smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN(C[C@H]1CO1)S(C)(=O)=O	117247217	DUCXLFIAGRGXAB-YFKPBYRVSA-N	165.214	-0.723	30	50	ABEA	
C[C@@H](S)C(=O)NCC(=O)O	3831551	YTGJWQPHMWSCST-GSVOUGTGSA-N	163.198	-0.495	30	50	ABEA	fda
C#CCCS(=O)(=O)N(C)C	307683627	HQBFECVDYHMFLC-UHFFFAOYSA-N	161.226	-0.099	30	50	ABEA	
CN1C[C@H](/C(N)=N/O)CC1=O	306958815	WKZJESNDAGNYSX-SCSAIBSYSA-N	157.173	-0.789	30	50	ABEA	
C#C[C@@H](O)C(=O)O	2567303	LWNHDEQKHFRYMD-GSVOUGTGSA-N	100.073	-0.935	30	50	ABEA	in-vitro
Nc1nc(/C(=N/O)C(=O)O)cs1	6661600	URGSBEYHHRKMJL-BAQGIRSFSA-N	187.180	-0.012	30	50	ABEA	
C[C@H](C#N)n1ncc(N)n1	259811881	LHHFDLUHBDOGNF-SCSAIBSYSA-N	137.146	-0.055	30	50	ABEA	
Cn1nnnc1SCC#N	2031046	GPMYATIMFQHDNM-UHFFFAOYSA-N	155.186	-0.174	30	50	ABEA	
N/C(=N/O)c1cnn2cccnc12	14987909	SSJKBGREYYGLAD-UHFFFAOYSA-N	177.167	-0.176	30	50	ABEA	in-vitro
O[C@H](CS)[C@@H](O)CS	12341762	VHJLVAABSRFDPM-ZXZARUISSA-N	154.256	-0.432	30	50	ABEA	in-vivo
C#CCC[C@@H](N)C(=O)O	13352541	SCGJGNWMYSYORS-RXMQYKEDSA-N	127.143	-0.188	30	50	ABEA	in-vitro
O[C@H](CS)[C@H](O)CS	3852211	VHJLVAABSRFDPM-QWWZWVQMSA-N	154.256	-0.432	30	50	ABEA	in-vivo
N/C(Cn1cncn1)=N\O	4073286	XIVWQXRPIVXZRZ-UHFFFAOYSA-N	141.134	-0.976	30	50	ABEA	in-vitro
N#CCc1n[nH]c(N)c1C#N	4555615	GSXISOIYTHIBLC-UHFFFAOYSA-N	147.141	-0.070	30	50	ABEA	in-vitro
O=CC1(n2ccnn2)CC1	1857784375	QZDNYNNKNAWJGQ-UHFFFAOYSA-N	137.142	-0.034	30	50	ABEA	
N/N=C(\N)c1ccccn1	2004540	DKTIHEQAQFSEAB-UHFFFAOYSA-N	136.158	-0.339	30	50	ABEA	in-vitro
C[C@@H](NCCC#N)C(=O)O	3124375	NGTORYSYDRDVFM-RXMQYKEDSA-N	142.158	-0.037	30	50	ABEA	in-vitro
C#CCn1cc(F)c(=O)[nH]c1=O	5828023	GMCOGJQJFDQZCP-UHFFFAOYSA-N	168.127	-0.691	30	50	ABEA	
C1CN(C[C@H]2CO2)CCO1	19735112	KKWQCCPQBCHJBZ-ZETCQYMHSA-N	143.186	-0.283	30	50	ABEA	in-vitro
N#C[C@@H]1CCCN1C(=O)CN	113646036	XDOMURQNGATABE-LURJTMIESA-N	153.185	-0.540	30	50	ABEA	
O=CCCC[C@H](O)C=O	1712679	WWMIMRADNBGDHP-LURJTMIESA-N	130.143	-0.085	30	50	ABEA	
C[C@@H](C#N)n1ncc(N)n1	259811879	LHHFDLUHBDOGNF-BYPYZUCNSA-N	137.146	-0.055	30	50	ABEA	
N#C[C@H]1CNCCC1=O	32599211	OSRLEVNOSVHSQN-YFKPBYRVSA-N	124.143	-0.311	30	50	ABEA	in-vitro
C#CC[N+]12CN3CN(CN(C3)C1)C2	19318726	KWKDSUJSVOCURY-UHFFFAOYSA-N	179.247	-0.872	30	50	ABEA	
N/C(=N\O)c1cccc(/C(N)=N\O)c1	31671932	JVXOIYJLJWAUQP-UHFFFAOYSA-N	194.194	-0.124	30	50	ABEA	
NC(=S)N[C@@H]1CC[S@@+](=O)(O)C1	409415622	UDMISLITJRKGOW-SCSAIBSYSA-P	195.289	-0.436	30	50	ABEA	
C1OC[C@H]2[C@@H]1[C@H]1O[C@H]2[C@H]2O[C@@H]12	242464058	DTVSLQZYRWATDV-PPOMMRCSSA-N	154.165	-0.203	30	50	ABEA	
Cc1ccc(/C(N)=N/O)c(=O)[nH]1	6621959	OLQAMKKBXPCFLQ-UHFFFAOYSA-N	167.168	-0.222	30	50	ABEA	
CCOC(=O)[C@H](CS)NC(C)=O	5138452	MSMRAGNKRYVTCX-LURJTMIESA-N	191.252	-0.016	30	50	ABEA	
C=CCn1c(N)cc(=O)n(CC)c1=O	921	NGXUUAFYUCOICP-UHFFFAOYSA-N	195.222	-0.202	30	50	ABEA	in-man
C#CC[C@@H](NC(C)=O)C(=O)O	402662	UKVVXALGBMOHKE-ZCFIWIBFSA-N	155.153	-0.401	30	50	ABEA	biogenic
C=C/C(O)=N/CCN1C(=O)CN=C1O	328594550	SZCVYXMAFQVUKI-UHFFFAOYSA-N	197.194	-0.115	30	50	ABEA	
CN(C)C(=O)CC#N	159933	MATJPVGBSAQWAC-UHFFFAOYSA-N	112.132	-0.012	30	50	ABEA	in-vitro
CS(=O)(=O)OC1COC1	95093223	ZLYYZGDBMXPXOA-UHFFFAOYSA-N	152.171	-0.639	30	50	ABEA	in-vitro
COS(=O)(=O)OC	43426977	VAYGXNSJCAHWJZ-UHFFFAOYSA-N	126.133	-0.476	30	50	ABEA	in-vitro
CB1OC(=O)CN(C)CC(=O)O1	170170747	VXMLSGMSTPGVIA-UHFFFAOYSA-N	170.961	-0.864	30	50	ABEA	
CC#CC(=O)N[C@@H]1C=CS(=O)(=O)C1	1179755949	FESWSJLXDFARES-SSDOTTSWSA-N	199.231	-0.563	30	50	ABEA	
N#Cc1ncc(C#CCO)cc1N	77011215	DBAQBWGHEGYWKE-UHFFFAOYSA-N	173.175	-0.121	30	50	ABEA	in-vitro
O=C1C[C@@H](C[C@@H]2CO2)N1	1775954954	ACBLIGAUAYDXTJ-RFZPGFLSSA-N	127.143	-0.336	30	50	ABEA	
C#CCNC(=O)COC	35287566	ASVNVOFTXOJVMO-UHFFFAOYSA-N	127.143	-0.618	30	50	ABEA	in-vitro
N#CCC(=O)OC[C@H]1CO1	139731888	HPYYBXUYNGCWGQ-RXMQYKEDSA-N	141.126	-0.158	30	50	ABEA	
C#CCNC(=O)CNCC	44291021	POKHJFUOTBUOQM-UHFFFAOYSA-N	140.186	-0.655	30	50	ABEA	
C1O[C@H]1[C@H]1CO1	1596382	ZFIVKAOQEXOYFY-QWWZWVQMSA-N	86.090	-0.216	30	50	ABEA	in-man
N/C(CN1CCOCC1)=N\O	19514112	FOJBQTQQONWJDQ-UHFFFAOYSA-N	159.189	-0.935	30	50	ABEA	in-vitro
C=C(C)C(=O)NCO	1641091	DNTMQTKDNSEIFO-UHFFFAOYSA-N	115.132	-0.372	30	50	ABEA	
N#CCNC(=O)C1(O)CCC1	306893659	YJDVPURBADDAMO-UHFFFAOYSA-N	154.169	-0.459	30	50	ABEA	
Cn1ncc(/C=N/O)n1	307511303	LFXBRTFXBAIOTE-ZZXKWVIFSA-N	126.119	-0.377	30	50	ABEA	
O=C1N=C(O)/C(=N/O)C(=O)N1	5783670	JMUJZTASUDOAGC-UHFFFAOYSA-N	157.085	-0.977	30	50	ABEA	in-vitro
NC(=O)C#CCCCCC#CC(N)=O	2156421	UDMIIGJVDQESIH-UHFFFAOYSA-N	192.218	-0.476	30	50	ABEA	
CO[C@H](C)/C(N)=N/O	43516567	UGLCZPYLTOBSCK-GSVOUGTGSA-N	118.136	-0.232	30	50	ABEA	in-vitro
N#C[C@]12CNC[C@H]1CS(=O)(=O)C2	669371641	MYASLEAUTLQVRZ-NKWVEPMBSA-N	186.236	-0.856	30	50	ABEA	
N#C[C@H]1CCOC[C@H]1S(N)(=O)=O	958530024	FFWRSPZYXLVXDS-PHDIDXHHSA-N	190.224	-0.796	30	50	ABEA	
C[S+](C)CC[C@H](N)C(=O)O	4096040	YDBYJHTYSHBBAU-YFKPBYRVSA-O	164.250	-0.334	30	50	ABEA	endogenous,in-man
C/C=C/C1=C(CO)[C@H](O)[C@@H]2O[C@H]2[C@H]1O	2332918484	QVUUTMGAHHMHQA-JSNNBIRLSA-N	198.218	-0.646	30	50	ABEA	
CC(=O)ON1C(=O)CCC1=O	2384960	SIFCHNIAAPMMKG-UHFFFAOYSA-N	157.125	-0.387	30	50	ABEA	in-vitro
C/C=C/C1=C(CO)[C@H](O)[C@@H]2O[C@@H]2C1=O	237998676	LGPGKXQUEZSITB-NOTVGZETSA-N	196.202	-0.438	30	50	ABEA	
C=CCN1CCN(C(=N)N)CC1	2599553	HTZUFHUCBPHQSD-UHFFFAOYSA-N	168.244	-0.317	30	50	ABEA	in-vitro
N#Cc1ccc(=O)[nH]c1O	17126501	BFHKYHMCIAMQIN-UHFFFAOYSA-N	136.110	-0.048	30	50	ABEA	in-vitro
COC(=O)[C@@]12COCC[C@@H]1O2	2325904040	JUUGERFXNBPITC-CAHLUQPWSA-N	158.153	-0.283	30	50	ABEA	
OCCCOC[C@H]1CO1	138654580	GVBRFUJHRRZUHG-LURJTMIESA-N	132.159	-0.216	30	50	ABEA	
N#C[C@H]1COCCN1	39648182	OTGILAPKWVHCSM-YFKPBYRVSA-N	112.132	-0.502	30	50	ABEA	
C[C@@H]1O[C@H]1P(=O)(O)O	1722375	YMDXZJFXQJVXBF-HRFVKAFMSA-N	138.059	-0.091	30	50	ABEA	in-man,metabolite
CCS(=O)(=O)OC	2039122	YLJRCXSSKLWCDE-UHFFFAOYSA-N	124.161	-0.018	30	50	ABEA	in-vitro
C#CC1(OCC(=O)O)COC1	83428620	MZKZHZKXFSFKQM-UHFFFAOYSA-N	156.137	-0.510	30	50	ABEA	in-vitro
C=CCOC(=O)N1CCOC[C@@H]1O	1592055792	JHKUUIBNIUHIJF-ZETCQYMHSA-N	187.195	-0.040	30	50	ABEA	
C#CCNC	1687716	HQFYIDOMCULPIW-UHFFFAOYSA-N	69.107	-0.161	30	50	ABEA	in-vitro
C=C(CO)CO	2545333	JFFYKITVXPZLQS-UHFFFAOYSA-N	88.106	-0.473	30	50	ABEA	in-vitro
N/C(=N/O)c1ccc(/C(N)=N\O)cc1	13469088	GRWNTBQZUUOOLQ-UHFFFAOYSA-N	194.194	-0.124	30	50	ABEA	
CC(=O)OC(C#N)C#N	1689105	NDYMFSJJUOHLFJ-UHFFFAOYSA-N	124.099	-0.035	30	50	ABEA	in-vitro
C=C[C@@H](N)CO	12648241	RKBAYXYCMQLBCZ-SCSAIBSYSA-N	87.122	-0.508	30	50	ABEA	in-vitro
CN1C[C@H](C#N)CC1=O	39073769	BJKKPDLNTVOVON-YFKPBYRVSA-N	124.143	-0.012	30	50	ABEA	
N#Cc1nc(N)[nH]c1C#N	154809	MLOXIXGLIZLPDP-UHFFFAOYSA-N	133.114	-0.265	30	50	ABEA	in-vitro
C#CCO	895974	TVDSBUOJIPERQY-UHFFFAOYSA-N	56.064	-0.388	30	50	ABEA	in-vitro,metabolite
C#C[C@]1(O)CCOC1	34721839	MDKYDLOXSGSJCT-LURJTMIESA-N	112.128	-0.229	30	50	ABEA	in-vitro
CON=CC(=O)O	252486604	MIHIJWOEDDPOLG-UHFFFAOYSA-N	103.077	-0.297	30	50	ABEA	
N#CCNC(=O)Cc1cnc[nH]1	1334747505	PEBKZTVXSXSWFA-UHFFFAOYSA-N	164.168	-0.408	30	50	ABEA	
COC(=O)C[n+]1cccnc1	3130258	LQKUHIMHDUVXHA-UHFFFAOYSA-N	153.161	-0.458	30	50	ABEA	
N/C(=N\O)c1ccc(N)c(N)c1	219035838	OPOKBHCWRPVYFH-UHFFFAOYSA-N	166.184	-0.055	30	50	ABEA	
C1OC[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@@H]2O[C@H]21	242464056	DTVSLQZYRWATDV-GBFNJJICSA-N	154.165	-0.203	30	50	ABEA	
C=CB1OC(=O)CN(C)CC(=O)O1	169989113	MGRQGYAVASCCAK-UHFFFAOYSA-N	182.972	-0.768	30	50	ABEA	in-vitro
N/C(=N/O)c1[nH]cnc1N	96068573	XFUFMURAPFNILS-UHFFFAOYSA-N	141.134	-0.914	30	50	ABEA	
O=C1[C@H]2[C@H](C(=O)N1O)[C@H]1C=C[C@H]2O1	100004930	PPVGNPSAUJFBJY-KVTDHHQDSA-N	181.147	-0.686	30	50	ABEA	
CC#CC(=O)N[C@@H](C)Cn1cnnc1	1875363195	BAIYYKUJJWSXML-QMMMGPOBSA-N	192.222	-0.194	30	50	ABEA	
C#CC(C)(C)NS(N)(=O)=O	162105013	ZIGRGAQUMWCXIE-UHFFFAOYSA-N	162.214	-0.809	30	50	ABEA	
C1O[C@@H]1[C@@H]1CO1	1596383	ZFIVKAOQEXOYFY-IMJSIDKUSA-N	86.090	-0.216	30	50	ABEA	in-man
NC(=S)NN=Cc1ncccc1N	256011340	XMYKNCNAZKMVQN-UHFFFAOYSA-N	195.251	-0.169	30	50	ABEA	
C#CC1(O)CCN([C@@H](C)C(=O)O)CC1	606273580	MZWCBJIMOOUWAP-QMMMGPOBSA-N	197.234	-0.080	30	50	ABEA	
N=C(N)N/C(N)=N\C1CCCC1	2023749	MBRPFLDAQGDPAV-UHFFFAOYSA-N	169.232	-0.273	30	50	ABEA	
N/C(=N\O)c1cccc(/C(N)=N\O)n1	5676589	LNNDGURTIWTXDX-UHFFFAOYSA-N	195.182	-0.729	30	50	ABEA	
CN1C[C@@H](/C(N)=N/O)CC1=O	306958814	WKZJESNDAGNYSX-BYPYZUCNSA-N	157.173	-0.789	30	50	ABEA	
N#Cc1cncnc1N	165356	JAIYUIOGVNRXEW-UHFFFAOYSA-N	120.115	-0.070	30	50	ABEA	in-vitro
NN/C=N/C(=O)c1ccncc1	225085819	NSWPPPXWKFNVJV-UHFFFAOYSA-N	164.168	-0.287	30	50	ABEA	
C#Cc1cnn(C)c1C(N)=O	1857779843	QMPBTBLPZOVXOW-UHFFFAOYSA-N	149.153	-0.500	30	50	ABEA	
COC(=O)C(=NO)C(=O)OC	6379009	GLFGXQYUPFIXJV-UHFFFAOYSA-N	161.113	-0.837	30	50	ABEA	in-vitro
N#C[C@H]1CNCCO1	34732649	HAASCECTXNYFCI-YFKPBYRVSA-N	112.132	-0.502	30	50	ABEA	in-vitro
C(COC[C@@H]1CO1)OC[C@@H]1CO1	1685307	AOBIOSPNXBMOAT-HTQZYQBOSA-N	174.196	-0.183	30	50	ABEA	
O=C1C=C[C@H](O)C1	4202495	DHNDDRBMUVFQIZ-BYPYZUCNSA-N	98.101	-0.124	30	50	ABEA	in-vitro
CO/N=C/C(=O)O	42750189	MIHIJWOEDDPOLG-DUXPYHPUSA-N	103.077	-0.297	30	50	ABEA	in-vitro
C=CCOC(=O)c1c(N)n[nH]c1N	98086053	QPTWDVFFLRWIAM-UHFFFAOYSA-N	182.183	-0.083	30	50	ABEA	in-vitro
COc1ncc(C#N)c(N)n1	131847	CXJTWQSCORECON-UHFFFAOYSA-N	150.141	-0.061	30	50	ABEA	in-vitro
C=CCB1OC(=O)CN(C)CC(=O)O1	170161434	RKMASTMFHKLQNL-UHFFFAOYSA-N	196.999	-0.308	30	50	ABEA	
COC(=O)C#C[C@@H](O)OC	201058938	IUXCTOQWGRNCKJ-YFKPBYRVSA-N	144.126	-0.872	30	50	ABEA	
CC(C)(N)C#CC(=O)O	1857782409	KEDYTMLVNDQQJE-UHFFFAOYSA-N	127.143	-0.188	30	50	ABEA	
