smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N=C1C(=O)[C@H]2O[C@H]2C(O)=C1C(=O)O	2356328217	QJFZKSRLKQBTDQ-NTSWFWBYSA-N	183.119	-0.747	30	1	ABEF	
C[C@H](S)C[C@@H]1NC(=O)NC1=O	13548785	AZVYKZVXFUFETE-IMJSIDKUSA-N	174.225	-0.097	30	1	ABEF	in-vitro
CC(=O)OCC1=CC(=O)C(=O)CO1	957814876	QFCZZNLDHYHHBO-UHFFFAOYSA-N	184.147	-0.398	30	1	ABEF	
C[C@H](O)C[C@@H](N)C=O	2356391741	BBNLJZVJTSIXLD-CRCLSJGQSA-N	117.148	-0.717	30	1	ABEF	
O=C(O)C=CC1=CC(=O)C[C@H]1O	2356655078	WONDPHGHRLIPCB-SSDOTTSWSA-N	168.148	-0.113	30	1	ABEF	
C[C@H](O)C(=O)C=C[C@H]1NC=CO1	2356684223	OLIXNVOLOQLGMZ-XPUUQOCRSA-N	169.180	-0.090	30	1	ABEF	
O=C1[C@H]2C[C@H](CN2)CN1O	27868468	MNFGGTHYHXZMPO-RFZPGFLSSA-N	142.158	-0.804	30	1	ABEF	
O=C1C=CC(CO)=CC1=NO	2356817877	DOCNKBFMRIZSLI-UHFFFAOYSA-N	153.137	-0.126	30	1	ABEF	
C[C@]1(N)CCN2CC[C@@H](C=O)N2C1=O	33582323	DBXOZYHJFAKQPU-CBAPKCEASA-N	197.238	-0.876	30	1	ABEF	in-vitro
CCCC[C@]1(O)NC(=O)[C@@H]2O[C@@H]21	2356728147	ABIFCFYADLKZLB-GKROBHDKSA-N	171.196	-0.238	30	1	ABEF	
N#Cc1c[nH]n2c(=O)ncnc12	104230666	ZZDMIQACMQKTJC-UHFFFAOYSA-N	161.124	-0.711	30	3	ABEF	
N#Cc1c[n+]([O-])c2ccccc2[n+]1[O-]	27518829	BJVCGEWLQTXZLH-UHFFFAOYSA-N	187.158	-0.022	30	1	ABEF	
OCC=CC#CC#C[C@@H](O)CCO	2356430754	PMUZCSDPAFASTR-SNVBAGLBSA-N	180.203	-0.715	30	1	ABEF	
C=NC1=C[C@@H](O)[C@@](O)(C=CC(=O)O)C1	2356641032	YPKSIGANYKSZOH-VXNVDRBHSA-N	197.190	-0.293	30	1	ABEF	
CC1=CC(=O)[C@H](C=O)NN1	958527460	VFKGQRLPVBYQBB-YFKPBYRVSA-N	140.142	-0.865	30	1	ABEF	
C[C@@H](N)C(=O)NC(CS)=C(O)O	100385769	FIJURWBCPJOQIA-GSVOUGTGSA-N	192.240	-0.335	30	1	ABEF	endogenous,in-vitro
O=C1COC[C@H]1S	95620497	CBMFNAVNFZNJMZ-SCSAIBSYSA-N	118.157	-0.116	30	1	ABEF	endogenous,in-man
O=C1C(O)=CC[C@@H](CO)[C@@H]1O	100066289	JJEJEUFVVGEVHG-NJGYIYPDSA-N	158.153	-0.630	30	1	ABEF	in-vitro
C=N[C@]12C=C[C@](O)([C@H](C)O)[C@H]1O2	2356494100	RYEOWDOXPQFCKX-YWIQKCBGSA-N	169.180	-0.536	30	1	ABEF	
C#C[C@@](C)(O)C[C@@H](N)C(=O)O	2356501863	PDEQNWFUJRROAD-IYSWYEEDSA-N	157.169	-0.827	30	1	ABEF	
N[C@@H](C[S])C(=O)O	100074125	BQXFQDOHKMTBDK-REOHCLBHSA-N	120.153	-0.404	30	1	ABEF	in-vitro
N#C[C@H](N=O)C(N)=S	198832085	DQQLSOJFWHISIB-REOHCLBHSA-N	129.144	-0.069	30	1	ABEF	
CC(C)([N@]1C[C@@H]1C#N)[N@@]1C[C@@H]1C(N)=O	1857539611	RPZOFMHRRHHDPZ-CLBUKXALSA-N	194.238	-0.900	30	1	ABEF	
CC#CC#CC#CC#CC=C[C@@H](O)CO	2356540950	MFRWDMJUJXYQRE-CYBMUJFWSA-N	198.221	-0.071	30	1	ABEF	
O=C1C=C[C@@H](CO)OC1	1857638673	LRTANEYMDBHAMB-LURJTMIESA-N	128.127	-0.497	30	1	ABEF	
CC(=O)N(O)CCCS(=O)(=O)O	72105999	KKVMCRJZOUKZKG-UHFFFAOYSA-N	197.212	-0.498	30	1	ABEF	
C=C1C[C@@H]1[C@](O)(CC(=O)O)C(=O)O	59065138	HVURSLAWIDCRKB-YLWLKBPMSA-N	186.163	-0.147	30	1	ABEF	in-vitro
C#CCN=NNc1[nH]cnc1C(N)=O	1857641362	YPQBFCMSUQRBRQ-UHFFFAOYSA-N	192.182	-0.079	30	1	ABEF	
O=C(O)C=CC1=CC(=O)C(O)=C[C@@H]1O	2356344095	ZDUUJTSRZWILGW-LURJTMIESA-N	196.158	-0.061	30	1	ABEF	
CC(C)(N1C[C@@H]1C#N)N1C[C@@H]1C(N)=O	19327771	RPZOFMHRRHHDPZ-XYYDSCQSSA-N	194.238	-0.900	30	1	ABEF	in-man
CN1C=C(C(=O)[C@H](N)C(=O)O)C=CC1	2356835572	KSYSBVIAPMSYQR-ZETCQYMHSA-N	196.206	-0.647	30	1	ABEF	
C[C@]12O[C@]1(C)[C@@H]1C(=O)OC[C@@H]1C2=O	169418862	RFDCJNGGZLEIHA-KTLDWYAMSA-N	182.175	-0.094	30	1	ABEF	
CC=CC1=C[C@@H](O)[C@H](O)C1=O	2356723107	ZAGNSSSEBATPLU-SVRRBLITSA-N	154.165	-0.207	30	1	ABEF	
C[C@@H]1[C@@H]2NCC[C@H]1N(O)C2=O	27853028	BBMYJPDOXMMBJB-JKUQZMGJSA-N	156.185	-0.416	30	1	ABEF	
CC=CC1=C(CO)[C@H](O)[C@@H]2O[C@@H]2[C@H]1O	2356853052	QVUUTMGAHHMHQA-QEYWKRMJSA-N	198.218	-0.646	30	1	ABEF	
CN(O)C(=O)CCCCc1nnn[nH]1	95589764	OQKSATXIWIQWBW-UHFFFAOYSA-N	199.214	-0.240	30	1	ABEF	
N/C(=N\O)c1nonc1N1CCCC1	82053095	NYVSHOBVQIIERG-UHFFFAOYSA-N	197.198	-0.236	30	1	ABEF	
C[C@](C#N)(NO)[C@](C)(C#N)NO	1858619	SUUMKLNUDQNQQK-OLQVQODUSA-N	170.172	-0.491	30	1	ABEF	
N#C[C@]12C[C@]3(C=CC(=O)O)O[C@@H]3[C@H]1O2	2356634834	NDXCUYIYFHYORP-LURQLKTLSA-N	193.158	-0.170	30	1	ABEF	
OC=C[C@H](O)C#CC#C[C@@H](O)CCO	2356754440	CKUNPXPVCIRLJJ-NXEZZACHSA-N	196.202	-0.831	30	1	ABEF	
COC(=O)C#CC#CC#CC=CCO	2356484628	BLQSYJAKINNKCB-UHFFFAOYSA-N	188.182	-0.282	30	1	ABEF	
C[C@@H](O)C(=O)C=C[C@H]1NC=CO1	2356684222	OLIXNVOLOQLGMZ-SVRRBLITSA-N	169.180	-0.090	30	1	ABEF	
O=[N+]([O-])/C=[N+](\[O-])c1ncc[nH]1	28465068	BSLJDEXDTSEBIP-CLTKARDFSA-N	156.101	-0.144	30	1	ABEF	
N=C(N)N1CCC[C@@H](C[C@H](N)C=O)C1	98208442	IRUHYIZUOLOUAT-YUMQZZPRSA-N	198.270	-0.492	30	1	ABEF	in-vitro
CC(=O)C#CC1=C[C@H](O)[C@@H]2O[C@@H]2[C@@H]1O	2356648307	WAMLPDYUAZSUNU-QCLAVDOMSA-N	194.186	-0.992	30	1	ABEF	
C=C(C)C#C[C@]1(O)C[C@H](O)C=C[C@H]1O	2356810830	BBVHOEGUFDBSEV-MXWKQRLJSA-N	194.230	-0.021	30	1	ABEF	
C[S@@](=O)C[C@H](N)CS	28256726	AWRDHCOTJGLBTD-VHWMUFPASA-N	153.272	-0.378	30	1	ABEF	
CCNC1=NC(=O)N(C)C(=O)/C1=N/O	101488288	LFFTURASAAMAHJ-ONNFQVAWSA-N	198.182	-0.583	30	1	ABEF	
N[C@@H]1C=C(CC(=O)O)C(=O)C1	26396988	WDWSAECDGKASJI-RXMQYKEDSA-N	155.153	-0.312	30	1	ABEF	
CN1[C@H]2CC(O)C[C@@H]1[C@@H]1O[C@@H]12	34118304	FIMXSEMBHGTNKT-SPGXZSLYSA-N	155.197	-0.409	30	1	ABEF	
C=C1C[C@H]1[C@@H](C(=O)O)[C@H](O)C(=O)O	59064661	HEWAJTLQEJUAGF-PBXRRBTRSA-N	186.163	-0.291	30	1	ABEF	in-vitro
CC(=O)O[C@]1(C#N)C[C@H]2O[C@H]1[C@H]1N[C@@H]12	102958884	BKYGZUUGBIPLDQ-DFTQBPQZSA-N	194.190	-0.677	30	1	ABEF	
COCCN1C=CC(=O)C(=O)[C@@H]1C	957689016	ABBQXOPFPFIDQO-ZETCQYMHSA-N	183.207	-0.011	30	1	ABEF	
CC(NC(=O)[C@H](N)CS)=C(O)O	69486586	OWAUDJYEHJKSOH-SCSAIBSYSA-N	192.240	-0.335	30	1	ABEF	endogenous,in-vitro
O=C(O)C[n+]1ccccc1/C=N/O	45254659	AYPLBGJJHQXDNW-UHFFFAOYSA-O	181.171	-0.133	30	1	ABEF	
O=C(O)C#CC#CC#CC=CC(=O)O	2356452463	QWDVMCKBEOAATM-UHFFFAOYSA-N	188.138	-0.278	30	1	ABEF	
CC(C)(N1C[C@H]1C#N)N1C[C@@H]1C(N)=O	27622314	RPZOFMHRRHHDPZ-MSXWETCYSA-N	194.238	-0.900	30	1	ABEF	in-man
O=C1[C@@H]2C[C@H](CCN2)CN1O	101240202	NLHZRQIUZGBVKY-WDSKDSINSA-N	156.185	-0.414	30	1	ABEF	
N[C@@H](CCS)S(=O)(=O)O	12495678	MHHDKRFQNZZMOE-GSVOUGTGSA-N	171.243	-0.521	30	1	ABEF	endogenous,in-man
C#C[C@H](N)CCCNC(=N)N	62592034	VPTPVJMIJOZPON-LURJTMIESA-N	154.217	-0.790	30	1	ABEF	in-vitro
