smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2F)c(=O)[nH]c1=O	21999978	GBBJCSTXCAQSSJ-UTSKPXGSSA-N	260.221	-1.566	0	30	CAAC	in-vitro
O=S(=O)(O)O[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95591646	VAJSTDNTPYUYRB-DVKNGEFBSA-N	259.236	-3.821	0	30	CAAC	
O=C(O)CNC(=O)CCCCC(=O)NCC(=O)O	3467725	GOKWUADLSJKZAA-UHFFFAOYSA-N	260.246	-1.052	0	30	CAAC	
O=c1ccn([C@@H]2O[C@@H](CCF)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	21304194	CTODIORMSGGKCS-VEFXURFASA-N	290.247	-2.124	0	30	CAAC	
CCNS(=O)(=O)c1nnc(NC(=O)C=O)s1	198661942	DKXCUHQHGIOCGA-UHFFFAOYSA-N	264.288	-1.026	0	30	CAAC	
OC[C@H]1O[C@@H](c2n[nH]c3c(O)ncnc23)[C@H](O)[C@@H]1O	8577182	MTCJZZBQNCXKAP-KSYZLYKTSA-N	268.229	-1.788	0	30	CAAC	in-vivo
Nc1nc2nn([C@H]3C[C@H](O)[C@@H](CO)O3)cc2c(=O)[nH]1	34290249	DNHMRNWTKQAINX-RRKCRQDMSA-N	267.245	-1.658	0	30	CAAC	
CC(=O)N1CN([N+](=O)[O-])CN(C(C)=O)CN([N+](=O)[O-])C1	31490328	KFZNAQUHJDVURZ-UHFFFAOYSA-N	290.236	-1.486	0	30	CAAC	
CC1(C)S[C@@H]2[C@H](NS(=O)(=O)O)C(=O)N2[C@H]1C(=O)O	5762666	MLMMPOPYWFDUAP-ALEPSDHESA-N	296.326	-1.106	0	30	CAAC	
C[C@@H](O)[C@H]1O[C@H](Nc2ccnc(=O)[nH]2)[C@](O)(F)[C@@H]1O	199120805	SAHIJEYUSDHHGL-PGUSLYSISA-N	275.236	-1.694	0	30	CAAC	
Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1CO	98090634	HMUOMFLFUUHUPE-CSMHCCOUSA-N	257.246	-2.042	0	30	CAAC	
CO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	5998324	RFCQJGFZUQFYRF-BUJSFMDZSA-N	257.246	-1.909	0	30	CAAC	in-vitro
CC(=O)N[C@@H]1C=C(C(=O)O)O[C@H]([C@H](O)[C@H](O)CO)[C@@H]1O	6692560	OROCJNDGXWMTBX-MTKMREKPSA-N	291.256	-3.067	0	30	CAAC	in-vitro
CC[C@@H](C)N(C)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	38644568	BRWJJCMXKXHBHJ-GRDBIXFFSA-N	265.306	-2.321	0	30	CAAC	
C[C@@]1(O)[C@H](O)[C@@](F)(CO)O[C@H]1n1ccc(=O)[nH]c1=O	209562220	NVGHRKFZVNJJFZ-MVHNUAHISA-N	276.220	-2.165	0	30	CAAC	
CCC(=O)O[C@@]1(C)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	604970708	DQSSWSTXKOELHG-KCXPGRAGSA-N	250.247	-1.870	0	30	CAAC	
CC(Cc1nc(N)nc(N)n1)Cc1nc(N)nc(N)n1	5447571	BZCCQQSAVSKZCV-UHFFFAOYSA-N	276.308	-1.193	0	30	CAAC	
NC(=S)NN[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	44608390	YMJWCYLPMHAALV-PHYPRBDBSA-N	253.280	-3.876	0	30	CAAC	
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O	44127171	YNJNXDFAPWSUSI-VVULQXIFSA-N	263.246	-2.507	0	30	CAAC	in-vitro
COC(=O)[C@]1(OC)C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1	77303203	FAXUBNUGEDSQNU-PFQGKNLYSA-N	295.288	-3.307	0	30	CAAC	in-vitro
CC(=O)OC[C@@H](O)COC[C@H](O)COC(C)=O	38644691	WGYORETUYPJUNQ-UWVGGRQHSA-N	250.247	-1.149	0	30	CAAC	
N[C@@H]1NC(=O)[C@H]2[C@@H](NC[C@H]2CN[C@H]2C=C[C@H](O)[C@@H]2O)N1	2265381403	MZTNYBGYRWMFRQ-SCZYRWPHSA-N	283.332	-3.640	0	30	CAAC	
CN(C)CCN1CNc2c(c(=O)n(C)c(=O)n2C)C1	19925011	DJJIBVCIAURQLJ-UHFFFAOYSA-N	267.333	-1.169	0	30	CAAC	
CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	101649989	GLDKHCZSFYJVMF-KGDYZURWSA-N	265.331	-1.317	0	30	CAAC	
O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	13540027	NBSCHQHZLSJFNQ-QZABAPFNSA-N	260.135	-3.104	0	30	CAAC	in-vitro
C[C@H](O)COC(=O)/C=C/C(=O)NCCN1CCNC1=O	38645868	VQCIYHSUYUBOTB-HPOULIHZSA-N	285.300	-1.392	0	30	CAAC	
CC1(C)O[C@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc(C(N)=O)n1	97975109	GFAYNBSWGHNOGJ-QGOVLLJGSA-N	284.272	-1.213	0	30	CAAC	
O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1	5192165	JEPVUMTVFPQKQE-DTULTOMQSA-N	283.302	-3.462	0	30	CAAC	
CCc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	33493954	OOOZBXHUEHEQJT-JJNLEZRASA-N	295.299	-1.418	0	30	CAAC	
CC1(C)O[C@H]2[C@@H](CO)O[C@H](n3cnc(C(N)=O)n3)[C@@H]2O1	34175385	GFAYNBSWGHNOGJ-LGVNZDMBSA-N	284.272	-1.213	0	30	CAAC	in-vitro
CC(C)[C@H]1CC(=O)N(C[C@]2(O)OC[C@@H](O)[C@@H](O)[C@@H]2O)C1	96030905	BQXYYDMHMWETRR-VXJWHYQWSA-N	289.328	-1.708	0	30	CAAC	in-vitro
O=C1N(CO)[C@H](O)[C@@H](O)N1COCCS(=O)(=O)O	142103811	RMAORXQUPGOWHH-PHDIDXHHSA-N	286.262	-2.828	0	30	CAAC	
O=C1O[C@H]([C@H](O)C(=O)O)C(=O)O[C@H]1[C@@H](O)C(=O)O	255984274	KWBYTEOPKORPPY-DUHBMQHGSA-N	264.142	-3.285	0	30	CAAC	
O=c1ccc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2[nH]1	43771845	HVLCOPJJBYXLCO-QXFUBDJGSA-N	279.252	-1.275	0	30	CAAC	
N[C@H](CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)S(=O)(=O)O	96341881	PPJRNNDQAYXQRY-SQOUGZDYSA-N	259.236	-4.197	0	30	CAAC	
O=C(O)CN[C@@H](O)CN(CC(=O)O)CC(=O)O	22590227	FSRYXNMJLCNZSB-YFKPBYRVSA-N	250.207	-2.550	0	30	CAAC	
C#C[C@]1(O)[C@H](O)[C@H](CO)O[C@H]1n1ccc2c(N)ncnc21	141580994	NKRAIOQPSBRMOV-ZFWZSOMGSA-N	290.279	-1.372	0	30	CAAC	
N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)O	2561106	YRBGKVIWMNEVCZ-WDSKDSINSA-N	291.260	-3.144	0	30	CAAC	
O=C(O)[C@H]1CS[C@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1	5191882	JEPVUMTVFPQKQE-CVBHLRHXSA-N	283.302	-3.462	0	30	CAAC	
C[C@]1(F)[C@H](O)[C@H](CO)O[C@H]1n1ccc(N)nc1=O	301054879	NYPIRLYMDJMKGW-MUNAIBHASA-N	259.237	-1.196	0	30	CAAC	
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=S)n1	44608153	RHFUOMFWUGWKKO-PXBUCIJWSA-N	259.287	-1.194	0	30	CAAC	
Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@@H]1O	44960166	ZVFVTBSWJWONEI-VGBILLHSSA-N	285.252	-1.460	0	30	CAAC	
NC(=O)c1cc(N)cc(C(=O)NC[C@H](O)CO)c1	95931910	FUCJOJDLLQGJAY-VIFPVBQESA-N	253.258	-1.549	0	30	CAAC	
OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	13783706	BJRNKVDFDLYUGJ-GCHJQGSQSA-N	272.253	-1.429	0	30	CAAC	endogenous,in-man
C[C@@H](O)CN1CN(C[C@@H](C)O)CN(C[C@@H](C)O)C1	19318810	QUGSRMKLRLHUHU-IJLUTSLNSA-N	261.366	-1.079	0	30	CAAC	
Nc1ncnc2ncn([C@@H]3OC[C@H](O)[C@@H](O)[C@@H]3O)c12	4627520	CBWPYZBRYXUWKM-PERBPWGJSA-N	267.245	-1.980	0	30	CAAC	
CC(=O)O[C@H](O)[C@](O)(OC(C)=O)[C@H]1OC(=O)C(O)=C1O	2265332620	CHHDWGDKDSKDIV-UJNFCWOMSA-N	292.196	-1.627	0	30	CAAC	
OCCOCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38635601	DFVFAJRQBLQACP-SPFKKGSWSA-N	268.262	-3.188	0	30	CAAC	
N[C@@H]1NC(=O)[C@@H]2[C@H](CN[C@H]3C=C[C@H](O)[C@@H]3O)CN[C@@H]2N1	2265381402	MZTNYBGYRWMFRQ-ROERLBIISA-N	283.332	-3.640	0	30	CAAC	
O=C(O)C(=O)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	32786096	FQHUAUMYHAJTDH-DQPRTBOESA-N	268.218	-4.173	0	30	CAAC	
O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O	1530388	BGWGXPAPYGQALX-DPYQTVNSSA-N	260.135	-3.103	0	30	CAAC	endogenous,in-man
O=C(O)CCCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1CO	22054063	KTNVTDIFZTZBJY-QCZKYFFMSA-N	277.317	-1.609	0	30	CAAC	in-vitro
O=C(O)C[C@H](O[C@H](CC(=O)O)C(=O)O)C(=O)O	2040341	CFPOJWPDQWJEMO-ZXZARUISSA-N	250.159	-1.141	0	30	CAAC	
NCCCCCC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	88285877	GVOQBSHXFHXTAO-YNVCDSSISA-N	292.332	-2.578	0	30	CAAC	
CC(=O)N[C@@H]1[C@@H](O)C(=O)[C@](C)(O)O[C@H]1[C@H](O)[C@H](O)CO	604933939	PEEVOTZKPHAOIW-WNBQUBFESA-N	293.272	-3.758	0	30	CAAC	
O=C(CCN1C(=O)C=CC1=O)NCCOCCO	204375542	DROFCJXBYMIZFL-UHFFFAOYSA-N	256.258	-1.573	0	30	CAAC	
CC(=O)N[C@H]1[C@H](OC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O	5234424	CSHJQINNMOQHDM-ISUQUUIWSA-N	263.290	-1.645	0	30	CAAC	in-vitro
CC(=O)OC[C@@H](O)COC[C@@H](O)COC(C)=O	38644688	WGYORETUYPJUNQ-AOOOYVTPSA-N	250.247	-1.149	0	30	CAAC	
OCCOCCN(CCOCCO)CCOCCO	5113642	JUDCDFBFKBQQMA-UHFFFAOYSA-N	281.349	-1.685	0	30	CAAC	
O=C(O)[C@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	4099159	DDXCFDOPXBPUJC-SDHGWXRISA-N	268.218	-3.752	0	30	CAAC	in-vitro
O[C@@H]1[C@H](O[C@@H]2CO[C@@H](O)[C@@H](O)[C@@H]2O)OC[C@@H](O)[C@@H]1O	96023961	LGQKSQQRKHFMLI-HMDDOHAPSA-N	282.245	-4.119	0	30	CAAC	in-vitro
C[C@@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C	415	TVEWRJQZOLMGPB-ZCFIWIBFSA-N	267.289	-1.237	0	30	CAAC	
CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	575169755	GLDKHCZSFYJVMF-VFCFLDTKSA-N	265.331	-1.317	0	30	CAAC	
Nc1ncnc2ncn([C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)c12	256172109	CBWPYZBRYXUWKM-HGOUYRHRSA-N	267.245	-1.980	0	30	CAAC	
Cc1cn([C@H]2[C@H](CN=[N+]=[N-])O[C@@H](CO)[C@@H]2O)c(=O)[nH]c1=O	223762166	VDSZTTGFCRPHBT-JBDRJPRFSA-N	297.271	-1.183	0	30	CAAC	
C[C@H](CN(CC(N)=O)CC(=O)O)N1CC(=O)NC(=O)C1	34057917	NMKSQOBSNDOTQH-SSDOTTSWSA-N	286.288	-2.795	0	30	CAAC	
CC[C@@H](CO)NCCn1cnc2c1c(=O)n(C)c(=O)n2C	3647334	JEFACAYAIKTYII-VIFPVBQESA-N	295.343	-1.206	0	30	CAAC	
Cc1cn([C@H]2[C@@H](CO)O[C@H](CO)[C@@H]2O)c(=O)nc1O	604973081	DIIAHMIWVVBGBN-HXFLIBJXSA-N	272.257	-2.089	0	30	CAAC	
CC[C@H](CO)NCCn1cnc2c1c(=O)n(C)c(=O)n2C	3647336	JEFACAYAIKTYII-SECBINFHSA-N	295.343	-1.206	0	30	CAAC	
O=C(O)[C@H]1CS[C@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1	5191888	JEPVUMTVFPQKQE-ICCZOJKTSA-N	283.302	-3.462	0	30	CAAC	
Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	6069553	SGKGZYGMLGVQHP-ZOQUXTDFSA-N	258.230	-2.543	0	30	CAAC	in-vitro
O=C(O)[C@@H]1CS[C@H]([C@@H](O)[C@H](O)[C@@H](O)CO)N1	3589528	AGZXTDUDXXPCMJ-NEVCITSRSA-N	253.276	-2.823	0	30	CAAC	
O=C1C=CC(=O)N1CCOCCN1C(=O)C=CC1=O	77273545	VWGJOEJUQXVFPK-UHFFFAOYSA-N	264.237	-1.147	0	30	CAAC	in-vitro
OCNc1nc(N(CO)CO)nc(N(CO)CO)n1	31308859	SYDYRFPJJJPJFE-UHFFFAOYSA-N	276.253	-3.355	0	30	CAAC	
COc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	13547987	UQQHOWKTDKKTHO-IOSLPCCCSA-N	282.256	-1.554	0	30	CAAC	in-vitro
CNc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)n1	78448293	LZCNWAXLJWBRJE-VCGXYPBASA-N	257.246	-2.104	0	30	CAAC	
Nc1nc(N)c2ncn([C@H]3CO[C@@H](CO)O3)c2n1	3919810	RLAHNGKRJJEIJL-RFZPGFLSSA-N	252.234	-1.146	0	30	CAAC	investigational
C[C@]1(F)[C@@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	28470996	ARKKGZQTGXJVKW-CERHOOOWSA-N	260.221	-1.485	0	30	CAAC	
NCC(=O)N1CCC[C@@H]1C(=O)N1C[C@H](O)C[C@@H]1C(=O)O	4545911	SZEOBSAZWJLOGY-IWSPIJDZSA-N	285.300	-2.018	0	30	CAAC	
Cc1cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(=O)nc2[nH]1	43771839	GCNYJWODKQPZDE-TURQNECASA-N	281.268	-1.355	0	30	CAAC	in-vitro
O[C@@H]1[C@H](O[C@@H]2CO[C@@H](O)[C@@H](O)[C@H]2O)OC[C@@H](O)[C@@H]1O	205914559	LGQKSQQRKHFMLI-XQUIAMKFSA-N	282.245	-4.119	0	30	CAAC	in-vitro
O=C(O)CC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC1=O	4899712	NDCKGUDRHBPJAQ-WDSKDSINSA-N	258.230	-1.301	0	30	CAAC	
