	116.120	0.687	30	50	ACEA	
CC(C)OCCOS(C)(=O)=O	2576977	YDKQNGZSQDGFRB-UHFFFAOYSA-N	182.241	0.388	30	50	ACEA	in-vitro
N#Cc1c[nH]nc1[N+](=O)[O-]	5491120	BHWGVDFLAUBWLA-UHFFFAOYSA-N	138.086	0.190	30	50	ACEA	in-vitro
N/C(Cc1ccccc1)=N\O	12505212	FVYBAJYRRIYNBN-UHFFFAOYSA-N	150.181	0.976	30	50	ACEA	in-vitro
C1C[C@@H]2O[C@@H]2CO1	36306280	XGDSKVZBNGTARC-CRCLSJGQSA-N	100.117	0.174	30	50	ACEA	in-vitro
C[C@H](C#N)CN(C)Cc1cnn(C)n1	253393442	JEWQXAXINHAAPQ-MRVPVSSYSA-N	193.254	0.407	30	50	ACEA	
C=CC1OCCO1	396113	KKBHSBATGOQADJ-UHFFFAOYSA-N	100.117	0.545	30	50	ACEA	
N#CCCNCCCN1CCOCC1	2380559	DLHVNVSLZVDSRJ-UHFFFAOYSA-N	197.282	0.212	30	50	ACEA	
O=C(/C=N/O)NCCN1CCCCC1	18161656	IMOHZKRUHQOEHN-DHZHZOJOSA-N	199.254	0.049	30	50	ACEA	
COc1cc(C#N)c(OC)nc1OC	78494345	DJBZPGFWUOOIPH-UHFFFAOYSA-N	194.190	0.979	30	50	ACEA	in-vitro
CC(C)S(=O)(=O)CC#N	157096	FJZQCBCJTUWIOQ-UHFFFAOYSA-N	147.199	0.333	30	50	ACEA	in-vitro
Cc1c(/C=N/O)cnn1C	281204	RJGHWNWWHSWHIN-XBXARRHUSA-N	139.158	0.537	30	50	ACEA	in-vitro
C=CCOC(=O)N1CCC(=O)CC1	2578115	TUEIRODWNWORRI-UHFFFAOYSA-N	183.207	0.974	30	50	ACEA	
N#Cc1cccc(C(=O)O)c1O	39374999	YXONTGXEHMEGFO-UHFFFAOYSA-N	163.132	0.962	30	50	ACEA	in-vitro
CC(=O)Nc1ncc(C#N)s1	56908278	SGMCVGSEMYGTQF-UHFFFAOYSA-N	167.193	0.973	30	50	ACEA	
C[C@H](/N=C/O)C(=O)O	82077165	SRBATDDRZARFDZ-VKHMYHEASA-N	117.104	0.046	30	50	ACEA	endogenous,in-vitro
C=CCCOC(=O)CN	149909046	VSSXUUMLRNOMAA-UHFFFAOYSA-N	129.159	0.064	30	50	ACEA	
C#C[C@H]1C[C@H]1CO	199086344	LKUCMEHIFVXSGA-WDSKDSINSA-N	96.129	0.248	30	50	ACEA	
Cn1c(S)nnc1CC#N	5730872	HZCRMZYIXZYCGX-UHFFFAOYSA-N	154.198	0.170	30	50	ACEA	in-vitro
COC(=O)c1cc(C)[nH]c(=O)c1C#N	8637956	MGPAFDWANYPSBL-UHFFFAOYSA-N	192.174	0.342	30	50	ACEA	
Cn1c(C#N)ccc1C(=O)O	211848865	FRHZAVVAGSNTDI-UHFFFAOYSA-N	150.137	0.595	30	50	ACEA	
N#CCc1cnsn1	261040129	CNYSZDLVMBPLAA-UHFFFAOYSA-N	125.156	0.604	30	50	ACEA	
Cc1cc(C(=O)O)[nH]c1C#N	261235575	WNCHVQWDEWPBCS-UHFFFAOYSA-N	150.137	0.893	30	50	ACEA	
Cn1cc(C#N)ccc1=O	1845712	XICDFLICODYZJE-UHFFFAOYSA-N	134.138	0.257	30	50	ACEA	in-vitro
C#C[C@]1(O)CCN(C)C[C@H]1C	15635773	PNHQZPZHXOIOBF-BDAKNGLRSA-N	153.225	0.322	30	50	ACEA	
N#Cc1cccc(N)n1	39050487	KSQSBNSABUZDMI-UHFFFAOYSA-N	119.127	0.535	30	50	ACEA	in-vitro
C=C[C@@H]1C[C@]1(N)C(=O)OC	39083068	HEPZUSCSZCGDFO-IYSWYEEDSA-N	141.170	0.063	30	50	ACEA	
C#C[C@@H]1CC[C@H](C(=O)OC)NC1	238327212	GWLGJHDGNFMINM-HTQZYQBOSA-N	167.208	0.161	30	50	ACEA	
C#C[C@@H](N)CC1CCOCC1	1772715726	AWDVSTRMTZPDQN-SECBINFHSA-N	153.225	0.764	30	50	ACEA	
Cc1nn(C)cc1C#N	2537520	XOFOOXWGRXHZKD-UHFFFAOYSA-N	121.143	0.600	30	50	ACEA	in-vitro
CC(C)C/C(N)=N\O	2547301	INTHNGLOSGQQNK-UHFFFAOYSA-N	116.164	0.779	30	50	ACEA	in-vitro
C=C[C@H](COC(C)=O)OC(C)=O	4284412	MWWXARALRVYLAE-MRVPVSSYSA-N	172.180	0.667	30	50	ACEA	in-vitro
CS/C(N)=N/C(C)=O	15024454	JEWBGTQEQBEXAP-UHFFFAOYSA-N	132.188	0.211	30	50	ACEA	
C#Cc1cc(F)cnc1N	95932440	UGROGKLIRFHPAY-UHFFFAOYSA-N	136.129	0.784	30	50	ACEA	
COCO[C@H]1C[C@@H](C=O)C1	1775954786	JLCXDRUDGJFARZ-KNVOCYPGSA-N	144.170	0.584	30	50	ACEA	
C#CCOC1CCNCC1	14631866	LYWWBTTXRARIPK-UHFFFAOYSA-N	139.198	0.388	30	50	ACEA	in-vitro
C[C@H](CC#N)NC(=O)c1cncnc1	230879866	RSJOJLDNZNCCBW-SSDOTTSWSA-N	190.206	0.509	30	50	ACEA	
CC(=O)C1=CNC2=NCCCN12	669371706	RWMJUQICRMLPEM-UHFFFAOYSA-N	165.196	0.082	30	50	ACEA	
CCc1nc2ncc(C#N)c(N)n2n1	20134463	SKCRAXMUACEFDK-UHFFFAOYSA-N	188.194	0.141	30	50	ACEA	
ON=C1CCN2CC[C@H]1C2	252584594	BISSTFJMMIUKGD-LURJTMIESA-N	140.186	0.542	30	50	ACEA	
C=C(Br)CO	2043455	MDFFZNIQPLKQSG-UHFFFAOYSA-N	136.976	0.887	30	50	ACEA	in-vivo
C=C(C)C[C@H](NC(C)=O)C(=O)O	2560821	XWBXANFRXWKOCS-ZETCQYMHSA-N	171.196	0.542	30	50	ACEA	in-vitro
COCc1cc(C)[nH]c(=O)c1C#N	18156358	KLNRUMOPNATILS-UHFFFAOYSA-N	178.191	0.701	30	50	ACEA	biogenic,in-vitro
CC#CCOc1ccc(C(=N)N)cn1	263624853	USADTYVASLCZNY-UHFFFAOYSA-N	189.218	0.768	30	50	ACEA	
C1CO[C@H]([C@@H]2CO2)C1	117162313	VONIIIGNMROHOI-WDSKDSINSA-N	114.144	0.564	30	50	ACEA	
COc1ccc(/C=N/N=C(N)N)cc1	4280748	KBAGVDXUQHVTTE-WUXMJOGZSA-N	192.222	0.303	30	50	ACEA	
N/C(=N/O)c1ccc(F)cc1	12649842	OSUPWUQRPLIJKX-UHFFFAOYSA-N	154.144	0.920	30	50	ACEA	in-vitro
Cn1nnc2cc(C#N)ccc21	20159615	ROIYELGCEZSLTK-UHFFFAOYSA-N	158.164	0.840	30	50	ACEA	in-vitro
N#Cc1cnc(N)nc1Cl	95929509	UPUMETVQYQSNGW-UHFFFAOYSA-N	154.560	0.584	30	50	ACEA	
NC(=O)C#Cc1ccccc1	158456	HJZZEVFDPBDIDQ-UHFFFAOYSA-N	145.161	0.523	30	50	ACEA	in-vitro
N#Cc1ccc(CS(N)(=O)=O)cc1	4218903	SZJRAEXJNGIIDT-UHFFFAOYSA-N	196.231	0.347	30	50	ACEA	in-vitro
C=C[C@@H]1CC1(C(=O)O)C(=O)O	5085553	AFEWNSCLQLQUEJ-SCSAIBSYSA-N	156.137	0.348	30	50	ACEA	
COc1cc(N)c(C(=O)O)cc1C#N	145359166	NAPFQKOHRRCMHW-UHFFFAOYSA-N	192.174	0.847	30	50	ACEA	
CNC1=NCCSC1=NO	255978454	IFDRXBBBALHODS-UHFFFAOYSA-N	159.214	0.139	30	50	ACEA	
C=CCn1cncn1	51189	IADAMWWRAKRHRW-UHFFFAOYSA-N	109.132	0.464	30	50	ACEA	
COCCC#N	1672997	OOWFYDWAMOKVSF-UHFFFAOYSA-N	85.106	0.546	30	50	ACEA	in-vitro
C#Cc1cncc(N)c1	39050088	RABZADLCEONCJK-UHFFFAOYSA-N	118.139	0.645	30	50	ACEA	in-vitro
CC1(C)CC(=O)C=C(C(=O)O)O1	2149361	ANKQOBXQEHGUJT-UHFFFAOYSA-N	170.164	0.723	30	50	ACEA	biogenic,in-vitro
CN(C)/C=C/C=C/C=[N+](C)C	95858581	JKZCMAGCABHBCV-UHFFFAOYSA-N	153.249	0.961	30	50	ACEA	
C=CCn1cc(C=O)cn1	40354844	LIMBCPYABYDBSX-UHFFFAOYSA-N	136.154	0.882	30	50	ACEA	
C#C[C@H]1CCCCN1	72230694	FOWKJWIPJPYKKW-ZETCQYMHSA-N	109.172	0.762	30	50	ACEA	in-vitro
N[C@H](Cc1ccccc1)/C(O)=N/O	95863032	XWQMGESVWMBPAQ-MRVPVSSYSA-N	180.207	0.902	30	50	ACEA	
CCOC(=O)[C@@H]1C[C@@H]1C#N	394693	ABSAAQSCUQHJOC-PHDIDXHHSA-N	139.154	0.709	30	50	ACEA	in-vitro
Cn1cncc1C#N	4262654	VRBIIAGKRWHJQE-UHFFFAOYSA-N	107.116	0.292	30	50	ACEA	in-vitro
C[C@]1(C#N)CCC(=O)N1	4706390	BXKKJJWDNAORNS-ZCFIWIBFSA-N	124.143	0.179	30	50	ACEA	in-vitro
C1CCN(C[C@@H]2CO2)CC1	5066125	JWYRPOYJRRHHIL-MRVPVSSYSA-N	141.214	0.871	30	50	ACEA	
N#Cc1cncc(C=O)c1	21984989	RWPAJIVRGSWZAB-UHFFFAOYSA-N	132.122	0.766	30	50	ACEA	
CCOC(=O)N1CC[C@H]2O[C@@H]2C1	100757996	DAYVKOSSGVXODE-RNFRBKRXSA-N	171.196	0.616	30	50	ACEA	
O=CC#CCO[C@H]1CCCCO1	137041788	QORMLGRJGANSMB-VIFPVBQESA-N	168.192	0.732	30	50	ACEA	
C#CCN1C(=O)Cc2ccccc2C1=O	38761882	YZYPZVSAWSEQEP-UHFFFAOYSA-N	199.209	0.845	30	50	ACEA	in-vitro
Cc1cnc(C#N)c(N)c1	43224391	KTVNTMJPGTZBRH-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	in-vitro
C=CCCCCN=C1NCC(O)CN1	521396841	HHMYVSGZCQQIFR-UHFFFAOYSA-N	197.282	0.252	30	50	ACEA	
C[C@@H](C#N)n1cnc(N)c1	685951078	HYUZZFNDAJESDL-YFKPBYRVSA-N	136.158	0.550	30	50	ACEA	
CC1(C)CC(=O)C(N)=C(CN)C1	165459743	IWEKUJGINOFXEC-UHFFFAOYSA-N	168.240	0.547	30	50	ACEA	
CCOC(=O)[C@H]1C[C@@H]1C#N	394692	ABSAAQSCUQHJOC-RITPCOANSA-N	139.154	0.709	30	50	ACEA	in-vitro
C=C(C)C(N)=O	1608589	FQPSGWSUVKBHSU-UHFFFAOYSA-N	85.106	0.048	30	50	ACEA	in-vitro
C#CCOCC#C	2029723	HRDCVMSNCBAMAM-UHFFFAOYSA-N	94.113	0.269	30	50	ACEA	in-vitro
NC(N)=NOCCOc1ccccc1	31483635	KOZRFROHEABTDK-UHFFFAOYSA-N	195.222	0.270	30	50	ACEA	
C1CO[C@H](C[C@@H]2CO2)C1	115688383	GEHIJNAWSPXUSJ-NKWVEPMBSA-N	128.171	0.954	30	50	ACEA	
C#CC1(CN)CCC1	1857778291	VMMQCXUJARMKPF-UHFFFAOYSA-N	109.172	0.749	30	50	ACEA	
C=CCOC(=O)ON1C(=O)CCC1=O	2583986	OIXALTPBNZNFLJ-UHFFFAOYSA-N	199.162	0.390	30	50	ACEA	in-vitro
C=C[C@H](C)ON	39325653	YABUENBNHRXMAE-BYPYZUCNSA-N	87.122	0.451	30	50	ACEA	
C=C[C@@H]1O[C@H](O)[C@H]2OC(C)(C)O[C@@H]12	139527567	GKEXXSPLHBSKEG-XAMCCFCMSA-N	186.207	0.410	30	50	ACEA	
C=CC1CC(N)C1	1857778227	PRIDPASGEZLCMO-UHFFFAOYSA-N	97.161	0.910	30	50	ACEA	
CC[C@@H](C)OS(C)(=O)=O	5922401	BQWQGEBNCNNFCI-RXMQYKEDSA-N	152.215	0.761	30	50	ACEA	in-vitro
N#Cc1ncc(C(=O)O)cn1	95644243	GZCITSSHGGYVFC-UHFFFAOYSA-N	149.109	0.046	30	50	ACEA	
CON=C1CCOCC1	137052808	CFBDDNAROAGTOQ-UHFFFAOYSA-N	129.159	0.799	30	50	ACEA	
CC1(C)OC[C@@H](C=O)O1	1575688	YSGPYVWACGYQDJ-RXMQYKEDSA-N	130.143	0.337	30	50	ACEA	
N#Cc1ccc(CO)cn1	21987003	UFTHYXJJRHOQGT-UHFFFAOYSA-N	134.138	0.446	30	50	ACEA	in-vitro
N#Cc1ccc([N+](=O)[O-])cn1	14982543	YZDHDHMJKCKESU-UHFFFAOYSA-N	149.109	0.861	30	50	ACEA	in-vitro
COc1cc(C#N)cnc1OC	35270400	NSGJRTBSLYQQTP-UHFFFAOYSA-N	164.164	0.970	30	50	ACEA	in-vitro
O=C(O)C#Cc1ccncc1	39049723	XXZFDZHMDVKNLX-UHFFFAOYSA-N	147.133	0.518	30	50	ACEA	
C=C1C(=O)[C@@H]2CCCO[C@H]12	71786107	NIMWQZGPSLPGEJ-POYBYMJQSA-N	138.166	0.921	30	50	ACEA	
Cc1nc(N)c(C#N)c(Cl)n1	95642499	RCKHTMVNHANHKZ-UHFFFAOYSA-N	168.587	0.892	30	50	ACEA	in-vitro
C=CC(=O)N1CCO[C@@](C)(C#N)C1	899226110	LCMMAQDYWYKNHE-VIFPVBQESA-N	180.207	0.313	30	50	ACEA	
CC(C)(O)C#C[C@@H](O)c1cccnc1	58343	OXFJFKPRALEILQ-SNVBAGLBSA-N	191.230	0.889	30	50	ACEA	
C=C1C(=O)C2CCN1CC2	155189	NHPWIWAGVOXDPU-UHFFFAOYSA-N	137.182	0.795	30	50	ACEA	in-vitro
N#Cc1cc2ccccc2[n+]([O-])c1N	1871897	XVJFIAXZJOKMFA-UHFFFAOYSA-N	185.186	0.927	30	50	ACEA	
CS(=O)(=O)c1cccnc1C#N	141942015	HXIWYCHEVLMLGZ-UHFFFAOYSA-N	182.204	0.357	30	50	ACEA	
COc1ccccc1B1OCCCO1	169807824	DMLJJKWGSAIDFF-UHFFFAOYSA-N	192.023	0.827	30	50	ACEA	in-vitro
C=CC(=O)N1CCO[C@](C)(C#N)C1	899226109	LCMMAQDYWYKNHE-SECBINFHSA-N	180.207	0.313	30	50	ACEA	
CCOC(=O)CCC#N	1615169	BFSBTNGKMMFQNL-UHFFFAOYSA-N	127.143	0.853	30	50	ACEA	in-vitro
N#Cc1ccno1	79064885	MCCCJBNRMFLROD-UHFFFAOYSA-N	94.073	0.546	30	50	ACEA	in-vitro
C[C@@H]1CO[S@@](=O)O1	4803076	SJHAYVFVKRXMKG-NFNCENRGSA-N	122.145	0.000	30	50	ACEA	in-vitro
C#CCCn1cc(C(=O)OC)nn1	261506907	CHJJXHRSOVKEHA-UHFFFAOYSA-N	179.179	0.088	30	50	ACEA	
C=CCOC[C@@H]1CO1	2041108	LSWYGACWGAICNM-ZCFIWIBFSA-N	114.144	0.588	30	50	ACEA	
N#Cc1ncccc1[N+](=O)[O-]	8698191	OLXPGXMJZQJQHT-UHFFFAOYSA-N	149.109	0.861	30	50	ACEA	in-vitro
C#Cc1cnn(C)c1	62605357	RACKOVAPLUVOJA-UHFFFAOYSA-N	106.128	0.401	30	50	ACEA	in-vitro
C=CCOCC(=O)N(C)OC	114870740	TZCKPOADCDDSLO-UHFFFAOYSA-N	159.185	0.209	30	50	ACEA	in-vitro
CC(C)C[C@H](N)C(=O)[C@]1(C)CO1	145247604	ASROSKVBCYFAHU-CBAPKCEASA-N	171.240	0.718	30	50	ACEA	
CC1=NC(Cl)=NC(=O)[C@@H]1[N+](=O)[O-]	206434507	HHKQTNCVLSNZQJ-GSVOUGTGSA-N	189.558	0.228	30	50	ACEA	
C[C@@H](C#N)CN(C)Cc1cnn(C)n1	253393443	JEWQXAXINHAAPQ-QMMMGPOBSA-N	193.254	0.407	30	50	ACEA	
Cn1c(C#N)cc2c1CCNC2	259607650	MNHRJMVDJHHMTG-UHFFFAOYSA-N	161.208	0.542	30	50	ACEA	
CS(=O)(=O)c1ccc(C#N)nc1	114092739	WGTUUPXIIZIOLR-UHFFFAOYSA-N	182.204	0.357	30	50	ACEA	
CN(C)/C=C/C(=O)c1cnccn1	6176740	CLHUZMQFALLXDS-ZZXKWVIFSA-N	177.207	0.735	30	50	ACEA	in-vitro
N/C(Cc1ccccn1)=N\O	15042351	PXMSSPLOGAKGEO-UHFFFAOYSA-N	151.169	0.371	30	50	ACEA	in-vitro
N#CCC(C#N)(C#N)CC#N	44069522	RAFBXJGDOLMWDJ-UHFFFAOYSA-N	144.137	0.847	30	50	ACEA	in-vitro
Cc1nc(N)nc(Cl)c1C#N	95704747	BUGYLQNXUJUMKZ-UHFFFAOYSA-N	168.587	0.892	30	50	ACEA	in-vitro
Cn1cc([C@@H]2C[C@H]2C=O)cn1	616582124	FFNHLYUFLYJAAZ-POYBYMJQSA-N	150.181	0.723	30	50	ACEA	
C#CCn1ccc(C(=O)OCC)n1	1565504675	JMDLXPIFCSBHLG-UHFFFAOYSA-N	178.191	0.693	30	50	ACEA	
CC(=O)CC#N	1301241	OPXYNEYEDHAXOM-UHFFFAOYSA-N	83.090	0.489	30	50	ACEA	in-vitro
C=C[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@@H]1C=O	71786711	INMIVRFREGFEEG-QQRDMOCMSA-N	198.218	0.707	30	50	ACEA	
COC(=O)c1ccc(O)c(C#N)n1	147950129	IWTIJXBNWUKZRK-UHFFFAOYSA-N	178.147	0.445	30	50	ACEA	
CO[C@H]1CN(C(=O)CC#N)CC[C@H]1C	221264369	PGMPFVLLWRDITK-BDAKNGLRSA-N	196.250	0.783	30	50	ACEA	
CC#CCOc1ccc(CN)cn1	263624945	VKMKZCRDABMOSC-UHFFFAOYSA-N	176.219	0.942	30	50	ACEA	
O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C(=O)N1O	18178686	ZUSSTQCWRDLYJA-UMRXKNAASA-N	179.175	0.183	30	50	ACEA	
N#C[C@H]1CCCCN1	25282772	YAVXLTMRALFZIS-ZCFIWIBFSA-N	110.160	0.652	30	50	ACEA	in-vitro
CCOC(=O)[C@]1(C#N)C[C@@H]1F	238283779	RJLQSJLETXMONV-FSPLSTOPSA-N	157.144	0.801	30	50	ACEA	
O/N=C1\CO[C@@H]2C[C@H](O)CC[C@H]12	6761028	FYGKUSWMKUVGGH-JXZFCJHNSA-N	171.196	0.376	30	50	ACEA	
C[C@H](C#N)CN1CCOCC1	31945909	JXQSZQWKSMYNGQ-MRVPVSSYSA-N	154.213	0.478	30	50	ACEA	
CS(=O)(=O)c1ccc(C#N)cn1	39233759	MCWUYKLVNZNIIM-UHFFFAOYSA-N	182.204	0.357	30	50	ACEA	
CCB(CC)OC(=O)[C@H](N)CS	169873136	YGDKOTWMACHKID-ZCFIWIBFSA-N	189.089	0.818	30	50	ACEA	
CC(C)(C)/C(N)=N\O	15937662	CVOGFMYWFRFWEQ-UHFFFAOYSA-N	116.164	0.779	30	50	ACEA	in-vitro
Cc1noc(CC#N)n1	45893595	VASMWVCYNGXIJC-UHFFFAOYSA-N	123.115	0.444	30	50	ACEA	in-vitro
C#CCOC	1845912	YACFFSVYSPMSGS-UHFFFAOYSA-N	70.091	0.266	30	50	ACEA	in-vitro
C=C1C(=O)O[C@@H](CCC)[C@@H]1C(=O)O	14724235	SRQUTZJZABSZRQ-NKWVEPMBSA-N	184.191	0.969	30	50	ACEA	in-vitro
CNCCC#N	1586651	UNIJBMUBHBAUET-UHFFFAOYSA-N	84.122	0.119	30	50	ACEA	in-vitro
C=CCCCO	1632700	LQAVWYMTUMSFBE-UHFFFAOYSA-N	86.134	0.945	30	50	ACEA	in-vitro
N#Cc1ccnnc1	12359491	QXOXHGUPISQLPW-UHFFFAOYSA-N	105.100	0.348	30	50	ACEA	in-vitro
CN/C(=N/C#N)SC	18043329	MHGGQXIPBPGZFB-UHFFFAOYSA-N	129.188	0.406	30	50	ACEA	in-vitro
CC#CCOC(=O)C1=CCCN(C)C1	64580641	LBFWTPRSXIRKMZ-UHFFFAOYSA-N	193.246	0.815	30	50	ACEA	in-vitro
COc1cccc(B2OCCCO2)c1	207176630	GNYXSKRQIVSGLL-UHFFFAOYSA-N	192.023	0.827	30	50	ACEA	
N#CCC(=O)NC[C@H]1CCCO1	3885162	WQPYFXKRRMIJFM-SSDOTTSWSA-N	168.196	0.195	30	50	ACEA	in-vitro
CCOC(=O)[C@H]1C[C@H]1C=O	4528552	MDWXTLNIZCHBJE-WDSKDSINSA-N	142.154	0.385	30	50	ACEA	in-vitro
O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@H]2C(=O)N1O	165944314	NQCGHVBLTCGHIY-ZTYPAOSTSA-N	181.191	0.407	30	50	ACEA	
Cc1nc(C=NO)c[nH]1	255990144	NLJYUXHUESWCOS-UHFFFAOYSA-N	125.131	0.526	30	50	ACEA	
C[N+]1(C)CSC[C@H]1C(=O)O	2165329	FNZJLZICVCXZDY-YFKPBYRVSA-O	162.234	0.220	30	50	ACEA	
Cn1cc(C=O)cc1C#N	34241395	CILGDZPSMMRNIB-UHFFFAOYSA-N	134.138	0.709	30	50	ACEA	in-vitro
CCO/C=N\C#N	100783614	MWIGGUZSIJZLJM-XQRVVYSFSA-N	98.105	0.532	30	50	ACEA	
COC(OC)/C(C)=N/O	205673492	WIBYEQIPBJRAPV-GQCTYLIASA-N	133.147	0.455	30	50	ACEA	
NC(N)=NCc1ccccc1	6061419	ABSNGNUGFQIDDO-UHFFFAOYSA-N	149.197	0.460	30	50	ACEA	in-vitro,metabolite
C[C@@H](C#N)CN(C)C	26442952	DVPWXHWDYIFFGG-LURJTMIESA-N	112.176	0.708	30	50	ACEA	
N#Cc1ncco1	44137937	UUAXDPHPSHEGQQ-UHFFFAOYSA-N	94.073	0.546	30	50	ACEA	in-vitro
CCOC(=O)[C@@H]1CCC(=O)[C@H]1C#N	98213367	YLVQXWNYGDZDQP-RQJHMYQMSA-N	181.191	0.668	30	50	ACEA	in-vitro
CC(C)(C#N)n1cc(N)cn1	224486074	PDZBAFFVRSPDSR-UHFFFAOYSA-N	150.185	0.724	30	50	ACEA	
CCCC(=O)OC[C@H]1CO1	1730609	YLNSNVGRSIOCEU-ZCFIWIBFSA-N	144.170	0.729	30	50	ACEA	in-vitro
N#CCc1cncnc1	40433907	WBXNRDHUHUWTDU-UHFFFAOYSA-N	119.127	0.543	30	50	ACEA	in-vitro
N#CCN1CCC/C1=C\[N+](=O)[O-]	12343395	UUBCVVUIZRGQQU-VOTSOKGWSA-N	167.168	0.724	30	50	ACEA	
N#Cc1cnc2ccnn2c1N	100105024	XBKLUCYMMSKAEI-UHFFFAOYSA-N	159.152	0.183	30	50	ACEA	
Cc1cnccc1/C(N)=N/O	116323288	ZWXRHTAGWZBOIO-UHFFFAOYSA-N	151.169	0.485	30	50	ACEA	
C=CCO[C@@H](C)C(=O)O	26515295	NYNJMVZFPBGZPU-YFKPBYRVSA-N	130.143	0.662	30	50	ACEA	in-vitro
CC(C)[C@H](C#N)C=O	41045797	WBMMJHMFZQJKNC-ZCFIWIBFSA-N	111.144	0.981	30	50	ACEA	in-vitro
CCC#C[C@@H](C)O	2041080	IFCAMPHNVKBSTF-ZCFIWIBFSA-N	98.145	0.781	30	50	ACEA	
C/C(=N\Nc1ccccc1)C(N)=O	5494719	KJFWWZQUAYQLAF-YRNVUSSQSA-N	177.207	0.960	30	50	ACEA	
N#Cc1coc(C(=O)O)c1	95930086	YRLAJNQYJPKTAK-UHFFFAOYSA-N	137.094	0.849	30	50	ACEA	in-vitro
N#Cc1cc([N+](=O)[O-])c[nH]c1=O	12504769	HLQZJYLEGMYYBY-UHFFFAOYSA-N	165.108	0.155	30	50	ACEA	in-vitro
CCN(CC)C/C(N)=N/O	22010491	HZXULNVBFPVHLU-UHFFFAOYSA-N	145.206	0.075	30	50	ACEA	in-vitro
C=C(CC(=O)OC)C(=O)O	1728092	OIYTYGOUZOARSH-UHFFFAOYSA-N	144.126	0.190	30	50	ACEA	in-vitro
C#C[C@@](C)(CC)OC(N)=O	2040865	GXCDLJXPZVCHBX-ZETCQYMHSA-N	141.170	0.884	30	50	ACEA	
Cc1ccc(N=C(N)N)cc1	6522546	PKQYVFHRKFDVCH-UHFFFAOYSA-N	149.197	0.900	30	50	ACEA	in-vitro
Cc1nn2c(c1C#N)NCCC2	147504408	MJJWVOWKUGQVIW-UHFFFAOYSA-N	162.196	0.879	30	50	ACEA	
C=CCN1CCNCC1	19363026	ZWAQJGHGPPDZSF-UHFFFAOYSA-N	126.203	0.078	30	50	ACEA	in-vitro
N#C[C@@H]1CNCC(F)(F)C1	95698522	FYWZEBHENHNDAS-RXMQYKEDSA-N	146.140	0.755	30	50	ACEA	
C=CCNCC	1727828	PUUULGNNRPBVBA-UHFFFAOYSA-N	85.150	0.782	30	50	ACEA	in-vitro
SC1CCNCC1	5847841	JCRXSDBBPCPECQ-UHFFFAOYSA-N	117.217	0.668	30	50	ACEA	in-vitro
N#Cc1ccnc(NN)c1	19386787	PMRMKCHJLLVOQU-UHFFFAOYSA-N	134.142	0.239	30	50	ACEA	in-vitro
C#C[C@@]1(O)CCN(C)C[C@@H]1C	39404783	PNHQZPZHXOIOBF-DTWKUNHWSA-N	153.225	0.322	30	50	ACEA	
N/C(=N\O)c1ccccc1[N+](=O)[O-]	44731950	RZKNXPAYKMNEOU-UHFFFAOYSA-N	181.151	0.689	30	50	ACEA	
C1[C@@H]2O[C@@H]2[C@@H]2[C@@H]1[C@H]1C[C@H]2[C@H]2O[C@H]12	245189221	BQQUFAMSJAKLNB-BCRKNYCPSA-N	164.204	0.807	30	50	ACEA	
Cn1cc([N+](=O)[O-])c(C#N)n1	1097910	MVTSLZIUHFKPMJ-UHFFFAOYSA-N	152.113	0.200	30	50	ACEA	
O=CC1(n2cccn2)CC1	1857785307	GHXXUQSQMILPPO-UHFFFAOYSA-N	136.154	0.571	30	50	ACEA	
C#CCN1C[C@H]2C[C@H]2C1	306721183	HRUOHVGPRWBSAB-OCAPTIKFSA-N	121.183	0.571	30	50	ACEA	
O=C(O)/C(Cc1ccco1)=N\O	4802682	QJMVEKSNYKBZOC-VURMDHGXSA-N	169.136	0.737	30	50	ACEA	
N/C(=N\O)[C@H](O)c1ccccc1	5666518	GXYVISXLFBQBKH-SSDOTTSWSA-N	166.180	0.466	30	50	ACEA	
COc1cncc(N)c1C#N	35270320	VDKZMDHIFBJGQD-UHFFFAOYSA-N	149.153	0.544	30	50	ACEA	
N#C[C@H]1CC[C@H]1C(=O)O	87924744	IGBHPXFFSBIMKR-RFZPGFLSSA-N	125.127	0.621	30	50	ACEA	in-vitro
C=C[C@@H]1O[C@@H]2[C@H](O1)[C@H]1C[C@@H]2[C@H]2O[C@H]12	254294153	XCASRRBFHDBWLQ-SOOJLZOSSA-N	180.203	0.700	30	50	ACEA	
C=CCSc1n[nH]c(N)n1	2341236	PDICOVQLIAKCRF-UHFFFAOYSA-N	156.214	0.665	30	50	ACEA	
N/C(CN1CCCCC1)=N\O	5184983	FWFVZEXRAAFFEU-UHFFFAOYSA-N	157.217	0.219	30	50	ACEA	in-vitro
O=C(Cc1ccccc1)NO	16887669	FPOQLQZHRCEVOT-UHFFFAOYSA-N	151.165	0.735	30	50	ACEA	in-vitro
CC[C@H](C#N)n1cc(N)nn1	685952435	KZLAFSJMLPPWID-RXMQYKEDSA-N	151.173	0.335	30	50	ACEA	
CC#C[C@H](C)O	5158110	HJFRLXPEVRXBQZ-YFKPBYRVSA-N	84.118	0.391	30	50	ACEA	
CC(C)B1OCCNCCO1	169747863	ZUDZAAOFXMKZHD-UHFFFAOYSA-N	157.022	0.521	30	50	ACEA	in-vitro
CO[B-](OC)(OC)C(F)(F)F	195872573	HCOMRPQRKGBPBG-UHFFFAOYSA-N	172.919	0.966	30	50	ACEA	in-vitro
N#Cc1ccccc1S(N)(=O)=O	1431480	QZBOWJXHXLIMGD-UHFFFAOYSA-N	182.204	0.206	30	50	ACEA	
FC(F)(F)[C@H]1CO1	2532686	AQZRARFZZMGLHL-UWTATZPHSA-N	112.050	0.948	30	50	ACEA	in-vitro
COC(=O)CS	3860880	MKIJJIMOAABWGF-UHFFFAOYSA-N	106.146	0.089	30	50	ACEA	
C=CCC(=O)NC	39398539	LRSCEVQEEBMAHN-UHFFFAOYSA-N	99.133	0.309	30	50	ACEA	
C=CCB(OC)OC	196103445	IIOCRAPDKWAVQD-UHFFFAOYSA-N	113.953	0.953	30	50	ACEA	
N#Cc1cnn(C2(C(=O)O)CC2)c1	238697298	BEPPXAFWDQYQAE-UHFFFAOYSA-N	177.163	0.328	30	50	ACEA	
COC[C@@]1(C)O[C@H]1C#N	307050815	IDSPLYXNMRACTE-NTSWFWBYSA-N	127.143	0.314	30	50	ACEA	
CS(=O)(=O)OCC1CCOCC1	34491756	HJZXNSXKMBRTJZ-UHFFFAOYSA-N	194.252	0.389	30	50	ACEA	in-vitro
C=C(C)CNC(=O)NC(=O)CC#N	71774334	RWGAGVRFZSPKJN-UHFFFAOYSA-N	181.195	0.302	30	50	ACEA	
C=CC[C@H]1CCN1	168089386	MDJPQJBJEXXHBV-LURJTMIESA-N	97.161	0.924	30	50	ACEA	
N#Cc1cc[nH]c1	5426226	PCYWMDGJYQAMCR-UHFFFAOYSA-N	92.101	0.886	30	50	ACEA	in-vitro
COC(=O)C(C)(C)C=O	38292346	XFKYUMYFILZJGG-UHFFFAOYSA-N	130.143	0.385	30	50	ACEA	in-vitro
Cc1[nH]c(=S)nc(N)c1C#N	91695965	XHEDRVBBYBMMNI-UHFFFAOYSA-N	166.209	0.901	30	50	ACEA	
Cc1cc(O)n(CCC#N)n1	100207476	VYOXEVVXIIOLNU-UHFFFAOYSA-N	151.169	0.811	30	50	ACEA	in-vitro
CC1(C)CC[C@H](O)[C@@H]2O[C@H]21	146215666	WOBAWRKJLJNWCM-LYFYHCNISA-N	142.198	0.935	30	50	ACEA	
C#C[C@]1(O)[C@@H](C)CN(C)C[C@H]1C	239562932	MEUPVUHDKKWHNM-ILWJIGKKSA-N	167.252	0.568	30	50	ACEA	
N#CCCn1ccnc1	2387555	XEQIISVRKIKCLQ-UHFFFAOYSA-N	121.143	0.797	30	50	ACEA	in-vitro
CSc1n[nH]c(N)c1C#N	4992715	IUVUVQGOSHLPJV-UHFFFAOYSA-N	154.198	0.585	30	50	ACEA	in-vitro
CNC(C)(C)/C(C)=N/O	33459520	ZNYAYGFZHXQCMX-VMPITWQZSA-N	130.191	0.835	30	50	ACEA	in-vitro
C#Cc1ccnc(C#N)c1	238005708	ZIHYBGYABJUIDU-UHFFFAOYSA-N	128.134	0.935	30	50	ACEA	
C=CC[C@H](C(=O)O)N(C)C	113893619	BBNCGVJMVZHEFU-ZCFIWIBFSA-N	143.186	0.577	30	50	ACEA	
CC1(C)OC[C@@H]2O[C@@H]2CO1	38233945	GEKNCWQQNMEIMS-OLQVQODUSA-N	144.170	0.537	30	50	ACEA	
O=C1CN[C@H](S)S1	71765655	HIWNUSLCCKYJSX-GSVOUGTGSA-N	135.213	0.063	30	50	ACEA	
C#Cc1nccnc1OC	72265967	NJGQRPOFUHPQLU-UHFFFAOYSA-N	134.138	0.467	30	50	ACEA	in-vitro
CCOC(=O)/C(Cl)=N\O	100009131	UXOLDCOJRAMLTQ-ZZXKWVIFSA-N	151.549	0.576	30	50	ACEA	
C1[C@@H]2O[C@H]2[C@@H]2[C@@H]3C[C@@H]([C@@H]4O[C@H]34)[C@@H]12	169341745	BQQUFAMSJAKLNB-WEUZSKTRSA-N	164.204	0.807	30	50	ACEA	
C1[C@@H]2O[C@@H]2[C@@H]2[C@@H]1[C@H]1C[C@H]2[C@H]2O[C@@H]12	245189222	BQQUFAMSJAKLNB-QEZQOHNYSA-N	164.204	0.807	30	50	ACEA	
OCCCCS	4501370	NEJMTSWXTZREOC-UHFFFAOYSA-N	106.190	0.689	30	50	ACEA	
N/C(=N\O)c1ccc(N)cc1	12647936	CNFNMMJKXWOLPY-UHFFFAOYSA-N	151.169	0.363	30	50	ACEA	in-vitro
CC1(C)OC(C)(C)C(=N\O)/C1=N/N	18043366	VRDJHWPWOGKRMU-IEESQIRDSA-N	185.227	0.719	30	50	ACEA	
N#Cc1ccncc1O	39349073	WHPBWFPVRFLVMZ-UHFFFAOYSA-N	120.111	0.659	30	50	ACEA	in-vitro
CO[B-](OC)(OC)c1nccs1	169747705	RVDHECBMMNTJFP-UHFFFAOYSA-N	188.037	0.228	30	50	ACEA	
CC(=O)C1=C(C)NC(=O)[C@H]1CC(=O)O	5191582	OQNGSPJQFGPEJW-LURJTMIESA-N	197.190	0.070	30	50	ACEA	in-vitro
C=CCNc1nc(OC)nc(OC)n1	2489954	AAFBFEVZXLLFHZ-UHFFFAOYSA-N	196.210	0.487	30	50	ACEA	
N#Cc1cc(Br)cn1N	91297534	QSDCGMIUSPOHMC-UHFFFAOYSA-N	186.012	0.836	30	50	ACEA	
COC1(C=O)CCC1	139721757	GRNDOCRMBKCXOA-UHFFFAOYSA-N	114.144	0.754	30	50	ACEA	in-vitro
C#Cc1cccc2c1C(=O)NC2=O	140087270	SFOPWTGIYVGTRL-UHFFFAOYSA-N	171.155	0.552	30	50	ACEA	
N#C[C@@]1(CO)CC12CCNCC2	261043483	DEFSEEQXSODAPT-SECBINFHSA-N	166.224	0.262	30	50	ACEA	
N#C[C@@H]1C(=O)NC(=O)C2=C1CCC2	526059765	AXDRYXZZZQHYSW-ZETCQYMHSA-N	176.175	0.263	30	50	ACEA	
N#Cc1cc(N)ccc1O	331906	CKAOIPFLGXRQSV-UHFFFAOYSA-N	134.138	0.846	30	50	ACEA	in-vitro
Cc1n[nH]c(CC#N)n1	16249007	JPJXXDXAJJOQOX-UHFFFAOYSA-N	122.131	0.179	30	50	ACEA	in-vitro
COC(=O)c1ccc(N)cc1C#N	199822681	NUXNORSXWRMRPH-UHFFFAOYSA-N	176.175	0.927	30	50	ACEA	in-vitro
C#Cc1cc(N)c(C#C)cc1N	238606322	VBLDDPRXGITDQU-UHFFFAOYSA-N	156.188	0.814	30	50	ACEA	
CC(=O)N1CCSC[C@@H]1C#N	259771116	AIDWVBZVZROJIL-ZETCQYMHSA-N	170.237	0.474	30	50	ACEA	
C#CC[C@@H](O)CC	1765496	AJYGRAORQSCNED-LURJTMIESA-N	98.145	0.781	30	50	ACEA	
COc1cncc(C#N)c1N	35270503	MPQVJUVEJGVQPN-UHFFFAOYSA-N	149.153	0.544	30	50	ACEA	
CCOC[C@H]1CO1	1696824	HQCSZRIVJVOYSU-YFKPBYRVSA-N	102.133	0.422	30	50	ACEA	in-vitro
CCOC(=O)[C@H]1C[C@H]1C#N	1728349	ABSAAQSCUQHJOC-WDSKDSINSA-N	139.154	0.709	30	50	ACEA	in-vitro
COC(=O)C1(CC=O)CCOCC1	146133548	IFMJSVLIKKIDEB-UHFFFAOYSA-N	186.207	0.545	30	50	ACEA	
CC#CC(=O)Nc1cc(C(=O)O)[nH]n1	232638484	QWZPIGCQQPFPIN-UHFFFAOYSA-N	193.162	0.070	30	50	ACEA	
N#CCNC(=O)Cc1ccc(C#N)cc1	334139693	BBSDZRKIJRVNMO-UHFFFAOYSA-N	199.213	0.741	30	50	ACEA	
C=C1CNC(=NCCOC(C)C)NC1	1776004010	KHORAAUDMCBZMS-UHFFFAOYSA-N	197.282	0.516	30	50	ACEA	
C=CCN(C=O)CC=C	394527	CVVVRVRQWUMYNX-UHFFFAOYSA-N	125.171	0.817	30	50	ACEA	in-vitro
CCOC(=O)CNC1(C#N)CCCC1	20177845	KWHSAQSGIAYREQ-UHFFFAOYSA-N	196.250	0.975	30	50	ACEA	
C=CCN1CC[C@@H](CO)C1	29865894	YBRJLPHATQNWJL-MRVPVSSYSA-N	141.214	0.487	30	50	ACEA	in-vitro
Nc1nonc1C(Cl)=NO	254393726	LVNWHKAEEDWAGF-UHFFFAOYSA-N	162.536	0.026	30	50	ACEA	
C#C[C@]1(C)CCCN1CC(=O)O	725328079	WHPPTZCRBVHPOD-SECBINFHSA-N	167.208	0.559	30	50	ACEA	
CC(F)(F)Cn1cc(C#N)c(N)n1	1772715761	JQNXOIGNTMSCBX-UHFFFAOYSA-N	186.165	0.992	30	50	ACEA	
Cc1cc2ncc(C#N)c(N)n2n1	1094428	ATXOXIDCIBXBCS-UHFFFAOYSA-N	173.179	0.492	30	50	ACEA	in-vitro
