smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](N=C=S)[C@@H]2O)c(=O)n1	169318390	XBEIGXCLXOKTRW-BUJSFMDZSA-N	284.297	-1.453	50	1	CAGF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1OO	169322962	VNONQDFLWGFAJR-BYPJNBLXSA-N	278.192	-2.023	50	1	CAGF	
CC(=O)N[C@@H]1[C@@H](NC(=O)CCl)O[C@H](CO)[C@H](O)[C@@H]1O	169403666	HBWYPXIWWYDJDZ-INDGLOLGSA-N	296.707	-2.715	50	1	CAGF	
CN(NO)C(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	58649729	LUNQAAUVSFIVKD-NYMZXIIRSA-N	267.238	-3.679	50	1	CAGF	in-vitro
O=C(O)c1cccc(CS(=O)(=O)NCB(O)O)c1	205324584	AHCSCYIPIIBZTG-UHFFFAOYSA-N	273.075	-1.184	50	1	CAGF	in-vitro
O=NN(CCF)C(=O)N[C@@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@H]1O	29214751	QPRHVMGHOJWNRV-RZUNNTJFSA-N	297.239	-2.551	50	1	CAGF	
N[C@@](CCCCB(O)O)(CCS(N)(=O)=O)C(=O)O	1857539486	AGFMNUITLVUNFI-QMMMGPOBSA-N	282.127	-1.910	50	1	CAGF	
CC(=O)N[C@H]1[C@@H](NC(=O)CCl)O[C@H](CO)[C@H](O)[C@H]1O	169403679	HBWYPXIWWYDJDZ-HHCWIIQDSA-N	296.707	-2.715	50	1	CAGF	
CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)[C@H]1CCC(=O)N1	170084295	GVCXDPXWUCFOOE-BDAKNGLRSA-N	297.120	-2.274	50	1	CAGF	
N[C@](CCCCB(O)O)(CCNS(N)(=O)=O)C(=O)O	1857563254	SHDUUOLSQIFXGL-MRVPVSSYSA-N	297.142	-2.405	50	1	CAGF	
CS(=O)(=O)c1ncn2c(=O)n(CCCl)nnc12	27192626	ZNSWWWOHNIHHPP-UHFFFAOYSA-N	277.693	-1.072	50	1	CAGF	
O=C(NN[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1cccnc1	13151879	HBQKBRKBONOBMU-SSSAOXCUSA-N	299.283	-2.884	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CCN	26492087	OMFBJKZBQNPEAO-SFYZADRCSA-N	262.310	-2.149	50	1	CAGF	
O=C/C=C/n1c(=O)ccn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	49018911	NXMAIVOZEHBDQB-DJIDOQGKSA-N	298.251	-2.709	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](CCCN)NC(=O)CN	206723633	NVERDYRLCXQAQC-QMMMGPOBSA-N	289.336	-2.394	50	1	CAGF	
O=C(O)c1ccc(CS(=O)(=O)NCB(O)O)cc1	170136315	XFGLPAZMEWKDFW-UHFFFAOYSA-N	273.075	-1.184	50	1	CAGF	in-vitro
OC[C@@H]1O[C@@H](O/N=C/CCl)[C@@H](O)[C@@H](O)[C@H]1O	40548007	KXXAAGQNEHGJNB-WWUWHIMWSA-N	255.654	-1.973	50	1	CAGF	
N#CC=CCCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356603581	FPDVFIDDRDSRAU-XXFSISAASA-N	259.258	-1.727	50	1	CAGF	
O=NN(CCF)C(=O)N[C@@H]1[C@H](O)[C@@H](O)O[C@H](CO)[C@H]1O	29214759	QPRHVMGHOJWNRV-OMKQZNDVSA-N	297.239	-2.551	50	1	CAGF	
N=C(N)NNC(=O)c1cccc(C(=O)NNC(=N)N)c1	66251752	UHBRSOWYAYJJBZ-UHFFFAOYSA-N	278.276	-2.058	50	1	CAGF	
NN(CC(=O)O)C(=O)C[C@H](O)C(=O)NCc1ccccc1	58649538	ROPIKOKIAWFVJE-JTQLQIEISA-N	295.295	-1.159	50	1	CAGF	in-vitro
CC(C)C[C@H](NC(=O)CNC(=O)c1cnccn1)B(O)O	195195764	KEYHIYCBPNFJKV-JTQLQIEISA-N	294.120	-1.251	50	1	CAGF	
N[C@@](CCCCB(O)O)(CCNS(N)(=O)=O)C(=O)O	1857563255	SHDUUOLSQIFXGL-QMMMGPOBSA-N	297.142	-2.405	50	1	CAGF	
O=C(N/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccncc1	169311223	BWEDTNMBONYSDH-NQEXBACFSA-N	269.257	-2.128	50	1	CAGF	
N#CC=C(CO)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356537755	FOSRVZARVZHBSO-NZHYYXIDSA-N	275.257	-2.755	50	1	CAGF	
OC[C@@H]1O[C@@H](O/N=C/CCl)[C@H](O)[C@@H](O)[C@H]1O	40548005	KXXAAGQNEHGJNB-RRVXOGESSA-N	255.654	-1.973	50	1	CAGF	
N[C@@H](CCCN[P@@](N)(=O)NS(=O)(=O)O)C(=O)O	100615985	MDGVOXPIIICZEK-FOIQGAMDSA-N	290.238	-1.773	50	1	CAGF	in-vivo
C[C@@H](C(=O)NN(C)CC(=O)O)[C@H](N)C[C@@H](O)CN	473136385	QQZTZDIPSBHSAI-BWZBUEFSSA-N	262.310	-2.293	50	1	CAGF	
O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1ccncc1	170184762	NFLFYUMFQNNIPE-JTQLQIEISA-N	277.089	-1.186	50	1	CAGF	
Nn1cn[n+](Cc2ccc3sc(B(O)O)cc3c2)c1	170095911	OIJFJYAPZDYGLS-UHFFFAOYSA-N	275.122	-1.173	50	1	CAGF	
O=C(O)c1ccc(CS(=O)(=O)NC[B-](O)(O)O)cc1	198017757	JSMCGQJJWVUREK-UHFFFAOYSA-N	290.082	-1.741	50	1	CAGF	
O=C(CCl)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	299821570	KYUJZNBOUYNSAF-VDUCJHRSSA-N	255.654	-2.859	50	1	CAGF	
N=c1[nH]c(C(=O)NN)nn1-c1ccc(S(N)(=O)=O)cc1	1857588362	FTVGYRWDFYHZKI-UHFFFAOYSA-N	297.300	-2.069	50	1	CAGF	
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1Br	17187683	NZTHEWLNMKBFDI-IBISWUOJSA-N	257.080	-1.165	50	1	CAGF	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CCl)[C@@H](O)[C@H]2O)cc1F	1607623	QZPXJUSKPZADEK-UAKXSSHOSA-N	280.639	-1.466	50	1	CAGF	
O=C(Cc1n[nH]c(=O)[nH]c1=O)NN/C=C1\C=CC=CC1=O	15974490	WDORDNHQIMNLGQ-VOTSOKGWSA-N	289.251	-1.800	50	3	CAGF	
CC=C(C#N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356523502	UMDGSPMIRLGQIM-NZHYYXIDSA-N	259.258	-1.727	50	1	CAGF	
C/C(=C\C#N)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85880751	DAVUWBZDLSJMFA-JIMKGMKGSA-N	259.258	-1.727	50	1	CAGF	in-man
Cn1c(=O)n(C)c(=O)n(C[S@](=O)CC(=O)NN)c1=O	84727057	YHGUOZWQSHOLMB-IBGZPJMESA-N	291.289	-4.058	50	1	CAGF	
CO/N=C(/C(=O)NCB(O)O)c1csc(N)n1	195848901	FMYGJTQJYFMFCR-LFYBBSHMSA-N	258.068	-1.796	50	1	CAGF	
NS(=O)(=O)c1ncn2c(=O)n(CCCl)nnc12	27189857	MTTANBKQUNTRGF-UHFFFAOYSA-N	278.681	-1.828	50	1	CAGF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1Br	263603865	NZTHEWLNMKBFDI-PFCGLBSHSA-N	257.080	-1.165	50	1	CAGF	
CC(C#N)=CCO[C@@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	2356363563	NGPFNHCBFQKUCE-GCHJQGSQSA-N	257.286	-1.064	50	1	CAGF	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)/C=N/NC(=O)c1ccccn1	95809324	KYKYQEKJRSRNDG-QBEADNDUSA-N	283.284	-1.739	50	1	CAGF	
CC(=O)N[C@@H]1[C@@H](NC(=O)CCl)O[C@@H](CO)[C@@H](O)[C@H]1O	87722892	HBWYPXIWWYDJDZ-OEYYVHFRSA-N	296.707	-2.715	50	1	CAGF	
O=NN(CCCl)C(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	169336377	GTYNDEHFHVQCHI-ZYNSJIGGSA-N	283.668	-2.256	50	1	CAGF	