O=C(O)C(=O)/C=C(/C=C\O)C(=O)O	141011445	QZWBTDVXBPUISR-LOKDLIDFSA-N	186.119	-0.277	30	1	ABEF	
CCCC[C@@H](O)[C@H]1O[C@H]1C(N)=O	1857749605	XUGJVMDQVONMJF-FSDSQADBSA-N	173.212	-0.210	30	1	ABEF	
OC=C[C@@H](O)C#CC#C[C@@H](O)CCO	2356754442	CKUNPXPVCIRLJJ-VHSXEESVSA-N	196.202	-0.831	30	1	ABEF	
Nc1nc(O)c2c(n1)C(=O)C=CC2=O	29220146	HUVIKNUAAJYWNT-UHFFFAOYSA-N	191.146	-0.300	30	1	ABEF	
COC[C@@H](OC)[C@@H](OC)[C@H](O)C=O	95884199	UHYJVYBTUSVNQF-PRJMDXOYSA-N	192.211	-0.777	30	1	ABEF	
N#CCOC[C@@H](O)C[n+]1ccccc1	95563907	MPSLUYZOSZOJCD-JTQLQIEISA-N	193.226	-0.125	30	1	ABEF	
O=C1C=CC(=C(C#C[C@@H]2CO2)CO)O1	2356471432	WYMTWRGLKSMOPA-MRVPVSSYSA-N	192.170	-0.252	30	1	ABEF	
O=C1N=C(CS)C[C@@H](C(=O)O)N1	27903253	IVPIBCCTMWSTHB-BYPYZUCNSA-N	188.208	-0.076	30	1	ABEF	
C=C1C[C@@H]1[C@H](C(=O)O)C(=O)C(=O)O	59065472	CZHVVOQJNLDEEU-WHFBIAKZSA-N	184.147	-0.083	30	1	ABEF	in-vitro
OCC#CCNCl	1614438	VIPYIGYVTCHTPP-UHFFFAOYSA-N	119.551	-0.275	30	1	ABEF	
C/C(=N/O)c1nonc1N	62716769	RVRVHQVRWMMHHJ-KXFIGUGUSA-N	142.118	-0.150	30	1	ABEF	
O=C1COC(O)=C1O	101284038	FPEPIMZLDSTURA-UHFFFAOYSA-N	116.072	-0.129	30	1	ABEF	
COC[C@@H](OC)[C@H](OC)[C@H](O)C=O	95884196	UHYJVYBTUSVNQF-BWZBUEFSSA-N	192.211	-0.777	30	1	ABEF	
N[C@@H](Cc1c[nH]cn1)C(=O)CS	169321739	UYZPKWHAOSHZBE-LURJTMIESA-N	185.252	-0.222	30	1	ABEF	
OCC=CC#CC#CC[C@@H](O)CO	2356624752	OBLUVUJNAGOBPQ-SNVBAGLBSA-N	180.203	-0.715	30	1	ABEF	
COC1=CC(=O)[C@](C)(CO)[C@H]1CO	2356840638	MSZSQOJGELKKNS-IMTBSYHQSA-N	186.207	-0.294	30	1	ABEF	
CC(=O)NCc1nc(C#N)c(N)o1	1650130	HNZHOONMJKYQQB-UHFFFAOYSA-N	180.167	-0.235	30	1	ABEF	
CC(=O)O[C@]1(C#N)C[C@H]2O[C@@H]1[C@@H]1N[C@@H]21	195499354	BKYGZUUGBIPLDQ-WUNNTHRKSA-N	194.190	-0.677	30	1	ABEF	
CC(C)([N@]1C[C@@H]1C#N)[N@@]1C[C@H]1C(N)=O	1857539613	RPZOFMHRRHHDPZ-LUWVTFKDSA-N	194.238	-0.900	30	1	ABEF	
CC1=C(C[C@H](C)O)O[C@H](O)C1=O	2356324366	QTTCVLNLAFARBW-NVNXEXLPSA-N	172.180	-0.051	30	1	ABEF	
C=N[C@]12C=C[C@](O)([C@@H](C)O)[C@H]1O2	2356494098	RYEOWDOXPQFCKX-NGJRWZKOSA-N	169.180	-0.536	30	1	ABEF	
Cn1ncc2c1N(O)C(=O)[C@@H](N)C2	95603138	OETBHDOEBPITJA-YFKPBYRVSA-N	182.183	-0.974	30	1	ABEF	
O[C@@H]1C[S@@+]2CCCC[C@H]2[C@@H]1O	139824406	CTIJTKTUZSCTEC-FBSDJGSXSA-N	175.273	-0.107	30	1	ABEF	in-vitro
O=C1[C@H]2C[C@H](CCN2)N1O	4888	TVHDOQRUZFTFEE-CRCLSJGQSA-N	142.158	-0.662	30	1	ABEF	
O=C1C=CC(=C(C#C[C@H]2CO2)CO)O1	2356471434	WYMTWRGLKSMOPA-QMMMGPOBSA-N	192.170	-0.252	30	1	ABEF	
CC(=O)OCC1=CC(=O)[C@H]2O[C@@H]2C1=O	2356845484	OFIASLDXZOETAM-RKDXNWHRSA-N	196.158	-0.605	30	1	ABEF	
Cn1cncc1/C(=N/O)[N+](=O)[O-]	28466140	LWURFBRPXGZLCO-ALCCZGGFSA-N	170.128	-0.167	30	1	ABEF	
Cn1c(/C=[N+](/C)[O-])cnc1[N+](=O)[O-]	13207427	AZNVLHCQKMJOEG-YWEYNIOJSA-N	184.155	-0.113	30	1	ABEF	
C[S@@+](N)(=O)CCP(=O)(O)O	377836286	NORRSCFGQINTTB-SNVBAGLBSA-O	188.165	-0.833	30	1	ABEF	
C[C@H]1O[C@@H](O)C[C@H](O)[C@@H]1S	5888595	PYIPBDQDMFBTIQ-JGWLITMVSA-N	164.226	-0.227	30	1	ABEF	in-vitro
O=C1C=C[C@H](O)C(CC(=O)O)=C1	95921368	SORMFPBLGIOKJT-ZETCQYMHSA-N	168.148	-0.113	30	1	ABEF	in-vitro
C[C@@H]1C(=O)C(=O)C=CN1CCO	957689026	MJFSBGDCJAGLBW-ZCFIWIBFSA-N	169.180	-0.665	30	1	ABEF	
C[C@@H]1[C@@H]2NCC[C@@H]1N(O)C2=O	101240225	BBMYJPDOXMMBJB-ZLUOBGJFSA-N	156.185	-0.416	30	1	ABEF	
C[C@H](N)C(=O)NC(CS)=C(O)O	100385771	FIJURWBCPJOQIA-VKHMYHEASA-N	192.240	-0.335	30	1	ABEF	endogenous,in-vitro
CC1=C(C[C@@H](C)O)O[C@H](O)C1=O	2356324371	QTTCVLNLAFARBW-VHWMUFPASA-N	172.180	-0.051	30	1	ABEF	
C[C@H](O)[C@@H](O)C#CC#CCCO	2356719513	AESKCQSUIOKQIH-IUCAKERBSA-N	168.192	-0.883	30	1	ABEF	
C[C@@H]1O[C@H]1C(=O)P(=O)(O)O	1645387	WWXADXJEBNSJDO-STHAYSLISA-N	166.069	-0.522	30	1	ABEF	
CC=CC#CC#CC#CC#C[C@@H](O)CO	2356609512	CZFQZIRMRQWYEB-CYBMUJFWSA-N	198.221	-0.071	30	1	ABEF	
CN(C)Cc1no[n+]([O-])c1C#N	38582961	HJAGNBMIALZYNT-UHFFFAOYSA-N	168.156	-0.759	30	1	ABEF	
OCC1=CC(=NO)[C@H](O)C=C1	2356328513	WTRMKZGASMSMCW-SSDOTTSWSA-N	155.153	-0.334	30	1	ABEF	
O=C(O)C#CC1(O)CCC1	1772644830	ALECWXADAFDQFP-UHFFFAOYSA-N	140.138	-0.011	30	1	ABEF	
N#C[C@]12C[C@]3(C=CC(=O)O)O[C@H]3[C@H]1O2	2356634839	NDXCUYIYFHYORP-UYXSQOIJSA-N	193.158	-0.170	30	1	ABEF	
O=C(CCP(=O)(O)O)NO	28524874	NJYNBLZKSCNAIK-UHFFFAOYSA-N	169.073	-0.940	30	1	ABEF	
N=C1C(C(=O)O)=C(O)[C@@H]2O[C@@H]2[C@@H]1O	2356543200	IFMVUTNKEOCTHY-NGJCXOISSA-N	185.135	-0.955	30	1	ABEF	
C=C(C)C#C[C@]1(O)C[C@@H](O)C=C[C@@H]1O	2356810829	BBVHOEGUFDBSEV-DCAQKATOSA-N	194.230	-0.021	30	1	ABEF	
CC(C)C[C@@H](C=O)[C@H](O)C(=O)NO	6706634	YVDHZNIQWHUORH-BQBZGAKWSA-N	189.211	-0.286	30	1	ABEF	in-vivo
O=C(O)[C@@H](O)CC=CC#CC#CCO	2356773948	NCVGIWMSTWRQMB-VIFPVBQESA-N	194.186	-0.623	30	1	ABEF	
Cc1no[n+]([O-])c1/C=N/O	45495956	ZCBZCJQBNYCTTG-GORDUTHDSA-N	143.102	-0.575	30	1	ABEF	
Nc1ncnc2c1ncn2/C=N\O	653753138	BYOVVDLFRUKOGM-JYOAFUTRSA-N	178.155	-0.326	30	1	ABEF	
CN1C=C(C(=O)[C@@H](N)C(=O)O)C=CC1	2356835571	KSYSBVIAPMSYQR-SSDOTTSWSA-N	196.206	-0.647	30	1	ABEF	
C[C@H]1O[C@@H]1S(=O)(=O)N(C)C	26378258	HPOJPTUGKUSGRP-RFZPGFLSSA-N	165.214	-0.377	30	1	ABEF	
N#C/N=C1/CCCN1CC(N)=O	100087137	ZOBVZWRTRAJEKR-YFHOEESVSA-N	166.184	-0.553	30	1	ABEF	
C=NC1=C[C@@H](O)[C@](O)(C=CC(=O)O)C1	2356641026	YPKSIGANYKSZOH-APPZFPTMSA-N	197.190	-0.293	30	1	ABEF	
COC(=O)C=C[C@@]1(O)C=CC(=O)C1	2356327974	MEKKGDYNMBGQHP-VIFPVBQESA-N	182.175	-0.024	30	1	ABEF	
C#CC#C[C@H](O)CCO	15270333	VTFRDZFVCKUXNE-ZETCQYMHSA-N	124.139	-0.634	30	1	ABEF	endogenous,in-man
N=C(N)N/N=C/c1cc(O)cc(O)c1	1772576152	PXAYIKAHLXYMLC-NYYWCZLTSA-N	194.194	-0.085	30	1	ABEF	
C[S+](C)(=O)CCO	104949308	CWCLZTODSRUFGN-UHFFFAOYSA-N	123.197	-0.262	30	1	ABEF	
CC#CC#CC#CC(=O)[C@@H]1CO1	13434020	YLTFSXSPLBPRNU-JTQLQIEISA-N	158.156	-0.016	30	1	ABEF	
NC(=O)C[n+]1ccccc1/C=N/O	45289270	JPBNNLSGGSABHU-UHFFFAOYSA-O	180.187	-0.733	30	1	ABEF	
O=C(O)C(=O)C=C1CC[C@H](O)[C@H]2O[C@@H]12	2356342577	AWPQUULTGMQXTH-APQOSEDMSA-N	198.174	-0.511	30	1	ABEF	
N=CN[C@@H](CS)C(=O)O	69488483	COIVWTDIPHCEMO-VKHMYHEASA-N	148.187	-0.434	30	1	ABEF	endogenous,in-vitro