C=CCNCC=C	1577263	DYUWTXWIYMHBQS-UHFFFAOYSA-N	97.161	0.948	30	50	ACEA	in-vitro
CC1=C(O)C(=O)CO1	84397744	DLVYTANECMRFGX-UHFFFAOYSA-N	114.100	0.375	30	50	ACEA	endogenous,in-man
C=C[C@H](C)C(=O)O	4521668	GQWNPIKWYPQUPI-BYPYZUCNSA-N	100.117	0.893	30	50	ACEA	
COC(=O)[C@@H]1C(=O)C=C(O)C[C@H]1C	95857876	LERVJUHEEFGWMW-XRGYYRRGSA-N	184.191	0.826	30	50	ACEA	
CC(=O)/C(=N\O)c1ccccn1	100191433	NEQMJYRELXINBD-CSKARUKUSA-N	164.164	0.849	30	50	ACEA	
CS(=O)(=O)C1(C=O)CCC1	217750110	OBCQIKFCYDFGAV-UHFFFAOYSA-N	162.210	0.153	30	50	ACEA	
N#CCC(=O)N1CCCCO1	307266116	ZINXIPZSSZUWLQ-UHFFFAOYSA-N	154.169	0.454	30	50	ACEA	
C=CCOc1c(C)c(C(=O)O)nn1C	45929961	SQQJSUPHKPECEN-UHFFFAOYSA-N	196.206	0.992	30	50	ACEA	in-vitro
CCOC(=O)C#CC(=O)OCC	1694847	STRNXFOUBFLVIN-UHFFFAOYSA-N	170.164	0.116	30	50	ACEA	in-vitro
Cn1nccc1CC#N	12398528	PYXBEBZQSMLHTC-UHFFFAOYSA-N	121.143	0.486	30	50	ACEA	in-vitro
N#Cc1ccc(C=O)cn1	39051601	ZYOAZOZQOTWMEE-UHFFFAOYSA-N	132.122	0.766	30	50	ACEA	
CS(=O)(=O)c1ccccc1C#N	42684208	SLNZDFDPYBTIHA-UHFFFAOYSA-N	181.216	0.962	30	50	ACEA	in-vitro
C1C[C@@H]2O[C@H]2C1	100004074	GJEZBVHHZQAEDB-WHFBIAKZSA-N	84.118	0.938	30	50	ACEA	in-vitro
C1CO[C@@H](C[C@@H]2CO2)C1	115688387	GEHIJNAWSPXUSJ-RNFRBKRXSA-N	128.171	0.954	30	50	ACEA	
Cc1cnncc1C#N	259897976	XCFOHKHKFABYDC-UHFFFAOYSA-N	119.127	0.657	30	50	ACEA	
O=C[C@H]1[C@H]2COCC[C@H]21	1857778140	GPSFQOOKZONXJA-XVMARJQXSA-N	126.155	0.468	30	50	ACEA	
C[C@@H](C#N)NC(=O)COC(F)F	308161485	RLJDKSSFDZLQKA-BYPYZUCNSA-N	178.138	0.254	30	50	ACEA	
CCOC(=O)c1cnn(C[C@H]2CO2)c1	958527966	IFKHINKYEGSLEW-QMMMGPOBSA-N	196.206	0.459	30	50	ACEA	
C[C@@H]1OS(=O)O[C@H]1C	1687465	SAPINXZHMGNTEC-IMJSIDKUSA-N	136.172	0.389	30	50	ACEA	
CC(C)(S)C(=O)O	5298693	JTMBCYAUSCBSEY-UHFFFAOYSA-N	120.173	0.779	30	50	ACEA	in-vitro
O=C[C@@H]1COC2CC1C2	1857781465	WCHFKPXSNPKIPH-YURFNIAASA-N	126.155	0.610	30	50	ACEA	
N#CCCN1CCCC1=O	4522682	DJTLPNRULHJYAC-UHFFFAOYSA-N	138.170	0.522	30	50	ACEA	in-vitro
COCCOCCOC[C@H]1CO1	38865431	DQBPICZFQWJEKL-QMMMGPOBSA-N	176.212	0.065	30	50	ACEA	
N#Cc1ccc(N)cn1	403997	IFOXWHQFTSCNQB-UHFFFAOYSA-N	119.127	0.535	30	50	ACEA	
N/C(=N\O)c1ccccc1F	6251708	UQVCPKNHQRKCGJ-UHFFFAOYSA-N	154.144	0.920	30	50	ACEA	in-vitro
C#CCN(C)C	19798470	ILBIXZPOMJFOJP-UHFFFAOYSA-N	83.134	0.181	30	50	ACEA	in-vitro
C=CCCCN	32182223	UVBBCQLPTZEDHT-UHFFFAOYSA-N	85.150	0.911	30	50	ACEA	in-vitro
Cc1cnc(C#N)c(C#N)n1	337842	RHYUBLSWHDYKAO-UHFFFAOYSA-N	144.137	0.528	30	50	ACEA	in-vitro
C1O[C@H]1[C@@H]1CC[C@@H]2O[C@@H]2C1	3982467	OECTYKWYRCHAKR-ULAWRXDQSA-N	140.182	0.953	30	50	ACEA	in-vitro
CC[C@@H](C)NC(=O)CC#N	5922273	RUUYCRFHVMJFJC-ZCFIWIBFSA-N	140.186	0.815	30	50	ACEA	
Cc1cc(C(=O)O)cnc1C#N	259617516	FAMBJGGXXNEVAR-UHFFFAOYSA-N	162.148	0.960	30	50	ACEA	
O=C1CCC2=C(CCCC2=O)N1	1399612	KNRFNTVMEIIKEB-UHFFFAOYSA-N	165.192	0.904	30	50	ACEA	in-vitro
C[C@H](COC[C@@H]1CO1)OC[C@@H]1CO1	2575712	HDPLHDGYGLENEI-IWSPIJDZSA-N	188.223	0.206	30	50	ACEA	
N#CCCN1CCC[C@@H](C(=O)O)C1	31945983	JOUYDRHYQGADPO-MRVPVSSYSA-N	182.223	0.697	30	50	ACEA	
O=C1C=C[C@H]2C[C@H]1C=CC2=O	100020246	FEKKORHLKPVNDZ-KNVOCYPGSA-N	148.161	0.887	30	50	ACEA	
O=C[C@@H]1C[C@@]12CCOC2	211631015	XTKMNWFNYKEXLN-NKWVEPMBSA-N	126.155	0.612	30	50	ACEA	
CCOC(=O)c1n[nH]c(CC#N)n1	1535639581	QCOCBASJZWLQAJ-UHFFFAOYSA-N	180.167	0.047	30	50	ACEA	
C#CCCCCO	1845543	GOQJMMHTSOQIEI-UHFFFAOYSA-N	98.145	0.782	30	50	ACEA	in-vitro
C#C[C@@H](C)O	2038978	GKPOMITUDGXOSB-SCSAIBSYSA-N	70.091	0.000	30	50	ACEA	in-vitro
C[C@H](C#N)n1cccc(N)c1=O	218183809	JRIJTTWUKAZEOL-ZCFIWIBFSA-N	163.180	0.515	30	50	ACEA	
CC(=O)[C@@H]1C[C@@H]1C#N	238168575	XZVBXESTSCGHAN-RITPCOANSA-N	109.128	0.735	30	50	ACEA	
N#CCNC(=O)[C@H]1CCC[C@@H](O)C1	306709914	MCWJYQZFFIOKOP-JGVFFNPUSA-N	182.223	0.177	30	50	ACEA	
C=CCN1CCOCC1	20230324	SUSANAYXICMXBL-UHFFFAOYSA-N	127.187	0.505	30	50	ACEA	in-vitro
N#Cc1cocn1	36533545	UEEBKQWDBWDPKD-UHFFFAOYSA-N	94.073	0.546	30	50	ACEA	in-vitro
NC(N)=Nc1cc(F)cc(F)c1	52091879	UUUFHPHWWSTWSR-UHFFFAOYSA-N	171.150	0.870	30	50	ACEA	
N#Cc1ccc(F)nn1	72194107	NTDISTIQLNPEDF-UHFFFAOYSA-N	123.090	0.487	30	50	ACEA	in-vitro
C=C(CC(=O)O)C(=O)OC	5669507	KBFJHOCTSIMQKL-UHFFFAOYSA-N	144.126	0.190	30	50	ACEA	in-vitro
CN1CCN(CCCC#N)CC1	19480008	KFHQJFCEGVTMSZ-UHFFFAOYSA-N	167.256	0.538	30	50	ACEA	in-vitro
C[C@@H](O)C#CC(=O)OC(C)(C)C	238411560	RMRTUWJPAWOQDS-SSDOTTSWSA-N	170.208	0.712	30	50	ACEA	
N#CCc1ccncc1N	238607734	QJKPDFFHXLGLPQ-UHFFFAOYSA-N	133.154	0.730	30	50	ACEA	
CCOC(=O)c1c(N)c(C#N)cn1C	481842	LXXYJUNJQOUNHJ-UHFFFAOYSA-N	193.206	0.656	30	50	ACEA	in-vitro
C=C[C@@H]1C[C@@H]1C(=O)NC	45071047	SDROJXMEJNDSDJ-RITPCOANSA-N	125.171	0.555	30	50	ACEA	
C=CCOC(=O)C=C	1577261	QTECDUFMBMSHKR-UHFFFAOYSA-N	112.128	0.902	30	50	ACEA	in-vitro
CC1(C)OC[C@H](C=O)O1	2562285	YSGPYVWACGYQDJ-YFKPBYRVSA-N	130.143	0.337	30	50	ACEA	in-vitro
CNc1ncc(C#N)cn1	21953250	MCZXXEZSKWAWME-UHFFFAOYSA-N	134.142	0.390	30	50	ACEA	in-vitro
N#Cc1ccc(F)c(C#N)n1	1857784731	CRMVZYMHESSGFQ-UHFFFAOYSA-N	147.112	0.964	30	50	ACEA	
CCOC(=O)C(C)(C)[N+](=O)[O-]	1666935	OZMLDSDNKWEGMX-UHFFFAOYSA-N	161.157	0.605	30	50	ACEA	
C=CCNC(=O)c1ccncc1	3164702	IMCCMRAPZAYTMJ-UHFFFAOYSA-N	162.192	0.997	30	50	ACEA	
N#Cc1cccn1N	34060317	UEMNUBZZTWYSEI-UHFFFAOYSA-N	107.116	0.074	30	50	ACEA	in-vitro
N#C[C@H]1C[C@@H](N)C1	307634488	PZADMZULTQOXJY-SYDPRGILSA-N	96.133	0.247	30	50	ACEA	
C#CCN(C[C@H]1CCCO1)C(=O)C=C	1875389762	HBYZQUFOBNMJAL-SNVBAGLBSA-N	193.246	0.813	30	50	ACEA	
CNS(=O)(=O)c1ccc(C#N)cc1	10215391	MLRQHFCCAKIMIK-UHFFFAOYSA-N	196.231	0.466	30	50	ACEA	
C=CCOCCC(=O)O	2579170	LBJZZFXUVYHXPH-UHFFFAOYSA-N	130.143	0.664	30	50	ACEA	in-vitro
CCOC(=O)[C@@H]1CCC(=O)[C@@H]1C#N	98213365	YLVQXWNYGDZDQP-RNFRBKRXSA-N	181.191	0.668	30	50	ACEA	in-vitro
COC(=O)c1ccc(/C=N/N)cc1	215055521	XLPHCRJDNQINRQ-IZZDOVSWSA-N	178.191	0.766	30	50	ACEA	
C[C@@H](O)CC#CCN1CCN(C)CC1	22859315	WYUOBWBUWMTIBT-LLVKDONJSA-N	196.294	0.008	30	50	ACEA	
Cc1nc(N)nc(C)c1C#N	34159981	ANGZOXLMUQBFLW-UHFFFAOYSA-N	148.169	0.547	30	50	ACEA	
CC1(C)OC[C@@H]2O[C@H]2CO1	91307025	GEKNCWQQNMEIMS-WDSKDSINSA-N	144.170	0.537	30	50	ACEA	
C1[C@@H]2O[C@@H]2[C@H]2[C@@H]3C[C@@H]([C@@H]4O[C@H]43)[C@H]12	257354844	BQQUFAMSJAKLNB-KTAYFMQGSA-N	164.204	0.807	30	50	ACEA	
O=C(O)C#C[C@H]1CCCNC1	258294533	UFULPZWRAKBPGS-SSDOTTSWSA-N	153.181	0.074	30	50	ACEA	
COC(=O)c1ccc(C=NN)cc1	308280183	XLPHCRJDNQINRQ-UHFFFAOYSA-N	178.191	0.766	30	50	ACEA	
N#C[C@@H]1CNCC12CC(C(=O)O)C2	685944832	BLMGNDGADNHVHS-KDIYEYIXSA-N	180.207	0.210	30	50	ACEA	
N#Cc1ccccc1C[C@@H](N)C(=O)O	2385768	OCDHPLVCNWBKJN-SECBINFHSA-N	190.202	0.513	30	50	ACEA	in-vitro
CCOC(=O)[C@@H](C#N)C(C)=O	5224414	NWOKVFOTWMZMHL-LURJTMIESA-N	155.153	0.278	30	50	ACEA	in-vitro
C[C@@H](N)c1ccnc(C#N)c1	238803125	NCFVDSNHNTXAPH-ZCFIWIBFSA-N	147.181	0.973	30	50	ACEA	
CS(=O)(=O)N/N=C/c1ccco1	436673	IDWNNVAXMBTCJK-FNORWQNLSA-N	188.208	0.163	30	50	ACEA	
CCCC=O	1529195	ZTQSAGDEMFDKMZ-UHFFFAOYSA-N	72.107	0.985	30	50	ACEA	endogenous,in-man
C=C(C)C(=O)OC	1680392	VVQNEPGJFQJSBK-UHFFFAOYSA-N	100.117	0.736	30	50	ACEA	endogenous,in-man
O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C(=O)N1O	12362936	ZUSSTQCWRDLYJA-XZBKPIIZSA-N	179.175	0.183	30	50	ACEA	
COc1ccc(/C(N)=N\O)c(OC)c1	18062306	HYELDGUNYOPEMH-UHFFFAOYSA-N	196.206	0.798	30	50	ACEA	
CCOC(=O)/C(=N\O)C(F)(F)F	100097768	WFQNJACLNVYAIK-YCRREMRBSA-N	185.101	0.942	30	50	ACEA	
C=CC(=O)N1CCSC[C@H]1C#N	952879685	KSTYLZCNJYTDEC-SSDOTTSWSA-N	182.248	0.640	30	50	ACEA	
C#C[C@@H]1CCCN1C	140686597	HRYWNBGSIQAWKD-SSDOTTSWSA-N	109.172	0.714	30	50	ACEA	
N#Cc1ccc(O)cn1	14984854	YUEKWNYGXNDQRO-UHFFFAOYSA-N	120.111	0.659	30	50	ACEA	
N#Cc1ncc(C#CCO)cc1F	66054274	HPXMDUOFALQRHH-UHFFFAOYSA-N	176.150	0.436	30	50	ACEA	in-vitro
COC1=CC(=O)C=C(OC)C1=O	137119	OLBNOBQOQZRLMP-UHFFFAOYSA-N	168.148	0.199	30	50	ACEA	endogenous,in-man
O=S1(=O)CCCCO1	1697391	MHYFEEDKONKGEB-UHFFFAOYSA-N	136.172	0.127	30	50	ACEA	in-vitro
C=CCN1C[C@H](F)C[C@H]1C(N)=O	307413289	TZZYPWSNRQKRBM-RQJHMYQMSA-N	172.203	0.070	30	50	ACEA	
N#CCC(C#N)CC#N	14679823	MNAMONWYCZEPTE-UHFFFAOYSA-N	119.127	0.954	30	50	ACEA	in-vitro
N#Cc1cncc(N)c1	21984988	VGGLPUFUWXSMFB-UHFFFAOYSA-N	119.127	0.535	30	50	ACEA	in-vitro
C#CC(=O)OCC	1690295	FMVJYQGSRWVMQV-UHFFFAOYSA-N	98.101	0.183	30	50	ACEA	in-vitro
Cn1ncc(C#N)c1Cl	34214169	ALYKYQFBPPPPMI-UHFFFAOYSA-N	141.561	0.945	30	50	ACEA	in-vitro
CN(C)/C=C1\COCCC1=O	39618194	UVSOQLUKPLSKOC-FNORWQNLSA-N	155.197	0.421	30	50	ACEA	
N/N=C(/N)c1ccncc1Cl	85704984	VOBBZYHEKYMBGR-UHFFFAOYSA-N	170.603	0.314	30	50	ACEA	
C#CCN(CC)CC	19798468	JZJXKEWVUBVOEH-UHFFFAOYSA-N	111.188	0.961	30	50	ACEA	
OCOCC#C[C@@H](O)c1ccccc1	22782532	OKQHHCRYUKHIHW-LLVKDONJSA-N	192.214	0.690	30	50	ACEA	
N#Cc1ncc(Cl)nc1N	34611874	FSVRTOKNIQGMQP-UHFFFAOYSA-N	154.560	0.584	30	50	ACEA	in-vitro
O=C[C@H]1N[C@@H]1c1ccccc1	57990017	ROCQNVNJGDESAQ-RKDXNWHRSA-N	147.177	0.898	30	50	ACEA	
C[C@@H](C#N)C(=O)O	1607210	JDEFPFLTCXIVDH-VKHMYHEASA-N	99.089	0.231	30	50	ACEA	
C=C(C)C(=O)OCCOCCOC	2522779	DAVVKEZTUOGEAK-UHFFFAOYSA-N	188.223	0.769	30	50	ACEA	in-vitro
N#Cc1cc[nH]c(=O)c1	12471987	QCOIIYBOBZFBJE-UHFFFAOYSA-N	120.111	0.247	30	50	ACEA	in-vitro
CC(=O)/C=N/O	14620046	OVGLVOLWBBGQHS-DUXPYHPUSA-N	87.078	0.035	30	50	ACEA	in-vitro
C=CC[C@@H](NC(C)=O)C(=O)O	399836	QTNLDKHXFVSKCF-ZCFIWIBFSA-N	157.169	0.152	30	50	ACEA	in-vitro
CCNC(=O)CC#N	3157711	VARXTXAOJGBDDV-UHFFFAOYSA-N	112.132	0.036	30	50	ACEA	in-vitro
N#C[C@@H]1CCC[C@H](C#N)N1	12363036	YIUPHEPARZCBPW-KNVOCYPGSA-N	135.170	0.544	30	50	ACEA	
C[C@@H](C#N)N(C)C	19935086	GQJKKKULUSFWSC-YFKPBYRVSA-N	98.149	0.460	30	50	ACEA	
N#C[C@@H]1CNCC12CCC2	575415011	HCOHKVUTXVNCIZ-SSDOTTSWSA-N	136.198	0.900	30	50	ACEA	
C=C[C@H](C)CO	2539288	NVGOATMUHKIQQG-YFKPBYRVSA-N	86.134	0.801	30	50	ACEA	
COc1c(Cl)c[nH]c(=O)c1C#N	21985507	NSFMNXCAJNVYKF-UHFFFAOYSA-N	184.582	0.909	30	50	ACEA	in-vitro
C=CC[C@]1(O)CCOC1	86712655	GLLGVEJFPXHOOS-ZETCQYMHSA-N	128.171	0.714	30	50	ACEA	
O=C(O)C#CC1CCNCC1	258015584	BHTKAKQCKHWUCH-UHFFFAOYSA-N	153.181	0.074	30	50	ACEA	
C=C1CC[C@@H]1N	1775955995	FSCYIRALRRUZFD-YFKPBYRVSA-N	83.134	0.664	30	50	ACEA	
N#CCn1nc2ccccc2n1	5949229	ZVFQELVCIAQWTE-UHFFFAOYSA-N	158.164	0.955	30	50	ACEA	
CN(C)c1oc(CO)nc1C#N	585139447	ZHYYFZUZKRMNTF-UHFFFAOYSA-N	167.168	0.105	30	50	ACEA	
C1C[C@H]2O[C@H]2CO1	36306278	XGDSKVZBNGTARC-UHNVWZDZSA-N	100.117	0.174	30	50	ACEA	in-vitro
COc1cc(C#N)c(OC)c(OC)n1	78494334	QLFRGCBMTMLNDN-UHFFFAOYSA-N	194.190	0.979	30	50	ACEA	in-vitro
C#CCNC(=O)c1ccc(C#N)cc1	5112376	PQNZTIVSDYFQDD-UHFFFAOYSA-N	184.198	0.921	30	50	ACEA	
CC1C/C(=N/O)C(=O)/C(=N\O)C1	37631586	HUKXOIPGWAAUJI-VVRUXRSYSA-N	170.168	0.646	30	50	ACEA	
N#C/N=C(\N)C1CC1	58836584	YMNZYWAFGJXJIV-UHFFFAOYSA-N	109.132	0.235	30	50	ACEA	
C#CC1(C)COC1	91301345	MFMBEVUFBLJCBC-UHFFFAOYSA-N	96.129	0.656	30	50	ACEA	in-vitro
O=CC(C=O)c1ccncc1	100000516	RYYVVCNGQOENKM-UHFFFAOYSA-N	149.149	0.563	30	50	ACEA	in-vitro
O=C1c2ccccc2C(=O)N1O	98179	CFMZSMGAMPBRBE-UHFFFAOYSA-N	163.132	0.672	30	50	ACEA	
CN(C)/N=C(\C=O)c1ccc(C=O)o1	6176752	CPBDLQLRQNZDNG-CSKARUKUSA-N	194.190	0.557	30	50	ACEA	
C/C(CO/N=[N+](\O)C[C@H](C)O)=N\O	225294767	BIHWTTOVILLXER-YXXZKMSWSA-O	192.195	0.003	30	50	ACEA	
C=CCNC(=O)NCC=C	1674804	QRWVOJLTHSRPOA-UHFFFAOYSA-N	140.186	0.658	30	50	ACEA	in-vitro
C#COCC	1850917	WMYNMYVRWWCRPS-UHFFFAOYSA-N	70.091	0.614	30	50	ACEA	in-vitro
COC(=O)C1=CC(=O)CC1	39087238	NLUBENDJJYCAGP-UHFFFAOYSA-N	140.138	0.449	30	50	ACEA	in-vitro
C[C@@H]1C[C@@H](OS(C)(=O)=O)CCO1	166206282	MADASEHUCLKZHJ-RQJHMYQMSA-N	194.252	0.530	30	50	ACEA	
N#Cc1ccc(S(=O)(=O)O)cc1	3122109	SLBRSTXWIBNAOM-UHFFFAOYSA-N	183.188	0.805	30	50	ACEA	
N#CCC1(CO)CC1	16125367	WYOMLUMUVAPMKE-UHFFFAOYSA-N	111.144	0.673	30	50	ACEA	
C#Cc1ccc(C#N)nc1	72265857	KCFUVIOOBLULNJ-UHFFFAOYSA-N	128.134	0.935	30	50	ACEA	in-vitro
C#CC[C@@]1(C(=O)OC)CCCCN1	642846022	DANRTVVPKXIKJW-JTQLQIEISA-N	181.235	0.695	30	50	ACEA	
CC#CC(=O)N(C)Cc1cncn1C	1875367876	VNHKQAZAMBJLDQ-UHFFFAOYSA-N	191.234	0.402	30	50	ACEA	
C=CC(=O)N(CCO)C1(C#N)CCC1	1875305811	IVWTWNROBZNSLS-UHFFFAOYSA-N	194.234	0.440	30	50	ACEA	
O=C1[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C(=O)N1O	100450532	ZUSSTQCWRDLYJA-ZTYPAOSTSA-N	179.175	0.183	30	50	ACEA	in-vitro
Cc1ncc(CC#N)cn1	146790277	HLLIGPMLEFXSPO-UHFFFAOYSA-N	133.154	0.851	30	50	ACEA	
CN(/N=C/c1ccccc1)C(=N)N	1577941	DEPZCMWLTYRWQG-KPKJPENVSA-N	176.223	0.846	30	50	ACEA	
COC1=CC(=O)C(OC)=CC1=O	1603364	RMMPZDDLWLALLJ-UHFFFAOYSA-N	168.148	0.199	30	50	ACEA	endogenous,world
N#Cc1ccc(C[C@@H](N)C(=O)O)cc1	4240191	KWIPUXXIFQQMKN-SECBINFHSA-N	190.202	0.513	30	50	ACEA	in-vitro
CC1(C=O)CC2(C1)OCCO2	1857781492	YOCSNHABVSGGEU-UHFFFAOYSA-N	156.181	0.729	30	50	ACEA	
C=C1CCNCC1	33823113	LPKIGDXRQSIQBA-UHFFFAOYSA-N	97.161	0.926	30	50	ACEA	
N/C(=N/O)c1ccc(/C=N\O)cc1	101789578	VSSRMISGFCHEFY-YHYXMXQVSA-N	179.179	0.589	30	50	ACEA	
CC#CCN(C)Cc1cnon1	852094635	MKOICNLSWFJZSA-UHFFFAOYSA-N	165.196	0.525	30	50	ACEA	
N#CCC(=O)NCc1ccccn1	92028	FAJRBOZBEUZSRG-UHFFFAOYSA-N	175.191	0.611	30	50	ACEA	in-vitro
C=CC(=O)N1CCSC[C@@H]1C#N	952879692	KSTYLZCNJYTDEC-ZETCQYMHSA-N	182.248	0.640	30	50	ACEA	
O=C1ON=C(c2ccccc2)/C1=N/O	95629529	WIHOWDUPQDKFQB-NTMALXAHSA-N	190.158	0.778	30	50	ACEA	
CC/C=N\O	100162432	IFDZZSXEPSSHNC-ARJAWSKDSA-N	73.095	0.856	30	50	ACEA	in-vitro
CO[C@@H]1CN(C(=O)CC#N)CC[C@@H]1C	221264176	PGMPFVLLWRDITK-DTWKUNHWSA-N	196.250	0.783	30	50	ACEA	
CC(=O)[C@H]1C[C@@H]1C#N	238080784	XZVBXESTSCGHAN-PHDIDXHHSA-N	109.128	0.735	30	50	ACEA	
O=C(O)C#CC1(O)CCCCC1	4343264	FKWVRMMNSOVDDM-UHFFFAOYSA-N	168.192	0.770	30	50	ACEA	
CC(C)C[C@H](N)C#N	13549171	ROAHGHLLRAUFEQ-LURJTMIESA-N	112.176	0.883	30	50	ACEA	in-vitro
C/C(CO/N=[N+](\O)C[C@@H](C)O)=N\O	225294800	BIHWTTOVILLXER-LUFONEFESA-O	192.195	0.003	30	50	ACEA	
C1[C@H]2C[C@]3(CO3)[C@H]1[C@H]1O[C@H]21	245309767	GEIDOFPJIIHSCE-WCMLQCRESA-N	138.166	0.563	30	50	ACEA	
C=CCNC(N)=S	3875768	HTKFORQRBXIQHD-UHFFFAOYSA-N	116.189	0.006	30	50	ACEA	world
N#CCCNCCN1CCCC1=O	4989781	HGZOYFLXLKNJHY-UHFFFAOYSA-N	181.239	0.112	30	50	ACEA	
N#Cc1ccc(N)c(C(=O)O)c1	82046816	HQNZNIJPAYTWJK-UHFFFAOYSA-N	162.148	0.839	30	50	ACEA	in-vitro
COC1(OC)CC(C=O)C1	142554155	CYBIWBIFKAUICM-UHFFFAOYSA-N	144.170	0.584	30	50	ACEA	
C#Cc1nc(OC)cc(OC)n1	1857779884	WHYJMPNVSRFLNT-UHFFFAOYSA-N	164.164	0.475	30	50	ACEA	
N#Cc1ccc(N2CCNCC2)cc1	169232	DJJNYEXRPRQXPD-UHFFFAOYSA-N	187.246	0.968	30	50	ACEA	in-vitro
CCOC(=O)[C@H]1CCC[N+]1(C)C	5717634	DYEAYLYVJSBXII-MRVPVSSYSA-N	172.248	0.788	30	50	ACEA	
COc1ccc2c(c1)N(O)C(=O)CO2	5733887	CBWDZYHWPNHURY-UHFFFAOYSA-N	195.174	0.810	30	50	ACEA	
N/C(=N/O)c1ccc2c(c1)OCO2	12339728	GZXSHCHKXXMZQP-UHFFFAOYSA-N	180.163	0.510	30	50	ACEA	in-vitro
CC1(C)O[C@@H]2C=C[C@H]3O[C@H]3[C@@H]2O1	25720846	GAUDXMCZQNKKEF-WCTZXXKLSA-N	168.192	0.844	30	50	ACEA	
O=C1C=CC(=O)[C@H]2[C@@H]1[C@H]1C[C@H]2[C@@H]2O[C@H]21	229858074	RILVRZHFTNIDIC-ZNHJGQKASA-N	190.198	0.344	30	50	ACEA	
C=CC[C@H](C)n1ncc(N)n1	685952335	GNTVLSMJNCAOLB-LURJTMIESA-N	152.201	0.997	30	50	ACEA	
CN1CCN(C)C1=NCC(C)(C)C#N	1776004807	YAJMBCVQKJRQOP-UHFFFAOYSA-N	194.282	0.769	30	50	ACEA	
N#Cc1ccc(NN)nc1	20285773	KPBJKEHFILEPQO-UHFFFAOYSA-N	134.142	0.239	30	50	ACEA	in-vitro
CCOC(=O)CNCCC#N	32153497	SBPUJTNHAUBDKF-UHFFFAOYSA-N	156.185	0.053	30	50	ACEA	in-vitro
C=C(COC(C)=O)C(=O)OC	38482089	IMOQCGSCOCUDGV-UHFFFAOYSA-N	158.153	0.279	30	50	ACEA	
NOCCCS	65734273	RADBHZXDMDUQEK-UHFFFAOYSA-N	107.178	0.197	30	50	ACEA	in-vitro
COC(=O)c1ccc(C#N)cc1N	96029100	VCYAYJCEAKQYAM-UHFFFAOYSA-N	176.175	0.927	30	50	ACEA	
CC[C@]1(C#N)CCCC(=O)N1	260809984	SZZOGUDEUYFMLE-MRVPVSSYSA-N	152.197	0.959	30	50	ACEA	
C=CCOC(=O)[C@H](O)C=C	2159825	HOAPRVOMYGIBCZ-ZCFIWIBFSA-N	142.154	0.263	30	50	ACEA	in-vitro
CCc1cc(C(=O)NCC#N)nn1C	1342118587	LDBDPAZIWXHXQF-UHFFFAOYSA-N	192.222	0.236	30	50	ACEA	
CCn1cc(C#N)cn1	2537519	SCVYEGXBMMZIET-UHFFFAOYSA-N	121.143	0.775	30	50	ACEA	in-vitro
Cn1nc(C(C)(C)C)cc1/C(N)=N/O	91695982	JZMGAOKPBFKAGS-UHFFFAOYSA-N	196.254	0.812	30	50	ACEA	
CCOC(=O)[C@@H](C#N)CC#N	22010130	NPZOLWMDTPEVEI-ZCFIWIBFSA-N	152.153	0.603	30	50	ACEA	in-vitro
C#C[C@H]1CCCN1	34306855	SODJJQTYBSNLPQ-LURJTMIESA-N	95.145	0.372	30	50	ACEA	in-vitro
CN/C(=N/CC(OC)OC)SC	96027735	NWFOVMQGMHQHNQ-UHFFFAOYSA-N	192.284	0.544	30	50	ACEA	
CC1=NN(CCC#N)C(=O)C1	100096840	KSTPDBWPPXYJBA-UHFFFAOYSA-N	151.169	0.508	30	50	ACEA	in-vitro
C#C[C@@H](N)C[C@H]1CCOC1	157495568	UHJJXRVEWANAFI-HTQZYQBOSA-N	139.198	0.374	30	50	ACEA	
CCOC(=O)C[C@H]1CO1	2581374	WHUSTVAXKRFVPD-YFKPBYRVSA-N	130.143	0.338	30	50	ACEA	in-vitro
CN1CCC(C#N)CC1	32005352	HNAKTMSXYZOSTP-UHFFFAOYSA-N	124.187	0.852	30	50	ACEA	in-vitro
N#Cc1cc(O)ccc1N	59216595	FCZQCSIAXHUORC-UHFFFAOYSA-N	134.138	0.846	30	50	ACEA	
O=C(O)C[C@H](CS)C(=O)O	71773990	SVEXORXGIFDNOF-GSVOUGTGSA-N	164.182	0.092	30	50	ACEA	
COC[C@]1(C)O[C@H]1C#N	307050830	IDSPLYXNMRACTE-WDSKDSINSA-N	127.143	0.314	30	50	ACEA	
Cc1cc(=O)n2ccc(C#N)c2[nH]1	2080384030	OGLRAJDVRTWWLU-UHFFFAOYSA-N	173.175	0.808	30	50	ACEA	
CCC#CC(=O)O	1565355	MINRDQDGBLQBGD-UHFFFAOYSA-N	98.101	0.484	30	50	ACEA	
C1C[C@H]2O[C@@H]2CO1	100619925	XGDSKVZBNGTARC-RFZPGFLSSA-N	100.117	0.174	30	50	ACEA	in-vitro
N#C[C@H]1CCNC[C@H]1F	238713804	CYOSERJTRKOYFU-PHDIDXHHSA-N	128.150	0.458	30	50	ACEA	
Cn1cccc(C#N)c1=O	1733152	FGNXJXOLWUDCCB-UHFFFAOYSA-N	134.138	0.257	30	50	ACEA	
c1ccc(B2OCCCO2)cc1	169748225	QLWMDSAMEIJLQB-UHFFFAOYSA-N	161.997	0.819	30	50	ACEA	in-vitro
O=Cc1cccc(B2OCCCO2)c1	196954620	ITKLWDANWTZCSV-UHFFFAOYSA-N	190.007	0.631	30	50	ACEA	
N#CC12CC(CO)(C1)C2	200299549	ICMZHMYZIPFSKI-UHFFFAOYSA-N	123.155	0.673	30	50	ACEA	in-vitro
C=C(C)CCN	2565880	NJTBJCGFHPFCQL-UHFFFAOYSA-N	85.150	0.911	30	50	ACEA	
CO[C@@H]1C[C@H](C=O)[C@@H](OC)O1	12405189	QMIGEDXMDGEZSR-VQVTYTSYSA-N	160.169	0.167	30	50	ACEA	in-vitro
C=CC1(C(=O)O)CCNCC1	1857779985	PVFBVCOPQPNXPS-UHFFFAOYSA-N	155.197	0.627	30	50	ACEA	
CC(C)(S)CN	4773093	MBPAUMHSIFBANF-UHFFFAOYSA-N	105.206	0.654	30	50	ACEA	in-vitro
CCn1nccc1C#N	12398966	DSIYMVSTTVQBGR-UHFFFAOYSA-N	121.143	0.775	30	50	ACEA	in-vitro
N#Cc1c(N)[nH]c2ccccc2c1=O	22205112	USKBIWBLJHCVOP-UHFFFAOYSA-N	185.186	0.982	30	50	ACEA	
O=C1C=CC2(C=C1)CCO2	43199258	JFMQMLHIMIXPHX-UHFFFAOYSA-N	136.150	0.841	30	50	ACEA	
CCC1(C#N)COC1	95630322	DPUBRFLYKUYNDL-UHFFFAOYSA-N	111.144	0.937	30	50	ACEA	in-vitro
N#Cc1ccc2c(c1)C[C@@H](N)C2	117107332	ZHPOAQSSSNBZND-JTQLQIEISA-N	158.204	0.984	30	50	ACEA	in-vitro
Cc1nc(N)ncc1C#N	22009462	UAMNOSOUFLKQAB-UHFFFAOYSA-N	134.142	0.239	30	50	ACEA	in-vitro
Cn1c(C#N)ccc(F)c1=O	709891504	VMUOXNQVBSAYQR-UHFFFAOYSA-N	152.128	0.396	30	50	ACEA	
C#Cc1nccc(C(=O)OC)c1F	1875331922	ZQIFOBYOEUUXSD-UHFFFAOYSA-N	179.150	0.989	30	50	ACEA	
N/C(=N/O)c1ccc2nccn2c1	3880859	HUGFFTYKXPZJDG-UHFFFAOYSA-N	176.179	0.429	30	50	ACEA	in-vitro
CN(C)C(C)(C)C#N	19935134	RIDGSEGTBIWFTK-UHFFFAOYSA-N	112.176	0.850	30	50	ACEA	in-vitro
C#Cc1ccc(S(N)(=O)=O)cc1	29134554	OQPUCENNUFNCQO-UHFFFAOYSA-N	181.216	0.315	30	50	ACEA	in-vivo
C#CCN(C)c1cnc(N)cn1	131014488	QFHDMKRXRDCDMT-UHFFFAOYSA-N	162.196	0.128	30	50	ACEA	in-vitro
C=C1Cn2c(nnc2C(=O)O)S1	1775955532	BQVUYBQVCYPQCH-UHFFFAOYSA-N	183.192	0.596	30	50	ACEA	
CC#CCC/N=C1/NC[C@H]2CCCN12	1776004051	MEPHFKNACJQQOR-SNVBAGLBSA-N	191.278	0.823	30	50	ACEA	
N#Cc1ccc(N2CCNCC2)nc1	127156	ZYNPMKJQFWNFMI-UHFFFAOYSA-N	188.234	0.363	30	50	ACEA	in-vitro
C=CCN1CCN(C(=O)C2CC2)CC1	20160871	WPXSKDCEKBLBPN-UHFFFAOYSA-N	194.278	0.727	30	50	ACEA	
N#CCCn1nc2c(c1N)CCC2	1713354	XGKBJTZXDKBXEU-UHFFFAOYSA-N	176.223	0.868	30	50	ACEA	in-vitro
CC(=O)/C(C)=C/C(=O)O	4582781	LRRPKULXSOVRRZ-ONEGZZNKSA-N	128.127	0.606	30	50	ACEA	
C#Cc1nc(Br)cnc1N	40448293	ZSNRFVADJWPLOF-UHFFFAOYSA-N	198.023	0.803	30	50	ACEA	
CCOc1[nH]c(=O)ccc1C#N	75545971	AETPCPJZCGTGKC-UHFFFAOYSA-N	164.164	0.645	30	50	ACEA	in-vitro
CC#CC(=O)N[C@@H]1C[C@H]1OCC	306487655	UFXKESGMFMQGLK-HTQZYQBOSA-N	167.208	0.303	30	50	ACEA	
COc1ccc(C/C(N)=N/O)cc1	1694503	QIACLRIKXICINP-UHFFFAOYSA-N	180.207	0.984	30	50	ACEA	in-vitro
CC1(C)OC=CC1=O	2545323	HVNICCSXGONRCB-UHFFFAOYSA-N	112.128	0.878	30	50	ACEA	
N#Cc1ccccc1C#CCO	2525642	ABSXJTJGIGJBOE-UHFFFAOYSA-N	157.172	0.902	30	50	ACEA	in-vitro
N#CCOS(=O)(=O)c1ccccc1	2567967	SSOVHFPWMPUQOS-UHFFFAOYSA-N	197.215	0.915	30	50	ACEA	
Cc1cnnc(C#N)c1	91366447	HSIMDIPRYJNWOG-UHFFFAOYSA-N	119.127	0.657	30	50	ACEA	in-vitro
CC(=O)C=NO	252474931	OVGLVOLWBBGQHS-UHFFFAOYSA-N	87.078	0.035	30	50	ACEA	
CC[C@H](C)NC(=O)CC#N	5924896	RUUYCRFHVMJFJC-LURJTMIESA-N	140.186	0.815	30	50	ACEA	
COc1cccnc1C#N	14632593	BEETZOYEGNNBAS-UHFFFAOYSA-N	134.138	0.962	30	50	ACEA	in-vitro
C[C@@H](/N=C/O)C(=O)O	82077166	SRBATDDRZARFDZ-GSVOUGTGSA-N	117.104	0.046	30	50	ACEA	endogenous,in-vitro
O=C1[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C(=O)N1O	165944441	NQCGHVBLTCGHIY-AXMZGBSTSA-N	181.191	0.407	30	50	ACEA	
CN1CCN(/N=C/c2ccco2)CC1	2360147	BVOXDOALFKXOSH-PKNBQFBNSA-N	193.250	0.861	30	50	ACEA	
N#Cc1cccnc1N1CCNCC1	148271	QSMNQUURWIAXAA-UHFFFAOYSA-N	188.234	0.363	30	50	ACEA	in-vitro
C[C@@H]1O[C@H]1C	2013000	PQXKWPLDPFFDJP-IMJSIDKUSA-N	72.107	0.794	30	50	ACEA	in-vitro
C#Cc1ncccn1	39053289	BMNUHRHTDNKJII-UHFFFAOYSA-N	104.112	0.458	30	50	ACEA	in-vitro
O=C1C=C[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@@H]1O	101044192	OEFIDCSTXSWVTG-CYZASJMISA-N	162.188	0.534	30	50	ACEA	
CCOCn1cc(C#N)nn1	603337387	YHOOJFKLOKAEAJ-UHFFFAOYSA-N	152.157	0.144	30	50	ACEA	
C(=N/N1CCOCC1)\c1ccco1	5716040	GQDBXTKAUJJTMP-CSKARUKUSA-N	180.207	0.946	30	50	ACEA	
C#CCOCCOCC#C	6300544	RNHWCSPBGKGOLM-UHFFFAOYSA-N	138.166	0.286	30	50	ACEA	in-vitro
C#CCN=C1NC[C@@H](c2ccccc2)N1	2325771409	NQFBJSKMZJAZLP-NSHDSACASA-N	199.257	0.910	30	50	ACEA	
C=CCOC(=O)N[C@@H](C)C(=O)O	2389701	YLYYGPXCIWHLPP-YFKPBYRVSA-N	173.168	0.372	30	50	ACEA	
C=CCNC1=NC(=O)CS1	72232886	WOFZJNSAFSPXOT-UHFFFAOYSA-N	156.210	0.391	30	50	ACEA	
C#CCOC(=O)OC	114132529	AUUBCQYRIBDKHO-UHFFFAOYSA-N	114.100	0.403	30	50	ACEA	
COc1cc(C#N)cc(O)c1O	203973669	YGUCUUAOQVYHLF-UHFFFAOYSA-N	165.148	0.978	30	50	ACEA	
N#CCN1C(=O)c2ccccc2C1=O	97021	KJTIDLYAIIARFO-UHFFFAOYSA-N	186.170	0.806	30	50	ACEA	in-vitro
N#CC1(N2CCNCC2)CCCC1	19803230	OMZRBDHPZQUXQS-UHFFFAOYSA-N	179.267	0.728	30	50	ACEA	
N#Cc1ccc(=O)oc1	34334150	BSKONEMTLKHESY-UHFFFAOYSA-N	121.095	0.511	30	50	ACEA	in-vitro
C=CCC1(O)CN(C(=O)C=C)C1	720916987	OPGIVJHNUJPMQN-UHFFFAOYSA-N	167.208	0.322	30	50	ACEA	
C=C1CC[C@H]1N	1775955994	FSCYIRALRRUZFD-RXMQYKEDSA-N	83.134	0.664	30	50	ACEA	
N#Cc1c2c(c[nH]c1=O)CCC2	39410249	NJOAFTZTUXUNGW-UHFFFAOYSA-N	160.176	0.735	30	50	ACEA	in-vitro
N#Cc1cnc(N)c(F)c1	149668685	PXOJHQYYFBTYTR-UHFFFAOYSA-N	137.117	0.675	30	50	ACEA	
N#CCCOC1CCNCC1	201402818	RDMONYYVIKRNOA-UHFFFAOYSA-N	154.213	0.669	30	50	ACEA	
N#C[C@H]1CCNC[C@@H]1F	238540407	CYOSERJTRKOYFU-RITPCOANSA-N	128.150	0.458	30	50	ACEA	
C=C(C)Cn1ccc(=O)n(C)c1=O	585123082	UKNYNKNSIUEPOP-UHFFFAOYSA-N	180.207	0.123	30	50	ACEA	
O/N=C1\CCC[C@@H]1NO	4957464	OOQCVXZJYNDSOM-LXZBKHJPSA-N	130.147	0.348	30	50	ACEA	
N#Cc1ccc(C(=O)NO)cc1	6270383	DAKDWRYLIPLFNB-UHFFFAOYSA-N	162.148	0.677	30	50	ACEA	