OC1[C@H](O)[C@H](O)C(OP(O)(O)=S)[C@H](O)[C@@H]1O	34239480	NMRTXVUJNGNXSX-GQXJQEMDSA-N	276.203	-3.601	50	1	CAGF	in-vitro
CS(=O)(=O)c1cnn2c(=O)n(CCCl)nnc12	27187870	DYFOLIVSADVMQX-UHFFFAOYSA-N	277.693	-1.072	50	1	CAGF	
CN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@H](Br)N2CCO	618011894	LRLOGAXTRQOLRJ-BFHQHQDPSA-N	293.121	-1.561	50	1	CAGF	
O=NN(CCCl)C(=O)N[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	169334186	VSHYPDVOMNYFCD-XZBKPIIZSA-N	283.668	-1.643	50	1	CAGF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](CN)[C@H]2Cl)c(=O)[nH]c1=O	13585644	WIWKWCBEQQDQDJ-FDDDBJFASA-N	289.719	-1.083	50	1	CAGF	
N[C@H](Cc1ccc(B(O)O)cc1)C(=O)NCCO	195025392	YZUGQZGESMAYHE-SNVBAGLBSA-N	252.079	-2.655	50	1	CAGF	
Cc1c(/C=N/NC(=O)c2no[n+]([O-])c2C)no[n+]1[O-]	73310094	DZNVMKUCOYRHMW-YCRREMRBSA-N	268.189	-1.690	50	1	CAGF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)N(C)N=O)[C@@H]1O	254143507	ITMFEGUZHKHAGY-IMFYSGRJSA-N	279.249	-2.237	50	1	CAGF	
C[Si]1(C)OB(O)c2cc3c(c(F)c21)[Si](C)(C)OB3O	1857599897	AIVSRRDZNGLCRC-UHFFFAOYSA-N	296.020	-1.915	50	1	CAGF	
CN(C=C(C#N)C#N)C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	299849760	UISCZCOBXZDXOU-NAKRPEOUSA-N	271.273	-2.715	50	1	CAGF	
N#CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C2=NC=NC(=O)[C@H]12	169321004	NLUDNFCBKTXVBI-SGIHWFKDSA-N	276.252	-1.239	50	1	CAGF	
CNS(=O)(=O)NC[C@@](N)(CCCCB(O)O)C(=O)O	1857565348	GJVPPJSTKLXGBO-QMMMGPOBSA-N	297.142	-2.535	50	1	CAGF	
Nc1ccn([C@@H]2O[C@@](CO)(CCl)[C@@H](O)[C@H]2O)c(=O)n1	299857549	FLFDAGDMJQASHM-IBCQBUCCSA-N	291.691	-1.954	50	1	CAGF	
N#C/C(=C/CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CO	34942988	FWAYDNJCBHNWQD-OSBDOBFISA-N	275.257	-2.755	50	1	CAGF	in-man
CC(C)=CCOO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356532395	XLZUNJZYSASNEW-NZHYYXIDSA-N	264.274	-1.299	50	1	CAGF	
O=C(N/N=C/[C@H](O)[C@H](O)[C@H](O)CO)c1ccncc1	6585007	BWEDTNMBONYSDH-UNSIETBVSA-N	269.257	-2.128	50	1	CAGF	
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](Cl)[C@@H]2O)c(=O)n1	26027485	VSOMXTUGQPZNAB-UCVXFZOQSA-N	261.665	-1.317	50	1	CAGF	
O=C(CCl)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	145427967	FWHXONMDYJDIIL-RMJYWKLSSA-N	255.654	-2.859	50	1	CAGF	
N#CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C2=NC=NC(=O)[C@@H]12	169321002	NLUDNFCBKTXVBI-JLIMGVALSA-N	276.252	-1.239	50	1	CAGF	
N[C@@H](CO)C(=O)NNCc1cc(O)c(O)c(O)c1	71789511	OKWUVEYUKVOADK-LURJTMIESA-N	257.246	-1.756	50	1	CAGF	
N[C@@]1(C(=O)O)C[C@H]2CNC[C@H]2[C@@H]1CCCB(O)O	203792692	XIEAQQGNISCWOO-DKIAZLNASA-N	256.111	-1.123	50	1	CAGF	
NNC(=O)c1ccc2nc([C@H](O)[C@@H](O)CO)[nH]c2c1	586891469	QOWMXEQPHRKIHZ-DTWKUNHWSA-N	266.257	-1.447	50	1	CAGF	
CN(N=O)C(=O)N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	3995964	ZSJLQEPLLKMAKR-CQOGJGKDSA-N	265.222	-2.891	50	1	CAGF	
O=NN(CCF)C(=O)N[C@@H]1[C@H](O)[C@@H](O)O[C@@H](CO)[C@@H]1O	169367781	QPRHVMGHOJWNRV-WXUMCUSRSA-N	297.239	-2.551	50	1	CAGF	
COc1cccc(OC)c1C(=O)NC[B-](O)(O)O	199226705	DRHCTIJAENVGEN-UHFFFAOYSA-N	256.043	-1.111	50	1	CAGF	in-vitro
CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](NC(=O)N(C)N=O)[C@@H]1O	16979356	ITMFEGUZHKHAGY-YQXRAVKXSA-N	279.249	-2.237	50	1	CAGF	
O=NN(CCF)C(=O)N[C@@H]1[C@@H](O)[C@@H](O)O[C@@H](CO)[C@@H]1O	40818347	QPRHVMGHOJWNRV-ZXVYDBTHSA-N	297.239	-2.551	50	1	CAGF	
C/C(=C\C#N)CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257402545	DAVUWBZDLSJMFA-GPYGVFDJSA-N	259.258	-1.727	50	1	CAGF	endogenous,in-man
N#CC=CCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356603580	FPDVFIDDRDSRAU-NZHYYXIDSA-N	259.258	-1.727	50	1	CAGF	
O=C(N/N=C(\CO)[C@H](O)[C@H](O)[C@H](O)CO)c1ccncc1	38808592	PHKGJXCEXMENNW-BHMMGSGCSA-N	299.283	-2.765	50	1	CAGF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](NC(=O)N(C)N=O)[C@@H]1O	254143510	ITMFEGUZHKHAGY-QQGCVABSSA-N	279.249	-2.237	50	1	CAGF	
NC(=O)CC[C@H](N)C(=O)N[C@@H](CCl)C(=O)O	26177767	GYDJUPLWKAVXAA-WHFBIAKZSA-N	251.670	-1.613	50	1	CAGF	
CCC(C#N)=CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356687616	UXPWWPWJKKPXCB-NZHYYXIDSA-N	259.258	-1.380	50	1	CAGF	
N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)NCCO	195025380	YZUGQZGESMAYHE-JTQLQIEISA-N	252.079	-2.655	50	1	CAGF	
CNCC(=O)NNc1ccc(S(N)(=O)=O)cc1	13800492	LZBBFKAHFSOTKQ-UHFFFAOYSA-N	258.303	-1.004	50	1	CAGF	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](Cl)[C@@H]2O)c(=O)n1	26027493	VSOMXTUGQPZNAB-CCXZUQQUSA-N	261.665	-1.317	50	1	CAGF	
CC(C)=C(C#N)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356448032	MYXHDFJISNKPJY-XXFSISAASA-N	259.258	-1.380	50	1	CAGF	
CC(C#N)=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356501418	ZMELGIPFIBWPHX-XXFSISAASA-N	259.258	-1.727	50	1	CAGF	
O=NN(CCCl)C(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	101106072	GTYNDEHFHVQCHI-FPUPQNONSA-N	283.668	-2.256	50	1	CAGF	
CN(N=O)C(=O)N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	11726812	ZSJLQEPLLKMAKR-PAMBMQIZSA-N	265.222	-2.891	50	1	CAGF	
NNC(=O)[C@@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1	1857620132	UCLAABICIDKCQY-SSDOTTSWSA-N	298.324	-1.323	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](F)CN	1553333	SIHGQTAKPQCWNR-RNFRBKRXSA-N	250.274	-1.562	50	1	CAGF	
C/C(=C\C#N)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14489165	DAVUWBZDLSJMFA-LSOOQSSFSA-N	259.258	-1.727	50	1	CAGF	endogenous,in-man
O=NN(CCCl)C(=O)N[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	169336371	GTYNDEHFHVQCHI-WUCHZGGVSA-N	283.668	-2.256	50	1	CAGF	