OCC1=C[C@H](n2cnc3c2N=CNC[C@@H]3O)[C@H](O)[C@H]1O	257602974	WJSAFKJWCOMTLH-UUTMEEIUSA-N	280.284	-1.625	0	30	CAAC	
NN1CN=c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)=C1O	100071467	WEXIXHNFWVBNFC-KQYNXXCUSA-N	285.260	-4.115	0	30	CAAC	
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(N)=O	4899736	JRIQNVRLTYGIHN-WDSKDSINSA-N	287.324	-3.578	0	30	CAAC	
CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)O)O[C@@H]2[C@H](O)[C@H]1O	6032173	ZDZVLEQWFATHTF-LRHIGTCMSA-N	264.230	-1.704	0	30	CAAC	
N[C@H]1[C@@H](O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O	13544893	MTDHILKWIRSIHB-DVKNGEFBSA-N	259.236	-3.428	0	30	CAAC	
O=C1CC[C@@H](N2C(=O)c3nccnc3C2=O)C(=O)N1	2265385556	KQDMKVZRCPRVHG-RXMQYKEDSA-N	260.209	-1.122	0	30	CAAC	
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1F	105358492	ZGYYPTJWJBEXBC-IBLRLFODSA-N	269.236	-1.003	0	30	CAAC	
C#C[C@@]1(O)[C@@H](n2ccc3c(N)ncnc32)O[C@H](CO)[C@H]1O	141581384	NKRAIOQPSBRMOV-PNZRWIHMSA-N	290.279	-1.372	0	30	CAAC	
Cn1cnc(S(=O)(=O)NCCN2CCNC2=O)c1	1030670	CNXIKYRNARTEBF-UHFFFAOYSA-N	273.318	-1.276	0	30	CAAC	
OCC(CO)(CO)COCC1(CO)COCOC1	38643852	RFMRTKNDQKLJJS-UHFFFAOYSA-N	266.290	-2.051	0	30	CAAC	
Cc1cn([C@H]2C[C@H](O)[C@@H](C(=O)O)O2)c(=O)[nH]c1=O	1571625	TURHENGAFSXIAQ-XVMARJQXSA-N	256.214	-1.422	0	30	CAAC	
O=C1N(CO)[C@@H](O)[C@H](O)N1COCCS(=O)(=O)O	142103604	RMAORXQUPGOWHH-WDSKDSINSA-N	286.262	-2.828	0	30	CAAC	
Cc1n[nH]c2nc3c(c(=O)n(C)c(=O)n3C)n2c1=O	136954583	KRXXOKWCAHVDCN-UHFFFAOYSA-N	262.229	-1.723	0	30	CAAC	
Nc1ccn([C@@H]2O[C@H]([C@H]3C=CO3)[C@@H](O)[C@H]2O)c(=O)n1	59577078	FGMRWWAXXLDTKL-TVVSKHENSA-N	267.241	-1.643	0	30	CAAC	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](N)[C@H]2O)c(=O)[nH]1	6119280	WQZYJWINGYJUHN-DXTOWSMRSA-N	282.260	-2.720	0	30	CAAC	in-vitro
N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@H]1O	33619134	ZLTAXQWRKKWROR-BNDIWNMDSA-N	269.297	-1.031	0	30	CAAC	
NC(=O)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	65742697	AOBQWGHMIKNEHI-RVYJMPDJSA-N	294.260	-4.294	0	30	CAAC	
NC(=O)CC[C@@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O	4544971	JBFYFLXEJFQWMU-NTSWFWBYSA-N	275.261	-1.987	0	30	CAAC	endogenous,in-vitro
CC1(C)O[C@@H]2[C@@H](n3cnc(C(N)=O)n3)O[C@H](CO)[C@H]2O1	575418275	GFAYNBSWGHNOGJ-JQCUSGDOSA-N	284.272	-1.213	0	30	CAAC	
O=c1[nH]cnc2c([C@H]3N[C@@H](CO)[C@H](O)[C@@H]3O)c[nH]c12	1494796	IWKXDMQDITUYRK-LBHYJYKWSA-N	266.257	-2.022	0	30	CAAC	in-vivo
O=c1[nH]c(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17198444	RHLSRGWIGPHHJW-FJFJXFQQSA-N	286.219	-2.130	0	30	CAAC	in-vitro
CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O	101649984	GLDKHCZSFYJVMF-ZOZBQHSOSA-N	265.331	-1.317	0	30	CAAC	
Nc1nc2c(cnn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1	33976379	DLLZQBWJRMFLAD-RRKCRQDMSA-N	267.245	-1.658	0	30	CAAC	
O=c1ccn([C@@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O)c(=O)[nH]1	34039957	JAENUIKAWXKZRR-GPMKSPRZSA-N	274.229	-3.491	0	30	CAAC	
CO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	22113057	SXUXMRMBWZCMEN-BUJSFMDZSA-N	258.230	-2.198	0	30	CAAC	
O=C1CC[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)N1	3166035	XFWCSGJOVUQCME-YUMQZZPRSA-N	266.257	-1.200	0	30	CAAC	
O=C(O)[C@@H]1CS[C@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1	96347017	JEPVUMTVFPQKQE-NOVZGDRXSA-N	283.302	-3.462	0	30	CAAC	
[N-]=[N+]=NCC(=O)N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O	97978459	AFNOHTDETQTADW-HVLFGXPUSA-N	262.222	-2.787	0	30	CAAC	
CC(C)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O	65742699	ZVFBUGZJZNDPOS-FOKACVKASA-N	293.316	-2.123	0	30	CAAC	
OCC1=C[C@H](n2cnc3c2N=CNC[C@@H]3O)[C@@H](O)[C@H]1O	13308055	WJSAFKJWCOMTLH-MPKXCIJOSA-N	280.284	-1.625	0	30	CAAC	in-vitro
Nc1nc(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1CO	98090633	HMUOMFLFUUHUPE-FXQIFTODSA-N	257.246	-2.042	0	30	CAAC	
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1N1CCC(=O)NC1=O	231368550	GXECGOKMGKRRKP-VPCXQMTMSA-N	262.237	-1.265	0	30	CAAC	
O=C(O)CCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	38656885	IHYVWNRKXGTLCO-CCXZUQQUSA-N	267.234	-3.987	0	30	CAAC	
Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)CO[C@H]1[C@H]2O	143449142	GHKDRNDFVCEETA-HJGGDWJDSA-N	279.256	-1.572	0	30	CAAC	
O=C1NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)[C@@H](O)[C@@H]1O	5157104	ORRZKGUUIZYKRN-IBEJWBKKSA-N	262.218	-3.314	0	30	CAAC	
O[C@H]1[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)CO[C@H]1O	14855075	LGQKSQQRKHFMLI-KHANRBQJSA-N	282.245	-4.119	0	30	CAAC	in-vitro
N[C@H]1[C@H](O)[C@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O	257487053	MTDHILKWIRSIHB-FDROIEKHSA-N	259.236	-3.428	0	30	CAAC	
CC(=O)O[C@@H](O)[C@@](O)(OC(C)=O)[C@H]1OC(=O)C(O)=C1O	100056774	CHHDWGDKDSKDIV-SFGNSQDASA-N	292.196	-1.627	0	30	CAAC	
O=C(N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1	17046059	VSGKVJPCJOJUBP-ZTVLKNOQSA-N	283.280	-1.784	0	30	CAAC	in-vitro
