smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	100880395	PNNNRSAQSRJVSB-VANKVMQKSA-N	164.157	-2.351	30	30	AAEC	
C=C[C@@H](O)[C@H](O)CN	75519392	RIBWZLJVEAAKEZ-RFZPGFLSSA-N	117.148	-1.147	30	30	AAEC	
C[C@H](O)C#CC#CC#CC#CC(N)=O	6019976	MGQYNHBGKXGGRA-JTQLQIEISA-N	185.182	-1.134	30	30	AAEC	
NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	255981697	JRIOKBXQMHEJOZ-NRXMZTRTSA-N	193.155	-3.886	30	30	AAEC	
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O	100389567	IAJILQKETJEXLJ-MGCNEYSASA-N	194.139	-3.287	30	30	AAEC	endogenous,in-vitro
NC(N)=NCO	5131681	MBEVSMZJMIQVBG-UHFFFAOYSA-N	89.098	-1.790	30	30	AAEC	
N#CCN1C(=O)C[C@H](N)C1=O	39059448	JFWKDNJDJFKBSH-BYPYZUCNSA-N	153.141	-1.404	30	30	AAEC	
C#CC(=O)NCC(=O)O	19483606	NIEHWHFNJMQUMR-UHFFFAOYSA-N	127.099	-1.180	30	30	AAEC	
CON=C1CNC[C@@H]1O	255968390	CZXXUAZLKWGVIC-YFKPBYRVSA-N	130.147	-1.047	30	30	AAEC	
CC(=O)NCCN/C=N\NN	39136579	CKTNVANQPUCSKP-UHFFFAOYSA-N	159.193	-1.881	30	30	AAEC	
C=C[C@H](O)[C@H](O)CN	34264772	RIBWZLJVEAAKEZ-CRCLSJGQSA-N	117.148	-1.147	30	30	AAEC	
NC1=NC(=O)NC(=O)[C@@H]1C=O	100210624	ZLMVVMIFXLHKSX-UWTATZPHSA-N	155.113	-1.592	30	30	AAEC	
O[C@@H]1[C@@H]2OC[C@@H](O2)[C@H]2O[C@H]12	101178539	NDCSJPPJAVCLMI-AIECOIEWSA-N	144.126	-1.130	30	30	AAEC	in-vitro
CN(CC=O)C(=O)CO	39077891	HOWZNCWCGQNOHV-UHFFFAOYSA-N	131.131	-1.364	30	30	AAEC	
C1NC[C@]2(N1)OC[C@H]1O[C@@H]12	100096836	NSWTZAPXEJFCNV-SRQIZXRXSA-N	142.158	-1.369	30	30	AAEC	
C=C1CCO[C@@H]2NC(=O)[C@H]1NC2=O	27855015	BSWAKPMUPFLVGI-XNCJUZBTSA-N	182.179	-1.096	30	30	AAEC	
N#CCS(N)(=O)=O	38136968	PLEATGIFHFOQGS-UHFFFAOYSA-N	120.133	-1.202	30	30	AAEC	in-vitro
C#CCN[C@H]1CS(=O)(=O)C[C@@H]1O	37487581	SNJVKENPYDRUAO-BQBZGAKWSA-N	189.236	-1.633	30	30	AAEC	
C=C(C(=O)O)[C@@H](O)CO	13334814	OIWJREZAJZVGQN-BYPYZUCNSA-N	132.115	-1.020	30	30	AAEC	
CNC(=NCC(=O)O)NC	104627409	YXWDZUGIIGEORF-UHFFFAOYSA-N	145.162	-1.134	30	30	AAEC	
CN1C(=O)N/C(=N/N)[C@H](N)C1=O	38804443	YTHMJAYDQBKNOJ-REOHCLBHSA-N	171.160	-2.233	30	30	AAEC	
OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N\O	136972808	FQDOAQMGAIINEJ-HTGJBILCSA-N	195.171	-3.118	30	30	AAEC	