N[C@@]1(C(=O)O)CN(C[C@@H]2CCCN2)C[C@@H]1CCCB(O)O	200591509	UIIOUZHRSKOKGF-GVXVVHGQSA-N	299.180	-1.295	50	1	CAGF	
N[C@H]1CCCCN([P@](N)(=O)NS(=O)(=O)O)C1=O	101209134	NNQWDNJBPYGKRJ-RTACJLRHSA-N	286.250	-1.215	50	1	CAGF	
N#CCC(=O)N/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	195452219	QFDYSWLUIKTWIM-MIHLTNJTSA-N	261.234	-3.562	50	1	CAGF	
NC(=O)C[C@H](NC(=O)N(CCCl)N=O)C(N)=O	5113331	PTNPUCCEFVDWCK-BYPYZUCNSA-N	265.657	-1.353	50	1	CAGF	
OC1[C@@H](O)[C@@H](O)C(OP(O)(O)=S)[C@H](O)[C@@H]1O	34239482	NMRTXVUJNGNXSX-LMEIFLMCSA-N	276.203	-3.601	50	1	CAGF	in-vitro
O=C1[C@@H](O)[C@H](O)C[C@@](O)(C(=O)O)[C@H]1Br	100848273	YAECDEPMCVIYIR-CXJUBSFMSA-N	269.047	-1.740	50	1	CAGF	
CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1Br	17187686	NZTHEWLNMKBFDI-UOYQFSTFSA-N	257.080	-1.165	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)[C@H]1CCCNC1	53172861	WRJXQDCOUZHSTB-IUCAKERBSA-N	258.322	-1.249	50	1	CAGF	
C[C@H](N)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1	1857579221	NRUYFUDQNNLGKO-QXEWZRGKSA-N	273.142	-1.700	50	1	CAGF	
CC(=CC#N)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356520915	DAVUWBZDLSJMFA-NZHYYXIDSA-N	259.258	-1.727	50	1	CAGF	
CC(C#N)=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356501417	ZMELGIPFIBWPHX-NZHYYXIDSA-N	259.258	-1.727	50	1	CAGF	
CO[C@@H](O)[C@H]1C[C@H](Cl)CC[C@@H]1N[C@H](O)C(O)O	33821494	ZCXQIUYGWAQWDL-WASRKXDBSA-N	269.725	-1.054	50	1	CAGF	in-vitro
CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)B(O)O	169986389	BNROJQVZBZDSSC-ZETCQYMHSA-N	273.102	-3.117	50	1	CAGF	
N=C(N)NCC[C@](N)(CCCCB(O)O)C(=O)O	1857553461	BAWLTCZLPKUBLV-SECBINFHSA-N	260.103	-1.715	50	1	CAGF	
N#C/C=C/n1c(=O)ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	169323069	ALZWOQISXRFBMC-CGGCLSMESA-N	279.252	-1.355	50	1	CAGF	
N=C(N)NNC(=O)c1ccc(C(=O)NNC(=N)N)cc1	66252338	LTLHTHWTIZIWNB-UHFFFAOYSA-N	278.276	-2.058	50	1	CAGF	
O=C1[C@H](O)[C@@H](O)C[C@@](O)(C(=O)O)[C@H]1Br	27331156	YAECDEPMCVIYIR-IDJIPCEWSA-N	269.047	-1.740	50	1	CAGF	
CCOC(=O)NNC(=O)NC(=O)/C(C#N)=N/OC	103180314	NVVUCSMBTUUDFS-WLRTZDKTSA-N	257.206	-1.001	50	1	CAGF	
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCl)C(=O)O	26185672	DEHKMTNRBSSGSW-ZLUOBGJFSA-N	265.697	-1.354	50	1	CAGF	
OC[C@H]1O[C@@H](O/N=C/CCl)[C@H](O)[C@@H](O)[C@@H]1O	28525193	KXXAAGQNEHGJNB-WVBKIESASA-N	255.654	-1.973	50	1	CAGF	
N[C@]1(C(=O)O)[C@@H](CCCB(O)O)C[C@H]2CNC[C@H]21	1911582089	CXYOEFDCCYWUNJ-WYOJIJJFSA-N	256.111	-1.123	50	1	CAGF	
NC(=O)C[C@@H](NC(=O)N(CCCl)N=O)C(N)=O	27979717	PTNPUCCEFVDWCK-SCSAIBSYSA-N	265.657	-1.353	50	1	CAGF	
N#C/C(=C/CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CO	85859823	FWAYDNJCBHNWQD-OCZNQDMYSA-N	275.257	-2.755	50	1	CAGF	in-man
CC(=O)N[C@H]1[C@@H](NC(=O)CCl)O[C@@H](CO)[C@@H](O)[C@H]1O	87722891	HBWYPXIWWYDJDZ-ZHPGDHFHSA-N	296.707	-2.715	50	1	CAGF	
CN(CC(=O)N1CCC[C@H]1B(O)O)C(=O)[C@@H]1CCC(=O)N1	170084292	GVCXDPXWUCFOOE-IUCAKERBSA-N	297.120	-2.274	50	1	CAGF	
CN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@H](Br)N2CCO	618011897	LRLOGAXTRQOLRJ-VPLCAKHXSA-N	293.121	-1.561	50	1	CAGF	
Cn1c(=O)c(C#N)cn(C[C@@H]2C=C(C(=O)NN)NO2)c1=O	958574766	CBLZRTRDZSMUSD-ZETCQYMHSA-N	292.255	-2.804	50	1	CAGF	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NNC(N)=O	169319157	CLWOUPKBEKGDKU-IUCAKERBSA-N	285.348	-1.031	50	1	CAGF	
NNC(=O)c1ccc2nc([C@@H](O)[C@H](O)CO)[nH]c2c1	586891468	QOWMXEQPHRKIHZ-BDAKNGLRSA-N	266.257	-1.447	50	1	CAGF	
OC1[C@H](O)[C@@H](O)C(OP(O)(O)=S)[C@H](O)[C@@H]1O	34239481	NMRTXVUJNGNXSX-GCVPSNMTSA-N	276.203	-3.601	50	1	CAGF	in-vitro
Nc1nc(=O)n([C@H]2O[C@H](CO)[C@@H](Cl)[C@@H]2O)cc1F	26027850	TYKXIHXMKWHXJW-NRFSWKIWSA-N	279.655	-1.177	50	1	CAGF	
COC(=O)N/N=C(\NCC(=O)O)NNC(=O)OC	28247753	YTXYZRSKMXPGCD-UHFFFAOYSA-N	263.210	-1.852	50	1	CAGF	
CNC(=N)NC[C@](N)(CCCCB(O)O)C(=O)O	1857611066	SEFBEXZCHDNYLQ-SECBINFHSA-N	260.103	-1.845	50	1	CAGF	
Cn1c(=O)c(C#N)cn(C[C@H]2C=C(C(=O)NN)NO2)c1=O	958574765	CBLZRTRDZSMUSD-SSDOTTSWSA-N	292.255	-2.804	50	1	CAGF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Br	263603868	NZTHEWLNMKBFDI-XUUWZHRGSA-N	257.080	-1.165	50	1	CAGF	
O=C(NN[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1cccnc1	3068057	HBQKBRKBONOBMU-ZXUATJPGSA-N	299.283	-2.884	50	1	CAGF	
O=C(N/N=C(\CO)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccncc1	169311044	PHKGJXCEXMENNW-WDLDIGNLSA-N	299.283	-2.765	50	1	CAGF	
CC(=O)N[C@@H]1[C@@H](NC(=O)CCl)O[C@@H](CO)[C@@H](O)[C@@H]1O	87722898	HBWYPXIWWYDJDZ-GWYYCADCSA-N	296.707	-2.715	50	1	CAGF	
Nc1ccn([C@H]2O[C@H](CO)[C@@H](Cl)[C@@H]2O)c(=O)n1	26027501	VSOMXTUGQPZNAB-GVYWOMJSSA-N	261.665	-1.317	50	1	CAGF	
CC(C)=CCOO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356532397	XLZUNJZYSASNEW-XXFSISAASA-N	264.274	-1.299	50	1	CAGF	
O=C(N/N=C(/O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccncc1	169344639	CTWIBIBBZVNVQI-XHNCKOQMSA-N	285.256	-2.242	50	1	CAGF	
CN[C@](CCCCB(O)O)(CNS(N)(=O)=O)C(=O)O	1857558241	LNJGMHXGPKZNJC-MRVPVSSYSA-N	297.142	-2.535	50	1	CAGF	
O=C(N/N=C(/O)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccncc1	169344641	CTWIBIBBZVNVQI-DJLDLDEBSA-N	285.256	-2.242	50	1	CAGF	
CO[C@H]1O[C@H](CBr)[C@@H](O)[C@H](O)[C@@H]1O	147441371	PVACZFVRYLENKH-VEIUFWFVSA-N	257.080	-1.165	50	1	CAGF	
N#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	73168818	LGKSGCKKVYAHDQ-QPLYKKBVSA-N	298.255	-3.308	50	1	CAGF	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](Cl)[C@H]2O)cc1F	253634453	TYKXIHXMKWHXJW-UAKXSSHOSA-N	279.655	-1.177	50	1	CAGF	
CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(C)N=O	5860972	HLUJDFYRNNUNMY-OKNNCHMLSA-N	293.276	-1.847	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)[C@@H](O)[C@@H](O)CN	473135212	GPYIUKDIYRBIJR-ATVXKPNKSA-N	264.282	-3.568	50	1	CAGF	
C/C(=C\C#N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14489167	DAVUWBZDLSJMFA-UYBSKPMASA-N	259.258	-1.727	50	1	CAGF	endogenous,in-man
O[C@H]1O[C@@H](CI)[C@@H](O)[C@@H](O)[C@@H]1O	17063809	HOPLQCPVSBDZRN-KGJVWPDLSA-N	290.053	-1.779	50	1	CAGF	
Cc1nn(CC(=O)NN)c(=O)n1/N=C/c1ccncc1	103195270	XMKIQPNXQYYHLE-MKMNVTDBSA-N	275.272	-1.380	50	1	CAGF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](NC(=O)N(C)N=O)[C@H]1O	254143509	ITMFEGUZHKHAGY-JAJWTYFOSA-N	279.249	-2.237	50	1	CAGF	
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](N=C=S)[C@@H]2O)c(=O)[nH]1	169318102	FJPOQONVMAKGDN-BUJSFMDZSA-N	285.281	-1.741	50	1	CAGF	
CC(C#N)=CCO[C@@H]1C[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	2356363564	NGPFNHCBFQKUCE-LDMBFOFVSA-N	257.286	-1.064	50	1	CAGF	
CNS(=O)(=O)NC[C@](N)(CCCCB(O)O)C(=O)O	1857565347	GJVPPJSTKLXGBO-MRVPVSSYSA-N	297.142	-2.535	50	1	CAGF	
O=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)cc1	205326965	SHNAIZGISNDQJQ-UHFFFAOYSA-N	283.078	-1.843	50	1	CAGF	in-vitro
CNS(=O)(=O)c1ncn2c(=O)n(CCCl)nnc12	27190114	QRSVUTWZXVDUEA-UHFFFAOYSA-N	292.708	-1.567	50	1	CAGF	
CN1C(=O)NC(=O)[C@@H]2[C@@H]1N[C@@H](Br)N2CCO	618011895	LRLOGAXTRQOLRJ-HBPOCXIASA-N	293.121	-1.561	50	1	CAGF	
CCNC(=O)C(=O)NN/C=C1\C=C([N+](=O)[O-])C=CC1=O	13124972	XQZQCLIJMDZBDW-VOTSOKGWSA-N	280.240	-1.073	50	3	CAGF	
CC(C#N)=CCO[C@@H]1C[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	2356363566	NGPFNHCBFQKUCE-ZIQFBCGOSA-N	257.286	-1.064	50	1	CAGF	
O=C(N/N=C(\CO)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccncc1	38808599	PHKGJXCEXMENNW-LSPVSCMCSA-N	299.283	-2.765	50	1	CAGF	
O=NN(CCF)C(=O)N[C@H]1[C@@H](O)[C@@H](O)O[C@@H](CO)[C@@H]1O	40818345	QPRHVMGHOJWNRV-YMVPXFTJSA-N	297.239	-2.551	50	1	CAGF	
COC(=O)N/N=C/C1C(=O)N(C)C(=O)N(C)C1=O	103237728	JTQYMTKTYKRIPY-ONNFQVAWSA-N	256.218	-1.005	50	1	CAGF	
CC(C#N)=CCO[C@@H]1C[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356363565	NGPFNHCBFQKUCE-RMPHRYRLSA-N	257.286	-1.064	50	1	CAGF	
NNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	13686330	DBXIKHHFPUCMQL-LKCKTBJASA-N	295.259	-2.982	50	1	CAGF	
N#C/C(=C/CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO	14455123	FWAYDNJCBHNWQD-CBGHUOPZSA-N	275.257	-2.755	50	1	CAGF	endogenous,in-man
OC[C@@H]1O[C@@H](O/N=C/CCl)[C@@H](O)[C@@H](O)[C@@H]1O	28525190	KXXAAGQNEHGJNB-RCTIXYGYSA-N	255.654	-1.973	50	1	CAGF	
O=C1[C@H](O)[C@@H](O)C[C@](O)(C(=O)O)[C@H]1Br	27331161	YAECDEPMCVIYIR-XTUVMNNASA-N	269.047	-1.740	50	1	CAGF	
C/C(CCn1[nH]c(=O)ccc1=O)=N\NC(=O)C(N)=O	17196506	GLQYQFNCCBFHBE-WUXMJOGZSA-N	267.245	-2.096	50	1	CAGF	
Cn1c(=O)n(C)c(=O)n(C[S@@](=O)CC(=O)NN)c1=O	84727056	YHGUOZWQSHOLMB-LJQANCHMSA-N	291.289	-4.058	50	1	CAGF	
Cc1nn(CC(=O)NN)c(=O)n1CCCn1ccnc1	103189671	KREFXUTXRDUORC-UHFFFAOYSA-N	279.304	-1.370	50	1	CAGF	
CC/C(C#N)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238780686	UXPWWPWJKKPXCB-DGWUHCKDSA-N	259.258	-1.380	50	1	CAGF	
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(C)N=O	5957127	GCHXDOZUGBLXKB-PVFLNQBWSA-N	279.249	-2.237	50	1	CAGF	
OC1[C@@H](O)[C@H](O)C(OP(O)(O)=S)[C@H](O)[C@@H]1O	28770920	NMRTXVUJNGNXSX-WWHKVMGRSA-N	276.203	-3.601	50	1	CAGF	in-vitro
CN(CC(=O)O)NC(=O)C[C@H](N)[C@@H]1CCCNC1	53172858	WRJXQDCOUZHSTB-BDAKNGLRSA-N	258.322	-1.249	50	1	CAGF	
N[C@H]1CCCCN([P@@](N)(=O)NS(=O)(=O)O)C1=O	14128477	NNQWDNJBPYGKRJ-NTZVCXBSSA-N	286.250	-1.215	50	1	CAGF	
O=C(NO)c1ncn2c(=O)n(CCCl)nnc12	4758944	SLQAZSIJHHRGCR-UHFFFAOYSA-N	258.625	-1.356	50	1	CAGF	
C/C(=C\C#N)CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14489169	DAVUWBZDLSJMFA-OTIPNEDGSA-N	259.258	-1.727	50	1	CAGF	endogenous,in-man
N#CCC(=O)N/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	195452224	QFDYSWLUIKTWIM-XLURJUOJSA-N	261.234	-3.562	50	1	CAGF	
O=C(Cn1ccccc1=O)N1CCC[C@H]1B(O)O	170084316	HELGOYPZOTYVLE-VIFPVBQESA-N	250.063	-1.149	50	1	CAGF	
OB(O)c1cccc(C[N+]23CN4CN(CN(C4)C2)C3)c1	1857594983	VHDFPWVBQKZSKP-UHFFFAOYSA-N	275.141	-1.625	50	1	CAGF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1OO	169324981	JGUBGRHZDRDAQA-UBKIQSJTSA-N	260.202	-1.971	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCO	473134033	BCLVFCPPNZBTOR-RKDXNWHRSA-N	292.336	-2.916	50	1	CAGF	
O=C/C=C/n1c(=O)ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	28087312	LGMOIBGKJBQJHA-CZBLIFJMSA-N	282.252	-1.680	50	1	CAGF	
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](NC(=O)N(C)N=O)[C@@H]1O	16979353	ITMFEGUZHKHAGY-UIAUGNHASA-N	279.249	-2.237	50	1	CAGF	
CC(=O)N[C@H]1[C@@H](NC(=O)CCl)O[C@@H](CO)[C@@H](O)[C@@H]1O	87722895	HBWYPXIWWYDJDZ-HFJFPFSUSA-N	296.707	-2.715	50	1	CAGF	
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2Cl)c(=O)nc1N	29329847	JSBQRDVDHNVCED-JVZYCSMKSA-N	275.692	-1.008	50	1	CAGF	
NNC(=O)Cn1nc(Cc2cccs2)n(N)c1=O	299834900	ZZXBTWRULQPAPF-UHFFFAOYSA-N	268.302	-1.599	50	1	CAGF	
CN(CP(=O)(O)O)NC(=O)C[C@H](N)C[C@@H](O)CN	26479350	FLADYIIAOAPLIJ-RNFRBKRXSA-N	284.253	-2.488	50	1	CAGF	
O=C(NN[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccnc1	169354716	HBQKBRKBONOBMU-OMHSBUABSA-N	299.283	-2.884	50	1	CAGF	
O[Si](O)(O)O[Si](O)(O)O[Si](O)(O)O	263614443	KJBIEXVTXANGSJ-UHFFFAOYSA-N	252.312	-5.735	50	1	CAGF	in-vitro
CO[C@H](O)[C@@H]1C[C@H](Cl)CC[C@H]1N[C@@H](O)C(O)O	263621329	ZCXQIUYGWAQWDL-BGJNVIQHSA-N	269.725	-1.054	50	1	CAGF	in-vitro