N#CC1CNC1	16696899	PBIUUJCEMUAWJJ-UHFFFAOYSA-N	82.106	-0.271	30	50	ABEA	in-vitro
C=C(C)B1OC(=O)CN(C)CC(=O)O1	169989157	MZUQQYPADWTQLZ-UHFFFAOYSA-N	196.999	-0.378	30	50	ABEA	
N#CCCNCCNCCN	22034976	ORTUYCUWCKNIND-UHFFFAOYSA-N	156.233	-0.962	30	50	ABEA	
CNOC(C)=O	34122119	GRKXKNLRBZVLSN-UHFFFAOYSA-N	89.094	-0.316	30	50	ABEA	in-vitro
CCO/C=N/N=c1nc[nH]n1COC	1286985520	XPOARJUDZSWFBU-WEVVVXLNSA-N	199.214	-0.304	30	50	ABEA	
CCOC(=O)/C(=N\O)C(C)=O	12345800	IACSYDRIOYGJNH-ALCCZGGFSA-N	159.141	-0.031	30	50	ABEA	
N#C[C@H]1CCCN1C(=O)CN	113646034	XDOMURQNGATABE-ZCFIWIBFSA-N	153.185	-0.540	30	50	ABEA	
O=CC1(n2nccn2)CC1	1857785438	ORQZNZBEOLVWAW-UHFFFAOYSA-N	137.142	-0.034	30	50	ABEA	
C#C[C@H]1COC(=O)N1	91692022	DLZMXGHLIAPYCI-BYPYZUCNSA-N	111.100	-0.272	30	50	ABEA	in-vitro
C[C@@H](O)C=O	895436	BSABBBMNWQWLLU-GSVOUGTGSA-N	74.079	-0.434	30	50	ABEA	endogenous,in-man
C#CCNC(=O)CCC(=O)O	35720965	CIBNICXUBAQSNE-UHFFFAOYSA-N	155.153	-0.399	30	50	ABEA	
O=C(NO)c1nc(Cl)n[nH]1	61715006	FUHUDBAMAQACLV-UHFFFAOYSA-N	162.536	-0.423	30	50	ABEA	
NC(=O)C(=NO)C1=NCCS1	254478195	QMDBILTVJYJPKL-UHFFFAOYSA-N	173.197	-0.553	30	50	ABEA	
C=C(CN1CCOCC1)C(=O)O	38760485	IGZSSKAOSOCVPH-UHFFFAOYSA-N	171.196	-0.041	30	50	ABEA	in-vitro
C=CCOC[C@H](O)CS(=O)(=O)O	4975663	KOQQKLZTINXBAS-LURJTMIESA-N	196.224	-0.562	30	50	ABEA	
CN1CCN(CC#N)CC1	19430115	XCUQQNRWWCWVOP-UHFFFAOYSA-N	139.202	-0.243	30	50	ABEA	in-vitro
C=CC[S@@](=O)C[C@H](N)C(=O)O	4097495	XUHLIQGRKRUKPH-DYEAUMGKSA-N	177.225	-0.667	30	50	ABEA	endogenous,in-man
CC(C)[C@H](O)/C(N)=N\O	81947224	JRSZQLQXQAIFFO-BYPYZUCNSA-N	132.163	-0.250	30	50	ABEA	in-vitro
N#Cc1cncc(N)n1	39118491	LNZVCPCJIMIEQE-UHFFFAOYSA-N	120.115	-0.070	30	50	ABEA	in-vitro
O=C1[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1O	17858938	PPVGNPSAUJFBJY-FBXFSONDSA-N	181.147	-0.686	30	50	ABEA	
N/C(=N/O)c1cn[nH]c1N	78724496	XLGYUALHHSMYFC-UHFFFAOYSA-N	141.134	-0.914	30	50	ABEA	
C#CCNCC#C	19798465	RGSODMOUXWISAG-UHFFFAOYSA-N	93.129	-0.158	30	50	ABEA	in-vitro
N#CCn1nccc1N	409438247	LFDWEWCAQSYFLW-UHFFFAOYSA-N	122.131	-0.011	30	50	ABEA	
O=C(O)C#CC1CNC1	685939183	ITIYIDJXLJOPFG-UHFFFAOYSA-N	125.127	-0.706	30	50	ABEA	
N#C[C@H]1COCCO1	62351322	NZQWLOOEEUGXBA-YFKPBYRVSA-N	113.116	-0.075	30	50	ABEA	
O=C1C=C[C@@H](O)C1	1420777	DHNDDRBMUVFQIZ-SCSAIBSYSA-N	98.101	-0.124	30	50	ABEA	in-vitro
Nc1nonc1N/N=C/C(=O)O	4486252	UQPDXQJULJLKPB-LZCJLJQNSA-N	171.116	-0.866	30	50	ABEA	
C#CC(=O)N1CC[C@H](OC)C1	306600531	ZQTISPQOYDLWKQ-ZETCQYMHSA-N	153.181	-0.133	30	50	ABEA	
NCCC#CCO	1875278429	YWRGDVSXKHWBKK-UHFFFAOYSA-N	99.133	-0.669	30	50	ABEA	
N#Cc1[nH]ncc1N	8100994	PKRKJRIVVOGXHM-UHFFFAOYSA-N	108.104	-0.136	30	50	ABEA	in-vitro
COCC/C(N)=N\O	85205434	ORONPIWHCJVHPQ-UHFFFAOYSA-N	118.136	-0.231	30	50	ABEA	in-vitro
C(OC[C@@H]1CO1)[C@H]1CO1	1685301	GYZLOYUZLJXAJU-OLQVQODUSA-N	130.143	-0.199	30	50	ABEA	
CCOc1ccc[n+](CC(N)=O)c1	3130256	ALTCVRSBPADAEN-UHFFFAOYSA-O	181.215	-0.142	30	50	ABEA	
COC(=O)C[C@@H](C#N)C(=O)OC	1688308	PJAMMJHRVPQDMS-YFKPBYRVSA-N	171.152	-0.138	30	50	ABEA	in-vitro
C=C(C)Cn1c(N)cc(=O)[nH]c1=O	71774335	NHLFTJCLJHPGSG-UHFFFAOYSA-N	181.195	-0.305	30	50	ABEA	in-vitro
C/C(=N\NC(N)=S)C(=O)O	4579319	KQAYLOOXVDSLRI-QHHAFSJGSA-N	161.186	-0.720	30	50	ABEA	
O=C(O)[C@@H]1C[C@H](S)CN1	26506967	OYNANFOWNSGDJL-IMJSIDKUSA-N	147.199	-0.269	30	50	ABEA	
C#C[C@@]1(O)CCOC1	34721841	MDKYDLOXSGSJCT-ZCFIWIBFSA-N	112.128	-0.229	30	50	ABEA	in-vitro
CCNC(=O)NC(=O)/C(C#N)=N/OC	2001652	XERJKGMBORTKEO-VZUCSPMQSA-N	198.182	-0.642	30	50	ABEA	in-vitro
C/N=C(\NC)NC#N	31334875	KPUBXONXNWPZIN-UHFFFAOYSA-N	112.136	-0.738	30	50	ABEA	in-vitro
CC(=O)CC(=O)ON1C(=O)CCC1=O	154503	VOIVNIGJPPFYCC-UHFFFAOYSA-N	199.162	-0.427	30	50	ABEA	
C#CC1CC(N)(C(=O)O)C1	1857783915	NHDHRMVNWAAKBT-UHFFFAOYSA-N	139.154	-0.188	30	50	ABEA	
N#C[C@@H](CN)C(=O)O	64370267	XYOVPXAWSITHJE-GSVOUGTGSA-N	114.104	-0.831	30	50	ABEA	in-vitro
CC(=NO)C(=O)NCC(=O)O	254304974	XFGJGGZAHMFYOF-UHFFFAOYSA-N	160.129	-0.963	30	50	ABEA	
CN1[C@H]2CC(O)C[C@H]1[C@@H]1O[C@H]12	115455005	FIMXSEMBHGTNKT-XAMCCFCMSA-N	155.197	-0.409	30	50	ABEA	biogenic,in-vitro
CN1C(=O)CC[C@@H]1C(=O)NCC#N	307621202	BEXLIEFOFUAWHD-ZCFIWIBFSA-N	181.195	-0.753	30	50	ABEA	
C#CC[C@H](C(=O)O)N1C(=O)C=CC1=O	127550539	RINSUTUWISGBJY-ZCFIWIBFSA-N	193.158	-0.612	30	50	ABEA	
C/C=C/B1OC(=O)CN(C)CC(=O)O1	170161437	PKQGENZEEBZVIL-ONEGZZNKSA-N	196.999	-0.378	30	50	ABEA	
CC#CC(=O)N[C@H]1CCC(=O)NC1	232633670	OICPTEJHQDJLNQ-ZETCQYMHSA-N	180.207	-0.596	30	50	ABEA	
C=CCOC[C@@H](O)CO	1689756	PAKCOSURAUIXFG-LURJTMIESA-N	132.159	-0.458	30	50	ABEA	
O=CC(C=O)c1ccncn1	100000519	BQJUGEYYDDLNKB-UHFFFAOYSA-N	150.137	-0.042	30	50	ABEA	in-vitro
C#CCN1CCO[C@H](CN(C)C)C1	306151231	AMLVPNUWCOMGIX-SNVBAGLBSA-N	182.267	-0.118	30	50	ABEA	
Cc1nc2ncc(C#N)c(N)n2n1	14163873	NKOVFQXEIJHBCA-UHFFFAOYSA-N	174.167	-0.113	30	50	ABEA	in-vitro
Cc1c(C#N)c(=O)[nH]c(=O)n1C	238517532	KKMBCMVGVAEMEF-UHFFFAOYSA-N	165.152	-0.746	30	50	ABEA	
CC(=O)ON(C(C)=O)C(C)=O	2528021	NGULNJDDRUSDPR-UHFFFAOYSA-N	159.141	-0.141	30	50	ABEA	
CN(C)CC(=O)N(C)O	2386046	SEKVYKWEEZWQBZ-UHFFFAOYSA-N	132.163	-0.604	30	50	ABEA	in-vitro
O=C[C@H]1CS(=O)(=O)CCC1=O	725344353	UMWPTOXPQZYGIB-YFKPBYRVSA-N	176.193	-0.811	30	50	ABEA	
N#C[C@@H]1CCNCC1=O	238606501	SKOCTCWXZKMZSO-YFKPBYRVSA-N	124.143	-0.311	30	50	ABEA	
N=C(N)NCCS	2016534	GAPFINWZKMCSBG-UHFFFAOYSA-N	119.193	-0.601	30	50	ABEA	in-vitro
N#Cc1cnc2ncnn2c1N	4342642	NBWNGUDSEUEFAE-UHFFFAOYSA-N	160.140	-0.422	30	50	ABEA	in-vitro
NC(=O)N[C@@H](CS)C(=O)O	5131763	APFSAMXTZRYBKF-REOHCLBHSA-N	164.186	-0.962	30	50	ABEA	endogenous,in-vitro
CCOC(=O)N[C@H](C#N)C(=O)OC	44123898	SUOBUSPPXQGNHL-RXMQYKEDSA-N	186.167	-0.202	30	50	ABEA	
COC(=O)[C@@]1(C=O)CCCO1	231176391	FJCVAWLDPYRGCE-ZETCQYMHSA-N	158.153	-0.093	30	50	ABEA	
N#Cc1ccc(NC(CO)CO)cn1	131912576	MPQWSXYTTYSCMA-UHFFFAOYSA-N	193.206	-0.282	30	50	ABEA	
O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1O	100442801	PPVGNPSAUJFBJY-ZXXMMSQZSA-N	181.147	-0.686	30	50	ABEA	
C=C(CO)CCO	14591184	YAJSVGNJAFUMAC-UHFFFAOYSA-N	102.133	-0.083	30	50	ABEA	in-vitro
C#CCNC(=O)[C@@H]1CSC(=O)N1	41652071	MWEQVHWJNCRXGP-YFKPBYRVSA-N	184.220	-0.439	30	50	ABEA	in-vitro
CNC(=O)NC(=O)CC#N	1691230	JUFPKJMSAUDBBT-UHFFFAOYSA-N	141.130	-0.644	30	50	ABEA	
N/C(=N\O)c1ccc(N)cn1	72284505	KCQSBYIYZPJKOY-UHFFFAOYSA-N	152.157	-0.242	30	50	ABEA	
C=CCNC(=O)/C=C\C(=O)O	100289085	SZYZSIWKJQRNIE-ARJAWSKDSA-N	155.153	-0.071	30	50	ABEA	
C#CCN1CCO[C@@H](CN(C)C)C1	306151230	AMLVPNUWCOMGIX-JTQLQIEISA-N	182.267	-0.118	30	50	ABEA	
N#CC[S@@](=O)c1nc(N)n[nH]1	1738810637	MEYCNUQOVYCVPK-LLVKDONJSA-N	171.185	-0.982	30	50	ABEA	
COC(=O)[C@@H](N)CS	19230196	MCYHPZGUONZRGO-VKHMYHEASA-N	135.188	-0.584	30	50	ABEA	world
N#C[C@@H]1CC(F)(F)CN1C(=O)CN	169122329	ODLIQCDOZZZLSR-YFKPBYRVSA-N	189.165	-0.295	30	50	ABEA	
C#CC1(O)CC(N)C1	87652899	GJYQTTWTHQMYNO-UHFFFAOYSA-N	111.144	-0.528	30	50	ABEA	
CN1C[C@@H](C(=O)NCC#N)CC1=O	306213786	XTGRJWUNPAADPM-LURJTMIESA-N	181.195	-0.896	30	50	ABEA	
COC(=O)[C@@H]1C[C@]1(C#N)C(=O)OC	64038145	DDGGRLBSJPCTAQ-YLWLKBPMSA-N	183.163	-0.138	30	50	ABEA	
N=C(N/N=C/c1ccco1)N[N+](=O)[O-]	1231763	RWAVBDFOHSKBLL-XBXARRHUSA-N	197.154	-0.081	30	50	ABEA	
NC1(C#CC(=O)O)CC1	238607770	MAAOFPNQICNHSC-UHFFFAOYSA-N	125.127	-0.434	30	50	ABEA	
N#CCNC(=O)Cn1ccccc1=O	136347614	FEAHGZKCLNXEER-UHFFFAOYSA-N	191.190	-0.512	30	50	ABEA	
N/C(Cc1nnc[nH]1)=N\[C@H]1CCNC1	170619035	MDQHNLLSUYCCDD-LURJTMIESA-N	194.242	-0.934	30	50	ABEA	
O=C1[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1O	100004931	PPVGNPSAUJFBJY-KAZBKCHUSA-N	181.147	-0.686	30	50	ABEA	
C=C[C@H]1CNC[C@H]1O	116182338	SEVXIVFWRKNQQL-NTSWFWBYSA-N	113.160	-0.247	30	50	ABEA	
O=C1CCC(=O)N1O	1446435	NQTADLQHYWFPDB-UHFFFAOYSA-N	115.088	-0.475	30	50	ABEA	in-vitro
N#C[C@]1(C2COC2)CCNC1=O	231393459	PBXILQPJIPSNIL-QMMMGPOBSA-N	166.180	-0.337	30	50	ABEA	
N#CC(N)C#N	31439457	GXDKXRIMUVUELI-UHFFFAOYSA-N	81.078	-0.639	30	50	ABEA	in-vitro
NC(=O)c1ccccc1/C(N)=N\O	146985449	WTSFYSFVJGWTSC-UHFFFAOYSA-N	179.179	-0.120	30	50	ABEA	
NC(=S)N/N=C/c1ncccc1N	6092213	XMYKNCNAZKMVQN-NYYWCZLTSA-N	195.251	-0.169	30	50	ABEA	investigational
C#CC[C@@H]1COCCN1	144745206	VOUWGBLDIMPJOU-SSDOTTSWSA-N	125.171	-0.002	30	50	ABEA	
CS(=O)(=O)N1CCC(C=O)CC1	19678402	HRPDHOOLRWLRAR-UHFFFAOYSA-N	191.252	-0.143	30	50	ABEA	in-vitro
CCOC(=O)C[N+](=O)[O-]	1675129	FTKASJMIPSSXBP-UHFFFAOYSA-N	133.103	-0.174	30	50	ABEA	in-vitro
N#CCN1CCC(O)CC1	19433495	XPOKDKWZEBTZOD-UHFFFAOYSA-N	140.186	-0.033	30	50	ABEA	in-vitro
CC1(C)O[C@@H](CO)[C@@H]([C@@H](O)C=O)O1	95495876	RNCDLMVMDQUSGI-LYFYHCNISA-N	190.195	-0.941	30	50	ABEA	in-vitro
C=CCn1nnc(N)n1	17105010	QCCVPOWMSULONB-UHFFFAOYSA-N	125.135	-0.559	30	50	ABEA	in-vitro
C=C(C)n1nnc(N)n1	198437828	SCTNZAGEWLACCR-UHFFFAOYSA-N	125.135	-0.254	30	50	ABEA	
OC[C@@H](O)CS	3860581	PJUIMOJAAPLTRJ-GSVOUGTGSA-N	108.162	-0.731	30	50	ABEA	in-man
N[C@@H](Cc1ccc(O)cc1)C(=O)NO	9568	GPMWEYVOEWNYSK-QMMMGPOBSA-N	196.206	-0.233	30	50	ABEA	in-vitro
C#CCN1CCS(=O)(=O)C[C@@H]1C	218969858	VAGNEMLNRVRRIP-QMMMGPOBSA-N	187.264	-0.262	30	50	ABEA	
O=NOS(=O)(=O)O	245190594	VQTGUFBGYOIUFS-UHFFFAOYSA-N	127.077	-0.513	30	50	ABEA	endogenous,in-man
CC(=O)N1CC(OS(C)(=O)=O)C1	38220877	UFNFFGGEDGYWMU-UHFFFAOYSA-N	193.224	-0.807	30	50	ABEA	in-vitro
C=CCN1C(=O)CNC1=S	2534215	UVUYSPTYWQXNLX-UHFFFAOYSA-N	156.210	-0.111	30	50	ABEA	
N#CCSc1nncn1N	22201976	LLCMUFXUIVYZSL-UHFFFAOYSA-N	155.186	-0.392	30	50	ABEA	
C[C@H]1CN(O)C(=O)[C@H]1N	5138837	SKYSFPFYQBZGDC-IMJSIDKUSA-N	130.147	-0.819	30	50	ABEA	
