smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(/C=N/NC(=N)N)=NNC(=N)N	263620774	MXWHMTNPTTVWDM-VEPASKNESA-N	184.207	-1.686	30	1	AAEF	in-vitro
C=NC1=C[C@@](O)([C@H](C)O)[C@H](O)[C@@H]1O	238749544	XTODRVPJPOKIHB-MLQRGLMKSA-N	187.195	-1.582	30	1	AAEF	
O=C1C=C[C@H](O)[C@]2(CO)O[C@@H]12	105351997	GAGWCYWDAZARDD-ACZMJKKPSA-N	156.137	-1.384	30	3	AAEF	
N[C@@H](C=O)[C@@H](O)CO	142497718	UQNPMNUVBRVOCQ-IMJSIDKUSA-N	119.120	-2.134	30	1	AAEF	
O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]2[C@H](O)[C@@H]1O	13551292	ZHMWOVGZCINIHW-ZIQZFLOESA-N	162.141	-2.789	30	1	AAEF	
NC(=O)C[C@@H](C=O)NC(=O)O	584905149	AKNQOGQFPGWUDZ-VKHMYHEASA-N	160.129	-1.303	30	1	AAEF	in-vitro
N[C@@H](CC1=NCN=C1)C(=O)NO	100199274	RCIFJSWDJGTKKQ-YFKPBYRVSA-N	170.172	-1.308	30	1	AAEF	in-vitro
CO[C@@H](C=O)[C@H](O)[C@H](O)[C@H](C)O	238742322	VCUILRLOJMHSMR-YTLHQDLWSA-N	178.184	-1.697	30	1	AAEF	
C=C[C@H]1CO[C@@H]2NC(=O)[C@H]1NC2=O	27848625	CYLRANFSOLYXRA-YQJDLUKNSA-N	182.179	-1.241	30	1	AAEF	
COC1=CC(=O)[C@H](O)[C@@H](O)[C@H]1OC	2356334433	GSEPZJXCVYXWKJ-RNJXMRFFSA-N	188.179	-1.164	30	1	AAEF	
O=C[C@H](O)NCCOP(O)O	238742055	ZELDKCIVXKGZRI-BYPYZUCNSA-N	183.100	-1.679	30	1	AAEF	
Oc1ncc2c(n1)=N[CH+]N=2	103535754	UFZNZKGKBWOSJG-UHFFFAOYSA-O	135.106	-1.446	30	1	AAEF	biogenic,in-vitro
O[C@H]1CCC[S@+]2C[C@@H](O)[C@@H](O)[C@H]12	139824259	YXHBFMXISHCSIQ-OZFRBSTCSA-N	191.272	-1.137	30	1	AAEF	in-vitro
O=C1C=C(CO)O[C@H](CO)C1=O	957811077	QLVXQIKDLFWWOB-ZCFIWIBFSA-N	172.136	-1.608	30	1	AAEF	
O=C[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	59207507	LABWFKZNXLWHGQ-FQJSGBEDSA-N	178.140	-3.015	30	1	AAEF	in-vitro
O[C@H]1[C@H](O)[C@@H](O)[C@H]2O[C@@H]2[C@H]1O	100090965	ZHMWOVGZCINIHW-ADOSBGCESA-N	162.141	-2.789	30	1	AAEF	in-vitro
C=CC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O	299870446	WHCAXHJJCMTBKC-NGJRWZKOSA-N	173.212	-1.383	30	1	AAEF	
C=C1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O	28761227	AIYOOBQDHHRCGH-QTSLKERKSA-N	176.168	-2.639	30	1	AAEF	
C=C1CCO[C@@H]2NC(=O)[C@@]1(O)NC2=O	27867135	IEBOPWZQECODLW-POYBYMJQSA-N	198.178	-1.776	30	1	AAEF	
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1S	12503191	KGSURTOFVLAWDC-DVKNGEFBSA-N	196.224	-2.284	30	1	AAEF	
OC[C@@H]1O/C(=N\O)[C@@H](O)[C@@H](O)[C@@H]1O	26162620	PJCCUACQELNHMX-HFTOMYNSSA-N	193.155	-2.752	30	1	AAEF	
C=C1[C@@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O	28761225	AIYOOBQDHHRCGH-ZXXMMSQZSA-N	176.168	-2.639	30	1	AAEF	
OC[C@H]1O[C@H]1C#CC#C[C@H]1O[C@@H]1CO	14969551	BQWDCZPSFPXRCB-UTINFBMNSA-N	194.186	-1.487	30	1	AAEF	endogenous,in-man
NC(=O)NS(=O)(=O)/N=C(/N)O	5112653	NRCPVGIMMWPWGT-UHFFFAOYSA-N	182.161	-2.228	30	1	AAEF	in-vitro
OC[C@H]1O[C@H]1C#CC#C[C@@H]1O[C@@H]1CO	1534970	BQWDCZPSFPXRCB-AXTSPUMRSA-N	194.186	-1.487	30	1	AAEF	endogenous,in-man