ON=C1CCOCC1	34925176	COGGGWRHZQTITF-UHFFFAOYSA-N	115.132	0.627	30	50	ACEA	in-vitro
N#CCCOCCOCCC#N	1695418	VTHRQKSLPFJQHN-UHFFFAOYSA-N	168.196	0.847	30	50	ACEA	in-vitro
C=C[C@@H](N)CCC(=O)O	3798750	PJDFLNIOAUIZSL-RXMQYKEDSA-N	129.159	0.365	30	50	ACEA	fda
O=C1[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1O	18323256	ZUSSTQCWRDLYJA-VZFHVOOUSA-N	179.175	0.183	30	50	ACEA	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CO	403190	GAFZBOMPQVRGKU-UTLUCORTSA-N	167.252	0.875	30	50	ACEA	in-vitro
N#CN=C1C=CC(=NC#N)C=C1	2562218	RHPVRWXUCDJURW-UHFFFAOYSA-N	156.148	0.957	30	50	ACEA	
C#CCOCC1CCNCC1	14631382	HHQHFQSQJUKIHT-UHFFFAOYSA-N	153.225	0.636	30	50	ACEA	in-vitro
C=CCONC(=O)OCC	44143666	GFBZREMLIDQEMC-UHFFFAOYSA-N	145.158	0.850	30	50	ACEA	
C#CC1(O)CCCC1	1075969	LQMDOONLLAJAPZ-UHFFFAOYSA-N	110.156	0.925	30	50	ACEA	
C=C(C)CSc1n[nH]c(=O)[nH]c1=O	3903005	JVLNXEMXVSUMRE-UHFFFAOYSA-N	199.235	0.126	30	50	ACEA	
C=C[C@H](O)[C@H](O)C=C	18088144	KUQWZSZYIQGTHT-OLQVQODUSA-N	114.144	0.080	30	50	ACEA	in-vitro
C[n+]1ccc(C#N)cc1	159243	NQQUGKKTJLAUHC-UHFFFAOYSA-N	119.147	0.383	30	50	ACEA	
C=CCON	1716621	KPTCZURLWZSRKB-UHFFFAOYSA-N	73.095	0.063	30	50	ACEA	in-vitro
C=CCC(C(=O)O)C(=O)O	3957860	ZDZVKPXKLLLOOA-UHFFFAOYSA-N	144.126	0.348	30	50	ACEA	
N#Cc1nccc2[nH]cnc12	89202991	WQQPZHMVRHAQLD-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	
C=C1COc2cc(C(=O)O)nn2C1	2325901669	RVJDJOFFXJMYHX-UHFFFAOYSA-N	180.163	0.530	30	50	ACEA	
CC(=O)NC[C@@H]1CCCN(CC#N)C1	1023186043	DMXVVVGJXXIFNP-JTQLQIEISA-N	195.266	0.358	30	50	ACEA	
CC1=CC(=O)C=CC1=O	80829	VTWDKFNVVLAELH-UHFFFAOYSA-N	122.123	0.641	30	50	ACEA	in-vitro,metabolite
COc1cncc(C#N)c1C(=O)O	35270431	LLCIVMLWBCMHRH-UHFFFAOYSA-N	178.147	0.660	30	50	ACEA	in-vitro
N#C/N=C(\N)c1cccc([N+](=O)[O-])c1	95704718	OSXKDUNXJAEQQH-UHFFFAOYSA-N	190.162	0.781	30	50	ACEA	
C#CCOc1cnn(C)c1	161355721	JYVSHYKJORHWNX-UHFFFAOYSA-N	136.154	0.432	30	50	ACEA	
N#CC1(CCO)CC1	258012265	NFMCQNMBFLPELK-UHFFFAOYSA-N	111.144	0.673	30	50	ACEA	in-vitro
N#Cc1ccc(OS(N)(=O)=O)cc1	13440977	KYMGZNSEGRJUFE-UHFFFAOYSA-N	198.203	0.141	30	50	ACEA	
COC(=O)c1cc(N)cc(C#N)c1	15442943	PEYGSXLYSVLVEL-UHFFFAOYSA-N	176.175	0.927	30	50	ACEA	in-vitro
N#Cc1ccc(C(=O)O)cc1N	38433886	VEDDRDQNFWIJHM-UHFFFAOYSA-N	162.148	0.839	30	50	ACEA	in-vitro
S[C@@H]1CCCNC1	72231412	CJZCQFMMGIXMNU-RXMQYKEDSA-N	117.217	0.668	30	50	ACEA	in-vitro
Cn1nccc1[C@H]1CO1	236090517	CMUZKDWFFKAVOP-ZCFIWIBFSA-N	124.143	0.491	30	50	ACEA	
N#CC1(C#N)CCCNC1	95698521	DFEAFCUZUJCJML-UHFFFAOYSA-N	135.170	0.403	30	50	ACEA	
CC#CC(=O)N[C@H]1CCC[C@@]1(C)O	1875367904	XYZKRDFDZZUWJR-WCBMZHEXSA-N	181.235	0.429	30	50	ACEA	
CCOC(=O)C[C@H](O)CC#N	2562594	LOQFROBMBSKWQY-ZCFIWIBFSA-N	157.169	0.214	30	50	ACEA	in-vitro
C=NN(C)C	1604464	NDNVSJIXYFNRDR-UHFFFAOYSA-N	72.111	0.164	30	50	ACEA	in-vitro
C#C[C@@H](O)CCC	1765495	LTFTWJYRQNTCHI-ZCFIWIBFSA-N	98.145	0.781	30	50	ACEA	
CCC#N	6072456	FVSKHRXBFJPNKK-UHFFFAOYSA-N	55.080	0.920	30	50	ACEA	in-vitro
C=C[C@H]1C[C@]1(N)C(=O)OC	71973248	HEPZUSCSZCGDFO-CAHLUQPWSA-N	141.170	0.063	30	50	ACEA	
CCOC(C#N)OCC	389798	UDELMRIGXNCYLU-UHFFFAOYSA-N	129.159	0.909	30	50	ACEA	in-vitro
O=C(NO)c1ccc(O)c(O)c1	3872288	QJMCKEPOKRERLN-UHFFFAOYSA-N	169.136	0.217	30	50	ACEA	investigational
O=CC1CCC(=O)CC1	2540048	SFNKUFOBKQJUEB-UHFFFAOYSA-N	126.155	0.945	30	50	ACEA	
O/N=C(\O)c1cccnc1	2558618	IYCHDNQCHLMLJZ-UHFFFAOYSA-N	138.126	0.775	30	50	ACEA	in-man
N#Cc1cncnc1	8698486	XVIAPHVAGFEFFN-UHFFFAOYSA-N	105.100	0.348	30	50	ACEA	in-vitro
Cc1[nH]c(=O)c(C#N)cc1C(=O)O	34085066	MNXXXEZREMODQB-UHFFFAOYSA-N	178.147	0.253	30	50	ACEA	in-vitro
N#Cc1ccc(C#N)nc1	39193064	YXHPFSCDWSLLRT-UHFFFAOYSA-N	129.122	0.825	30	50	ACEA	
N#Cc1ccccc1B1OCCO1	196603502	GRFUGZGLLUTBFG-UHFFFAOYSA-N	172.980	0.300	30	50	ACEA	
CCOC(=O)[C-](C#N)/C=C/[N+](=O)[O-]	575114956	SKNJYNRQFUFRAJ-ONEGZZNKSA-N	183.143	0.438	30	50	ACEA	
COC(=O)C1(C#N)C[C@H]2O[C@@H]2C1	958717063	RSZHANPALPAIKP-PHDIDXHHSA-N	167.164	0.231	30	50	ACEA	
C#CC(=O)N[C@@H](C#N)Cc1ccccc1	1875363224	HOLSWMRBPPCTGC-LLVKDONJSA-N	198.225	0.871	30	50	ACEA	
CC#CC(=O)N[C@@H]1CCC[C@]1(C)O	1875367903	XYZKRDFDZZUWJR-SCZZXKLOSA-N	181.235	0.429	30	50	ACEA	
CCOC(=O)[C-](C#N)/C=C\[N+](=O)[O-]	575114950	SKNJYNRQFUFRAJ-ARJAWSKDSA-N	183.143	0.438	30	50	ACEA	
Cc1nn(C)cc1C#CC(C)(C)O	4951773	UEVGIDLJSYOSID-UHFFFAOYSA-N	178.235	0.851	30	50	ACEA	
O=C[C@H]1CCCCO1	20418048	XEZQLSOFXLPSJR-ZCFIWIBFSA-N	114.144	0.754	30	50	ACEA	in-vitro
C[C@@H](C#N)CN1CCC[C@H](C(=O)O)C1	36080393	GUBUXOUCINMUHV-IUCAKERBSA-N	196.250	0.943	30	50	ACEA	
C=CCCC(=O)N(C)OC	39616789	UFBLFACMCVLAON-UHFFFAOYSA-N	143.186	0.972	30	50	ACEA	
N#C[C@H]1C[C@H]1C=O	145371913	LDFWACKVZPQYOM-UHNVWZDZSA-N	95.101	0.345	30	50	ACEA	
N#Cc1ccc(F)c(C(N)=O)c1	75847299	YKNAYZZTJKVZGH-UHFFFAOYSA-N	164.139	0.796	30	50	ACEA	
O=C1C=CC(=O)[C@H]2[C@@H]1[C@H]1C[C@H]2[C@H]2O[C@@H]12	254442258	RILVRZHFTNIDIC-QBMKEOHISA-N	190.198	0.344	30	50	ACEA	
C=C[C@@]1(C)COCCN1	1857783481	SOWQKJVQUOOSKA-ZETCQYMHSA-N	127.187	0.551	30	50	ACEA	
C=CCOC(=O)CC#N	2019683	WXKCRCGKCOKJEF-UHFFFAOYSA-N	125.127	0.629	30	50	ACEA	in-vitro
O/N=C1/CN2CCC1CC2	4619138	QSXHBTDHLNHMLV-FPLPWBNLSA-N	140.186	0.542	30	50	ACEA	
C=CCN1CCC[C@H]1C(=O)O	8699065	DOGFGDKIOOAKNQ-ZETCQYMHSA-N	155.197	0.721	30	50	ACEA	in-vitro
Cn1cc2c(c(C#N)c1=O)CCC2	72406667	GECTXWILBDTSRB-UHFFFAOYSA-N	174.203	0.746	30	50	ACEA	
C#CCOC(=O)CC1OCCCO1	170619563	KOXAYGRJFJZWCY-UHFFFAOYSA-N	184.191	0.316	30	50	ACEA	
C=C(C)COCc1nn[nH]n1	585122843	BIKAUMFQXNVNHB-UHFFFAOYSA-N	154.173	0.292	30	50	ACEA	
O=CCCCCO	1690994	CNRGMQRNYAIBTN-UHFFFAOYSA-N	102.133	0.348	30	50	ACEA	in-vitro
N/C(=N\O)c1ccc2c(c1)CCO2	15020172	KGLRLCNFJVSMCI-UHFFFAOYSA-N	178.191	0.716	30	50	ACEA	in-vitro
N#Cc1cnc(-c2cccnc2)nc1N	109088	DAPYGRCGMWLPSB-UHFFFAOYSA-N	197.201	0.992	30	50	ACEA	in-vitro
COC(=O)C[n+]1ccccc1C	2829936	NFIKETPJWWGNQA-UHFFFAOYSA-N	166.200	0.456	30	50	ACEA	
C#CCOC[C@H]1CCCNC1	14631075	FGHJMROJNXGNDF-VIFPVBQESA-N	153.225	0.636	30	50	ACEA	
N#Cc1nc(C=O)cs1	238683343	YEAYRHLLYRWIEG-UHFFFAOYSA-N	138.151	0.827	30	50	ACEA	
CCOC(=O)[C@H](C#N)C1CCNCC1	261040168	COSLYGNZDLVKCV-SECBINFHSA-N	196.250	0.689	30	50	ACEA	
O=[S@]1O[C@H]2[C@H]3C=C[C@H](C3)[C@H]2O1	1535639675	WXVFAMOVMUHSLI-GEHOAOFSSA-N	172.205	0.555	30	50	ACEA	
O/N=C1\CCC[C@H]1NO	275126	OOQCVXZJYNDSOM-HACVPMJSSA-N	130.147	0.348	30	50	ACEA	
CN(C)CCCNCCC#N	31362504	YALMGFWDBZZMMB-UHFFFAOYSA-N	155.245	0.441	30	50	ACEA	
COCOCCC#N	98213355	MUVWMUZOKVFLMD-UHFFFAOYSA-N	115.132	0.521	30	50	ACEA	in-vitro
C=CC[C@@]1(CO)CCCNC1	238690577	MOBPYYCVASVMHO-SECBINFHSA-N	155.241	0.925	30	50	ACEA	
C#CC1(N)CC2(CCOCC2)C1	1857783393	LFPKMBCDHGBRNB-UHFFFAOYSA-N	165.236	0.908	30	50	ACEA	
N/C(=N\O)C1CC1	8146674	OMCUPXRCMTUDHI-UHFFFAOYSA-N	100.121	0.143	30	50	ACEA	in-vitro
C/N=C(\NC)SC	13015872	BXWQGXOBUMPZLC-UHFFFAOYSA-N	118.205	0.555	30	50	ACEA	in-vitro
CNC(=O)c1cccc(C#N)c1	19480221	YMGRILKXIBCQFT-UHFFFAOYSA-N	160.176	0.918	30	50	ACEA	in-vitro
CC(C)(C#N)CNC(=O)N1CC(F)C1	334374863	UQCHZBZRRNNXIL-UHFFFAOYSA-N	199.229	0.899	30	50	ACEA	
FC[C@@H]1CO1	2040422	OIFAHDAXIUURLN-GSVOUGTGSA-N	76.070	0.355	30	50	ACEA	
C[C@]1(C#N)CCC1=O	238453864	URDYAKCLRNWBEP-ZCFIWIBFSA-N	109.128	0.879	30	50	ACEA	
C[C@@H]1CCO[S@](=O)O1	4578225	WGMZCGUVEQNCCE-SPGJFGJESA-N	136.172	0.391	30	50	ACEA	
CN1CCN(C(C)(C)C#N)CC1	19872662	SWRPBLUSCBYCPV-UHFFFAOYSA-N	167.256	0.536	30	50	ACEA	in-vitro
C=C/C(O)=N/Cc1nc(N(C)C)no1	328597449	HKQDHHYPDMYMNC-UHFFFAOYSA-N	196.210	0.778	30	50	ACEA	
C=C(C)C(=O)OC[C@H](C)O	2012294	VHSHLMUCYSAUQU-LURJTMIESA-N	144.170	0.487	30	50	ACEA	in-vitro
C=CCOCCOCCO	1730612	DIOZVWSHACHNRT-UHFFFAOYSA-N	146.186	0.198	30	50	ACEA	in-vitro
O=C1[C@H]2C=C[C@H]1[C@H]1C=CC(=O)[C@H]21	100660767	CQDFTDKTCBPRCW-XKBZYTNZSA-N	160.172	0.743	30	50	ACEA	
CC1(C#N)CC(=O)C1	114744782	IBGURYMREHOQDE-UHFFFAOYSA-N	109.128	0.879	30	50	ACEA	in-vitro
CC1(C)OB(c2cc[nH]n2)OC1(C)C	169745777	KWLOIDOKWUESNM-UHFFFAOYSA-N	194.043	0.709	30	50	ACEA	in-vitro
CC(=O)NC[C@H]1CCCN(CC#N)C1	1023186044	DMXVVVGJXXIFNP-SNVBAGLBSA-N	195.266	0.358	30	50	ACEA	
C=CCS(=O)(=O)O	1744569	UIIIBRHUICCMAI-UHFFFAOYSA-N	122.145	0.060	30	50	ACEA	in-vitro
C#CC(C)(C)C(=O)O	2506553	WCDPCILUMOPENA-UHFFFAOYSA-N	112.128	0.730	30	50	ACEA	in-vitro
N/C(=N\O)[C@H]1COc2ccccc2O1	4697064	AINNARSDQRBELY-MRVPVSSYSA-N	194.190	0.573	30	50	ACEA	in-vitro
CC1(C#N)CNC1	88189683	VYFRXIJQTMYYGB-UHFFFAOYSA-N	96.133	0.119	30	50	ACEA	in-vitro
C=CCNC(=O)/C=C\C(=O)NCC=C	105273837	VSMGIASVTLWTLP-WAYWQWQTSA-N	194.234	0.147	30	50	ACEA	
O1[C@@H]2[C@@H]1[C@@H]1[C@@H]3[C@H]2[C@@H]2[C@@H]4O[C@@H]4[C@H]1[C@@H]32	254385823	OQUDOZYKHIOZJM-RWQRJAMISA-N	162.188	0.273	30	50	ACEA	
CS(=O)(=O)Nc1ccccc1C#N	869724	RKJYYYHFUOVDAD-UHFFFAOYSA-N	196.231	0.930	30	50	ACEA	in-vitro
N/C(=N\O)c1ccc2nc[nH]c2c1	20159595	SOHZNRZEBBMFNP-UHFFFAOYSA-N	176.179	0.657	30	50	ACEA	in-vitro
N#C[C@H](C(N)=O)c1ccccc1	1712894	DJEAUFPPXDHFCN-QMMMGPOBSA-N	160.176	0.779	30	50	ACEA	
C=CCC[C@H](N)C(=O)O	13352463	NPSWHDAHNWWMEG-YFKPBYRVSA-N	129.159	0.365	30	50	ACEA	in-vitro
CC[C@H](C)/C(N)=N/O	16082804	ZFGUAQSDWQIVMM-BYPYZUCNSA-N	116.164	0.779	30	50	ACEA	in-vitro
C=CC(F)(F)C(=O)C(=O)O	218061953	JZJKWSHAAKTYOF-UHFFFAOYSA-N	150.080	0.461	30	50	ACEA	
N#CCSc1n[nH]c(N)n1	2241721	PEAZUIGJTJHBCG-UHFFFAOYSA-N	155.186	0.003	30	50	ACEA	in-vitro
N#C/N=C(/N)c1ccncc1	16123684	CVKYVZBBRAKHPE-UHFFFAOYSA-N	146.153	0.268	30	50	ACEA	in-vitro
C#C[C@H]1CC[C@H](C(=O)OC)NC1	238329021	GWLGJHDGNFMINM-JGVFFNPUSA-N	167.208	0.161	30	50	ACEA	
CC(C)OS(C)(=O)=O	2040183	SWWHCQCMVCPLEQ-UHFFFAOYSA-N	138.188	0.371	30	50	ACEA	
CCC/C(N)=N\O	15020970	OPENCMFJZQABIY-UHFFFAOYSA-N	102.137	0.533	30	50	ACEA	in-vitro
NC(N)=Nc1cc(F)ccc1F	39236579	JPLGRSAZYFAJTN-UHFFFAOYSA-N	171.150	0.870	30	50	ACEA	
C=C(C)C(=O)NCCC[N+](C)(C)C	2539428	VZTGWJFIMGVKSN-UHFFFAOYSA-O	185.291	0.775	30	50	ACEA	
C=CC[C@@H](N)C(=O)OC	13356409	JHQZRHILTYGZQL-RXMQYKEDSA-N	129.159	0.063	30	50	ACEA	in-vitro
CN1[C@H]2CC[C@H]1CC(/C(N)=N/O)C2	160417038	ZOFSIPKUKFCEOT-YUMQZZPRSA-N	183.255	0.606	30	50	ACEA	
CO[C@@H](C=O)[C@H]1CCOC1	259310107	NRQVWRXPGPHCJH-BQBZGAKWSA-N	144.170	0.237	30	50	ACEA	
C#C[C@@H](C[C@H]1CCOC1)NC(=O)C=C	1875367974	FEJYGZCBCUMWNT-ZJUUUORDSA-N	193.246	0.717	30	50	ACEA	
COc1cccc(C#N)n1	39374608	LTSUUWWSGRKYFO-UHFFFAOYSA-N	134.138	0.962	30	50	ACEA	in-vitro
N#C/N=C(\N)c1ccccn1	43769341	HMQYOLLIJRIQNB-UHFFFAOYSA-N	146.153	0.268	30	50	ACEA	
CC=NO	242495196	FZENGILVLUJGJX-UHFFFAOYSA-N	59.068	0.466	30	50	ACEA	
CCOS(=O)OCC	1648263	NVJBFARDFTXOTO-UHFFFAOYSA-N	138.188	0.638	30	50	ACEA	
CC(=O)[C@@H](C)C#N	14592676	AMQCWPDDXYOEER-BYPYZUCNSA-N	97.117	0.735	30	50	ACEA	in-vitro
COC1=C(C)O[C@@H](C)C1=O	84403365	SIMKGHMLPVDSJE-BYPYZUCNSA-N	142.154	0.852	30	50	ACEA	endogenous,in-man
C#Cc1ccc(C#N)cn1	95616336	AVVLYLFRULTXHA-UHFFFAOYSA-N	128.134	0.935	30	50	ACEA	in-vitro
N/N=C1\CC(F)=CC(F)=N1	100025222	GLYSUNHNNREJTL-BJMVGYQFSA-N	145.112	0.884	30	50	ACEA	
C[C@H]1CO1	4658609	GOOHAUXETOMSMM-VKHMYHEASA-N	58.080	0.405	30	50	ACEA	endogenous,investigational
C=CCO[C@H](C)C(=O)O	26515293	NYNJMVZFPBGZPU-RXMQYKEDSA-N	130.143	0.662	30	50	ACEA	in-vitro
COc1ccc(C#N)nc1OC	35270403	AORRFAWKKJICET-UHFFFAOYSA-N	164.164	0.970	30	50	ACEA	in-vitro
CC(=O)c1cnc(C#N)cn1	85224575	SRCTYSHBUFUPHW-UHFFFAOYSA-N	147.137	0.551	30	50	ACEA	
Cn1ccnc1SC[C@H](O)CC#N	253393434	CGEQETNCFVCBHL-SSDOTTSWSA-N	197.263	0.787	30	50	ACEA	
CCOc1n[nH]c(N)c1C#N	20281737	IPMOHYSNRAVFGV-UHFFFAOYSA-N	152.157	0.262	30	50	ACEA	
N/C(=N\O)c1ccc(CO)cc1	36949591	XAVQRXUCPQYHBS-UHFFFAOYSA-N	166.180	0.273	30	50	ACEA	
O=C1C=CC2(C=C1)CO2	38281947	VMYUBJHBTFSPEG-UHFFFAOYSA-N	122.123	0.451	30	50	ACEA	
N#CCNC(=O)c1ccccc1	1600985	LPKZSPQPPSEVSX-UHFFFAOYSA-N	160.176	0.940	30	50	ACEA	
N#Cc1ccc(CN)o1	38220134	AIBYYQLJOMFINU-UHFFFAOYSA-N	122.127	0.610	30	50	ACEA	in-vitro
CCOC(=O)N1CC[C@H]2O[C@H]2C1	39223782	DAYVKOSSGVXODE-RQJHMYQMSA-N	171.196	0.616	30	50	ACEA	
N#Cc1cccc(B2OCCCO2)c1	207175829	JANBWDSIRRHGLC-UHFFFAOYSA-N	187.007	0.690	30	50	ACEA	
C=C(C)C(=O)OC[C@@H]1CO1	345	VOZRXNHHFUQHIL-LURJTMIESA-N	142.154	0.505	30	50	ACEA	in-vitro
C=C1C(=O)O[C@H](CCC)[C@H]1C(=O)O	14724233	SRQUTZJZABSZRQ-RQJHMYQMSA-N	184.191	0.969	30	50	ACEA	biogenic,in-vitro
CCN1CCC[C@@H](C=O)C1	19090835	WBUCOQNOVATDCB-MRVPVSSYSA-N	141.214	0.917	30	50	ACEA	in-vitro
C#CC[C@@H](CO)NC[C@@H]1CCSC1	585118369	LYBDXJNXNYLQTA-UWVGGRQHSA-N	199.319	0.713	30	50	ACEA	
COC(=O)C#Cc1ccccn1	4499208	FZFHTWMHKXJIKR-UHFFFAOYSA-N	161.160	0.606	30	50	ACEA	in-vitro
CC(=O)O/N=C1\C=CC(=O)C=C1C	4996347	OXJYBBUVYGBOSU-MDZDMXLPSA-N	179.175	0.991	30	50	ACEA	
C[C@H](O)CC#CCN1CCN(C)CC1	22859276	WYUOBWBUWMTIBT-NSHDSACASA-N	196.294	0.008	30	50	ACEA	
N#Cc1ccc(N)cc1O	39234031	JSZNEHKRXXALJZ-UHFFFAOYSA-N	134.138	0.846	30	50	ACEA	in-vitro
CC(=Nn1cnnc1)c1cccnc1	252429505	XLTUOJQWZDZJIJ-UHFFFAOYSA-N	187.206	0.945	30	50	ACEA	
C=CCOCC(CC)(CO)CO	2031445	LZDXRPVSAKWYDH-UHFFFAOYSA-N	174.240	0.570	30	50	ACEA	
C=CCN1C(=O)NC(C)(C)C1=O	162773	HOJYCNSTMZLRCV-UHFFFAOYSA-N	168.196	0.503	30	50	ACEA	
N#Cc1ccncc1	331641	GPHQHTOMRSGBNZ-UHFFFAOYSA-N	104.112	0.953	30	50	ACEA	in-vitro
OC[C@H](S)CS	901552	WQABCVAJNWAXTE-VKHMYHEASA-N	124.230	0.207	30	50	ACEA	fda,metabolite
O=C1C=C(C(=O)O)CC1	13518017	OVRALHWIAFCVSV-UHFFFAOYSA-N	126.111	0.360	30	50	ACEA	in-vitro
N#Cc1ccccc1OCCN	34256710	IQOAHZWDAUBPNR-UHFFFAOYSA-N	162.192	0.896	30	50	ACEA	
N#CC1(N)CCOCC1	36305008	RNLRIDPDRLEOSF-UHFFFAOYSA-N	126.159	0.018	30	50	ACEA	in-vitro
N#Cc1ccncc1C=O	82046569	CJMFLFIULOXWON-UHFFFAOYSA-N	132.122	0.766	30	50	ACEA	in-vitro
CN(C)/C=C1\CN(C)CCC1=O	1389333	DCAZINFOTIWSET-SOFGYWHQSA-N	168.240	0.337	30	50	ACEA	
N/C(=N\O)c1cn2ccccc2n1	42384194	WQOPFFRPTUGOIP-UHFFFAOYSA-N	176.179	0.429	30	50	ACEA	in-vitro
Cc1nc(C#N)c(C#N)nc1C	106683	VPRRXMCIOHZBCX-UHFFFAOYSA-N	158.164	0.837	30	50	ACEA	
O=CC1CCOCC1	2576140	CXLGNJCMPWUZKM-UHFFFAOYSA-N	114.144	0.612	30	50	ACEA	in-vitro
C=CCOC[C@@H]1CN2CCO[C@]2(C)O1	17063874	XDDFHYGCEREWAN-VHSXEESVSA-N	199.250	0.594	30	50	ACEA	
C=C(Cl)C[C@H](O)CO	43763362	IYMYRBZIJDFMIV-YFKPBYRVSA-N	136.578	0.482	30	50	ACEA	
C[C@@H]1CCn2ncc(C#N)c2N1	261049018	FKURNPMVEXUGKP-ZCFIWIBFSA-N	162.196	0.959	30	50	ACEA	
C#CC[C@@]1(C(=O)OC)CCCNC1	711692288	PTHKVPHDLLDOAD-SNVBAGLBSA-N	181.235	0.553	30	50	ACEA	
C#CCN1C(=O)C(=O)c2ccccc21	2286529	MGVPLJCIKWDYKQ-UHFFFAOYSA-N	185.182	0.849	30	50	ACEA	in-vitro
N#Cc1cnn(C2CCOCC2)c1N	33358851	UMPNYNSSLRKJHT-UHFFFAOYSA-N	192.222	0.688	30	50	ACEA	in-vitro
N#CC1CCS(=O)(=O)CC1	40542589	ANLYUZZMZKUSMH-UHFFFAOYSA-N	159.210	0.335	30	50	ACEA	in-vitro
C1[C@H]2[C@H]3[C@H]4O[C@H]4C[C@@H]3[C@@H]1[C@@H]1O[C@H]21	169341742	BQQUFAMSJAKLNB-XQUIAMKFSA-N	164.204	0.807	30	50	ACEA	
COCCOC(=O)CC#N	2023721	SGLKIEOMYXTGBH-UHFFFAOYSA-N	143.142	0.090	30	50	ACEA	
N#Cc1ccc2c(n1)NC(=O)C2	44712833	IIXUXTXVHOVQCP-UHFFFAOYSA-N	159.148	0.448	30	50	ACEA	in-vitro
CC(=O)/C=C(\C)N	100008476	OSLAYKKXCYSJSF-ONEGZZNKSA-N	99.133	0.438	30	50	ACEA	in-vitro
CCCOC(=O)C[N+](C)(C)C	5591243	NHQQRQMGBGQPAL-UHFFFAOYSA-N	160.237	0.646	30	50	ACEA	
Cc1ccc(/C(N)=N/O)cc1[N+](=O)[O-]	95628293	LYAOQDSZXTXCHL-UHFFFAOYSA-N	195.178	0.998	30	50	ACEA	
CC(=O)[C@@H](C)S	4802667	XLMPYCGSRHSSSX-SCSAIBSYSA-N	104.174	0.894	30	50	ACEA	endogenous,in-man
C#CCO/N=C1/CCCc2nonc21	4990975	UGGALYUAUHTWES-YFHOEESVSA-N	191.190	0.760	30	50	ACEA	
N#Cc1ccncc1N	20357578	PEZNQSQPDQLHPN-UHFFFAOYSA-N	119.127	0.535	30	50	ACEA	in-vitro
CN1CC[C@@H](C#N)C1	34539554	QXYSYYCPALRMRV-LURJTMIESA-N	110.160	0.462	30	50	ACEA	in-vitro
CN1CCC(=NO)CC1	4218811	PMWKIHOURGCZOJ-UHFFFAOYSA-N	128.175	0.542	30	50	ACEA	in-vitro
N#CCCCN1CCNCC1	19266966	YWKVYGFJHOLYRV-UHFFFAOYSA-N	153.229	0.195	30	50	ACEA	
COC(CCC=O)OC	44882564	GOUMRDDQOZZQDR-UHFFFAOYSA-N	132.159	0.584	30	50	ACEA	
C=C(C)CN1C[C@@H](C(=O)O)CC1=O	65408915	XKOQRFKYLNVHSA-ZETCQYMHSA-N	183.207	0.496	30	50	ACEA	
N#C[C@@H]1NC[C@H]2C[C@@H]21	101642155	JFUYLMCSIHJLOX-SRQIZXRXSA-N	108.144	0.118	30	50	ACEA	in-vitro
C#Cc1cnc2c(c1)OCC(=O)N2	238623811	XIVONTWDADBNCF-UHFFFAOYSA-N	174.159	0.394	30	50	ACEA	
N#Cc1c2n(cnc1=O)CCCCC2	179146	XCJKTGYEPNEQGU-UHFFFAOYSA-N	189.218	0.841	30	50	ACEA	
CCOCCCNC(=O)CC#N	3260325	CYXWZTKRUQZGBI-UHFFFAOYSA-N	170.212	0.443	30	50	ACEA	in-vitro
N#Cc1cccc(CO)n1	21985020	VNXYECKZHAPGDI-UHFFFAOYSA-N	134.138	0.446	30	50	ACEA	in-vitro
CCn1c(O)cc(C)c(C#N)c1=O	95911091	ZSUMNJYQUKCOBV-UHFFFAOYSA-N	178.191	0.754	30	50	ACEA	in-vitro
Oc1cccc(B2OCCCO2)c1	198952709	SMIXCZGRVNQJJN-UHFFFAOYSA-N	177.996	0.524	30	50	ACEA	
N#Cc1cc[n+]([O-])cc1	163437	QNCSFBSIWVBTHE-UHFFFAOYSA-N	120.111	0.192	30	50	ACEA	in-vitro
N#Cc1cc(Cl)c[nH]c1=O	22995842	AKMIOMIUEDPIMY-UHFFFAOYSA-N	154.556	0.900	30	50	ACEA	in-vitro
Cc1nn(C)c(C)c1/C(N)=N/O	12395055	OEDVGDAQVSJSQY-UHFFFAOYSA-N	168.200	0.131	30	50	ACEA	
O=C1[C@@H]2CCCC[C@H]2C(=O)N1O	17988996	DBWVTDFTWIVIQA-PHDIDXHHSA-N	169.180	0.551	30	50	ACEA	in-vitro
C1C[C@@H]([C@@H]2CO2)CO1	55027047	HEMSSMIBAFJYAM-RITPCOANSA-N	114.144	0.422	30	50	ACEA	in-vitro
C=C[C@H]1OB(O)c2ccccc21	169747512	URUNFBSBXUCCAN-SECBINFHSA-N	159.981	0.631	30	50	ACEA	
CCOC(C#CC=O)OCC	2539647	BZORVIUSVBCDQY-UHFFFAOYSA-N	156.181	0.588	30	50	ACEA	
CC(C)(C)OC(=O)N=C(N)N	17409855	UMOZLQVSOVNSCA-UHFFFAOYSA-N	159.189	0.195	30	50	ACEA	in-vitro
C#Cc1ccc(OC)c(C=O)n1	209802738	FHKWOXODHRBEQC-UHFFFAOYSA-N	161.160	0.884	30	50	ACEA	
Cc1[nH]c(C#N)cc1C(=O)O	238853079	IHLOUSURXOZVPT-UHFFFAOYSA-N	150.137	0.893	30	50	ACEA	
CCCC#CC(=O)OC	1565358	DHZPZBFOJDXEHS-UHFFFAOYSA-N	126.155	0.963	30	50	ACEA	
N#Cc1c(N)nc(NC2CC2)nc1N	2384336	PKTIFYGCWCQRSX-UHFFFAOYSA-N	190.210	0.087	30	50	ACEA	in-vitro
COCCC=O	5997801	OXGJKCALURPRCN-UHFFFAOYSA-N	88.106	0.222	30	50	ACEA	in-vitro
C#CCNC(=O)c1cccc(C#N)c1	13021612	YSJFRQSACYZLRX-UHFFFAOYSA-N	184.198	0.921	30	50	ACEA	in-vitro
N#C[C@@H]1CC[C@H](C#N)NC1	95698532	ZDOJURZZPFYFFS-NKWVEPMBSA-N	135.170	0.402	30	50	ACEA	
N/C(=N\O)c1cccc(F)n1	165816634	QAEUQUDKXIBBLL-UHFFFAOYSA-N	155.132	0.315	30	50	ACEA	
C/C(O)=C/C(C)=C(/C(N)=O)[N+](=O)[O-]	217040648	XVMGBDPASWKLMQ-GLIMQPGKSA-N	186.167	0.484	30	50	ACEA	
CC[C@@]1(C#N)CCCC(=O)N1	260809986	SZZOGUDEUYFMLE-QMMMGPOBSA-N	152.197	0.959	30	50	ACEA	
N#Cc1ccc(F)c(O)n1	306821370	ONPYRZSDSGLGKI-UHFFFAOYSA-N	138.101	0.798	30	50	ACEA	
CC1(C#CC(=O)O)COC1	1535539137	NDCBGIRXWJQGJF-UHFFFAOYSA-N	140.138	0.111	30	50	ACEA	
[N-]=[N+]=NCC1(C=O)COC1	1775955996	FSKFJXAKPPWCST-UHFFFAOYSA-N	141.130	0.512	30	50	ACEA	
C#CCn1c(SC)nc(C)cc1=O	1875391481	AIWZGYZHONUKKX-UHFFFAOYSA-N	194.259	0.907	30	50	ACEA	
C=C(C)CNC(=O)NCC	2173035	AWIYBXFPRDUJPF-UHFFFAOYSA-N	142.202	0.882	30	50	ACEA	
C#CCCCN	32301837	LMDDPGHBJXJGAC-UHFFFAOYSA-N	83.134	0.359	30	50	ACEA	in-vitro
N/C(=N/O)c1cccc([N+](=O)[O-])c1	12339065	ZAIHFKLUPWFUGH-UHFFFAOYSA-N	181.151	0.689	30	50	ACEA	in-vitro
CCO[C@H](C)OC[C@@H]1CO1	39393979	LKOYNWCKHRXSKP-NKWVEPMBSA-N	146.186	0.784	30	50	ACEA	in-vitro
C1C[C@H]([C@H]2CO2)CO1	55027053	HEMSSMIBAFJYAM-NTSWFWBYSA-N	114.144	0.422	30	50	ACEA	in-vitro
C#Cc1cccnc1N	72230789	DQEVAYRCQIJNJE-UHFFFAOYSA-N	118.139	0.645	30	50	ACEA	in-vitro
N#CC1(CN)CCOCC1	82631508	WRAFVYHNHMNOCQ-UHFFFAOYSA-N	140.186	0.265	30	50	ACEA	in-vitro
CC1=[N+]([O-])[C@@H]2CCCC[C@@H]2N(O)C1=O	100385181	HCIQWAQDKKPTED-SFYZADRCSA-N	198.222	0.500	30	50	ACEA	
O=C(O)C#CC1CC1	82374	IJODLTUIUAZITN-UHFFFAOYSA-N	110.112	0.484	30	50	ACEA	in-vitro
NC(N)=NC(=O)c1ccccc1	5849063	AJDQRQQNNLZLPM-UHFFFAOYSA-N	163.180	0.100	30	50	ACEA	
N#CC1(N)CCCC1	19230088	KFPMRYNOEZCHDP-UHFFFAOYSA-N	110.160	0.781	30	50	ACEA	in-vitro
CS(=O)(=O)c1cc(C#N)ccn1	39947601	BQLGCIUPZRALSH-UHFFFAOYSA-N	182.204	0.357	30	50	ACEA	
C=CCN1C[C@H](C)CS1(=O)=O	43199157	NWLBOMJNMMFHHB-ZETCQYMHSA-N	175.253	0.454	30	50	ACEA	
C#CCOCCOC(=O)C=C	96307092	QRAIBQFSMDTSQE-UHFFFAOYSA-N	154.165	0.365	30	50	ACEA	in-vitro
C[C@@H](O)[C@@H](C)S	4501355	MJQWABQELVFQJL-QWWZWVQMSA-N	106.190	0.686	30	50	ACEA	endogenous,in-man
Cc1cc[n+]([O-])c(C#N)c1	5379728	MRQIJKZOIOOQIC-UHFFFAOYSA-N	134.138	0.500	30	50	ACEA	
N#C[C@@H]1CCOC1	33359466	OANDNNNKGULGJK-YFKPBYRVSA-N	97.117	0.546	30	50	ACEA	in-vitro
C#CC1(S(=O)(=O)N(C)C)CC1	950757317	SURZXZCRGYXHSX-UHFFFAOYSA-N	173.237	0.044	30	50	ACEA	
N=C(N)N/C(N)=N/c1cccc(F)c1	19735115	JXTXELDBSBYACP-UHFFFAOYSA-N	195.201	0.255	30	50	ACEA	in-vitro
CN1C(=O)/C(=N\O)c2ccccc21	19912003	XVDVCPOWCPQHNC-NTMALXAHSA-N	176.175	0.841	30	50	ACEA	
N#CC[C@H]1CCOC1	49584872	RWNLNUQZBGAUKN-LURJTMIESA-N	111.144	0.937	30	50	ACEA	in-vitro
N#Cc1c[nH]c(=S)nc1N	169893	WCGUHTXQXJRNRJ-UHFFFAOYSA-N	152.182	0.593	30	50	ACEA	in-vitro
CC1(C)[C@]2(C#N)C(=O)N=C(O)[C@]12C#N	17888448	FOMVWDRGKOOUGP-DTORHVGOSA-N	189.174	0.543	30	50	ACEA	
N#C[C@H]1CCC[C@H](C#N)N1	20436538	YIUPHEPARZCBPW-RNFRBKRXSA-N	135.170	0.544	30	50	ACEA	
C=C[C@@H](C)[C@@H](OC(C)=O)[C@H]1O[C@H]1C=O	43763174	INMIVRFREGFEEG-NEPJDUFXSA-N	198.218	0.707	30	50	ACEA	
CO[C@@]1(C=O)CCCOC1	258657336	ZZKJRUTXPYKBRX-SSDOTTSWSA-N	144.170	0.381	30	50	ACEA	
N#Cc1cccc(C=O)n1	3844210	ZRXBMWPJUPMZCZ-UHFFFAOYSA-N	132.122	0.766	30	50	ACEA	in-vitro
CC/C(=N/O)C(=O)O	4532424	ALSXSMFPNNAYPI-HYXAFXHYSA-N	117.104	0.311	30	50	ACEA	
C1C[C@@H]2O[C@@H]2C[C@H]1[C@H]1CO1	1683649	OECTYKWYRCHAKR-RULNZFCNSA-N	140.182	0.953	30	50	ACEA	in-vitro
C=C(C)[C@@H](C)O	2015850	JEYLKNVLTAPJAF-RXMQYKEDSA-N	86.134	0.943	30	50	ACEA	endogenous,in-man
O=C1C=CCS1	2545307	NMSLUAZZTFUUFZ-UHFFFAOYSA-N	100.142	0.816	30	50	ACEA	
N#CC1(N)CCC1	20281892	GVUPCWCOWHNOHV-UHFFFAOYSA-N	96.133	0.391	30	50	ACEA	in-vitro
N#CCC(=O)Nc1ccccn1	92090	PMEKHNOMXFPLAK-UHFFFAOYSA-N	161.164	0.934	30	50	ACEA	in-vitro
N#CCS(=O)(=O)C1CC1	71792194	VCXXULKHKGKURQ-UHFFFAOYSA-N	145.183	0.087	30	50	ACEA	in-vitro
O=C1[C@H]2CCCC[C@@H]2C(=O)N1O	100152207	DBWVTDFTWIVIQA-WDSKDSINSA-N	169.180	0.551	30	50	ACEA	in-vitro
C[C@@H]1C[C@]1(C#N)C(=O)O	160922320	UPXVFPBFTSFMOJ-INEUFUBQSA-N	125.127	0.621	30	50	ACEA	
N#Cc1cc(C(=O)O)ccn1	2525020	MPSVJNPESHZCIB-UHFFFAOYSA-N	148.121	0.651	30	50	ACEA	in-vitro
N#Cc1cncc(O)c1	34537671	KAXIYYPIORYZLB-UHFFFAOYSA-N	120.111	0.659	30	50	ACEA	in-vitro
Cn1ccc2c(C#N)ncnc21	238550650	LWSJWBGIMGQQSL-UHFFFAOYSA-N	158.164	0.840	30	50	ACEA	
C=CC1(CO)CCNCC1	1857780055	DLFHACIOKIMGPK-UHFFFAOYSA-N	141.214	0.535	30	50	ACEA	
C/C=N/O	100006104	FZENGILVLUJGJX-NSCUHMNNSA-N	59.068	0.466	30	50	ACEA	endogenous,in-man
C#CCOC[C@@H]1CO1	2144165	SYFZCLMMUNCHNH-ZCFIWIBFSA-N	112.128	0.035	30	50	ACEA	in-vitro
Cc1c(C#N)cnn1C	2537522	WFJIZCZXTPDLEO-UHFFFAOYSA-N	121.143	0.600	30	50	ACEA	in-vitro
COc1ccnc(C#N)n1	39426381	POLUXOCVEJOPOJ-UHFFFAOYSA-N	135.126	0.357	30	50	ACEA	in-vitro
CCOC(=O)c1nc(CC#N)n(C)n1	1535645303	VBNUCKJCARUAPV-UHFFFAOYSA-N	194.194	0.058	30	50	ACEA	
CC1(C)CC(=O)C=C(NCCO)C1	16051363	TYPCBYZRJIFWEI-UHFFFAOYSA-N	183.251	0.841	30	50	ACEA	
Cc1cccc(N/C(N)=N/O)n1	22016786	HVYIRFOCBXNWTB-UHFFFAOYSA-N	166.184	0.506	30	50	ACEA	
C=CC[C@]1(CO)CCCNC1	238691796	MOBPYYCVASVMHO-VIFPVBQESA-N	155.241	0.925	30	50	ACEA	
C[C@H]1CN(C)C[C@@H](C#N)O1	261113976	BUYDNNIRXJMZPD-NKWVEPMBSA-N	140.186	0.229	30	50	ACEA	