NNC(=O)c1ccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2c1	586891342	QCLROVWWGZIGEK-YUMQZZPRSA-N	280.240	-1.355	50	1	CAGF	
O=S(=O)(NCB(O)O)c1ccc(-c2nn[nH]n2)nc1	207098207	HHNYNQPNDNBATH-UHFFFAOYSA-N	284.066	-2.448	50	1	CAGF	in-vitro
CO[C@@H](O)[C@@H]1C[C@H](Cl)CC[C@@H]1N[C@H](O)C(O)O	33821492	ZCXQIUYGWAQWDL-HPFNVAMJSA-N	269.725	-1.054	50	1	CAGF	in-vitro
C/C(C#N)=C/CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257781361	ZMELGIPFIBWPHX-HQYHHRKCSA-N	259.258	-1.727	50	1	CAGF	
CN1C(=O)NC(=O)[C@@H]2[C@H]1N[C@@H](Br)N2CCO	618011896	LRLOGAXTRQOLRJ-KZLJYQGOSA-N	293.121	-1.561	50	1	CAGF	
N#C/C(=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO	14455124	FWAYDNJCBHNWQD-AREZNJCPSA-N	275.257	-2.755	50	1	CAGF	endogenous,in-man
CC(=O)N/N=C(\C)c1nc([C@@H](O)[C@H](O)[C@H](O)CO)c[nH]1	40424766	PKLZIULWTVXTRG-PFVSEMTCSA-N	286.288	-1.983	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@H](F)CN	200803855	SIHGQTAKPQCWNR-NKWVEPMBSA-N	250.274	-1.562	50	1	CAGF	
CC(C)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NN	28826812	HDRCCEFRLXIMJA-UWVGGRQHSA-N	282.348	-1.200	50	1	CAGF	
CC1=C(C(=O)N/N=C\C2=CC(=O)C(=O)C=C2)NON1	18272593	GFNQUOIITCWAPI-XGICHPGQSA-N	262.225	-1.006	50	1	CAGF	
CCC(C#N)=CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356687617	UXPWWPWJKKPXCB-XXFSISAASA-N	259.258	-1.380	50	1	CAGF	
N[C@](CCCCB(O)O)(CNS(N)(=O)=O)C(=O)O	1857560203	SWQKRSVBURUQNM-SSDOTTSWSA-N	283.115	-2.795	50	1	CAGF	
CCCNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O	26476823	HIPJSAVHSBFRFK-NXEZZACHSA-N	290.364	-1.498	50	1	CAGF	
CCN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CN	473135095	FNRDMEFRHOFWPM-HTQZYQBOSA-N	262.310	-2.149	50	1	CAGF	
CCNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O	26481653	BKCKPFLBYFHCML-RKDXNWHRSA-N	276.337	-1.888	50	1	CAGF	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](Cl)[C@H]2O)c(=O)n1	253634887	VSOMXTUGQPZNAB-XVFCMESISA-N	261.665	-1.317	50	1	CAGF	
O=C1[C@@H](O)[C@@H](O)C[C@@](O)(C(=O)O)[C@H]1Br	100848268	YAECDEPMCVIYIR-NXTKUWPGSA-N	269.047	-1.740	50	1	CAGF	
OC[C@@H]1O[C@@H](O/N=C/CCl)[C@H](O)[C@@H](O)[C@@H]1O	28525192	KXXAAGQNEHGJNB-WXCTTWASSA-N	255.654	-1.973	50	1	CAGF	
NNC(=O)c1ccc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2c1	586891340	QCLROVWWGZIGEK-JGVFFNPUSA-N	280.240	-1.355	50	1	CAGF	
N[C@@H](CCCN[P@](N)(=O)NS(=O)(=O)O)C(=O)O	14880533	MDGVOXPIIICZEK-LQMFNZFOSA-N	290.238	-1.773	50	1	CAGF	in-vivo
O=NN(CCF)C(=O)N[C@H]1[C@H](O)[C@H](CO)O[C@@H](O)[C@H]1O	29214747	QPRHVMGHOJWNRV-YOWKYNACSA-N	297.239	-2.551	50	1	CAGF	
NCCSSC[C@H](NC(=O)C(=O)O)C(=O)O	84670547	KZPXFCPEHHVDMI-BYPYZUCNSA-N	268.316	-1.020	50	1	CAGF	
CO[C@H](O)[C@H]1C[C@H](Cl)CC[C@@H]1N[C@H](O)C(O)O	33821493	ZCXQIUYGWAQWDL-UTABRTIASA-N	269.725	-1.054	50	1	CAGF	in-vitro
CC(=CC#N)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356520916	DAVUWBZDLSJMFA-XXFSISAASA-N	259.258	-1.727	50	1	CAGF	
C[C@@H](N)CN1C[C@H](CCCB(O)O)[C@](N)(C(=O)O)C1	1857585718	NRUYFUDQNNLGKO-YWVKMMECSA-N	273.142	-1.700	50	1	CAGF	
CNC[C@H](O)C[C@@H](N)CC(=O)NN(C)CC(=O)O	1553332	NZOHTADAUNDGBT-HTQZYQBOSA-N	262.310	-2.278	50	1	CAGF	
CN[C@@](CCCCB(O)O)(CNC(=N)N)C(=O)O	1857608076	MVIMWRYDBUFVPU-VIFPVBQESA-N	260.103	-1.845	50	1	CAGF	
Nc1ccn([C@@H]2O[C@H](CO)[C@H](Cl)[C@@H]2O)c(=O)n1	253634888	VSOMXTUGQPZNAB-YDKYIBAVSA-N	261.665	-1.317	50	1	CAGF	
N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)NC(CO)CO	195024718	BTTUTOZTSAEMSC-NSHDSACASA-N	282.105	-3.294	50	1	CAGF	
O=c1[nH]c(=O)n([C@H]2O[C@H](CCl)[C@@H](O)[C@H]2O)cc1F	17174605	QZPXJUSKPZADEK-UNGCPHIMSA-N	280.639	-1.466	50	1	CAGF	
N#C/C=C(/CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33955551	FOSRVZARVZHBSO-JVNCHOTKSA-N	275.257	-2.755	50	1	CAGF	
O=NN(CCF)C(=O)N[C@@H]1[C@H](O)[C@H](O)O[C@@H](CO)[C@@H]1O	299809836	QPRHVMGHOJWNRV-DMHSOCPYSA-N	297.239	-2.551	50	1	CAGF	
O=C(CCl)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	3833814	KYUJZNBOUYNSAF-RHROMQPHSA-N	255.654	-2.859	50	1	CAGF	
N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](O)C[C@H]1B(O)O	170164080	ZXZUNWVRSSPWJV-ACZMJKKPSA-N	260.055	-2.848	50	1	CAGF	
NNC(=O)[C@H]1CC(=O)N(c2ccc(S(N)(=O)=O)cc2)C1	1857620133	UCLAABICIDKCQY-ZETCQYMHSA-N	298.324	-1.323	50	1	CAGF	
CO[C@H](O)[C@@H]1C[C@H](Cl)CC[C@@H]1N[C@@H](O)C(O)O	263621331	ZCXQIUYGWAQWDL-XAVNFNALSA-N	269.725	-1.054	50	1	CAGF	in-vitro
C[C@H](N)C(=O)N[C@@H](CCN)CC(=O)NN(C)CC(=O)O	1857565720	ZNSVUJXSXKUZKG-YUMQZZPRSA-N	289.336	-2.395	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)[C@H](N)CO	473136642	TYKMUXPQBUPVIV-BWZBUEFSSA-N	278.309	-3.178	50	1	CAGF	
O=C(CCl)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O	41738359	FWHXONMDYJDIIL-RHROMQPHSA-N	255.654	-2.859	50	1	CAGF	
CN(C=C(C#N)C#N)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	34377609	UISCZCOBXZDXOU-ZRUFSTJUSA-N	271.273	-2.715	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)[C@@H](N)CO	473136643	TYKMUXPQBUPVIV-GJMOJQLCSA-N	278.309	-3.178	50	1	CAGF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(/C=C/C=O)c1=O	28017279	KZCPJWRRJRMRMW-LZDJJOMISA-N	296.279	-1.371	50	1	CAGF	
Cc1cn(COCCO)c(=O)n(/C=C/C=O)c1=O	28088947	QSBYNALTXLMADY-NSCUHMNNSA-N	254.242	-1.046	50	1	CAGF	
O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO)c1ccncc1	38808589	BWEDTNMBONYSDH-XWVOUJNBSA-N	269.257	-2.128	50	1	CAGF	
CN(N=O)C(=O)N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	3831472	ZSJLQEPLLKMAKR-CJZRUXIPSA-N	265.222	-2.891	50	1	CAGF	in-vitro