O=C[C@@H](O)[C@@H](O)[C@H](O)C(O)=C(O)O	100389712	AVVCVPQEUQSDMP-JJYYJPOSSA-N	194.139	-1.889	30	1	AAEF	endogenous,in-vitro
O[C@@H]1[C@H](S)[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	103197519	WQWGRGFXDXMLNT-SLWYWOEDSA-N	196.224	-2.897	30	1	AAEF	
OC[C@@H]1O/C(=N\O)[C@@H](O)[C@@H](O)[C@H]1O	40656219	PJCCUACQELNHMX-OSKNZLQHSA-N	193.155	-2.752	30	1	AAEF	
N[C@H](CCP(=O)(O)O)C(=O)NO	13644113	FHMAKACGDXCLNE-GSVOUGTGSA-N	198.115	-1.613	30	1	AAEF	
CCC(/C=N/NC(=N)N)=N/NC(=N)N	100201713	DDNVYHHARMNUBE-PBFXCFKWSA-N	198.234	-1.296	30	1	AAEF	in-vitro
CN/N=C(\C)C1C(=O)NC(=O)NC1=O	103235902	YRNXTIPNYGNKDZ-QDEBKDIKSA-N	198.182	-1.436	30	1	AAEF	
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@H]2O[C@H]12	100090969	ZHMWOVGZCINIHW-XCMZKKERSA-N	162.141	-2.789	30	1	AAEF	in-vitro
COC(=O)C1=C(N)C(=O)[C@@H]2O[C@@H]2C1=O	105563452	JLLYGNPZYPEXTC-RQJHMYQMSA-N	197.146	-1.709	30	1	AAEF	
O=C[C@@H](O)NCCOP(O)O	2356541878	ZELDKCIVXKGZRI-SCSAIBSYSA-N	183.100	-1.679	30	1	AAEF	
OC[C@H](O)C(O[C@H]1CO1)O[C@@H]1CO1	26639764	JDTXKGPXLIPDQC-VNEOENNNSA-N	192.167	-1.589	30	1	AAEF	
N=C(N)NCCCC(=O)ON	238755989	KRUKJVDDDRVXNB-UHFFFAOYSA-N	160.177	-1.333	30	1	AAEF	
N[C@@H](CCC(O)(O)C=O)C(=O)O	98208807	GRXWCZHHLRJOLV-BYPYZUCNSA-N	177.156	-1.942	30	1	AAEF	in-vitro
O=C[C@H]1C[C@H](O)CN1	78233004	UGVVZFVORJSZDD-UHNVWZDZSA-N	115.132	-1.092	30	1	AAEF	in-vitro
O=C[C@@H](C(=O)O)[C@@H](O)C(=O)O	220841290	SFVVXFWDAZAXLJ-PWNYCUMCSA-N	162.097	-1.668	30	1	AAEF	
O=CN[C@H](CS)C(=O)NCCO	2356575234	FZKVMVWZPQMKJQ-RXMQYKEDSA-N	192.240	-1.861	30	1	AAEF	
C[C@@H](O)[C@@H](O)[C@H]([C@@H](O)C=O)N(C)C	220623767	IJUPCLYLISRDRA-VGRMVHKJSA-N	191.227	-1.782	30	1	AAEF	
C=N[C@@]12O[C@H]1[C@@](O)([C@H](C)O)[C@@H]1O[C@@H]12	238739792	GFUUKLRKPFBBHB-LXTFHKNLSA-N	185.179	-1.325	30	1	AAEF	
C#C[C@@H]1N[C@@H](C)[C@@H](O)[C@H]1O	98208989	GZJFMFYHQIVXNV-YTLHQDLWSA-N	141.170	-1.298	30	1	AAEF	in-vitro
NC1=C[C@H](O)[C@@H]2O[C@@H]2C1=O	100305548	OIXFFAVTKPAUAU-ZXEDONINSA-N	141.126	-1.460	30	1	AAEF	in-vitro
CN/N=C/C1C(=O)NC(=O)NC1=O	103235900	LAJOREBCBSRXSL-KRXBUXKQSA-N	184.155	-1.826	30	1	AAEF	
O=C[C@H](O)[C@@H](O)[C@@H](O)C(O)=C(O)O	69488955	AVVCVPQEUQSDMP-PZGQECOJSA-N	194.139	-1.889	30	1	AAEF	endogenous,in-vitro
C[S@](=O)CC[C@H](N)C(=O)NO	27107152	QULLSDJATCUSMU-AQPAIEDISA-N	180.229	-1.412	30	1	AAEF	
OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1S	6706605	KGSURTOFVLAWDC-DSOBHZJASA-N	196.224	-2.284	30	1	AAEF	
N[C@H](CC[C@@H](O)C=O)C(=O)O	100087781	DAAGYSXTLYIDHZ-RFZPGFLSSA-N	161.157	-1.262	30	1	AAEF	in-vitro
OCC[C@H](O)C#CC#C[C@@H](O)CCO	13433488	QQFLOFUXZCJMMX-NXEZZACHSA-N	198.218	-1.520	30	1	AAEF	
NC(=O)C1=C(N)C(=O)[C@@H]2O[C@H]2C1=O	100303623	MURWZWJFURVRNT-WDSKDSINSA-N	182.135	-2.396	30	1	AAEF	in-vitro
N#CCO[C@H](C(=O)O)[C@@H](N)C(=O)O	1857746601	GJJKATZBLBTZJD-DMTCNVIQSA-N	188.139	-1.608	30	1	AAEF	