NC1=C(C(=O)O)C(=O)[C@H]2O[C@H]2C1=O	100304783	YWEJARDWQNOPAX-RITPCOANSA-N	183.119	-1.797	30	30	AAEC	in-vitro
O=C[C@H](O)[C@@H](O)C[C@H](O)CO	5131788	FRJOXJBNQDZEBI-ZLUOBGJFSA-N	164.157	-2.350	30	30	AAEC	in-vitro
C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	114976629	NUYNQYILQHTROB-IECVIRLLSA-N	194.183	-2.990	30	30	AAEC	
CN1C(=O)N/C(=N/N)[C@@H](N)C1=O	38804441	YTHMJAYDQBKNOJ-UWTATZPHSA-N	171.160	-2.233	30	30	AAEC	
O=CC(O)O	111389183	ROUFUEVOXWOSOA-UHFFFAOYSA-N	76.051	-1.504	30	30	AAEC	
O=C(O)C#CCN1CCNCC1	141635311	QNNOXNDUPDUGTC-UHFFFAOYSA-N	168.196	-1.020	30	30	AAEC	
C[C@@](N)(C(=O)O)C(=O)NO	604971862	TWSZBMWQULUGEZ-BYPYZUCNSA-N	148.118	-1.706	30	30	AAEC	
N=C(N=C(N)N)N1CCNCC1	82164587	WEIAHRZQEKRKDJ-UHFFFAOYSA-N	170.220	-1.900	30	30	AAEC	in-vitro
C#C[B-]12OC(=O)C[N+]1(C)CC(=O)O2	200048180	FONOTKMIYWPXMS-UHFFFAOYSA-N	180.956	-1.342	30	30	AAEC	
NC1=NN=C(N)C1=NO	39074309	IADIQNNUBGUWDG-UHFFFAOYSA-N	127.107	-1.540	30	30	AAEC	
CC(=O)N[C@H](CS)C(N)=O	5298692	UJCHIZDEQZMODR-SCSAIBSYSA-N	162.214	-1.094	30	30	AAEC	
NC1=NNC(=O)/C1=N/O	4552327	ZMBAHAMGUBSLED-UHFFFAOYSA-N	128.091	-1.781	30	30	AAEC	
CCCN1CCNC[C@H]1N=C(N)N	198591514	WNQXVESFGLJBII-ZETCQYMHSA-N	185.275	-1.099	30	30	AAEC	
N[C@H](C(=O)O)[C@H](S)C(=O)O	39059248	MWUQQPGZOPQTIX-LWMBPPNESA-N	165.170	-1.219	30	30	AAEC	in-vitro
N/N=C/NCC[C@H](N)C(=O)O	33505939	FEOGQHIHLDRZBR-BYPYZUCNSA-N	160.177	-1.720	30	30	AAEC	
CS(=O)(=O)ON	106398064	NHCGQXPQGHFCPN-UHFFFAOYSA-N	111.122	-1.164	30	30	AAEC	
CN(C)CC(=O)N=C(N)N	39079297	WUWSSNMATXNPNU-UHFFFAOYSA-N	144.178	-1.652	30	30	AAEC	
N#Cc1c(N)no[n+]1[O-]	59115238	BRUWSSMRVGSTKJ-UHFFFAOYSA-N	126.075	-1.238	30	30	AAEC	
NOS(=O)(=O)ON	2242124622	SBXFGBBTYRHJFF-UHFFFAOYSA-N	128.109	-1.988	30	30	AAEC	
C[C@](N)(C(=O)O)C(=O)NO	604971863	TWSZBMWQULUGEZ-SCSAIBSYSA-N	148.118	-1.706	30	30	AAEC	
N#C[C@@H](N)[C@H](N)C#N	34291044	XBXQRUBOMCRRTA-QWWZWVQMSA-N	110.120	-1.312	30	30	AAEC	
NC(N)=NN/N=N/c1nn[nH]n1	5783683	HACNVSXKTGSSTA-UHFFFAOYSA-N	170.140	-2.024	30	30	AAEC	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=NO	308149207	FQDOAQMGAIINEJ-SLPGGIOYSA-N	195.171	-3.118	30	30	AAEC	
N[C@@H](CC[C@@H](O)C=O)C(=O)O	13512537	DAAGYSXTLYIDHZ-UHNVWZDZSA-N	161.157	-1.262	30	30	AAEC	in-vitro