N#C/C(=C/CO[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO	14455125	FWAYDNJCBHNWQD-SDCACCBWSA-N	275.257	-2.755	50	1	CAGF	endogenous,in-man
C[C@@H](NC(=O)CCCC[C@@H](N)C(=O)O)[B-](O)(O)O	198004839	ZSMKWHGOAVMEJJ-RNFRBKRXSA-N	263.079	-2.082	50	1	CAGF	in-vitro
N#C[C@]1(O)[C@H](O)[C@@H](CO)O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]1O	73169583	GMFBZHHNKMISEB-QPLYKKBVSA-N	299.239	-3.597	50	1	CAGF	
O=C1[C@H](O)[C@H](O)C[C@](O)(C(=O)O)[C@H]1Br	27331158	YAECDEPMCVIYIR-MUBHRGFTSA-N	269.047	-1.740	50	1	CAGF	
C/C=C(\C#N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	5132625	UMDGSPMIRLGQIM-ZCIPGPJXSA-N	259.258	-1.727	50	1	CAGF	
N#CC=C(CO)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356537756	FOSRVZARVZHBSO-XXFSISAASA-N	275.257	-2.755	50	1	CAGF	
C/C=C(/C#N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	143921180	UMDGSPMIRLGQIM-GMLQCYRESA-N	259.258	-1.727	50	1	CAGF	
N=C(N)NCCC[C@H](N)C(=O)N1CCC[C@H]1B(O)O	169954444	MESOGJFMNBLHPV-YUMQZZPRSA-N	271.130	-2.420	50	1	CAGF	
N#CSc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	16981383	GOVKUNCYSORXMO-SHYZEUOFSA-N	285.281	-1.250	50	1	CAGF	
N=C1C(C(=O)CCl)=NN[C@H]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	169319636	BVYOLYUYGOFSMG-JKKQVKPRSA-N	291.691	-2.377	50	1	CAGF	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](Cl)[C@H]2O)cc1F	253634450	TYKXIHXMKWHXJW-BYPJNBLXSA-N	279.655	-1.177	50	1	CAGF	
N[C@H](CSSC[C@H](N)C(=O)O)C(=O)NCC(=O)O	12494246	ZHRLECIZINSPKL-UHNVWZDZSA-N	297.358	-1.692	50	1	CAGF	endogenous,in-man
C/C(=C\C#N)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257402546	DAVUWBZDLSJMFA-LXAUBIDASA-N	259.258	-1.727	50	1	CAGF	endogenous,in-man
Nc1ccn([C@@H]2O[C@H](CO)[C@H](Cl)[C@H]2O)c(=O)n1	253634886	VSOMXTUGQPZNAB-PXBUCIJWSA-N	261.665	-1.317	50	1	CAGF	
O=C(NNC(=O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccncc1	221698303	CTWIBIBBZVNVQI-IWSPIJDZSA-N	285.256	-3.082	50	1	CAGF	
CO[C@H](O)[C@@H]1C[C@H](Cl)CC[C@H]1N[C@H](O)C(O)O	263621330	ZCXQIUYGWAQWDL-PZACJGDYSA-N	269.725	-1.054	50	1	CAGF	in-vitro
O=C(N/N=C(\CO)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccncc1	169311041	PHKGJXCEXMENNW-VJGSYMBGSA-N	299.283	-2.765	50	1	CAGF	
CC(C)=C(C#N)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	33903632	MYXHDFJISNKPJY-KAMPLNKDSA-N	259.258	-1.380	50	1	CAGF	
N=C1C(C(=O)CCl)=NN[C@@H]1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49020809	BVYOLYUYGOFSMG-SMWZBBHJSA-N	291.691	-2.377	50	1	CAGF	
N#C/C(=C/CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)CO	85859820	FWAYDNJCBHNWQD-CZAXZBSWSA-N	275.257	-2.755	50	1	CAGF	in-man
N#C/C=C\CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238741578	FPDVFIDDRDSRAU-NXHKIUFZSA-N	259.258	-1.727	50	1	CAGF	
CN(C=C(C#N)C#N)C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	299849761	UISCZCOBXZDXOU-VLEAKVRGSA-N	271.273	-2.715	50	1	CAGF	
N[C@@]1(C(=O)O)CN(C[C@H]2CCCN2)C[C@@H]1CCCB(O)O	200591547	UIIOUZHRSKOKGF-LOWVWBTDSA-N	299.180	-1.295	50	1	CAGF	
N[C@@H](CSSC[C@H](N)C(=O)NCC(=O)O)C(=O)O	5131698	ZHRLECIZINSPKL-WHFBIAKZSA-N	297.358	-1.692	50	1	CAGF	endogenous,in-man
NNC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](N)[C@H]2O)n1	169319709	FNWOQUNEDUHXPP-AFCXAGJDSA-N	258.238	-3.541	50	1	CAGF	
C[C@H](C(=O)NN(C)CC(=O)O)[C@H](N)C[C@@H](O)CN	473136386	QQZTZDIPSBHSAI-XLPZGREQSA-N	262.310	-2.293	50	1	CAGF	
N[C@](CCCCB(O)O)(CCS(N)(=O)=O)C(=O)O	1857539485	AGFMNUITLVUNFI-MRVPVSSYSA-N	282.127	-1.910	50	1	CAGF	
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](Cl)[C@@H]2O)cc1F	26027836	TYKXIHXMKWHXJW-GCJQMDKQSA-N	279.655	-1.177	50	1	CAGF	
N[C@@](CCCO)(CCCC[B-](O)(O)O)C(=O)O	206367461	NLSMSWJRKXBPCL-SECBINFHSA-N	250.080	-1.373	50	1	CAGF	in-vitro
COC1=CC(=CNNC(=O)C(N)=O)C=C(OC)C1=O	13122844	CTPWWMDEMAPNDI-UHFFFAOYSA-N	267.241	-1.380	50	3	CAGF	
CN(N=O)C(=O)N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	3831473	ZSJLQEPLLKMAKR-TYDWOXHJSA-N	265.222	-2.891	50	1	CAGF	in-vitro
N=c1n(CC(=O)NN)c2ccccc2n1CC(=O)NN	101715829	YFAZJBSWPSJNIL-UHFFFAOYSA-N	277.288	-2.098	50	1	CAGF	
C[C@@H](N)C(=O)N[C@@H](C[C@H](Cl)[C@]1(O)CNC1=O)C(=O)O	13366599	FJBMORPRPLWSNA-VGFPCUMBSA-N	293.707	-2.239	50	1	CAGF	
O=C(N[C@@H]1[C@@H](O)O[C@@H](CO)[C@H](O)[C@H]1O)C(Cl)Cl	2178319985	SOGATZCVYKSPBH-FJNNMDBYSA-N	290.099	-2.294	50	1	CAGF	
O=C(N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)C(Cl)Cl	2178319986	SOGATZCVYKSPBH-UEMWIJBDSA-N	290.099	-2.294	50	1	CAGF	
O=C(NNC(=O)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccncc1	221698408	CTWIBIBBZVNVQI-HRDYMLBCSA-N	285.256	-3.082	50	1	CAGF	
O=NN(CCF)C(=O)N[C@H]1[C@H](O)[C@@H](O)O[C@@H](CO)[C@@H]1O	169367782	QPRHVMGHOJWNRV-BJNUKLAGSA-N	297.239	-2.551	50	1	CAGF	
Nc1nnn(CC(=O)NNC=C2C=CC(=O)C=C2)n1	13126232	AIWPCRCISVZZEH-UHFFFAOYSA-N	261.245	-1.545	50	3	CAGF	
O=C1[C@H](O)[C@H](O)C[C@@](O)(C(=O)O)[C@H]1Br	27331152	YAECDEPMCVIYIR-QAPRRSROSA-N	269.047	-1.740	50	1	CAGF	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](Cl)[C@@H]2O)cc1F	26027842	TYKXIHXMKWHXJW-MNCSTQPFSA-N	279.655	-1.177	50	1	CAGF	
Nc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](Cl)[C@@H]2O)cc1F	26027828	TYKXIHXMKWHXJW-SKHQTKALSA-N	279.655	-1.177	50	1	CAGF	
N=C(N)NCC[C@@](N)(CCCCB(O)O)C(=O)O	1857553462	BAWLTCZLPKUBLV-VIFPVBQESA-N	260.103	-1.715	50	1	CAGF	
N#C/C(=C/CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO	257420611	FWAYDNJCBHNWQD-LRLPIAOYSA-N	275.257	-2.755	50	1	CAGF	endogenous,in-man
CN(CC(=O)O)NC(=O)C[C@H](N)[C@H](O)[C@@H](O)CN	473135213	GPYIUKDIYRBIJR-WATHFIQWSA-N	264.282	-3.568	50	1	CAGF	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)N(C)N=O)[C@@H]1O	16979347	ITMFEGUZHKHAGY-FMGWEMOISA-N	279.249	-2.237	50	1	CAGF	