Nc1nc(=O)c2c([nH]1)=NC[C@H](C=O)N=2	136516145	QJIWQHXJICFIBM-GSVOUGTGSA-N	193.166	-2.828	30	1	AAEF	
N#C[C@@H]1CN[C@H](N)N[C@@H]1N	19319681	QMLSMSICNBXNLJ-WISUUJSJSA-N	141.178	-2.154	30	1	AAEF	
C=C1[C@H](O)[C@@H](O)C(O)[C@@H](O)[C@@H]1O	28761223	AIYOOBQDHHRCGH-OKHTVQBWSA-N	176.168	-2.639	30	1	AAEF	
N[C@H](C(=O)O)[C@@H](CC=O)C(=O)NO	5112856	MPBZRCYIZWWVPG-DMTCNVIQSA-N	190.155	-1.891	30	1	AAEF	in-vitro
C=NC1=C[C@](O)([C@H](C)O)[C@H](O)[C@@H]1O	2356662587	XTODRVPJPOKIHB-IHBLQFBFSA-N	187.195	-1.582	30	1	AAEF	
NC[C@@H](O)CC[C@@H](N)C=O	33914478	XKZCTFCTOCLUJR-RITPCOANSA-N	146.190	-1.388	30	1	AAEF	in-vitro
O=C(CCOP(=O)(O)O)NO	1772636082	MJAYOFKICCHVHC-UHFFFAOYSA-N	185.072	-1.009	30	1	AAEF	
OC[C@]12O[C@H]1C[C@H](O)[C@@H](O)[C@H]2O	71789117	BDIDRHMZXLEMIZ-TYDWOXHJSA-N	176.168	-2.397	30	1	AAEF	in-vivo
COC1=CC(=O)[C@H](O)[C@@H](O)[C@@H]1OC	2356334434	GSEPZJXCVYXWKJ-XLPZGREQSA-N	188.179	-1.164	30	1	AAEF	
O=C[C@@H]1NNC(=S)N1	957883999	PKFSRKDUBSLQSH-REOHCLBHSA-N	131.160	-1.506	30	1	AAEF	
O=C(COCP(=O)(O)O)NO	29057302	GEKHOMJHDHFAMX-UHFFFAOYSA-N	185.072	-1.356	30	1	AAEF	
C=NC1=C[C@](O)([C@H](C)O)[C@H](O)[C@H]1O	2356662588	XTODRVPJPOKIHB-JPCMASIJSA-N	187.195	-1.582	30	1	AAEF	
C=NC1=C[C@](O)([C@H](C)O)[C@@H](O)[C@@H]1O	2356662590	XTODRVPJPOKIHB-UCVXFZOQSA-N	187.195	-1.582	30	1	AAEF	
O=C[C@H](O)CC(=O)C(=O)O	13542639	QZKCWTOLHHFWCD-GSVOUGTGSA-N	146.098	-1.410	30	1	AAEF	in-vitro
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1S	6706594	KGSURTOFVLAWDC-VFUOTHLCSA-N	196.224	-2.284	30	1	AAEF	
O=C(O)[C@H](O)[C@@H](O)[C@@H](O)/C(O)=N/O	2046851	DMGBHBFPSRKPBV-ZVHKOUPVSA-N	195.127	-2.501	30	1	AAEF	in-vitro
C[C@@H](C(O)O)[C@@H](O)C=O	98209270	NTSABUYTFOFFJR-DMTCNVIQSA-N	134.131	-1.507	30	1	AAEF	in-vitro
CN1CC(=O)C(=O)C=C1CN	957691067	FGTXWROKMJJZQU-UHFFFAOYSA-N	154.169	-1.087	30	1	AAEF	
C[C@@H](O)[C@@]12O[C@@H]1OC(CO)=CC2=O	15203136	ZXCJKDVKXCEBEI-WDZBIPAOSA-N	186.163	-1.062	30	1	AAEF	endogenous,in-man
C[S@@](=O)CC[C@H](N)C(=O)NO	27107149	QULLSDJATCUSMU-AUIPBDMJSA-N	180.229	-1.412	30	1	AAEF	
O=C(O)C=CC1=CC(=O)[C@H](O)[C@H]1O	2356448856	RKNWFOYVGFNOMG-YUMQZZPRSA-N	184.147	-1.142	30	1	AAEF	
O=C1CCOC(=O)C1=CNCCO	2356481529	SWVGGUYKEWVWBQ-UHFFFAOYSA-N	185.179	-1.032	30	1	AAEF	
C[C@@H](O)[C@@H](O)[C@](C)(O)[C@H](O)C=O	33914499	AWWDAEYRNORHRF-DBRKOABJSA-N	178.184	-1.961	30	1	AAEF	in-vitro
C#CC#CC=C[C@@H](O)[C@H](O)CO	2356492975	GXHHSLSRXYXWOE-RKDXNWHRSA-N	166.176	-1.107	30	1	AAEF	
O=C[C@@H](O)[C@@H](O)[C@@H](O)C(O)=C(O)O	100389703	AVVCVPQEUQSDMP-BXXZVTAOSA-N	194.139	-1.889	30	1	AAEF	endogenous,in-vitro
NNC=NCCCC(N)=O	2356448783	OPNWTABOSRPLBZ-UHFFFAOYSA-N	144.178	-1.257	30	1	AAEF	
CO[C@@H](C=O)[C@@](C)(O)[C@H](O)[C@H](C)O	238747751	KDWVUMPBCYIPFG-RULNZFCNSA-N	192.211	-1.307	30	1	AAEF	
N/C(=N\O)N/N=C\OS(=O)(=O)O	40465005	HADHZJGGNKXUCP-RJRFIUFISA-N	198.160	-1.957	30	1	AAEF	