O=C(O)[C@@H]1CCCN1C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	102210063	WDZMFMTVJVHSKA-VPWVSVFPSA-N	277.273	-2.663	0	30	CAAC	
C/C=C/c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	201248639	VAALWQXPFZVPFE-HXFZBMJTSA-N	284.268	-1.819	0	30	CAAC	
NC(=O)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O	65742695	AOBQWGHMIKNEHI-MEHQHOHZSA-N	294.260	-4.294	0	30	CAAC	
O=C(O)[C@H]1O[C@H](O)[C@H](OS(=O)(=O)O)[C@@H](O)[C@H]1O	141784333	COJBCAMFZDFGFK-LHGYGUSFSA-N	274.203	-3.302	0	30	CAAC	
CCCCCO[C@]1(CO)OC[C@H](O)[C@@H](O)[C@@H]1O	39383740	GVZJUMUDPZSVPG-ZRUFSTJUSA-N	250.291	-1.005	0	30	CAAC	
CC1(C)O[C@H]2[C@@H](O1)[C@@H](CO)O[C@@H]2n1cnc(C(N)=O)n1	65743097	GFAYNBSWGHNOGJ-NUMRIWBASA-N	284.272	-1.213	0	30	CAAC	in-vitro
NCCNCCNCCNCCNC(=S)S	143049612	OSAIXHDFXLKOCY-UHFFFAOYSA-N	265.452	-1.482	0	30	CAAC	
O=C1CCNC(=O)CNC(=O)CCNC(=O)CN1	4899710	SOTAFKYEJRMIOS-UHFFFAOYSA-N	256.262	-2.755	0	30	CAAC	
O=CN1CCN(C(P(=O)(O)O)P(=O)(O)O)CC1	5134087	JZELOBUUSSNRTI-UHFFFAOYSA-N	288.133	-1.601	0	30	CAAC	
CC1(C)O[C@H]2[C@@H](CO)O[C@@H](n3cnc(C(N)=O)n3)[C@@H]2O1	65743095	GFAYNBSWGHNOGJ-JTGULSINSA-N	284.272	-1.213	0	30	CAAC	in-vitro
O=c1[nH]cc(NC(=S)Nc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1	1599471	YPENQIUYDOYXEF-UHFFFAOYSA-N	296.268	-1.751	0	30	CAAC	
COC(=O)[C@@H]1O[C@H](SCCN)[C@H](O)[C@H](O)[C@H]1O	7996539	RFHOUCJSGFDVLE-DMKSXPFUSA-N	267.303	-2.341	0	30	CAAC	
COC(=O)[C@H](CO)NC(=O)[C@@H](N)CCSC	707225395	MTNYKHSWJNHYQO-BQBZGAKWSA-N	250.320	-1.283	0	30	CAAC	
O=C1NC(=S)N[C@@]12O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O	95921684	OEWLGQKSTDZKFN-QUHBNMINSA-N	264.259	-3.839	0	30	CAAC	
C[C@H](O)CNc1nc2c(c(=O)n(C)c(=O)n2C)n1C	12342513	TVEWRJQZOLMGPB-LURJTMIESA-N	267.289	-1.237	0	30	CAAC	
CC(=O)OC[C@H](O)COC[C@@H](O)COC(C)=O	38644695	WGYORETUYPJUNQ-NXEZZACHSA-N	250.247	-1.149	0	30	CAAC	
O=C(O)[C@@H]1CCCN1C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O	65742705	WDZMFMTVJVHSKA-FNBUAPEOSA-N	277.273	-2.663	0	30	CAAC	
CC1(C)O[C@@H]2[C@H](O1)[C@H](n1cnc(C(N)=O)n1)O[C@@H]2CO	65743096	GFAYNBSWGHNOGJ-NBBQQVJHSA-N	284.272	-1.213	0	30	CAAC	in-vitro
O=c1ccn([C@@H]2[C@@H](CO)O[C@H](CO)[C@H]2O)c(=O)[nH]1	223483198	NRJXZPWFUZOPTM-SQEXRHODSA-N	258.230	-2.809	0	30	CAAC	
O[C@@H]1[C@H](OCc2ccccc2)[C@H](O)[C@H](O)[C@H](O)[C@H]1O	2265352137	RWDNROPIZFGEAU-HKLHZYFVSA-N	270.281	-1.610	0	30	CAAC	
C[C@H](O)[C@H](O)[C@@H]1CNC2=NC(N)=NC(=O)[C@@]2(O)N1	12495761	KJKIEFUPAPPGBC-JMQLNALLSA-N	257.250	-3.769	0	30	CAAC	endogenous,in-vitro
Nc1ncnc2c1nnn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	5163029	OAUKGFJQZRGECT-ICKFSKTQSA-N	268.233	-2.585	0	30	CAAC	
Cn1c(=O)c2c(ncn2CC(=O)OCCO)n(C)c1=O	36429603	BSHFGYOWIYPMDN-UHFFFAOYSA-N	282.256	-2.031	0	30	CAAC	
O=C(O)CN(CO)CCN(CC(=O)O)CC(=O)O	22591052	WWXISJJRNIVDIP-UHFFFAOYSA-N	264.234	-2.206	0	30	CAAC	
N[C@H]1[C@H](O)[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@H]1O	257487054	MTDHILKWIRSIHB-QBFJYBIGSA-N	259.236	-3.428	0	30	CAAC	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1N[C@H](C(=O)O)CS1	299803293	GUBDMLZXXIDYSG-OERFOPOVSA-N	267.303	-2.434	0	30	CAAC	
C[C@@H](O)[C@H](NC(=O)[C@@H](N)CC[C@]1(O)CNC1=O)C(=O)O	6036904	BFSBNVPBVGFFCF-WDOVLDDZSA-N	289.288	-3.095	0	30	CAAC	in-vitro
O=P(O)(O)OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O	3869395	NBSCHQHZLSJFNQ-QBFJYBIGSA-N	260.135	-3.104	0	30	CAAC	in-vitro,metabolite
OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O	3814308	LRPBXXZUPUBCAP-WOUKDFQISA-N	291.267	-1.310	0	30	CAAC	
N=C1NC(=O)CN1CCNCCN1CC(=O)N=C1N	38647667	GATGYMBYAYXMFM-UHFFFAOYSA-N	267.293	-2.901	0	30	CAAC	
O=C1O[C@H]([C@@H](O)C(=O)O)C(=O)O[C@H]1[C@@H](O)C(=O)O	255984273	KWBYTEOPKORPPY-AJSXGEPRSA-N	264.142	-3.285	0	30	CAAC	
C[C@H](O)[C@H]1O[C@@H](Nc2ccnc(=O)[nH]2)[C@](O)(F)[C@@H]1O	199120766	SAHIJEYUSDHHGL-BCROTXFESA-N	275.236	-1.694	0	30	CAAC	
COC(=O)[C@@H]1O[C@H](SCCN)[C@H](O)[C@@H](O)[C@H]1O	255998947	RFHOUCJSGFDVLE-OEQWSMLSSA-N	267.303	-2.341	0	30	CAAC	
O=P(O)(O)OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O	4096186	NBSCHQHZLSJFNQ-URLGYRAOSA-N	260.135	-3.104	0	30	CAAC	in-vitro
O=S(=O)(O)CN(CS(=O)(=O)O)CS(=O)(=O)O	38612040	MDGWRRISASPFCV-UHFFFAOYSA-N	299.304	-2.176	0	30	CAAC	
O=c1ccn([C@H]2O[C@H](CCF)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	21304200	CTODIORMSGGKCS-BPKNUMDDSA-N	290.247	-2.124	0	30	CAAC	
NC1=NC(=O)CN1CCCCN1CC(=O)N=C1N	38647324	HDAJWRXMTWQMJB-UHFFFAOYSA-N	252.278	-1.920	0	30	CAAC	
NCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	575232091	GWNKFVGAEZHVTM-LZQZFOIKSA-N	279.333	-1.678	0	30	CAAC	
Nc1nc2c(ncn2[C@H]2CO[C@@H](CO)[C@@H]2O)c(=O)[nH]1	1493409	DEEZTMBYCAECGS-KZLJYQGOSA-N	267.245	-2.005	0	30	CAAC	
O=C(O)CCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO	13511397	KTNVTDIFZTZBJY-CNVPUSNMSA-N	277.317	-1.609	0	30	CAAC	in-vitro
O=C1CC[C@H](N2C(=O)c3nccnc3C2=O)C(=O)N1	2265385557	KQDMKVZRCPRVHG-YFKPBYRVSA-N	260.209	-1.122	0	30	CAAC	
C[C@@H](CN(CC(N)=O)CC(=O)O)N1CC(=O)NC(=O)C1	34057916	NMKSQOBSNDOTQH-ZETCQYMHSA-N	286.288	-2.795	0	30	CAAC	