C=C1CN=C(N2CCO[C@@H](C)C2)NC1	1776004822	YOGXZLCSGCCAJK-VIFPVBQESA-N	195.266	0.223	30	50	ACEA	
Nc1cccc(C/C=N/O)n1	100141772	HWGIAWUEOPPQSC-WEVVVXLNSA-N	151.169	0.666	30	50	ACEA	in-vitro
Cc1nc(C#N)c(NCCC(=O)O)o1	1772715998	HQZYNEYHAPKDAJ-UHFFFAOYSA-N	195.178	0.741	30	50	ACEA	
CCCS(=O)(=O)CC#N	160910	OVGCBSNAUREBIE-UHFFFAOYSA-N	147.199	0.335	30	50	ACEA	in-vitro
CCOC(=O)C(=O)[C@@H](C)C#N	169277635	DOHIIYWAVNJMJZ-YFKPBYRVSA-N	155.153	0.278	30	50	ACEA	
CCOC(=O)[C@]1(C#N)C[C@H]1F	238283810	RJLQSJLETXMONV-VDTYLAMSSA-N	157.144	0.801	30	50	ACEA	
C[C@@H](O)CS	5138812	FETFXNFGOYOOSP-GSVOUGTGSA-N	92.163	0.297	30	50	ACEA	in-vitro
C#CCSC1=NCCN1	44549688	PQGCJIPFHBUGSY-UHFFFAOYSA-N	140.211	0.312	30	50	ACEA	
COC1=CC(=O)C[C@@H](C(=O)O)C1	82200509	BKHQMEKQAGIFLU-RXMQYKEDSA-N	170.164	0.580	30	50	ACEA	
N#CCCC[C@@H](N)C(=O)O	165680637	AAWKBLYYEHJYCW-RXMQYKEDSA-N	142.158	0.092	30	50	ACEA	
CCOC(=O)C1(C#N)CC1	370721	FDZLCIITHLSEQK-UHFFFAOYSA-N	139.154	0.853	30	50	ACEA	
N#Cc1cccc([C@@H](N)CO)c1	72197245	ADGAUJQHSWIQIF-VIFPVBQESA-N	162.192	0.550	30	50	ACEA	
N#C[C@@]1(F)CCNC1	91691275	KSPZEMCRWJMWJF-YFKPBYRVSA-N	114.123	0.212	30	50	ACEA	in-vitro
C=C(C)C(=O)NCNC(=O)C(=C)C	1641086	TURITJIWSQEMDB-UHFFFAOYSA-N	182.223	0.329	30	50	ACEA	in-vitro
CO[C@H](C)CC=O	2045166	VVXNMKJDQVBOLT-RXMQYKEDSA-N	102.133	0.610	30	50	ACEA	
NC1=CCCC/C1=[N+](\[O-])O	100291897	HQVNGBWTRCSNIL-UHFFFAOYSA-N	142.158	0.353	30	50	ACEA	
NS(=O)(=O)C#Cc1ccccc1	164402	ZZUZYEMRHCMVTB-UHFFFAOYSA-N	181.216	0.284	30	50	ACEA	in-vitro
CCCCNCC#N	20044309	SPMMZKAWNAKPJM-UHFFFAOYSA-N	112.176	0.900	30	50	ACEA	
O=C[C@@H]1[C@H]2COC[C@H]21	144351463	HCNKYBNHDIUTPL-STNDOWJSSA-N	112.128	0.078	30	50	ACEA	in-vitro
OC1(C[C@@H]2CO2)CCC1	200388739	PECYOZWDRJGGMQ-ZCFIWIBFSA-N	128.171	0.690	30	50	ACEA	
N#Cc1cccnc1C(=O)O	13542302	MQQNUUHOZRDQQM-UHFFFAOYSA-N	148.121	0.651	30	50	ACEA	in-vitro
N#Cc1ccc(C(=N)N)cc1	34200615	QSIPUCNHTCLHBF-UHFFFAOYSA-N	145.165	0.842	30	50	ACEA	
C=C(CC(=O)OC)C(=O)OC	1699952	ZWWQRMFIZFPUAA-UHFFFAOYSA-N	158.153	0.279	30	50	ACEA	in-vitro
N#CCCOP(=O)(O)O	1757407	NJDPBWLDVFCXNP-UHFFFAOYSA-N	151.058	0.009	30	50	ACEA	in-vitro
C#C[C@H]1CCCNC1	75824263	PJNBXBSBAMXYKY-ZETCQYMHSA-N	109.172	0.619	30	50	ACEA	in-vitro
N#Cc1ccncc1C(=O)O	39140306	JAKDLDWUKSYREG-UHFFFAOYSA-N	148.121	0.651	30	50	ACEA	in-vitro
CCCC(=O)ON1C(=O)CCC1=O	100032567	DYMYLBQTHCJHOQ-UHFFFAOYSA-N	185.179	0.394	30	50	ACEA	biogenic
O1[C@@H]2[C@@H]1[C@H]1[C@H]3[C@H]2[C@H]2[C@H]4O[C@H]4[C@@H]1[C@@H]23	254385815	OQUDOZYKHIOZJM-CXMJUBGRSA-N	162.188	0.273	30	50	ACEA	
N#CCS(=O)(=O)c1ccccn1	95187	SAKACXZDAJXBCI-UHFFFAOYSA-N	182.204	0.379	30	50	ACEA	in-vitro
N#C[C@@H]1CCCNC1	5849353	ZGNXATVKGIJQGC-LURJTMIESA-N	110.160	0.510	30	50	ACEA	in-vitro
N#C[C@H]1CCNC1	26898461	DATJETPTDKFEEF-RXMQYKEDSA-N	96.133	0.119	30	50	ACEA	in-vitro
N#CCCN1CCC(C(=O)O)CC1	31945987	AGQGETBDMBPZLH-UHFFFAOYSA-N	182.223	0.697	30	50	ACEA	
CN(C)C/C=C/C(=O)N1CC(C#N)C1	1775988413	QYIZLEAAMHXZAJ-ONEGZZNKSA-N	193.250	0.086	30	50	ACEA	
CC(C)OC(=O)CS	395104	KLHDJBCAYIXOTA-UHFFFAOYSA-N	134.200	0.868	30	50	ACEA	in-vitro
C[C@@H]1CO[S@](=O)O1	4803080	SJHAYVFVKRXMKG-WVBDSBKLSA-N	122.145	0.000	30	50	ACEA	in-vitro
C=CC[C@@H](CO)C[C@H](O)COC	43763483	LAMGLVHOOFZVIV-BDAKNGLRSA-N	174.240	0.568	30	50	ACEA	
C=CCCNCCOC	53302853	ZLALHXAWUHSBSJ-UHFFFAOYSA-N	129.203	0.799	30	50	ACEA	
Cn1cc(C=O)n2ncc(C#N)c12	1554770924	OTVDIYADSJRMLY-UHFFFAOYSA-N	174.163	0.357	30	50	ACEA	
NC(N)=Nc1ccc([N+](=O)[O-])cc1	5841341	TYWHSGIYNMFJBG-UHFFFAOYSA-N	180.167	0.500	30	50	ACEA	in-vitro
Cc1cnc(C)c(C#N)n1	32184895	NCKKBZUIFHHRBY-UHFFFAOYSA-N	133.154	0.965	30	50	ACEA	
CO[C@H](C=O)[C@@H]1CCOC1	259310112	NRQVWRXPGPHCJH-RNFRBKRXSA-N	144.170	0.237	30	50	ACEA	
C=CCN1C(=O)NC(C)(C)[C@@H]1O	1274612	ALBNDLAJPXRRHB-LURJTMIESA-N	170.212	0.295	30	50	ACEA	
Cc1cc(C)nc(NC(=O)CC#N)n1	19814325	XAYNCBRHNGLKTJ-UHFFFAOYSA-N	190.206	0.946	30	50	ACEA	
CC(=O)/C(C)=N\NC(=S)N(C)C	670412557	SBEDXXBAUIQKSX-YVMONPNESA-N	187.268	0.387	30	50	ACEA	
N#Cc1cnn2cccnc12	334802	RRHORVAOECWFPT-UHFFFAOYSA-N	144.137	0.601	30	50	ACEA	in-vitro
CC(=O)C[n+]1ccccc1	1712526	UMXSWZIKKAZRTE-UHFFFAOYSA-N	136.174	0.563	30	50	ACEA	in-vitro
C[C@]1(C=O)CCS(=O)(=O)C1	258655089	ZSEQCESDDUXRAV-ZCFIWIBFSA-N	162.210	0.010	30	50	ACEA	
N#CCCn1cccc(C(=O)O)c1=O	71873554	NIGZUWVZRNCVLT-UHFFFAOYSA-N	192.174	0.460	30	50	ACEA	
CC(C)(C)C#CCN	95725455	KZIPPJINJOKJRI-UHFFFAOYSA-N	111.188	0.995	30	50	ACEA	in-vitro
Cc1nc(C#N)ccc1C(=O)O	306611496	GMUAEZGQWYAELO-UHFFFAOYSA-N	162.148	0.960	30	50	ACEA	
CC1(C)CC(=O)C2=C(C1)NCC(=O)N2	200654	WASPWCRJAFVBRD-UHFFFAOYSA-N	194.234	0.307	30	50	ACEA	
O=S(=O)(O)C[C@@H](S)CS	4579270	JLVSRWOIZZXQAD-VKHMYHEASA-N	188.295	0.102	30	50	ACEA	world
C1C[C@H]([C@@H]2CO2)CO1	55027049	HEMSSMIBAFJYAM-WDSKDSINSA-N	114.144	0.422	30	50	ACEA	in-vitro
N#CCC(=O)NCc1ccco1	138614	NICPABBXIAAASM-UHFFFAOYSA-N	164.164	0.809	30	50	ACEA	
COC(=O)C1(C#N)CCOCC1	22995853	ZOCVBMSJKWEGQO-UHFFFAOYSA-N	169.180	0.480	30	50	ACEA	in-vitro
CC1=CC(=O)CO1	39271255	DFZCBMOGIYUCLI-UHFFFAOYSA-N	98.101	0.490	30	50	ACEA	
O=C1C=CC(=O)[C@@H]2[C@H]3C[C@@H]([C@@H]4O[C@@H]43)[C@@H]12	216243531	RILVRZHFTNIDIC-CCFBHFLLSA-N	190.198	0.344	30	50	ACEA	
CCOC(=O)[C@@]1(C#N)C[C@@H]1F	238797539	RJLQSJLETXMONV-CAHLUQPWSA-N	157.144	0.801	30	50	ACEA	
N/C(=N\O)[C@@H]1COc2ccccc2O1	13466360	AINNARSDQRBELY-QMMMGPOBSA-N	194.190	0.573	30	50	ACEA	in-vitro
COC(OC)[C@@H](C)C#N	165129248	HARZOGJXMSZKTJ-YFKPBYRVSA-N	129.159	0.765	30	50	ACEA	in-vitro
N#CCCC1(N)CC1	259807604	KTXATVNESKTFMS-UHFFFAOYSA-N	110.160	0.781	30	50	ACEA	
CC(C)(C)O[C@H]1C=CC(=O)[C@@H]1O	6159321	VEHNSQDRQWOJEU-YUMQZZPRSA-N	170.208	0.670	30	50	ACEA	
CC1(C)O[C@H]2C=CC(=O)[C@H]2O1	26896217	UWXUDHGKUWPPGB-NKWVEPMBSA-N	154.165	0.645	30	50	ACEA	
C#Cc1cnn(CC)c1	62605365	GRNLVMIFGKUZFL-UHFFFAOYSA-N	120.155	0.884	30	50	ACEA	in-vitro
CCn1nccc1C(=O)NCC#N	307685248	XXSQCVICEREFQV-UHFFFAOYSA-N	178.195	0.156	30	50	ACEA	
C=CC[C@@H](O)C(=O)O	5157892	VFSVBYJVPHDQQC-SCSAIBSYSA-N	116.116	0.008	30	50	ACEA	
N#Cc1ccc(SCC(N)=O)nc1	95099997	PGXSQCONKBQMMV-UHFFFAOYSA-N	193.231	0.531	30	50	ACEA	
CN1CCN/C1=N\Nc1ccccc1	96027902	RMGBMDMNLLVPFR-UHFFFAOYSA-N	190.250	0.905	30	50	ACEA	
CC(C)(C=O)CO	1592690	JJMOMMLADQPZNY-UHFFFAOYSA-N	102.133	0.204	30	50	ACEA	
N#Cc1ccnc(N)c1	19424559	GEEAYLFEIFJFGP-UHFFFAOYSA-N	119.127	0.535	30	50	ACEA	in-vitro
C=C(C)C1=NCCO1	57052	LPIQIQPLUVLISR-UHFFFAOYSA-N	111.144	0.991	30	50	ACEA	
CCOC(=O)[C@@]1(C)CCC=[N+]1[O-]	2525198	IIPNDONTVPDUFZ-MRVPVSSYSA-N	171.196	0.683	30	50	ACEA	in-vitro
C[Si](C)(C)C#CCO	169743167	ZVGCJDPEKKEYES-UHFFFAOYSA-N	128.247	0.860	30	50	ACEA	
N#Cc1ccc(C(CO)CO)nc1	440703	PZTLWNGPIHXJQP-UHFFFAOYSA-N	178.191	0.021	30	50	ACEA	
N/C(=N\O)c1ccsc1	4218335	KLQUDAATMCQZEF-UHFFFAOYSA-N	142.183	0.843	30	50	ACEA	in-vitro
N#Cc1n[nH]c2c1CCC2	24408467	OEYYFSWAMQIPCS-UHFFFAOYSA-N	133.154	0.770	30	50	ACEA	in-vitro
CN(C)/C=C(\Cl)C=[N+](C)C	30678639	ZCWYTDUBAJRUHF-UHFFFAOYSA-N	161.656	0.971	30	50	ACEA	in-vitro
C=C(C(=O)OC)[C@@H](O)C(C)C	36447975	GTFGWLIGRMYDJX-ZETCQYMHSA-N	158.197	0.733	30	50	ACEA	
C1[C@@H]2O[C@@H]2[C@H]2[C@@H]3C[C@H]([C@H]12)[C@H]1O[C@@H]31	195956199	BQQUFAMSJAKLNB-MSZVMKHESA-N	164.204	0.807	30	50	ACEA	
C#CCOC(=O)Cc1ccc(F)cn1	225467375	FKTYCIQNQQEMMN-UHFFFAOYSA-N	193.177	0.940	30	50	ACEA	
C1CC[C@H]([C@@H]2CO2)OC1	231132630	AOBPJRUSKYFWDU-RQJHMYQMSA-N	128.171	0.954	30	50	ACEA	
CCN(CC)C(=O)NOC(=O)O	3121789	UFOAZFVGYYIGJU-UHFFFAOYSA-N	176.172	0.647	30	50	ACEA	
N#C[C@@H]1CC[C@@H]1C(=O)O	87924741	IGBHPXFFSBIMKR-WHFBIAKZSA-N	125.127	0.621	30	50	ACEA	in-vitro
N#C[C@H]1C[C@H](C(=O)O)C1	1857782896	AJZROLCXFIZNQX-URHBZAFASA-N	125.127	0.621	30	50	ACEA	
C=C1CN(C#N)CC(=C)CN(C#N)C1	15778860	VKEZVFAYSMQCHD-UHFFFAOYSA-N	188.234	0.679	30	50	ACEA	
N#Cc1ccc(NN)cc1F	34348282	XKDHTIZJANLUPZ-UHFFFAOYSA-N	151.144	0.983	30	50	ACEA	in-vitro
N#CC[C@H]1CCCNC1	71257492	HZJOVDAZLMBPPZ-SSDOTTSWSA-N	124.187	0.900	30	50	ACEA	in-vitro
NC(=NO)c1ccc(C=NO)cc1	382589942	VSSRMISGFCHEFY-UHFFFAOYSA-N	179.179	0.589	30	50	ACEA	
CN(C)CCC#N	1555372	MTPJEFOSTIKRSS-UHFFFAOYSA-N	98.149	0.462	30	50	ACEA	in-vitro
CCOC(=O)[C@@H]1CCCN(CC#N)C1	19512844	JWAIADWIXLFQJB-SECBINFHSA-N	196.250	0.785	30	50	ACEA	in-vitro
C=CCCC(=O)NC	80086804	WMSBZEVWAHDCGZ-UHFFFAOYSA-N	113.160	0.699	30	50	ACEA	
C=C[C@@H]1O[C@H]2[C@@H]3C[C@@H]([C@@H]4O[C@H]43)[C@H]2O1	254293535	XCASRRBFHDBWLQ-KUVLIMKZSA-N	180.203	0.700	30	50	ACEA	
N#CC1(CCF)CNC1	685952185	ZSQMHQUKFWEFNQ-UHFFFAOYSA-N	128.150	0.459	30	50	ACEA	
C=C(C)CO	1661231	BYDRTKVGBRTTIT-UHFFFAOYSA-N	72.107	0.555	30	50	ACEA	
CC(C)CNC(=O)CC#N	5907808	YCGSMOIWEZRTSG-UHFFFAOYSA-N	140.186	0.672	30	50	ACEA	in-vitro
Cn1nccc1[C@@H]1OCC[C@H]1C=O	238850811	CSYDHBQPGZPIHK-IONNQARKSA-N	180.207	0.697	30	50	ACEA	
N#CCc1cnccn1	33487041	IMDVGMNGUNXHQJ-UHFFFAOYSA-N	119.127	0.543	30	50	ACEA	in-vitro
Cn1ccc2cnc(C#N)nc21	238552154	SXSNODQCHOUZIL-UHFFFAOYSA-N	158.164	0.840	30	50	ACEA	
C[C@@]1(C#N)CCC(=O)N1	8616915	BXKKJJWDNAORNS-LURJTMIESA-N	124.143	0.179	30	50	ACEA	in-vitro
C#CC1(O)CCOCC1	34581060	SWJWVPMUAUALKX-UHFFFAOYSA-N	126.155	0.161	30	50	ACEA	in-vitro
N#Cc1cc2cn[nH]c2cn1	89157545	MMHFIJOAWVYGEO-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	in-vitro
CC1=CC(=O)[C@H](C)O1	100009149	ASOSVCXGWPDUGN-YFKPBYRVSA-N	112.128	0.878	30	50	ACEA	endogenous,in-man
C#C[B-](C#C)(C#C)C#C	169794753	PHDUQIUZQMNJAK-UHFFFAOYSA-N	110.932	0.125	30	50	ACEA	in-vitro
c1ccc([B-]23OCCN2CCO3)cc1	195436598	UROHBLLLQWCBJP-UHFFFAOYSA-N	190.031	0.195	30	50	ACEA	
NCC#C[C@H]1CCCCO1	258172819	LPCMPTYOUYGWQC-MRVPVSSYSA-N	139.198	0.518	30	50	ACEA	
N#CC[C@H](N)c1ccccn1	71495356	JQFYCENTMKDUBW-ZETCQYMHSA-N	147.181	0.995	30	50	ACEA	
C#CCN1CCC[C@@H](C(=O)OC)C1	112336929	PNCOYPCTFNKJQQ-SECBINFHSA-N	181.235	0.505	30	50	ACEA	
N#CC[C@@H]1CCOC1	49584869	RWNLNUQZBGAUKN-ZCFIWIBFSA-N	111.144	0.937	30	50	ACEA	in-vitro
CC1(C)O[C@@H]2CO[C@H]([C@H]3CO3)[C@@H]2O1	245253929	TZCGMHLATFFNHL-WCTZXXKLSA-N	186.207	0.304	30	50	ACEA	
C=CCOCC(O)COCC=C	2575209	OFLGYLDXUIXHQY-UHFFFAOYSA-N	172.224	0.753	30	50	ACEA	
C[n+]1ccc([S+](C)C)cc1	4826581	YKZGLIXGXIWBTM-UHFFFAOYSA-N	155.266	0.748	30	50	ACEA	
N#Cc1ncc2cc[nH]c2n1	89223972	YVXHGUNTDXWPJV-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	
C=CCN1C(=O)C(=O)[C@@H]2C=CC=C[C@@H]21	4825534	IQCGMUPTHFNNDH-BDAKNGLRSA-N	189.214	0.695	30	50	ACEA	
CC(=O)/C=C\N	17823645	NGUGWHFIVAQVMN-IHWYPQMZSA-N	85.106	0.048	30	50	ACEA	
C=C1CN=C(N2CC(C)(C#N)C2)NC1	1776004039	LRVHVYUWBZRAEQ-UHFFFAOYSA-N	190.250	0.347	30	50	ACEA	
N#CCSCC(=O)O	19268305	JRRFRAHROZUYJH-UHFFFAOYSA-N	131.156	0.328	30	50	ACEA	in-vitro
Cc1c(C(=O)O)c[nH]c(=O)c1C#N	66324823	MPDUSZMEFYFEBK-UHFFFAOYSA-N	178.147	0.253	30	50	ACEA	in-vitro
N#Cc1cc(C#N)[nH]n1	166756414	LBSASQXIHJDQCN-UHFFFAOYSA-N	118.099	0.153	30	50	ACEA	in-vitro
COC1=C(OC)C(=O)C(C)=CC1=O	155259	UIXPTCZPFCVOQF-UHFFFAOYSA-N	182.175	0.589	30	50	ACEA	in-vitro,metabolite
COC(=O)CC#N	1666590	ANGDWNBGPBMQHW-UHFFFAOYSA-N	99.089	0.073	30	50	ACEA	in-vitro
CC(=O)c1cc(C#N)c(=O)[nH]c1C	95626697	BPHCKZKXAHIRPD-UHFFFAOYSA-N	176.175	0.758	30	50	ACEA	in-vitro
C#C[C@@H](O)C(C)C	1621717	UTIFIONYBLSHIL-ZCFIWIBFSA-N	98.145	0.637	30	50	ACEA	in-vitro
C=CCNC(C)=O	1684558	DVQCXAUFUOFSDW-UHFFFAOYSA-N	99.133	0.309	30	50	ACEA	
CO[C@@H](C)C#N	2382897	SFPQDYSOPQHZAQ-BYPYZUCNSA-N	85.106	0.545	30	50	ACEA	in-vitro
CC1(C#CC(=O)O)CC1	306721697	FCSVUAMWKKTMKM-UHFFFAOYSA-N	124.139	0.875	30	50	ACEA	in-vitro
C#CC1CC(N)C1	1535643290	GLUARTMYGSYNED-UHFFFAOYSA-N	95.145	0.357	30	50	ACEA	
C=CC(=O)N[C@@H](C#N)[C@H]1CCOC1	1875267060	CBOGZRJTPUIEMP-YUMQZZPRSA-N	180.207	0.217	30	50	ACEA	
N#Cc1ccc[nH]c1=O	12471465	DYUMBFTYRJMAFK-UHFFFAOYSA-N	120.111	0.247	30	50	ACEA	in-vitro
COC(=O)C#Cc1ccc(C)nc1	22016074	POFUEDIDZRDERH-UHFFFAOYSA-N	175.187	0.915	30	50	ACEA	
CCO/C(C)=N/O	96034861	QWKAVVNRCKPKNM-SNAWJCMRSA-N	103.121	0.831	30	50	ACEA	
COC(=O)/C(O)=C\C(C)=O	136346112	MDDGCJKFWXCCGN-HWKANZROSA-N	144.126	0.190	30	50	ACEA	
C1[C@@H]2O[C@@H]2[C@@H]2[C@@H]1[C@H]1C[C@H]2[C@@H]2O[C@H]21	245189223	BQQUFAMSJAKLNB-RDRUWLKNSA-N	164.204	0.807	30	50	ACEA	
CC#CCOc1ncccc1CN	263623778	KQKLKKXCMPRKKE-UHFFFAOYSA-N	176.219	0.942	30	50	ACEA	
SCCOCCS	4362791	CNDCQWGRLNGNNO-UHFFFAOYSA-N	138.257	0.863	30	50	ACEA	
CC(C)COS(C)(=O)=O	5759449	PZMKMCFRTKGVOL-UHFFFAOYSA-N	152.215	0.619	30	50	ACEA	in-vitro
Cc1cc(=O)[nH]c(C)c1C#N	297036	OSLDZOOVQHCMAM-UHFFFAOYSA-N	148.165	0.863	30	50	ACEA	in-vitro
C#CCNC(=O)c1ccccc1N	2580720	PTBKEYHFNHZYAW-UHFFFAOYSA-N	174.203	0.632	30	50	ACEA	in-vitro
N/N=C1\N=C(N)c2ccccc21	12374338	WTEDFNFANQTEGF-UHFFFAOYSA-N	160.180	0.026	30	50	ACEA	
N#Cc1nc(Cl)cnc1N	44830650	OKSPUZDERJZNPO-UHFFFAOYSA-N	154.560	0.584	30	50	ACEA	in-vitro
Cc1[nH]cnc1C#N	83267228	KODWZZOTTOSNLW-UHFFFAOYSA-N	107.116	0.590	30	50	ACEA	in-vitro
CC#CC(=O)N1CCCC[C@@H]1C(=O)O	232587848	YUTNHLWCNVJACB-MRVPVSSYSA-N	195.218	0.475	30	50	ACEA	
C=C1C[C@@H](C)OC1=O	1561234	KYLUHLJIAMFYKW-RXMQYKEDSA-N	112.128	0.878	30	50	ACEA	in-vitro
CCCC(=N\O)/C(N)=N/O	40451220	CIYTYIRJXZEZEB-QPJJXVBHSA-N	145.162	0.363	30	50	ACEA	
N#CCC(=O)[C@H]1CCOC1	48627007	FUXCNUVQVSLRSP-LURJTMIESA-N	139.154	0.506	30	50	ACEA	
C#CC[C@@]1(C(=O)OC)CCNC1	1536221842	JTJSXNMZHAXGFR-SECBINFHSA-N	167.208	0.162	30	50	ACEA	
O=C[C@@H]1CCC2(COC2)OC1	1857787473	VKFDRVZKBTYXLU-ZETCQYMHSA-N	156.181	0.381	30	50	ACEA	
CC(C)(C#N)[C@@H]1COCC12OCCO2	299805440	OKGQZCNOTOUBQV-QMMMGPOBSA-N	197.234	0.926	30	50	ACEA	
COC(C/N=C/N(C)C)OC	606241638	LSTHYBRQJUNCEH-SOFGYWHQSA-N	160.217	0.195	30	50	ACEA	
CC#CC(=O)N[C@H](C)c1cnnn1C	1875365948	VJZAMZZSJSWLNN-SSDOTTSWSA-N	192.222	0.016	30	50	ACEA	
C#CCOC(=O)CCCC(=O)O	2480843	NSOMEWNTKMQRTL-UHFFFAOYSA-N	170.164	0.418	30	50	ACEA	
C=CCN/C(S)=N/CCO	13597232	VUVPNTYTOUGMDG-UHFFFAOYSA-N	160.242	0.040	30	50	ACEA	
N#C[C@@H](N)C1CC(F)(F)C1	44830675	KGGPTXQEQKSAID-RXMQYKEDSA-N	146.140	0.883	30	50	ACEA	in-vitro
COc1ccc(C(=O)NCC#N)nc1	1775988610	GQRCRPNRBYFXOR-UHFFFAOYSA-N	191.190	0.344	30	50	ACEA	
SCCN1CCOCC1	20268694	YZVWMFBVTTUSAW-UHFFFAOYSA-N	147.243	0.248	30	50	ACEA	
C=CC(=O)N1CC(C)(C#N)C1	1335866765	LANCUACQMOGMAV-UHFFFAOYSA-N	150.181	0.544	30	50	ACEA	
N#CCC(=O)Nc1cccnc1	50447	QLZYGZVAUQLYOD-UHFFFAOYSA-N	161.164	0.934	30	50	ACEA	in-vitro
N#Cc1cc(N)cc(N)c1	39333579	PWINPIZUWNKSPS-UHFFFAOYSA-N	133.154	0.723	30	50	ACEA	
CC(C)(C#N)N=NC(N)=O	299888275	CKSAKVMRQYOFBC-UHFFFAOYSA-N	140.146	0.819	30	50	ACEA	
O[C@H](CF)CS	642886464	UJIGCTAAMRRVMN-GSVOUGTGSA-N	110.153	0.247	30	50	ACEA	
COC(=O)CCC=O	2572126	DLZVZNAPRCRXEG-UHFFFAOYSA-N	116.116	0.139	30	50	ACEA	in-vitro
C1CC2(CCO1)CO2	5134271	DMADJUKSPHZYSK-UHFFFAOYSA-N	114.144	0.566	30	50	ACEA	in-vitro
O=CCn1c(=O)oc2ccccc21	19091428	WQBHOOOBGMMTRI-UHFFFAOYSA-N	177.159	0.793	30	50	ACEA	in-vitro
CC[C@@H](C#N)n1cc(N)nn1	685952436	KZLAFSJMLPPWID-YFKPBYRVSA-N	151.173	0.335	30	50	ACEA	
N/C(=N\O)c1ccc(O)c(O)c1	3925833	JOAASNKBYBFGDN-UHFFFAOYSA-N	168.152	0.192	30	50	ACEA	in-vivo
N#Cc1ccc(CC(=O)C(=O)O)cc1	37115665	YMOQJIWHKXKWDN-UHFFFAOYSA-N	189.170	0.754	30	50	ACEA	
C=CCOC(=O)[C@@H](O)C=C	1598480	HOAPRVOMYGIBCZ-LURJTMIESA-N	142.154	0.263	30	50	ACEA	in-vitro
C=CCC#CCCO	34294390	VULLDQGGFJMZTD-UHFFFAOYSA-N	110.156	0.948	30	50	ACEA	
N#CCc1ccc(CC(N)=O)cc1	44069421	QNLWFGMDHQLLHX-UHFFFAOYSA-N	174.203	0.780	30	50	ACEA	in-vitro
C=CCC1(CO)COC1	116453613	ZNCGFMCGFIYISZ-UHFFFAOYSA-N	128.171	0.571	30	50	ACEA	
C=CC1(N)CCOCC1	1535054656	POBRGJPTUPPFOR-UHFFFAOYSA-N	127.187	0.680	30	50	ACEA	
CC12CC(C#N)(C1)C1(CNC1)O2	1772770684	MLAFVFFLSRIUOO-UHFFFAOYSA-N	164.208	0.421	30	50	ACEA	
CC(C)n1ncc(C#N)c1N	33358837	HWLUYAARRNLXJL-UHFFFAOYSA-N	150.185	0.918	30	50	ACEA	in-vitro
C=C(C(=O)OC)[C@H](O)C(C)C	38522775	GTFGWLIGRMYDJX-SSDOTTSWSA-N	158.197	0.733	30	50	ACEA	
O=C1C=C[C@H]2[C@H]1[C@H]1C=C[C@H]2[C@H]1O	101044196	OEFIDCSTXSWVTG-WUNMTQJUSA-N	162.188	0.534	30	50	ACEA	
C=CCN1C[C@H](C(=O)O)CC1=O	3662646	NQPNARIZMOTIPS-ZCFIWIBFSA-N	169.180	0.106	30	50	ACEA	in-vitro
Cc1cc(O)n(C)c(=O)c1C#N	96328784	RTTKVNNZRGYCTK-UHFFFAOYSA-N	164.164	0.271	30	50	ACEA	
CN(C)c1ocnc1C#N	1775977743	WAVAJAXBYKTUBN-UHFFFAOYSA-N	137.142	0.612	30	50	ACEA	
N[C@H](CS)CCS	95100019	VGLCUHJZKWYDPC-BYPYZUCNSA-N	137.273	0.563	30	50	ACEA	in-vitro
CNC(=O)c1cc(C#N)c[nH]1	306365633	DYFHRIAPCWUAAE-UHFFFAOYSA-N	149.153	0.246	30	50	ACEA	
CN1CCC(C/C(N)=N/O)CC1	47218850	OZOVEEGYIBBXPG-UHFFFAOYSA-N	171.244	0.465	30	50	ACEA	in-vitro
N/C(=N/O)c1ccco1	16082801	BYRPNZFONPLHNA-UHFFFAOYSA-N	126.115	0.374	30	50	ACEA	in-vitro
C=C(C(=O)OC)[C@@H](C)CO	39017206	SQYGULMFDBNDHS-YFKPBYRVSA-N	144.170	0.344	30	50	ACEA	
N#Cc1ccc2c(c1)C(=O)NC2	66338904	OBXKDLJQBYJDHR-UHFFFAOYSA-N	158.160	0.802	30	50	ACEA	
c1ccc(B2OCCNCCO2)cc1	196192982	XPIHVYSMTIFCST-UHFFFAOYSA-N	191.039	0.018	30	50	ACEA	
CCOC(=O)C[n+]1ccccc1	1674154	YVYHSLJKEUXGQB-UHFFFAOYSA-N	166.200	0.537	30	50	ACEA	
CCOC(=O)[C@H](C)[N+](=O)[O-]	1691713	ZXBGJDZWJJFFQY-BYPYZUCNSA-N	147.130	0.215	30	50	ACEA	in-vitro
C=CCOC(=O)N1CCC(N)CC1	2391922	XKLGRJGBMKOQDK-UHFFFAOYSA-N	184.239	0.732	30	50	ACEA	
C#C[C@@](C)(O)[C@H](O)CC	5337440	ICXQQXHKYXGIFH-RNFRBKRXSA-N	128.171	0.142	30	50	ACEA	
COc1ncc(C#N)cn1	35322991	OZEMKEGUQJZPIV-UHFFFAOYSA-N	135.126	0.357	30	50	ACEA	in-vitro
CC1=C(O)C(=O)[C@@H](C)O1	84397754	INAXVXBDKKUCGI-GSVOUGTGSA-N	128.127	0.764	30	50	ACEA	endogenous,in-man
C=C[C@@H]1CC[C@H](N)[C@@H](O)C1	170624047	UNVMHXUHSBMTLX-CSMHCCOUSA-N	141.214	0.661	30	50	ACEA	
O1[C@H]2[C@H]3[C@@H]4[C@H]5[C@H]3[C@@H]3O[C@@H]3[C@H]5[C@@H]4[C@H]12	254385827	OQUDOZYKHIOZJM-RZNGSRSJSA-N	162.188	0.273	30	50	ACEA	
N#Cc1ccc2c(c1)NC(=O)CO2	39147851	WCBILQWUWLALFZ-UHFFFAOYSA-N	174.159	0.889	30	50	ACEA	
C[C@]1(C#N)CCNC1	91691269	FVPYQTSLDMVWBM-ZCFIWIBFSA-N	110.160	0.510	30	50	ACEA	in-vitro
c1cncc(B2OCCCO2)c1	169809880	ZUUZNOFTKGDLLN-UHFFFAOYSA-N	162.985	0.214	30	50	ACEA	in-vitro
C=CCN(C)C	1665000	GBCKRQRXNXQQPW-UHFFFAOYSA-N	85.150	0.734	30	50	ACEA	in-vitro
N/C(=N/O)c1cc([N+](=O)[O-])ccc1N	4912404	BKFDDEFGQUUDRI-UHFFFAOYSA-N	196.166	0.272	30	50	ACEA	
C/C(=N\O)c1nonc1C	5361140	MYHXUYAGTIWVIR-ZZXKWVIFSA-N	141.130	0.576	30	50	ACEA	
Cc1cc(=O)n2nc(C)c(C#N)c2[nH]1	100782365	FNQCGUGHRWRHIJ-UHFFFAOYSA-N	188.190	0.511	30	50	ACEA	
C[C@H](CS)C(=O)O	2567310	MHRDCHHESNJQIS-GSVOUGTGSA-N	120.173	0.637	30	50	ACEA	in-vitro
CCOC(=O)[C@@H]1C[C@@H]1C=O	4528550	MDWXTLNIZCHBJE-PHDIDXHHSA-N	142.154	0.385	30	50	ACEA	in-vitro
C#CC[C@@H](CO)NC(=O)OC(C)(C)C	16697212	AMHAWCRGUQTPAH-QMMMGPOBSA-N	199.250	0.895	30	50	ACEA	in-vitro
N#CC[C@@H]1CCCNC1	71257493	HZJOVDAZLMBPPZ-ZETCQYMHSA-N	124.187	0.900	30	50	ACEA	in-vitro
N#Cc1nccnc1C#N	332064	OTVZGAXESBAAQQ-UHFFFAOYSA-N	130.110	0.220	30	50	ACEA	in-vitro
O=CC(C=O)c1ccccn1	100000517	ZQMMLUFYTCOQTB-UHFFFAOYSA-N	149.149	0.563	30	50	ACEA	
C=C(C)CS(=O)(=O)O	1577237	XEEYSDHEOQHCDA-UHFFFAOYSA-N	136.172	0.450	30	50	ACEA	in-vitro
N#Cc1n[nH]c2ncccc12	24553741	PVFRYQNNVUSEJD-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	
N#C[C@@H]1NC[C@@H]2C[C@@H]21	39408673	JFUYLMCSIHJLOX-ZLUOBGJFSA-N	108.144	0.118	30	50	ACEA	in-vitro
O=C1[C@H]2C=C[C@H]1[C@@H]1C(=O)C=C[C@@H]21	105195436	CQDFTDKTCBPRCW-BMLSCUAFSA-N	160.172	0.743	30	50	ACEA	
C1C[C@@H]2O[C@@H]2C[C@H]1[C@@H]1CO1	8580537	OECTYKWYRCHAKR-HSNKUXOKSA-N	140.182	0.953	30	50	ACEA	in-vitro
C#C[C@@H](N)[C@H]1CCCCO1	130260827	JCBSSBZAQMJQCB-HTQZYQBOSA-N	139.198	0.516	30	50	ACEA	
N#Cc1c(N)nc(N)nc1Cl	142439787	GHPANXXDQMHDBH-UHFFFAOYSA-N	169.575	0.166	30	50	ACEA	
N#Cc1ccnc(CCO)c1	145186346	KPSOONUOXAFJLS-UHFFFAOYSA-N	148.165	0.488	30	50	ACEA	in-vitro
N#C[C@H]1OC12CCOCC2	114016303	IPHRJNDSVHURSO-ZCFIWIBFSA-N	139.154	0.458	30	50	ACEA	in-vitro
C#C[C@@H](CN)C(C)C	230963542	YKVWAKRADDKQQR-ZETCQYMHSA-N	111.188	0.851	30	50	ACEA	
O=C[C@@H]1CCOC1	2577059	GSUBXIVOZXWGKF-YFKPBYRVSA-N	100.117	0.222	30	50	ACEA	
C#CCOCC(C)=O	3121853	VFZOZBBQWOKDRK-UHFFFAOYSA-N	112.128	0.225	30	50	ACEA	
COc1ccc(/C(N)=N\O)cc1OC	6784775	REKFOHFJHBBXOR-UHFFFAOYSA-N	196.206	0.798	30	50	ACEA	in-vitro
N#CCC(=O)Nc1ccncc1	143754	NXYFYWIFFJYFCE-UHFFFAOYSA-N	161.164	0.934	30	50	ACEA	
N#CCc1ccnnc1	72193721	TVQXLINRIUVLHP-UHFFFAOYSA-N	119.127	0.543	30	50	ACEA	in-vitro
CN(C)c1oc(CC#N)nc1C#N	958719685	ZSAYHWNWEBZSGW-UHFFFAOYSA-N	176.179	0.678	30	50	ACEA	
N#C[C@H]1CNCC(F)(F)C1	95698523	FYWZEBHENHNDAS-YFKPBYRVSA-N	146.140	0.755	30	50	ACEA	
O=C1C=C(O)[C@@H]2[C@H]1[C@H]1CC[C@H]2O1	238667167	KTJBNTLXOQVJBE-LURQLKTLSA-N	166.176	0.805	30	50	ACEA	
Cc1c(C#N)ccnc1N	306639817	ILIYIHONEKQBTP-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	
N#Cc1ccccc1CCC(N)=O	3165111	UWZHNIQNSARRJX-UHFFFAOYSA-N	174.203	0.976	30	50	ACEA	
OCC#Cc1cnc2cccnc2c1	66054467	FKSXJOBJORBUKZ-UHFFFAOYSA-N	184.198	0.974	30	50	ACEA	in-vitro
CC1(C)OB(CN)OC1(C)C	202405397	KUPPDIFJIGRZOW-UHFFFAOYSA-N	157.022	0.577	30	50	ACEA	in-vitro
COC(=O)/N=C/N(C)C	204336256	AIEYRRTZNCAQEM-GQCTYLIASA-N	130.147	0.343	30	50	ACEA	
O=S(=O)(O)C[C@H](S)CS	3873646	JLVSRWOIZZXQAD-GSVOUGTGSA-N	188.295	0.102	30	50	ACEA	world
Cc1oncc1C#N	83267233	RJPKYXYLTAIWCT-UHFFFAOYSA-N	108.100	0.855	30	50	ACEA	in-vitro
N#Cc1c[nH]c(C(=O)N2CCC2)c1	306407376	YWSYGCBGAOSGTQ-UHFFFAOYSA-N	175.191	0.732	30	50	ACEA	
N#CC1CCNCC1	4290653	FSDNTQSJGHSJBG-UHFFFAOYSA-N	110.160	0.510	30	50	ACEA	in-vitro
C1C[C@@H]([C@H]2CO2)CO1	55027051	HEMSSMIBAFJYAM-PHDIDXHHSA-N	114.144	0.422	30	50	ACEA	in-vitro
CC(=O)C1=C(C)NC(=O)[C@@H]1CC(=O)O	100011332	OQNGSPJQFGPEJW-ZCFIWIBFSA-N	197.190	0.070	30	50	ACEA	in-vitro
C#CC[C@]1(C(=O)OC)CCCCN1	642846023	DANRTVVPKXIKJW-SNVBAGLBSA-N	181.235	0.695	30	50	ACEA	
CCOC(=O)[C@H](C)S	4802725	LXXNWCFBZHKFPT-BYPYZUCNSA-N	134.200	0.868	30	50	ACEA	endogenous,in-man
O=C[C@@H]1C[C@]12CCOC2	211630938	XTKMNWFNYKEXLN-BQBZGAKWSA-N	126.155	0.612	30	50	ACEA	
CC1(C=O)CSC1	257865535	WTGDTEZZCUWFSZ-UHFFFAOYSA-N	116.185	0.938	30	50	ACEA	
COc1ccn(C)c(=O)c1C#N	113473	PETSAYFQSGAEQY-UHFFFAOYSA-N	164.164	0.266	30	50	ACEA	in-man,metabolite
N#Cc1cccnn1	26460099	PJESVVYWPFAJCS-UHFFFAOYSA-N	105.100	0.348	30	50	ACEA	in-vitro
C#CCOC(=O)C=C	1766085	WPBNLDNIZUGLJL-UHFFFAOYSA-N	110.112	0.349	30	50	ACEA	
N#C[C@@H]1CNCCC1=N	31719652	AXDAIIMFNFQFTD-RXMQYKEDSA-N	123.159	0.139	30	50	ACEA	in-vitro
C[S+](C)(C)=O	100006210	YRYSAWZMIRQUBO-UHFFFAOYSA-N	93.171	0.375	30	50	ACEA	in-vitro
CN(C)/C=N/C(=S)/N=C/N(C)C	100008674	XZJKOXKEGOLKDB-XVYDYJIPSA-N	186.284	0.451	30	50	ACEA	in-vitro
N#Cc1ccc(OCC(N)=O)c(F)c1	225240332	DQGOGANNRVXSGT-UHFFFAOYSA-N	194.165	0.561	30	50	ACEA	
CC(C)(S)[C@@H](N)C(=O)O	114127	VVNCNSJFMMFHPL-VKHMYHEASA-N	149.215	0.107	30	50	ACEA	fda,metabolite
CC(C)(C)[S@@](=O)N=C1COC1	67174026	VKUZMNXQGKBLHN-NSHDSACASA-N	175.253	0.920	30	50	ACEA	in-vitro
C#Cc1ccn[nH]1	79668396	KUOWLAMMSCRRFS-UHFFFAOYSA-N	92.101	0.391	30	50	ACEA	in-vitro
O=C[C@@]1([C@@H]2CCCO2)CCCO1	238657370	LZYPCMDLBWCMJM-DTWKUNHWSA-N	170.208	0.914	30	50	ACEA	
O=C1C=C(O)C(=O)C=C1O	1727813	QFSYADJLNBHAKO-UHFFFAOYSA-N	140.094	0.022	30	50	ACEA	biogenic,in-vitro