C[C@@H](O)[C@]12O[C@@H]1OC(CO)=CC2=O	100829646	ZXCJKDVKXCEBEI-BTZDVCGTSA-N	186.163	-1.062	30	1	AAEF	endogenous,in-man
C[S@+]1(=O)C[C@@H](C(=O)O)NC(=O)N1	377836265	GYBQFWBLNQOOJP-CMEQDNRLSA-O	193.204	-1.203	30	1	AAEF	
O=C[C@@H](O)CC(=O)C(=O)O	100624191	QZKCWTOLHHFWCD-VKHMYHEASA-N	146.098	-1.410	30	1	AAEF	in-vitro
C[S@+](N)(=O)CC[C@H](N)C(=O)O	377836281	QLMUQBNMEHYOAX-AUIPBDMJSA-O	181.237	-1.209	30	1	AAEF	
CO/[N+]([O-])=C\C(=O)N/C=C/C(N)=O	111425478	WWUHEQGWFDDSQX-OQIXSKIXSA-N	187.155	-1.756	30	1	AAEF	
OC[C@@H]1O[C@H]1C#CC#C[C@@H]1O[C@@H]1CO	14969555	BQWDCZPSFPXRCB-AATLWQCWSA-N	194.186	-1.487	30	1	AAEF	endogenous,in-man
O[C@H]1CCC[S@@+]2C[C@@H](O)[C@@H](O)[C@H]12	16052327	YXHBFMXISHCSIQ-CAMHOICYSA-N	191.272	-1.137	30	1	AAEF	in-vitro
NS(=O)(=O)N=C1NCCCN1	95921355	WLZUIFLLOQXTPI-UHFFFAOYSA-N	178.217	-1.871	30	1	AAEF	in-vitro
C#CCO[C@H](C(=O)O)[C@H](N)C(=O)O	1857631358	HCNYCPKRZDPBQG-WHFBIAKZSA-N	187.151	-1.499	30	1	AAEF	
O=C[C@@H](O)[C@@H]1OC[C@H](O)[C@@H]1O	896200	WZYRMLAWNVOIEX-VANKVMQKSA-N	162.141	-2.333	30	1	AAEF	in-vitro
O=C1C=C[C@H](O)[C@@]2(CO)O[C@H]12	105351995	GAGWCYWDAZARDD-RRKCRQDMSA-N	156.137	-1.384	30	3	AAEF	
O=C[C@@H](O)[C@H](O)[C@@H](O)C(O)=C(O)O	69488952	AVVCVPQEUQSDMP-FLRLBIABSA-N	194.139	-1.889	30	1	AAEF	endogenous,in-vitro
C=C1NNC(=NN)NC1=O	958527437	DEINMHWKNOGYHA-UHFFFAOYSA-N	141.134	-2.046	30	1	AAEF	
C=C[C@@H]1CO[C@@H]2NC(=O)[C@H]1NC2=O	27848616	CYLRANFSOLYXRA-FOHZUACHSA-N	182.179	-1.241	30	1	AAEF	
O=C(NO)[C@@H](F)P(=O)(O)O	38139027	PDPXHRBRYUQCQA-SFOWXEAESA-N	173.036	-1.035	30	1	AAEF	in-vitro
O=C[C@H]1OC(=O)[C@@H](O)[C@@H](O)[C@@H]1O	4096093	JBQGSJDKHSBLDG-MBMOQRBOSA-N	176.124	-2.807	30	1	AAEF	in-vitro
CN(O)C(=O)COCP(=O)(O)O	29059520	CVVRMNBRYOUCIA-UHFFFAOYSA-N	199.099	-1.014	30	1	AAEF	
CN[C@]12C=C[C@](O)([C@H](C)O)[C@@H]1O2	2356839848	LYYDCCHTFYDGBN-XAMCCFCMSA-N	171.196	-1.017	30	1	AAEF	
O=C[C@H]1C[C@@H](O)CN1	78232999	UGVVZFVORJSZDD-RFZPGFLSSA-N	115.132	-1.092	30	1	AAEF	in-vitro
OC1[C@@H](O)[C@@H](O)C2(CO2)[C@H](O)[C@@H]1O	96904203	AWCFPDQAULWFNH-SPRTWYNQSA-N	192.167	-3.427	30	1	AAEF	
CN(CC(=O)NO)CP(=O)(O)O	13644045	KFFCXERPSOHPAS-UHFFFAOYSA-N	198.115	-1.441	30	1	AAEF	
[O-][n+]1onc(/C=N/O)c1CO	40747225	SEFGTOTWWFNVOT-ORCRQEGFSA-N	159.101	-1.392	30	1	AAEF	
CN1C(=O)C(/C=N/N)C(=O)N(C)C1=O	103235891	IUAYCLSCCVTGDY-YCRREMRBSA-N	198.182	-1.403	30	1	AAEF	
O=C(O)C1=CC(=O)[C@@H](O)C(=O)C1	85591842	MTNXHXKXYFWIRI-ZCFIWIBFSA-N	170.120	-1.100	30	1	AAEF	in-vitro
COC1=CC(=O)[C@H](O)[C@H](O)[C@H]1OC	2356334432	GSEPZJXCVYXWKJ-FXQIFTODSA-N	188.179	-1.164	30	1	AAEF	
O=C1C=C(CO)[C@@H](O)[C@@H](O)[C@H]1O	14811351	WQMTVIWUDHFWNR-DSYKOEDSSA-N	174.152	-2.430	30	1	AAEF	
O=C[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	59065158	YOWZFXGYLFJKGZ-VANKVMQKSA-N	178.140	-3.013	30	1	AAEF	in-vitro