C[C@H]1[C@@H]2NCC[C@H]1N(O)C2=O	27853019	BBMYJPDOXMMBJB-PBXRRBTRSA-N	156.185	-0.416	30	1	ABEF	
C[S+](C)CCC(N)=O	53226307	MTKWBSIVAMWGOY-UHFFFAOYSA-O	134.224	-0.260	30	1	ABEF	
CN(C)CC#CCn1ccn(C)c1=O	1894122	KVZBWSPZGIYQFW-UHFFFAOYSA-N	193.250	-0.248	30	1	ABEF	
O=C1C[C@@H](CO)NC=C1O	9915898	HDFFVGSQUQVTJK-BYPYZUCNSA-N	143.142	-0.691	30	1	ABEF	
C[C@H](N)C(=O)/C=C/OP(=O)(O)O	584905595	RTVKPJRIOVZREZ-ZPYNKGFJSA-N	195.111	-0.474	30	1	ABEF	in-vitro
CCOC(=O)C1=CN(C)C(=O)CC1=O	200142760	NIVUXEZBFDJWDQ-UHFFFAOYSA-N	197.190	-0.135	30	1	ABEF	
O=C(O)CCN[C@@H](CS)C(=O)O	113999691	CAMXXPUSAROUCX-BYPYZUCNSA-N	193.224	-0.566	30	1	ABEF	
C[C@H](O)C=C[C@](O)(CO)[C@H]1O[C@H]1C	2356375347	ZXCYAEKEHIEQHD-JBDRJPRFSA-N	188.223	-0.566	30	1	ABEF	
O=CCCNCC(=O)O	16052187	KCNYJRBIWGISEE-UHFFFAOYSA-N	131.131	-0.750	30	1	ABEF	in-vitro
COC[n+]1ccn(C)c1/C=N/O	29227984	YIIHPMSLLAVJGP-UHFFFAOYSA-O	170.192	-0.275	30	1	ABEF	
C=CCNC(=O)CCCNC(=N)N	45190073	PCPFWCPFUBQYGH-UHFFFAOYSA-N	184.243	-0.448	30	1	ABEF	
N=C1C(C(=O)O)=C(O)[C@@H]2O[C@H]2[C@@H]1O	2356543202	IFMVUTNKEOCTHY-SRQIZXRXSA-N	185.135	-0.955	30	1	ABEF	
C#C[C@@H](N)CCCNC(=N)N	62592035	VPTPVJMIJOZPON-ZCFIWIBFSA-N	154.217	-0.790	30	1	ABEF	in-vitro
CC#CC#CC#CC[C@H](O)CO	13433826	PUYOFWKFTKOLAU-JTQLQIEISA-N	162.188	-0.240	30	1	ABEF	
CC=C(NC(C)=O)C(=O)CC(N)=O	2356700810	ZSCRRJCPGRWWSK-UHFFFAOYSA-N	184.195	-0.529	30	1	ABEF	
C[C@@H](O)[C@@H](O)C#CC#CCCO	2356719511	AESKCQSUIOKQIH-BDAKNGLRSA-N	168.192	-0.883	30	1	ABEF	
C=C=CC(=O)C(=O)O	59067094	BHAKTUBFIPSXEW-UHFFFAOYSA-N	112.084	-0.019	30	1	ABEF	in-vitro
C/C(N)=[N+](/C)[O-]	73280898	APZLASAMSFXVIN-HWKANZROSA-N	88.110	-0.496	30	1	ABEF	
C=C1N=C2NC(=N)NN2C(=O)[C@@H]1CC	958004548	UOFYPIHANJKBBX-RXMQYKEDSA-N	193.210	-0.233	30	1	ABEF	
C=NC1=C[C@@H](O)[C@](O)(/C=C/C(=O)O)C1	238744564	YPKSIGANYKSZOH-RTSAHYMOSA-N	197.190	-0.293	30	1	ABEF	
NCC(=O)NC(CS)=C(O)O	69486908	LGSJRFOTTVHFGG-UHFFFAOYSA-N	178.213	-0.724	30	1	ABEF	endogenous,in-vitro
O=C1NCC(O)=C1/C=N/CCCO	102900999	GLBPHBBYUSDEFK-RUDMXATFSA-N	184.195	-0.619	30	1	ABEF	
O=C1NC2=NOC(O)=NC2=NO1	1650539	NCZFFQILBOPIAQ-UHFFFAOYSA-N	170.084	-0.703	30	1	ABEF	
C[C@]12O[C@]1(C)[C@H]1C(=O)OC[C@@H]1C2=O	105371370	RFDCJNGGZLEIHA-TYPSWONNSA-N	182.175	-0.094	30	1	ABEF	
C#CC=C[C@@H](O)[C@@H](C)O	2356444835	KTHGADVRJTUCAI-RNFRBKRXSA-N	126.155	-0.083	30	1	ABEF	
C#CCN[C@@H](CS)C(=O)O	5579271	WQDUFAAEIWFXPR-YFKPBYRVSA-N	159.210	-0.408	30	1	ABEF	
N#C[C@]12C[C@]3(C=CC(=O)O)O[C@@H]3[C@@H]1O2	2356634836	NDXCUYIYFHYORP-RYPBNFRJSA-N	193.158	-0.170	30	1	ABEF	
O=C(O)/C=C\C=C\C(=O)C(=O)O	13543106	WCKGDNDMGBXASH-TZFCGSKZSA-N	170.120	-0.163	30	1	ABEF	in-vitro
C=C1C[C@@H]1[C@@H](C(=O)O)C(=O)C(=O)O	59065478	CZHVVOQJNLDEEU-CRCLSJGQSA-N	184.147	-0.083	30	1	ABEF	in-vitro
NC[C@@H](CS)CCS(=O)(=O)O	13780948	OKOJZTYYCDTNNN-YFKPBYRVSA-N	199.297	-0.231	30	1	ABEF	
C[C@@H](C=O)C[C@H](N)C(=O)O	34870132	ALVALNHXAQAJAM-UHNVWZDZSA-N	145.158	-0.377	30	1	ABEF	in-vitro
O=C(O)CCCNC(=O)/C=N/O	1772602581	NJSVUGCTZIPZAT-XBXARRHUSA-N	174.156	-0.573	30	1	ABEF	
OCC=CC#CC#CCCO	2356744685	ABFVSIMRPXYNKY-UHFFFAOYSA-N	150.177	-0.076	30	1	ABEF	
CN(C)C=Nc1nonc1N	263592302	DISDAPNPKSJHEL-UHFFFAOYSA-N	155.161	-0.127	30	3	ABEF	
C#CCN1NC(C(=O)O)=CCC1=O	958527449	KIWREVIHEIRZAR-UHFFFAOYSA-N	180.163	-0.675	30	1	ABEF	
COC1=CC(=O)[C@](C)(CO)[C@@H]1CO	2356840637	MSZSQOJGELKKNS-HZGVNTEJSA-N	186.207	-0.294	30	1	ABEF	
CC1=CC(=O)NOS1(=O)=O	71789531	UBUFQMSEFXJLIW-UHFFFAOYSA-N	163.154	-0.719	30	1	ABEF	
C[C@H]1[C@@H]2CCN[C@H]1C(=O)N2O	4632139	BBMYJPDOXMMBJB-HCWXCVPCSA-N	156.185	-0.416	30	1	ABEF	
CCCC[C@]1(O)NC(=O)[C@H]2O[C@@H]21	2356728148	ABIFCFYADLKZLB-VMHSAVOQSA-N	171.196	-0.238	30	1	ABEF	
COC(=O)C=CC#CC#CCO	2356389478	VXVAFQMBYKUOIZ-UHFFFAOYSA-N	164.160	-0.285	30	1	ABEF	
CC[C@H]1NC(=S)NC(=O)[C@H]1C#N	26579828	GLBUNNIPERPWCK-CRCLSJGQSA-N	183.236	-0.091	30	1	ABEF	
CN(C)CC#CCN1C(=O)CCC1=O	27651727	VFGQXDXFOMIDAA-UHFFFAOYSA-N	194.234	-0.300	30	1	ABEF	
CN(C)/C=N\c1nncc2n[nH]nc12	5543317	RMDOYEVAYHWPMH-YWEYNIOJSA-N	191.198	-0.031	30	1	ABEF	
C=C1C[C@@H]1[C@@H](C(=O)O)[C@@H](O)C(=O)O	584879818	HEWAJTLQEJUAGF-KVQBGUIXSA-N	186.163	-0.291	30	1	ABEF	in-vitro
N#CC(C#N)=NN	38190849	NYVGCXQGEYONIC-UHFFFAOYSA-N	94.077	-0.652	30	1	ABEF	in-vitro
C/N=C/[PH](C)(O)O	169686063	LKLMJGYYKRHTKU-ONEGZZNKSA-N	123.092	-0.161	30	1	ABEF	
N#CC[C@H](N)N=O	957756876	XMUWHCGTBAABPH-GSVOUGTGSA-N	99.093	-0.049	30	1	ABEF	
CC(C)([N@]1C[C@@H]1C#N)[N@]1C[C@@H]1C(N)=O	1857539612	RPZOFMHRRHHDPZ-INVIOFOPSA-N	194.238	-0.900	30	1	ABEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@](C)(O)[C@@H]2O	2356721291	ZVMVPIWZXUSVAO-FDDDBJFASA-N	198.218	-0.010	30	1	ABEF	
CNC(=O)N1C[C@H]1C#N	27557726	WEQIAZAZNSPRDD-WZIMWHJTSA-N	125.131	-0.466	30	1	ABEF	
C[S@](=O)C[C@H](N)CS	28256731	AWRDHCOTJGLBTD-SPGJFGJESA-N	153.272	-0.378	30	1	ABEF	
CNC(=O)N(OC(N)=O)C(C)=O	43552549	NPXDSXMQAPLKDD-UHFFFAOYSA-N	175.144	-0.815	30	1	ABEF	
C=C1C[C@H]1[C@H](C(=O)O)[C@H](O)C(=O)O	59064656	HEWAJTLQEJUAGF-SRQIZXRXSA-N	186.163	-0.291	30	1	ABEF	in-vitro
CC(=O)O[C@@]1(C#N)C[C@@H]2O[C@@H]1[C@@H]1N[C@@H]21	105494443	BKYGZUUGBIPLDQ-OFPUPOEVSA-N	194.190	-0.677	30	1	ABEF	
OCC#CC#CC#CC=CCO	2356539370	MCKDNOKTMYJQHH-UHFFFAOYSA-N	160.172	-0.463	30	1	ABEF	
C=C1C(=O)O[C@H]2[C@H](O)[C@@](C)(O)CC[C@H]12	2356721292	ZVMVPIWZXUSVAO-ODXREFDESA-N	198.218	-0.010	30	1	ABEF	
N=CN[C@H](CS)C(=O)O	69488486	COIVWTDIPHCEMO-GSVOUGTGSA-N	148.187	-0.434	30	1	ABEF	endogenous,in-vitro
C#CCO[C@H]1CN(C)CCO1	2356284086	NKSXHZWPPQYCEB-MRVPVSSYSA-N	155.197	-0.076	30	1	ABEF	
CN(O)C(=O)CCCc1nnn[nH]1	95591568	NVRAZGYDBQWEGS-UHFFFAOYSA-N	185.187	-0.630	30	1	ABEF	
C/C(CO)=N/O	136575600	KJOVOWDUYRMJEG-ARJAWSKDSA-N	89.094	-0.171	30	1	ABEF	
C[C@@H](C=O)/C(O)=C\C(=O)C(=O)O	100194938	HUERLDOVKZMNGE-BRYBMTGKSA-N	172.136	-0.083	30	1	ABEF	in-vitro
Cn1ccnc1/[N+]([O-])=C/[N+](=O)[O-]	28465063	AKDIODVEZNNBBQ-YWEYNIOJSA-N	170.128	-0.133	30	1	ABEF	
CCCNC(=O)[C@H](N)CC#CCN	1772581654	BCNLZBDXHZIZEB-MRVPVSSYSA-N	183.255	-0.808	30	1	ABEF	