CC#CC(=O)Nc1cn[nH]c1	227878816	HIUSBNASCLBXMY-UHFFFAOYSA-N	149.153	0.372	30	50	ACEA	
N#Cc1cccc(N2CCNCC2)c1	15443137	LJUHEEFEADORHV-UHFFFAOYSA-N	187.246	0.968	30	50	ACEA	in-vitro
O=C1[C@H]2CCCC[C@H]2C(=O)N1O	18156138	DBWVTDFTWIVIQA-OLQVQODUSA-N	169.180	0.551	30	50	ACEA	in-vitro
Cc1oncc1/C=N/O	1857782400	IUQANFVYTAXOSI-QHHAFSJGSA-N	126.115	0.791	30	50	ACEA	
C#Cc1nccnc1N	40448283	JIXOVARXVOUXKF-UHFFFAOYSA-N	119.127	0.040	30	50	ACEA	
C=CC[C@@H](C(=O)O)N(C)C	113893618	BBNCGVJMVZHEFU-LURJTMIESA-N	143.186	0.577	30	50	ACEA	
C=CCNC(=O)c1ccc(N)cc1O	219339576	PDIGMQNJZZEBHY-UHFFFAOYSA-N	192.218	0.890	30	50	ACEA	
C#CC1COC1	237998879	XUMRITXCAKXWFU-UHFFFAOYSA-N	82.102	0.266	30	50	ACEA	
C=C(C)C(=O)OCCOC	1608910	YXYJVFYWCLAXHO-UHFFFAOYSA-N	144.170	0.752	30	50	ACEA	investigational
C=CCN1C[C@@H](C(=O)O)CC1=O	3662645	NQPNARIZMOTIPS-LURJTMIESA-N	169.180	0.106	30	50	ACEA	in-vitro
COc1cc[nH]c(=O)c1C#N	12471710	MWGIDWPSRDMIQN-UHFFFAOYSA-N	150.137	0.255	30	50	ACEA	in-vitro
O=C(O)C[n+]1cccc(Cl)c1	15781032	SJQLDERLACIPCK-UHFFFAOYSA-O	172.591	0.712	30	50	ACEA	
C/N=C(/N)c1ccccn1	32166315	AOXRCUZMJRAEQZ-UHFFFAOYSA-N	135.170	0.417	30	50	ACEA	
C/N=C(/N)c1ccncc1	32498075	FHMWOUZNXNFWEF-UHFFFAOYSA-N	135.170	0.417	30	50	ACEA	
Cc1nn(C)c(N)c1C#N	1576947	FZJSBIMCUGPBKX-UHFFFAOYSA-N	136.158	0.182	30	50	ACEA	in-vitro
CO/C=C/C(C)=O	1693783	VLLHEPHWWIDUSS-ONEGZZNKSA-N	100.117	0.736	30	50	ACEA	
COc1ccccc1/C(N)=N/O	4204606	NFAJEYBUPFIZNQ-UHFFFAOYSA-N	166.180	0.790	30	50	ACEA	in-vitro
N#C[C@H]1CNCCC1=N	15994459	AXDAIIMFNFQFTD-YFKPBYRVSA-N	123.159	0.139	30	50	ACEA	in-vitro
N#CC[C@H]1CCS(=O)(=O)C1	36896212	XDMQEOQJTQCQGO-LURJTMIESA-N	159.210	0.335	30	50	ACEA	
C=C(C)CN1C[C@H](C(=O)O)CC1=O	65408913	XKOQRFKYLNVHSA-SSDOTTSWSA-N	183.207	0.496	30	50	ACEA	
O/N=C/c1ccccn1	100014510	MTFJSAGADRTKCI-VMPITWQZSA-N	122.127	0.890	30	50	ACEA	in-vitro
C#CCN1C[C@H]2C[C@@H]2C1	306721181	HRUOHVGPRWBSAB-HTQZYQBOSA-N	121.183	0.571	30	50	ACEA	
N#CCC(=O)NC[C@@H]1CCCO1	143842	WQPYFXKRRMIJFM-ZETCQYMHSA-N	168.196	0.195	30	50	ACEA	in-vitro
N#CCCOCCC#N	1688362	BCGCCTGNWPKXJL-UHFFFAOYSA-N	124.143	0.830	30	50	ACEA	in-vitro
N#Cc1cc(C#N)ncn1	39053206	SGSGBVWZOXLFHI-UHFFFAOYSA-N	130.110	0.220	30	50	ACEA	in-vitro
C#Cc1cnc(OC)cn1	72265968	CGBDPVUIUFCVQS-UHFFFAOYSA-N	134.138	0.467	30	50	ACEA	in-vitro
CSc1c(C#N)c(N)nn1C	96283	BIQAGSSFDBPDNT-UHFFFAOYSA-N	168.225	0.596	30	50	ACEA	in-vitro
OC[C@@H](S)CS	901555	WQABCVAJNWAXTE-GSVOUGTGSA-N	124.230	0.207	30	50	ACEA	fda,metabolite
Oc1cccc(C=Nn2cnnc2)c1	14137639	VQKBHLPSAZGWEG-UHFFFAOYSA-N	188.190	0.866	30	50	ACEA	
C#C[C@@H]1CCC[C@H]1O	3106322	JRZIIUSKYKGRDH-RNFRBKRXSA-N	110.156	0.781	30	50	ACEA	in-vitro
C#CC[C@@H](CO)NC[C@H]1CCSC1	585118371	LYBDXJNXNYLQTA-ZJUUUORDSA-N	199.319	0.713	30	50	ACEA	
C(C#Cc1c[nH]cn1)#Cc1c[nH]cn1	888084647	RBHKLHKXLDQUKO-UHFFFAOYSA-N	182.186	0.536	30	50	ACEA	
COC(=O)[C@H](C#N)C1CCNCC1	215537723	BWLGAPAJRQQLDL-MRVPVSSYSA-N	182.223	0.299	30	50	ACEA	
CC1(C)O[C@H]2[C@@H](CO[C@@H]2[C@H]2CO2)O1	245253930	TZCGMHLATFFNHL-XUTVFYLZSA-N	186.207	0.304	30	50	ACEA	
CC(=O)NCCS	4501360	AXFZADXWLMXITO-UHFFFAOYSA-N	119.189	0.052	30	50	ACEA	in-vitro
Cc1cc(C#N)c(=O)[nH]c1C	5646404	BUGNNHLZTBPABI-UHFFFAOYSA-N	148.165	0.863	30	50	ACEA	in-vitro
C=CCN(CCO)C(C)C	49801996	KYLRITGUBWGZQQ-UHFFFAOYSA-N	143.230	0.875	30	50	ACEA	
N#Cc1cnc2c(c1)OCCO2	66054341	PEUMBPSFICEIOM-UHFFFAOYSA-N	162.148	0.724	30	50	ACEA	in-vitro
Nc1nonc1/C(Cl)=N\O	100706366	LVNWHKAEEDWAGF-QHHAFSJGSA-N	162.536	0.026	30	50	ACEA	
N#CC(c1ccccc1)=[N+]([O-])O	5373911	ACAZKRLDTNNKNS-UHFFFAOYSA-N	162.148	0.899	30	50	ACEA	
C=CCN1CC[C@@H](CN)C1	40543302	SQSLLTYAXASINB-QMMMGPOBSA-N	140.230	0.453	30	50	ACEA	in-vitro
CC#CC(=O)N[C@H]1CCC[C@]1(C)O	1875367905	XYZKRDFDZZUWJR-WPRPVWTQSA-N	181.235	0.429	30	50	ACEA	
C#C[C@@](C)(O)[C@@H](O)CC	404570	ICXQQXHKYXGIFH-NKWVEPMBSA-N	128.171	0.142	30	50	ACEA	
C=C(Br)C[C@@H](N)C(=O)O	1584102	YTCSGBSYHNQHFD-SCSAIBSYSA-N	194.028	0.697	30	50	ACEA	in-vitro
COC1=CC(=O)C(=O)C[C@@H]1OC	3074753	XCDJJJQRGSWVKX-QMMMGPOBSA-N	170.164	0.074	30	50	ACEA	
CC#CC(=O)N1CCCC[C@H]1C(=O)O	232588413	YUTNHLWCNVJACB-QMMMGPOBSA-N	195.218	0.475	30	50	ACEA	
C#C[C@H]1CC[C@@H](N)C1	306466482	GDSBTKMJDHHSPF-NKWVEPMBSA-N	109.172	0.747	30	50	ACEA	
COC(=O)C[n+]1cccc(CF)c1	3130255	AMTISWMYTSJMQK-UHFFFAOYSA-N	184.190	0.617	30	50	ACEA	
C[C@H](N)CC#N	6020350	PPBSMPOYVPZOFM-BYPYZUCNSA-N	84.122	0.247	30	50	ACEA	in-vitro
CC1(C)COB(c2ccncc2)OC1	169809884	HDQULWCYQQMIJJ-UHFFFAOYSA-N	191.039	0.850	30	50	ACEA	
N#Cc1cn[nH]c1	2389916	NUGZBVBZIDWZAD-UHFFFAOYSA-N	93.089	0.281	30	50	ACEA	in-vitro
C=CCOC(=O)NCCCN	2563951	CYNLFDUVNBBRKU-UHFFFAOYSA-N	158.201	0.247	30	50	ACEA	
Cc1cc(C)[n+](CC(=O)O)c(C)c1	3130536	UVTLUDQODIQQOC-UHFFFAOYSA-O	180.227	0.984	30	50	ACEA	
COc1ccc(CON=C(N)N)cc1	33712235	QRXFNFZSDDLWDI-UHFFFAOYSA-N	195.222	0.400	30	50	ACEA	
N#CC12CC(CCN1)C2	95743380	OCKIVYHVBDUEQZ-UHFFFAOYSA-N	122.171	0.652	30	50	ACEA	
N#Cc1cn(CC(F)F)nc1N	1772716150	UCBMOBPVPJJTLY-UHFFFAOYSA-N	172.138	0.602	30	50	ACEA	
CCn1c(O)c(C#N)c(C)cc1=O	401945	YSNMMQRIPFUHAO-UHFFFAOYSA-N	178.191	0.754	30	50	ACEA	
CCNc1ncc(C#N)cn1	19093163	LOHQYUNCKWKNPP-UHFFFAOYSA-N	148.169	0.780	30	50	ACEA	in-vitro
N#CCNc1ccc(C#N)nc1	757133098	GXAZGCAMCLWCSD-UHFFFAOYSA-N	158.164	0.889	30	50	ACEA	
CCOC(=O)c1cc(C#N)[nH]n1	217736647	VQHFICXBLBEZLF-UHFFFAOYSA-N	165.152	0.458	30	50	ACEA	
C=CCN1CC[C@H](CO)C1	29865896	YBRJLPHATQNWJL-QMMMGPOBSA-N	141.214	0.487	30	50	ACEA	in-vitro
C=C(CN)C1CCOCC1	258178136	LVLXRKVTJBYFPI-UHFFFAOYSA-N	141.214	0.928	30	50	ACEA	
COC(=O)C#CC1CCC(N)CC1	1857779439	SHUDAAULEXHJAR-UHFFFAOYSA-N	181.235	0.680	30	50	ACEA	
CC#CC(=O)O	1702424	LUEHNHVFDCZTGL-UHFFFAOYSA-N	84.074	0.094	30	50	ACEA	in-vitro
C[C@H](C#N)CN1CCC[C@@H](C(=O)O)C1	31945836	GUBUXOUCINMUHV-RKDXNWHRSA-N	196.250	0.943	30	50	ACEA	
N#Cc1cnc(N2CCCC2)nc1N	159640	CBQKWSSTGIRLMK-UHFFFAOYSA-N	189.222	0.531	30	50	ACEA	
CC#CCCNC(=O)N1CC(F)C1	307482182	YSYARRNZGZDZHF-UHFFFAOYSA-N	184.214	0.763	30	50	ACEA	
Cc1nn(C)cc1C(=O)/C=C/N(C)C	2536999	PDSCURTZQORVTP-AATRIKPKSA-N	193.250	0.987	30	50	ACEA	
COc1cc(C#N)cnc1N	148800370	QPEKBRQHDJVOHN-UHFFFAOYSA-N	149.153	0.544	30	50	ACEA	
NC(=S)N/N=C/c1ccccn1	11536031	GXBCCUBTQFNGFA-BJMVGYQFSA-N	180.236	0.249	30	50	ACEA	in-vitro
N#Cc1cc(N)c(O)cc1F	39088479	HCWFDMJNYDNDOB-UHFFFAOYSA-N	152.128	0.985	30	50	ACEA	in-vitro
CC1=NOC(=O)C1	100423458	PYUQCOIVVOLGJK-UHFFFAOYSA-N	99.089	0.309	30	50	ACEA	
C=CCN1C(=O)C(=O)[C@H]2C=CC=C[C@H]21	4825529	IQCGMUPTHFNNDH-DTWKUNHWSA-N	189.214	0.695	30	50	ACEA	
N#Cc1ccc2nc(N)[nH]c(=O)c2c1	39929394	RSYUMKIBJXJDQF-UHFFFAOYSA-N	186.174	0.377	30	50	ACEA	
C#C[C@@H]1CCN(C)C1	217783610	IQJQQWRMLKQYIX-SSDOTTSWSA-N	109.172	0.571	30	50	ACEA	
C=CCCn1cc(C(=O)O)nn1	314327076	COECFTUPCXEQQH-UHFFFAOYSA-N	167.168	0.552	30	50	ACEA	
COc1ccnc(N=CNO)c1	521399609	MGZYDQLOUUZVHZ-UHFFFAOYSA-N	167.168	0.729	30	50	ACEA	
C=CCN(CC=C)C(=O)[C@@H](C)O	1712694	RYDSICAGQMSXNW-MRVPVSSYSA-N	169.224	0.568	30	50	ACEA	
CC(=O)N1CCC(C=O)CC1	19678289	UQEFRJJPHHMUQP-UHFFFAOYSA-N	155.197	0.444	30	50	ACEA	in-vitro
CC1(C)OB(CCC(N)=O)OC1(C)C	169981775	GWMLHEDQHMDLRY-UHFFFAOYSA-N	199.059	0.954	30	50	ACEA	in-vitro
Cn1nccc1C1(C=O)CC1	1535781584	PBFONFMHMVCCBI-UHFFFAOYSA-N	150.181	0.651	30	50	ACEA	
COB(OC)c1nccs1	199686679	FBIGWTSPBGJKAE-UHFFFAOYSA-N	157.003	0.131	30	50	ACEA	
C=CC(C)(C)O	1733761	HNVRRHSXBLFLIG-UHFFFAOYSA-N	86.134	0.943	30	50	ACEA	endogenous,in-man
N/C(S)=N\N=C/c1ccccc1O	20282666	OHNSRYBTSVDDKA-YHYXMXQVSA-N	195.247	0.971	30	50	ACEA	
C#C[C@@H]1CC[C@H](N)C1	231563567	GDSBTKMJDHHSPF-RQJHMYQMSA-N	109.172	0.747	30	50	ACEA	
O=C(O)C/N=C1/CCCCCN1	204308	ZZKQYXZXRHAHKH-UHFFFAOYSA-N	170.212	0.633	30	50	ACEA	in-vitro
N#CCCNC1CC1	2528051	OZHWHTICSNFGBZ-UHFFFAOYSA-N	110.160	0.652	30	50	ACEA	in-vitro
C=CCn1cnc(N)c1	166556869	WKWRMSKCJNMACM-UHFFFAOYSA-N	123.159	0.651	30	50	ACEA	
CC#CCN1CCC[C@@](F)(CO)C1	306997700	XFZOFLMMLHHVKZ-JTQLQIEISA-N	185.242	0.806	30	50	ACEA	
N#Cc1ccc(N2CCOCC2)nc1	19804361	MWMUIALBOFAVDT-UHFFFAOYSA-N	189.218	0.790	30	50	ACEA	in-vitro
C#C[C@@]1(O)CCN2CCC[C@@H]21	123331401	BHGOBOFCYHFGJA-RKDXNWHRSA-N	151.209	0.219	30	50	ACEA	
CCOC(=O)/C(=N\O)c1ccccn1	17328685	YGQZRRVGGCVMQR-FLIBITNWSA-N	194.190	0.823	30	50	ACEA	
N#Cc1ccc2c(c1)CNC2=O	66338901	BLPWHFXOHFISJT-UHFFFAOYSA-N	158.160	0.802	30	50	ACEA	in-vitro
CN1CCN/C1=N\Nc1ccccn1	96027898	CYYJOSROTNLSOL-UHFFFAOYSA-N	191.238	0.300	30	50	ACEA	
O/N=C/c1nccs1	141747526	ZOGBUYDVIGIHTP-ZZXKWVIFSA-N	128.156	0.951	30	50	ACEA	
C[C@@H]1CN(C)C[C@@H](C#N)O1	261113978	BUYDNNIRXJMZPD-RNFRBKRXSA-N	140.186	0.229	30	50	ACEA	
CCOC(=O)[C@]1(C)CCC=[N+]1[O-]	22309404	IIPNDONTVPDUFZ-QMMMGPOBSA-N	171.196	0.683	30	50	ACEA	in-vitro
C#Cc1nnc(C)s1	585145495	XVOKQHFZVPVYSJ-UHFFFAOYSA-N	124.168	0.828	30	50	ACEA	
COc1ccnc(N)c1C#N	168320	ULYBLKYAFIOZRK-UHFFFAOYSA-N	149.153	0.544	30	50	ACEA	
CC(C)=NO	5442063	PXAJQJMDEXJWFB-UHFFFAOYSA-N	73.095	0.856	30	50	ACEA	in-vitro
CO[C@]1(C=O)CCCOC1	258657371	ZZKJRUTXPYKBRX-ZETCQYMHSA-N	144.170	0.381	30	50	ACEA	
C=C(C)C(=O)NC	2563332	WFKDPJRCBCBQNT-UHFFFAOYSA-N	99.133	0.309	30	50	ACEA	in-vitro
Cc1cccnc1/C(N)=N\O	4269154	UQDFGZCCSCDNSO-UHFFFAOYSA-N	151.169	0.485	30	50	ACEA	in-vitro
Cc1cc(C#N)cnc1N	21981876	SLOISJVQLUVVSD-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	in-vitro
C=CCN1CCC[C@H]1CN	22590734	HTGKTSVPJJNEMQ-QMMMGPOBSA-N	140.230	0.596	30	50	ACEA	in-vitro
C[C@H](O)[C@H](C)S	4501356	MJQWABQELVFQJL-IMJSIDKUSA-N	106.190	0.686	30	50	ACEA	endogenous,in-man
C=CCN1CCC(=O)CC1	12336808	IFGPIJRMICXHER-UHFFFAOYSA-N	139.198	0.837	30	50	ACEA	in-vitro
Cc1ccc(C#N)nn1	34112007	MBVKWGKPRADLAP-UHFFFAOYSA-N	119.127	0.657	30	50	ACEA	in-vitro
COC(=O)C1CC(C#N)C1	97758655	IHQZDACGFMNBRY-UHFFFAOYSA-N	139.154	0.709	30	50	ACEA	in-vitro
C=CC[C@H](O)C(=O)O	5157879	VFSVBYJVPHDQQC-BYPYZUCNSA-N	116.116	0.008	30	50	ACEA	
CC(=O)Nc1ccc(/C(N)=N/O)cc1	8552731	OSOXQDDYEWGWLY-UHFFFAOYSA-N	193.206	0.740	30	50	ACEA	
OCCC#Cc1ccccn1	34599012	WYJPBKGKJJFGPR-UHFFFAOYSA-N	147.177	0.816	30	50	ACEA	in-vitro
C#C[C@H]1CC[C@@H](C(=O)OC)NC1	223780484	GWLGJHDGNFMINM-YUMQZZPRSA-N	167.208	0.161	30	50	ACEA	
N#CCNC(=O)[C@@H]1CCC[C@@H](O)C1	306709913	MCWJYQZFFIOKOP-HTQZYQBOSA-N	182.223	0.177	30	50	ACEA	
C#C[C@]1(O)CN2CCC1CC2	544571	YRTHQTAVIFQEEG-VIFPVBQESA-N	151.209	0.076	30	50	ACEA	
Cn1cc(CC#N)cn1	36928269	OZAQPNNARZFABP-UHFFFAOYSA-N	121.143	0.486	30	50	ACEA	in-vitro
Cc1ccc(/C(N)=N/O)cc1O	228788132	BVRRHGLGOYDIPN-UHFFFAOYSA-N	166.180	0.795	30	50	ACEA	
C#CC[C@]1(C(=O)OC)CCNC1	1536221845	JTJSXNMZHAXGFR-VIFPVBQESA-N	167.208	0.162	30	50	ACEA	
COc1ccnc(C#N)c1	12471547	PWGGPHUKKQTXAY-UHFFFAOYSA-N	134.138	0.962	30	50	ACEA	in-vitro
Cc1ncc(C#N)cn1	14593177	JQXXDALJZOCGKU-UHFFFAOYSA-N	119.127	0.657	30	50	ACEA	in-vitro
N#Cc1cc(CC(=O)O)ccn1	14984873	RUHXLBCLPMDMFS-UHFFFAOYSA-N	162.148	0.580	30	50	ACEA	
N#Cc1cccnc1NCCCO	20006329	LFZINDBLGGKTIL-UHFFFAOYSA-N	177.207	0.748	30	50	ACEA	
c1ncn(CC2C[C@H]3O[C@@H]3C2)n1	1535542733	UPKFOQWSYXWNLO-HTQZYQBOSA-N	165.196	0.456	30	50	ACEA	
CCC[C@@H](C(=O)OCC)[N+](=O)[O-]	2141617	UOWTWXAHMCQODZ-LURJTMIESA-N	175.184	0.995	30	50	ACEA	
NC(N)=Nc1ccccc1	4276940	QRJZGVVKGFIGLI-UHFFFAOYSA-N	135.170	0.592	30	50	ACEA	in-vitro
Cc1cc(O)cnc1C#N	22016780	VFQZBTDFJLSQCM-UHFFFAOYSA-N	134.138	0.967	30	50	ACEA	in-vitro
CCOC(=O)c1ccn(CC#N)n1	47218810	RUGWKXCFPDGXNY-UHFFFAOYSA-N	179.179	0.583	30	50	ACEA	
CCC#C[C@H](C)O	2041081	IFCAMPHNVKBSTF-LURJTMIESA-N	98.145	0.781	30	50	ACEA	
N#CC12CCN(CC1)CC2	20286870	CEMKLAOKVLRABO-UHFFFAOYSA-N	136.198	0.996	30	50	ACEA	in-vitro
CO/N=C/C1=CCCN(C)C1	27638049	YMMXHEYLRHNXAB-RMKNXTFCSA-N	154.213	0.881	30	50	ACEA	in-man
N#CCNC(=O)[C@@H]1CCC[C@H](O)C1	306709915	MCWJYQZFFIOKOP-SFYZADRCSA-N	182.223	0.177	30	50	ACEA	
CC#CC(=O)N1C[C@H]2CC[C@@]1(CO)C2	1875367299	PLBWIPSCMITQTO-ONGXEEELSA-N	193.246	0.383	30	50	ACEA	
CC#CCO	1756139	NEEDEQSZOUAJMU-UHFFFAOYSA-N	70.091	0.002	30	50	ACEA	
C#C[C@@H]1CCC[C@@H]1O	6691132	JRZIIUSKYKGRDH-RQJHMYQMSA-N	110.156	0.781	30	50	ACEA	in-vitro
C#CCn1cccc1C=O	20154855	PTGZZDLIHWQCBN-UHFFFAOYSA-N	133.150	0.934	30	50	ACEA	in-vitro
O=S1OCC2(CC2)CO1	26893927	AISMUYPWEMPRTF-UHFFFAOYSA-N	148.183	0.392	30	50	ACEA	
N#CC1CC(=O)C1	39390975	MSAGLWTVMUDVDT-UHFFFAOYSA-N	95.101	0.489	30	50	ACEA	in-vitro
CCOC(=O)[C@@]1(C#N)CCCOC1	536948739	SSEJMZLSHXFKTH-SECBINFHSA-N	183.207	0.870	30	50	ACEA	
Cc1[nH]cnc1CC#N	52508193	RREQMVIEIZZIPD-UHFFFAOYSA-N	121.143	0.784	30	50	ACEA	
COCC1(C=O)CCOCC1	238326421	GXVDCNRZRGQDMR-UHFFFAOYSA-N	158.197	0.629	30	50	ACEA	
C[C@H](O)C#CC(=O)OC(C)(C)C	238476829	RMRTUWJPAWOQDS-ZETCQYMHSA-N	170.208	0.712	30	50	ACEA	
CC#CC(=O)Nc1ccon1	306979295	FRPRAJKOKNDYIZ-UHFFFAOYSA-N	150.137	0.636	30	50	ACEA	
C(=N/Nc1nnn[nH]1)\c1ccco1	4065885	LMBUAGUZILWLFJ-QPJJXVBHSA-N	178.155	0.239	30	50	ACEA	
C1CCN(C[C@H]2CO2)C1	5066133	WRGDZAIBNCGSKR-ZETCQYMHSA-N	127.187	0.481	30	50	ACEA	
CC#CCC[C@H](O)[C@H]1CO1	43199154	KIUUIRXXFFRSIY-JGVFFNPUSA-N	140.182	0.550	30	50	ACEA	
N/C(=N/O)c1ccc(C(=O)O)cc1	20096241	VEEGPIDERPILTD-UHFFFAOYSA-N	180.163	0.479	30	50	ACEA	
O=C[C@@H]1CC[C@H]2OC(=O)C[C@@H]12	39330393	DOBNBRNXWCUUQW-LYFYHCNISA-N	154.165	0.527	30	50	ACEA	
C=C1CN=C(N2CCO[C@H](C)C2)NC1	1776004821	YOGXZLCSGCCAJK-SECBINFHSA-N	195.266	0.223	30	50	ACEA	
C#CCCCOC(C)=O	2567252	UZNIPEZTZSRYGI-UHFFFAOYSA-N	126.155	0.963	30	50	ACEA	
O=S(=O)(O)CCCS	4244651	OBDVFOBWBHMJDG-UHFFFAOYSA-N	156.228	0.194	30	50	ACEA	in-vitro
NC(=S)NN=Cc1ccccc1	8579269	UYHCMAZIKNVDSX-UHFFFAOYSA-N	179.248	0.854	30	50	ACEA	
O=C1Nc2c(F)cccc2/C1=N\O	18084642	NTVMSTRPGVBVRX-UHFFFAOYSA-N	180.138	0.956	30	50	ACEA	
CCc1cc(=O)n2ncc(C#N)c2[nH]1	136094292	ZTOUVVWCGGIRDE-UHFFFAOYSA-N	188.190	0.457	30	50	ACEA	
Cc1cc(=O)n(CCC#N)[nH]1	5497750	KFMFONANHRXJIH-UHFFFAOYSA-N	151.169	0.399	30	50	ACEA	
N#CCF	82016654	GNFVFPBRMLIKIM-UHFFFAOYSA-N	59.043	0.479	30	50	ACEA	in-vitro
C=CCN1C(=O)C(=O)[C@@H]2C=CC=C[C@H]21	4825532	IQCGMUPTHFNNDH-RKDXNWHRSA-N	189.214	0.695	30	50	ACEA	
Cc1ccnc(N)c1C#N	19414053	CHFXOUQUTBGLJY-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	in-vitro
O=C1C=C2CNCC[C@@H]2S1	95093366	PYQVFGJHIWJNFS-LURJTMIESA-N	155.222	0.548	30	50	ACEA	in-vitro
C#CC[C@H](O)CC	2032398	AJYGRAORQSCNED-ZCFIWIBFSA-N	98.145	0.781	30	50	ACEA	
CCN(CC)CC#CCOC(C)=O	2556442	AQEDWWHCJSXKHP-UHFFFAOYSA-N	183.251	0.895	30	50	ACEA	
N#Cc1ccc(C(=O)O)o1	31773267	HHHCADSYQQJUGV-UHFFFAOYSA-N	137.094	0.849	30	50	ACEA	in-vitro
CCOC(=O)[C@]1(C#N)CCCOC1	536948744	SSEJMZLSHXFKTH-VIFPVBQESA-N	183.207	0.870	30	50	ACEA	
N#C[C@H]1CNCC12CCC2	575415012	HCOHKVUTXVNCIZ-ZETCQYMHSA-N	136.198	0.900	30	50	ACEA	
COC[C@]1(C=O)CCCCO1	725343660	BYGPVVBNFNWIBM-MRVPVSSYSA-N	158.197	0.771	30	50	ACEA	
CC[N+]1(CC)CCOC(=O)C1	1666126	KVYXLNWEAPRYCF-UHFFFAOYSA-N	158.221	0.400	30	50	ACEA	in-vitro
C#CCO[C@H](C(=O)O)C(C)C	26515498	XDGNGSQDMFJORQ-ZETCQYMHSA-N	156.181	0.745	30	50	ACEA	
C=CCOC(=O)C(C(C)=O)C(C)=O	100992285	VYYXNEFTRUNFCV-UHFFFAOYSA-N	184.191	0.510	30	50	ACEA	
Oc1ccc(B2OCCCO2)cc1	169965104	YLDVLLNEXMTXBY-UHFFFAOYSA-N	177.996	0.524	30	50	ACEA	
C#CC(=O)NCC[C@H]1CC[C@@H](N)C1	306417855	ZBDFEGBIBLVCIF-RKDXNWHRSA-N	180.251	0.253	30	50	ACEA	
N#Cc1ccnc(C#N)c1	160639	HLAGQMFURMNTLW-UHFFFAOYSA-N	129.122	0.825	30	50	ACEA	
CN(C)C=C1C(=O)CCCC1=O	1389288	USUMAAZJCOVPIN-UHFFFAOYSA-N	167.208	0.754	30	50	ACEA	in-vitro
C=CCOC(=O)OC	2504725	YHLVIDQQTOMBGN-UHFFFAOYSA-N	116.116	0.955	30	50	ACEA	in-vitro
CC#CCN1CCC[C@](F)(CO)C1	306997727	XFZOFLMMLHHVKZ-SNVBAGLBSA-N	185.242	0.806	30	50	ACEA	
C=C(C)C(=O)OCCN(C)C	1577272	JKNCOURZONDCGV-UHFFFAOYSA-N	157.213	0.667	30	50	ACEA	investigational
COC(=O)CC(CC#N)CC(=O)OC	117030520	QFNGGPKUZJTFBS-UHFFFAOYSA-N	199.206	0.642	30	50	ACEA	
CN(C)C(=O)c1cc(C#N)c[nH]1	306995771	RAWIMAXYRMIZHH-UHFFFAOYSA-N	163.180	0.588	30	50	ACEA	
COc1cncc(C#N)n1	35269653	HJMUXUUZHUCKFP-UHFFFAOYSA-N	135.126	0.357	30	50	ACEA	
C1CO[C@@H]([C@@H]2CO2)C1	117162319	VONIIIGNMROHOI-RITPCOANSA-N	114.144	0.564	30	50	ACEA	
CC1(C)OB(c2cnoc2)OC1(C)C	169747553	LXCICYRNWIGDQA-UHFFFAOYSA-N	195.027	0.974	30	50	ACEA	in-vitro
O=C(O)C#Cc1ccccn1	49587164	PALVOZXUYYJTDL-UHFFFAOYSA-N	147.133	0.518	30	50	ACEA	in-vitro
C1C[C@@H]2O[C@H]2CO1	100619934	XGDSKVZBNGTARC-WHFBIAKZSA-N	100.117	0.174	30	50	ACEA	in-vitro
N#Cc1ccc(O)c(N)c1	1704673	ZEWCASRNRWXXSO-UHFFFAOYSA-N	134.138	0.846	30	50	ACEA	in-vitro
CC[C@H](N)CC#N	5922825	FVPPLRDSFQDFLX-YFKPBYRVSA-N	98.149	0.637	30	50	ACEA	
COC(=O)c1ccc(N)c(C#N)c1	38865424	QSPXZVQTLYMWEU-UHFFFAOYSA-N	176.175	0.927	30	50	ACEA	in-vitro
CCO/C(O)=C(\[N+]#N)C(N)=O	137720656	HQMZTUKHKKQACW-UHFFFAOYSA-O	158.137	0.088	30	50	ACEA	
CC(=NO)c1nccn1C	252460904	JBCXLJLZKOTBAY-UHFFFAOYSA-N	139.158	0.618	30	50	ACEA	
Cc1csc(N=C(N)N)n1	19419052	KMNUGKCCBPMHJL-UHFFFAOYSA-N	156.214	0.356	30	50	ACEA	in-vitro
CC1(C=O)COC1	66309268	DUQGFIKXKISULR-UHFFFAOYSA-N	100.117	0.222	30	50	ACEA	in-vitro
Cc1cc(C)n2nc(N)c(C#N)c2n1	150211871	KGGXFWZFLDFTSY-UHFFFAOYSA-N	187.206	0.800	30	50	ACEA	
N#Cc1ccccn1	404339	FFNVQNRYTPFDDP-UHFFFAOYSA-N	104.112	0.953	30	50	ACEA	in-vitro
C#CCCO	1700120	OTJZCIYGRUNXTP-UHFFFAOYSA-N	70.091	0.002	30	50	ACEA	in-vitro
C=C[C@@H](C)O	1758745	MKUWVMRNQOOSAT-SCSAIBSYSA-N	72.107	0.553	30	50	ACEA	in-vitro
Cc1c(C)n2ncc(C#N)c2[nH]c1=O	229925391	UYORKQNMDKHDSX-UHFFFAOYSA-N	188.190	0.511	30	50	ACEA	
C[C@@H](CC#N)NC(=O)c1cncnc1	230879859	RSJOJLDNZNCCBW-ZETCQYMHSA-N	190.206	0.509	30	50	ACEA	
N#C[C@@]1(C2CC2)CCNC1=O	231389635	BRLOYDKKQPQELI-MRVPVSSYSA-N	150.181	0.426	30	50	ACEA	
C=CCNC(=O)[C@@H]1CC12CCNCC2	69792159	WEROOTYKKTVMJQ-VIFPVBQESA-N	194.278	0.678	30	50	ACEA	
C=C1C[C@H]2CC[C@H]3[C@H]1CS(=O)(=O)N32	257355315	AFZLGTVSOBWQSZ-VGMNWLOBSA-N	199.275	0.739	30	50	ACEA	
N#CCC(=O)c1ncc(CO)s1	757127117	XQAFHTKRUVANPI-UHFFFAOYSA-N	182.204	0.732	30	50	ACEA	
N#CCC1CC(N)C1	1615903380	YBTQATWVNNDUDN-UHFFFAOYSA-N	110.160	0.637	30	50	ACEA	
C#CCCC#N	2390304	VMUWIDHKAIGONP-UHFFFAOYSA-N	79.102	0.923	30	50	ACEA	in-vitro
Cn1nccc1C#N	12396642	WMZMVWZFGUVSTA-UHFFFAOYSA-N	107.116	0.292	30	50	ACEA	in-vitro
C1[C@@H]2O[C@@H]2[C@@H]2[C@@H]1[C@H]1C[C@@H]2[C@H]2O[C@H]12	101192655	BQQUFAMSJAKLNB-OPCCIOTMSA-N	164.204	0.807	30	50	ACEA	
Cc1nnc(CCC#N)n1C	606246114	LCCIKPCZXMGFJV-UHFFFAOYSA-N	150.185	0.580	30	50	ACEA	
C#Cc1c[nH]nc1C(=O)OCC	1857781213	WVFHDUIGVZZZPJ-UHFFFAOYSA-N	164.164	0.568	30	50	ACEA	
C=CCOC(=O)[C@H](C)N	39072727	LJNLJIGRKBHXCT-YFKPBYRVSA-N	129.159	0.063	30	50	ACEA	in-vitro
C=CCOC(=O)CC(C)=O	1609020	AXLMPTNTPOWPLT-UHFFFAOYSA-N	142.154	0.695	30	50	ACEA	in-vitro
C#CCNc1ncc(C(=O)O)c(C)n1	134333840	GGXCGKYQJXOLDT-UHFFFAOYSA-N	191.190	0.528	30	50	ACEA	
C#Cc1nccnc1C	72265829	DUMMLPHEHHODSV-UHFFFAOYSA-N	118.139	0.766	30	50	ACEA	in-vitro
C/C(O)=C/C(C)=C(\C(N)=O)[N+](=O)[O-]	352069999	XVMGBDPASWKLMQ-CIIODKQPSA-N	186.167	0.484	30	50	ACEA	
C=C1CN=C(N2CC(F)(F)C2)NC1	1776004597	USTISVKWBPFFLA-UHFFFAOYSA-N	187.193	0.453	30	50	ACEA	
CCCC#CCO	1845729	BTDWSZJDLLLTMI-UHFFFAOYSA-N	98.145	0.782	30	50	ACEA	
CC12CN3CCN(CC(C3)/C1=N\O)C2	22939148	RPOOBTYCPXMBNZ-PKNBQFBNSA-N	195.266	0.084	30	50	ACEA	
CC#CCCC#CCO	43198864	FEIWDTIQJIBZFW-UHFFFAOYSA-N	122.167	0.786	30	50	ACEA	
CC[C@@H](CC#N)[C@H](N)C(=O)O	259512677	CEYQMKLFOMLOEW-WDSKDSINSA-N	156.185	0.338	30	50	ACEA	
N#C[C@@H]1C[C@@H]1F	199318528	KWUDEALSRGHQIP-IMJSIDKUSA-N	85.081	0.868	30	50	ACEA	
O=C[C@@H]1C(=O)Oc2ccccc2C1=O	238648450	QHPWHYCCZXFIME-ZETCQYMHSA-N	190.154	0.603	30	50	ACEA	
CC(=O)C(=NO)C(C)=NO	254765373	LIHSWVRROHJBFU-UHFFFAOYSA-N	144.130	0.256	30	50	ACEA	
Cc1nc(C(=O)N[C@@H](C)C#N)c[nH]1	306269646	SSIRSUWIGHBQJK-YFKPBYRVSA-N	178.195	0.360	30	50	ACEA	
C#Cc1ccc(=O)n(C)c1	1857782619	ZOVMLANFQLKPSQ-UHFFFAOYSA-N	133.150	0.367	30	50	ACEA	
N#Cc1cc(CO)ccn1	21984975	ZJSSDJCFSASGNQ-UHFFFAOYSA-N	134.138	0.446	30	50	ACEA	in-vitro
N#Cc1cc(F)cnc1N	35327680	KWSANSFLBDJIKU-UHFFFAOYSA-N	137.117	0.675	30	50	ACEA	
C#C[C@H](CO)NCc1ccccc1	55027852	HHDHGCBLNXIBBY-LLVKDONJSA-N	175.231	0.770	30	50	ACEA	
C[Si](C)(C)C#CCN	196247969	ZWLNIAFAHZTVBP-UHFFFAOYSA-N	127.263	0.826	30	50	ACEA	
C#CCO/N=C\c1cc[n+]([O-])cc1	43761441	DLBNKVMPSTVPEF-NTMALXAHSA-N	176.175	0.304	30	50	ACEA	
CC(=NO)c1cc(C(=O)O)cnc1O	254629527	KFURRWDJWCFZDN-UHFFFAOYSA-N	196.162	0.684	30	50	ACEA	
O=CC1CC1	2539463	JMYVMOUINOAAPA-UHFFFAOYSA-N	70.091	0.595	30	50	ACEA	
N#Cc1ccc2c(ccn2CC(N)=O)c1	236172922	IFLJITUNDPVNRL-UHFFFAOYSA-N	199.213	0.998	30	50	ACEA	
O=C(O)CCC/N=C1\CCCN1	1838530	QULCKHMPMVBGSB-UHFFFAOYSA-N	170.212	0.633	30	50	ACEA	in-vitro
N#Cc1ccccc1B1OCCCO1	169747838	REQZFVYFYAZUMG-UHFFFAOYSA-N	187.007	0.690	30	50	ACEA	
C[C@H](CO)Nc1ccc(C#N)nc1	134071080	DLTGOXCZDKUILM-SSDOTTSWSA-N	177.207	0.746	30	50	ACEA	
O/N=C/c1cccnc1	4758522	YBKOPFQCLSPTPV-VMPITWQZSA-N	122.127	0.890	30	50	ACEA	in-vitro
COC(=O)c1ccc(F)c(C#N)n1	306842026	BATGCXBMBKQADH-UHFFFAOYSA-N	180.138	0.879	30	50	ACEA	
C1C[C@@H]([C@@H]2CO2)C[C@H]2O[C@@H]12	4411158	OECTYKWYRCHAKR-CWKFCGSDSA-N	140.182	0.953	30	50	ACEA	in-vitro
NC(N)=Nc1ccc(F)cc1	5342293	STTLMODNENPLQQ-UHFFFAOYSA-N	153.160	0.731	30	50	ACEA	in-vitro
CC12COC(C=O)(C1)C2	958529002	YGCRAEYPSSRJBC-UHFFFAOYSA-N	126.155	0.754	30	50	ACEA	
C[C@@H](CS)C(=O)O	5138734	MHRDCHHESNJQIS-VKHMYHEASA-N	120.173	0.637	30	50	ACEA	in-vitro
CC1(C)CO1	1609008	GELKGHVAFRCJNA-UHFFFAOYSA-N	72.107	0.795	30	50	ACEA	endogenous,in-man
N#CCCn1ccc([N+](=O)[O-])n1	26547493	UCIMSXFQJXRPGJ-UHFFFAOYSA-N	166.140	0.705	30	50	ACEA	in-vitro
O=C[C@@H]1CCCO1	2036843	BBNYLDSWVXSNOQ-YFKPBYRVSA-N	100.117	0.364	30	50	ACEA	in-vitro
N/C(=N\O)c1cccc(C(=O)O)c1	2580868	LJCLPFBIVUPTAR-UHFFFAOYSA-N	180.163	0.479	30	50	ACEA	in-vitro
CC(C)(C#N)S(C)(=O)=O	33505955	MPXOEOMIERYCLI-UHFFFAOYSA-N	147.199	0.333	30	50	ACEA	in-vitro
N#Cc1ccc(CN)cn1	35570211	ZIFSWCUCJMIKQC-UHFFFAOYSA-N	133.154	0.412	30	50	ACEA	in-vitro
C=CCOC[C@H]1CN2CCO[C@@]2(C)O1	36378805	XDDFHYGCEREWAN-ZJUUUORDSA-N	199.250	0.594	30	50	ACEA	
C#Cc1ccc2c(n1)OCCN2	675083693	IIHNCUWYFNCOQU-UHFFFAOYSA-N	160.176	0.867	30	50	ACEA	
CC[C@@H](C#N)n1cnc(N)c1	685951304	ZABXYJYGFUBOTH-LURJTMIESA-N	150.185	0.940	30	50	ACEA	
C#C[C@@H](C[C@@H]1CCOC1)NC(=O)C=C	1875367972	FEJYGZCBCUMWNT-UWVGGRQHSA-N	193.246	0.717	30	50	ACEA	
N#Cc1ccc2[nH]c(=O)[nH]c2c1	20159628	HMERLJKYKSAIMU-UHFFFAOYSA-N	159.148	0.728	30	50	ACEA	in-vitro
CO[C@@H]1CN(C(=O)CC#N)CC[C@H]1C	221264304	PGMPFVLLWRDITK-RKDXNWHRSA-N	196.250	0.783	30	50	ACEA	
Cc1c(N)cnn1[C@H](C)C#N	224468217	NFUZPEZKEWPKNU-RXMQYKEDSA-N	150.185	0.858	30	50	ACEA	
CC#CCOc1cc(C(=N)N)ccn1	263623215	FRAPVIYOFGOKCX-UHFFFAOYSA-N	189.218	0.768	30	50	ACEA	
CC#CCCO	2015866	IDYNOORNKYEHHO-UHFFFAOYSA-N	84.118	0.392	30	50	ACEA	biogenic
O=C[C@@H]1[C@H]2CCOC[C@H]21	1857778137	GPSFQOOKZONXJA-FSDSQADBSA-N	126.155	0.468	30	50	ACEA	
C=C[C@]1(C)COCCN1	1857783480	SOWQKJVQUOOSKA-SSDOTTSWSA-N	127.187	0.551	30	50	ACEA	
C=C[C@H]1C[C@H]1C(=O)NC	45071041	SDROJXMEJNDSDJ-NTSWFWBYSA-N	125.171	0.555	30	50	ACEA	
O=C1[C@H]2C=C[C@H]1[C@H]1C(=O)C=C[C@@H]21	105195441	CQDFTDKTCBPRCW-AZRUVXNYSA-N	160.172	0.743	30	50	ACEA	