O[C@H]1[C@H](O)[C@@H](O)[C@@H]2O[C@@H]2[C@H]1O	90614654	ZHMWOVGZCINIHW-NTNHSIQDSA-N	162.141	-2.789	30	1	AAEF	
NN[C@@H]1C(=O)C=CC=C1C(=O)O	2356823893	GPUHYCHRNJHQBW-LURJTMIESA-N	168.152	-1.032	30	1	AAEF	
O[C@H]1OC[C@@H](S)[C@H](O)[C@H]1O	584905764	MFDZOCXKSSGEBR-LECHCGJUSA-N	166.198	-1.645	30	1	AAEF	in-vitro
N[C@H](CC[C@H](O)C=O)C(=O)O	13512548	DAAGYSXTLYIDHZ-CRCLSJGQSA-N	161.157	-1.262	30	1	AAEF	in-vitro
O=C[C@H]1NNC(=S)N1	957884000	PKFSRKDUBSLQSH-UWTATZPHSA-N	131.160	-1.506	30	1	AAEF	
C[S@@+]1C[C@@H](O)[C@H](O)[C@H]1CO	34058233	GMCCFYIKOZFYIB-VFWNUGQXSA-N	165.234	-1.669	30	1	AAEF	
COC(=O)C1=C(N)C(=O)[C@@H]2O[C@H]2C1=O	2356393400	JLLYGNPZYPEXTC-BQBZGAKWSA-N	197.146	-1.709	30	1	AAEF	
NC(N)N/N=C/c1cc(O)nc(O)n1	1772597901	FZTPBKXASVKGBP-XNWCZRBMSA-N	198.186	-1.988	30	1	AAEF	
O=C(CC(=O)[PH](O)(O)O)NO	169719731	UKSQVPKUNOIPOE-UHFFFAOYSA-N	185.072	-2.120	30	1	AAEF	
[O-][n+]1onc(CO)c1/C=N/O	40834669	JTIMGDLCBGUPDR-ORCRQEGFSA-N	159.101	-1.392	30	1	AAEF	
CO[C@@H](C=O)[C@](C)(O)[C@@H](N)[C@H](C)O	33914481	VYVWNADPXPVZPS-XAMCCFCMSA-N	191.227	-1.341	30	1	AAEF	in-vitro
N[C@H](C(=O)O)[C@H](CC=O)C(=O)NO	5112849	MPBZRCYIZWWVPG-IMJSIDKUSA-N	190.155	-1.891	30	1	AAEF	in-vitro
O/N=C1\NC[C@@H](O)[C@H](O)[C@H]1O	36766387	JDBSITHMKSTORG-FLRLBIABSA-N	162.145	-2.540	30	1	AAEF	in-vivo
C=C1N=C2N=C(C)NN2C(=O)[C@@H]1N	958004536	QSJYRYQCRMCNFP-RXMQYKEDSA-N	179.183	-1.038	30	1	AAEF	
C=NC1=C[C@](O)([C@H](C)O)[C@@H](O)[C@H]1O	2356662589	XTODRVPJPOKIHB-PSQAKQOGSA-N	187.195	-1.582	30	1	AAEF	
C[C@@H](O)[C@H](O)[C@@H](N)CC=O	17424115	WPJRFCZKZXBUNI-SRQIZXRXSA-N	147.174	-1.356	30	1	AAEF	
O=C(O)[C@@H](O)[C@H](O)[C@H](O)C(=O)NO	6416219	DMGBHBFPSRKPBV-LAMMAJBHSA-N	195.127	-3.341	30	1	AAEF	in-vitro
O=C(O)/C=C/C(=O)C[C@@H](O)CO	33822293	HBKNKDDAXCBQRH-UGQQDIOTSA-N	174.152	-1.060	30	1	AAEF	
C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO	34058234	GMCCFYIKOZFYIB-XTWHOAMZSA-N	165.234	-1.669	30	1	AAEF	
O=C1C=C(CO)O[C@@H](CO)C1=O	957811076	QLVXQIKDLFWWOB-LURJTMIESA-N	172.136	-1.608	30	1	AAEF	
CN1C(=O)NC(=O)[C@H](C=O)C1=O	103235063	SOWFYVCOZPSTFM-VKHMYHEASA-N	170.124	-1.490	30	1	AAEF	
N#CCO[C@H](C(=O)O)[C@H](N)C(=O)O	1857747860	GJJKATZBLBTZJD-IMJSIDKUSA-N	188.139	-1.608	30	1	AAEF	
OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1S	53684002	KGSURTOFVLAWDC-RUTHBDMASA-N	196.224	-2.284	30	1	AAEF	in-vivo
CC(=O)ON1CN(C(C)=O)NON1	95909245	IOPQLDLYPZSAEX-UHFFFAOYSA-N	190.159	-1.558	30	1	AAEF	biogenic,in-vitro
O[C@@H]1[C@H](O)[C@H]2O[C@@H]2[C@H](O)[C@@H]1O	100090962	ZHMWOVGZCINIHW-XJQRDMAOSA-N	162.141	-2.789	30	1	AAEF	in-vitro
N#C[C@H]1CN[C@H](N)N[C@@H]1N	19322694	QMLSMSICNBXNLJ-YUPRTTJUSA-N	141.178	-2.154	30	1	AAEF	
NC(=O)C1=C(N)C(=O)[C@H]2O[C@@H]2C1=O	100303633	MURWZWJFURVRNT-PHDIDXHHSA-N	182.135	-2.396	30	1	AAEF	in-vitro
C[S@@+](N)(=O)CC[C@H](N)C(=O)O	377836280	QLMUQBNMEHYOAX-AQPAIEDISA-O	181.237	-1.209	30	1	AAEF	