N/N=C(/N)NCCO	78720705	XJXOQKKKNATWCS-UHFFFAOYSA-N	118.140	-2.243	30	30	AAEC	
O=C1C=C(CO)OC[C@@H]1O	39061349	JIBXVSFSACWYDE-LURJTMIESA-N	144.126	-1.177	30	30	AAEC	
O=C1CNC(=O)[C@@H](CCS)N1	45814330	BXRKUUUJRQQYAG-SCSAIBSYSA-N	174.225	-1.079	30	30	AAEC	
N=C(O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=O	137974676	JRIOKBXQMHEJOZ-TXICZTDVSA-N	193.155	-2.836	30	30	AAEC	
C#CCC/N=C(\N)N=C(N)N	215790446	NEVOTURTBNKXAN-UHFFFAOYSA-N	153.189	-1.402	30	30	AAEC	
NC(N)=NC[C@@H](F)C[C@H](N)C(=O)O	141501787	PAOMIWIMTZCDIU-IMJSIDKUSA-N	192.194	-1.600	30	30	AAEC	
CN(C)/C=N/[C@H](O)CO	39077959	RCZQTJGGTGUQFZ-YWSOBTQUSA-N	132.163	-1.113	30	30	AAEC	
Cn1cc(/C(N)=N/O)nn1	306349365	UXJSKNOALKPRKZ-UHFFFAOYSA-N	141.134	-1.090	30	30	AAEC	
O[C@H]1[C@@H]2OC[C@@H](O2)[C@H]2O[C@H]12	101178541	NDCSJPPJAVCLMI-QZABAPFNSA-N	144.126	-1.130	30	30	AAEC	in-vitro
CC(=O)N[C@H](C=O)C[C@@H](C=O)CO	1562974	XIFZJQYYQQWMIB-YUMQZZPRSA-N	187.195	-1.113	30	30	AAEC	
O=C[C@H]1CNCCN1	90755487	GJPBJDRVNHKBOO-RXMQYKEDSA-N	114.148	-1.253	30	30	AAEC	
NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O	255981696	JRIOKBXQMHEJOZ-KKQCNMDGSA-N	193.155	-3.886	30	30	AAEC	in-vitro
CNC(=O)C/C(N)=N\O	36929663	RDMCKSRVDHXJCG-UHFFFAOYSA-N	131.135	-1.131	30	30	AAEC	in-vitro
OCC(CO)(CO)COC[C@@H]1CO1	33604972	SRTFSXUQGZSYIO-SSDOTTSWSA-N	192.211	-1.635	30	30	AAEC	
C[C@H](O)[C@@H](O)[C@@H](N)CC=O	6030220	WPJRFCZKZXBUNI-HCWXCVPCSA-N	147.174	-1.356	30	30	AAEC	in-vitro
N[C@H]1CC(=O)N(O)C1=O	39094957	BWUBGRMKMAHYCO-REOHCLBHSA-N	130.103	-1.538	30	30	AAEC	
C=C[C@@H](O)[C@@H](O)CN	36447740	RIBWZLJVEAAKEZ-UHNVWZDZSA-N	117.148	-1.147	30	30	AAEC	
N[C@H]1CN(O)C1=O	39118184	WIPRZRRNYWZHTF-REOHCLBHSA-N	102.093	-1.455	30	30	AAEC	
C[C@@H]1C(=O)N(O)CC(=O)N1O	96330944	DSJYIRSNTOXIQD-GSVOUGTGSA-N	160.129	-1.176	30	30	AAEC	
C[C@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@@H]1O	59522709	SGCGFOOGTWZYCQ-PQMKYFCFSA-N	180.225	-1.256	30	30	AAEC	
CN1CCN(CC(=O)NO)CC1	39113880	ZJFLGLKGBPBGLZ-UHFFFAOYSA-N	173.216	-1.261	30	30	AAEC	
OCC(CO)(CO)COC[C@H]1CO1	33604973	SRTFSXUQGZSYIO-ZETCQYMHSA-N	192.211	-1.635	30	30	AAEC	