N#Cc1c[nH]n2ccnc12	138056050	JFDUSQYSPLGVQB-UHFFFAOYSA-N	132.126	0.534	30	50	ACEA	
C=CCOC(=O)N[C@@H]1CC[C@H]1N	575433870	RLRYTKFSHUYLCU-RNFRBKRXSA-N	170.212	0.388	30	50	ACEA	
COC(=O)/C=C/C(C)=O	2522780	GLVNZYODMKSEPS-ONEGZZNKSA-N	128.127	0.305	30	50	ACEA	in-vitro
O/N=C/c1ccc(O)cc1O	100018580	YIAZXUFZAYNWTP-XBXARRHUSA-N	153.137	0.906	30	50	ACEA	
C[C@H](O)CN(C)[C@@H](C)CC#N	225885244	DYWMGDXLWZTVRY-YUMQZZPRSA-N	156.229	0.601	30	50	ACEA	
O=C1CC(c2ccncc2)=NO1	100097767	GMEKULAASCJPNF-UHFFFAOYSA-N	162.148	0.733	30	50	ACEA	
C=C(C)C(=O)NCCCN(C)C	2168315	GDFCSMCGLZFNFY-UHFFFAOYSA-N	170.256	0.630	30	50	ACEA	in-vitro
O/N=C1\CO[C@@H]2C[C@@H](O)CC[C@H]12	25624662	FYGKUSWMKUVGGH-RKJWMKCUSA-N	171.196	0.376	30	50	ACEA	
Cc1nn(C)c(C)c1/C=N/O	100101735	AWXOWWYYKPERBT-XBXARRHUSA-N	153.185	0.845	30	50	ACEA	
CC#CCOc1cc(CN)ccn1	263622791	AXVHCCINMKDMPV-UHFFFAOYSA-N	176.219	0.942	30	50	ACEA	
N#Cc1ccccc1C(N)=O	1646342	STQPCKPKAIRSEL-UHFFFAOYSA-N	146.149	0.657	30	50	ACEA	in-vitro
C[C@@H]1CCO[S@@](=O)O1	4212241	WGMZCGUVEQNCCE-VHWMUFPASA-N	136.172	0.391	30	50	ACEA	
CC[C@H](C)[C@@H]1NC(=O)C(C(C)=O)=C1O	95671351	CEIZFXOZIQNICU-XNCJUZBTSA-N	197.234	0.932	30	50	ACEA	endogenous,in-man
N#Cc1ccc(S(N)(=O)=O)cc1	39566	UZECCNDOASGYNH-UHFFFAOYSA-N	182.204	0.206	30	50	ACEA	in-vitro
N/N=C(\S)NCc1ccccc1	13684764	ZTRUHAVBRPABTK-UHFFFAOYSA-N	181.264	0.936	30	50	ACEA	in-vitro
Cc1cc(C#N)ncc1O	238485005	XGFLGLPWVNDWNZ-UHFFFAOYSA-N	134.138	0.967	30	50	ACEA	
N#Cc1cc[nH]n1	14684056	YMJLEPMVGQBLHL-UHFFFAOYSA-N	93.089	0.281	30	50	ACEA	in-vitro
C/N=C1/NCCN1c1cc(C)nn1C	1776003698	FAUKOMJEEWBAFU-UHFFFAOYSA-N	193.254	0.124	30	50	ACEA	
C=C(C)CN	1664996	VXDHQYLFEYUMFY-UHFFFAOYSA-N	71.123	0.521	30	50	ACEA	in-vitro
CC(C)[C@](C)(N)C#N	19851487	CAOHBROWLMCZRP-ZCFIWIBFSA-N	112.176	0.883	30	50	ACEA	in-vitro
CCOC(=O)C(=O)/C=C(\O)OCC	135848196	KUOYKUIKGYPBOQ-FNORWQNLSA-N	188.179	0.555	30	50	ACEA	
CC(=O)O[C@@H]1C=CC(=O)C1	1591482	YNCKAQVPQJWLJW-SSDOTTSWSA-N	140.138	0.447	30	50	ACEA	
O=S1(=O)CC[C@H](S)C1	3865984	SCZFACZLMPADJR-BYPYZUCNSA-N	152.240	0.103	30	50	ACEA	in-vitro
C=CCN1CCC[C@H](C(=O)O)C1	8699130	GXQZPBXJDOJFSG-QMMMGPOBSA-N	169.224	0.969	30	50	ACEA	
C=CCN1CCC[C@@H]1CN	19371701	HTGKTSVPJJNEMQ-MRVPVSSYSA-N	140.230	0.596	30	50	ACEA	
C#Cc1ccc(N)nc1	72230783	ZVGIVKMNLUTRPN-UHFFFAOYSA-N	118.139	0.645	30	50	ACEA	
C=C1CN=C(NCc2ccoc2)NC1	1776004313	QLBJAUGAARQQGK-UHFFFAOYSA-N	191.234	0.885	30	50	ACEA	
C=CCN1CCN(CC=C)CC1	19366242	CHAQCCZFQZMBCQ-UHFFFAOYSA-N	166.268	0.976	30	50	ACEA	
N#CCNC(=O)C1=CCCC1	306437502	FHIUMWKSLWLXQS-UHFFFAOYSA-N	150.181	0.736	30	50	ACEA	
N#C[C@@]1(F)CCCNC1	95644389	IJVZNKHRRHEQRW-LURJTMIESA-N	128.150	0.602	30	50	ACEA	
CS(=O)(=O)c1ccc(N)cc1C#N	123132074	JXXZJIAPUXJKBB-UHFFFAOYSA-N	196.231	0.544	30	50	ACEA	
Cc1n[nH]c(C)c1CC(=O)NO	306492808	RXOIGIDLDRVTKK-UHFFFAOYSA-N	169.184	0.074	30	50	ACEA	
N#CCCCCO	36757560	ISCJLIJIOFOWTR-UHFFFAOYSA-N	99.133	0.673	30	50	ACEA	
C#Cc1ccc(C=O)nc1	66054843	KGQQNIMWZHCSCK-UHFFFAOYSA-N	131.134	0.875	30	50	ACEA	in-vitro
COc1cc(/C=N/O)cnc1OC	100002308	XDPKWZVQQZZGSX-BJMVGYQFSA-N	182.179	0.907	30	50	ACEA	in-vitro
CC(=O)[C@H]1C(=O)C=C(C)OC1=O	32911469	PGRHXDWITVMQBC-ZETCQYMHSA-N	168.148	0.221	30	50	ACEA	biogenic,in-man
C#CCN=C1NC[C@H](c2ccccc2)N1	2325771408	NQFBJSKMZJAZLP-LLVKDONJSA-N	199.257	0.910	30	50	ACEA	
C=CCCN	1532501	ASVKKRLMJCWVQF-UHFFFAOYSA-N	71.123	0.521	30	50	ACEA	in-vitro
C=CCNC(=O)/C=C/C(=O)NCC=C	1635456	VSMGIASVTLWTLP-AATRIKPKSA-N	194.234	0.147	30	50	ACEA	
COC(=O)/C(=C/C=C/N(C)C)C(C)=O	12379239	PRYMZHJRKDKKKR-PDTNFJSOSA-N	197.234	0.750	30	50	ACEA	
C#C[C@]1(O)CCN(C)C[C@@H]1C	15635775	PNHQZPZHXOIOBF-IUCAKERBSA-N	153.225	0.322	30	50	ACEA	
C#Cc1c[nH]cn1	88189638	BJXDBXQZKWQSBV-UHFFFAOYSA-N	92.101	0.391	30	50	ACEA	in-vitro
CCOC(=O)/C=C/C(C)=O	2144785	RYESNZCDHSIFDI-SNAWJCMRSA-N	142.154	0.695	30	50	ACEA	in-vitro
COc1ccncc1C#N	3852696	RTVZZFXJASCNCE-UHFFFAOYSA-N	134.138	0.962	30	50	ACEA	in-vitro
COC(=O)CCC#N	4268749	BPSKURPOKFSLHJ-UHFFFAOYSA-N	113.116	0.463	30	50	ACEA	in-vitro
COC(=O)CCCC#N	34173917	UKLXOVLDIFDCED-UHFFFAOYSA-N	127.143	0.853	30	50	ACEA	in-vitro
C#C[C@@H](N)[C@@H]1CCCCO1	130260449	JCBSSBZAQMJQCB-SFYZADRCSA-N	139.198	0.516	30	50	ACEA	
C#C[C@H]1CCNC1	144604472	HIUIQKBMXNDIOB-LURJTMIESA-N	95.145	0.229	30	50	ACEA	
N#CCC1CC(=O)C1	409432930	PZUCMMIBKLVHSP-UHFFFAOYSA-N	109.128	0.879	30	50	ACEA	
C#Cc1ccc[nH]c1=O	45786979	DYXYXOXAWBFIIZ-UHFFFAOYSA-N	119.123	0.356	30	50	ACEA	
N#Cc1ccc(NN)c([N+](=O)[O-])c1	4519743	SGRPQDRZWGJVTA-UHFFFAOYSA-N	178.151	0.752	30	50	ACEA	in-vitro
C=CCC(O)(CN)CC=C	4976895	WZMOMSZBBJYAOE-UHFFFAOYSA-N	141.214	0.828	30	50	ACEA	
Cc1cc(=O)c(C#N)c(N)o1	34582509	QDCMUCPLYHZMFW-UHFFFAOYSA-N	150.137	0.402	30	50	ACEA	
CCN1CCC[C@H](C=O)C1	19090838	WBUCOQNOVATDCB-QMMMGPOBSA-N	141.214	0.917	30	50	ACEA	in-vitro
N#C[C@@H]1CCC[C@@H](C#N)N1	20436526	YIUPHEPARZCBPW-BQBZGAKWSA-N	135.170	0.544	30	50	ACEA	
N/C(=N\O)c1cccc(O)c1	32627023	VAKNFLSIQNXPQH-UHFFFAOYSA-N	152.153	0.487	30	50	ACEA	in-vitro
N#Cc1cnc(C(=O)O)cn1	82408714	NYZNLFBHQJKDGO-UHFFFAOYSA-N	149.109	0.046	30	50	ACEA	in-vitro
N#C[C@@H]1C[C@H]1C=O	145371512	LDFWACKVZPQYOM-WHFBIAKZSA-N	95.101	0.345	30	50	ACEA	
C#CC[C@]1(C(=O)OC)CCCN1	238394713	IIMRGSYBSFCEGG-SECBINFHSA-N	167.208	0.305	30	50	ACEA	
C=CCCO	1530356	ZSPTYLOMNJNZNG-UHFFFAOYSA-N	72.107	0.555	30	50	ACEA	endogenous,in-man
Cc1cc(C)c(C#N)c(OCCN)n1	43220522	GOPKMZHDVMPCIW-UHFFFAOYSA-N	191.234	0.908	30	50	ACEA	
NC(=S)N/N=C/c1cccc(O)c1	282479	OUKYJMFNAHUPKE-BJMVGYQFSA-N	195.247	0.559	30	50	ACEA	
N#Cc1ccc(C(=O)O)cn1	1495010	WMHSQCDPPJRWIL-UHFFFAOYSA-N	148.121	0.651	30	50	ACEA	in-vitro
C/C=N/N(C)C	5187253	FDWQPDLACZBQBC-SNAWJCMRSA-N	86.138	0.554	30	50	ACEA	
Cc1nc(C(=O)N[C@H](C)C#N)c[nH]1	306269645	SSIRSUWIGHBQJK-RXMQYKEDSA-N	178.195	0.360	30	50	ACEA	
N#Cc1cnc2c(C#N)cnn2c1N	126529	NXEKAPRNZKNMOD-UHFFFAOYSA-N	184.162	0.055	30	50	ACEA	
C=C[C@@H](O)CN(CC)CC	396304	PXEWDINPVYAYHP-MRVPVSSYSA-N	143.230	0.875	30	50	ACEA	
C=CCNC(=O)[C@H]1CC12CCNCC2	69792161	WEROOTYKKTVMJQ-SECBINFHSA-N	194.278	0.678	30	50	ACEA	
N#Cc1ccc(NCCO)cn1	133398071	FYEOXLWTSLKHFZ-UHFFFAOYSA-N	163.180	0.357	30	50	ACEA	
CC[C@@H](C)S(=O)(=O)CC#N	35676543	FGYQFNPEDZZDHE-ZCFIWIBFSA-N	161.226	0.723	30	50	ACEA	
O=C1ON=S=C1c1ccccc1	72407390	LIAZLXDEPKYEDN-UHFFFAOYSA-N	179.200	0.945	30	50	ACEA	in-vitro
N=C(S)NN=Cc1ccccn1	1905524	GXBCCUBTQFNGFA-UHFFFAOYSA-N	180.236	0.870	30	50	ACEA	
C#CCC(=O)O	2392200	KKAHGSQLSTUDAV-UHFFFAOYSA-N	84.074	0.094	30	50	ACEA	biogenic,in-vitro
N/C(=N\O)c1ccc(O)cc1	4219209	YJFXWNSNMVKGNA-UHFFFAOYSA-N	152.153	0.487	30	50	ACEA	
CN(C)c1ccc(/C(N)=N\O)cc1	16082742	NLVACMKNLOCQRQ-UHFFFAOYSA-N	179.223	0.847	30	50	ACEA	in-vitro
N/C(=N/O)c1ccnc(F)c1	238620744	STQXMKBYZMMLMW-UHFFFAOYSA-N	155.132	0.315	30	50	ACEA	
C[C@H](COC[C@H]1CO1)OC[C@@H]1CO1	5751471	HDPLHDGYGLENEI-HRDYMLBCSA-N	188.223	0.206	30	50	ACEA	
Cc1cc(/C(N)=N/O)ccc1[N+](=O)[O-]	95628291	SJYZAEXSZLJKBI-UHFFFAOYSA-N	195.178	0.998	30	50	ACEA	
N#Cc1cccc(OCCO)c1	19519040	GHPUMGIECCOLLL-UHFFFAOYSA-N	163.176	0.929	30	50	ACEA	
C#CCNCC=C	19735309	RGVPSBWHTNATMF-UHFFFAOYSA-N	95.145	0.395	30	50	ACEA	in-vitro
N#CCc1ccncn1	34240017	SHHGMESNVFQZIV-UHFFFAOYSA-N	119.127	0.543	30	50	ACEA	in-vitro
CCC=O	895256	NBBJYMSMWIIQGU-UHFFFAOYSA-N	58.080	0.595	30	50	ACEA	endogenous,in-man
NC(=O)C[n+]1ccc2ccccc2c1	1798524	UYTPLTSGZGHRBL-UHFFFAOYSA-O	187.222	0.613	30	50	ACEA	biogenic
Cc1cc(C)c(C#N)c(=O)[nH]1	8615639	OCYMJCILWYHKAU-UHFFFAOYSA-N	148.165	0.863	30	50	ACEA	in-vitro
C#Cc1cnc2cccnn12	24552078	VYOHSFQVMLAURO-UHFFFAOYSA-N	143.149	0.711	30	50	ACEA	in-vitro
Oc1ccccc1/C=N/n1cnnc1	61292	GKPHOGZVUNCBKS-LFYBBSHMSA-N	188.190	0.866	30	50	ACEA	
CC(=O)OCCS	4558439	YDLAHBBJAGGIJZ-UHFFFAOYSA-N	120.173	0.479	30	50	ACEA	
COCCOCCS	16194405	CDBORKXXLPAUKJ-UHFFFAOYSA-N	136.216	0.579	30	50	ACEA	
Cc1nc(C#N)cc(N(C)C)n1	75545387	AQQCBJXUNDIKPW-UHFFFAOYSA-N	162.196	0.723	30	50	ACEA	
O=C1c2ccccc2C(=O)C1[N+](=O)[O-]	100021733	CJGMVHVKJXBIDT-UHFFFAOYSA-N	191.142	0.711	30	50	ACEA	
N#Cc1cnnc(F)c1	259604309	DDUQIERBGBDGQX-UHFFFAOYSA-N	123.090	0.487	30	50	ACEA	
C#CCNCC(C)C	2522934	RFFUJWHJKXZOIG-UHFFFAOYSA-N	111.188	0.865	30	50	ACEA	in-vitro
C#Cc1cnc(N)cn1	95628564	PHMZLDTZAHNAPC-UHFFFAOYSA-N	119.127	0.040	30	50	ACEA	in-vitro
CO[C@@H]1C[C@@H](C=O)[C@@H](OC)O1	12405187	QMIGEDXMDGEZSR-ACZMJKKPSA-N	160.169	0.167	30	50	ACEA	in-vitro
O=Cc1cc(C#CCO)cs1	19090330	OHLMKJIMVBAUNN-UHFFFAOYSA-N	166.201	0.904	30	50	ACEA	in-vitro
CC(=O)N1CCN(CCC#N)CC1	19518253	FWKWKZRAAJUNLY-UHFFFAOYSA-N	181.239	0.064	30	50	ACEA	
Cn1c([N+](=O)[O-])cnc1C#N	36404104	NRIASBGSBPWHER-UHFFFAOYSA-N	152.113	0.200	30	50	ACEA	in-vitro
COC(=O)c1cnc(C#N)nc1	138560875	ZAMJTUFENMZUSJ-UHFFFAOYSA-N	163.136	0.135	30	50	ACEA	in-vitro
C=C/C(O)=N/[C@@]1(C#N)CCOC1	328600549	YNCAOHLUPLKKTL-MRVPVSSYSA-N	166.180	0.812	30	50	ACEA	
C=CCOC(=O)C[N+](C)(C)C	3107033	CRSCREHBLOMOQT-UHFFFAOYSA-N	158.221	0.422	30	50	ACEA	
ON=Cc1csnn1	254517644	CYZQLYOMDSQPDQ-UHFFFAOYSA-N	129.144	0.346	30	50	ACEA	
C=C1CC(N)(C(=O)O)C1	575440877	TUJKRFYLNFYKTI-UHFFFAOYSA-N	127.143	0.119	30	50	ACEA	
CC1(C)OC[C@H]2O[C@@H]2CO1	89221231	GEKNCWQQNMEIMS-PHDIDXHHSA-N	144.170	0.537	30	50	ACEA	
C#CCN(C)c1cnc(C#N)cn1	130181516	YFXLWALNUCXTLY-UHFFFAOYSA-N	172.191	0.418	30	50	ACEA	in-vitro
N#Cc1cc(C#N)c(O)cc1O	257950261	FPRQCDXOTPOQES-UHFFFAOYSA-N	160.132	0.841	30	50	ACEA	
C[n+]1cn(/N=C/c2ccco2)cn1	283576	XTUIGGFCWIKLGB-WEVVVXLNSA-N	177.187	0.183	30	50	ACEA	
COCC#CCOC	2563326	YFUQYYGBJJCAPR-UHFFFAOYSA-N	114.144	0.283	30	50	ACEA	
N#Cc1ccc(OCCO)cc1	4336729	NDOQCISMESWUST-UHFFFAOYSA-N	163.176	0.929	30	50	ACEA	in-vitro
C#CC(C)(C)C(=O)OC	35644124	JALDGRUZXZRJGJ-UHFFFAOYSA-N	126.155	0.819	30	50	ACEA	in-vitro
Cc1cc(=O)[nH]c2c(C#N)cnn12	159532181	FSULPFABLHWQFG-UHFFFAOYSA-N	174.163	0.203	30	50	ACEA	
C=C(C(=O)OC)[C@@H](C)O	2557046	VLCAYQIMSMPEBW-RXMQYKEDSA-N	130.143	0.096	30	50	ACEA	
C=CCC(=O)OC	389875	GITITJADGZYSRL-UHFFFAOYSA-N	100.117	0.736	30	50	ACEA	
C=CCC(=O)O	896038	PVEOYINWKBTPIZ-UHFFFAOYSA-N	86.090	0.647	30	50	ACEA	biogenic,in-vitro
CC(C)C(=O)N[C@@H](CS)C(=O)O	3785911	BWBQXMAXLAHHTK-YFKPBYRVSA-N	191.252	0.142	30	50	ACEA	
COCCOc1ccc(C#N)cn1	19438295	JNFWYSQNFRCPTR-UHFFFAOYSA-N	178.191	0.978	30	50	ACEA	in-vitro
CCO/C(C)=N/c1nonc1N	100096698	TYKCPJFDNOQAOC-XBXARRHUSA-N	170.172	0.738	30	50	ACEA	
O=C(O)C#C[C@@H]1CCCNC1	258294535	UFULPZWRAKBPGS-ZETCQYMHSA-N	153.181	0.074	30	50	ACEA	
C[C@@]1(C=O)CCS(=O)(=O)C1	258655077	ZSEQCESDDUXRAV-LURJTMIESA-N	162.210	0.010	30	50	ACEA	
C#CCOC(=O)C1=CCCN(C)C1	25720839	SPHRJZBOFYIKMC-UHFFFAOYSA-N	179.219	0.425	30	50	ACEA	in-vitro
N#Cc1c[nH]c(C(=O)O)c1	26895917	SAEZQFNKTQKVSM-UHFFFAOYSA-N	136.110	0.585	30	50	ACEA	in-vitro
CC(/C=N/O)=N\O	100010998	KFTHGQZJWAXFGG-ZUVMSYQZSA-N	102.093	0.297	30	50	ACEA	in-vitro
COC1=CC=CC(=CNO)C1=O	1857790699	WOFJANXRJRDWNM-UHFFFAOYSA-N	167.164	0.518	30	50	ACEA	
N#Cc1c(O)csc1N	16136141	BBSSHLOVHLENAE-UHFFFAOYSA-N	140.167	0.908	30	50	ACEA	in-vitro
N#Cc1cnc(O)nc1	39053759	VIALDVYHGXADJR-UHFFFAOYSA-N	121.099	0.054	30	50	ACEA	in-vitro
COCCCC=O	39278421	ZRMAOFSYSYAOHQ-UHFFFAOYSA-N	102.133	0.612	30	50	ACEA	in-vitro
N#CCc1ccn[nH]1	96035919	IGBOXGVHHSLXPE-UHFFFAOYSA-N	107.116	0.476	30	50	ACEA	in-vitro
O=CCCc1cnoc1	299805480	PVLRSSNEEAZVOH-UHFFFAOYSA-N	125.127	0.806	30	50	ACEA	
CC#CC(=O)Nc1cnccc1O	307439527	WTORJWQXZMEPAL-UHFFFAOYSA-N	176.175	0.749	30	50	ACEA	
Cn1nccc1[C@@H]1C[C@H]1C=O	725242653	QGURJTGJHLYOSY-NKWVEPMBSA-N	150.181	0.723	30	50	ACEA	
C[C@@H](CC#N)N1CCOCC1	48208925	CRQAVGZAKHAIIV-QMMMGPOBSA-N	154.213	0.621	30	50	ACEA	
N#C[C@H]1C[C@@H](O)C1	306459786	MMJQJSQOTGZCHX-SYDPRGILSA-N	97.117	0.281	30	50	ACEA	
C=CCOCCO	1664999	GCYHRYNSUGLLMA-UHFFFAOYSA-N	102.133	0.181	30	50	ACEA	in-vitro
COc1c(C)c(C#N)c(O)[nH]c1=O	230535725	WNFQOOAMDVBCPX-UHFFFAOYSA-N	180.163	0.269	30	50	ACEA	
ON=C[C@H]1CCCO1	251531437	XONNUSQKKOZKSJ-RXMQYKEDSA-N	115.132	0.625	30	50	ACEA	
C#CCNC(=O)N1CCC=C(F)C1	307727145	FHBPVETUIOAJJV-UHFFFAOYSA-N	182.198	0.888	30	50	ACEA	
C#CCn1nccc1C(=O)OCC	1565504692	VBKVPSUVSWHUPI-UHFFFAOYSA-N	178.191	0.693	30	50	ACEA	
CCB(CC)OC(=O)[C@@H](N)CS	169873138	YGDKOTWMACHKID-LURJTMIESA-N	189.089	0.818	30	50	ACEA	
CC(C)(O)C#C[C@H](O)c1cccnc1	58342	OXFJFKPRALEILQ-JTQLQIEISA-N	191.230	0.889	30	50	ACEA	
COc1cc(C#N)c(C)c(C(N)=O)c1	393270	CLVREYWOEPEQGA-UHFFFAOYSA-N	190.202	0.974	30	50	ACEA	
C=C(CN1CCCC1)C(=O)O	38582506	NJQWKGMEAUKIKT-UHFFFAOYSA-N	155.197	0.723	30	50	ACEA	in-vitro
CC(C)(C#N)CN	75517188	VFJGAQNGDVAFIC-UHFFFAOYSA-N	98.149	0.495	30	50	ACEA	in-vitro
CCOC(=O)[C@@H](C)C=O	3848375	VVCYNVCCODBCOE-YFKPBYRVSA-N	130.143	0.385	30	50	ACEA	in-vitro
CC(C)OC(=O)CC#N	164532	BESQLCCRQYTQQI-UHFFFAOYSA-N	127.143	0.852	30	50	ACEA	in-vitro
CC(=NO)c1cnn(C)c1	252429964	NMPHMNPSFXFAKB-UHFFFAOYSA-N	139.158	0.618	30	50	ACEA	
CCN=C1NCCCCN1	575489352	CCDDIIUXENRDOA-UHFFFAOYSA-N	141.218	0.335	30	50	ACEA	
CS(=O)(=O)OCCC(F)(F)F	2540459	LKXPDOQKELOUCP-UHFFFAOYSA-N	192.158	0.915	30	50	ACEA	in-vitro
CN[C@H](C)C#N	20177354	MTKGPLGETVCLCF-SCSAIBSYSA-N	84.122	0.118	30	50	ACEA	in-vitro
Cc1cc(C#N)[nH]n1	32005330	XTBXUVDOFGVBLP-UHFFFAOYSA-N	107.116	0.590	30	50	ACEA	in-vitro
N#Cc1ccnc2nc[nH]c12	44550832	PSYSLTIGGKLQGF-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	in-vitro
COC(=O)c1cc(C#N)cnc1F	238342429	IRTVQWXLTYREBG-UHFFFAOYSA-N	180.138	0.879	30	50	ACEA	
CCO/C(N)=C/C(=O)C(F)(F)F	15442533	UELADEJAOQURQK-HWKANZROSA-N	183.129	0.954	30	50	ACEA	
C#CCCCCN	44367926	ONUHRYKLJYSRMY-UHFFFAOYSA-N	97.161	0.749	30	50	ACEA	in-vitro
C=CCNC(=O)N1CCCC1	135853284	QWTVAHVMLYSIMT-UHFFFAOYSA-N	154.213	0.978	30	50	ACEA	
C[N@@+]12CCCC[C@H]1CNC(=O)C2	247646513	KKRNKTUUHNVAIL-KWQFWETISA-O	169.248	0.115	30	50	ACEA	
COC(=O)/C=N/N=C1CCOCC1	1857796586	KYDDQMSPLSHIMI-RMKNXTFCSA-N	184.195	0.397	30	50	ACEA	
Cc1ncc(C#N)c(N)n1	165358	YBPNIILOUYAGIF-UHFFFAOYSA-N	134.142	0.239	30	50	ACEA	in-vitro
OCOCC#C[C@H](O)c1ccccc1	22782539	OKQHHCRYUKHIHW-NSHDSACASA-N	192.214	0.690	30	50	ACEA	
COC[C@@H](C)C#N	36677101	ZGQCHFHNSDAMCY-YFKPBYRVSA-N	99.133	0.792	30	50	ACEA	in-vitro
CC(=O)/C=C\N(C)C	100055004	QPWSKIGAQZAJKS-PLNGDYQASA-N	113.160	0.651	30	50	ACEA	
C[C@@H](C#N)CNC(=O)c1cnc[nH]1	306343272	HYFMEGWVNPOALD-LURJTMIESA-N	178.195	0.299	30	50	ACEA	
O=C1OS(=O)(=O)c2ccccc21	1712792	NCYNKWQXFADUOZ-UHFFFAOYSA-N	184.172	0.546	30	50	ACEA	in-vitro
CS(=O)(=O)OCC(F)(F)F	4267524	ICECLJDLAVVEOW-UHFFFAOYSA-N	178.131	0.525	30	50	ACEA	in-vitro
CCc1ncc(C#N)cn1	19093025	MIFBIJDNSKXRMG-UHFFFAOYSA-N	133.154	0.911	30	50	ACEA	in-vitro
Cn1ccc(C#N)c1	39275160	VZSLEHOZJCZYJD-UHFFFAOYSA-N	106.128	0.897	30	50	ACEA	in-vitro
N#C[C@@H]1CCC(=O)C1	83632157	RJDDBRGASHENKL-RXMQYKEDSA-N	109.128	0.879	30	50	ACEA	in-vitro
COC1=CC(=O)[C@H]2[C@H]1[C@H]1CC[C@H]2O1	118083581	LFEQXUBUCXKDPH-ZXZZCXTASA-N	180.203	0.893	30	50	ACEA	
O=C[C@H]1C[C@@]12CCOC2	211630858	XTKMNWFNYKEXLN-RNFRBKRXSA-N	126.155	0.612	30	50	ACEA	
O=C[C@@H]1C[C@H]1C1OCCO1	238645770	SBGQPMZSRRWOFF-NTSWFWBYSA-N	142.154	0.194	30	50	ACEA	
CC#CC(=O)OCC	396079	FCJJZKCJURDYNF-UHFFFAOYSA-N	112.128	0.573	30	50	ACEA	in-vitro
CC(C)(C#N)[C@H]1COCC12OCCO2	299805439	OKGQZCNOTOUBQV-MRVPVSSYSA-N	197.234	0.926	30	50	ACEA	
N#Cc1cc(N)c(N)cc1C#N	39406	PCKAZQYWUDIFQM-UHFFFAOYSA-N	158.164	0.594	30	50	ACEA	in-vitro
C#CC(C)(C)O	1555582	CEBKHWWANWSNTI-UHFFFAOYSA-N	84.118	0.391	30	50	ACEA	in-vitro
Cc1csc(C/C(N)=N/O)n1	13097523	WHPVEWYQDWITBW-UHFFFAOYSA-N	171.225	0.740	30	50	ACEA	in-vitro
N#CC[C@H]1CCC(=O)N1	20285956	FECZAWYEEQYLTK-RXMQYKEDSA-N	124.143	0.179	30	50	ACEA	in-vitro
C=C(C)C(=O)NC[C@H](C)O	2020157	OKPYIWASQZGASP-LURJTMIESA-N	143.186	0.060	30	50	ACEA	in-vitro
CCOC(C#CCO)OCC	2172767	NPLYRABEQXQFJX-UHFFFAOYSA-N	158.197	0.381	30	50	ACEA	
N#Cc1ccccc1N1C(=O)C=CC1=O	3211773	AZAPHGKXZOBTDM-UHFFFAOYSA-N	198.181	0.988	30	50	ACEA	
N#Cc1cnc(C(F)(F)F)nc1N	20272681	RRFXQMOBTKMHNK-UHFFFAOYSA-N	188.112	0.949	30	50	ACEA	
N#Cc1ccc([N+](=O)[O-])[nH]1	44136698	ZVVCRSWBCOBPKF-UHFFFAOYSA-N	137.098	0.795	30	50	ACEA	in-vitro
Cc1cc(C#N)ncc1C(=O)O	307016664	VJFSTKYDJLNHDK-UHFFFAOYSA-N	162.148	0.960	30	50	ACEA	
C#C[C@@H](C)N(C)Cc1cnon1	851988828	CPKRBQRVGTUSJW-SSDOTTSWSA-N	165.196	0.523	30	50	ACEA	
C#CC1(NC)CCOCC1	2325900168	NOYHGEIIKIDXBP-UHFFFAOYSA-N	139.198	0.388	30	50	ACEA	
CC(C)NC(=O)CC#N	152958	LOAHXFVORLJMML-UHFFFAOYSA-N	126.159	0.425	30	50	ACEA	in-vitro
OCCCS	4705782	SHLSSLVZXJBVHE-UHFFFAOYSA-N	92.163	0.299	30	50	ACEA	in-vitro
C=CCN1CCC[C@@H]1C(=O)O	8699064	DOGFGDKIOOAKNQ-SSDOTTSWSA-N	155.197	0.721	30	50	ACEA	in-vitro
N#C[C@]1(F)CCCNC1	95644390	IJVZNKHRRHEQRW-ZCFIWIBFSA-N	128.150	0.602	30	50	ACEA	
N/C(=N\O)c1ccccc1O	100003157	DVAPQSJNIZTABV-UHFFFAOYSA-N	152.153	0.487	30	50	ACEA	
CCOC(=O)[C@H](C)C#N	2042063	MIHRVXYXORIINI-RXMQYKEDSA-N	127.143	0.709	30	50	ACEA	in-vitro
Cc1cnc(N)c(C#N)c1	21981824	OOKFORLRLLVDOD-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	in-vitro
C=C[C@@H]1O[C@H]2[C@@H]3C[C@@H]([C@H]4O[C@@H]34)[C@H]2O1	254293539	XCASRRBFHDBWLQ-OWQPBRRFSA-N	180.203	0.700	30	50	ACEA	
O=C[C@@H]1CC[C@@H]2OC(=O)C[C@H]21	39330394	DOBNBRNXWCUUQW-ACZMJKKPSA-N	154.165	0.527	30	50	ACEA	
CC(=N\O)/C(C)=N/O	96034859	JGUQDUKBUKFFRO-GGWOSOGESA-N	116.120	0.687	30	50	ACEA	
C=CC(OC)OC	404650	OBWGMYALGNDUNM-UHFFFAOYSA-N	102.133	0.791	30	50	ACEA	in-vitro
C=C/C(O)=N/C[C@H]1CCOCO1	328596936	BQWLFZUQEYMPNM-SSDOTTSWSA-N	171.196	0.892	30	50	ACEA	
CO[C@@H](C=O)[C@@H]1CCOC1	259310115	NRQVWRXPGPHCJH-RQJHMYQMSA-N	144.170	0.237	30	50	ACEA	
COC(=O)c1c(C#N)cncc1OC	35270504	CSOQJJMRYXTKLS-UHFFFAOYSA-N	192.174	0.748	30	50	ACEA	in-vitro
CO/N=C\C1=CCCN(C)C1	36288991	YMMXHEYLRHNXAB-TWGQIWQCSA-N	154.213	0.881	30	50	ACEA	in-vitro
C#C/C(C)=C\CO	1851031	ZSJHASYJQIRSLE-XQRVVYSFSA-N	96.129	0.558	30	50	ACEA	
CCCCOS(C)(=O)=O	1668573	LFLBHTZRLVHUQC-UHFFFAOYSA-N	152.215	0.763	30	50	ACEA	in-vitro
CCOC(=O)C[n+]1ccc(C#N)cc1	2567044	GGMRULWDARCFND-UHFFFAOYSA-N	191.210	0.409	30	50	ACEA	
O=C(O)C[n+]1ccccc1	3954466	GJJPLKJBULCRQI-UHFFFAOYSA-O	138.146	0.059	30	50	ACEA	in-vitro
NCCCS	4706593	IYGAMTQMILRCCI-UHFFFAOYSA-N	91.179	0.265	30	50	ACEA	in-vitro
CC(=O)NC1(/C(N)=N\O)CCCCC1	36379866	CBLJEYJLFMHXKX-UHFFFAOYSA-N	199.254	0.572	30	50	ACEA	in-vitro
C=CCCn1cc(C=O)nn1	390822001	DPSUBDJBSOUUFB-UHFFFAOYSA-N	151.169	0.667	30	50	ACEA	
C=CCc1c(C)nc(N)[nH]c1=O	8616008	GHNPMIYKCHMCDS-UHFFFAOYSA-N	165.196	0.389	30	50	ACEA	in-vitro
CCc1nccn1CC#N	33414639	QGRTXXSRTQNWAE-UHFFFAOYSA-N	135.170	0.969	30	50	ACEA	in-vitro
O/N=C1/CCCc2[nH]ncc21	34926205	DKJCYDCGHWJARD-YFHOEESVSA-N	151.169	0.924	30	50	ACEA	
C=C(C)C(=O)O[C@H]1CCOC1=O	38363124	QSUJHKWXLIQKEY-LURJTMIESA-N	170.164	0.421	30	50	ACEA	
CC(C)[C@@H](C#N)C=O	41045798	WBMMJHMFZQJKNC-LURJTMIESA-N	111.144	0.981	30	50	ACEA	in-vitro
C1C[C@H]2O[C@@H]2C1	100004072	GJEZBVHHZQAEDB-RFZPGFLSSA-N	84.118	0.938	30	50	ACEA	in-vitro
C(=N/Nc1nnn[nH]1)\c1ccccc1	3897270	JMOPXACZQKGJNN-RMKNXTFCSA-N	188.194	0.646	30	50	ACEA	
C#CC[n+]1ccc(N(C)C)cc1	5342431	YGKFQKOTNDCHPQ-UHFFFAOYSA-N	161.228	0.673	30	50	ACEA	
Cc1[nH]c2c(C#N)cnn2c(=O)c1C	136094502	HTPIVKYDFMWQOP-UHFFFAOYSA-N	188.190	0.511	30	50	ACEA	
C=CCCCn1nccc1C(N)=O	170619677	JANGFSMXAPDPER-UHFFFAOYSA-N	179.223	0.948	30	50	ACEA	
C[C@H]1OS(=O)O[C@@H]1C	1687464	SAPINXZHMGNTEC-QWWZWVQMSA-N	136.172	0.389	30	50	ACEA	
CC(C)=NNC1=NCCCN1	96027743	AIXSHPMSBIMPJE-UHFFFAOYSA-N	154.217	0.321	30	50	ACEA	
CC#C[C@@H](C)O	2508066	HJFRLXPEVRXBQZ-RXMQYKEDSA-N	84.118	0.391	30	50	ACEA	
C=CCN1CCCC1=O	3865393	DURRSEGFTCZKMK-UHFFFAOYSA-N	125.171	0.795	30	50	ACEA	in-vitro
C=C1CNOC1	950757351	WJHUQVCECCIXOI-UHFFFAOYSA-N	85.106	0.077	30	50	ACEA	
N#CCCN1CCCC1	2146619	PDVYZQGNSCSKPG-UHFFFAOYSA-N	124.187	0.996	30	50	ACEA	in-vitro
C/C(CS)=N\O	5184170	RYOVLPIUSNOGAK-ONEGZZNKSA-N	105.162	0.766	30	50	ACEA	
C=C(C)CNN	19171867	WKWPTGYQIHKPSJ-UHFFFAOYSA-N	86.138	0.026	30	50	ACEA	in-vitro
O=C[C@@H]1[C@@H]2CCOC[C@@H]12	1857778139	GPSFQOOKZONXJA-RRKCRQDMSA-N	126.155	0.468	30	50	ACEA	
C[C@@H](C#N)CN1CCOCC1	31945910	JXQSZQWKSMYNGQ-QMMMGPOBSA-N	154.213	0.478	30	50	ACEA	
C=CCN1CCCS1(=O)=O	35031447	BGTFGNCOHDJRAL-UHFFFAOYSA-N	161.226	0.208	30	50	ACEA	
CNC(=S)N/N=C(\C)C(C)=O	116748224	KNXCDWOWHJBVLA-XBXARRHUSA-N	173.241	0.045	30	50	ACEA	
CNc1cc(C#N)n(C)n1	261085204	VTBFQJIOONYIGA-UHFFFAOYSA-N	136.158	0.333	30	50	ACEA	
N#Cc1nccc(O)c1F	306619589	VJULTNDZMLAOJX-UHFFFAOYSA-N	138.101	0.798	30	50	ACEA	
CCOS(=O)(=O)CC	1995111	PPCXFTKZPBHXIW-UHFFFAOYSA-N	138.188	0.373	30	50	ACEA	in-vitro
N#Cc1ccc(CN)nc1	72231168	BWBACBYKMZASGM-UHFFFAOYSA-N	133.154	0.412	30	50	ACEA	in-vitro
C#CC[C@@]1(C(=O)OC)CCCN1	238800327	IIMRGSYBSFCEGG-VIFPVBQESA-N	167.208	0.305	30	50	ACEA	
CC(C)=NO[C@@H](C)C(=O)O	156977	DVTXLOLRLNACCF-YFKPBYRVSA-N	145.158	0.872	30	50	ACEA	
C=CCC(C(=O)OC)C(=O)OC	403220	VZNFVLWVVHHMBG-UHFFFAOYSA-N	172.180	0.525	30	50	ACEA	
C#CC1(CO)CC1	168390744	QZNDCPWWVJPXHN-UHFFFAOYSA-N	96.129	0.392	30	50	ACEA	in-vitro
N#C[C@H]1C[C@H](N)C1	307560282	PZADMZULTQOXJY-URHBZAFASA-N	96.133	0.247	30	50	ACEA	
C#C[C@](C)(CC)OC(N)=O	2040864	GXCDLJXPZVCHBX-SSDOTTSWSA-N	141.170	0.884	30	50	ACEA	
CN[C@@H](C)C#N	20177351	MTKGPLGETVCLCF-BYPYZUCNSA-N	84.122	0.118	30	50	ACEA	in-vitro
Cn1cnc2cc(C#N)cnc21	38534109	SRIALOFVTNQJFU-UHFFFAOYSA-N	158.164	0.840	30	50	ACEA	in-vitro
O/N=C1\CO[C@@H]2C[C@H](O)CC[C@@H]12	6761016	FYGKUSWMKUVGGH-IZAJQHFOSA-N	171.196	0.376	30	50	ACEA	
C=CCn1nnc(NC(=O)CCC)n1	10010752	ZZFIZFFZPVFTEP-UHFFFAOYSA-N	195.226	0.598	30	50	ACEA	
C#CCN1CCC[C@@H](C(=O)O)C1	21951542	XFMSYSNYSWRUAO-MRVPVSSYSA-N	167.208	0.416	30	50	ACEA	
COC(=O)c1ccnc(C#N)c1	21984970	ORVHMLCJEKDDAX-UHFFFAOYSA-N	162.148	0.740	30	50	ACEA	
N#Cc1ccon1	22009492	QUBXULZTCLXFRV-UHFFFAOYSA-N	94.073	0.546	30	50	ACEA	in-vitro
C=CC(O)C=C	1845568	ICMWSAALRSINTC-UHFFFAOYSA-N	84.118	0.719	30	50	ACEA	
C[C@H]1CO[S@](=O)O1	4803081	SJHAYVFVKRXMKG-CLTAVNFZSA-N	122.145	0.000	30	50	ACEA	in-vitro
Cn1nc(Br)nc1C#N	71372421	SADMJXPDCHSGRM-UHFFFAOYSA-N	187.000	0.449	30	50	ACEA	in-vitro
C#C[C@H](C)N(C)C	230545587	QNDMMDXLXPLISP-LURJTMIESA-N	97.161	0.570	30	50	ACEA	
CC#CCOC(C)=O	2555299	ZSMZQEFXKCGILJ-UHFFFAOYSA-N	112.128	0.573	30	50	ACEA	
N#Cc1cccc(NN)c1	4218932	SBOSIWQIJOMACM-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	in-vitro
Cc1cc(O)[nH]c(=O)c1C#N	9122083	YRGYYQCOWUULNF-UHFFFAOYSA-N	150.137	0.261	30	50	ACEA	biogenic,in-vitro
C[C@@H](N)CC#N	6036082	PPBSMPOYVPZOFM-SCSAIBSYSA-N	84.122	0.247	30	50	ACEA	in-vitro
CC1(C)C[C@](C)(O)N[C@@H](S)N1	39945171	HMSWFBXXGOMYTB-FSPLSTOPSA-N	176.285	0.270	30	50	ACEA	
CO[C@@H](C=O)C1CCOCC1	238854258	NEGBAJIZAWXNFL-QMMMGPOBSA-N	158.197	0.627	30	50	ACEA	
CC1=NOC(=O)[C@@H]1C	100009463	UYYXCVRLRKSYAA-GSVOUGTGSA-N	113.116	0.555	30	50	ACEA	
Cc1cc(O)c(C#N)n1C	259867229	SZDDKXCVBWMISL-UHFFFAOYSA-N	136.154	0.911	30	50	ACEA	
C=CCN1C(=O)C=CC1=O	1720445	PSFDAYXWBWRTSM-UHFFFAOYSA-N	137.138	0.097	30	50	ACEA	
N#CCN1C(=O)COc2ccccc21	4475796	GIAYQAAXNNMIET-UHFFFAOYSA-N	188.186	0.936	30	50	ACEA	in-vitro