CC#CC(=O)N[C@@H](CC(N)=O)C1CC1	1875363102	NCLYCJNXCCBMPT-QMMMGPOBSA-N	194.234	-0.220	30	50	ABEA	
C#CCN1C[C@H](O)CCC1=O	1535640453	LRXHQKLPMUTJOP-SSDOTTSWSA-N	153.181	-0.397	30	50	ABEA	
N#CCC[C@@H](N)C(N)=O	200021370	SRWZDUGJYZNYAQ-SCSAIBSYSA-N	127.147	-0.897	30	50	ABEA	
C=C(C)C(=O)NCCO	2571966	BSCJIBOZTKGXQP-UHFFFAOYSA-N	129.159	-0.329	30	50	ABEA	in-vitro
N#CCNC(=O)c1ccnnc1	158534109	KQEIETVBGQTPHV-UHFFFAOYSA-N	162.152	-0.270	30	50	ABEA	
Cn1cc(/C(N)=N/O)cn1	36378505	OVBRZUWUDOXRAS-UHFFFAOYSA-N	140.146	-0.485	30	50	ABEA	in-vitro
C=CC[C@@H](N)CO	43204645	WCZXECFPTUZDMM-RXMQYKEDSA-N	101.149	-0.118	30	50	ABEA	in-vitro
N#CCCN1C(=O)C=CC1=O	5372810	LBCCCVMXORNUMR-UHFFFAOYSA-N	150.137	-0.175	30	50	ABEA	
N#CC1(N)COC1	87597462	RFOKQRIAAPEYBE-UHFFFAOYSA-N	98.105	-0.762	30	50	ABEA	in-vitro
O=C(O)C[C@@H](S)C(=O)O	4692840	NJRXVEJTAYWCQJ-UWTATZPHSA-N	150.155	-0.156	30	50	ABEA	in-vitro,metabolite
C#CCN1CCNCC1	22921476	GWCSATTUAOHJDK-UHFFFAOYSA-N	124.187	-0.475	30	50	ABEA	in-vitro
CC(=O)C(=CNC(N)=O)C(C)=O	1693958	KKBGVMUBPMZQRO-UHFFFAOYSA-N	170.168	-0.283	30	50	ABEA	in-vitro
CC(=O)N1C[C@@H]2O[C@H]2C1	253182466	IKWPGVGGCWKMDB-WDSKDSINSA-N	127.143	-0.384	30	50	ABEA	
Cc1nc2ncnn2c(N)c1C#N	20294568	FSUYSNUIRGHCEA-UHFFFAOYSA-N	174.167	-0.113	30	50	ABEA	in-vitro
C#CCS(C)(=O)=O	41125489	ALPBMPMAKKNWNA-UHFFFAOYSA-N	118.157	-0.336	30	50	ABEA	in-vitro
N/C=N/O	95793161	IONSZLINWCGRRI-UHFFFAOYSA-N	60.056	-0.637	30	50	ABEA	in-vitro
O=CCOP(=O)(O)O	5828299	LSAQVYAXNBXMMR-UHFFFAOYSA-N	140.031	-0.705	30	50	ABEA	in-vitro
O=C1C=C[C@H](O)OC1	59839539	BOABLGZTHBBHPW-RXMQYKEDSA-N	114.100	-0.540	30	50	ABEA	
O[C@@H](CS)[C@@H](O)CS	895149	VHJLVAABSRFDPM-IMJSIDKUSA-N	154.256	-0.432	30	50	ABEA	endogenous,in-man
NC(=O)CCNCCS	2040046	NJEUWMNDELODJE-UHFFFAOYSA-N	148.231	-0.619	30	50	ABEA	
N/C(CN1CCCC1)=N\O	19504200	CEJHJCGBNCIXGF-UHFFFAOYSA-N	143.190	-0.171	30	50	ABEA	in-vitro
N/N=C1\CCCc2c1no[n+]2[O-]	341841	ABMNJJVCQWLTHR-XBXARRHUSA-N	168.156	-0.693	30	50	ABEA	
O=S1OCCO1	3860471	WDXYVJKNSMILOQ-UHFFFAOYSA-N	108.118	-0.388	30	50	ABEA	in-vitro
C#CC1(S(N)(=O)=O)CC1	113547087	ONTVIFURVDNFRH-UHFFFAOYSA-N	145.183	-0.559	30	50	ABEA	
O=CCCN1CCOCC1	38250965	BNWZAKSMZYYVBQ-UHFFFAOYSA-N	143.186	-0.092	30	50	ABEA	
N#CC[C@@H]1CNC[C@H]1O	211633775	MSGNFTQKFKQAHU-PHDIDXHHSA-N	126.159	-0.520	30	50	ABEA	
O=CC(C=O)C=O	32219242	WRWNFZAKUHZONV-UHFFFAOYSA-N	100.073	-0.801	30	50	ABEA	in-vitro
O=C(O)C/N=C1/CCCN1	2227178	AGVKQUSRKNOGRP-UHFFFAOYSA-N	142.158	-0.147	30	50	ABEA	in-vitro
CS/C(N)=N/[N+](=O)[O-]	5721282	FLZZNZJENFNFOJ-UHFFFAOYSA-N	135.148	-0.144	30	50	ABEA	
N[C@@H](CCS)C(=O)O	895077	FFFHZYDWPBMWHY-VKHMYHEASA-N	135.188	-0.282	30	50	ABEA	endogenous,world
C=CC[C@@H](N)C(=O)O	1571335	WNNNWFKQCKFSDK-SCSAIBSYSA-N	115.132	-0.026	30	50	ABEA	in-vitro
CC12CN3CC(CN(C3)C1)/C2=N\N	100326801	CBEYKRHVECVFFR-DHZHZOJOSA-N	180.255	-0.474	30	50	ABEA	
C(=N/NC1=NCCN1)\c1ccncc1	4964721	HABULXCIJXBFRG-NTUHNPAUSA-N	189.222	-0.036	30	50	ABEA	
CO[C@]1(C=O)CCOC1	257864759	WNHOXDRYCYFIBF-LURJTMIESA-N	130.143	-0.009	30	50	ABEA	
CC(=NC(N)=O)C(=O)O	826823263	RJPHKIMOAYXKJN-UHFFFAOYSA-N	130.103	-0.389	30	50	ABEA	
N#CCCN1C(=O)CC[C@@H]1C(=O)O	5133394	MISMXAVSVZNOFP-ZCFIWIBFSA-N	182.179	-0.024	30	50	ABEA	
COC(=O)CNCC#N	20037738	OJYJSOKMXFZINL-UHFFFAOYSA-N	128.131	-0.727	30	50	ABEA	in-vitro
C=CC(=O)ON1C(=O)CCC1=O	2149783	YXMISKNUHHOXFT-UHFFFAOYSA-N	169.136	-0.220	30	50	ABEA	in-vitro
C[C@@H]1C(=O)Nc2c(C#N)cnn2C1=O	229925467	RCMPCLOHAAOUMX-SCSAIBSYSA-N	190.162	-0.017	30	50	ABEA	
N#Cc1c2n(c(=O)[nH]c1=O)CCC2	3394372	WPASZLKOOSXEQD-UHFFFAOYSA-N	177.163	-0.646	30	50	ABEA	biogenic
COC(=O)C[C@H](C#N)C(=O)OC	5997078	PJAMMJHRVPQDMS-RXMQYKEDSA-N	171.152	-0.138	30	50	ABEA	in-vitro
CS(=O)(=O)OC[C@@H]1CCCN1	145661131	AIJZAVVGTBMMMB-LURJTMIESA-N	179.241	-0.285	30	50	ABEA	
C=C[C@@H](N)C(=O)O	2516281	RQVLGLPAZTUBKX-GSVOUGTGSA-N	101.105	-0.416	30	50	ABEA	in-vivo
N#Cc1cncc(S(N)(=O)=O)c1	238853933	LRWIPWYDFZOGAW-UHFFFAOYSA-N	183.192	-0.399	30	50	ABEA	in-vitro
N[C@H](CS)C(=O)O	895347	XUJNEKJLAYXESH-UWTATZPHSA-N	121.161	-0.672	30	50	ABEA	endogenous,in-man
N#CCCN1C(=O)CC[C@H]1C(=O)O	4683023	MISMXAVSVZNOFP-LURJTMIESA-N	182.179	-0.024	30	50	ABEA	
C=C1CCN(C2=N[C@H]3COC[C@H]3N2)C1	1776004031	LJENCCUVINFBHU-DTORHVGOSA-N	193.250	-0.025	30	50	ABEA	
C#Cc1c[nH]c(=O)[nH]c1=O	5467	JOZGNYDSEBIJDH-UHFFFAOYSA-N	136.110	-0.956	30	50	ABEA	investigational
O=S1(=O)OCCO1	8101004	ZPFAVCIQZKRBGF-UHFFFAOYSA-N	124.117	-0.722	30	50	ABEA	in-vitro
N#CC[C@H](N)C(=O)O	901380	BXRLWGXPSRYJDZ-VKHMYHEASA-N	114.104	-0.688	30	50	ABEA	in-man,metabolite
N#CCCn1cc(F)c(N)nc1=O	1821443	KZYMRIJBPNFFEV-UHFFFAOYSA-N	182.158	-0.122	30	50	ABEA	
CC1=C(O)C(=O)[C@@H]2O[C@@H]2C1=O	100057173	ATFNSNUJZOYXFC-RQJHMYQMSA-N	154.121	-0.262	30	50	ABEA	biogenic,in-vitro
C#CCOCCON	575419651	HIPBEDYVWCVJGB-UHFFFAOYSA-N	115.132	-0.474	30	50	ABEA	
N#CCCNCC(=O)O	1718596	KZUBZCHAWPDYQX-UHFFFAOYSA-N	128.131	-0.426	30	50	ABEA	in-vitro
CN(C)CC/C(N)=N/O	6605606	GZXWUQNIEZZMND-UHFFFAOYSA-N	131.179	-0.316	30	50	ABEA	in-vitro
Cn1cncc(C#N)c1=O	67425297	AFEBWVKEOTYSTN-UHFFFAOYSA-N	135.126	-0.348	30	50	ABEA	in-vitro
C=CC1(O)COC1	66309197	IRTNICKAXISCBY-UHFFFAOYSA-N	100.117	-0.066	30	50	ABEA	in-vitro
N#Cc1cnn2c(N)cc(O)nc12	72482062	BNFWUAFRRYBCJX-UHFFFAOYSA-N	175.151	-0.111	30	50	ABEA	
C=CCN1C(=O)CC(=O)NC1=S	1225654	TZQUCJIOQVUZIZ-UHFFFAOYSA-N	184.220	-0.194	30	50	ABEA	
C=CCc1c(O)nc(N)[nH]c1=O	12652142	SIEHFUXYYSUSQG-UHFFFAOYSA-N	167.168	-0.214	30	50	ABEA	
N[C@@H](C/C(O)=N/O)C(=O)O	2545150	ZBYVTTSIVDYQSO-REOHCLBHSA-N	148.118	-0.866	30	50	ABEA	endogenous,in-man
C[C@H](C#N)n1cc(N)nn1	685953183	SXTXXVYATDZBJZ-SCSAIBSYSA-N	137.146	-0.055	30	50	ABEA	
COC(=O)c1onc(N)c1C#N	526059801	IDRGFNOQIROWIQ-UHFFFAOYSA-N	167.124	-0.085	30	50	ABEA	
N#CCC[C@H](N)C(N)=O	200021341	SRWZDUGJYZNYAQ-BYPYZUCNSA-N	127.147	-0.897	30	50	ABEA	
C=CCOS(=O)(=O)O	1641149	HJPUISCAOKCLOE-UHFFFAOYSA-N	138.144	-0.008	30	50	ABEA	
NCCOCCS	58255432	MYKZNEYPPAZAKR-UHFFFAOYSA-N	121.205	-0.109	30	50	ABEA	
N/C(=N\O)c1ccc[nH]c1=O	36949588	MMDQJJBEZBXWHE-UHFFFAOYSA-N	153.141	-0.531	30	50	ABEA	
CN(C)C[C@@H]1CO1	19255041	TWJYXMZUQAMMKA-RXMQYKEDSA-N	101.149	-0.053	30	50	ABEA	
CCOC(=O)C(=NO)C(=O)OCC	6385441	QOPCUMZEDYLUDO-UHFFFAOYSA-N	189.167	-0.057	30	50	ABEA	biogenic,in-vitro
COC(=O)[C@H]1C[C@@]1(C#N)C(=O)OC	64038144	DDGGRLBSJPCTAQ-XRGYYRRGSA-N	183.163	-0.138	30	50	ABEA	
N#Cc1nnc[nH]1	4218567	GUQHFZFTGHNVDG-UHFFFAOYSA-N	94.077	-0.324	30	50	ABEA	in-vitro
CCNC(=O)NC(=O)CC#N	5852341	QDSMMCFEDQQODS-UHFFFAOYSA-N	155.157	-0.254	30	50	ABEA	
C=CCN1C[C@@H](C(N)=O)CC1=O	12138137	DPOUOOUYFYJTOQ-LURJTMIESA-N	168.196	-0.494	30	50	ABEA	
N/C(=N\O)c1ccc(N)nc1	26899005	UNQVQCRLWPIZCJ-UHFFFAOYSA-N	152.157	-0.242	30	50	ABEA	in-vitro
C(OC[C@H]1CO1)[C@H]1CO1	1685302	GYZLOYUZLJXAJU-WDSKDSINSA-N	130.143	-0.199	30	50	ABEA	
[N-]=[N+]=NCC(=O)ON1C(=O)CCC1=O	100484636	FENNDBOWHRZLTQ-UHFFFAOYSA-N	198.138	-0.096	30	50	ABEA	in-vitro
C#CCNC(N)=O	2510253	LJPYJRMMPVFEKR-UHFFFAOYSA-N	98.105	-0.712	30	50	ABEA	in-vitro
CC1(C)O[C@H](C=O)[C@H]([C@@H](O)CO)O1	166465455	QQMGPCNMYKBXNC-XVMARJQXSA-N	190.195	-0.941	30	50	ABEA	
CCOC(=O)[C@@H](C#N)NC(C)=O	1648176	SLIRLABNGAZSHX-ZCFIWIBFSA-N	170.168	-0.422	30	50	ABEA	in-vitro
C[C@H](N)C#N	20177348	UAMZETBJZRERCQ-VKHMYHEASA-N	70.095	-0.143	30	50	ABEA	in-vitro
C#CC[C@](C)(N)C(=O)O	36914693	FSBNDYYRTZBHAN-LURJTMIESA-N	127.143	-0.188	30	50	ABEA	
N#Cc1cnn2cnc(=O)[nH]c12	675050776	XLHWQWMTJZFAFH-UHFFFAOYSA-N	161.124	-0.711	30	50	ABEA	
NCCS	8034121	UFULAYFCSOUIOV-UHFFFAOYSA-N	77.152	-0.125	30	50	ABEA	endogenous,fda
COC1=CC(=O)C=C(CO)C1=O	517482	PXEBZHWTQGYVCO-UHFFFAOYSA-N	168.148	-0.413	30	50	ABEA	biogenic
O=C(O)C[n+]1cc(O)ccc1CO	166285411	NXPIAMKLWFQNSB-UHFFFAOYSA-O	184.171	-0.743	30	50	ABEA	
C#C[C@]1(O)CCN(C)C1=O	202077800	RKJOSOCBDGSTIJ-ZETCQYMHSA-N	139.154	-0.787	30	50	ABEA	
CS(=O)(=O)OCC1COC1	219627457	NJDNNGVASRCMGO-UHFFFAOYSA-N	166.198	-0.391	30	50	ABEA	
N#CC(/C=N/O)=N\O	5287048	FLZRVJREDCWTRN-BUSIMMOISA-N	113.076	-0.200	30	50	ABEA	
COC(=O)[C@@H]1C[C@@]1(C#N)C(=O)OC	64038143	DDGGRLBSJPCTAQ-XNCJUZBTSA-N	183.163	-0.138	30	50	ABEA	
C=CCOC(=O)NCCN	2563952	ZEDOIHSWNTZHCC-UHFFFAOYSA-N	144.174	-0.143	30	50	ABEA	
NC(=O)N=C1CCCN1CC(=O)O	254290868	BIZCLBYCUPABAD-UHFFFAOYSA-N	185.183	-0.356	30	50	ABEA	
Cn1cc[n+](CC#N)c1	16667312	XQPYWRYOADEREX-UHFFFAOYSA-N	122.151	-0.164	30	50	ABEA	
C=CCOC[C@H](O)CO	2044240	PAKCOSURAUIXFG-ZCFIWIBFSA-N	132.159	-0.458	30	50	ABEA	in-vitro
CNC(=O)ON(C(C)=O)C(=O)NC	1557006	JURAJLFHWXNPHG-UHFFFAOYSA-N	189.171	-0.555	30	50	ABEA	investigational
CNC1=CC(=O)C(NC)=CC1=O	106778184	OKQFFDBBDQLXGD-UHFFFAOYSA-N	166.180	-0.655	30	50	ABEA	
C(=N/NC1=NCCN1)\c1cccnc1	4964722	GIXNKADALJOYJW-NTUHNPAUSA-N	189.222	-0.036	30	50	ABEA	
Cc1cnc(/C(N)=N/O)cn1	4269139	RCMQMDMXQPQRSV-UHFFFAOYSA-N	152.157	-0.120	30	50	ABEA	
C#CCNc1cc(=O)n(C)c(=O)n1C	238538374	MESHFOWQTQUMRJ-UHFFFAOYSA-N	193.206	-0.871	30	50	ABEA	
C#CC[C@@H](N)CC(=O)OC	1775956743	POOCMMJFXYFJRT-ZCFIWIBFSA-N	141.170	-0.100	30	50	ABEA	
CN(C)/N=C/C=O	34539507	WJYMBVJBSFMDLE-HWKANZROSA-N	100.121	-0.267	30	50	ABEA	
CC(=N\O)/C(N)=N/O	5221054	MUHULAMGDOAEPO-GORDUTHDSA-N	117.108	-0.417	30	50	ABEA	
N#CC1(C#N)OC1(C#N)C#N	2560511	YWXLYZIZWVOMML-UHFFFAOYSA-N	144.093	-0.411	30	50	ABEA	in-vitro
C[C@@H](C#N)n1cc(N)nn1	685953181	SXTXXVYATDZBJZ-BYPYZUCNSA-N	137.146	-0.055	30	50	ABEA	
C[N+](C)(C)C[C@H](O)CC#N	393600	NZDSGBWRZXBCRU-SSDOTTSWSA-N	143.210	-0.033	30	50	ABEA	in-vitro
CC(C)(C)O/C(O)=N/S(N)(=O)=O	34414916	WPCQASPMIALUEE-UHFFFAOYSA-N	196.228	-0.081	30	50	ABEA	in-vitro