CC(=O)N[C@H]1[C@@H](NC(=O)CCl)O[C@H](CO)[C@H](O)[C@@H]1O	169403657	HBWYPXIWWYDJDZ-HOQQJHGQSA-N	296.707	-2.715	50	1	CAGF	
CN(N=O)C(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@H]1O	13783415	ZSJLQEPLLKMAKR-JAIWFUSLSA-N	265.222	-2.891	50	1	CAGF	
CONC(=O)c1ncn2c(=O)n(CCCl)nnc12	1482772	AJZMRYJJXOLYNG-UHFFFAOYSA-N	272.652	-1.184	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CN=C(N)N	26489796	MJWJCOOUWFYVEQ-RNFRBKRXSA-N	290.324	-3.224	50	1	CAGF	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](NC(=O)N(C)N=O)[C@@H]1O	16979350	ITMFEGUZHKHAGY-SHGPDSBTSA-N	279.249	-2.237	50	1	CAGF	
N[C@@H](CCCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1B(O)O	170164105	TUHONCVWZIUJQF-CSMHCCOUSA-N	274.082	-2.458	50	1	CAGF	
C[Si]1(C)OB(O)c2cc3c(c(F)c21)COB3O	1857612433	GVRMDIBCYKEKGE-UHFFFAOYSA-N	251.891	-1.827	50	1	CAGF	
N#C/C(=C/CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO	257420610	FWAYDNJCBHNWQD-FUMBHEFUSA-N	275.257	-2.755	50	1	CAGF	endogenous,in-man
NNC(=O)c1ccc2nc([C@H](O)[C@H](O)CO)[nH]c2c1	586891471	QOWMXEQPHRKIHZ-RKDXNWHRSA-N	266.257	-1.447	50	1	CAGF	
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](Cl)[C@@H]2O)c(=O)n1	26027477	VSOMXTUGQPZNAB-VXUIKNBNSA-N	261.665	-1.317	50	1	CAGF	
CN(C=C(C#N)C#N)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	299849762	UISCZCOBXZDXOU-XWLWVQCSSA-N	271.273	-2.715	50	1	CAGF	
N[C@@H](CCC(=O)O)C(=O)N1C[C@H](O)C[C@H]1B(O)O	170164083	ZXZUNWVRSSPWJV-VQVTYTSYSA-N	260.055	-2.848	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@H](O)CCN	26488043	OMFBJKZBQNPEAO-HTQZYQBOSA-N	262.310	-2.149	50	1	CAGF	
N#C/C(N)=C(\C#N)NC(=O)C(=O)N/C(C#N)=C(\N)C#N	1861982	CZVFLHJYNNNIAJ-SFECMWDFSA-N	270.212	-2.346	50	1	CAGF	
C/C(C#N)=C/CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1484989	ZMELGIPFIBWPHX-PISSTURISA-N	259.258	-1.727	50	1	CAGF	
O=NN(CCF)C(=O)N[C@@H]1[C@H](O)[C@@H](O)O[C@@H](CO)[C@H]1O	29214756	QPRHVMGHOJWNRV-RLMOJYMMSA-N	297.239	-2.551	50	1	CAGF	
CC(=O)NNC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCN	1857589643	WPSJEOICDQLZIQ-VIFPVBQESA-N	282.304	-2.047	50	1	CAGF	
NNC(=O)c1ccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2c1	586891341	QCLROVWWGZIGEK-SFYZADRCSA-N	280.240	-1.355	50	1	CAGF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)N(C)N=O)[C@H]1O	254143504	ITMFEGUZHKHAGY-DWOUCZDBSA-N	279.249	-2.237	50	1	CAGF	
NC(=O)CNC(=O)c1ncn2c(=O)n(CCCl)nnc12	27630545	ZDYVXVHTLWJMKN-UHFFFAOYSA-N	299.678	-2.260	50	1	CAGF	
N#C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21	1857751816	NPAGIAXHISSAHV-GAJNKVMBSA-N	291.267	-1.481	50	1	CAGF	
COc1cccc(C(=O)NN[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1	13151886	IICZVACQCLOELP-DCQANWLSSA-N	298.295	-1.631	50	1	CAGF	
N#CCC(=O)N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	17260954	QFDYSWLUIKTWIM-ICFXLFPASA-N	261.234	-3.562	50	1	CAGF	
N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1B(O)O	169987525	XVRHTBUNXIDXDK-IUCAKERBSA-N	252.083	-1.718	50	1	CAGF	
CN[C@@](CCCCB(O)O)(CNS(N)(=O)=O)C(=O)O	1857558242	LNJGMHXGPKZNJC-QMMMGPOBSA-N	297.142	-2.535	50	1	CAGF	
O=C(NN[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1cccnc1	13151878	HBQKBRKBONOBMU-YXZBHFDYSA-N	299.283	-2.884	50	1	CAGF	
CC1=C(C(=O)N/N=C/C2=CC(=O)C(=O)C=C2)NON1	100509344	GFNQUOIITCWAPI-LFYBBSHMSA-N	262.225	-1.006	50	3	CAGF	
C/C(=C\C#N)CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	85880748	DAVUWBZDLSJMFA-IVOQQVJUSA-N	259.258	-1.727	50	1	CAGF	in-man
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](Cl)[C@@H]2O)cc1F	253634451	TYKXIHXMKWHXJW-FZGKIIIMSA-N	279.655	-1.177	50	1	CAGF	
O=C1[C@@H](Br)[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O	254134723	YAECDEPMCVIYIR-RVKHKFPJSA-N	269.047	-1.740	50	1	CAGF	
CN[C@](CCCCB(O)O)(CNC(=N)N)C(=O)O	1857608075	MVIMWRYDBUFVPU-SECBINFHSA-N	260.103	-1.845	50	1	CAGF	
CN(Cc1nnn[nH]1)NC(=O)C[C@H](N)C[C@@H](O)CN	26486983	HCSSKTKEEGOGKT-RNFRBKRXSA-N	272.313	-2.910	50	1	CAGF	
N#C/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	6090940	USIRYNCTCFVRQR-HFVMFMDWSA-N	279.252	-1.286	50	1	CAGF	
C/C(=C\C#N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238761789	DAVUWBZDLSJMFA-ZCIPGPJXSA-N	259.258	-1.727	50	1	CAGF	
CN(N=O)C(=O)N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	13783416	ZSJLQEPLLKMAKR-BIVRFLNRSA-N	265.222	-2.891	50	1	CAGF	
O=C(NN[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)c1cccnc1	13151880	HBQKBRKBONOBMU-RWHSBRQSSA-N	299.283	-2.884	50	1	CAGF	
N=C(N)NCCC[C@H](N)C(=S)N1CCC[C@H]1B(O)O	169954447	CCVPREKEVXCCHF-YUMQZZPRSA-N	287.198	-1.619	50	1	CAGF	
C/C(C#N)=C\CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	263639129	ZMELGIPFIBWPHX-LXAUBIDASA-N	259.258	-1.727	50	1	CAGF	
O=C(NCC(=O)N1CCC[C@H]1B(O)O)c1cccnc1	170184710	VEFSZHQQQXLTPA-JTQLQIEISA-N	277.089	-1.186	50	1	CAGF	
C/C(=C\C#N)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	14489163	DAVUWBZDLSJMFA-GPVQCALZSA-N	259.258	-1.727	50	1	CAGF	endogenous,in-man
CC(=O)NCC(=O)N[C@H](CCCNC(=N)N)B(O)O	169986391	BNROJQVZBZDSSC-SSDOTTSWSA-N	273.102	-3.117	50	1	CAGF	
O=C(C[C@H](O)[C@H](O)[C@@H](O)CO)NNc1ccccc1	2356388243	XYUDFUJXMFLGCO-NHCYSSNCSA-N	270.285	-1.405	50	1	CAGF	
N#C/C(=C/CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CO	14455126	FWAYDNJCBHNWQD-ZUJNEKQLSA-N	275.257	-2.755	50	1	CAGF	endogenous,in-man
O=C(NN[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)c1cccnc1	169354715	HBQKBRKBONOBMU-APWOSFEXSA-N	299.283	-2.884	50	1	CAGF	
CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)N(C)N=O	33756380	HLUJDFYRNNUNMY-JGKVKWKGSA-N	293.276	-1.847	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCN	473134013	ATSUZIBCSOFXPP-RKDXNWHRSA-N	291.352	-2.949	50	1	CAGF	
C/C(C#N)=C\CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	263639128	ZMELGIPFIBWPHX-GPYGVFDJSA-N	259.258	-1.727	50	1	CAGF	
N#C/C(=C/CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)CO	34942987	FWAYDNJCBHNWQD-DKTOQTNXSA-N	275.257	-2.755	50	1	CAGF	in-man
CCN(N=O)C(=O)N[C@H]1[C@H](OC)O[C@H](CO)[C@@H](O)[C@@H]1O	33824035	FDDOQAYFFVYXFV-JGKVKWKGSA-N	293.276	-1.847	50	1	CAGF	
CC(=O)N[C@@H]1[C@@H](NC(=O)CCl)O[C@H](CO)[C@H](O)[C@H]1O	169403691	HBWYPXIWWYDJDZ-IOSJIYNYSA-N	296.707	-2.715	50	1	CAGF	
Nc1ccn([C@@H]2O[C@@](CO)(CCl)[C@@H](O)[C@@H]2O)c(=O)n1	299857550	FLFDAGDMJQASHM-QHOPCYEYSA-N	291.691	-1.954	50	1	CAGF	
O=C(C[C@H](O)[C@@H](O)[C@@H](O)CO)NNc1ccccc1	2356388242	XYUDFUJXMFLGCO-JBLDHEPKSA-N	270.285	-1.405	50	1	CAGF	
O=C/C=C/n1c(=O)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O	49018915	NXMAIVOZEHBDQB-RGLXIXKFSA-N	298.251	-2.709	50	1	CAGF	
NC(N)=NCCC[C@H](N)C(=O)N1C[C@@H](O)C[C@H]1B(O)O	170164107	MPJMFYXQDLKORA-FXQIFTODSA-N	287.129	-3.659	50	1	CAGF	
C/C(NNC(=O)CC#N)=c1/cc2c(oc1=O)=CC(=O)C=C2	15962010	KOTLFCFTJHAPIR-DHZHZOJOSA-N	285.259	-1.321	50	3	CAGF	
N[C@H](CO)C(=O)NNCc1cc(O)c(O)c(O)c1	71789510	OKWUVEYUKVOADK-ZCFIWIBFSA-N	257.246	-1.756	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNC(N)=O	26493471	XLXRGZZROCSAHG-RNFRBKRXSA-N	291.308	-2.829	50	1	CAGF	
O=NN(CCF)C(=O)N[C@@H]1[C@H](O)[C@H](O)O[C@H](CO)[C@@H]1O	299809837	QPRHVMGHOJWNRV-IMFYSGRJSA-N	297.239	-2.551	50	1	CAGF	
CC=C(C#N)CO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356523503	UMDGSPMIRLGQIM-XXFSISAASA-N	259.258	-1.727	50	1	CAGF	
O=C(CCl)N[C@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O	83412292	FWHXONMDYJDIIL-GRCPKETISA-N	255.654	-2.859	50	1	CAGF	
CC(C)=C(C#N)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356448031	MYXHDFJISNKPJY-NZHYYXIDSA-N	259.258	-1.380	50	1	CAGF	
O=C(N[N+](=O)[O-])c1ncn2c(=O)n(CCCl)nnc12	28771807	CUNKBKXWDQMEOE-UHFFFAOYSA-N	287.623	-1.554	50	1	CAGF	
N[C@@H](CCC(=O)O)C(=S)N1CCC[C@H]1B(O)O	169954433	HQGLLCHVRCFQNU-BQBZGAKWSA-N	260.124	-1.018	50	1	CAGF	
N#C/C(=C\CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO	238735014	FWAYDNJCBHNWQD-WUZMPQKASA-N	275.257	-2.755	50	1	CAGF	
CN(CC(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CNCCF	473136955	VRMXJGWPPDDUJX-RKDXNWHRSA-N	294.327	-1.939	50	1	CAGF	
CN(CC(=O)O)N(C)C(=O)C[C@H](N)C[C@@H](O)CN	473136994	VZEKNZTZZWWBFK-HTQZYQBOSA-N	262.310	-2.197	50	1	CAGF	
CO[C@H](O)[C@@H]1C[C@H](Cl)CC[C@@H]1N[C@H](O)C(O)O	33821491	ZCXQIUYGWAQWDL-GBMPTNJUSA-N	269.725	-1.054	50	1	CAGF	in-vitro
CN(C[P@](C)(=O)O)NC(=O)C[C@H](N)C[C@@H](O)CN	26483082	LHIHSPCUENPSLB-HTQZYQBOSA-N	282.281	-1.766	50	1	CAGF	
OC[C@H]1O[C@@H](O/N=C/CCl)[C@@H](O)[C@@H](O)[C@@H]1O	28525191	KXXAAGQNEHGJNB-UXUXNJQDSA-N	255.654	-1.973	50	1	CAGF	
CNS(=O)(=O)NCc1nc2ccc(C(=O)NN)cc2[nH]1	586941543	AWGPPBYRSUZUHY-UHFFFAOYSA-N	298.328	-1.280	50	1	CAGF	
O=C(N/N=C/[C@H](O)[C@H](O)[C@@H](O)CO)c1ccncc1	169311227	BWEDTNMBONYSDH-GYFOWVGZSA-N	269.257	-2.128	50	1	CAGF	
CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NN	1857588415	JWTYSQHJWBYOJQ-VIFPVBQESA-N	282.304	-2.047	50	1	CAGF	
O=C(C[C@@H](O)[C@@H](O)[C@@H](O)CO)NNc1ccccc1	238742401	XYUDFUJXMFLGCO-JFGNBEQYSA-N	270.285	-1.405	50	1	CAGF	
NNC(=O)c1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1	586891331	QCLROVWWGZIGEK-HTQZYQBOSA-N	280.240	-1.355	50	1	CAGF	
C[Si]1(C)OB(O)c2c(F)c3c(c(F)c21)B(O)OC3	1857538905	HPCGGLXODGCEHV-UHFFFAOYSA-N	269.881	-1.688	50	1	CAGF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1Br	263603867	NZTHEWLNMKBFDI-VOQCIKJUSA-N	257.080	-1.165	50	1	CAGF	
Cc1nc(C(N)=O)c2nnn(CCCl)c(=O)n12	27199916	MMSMNBAMEBSIKH-UHFFFAOYSA-N	256.653	-1.068	50	1	CAGF	
N[C@H](Cc1ccc(B(O)O)cc1)C(=O)NC(CO)CO	195024731	BTTUTOZTSAEMSC-LLVKDONJSA-N	282.105	-3.294	50	1	CAGF	
NNC(=O)c1ccc2nc([C@@H](O)[C@@H](O)CO)[nH]c2c1	586891470	QOWMXEQPHRKIHZ-IUCAKERBSA-N	266.257	-1.447	50	1	CAGF	
CO/N=C(\C(=O)NCB(O)O)c1csc(N)n1	169748500	FMYGJTQJYFMFCR-XGICHPGQSA-N	258.068	-1.796	50	1	CAGF	in-vivo
O=C1[C@@H](Br)[C@@](O)(C(=O)O)C[C@@H](O)[C@H]1O	254134719	YAECDEPMCVIYIR-KZSHGCESSA-N	269.047	-1.740	50	1	CAGF	
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)B(O)O	195299729	SZEGOBCRAZAEIG-UWVGGRQHSA-N	268.126	-1.178	50	1	CAGF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1Br	263603866	NZTHEWLNMKBFDI-ULQPCXBYSA-N	257.080	-1.165	50	1	CAGF	
CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1B(O)O	263621343	ZJPVCZLCDXPKCH-NAKRPEOUSA-N	299.180	-1.133	50	1	CAGF	in-vitro
CC(=O)N[C@@H](Cn1cc(C(C)(C)O)nn1)B(O)O	473131311	OLGMDTBOTFWEPB-QMMMGPOBSA-N	256.071	-1.978	50	1	CAGF	
CNC(=O)c1ncn2c(=O)n(CCCl)nnc12	5115467	ZIBAAYKCNSFPRL-UHFFFAOYSA-N	256.653	-1.116	50	1	CAGF	
CNC(=N)NC[C@@](N)(CCCCB(O)O)C(=O)O	1857611067	SEFBEXZCHDNYLQ-VIFPVBQESA-N	260.103	-1.845	50	1	CAGF	
C/C(C#N)=C/CO[C@@H]1C[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	85532036	NGPFNHCBFQKUCE-ZQAQOUPSSA-N	257.286	-1.064	50	1	CAGF	biogenic,in-vitro
CN(CC(=O)O)NC(=O)C[C@H](CCN)NC(=O)CN	1857593920	LZAUZXZCCXNFNS-ZETCQYMHSA-N	275.309	-2.784	50	1	CAGF	
NNC(=O)[C@@H](O)[C@H](O)[C@H](O)CCP(=O)(O)O	45350593	HJWSPDHDTOZQBE-WDCZJNDASA-N	258.167	-3.373	50	1	CAGF	
N[C@@](CCCCB(O)O)(CNS(N)(=O)=O)C(=O)O	1857560204	SWQKRSVBURUQNM-ZETCQYMHSA-N	283.115	-2.795	50	1	CAGF