C=C(CO)[C@H]1[C@H](O)C=C[C@H]1CO	14589013	ZQFKQJOYXKWHFW-DJLDLDEBSA-N	170.208	-0.310	30	1	ABEF	
C=C(Cl)[C@H](O)CC(N)=O	2356326779	ZPKAOUXQZSVFCV-SCSAIBSYSA-N	149.577	-0.025	30	1	ABEF	
C#CC=C[C@H](O)[C@@H](C)O	2356444836	KTHGADVRJTUCAI-RQJHMYQMSA-N	126.155	-0.083	30	1	ABEF	
N#C[C@]12C[C@]3(C=CC(=O)O)O[C@H]3[C@@H]1O2	2356634840	NDXCUYIYFHYORP-XSPKLOCKSA-N	193.158	-0.170	30	1	ABEF	
C=C1C(=O)OC[C@]2(O)[C@@H](C)C[C@H](O)[C@H]12	45813825	LXUJUDAHAYEQQN-BNJNZJEJSA-N	198.218	-0.153	30	1	ABEF	biogenic,in-vitro
CC=CC1=C[C@H](O)[C@@H](O)C1=O	2356723106	ZAGNSSSEBATPLU-POYBYMJQSA-N	154.165	-0.207	30	1	ABEF	
COC(=O)C1=C[C@H](C)[C@H](O)[C@H]2O[C@H]12	2356347610	VDMFGMHZOQLODC-ZAKLUEHWSA-N	184.191	-0.136	30	1	ABEF	
OC=C[C@H](O)C#CC#C[C@H](O)CCO	2356754443	CKUNPXPVCIRLJJ-ZJUUUORDSA-N	196.202	-0.831	30	1	ABEF	
COC1=C(O)C(=O)[C@]2(C)O[C@@H]2C1=O	31392455	MCUVXXYOZCGKSY-SFYZADRCSA-N	184.147	-0.288	30	1	ABEF	
O=C1C=C2C(=NC[C@@H]2O)CC1=O	5134833	PTQNKGWWIYGAAE-QMMMGPOBSA-N	165.148	-0.730	30	1	ABEF	endogenous,in-vitro
N#C[C@@H]1CS[C@H]2CC[C@H](N)C(=O)N21	52565999	YBMIIKPMBYMROG-VQVTYTSYSA-N	197.263	-0.099	30	1	ABEF	
O=C1C=CN(COCCO)C(=O)C1	100066894	YYJYNFGZBONUOI-UHFFFAOYSA-N	185.179	-0.732	30	1	ABEF	
C#CB(OC)OC	196266140	YFPCEHYQOZTBND-UHFFFAOYSA-N	97.910	-0.060	30	1	ABEF	in-vitro
C[C@]12O[C@@H]1[C@@H](O)C=C[C@H]2O	2356784961	QUYWCXRREJNAHZ-BDVNFPICSA-N	142.154	-0.565	30	1	ABEF	
N=C1C(=O)[C@@H]2O[C@@H]2C(O)=C1C(=O)O	2356328219	QJFZKSRLKQBTDQ-RITPCOANSA-N	183.119	-0.747	30	1	ABEF	
O=C(NO)[C@H]1COC(c2ccco2)=N1	26937848	TYDQMRMSGDRPON-RXMQYKEDSA-N	196.162	-0.070	30	1	ABEF	
CCOC(=O)CNC(=O)N1C[C@H]1C#N	27560360	VAPBVKRMZDEWNU-TZRNXQDGSA-N	197.194	-0.533	30	1	ABEF	
CCCC[C@]1(O)NC(=O)[C@H]2O[C@H]21	1857641026	ABIFCFYADLKZLB-SHYZEUOFSA-N	171.196	-0.238	30	1	ABEF	
CN(O)C(=O)CCOP(=O)(O)O	1772622361	UVNRULWUEZVVJU-UHFFFAOYSA-N	199.099	-0.667	30	1	ABEF	
CN(O)C(=O)CCCP(=O)(O)O	29057744	OXDGJHZVDJQJCC-UHFFFAOYSA-N	197.127	-0.208	30	1	ABEF	
C[C@@H](O)C#CCCO	165969171	DUTVPTOXFQPHKZ-ZCFIWIBFSA-N	114.144	-0.247	30	1	ABEF	
O=C(O)/C=C/C(=O)CC(=O)O	1529385	SOXXPQLIZIPMIZ-OWOJBTEDSA-N	158.109	-0.329	30	1	ABEF	in-vitro
C[C@]12O[C@@]1(C)[C@H]1C(=O)OC[C@H]1C2=O	17107228	RFDCJNGGZLEIHA-UVYAHXQWSA-N	182.175	-0.094	30	1	ABEF	
CC(=O)N(O)C/C=C/P(=O)(O)O	13644038	LJCWFOKLHHHANO-DUXPYHPUSA-N	195.111	-0.085	30	1	ABEF	
O=C1NOC/C(=N/O)N1	33493908	XSWYCDWEDMSEBU-UHFFFAOYSA-N	131.091	-0.982	30	1	ABEF	
CO/N=C(\C#N)C(=O)NCC#N	103199971	JURCQQRTWWLWHP-BJMVGYQFSA-N	166.140	-0.848	30	1	ABEF	
C#[N+][C@]12C=C[C@](O)([C@H](C)O)[C@H]1O2	238778757	HBFFRLYHKVDUMQ-YWIQKCBGSA-N	168.172	-0.274	30	1	ABEF	
N#C[C@]12C[C@@]3(/C=C/C(=O)O)O[C@H]3[C@H]1O2	238742231	NDXCUYIYFHYORP-DEKHIZDJSA-N	193.158	-0.170	30	1	ABEF	
CC(=O)OCC1=CC(=O)[C@@H]2O[C@H]2C1=O	2356845483	OFIASLDXZOETAM-IUCAKERBSA-N	196.158	-0.605	30	1	ABEF	
C[C@H](O)[C@@H](S)P(=O)(O)O	263614171	BRHOGAASLZJGAI-STHAYSLISA-N	172.142	-0.199	30	1	ABEF	in-vitro
CC1=CC(=O)[C@@H](C=O)NN1	958527459	VFKGQRLPVBYQBB-RXMQYKEDSA-N	140.142	-0.865	30	1	ABEF	
C[C@]12O[C@@H]1[C@H](O)C=C[C@H]2O	2356784962	QUYWCXRREJNAHZ-DBRKOABJSA-N	142.154	-0.565	30	1	ABEF	
C#CC#C[C@@H](O)CCO	15270336	VTFRDZFVCKUXNE-SSDOTTSWSA-N	124.139	-0.634	30	1	ABEF	endogenous,in-man
CC1=C(C[C@@H](C)O)O[C@@H](O)C1=O	2356324370	QTTCVLNLAFARBW-SPGJFGJESA-N	172.180	-0.051	30	1	ABEF	
C=N[C@]12C=C[C@](O)([C@H](C)O)[C@@H]1O2	2356494099	RYEOWDOXPQFCKX-XAMCCFCMSA-N	169.180	-0.536	30	1	ABEF	
COC(=O)C1=C[C@H](C)[C@H](O)[C@H]2O[C@@H]12	2356347608	VDMFGMHZOQLODC-YDLFOAGRSA-N	184.191	-0.136	30	1	ABEF	
NC(=S)NN/C=C1\C=CC=CC1=O	13130087	TWJNYQYKLVMPRX-AATRIKPKSA-N	195.247	-0.097	30	3	ABEF	
C=NC1=C[C@H](O)[C@](O)(C=CC(=O)O)C1	2356641028	YPKSIGANYKSZOH-CBAPKCEASA-N	197.190	-0.293	30	1	ABEF	
O=C1C[C@H](CO)NC=C1O	9915899	HDFFVGSQUQVTJK-SCSAIBSYSA-N	143.142	-0.691	30	1	ABEF	
C[C@H]1O[C@H]1S(=O)(=O)N(C)C	26378262	HPOJPTUGKUSGRP-UHNVWZDZSA-N	165.214	-0.377	30	1	ABEF	
CC(=O)C#CC1=C[C@H](O)[C@@H]2O[C@@H]2[C@H]1O	2356648305	WAMLPDYUAZSUNU-AATLWQCWSA-N	194.186	-0.992	30	1	ABEF	
CC#CC#CC#C[C@H](O)CCO	13433830	DOVXBBDNHRIRKJ-JTQLQIEISA-N	162.188	-0.240	30	1	ABEF	
C[C@@H](O)[C@H](O)C#CC#CCCO	2356719514	AESKCQSUIOKQIH-RKDXNWHRSA-N	168.192	-0.883	30	1	ABEF	
C#CSc1c[nH]c(=O)[nH]c1=O	27647346	ZELPNYHJNJRUJU-UHFFFAOYSA-N	168.177	-0.254	30	1	ABEF	
CC=CC1=C[C@@H](O)[C@@H](O)C1=O	2356723105	ZAGNSSSEBATPLU-HTRCEHHLSA-N	154.165	-0.207	30	1	ABEF	
C[N+](C)(C)CC#CCN1OCCC1=O	25984597	VMJUMJZAOIVNNS-UHFFFAOYSA-N	197.258	-0.140	30	1	ABEF	
CC(=O)C#CC1=C[C@H](O)[C@@H]2O[C@H]2[C@H]1O	2356648308	WAMLPDYUAZSUNU-XKNYDFJKSA-N	194.186	-0.992	30	1	ABEF	
N[C@@H]1C(=O)C=CC=C1C(=O)O	100084828	RVCNGLBZLLWEIQ-LURJTMIESA-N	153.137	-0.536	30	1	ABEF	in-vitro
C=C(N)CC(=O)O	5157354	CYRZPEIALWEMOP-UHFFFAOYSA-N	101.105	-0.067	30	1	ABEF	in-vitro
CN1[C@H]2CC(O)C[C@@H]1[C@H]1O[C@@H]21	21985914	FIMXSEMBHGTNKT-UPGAHCIJSA-N	155.197	-0.409	30	1	ABEF	biogenic,in-vitro
C[C@H](O)C[C@H](N)C=O	238749471	BBNLJZVJTSIXLD-WHFBIAKZSA-N	117.148	-0.717	30	1	ABEF	
O=C1[C@@H]2C[C@H](CCN2)N1O	100735570	TVHDOQRUZFTFEE-WHFBIAKZSA-N	142.158	-0.662	30	1	ABEF	
C=CCNC(=O)ON1C(=O)CCC1=O	1624164	HZOPATIHELMVJK-UHFFFAOYSA-N	198.178	-0.037	30	1	ABEF	
O=C(O)C(=O)C=C1CC[C@H](O)[C@@H]2O[C@@H]12	2356342581	AWPQUULTGMQXTH-GEVIPFJHSA-N	198.174	-0.511	30	1	ABEF	
C[C@H](O)C#CCCO	165969290	DUTVPTOXFQPHKZ-LURJTMIESA-N	114.144	-0.247	30	1	ABEF	
C=NC1=C[C@H](O)[C@@](O)(C=CC(=O)O)C1	2356641029	YPKSIGANYKSZOH-IONNQARKSA-N	197.190	-0.293	30	1	ABEF	
C=N[C@]12C=C[C@](O)([C@@H](C)O)[C@@H]1O2	2356494097	RYEOWDOXPQFCKX-KVPKETBZSA-N	169.180	-0.536	30	1	ABEF	
O=C1C=C2C(=NC[C@H]2O)CC1=O	5157167	PTQNKGWWIYGAAE-MRVPVSSYSA-N	165.148	-0.730	30	1	ABEF	endogenous,in-vitro
C[C@H](O)C(=O)C=C[C@@H]1NC=CO1	2356684221	OLIXNVOLOQLGMZ-POYBYMJQSA-N	169.180	-0.090	30	1	ABEF	
NC[C@H](CS)CCC(N)=O	27099156	ICSUEWGJIMBHEB-RXMQYKEDSA-N	162.258	-0.243	30	1	ABEF	