Nc1nc(=O)n(CCN2C(=O)CS[C@@H]2CO)cc1F	22752	KIBYNOSVQCZDBT-MRVPVSSYSA-N	288.304	-1.142	0	30	CAAC	
O=S(=O)(O)O[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95591647	VAJSTDNTPYUYRB-VFUOTHLCSA-N	259.236	-3.821	0	30	CAAC	
OCCOCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	38635603	DFVFAJRQBLQACP-HOTMZDKISA-N	268.262	-3.188	0	30	CAAC	
O=C1O[C@H]([C@H](O)CO)C(O)=C1OC[C@@H](O)CO	200278779	KQWQJCDIYBPYNT-HBPOCXIASA-N	250.203	-2.596	0	30	CAAC	
Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	1604249	IQZWKGWOBPJWMX-ICQCTTRCSA-N	281.272	-1.672	0	30	CAAC	
OCCN(CCO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	38636280	UURSKAGLHMBPNT-SGIHWFKDSA-N	269.294	-4.291	0	30	CAAC	
C[C@@H](O)CNCCNCCNCCNC[C@@H](C)O	22032899	GKIPXBGKRKVRLA-VXGBXAGGSA-N	262.398	-1.894	0	30	CAAC	
N[C@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O	12494868	YMJBYRVFGYXULK-UKFBFLRUSA-N	259.151	-3.138	0	30	CAAC	endogenous,in-man
CN1C[C@](O)([C@H](O)[C@@H](O)[C@H](O)CO)SC1=S	105255255	PJYWOSZGVKJXLI-BYPJNBLXSA-N	269.344	-2.287	0	30	CAAC	
N[C@@H](C(=O)OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H](O)CO	31440233	BNHPPMVKJAUOCH-SQOUGZDYSA-N	275.150	-3.975	0	30	CAAC	
CNC(=O)N(C)C(P(=O)(O)O)P(=O)(O)O	38633971	HUHUIXFOXUATES-UHFFFAOYSA-N	262.095	-1.103	0	30	CAAC	
O[C@@H]1[C@H](O[C@@H]2CO[C@@H](O)[C@@H](O)[C@H]2O)OC[C@@H](O)[C@H]1O	205914575	LGQKSQQRKHFMLI-CJBKRGIUSA-N	282.245	-4.119	0	30	CAAC	in-vitro
Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)nc1N	29338522	QZZJZXAWLQYJFK-JVZYCSMKSA-N	259.237	-1.277	0	30	CAAC	
Nc1cncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O	13542165	PDACUKOKVHBVHJ-PXBUCIJWSA-N	295.188	-1.806	0	30	CAAC	
N[C@@H](CSCS(=O)(=O)C[C@@H](O)C(=O)O)C(=O)O	12153671	FUSRIFABMMOUAA-CRCLSJGQSA-N	287.315	-2.051	0	30	CAAC	
O=C(OCc1ccccc1)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	95921558	MYEUFSLWFIOAGY-SVNGYHJRSA-N	284.264	-1.470	0	30	CAAC	
COC(=O)[C@@H]1O[C@H](SCCN)[C@H](O)[C@H](O)[C@@H]1O	255998948	RFHOUCJSGFDVLE-XLKNOJSPSA-N	267.303	-2.341	0	30	CAAC	
O=P(O)(O)OC[C@H](CO)OP(=O)(O)O	5131798	IBPDKUYWDGDBQW-VKHMYHEASA-N	252.052	-1.434	0	30	CAAC	
OC[C@@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	13783705	BJRNKVDFDLYUGJ-OSUNSFLBSA-N	272.253	-1.429	0	30	CAAC	endogenous,in-man
NCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	13550065	KMQNDXVFOHANIQ-CHWFTXMASA-N	294.348	-2.942	0	30	CAAC	
O=[S@](O)CN(C[S@](=O)O)C[S@](=O)O	31474749	RXILGWFNTZZRRF-UHFFFAOYSA-N	251.307	-1.174	0	30	CAAC	
CCC(=O)O[C@]1(C)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	238791290	DQSSWSTXKOELHG-HHCWIIQDSA-N	250.247	-1.870	0	30	CAAC	
Cc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	14590443	YTXIGTCAQNODGD-NJMOYASZSA-N	286.280	-1.121	0	30	CAAC	
CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	102209715	GLDKHCZSFYJVMF-KBDSZGMXSA-N	265.331	-1.317	0	30	CAAC	
N[C@@H]1NC(=O)[C@H]2[C@@H](NC[C@H]2CN[C@@H]2C=C[C@H](O)[C@@H]2O)N1	2265381400	MZTNYBGYRWMFRQ-DXPYUMOWSA-N	283.332	-3.640	0	30	CAAC	
Nc1nc(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1CO	137116601	HMUOMFLFUUHUPE-RNJXMRFFSA-N	257.246	-2.042	0	30	CAAC	
C[C@H](O)CN1CN(C[C@H](C)O)CN(C[C@H](C)O)C1	139059891	QUGSRMKLRLHUHU-SRVKXCTJSA-N	261.366	-1.079	0	30	CAAC	
NCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	77271200	GWNKFVGAEZHVTM-RMPHRYRLSA-N	279.333	-1.678	0	30	CAAC	in-vitro
O=c1[nH]c(F)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	16957502	RHLSRGWIGPHHJW-ICKFSKTQSA-N	286.219	-2.130	0	30	CAAC	
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]1[C@@H]3C=C[C@H]([C@H]21)[C@H]1C(=O)NC(=O)[C@@H]31	2015837	DRCJGCOYHLTVNR-ZUIZSQJWSA-N	272.260	-1.174	0	30	CAAC	
CN1C[C@](O)([C@H](O)[C@@H](O)[C@@H](O)CO)SC1=S	16975431	PJYWOSZGVKJXLI-LZCNBPATSA-N	269.344	-2.287	0	30	CAAC	
C[C@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O	91364295	NYPIRLYMDJMKGW-UZRKRJFESA-N	259.237	-1.196	0	30	CAAC	
O=C(O)C(=O)C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	32786094	FQHUAUMYHAJTDH-WEAIKQDOSA-N	268.218	-4.173	0	30	CAAC	
O=C(O)CCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	22054067	KTNVTDIFZTZBJY-LLHIFLOGSA-N	277.317	-1.609	0	30	CAAC	in-vitro
C[C@H](O)CN1CN(C[C@@H](C)O)CN(C[C@@H](C)O)C1	19318831	QUGSRMKLRLHUHU-UTUOFQBUSA-N	261.366	-1.079	0	30	CAAC	
COC(=O)[C@@H]1O[C@H](SCCN)[C@H](O)[C@@H](O)[C@@H]1O	255998946	RFHOUCJSGFDVLE-AJDRIWCOSA-N	267.303	-2.341	0	30	CAAC	
Nc1ncnc2c1nc1n2[C@@H]2O[C@H](C1=O)[C@@H](O)[C@H]2O	43771729	VQLOZIZHZBWZMR-GFJREVIJSA-N	263.213	-1.776	0	30	CAAC	
COc1nc(N)nc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	32298719	NVZVAEZSBCORRD-KCGFPETGSA-N	296.283	-1.366	0	30	CAAC	in-vitro
Cc1cc(O)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	953120021	YTXIGTCAQNODGD-FPYNETTCSA-N	286.280	-1.121	0	30	CAAC	
CN(C)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	5965431	NZHIQLMXOZSBEU-WCTZXXKLSA-N	272.261	-2.684	0	30	CAAC	
NCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	4096220	OBQMLSFOUZUIOB-SHUUEZRQSA-N	286.177	-3.383	0	30	CAAC	endogenous,in-man
CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1O	77271731	XXOSQKWOPXPGQY-WVTGURRWSA-N	277.317	-1.255	0	30	CAAC	in-vitro
O=S(=O)(CCO)CCCCCS(=O)(=O)CCO	95884101	FEOAVKJLBUUJIY-UHFFFAOYSA-N	288.387	-1.029	0	30	CAAC	
CNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	2244192	ISWTXTWJONWIEN-DEGSGYPDSA-N	296.287	-1.938	0	30	CAAC	
CC1(C)S[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)N[C@H]1C(=O)O	3806060	GFMBLCOHHQMUAY-QQGCVABSSA-N	281.330	-2.044	0	30	CAAC	
C[C@H](O)[C@H]1O[C@H](Nc2ccnc(=O)[nH]2)[C@](O)(F)[C@@H]1O	199120792	SAHIJEYUSDHHGL-DPWWFHJDSA-N	275.236	-1.694	0	30	CAAC	
Nc1ncnc2c1[nH]c(=O)n2[C@H]1C[C@H](O)[C@@H](CO)O1	13783914	NDWAUKFSFFRGLF-KVQBGUIXSA-N	267.245	-1.658	0	30	CAAC	in-vitro
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](N)[C@H]1O	14418140	ILDPUOKUEKVHIL-GQTRHBFLSA-N	266.261	-2.014	0	30	CAAC	in-vitro
Nc1ncnc2c1ncn2[C@H]1CO[C@@H](CO)[C@@H]1O	4774229	XLAFLMYNXDUGLH-VMHSAVOQSA-N	251.246	-1.298	0	30	CAAC	
Cn1ccnc1S[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	306121702	KENJCTIXBHPRDX-CRYJZLASSA-N	290.297	-1.596	0	30	CAAC	
CCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	79519458	RYIWDDCNJPSPRA-NZFPMDFQSA-N	250.291	-1.007	0	30	CAAC	
COC(OC)[C@H]1OC[C@@H](n2ccc(N)nc2=O)[C@@H]1O	96330653	UKNURFWUZPWEDE-YEPSODPASA-N	271.273	-1.255	0	30	CAAC	
CNc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)n1	78448294	LZCNWAXLJWBRJE-RSWFSCQZSA-N	257.246	-2.104	0	30	CAAC	
C[C@H](CCNCO)C(CO)(CO)S(=O)(=O)O	136685191	JAGIYOTYOBJNMP-SSDOTTSWSA-N	257.308	-1.837	0	30	CAAC	
N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O	2547582	OWQDWQKWSLFFFR-NTSWFWBYSA-N	276.245	-1.387	0	30	CAAC	endogenous,in-vitro
O=c1nc[nH]c2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	100005138	DPRSKJHWKNHBOW-KCGFPETGSA-N	267.241	-1.664	0	30	CAAC	
N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@H](O)[C@H]1O	575628100	ZLTAXQWRKKWROR-PPCPHDFISA-N	269.297	-1.031	0	30	CAAC	
O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O	3931735	OEWLGQKSTDZKFN-WWHASAIZSA-N	264.259	-3.839	0	30	CAAC	in-vivo
O[C@@H]1[C@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@H](O)[C@H]1O	2265352136	RWDNROPIZFGEAU-DZDPUUJWSA-N	270.281	-1.610	0	30	CAAC	
CC(C)[C@H]1CC(=O)N(C[C@]2(O)OC[C@@H](O)[C@H](O)[C@H]2O)C1	263583828	BQXYYDMHMWETRR-SNCMFLLNSA-N	289.328	-1.708	0	30	CAAC	in-vitro
Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	15205732	ZVFVTBSWJWONEI-RACFRTOFSA-N	285.252	-1.460	0	30	CAAC	
C[C@H](O)CNCCNCCNCCNC[C@@H](C)O	19366455	GKIPXBGKRKVRLA-TXEJJXNPSA-N	262.398	-1.894	0	30	CAAC	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=S)n1	14419857	RHFUOMFWUGWKKO-CCXZUQQUSA-N	259.287	-1.194	0	30	CAAC	
CC(C)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	65742701	ZVFBUGZJZNDPOS-PPRSSJNSSA-N	293.316	-2.123	0	30	CAAC	
O=C1NCC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O	102209582	BHZMHPRIYUPDCT-NKFPBIFCSA-N	263.246	-3.309	0	30	CAAC	
C[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O	65742693	UEKCFAIUNCFLEA-FIJBBSBCSA-N	251.235	-3.149	0	30	CAAC	
N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	4097156	CERZMXAJYMMUDR-YOQZMRDMSA-N	267.234	-4.049	0	30	CAAC	endogenous,in-man
CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	77292259	GLDKHCZSFYJVMF-IGORNWKESA-N	265.331	-1.317	0	30	CAAC	in-vitro
O=c1[nH]c(=O)n([C@@H]2[C@@H](CO)O[C@H](CO)[C@H]2O)cc1F	31897653	CJVOVFBFZHWDMB-WCTZXXKLSA-N	276.220	-2.670	0	30	CAAC	
O=C(N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1	17046060	VSGKVJPCJOJUBP-UYNYGYNWSA-N	283.280	-1.784	0	30	CAAC	in-vitro
O=P(O)(O)c1cc(O)c(P(=O)(O)O)cc1O	39598781	OOQKJCSMVDNOHI-UHFFFAOYSA-N	270.070	-1.296	0	30	CAAC	
O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	8551621	NBSCHQHZLSJFNQ-UKFBFLRUSA-N	260.135	-3.104	0	30	CAAC	in-vitro
C[C@@]1(F)[C@H](O)[C@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	95644801	ARKKGZQTGXJVKW-LJHRJBCISA-N	260.221	-1.485	0	30	CAAC	
CN(C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C1CCCCC1	38644564	NWATXGCIDLHPGR-WISYIIOYSA-N	291.344	-1.787	0	30	CAAC	
NC(=O)c1cc(N)cc(C(=O)NC[C@@H](O)CO)c1	95931911	FUCJOJDLLQGJAY-SECBINFHSA-N	253.258	-1.549	0	30	CAAC	
CC(N(CO)CO)(P(=O)(O)O)P(=O)(O)O	38634847	QXVJRDMNUOAUNI-UHFFFAOYSA-N	265.095	-1.783	0	30	CAAC	
Nc1ncnc2c1ncn2[C@H]1[C@@H](CO)O[C@H](CO)[C@@H]1O	211074563	SHOGVEIJZIIPFU-YGBUUZGLSA-N	281.272	-1.938	0	30	CAAC	
OCCNCCNCCNCCNCCNCCO	22591099	CKNOMPZYERDMTR-UHFFFAOYSA-N	277.413	-3.081	0	30	CAAC	
C[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O	65742692	UEKCFAIUNCFLEA-LYNCRYNASA-N	251.235	-3.149	0	30	CAAC	
CC(=O)Nc1c(N)n(C[C@@H](C)O)c(=O)n(C)c1=O	39125346	GVQXJOANPNOHTQ-RXMQYKEDSA-N	256.262	-1.532	0	30	CAAC	
NCCCC[C@H](N)C(=O)NCC(=O)NCC(=O)O	2556624	ISHNZELVUVPCHY-ZETCQYMHSA-N	260.294	-2.240	0	30	CAAC	
CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	34405769	QYBFXYKSDYOKTK-BZNPZCIMSA-N	263.290	-1.319	0	30	CAAC	in-vitro