N#Cc1cnn2ccc(=O)[nH]c12	90568279	XRHFRTVUQRUCPE-UHFFFAOYSA-N	160.136	-0.106	30	50	ABEA	
C=CCn1c(N)cc(=O)n(C)c1=O	5783540	OCSRIEOBSUDSMV-UHFFFAOYSA-N	181.195	-0.685	30	50	ABEA	
N#Cc1c(O)ncnc1O	306872201	ZTTZQYHGZCMWPG-UHFFFAOYSA-N	137.098	-0.241	30	50	ABEA	
C=CC(=O)N1CCO[C@H](C#N)C1	86655589	HTCIWBQVXWTLNK-SSDOTTSWSA-N	166.180	-0.077	30	50	ABEA	
N#Cc1cc2n(n1)CCNC2	33414689	RGSBNDIISLKZSJ-UHFFFAOYSA-N	148.169	-0.142	30	50	ABEA	in-vitro
C[C@H](NCCC#N)C(=O)O	1674303	NGTORYSYDRDVFM-YFKPBYRVSA-N	142.158	-0.037	30	50	ABEA	in-vitro
C#C[C@H](N)CCC(=O)O	3872662	BJNIHWSOVCDBHS-YFKPBYRVSA-N	127.143	-0.188	30	50	ABEA	
CC1(C)O[C@@H](CO)[C@H](C=O)O1	34171457	BNTLHGZVZSXPNP-WDSKDSINSA-N	160.169	-0.302	30	50	ABEA	
C=C(CC(=O)NC)C(=O)O	43224378	MITSXTOXMAHZRP-UHFFFAOYSA-N	143.142	-0.237	30	50	ABEA	
C/C(N)=N/N	16082795	MIDZOHILFFUXMZ-UHFFFAOYSA-N	73.099	-0.763	30	50	ABEA	in-vitro
Cn1cc(C#N)c(N)n1	39147351	FBQOIRKIQMQJNS-UHFFFAOYSA-N	122.131	-0.126	30	50	ABEA	in-vitro
COC(=O)c1nnn(C)c1/C=N/O	2325806831	JRIXCHXOARMSAI-XVNBXDOJSA-N	184.155	-0.590	30	50	ABEA	
O=C1C[C@@H](S)CN1	34278493	RADPGJBZLCMARV-GSVOUGTGSA-N	117.173	-0.195	30	50	ABEA	
O=C1C[C@@H](O)C=C1CO	206730615	SAXYYSFDXQHLOD-YFKPBYRVSA-N	128.127	-0.761	30	50	ABEA	
C#CCON	34071586	CFLXYLWBJMISBG-UHFFFAOYSA-N	71.079	-0.490	30	50	ABEA	in-vitro
C#CCCN	34115093	XSBPYGDBXQXSCU-UHFFFAOYSA-N	69.107	-0.032	30	50	ABEA	in-vitro
C(OC[C@@H]1CO1)[C@@H]1CO1	1685303	GYZLOYUZLJXAJU-PHDIDXHHSA-N	130.143	-0.199	30	50	ABEA	
N#Cc1cnc(N)nc1	2559851	SEUSFEKWVIFWTN-UHFFFAOYSA-N	120.115	-0.070	30	50	ABEA	in-vitro
N#CCCN1CCN(CC(=O)O)CC1	23292156	XOTISHXWZPZELM-UHFFFAOYSA-N	197.238	-0.398	30	50	ABEA	in-vitro
O=[S+]1(O)C[C@H]2NC(=S)N[C@@H]2C1	334157938	UUNSRGJTOIZMHA-QWWZWVQMSA-P	193.273	-0.813	30	50	ABEA	
N#CCC(=O)O	1687016	MLIREBYILWEBDM-UHFFFAOYSA-N	85.062	-0.015	30	50	ABEA	in-vitro
CC(C)[C@@H](O)/C(N)=N\O	81947228	JRSZQLQXQAIFFO-SCSAIBSYSA-N	132.163	-0.250	30	50	ABEA	in-vitro
N#Cc1ncn(Cc2ccn[nH]2)n1	306177848	PBJYDPHOYXTRNA-UHFFFAOYSA-N	174.167	-0.079	30	50	ABEA	
C#CCNC(=O)/C=C/C(=O)O	2156659	HALRXTZFQAPCDC-ONEGZZNKSA-N	153.137	-0.623	30	50	ABEA	in-vitro
C#CC(=O)Nc1ncc(C(=O)O)o1	725256586	WLIOLBXDDSPACC-UHFFFAOYSA-N	180.119	-0.056	30	50	ABEA	
C=C1COC[C@H]1N	950757230	IVDIRHIPXFSYRL-RXMQYKEDSA-N	99.133	-0.100	30	50	ABEA	
C[C@H](O)C#CC#C[C@H](C)O	1697664	SGGKZYNWSYKYTM-YUMQZZPRSA-N	138.166	-0.245	30	50	ABEA	
Cn1nc(O)cc1C#N	238543400	DEBNSPBEFKQLGG-UHFFFAOYSA-N	123.115	-0.003	30	50	ABEA	
N#Cc1nc(O)c(O)nc1C#N	126345	OTVDGBINMCDFTF-UHFFFAOYSA-N	162.108	-0.369	30	50	ABEA	in-vitro
N#CCC(=O)NCCN1CCOCC1	19229898	XTRYMEQPQFHLFW-UHFFFAOYSA-N	197.238	-0.652	30	50	ABEA	in-vitro
C#CC(O)(C#C)C1CCNCC1	224682866	OZDSVJHEGDGVFD-UHFFFAOYSA-N	163.220	-0.017	30	50	ABEA	in-vitro
CC(=O)ONC(=S)NOC(C)=O	1534067564	OIRITLQPIWZORZ-UHFFFAOYSA-N	192.196	-0.593	30	50	ABEA	
CCOC(=O)/C(=N/O)C(C)=O	100020676	IACSYDRIOYGJNH-FNORWQNLSA-N	159.141	-0.031	30	50	ABEA	
CC(=O)N[C@@H](CS)C(=O)O	3589203	PWKSKIMOESPYIA-BYPYZUCNSA-N	163.198	-0.495	30	50	ABEA	endogenous,fda
N/C(S)=N\CCC[C@H](N)C(=O)O	3873047	BKGWACHYAMTLAF-BYPYZUCNSA-N	191.256	-0.577	30	50	ABEA	in-vivo
C[N@+]12CCC[C@H]1C(=O)NCC2	247637460	FFSFIZDBYQDIQD-OIBJUYFYSA-O	155.221	-0.275	30	50	ABEA	
N#C[C@@H]1COCCN1	39648183	OTGILAPKWVHCSM-RXMQYKEDSA-N	112.132	-0.502	30	50	ABEA	
CC#CCN1C[C@H](F)C[C@H]1C(N)=O	306172610	FAOCYAGRNYEQKH-SFYZADRCSA-N	184.214	-0.093	30	50	ABEA	
CN(C)C(N(C)C)=[N+](C)C	388714	FCPMOQKUPRKDAN-UHFFFAOYSA-N	144.242	-0.262	30	50	ABEA	
N#CCCO	1641023	WSGYTJNNHPZFKR-UHFFFAOYSA-N	71.079	-0.108	30	50	ABEA	in-vitro
N#Cc1ccc(C(=O)O)[nH]c1=O	45792993	PTUAASBTCYJUSK-UHFFFAOYSA-N	164.120	-0.055	30	50	ABEA	in-vitro
N#Cc1cnc(N)nc1N	393991	OYUQCQCQLDTRHQ-UHFFFAOYSA-N	135.130	-0.487	30	50	ABEA	in-vitro
N#Cc1nccc(N)n1	39052318	MRINWLDDTZFLSW-UHFFFAOYSA-N	120.115	-0.070	30	50	ABEA	in-vitro
C#CCN1CCN(C(=O)C=C)CC1=O	1775988709	BUBWKFZEOYNETI-UHFFFAOYSA-N	192.218	-0.524	30	50	ABEA	
CC#CC(=O)N1C[C@@H]2COC[C@@H]2O1	1875370537	SLXFMNBZJHPUDJ-SFYZADRCSA-N	181.191	-0.202	30	50	ABEA	
C=C[C@@H](O)C(=O)OC	2516878	JBKTVPSFVUFSAO-SCSAIBSYSA-N	116.116	-0.294	30	50	ABEA	in-vitro
N#CCC(=O)NC(N)=O	1693384	QJGRPCPCQQPZLZ-UHFFFAOYSA-N	127.103	-0.905	30	50	ABEA	
Cc1cn(CC=O)c(=O)[nH]c1=O	34329877	AFLQFVUCBMXFRS-UHFFFAOYSA-N	168.152	-0.956	30	50	ABEA	
C=CC1(S(N)(=O)=O)CC1	167412377	DAJXIJZKXMFPBG-UHFFFAOYSA-N	147.199	-0.007	30	50	ABEA	
C=C(C)CN=C1NCC(O)CN1	521396858	RREUXXBEHYDDOV-UHFFFAOYSA-N	169.228	-0.528	30	50	ABEA	
C=C[C@H](N)C(=O)O	1566185	RQVLGLPAZTUBKX-VKHMYHEASA-N	101.105	-0.416	30	50	ABEA	in-vivo
N#Cc1cn[nH]c1N	18217608	FFNKBQRKZRMYCL-UHFFFAOYSA-N	108.104	-0.136	30	50	ABEA	in-vitro
N#Cc1nccnc1N	331853	GPIZLEHIVRHDAW-UHFFFAOYSA-N	120.115	-0.070	30	50	ABEA	in-vitro
N#CCN1CCOCC1	19480089	OOSOCAXREAGIGA-UHFFFAOYSA-N	126.159	-0.158	30	50	ABEA	biogenic,in-vitro
N#Cc1c[nH]c2nc(N)[nH]c(=O)c12	5973818	FMKSMYDYKXQYRV-UHFFFAOYSA-N	175.151	-0.295	30	50	ABEA	in-vivo,metabolite
C#CC1(S(N)(=O)=O)CCC1	685944124	OITMRTXGPRAEAR-UHFFFAOYSA-N	159.210	-0.169	30	50	ABEA	
CN1CCN(CC/C(N)=N/O)CC1	19430594	QLBHBZSLRDGQTH-UHFFFAOYSA-N	186.259	-0.630	30	50	ABEA	in-vitro
C#CCNC(C)=O	1679299	GGOQYHOZFCWTNM-UHFFFAOYSA-N	97.117	-0.244	30	50	ABEA	
C#CCN1C(=O)CSCC1=O	156945329	NIPBAVXNGNLXET-UHFFFAOYSA-N	169.205	-0.278	30	50	ABEA	
C#CC(=O)O	895391	UORVCLMRJXCDCP-UHFFFAOYSA-N	70.047	-0.296	30	50	ABEA	endogenous,in-man
N/C(=N\O)c1cc(O)c(O)c(O)c1	5721	MSLJYSGFUMYUDX-UHFFFAOYSA-N	184.151	-0.102	30	50	ABEA	in-vivo
COc1n[nH]c(N)c1C#N	17797175	LBMAZPZMEWQBPR-UHFFFAOYSA-N	138.130	-0.128	30	50	ABEA	in-vitro
C#CCNC(=O)N1CCCO1	306396059	GJJANTZSEJWDOB-UHFFFAOYSA-N	154.169	-0.034	30	50	ABEA	
N#Cc1ccc(NC[C@@H](O)CO)cn1	122641076	UXHIAYNSCJLWGZ-SECBINFHSA-N	193.206	-0.282	30	50	ABEA	
N#CCNC(=O)c1cccnn1	259913899	JOVLFXAPSIOTBF-UHFFFAOYSA-N	162.152	-0.270	30	50	ABEA	
C=C(C)C(=O)NCCN	34327595	RFZRLVGQBIINKQ-UHFFFAOYSA-N	128.175	-0.363	30	50	ABEA	in-vitro
C#C[C@@H](N)CC(=O)OCC	38809909	XDCFZUJTBDNKAT-ZCFIWIBFSA-N	141.170	-0.100	30	50	ABEA	
C[C@@H]1CN(O)C(=O)[C@@H]1N	3805040	SKYSFPFYQBZGDC-QWWZWVQMSA-N	130.147	-0.819	30	50	ABEA	in-vivo
O=C1C=CS(=O)(=O)CC1	38665227	HLFDOFKECCWFOF-UHFFFAOYSA-N	146.167	-0.112	30	50	ABEA	
C[C@H](O)C#C[C@@H](C)O	12358908	KDOWHHULNTXTNS-OLQVQODUSA-N	114.144	-0.249	30	50	ABEA	
CN(C)/C=N/C=[N+](C)C	100642395	JJGJHEBEAKCISL-UHFFFAOYSA-N	128.199	-0.123	30	50	ABEA	in-vitro
N=C(N)NN=C1C=CC(=O)C=C1	5785498	SONVVDBBKOJLQF-UHFFFAOYSA-N	164.168	-0.479	30	50	ABEA	
N#C[C@@H]1COCC1=O	84238963	WSRDUDNWEFKOHH-SCSAIBSYSA-N	111.100	-0.275	30	50	ABEA	in-vitro
CS(=O)(=O)CC#N	1743210	FOTRKCAZUSJCQD-UHFFFAOYSA-N	119.145	-0.445	30	50	ABEA	in-vitro
Cc1cc(O)n(CCO)c(=O)c1C#N	100100145	UXZFDLQNZDPYDE-UHFFFAOYSA-N	194.190	-0.274	30	50	ABEA	
C1CN(C[C@@H]2CO2)CCO1	19735111	KKWQCCPQBCHJBZ-SSDOTTSWSA-N	143.186	-0.283	30	50	ABEA	in-vitro
O=C1C[C@H](C[C@H]2CO2)N1	1775954956	ACBLIGAUAYDXTJ-WHFBIAKZSA-N	127.143	-0.336	30	50	ABEA	
N#Cc1c(OCCCO)n[nH]c1N	12505954	MZBPKHLHRUZEQT-UHFFFAOYSA-N	182.183	-0.375	30	50	ABEA	in-vitro
N[C@@H](CS)C(=O)O	895042	XUJNEKJLAYXESH-REOHCLBHSA-N	121.161	-0.672	30	50	ABEA	endogenous,fda
COCCOCCOS(C)(=O)=O	5355850	FCHYIMQJCGYDPR-UHFFFAOYSA-N	198.240	-0.374	30	50	ABEA	
NC(=O)CS	4692782	GYXHHICIFZSKKZ-UHFFFAOYSA-N	91.135	-0.599	30	50	ABEA	in-vitro
N#Cc1cnc(N)cn1	8698476	VYANAPRTDDQFJY-UHFFFAOYSA-N	120.115	-0.070	30	50	ABEA	
N#C[C@@]1(C2COC2)CCNC1=O	231393491	PBXILQPJIPSNIL-MRVPVSSYSA-N	166.180	-0.337	30	50	ABEA	
COC(=O)[C@H]1C[C@]1(C#N)C(=O)OC	64038146	DDGGRLBSJPCTAQ-SVGQVSJJSA-N	183.163	-0.138	30	50	ABEA	
N#Cc1cnc(NC(N)=S)nc1O	253537474	CRJXGNWNEUNTQH-UHFFFAOYSA-N	195.207	-0.291	30	50	ABEA	
C/C(N)=N/CCCC[C@H](N)C(=O)O	1886326	ONYFNWIHJBLQKE-ZETCQYMHSA-N	187.243	-0.054	30	50	ABEA	in-vivo
C/C(N)=N/O	12505193	AEXITZJSLGALNH-UHFFFAOYSA-N	74.083	-0.247	30	50	ABEA	
C#CC[C@H](N)CC(=O)OC	1775956738	POOCMMJFXYFJRT-LURJTMIESA-N	141.170	-0.100	30	50	ABEA	
C[C@@H](O)C#CC#C[C@@H](C)O	1697663	SGGKZYNWSYKYTM-HTQZYQBOSA-N	138.166	-0.245	30	50	ABEA	
O=C1C=CC(=O)N1O	2141013	BUXKULRFRATXSI-UHFFFAOYSA-N	113.072	-0.699	30	50	ABEA	in-vitro
C#CCO[S@@](C)(=O)=S	199489987	YBOQOUQQSZCWJK-MRVPVSSYSA-N	150.224	-0.073	30	50	ABEA	
c1ccc([B-]23OCC(CO2)CO3)nc1	169747680	VUZOQGTZQFMSLQ-UHFFFAOYSA-N	192.003	-0.079	30	50	ABEA	
COC(=O)[C@H](CS)NC(C)=O	4521105	QTKAQJWFVXPIFV-YFKPBYRVSA-N	177.225	-0.406	30	50	ABEA	in-vitro
CCOC(=O)C(=O)[CH-]C#N	100026244	QAVCLXQYJCETKM-UHFFFAOYSA-N	140.118	-0.154	30	50	ABEA	in-vitro
COC(=O)[C@H](N)CS	19230197	MCYHPZGUONZRGO-GSVOUGTGSA-N	135.188	-0.584	30	50	ABEA	world
C=CCc1cc(=O)[nH]c(=O)[nH]1	204404698	OUIPOJBUOOONMY-UHFFFAOYSA-N	152.153	-0.208	30	50	ABEA	
Cc1cc2nnc(C#N)c(N)n2n1	54957042	KWCJPTLFDNLZCF-UHFFFAOYSA-N	174.167	-0.113	30	50	ABEA	in-vitro
Cn1cc(N)c(C#N)n1	104588724	MHUKCJYFICPCGZ-UHFFFAOYSA-N	122.131	-0.126	30	50	ABEA	
CC(=O)C1=C(C)N(C)c2nnnn2C1	238857279	YOWGHXCEJRJXPI-UHFFFAOYSA-N	193.210	-0.014	30	50	ABEA	in-vitro
C[C@@H](O)CC=O	1683663	HSJKGGMUJITCBW-SCSAIBSYSA-N	88.106	-0.044	30	50	ABEA	in-vitro
C#C[C@]1(N)CCOC1	306765882	NNMYXEYERWZUPC-LURJTMIESA-N	111.144	-0.263	30	50	ABEA	
Cc1cc(CN=C(N)N)[nH]n1	306196356	PUSAVOIRADBDKX-UHFFFAOYSA-N	153.189	-0.508	30	50	ABEA	
Cc1cc(/C=N/O)[nH]c(=O)n1	18039369	NTWNLPJRFQXHEX-XVNBXDOJSA-N	153.141	-0.114	30	50	ABEA	
CC#CC(=O)N1CCNC(=O)C1(C)C	232593247	ZNKZIUOFUDECHW-UHFFFAOYSA-N	194.234	-0.253	30	50	ABEA	
N#Cc1ccn[nH]c1=O	5615452	CPZLKSSMZLLSBN-UHFFFAOYSA-N	121.099	-0.358	30	50	ABEA	