CC(=O)O/N=C(/c1cnc[nH]1)[N+](=O)[O-]	40764096	PGRNXOBNEACSER-TWGQIWQCSA-N	198.138	-0.089	30	1	ABEF	
CN/C(=N\O)NCCN(C)C	45190256	ZMFCMGKXJWUSQB-UHFFFAOYSA-N	160.221	-0.898	30	1	ABEF	
N=C1C(C(=O)O)=C(O)[C@@H]2O[C@@H]2[C@H]1O	2356543199	IFMVUTNKEOCTHY-HCWXCVPCSA-N	185.135	-0.955	30	1	ABEF	
CNC(=O)N1C[C@@H]1C#N	27557724	WEQIAZAZNSPRDD-WSAWMEMJSA-N	125.131	-0.466	30	1	ABEF	
C=C(C)C#C[C@H]1[C@H](O)[C@H](O)C=C[C@H]1O	2356875414	ZPYFIPQZEARZFJ-DBIOUOCHSA-N	194.230	-0.165	30	1	ABEF	
COC1=CC(=O)[C@@](C)(CO)[C@@H]1CO	2356840639	MSZSQOJGELKKNS-MUWHJKNJSA-N	186.207	-0.294	30	1	ABEF	
O=C(O)/C=C/C#CC#CCO	238764321	GKFXZHLOGJDYKO-GQCTYLIASA-N	150.133	-0.374	30	1	ABEF	
O=C1C=CC(O)(C#CCO)C=C1	1860498	HYMUYMHBNHXVCF-UHFFFAOYSA-N	164.160	-0.592	30	1	ABEF	
C=CC(=O)[C@@H](N)CO	116725649	UCJPATVGPSMUQX-BYPYZUCNSA-N	115.132	-0.939	30	1	ABEF	in-vitro
CC(=O)OCC1=CC(=O)[C@@H]2O[C@@H]2C1=O	2356845482	OFIASLDXZOETAM-DTWKUNHWSA-N	196.158	-0.605	30	1	ABEF	
OCC1=CC(=NO)[C@@H](O)C=C1	2356328514	WTRMKZGASMSMCW-ZETCQYMHSA-N	155.153	-0.334	30	1	ABEF	
CC(=O)N[C@H](CS)CCC(N)=O	27088537	ZRIGDPJLTDWUJF-LURJTMIESA-N	190.268	-0.314	30	1	ABEF	
C=C1C[C@@H]1[C@@](O)(CC(=O)O)C(=O)O	59065133	HVURSLAWIDCRKB-XNCJUZBTSA-N	186.163	-0.147	30	1	ABEF	in-vitro
O1C2C1C1OC1C1OC1C1OC21	1863451	HJMUDJLOEPXOET-UHFFFAOYSA-N	168.148	-0.930	30	1	ABEF	
COC(=O)C#CC1(O)C=CC(=O)C=C1	1862798	SBCNOLLKGYTHEH-UHFFFAOYSA-N	192.170	-0.411	30	1	ABEF	
O=C(O)C(=O)/C=C(/C=C/O)C(=O)O	31502562	QZWBTDVXBPUISR-XLFBNKDWSA-N	186.119	-0.277	30	1	ABEF	
N[C@H](C=O)CC1=CC(=O)C(O)=CC1=O	95662011	WSIFLEKTMUUZFR-LURJTMIESA-N	195.174	-0.577	30	1	ABEF	in-vitro
C[C@@](C#N)(NO)[C@](C)(C#N)NO	1858622	SUUMKLNUDQNQQK-WDSKDSINSA-N	170.172	-0.491	30	1	ABEF	
C=C1C[C@H]1[C@H](C(=O)O)C(=O)C(=O)O	59065475	CZHVVOQJNLDEEU-UHNVWZDZSA-N	184.147	-0.083	30	1	ABEF	in-vitro
C[C@@H]1O[C@@H]1C(=O)P(=O)(O)O	1645385	WWXADXJEBNSJDO-HRFVKAFMSA-N	166.069	-0.522	30	1	ABEF	
C[C@@H](O)C[C@H](N)C=O	238748891	BBNLJZVJTSIXLD-UHNVWZDZSA-N	117.148	-0.717	30	1	ABEF	
C=C1N=C2NC(=N)NN2C(=O)[C@H]1CC	958004549	UOFYPIHANJKBBX-YFKPBYRVSA-N	193.210	-0.233	30	1	ABEF	
N[C@@H](Cc1ccc(O)cc1)[C@H](O)C=O	98209264	NRVTUDHUXQCQSW-VHSXEESVSA-N	195.218	-0.178	30	1	ABEF	in-vitro
CC(=O)N(CC#CCN(C)C)C(C)=O	27651983	WXPYSTCSWHWQCS-UHFFFAOYSA-N	196.250	-0.054	30	1	ABEF	
O=C1[C@@H]2C[C@@H](CCN2)N1O	11688675	TVHDOQRUZFTFEE-UHNVWZDZSA-N	142.158	-0.662	30	1	ABEF	
COCc1no[n+]([O-])c1C#N	40900074	CTIBMRBGICVBKW-UHFFFAOYSA-N	155.113	-0.674	30	1	ABEF	
O=C(O)C(=O)C=C1CC[C@H](O)[C@H]2O[C@H]12	2356342582	AWPQUULTGMQXTH-UIISKDMLSA-N	198.174	-0.511	30	1	ABEF	
CC(=O)C#CC1=C[C@H](O)[C@@H]2O[C@H]2[C@@H]1O	2356648306	WAMLPDYUAZSUNU-JXUBOQSCSA-N	194.186	-0.992	30	1	ABEF	
O=C1C=CC=CC1=C1N[C@H](CO)CO1	2356341002	DAQMIIGDXYJQEL-SSDOTTSWSA-N	193.202	-0.126	30	1	ABEF	
CO/N=C(\C#N)C(=O)NC1=NOCC1	103180375	QZJOKQBTCDVYLF-BJMVGYQFSA-N	196.166	-0.638	30	1	ABEF	
Nc1ncnc2ncc(/C=N\O)nc12	27325252	VLTYWMDBZQFSAV-OIXVIMQBSA-N	190.166	-0.190	30	1	ABEF	
[N]NC1C=CC(=O)C=C1	2356861229	UGVBYLCXNPJJLU-UHFFFAOYSA-N	122.127	-0.377	30	1	ABEF	
NC(=S)/N=C1/C=C[C@H]2CO[C@@H]1O2	1857628331	JTETVQDCGGRHOM-SIRJTLBZSA-N	184.220	-0.018	30	1	ABEF	
N#[N+]CC(=O)CC[C@H](N)C(=O)O	3869359	UUTYCZUIECRVAL-YFKPBYRVSA-O	172.164	-0.399	30	1	ABEF	in-vitro
CNC(=O)C[S+](C)C	197224659	BGOZKDGCFVNBDE-UHFFFAOYSA-O	134.224	-0.390	30	1	ABEF	
O=C1[C@@H]2C[C@H](CN2)CN1O	101240173	MNFGGTHYHXZMPO-UHNVWZDZSA-N	142.158	-0.804	30	1	ABEF	
O=C(O)/C=C\C1=CC(=O)C(O)=C[C@@H]1O	59211640	ZDUUJTSRZWILGW-UDIFJAKLSA-N	196.158	-0.061	30	1	ABEF	in-vitro
N[C@@H](CS)C(=O)NC=C(O)O	69486622	QDRAQBYFAPIHRX-VKHMYHEASA-N	178.213	-0.725	30	1	ABEF	endogenous,in-vitro
C[C@@H](O)C(=O)C=C[C@@H]1NC=CO1	2356684220	OLIXNVOLOQLGMZ-HTRCEHHLSA-N	169.180	-0.090	30	1	ABEF	
N#CCN=NNc1[nH]cnc1C(N)=O	1857647633	HMUAURXWIFHOID-UHFFFAOYSA-N	193.170	-0.189	30	1	ABEF	
O=C1COC[C@@H]1S	95620496	CBMFNAVNFZNJMZ-BYPYZUCNSA-N	118.157	-0.116	30	1	ABEF	endogenous,in-man
N#Cc1c(N)[nH]c(CC(N)=O)c1O	957942126	ZZAJOCWWIINJDN-UHFFFAOYSA-N	180.167	-0.798	30	1	ABEF	
C#CCCO[C@@H]1C=CC(=O)[C@@H](CO)O1	1772630654	JSWHBBARAZVVMN-ZJUUUORDSA-N	196.202	-0.131	30	1	ABEF	
C/C(=N\O)C(=O)NCCC(=O)O	1772655220	NLJIDSXDOAPAJN-XBXARRHUSA-N	174.156	-0.573	30	1	ABEF	
CCCNC(=O)[C@@H](N)CC#CCN	1772581655	BCNLZBDXHZIZEB-QMMMGPOBSA-N	183.255	-0.808	30	1	ABEF	
N#C[C@@H]1CS[C@H]2CC[C@@H](N)C(=O)N21	42889666	YBMIIKPMBYMROG-QYNIQEEDSA-N	197.263	-0.099	30	1	ABEF	
CN(C)CCn1cc[n+](C)c1/C=N/O	6068537	FNVJSFQOBMVCRD-UHFFFAOYSA-O	197.262	-0.318	30	1	ABEF	
C/N=C(\N)NCCCc1c[nH]cn1	29215425	BDCZRBRMRNIOFR-UHFFFAOYSA-N	181.243	-0.124	30	1	ABEF	
COC(=O)C1=C[C@H](C)[C@H](O)[C@@H]2O[C@H]12	2356347605	VDMFGMHZOQLODC-JPCMASIJSA-N	184.191	-0.136	30	1	ABEF	
CC(=O)O[C@]1(C#N)C[C@H]2O[C@H]1[C@H]1N[C@H]12	254140770	BKYGZUUGBIPLDQ-QVWMKHDWSA-N	194.190	-0.677	30	1	ABEF	
OSC[C@@H](O)[C@H](O)CS	6360530	MFLGZMZEMVZQCC-QWWZWVQMSA-N	170.255	-0.156	30	1	ABEF	in-vitro
O=C(O)C[n+]1ccc(/C=N/O)cc1	45245784	LPYSGCQDPLPNOT-UHFFFAOYSA-O	181.171	-0.133	30	1	ABEF	
C=N[C@@]12C=C[C@@](O)([C@H](C)O)[C@@H]1O2	238782947	RYEOWDOXPQFCKX-RULNZFCNSA-N	169.180	-0.536	30	1	ABEF	
CN(C)C(=N)/C=N/O	73310553	KBDXHUJHYQKHAX-CDQZVZQVSA-N	115.136	-0.015	30	1	ABEF	
C#CCN[C@@H](Cc1cnc[nH]1)C(=O)O	5827995	SVZLFLOVBBGVRX-QMMMGPOBSA-N	193.206	-0.372	30	1	ABEF	
N#[N+]CC(=O)CC[C@@H](N)C(=O)O	3869360	UUTYCZUIECRVAL-RXMQYKEDSA-O	172.164	-0.399	30	1	ABEF	
CCCC[C@@]1(O)NC(=O)[C@H]2O[C@H]21	1857641025	ABIFCFYADLKZLB-BBVRLYRLSA-N	171.196	-0.238	30	1	ABEF	
COC1=CC(=O)C=C[C@@H]1N[N]	2356828044	IRQORCLDZBTRNQ-LURJTMIESA-N	152.153	-0.403	30	1	ABEF	
CC#CC#CC#CC(=O)CCO	14447572	HVLHIHDLIMBXCY-UHFFFAOYSA-N	160.172	-0.032	30	1	ABEF	
NC(=S)NNC1=CC(=O)CCC1	169721099	DGPXORDYODTKDF-UHFFFAOYSA-N	185.252	-0.039	30	1	ABEF	
C#CCO[C@@H]1CN(C)CCO1	2356284087	NKSXHZWPPQYCEB-QMMMGPOBSA-N	155.197	-0.076	30	1	ABEF	
O=C(O)/C=C\C#CC#CCO	14495069	GKFXZHLOGJDYKO-XQRVVYSFSA-N	150.133	-0.374	30	1	ABEF	endogenous,in-man