COC(=O)C1=C(N)[C@@H](O)[C@@H]2O[C@@H]2C1=O	105563461	MFPOUGIMRVHORC-QYNIQEEDSA-N	199.162	-1.917	30	1	AAEF	
O[C@H]1[C@H](O)[C@H](O)[C@H]2O[C@@H]2[C@H]1O	104873504	ZHMWOVGZCINIHW-LKPKBOIGSA-N	162.141	-2.789	30	1	AAEF	
C=C1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@@H]1O	28761221	AIYOOBQDHHRCGH-QDLFHSFASA-N	176.168	-2.639	30	1	AAEF	
O=C1[C@@H]2C[C@H](CN2)N1O	100105281	OOZYGTATWYQPIZ-DMTCNVIQSA-N	128.131	-1.052	30	1	AAEF	
O=C(NO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O	5889240	DMGBHBFPSRKPBV-XZIMBLGRSA-N	195.127	-3.341	30	1	AAEF	in-vivo
N#C[C@@H]1CN[C@H](N)N[C@H]1N	105317280	QMLSMSICNBXNLJ-WDCZJNDASA-N	141.178	-2.154	30	1	AAEF	
NC(=O)C1=C(N)C(=O)[C@H]2O[C@H]2C1=O	100303631	MURWZWJFURVRNT-NTSWFWBYSA-N	182.135	-2.396	30	1	AAEF	in-vitro
O=C[C@H]([18F])[C@@H](O)[C@H](O)[C@H](O)CO	100079041	AOYNUTHNTBLRMT-MXWOLSILSA-N	181.150	-2.402	30	1	AAEF	in-vitro
O=C[C@@H](O)[C@H]1OC[C@H](O)[C@@H]1O	38321783	WZYRMLAWNVOIEX-DPYQTVNSSA-N	162.141	-2.333	30	1	AAEF	in-vitro
COS(=O)(=O)CS(C)(=O)=O	5998107	NHTGFMDYCVWGFX-UHFFFAOYSA-N	188.226	-1.035	30	1	AAEF	
C[C@@H](O)[C@@]12O[C@H]1OC(CO)=CC2=O	104382209	ZXCJKDVKXCEBEI-VXFFBNABSA-N	186.163	-1.062	30	1	AAEF	in-man
O=C[C@@H](O)C(=O)COP(=O)(O)O	87528549	FFGZJKXQDGNKKN-GSVOUGTGSA-N	198.067	-1.775	30	1	AAEF	in-vitro
Nc1nc(=O)c2c([nH]1)=NC[C@@H](C=O)N=2	215042999	QJIWQHXJICFIBM-VKHMYHEASA-N	193.166	-2.828	30	1	AAEF	
O=C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	33836629	LABWFKZNXLWHGQ-VFUOTHLCSA-N	178.140	-3.015	30	1	AAEF	in-vitro
C=C1N=C2N=C(C)NN2C(=O)[C@H]1N	958004537	QSJYRYQCRMCNFP-YFKPBYRVSA-N	179.183	-1.038	30	1	AAEF	
CN(O)C(=O)CCc1nnn[nH]1	95592495	DQGYRQRJLUSAAM-UHFFFAOYSA-N	171.160	-1.020	30	1	AAEF	
O=C[C@@H](O)[C@H](O)[C@H](O)C(O)=C(O)O	69488961	AVVCVPQEUQSDMP-UZBSEBFBSA-N	194.139	-1.889	30	1	AAEF	endogenous,in-vitro
N=C(NCCN)NCCS	95586623	ASLYUHCEVFDONP-UHFFFAOYSA-N	162.262	-1.011	30	1	AAEF	
NCCNCC(C=O)CNCCN	33821251	BIJUMIIQWOKWMO-UHFFFAOYSA-N	188.275	-2.102	30	1	AAEF	in-vitro
OC[C@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@H]1O	4507566	JUSMHIGDXPKSID-URLGYRAOSA-N	196.224	-2.284	30	1	AAEF	
N[C@@H](C(=O)O)[C@@H](CC=O)C(=O)NO	5112857	MPBZRCYIZWWVPG-QWWZWVQMSA-N	190.155	-1.891	30	1	AAEF	in-vitro
O=C[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	59207512	LABWFKZNXLWHGQ-DSOBHZJASA-N	178.140	-3.015	30	1	AAEF	in-vitro
N/N=C/C1C(=O)NC(=O)NC1=O	103235888	NTPVENJLTFSAGR-LREOWRDNSA-N	170.128	-2.087	30	1	AAEF	
O=C(O)C=CC1=CC(=O)[C@@H](O)[C@@H]1O	2356448853	RKNWFOYVGFNOMG-HTQZYQBOSA-N	184.147	-1.142	30	1	AAEF	
O=C[C@@H]1C[C@@H](O)CN1	59736680	UGVVZFVORJSZDD-CRCLSJGQSA-N	115.132	-1.092	30	1	AAEF	in-vitro
N[C@@H](CC(O)(O)C=O)C(=O)O	2046953	NKTBKFGHLWDKLW-VKHMYHEASA-N	163.129	-2.332	30	1	AAEF	in-vitro
O=C1[C@@H]2C[C@@H](CN2)N1O	27868474	OOZYGTATWYQPIZ-IMJSIDKUSA-N	128.131	-1.052	30	1	AAEF	