COc1nc(N)nc2c1ccn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	34187144	NVZVAEZSBCORRD-NKIIXMILSA-N	296.283	-1.366	0	30	CAAC	
C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O	4899730	IPZQNYYAYVRKKK-FXQIFTODSA-N	257.290	-1.086	0	30	CAAC	
O=C(O)[C@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1	5191875	JEPVUMTVFPQKQE-LHUYJCHPSA-N	283.302	-3.462	0	30	CAAC	
CC(C)[C@H]1CC(=O)N(C[C@]2(O)OC[C@@H](O)[C@@H](O)[C@H]2O)C1	96030903	BQXYYDMHMWETRR-AMGFRPDHSA-N	289.328	-1.708	0	30	CAAC	in-vitro
N[C@@H]1NC(=O)[C@@H]2[C@H](CN[C@@H]3C=C[C@H](O)[C@@H]3O)CN[C@@H]2N1	2265381401	MZTNYBGYRWMFRQ-IRUUIKFCSA-N	283.332	-3.640	0	30	CAAC	
NCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	3869333	OBQMLSFOUZUIOB-XYXSHXKPSA-N	286.177	-3.383	0	30	CAAC	in-vitro
CC(=O)NCC(=O)Nc1c(N)n(C)c(=O)n(C)c1=O	39125343	GLFCLXYGTJFKIF-UHFFFAOYSA-N	269.261	-2.259	0	30	CAAC	
CO[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1cnc2c(O)nc(N)nc21	253613961	OVYNGSFVYRPRCG-HGOUYRHRSA-N	297.271	-1.620	0	30	CAAC	
Nc1cc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	5117008	JJXPEDPBLSOWRJ-MGUDNFKCSA-N	282.256	-2.082	0	30	CAAC	in-vitro
C[C@@]1(F)[C@@H](n2ccc(N)nc2=O)O[C@H](CO)[C@H]1O	28473958	NYPIRLYMDJMKGW-RWDUTDNCSA-N	259.237	-1.196	0	30	CAAC	
Nc1cncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O	13538609	PDACUKOKVHBVHJ-CCXZUQQUSA-N	295.188	-1.806	0	30	CAAC	
Cn1c(CCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C	13209734	LIPFWXYWOVZXQC-UHFFFAOYSA-N	251.246	-1.622	0	30	CAAC	
NCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	3869331	OBQMLSFOUZUIOB-RAZZTCBWSA-N	286.177	-3.383	0	30	CAAC	in-vitro
O=C(O)[C@@H]1CS[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)N1	4343217	JEPVUMTVFPQKQE-OERFOPOVSA-N	283.302	-3.462	0	30	CAAC	
O=C(O)CC(CC(=O)O)(OC[C@H](O)CO)C(=O)O	84403371	QHGNHOBXVYYHEK-RXMQYKEDSA-N	266.202	-1.871	0	30	CAAC	
O=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1	97975541	PUEDDPCUCPRQNY-XFWSIPNHSA-O	256.234	-1.716	0	30	CAAC	in-vitro
O=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1	97975540	PUEDDPCUCPRQNY-UTINFBMNSA-O	256.234	-1.716	0	30	CAAC	in-vitro
O=C1NCC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O	5847806	BHZMHPRIYUPDCT-BQWZOORQSA-N	263.246	-3.309	0	30	CAAC	in-vivo
C[C@H](NC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O	102210034	UEKCFAIUNCFLEA-MHYOJZRLSA-N	251.235	-3.149	0	30	CAAC	
Cc1cn([C@H]2[C@H](CO)O[C@@H](CO)[C@@H]2O)c(=O)[nH]c1=O	197397735	DIIAHMIWVVBGBN-JBDRJPRFSA-N	272.257	-2.501	0	30	CAAC	
O=C1OC(OC(=O)C(=O)OC2OC(=O)C(=O)O2)OC1=O	96328543	FTHRSGSENNIFEG-UHFFFAOYSA-N	290.092	-3.160	0	30	CAAC	
Cn1c(N)c(N2CCO[C@H](CO)C2)c(=O)[nH]c1=O	94267375	LUZPUYHNJDQWHR-LURJTMIESA-N	256.262	-2.147	0	30	CAAC	
C[C@H](O)[C@H](O)[C@H]1CNC2=NC(N)=NC(=O)[C@@]2(O)N1	95661187	KJKIEFUPAPPGBC-PGRQXVTRSA-N	257.250	-3.769	0	30	CAAC	endogenous,in-vitro
O=P(O)(O)OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@H]1O	1530389	BGWGXPAPYGQALX-VANKVMQKSA-N	260.135	-3.103	0	30	CAAC	endogenous,in-man
C[C@]1(F)[C@@H](O)[C@@H](CO)O[C@@H]1n1ccc(N)nc1=O	28473952	NYPIRLYMDJMKGW-CERHOOOWSA-N	259.237	-1.196	0	30	CAAC	
NCCCC[C@H](N)C(=O)OC(=O)C[C@@H](N)C(=O)O	214174259	XALQKMORMNREHN-NKWVEPMBSA-N	261.278	-1.686	0	30	CAAC	
Nc1ncnc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@@H]3O)c12	105387812	CBWPYZBRYXUWKM-SXVXDFOESA-N	267.245	-1.980	0	30	CAAC	
C[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	141960740	NBXXOOCDYRGSOJ-CXNFULCWSA-N	267.234	-3.988	0	30	CAAC	
N[C@H]1[C@H](OP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O	4096203	YMJBYRVFGYXULK-DVKNGEFBSA-N	259.151	-3.138	0	30	CAAC	in-vitro
NCCOCCOCCOCCN1C(=O)C=CC1=O	224746938	REINXGUJRJBIDS-UHFFFAOYSA-N	272.301	-1.080	0	30	CAAC	
O=C1N(CO)[C@@H](O)[C@@H](O)N1COCCS(=O)(=O)O	142103377	RMAORXQUPGOWHH-NTSWFWBYSA-N	286.262	-2.828	0	30	CAAC	
O=C(O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	4099160	DDXCFDOPXBPUJC-SAYMMRJXSA-N	268.218	-3.752	0	30	CAAC	in-vitro,metabolite
Nc1cncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O	257510111	PDACUKOKVHBVHJ-YDKYIBAVSA-N	295.188	-1.806	0	30	CAAC	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1C=O	6091151	OCMSXKMNYAHJMU-JXOAFFINSA-N	271.229	-2.751	0	30	CAAC	in-vitro
Cn1c(=O)c2c(nc(N)n2CCCC(=O)O)n(C)c1=O	87650	ZRNGYGWSMKQBCV-UHFFFAOYSA-N	281.272	-1.119	0	30	CAAC	
O=c1nc[nH]c2c([C@H]3N[C@@H](CO)[C@H](O)[C@H]3O)c[nH]c12	56834517	IWKXDMQDITUYRK-ZJRNDGRSSA-N	266.257	-2.022	0	30	CAAC	in-vivo
C[C@H]1[C@H](SOP(=O)(O)O)O[C@H](CO)[C@H](O)[C@@H]1O	6031846	URBVNGPRVHSYCK-OVHBTUCOSA-N	290.230	-1.181	0	30	CAAC	
O=C1NCC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O	65734347	BHZMHPRIYUPDCT-LGCXVIQUSA-N	263.246	-3.309	0	30	CAAC	in-vitro
Cc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	953120022	YTXIGTCAQNODGD-NAWOPXAZSA-N	286.280	-1.121	0	30	CAAC	
C[C@@H](O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	102299504	DJUZHNZMVHIRPJ-RWONEVQGSA-N	281.272	-1.592	0	30	CAAC	
O=P(O)(O)O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	25721331	HXXFSFRBOHSIMQ-KGJVWPDLSA-N	260.135	-3.104	0	30	CAAC	in-vitro