CC=CC1=C[C@H](O)[C@H](O)C1=O	2356723108	ZAGNSSSEBATPLU-XPUUQOCRSA-N	154.165	-0.207	30	1	ABEF	
CC1=C(C[C@H](C)O)O[C@@H](O)C1=O	2356324367	QTTCVLNLAFARBW-RNHFCUEFSA-N	172.180	-0.051	30	1	ABEF	
N[C@H]1C=C(CC(=O)O)C(=O)C1	26396985	WDWSAECDGKASJI-YFKPBYRVSA-N	155.153	-0.312	30	1	ABEF	
O=C1[C@H]2C[C@@H](CN2)CN1O	101240187	MNFGGTHYHXZMPO-CRCLSJGQSA-N	142.158	-0.804	30	1	ABEF	
C[S+](C)C[C@H](O)C[C@H](N)C(=O)O	15121163	AANUHWSTTDENRF-RITPCOANSA-O	194.276	-0.973	30	1	ABEF	
C#CC[n+]1ccc(N)c(N)c1	73198508	PGFZQLNFAHQPBF-UHFFFAOYSA-O	148.189	-0.228	30	1	ABEF	
C#CCNC(=O)CCP(=O)(O)O	1772578909	YCQCODJVRPWOSF-UHFFFAOYSA-N	191.123	-0.696	30	1	ABEF	
CC#Cc1nc2c(O)nc(N)nc2[nH]1	587953487	MEWBGRYATLLHQM-UHFFFAOYSA-N	189.178	0.012	30	1	ABEF	
OCC=CC#CC#C[C@H](O)CCO	2356430753	PMUZCSDPAFASTR-JTQLQIEISA-N	180.203	-0.715	30	1	ABEF	
C[C@H](O)C=C[C@](O)(CO)[C@@H]1O[C@H]1C	2356375350	ZXCYAEKEHIEQHD-MAUMQABQSA-N	188.223	-0.566	30	1	ABEF	
C[C@H]1OC(O)=CC(=O)[C@@H]1O	105574455	IZJGBZPUQIRBSK-AWFVSMACSA-N	144.126	-0.266	30	1	ABEF	
CC(C)(N1C[C@H]1C(N)=O)N1C[C@@H]1C#N	250698895	RPZOFMHRRHHDPZ-DXMDNBGTSA-N	194.238	-0.900	30	1	ABEF	
C[C@]12O[C@@H]1[C@H](O)C=C[C@@H]2O	2356784964	QUYWCXRREJNAHZ-XZBKPIIZSA-N	142.154	-0.565	30	1	ABEF	
C/C=N\N	60179030	SFYLHIMXJQGKGZ-RQOWECAXSA-N	58.084	-0.049	30	1	ABEF	in-vitro
C=C(C)C#C[C@@H]1[C@H](O)C=C[C@@H](O)[C@@H]1O	2356875415	ZPYFIPQZEARZFJ-GWOFURMSSA-N	194.230	-0.165	30	1	ABEF	
N/C(=N\N=C\c1ccco1)NO	71333531	WIUGRDSLULCDKV-XBXARRHUSA-N	168.156	-0.093	30	1	ABEF	
C#CCN=c1[nH]cc(C#N)c(=N)[nH]1	1857613228	ITONLPRIDMDWMU-UHFFFAOYSA-N	173.179	-0.772	30	1	ABEF	
C[C@H](O)C=C[C@](O)(CO)[C@@H]1O[C@@H]1C	2356375348	ZXCYAEKEHIEQHD-KDXUFGMBSA-N	188.223	-0.566	30	1	ABEF	
C[C@@H](O)/C=C\C(=O)C(=O)O	59206499	KREFNAFBEMTFJQ-BLDZNJJUSA-N	144.126	-0.423	30	1	ABEF	in-vitro
N=C(N)N1CCC[C@H](C[C@H](N)C=O)C1	98208002	IRUHYIZUOLOUAT-SFYZADRCSA-N	198.270	-0.492	30	1	ABEF	in-vitro
CC[C@@H]1NC(=S)NC(=O)[C@H]1C#N	26579827	GLBUNNIPERPWCK-WHFBIAKZSA-N	183.236	-0.091	30	1	ABEF	
CC=CC1=C(CO)[C@H](O)[C@@H]2O[C@@H]2[C@@H]1O	2356853053	QVUUTMGAHHMHQA-RGOKHQFPSA-N	198.218	-0.646	30	1	ABEF	
N=C(NCCS)NCCCN	95587683	DKHKFFGDOQRHCW-UHFFFAOYSA-N	176.289	-0.621	30	1	ABEF	
CC(=O)O[C@@H]1C=COC=C(CO)C1=O	1857535578	PVRXELCLKZRFCG-MRVPVSSYSA-N	198.174	-0.093	30	1	ABEF	
O=[N+]([O-])OC[C@@H](CS)O[N+](=O)[O-]	33966281	JURUWVOVERWTAJ-VKHMYHEASA-N	198.156	-0.299	30	1	ABEF	
C[C@H](C=O)/C(O)=C\C(=O)C(=O)O	100194940	HUERLDOVKZMNGE-FTXHYJFRSA-N	172.136	-0.083	30	1	ABEF	in-vitro
O=C(O)[C@H](O)CC=CC#CC#CCO	2356773947	NCVGIWMSTWRQMB-SECBINFHSA-N	194.186	-0.623	30	1	ABEF	
COC1=CC=C(C(=O)O)C(=O)[C@@H]1N[N]	2356844332	NTUPAAZFXRDAML-ZCFIWIBFSA-N	196.162	-0.948	30	1	ABEF	
C[C@]12O[C@@H]1[C@@H](O)C=C[C@@H]2O	2356784963	QUYWCXRREJNAHZ-VWDOSNQTSA-N	142.154	-0.565	30	1	ABEF	
C=C1C[C@@H]1[C@@H](C(=O)O)[C@H](O)C(=O)O	59064659	HEWAJTLQEJUAGF-JKUQZMGJSA-N	186.163	-0.291	30	1	ABEF	in-vitro
O[C@@H]1C[S@+]2CCCC[C@H]2[C@@H]1O	16052329	CTIJTKTUZSCTEC-UVMAFCGOSA-N	175.273	-0.107	30	1	ABEF	in-vitro
CC[C@H]1NC(=S)NC(=O)[C@@H]1C#N	26579826	GLBUNNIPERPWCK-RFZPGFLSSA-N	183.236	-0.091	30	1	ABEF	
COC1=CC=C(C(=O)O)C(=O)[C@H]1N[N]	2356844331	NTUPAAZFXRDAML-LURJTMIESA-N	196.162	-0.948	30	1	ABEF	
CC(=O)N(O)CCCN	59065240	GESGFMPICZBILN-UHFFFAOYSA-N	132.163	-0.427	30	1	ABEF	in-vitro
O=CNC(CS)=C(O)O	69488741	HLXQERKSQUDBSN-UHFFFAOYSA-N	149.171	-0.053	30	1	ABEF	endogenous,in-vitro
CC(=O)N[C@H](C=O)CCC(=O)O	113298640	GVFSXHQRXWYSCJ-LURJTMIESA-N	173.168	-0.445	30	1	ABEF	
C[C@H]1O[C@@H]1C(=O)P(=O)(O)O	1645386	WWXADXJEBNSJDO-GBXIJSLDSA-N	166.069	-0.522	30	1	ABEF	
C/C(=N\O)C(=O)NCCCC(=O)O	1772579660	XGQVBXZBABSITK-WEVVVXLNSA-N	188.183	-0.183	30	1	ABEF	
CCC#CC#CC#CC(N)=O	64633851	ICLHBUBHBUZPFH-UHFFFAOYSA-N	145.161	-0.108	30	1	ABEF	in-vitro
CC(C)=NNC(=N)c1nonc1N	82053127	YIEKEYNQGZQQMN-UHFFFAOYSA-N	182.187	-0.037	30	1	ABEF	
CCN(C)Cc1no[n+]([O-])c1C#N	1772598231	ATWPCJOOPIGZNW-UHFFFAOYSA-N	182.183	-0.369	30	1	ABEF	
OCC=CC#CC#CC[C@H](O)CO	2356624751	OBLUVUJNAGOBPQ-JTQLQIEISA-N	180.203	-0.715	30	1	ABEF	
O=C1C=C2C[C@H](C(=O)O)N=C2CC1=O	169693496	QIPLCSYNRWBKPG-ZCFIWIBFSA-N	193.158	-0.247	30	1	ABEF	
CO[P@](=O)(O)OCCN=CNN	2356306305	KANPHVHNGVDTMU-UHFFFAOYSA-N	197.131	-0.759	30	1	ABEF	
COC(=O)C1=C[C@H](C)[C@H](O)[C@@H]2O[C@@H]12	2356347606	VDMFGMHZOQLODC-PSQAKQOGSA-N	184.191	-0.136	30	1	ABEF	
C#CC=C[C@H](O)[C@H](C)O	2356444833	KTHGADVRJTUCAI-BQBZGAKWSA-N	126.155	-0.083	30	1	ABEF	
C[C@@H](O)C[C@@H](N)C=O	2356391742	BBNLJZVJTSIXLD-RFZPGFLSSA-N	117.148	-0.717	30	1	ABEF	
O=C(O)C[n+]1cccc(/C=N/O)c1	45254837	KXZCMWIDBSTCNI-RUDMXATFSA-O	181.171	-0.133	30	1	ABEF	
O=C1[C@H]2C[C@@H](CCN2)CN1O	101240195	NLHZRQIUZGBVKY-PHDIDXHHSA-N	156.185	-0.414	30	1	ABEF	
C=C1C[C@H]1[C@@](O)(CC(=O)O)C(=O)O	59065136	HVURSLAWIDCRKB-XRGYYRRGSA-N	186.163	-0.147	30	1	ABEF	in-vitro
CC=CC1=C(CO)[C@H](O)[C@@H]2O[C@H]2[C@@H]1O	2356853051	QVUUTMGAHHMHQA-KATARQTJSA-N	198.218	-0.646	30	1	ABEF	
O=C(O)C/N=C/P(O)O	101300560	ZMTHCHKLGKIBIN-DUXPYHPUSA-N	151.058	-0.604	30	1	ABEF	
O=C[C@@H]1CC[C@H](O)C[C@H]1O	2356473232	YAJMJAKZHAHQFS-LYFYHCNISA-N	144.170	-0.293	30	1	ABEF	
OC=C[C@@H](O)C#CC#C[C@H](O)CCO	2356754441	CKUNPXPVCIRLJJ-UWVGGRQHSA-N	196.202	-0.831	30	1	ABEF	
CC(=O)N(O)COCP(=O)(O)O	29057473	ASKKBJYATYHTOH-UHFFFAOYSA-N	199.099	-0.667	30	1	ABEF	
C#C[C@](C)(O)C[C@H](N)C(=O)O	238731825	PDEQNWFUJRROAD-FSPLSTOPSA-N	157.169	-0.827	30	1	ABEF	
C=C1NN(C)C(=O)CC1=O	957698225	VCBRABOQVIJPSK-UHFFFAOYSA-N	140.142	-0.564	30	1	ABEF	
CC#CC#CC#CC#CC=C[C@H](O)CO	2356540951	MFRWDMJUJXYQRE-ZDUSSCGKSA-N	198.221	-0.071	30	1	ABEF	
N#CCOC[C@H](O)C[n+]1ccccc1	95563908	MPSLUYZOSZOJCD-SNVBAGLBSA-N	193.226	-0.125	30	1	ABEF	
C#CC[N+](C)(C)NCCC(=O)O	169309023	ZBSYXNJQEUVEBV-UHFFFAOYSA-O	171.220	-0.325	30	1	ABEF	
O=C1C=C(N2CC2)C(N2CC2)=CC1=O	1541434	GUDSBLQNAABXPS-UHFFFAOYSA-N	190.202	-0.463	30	1	ABEF	
O=C1C=CC=CC1=C1N[C@@H](CO)CO1	2356341003	DAQMIIGDXYJQEL-ZETCQYMHSA-N	193.202	-0.126	30	1	ABEF	