C#C[C@@]1(N)CCOC1	306765887	NNMYXEYERWZUPC-ZCFIWIBFSA-N	111.144	-0.263	30	50	ABEA	
CC(C)(O)C#CC(=O)O	2555557	SSMODACYDJLXEK-UHFFFAOYSA-N	128.127	-0.155	30	50	ABEA	in-vitro
C[C@H]1C(=O)Nc2c(C#N)cnn2C1=O	229925475	RCMPCLOHAAOUMX-BYPYZUCNSA-N	190.162	-0.017	30	50	ABEA	
CN(C)CC=O	100026653	GRWPTSXPZYCYOM-UHFFFAOYSA-N	87.122	-0.253	30	50	ABEA	
CC#CC(=O)NC[C@H]1CCN(C)C1=O	1875367019	LMWXRWQLLLFAES-MRVPVSSYSA-N	194.234	-0.396	30	50	ABEA	
Cc1nc(O)[nH]c(=O)c1C#N	1604967	XUBWKPSLBXEADF-UHFFFAOYSA-N	151.125	-0.344	30	50	ABEA	in-vitro
C=CCn1nnnc1N	16954942	QAFJSEAKSAQSPY-UHFFFAOYSA-N	125.135	-0.559	30	50	ABEA	
N#Cc1n[nH]c(N)c1C#N	18183376	ZPICOUKAFAPIOK-UHFFFAOYSA-N	133.114	-0.265	30	50	ABEA	
O=CC(C=O)c1cnccn1	100000515	JMZSRARKHGBIFL-UHFFFAOYSA-N	150.137	-0.042	30	50	ABEA	in-vitro
CC#CC(=O)NCC[C@@H]1COCCO1	1875369818	KAWREKUIIAOTSF-SECBINFHSA-N	197.234	-0.069	30	50	ABEA	
C#C[C@@]1(C)COCCN1	1857783445	PHEKTPRJZUVJLQ-ZETCQYMHSA-N	125.171	-0.002	30	50	ABEA	
N#C[C@H](CN)C(=O)O	64370266	XYOVPXAWSITHJE-VKHMYHEASA-N	114.104	-0.831	30	50	ABEA	in-vitro
C#CCCCS(N)(=O)=O	163512698	KDSNTFJJJGFTHC-UHFFFAOYSA-N	147.199	-0.312	30	50	ABEA	
C[C@@H](N)C#N	20177345	UAMZETBJZRERCQ-GSVOUGTGSA-N	70.095	-0.143	30	50	ABEA	in-vitro
N#C[C@H]1CNCCN1C1CC1	22456809	HVIXJTLUHJSOIV-QMMMGPOBSA-N	151.213	-0.054	30	50	ABEA	in-vitro
CC(=O)ON1C[C@H](C)[C@H](N)C1=O	607716990	RUSIWAYZOGAQMN-NJGYIYPDSA-N	172.184	-0.730	30	50	ABEA	
COC(=O)C#CC(=O)OC	1653258	VHILMKFSCRWWIJ-UHFFFAOYSA-N	142.110	-0.664	30	50	ABEA	in-vitro
N[C@@H](CC/C(O)=N/O)C(=O)O	2522574	YVGZXTQJQNXIAU-VKHMYHEASA-N	162.145	-0.476	30	50	ABEA	in-vivo
OCC#Cc1cncnc1	4769963	HASOEWCDBMNTPE-UHFFFAOYSA-N	134.138	-0.180	30	50	ABEA	in-vitro
C#CC[C@@H](N)CC(=O)O	2385797	DWFMCQGMVSIJBN-RXMQYKEDSA-N	127.143	-0.188	30	50	ABEA	
N#C[C@H]1CCN1	83317328	CPFVGUFLDVAAHL-SCSAIBSYSA-N	82.106	-0.128	30	50	ABEA	
CCOC(=O)C(C#N)=NO	242548090	LCFXLZAXGXOXAP-UHFFFAOYSA-N	142.114	-0.097	30	50	ABEA	
C[C@@]1(C#N)CNCCO1	238473150	FOXNTVLALNNVES-ZCFIWIBFSA-N	126.159	-0.112	30	50	ABEA	
N#C[C@@H]1CN[C@H]2CCN1C2	307520032	PGRDXNVNIIUYAI-NKWVEPMBSA-N	137.186	-0.444	30	50	ABEA	
N#CC[n+]1cccc(C(N)=O)c1	401939	JZOBWCCXWNKHNM-UHFFFAOYSA-O	162.172	-0.403	30	50	ABEA	
CCOC(=O)[C@H](C#N)NC(C)=O	2044787	SLIRLABNGAZSHX-LURJTMIESA-N	170.168	-0.422	30	50	ABEA	in-vitro
COC/C(N)=N/O	6792970	UNKQCVYVFHGUTQ-UHFFFAOYSA-N	104.109	-0.621	30	50	ABEA	
O=S1(=O)CCCO1	4521808	FSSPGSAQUIYDCN-UHFFFAOYSA-N	122.145	-0.264	30	50	ABEA	in-vitro
C=CCN1C[C@H](C(N)=O)CC1=O	12138138	DPOUOOUYFYJTOQ-ZCFIWIBFSA-N	168.196	-0.494	30	50	ABEA	
N#Cc1cc2c[nH]c(=N)[nH]c-2nc1=O	521399398	CXIHJCJHBFSZBT-UHFFFAOYSA-N	187.162	-0.446	30	50	ABEA	
C=CCNC(=O)CC(=O)NCC=C	3164168	YTBQUZCUOQOARI-UHFFFAOYSA-N	182.223	-0.019	30	50	ABEA	
COC1(/C(N)=N/O)CCOCC1	159144861	LPRSOJGZWWRSQG-UHFFFAOYSA-N	174.200	-0.072	30	50	ABEA	
Cn1cnc(N)c1C#N	1581334	MUCJLNAYMQWOJK-UHFFFAOYSA-N	122.131	-0.126	30	50	ABEA	in-vitro
COC1(C#N)CNC1	219137450	ZJESPLCFVLWTEF-UHFFFAOYSA-N	112.132	-0.502	30	50	ABEA	
CC[C@H](N)C(=O)NO	4775651	TYTVEXBKMJEECD-VKHMYHEASA-N	118.136	-0.771	30	50	ABEA	in-vitro
O=S1(=O)C=CCO1	34781165	KLLQVNFCMHPYGL-UHFFFAOYSA-N	120.129	-0.140	30	50	ABEA	in-vitro
C#CC1(O)CCN([C@H](C)C(=O)O)CC1	606273579	MZWCBJIMOOUWAP-MRVPVSSYSA-N	197.234	-0.080	30	50	ABEA	
N/C(CC(=O)N1CCCC1)=N\O	4322431	ISUFAXRPGSQHIC-UHFFFAOYSA-N	171.200	-0.255	30	50	ABEA	
N#Cc1ccnc(N)n1	39053313	KOTOJHBUFJPGEG-UHFFFAOYSA-N	120.115	-0.070	30	50	ABEA	
C1OC[C@H]2O[C@H]12	100004776	AIUTZIYTEUMXGG-QWWZWVQMSA-N	86.090	-0.216	30	50	ABEA	in-vitro
C#CCN1CCOCC1	19205412	OKDZHAQIKCVKFE-UHFFFAOYSA-N	125.171	-0.048	30	50	ABEA	in-vitro
C#CCO[S@](C)(=O)=S	199489972	YBOQOUQQSZCWJK-QMMMGPOBSA-N	150.224	-0.073	30	50	ABEA	
N#C[C@@]1(C(=O)O)CCNC1	238675826	DNOCOYAIVTZNLH-LURJTMIESA-N	140.142	-0.426	30	50	ABEA	
C#CC1(N)COCCOC1	885228788	RBPGPSPKVWLUKS-UHFFFAOYSA-N	141.170	-0.636	30	50	ABEA	
N#CCC(=O)ON1C(=O)CCC1=O	2569811	OZLIBRFWDOSHRS-UHFFFAOYSA-N	182.135	-0.493	30	50	ABEA	
C[S+](C)CC(=O)O	4096094	PSBDWGZCVUAZQS-UHFFFAOYSA-O	121.181	-0.051	30	50	ABEA	in-vitro
CCc1nc(/C(N)=N\O)no1	5019001	VLGPAIFKLCTJBX-UHFFFAOYSA-N	156.145	-0.274	30	50	ABEA	
NC(N)=NN1CCSCC1	6691885	MYRPVDAPPJABCQ-UHFFFAOYSA-N	160.246	-0.776	30	50	ABEA	
CN(C)S(=O)(=O)C1(C=O)CC1	259728637	MMMPBZXALYNYQJ-UHFFFAOYSA-N	177.225	-0.391	30	50	ABEA	
C#CCN1CCCS(=O)(=O)CC1	225798829	AYAVALPNGNDONI-UHFFFAOYSA-N	187.264	-0.260	30	50	ABEA	
C1OC[C@@H]2O[C@@H]2CO1	38292304	XYYAFYBVUUMOTF-SYDPRGILSA-N	116.116	-0.242	30	50	ABEA	
CC(=O)ON(C)C(C)=O	393059	ALQCCXRUNHSSRZ-UHFFFAOYSA-N	131.131	-0.057	30	50	ABEA	
C#C[C@H](O)C(=O)OCC	12955464	GDWLVFKOPXSIAE-YFKPBYRVSA-N	128.127	-0.456	30	50	ABEA	in-vitro
CN1C[C@H](C(=O)NCC#N)CC1=O	306213787	XTGRJWUNPAADPM-ZCFIWIBFSA-N	181.195	-0.896	30	50	ABEA	
C(COC[C@@H]1CO1)OC[C@H]1CO1	13658503	AOBIOSPNXBMOAT-OCAPTIKFSA-N	174.196	-0.183	30	50	ABEA	
N#CCC(N)=O	1504306	DGJMPUGMZIKDRO-UHFFFAOYSA-N	84.078	-0.615	30	50	ABEA	in-vitro
C=CCN=C1NCC(O)CN1	521396865	XOLJUUHAQWHGMQ-UHFFFAOYSA-N	155.201	-0.918	30	50	ABEA	
CN1C[C@@H](O)C2=CC(=O)C(=O)C=C21	1600115	RPHLQSHHTJORHI-SECBINFHSA-N	179.175	-0.745	30	50	ABEA	endogenous,in-man
C=CCNC(=O)C(=O)NCC=C	1679593	XSYROVOMEUABKH-UHFFFAOYSA-N	168.196	-0.409	30	50	ABEA	
CC(C)N(CC#CCO)CCO	1710095	JNBBTBZJALNKHH-UHFFFAOYSA-N	171.240	-0.315	30	50	ABEA	
N#Cc1ccc2c(c1)COB2O	195151041	DGIOKAFHCWJCKM-UHFFFAOYSA-N	158.953	-0.224	30	50	ABEA	in-vitro
C=CCN1CC(=O)NC1=O	2512237	KPDTTZWHFZUVCL-UHFFFAOYSA-N	140.142	-0.276	30	50	ABEA	in-vitro
N#Cc1cn2ncnc2nc1N	8559542	LCDRZWPFFGXXGE-UHFFFAOYSA-N	160.140	-0.422	30	50	ABEA	
COCCCNC(=O)NC(=O)CC#N	71774333	MAPPVBZYSVJWNM-UHFFFAOYSA-N	199.210	-0.238	30	50	ABEA	
C[C@H]1COS(=O)(=O)O1	100055529	OQXNUCOGMMHHNA-VKHMYHEASA-N	138.144	-0.334	30	50	ABEA	in-vitro
C/C(N)=N/CCC[C@H](N)C(=O)O	1886324	UYZFAUAYFLEHRC-LURJTMIESA-N	173.216	-0.444	30	50	ABEA	in-vivo
O=C(O)C[n+]1cccc(O)c1	33961433	NFZXRSGTNAKQIT-UHFFFAOYSA-O	154.145	-0.236	30	50	ABEA	
C#CCSC[C@H](N)C(=O)O	2388368	JAKVEOCMEMGHGB-YFKPBYRVSA-N	159.210	-0.235	30	50	ABEA	in-vitro
C#CCN1CCS(=O)(=O)C[C@H]1C	218969890	VAGNEMLNRVRRIP-MRVPVSSYSA-N	187.264	-0.262	30	50	ABEA	
O=C(NO)c1ccc(C(=O)NO)cc1	4809443	YAJCYOUHZABXFT-UHFFFAOYSA-N	196.162	-0.075	30	50	ABEA	in-vitro
CCOC(=O)/C(C#N)=N/O	6783737	LCFXLZAXGXOXAP-QPJJXVBHSA-N	142.114	-0.097	30	50	ABEA	
C[N@+]12CCC[C@H]1CNC(=O)C2	257356474	IGUKAURFQKXGPG-OIBJUYFYSA-O	155.221	-0.275	30	50	ABEA	
O=S1(=O)OCCCO1	1606676	OQYOVYWFXHQYOP-UHFFFAOYSA-N	138.144	-0.332	30	50	ABEA	
COC(=O)C[N+](=O)[O-]	1733869	ALBSWLMUHHZLLR-UHFFFAOYSA-N	119.076	-0.564	30	50	ABEA	
C[C@@]1(C#N)Cn2nc([N+](=O)[O-])nc2O1	4947562	PHIVGWNCXKBLCJ-ZCFIWIBFSA-N	195.138	-0.139	30	50	ABEA	
N#Cc1c[nH]c(CN)nc1=N	1857778199	NALAJHLNBVODRS-UHFFFAOYSA-N	149.157	-0.780	30	50	ABEA	
C#CCOC(N)=O	1604348	QVCOXWYMPCBIMH-UHFFFAOYSA-N	99.089	-0.285	30	50	ABEA	in-vitro
N#Cc1ccnnc1N	34213306	CKCPKMCDMNLLQQ-UHFFFAOYSA-N	120.115	-0.070	30	50	ABEA	in-vitro
N#Cc1ccc[n+](CCC(N)=O)c1	393985	KTOCNDILZXHQKS-UHFFFAOYSA-O	176.199	-0.279	30	50	ABEA	
CNCC#N	19264728	PVVRRUUMHFWFQV-UHFFFAOYSA-N	70.095	-0.271	30	50	ABEA	in-vitro
NC(=S)N[C@H]1CC[S@@+](=O)(O)C1	409415621	UDMISLITJRKGOW-BYPYZUCNSA-P	195.289	-0.436	30	50	ABEA	
N/C(Cc1nnc[nH]1)=N\[C@@H]1CCNC1	170619034	MDQHNLLSUYCCDD-ZCFIWIBFSA-N	194.242	-0.934	30	50	ABEA	
CC[C@@H](N)C(=O)NO	5420206	TYTVEXBKMJEECD-GSVOUGTGSA-N	118.136	-0.771	30	50	ABEA	in-vitro
N#Cc1nc[nH]c1N	8628646	XEPBRDBFOSKYCF-UHFFFAOYSA-N	108.104	-0.136	30	50	ABEA	in-vitro
N#CCC(=O)OC[C@@H]1CO1	139731765	HPYYBXUYNGCWGQ-YFKPBYRVSA-N	141.126	-0.158	30	50	ABEA	
N#CCCN	1530259	AGSPXMVUFBBBMO-UHFFFAOYSA-N	70.095	-0.141	30	50	ABEA	endogenous,in-man
CS(=O)(=O)c1ncc(C#N)cn1	75576208	SAZRYISVTJYEBH-UHFFFAOYSA-N	183.192	-0.248	30	50	ABEA	
C#CCOC(=O)C(C)(CO)CO	86003197	RJGDJCXFZLEVMD-UHFFFAOYSA-N	172.180	-0.846	30	50	ABEA	
C=CCNS(C)(=O)=O	3165201	TYVZEADQWCCODY-UHFFFAOYSA-N	135.188	-0.278	30	50	ABEA	in-vitro
C#C[C@@H](C)N	38462344	ZZRMYOZQUCUWFT-SCSAIBSYSA-N	69.107	-0.033	30	50	ABEA	in-vitro
C=C1[C@H](C(=O)O)[C@H]1C(=O)O	160346	XZVHROKAQFFOCA-IMJSIDKUSA-N	142.110	-0.042	30	50	ABEA	
N/C(=N\O)c1ncon1	5670167	MYJHYGFHDJISCG-UHFFFAOYSA-N	128.091	-0.836	30	50	ABEA	
N#Cc1nccnc1N1CCNCC1	2568777	WPPOBKHQDPIZPS-UHFFFAOYSA-N	189.222	-0.242	30	50	ABEA	
N#C[C@H]1CCS(=O)(=O)C1	5010656	CHNZCZASRHSRAC-RXMQYKEDSA-N	145.183	-0.055	30	50	ABEA	in-vitro
C#CC(=O)N1CC[C@@H](OC)C1	306471624	ZQTISPQOYDLWKQ-SSDOTTSWSA-N	153.181	-0.133	30	50	ABEA	
O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1O	18170111	PPVGNPSAUJFBJY-FSIIMWSLSA-N	181.147	-0.686	30	50	ABEA	
CNC(=O)ON1C(=O)CCC1=O	2570012	XMNGSPOWUCNRMO-UHFFFAOYSA-N	172.140	-0.594	30	50	ABEA	in-vitro
COC(=O)[C@@]12COCC[C@H]1O2	2325904042	JUUGERFXNBPITC-IYSWYEEDSA-N	158.153	-0.283	30	50	ABEA	
OCCOCCOCCS	22058165	KXSLUQUKENLMJW-UHFFFAOYSA-N	166.242	-0.058	30	50	ABEA	
CCOC(=O)C(C=O)C=O	39642481	HMFLBGNCDZYITR-UHFFFAOYSA-N	144.126	-0.437	30	50	ABEA	
COC(=O)[C@@H](C#N)C(C)=O	100162788	RJEUAEFRQVZQJY-YFKPBYRVSA-N	141.126	-0.112	30	50	ABEA	in-vitro
COC(=O)[C@]12COCC[C@H]1O2	2325904043	JUUGERFXNBPITC-VDTYLAMSSA-N	158.153	-0.283	30	50	ABEA	
CC(C)(C)[C@@H](N)C(=O)NO	156232785	DJJLOGJZDJEWQU-BYPYZUCNSA-N	146.190	-0.135	30	50	ABEA	
C#C[C@]1(O)C[C@@H](C(=O)O)C1	1857782907	AZDZXJAQPZWEFR-IAQIWYKVSA-N	140.138	-0.155	30	50	ABEA	
C[C@H]1O[C@H]1P(=O)(O)O	1722376	YMDXZJFXQJVXBF-GBXIJSLDSA-N	138.059	-0.091	30	50	ABEA	biogenic,in-man
Cn1ncc(N)c1C#N	75847251	DKIXJJWMOCKVJG-UHFFFAOYSA-N	122.131	-0.126	30	50	ABEA	in-vitro