C#CC#CC=C[C@@H](O)[C@@H](O)CO	2356492972	GXHHSLSRXYXWOE-BDAKNGLRSA-N	166.176	-1.107	30	1	AAEF	
C[S@+]1(=O)C[C@H](C(=O)O)NC(=O)N1	377836267	GYBQFWBLNQOOJP-HERGUZPUSA-O	193.204	-1.203	30	1	AAEF	
COC1=CC(=O)[C@H](O)[C@H](O)[C@@H]1OC	2356334431	GSEPZJXCVYXWKJ-BIIVOSGPSA-N	188.179	-1.164	30	1	AAEF	
C#CC#CC=C[C@H](O)[C@@H](O)CO	2356492974	GXHHSLSRXYXWOE-IUCAKERBSA-N	166.176	-1.107	30	1	AAEF	
OC[C@@]12O[C@@H]1C[C@H](O)[C@@H](O)[C@@H]2O	33821452	BDIDRHMZXLEMIZ-CXNFULCWSA-N	176.168	-2.397	30	1	AAEF	in-vivo
NC(=O)C1=C(N)[C@@H](O)[C@@H]2O[C@@H]2C1=O	105567021	QLMRBXGSYQJYML-PBXRRBTRSA-N	184.151	-2.605	30	1	AAEF	
C[S@@+]1(=O)C[C@@H](C(=O)O)NC(=O)N1	377836268	GYBQFWBLNQOOJP-UCWKHXCOSA-O	193.204	-1.203	30	1	AAEF	
C#CC#CC=C[C@H](O)[C@H](O)CO	2356492973	GXHHSLSRXYXWOE-DTWKUNHWSA-N	166.176	-1.107	30	1	AAEF	
C[C@@H](O)[C@]12O[C@H]1OC(CO)=CC2=O	38672119	ZXCJKDVKXCEBEI-FOPMIJGASA-N	186.163	-1.062	30	1	AAEF	in-man
O=C[C@H](O)[C@@H](O)[C@H](O)C(O)=C(O)O	100389710	AVVCVPQEUQSDMP-NUNKFHFFSA-N	194.139	-1.889	30	1	AAEF	endogenous,in-vitro
O=C(O)[C@H](O)[C@H](O)[C@@H](O)C(=O)NO	12503873	DMGBHBFPSRKPBV-ADNNCPOWSA-N	195.127	-3.341	30	1	AAEF	in-vivo
NOS(N)(=O)=O	256055981	BTXCHYCUHBGRMK-UHFFFAOYSA-N	112.110	-1.920	30	1	AAEF	in-vitro
C=N[C@]12O[C@@H]1[C@](O)([C@H](C)O)[C@H]1O[C@H]12	2356651231	GFUUKLRKPFBBHB-RVVFJPCRSA-N	185.179	-1.325	30	1	AAEF	
NC1=C(C(=O)O)C(=O)[C@H]2O[C@H]2[C@H]1O	100305170	ATFAXYSVQZKZQN-JKUQZMGJSA-N	185.135	-2.005	30	1	AAEF	in-vitro
CN1C(=O)NC(=O)[C@@H](C=O)C1=O	103235061	SOWFYVCOZPSTFM-GSVOUGTGSA-N	170.124	-1.490	30	1	AAEF	
O=C[C@H](O)[C@H](O)[C@@H](O)C(O)=C(O)O	100389697	AVVCVPQEUQSDMP-YVZJFKFKSA-N	194.139	-1.889	30	1	AAEF	endogenous,in-vitro
C[C@@H](O)[C@@H](O)[C@@H](N)CC=O	17424111	WPJRFCZKZXBUNI-NGJCXOISSA-N	147.174	-1.356	30	1	AAEF	
O=C(O)C=CC1=CC(=O)[C@H](O)[C@@H]1O	2356448855	RKNWFOYVGFNOMG-SFYZADRCSA-N	184.147	-1.142	30	1	AAEF	
OC[C@@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1S	12503188	KGSURTOFVLAWDC-ZSNZIGRDSA-N	196.224	-2.284	30	1	AAEF	
O[C@H]1[C@@H](O)[C@H](O)[C@H]2O[C@@H]2[C@@H]1O	100090975	ZHMWOVGZCINIHW-XJTPDSDZSA-N	162.141	-2.789	30	1	AAEF	in-vitro
NC(=O)C1=C(N)C(=O)[C@@H]2O[C@@H]2C1=O	100303627	MURWZWJFURVRNT-RITPCOANSA-N	182.135	-2.396	30	1	AAEF	in-vitro
C/C(C/C=N/N=C(N)N)=N\N=C(N)N	17354312	BCXUVOYFVARGFV-HMMKTVFPSA-N	198.234	-1.715	30	1	AAEF	
NC1=C(C(=O)O)C(=O)[C@H]2O[C@H]2[C@@H]1O	105558543	ATFAXYSVQZKZQN-PBXRRBTRSA-N	185.135	-2.005	30	1	AAEF	
O=C(NO)[C@H]1N[C@@H]1C(=O)NO	1561405	WQFFMXTWKARHNS-LWMBPPNESA-N	161.117	-2.662	30	1	AAEF	
N[C@@H](C(=O)O)[C@H](CC=O)C(=O)NO	5112851	MPBZRCYIZWWVPG-IUYQGCFVSA-N	190.155	-1.891	30	1	AAEF	in-vitro
O=C(O)/C=C/C(=O)C[C@H](O)CO	33822292	HBKNKDDAXCBQRH-IPWVHJGXSA-N	174.152	-1.060	30	1	AAEF	
O=C1C=C[C@H](O)[C@]2(CO)O[C@H]12	17061954	GAGWCYWDAZARDD-XVMARJQXSA-N	156.137	-1.384	30	3	AAEF	