O=[S@@]1OC[C@@H](CO)O1	5157243	WIPAUXGFNHDOOK-NHBGOVDGSA-N	138.144	-1.027	30	30	AAEC	
COS(=O)(=O)CCO	5998106	ARDOMBFXFIFOFX-UHFFFAOYSA-N	140.160	-1.045	30	30	AAEC	
N#CC1(N)CS(=O)(=O)C1	261004223	UFUCDAIPNYLQDX-UHFFFAOYSA-N	146.171	-1.364	30	30	AAEC	
Cc1c(C#N)c(=O)[nH]c(=O)n1N	238517576	LUFHDEUYQGHBJS-UHFFFAOYSA-N	166.140	-1.570	30	30	AAEC	
N[C@@H](CS)C(=O)OCCO	39058475	VLIHNGMXUIJCTK-BYPYZUCNSA-N	165.214	-1.221	30	30	AAEC	
OCC#CCOCCO	1995272	IYPXDXFMIFEISF-UHFFFAOYSA-N	130.143	-1.009	30	30	AAEC	
CC1=C(O)[C@H](O)[C@@H](O)[C@H](O)C1=O	14761022	KUMBPQQUJPNQLZ-RRKCRQDMSA-N	174.152	-1.516	30	30	AAEC	
CC(=O)O/N=C(\C#N)C(N)=O	196441212	YCPSWSIIAQNHCQ-XBXARRHUSA-N	155.113	-1.086	30	30	AAEC	
N/C(=N/O)c1noc(N)n1	38803766	XKYWOJCAAKXTKB-UHFFFAOYSA-N	143.106	-1.254	30	30	AAEC	
N/N=C1\COCCN1	74942485	RCQYQVVZSFVDPL-UHFFFAOYSA-N	115.136	-1.122	30	30	AAEC	
C#CCNS(N)(=O)=O	118858040	RRSVDORRVROYFA-UHFFFAOYSA-N	134.160	-1.587	30	30	AAEC	
O=C1C=C(CO)[C@@H](O)[C@H]1O	39061414	DVMPEVOBVDWDFV-RITPCOANSA-N	144.126	-1.790	30	30	AAEC	
C1NC[C@]2(N1)OC[C@@H]1O[C@H]12	100096834	NSWTZAPXEJFCNV-JKUQZMGJSA-N	142.158	-1.369	30	30	AAEC	
C#C[C@@H](O)CN	78725153	XAWPLGYBQWZYRZ-SCSAIBSYSA-N	85.106	-1.061	30	30	AAEC	
C=C(N)[C@H](N)C(=O)OC	238361403	SUXGLZOCCKSWEX-BYPYZUCNSA-N	130.147	-1.041	30	30	AAEC	
C[C@@H](O)[C@@H](O)C[C@@H](O)C=O	3650230	GNTQICZXQYZQNE-PBXRRBTRSA-N	148.158	-1.322	30	30	AAEC	in-vitro
CC(=O)N[C@@H](C=O)C[C@@H](C=O)CO	1562975	XIFZJQYYQQWMIB-JGVFFNPUSA-N	187.195	-1.113	30	30	AAEC	
O=C1C=C[C@H](O)O[C@H]1CO	39061355	NSJVIVKHQZLLFB-NTSWFWBYSA-N	144.126	-1.179	30	30	AAEC	
C[C@H]1O[C@H](S)[C@@H](O)[C@@H](O)[C@@H]1O	59543860	SGCGFOOGTWZYCQ-RWOPYEJCSA-N	180.225	-1.256	30	30	AAEC	
O=C(O)C[C@@H]1NC(=O)CN(O)C1=O	39115323	KQGOKNMAASPNHX-VKHMYHEASA-N	188.139	-1.823	30	30	AAEC	
CN(O)C(=O)CN	5463736	SAHKRARBJVIRKN-UHFFFAOYSA-N	104.109	-1.207	30	30	AAEC	
N#CCCNCCNCCNCCN	22589774	IHUXKNVDSOLKCH-UHFFFAOYSA-N	199.302	-1.372	30	30	AAEC	
CN[C@H]1CNC(NC(C)=O)=CC1=O	39126507	VOCFILYYQDYBPK-LURJTMIESA-N	183.211	-1.276	30	30	AAEC	
O=C1C=C[C@H](CO)O[C@@H]1O	33975157	WNKYVCKDIDTELO-XINAWCOVSA-N	144.126	-1.179	30	30	AAEC	