CC#CC(=O)NC[C@@H]1CCN(C)C1=O	1875367020	LMWXRWQLLLFAES-QMMMGPOBSA-N	194.234	-0.396	30	50	ABEA	
N#Cc1c(N)n[nH]c1N	34246964	UKASYLSHAZSEEV-UHFFFAOYSA-N	123.119	-0.554	30	50	ABEA	
CC(=O)C[n+]1cccc(C(N)=O)c1	3091394	GYTUGMGFCOIALK-UHFFFAOYSA-O	179.199	-0.338	30	50	ABEA	
O=C[C@@H]1CS(=O)(=O)CCC1=O	725344352	UMWPTOXPQZYGIB-RXMQYKEDSA-N	176.193	-0.811	30	50	ABEA	
N#Cc1ccc2c(c1)B(O)OC2	201310335	BVHJQLCNDBJUEC-UHFFFAOYSA-N	158.953	-0.224	30	50	ABEA	in-vitro
C/C=C/C1=C(CO)[C@H](O)[C@@H]2O[C@H]2[C@@H]1O	2332918486	QVUUTMGAHHMHQA-VTLUXTFQSA-N	198.218	-0.646	30	50	ABEA	
C#CCOCCOCCN	74495643	GVHLQHHQXWSDDM-UHFFFAOYSA-N	143.186	-0.389	30	50	ABEA	in-vitro
COC(=O)[C@H](C#N)C(C)=O	100162786	RJEUAEFRQVZQJY-RXMQYKEDSA-N	141.126	-0.112	30	50	ABEA	in-vitro
C[N@+]12CCC[C@@H]1CNC(=O)C2	257356473	IGUKAURFQKXGPG-GMSGAONNSA-O	155.221	-0.275	30	50	ABEA	
CO[C@@H](C)/C(N)=N/O	43516566	UGLCZPYLTOBSCK-VKHMYHEASA-N	118.136	-0.232	30	50	ABEA	in-vitro
CCOC(=O)[C@H](N)C#N	20064543	JYGRVMQGWVVHJE-SCSAIBSYSA-N	128.131	-0.600	30	50	ABEA	in-vitro
C#C[C@@H](N)CCC(=O)O	2565939	BJNIHWSOVCDBHS-RXMQYKEDSA-N	127.143	-0.188	30	50	ABEA	
OCC#CCCCO	34558087	JMFLJGDVVZHUGJ-UHFFFAOYSA-N	114.144	-0.245	30	50	ABEA	
O=C1C=C[C@H]2CO[C@@H]1O2	78169	HITOXZPZGPXYHY-UJURSFKZSA-N	126.111	-0.133	30	50	ABEA	in-vitro
C[N+](C)(C)C[C@@H](O)CC#N	393601	NZDSGBWRZXBCRU-ZETCQYMHSA-N	143.210	-0.033	30	50	ABEA	in-vitro
CC(=O)On1ccccc1=O	44495175	UJUSOQVPBUMWBC-UHFFFAOYSA-N	153.137	-0.177	30	50	ABEA	
CC#CC(=O)N[C@H](C)Cn1cnnc1	1875363194	BAIYYKUJJWSXML-MRVPVSSYSA-N	192.222	-0.194	30	50	ABEA	
C[C@H](O)CC=O	2041096	HSJKGGMUJITCBW-BYPYZUCNSA-N	88.106	-0.044	30	50	ABEA	
NC(N)=NC(=O)c1ccncc1	71773897	HCMIDSSYADDADC-UHFFFAOYSA-N	164.168	-0.505	30	50	ABEA	in-vitro
Cn1cc(C#N)cc(N)c1=O	219199436	PLWSLMSGBRSSBL-UHFFFAOYSA-N	149.153	-0.161	30	50	ABEA	
C/C(=N\C(N)=O)C(=O)O	22205654	RJPHKIMOAYXKJN-QHHAFSJGSA-N	130.103	-0.389	30	50	ABEA	
C=CCOC(=O)C[C@H](N)C(=O)O	71774066	NJVZTIBJVLBLOL-YFKPBYRVSA-N	173.168	-0.482	30	50	ABEA	
C[C@]1(C#N)Cn2nc([N+](=O)[O-])nc2O1	1230206	PHIVGWNCXKBLCJ-LURJTMIESA-N	195.138	-0.139	30	50	ABEA	
C=CCN[C@H]1CCS(=O)(=O)C1	3865800	OYOKNASZLZRFFM-ZETCQYMHSA-N	175.253	-0.051	30	50	ABEA	in-vitro
C[C@H](O)C#C[C@H](C)O	388729	KDOWHHULNTXTNS-WDSKDSINSA-N	114.144	-0.249	30	50	ABEA	
C=CC[S@](=O)C[C@H](N)C(=O)O	1531038	XUHLIQGRKRUKPH-ULHQUTTKSA-N	177.225	-0.667	30	50	ABEA	endogenous,in-man
C#CCn1cc(S(C)(=O)=O)cn1	725250416	FMFCCAYRICWVIT-UHFFFAOYSA-N	184.220	-0.080	30	50	ABEA	
C#C[C@H](O)C(=O)O	5112422	LWNHDEQKHFRYMD-VKHMYHEASA-N	100.073	-0.935	30	50	ABEA	in-vitro
C=CC[C@H](O)CN	34566487	WUCHYGSGPTWIRP-YFKPBYRVSA-N	101.149	-0.118	30	50	ABEA	
C=CCOC(=O)C(=O)OC	71773907	KYSLZKHHCUAVQV-UHFFFAOYSA-N	144.126	-0.111	30	50	ABEA	
COc1nscc1/C=N/NC(=N)N	1875268823	JEKGNJPFFPOSHA-XNWCZRBMSA-N	199.239	-0.031	30	50	ABEA	
C#CC1CNC1	117474648	SOXIPNKHMJEZMN-UHFFFAOYSA-N	81.118	-0.161	30	50	ABEA	
CS(=O)(=O)OC1CC(CN)C1	536954023	MNJVPHWAZRBELZ-UHFFFAOYSA-N	179.241	-0.300	30	50	ABEA	
C[C@H]1O[C@@H]1P(=O)(O)O	1722374	YMDXZJFXQJVXBF-PWNYCUMCSA-N	138.059	-0.091	30	50	ABEA	in-man
C#C[C@]1(C)COCCN1	1857783444	PHEKTPRJZUVJLQ-SSDOTTSWSA-N	125.171	-0.002	30	50	ABEA	
CN1C[C@@H](C#N)CC1=O	39073770	BJKKPDLNTVOVON-RXMQYKEDSA-N	124.143	-0.012	30	50	ABEA	
C#CC[C@H](N)C(=O)OC	34528715	GHQXMDDXHKPECL-YFKPBYRVSA-N	127.143	-0.490	30	50	ABEA	
C#C[C@@]1(O)CCN(C)C1=O	202077776	RKJOSOCBDGSTIJ-SSDOTTSWSA-N	139.154	-0.787	30	50	ABEA	
O=C1C[C@H](O)C=C1CO	206730578	SAXYYSFDXQHLOD-RXMQYKEDSA-N	128.127	-0.761	30	50	ABEA	
C/C=C/C1=C(CO)[C@H](O)[C@@H]2O[C@@H]2[C@@H]1O	2332918487	QVUUTMGAHHMHQA-XLZBTTMSSA-N	198.218	-0.646	30	50	ABEA	
C=CCN1C(=O)CC(=O)NC1=O	3148916	FPCPHLUYAHCAKD-UHFFFAOYSA-N	168.152	-0.359	30	50	ABEA	in-vitro
C[N@@+]12CCC[C@H]1C(=O)NCC2	247637468	FFSFIZDBYQDIQD-XVKPBYJWSA-O	155.221	-0.275	30	50	ABEA	
CS(=O)(=O)C1(C=O)CC1	145290888	IHKURGSAICCFQS-UHFFFAOYSA-N	148.183	-0.238	30	50	ABEA	
N#Cc1c(O)nc(=O)n2c1COCC2	1857780991	CENYRUWBZGZCNB-UHFFFAOYSA-N	193.162	-0.649	30	50	ABEA	
C/C=C\B1OC(=O)CN(C)CC(=O)O1	170161405	PKQGENZEEBZVIL-ARJAWSKDSA-N	196.999	-0.378	30	50	ABEA	
N#Cc1c(CCCN)n[nH]c1N	3886766	AALOEZGCFHDEHM-UHFFFAOYSA-N	165.200	-0.245	30	50	ABEA	
O=C[C@@H](S)CO	5183235	KFXMMDJTEXOROR-GSVOUGTGSA-N	106.146	-0.524	30	50	ABEA	
O=COC[C@@H]1CO1	39251924	CIXFJOIWHPRYJT-SCSAIBSYSA-N	102.089	-0.442	30	50	ABEA	
C#Cc1cn(C)nc1C(N)=O	1857779578	KWRUGKSPJYQSFK-UHFFFAOYSA-N	149.153	-0.500	30	50	ABEA	
N/C(=N\O)N1CCOCC1	16138169	VQTABDIYPJEHBR-UHFFFAOYSA-N	145.162	-0.978	30	50	ABEA	
Cn1c(O)nc(C#N)cc1=O	263615884	FSHCQOVHVFHZPK-UHFFFAOYSA-N	151.125	-0.642	30	50	ABEA	
C#CC[C@H](N)C(=O)O	2046243	DGYHPLMPMRKMPD-BYPYZUCNSA-N	113.116	-0.578	30	50	ABEA	in-vitro
N#CCN	42989589	DFNYGALUNNFWKJ-UHFFFAOYSA-N	56.068	-0.531	30	50	ABEA	in-vitro
CCOC(=O)[C@H]1C=NOC1=O	98095369	XFJOSWQAWIEBRS-SCSAIBSYSA-N	157.125	-0.292	30	50	ABEA	
C1OC[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@H]2O[C@H]12	230459084	DTVSLQZYRWATDV-ORBTUSEBSA-N	154.165	-0.203	30	50	ABEA	
N#CC/C(N)=N\O	15784411	FEFZGUWAYDEBHK-UHFFFAOYSA-N	99.093	-0.354	30	50	ABEA	
N#C[C@@H]1CNCCC1=O	32599213	OSRLEVNOSVHSQN-RXMQYKEDSA-N	124.143	-0.311	30	50	ABEA	in-vitro
C=C[C@H](N)CO	12648236	RKBAYXYCMQLBCZ-BYPYZUCNSA-N	87.122	-0.508	30	50	ABEA	in-vitro
CN1CCC(N)(C#N)CC1	96068500	HUTRESLXFRPBOW-UHFFFAOYSA-N	139.202	-0.067	30	50	ABEA	
C#CCC(C(=O)OC)C(=O)OC	391906	PWQAXFWWMXTVFT-UHFFFAOYSA-N	170.164	-0.028	30	50	ABEA	
COC(=O)[C@]12COCC[C@@H]1O2	2325904041	JUUGERFXNBPITC-FSPLSTOPSA-N	158.153	-0.283	30	50	ABEA	
C1O[C@@H]1[C@H]1CO1	12359938	ZFIVKAOQEXOYFY-ZXZARUISSA-N	86.090	-0.216	30	50	ABEA	in-man
CC1(C)[C@]2(C#N)C(=O)NC(=O)[C@@]12C#N	100216661	FOMVWDRGKOOUGP-IUCAKERBSA-N	189.174	-0.297	30	50	ABEA	
CC#CC[C@H](N)C(=O)O	1721174	VDWGCMRALYSYJV-YFKPBYRVSA-N	127.143	-0.188	30	50	ABEA	in-vitro
Cn1ncc(C#N)c1S(C)(=O)=O	260710289	JNUPHRNWHXXKEE-UHFFFAOYSA-N	185.208	-0.305	30	50	ABEA	
C=C[C@@H](O)CO	2040447	ITMIAZBRRZANGB-SCSAIBSYSA-N	88.106	-0.474	30	50	ABEA	in-vitro
CN1CC(=O)OB(C2CC2)OC(=O)C1	169982952	LLXFTRDFBQZFSN-UHFFFAOYSA-N	196.999	-0.330	30	50	ABEA	
C[C@@H]1O[C@@H]1P(=O)(O)O	1530427	YMDXZJFXQJVXBF-STHAYSLISA-N	138.059	-0.091	30	50	ABEA	fda,metabolite
CCOS(C)(=O)=O	1634140	PLUBXMRUUVWRLT-UHFFFAOYSA-N	124.161	-0.018	30	50	ABEA	in-vitro
C#CCC[C@H](N)C(=O)O	13352537	SCGJGNWMYSYORS-YFKPBYRVSA-N	127.143	-0.188	30	50	ABEA	in-vitro
C#C[C@H](C)N	38462343	ZZRMYOZQUCUWFT-BYPYZUCNSA-N	69.107	-0.033	30	50	ABEA	in-vitro
O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1O	17969824	PPVGNPSAUJFBJY-GUCUJZIJSA-N	181.147	-0.686	30	50	ABEA	
CC12CN3CN(C1)CC(C)(C3)C2=NN	19318873	DLKJELWLPBKHMT-UHFFFAOYSA-N	194.282	-0.084	30	50	ABEA	
COCC=O	2522757	YSEFYOVWKJXNCH-UHFFFAOYSA-N	74.079	-0.168	30	50	ABEA	
COC(=O)C#CCO	1566051	SYPLUFBJMSFMTN-UHFFFAOYSA-N	114.100	-0.845	30	50	ABEA	
N/C(CCO)=N\O	6373467	GBWDQWAJGWNKHQ-UHFFFAOYSA-N	104.109	-0.885	30	50	ABEA	in-vitro
N[C@H](CCS)C(=O)O	895703	FFFHZYDWPBMWHY-GSVOUGTGSA-N	135.188	-0.282	30	50	ABEA	endogenous,world
CN(C)c1nc(N)nc(CC#N)n1	8264148	MOVYTPJXZBDDBN-UHFFFAOYSA-N	178.199	-0.414	30	50	ABEA	in-vitro
N#C[C@]1(C(=O)O)CCNC1	238648574	DNOCOYAIVTZNLH-ZCFIWIBFSA-N	140.142	-0.426	30	50	ABEA	
COS(C)(=O)=O	3861020	MBABOKRGFJTBAE-UHFFFAOYSA-N	110.134	-0.408	30	50	ABEA	in-vitro
CNS(=O)(=O)C1(C=O)CC1	642885406	IJBAFTXSNXXFCV-UHFFFAOYSA-N	163.198	-0.733	30	50	ABEA	
C=CC[C@@H](O)CN	34566489	WUCHYGSGPTWIRP-RXMQYKEDSA-N	101.149	-0.118	30	50	ABEA	
N#CC1(F)CNC1	260989502	PQQJQYCMNWSTSA-UHFFFAOYSA-N	100.096	-0.179	30	50	ABEA	
O=C(O)C(=O)CS	3869277	OJOLFAIGOXZBCI-UHFFFAOYSA-N	120.129	-0.430	30	50	ABEA	endogenous,in-man
CC(=O)C1=C(C)Nc2nnnn2C1	225513413	OCRFNVQNVZCITG-UHFFFAOYSA-N	179.183	-0.038	30	50	ABEA	in-vitro
N#CC12C3C4C1C1C2C3C41N	1857781145	OJWSZSNUFSSHHS-UHFFFAOYSA-N	144.177	-0.041	30	50	ABEA	
C/C=C/C1=C(CO)[C@H](O)[C@@H]2O[C@@H]2[C@H]1O	2332918485	QVUUTMGAHHMHQA-UEWMQIAISA-N	198.218	-0.646	30	50	ABEA	
N#Cc1nc(N)c(N)nc1C#N	2556818	FTHBTDDIVWLRLP-UHFFFAOYSA-N	160.140	-0.616	30	50	ABEA	in-vitro
N#C[C@@H]1CNCCN1C1CC1	22578931	HVIXJTLUHJSOIV-MRVPVSSYSA-N	151.213	-0.054	30	50	ABEA	in-vitro
N=C(N)SCC/N=C/NN	225651834	GHTRJWSECVABQX-UHFFFAOYSA-N	161.234	-0.895	30	50	ABEA	
CN(C)C=NC(N)=S	254628327	OYLKAJRZGTZKKB-UHFFFAOYSA-N	131.204	-0.180	30	50	ABEA	in-vitro
N/C(=N/O)c1ccc[n+]([O-])c1	5248884	QRGUYOXSVWPAGG-UHFFFAOYSA-N	153.141	-0.586	30	50	ABEA	
CCNC1=C(C(=O)OCC)C(=O)CO1	408482	UMYWUSVBQMNKAM-UHFFFAOYSA-N	199.206	-0.030	30	50	ABEA	
Cn1cnc(C#N)c1N	39073618	ASXOWXJOPXMTKT-UHFFFAOYSA-N	122.131	-0.126	30	50	ABEA	in-vitro
COCCn1cc(C#N)c(N)n1	117966560	KHHMRTYUGKBBJQ-UHFFFAOYSA-N	166.184	-0.017	30	50	ABEA	
O=COC[C@H]1CO1	39251923	CIXFJOIWHPRYJT-BYPYZUCNSA-N	102.089	-0.442	30	50	ABEA	
CC(=O)N1C[C@@H]2O[C@@H]2C1	253182464	IKWPGVGGCWKMDB-OLQVQODUSA-N	127.143	-0.384	30	50	ABEA	
Cn1cc(C(=O)NCC#N)ccc1=O	1611113959	UXYSTDGPFOGRKS-UHFFFAOYSA-N	191.190	-0.361	30	50	ABEA	
NC(=O)C[n+]1cccc(F)c1	3091391	FNJMFOMFIRYCRP-UHFFFAOYSA-O	155.152	-0.402	30	50	ABEA	
OC[C@H](O)CS	1481880	PJUIMOJAAPLTRJ-VKHMYHEASA-N	108.162	-0.731	30	50	ABEA	in-man
N#CCC(=O)N1CCOCC1	143700	AUZPMUJGZZSMCP-UHFFFAOYSA-N	154.169	-0.241	30	50	ABEA	
O=C(O)C#CC(=O)O	901687	YTIVTFGABIZHHX-UHFFFAOYSA-N	114.056	-0.841	30	50	ABEA	in-vitro
N#CC[S@](=O)c1nc(N)n[nH]1	1738810638	MEYCNUQOVYCVPK-NSHDSACASA-N	171.185	-0.982	30	50	ABEA	
CC(=O)c1ccc[n+](CC(N)=O)c1	3091390	NCJHMMWQGSIDIF-UHFFFAOYSA-O	179.199	-0.338	30	50	ABEA	
C=CC(=O)N1CCO[C@@H](C#N)C1	86655590	HTCIWBQVXWTLNK-ZETCQYMHSA-N	166.180	-0.077	30	50	ABEA	