O=C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	14438827	YOWZFXGYLFJKGZ-ZXXMMSQZSA-N	178.140	-3.013	30	1	AAEF	in-vitro
Nc1nc2c(c(=O)[nH]1)N[C@@H](C=O)CN2	36470936	LBARDZPDAYELSB-GSVOUGTGSA-N	195.182	-1.243	30	1	AAEF	in-vitro
O=C(CNCP(=O)(O)O)NO	13644042	DSADRDIOOIRTOU-UHFFFAOYSA-N	184.088	-1.783	30	1	AAEF	
C=N[C@]12O[C@@H]1[C@](O)([C@H](C)O)[C@@H]1O[C@@H]12	2356651229	GFUUKLRKPFBBHB-NTZPWTIWSA-N	185.179	-1.325	30	1	AAEF	
O=C[C@@H]1C[C@H](O)CN1	59736683	UGVVZFVORJSZDD-WHFBIAKZSA-N	115.132	-1.092	30	1	AAEF	in-vitro
C/C(C/C=N\NC(=N)N)=N\NC(=N)N	17354311	BCXUVOYFVARGFV-XPWJWFAVSA-N	198.234	-1.296	30	1	AAEF	
CN[C@]12C=C[C@](O)([C@@H](C)O)[C@H]1O2	2356839847	LYYDCCHTFYDGBN-NGJRWZKOSA-N	171.196	-1.017	30	1	AAEF	
N[C@@H](CN1C=CC(=O)C(=O)C1)C(=O)O	957691065	BLYDGIISUNWHLF-YFKPBYRVSA-N	198.178	-1.634	30	1	AAEF	
COC(=O)C1=C(N)C(=O)[C@H]2O[C@@H]2C1=O	2356393402	JLLYGNPZYPEXTC-RNFRBKRXSA-N	197.146	-1.709	30	1	AAEF	
CN[C@]12C=C[C@](O)([C@@H](C)O)[C@@H]1O2	2356839846	LYYDCCHTFYDGBN-KVPKETBZSA-N	171.196	-1.017	30	1	AAEF	
C=N[C@]12O[C@@H]1[C@](O)([C@H](C)O)[C@H]1O[C@@H]12	2356651228	GFUUKLRKPFBBHB-FWRBPFIFSA-N	185.179	-1.325	30	1	AAEF	
C/C(C/C=N\NC(=N)N)=N/NC(=N)N	103218903	BCXUVOYFVARGFV-LPPGRIHKSA-N	198.234	-1.296	30	1	AAEF	
O=C1C=C[C@H](O)[C@@]2(CO)O[C@@H]12	5438474	GAGWCYWDAZARDD-LYFYHCNISA-N	156.137	-1.384	30	3	AAEF	
CN[C@]12C=C[C@](O)([C@H](C)O)[C@H]1O2	2356839849	LYYDCCHTFYDGBN-YWIQKCBGSA-N	171.196	-1.017	30	1	AAEF	
C/C(=N\N)C1C(=O)NC(=O)NC1=O	103235893	BJCJTMLXVPNSBY-WTDSWWLTSA-N	184.155	-1.697	30	1	AAEF	
O=C[C@H](O)[C@H](O)[C@H](O)C(O)=C(O)O	100389705	AVVCVPQEUQSDMP-HZLVTQRSSA-N	194.139	-1.889	30	1	AAEF	endogenous,in-vitro
OC[C@@H](O)C(O[C@H]1CO1)O[C@@H]1CO1	26639759	JDTXKGPXLIPDQC-FTFTVQOISA-N	192.167	-1.589	30	1	AAEF	
C[S@@+]1(=O)C[C@H](C(=O)O)NC(=O)N1	377836266	GYBQFWBLNQOOJP-GJJZLTNQSA-O	193.204	-1.203	30	1	AAEF	
C=N[C@]12O[C@@H]1[C@](O)([C@H](C)O)[C@@H]1O[C@H]12	2356651230	GFUUKLRKPFBBHB-RIVGTQPSSA-N	185.179	-1.325	30	1	AAEF	
NN[C@H]1C(=O)C=CC=C1C(=O)O	2356823894	GPUHYCHRNJHQBW-ZCFIWIBFSA-N	168.152	-1.032	30	1	AAEF	
C[C@@H](O)[C@@H](N)[C@H](O)[C@@H](N)C=O	64622627	UOKKJQVOZSYEJM-JGWLITMVSA-N	162.189	-2.418	30	1	AAEF	in-vitro
COC(=O)C1=C(N)C(=O)[C@H]2O[C@H]2C1=O	2356393401	JLLYGNPZYPEXTC-NKWVEPMBSA-N	197.146	-1.709	30	1	AAEF	
C=C1CN=c2nc(N)[nH]c(=O)c2=N1	95921349	CHIXTMVYEYYHIG-UHFFFAOYSA-N	177.167	-1.881	30	1	AAEF	in-vitro
O=C(O)C=CC1=CC(=O)[C@@H](O)[C@H]1O	2356448854	RKNWFOYVGFNOMG-JGVFFNPUSA-N	184.147	-1.142	30	1	AAEF	
OC[C@H]1O/C(=N\O)[C@@H](O)[C@@H](O)[C@H]1O	40656217	PJCCUACQELNHMX-GHAIOTCRSA-N	193.155	-2.752	30	1	AAEF	
N[C@@H](CCP(=O)(O)O)C(=O)NO	13644110	FHMAKACGDXCLNE-VKHMYHEASA-N	198.115	-1.613	30	1	AAEF	
CC(=O)C(=[N+]=[N-])C(=O)NCC#N	5940912	DTGFTVZXEQQXNW-UHFFFAOYSA-N	166.140	-1.114	30	1	AAEF