C[C@H](O)/C=C\C(=O)C(=O)O	59206497	KREFNAFBEMTFJQ-SWOZAWMQSA-N	144.126	-0.423	30	1	ABEF	in-vitro
COC(=O)N(O)C(C)=O	95909270	SXERDDNDADXSNW-UHFFFAOYSA-N	133.103	-0.010	30	1	ABEF	biogenic,in-vitro
O=C1[C@@H]2C[C@@H](CCN2)CN1O	27858172	NLHZRQIUZGBVKY-RITPCOANSA-N	156.185	-0.414	30	1	ABEF	
CCCC[C@]1(O)NC(=O)[C@@H]2O[C@H]21	2356728146	ABIFCFYADLKZLB-ATRFCDNQSA-N	171.196	-0.238	30	1	ABEF	
CC1=C(O)C(=O)C[C@H](O)C1=O	2031372	CWBLUSPNRBEFNW-BYPYZUCNSA-N	156.137	-0.279	30	1	ABEF	in-vitro
C#CCNC(=O)/C(C#N)=N/OC	103187645	NPWFEINLIVQTLL-UXBLZVDNSA-N	165.152	-0.738	30	1	ABEF	
CC(=O)O[C@@]1(C#N)C[C@H]2O[C@@H]1[C@@H]1N[C@@H]21	195499352	BKYGZUUGBIPLDQ-ANZWQOBJSA-N	194.190	-0.677	30	1	ABEF	
O=[N+]([O-])OC[C@H](CS)O[N+](=O)[O-]	33966282	JURUWVOVERWTAJ-GSVOUGTGSA-N	198.156	-0.299	30	1	ABEF	
O=C1C[C@](O)(CO)CC(O)=C1O	535385373	OWHGXOODGNBQRG-ZETCQYMHSA-N	174.152	-0.600	30	1	ABEF	in-vitro
NC[C@H](CS)CCS(=O)(=O)O	13780949	OKOJZTYYCDTNNN-RXMQYKEDSA-N	199.297	-0.231	30	1	ABEF	
NC(=NO)c1[nH]ccc(=O)c1O	1857748495	PDQBOZVWQDEXMY-UHFFFAOYSA-N	169.140	-0.825	30	1	ABEF	
O=C(O)C(=O)/C=C\C(=C/O)[N+](=O)[O-]	34951246	UDOBAQIWFWMQMT-BXTBVDPRSA-N	187.107	-0.128	30	1	ABEF	in-vitro
CC(=O)C=CC(=O)CO	2356380305	ZWVZCLKOCMWAKG-UHFFFAOYSA-N	128.127	-0.307	30	1	ABEF	
N#C[C@@H](N=O)C(N)=S	198832103	DQQLSOJFWHISIB-UWTATZPHSA-N	129.144	-0.069	30	1	ABEF	
O=C(NO)c1ccc(=O)n(O)c1	299835071	KDUKHBYMSNCPCJ-UHFFFAOYSA-N	170.124	-0.795	30	1	ABEF	
C[C@H]1C(=O)C(=O)C=CN1CCO	957689025	MJFSBGDCJAGLBW-LURJTMIESA-N	169.180	-0.665	30	1	ABEF	
COC1=CC(=O)C=C[C@H]1N[N]	2356828045	IRQORCLDZBTRNQ-ZCFIWIBFSA-N	152.153	-0.403	30	1	ABEF	
O=C(O)C=CC1=CC(=O)C[C@@H]1O	2356655079	WONDPHGHRLIPCB-ZETCQYMHSA-N	168.148	-0.113	30	1	ABEF	
C#CCN(C)c1nc(=N)c(C#N)c[nH]1	1857605661	ZOPHGHXJLPUSNW-UHFFFAOYSA-N	187.206	-0.170	30	1	ABEF	
N#CC[C@@H](N)N=O	957756877	XMUWHCGTBAABPH-VKHMYHEASA-N	99.093	-0.049	30	1	ABEF	
CC(NC(=O)[C@@H](N)CS)=C(O)O	69486585	OWAUDJYEHJKSOH-BYPYZUCNSA-N	192.240	-0.335	30	1	ABEF	endogenous,in-vitro
C[C@@H](S)C[C@@H]1NC(=O)NC1=O	13548782	AZVYKZVXFUFETE-DMTCNVIQSA-N	174.225	-0.097	30	1	ABEF	in-vitro
N=C1C(=O)[C@H]2O[C@@H]2C(O)=C1C(=O)O	2356328218	QJFZKSRLKQBTDQ-PHDIDXHHSA-N	183.119	-0.747	30	1	ABEF	
CC(C)OCN/C(N)=N\C#N	5810821	HXAVXAJXDCCQRS-UHFFFAOYSA-N	156.189	-0.246	30	1	ABEF	
OCC[n+]1ccc(/C=N/O)cc1	45245317	WMYQHVTWZVTWQX-UHFFFAOYSA-O	167.188	-0.226	30	1	ABEF	
O=C(O)C=CC#CC#CC#CCO	2356661854	SQGFWQFCUSBJRC-UHFFFAOYSA-N	174.155	-0.370	30	1	ABEF	
O=C(O)C1=CC=CC(=O)C1=O	39066246	DVHJEJFVJPGNQK-UHFFFAOYSA-N	152.105	-0.295	30	1	ABEF	biogenic,in-vitro
CO[C@@H](C[S+](C)C)C(=O)O	15121166	JORHSWKJVXZNSG-YFKPBYRVSA-O	165.234	-0.036	30	1	ABEF	
C=C(C)C#C[C@]1(O)C[C@@H](O)C=C[C@H]1O	2356810828	BBVHOEGUFDBSEV-AXFHLTTASA-N	194.230	-0.021	30	1	ABEF	
C#CC=C[C@@H](O)[C@H](C)O	2356444834	KTHGADVRJTUCAI-NKWVEPMBSA-N	126.155	-0.083	30	1	ABEF	
CC(C)(N1C[C@H]1C#N)N1C[C@H]1C(N)=O	19319887	RPZOFMHRRHHDPZ-JBQBIKRASA-N	194.238	-0.900	30	1	ABEF	
OC1O[C@H](CS)[C@@H](CS)O1	58632676	URSOFHABYVLXDS-QWWZWVQMSA-N	182.266	-0.094	30	1	ABEF	in-vitro
C#C[C@@](C)(O)C[C@H](N)C(=O)O	2356501862	PDEQNWFUJRROAD-CAHLUQPWSA-N	157.169	-0.827	30	1	ABEF	
C#CO[C@@H]1CN[C@@H](C(=O)O)C1	263621042	SJLMKEOAQSEVOM-NTSWFWBYSA-N	155.153	-0.591	30	1	ABEF	in-vitro
C=C1C[C@@H]1[C@H](C(=O)O)[C@@H](O)C(=O)O	584879817	HEWAJTLQEJUAGF-HCWXCVPCSA-N	186.163	-0.291	30	1	ABEF	in-vitro
C[C@@H](CC(=O)C(=O)O)C(=O)CC=O	584905131	JDEHLHSRIXMJEO-YFKPBYRVSA-N	186.163	-0.176	30	1	ABEF	in-vitro
CC[C@@H](C(N)=O)[N+](C)(C)C	584904739	LPOFDMFKBRMZLU-LURJTMIESA-O	145.226	-0.044	30	1	ABEF	in-vitro
C[C@](C#N)(NO)[C@@](C)(C#N)NO	1858618	SUUMKLNUDQNQQK-PHDIDXHHSA-N	170.172	-0.491	30	1	ABEF	
O=C1N=C(CS)C[C@H](C(=O)O)N1	27903259	IVPIBCCTMWSTHB-SCSAIBSYSA-N	188.208	-0.076	30	1	ABEF	
NC(=S)N=C1C=C[C@H]2CO[C@@H]1O2	1772612049	JTETVQDCGGRHOM-UJURSFKZSA-N	184.220	-0.018	30	1	ABEF	
NC(=O)CC[C@@H](N)CS	27562006	OAMVCWOFTPKCOT-SCSAIBSYSA-N	148.231	-0.491	30	1	ABEF	
C=CCN1C(=O)N2CCC[C@@]2(O)C1=O	1857544916	ARENEMIVBIEHDX-SECBINFHSA-N	196.206	-0.081	30	1	ABEF	
C/C=N\NC(N)=S	40845149	OOPAKHKIEGNKDU-DJWKRKHSSA-N	117.177	-0.175	30	1	ABEF	in-vivo
C=C1C[C@@H]1[C@H](C(=O)O)[C@H](O)C(=O)O	59064654	HEWAJTLQEJUAGF-ZLUOBGJFSA-N	186.163	-0.291	30	1	ABEF	in-vitro
O=C(O)C#CC#CC#CC=CCO	2356740833	OACVFXANOMMFLA-UHFFFAOYSA-N	174.155	-0.370	30	1	ABEF	
CCOC(=O)CNC(=O)N1C[C@@H]1C#N	27560358	VAPBVKRMZDEWNU-OCAOPBLFSA-N	197.194	-0.533	30	1	ABEF	
O=C(NO)c1cccc(=O)n1O	299820849	CZVPFUHVAAJNNN-UHFFFAOYSA-N	170.124	-0.795	30	1	ABEF	
C#CCOC[n+]1ccn(C)c1/C=N/O	5764933	YDSFJKHMJKIHDA-UHFFFAOYSA-O	194.214	-0.272	30	1	ABEF	
CCOC(=O)C/C(=N/O)c1nnn[nH]1	64540321	NRUHGCWWOPOGAV-WTKPLQERSA-N	199.170	-0.669	30	1	ABEF	
O/C=C\[C@@H](O)C#CC#C[C@H](O)CCO	103570721	CKUNPXPVCIRLJJ-XTKVZWQSSA-N	196.202	-0.831	30	1	ABEF	biogenic,in-vitro
O=C(O)C=CC1=CC(=O)C(O)=C[C@H]1O	2356344096	ZDUUJTSRZWILGW-ZCFIWIBFSA-N	196.158	-0.061	30	1	ABEF	
N=C1C(=O)[C@@H]2O[C@H]2C(O)=C1C(=O)O	2356328220	QJFZKSRLKQBTDQ-WDSKDSINSA-N	183.119	-0.747	30	1	ABEF	
C[C@H]1O[C@H]1C(=O)P(=O)(O)O	1645388	WWXADXJEBNSJDO-PWNYCUMCSA-N	166.069	-0.522	30	1	ABEF	
C#CCN[C@H](CS)C(=O)O	5827997	WQDUFAAEIWFXPR-RXMQYKEDSA-N	159.210	-0.408	30	1	ABEF	
O=C1[C@H]2C[C@H](CCN2)CN1O	27858181	NLHZRQIUZGBVKY-NTSWFWBYSA-N	156.185	-0.414	30	1	ABEF	
O=[N+]([O-])/C(=N\O)c1cnc[nH]1	28466145	UXXKJZUOJQZYJB-DAXSKMNVSA-N	156.101	-0.178	30	1	ABEF	
C[n+]1ccn(CC[N+](=O)[O-])c1/C=N/O	28769426	JYXVQMIDAOAZHJ-UHFFFAOYSA-O	199.190	-0.603	30	1	ABEF	
C[C@@H]1O[C@H]1S(=O)(=O)N(C)C	26378260	HPOJPTUGKUSGRP-WHFBIAKZSA-N	165.214	-0.377	30	1	ABEF	
C[C@H]1[C@@H]2NCC[C@@H]1N(O)C2=O	101240221	BBMYJPDOXMMBJB-SRQIZXRXSA-N	156.185	-0.416	30	1	ABEF	
C[C@]12O[C@]1(C)[C@@H]1C(=O)OC[C@H]1C2=O	256965884	RFDCJNGGZLEIHA-NFNBNWGISA-N	182.175	-0.094	30	1	ABEF	
C[C@H](O)C=C[C@](O)(CO)[C@H]1O[C@@H]1C	2356375349	ZXCYAEKEHIEQHD-KZVJFYERSA-N	188.223	-0.566	30	1	ABEF	