C[C@H](O)C=O	895226	BSABBBMNWQWLLU-VKHMYHEASA-N	74.079	-0.434	30	50	ABEA	endogenous,in-man
C[C@@H]1COS(=O)(=O)O1	100055528	OQXNUCOGMMHHNA-GSVOUGTGSA-N	138.144	-0.334	30	50	ABEA	in-vitro
N#Cc1ccc(NC[C@H](O)CO)cn1	122640834	UXHIAYNSCJLWGZ-VIFPVBQESA-N	193.206	-0.282	30	50	ABEA	
N#Cc1cnc(O)[nH]c1=O	16356	HAUXRJCZDHHADG-UHFFFAOYSA-N	137.098	-0.653	30	50	ABEA	in-vitro
C#CCOCCOCCOCCO	95761659	CXJWUJYYDLYCCQ-UHFFFAOYSA-N	188.223	-0.338	30	50	ABEA	
C#C[C@@H]1COC(=O)N1	91692462	DLZMXGHLIAPYCI-SCSAIBSYSA-N	111.100	-0.272	30	50	ABEA	in-vitro
C#CCOS(C)(=O)=O	1737475	OWAHJGWVERXJMI-UHFFFAOYSA-N	134.156	-0.404	30	50	ABEA	in-vitro
O=C1C/C(=N\O)CCN1	144086705	SXTJBEHEIBAQIX-DAXSKMNVSA-N	128.131	-0.273	30	50	ABEA	
C#CCOCCO	2144162	GHGCQQRMJCSIBQ-UHFFFAOYSA-N	100.117	-0.372	30	50	ABEA	in-vitro
Cn1cnc(CC#N)n1	201353263	FYSZHICVIHIJDF-UHFFFAOYSA-N	122.131	-0.119	30	50	ABEA	
C[C@@H](O)C#C[C@@H](C)O	388728	KDOWHHULNTXTNS-PHDIDXHHSA-N	114.144	-0.249	30	50	ABEA	
O=[S+]1(O)C[C@@H]2NC(=S)N[C@H]2C1	334157937	UUNSRGJTOIZMHA-IMJSIDKUSA-P	193.273	-0.813	30	50	ABEA	
C=CCNc1cc(=O)[nH]c(=O)n1C	2532357	QYLCSUNTSHQJBT-UHFFFAOYSA-N	181.195	-0.329	30	50	ABEA	
CC(=O)N(O)CCCP(=O)(O)O	3923871	PKMNDDZSIHLLLI-UHFFFAOYSA-N	197.127	-0.208	30	50	ABEA	biogenic,in-vitro
N#Cc1ccc(N)nn1	40448547	SEQONPDVLWRZSU-UHFFFAOYSA-N	120.115	-0.070	30	50	ABEA	in-vitro
CCOC(=O)[C@H](C)OS(C)(=O)=O	2596999	LONGCUIECIAYIP-YFKPBYRVSA-N	196.224	-0.086	30	50	ABEA	in-vitro
O=C1C=C[C@H]2CO[C@H]1O2	100016375	HITOXZPZGPXYHY-NJGYIYPDSA-N	126.111	-0.133	30	50	ABEA	in-vitro
O=C1C[C@H](C[C@@H]2CO2)N1	1775954953	ACBLIGAUAYDXTJ-CRCLSJGQSA-N	127.143	-0.336	30	50	ABEA	
C#CC(N)=O	1604909	HCJTYESURSHXNB-UHFFFAOYSA-N	69.063	-0.895	30	50	ABEA	in-vitro
C/C(CS(C)(=O)=O)=N/O	100757614	JETAEKNSVXRJPT-PLNGDYQASA-N	151.187	-0.119	30	50	ABEA	
N#C[C@@H]1CCOC[C@H]1S(N)(=O)=O	958530021	FFWRSPZYXLVXDS-NTSWFWBYSA-N	190.224	-0.796	30	50	ABEA	
OCCCOC[C@@H]1CO1	138654692	GVBRFUJHRRZUHG-ZCFIWIBFSA-N	132.159	-0.216	30	50	ABEA	
NC/C(O)=N/O	40575608	VDBCTDQYMZSQFQ-UHFFFAOYSA-N	90.082	-0.709	30	50	ABEA	biogenic,in-vitro
COC(=O)C#C[C@H](O)OC	201058972	IUXCTOQWGRNCKJ-RXMQYKEDSA-N	144.126	-0.872	30	50	ABEA	
CNCCOS(C)(=O)=O	146222270	GWSPYRJSKCWHSW-UHFFFAOYSA-N	153.203	-0.818	30	50	ABEA	
C=CC(=O)N1CCOC[C@H]1C#N	606248299	VEBRXWWPQNGQMY-SSDOTTSWSA-N	166.180	-0.077	30	50	ABEA	
OCCS	8216595	DGVVWUTYPXICAM-UHFFFAOYSA-N	78.136	-0.092	30	50	ABEA	in-vivo
COS(=O)OC	3860877	BDUPRNVPXOHWIL-UHFFFAOYSA-N	110.134	-0.142	30	50	ABEA	in-vitro
C#CC1(F)CNC1	156382941	VKFVNORDYUVACW-UHFFFAOYSA-N	99.108	-0.069	30	50	ABEA	
O=C1C[C@@H](C[C@H]2CO2)N1	1775954955	ACBLIGAUAYDXTJ-UHNVWZDZSA-N	127.143	-0.336	30	50	ABEA	
C[C@H](/C(N)=N/O)N1CCOCC1	33414680	GUECITOLQOMADB-ZCFIWIBFSA-N	173.216	-0.547	30	50	ABEA	in-vitro
CC1(C)[C@@]2(C#N)C(=O)NC(=O)[C@]12C#N	100216659	FOMVWDRGKOOUGP-RKDXNWHRSA-N	189.174	-0.297	30	50	ABEA	
OCCC#CCN1CCOCC1	19938815	UXIBWUJUNQVDOE-UHFFFAOYSA-N	169.224	-0.296	30	50	ABEA	in-vitro
CS(=O)(=O)N/N=C/c1cccnc1	436676	YAINSJRCPWACDX-RMKNXTFCSA-N	199.235	-0.035	30	50	ABEA	
CCOC(=O)C/C(N)=N/O	15937660	WJDYAEIVFPVODA-UHFFFAOYSA-N	146.146	-0.314	30	50	ABEA	in-vitro
CC(=O)N[C@H](CS)C(=O)O	388237	PWKSKIMOESPYIA-SCSAIBSYSA-N	163.198	-0.495	30	50	ABEA	endogenous,in-man
O=CCCc1nc[nH]n1	140563676	WEBWYJJPXSOVEO-UHFFFAOYSA-N	125.131	-0.064	30	50	ABEA	
N#CCC(=O)NCCO	2170505	JBFRGXRQXZOZTA-UHFFFAOYSA-N	128.131	-0.991	30	50	ABEA	in-vitro
NCCCNCCS	4097420	YHPLKWQJMAYFCN-UHFFFAOYSA-N	134.248	-0.145	30	50	ABEA	in-vitro
N#Cc1cc(N)[nH]n1	39118285	CLPXHJRACWYTNN-UHFFFAOYSA-N	108.104	-0.136	30	50	ABEA	in-vitro
CC(C)N/C=C1/C(=O)CNC1=O	100833103	QNTOASCTZCHTBP-UTCJRWHESA-N	168.196	-0.433	30	50	ABEA	
CC#CC(=O)N[C@H](CC(N)=O)C1CC1	1875363101	NCLYCJNXCCBMPT-MRVPVSSYSA-N	194.234	-0.220	30	50	ABEA	
C#CC[C@H](NC(C)=O)C(=O)O	402661	UKVVXALGBMOHKE-LURJTMIESA-N	155.153	-0.401	30	50	ABEA	biogenic
COC(C=O)OC	2504701	OGFKTAMJLKHRAZ-UHFFFAOYSA-N	104.105	-0.196	30	50	ABEA	in-vitro
C#C[C@@H](O)C(=O)OCC	2556928	GDWLVFKOPXSIAE-RXMQYKEDSA-N	128.127	-0.456	30	50	ABEA	in-vitro
O=c1nc(/C=N/O)cc[nH]1	17316400	XBWGLAJSRHRQSF-XVNBXDOJSA-N	139.114	-0.422	30	50	ABEA	in-vitro
Nc1scc[n+]1CC(=O)O	2900800	UGZFQKKKGOPZMG-UHFFFAOYSA-O	159.190	-0.298	30	50	ABEA	
O=S(=O)(O)CCS	3831040	ZNEWHQLOPFWXOF-UHFFFAOYSA-N	142.201	-0.196	30	50	ABEA	endogenous,fda
Cn1ncc(C#N)c1N	169364	MZFBWODPTSTYAI-UHFFFAOYSA-N	122.131	-0.126	30	50	ABEA	in-vitro
CC(=O)NO	4658603	RRUDCFGSUDOHDG-UHFFFAOYSA-N	75.067	-0.488	30	50	ABEA	fda
O=C1C(O)=C(O)C(=O)C(O)=C1O	1665742	DGQOCLATAPFASR-UHFFFAOYSA-N	172.092	-0.207	30	50	ABEA	biogenic,in-man
CC#CC(=O)N[C@H]1C=CS(=O)(=O)C1	1179755950	FESWSJLXDFARES-ZETCQYMHSA-N	199.231	-0.563	30	50	ABEA	
N#Cc1nonc1N	1063089	SJAYVHFNURJLAG-UHFFFAOYSA-N	110.076	-0.477	30	50	ABEA	in-vitro
COC(=O)[C@]1(C=O)CCCO1	231176381	FJCVAWLDPYRGCE-SSDOTTSWSA-N	158.153	-0.093	30	50	ABEA	
C#CCN1CCS(=O)(=O)CC1	19851824	CZBZIZOYSYHBNM-UHFFFAOYSA-N	173.237	-0.650	30	50	ABEA	in-vitro
C=C[C@H](O)CO	2040446	ITMIAZBRRZANGB-BYPYZUCNSA-N	88.106	-0.474	30	50	ABEA	in-vitro
N#C[C@@H]1CNCCO1	34732645	HAASCECTXNYFCI-RXMQYKEDSA-N	112.132	-0.502	30	50	ABEA	in-vitro
CCOC(=O)N[C@@H](C#N)C(=O)OC	44123893	SUOBUSPPXQGNHL-YFKPBYRVSA-N	186.167	-0.202	30	50	ABEA	
COC(=O)C#N	95793150	OBWFJXLKRAFEDI-UHFFFAOYSA-N	85.062	-0.317	30	50	ABEA	in-vitro
C=C(CO)C(=O)OC	36455542	RFUCOAQWQVDBEU-UHFFFAOYSA-N	116.116	-0.292	30	50	ABEA	in-vitro
C=CC(=O)N1CCOC[C@@H]1C#N	606248306	VEBRXWWPQNGQMY-ZETCQYMHSA-N	166.180	-0.077	30	50	ABEA	
C[S+](C)CC[C@@H](N)C(=O)O	4096305	YDBYJHTYSHBBAU-RXMQYKEDSA-O	164.250	-0.334	30	50	ABEA	endogenous,in-man
O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1O	18279835	PPVGNPSAUJFBJY-JGWLITMVSA-N	181.147	-0.686	30	50	ABEA	
C=CCNC(=O)/C=C/C(=O)O	1714296	SZYZSIWKJQRNIE-ONEGZZNKSA-N	155.153	-0.071	30	50	ABEA	
Nc1cccc[n+]1CC(=O)O	1782887	YYIQIZYEPWPVKD-UHFFFAOYSA-O	153.161	-0.359	30	50	ABEA	
COCCOS(C)(=O)=O	2581642	BCKAHDGFNHDQST-UHFFFAOYSA-N	154.187	-0.391	30	50	ABEA	in-vitro
O=CCN1CCOCC1	19737043	KKOPYUKQPCQGEM-UHFFFAOYSA-N	129.159	-0.483	30	50	ABEA	
Cc1cc[n+](CC(N)=O)cc1	2026411	MDRIXWVGOZUZMW-UHFFFAOYSA-O	151.189	-0.232	30	50	ABEA	
N/C(=N\O)c1cnccn1	4270085	QZHJCRJEMIFNNB-UHFFFAOYSA-N	138.130	-0.429	30	50	ABEA	in-vitro
C=CCNC(=O)NCN1CCOCC1	31648194	LSTAOXAJFDFKFP-UHFFFAOYSA-N	199.254	-0.239	30	50	ABEA	
CC(=O)NCC#N	1610226	LHWCUMYXUCPQSZ-UHFFFAOYSA-N	98.105	-0.354	30	50	ABEA	
C#CCN1CCN(CCOC)CC1	669372380	OYLQIABZAJZKDH-UHFFFAOYSA-N	182.267	-0.116	30	50	ABEA	
CC(C)S(=O)(=O)C/C(N)=N/O	4696995	LNOPIUAQISRISI-UHFFFAOYSA-N	180.229	-0.444	30	50	ABEA	
C=CCNC(=S)NN	1701820	CZLPCLANGIXFIE-UHFFFAOYSA-N	131.204	-0.490	30	50	ABEA	in-vitro
C1OC[C@H]2O[C@@H]12	1734902	AIUTZIYTEUMXGG-ZXZARUISSA-N	86.090	-0.216	30	50	ABEA	in-vitro
C#CCOCCOCCO	2510319	HUSDTFBXUYBZJD-UHFFFAOYSA-N	144.170	-0.355	30	50	ABEA	
C=CCNC(=N)N	1652057	WUEZQZHHXYEAQM-UHFFFAOYSA-N	99.137	-0.345	30	50	ABEA	
C#CCC1(O)COC1	74938387	NUVJUOZKDXUTIN-UHFFFAOYSA-N	112.128	-0.229	30	50	ABEA	in-vitro
C/C(N)=C1/C(=O)COC1=O	101922113	LAWVAFWVVRDJRM-HWKANZROSA-N	141.126	-0.655	30	50	ABEA	
CN(C)C=[N+](C)C	25695476	NSPYNFGENNBEKB-UHFFFAOYSA-N	101.173	-0.152	30	50	ABEA	
Cn1cc(CC#N)nn1	204385571	AHTBGEZPKPRECN-UHFFFAOYSA-N	122.131	-0.119	30	50	ABEA	
O=CCCC[C@@H](O)C=O	2040976	WWMIMRADNBGDHP-ZCFIWIBFSA-N	130.143	-0.085	30	50	ABEA	
CN(C)C[C@H]1CO1	19255043	TWJYXMZUQAMMKA-YFKPBYRVSA-N	101.149	-0.053	30	50	ABEA	
CC(C)=NN=C(N)N	5186023	HAHCPVYIYQRMBZ-UHFFFAOYSA-N	114.152	-0.344	30	50	ABEA	
N/C(=N\O)c1ncccn1	15828506	MTMYDZFBFHZRIJ-UHFFFAOYSA-N	138.130	-0.429	30	50	ABEA	
N/C(CF)=N/O	4682900	QFQPUPLOEYEFJV-UHFFFAOYSA-N	92.073	-0.298	30	50	ABEA	
C#CC(=O)OC	1564788	IMAKHNTVDGLIRY-UHFFFAOYSA-N	84.074	-0.207	30	50	ABEA	
CN1CCN(C(=O)CC#N)CC1	19229900	DJWSZBRFBMIGIW-UHFFFAOYSA-N	167.212	-0.326	30	50	ABEA	in-vitro
C=C(O)[C@@H]1CNCCN1	211874388	OKCYLHRBLSGLDK-LURJTMIESA-N	128.175	-0.381	30	50	ABEA	
C=CCN(CCO)CCO	157975	ZAYJKJNSENNBGW-UHFFFAOYSA-N	145.202	-0.541	30	50	ABEA	
CS/C(N)=N/N	16248586	WQUPOMUBXOPGSN-UHFFFAOYSA-N	105.166	-0.462	30	50	ABEA	in-vitro
CC(C)(S)[C@H](NC=O)C(=O)O	393705	ANCLDHSEMKEXLS-SCSAIBSYSA-N	177.225	-0.106	30	50	ABEA	in-vitro
NC(=O)/N=C1\CCCN1CC(=O)O	4723363	BIZCLBYCUPABAD-WEVVVXLNSA-N	185.183	-0.356	30	50	ABEA	
CC(=O)N1C[C@H]2O[C@@H]2C1	253182465	IKWPGVGGCWKMDB-PHDIDXHHSA-N	127.143	-0.384	30	50	ABEA	
N#CCNCC#N	19230171	BSRDNMMLQYNQQD-UHFFFAOYSA-N	95.105	-0.377	30	50	ABEA	in-vitro
C(COC[C@H]1CO1)OC[C@H]1CO1	1685306	AOBIOSPNXBMOAT-YUMQZZPRSA-N	174.196	-0.183	30	50	ABEA	
C#CC[C@H](N)CC(=O)O	2385928	DWFMCQGMVSIJBN-YFKPBYRVSA-N	127.143	-0.188	30	50	ABEA	in-vitro
N#C/N=C(\N)c1cnccn1	40448188	GQEMVBNZQLEUED-UHFFFAOYSA-N	147.141	-0.337	30	50	ABEA	in-vitro
C[N@@+]12CCC[C@@H]1C(=O)NCC2	247637464	FFSFIZDBYQDIQD-XCBNKYQSSA-O	155.221	-0.275	30	50	ABEA	
Cn1nc(N)cc1C#N	143363512	RPNXNWDAOJTUKR-UHFFFAOYSA-N	122.131	-0.126	30	50	ABEA	
N#CCn1cnc(N)c1	259472326	BREICQIHCNHMFX-UHFFFAOYSA-N	122.131	-0.011	30	50	ABEA	
COCCNC(=O)CC#N	1912908	ADWODNNWVUWKOM-UHFFFAOYSA-N	142.158	-0.337	30	50	ABEA	in-vitro
CC#CC(=O)N[C@@H]1CCC(=O)NC1	232627076	OICPTEJHQDJLNQ-SSDOTTSWSA-N	180.207	-0.596	30	50	ABEA	
N#C[C@H]1CN[C@H]2CCN1C2	307520030	PGRDXNVNIIUYAI-BQBZGAKWSA-N	137.186	-0.444	30	50	ABEA	
O=C(O)[C@H](S)[C@H](S)C(=O)O	3831475	ACTRVOBWPAIOHC-XIXRPRMCSA-N	182.222	-0.248	30	50	ABEA	fda
Cc1nc(=O)c(C#N)c[nH]1	17378342	GSPKYRXUBCRKIF-UHFFFAOYSA-N	135.126	-0.050	30	50	ABEA	
C[N@+]12CCC[C@@H]1C(=O)NCC2	247637457	FFSFIZDBYQDIQD-GMSGAONNSA-O	155.221	-0.275	30	50	ABEA	