C#C[C@@](C)(N)CC	5575019	YGWRQPVJLXLHAC-ZCFIWIBFSA-N	97.161	0.747	30	50	ACEA	in-vitro
N#C[C@@H]1CCCC1=O	1728972	IPMQSLPLJDKUPI-YFKPBYRVSA-N	109.128	0.879	30	50	ACEA	in-vitro
C#C[C@H](N)[C@@H]1CCCCO1	130260239	JCBSSBZAQMJQCB-YUMQZZPRSA-N	139.198	0.516	30	50	ACEA	
N#C[C@@H]1CSCC1=O	501238	OHPSBDAUCJNDHP-SCSAIBSYSA-N	127.168	0.442	30	50	ACEA	in-vitro
N#Cc1cnc(Cl)nc1N	2169278	WDHFCSOENXEMRC-UHFFFAOYSA-N	154.560	0.584	30	50	ACEA	in-vitro
N#CCC(=O)C1CCOCC1	61672426	BEMLWTKUQPQXNH-UHFFFAOYSA-N	153.181	0.896	30	50	ACEA	in-vitro
CC(=O)ONC(=O)c1ccccc1O	2046853	PCFWLDHLJWUGSU-UHFFFAOYSA-N	195.174	0.600	30	50	ACEA	in-vivo
N#Cc1ccnc(C(=O)O)c1	12336457	CMKZSIGRFONKKC-UHFFFAOYSA-N	148.121	0.651	30	50	ACEA	in-vitro
O=CCOc1ccccn1	114880782	SOKVSOZQZOFBDJ-UHFFFAOYSA-N	137.138	0.659	30	50	ACEA	
CC(C=NO)=NO	254873195	KFTHGQZJWAXFGG-UHFFFAOYSA-N	102.093	0.297	30	50	ACEA	
Cc1nccc(C#N)c1O	39349072	DWMCMHYZWSJPCJ-UHFFFAOYSA-N	134.138	0.967	30	50	ACEA	
CC(=O)c1sc(N=C(N)N)nc1C	83236050	XHBAZMWWFLADIQ-UHFFFAOYSA-N	198.251	0.559	30	50	ACEA	
C#CC(=O)N1CCC[C@H](COC)C1	307706571	ZXZPRDOQQHTKSA-VIFPVBQESA-N	181.235	0.505	30	50	ACEA	
C[C@H](C#N)n1cnc(N)c1	685951076	HYUZZFNDAJESDL-RXMQYKEDSA-N	136.158	0.550	30	50	ACEA	
C=CCNCC#CC	2509944	LIIACOIRPHMPON-UHFFFAOYSA-N	109.172	0.785	30	50	ACEA	in-vitro
Cc1nn(C)c(C)c1C#N	1384967	LLHFZIYFAUWQTM-UHFFFAOYSA-N	135.170	0.909	30	50	ACEA	in-vitro
C(C[C@H]1CO1)[C@H]1CO1	1679338	HTJFSXYVAKSPNF-WDSKDSINSA-N	114.144	0.564	30	50	ACEA	
N/C(=N\O)c1ccc([N+](=O)[O-])cc1	4300058	SRNSBDNIAKCXGI-UHFFFAOYSA-N	181.151	0.689	30	50	ACEA	in-vitro
N/C(Cc1ccc([N+](=O)[O-])cc1)=N/O	12368462	AXZQCCJPIUSSSZ-UHFFFAOYSA-N	195.178	0.884	30	50	ACEA	
N#Cc1cccc(/C(N)=N\O)c1	43769340	JWIHUEJQEREZDN-UHFFFAOYSA-N	161.164	0.653	30	50	ACEA	in-vitro
C[C@@H](C#N)n1cccc(N)c1=O	218183730	JRIJTTWUKAZEOL-LURJTMIESA-N	163.180	0.515	30	50	ACEA	
CC#CCOc1ncccc1C(=N)N	263625033	WENYWAKREBETLO-UHFFFAOYSA-N	189.218	0.768	30	50	ACEA	
N#C[C@H]1CNCC12CC(C(=O)O)C2	685944831	BLMGNDGADNHVHS-CRMOQAEOSA-N	180.207	0.210	30	50	ACEA	
O=C1CCCC[C@H]1[N+](=O)[O-]	4528690	SZNILIWUUKKNPE-RXMQYKEDSA-N	143.142	0.775	30	50	ACEA	in-vitro
C=C(C)C(=O)OCCN	1841244	QLIBJPGWWSHWBF-UHFFFAOYSA-N	129.159	0.064	30	50	ACEA	in-vitro
C=C(C)CN1CCNCC1	19474108	KFKOZGPFYSPNQZ-UHFFFAOYSA-N	140.230	0.468	30	50	ACEA	
N#CCC1=CC=CO[C@@H]1O	1857790434	MHNUXNRSMOEZRK-ZETCQYMHSA-N	137.138	0.689	30	50	ACEA	
CS(=O)(=O)N/N=C/c1ccccc1	431734	OAKWDJZMYUUGPP-VQHVLOKHSA-N	198.247	0.570	30	50	ACEA	
C[C@H]1CC(=O)C=C(N)C1	22126774	OUTDGRREBULAEH-RXMQYKEDSA-N	125.171	0.828	30	50	ACEA	in-vitro
CC(=O)[C@@H]1C(=O)C=C(C)OC1=O	19230132	PGRHXDWITVMQBC-SSDOTTSWSA-N	168.148	0.221	30	50	ACEA	biogenic,in-man
CCO[C@H](C)OC[C@H]1CO1	39393981	LKOYNWCKHRXSKP-BQBZGAKWSA-N	146.186	0.784	30	50	ACEA	in-vitro
N#C[C@@H]1NC[C@@H]2C[C@H]21	103525752	JFUYLMCSIHJLOX-JKUQZMGJSA-N	108.144	0.118	30	50	ACEA	in-vitro
CC#CCCn1cc(C#N)nn1	585133100	SQKHWDXDJLFGPI-UHFFFAOYSA-N	160.180	0.563	30	50	ACEA	
CC[C@H](O)CC/N=C1/NCCN1CC	1776004020	KNXRAELEJAZKOL-VIFPVBQESA-N	199.298	0.429	30	50	ACEA	
N#CCC(=O)NCc1cccnc1	5394888	SYFMQBDZEJECPU-UHFFFAOYSA-N	175.191	0.611	30	50	ACEA	in-vitro
CCNCCC#N	1694008	RUVUQOOKKGVDNN-UHFFFAOYSA-N	98.149	0.510	30	50	ACEA	in-vitro
N#Cc1cccc(C(N)=O)n1	39064580	RIQROIGOHGXLPI-UHFFFAOYSA-N	147.137	0.052	30	50	ACEA	in-vitro
C#C[C@H](CN)C(C)C	230963545	YKVWAKRADDKQQR-SSDOTTSWSA-N	111.188	0.851	30	50	ACEA	
Cc1nccn1CC#N	19433908	NWZKSTUZKJCCMK-UHFFFAOYSA-N	121.143	0.715	30	50	ACEA	in-vitro
N#Cc1cccnc1C=O	26459965	HEGFDRXMXUROBE-UHFFFAOYSA-N	132.122	0.766	30	50	ACEA	
COc1cnc(C#N)nc1	392475	XNTMYEPSFCHEPA-UHFFFAOYSA-N	135.126	0.357	30	50	ACEA	in-vitro
CCN(C(=O)CC#N)C(=O)NC(C)C	1696293	GAFCYTHLXXPDTF-UHFFFAOYSA-N	197.238	0.867	30	50	ACEA	
C#C[C@@H](N)C[C@@H]1CCOC1	157495278	UHJJXRVEWANAFI-JGVFFNPUSA-N	139.198	0.374	30	50	ACEA	
O=C(C[n+]1ccccc1)C1CC1	2809949	QGFOFGUJZDUMAS-UHFFFAOYSA-N	162.212	0.953	30	50	ACEA	
CC1=[N+]([O-])[C@H]2CCCC[C@@H]2N(O)C1=O	23114657	HCIQWAQDKKPTED-YUMQZZPRSA-N	198.222	0.500	30	50	ACEA	
C#CC1(C(=O)OC)CC1	219376570	GNQDMDGANKZKFF-UHFFFAOYSA-N	124.139	0.573	30	50	ACEA	
CC[S@](C)(=O)=NCC#N	253388056	AYFVNVLIQCAEJC-VIFPVBQESA-N	146.215	0.628	30	50	ACEA	
CC[C@H](CC#N)[C@@H](N)C(=O)O	259512674	CEYQMKLFOMLOEW-PHDIDXHHSA-N	156.185	0.338	30	50	ACEA	
C#CCC1(N)CCOCC1	575472242	JINOEYFTIFTCAP-UHFFFAOYSA-N	139.198	0.518	30	50	ACEA	
CCOC(=O)c1cc(/C=N/O)on1	2325791676	KLXFDLRQCGLLKN-XBXARRHUSA-N	184.151	0.659	30	50	ACEA	
NC(=S)N/N=C/c1cccnc1	11990843	ABWLRVJYVVQTGQ-BJMVGYQFSA-N	180.236	0.249	30	50	ACEA	in-man
C#Cc1ncccc1CO	116294487	SWZXHRZCSCEUKH-UHFFFAOYSA-N	133.150	0.555	30	50	ACEA	
CC(C)(C#N)C1CNC1	221906179	YKHULRORHKZNGY-UHFFFAOYSA-N	124.187	0.756	30	50	ACEA	
Cc1ncc2c(c1/C(N)=N\O)CCC2	72447024	PIIDEYBAVJKBBW-UHFFFAOYSA-N	191.234	0.973	30	50	ACEA	
N#C[C@@H]1CCSC1=O	91675797	OZPWGHDGYYXVNI-BYPYZUCNSA-N	127.168	0.790	30	50	ACEA	
C1[C@H]2C[C@]3(CO3)[C@H]1[C@@H]1O[C@@H]21	114525800	GEIDOFPJIIHSCE-BJNUKLAGSA-N	138.166	0.563	30	50	ACEA	
N#Cc1cnn(-c2ncccn2)c1N	8715166	SIEFZVDTJZTHPL-UHFFFAOYSA-N	186.178	0.116	30	50	ACEA	in-vitro
N/C(=N\O)c1cccc(N)c1	12647933	OPGWBTKZYLRPRW-UHFFFAOYSA-N	151.169	0.363	30	50	ACEA	in-vitro
C[C@H]1O[C@@H]1C	1609006	PQXKWPLDPFFDJP-QWWZWVQMSA-N	72.107	0.794	30	50	ACEA	
CC1=C[C@H](C)[C@@H]2C(=O)N(O)C(=O)[C@H]2C1	245297220	QQPOHGCVHYUWIL-FXQIFTODSA-N	195.218	0.963	30	50	ACEA	
C=CC(=O)N[C@H](C#N)[C@H]1CCOC1	1875267058	CBOGZRJTPUIEMP-JGVFFNPUSA-N	180.207	0.217	30	50	ACEA	
CC(C)NCCC#N	1688364	XBAXAJAODIQLCI-UHFFFAOYSA-N	112.176	0.898	30	50	ACEA	
C=CCN	17654097	VVJKKWFAADXIJK-UHFFFAOYSA-N	57.096	0.131	30	50	ACEA	in-vitro
CCOC(=O)c1cn[nH]c1C#N	34260498	YIFOMNFBIJFEFH-UHFFFAOYSA-N	165.152	0.458	30	50	ACEA	in-vitro
N#Cc1ccc(N)c(O)c1	67173006	HKZPOGZBKIWMPO-UHFFFAOYSA-N	134.138	0.846	30	50	ACEA	
C[C@H]1CCn2ncc(C#N)c2N1	261049017	FKURNPMVEXUGKP-LURJTMIESA-N	162.196	0.959	30	50	ACEA	
CC(C)(C)OC(=O)NC[C@H]1CO1	2548327	ZBBGKXNNTNBRBH-LURJTMIESA-N	173.212	0.910	30	50	ACEA	in-vitro
C=C[C@@H]1CNC(=S)O1	5226611	UZQVYLOFLQICCT-SCSAIBSYSA-N	129.184	0.446	30	50	ACEA	biogenic,in-vitro
CN(C)C=NN=CN(C)C	254490671	AYTAYKXVFZPRAF-UHFFFAOYSA-N	142.206	0.081	30	50	ACEA	
CC(=O)OC(C)(C#N)C#N	388666	OSNAAKXQIFQLNS-UHFFFAOYSA-N	138.126	0.355	30	50	ACEA	
C=C(C)C(=O)NC[C@@H](C)O	2020158	OKPYIWASQZGASP-ZCFIWIBFSA-N	143.186	0.060	30	50	ACEA	in-vitro
C=CCCNC	39271917	QKWULNOMHKBBLA-UHFFFAOYSA-N	85.150	0.782	30	50	ACEA	
CCOC(=O)C#N	72399817	MSMGXWFHBSCQFB-UHFFFAOYSA-N	99.089	0.073	30	50	ACEA	in-vitro
C#C[C@@H](O)CC	2044152	LBSKEFWQPNVWTP-RXMQYKEDSA-N	84.118	0.391	30	50	ACEA	in-vitro
CCOC(C)=NC#N	242614913	PLVWUINOWYHRAA-UHFFFAOYSA-N	112.132	0.922	30	50	ACEA	
CC#CC(=O)NCc1cc(C)n[nH]1	306156812	LDVUFSRIONYEHD-UHFFFAOYSA-N	177.207	0.358	30	50	ACEA	
C=CC[C@@]1(O)CCOC1	86712657	GLLGVEJFPXHOOS-SSDOTTSWSA-N	128.171	0.714	30	50	ACEA	
C=C/C(O)=N/CCn1nnnc1C	328597659	IOAPJKXDMQXKMD-UHFFFAOYSA-N	181.199	0.124	30	50	ACEA	
CC#CC(=O)N[C@@H]1CCC[C@@]1(C)O	1875367902	XYZKRDFDZZUWJR-PSASIEDQSA-N	181.235	0.429	30	50	ACEA	
CCOC(=O)[C@H]1CCCN(CC#N)C1	19512846	JWAIADWIXLFQJB-VIFPVBQESA-N	196.250	0.785	30	50	ACEA	in-vitro
C[C@H]1CN(C)C[C@H](C#N)O1	261113973	BUYDNNIRXJMZPD-BQBZGAKWSA-N	140.186	0.229	30	50	ACEA	
N/C(=N/O)c1ccccc1N	4912395	CFZHYRNQLHEHJS-UHFFFAOYSA-N	151.169	0.363	30	50	ACEA	in-vitro
N#Cc1csc(N)n1	12320990	YWADAVLEEDKKHR-UHFFFAOYSA-N	125.156	0.597	30	50	ACEA	
C#CCOCC=C	34604503	GAQOILKTBJWUQM-UHFFFAOYSA-N	96.129	0.822	30	50	ACEA	
COCCOCCOCCC=O	82113188	OBRBOVOZENLKGQ-UHFFFAOYSA-N	176.212	0.255	30	50	ACEA	
O=C1Nc2ccccc2/C1=N/O	18149198	LNMAXZZQNSPQSR-UHFFFAOYSA-N	162.148	0.817	30	50	ACEA	
CCO/C=C/C(=O)C(=O)OCC	33945146	XPBYGYFJOZXYOE-AATRIKPKSA-N	172.180	0.669	30	50	ACEA	
N#CCNC(=O)[C@H]1CCC[C@H](O)C1	306709916	MCWJYQZFFIOKOP-YUMQZZPRSA-N	182.223	0.177	30	50	ACEA	
CCC#CCCO	2015917	ODEHKVYXWLXRRR-UHFFFAOYSA-N	98.145	0.782	30	50	ACEA	
N#CC1(CN)CC1	66054997	WICRKCABAQJKSY-UHFFFAOYSA-N	96.133	0.249	30	50	ACEA	in-vitro
C#CCN1Cc2c[nH]nc2C1	1775996559	XEMMSJCOUBFXHM-UHFFFAOYSA-N	147.181	0.359	30	50	ACEA	
C#CC1CCN(C)CC1	72231511	GKSZTGKBJYXEET-UHFFFAOYSA-N	123.199	0.961	30	50	ACEA	
C=CCC1CNC1	116364512	RXJXOVZCNNKSGW-UHFFFAOYSA-N	97.161	0.782	30	50	ACEA	in-vitro
C=C[C@H](C)O	2034518	MKUWVMRNQOOSAT-BYPYZUCNSA-N	72.107	0.553	30	50	ACEA	in-vitro
CCC#CCCOCCO	2143525	BFBXFPULWYNTJH-UHFFFAOYSA-N	142.198	0.799	30	50	ACEA	
C=CCN1CCN(C(=O)CC)CC1	20572684	XGEDTXJXOOFREU-UHFFFAOYSA-N	182.267	0.727	30	50	ACEA	
N#Cc1ccc2c(c1)C[C@H](N)C2	117107330	ZHPOAQSSSNBZND-SNVBAGLBSA-N	158.204	0.984	30	50	ACEA	in-vitro
Cn1nc(C#N)c2cccnc21	200220382	QCDPQXVFZVSJJH-UHFFFAOYSA-N	158.164	0.840	30	50	ACEA	
C[C@@H]1CN(C)CC/C1=N\O	15986998	MIAZXTJATUTJQW-UCTBAKFRSA-N	142.202	0.788	30	50	ACEA	
N#CC[C@@H](N)c1ccccn1	71495355	JQFYCENTMKDUBW-SSDOTTSWSA-N	147.181	0.995	30	50	ACEA	
CB1OB(C)OB(C)O1	169743145	GBBSAMQTQCPOBF-UHFFFAOYSA-N	125.538	0.404	30	50	ACEA	in-vitro
C=C/C(O)=N/[C@]1(C#N)CCOC1	328600550	YNCAOHLUPLKKTL-QMMMGPOBSA-N	166.180	0.812	30	50	ACEA	
C#C[C@](C)(O)CC	1238584	QXLPXWSKPNOQLE-LURJTMIESA-N	98.145	0.781	30	50	ACEA	world
N#Cc1ncccn1	2531032	IIHQNAXFIODVDU-UHFFFAOYSA-N	105.100	0.348	30	50	ACEA	in-vitro
O=C(O)CCCS	5112980	DTRIDVOOPAQEEL-UHFFFAOYSA-N	120.173	0.781	30	50	ACEA	in-vitro
OCCC#CCN1CCCC1	5630991	QLIJEQBMVOXHHZ-UHFFFAOYSA-N	153.225	0.468	30	50	ACEA	in-vitro
N#Cc1ccccc1CS(N)(=O)=O	4218902	JWFWNBJKHZPLAJ-UHFFFAOYSA-N	196.231	0.347	30	50	ACEA	
N#Cc1ccc(OCC(N)=O)cc1	9953674	HJOKJBKBRZGRKC-UHFFFAOYSA-N	176.175	0.422	30	50	ACEA	
O=C[C@H]1CCCCC1=O	38885921	BPPPUFSZQDCMEE-ZCFIWIBFSA-N	126.155	0.945	30	50	ACEA	in-vitro
N#Cc1c(N)cn2c1CCC2	96511552	BLNBRCWCCVJYML-UHFFFAOYSA-N	147.181	0.888	30	50	ACEA	
CCOC(=O)CC#N	164473	ZIUSEGSNTOUIPT-UHFFFAOYSA-N	113.116	0.463	30	50	ACEA	in-vitro
O=C[C@H]1CCOC1	4979101	GSUBXIVOZXWGKF-RXMQYKEDSA-N	100.117	0.222	30	50	ACEA	
N#Cc1ccnc(N)c1N	216854287	SZHXAWMCDVOKTH-UHFFFAOYSA-N	134.142	0.118	30	50	ACEA	
CC12CNCC(C)(CNC1)C2=NO	32498192	PMSBRILSFOHSSC-UHFFFAOYSA-N	183.255	0.036	30	50	ACEA	
N#Cc1ccccc1CS(=O)(=O)O	2165041	OYMQCBRJXXPHNZ-UHFFFAOYSA-N	197.215	0.946	30	50	ACEA	
CC(C)(N)C#N	19735185	JQULXIOYDDCNGR-UHFFFAOYSA-N	84.122	0.247	30	50	ACEA	in-vitro
N#Cc1cc([N+](=O)[O-])cnc1N	50442269	MHYPWAYUKRVTOZ-UHFFFAOYSA-N	164.124	0.444	30	50	ACEA	
CS/C(=N/C#N)N1CCOCC1	100379715	STUDYASYNMISQR-VQHVLOKHSA-N	185.252	0.519	30	50	ACEA	
C1CO[C@@H](C[C@H]2CO2)C1	115688388	GEHIJNAWSPXUSJ-RQJHMYQMSA-N	128.171	0.954	30	50	ACEA	
C[C@H]1CCO[S@](=O)O1	4578226	WGMZCGUVEQNCCE-RNHFCUEFSA-N	136.172	0.391	30	50	ACEA	
C#CCN(C[C@@H]1CCCO1)C(=O)C=C	1875389761	HBYZQUFOBNMJAL-JTQLQIEISA-N	193.246	0.813	30	50	ACEA	
C=CCNC(=O)OCC	2159800	AOHHOQCLVBLOHU-UHFFFAOYSA-N	129.159	0.919	30	50	ACEA	in-vitro
N/C(=N\N=C1CCCCC1)N[N+](=O)[O-]	5839951	DANGWJHGWYNEIT-UHFFFAOYSA-N	199.214	0.403	30	50	ACEA	
N#C[C@H]1CC[C@@H](O)C1	82164363	CBYFMEDJHNTXQX-NTSWFWBYSA-N	111.144	0.671	30	50	ACEA	in-vitro
ON=C1C2[C@H]3C4C5[C@H]3C1[C@H]5[C@@H]24	104279918	UOLPMNJOWHXLTM-DWKXBLLPSA-N	147.177	0.814	30	50	ACEA	
O=C1C=C[C@@H]2[C@H]3C=C[C@@H]([C@H]3O)[C@H]12	104282118	OEFIDCSTXSWVTG-RXMKQEINSA-N	162.188	0.534	30	50	ACEA	
c1csc(B2OCCCO2)c1	169747447	CVRRKUUSGIROSB-UHFFFAOYSA-N	168.026	0.880	30	50	ACEA	in-vitro
COCCc1ncc(C#N)cn1	29865952	LXJHFBZUYAJBEU-UHFFFAOYSA-N	163.180	0.537	30	50	ACEA	in-vitro
CCOC(=O)C#Cc1ccncc1	95635419	DJFGCHADKAHSFR-UHFFFAOYSA-N	175.187	0.996	30	50	ACEA	in-vitro
C#C[C@@H]1CCOC1	95708174	YHAJZHXJKUOHJZ-ZCFIWIBFSA-N	96.129	0.656	30	50	ACEA	in-vitro
CCOC(=O)Cn1cnc(C#N)c1	167229400	RICHBBLPKXJZLP-UHFFFAOYSA-N	179.179	0.318	30	50	ACEA	in-vitro
CC#CC(=O)N[C@H]1C[C@@H]1OCC	306487665	UFXKESGMFMQGLK-YUMQZZPRSA-N	167.208	0.303	30	50	ACEA	
C=CCS(C)(=O)=O	1596064	WOPDMJYIAAXDMN-UHFFFAOYSA-N	120.173	0.217	30	50	ACEA	biogenic,in-man
Cc1nc(C)n(CCC#N)n1	41062771	TYBLNWJCFRAZAB-UHFFFAOYSA-N	150.185	0.809	30	50	ACEA	
CC#CC(=O)N1CCC=C[C@@H]1COC	1875380943	FOAIGKZHEJDLDJ-SNVBAGLBSA-N	193.246	0.813	30	50	ACEA	
CC#CC(=O)OC	1765591	UJQCANQILFWSDJ-UHFFFAOYSA-N	98.101	0.183	30	50	ACEA	in-vitro
CC(C)(C)C(=O)ON	34122123	RSDAEJUBONORIX-UHFFFAOYSA-N	117.148	0.449	30	50	ACEA	
Cn1cc(C#N)cc1C(=O)O	72296309	LLTHJWLVXXYIQH-UHFFFAOYSA-N	150.137	0.595	30	50	ACEA	in-vitro
CC(=O)[C@H]1C[C@H]1C#N	238083700	XZVBXESTSCGHAN-NTSWFWBYSA-N	109.128	0.735	30	50	ACEA	
N=C(NN=C1CCCC1)N[N+](=O)[O-]	1231765	XWMNQDHLEJZYCO-UHFFFAOYSA-N	185.187	0.222	30	50	ACEA	
N#CCc1c[nH]cn1	8100958	DQZBHUXBFNBJLX-UHFFFAOYSA-N	107.116	0.476	30	50	ACEA	in-vitro
C=CCN1C[C@H](C(=O)O)CCC1=O	12343743	AOFDOEKCFHBUKP-SSDOTTSWSA-N	183.207	0.496	30	50	ACEA	in-vitro
CCn1cncc(C#N)c1=O	67425294	ALNOIJZZESNXAU-UHFFFAOYSA-N	149.153	0.135	30	50	ACEA	in-vitro
N#C[C@]1(CO)CC12CCNCC2	261043490	DEFSEEQXSODAPT-VIFPVBQESA-N	166.224	0.262	30	50	ACEA	
C=CCSc1nc(O)cc(=O)n1C	2871109	BLTFKFGUGUEREP-UHFFFAOYSA-N	198.247	0.764	30	50	ACEA	
C#Cc1cnc2cnccn12	24552050	LLYBBCIBNZDXHV-UHFFFAOYSA-N	143.149	0.711	30	50	ACEA	
N#Cc1cncc([N+](=O)[O-])c1	199137449	XKPXFRMYMCOVJN-UHFFFAOYSA-N	149.109	0.861	30	50	ACEA	
N#C[C@H]1CNCCC1(F)F	260151071	YJTOXZFKMOHZBX-YFKPBYRVSA-N	146.140	0.755	30	50	ACEA	
C#CCN1CCC[C@H](C(=O)O)C1	21951544	XFMSYSNYSWRUAO-QMMMGPOBSA-N	167.208	0.416	30	50	ACEA	
C/C(=N\N=C(N)N)c1ccc(C)cc1	33387985	TZDPDLSSNJSETN-MDWZMJQESA-N	190.250	0.992	30	50	ACEA	
CO/N=C(\C)c1ccc[n+]([O-])c1	39253238	BBGBGLLEYRZVKF-VQHVLOKHSA-N	166.180	0.690	30	50	ACEA	
Cc1nc(C#N)cnc1N	91692971	KGXZYHAPJPNZSU-UHFFFAOYSA-N	134.142	0.239	30	50	ACEA	in-vitro
CC(C)(CO)C(=O)CC#N	38841245	IJVQRWPXBNGDTA-UHFFFAOYSA-N	141.170	0.488	30	50	ACEA	in-vitro
CC[C@](C)(N)C#N	13354824	JCLSEQJEXYHVTC-YFKPBYRVSA-N	98.149	0.637	30	50	ACEA	
C1CCN(C[C@H]2CO2)CC1	5066127	JWYRPOYJRRHHIL-QMMMGPOBSA-N	141.214	0.871	30	50	ACEA	
C[C@@]1(C#N)CCNC1	91691272	FVPYQTSLDMVWBM-LURJTMIESA-N	110.160	0.510	30	50	ACEA	in-vitro
COC(=O)[C@H]1C(=O)C=C(O)C[C@H]1C	95857874	LERVJUHEEFGWMW-SVGQVSJJSA-N	184.191	0.826	30	50	ACEA	
C=C[C@@H]1O[C@@H](O)[C@H]2OC(C)(C)O[C@@H]12	139527684	GKEXXSPLHBSKEG-DKXJUACHSA-N	186.207	0.410	30	50	ACEA	
N#CCCn1cccn1	2584631	SJXLTSDYZRWRQH-UHFFFAOYSA-N	121.143	0.797	30	50	ACEA	
Cc1nc(C#N)ccc1O	117676987	REROTIHWEKPFOR-UHFFFAOYSA-N	134.138	0.967	30	50	ACEA	
CCOc1cnc(C#N)nc1	260810044	MYRDCRBKLMGKLF-UHFFFAOYSA-N	149.153	0.747	30	50	ACEA	
C=CC(=O)N[C@@H](C#N)c1cccnc1	1875305999	OWLCARHCZDEHJR-VIFPVBQESA-N	187.202	0.948	30	50	ACEA	
N#C[C@H]1CCCNCC1	57354176	FDDYAXBCPQKJLJ-ZETCQYMHSA-N	124.187	0.900	30	50	ACEA	in-vitro
C1[C@@H]2O[C@@H]2C[C@@H]2[C@H]1C[C@@H]1O[C@@H]12	252694558	MGAKFFHPSIQGDC-MSKRCNKPSA-N	152.193	0.951	30	50	ACEA	biogenic
CCCC#CC(=O)O	1565357	AKYAUBWOTZJUBI-UHFFFAOYSA-N	112.128	0.875	30	50	ACEA	in-vitro
CC(C)=NN(C)C	5159193	IDSMDKUVIBSETN-UHFFFAOYSA-N	100.165	0.944	30	50	ACEA	in-vitro
C[C@H](C#N)CN1CCC[C@H](C(=O)O)C1	36080391	GUBUXOUCINMUHV-BDAKNGLRSA-N	196.250	0.943	30	50	ACEA	
CCOC(=O)C(=CN(C)C)C(C)=O	1857777484	LQSOVGAUOHMPLK-UHFFFAOYSA-N	185.223	0.584	30	50	ACEA	
C=C[C@H]1COC(=O)O1	403302	BJWMSGRKJIOCNR-BYPYZUCNSA-N	114.100	0.708	30	50	ACEA	in-vitro
C#CCCC(=O)O	2034206	MLBYLEUJXUBIJJ-UHFFFAOYSA-N	98.101	0.484	30	50	ACEA	in-vitro
C=CCn1cc[n+](C)c1	12359323	WWVMHGUBIOZASN-UHFFFAOYSA-N	123.179	0.499	30	50	ACEA	in-vitro
N#CC1(N)CCC2(CC1)OCCO2	22214912	DCOVNWPDKUEWDM-UHFFFAOYSA-N	182.223	0.525	30	50	ACEA	in-vitro
Cn1ccc(C#N)cc1=O	38324752	KTFKAUVXDUNFOB-UHFFFAOYSA-N	134.138	0.257	30	50	ACEA	in-vitro
C#CC12CC(CN1)C2	667448213	QSCXMKYBNRKEQR-UHFFFAOYSA-N	107.156	0.372	30	50	ACEA	
N#CCCn1cc([N+](=O)[O-])cn1	2388604	AVGYTRKUYWYTNV-UHFFFAOYSA-N	166.140	0.705	30	50	ACEA	in-vitro
C#CC(C)(C)N	5186904	VUGCBIWQHSRQBZ-UHFFFAOYSA-N	83.134	0.357	30	50	ACEA	in-vitro
O=C1C=CCOC1	6760908	YYRYKNXDWXDXSN-UHFFFAOYSA-N	98.101	0.142	30	50	ACEA	
CC1(C)C[C@](C)(O)N[C@H](S)N1	39945169	HMSWFBXXGOMYTB-VDTYLAMSSA-N	176.285	0.270	30	50	ACEA	
CCOC(=O)c1cc(/C=N/O)[nH]n1	2325791683	NWVFTMLCQQWBHY-XBXARRHUSA-N	183.167	0.395	30	50	ACEA	
C=CC(=O)[C@@H](C)C(=O)OC	5674017	BPIVHRHASJAQFZ-RXMQYKEDSA-N	142.154	0.551	30	50	ACEA	
O=Cc1ccc(C#CCO)s1	19087827	AWPCDKMFYZIYDB-UHFFFAOYSA-N	166.201	0.904	30	50	ACEA	in-vitro
N#Cc1cccc(C#N)n1	39552	XNPMXMIWHVZGMJ-UHFFFAOYSA-N	129.122	0.825	30	50	ACEA	in-vitro
CCCCNC(=O)CC#N	1627361	MGZNARROBKPUST-UHFFFAOYSA-N	140.186	0.816	30	50	ACEA	in-vitro
O=C[C@@H]1CCCCO1	20418046	XEZQLSOFXLPSJR-LURJTMIESA-N	114.144	0.754	30	50	ACEA	in-vitro
COC(=O)/C(C(C)=O)=C1\CCCN1	100064510	AILRMJAYEDOFSS-BQYQJAHWSA-N	183.207	0.386	30	50	ACEA	
COB(OC)c1ccccc1	195754891	MJMJJGCCNUPJBI-UHFFFAOYSA-N	149.986	0.675	30	50	ACEA	
N#C[C@@]1(C(=O)O)CC12CCOCC2	958678760	GRTQNUBXPMAZRB-SECBINFHSA-N	181.191	0.781	30	50	ACEA	
COC(=O)c1cccc(C#N)n1	21985015	RWTWEJPTYZWMEY-UHFFFAOYSA-N	162.148	0.740	30	50	ACEA	in-vitro
O=CCN1C(=O)COc2ccccc21	50129296	UOOVJUTYTFJOCH-UHFFFAOYSA-N	191.186	0.611	30	50	ACEA	in-vitro
C[N@+]12CCCC[C@@H]1CNC(=O)C2	247646516	KKRNKTUUHNVAIL-LDYMZIIASA-O	169.248	0.115	30	50	ACEA	
C=CC[C@]1(C(=O)OC)CCNC1=O	521400433	MKNSPFFYEHVWAQ-VIFPVBQESA-N	183.207	0.242	30	50	ACEA	
C#CC[C@H](CO)NC[C@@H]1CCSC1	585118370	LYBDXJNXNYLQTA-VHSXEESVSA-N	199.319	0.713	30	50	ACEA	
CCOC(=O)[C@H](CC)[N+](=O)[O-]	2545396	IENPWWUIYXMCJY-YFKPBYRVSA-N	161.157	0.605	30	50	ACEA	in-vitro
CCn1cnc(C#N)c1C#N	15782788	RAFSTXGDSLCINC-UHFFFAOYSA-N	146.153	0.646	30	50	ACEA	in-vitro
NC(N)=NC(=O)OCc1ccccc1	38325177	FZOCFRPFPKJHHP-UHFFFAOYSA-N	193.206	0.597	30	50	ACEA	
N#CCc1ncc(F)cn1	157254914	VYPOSBDIBQYDLM-UHFFFAOYSA-N	137.117	0.682	30	50	ACEA	in-vitro
C#CCN1C(=O)c2ccccc2C1=O	126971	PAZCLCHJOWLTGA-UHFFFAOYSA-N	185.182	0.916	30	50	ACEA	in-vitro
CN(C)CCCC=O	67175989	MWVVYUVMPBNOKP-UHFFFAOYSA-N	115.176	0.527	30	50	ACEA	
N#Cc1ncc(CCCO)cc1N	77011217	GBJVBFRDBSDKGY-UHFFFAOYSA-N	177.207	0.460	30	50	ACEA	in-vitro
COc1cc(OC)cc(/C(N)=N/O)c1	13658994	OPLPZCZTKUUMGF-UHFFFAOYSA-N	196.206	0.798	30	50	ACEA	in-vitro
C#Cc1cn2ccnc2cn1	72265827	ALNLKKWQOAJCJY-UHFFFAOYSA-N	143.149	0.711	30	50	ACEA	
COC(CC#N)OC	404079	JYHSJQNYYLGMEI-UHFFFAOYSA-N	115.132	0.519	30	50	ACEA	in-vitro
CN(C)CC(C)(C)C=O	2168724	NYUOVICEZDPRBR-UHFFFAOYSA-N	129.203	0.773	30	50	ACEA	
C=COC(=O)C[N+](C)(C)C	3106396	WMORWNOOGGHFLK-UHFFFAOYSA-N	144.194	0.379	30	50	ACEA	
C=C1CCOC1=O	1740871	GSLDEZOOOSBFGP-UHFFFAOYSA-N	98.101	0.490	30	50	ACEA	biogenic,in-vitro
CCOC(=O)[C@@H](CC)[N+](=O)[O-]	4538273	IENPWWUIYXMCJY-RXMQYKEDSA-N	161.157	0.605	30	50	ACEA	in-vitro
N#Cc1[nH]ncc1Cl	40176354	DRLRMARVPKWWMT-UHFFFAOYSA-N	127.534	0.935	30	50	ACEA	in-vitro
C=C(C)C(=O)ON1C(=O)CCC1=O	100737699	ACGJEMXWUYWELU-UHFFFAOYSA-N	183.163	0.170	30	50	ACEA	in-vitro
O=C(O)CS	4658574	CWERGRDVMFNCDR-UHFFFAOYSA-N	92.119	0.001	30	50	ACEA	in-vitro
N#Cc1ccc[n+]([O-])c1	1692682	WOOVSQCALYYUDO-UHFFFAOYSA-N	120.111	0.192	30	50	ACEA	in-vitro
N#Cc1n[nH]c(Br)n1	95635418	PUWSMKDRNSIONG-UHFFFAOYSA-N	172.973	0.439	30	50	ACEA	in-vitro
N#Cc1cc(O)ccn1	8764189	ICOWSSBPPBHNCA-UHFFFAOYSA-N	120.111	0.659	30	50	ACEA	
CC(=O)C(=CN)C(C)=O	100104734	CGHZFGVFWZGUPK-UHFFFAOYSA-N	127.143	0.007	30	50	ACEA	
CC#CC(=O)NCc1coc(Cl)n1	1875379678	UIYDFLADVGTYAF-UHFFFAOYSA-N	198.609	0.968	30	50	ACEA	
N#Cc1cccnc1C#N	5838523	GHFGOVUYCKZOJH-UHFFFAOYSA-N	129.122	0.825	30	50	ACEA	in-vitro
CCOC(=O)[C@@H](C#N)C1CCNCC1	261040169	COSLYGNZDLVKCV-VIFPVBQESA-N	196.250	0.689	30	50	ACEA	
N#CCCCS(=O)(=O)O	3199929	OFWXITZZPOYIJJ-UHFFFAOYSA-N	149.171	0.178	30	50	ACEA	
C=C[C@@H](COC(C)=O)OC(C)=O	2512410	MWWXARALRVYLAE-QMMMGPOBSA-N	172.180	0.667	30	50	ACEA	in-vitro
COCCOCCC#N	5997859	ZAGOKQGYDCMNPT-UHFFFAOYSA-N	129.159	0.563	30	50	ACEA	
CC1(C)OB(c2cn[nH]c2)OC1(C)C	169743350	TVOJIBGZFYMWDT-UHFFFAOYSA-N	194.043	0.709	30	50	ACEA	in-vitro
N#CC1CC1	1690063	AUQDITHEDVOTCU-UHFFFAOYSA-N	67.091	0.920	30	50	ACEA	in-vitro
C=CC[C@H](C)O	1692450	ZHZCYWWNFQUZOR-YFKPBYRVSA-N	86.134	0.943	30	50	ACEA	
Nc1ncccc1/C=N/O	19735473	CIQYTIYQMMCJFK-RUDMXATFSA-N	137.142	0.472	30	50	ACEA	in-vitro
N/N=C/c1ccc(O)cc1	3071800	LKKFMHRRWAFISA-WEVVVXLNSA-N	136.154	0.685	30	50	ACEA	
O=C1C=CC(=O)C(Cl)=C1	1606709	WOGWYSWDBYCVDY-UHFFFAOYSA-N	142.541	0.817	30	50	ACEA	in-vitro
Cc1cccc(C)[n+]1CC(=O)O	3130537	QUCNYQGIHDNWGU-UHFFFAOYSA-O	166.200	0.676	30	50	ACEA	
N#CCCCN	5112875	XGYKKVTZDQDYJQ-UHFFFAOYSA-N	84.122	0.249	30	50	ACEA	in-vitro
C#CC1CCNCC1	33798493	FWOORBMXLUBSEV-UHFFFAOYSA-N	109.172	0.619	30	50	ACEA	in-vitro
Cc1cc(COS(C)(=O)=O)no1	91305431	JDIWPWGJSKETBA-UHFFFAOYSA-N	191.208	0.459	30	50	ACEA	in-vitro
CC(=O)C(C#N)C#N	2582086	FGRLXMNNTHBYKL-UHFFFAOYSA-N	108.100	0.239	30	50	ACEA	in-vitro
CC(=O)OCCCS	4763523	FVSBSLZVZIYRRO-UHFFFAOYSA-N	134.200	0.869	30	50	ACEA	
N#CC1(CO)CCC1	66324428	NCEHIMDMICMIQF-UHFFFAOYSA-N	111.144	0.673	30	50	ACEA	in-vitro
C#Cc1cnc(N)c(C#C)n1	95670842	BVDSFBQAWMBNKJ-UHFFFAOYSA-N	143.149	0.021	30	50	ACEA	
C#CCC1(NC(=O)C=C)CCOCC1	1262556596	VPPFWEUBYXAUKZ-UHFFFAOYSA-N	193.246	0.861	30	50	ACEA	
Cc1nc(C#N)c(N(C)CCO)o1	2050024879	FYPKCPOGZLKLPQ-UHFFFAOYSA-N	181.195	0.283	30	50	ACEA	
C=C(CC(=O)OCC)C(=O)O	2522751	RTTAGBVNSDJDTE-UHFFFAOYSA-N	158.153	0.580	30	50	ACEA	in-vitro
C#C[C@H]1CCC[C@@H]1O	5282282	JRZIIUSKYKGRDH-BQBZGAKWSA-N	110.156	0.781	30	50	ACEA	in-vitro
N#CCC1OCCO1	44075531	PSGGISCDILSVMS-UHFFFAOYSA-N	113.116	0.273	30	50	ACEA	in-vitro
N#CC(C#N)CC(C#N)C#N	389837	QHNAZGXMVZNHLI-UHFFFAOYSA-N	144.137	0.703	30	50	ACEA	in-vitro
CC(C)(C)OC(=O)NC[C@@H]1CO1	25720347	ZBBGKXNNTNBRBH-ZCFIWIBFSA-N	173.212	0.910	30	50	ACEA	in-vitro
C#CC(=O)OCC=C	1766088	UYEIEPSGKUVQPP-UHFFFAOYSA-N	110.112	0.349	30	50	ACEA	
COC(=O)c1c(N)c(C#N)cn1C	20280837	GIRTVQIOOCBWQP-UHFFFAOYSA-N	179.179	0.266	30	50	ACEA	in-vitro
N#CCn1nnnc1CCCF	1875298692	KIWLEEMMBVHOGU-UHFFFAOYSA-N	169.163	0.099	30	50	ACEA	
CSc1ncc(C#N)c(N)n1	161428	VYDHBDPZNLVELI-UHFFFAOYSA-N	166.209	0.652	30	50	ACEA	in-vitro
CN1C(=O)[C@@H](C=O)c2ccccc21	101371242	ZNQDMPVISKJCNB-QMMMGPOBSA-N	175.187	0.946	30	50	ACEA	
N#Cc1c(Br)n[nH]c1N	143981235	UAOSALPICBLYCJ-UHFFFAOYSA-N	187.000	0.626	30	50	ACEA	
C[S+](C)[BH2-]Cl	170154675	CUKLQTNDSCOWTI-UHFFFAOYSA-N	110.418	0.102	30	50	ACEA	in-vitro
Cc1c(N)cnn1[C@@H](C)C#N	224418835	NFUZPEZKEWPKNU-YFKPBYRVSA-N	150.185	0.858	30	50	ACEA	
CCOC(=O)C#CC1COC1	685954318	VFZBUCQRDACGRS-UHFFFAOYSA-N	154.165	0.199	30	50	ACEA	
N#Cc1sc(=O)sc1C#N	5112505	BPDMXHRQYNWQSI-UHFFFAOYSA-N	168.202	0.913	30	50	ACEA	in-vitro
C#Cc1cnc(N)nc1Cl	95644227	LXSANWYOFLTJJB-UHFFFAOYSA-N	153.572	0.694	30	50	ACEA	in-vitro
C=C(C)C(=O)/C(=C/C(=O)O)OC	1854717	VOUGEZYPVGAPBB-XQRVVYSFSA-N	170.164	0.747	30	50	ACEA	in-vitro
C#CCO[C@@H](C(=O)O)C(C)C	26515496	XDGNGSQDMFJORQ-SSDOTTSWSA-N	156.181	0.745	30	50	ACEA	
Cc1cc(C#N)on1	42384342	CWGHXEQLWFSUBS-UHFFFAOYSA-N	108.100	0.855	30	50	ACEA	in-vitro
C#CC1(N)CC1	88189598	WRNHEJNZGOVFTG-UHFFFAOYSA-N	81.118	0.111	30	50	ACEA	in-vitro
CC#CC(=O)NCc1cc(OC)no1	1875367159	TVRYMSOYDBDRIS-UHFFFAOYSA-N	194.190	0.323	30	50	ACEA	