N[C@H](C[S])C(=O)O	100074128	BQXFQDOHKMTBDK-UWTATZPHSA-N	120.153	-0.404	30	1	ABEF	in-vitro
C=C(C)C#C[C@H]1[C@H](O)[C@@H](O)C=C[C@H]1O	2356875416	ZPYFIPQZEARZFJ-ZNSHCXBVSA-N	194.230	-0.165	30	1	ABEF	
C[C@H]1C[C@H](O)[C@@H]2O[C@@H]2[C@H]1O	59205589	CMZGQDPCPWKPGY-AZEWMMITSA-N	144.170	-0.485	30	1	ABEF	
CC(=O)N(O)CCCc1nnn[nH]1	72140940	QLCNRFXRAHTXKY-UHFFFAOYSA-N	185.187	-0.630	30	1	ABEF	
CCCC[C@@]1(O)NC(=O)[C@@H]2O[C@@H]21	1857747041	ABIFCFYADLKZLB-CHKWXVPMSA-N	171.196	-0.238	30	1	ABEF	
O=C(O)C=CC#CC#CCO	2356541681	GKFXZHLOGJDYKO-UHFFFAOYSA-N	150.133	-0.374	30	1	ABEF	
CC(=O)O[C@]1(C#N)C[C@@H]2O[C@@H]1[C@@H]1N[C@@H]21	195499349	BKYGZUUGBIPLDQ-ABXGFROZSA-N	194.190	-0.677	30	1	ABEF	
COC(=O)[C@@]1(O)CC(OC)=CC1=O	5460881	YGCFLXLGPRNGTJ-MRVPVSSYSA-N	186.163	-0.606	30	1	ABEF	
COC(=O)C=CC#CC#CC#CCO	2356772849	KMRVUUYYZYPPLL-UHFFFAOYSA-N	188.182	-0.282	30	1	ABEF	
CN1CCS/C1=N\S(=O)(=O)O	27874384	AGVOZPCXGHEFFG-PLNGDYQASA-N	196.253	-0.176	30	1	ABEF	
O=C(O)/C=C\C1=CC(=O)C(O)=C[C@H]1O	59211639	ZDUUJTSRZWILGW-KERABAKMSA-N	196.158	-0.061	30	1	ABEF	in-vitro
C[S@+](N)(=O)CCP(=O)(O)O	377836285	NORRSCFGQINTTB-JTQLQIEISA-O	188.165	-0.833	30	1	ABEF	
N[C@H](CS)C(=O)NC=C(O)O	69486620	QDRAQBYFAPIHRX-GSVOUGTGSA-N	178.213	-0.725	30	1	ABEF	endogenous,in-vitro
C#CCN[C@H](Cc1cnc[nH]1)C(=O)O	5828002	SVZLFLOVBBGVRX-MRVPVSSYSA-N	193.206	-0.372	30	1	ABEF	
N=C1C(C(=O)O)=C(O)[C@@H]2O[C@H]2[C@H]1O	2356543204	IFMVUTNKEOCTHY-ZLUOBGJFSA-N	185.135	-0.955	30	1	ABEF	
C=C(C)C#CC1=C[C@@H](O)[C@@H]2O[C@@H]2[C@@H]1O	13373663	KPEYCTJGQFOOBS-CHWFTXMASA-N	192.214	-0.005	30	1	ABEF	
C=C(C)C#C[C@@H]1[C@H](O)C=C[C@H](O)[C@@H]1O	2356875413	ZPYFIPQZEARZFJ-CHWFTXMASA-N	194.230	-0.165	30	1	ABEF	
NC(=O)NC(CS)=C(O)O	69488640	OBJBDAYOFXCFOT-UHFFFAOYSA-N	164.186	-0.130	30	1	ABEF	endogenous,in-vitro
C[S@@](=O)C[C@@H](N)CS	28256714	AWRDHCOTJGLBTD-NVNXEXLPSA-N	153.272	-0.378	30	1	ABEF	
C[C@H](O)[C@H](O)C#CC#CCCO	2356719512	AESKCQSUIOKQIH-DTWKUNHWSA-N	168.192	-0.883	30	1	ABEF	
C[C@@]1(C#N)N[C@H]1P(=O)(O)O	1857575605	XXYAHZTTZHJSQA-IMJSIDKUSA-N	162.085	-0.624	30	1	ABEF	
COC(=O)C1=CN(C)C(=O)CC1=O	957691089	NGCWADTZKYVIJC-UHFFFAOYSA-N	183.163	-0.526	30	1	ABEF	
C[C@@H]1O[C@@H]1S(=O)(=O)N(C)C	26378256	HPOJPTUGKUSGRP-CRCLSJGQSA-N	165.214	-0.377	30	1	ABEF	
CC1=CC(=O)C(=O)CN1	957723662	HATYHYWKXAUZDD-UHFFFAOYSA-N	125.127	-0.368	30	1	ABEF	
CC(C)([N@]1C[C@H]1C(N)=O)[N@]1C[C@@H]1C#N	1857539614	RPZOFMHRRHHDPZ-RUBFCSMDSA-N	194.238	-0.900	30	1	ABEF	
C=C1C[C@H]1[C@@H](C(=O)O)C(=O)C(=O)O	59065481	CZHVVOQJNLDEEU-RFZPGFLSSA-N	184.147	-0.083	30	1	ABEF	in-vitro
CN(O)C(=O)c1cccc[n+]1[O-]	473106559	XQHLMCJKGWRRAZ-UHFFFAOYSA-N	168.152	-0.219	30	1	ABEF	
C=C(Cl)[C@@H](O)CC(N)=O	2356326778	ZPKAOUXQZSVFCV-BYPYZUCNSA-N	149.577	-0.025	30	1	ABEF	
CC(=O)ON(C(C)=O)S(C)(=O)=O	13780517	RJFQQCBLTFTAMI-UHFFFAOYSA-N	195.196	-0.727	30	1	ABEF	
COC1=CC(=O)[C@@](C)(CO)[C@H]1CO	2356840640	MSZSQOJGELKKNS-RCOVLWMOSA-N	186.207	-0.294	30	1	ABEF	
O=C(CCCCc1nnn[nH]1)NO	95588296	PVQWWEQJMHWEAG-UHFFFAOYSA-N	185.187	-0.582	30	1	ABEF	
N#Cc1c(N)c2cncnc2[nH]c1=N	473158131	VFBAVMRFULNXKM-UHFFFAOYSA-N	186.178	-0.109	30	1	ABEF	
NCC#CCNCCCN1CC1	1642413	NPBPFNWIKSGHFB-UHFFFAOYSA-N	167.256	-0.756	30	1	ABEF	
NC(=O)CC[C@H](N)CCS	27091407	WLJXEIBRTVWAOP-YFKPBYRVSA-N	162.258	-0.101	30	1	ABEF	
O=C(O)C(=O)C=C1CC[C@H](O)[C@@H]2O[C@H]12	2356342579	AWPQUULTGMQXTH-ARDNSNSESA-N	198.174	-0.511	30	1	ABEF	
CC[C@@H]1NC(=S)NC(=O)[C@@H]1C#N	26579825	GLBUNNIPERPWCK-UHNVWZDZSA-N	183.236	-0.091	30	1	ABEF	
C[C@]12O[C@]1(C)[C@H]1C(=O)OC[C@H]1C2=O	195508209	RFDCJNGGZLEIHA-ILCAFMNSSA-N	182.175	-0.094	30	1	ABEF	
C#CCNC(=O)ON1C(=O)CCC1=O	1624163	MYMRMWYUCXLDAA-UHFFFAOYSA-N	196.162	-0.590	30	1	ABEF	
COCCN1C=CC(=O)C(=O)[C@H]1C	957689015	ABBQXOPFPFIDQO-SSDOTTSWSA-N	183.207	-0.011	30	1	ABEF	
N[C@H]1C(=O)C=CC=C1C(=O)O	59826252	RVCNGLBZLLWEIQ-ZCFIWIBFSA-N	153.137	-0.536	30	1	ABEF	in-vitro
CS(=O)(=O)O/C=C1\CCOC1=O	1866262	QTORPDIVQNLIIC-SNAWJCMRSA-N	192.192	-0.207	30	1	ABEF	
COC(=O)C=C[C@]1(O)C=CC(=O)C1	2356327973	MEKKGDYNMBGQHP-SECBINFHSA-N	182.175	-0.024	30	1	ABEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@H]2O	2356721290	ZVMVPIWZXUSVAO-DQUBFYRCSA-N	198.218	-0.010	30	1	ABEF	
C#C[C@](C)(O)C[C@@H](N)C(=O)O	2356501864	PDEQNWFUJRROAD-VDTYLAMSSA-N	157.169	-0.827	30	1	ABEF	
C=C(C)C#C[C@]1(O)C[C@H](O)C=C[C@@H]1O	2356810831	BBVHOEGUFDBSEV-VWYCJHECSA-N	194.230	-0.021	30	1	ABEF	
[O][P@](=O)(O)CC(=O)NO	641719620	LHJUVNCGEARMED-UHFFFAOYSA-N	154.038	-0.892	30	1	ABEF	
CC(=O)O[C@]1(C#N)C[C@H]2O[C@H]1[C@@H]1N[C@H]21	254140767	BKYGZUUGBIPLDQ-HXLXBVJFSA-N	194.190	-0.677	30	1	ABEF	
C=C1C(=O)O[C@H]2[C@H](O)[C@](C)(O)CC[C@H]12	2356721289	ZVMVPIWZXUSVAO-BDNRQGISSA-N	198.218	-0.010	30	1	ABEF	
O=C1[C@@H]2C[C@@H](CN2)CN1O	27868463	MNFGGTHYHXZMPO-WHFBIAKZSA-N	142.158	-0.804	30	1	ABEF	
O=C(O)C(=O)/C=C(\C=C/O)C(=O)O	141011247	QZWBTDVXBPUISR-BXTBVDPRSA-N	186.119	-0.277	30	1	ABEF	
CC=CC1=C(CO)[C@H](O)[C@@H]2O[C@H]2[C@H]1O	2356853054	QVUUTMGAHHMHQA-XKNYDFJKSA-N	198.218	-0.646	30	1	ABEF	
OCC[n+]1ccccc1/C=N/O	45245660	GIGKMJWUIJRAPC-UHFFFAOYSA-O	167.188	-0.226	30	1	ABEF	
OCC[n+]1cccc(/C=N/O)c1	45257797	QOOZPEIZLCGATG-RMKNXTFCSA-O	167.188	-0.226	30	1	ABEF	
C=CCN1C(=O)N2CCC[C@]2(O)C1=O	1857616013	ARENEMIVBIEHDX-VIFPVBQESA-N	196.206	-0.081	30	1	ABEF	
CC=CC#CC#CC#CC#C[C@H](O)CO	2356609513	CZFQZIRMRQWYEB-ZDUSSCGKSA-N	198.221	-0.071	30	1	ABEF	
CN(C)/C=N/c1nonc1N	15909658	DISDAPNPKSJHEL-XVNBXDOJSA-N	155.161	-0.127	30	1	ABEF	
CN(C)CC#CCN1CCN(C)C1=O	1894098	HXPDXBPKAPUJJJ-UHFFFAOYSA-N	195.266	-0.081	30	1	ABEF	
C[S@](=O)C[C@@H](N)CS	28256720	AWRDHCOTJGLBTD-RNHFCUEFSA-N	153.272	-0.378	30	1	ABEF	
C=C1C[C@H]1[C@](O)(CC(=O)O)C(=O)O	59065141	HVURSLAWIDCRKB-SVGQVSJJSA-N	186.163	-0.147	30	1	ABEF	in-vitro
O=C(O)C1=c2ccccc2=N[CH+]1	70450971	PVZXBQLDFHMTHY-UHFFFAOYSA-O	160.152	-0.283	30	1	ABEF	biogenic,in-vitro
CC(=O)O[C@]1(C#N)C[C@H]2O[C@H]1[C@@H]1N[C@@H]21	254140762	BKYGZUUGBIPLDQ-DMAGGPPCSA-N	194.190	-0.677	30	1	ABEF