CC#CC(=O)NCC[C@H]1COCCO1	1875369819	KAWREKUIIAOTSF-VIFPVBQESA-N	197.234	-0.069	30	50	ABEA	
C=CCNC(N)=O	1683661	VPJDULFXCAQHRC-UHFFFAOYSA-N	100.121	-0.159	30	50	ABEA	
C=CCOC[C@@H](O)CS(=O)(=O)O	2571904	KOQQKLZTINXBAS-ZCFIWIBFSA-N	196.224	-0.562	30	50	ABEA	
NC(=S)N/N=C1\CN2CCC1CC2	19536935	YPJAHWCJAJZMET-JXMROGBWSA-N	198.295	-0.099	30	50	ABEA	
N#CCOC=O	2566915	ZFLAEHBSVFWEHW-UHFFFAOYSA-N	85.062	-0.317	30	50	ABEA	in-vitro
O=CC1COC1	82046872	FYCBRGMZDWYEHI-UHFFFAOYSA-N	86.090	-0.168	30	50	ABEA	in-vitro
O=C(O)C[C@H](S)C(=O)O	4692839	NJRXVEJTAYWCQJ-REOHCLBHSA-N	150.155	-0.156	30	50	ABEA	in-vitro,metabolite
C=[N+](C)C	95731627	HYHSFFFCLDOXCJ-UHFFFAOYSA-N	58.104	-0.041	30	50	ABEA	in-vitro
O=C[C@H](S)CO	16930883	KFXMMDJTEXOROR-VKHMYHEASA-N	106.146	-0.524	30	50	ABEA	
Cc1cc(=O)n(CCO)c(O)c1C#N	390902	YPVUBDAGJFYZIR-UHFFFAOYSA-N	194.190	-0.274	30	50	ABEA	
N#C[C@H]1CCNCC1=O	238606471	SKOCTCWXZKMZSO-RXMQYKEDSA-N	124.143	-0.311	30	50	ABEA	
CCOC(=O)[C@@H]1C=NOC1=O	4787014	XFJOSWQAWIEBRS-BYPYZUCNSA-N	157.125	-0.292	30	50	ABEA	
CNCC#CCO	34200225	IKFFVSYCVWIRMT-UHFFFAOYSA-N	99.133	-0.799	30	50	ABEA	in-vitro
C=CCN1CCN(C(=O)CN)CC1	2599555	ZLLIGTGLSYKGNV-UHFFFAOYSA-N	183.255	-0.725	30	50	ABEA	
N#Cc1ncc(N)cn1	38339179	NOMODHWDBMCWFQ-UHFFFAOYSA-N	120.115	-0.070	30	50	ABEA	in-vitro
C1OC[C@@H]2[C@@H]1[C@H]1O[C@H]2[C@H]2O[C@@H]12	242464054	DTVSLQZYRWATDV-ACQOQSQZSA-N	154.165	-0.203	30	50	ABEA	
NC(N)=NS(=O)(=O)c1ccccc1	5934090	BRSRNTJGTDYRFT-UHFFFAOYSA-N	199.235	-0.351	30	50	ABEA	in-vitro
CC(C)/C(N)=N/N	6364163	XKFHSCRGOBBOJU-UHFFFAOYSA-N	101.153	-0.127	30	50	ABEA	
CCOC(=O)/C=N/NC	137285683	BMTRLUJDTWBGJF-QPJJXVBHSA-N	130.147	-0.245	30	50	ABEA	
N#Cc1nnc2ccnn2c1N	250355	IBDFEAAYRWQLBK-UHFFFAOYSA-N	160.140	-0.422	30	50	ABEA	in-vitro
C=CCN[C@@H]1CCS(=O)(=O)C1	3038496	OYOKNASZLZRFFM-SSDOTTSWSA-N	175.253	-0.051	30	50	ABEA	in-vitro
CS/C(=N\N)NN	4280916	FBYUZLDRIBUHAJ-UHFFFAOYSA-N	120.181	-0.958	30	50	ABEA	in-vitro
Nc1cccnc1C(=O)NO	39064877	NAXHXXVOPKZDDD-UHFFFAOYSA-N	153.141	-0.217	30	50	ABEA	
N#C[C@@H]1CCN1	104727219	CPFVGUFLDVAAHL-BYPYZUCNSA-N	82.106	-0.128	30	50	ABEA	
N#Cc1cnc(NC(N)=S)nc1N	253495837	SCKJXRFLWLJTJI-UHFFFAOYSA-N	194.223	-0.414	30	50	ABEA	
CN1C[C@H](O)C2=CC(=O)C(=O)C=C21	2041366	RPHLQSHHTJORHI-VIFPVBQESA-N	179.175	-0.745	30	50	ABEA	endogenous,in-man
CCOC(=O)[C@@H](N)C#N	20064541	JYGRVMQGWVVHJE-BYPYZUCNSA-N	128.131	-0.600	30	50	ABEA	in-vitro
C#CCN	32098729	JKANAVGODYYCQF-UHFFFAOYSA-N	55.080	-0.422	30	50	ABEA	in-vitro
CC(C)(S)[C@@H](NC=O)C(=O)O	4558437	ANCLDHSEMKEXLS-BYPYZUCNSA-N	177.225	-0.106	30	50	ABEA	in-vitro
C=C1COC[C@@H]1N	950757231	IVDIRHIPXFSYRL-YFKPBYRVSA-N	99.133	-0.100	30	50	ABEA	
O=[S@+]1(O)C[C@H]2NC(=S)N[C@H]2C1	334157939	UUNSRGJTOIZMHA-ZXZARUISSA-P	193.273	-0.813	30	50	ABEA	
C=CC[C@H](N)C(=O)O	1696507	WNNNWFKQCKFSDK-BYPYZUCNSA-N	115.132	-0.026	30	50	ABEA	in-vitro
Cn1nnc(C#CC(C)(C)O)n1	5379438	ACZSMLYDORBKIF-UHFFFAOYSA-N	166.184	-0.668	30	50	ABEA	
CCOC(=O)/C(N)=N/O	5672512	QGYKRMZPOOILBA-UHFFFAOYSA-N	132.119	-0.704	30	50	ABEA	in-vitro
COC(=O)n1ncc(C#N)c1N	8378332	BCAGGGNPYWRFJL-UHFFFAOYSA-N	166.140	-0.049	30	50	ABEA	in-vitro
C[n+]1ccc(C(=O)NO)cc1	321315	PELNDTHIZBDHNS-UHFFFAOYSA-O	153.161	-0.370	30	50	ABEA	
N#Cc1c(O)cc[nH]c1=O	17163898	FQLSOJBBTVEIHX-UHFFFAOYSA-N	136.110	-0.048	30	50	ABEA	in-vitro
C#CC[C@@H](N)C(=O)OC	13356440	GHQXMDDXHKPECL-RXMQYKEDSA-N	127.143	-0.490	30	50	ABEA	in-vitro
N#C[C@@H]1COCCO1	62351319	NZQWLOOEEUGXBA-RXMQYKEDSA-N	113.116	-0.075	30	50	ABEA	
COC(=O)C#CC(C)(C)N	584880399	XYGQRLFTYOKTPW-UHFFFAOYSA-N	141.170	-0.100	30	50	ABEA	
CN(C)/C=N/C(=O)CN1CCCC1=O	17886924	NPTHSUNYHJGRLM-JXMROGBWSA-N	197.238	-0.275	30	50	ABEA	
Cc1c[n+]([O-])c(N)c(C#N)n1	35287376	KOUCPATWZNJNLZ-UHFFFAOYSA-N	150.141	-0.523	30	50	ABEA	in-vitro
C1OC[C@@H]2O[C@@H]12	100004775	AIUTZIYTEUMXGG-IMJSIDKUSA-N	86.090	-0.216	30	50	ABEA	in-vitro
N#CCCCNCCO	35116496	UPMFYEQNELYYCA-UHFFFAOYSA-N	128.175	-0.128	30	50	ABEA	
N#Cc1n[nH]c(=O)s1	196384964	OFZBLJULCZXSDP-UHFFFAOYSA-N	127.128	-0.297	30	50	ABEA	
C=C1CNC(=NCCN(C)C)NC1	1776003896	JLTJGZDBTZZLIU-UHFFFAOYSA-N	182.271	-0.347	30	50	ABEA	
N#CCCNN	19167211	VIHRIIARIFUQLC-UHFFFAOYSA-N	85.110	-0.637	30	50	ABEA	in-vitro
N#C[C@H]1COCC1=O	84238960	WSRDUDNWEFKOHH-BYPYZUCNSA-N	111.100	-0.275	30	50	ABEA	in-vitro
CC#CC(=O)NCc1ccc(O)nn1	1637275089	SWYPZGCUUIKNIJ-UHFFFAOYSA-N	191.190	-0.178	30	50	ABEA	
N#C[C@H]1CCOC[C@@H]1S(N)(=O)=O	958530025	FFWRSPZYXLVXDS-RITPCOANSA-N	190.224	-0.796	30	50	ABEA	
C[C@H](O)C#CC#C[C@@H](C)O	17002710	SGGKZYNWSYKYTM-OCAPTIKFSA-N	138.166	-0.245	30	50	ABEA	
N#CCCN1CCNCC1	19702378	MVOFPBMQTXKONX-UHFFFAOYSA-N	139.202	-0.195	30	50	ABEA	in-vitro
C[C@@H](/C(N)=N/O)N1CCOCC1	33414681	GUECITOLQOMADB-LURJTMIESA-N	173.216	-0.547	30	50	ABEA	in-vitro
C=CCO[C@H](C)[C@H](N)C(=O)O	116126298	DSQHMLACRFGVEJ-RITPCOANSA-N	159.185	-0.011	30	50	ABEA	
C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@@H]2C1=O	211514063	LGPGKXQUEZSITB-YJCWOPNRSA-N	196.202	-0.438	30	50	ABEA	
CO[C@@]1(C=O)CCOC1	257864760	WNHOXDRYCYFIBF-ZCFIWIBFSA-N	130.143	-0.009	30	50	ABEA	
OCCC#CC#CCCO	2556440	FGTGRNYBZPTINT-UHFFFAOYSA-N	138.166	-0.242	30	50	ABEA	
C=C[C@H](O)C(=O)OC	43794392	JBKTVPSFVUFSAO-BYPYZUCNSA-N	116.116	-0.294	30	50	ABEA	in-vitro
C=CCOC(=O)NCCO	2386846	GIYCJRYESIQCEW-UHFFFAOYSA-N	145.158	-0.109	30	50	ABEA	
NC(=O)C[n+]1ccccc1	1672417	ZJVYOVDSOZMWFU-UHFFFAOYSA-O	137.162	-0.541	30	50	ABEA	in-vitro
C#CCN1C[C@@H](O)CCC1=O	1535640454	LRXHQKLPMUTJOP-ZETCQYMHSA-N	153.181	-0.397	30	50	ABEA	
C=CCOC(=O)N1CCOC[C@H]1O	1592055790	JHKUUIBNIUHIJF-SSDOTTSWSA-N	187.195	-0.040	30	50	ABEA	
C=CCNC=O	1713851	SHIGCAOWAAOWIG-UHFFFAOYSA-N	85.106	-0.082	30	50	ABEA	
C/C(N)=N/CCCC[C@@H](N)C(=O)O	2384265	ONYFNWIHJBLQKE-SSDOTTSWSA-N	187.243	-0.054	30	50	ABEA	in-vitro
C[N@@+]12CCC[C@@H]1CNC(=O)C2	257356475	IGUKAURFQKXGPG-XCBNKYQSSA-O	155.221	-0.275	30	50	ABEA	
CC(C)C[C@@H](N)C(=O)NO	403009	UJJHPFLWSVFLBE-RXMQYKEDSA-N	146.190	-0.135	30	50	ABEA	
N#CCn1cncn1	2569385	ZEDZBEBBGBQWBP-UHFFFAOYSA-N	108.104	-0.198	30	50	ABEA	in-vitro
C#CCOC(C(=O)OC)C(=O)OC	1857781057	HWTPXCFVFDIAAE-UHFFFAOYSA-N	186.163	-0.649	30	50	ABEA	
N#CCn1cc[n+](CC#N)c1	44583714	BBSKEBLUGHJTIK-UHFFFAOYSA-N	147.161	-0.177	30	50	ABEA	
C/C(CS(C)(=O)=O)=N\O	59842314	JETAEKNSVXRJPT-SNAWJCMRSA-N	151.187	-0.119	30	50	ABEA	
CC1(C)OC(=O)C(=NN)C(=O)O1	2527963	UJHABMQJEAHVPM-UHFFFAOYSA-N	172.140	-0.863	30	50	ABEA	
C[N+](C)(C)CC(=O)O	1532728	KWIUHFFTVRNATP-UHFFFAOYSA-O	118.156	-0.223	30	50	ABEA	endogenous,fda
CC#CB1OC(=O)CN(C)CC(=O)O1	170163154	YQENGIYROIWVHX-UHFFFAOYSA-N	194.983	-0.931	30	50	ABEA	
CS(=O)(=O)CCC#N	32005410	LQFRYKBDZNPJSW-UHFFFAOYSA-N	133.172	-0.055	30	50	ABEA	in-man
O=CC1COCCOC1	238594094	XHDZANVTSRHGGN-UHFFFAOYSA-N	130.143	-0.152	30	50	ABEA	
C#CCOCCOCCOCCN	96308257	MREICTHRFCQNJR-UHFFFAOYSA-N	187.239	-0.372	30	50	ABEA	in-vitro
N#Cc1cccc2c1COB2O	238659342	AYBDSUGNAKXHJH-UHFFFAOYSA-N	158.953	-0.224	30	50	ABEA	
N#C[C@@H]1CCS(=O)(=O)C1	5010653	CHNZCZASRHSRAC-YFKPBYRVSA-N	145.183	-0.055	30	50	ABEA	in-vitro
CN(C)C/C(N)=N\O	19424528	XTDHXKQOPRQCKF-UHFFFAOYSA-N	117.152	-0.706	30	50	ABEA	in-vitro
C#CC[C@@H](N)C(=O)O	1584097	DGYHPLMPMRKMPD-SCSAIBSYSA-N	113.116	-0.578	30	50	ABEA	in-vitro
COC(=O)/C(C#N)=N/O	12504657	ZTUBRMAHOKWHCL-ZZXKWVIFSA-N	128.087	-0.487	30	50	ABEA	
C=CCNC(=O)CN1CCNCC1	19807571	JCJNDVCPEKLBEG-UHFFFAOYSA-N	183.255	-0.806	30	50	ABEA	
SC1CNC1	90744940	ODDWEBIFYYPVNZ-UHFFFAOYSA-N	89.163	-0.112	30	50	ABEA	in-vitro
C=C(O)[C@H]1CNCCN1	143754045	OKCYLHRBLSGLDK-ZCFIWIBFSA-N	128.175	-0.381	30	50	ABEA	
O=C(O)C#CCO	1615932	QVYMWMSAXULCMW-UHFFFAOYSA-N	100.073	-0.933	30	50	ABEA	in-vitro
CCOC(=O)[C@@H](N)CS	19943814	YVKSGVDJQXLXDV-BYPYZUCNSA-N	149.215	-0.193	30	50	ABEA	biogenic,in-man
CC1(C)CS(=O)(=O)OC1=O	71773021	UURBFMNWNPKPLM-UHFFFAOYSA-N	164.182	-0.101	30	50	ABEA	
C#CC1(O)COC1	74938385	VDKFNBYHNNAJBC-UHFFFAOYSA-N	98.101	-0.619	30	50	ABEA	in-vitro
C[C@]1(C#N)CNCCO1	238454141	FOXNTVLALNNVES-LURJTMIESA-N	126.159	-0.112	30	50	ABEA	
O=C(O)/C=C/C(=O)/C=C/C(=O)O	3123879	FORGRSMNOFWNBO-ZPUQHVIOSA-N	170.120	-0.163	30	50	ABEA	
CNC(=O)CC#N	1679000	LIHUTSFYFGCWQP-UHFFFAOYSA-N	98.105	-0.354	30	50	ABEA	in-vitro
O=C(O)C#CCCC#CC(=O)O	45069882	CPSLCRVGIBIEMA-UHFFFAOYSA-N	166.132	-0.057	30	50	ABEA	
O=C1C=C[C@@H](O)OC1	62715076	BOABLGZTHBBHPW-YFKPBYRVSA-N	114.100	-0.540	30	50	ABEA	
N/C(=N/O)c1cc[n+]([O-])cc1	44137234	MBWVMSCELRFKRC-UHFFFAOYSA-N	153.141	-0.586	30	50	ABEA	in-vitro
C#CCOCCOCCNC	145335993	XZTAFUAQYHXUMA-UHFFFAOYSA-N	157.213	-0.128	30	50	ABEA	
C[C@H](S)C(=O)NCC(=O)O	155905	YTGJWQPHMWSCST-VKHMYHEASA-N	163.198	-0.495	30	50	ABEA	fda
CC#CC(=O)NCc1ncn(C)n1	307458925	AGBKIVQIIKJWER-UHFFFAOYSA-N	178.195	-0.545	30	50	ABEA	
NC(CCO)=NOCCCO	307917391	BTVAHBIPAPSWKH-UHFFFAOYSA-N	162.189	-0.960	30	50	ABEA	
C[N+](C)(C)CC=O	100015771	SXKNCCSPZDCRFD-UHFFFAOYSA-N	102.157	-0.109	30	50	ABEA	endogenous,in-man
N#Cc1ccnc(N2CCNCC2)n1	29753751	GCSQTXKOGMEAGM-UHFFFAOYSA-N	189.222	-0.242	30	50	ABEA	in-vitro
N/C(CC(=O)O)=N\O	6184825	UDQWXDVKWGIDIR-UHFFFAOYSA-N	118.092	-0.793	30	50	ABEA	
CNC(=O)CS	4507544	NSJNRJYQQPRCLF-UHFFFAOYSA-N	105.162	-0.338	30	50	ABEA	in-vitro
C[N@@+]12CCC[C@H]1CNC(=O)C2	257356476	IGUKAURFQKXGPG-XVKPBYJWSA-O	155.221	-0.275	30	50	ABEA	
N#C[C@@H]1CCOC[C@@H]1S(N)(=O)=O	958530026	FFWRSPZYXLVXDS-WDSKDSINSA-N	190.224	-0.796	30	50	ABEA	
C=CCNCC(=O)O	1713579	YVWGGGZYGSZDKW-UHFFFAOYSA-N	115.132	-0.153	30	50	ABEA	in-vitro
CN(C)CCOS(C)(=O)=O	1755751	LUPMVIMQIVHFCV-UHFFFAOYSA-N	167.230	-0.476	30	50	ABEA