N#C[C@@H](N)[C@@H](N)C#N	34291043	XBXQRUBOMCRRTA-ZXZARUISSA-N	110.120	-1.312	30	30	AAEC	
C#C[C@H](O)CN	78725149	XAWPLGYBQWZYRZ-BYPYZUCNSA-N	85.106	-1.061	30	30	AAEC	
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](S)CO	307912247	IJJLRUSZMLMXCN-OMMKOOBNSA-N	196.224	-2.441	30	30	AAEC	
N#Cc1c(N)[nH]c(=O)[nH]c1=O	147241015	PJTGLYRRAMJTBM-UHFFFAOYSA-N	152.113	-1.483	30	30	AAEC	
N#CCCN1CCN[C@H](C(N)=O)C1	39114335	WQKVZLRYHWSTRI-ZETCQYMHSA-N	182.227	-1.341	30	30	AAEC	
C=C[C@H](O)[C@@H](O)CN	59086297	RIBWZLJVEAAKEZ-WHFBIAKZSA-N	117.148	-1.147	30	30	AAEC	
O=C(COP(=O)(O)O)NO	3873625	BAXHHWZKQZIJID-UHFFFAOYSA-N	171.045	-1.399	30	30	AAEC	in-vivo
NC1=NC(=O)NC(=O)[C@H]1C=O	100210625	ZLMVVMIFXLHKSX-REOHCLBHSA-N	155.113	-1.592	30	30	AAEC	
NC(=O)[C@@H](N)CS	4809392	YEDNBEGNKOANMB-REOHCLBHSA-N	120.177	-1.271	30	30	AAEC	in-vivo
N#C[C@H](N)CN	83428667	AHHLOPQSUMHMJL-GSVOUGTGSA-N	85.110	-1.204	30	30	AAEC	
O=C1C=C[C@@H](O)O[C@H]1CO	39061353	NSJVIVKHQZLLFB-WDSKDSINSA-N	144.126	-1.179	30	30	AAEC	
O=C1C=C[C@@H](O)O[C@@H]1CO	38282055	NSJVIVKHQZLLFB-RITPCOANSA-N	144.126	-1.179	30	30	AAEC	
C=C(C(=O)O)[C@H](O)CO	13334812	OIWJREZAJZVGQN-SCSAIBSYSA-N	132.115	-1.020	30	30	AAEC	
N/N=C/NCC[C@@H](N)C(=O)O	33505938	FEOGQHIHLDRZBR-SCSAIBSYSA-N	160.177	-1.720	30	30	AAEC	
N#CCCN1CCN[C@@H](C(N)=O)C1	39114334	WQKVZLRYHWSTRI-SSDOTTSWSA-N	182.227	-1.341	30	30	AAEC	
CC(=O)N[C@@H](C=O)C[C@H](C=O)CO	1562973	XIFZJQYYQQWMIB-HTQZYQBOSA-N	187.195	-1.113	30	30	AAEC	
O=C1C=C[C@H](CO)O[C@H]1O	90697635	WNKYVCKDIDTELO-INEUFUBQSA-N	144.126	-1.179	30	30	AAEC	
N#CN/C(=N/CO)NCO	5606954	IPGBSGQYXVGOAA-UHFFFAOYSA-N	144.134	-2.098	30	30	AAEC	
N#C/N=C(\N)NC(=N)N	5178341	BYMLAARMPRFEIG-UHFFFAOYSA-N	126.123	-1.735	30	30	AAEC	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	96329074	NUYNQYILQHTROB-PAMBMQIZSA-N	194.183	-2.990	30	30	AAEC	
C=C1CCO[C@H]2NC(=O)[C@H]1NC2=O	100283097	BSWAKPMUPFLVGI-YLWLKBPMSA-N	182.179	-1.096	30	30	AAEC	
N#Cc1cn(N)c(=O)[nH]c1=O	238602747	SQKBXTPQYVGSQA-UHFFFAOYSA-N	152.113	-1.878	30	30	AAEC	
N[C@@H](CC[C@H](O)C=O)C(=O)O	13512544	DAAGYSXTLYIDHZ-WHFBIAKZSA-N	161.157	-1.262	30	30	AAEC	in-vitro
N#C[C@@H](N)CN	83428666	AHHLOPQSUMHMJL-VKHMYHEASA-N	85.110	-1.204	30	30	AAEC	