C=C(C)COC(N)=O	393731	MNPKKYZUEZVQNJ-UHFFFAOYSA-N	115.132	0.658	30	50	ACEA	in-vitro
C=C[C@H](N)CCC(=O)O	403618	PJDFLNIOAUIZSL-YFKPBYRVSA-N	129.159	0.365	30	50	ACEA	fda
COC(=O)c1cc(C#N)cnc1OC	238342449	JBYRVTZGMZMMMA-UHFFFAOYSA-N	192.174	0.748	30	50	ACEA	
COC1=CC(=O)[C@H]2[C@H]3CC[C@@H](O3)[C@H]12	257356943	LFEQXUBUCXKDPH-GTDKDYCYSA-N	180.203	0.893	30	50	ACEA	
Cc1nocc1C(=O)NCC#N	259705586	SDXIDBLPTUKHBX-UHFFFAOYSA-N	165.152	0.236	30	50	ACEA	
N#Cc1cnoc1N	1295886	HAZRYIRJNFYOLH-UHFFFAOYSA-N	109.088	0.128	30	50	ACEA	
COC[C@@H]1CO1	1556604	LKMJVFRMDSNFRT-SCSAIBSYSA-N	88.106	0.032	30	50	ACEA	in-vitro
O=[N+]([O-])c1ccc(/C=N/O)o1	13828133	PTBKFATYSVLSSD-ZZXKWVIFSA-N	156.097	0.996	30	50	ACEA	in-man
COc1cc(C#CCO)cnc1OC	35270552	HGJYEILCQKBSLF-UHFFFAOYSA-N	193.202	0.443	30	50	ACEA	in-vitro
Cc1onc(CC(=O)O)c1C#N	45814218	OFAJKJYAXWKZSZ-UHFFFAOYSA-N	166.136	0.482	30	50	ACEA	
O=C1Cc2ccccc2N1O	1869901	PYTNPSPLGMPZKM-UHFFFAOYSA-N	149.149	0.965	30	50	ACEA	
C[n+]1ccccc1CCC#N	2810099	JARGLHPVVMEKMY-UHFFFAOYSA-N	147.201	0.967	30	50	ACEA	
CCOC(=O)/C(=C/N(C)C)C(C)=O	2243868	LQSOVGAUOHMPLK-SOFGYWHQSA-N	185.223	0.584	30	50	ACEA	in-vitro
SCCc1cnccn1	4802601	QKVWBAMZPUHCMO-UHFFFAOYSA-N	140.211	0.949	30	50	ACEA	endogenous,in-man
Cc1nccnc1C(=O)NCC#N	597030911	NYPHZLYZNYGSTF-UHFFFAOYSA-N	176.179	0.038	30	50	ACEA	
N#Cc1cccc(C(N)=O)c1	2566183	PAQVSWFCADWSLB-UHFFFAOYSA-N	146.149	0.657	30	50	ACEA	
CNc1ncccc1C#N	19437920	AGZQPTBBDDQFKJ-UHFFFAOYSA-N	133.154	0.995	30	50	ACEA	in-vitro
C=CCN1C[C@@H](C(=O)O)CCC1=O	12343744	AOFDOEKCFHBUKP-ZETCQYMHSA-N	183.207	0.496	30	50	ACEA	in-vitro
Cc1ncc(C#N)cc1N	38540835	MWTRDJRVPIKZGV-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	
N#CC1(F)CCNCC1	66348098	DEEYWONXIDDLIT-UHFFFAOYSA-N	128.150	0.602	30	50	ACEA	in-vitro
C=CC(=O)[C@H](C)C(=O)OC	5671376	BPIVHRHASJAQFZ-YFKPBYRVSA-N	142.154	0.551	30	50	ACEA	
COc1cncc(C#N)c1	35270281	DMLPQTWDFZCDTJ-UHFFFAOYSA-N	134.138	0.962	30	50	ACEA	in-vitro
C#C[C@@]1(O)CCN2CCC[C@H]21	228025215	BHGOBOFCYHFGJA-DTWKUNHWSA-N	151.209	0.219	30	50	ACEA	
C#CCCCC(=O)O	2539604	VPFMEXRVUOPYRG-UHFFFAOYSA-N	112.128	0.875	30	50	ACEA	in-vitro
N#Cc1cnn(-c2ccccn2)c1N	11851253	GFILBPUBXBGRHW-UHFFFAOYSA-N	185.190	0.721	30	50	ACEA	in-vitro
N#Cc1nccnc1-n1ccnc1	16124158	ONFDCJDKRKXFIJ-UHFFFAOYSA-N	171.163	0.534	30	50	ACEA	in-vitro
CS(=O)(=O)c1ccc(C#N)o1	205015231	ZLKKTBRVIGSPJY-UHFFFAOYSA-N	171.177	0.555	30	50	ACEA	
CC(C)N1CCN(C(C)(C)C=O)CC1	253496118	HDTWNTNSCQKWFW-UHFFFAOYSA-N	198.310	0.990	30	50	ACEA	in-vitro
NC(=NO)c1cc(Cl)ccn1	958528030	MVFYFTOSGXSXQZ-UHFFFAOYSA-N	171.587	0.830	30	50	ACEA	
CCOC(=O)c1nc(CC#N)nn1C	1535644801	QCHUQGXGXPVEMJ-UHFFFAOYSA-N	194.194	0.058	30	50	ACEA	
N#CCCC(=O)O	1632614	BXYQHDXDCJQOFD-UHFFFAOYSA-N	99.089	0.375	30	50	ACEA	
N#CCCCC(=O)O	2007528	YXBVMSQDRLXPQV-UHFFFAOYSA-N	113.116	0.765	30	50	ACEA	in-vitro
C[C@H](O)CN(C)[C@H](C)CC#N	235549477	DYWMGDXLWZTVRY-SFYZADRCSA-N	156.229	0.601	30	50	ACEA	
C#CCCC1(CCO)N=N1	238642391	NMIZSJAOOMXKDJ-UHFFFAOYSA-N	138.170	0.944	30	50	ACEA	in-vitro
C1[C@@H]2O[C@@H]2[C@@H]2C[C@@H]3O[C@@H]3C[C@H]12	252694557	MGAKFFHPSIQGDC-CMLZIERQSA-N	152.193	0.951	30	50	ACEA	biogenic
N#CC1CCS(=N)(=O)CC1	1775956091	PJMBQXIGZRUQGB-UHFFFAOYSA-N	158.226	0.967	30	50	ACEA	
ON=C1C=CC(=NO)C=C1	3875735	LNHURPJLTHSVMU-UHFFFAOYSA-N	138.126	0.773	30	50	ACEA	in-vitro
N#Cc1cc[nH]c1N	39118281	HGUUICKROVJTES-UHFFFAOYSA-N	107.116	0.469	30	50	ACEA	
O=C1C=C(O)[C@H]2[C@H]3CC[C@@H](O3)[C@H]12	257356862	KTJBNTLXOQVJBE-HXFLIBJXSA-N	166.176	0.805	30	50	ACEA	
CC#CC(=O)N1CCN[C@@H](C(C)C)C1	1875366085	JYXMWEQKCUZOHV-SNVBAGLBSA-N	194.278	0.466	30	50	ACEA	
C=C[C@@H]1CCNC1	34370809	UIRSDPGHIARUJZ-ZCFIWIBFSA-N	97.161	0.782	30	50	ACEA	in-vitro
N#Cc1cccc(CS(N)(=O)=O)c1	37420821	VPFZVOLCQFOMLJ-UHFFFAOYSA-N	196.231	0.347	30	50	ACEA	in-vitro
C1[C@@H]2O[C@@H]2[C@@H]2[C@@H]1[C@H]1C[C@@H]2[C@H]2O[C@@H]12	257354843	BQQUFAMSJAKLNB-BNGJREEGSA-N	164.204	0.807	30	50	ACEA	
COCC#N	1634208	QKPVEISEHYYHRH-UHFFFAOYSA-N	71.079	0.156	30	50	ACEA	
C#CCC(C)(C)O	1667502	BXOJBMSEIGMKSS-UHFFFAOYSA-N	98.145	0.781	30	50	ACEA	in-vitro
N#Cc1cccc(N2CCOCC2)n1	20230804	WKDAOTSKEPJLCC-UHFFFAOYSA-N	189.218	0.790	30	50	ACEA	in-vitro
C=C[C@@H](C)[C@@H](OC(C)=O)[C@@H]1O[C@H]1C=O	71786710	INMIVRFREGFEEG-XCWAXFADSA-N	198.218	0.707	30	50	ACEA	
C/C(N)=C/C(=O)C(F)(F)F	91365975	WNMWQCIQTDNYEO-IHWYPQMZSA-N	153.103	0.980	30	50	ACEA	in-vitro
C#CC[C@H](CO)NC[C@H]1CCSC1	585118368	LYBDXJNXNYLQTA-NXEZZACHSA-N	199.319	0.713	30	50	ACEA	
N#Cc1ccc(O)cc1O	2581327	JFZAJWBGISKERI-UHFFFAOYSA-N	135.122	0.969	30	50	ACEA	in-vitro
O=C(NO)c1cc([N+](=O)[O-])ccc1O	5332523	FYKZWVSSOQBABP-UHFFFAOYSA-N	198.134	0.419	30	50	ACEA	
N#C[C@@H]1CSCN1	31829370	PRSDPVKGJUBIAA-SCSAIBSYSA-N	114.173	0.172	30	50	ACEA	in-vitro
CC1(C)CC[C@H](O)[C@H]2O[C@H]21	101008642	WOBAWRKJLJNWCM-RRKCRQDMSA-N	142.198	0.935	30	50	ACEA	
N#Cc1ccc(NC2=CC(=O)NC2)cc1	524735242	KNAZOMIWBUVKQL-UHFFFAOYSA-N	199.213	0.984	30	50	ACEA	
Cn1ccnc1[C@@H]1OCC[C@H]1C=O	306679010	AYFVSAJMEBCYLN-JGVFFNPUSA-N	180.207	0.697	30	50	ACEA	
O[C@@H](CF)CS	642886465	UJIGCTAAMRRVMN-VKHMYHEASA-N	110.153	0.247	30	50	ACEA	
CCS(=O)(=O)c1cccnc1C#N	1535336245	MVSZLWCFQSFNLB-UHFFFAOYSA-N	196.231	0.747	30	50	ACEA	
COc1cc(N)cc(C#N)n1	220688098	FTQKETSVOODRAU-UHFFFAOYSA-N	149.153	0.544	30	50	ACEA	
N#Cc1cc(O)ccc1O	405075	APGLXTXFTYAQKC-UHFFFAOYSA-N	135.122	0.969	30	50	ACEA	
N#CCCSCCO	2163758	LNJCGNRKWOHFFV-UHFFFAOYSA-N	131.200	0.626	30	50	ACEA	in-vitro
COc1ncccc1C#N	15886520	IHWZCGMZILLKFD-UHFFFAOYSA-N	134.138	0.962	30	50	ACEA	in-vitro
COCCOCCOC[C@@H]1CO1	38865429	DQBPICZFQWJEKL-MRVPVSSYSA-N	176.212	0.065	30	50	ACEA	
N#Cc1ccnc2c1OCCO2	66054232	XBICHAOWCZYJQF-UHFFFAOYSA-N	162.148	0.724	30	50	ACEA	in-vitro
O=C1C=C(c2ccccc2O)OC1=O	67631147	NCGMKRDYYGGTJR-UHFFFAOYSA-N	190.154	0.859	30	50	ACEA	
Cc1nccnc1/C=N\O	238730503	AFUYXGMBQUBKLA-WTKPLQERSA-N	137.142	0.593	30	50	ACEA	
C#CCN(C(=O)C#CC)C1CSC1	912365828	ZVIWJOCUMDPXQG-UHFFFAOYSA-N	193.271	0.587	30	50	ACEA	
Cc1n[nH]c(C)c1C#N	7023207	PNTVBTYFIVEVET-UHFFFAOYSA-N	121.143	0.898	30	50	ACEA	
CCOC(=O)c1[nH]c(C)c(C#N)c1N	39083955	UBEYZIPJHWUTOV-UHFFFAOYSA-N	193.206	0.954	30	50	ACEA	in-vitro
CC1(CC=O)COC1	118168386	HBFAGGYJHPEMOX-UHFFFAOYSA-N	114.144	0.612	30	50	ACEA	
CCOC(=O)CCS	409355	CJQWLNNCQIHKHP-UHFFFAOYSA-N	134.200	0.869	30	50	ACEA	endogenous,in-man
C#C[C@@H](O)[C@H]1COC(C)(C)O1	15809815	UVXSWVDZLNDNJC-RNFRBKRXSA-N	156.181	0.132	30	50	ACEA	
N#C[C@H]1CCSC1=O	91675803	OZPWGHDGYYXVNI-SCSAIBSYSA-N	127.168	0.790	30	50	ACEA	
CCC[C@H](C(=O)OCC)[N+](=O)[O-]	2141618	UOWTWXAHMCQODZ-ZCFIWIBFSA-N	175.184	0.995	30	50	ACEA	
Nc1ccccc1C(=O)NO	4809153	VMKPDXOZTSISIW-UHFFFAOYSA-N	152.153	0.388	30	50	ACEA	in-vitro
CC[C@@](C)(N)C#N	13354829	JCLSEQJEXYHVTC-RXMQYKEDSA-N	98.149	0.637	30	50	ACEA	
C=C(C)CON	39238182	MMHDYJNACBDJRZ-UHFFFAOYSA-N	87.122	0.453	30	50	ACEA	in-vitro
OCC#Cc1cnc2c(c1)CCCO2	66054469	IMCVHLICPRBXNK-UHFFFAOYSA-N	189.214	0.750	30	50	ACEA	in-vitro
CCO/C(C)=N\C#N	100015545	PLVWUINOWYHRAA-ALCCZGGFSA-N	112.132	0.922	30	50	ACEA	
O=C[C@H]1C(=O)Nc2ccccc21	100034078	NEWVVIDKMOJCCS-SSDOTTSWSA-N	161.160	0.921	30	50	ACEA	biogenic
C=C/C(O)=N/CCCc1cnn(C)n1	328597853	JCFRTMDTUCTFEB-UHFFFAOYSA-N	194.238	0.890	30	50	ACEA	
N#Cc1c(N)sc(N)c1C#N	409426	TXCXJWUMYTXWMR-UHFFFAOYSA-N	164.193	0.656	30	50	ACEA	in-vitro
C=CCSCC(=O)O	1743757	BLSMRHBHPHGMSV-UHFFFAOYSA-N	132.184	0.990	30	50	ACEA	in-vitro
C=C(C)C/N=C(/S)N1CCNCC1	2478766	AVKUKVZDJXXTCE-UHFFFAOYSA-N	199.323	0.754	30	50	ACEA	
N/C(C[S@](=O)c1ccccc1)=N/O	6864540	TVKYGAOWCSLWRX-CYBMUJFWSA-N	198.247	0.541	30	50	ACEA	in-vitro
Cc1nc(N)c(C#N)cc1C#N	20286911	WDPUOYPYEKYTMM-UHFFFAOYSA-N	158.164	0.716	30	50	ACEA	
N#CC1(CO)CCOCC1	49804461	AZJLUZLWQDMMOG-UHFFFAOYSA-N	141.170	0.299	30	50	ACEA	in-vitro
COC1=CC(=O)C[C@H](C(=O)O)C1	82200507	BKHQMEKQAGIFLU-YFKPBYRVSA-N	170.164	0.580	30	50	ACEA	
CCn1cc(N)c(C#N)n1	2538937	RMHZHXMOBLALBC-UHFFFAOYSA-N	136.158	0.357	30	50	ACEA	
N[C@H]1Cc2ccccc2N(O)C1=O	6117343	HYTRYTZFJVVZAF-ZETCQYMHSA-N	178.191	0.292	30	50	ACEA	in-vitro
CNC(=O)c1cc(C#N)cc(C)c1N	82046439	UOCPQZOXOQZEGV-UHFFFAOYSA-N	189.218	0.809	30	50	ACEA	
O=C(O)CCS	3860582	DKIDEFUBRARXTE-UHFFFAOYSA-N	106.146	0.391	30	50	ACEA	endogenous,in-man
CCN(CC)CCCNC(=O)CC#N	11948779	GMAXPLZAXLQROQ-UHFFFAOYSA-N	197.282	0.748	30	50	ACEA	
C=C[C@@H]1CO1	2040168	GXBYFVGCMPJVJX-SCSAIBSYSA-N	70.091	0.571	30	50	ACEA	in-vitro
O=CCCn1cccn1	19089272	BERWHPCSSUZEII-UHFFFAOYSA-N	124.143	0.472	30	50	ACEA	in-vitro
Nc1ncc(F)cc1C#CCO	66054221	JAMCIQXSFLRARW-UHFFFAOYSA-N	166.155	0.147	30	50	ACEA	
N#C[C@@H]1C[C@H]2C=C[C@H]1O2	137630334	AHQSHUPQQYFVER-RRKCRQDMSA-N	121.139	0.853	30	50	ACEA	
Cc1ncc(N)n1CC#N	1775954831	NUXGRHXGJJSVJN-UHFFFAOYSA-N	136.158	0.297	30	50	ACEA	
N#CCc1ncccn1	31829581	LNWCUVURNLRARG-UHFFFAOYSA-N	119.127	0.543	30	50	ACEA	in-vitro
N#Cc1cc2n(n1)CCCNC2	33414687	YQICKJMTEQUZDM-UHFFFAOYSA-N	162.196	0.248	30	50	ACEA	
N#Cc1cccc2[nH]c(=O)oc12	201922886	JGFRGKNPYPVQSQ-UHFFFAOYSA-N	160.132	0.993	30	50	ACEA	
COc1nc(C#N)c(N(C)C)o1	3164756	QYBNWQOGEYPZNX-UHFFFAOYSA-N	167.168	0.621	30	50	ACEA	
COC(=O)CCS	3860879	LDTLDBDUBGAEDT-UHFFFAOYSA-N	120.173	0.479	30	50	ACEA	
OCCC#CCCC1OCCO1	43214691	XQSWLGCKSJYCCO-UHFFFAOYSA-N	170.208	0.525	30	50	ACEA	
CCCC(=O)OC[C@@H]1CO1	2036146	YLNSNVGRSIOCEU-LURJTMIESA-N	144.170	0.729	30	50	ACEA	in-vitro
C#Cc1cncn1C	6553981	JFOSWQQRTHDTGG-UHFFFAOYSA-N	106.128	0.401	30	50	ACEA	
C#C[C@@]1(F)CCNC1	156409819	PTFZVIWKNHQKFI-ZCFIWIBFSA-N	113.135	0.321	30	50	ACEA	in-vitro
N#CCC1CNC1	165789187	DAKLTKIALMRNMH-UHFFFAOYSA-N	96.133	0.119	30	50	ACEA	in-vitro
Cc1n[nH]cc1C#N	1235122	SBHYNBAKHDSUKT-UHFFFAOYSA-N	107.116	0.590	30	50	ACEA	in-vitro
C=CCSC[C@@H](N)C(=O)O	1621720	ZFAHNWWNDFHPOH-RXMQYKEDSA-N	161.226	0.318	30	50	ACEA	endogenous,in-man
CC(C)(C=O)N1CCOCC1	20246806	WWILHZQYNPQALT-UHFFFAOYSA-N	157.213	0.296	30	50	ACEA	in-vitro
C=CCC#CCO	34115098	KSOMTIQGBYHOJM-UHFFFAOYSA-N	96.129	0.558	30	50	ACEA	
COc1ccc(C#N)nc1C#N	170618823	DSHWLIUUIMDUNG-UHFFFAOYSA-N	159.148	0.834	30	50	ACEA	in-vitro
CN(C)N=Cc1cnn(C)c1	252498263	ZFFBXHNLRPNABA-UHFFFAOYSA-N	152.201	0.316	30	50	ACEA	
O=C1C=CCC1	95918567	BZKFMUIJRXWWQK-UHFFFAOYSA-N	82.102	0.906	30	50	ACEA	
C#CC[C@H](NC(C)=O)C(=O)OCC	2560826	XZFOCHGENVPUER-QMMMGPOBSA-N	183.207	0.078	30	50	ACEA	in-vitro
CCOC(=O)[C@H](C#N)CC#N	22010126	NPZOLWMDTPEVEI-LURJTMIESA-N	152.153	0.603	30	50	ACEA	in-vitro
O=C[C@@H]1CC[C@H]2OC(=O)C[C@H]12	39330392	DOBNBRNXWCUUQW-RRKCRQDMSA-N	154.165	0.527	30	50	ACEA	
C[C@H](CC#N)N1CCOCC1	48208926	CRQAVGZAKHAIIV-MRVPVSSYSA-N	154.213	0.621	30	50	ACEA	
C#Cc1cnc(C)cn1	72265831	TWCMJRITGMORDX-UHFFFAOYSA-N	118.139	0.766	30	50	ACEA	
N#CCn1cccn1	2538878	KQULXIRGBBDZKY-UHFFFAOYSA-N	107.116	0.407	30	50	ACEA	in-vitro
NC1=C([N+](=O)[O-])C(=O)c2ccccc21	16102284	SYFZFOTVARSUJM-UHFFFAOYSA-N	190.158	0.787	30	50	ACEA	
COc1ccc(/C=N/O)nc1OC	35270405	FGIMNFLPYRRIJH-WEVVVXLNSA-N	182.179	0.907	30	50	ACEA	
N#Cc1ncc(N)cc1F	39050183	BDXBWOYRUFHMKG-UHFFFAOYSA-N	137.117	0.675	30	50	ACEA	in-vitro
C#CC1(O)CCN(C)CC1	1304679	DACKYLWJNMGQNC-UHFFFAOYSA-N	139.198	0.076	30	50	ACEA	
N#C[C@@H]1CC[C@@H](O)C1	82164359	CBYFMEDJHNTXQX-PHDIDXHHSA-N	111.144	0.671	30	50	ACEA	in-vitro
N#Cc1ccnc2ccnn12	225513465	LELLEGSADJKDQK-UHFFFAOYSA-N	144.137	0.601	30	50	ACEA	in-vitro
CCN(CC)C[C@H]1CO1	4206515	SBIDUCNDVPSWQT-ZETCQYMHSA-N	129.203	0.727	30	50	ACEA	
C=C[C@H]1CNC(=S)O1	5226613	UZQVYLOFLQICCT-BYPYZUCNSA-N	129.184	0.446	30	50	ACEA	biogenic,in-vitro
N#CCN1CCCCC1	19506268	CLVBVRODHJFTGF-UHFFFAOYSA-N	124.187	0.996	30	50	ACEA	in-vitro
Cc1cc(N)ncc1C#N	21981877	WOQVCAIIMZEFGA-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	in-vitro
O/N=C1\CO[C@@H]2C[C@@H](O)CC[C@@H]12	102311720	FYGKUSWMKUVGGH-NJHFAIIXSA-N	171.196	0.376	30	50	ACEA	
C=CC(=O)N[C@H](C#N)c1cccnc1	1875305998	OWLCARHCZDEHJR-SECBINFHSA-N	187.202	0.948	30	50	ACEA	
CS(=O)(=O)c1ccc(C#N)cc1	153765	FARXIDYHJAANGP-UHFFFAOYSA-N	181.216	0.962	30	50	ACEA	in-vitro
N#CC1[C@H]2CC[C@H]1CNC2	242437264	BVPPILBMDPTIOZ-BQBZGAKWSA-N	136.198	0.756	30	50	ACEA	in-vitro
C=CCCCC/N=C1/NC[C@@H](CO)N1	1776004088	NMLHATZLFBCRCF-VIFPVBQESA-N	197.282	0.252	30	50	ACEA	
C=C(C(=O)OC)[C@@H](C)OC(C)=O	4975498	RECQPQVWZPJQJO-ZCFIWIBFSA-N	172.180	0.667	30	50	ACEA	
N#C[C@H]1CCCNC1	5848477	ZGNXATVKGIJQGC-ZCFIWIBFSA-N	110.160	0.510	30	50	ACEA	in-vitro
O=C1CNC(=O)/C1=C\N1CCCCC1	12341235	ORDYICZPIDQGMK-FPLPWBNLSA-N	194.234	0.055	30	50	ACEA	
CC(C)/C(N)=N/O	15937661	JHRDEHLFNLLCQS-UHFFFAOYSA-N	102.137	0.389	30	50	ACEA	in-vitro
N#C[C@@H]1CCCN1	22005601	ALSCEGDXFJIYES-YFKPBYRVSA-N	96.133	0.262	30	50	ACEA	in-vitro
N#C/N=C(\N)c1cccnc1	22995892	AKRJDDPVSSPCSI-UHFFFAOYSA-N	146.153	0.268	30	50	ACEA	in-vitro
C#CCCC(=O)ON1C(=O)CCC1=O	101715734	VLQOCPXVAZTWQR-UHFFFAOYSA-N	195.174	0.007	30	50	ACEA	in-vitro
C=C[C@@H]1CC[C@@H](N)[C@@H](O)C1	170624045	UNVMHXUHSBMTLX-PRJMDXOYSA-N	141.214	0.661	30	50	ACEA	
N/N=C/c1cccnc1	436681	GYQXSCHKZRKFQU-WEVVVXLNSA-N	121.143	0.374	30	50	ACEA	
CC#CC(=O)N[C@H]1C[C@H]1OCC	306487659	UFXKESGMFMQGLK-JGVFFNPUSA-N	167.208	0.303	30	50	ACEA	
O=C(NO)c1ccnc(Cl)c1	306752819	IZCGKBKIHJWTFX-UHFFFAOYSA-N	172.571	0.854	30	50	ACEA	
C=CCN(CC=C)C(=O)[C@H](C)O	5641120	RYDSICAGQMSXNW-QMMMGPOBSA-N	169.224	0.568	30	50	ACEA	
CC[C@H](C)OS(C)(=O)=O	5925120	BQWQGEBNCNNFCI-YFKPBYRVSA-N	152.215	0.761	30	50	ACEA	in-vitro
COc1cncc(C#CCO)c1	8700509	FSRHMNFOVSQJHP-UHFFFAOYSA-N	163.176	0.434	30	50	ACEA	in-vitro
N#Cc1ccc(-n2cncn2)nc1	127452	RONSSOSFWUUHDT-UHFFFAOYSA-N	171.163	0.534	30	50	ACEA	in-vitro
Cn1ccnc1CC#N	331886	FCQJYRPVEODPHA-UHFFFAOYSA-N	121.143	0.486	30	50	ACEA	in-vitro
CSCC#N	1743201	ZRIGDBVSVFSVLL-UHFFFAOYSA-N	87.147	0.873	30	50	ACEA	in-vitro
C=CCN1C(=O)C(=O)[C@H]2C=CC=C[C@@H]21	4825530	IQCGMUPTHFNNDH-IUCAKERBSA-N	189.214	0.695	30	50	ACEA	
CC(=O)C1=CC=N1	1857777595	OKZVTLZEBIRPCZ-UHFFFAOYSA-N	95.101	0.544	30	50	ACEA	
C=C(C(=O)OC)[C@@H](O)c1cccnc1	12346021	SVGCYNLCSWXUTM-SECBINFHSA-N	193.202	0.844	30	50	ACEA	
CC#CCC[C@@H](O)[C@H]1CO1	43199155	KIUUIRXXFFRSIY-HTQZYQBOSA-N	140.182	0.550	30	50	ACEA	
CC(C)c1n[nH]c(CC#N)n1	90225613	NBPXZCJXBQYQCO-UHFFFAOYSA-N	150.185	0.994	30	50	ACEA	in-vitro
C(=Nn1cnnc1)c1ccco1	244840368	ULWDENLECZLBSK-UHFFFAOYSA-N	162.152	0.753	30	50	ACEA	
CCc1nnc(CC#N)n1C	259846957	QNQRAMXOCJFJMM-UHFFFAOYSA-N	150.185	0.444	30	50	ACEA	
ON=Cc1cccnc1	242723030	YBKOPFQCLSPTPV-UHFFFAOYSA-N	122.127	0.890	30	50	ACEA	
Cc1ccc(C#N)c(N)n1	22011470	ABIRGXQDAZTINS-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	in-vitro
CC(C)=NO[C@H](C)C(=O)O	5211620	DVTXLOLRLNACCF-RXMQYKEDSA-N	145.158	0.872	30	50	ACEA	
C=C[C@H](O)CC	1692449	VHVMXWZXFBOANQ-YFKPBYRVSA-N	86.134	0.943	30	50	ACEA	endogenous,in-man
CN1CCCc2cc(C#N)c(=O)[nH]c21	8607848	HWQGRSNNYLHZAF-UHFFFAOYSA-N	189.218	0.629	30	50	ACEA	
CCO/C(C)=N\O	12358675	QWKAVVNRCKPKNM-PLNGDYQASA-N	103.121	0.831	30	50	ACEA	
CC(C)=NOCCN1CCOCC1	45027580	OJYWLMHPVJTXNQ-UHFFFAOYSA-N	186.255	0.731	30	50	ACEA	
C#CC[C@@H](NC(C)=O)C(=O)OCC	2526696	XZFOCHGENVPUER-MRVPVSSYSA-N	183.207	0.078	30	50	ACEA	in-vitro
COC(=O)C#Cc1cccnc1	39271745	JSDWMTRFFZEDCX-UHFFFAOYSA-N	161.160	0.606	30	50	ACEA	in-vitro
CC1=C(O)C(=O)CC1=O	100050265	HPIMTLHZUBCGFN-UHFFFAOYSA-N	126.111	0.360	30	50	ACEA	
C#CCN(C)c1nnccc1C#N	130179926	AMWAJGUAYAMLIQ-UHFFFAOYSA-N	172.191	0.418	30	50	ACEA	in-vitro
Nc1n[nH]c2cc(/C=N/O)ccc12	252499315	RYRWBHPKEJATDA-ONNFQVAWSA-N	176.179	0.953	30	50	ACEA	
C=CCOC(=O)N1CCOCC1=O	1592055958	VRDBKFDYNQXZEV-UHFFFAOYSA-N	185.179	0.168	30	50	ACEA	
CC#CC(=O)N1CCN[C@H](C(C)C)C1	1875366084	JYXMWEQKCUZOHV-JTQLQIEISA-N	194.278	0.466	30	50	ACEA	
COCC[n+]1cccc(C#N)c1	2156575	ZCAFLTIAPUPVJY-UHFFFAOYSA-N	163.200	0.492	30	50	ACEA	
N/C(=N\[N+](=O)[O-])NNc1ccccc1	4991503	MCLGHWONVQHBKG-UHFFFAOYSA-N	195.182	0.110	30	50	ACEA	
CC(=O)/C=N\O	100011415	OVGLVOLWBBGQHS-RQOWECAXSA-N	87.078	0.035	30	50	ACEA	in-vitro
N#Cc1cncc2c1NCCO2	39961388	DVJWNFFEBFNWIU-UHFFFAOYSA-N	161.164	0.758	30	50	ACEA	in-vitro
CC[C@H](CC#N)[C@H](N)C(=O)O	259512675	CEYQMKLFOMLOEW-RITPCOANSA-N	156.185	0.338	30	50	ACEA	
C#Cc1cnc(N)nc1	35246518	QZCOCXUODHDEBT-UHFFFAOYSA-N	119.127	0.040	30	50	ACEA	in-vitro
CSC=[N+](C)C	39212363	LMCFVTKTWNEAKM-UHFFFAOYSA-N	104.198	0.650	30	50	ACEA	in-vitro
O=C(O)CCOCCOCCS	96503503	LVZZPXCJOJFHTI-UHFFFAOYSA-N	194.252	0.424	30	50	ACEA	in-vitro
NC(/N=C(\O)c1ccccc1)=N\O	39139333	YCNYDVGVRIYMJR-UHFFFAOYSA-N	179.179	0.695	30	50	ACEA	
COC(=O)C1(C#N)C[C@@H]2O[C@H]2C1	958717069	RSZHANPALPAIKP-WDSKDSINSA-N	167.164	0.231	30	50	ACEA	
CC(=O)N[C@@H](C(=O)O)C(C)(C)S	154544	MNNBCKASUFBXCO-YFKPBYRVSA-N	191.252	0.284	30	50	ACEA	in-vitro
C=CCNNCC=C	19170162	CEMKFIOFRQVXSS-UHFFFAOYSA-N	112.176	0.453	30	50	ACEA	
C[C@H](C#N)N(C)C	19935088	GQJKKKULUSFWSC-RXMQYKEDSA-N	98.149	0.460	30	50	ACEA	
C=CC[C@@](C)(N)C(=O)O	21989261	QMBTZYHBJFPEJB-ZCFIWIBFSA-N	129.159	0.365	30	50	ACEA	biogenic
Cn1cccc1/C(N)=N/O	39078563	LSOIQVCHWAYWHE-UHFFFAOYSA-N	139.158	0.120	30	50	ACEA	in-vitro
ON=C1CCN(C2CC2)C1	252391116	ZEFAMWXGEAKIGW-UHFFFAOYSA-N	140.186	0.685	30	50	ACEA	
C(C[C@@H]1CO1)[C@@H]1CO1	1679339	HTJFSXYVAKSPNF-PHDIDXHHSA-N	114.144	0.564	30	50	ACEA	
COC(=O)c1cncc(C#N)c1	21984981	RLUVYUFWNPLVPL-UHFFFAOYSA-N	162.148	0.740	30	50	ACEA	in-vitro
CCOC(=O)N1CC[C@@H]2O[C@H]2C1	100758009	DAYVKOSSGVXODE-BQBZGAKWSA-N	171.196	0.616	30	50	ACEA	
N/C(=N\O)[C@@H](O)c1ccccc1	5665922	GXYVISXLFBQBKH-ZETCQYMHSA-N	166.180	0.466	30	50	ACEA	
C=CCN1C[C@H](C)NC[C@H]1C	25695770	VKUXNUOPPQWDMV-DTWKUNHWSA-N	154.257	0.855	30	50	ACEA	in-vitro
C[C@@H]1O[S@@](=O)O[C@@H]1C	255004176	SAPINXZHMGNTEC-OCDMWJSJSA-N	136.172	0.389	30	50	ACEA	
COC=CC(C)=O	1857777513	VLLHEPHWWIDUSS-UHFFFAOYSA-N	100.117	0.736	30	50	ACEA	
COc1cc(C#N)ccn1	4352774	NZAZWLSRKMDRNS-UHFFFAOYSA-N	134.138	0.962	30	50	ACEA	
C=C[C@@H]1C[C@H]1C(=O)NC	45071045	SDROJXMEJNDSDJ-PHDIDXHHSA-N	125.171	0.555	30	50	ACEA	
N#Cc1nccc2c1OCCO2	238582847	HGYCKKOLUNSWIW-UHFFFAOYSA-N	162.148	0.724	30	50	ACEA	
O=C1C=CC(=O)C1	4521345	MCFZBCCYOPSZLG-UHFFFAOYSA-N	96.085	0.085	30	50	ACEA	
C=CC/N=C1/NC[C@H](CCSC)N1	687715005	MGVGNTVSAMMLTH-QMMMGPOBSA-N	199.323	0.843	30	50	ACEA	
N[C@@H](Cc1ccccc1)/C(O)=N/O	2522570	XWQMGESVWMBPAQ-QMMMGPOBSA-N	180.207	0.902	30	50	ACEA	
COC(=O)[C@@]1(C#N)C[C@@H]2O[C@@H]2C1	958717067	RSZHANPALPAIKP-UQWHLADISA-N	167.164	0.231	30	50	ACEA	
C=C1C[C@H](C)OC1=O	2029958	KYLUHLJIAMFYKW-YFKPBYRVSA-N	112.128	0.878	30	50	ACEA	in-vitro
CC(C)(C)C(=O)OCC#CCO	39038501	RTHZVTPBFHOKMS-UHFFFAOYSA-N	170.208	0.571	30	50	ACEA	
C#C[C@H](N)C[C@@H]1CCOC1	157495122	UHJJXRVEWANAFI-YUMQZZPRSA-N	139.198	0.374	30	50	ACEA	
COCC1(C#N)CCNCC1	225392667	YLGCAMZCTKVCRL-UHFFFAOYSA-N	154.213	0.526	30	50	ACEA	in-vitro
C[C@@]1(C#N)CCC1=O	238472865	URDYAKCLRNWBEP-LURJTMIESA-N	109.128	0.879	30	50	ACEA	
N#CC[n+]1ccccc1	396180	PBIZDZQRODMMPZ-UHFFFAOYSA-N	119.147	0.498	30	50	ACEA	in-vitro
N/C(=N\O)C(F)(F)F	5409984	VGZWTKRISQVBRG-UHFFFAOYSA-N	128.053	0.295	30	50	ACEA	in-vitro
COc1cccc(/C(N)=N/O)c1	6258983	CEHMGZTZNNEADY-UHFFFAOYSA-N	166.180	0.790	30	50	ACEA	in-vitro
N#C[C@@H]1CCNC1	26898457	DATJETPTDKFEEF-YFKPBYRVSA-N	96.133	0.119	30	50	ACEA	in-vitro
N#Cc1ccnc(C#N)n1	39052887	YFSLDGHGVUTAQW-UHFFFAOYSA-N	130.110	0.220	30	50	ACEA	
N/C(Cc1cccnc1)=N\O	6756617	ZEONASHSZKLJGT-UHFFFAOYSA-N	151.169	0.371	30	50	ACEA	in-vitro
N/C(=N/O)c1ccc(Cl)nc1	26422629	OIGJMMGKAZXCEC-UHFFFAOYSA-N	171.587	0.830	30	50	ACEA	in-vitro
CC[C@H](C#N)NC	34939445	WRGZNMYHMLXWRH-RXMQYKEDSA-N	98.149	0.508	30	50	ACEA	in-vitro
COC(=O)[C@@H]1CC1(C#N)C#N	39087620	MVNJZGOJYGXLDW-YFKPBYRVSA-N	150.137	0.213	30	50	ACEA	in-vitro
C#Cc1ccc(C(=O)OC)cn1	98179909	FRIWHMYAJZHCGW-UHFFFAOYSA-N	161.160	0.850	30	50	ACEA	
CN(C)/C=C1/CCCC(=O)C1=O	110288420	GIDFKGIOSKYMLT-SREVYHEPSA-N	167.208	0.754	30	50	ACEA	
C#Cc1nccc(C)c1N	209745625	PFKKYPHXPRUWGF-UHFFFAOYSA-N	132.166	0.954	30	50	ACEA	
C[C@H](C#N)C(=O)O	6442499	JDEFPFLTCXIVDH-GSVOUGTGSA-N	99.089	0.231	30	50	ACEA	
O/N=C/c1ccc(O)c(O)c1O	8376903	BIKJYLCODCGCEF-FPYGCLRLSA-N	169.136	0.612	30	50	ACEA	
Cn1cncc1CC#N	330926	PZMMOAYLVDGGJQ-UHFFFAOYSA-N	121.143	0.486	30	50	ACEA	in-vitro
C[C@H](O)CC#N	6020352	BYJAJQGCMSBKPB-BYPYZUCNSA-N	85.106	0.281	30	50	ACEA	
C=C[C@@H](C)ON	39325655	YABUENBNHRXMAE-SCSAIBSYSA-N	87.122	0.451	30	50	ACEA	
C=CCC1(C(=O)O)CNC1	307668702	QTVQASUIIMBDOY-UHFFFAOYSA-N	141.170	0.237	30	50	ACEA	
CCN(CC)CC#CCO	2567245	ACGZBRWTWOZSFU-UHFFFAOYSA-N	141.214	0.324	30	50	ACEA	in-vitro
N#Cc1ncc(F)cc1N	72265860	FBVUOJDYRBJEKY-UHFFFAOYSA-N	137.117	0.675	30	50	ACEA	in-vitro
CC(=O)C(C(C)=O)=C(C)O	100228794	IZKUHUPRYVVSHM-UHFFFAOYSA-N	142.154	0.996	30	50	ACEA	
COc1cc(C)nc(O)c1C#N	146960412	YVBWYWSUDXCQDS-UHFFFAOYSA-N	164.164	0.976	30	50	ACEA	in-vitro
COCCCNC(=O)CC#N	3161800	QWNFSBIGAWBUTF-UHFFFAOYSA-N	156.185	0.053	30	50	ACEA	in-vitro
C[C@H](O)CS	5138742	FETFXNFGOYOOSP-VKHMYHEASA-N	92.163	0.297	30	50	ACEA	in-vitro
N#Cc1ccc2[nH]ncc2n1	82046530	NIVLQFQUYUXUGN-UHFFFAOYSA-N	144.137	0.830	30	50	ACEA	
CCC(C)(C)/N=C(\N)NC#N	15848248	VZVGEDRCVUKSEL-UHFFFAOYSA-N	154.217	0.560	30	50	ACEA	in-man
CCO/C=C(\C(=O)OCC)[N+](=O)[O-]	34380871	NCRBAZRGVXAEOT-AATRIKPKSA-N	189.167	0.704	30	50	ACEA	
C=CCNC(=S)NCC=C	5193477	DZZWKUMHMSNBSG-UHFFFAOYSA-N	156.254	0.823	30	50	ACEA	
N/C(=N\O)c1cccc(F)c1	6863049	WPJZGPLKRBIDGD-UHFFFAOYSA-N	154.144	0.920	30	50	ACEA	in-vitro
C#C[C@@H]1CCCN1	34306854	SODJJQTYBSNLPQ-ZCFIWIBFSA-N	95.145	0.372	30	50	ACEA	in-vitro
CCOC(=O)C(=O)[C@H](C)C#N	169277708	DOHIIYWAVNJMJZ-RXMQYKEDSA-N	155.153	0.278	30	50	ACEA	
CCOC1(C=O)CC1	214014852	UEECCHIZQCYDGL-UHFFFAOYSA-N	114.144	0.754	30	50	ACEA	
N#Cc1ccnc(CO)c1	21985788	MMVBJOBTOMJNHE-UHFFFAOYSA-N	134.138	0.446	30	50	ACEA	in-vitro
C=C[C@H]1CCNC1	32302125	UIRSDPGHIARUJZ-LURJTMIESA-N	97.161	0.782	30	50	ACEA	in-vitro
N/C(=N/O)c1ccnc(Cl)c1	95483677	FUSMRNWUUNGSEH-UHFFFAOYSA-N	171.587	0.830	30	50	ACEA	
ON=C1[C@H]2[C@H]3[C@@H]4[C@H]5[C@@H]([C@H]24)[C@@H]1[C@@H]35	254771212	UOLPMNJOWHXLTM-PKFFJOSTSA-N	147.177	0.814	30	50	ACEA	
C=CC[C@@]1(N)CCOC1	307374873	ULRMGGPFMZJRNM-SSDOTTSWSA-N	127.187	0.680	30	50	ACEA	
CC[C@@H]1CO1	2013002	RBACIKXCRWGCBB-SCSAIBSYSA-N	72.107	0.795	30	50	ACEA	in-vitro
C[C@H](COC[C@H]1CO1)OC[C@H]1CO1	250976368	HDPLHDGYGLENEI-VGMNWLOBSA-N	188.223	0.206	30	50	ACEA	
N#Cc1ccccc1NN	2243458	HINFZKWHKTZDQX-UHFFFAOYSA-N	133.154	0.844	30	50	ACEA	in-vitro
COCC1(C#N)CC1	62498374	HYNTZMSQCKBZOR-UHFFFAOYSA-N	111.144	0.937	30	50	ACEA	
CCOC(=O)[C@H]1CCC(=O)[C@@H]1C#N	98213366	YLVQXWNYGDZDQP-NKWVEPMBSA-N	181.191	0.668	30	50	ACEA	in-vitro
O=CC1[C@H]2COC[C@H]12	100643470	HCNKYBNHDIUTPL-PHDIDXHHSA-N	112.128	0.078	30	50	ACEA	in-vitro
O=Cc1ccc(B2OCCCO2)cc1	169743812	AMQBUMNOSGJNQL-UHFFFAOYSA-N	190.007	0.631	30	50	ACEA	in-vitro
N#C[C@H]1C[C@@H]1F	199318515	KWUDEALSRGHQIP-DMTCNVIQSA-N	85.081	0.868	30	50	ACEA	
C[C@H](C#N)CNC(=O)c1cnc[nH]1	306343277	HYFMEGWVNPOALD-ZCFIWIBFSA-N	178.195	0.299	30	50	ACEA	
COC(=O)c1cc(C#N)ccc1N	51943597	XVICOGIQWUAIAV-UHFFFAOYSA-N	176.175	0.927	30	50	ACEA	in-vitro