N#Cc1nc2c(=O)[nH][nH]c2[nH]c1=O	39410896	LYKAESSPQRMMJG-UHFFFAOYSA-N	177.123	-1.189	30	30	AAEC	
N#C[C@H](N)[C@@H](N)C#N	34291046	XBXQRUBOMCRRTA-IMJSIDKUSA-N	110.120	-1.312	30	30	AAEC	
O=C1C=C[C@@H](O)[C@](O)(C(=O)O)[C@H]1O	2265351728	JMVWMKVAPUMDKH-JCGDXUMPSA-N	188.135	-2.337	30	30	AAEC	
CO[C@H](C=O)[C@@H](O)[C@H](O)[C@@H](C)O	3650148	VCUILRLOJMHSMR-DBRKOABJSA-N	178.184	-1.697	30	30	AAEC	
NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238556558	JRIOKBXQMHEJOZ-QMKXCQHVSA-N	193.155	-3.886	30	30	AAEC	
O=C1C=C(CO)[C@H](O)[C@@H]2O[C@H]12	32296373	RZGZRGXCPXHJFW-XVMARJQXSA-N	156.137	-1.384	30	30	AAEC	
OC[C@H]1O[C@H](/C=N/O)[C@@H](O)[C@@H]1O	39935787	LOWIEQVCSWOMAE-VUZDSOHLSA-N	177.156	-2.072	30	30	AAEC	in-vitro
N[C@@H](CCS)S(N)(=O)=O	115839645	GTXFLMNABKFSNL-GSVOUGTGSA-N	170.259	-1.120	30	30	AAEC	
CCCN1CCNC[C@@H]1N=C(N)N	198591494	WNQXVESFGLJBII-SSDOTTSWSA-N	185.275	-1.099	30	30	AAEC	
NC(=N\CO)/N=C(\N)NCO	5112546	MNTGULWOSINLPT-UHFFFAOYSA-N	161.165	-2.895	30	30	AAEC	
NN=CS(=O)(=O)O	382635905	OCUALGGRTZGVPG-UHFFFAOYSA-N	124.121	-1.224	30	30	AAEC	
CN[C@@H]1CNC(NC(C)=O)=CC1=O	39126506	VOCFILYYQDYBPK-ZCFIWIBFSA-N	183.211	-1.276	30	30	AAEC	
CC1=NC(=O)[C@H]([N+](=O)[O-])C(=O)N1	100244503	ZZNISJSMHFZAJF-UHFFFAOYSA-N	171.112	-1.294	30	30	AAEC	
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O	100054811	IAJILQKETJEXLJ-LECHCGJUSA-N	194.139	-3.287	30	30	AAEC	endogenous,in-man
O=C1CNC(=O)[C@H](CCS)N1	45814333	BXRKUUUJRQQYAG-BYPYZUCNSA-N	174.225	-1.079	30	30	AAEC	
C[C@@H]1CC(=O)NN/C1=N\N	38433710	JPBRFZNPGNQLOM-GSVOUGTGSA-N	142.162	-1.081	30	30	AAEC	
O=C(NO)c1ncc[nH]c1=O	38321202	AOXBUAMBFQNECP-UHFFFAOYSA-N	155.113	-1.111	30	30	AAEC	
N#CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	103846396	CPHSXUIZSJHWLU-UHFFFAOYSA-N	176.044	-1.006	30	30	AAEC	
CC(=O)N[C@H](C=O)C[C@H](C=O)CO	1562972	XIFZJQYYQQWMIB-SFYZADRCSA-N	187.195	-1.113	30	30	AAEC	
COC1=C(O)N(C)C(=O)C(=O)C1=O	14488350	ZWAKJHGDSDLYGM-UHFFFAOYSA-N	185.135	-1.030	30	30	AAEC	
O=C1CC[C@H](C(=O)NO)N1	5133423	ANPFIWMQFQGGFQ-GSVOUGTGSA-N	144.130	-1.230	30	30	AAEC	
C[C@@H](O)C#CC#CC#CC#CC(N)=O	6032408	MGQYNHBGKXGGRA-SNVBAGLBSA-N	185.182	-1.134	30	30	AAEC	
O=C[C@@H]1CNCCN1	78196555	GJPBJDRVNHKBOO-YFKPBYRVSA-N	114.148	-1.253	30	30	AAEC	
C=C(N)[C@@H](N)C(=O)OC	238799997	SUXGLZOCCKSWEX-SCSAIBSYSA-N	130.147	-1.041	30	30	AAEC	
NC1=C(C(=O)O)C(=O)[C@H]2O[C@@H]2C1=O	137986503	YWEJARDWQNOPAX-PHDIDXHHSA-N	183.119	-1.797	30	30	AAEC	
NC(=O)C#CC#CC#CCO	5722724	OXONWCQUZYDTNF-UHFFFAOYSA-N	147.133	-1.526	30	30	AAEC	endogenous,in-man
O=C1C=C(CO)OC[C@H]1O	39061351	JIBXVSFSACWYDE-ZCFIWIBFSA-N	144.126	-1.177	30	30	AAEC	
N#CCN(CCO)CCO	21983139	WYTYJSOEBBLPAE-UHFFFAOYSA-N	144.174	-1.203	30	30	AAEC	in-vitro
C1NC[C@]2(N1)OC[C@@H]1O[C@@H]12	39131900	NSWTZAPXEJFCNV-ZLUOBGJFSA-N	142.158	-1.369	30	30	AAEC	
O=[N+]([O-])N=C1NCOCN1	59520197	WHDVTHIOPKCRGZ-UHFFFAOYSA-N	146.106	-1.342	30	30	AAEC	
N#CC(C#N)=N[C@@H](C#N)C(N)=O	39135600	IRKOYAWZSISOIY-YFKPBYRVSA-N	161.124	-1.148	30	30	AAEC	
N/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO	104524767	DDYSEMXAEFWYGX-OXCOELSPSA-N	164.161	-2.994	30	30	AAEC	
C[C@H]1CC(=O)NN/C1=N\N	38433711	JPBRFZNPGNQLOM-VKHMYHEASA-N	142.162	-1.081	30	30	AAEC	
N#CC(C#N)=N[C@H](C#N)C(N)=O	39135601	IRKOYAWZSISOIY-RXMQYKEDSA-N	161.124	-1.148	30	30	AAEC	
CN1CCN(/C(N)=N\O)CC1	39081145	JXVYVKVMVOGMAX-UHFFFAOYSA-N	158.205	-1.062	30	30	AAEC	
C#CC(=O)NC[C@H](N)C(=O)O	39057914	ZKDRKJJXALIWAM-BYPYZUCNSA-N	156.141	-1.852	30	30	AAEC	
N[C@H](C(=O)O)[C@@H](S)C(=O)O	39059249	MWUQQPGZOPQTIX-NHYDCYSISA-N	165.170	-1.219	30	30	AAEC	in-vitro
O=[S@@]1OC[C@H](CO)O1	5157056	WIPAUXGFNHDOOK-SUZIUWRMSA-N	138.144	-1.027	30	30	AAEC	
O=C1C=C[C@H](O)O[C@@H]1CO	38282056	NSJVIVKHQZLLFB-PHDIDXHHSA-N	144.126	-1.179	30	30	AAEC	
N[C@@H](/C=N\O)[C@@H](O)[C@H](O)[C@H](O)CO	44075946	FVDKDBIDDMOXSP-ZXGIQDOWSA-N	194.187	-3.151	30	30	AAEC	in-vitro
C[C@H]1C(=O)N(O)CC(=O)N1O	96330947	DSJYIRSNTOXIQD-VKHMYHEASA-N	160.129	-1.176	30	30	AAEC	
C=CCN1CC(=O)N(CO)C(=O)C1	200070567	WOCDLBKEXTXPCB-UHFFFAOYSA-N	184.195	-1.207	30	30	AAEC	
O=[S@]1OC[C@@H](CO)O1	5157242	WIPAUXGFNHDOOK-KQONEMSQSA-N	138.144	-1.027	30	30	AAEC	
C1NC[C@]2(N1)OC[C@H]1O[C@H]12	39131898	NSWTZAPXEJFCNV-PBXRRBTRSA-N	142.158	-1.369	30	30	AAEC	
O=[S@]1OC[C@H](CO)O1	5157055	WIPAUXGFNHDOOK-FIQSIYOXSA-N	138.144	-1.027	30	30	AAEC