O=P(O)(O)OC[C@@H](CO)OP(=O)(O)O	5131952	IBPDKUYWDGDBQW-GSVOUGTGSA-N	252.052	-1.434	0	30	CAAC	
Nc1cc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	96327885	ROTWXLHBETVAFW-YXZULKJRSA-N	259.218	-3.270	0	30	CAAC	
Cn1cnc2c1c(=O)n(CCC(=O)O)c(=O)n2C	1604919	SCWZFIOJEFQBMD-UHFFFAOYSA-N	252.230	-1.092	0	30	CAAC	
O=c1[nH]cnc2c([C@H]3N[C@@H](CO)[C@@H](O)[C@@H]3O)c[nH]c12	26976311	IWKXDMQDITUYRK-AJGMQJJTSA-N	266.257	-2.022	0	30	CAAC	in-vivo
O[C@H]1[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1OCc1ccccc1	2265352135	RWDNROPIZFGEAU-BCFCROPCSA-N	270.281	-1.610	0	30	CAAC	
Cn1c(N)c(N2CCO[C@@H](CO)C2)c(=O)[nH]c1=O	94267376	LUZPUYHNJDQWHR-ZCFIWIBFSA-N	256.262	-2.147	0	30	CAAC	
NC(=O)c1nn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1C(N)=O	31417089	KRZNZWRVNMUIIE-BNMXECBLSA-N	287.232	-3.913	0	30	CAAC	
O=C(OCc1ccccc1)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	44608264	MYEUFSLWFIOAGY-HHHUOAJASA-N	284.264	-1.470	0	30	CAAC	
Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	5931502	IQZWKGWOBPJWMX-IOSLPCCCSA-N	281.272	-1.672	0	30	CAAC	in-vitro
NC(=O)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)C(=O)O	96030575	AOBQWGHMIKNEHI-FXVHRWMLSA-N	294.260	-4.294	0	30	CAAC	
CCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5511711	WMZPVFOBKVXTGO-CHWFTXMASA-N	279.333	-1.881	0	30	CAAC	
CC(=O)Nc1c(N)n(C[C@H](C)O)c(=O)n(C)c1=O	39125345	GVQXJOANPNOHTQ-YFKPBYRVSA-N	256.262	-1.532	0	30	CAAC	
Nc1nc2n([C@@H]3C[C@H](O)[C@H](CO)O3)[nH]cc-2c(=O)n1	138620156	VAKVIOJNTTWOHM-ACZMJKKPSA-N	267.245	-1.706	0	30	CAAC	
NCC(=O)N[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H]1O	4096219	OBQMLSFOUZUIOB-VYNVVFCLSA-N	286.177	-3.383	0	30	CAAC	
O=C(O)c1nccnc1C(=O)N1CCN(CCO)CC1	4324490	UACMXJMALJEJFD-UHFFFAOYSA-N	280.284	-1.075	0	30	CAAC	
CCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	77302088	GLDKHCZSFYJVMF-SPFKKGSWSA-N	265.331	-1.317	0	30	CAAC	in-vitro
O=C(O)CNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	33986680	QEHGETHQXBNOTO-XYXSHXKPSA-N	253.207	-4.377	0	30	CAAC	
NCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	102210346	GWNKFVGAEZHVTM-PZWNZHSQSA-N	279.333	-1.678	0	30	CAAC	
CO[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O	13517352	RZJCFLSPBDUNDH-ZOQUXTDFSA-N	257.246	-1.909	0	30	CAAC	in-vitro
CC(=O)OCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	3118446	MXOFFSRGYWYORO-UHFFFAOYSA-N	281.272	-1.065	0	30	CAAC	
O=C(N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O)c1ccccc1	575125220	VSGKVJPCJOJUBP-XPORZQOISA-N	283.280	-1.784	0	30	CAAC	
NC(=O)c1nn([C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)nc1C(N)=O	49021911	KRZNZWRVNMUIIE-WIHNOECGSA-N	287.232	-3.913	0	30	CAAC	
O=C(O)[C@@H]1CS[C@@H]([C@H](O)[C@@H](O)[C@@H](O)CO)N1	58475397	AGZXTDUDXXPCMJ-ZVPSTABDSA-N	253.276	-2.823	0	30	CAAC	
Nc1nc(=O)c2c([nH]1)NCC(C(=O)[C@H](O)CO)=N2	223498615	QHNIUIKIRXYAAW-SCSAIBSYSA-N	253.218	-2.228	0	30	CAAC	
OCC1=C[C@H](n2cnc3c2N=CNC[C@@H]3O)[C@H](O)[C@@H]1O	146793457	WJSAFKJWCOMTLH-HLFFCZDVSA-N	280.284	-1.625	0	30	CAAC	
O=C(O)CC(CC(=O)O)(OC[C@@H](O)CO)C(=O)O	84403370	QHGNHOBXVYYHEK-YFKPBYRVSA-N	266.202	-1.871	0	30	CAAC	
O=C(O)C(=O)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	32786092	FQHUAUMYHAJTDH-RAFJXUBNSA-N	268.218	-4.173	0	30	CAAC	
C[C@@H](O)[C@H]1O[C@@H](Nc2ccnc(=O)[nH]2)[C@](O)(F)[C@@H]1O	199120779	SAHIJEYUSDHHGL-KMHNAULVSA-N	275.236	-1.694	0	30	CAAC	
O=C1O[C@H]([C@H](O)CO)C(O)=C1OC[C@H](O)CO	200278813	KQWQJCDIYBPYNT-WYDQCIBASA-N	250.203	-2.596	0	30	CAAC	
C=CC(=O)NCNC(=O)CCNCCN1CCNC1=O	33638148	AZVSESGSBWESMH-UHFFFAOYSA-N	283.332	-1.633	0	30	CAAC	
Cc1cn([C@H]2[C@H](CN)O[C@@H](CO)[C@@H]2O)c(=O)[nH]c1=O	223762243	NWHQRQLTXXWEDR-JBDRJPRFSA-N	271.273	-2.535	0	30	CAAC	
Nc1nc(=O)n(CCN2C(=O)CS[C@H]2CO)cc1F	3959130	KIBYNOSVQCZDBT-QMMMGPOBSA-N	288.304	-1.142	0	30	CAAC	
OC[C@H]1O[C@H](Oc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	5934041	NEZJDVYDSZTRFS-GCHJQGSQSA-N	256.254	-1.135	0	30	CAAC	in-vitro
Nc1ncnc2ncn([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c12	105387818	CBWPYZBRYXUWKM-FCIPNVEPSA-N	267.245	-1.980	0	30	CAAC	
Nc1nc(N)c2ncn([C@H]3C[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	208039136	ZLJQBJBJBIATTP-MGVQOFIGSA-N	280.288	-1.734	0	30	CAAC	
CC(C)[C@H]1CC(=O)N(C[C@]2(O)OC[C@@H](O)[C@H](O)[C@@H]2O)C1	102210929	BQXYYDMHMWETRR-TUBUOCAGSA-N	289.328	-1.708	0	30	CAAC	in-vitro
CC(=O)[C@H](C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	223539104	XSAGLJZRFLLDJW-BNYWZGFLSA-N	278.257	-2.445	0	30	CAAC	
CN(CC(=O)O)C(P(=O)(O)O)P(=O)(O)O	33609489	HXUQIWPUXBVDGE-UHFFFAOYSA-N	263.079	-1.358	0	30	CAAC	
Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	80624527	IQZWKGWOBPJWMX-LEIICMHDSA-N	281.272	-1.672	0	30	CAAC	
O=C(O)[C@@H]1CS[C@@H]([C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)N1	96347016	JEPVUMTVFPQKQE-LXTFHKNLSA-N	283.302	-3.462	0	30	CAAC	
CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)c(=O)nc1N	32139104	QBSJDBXQJJKDOI-IBCQBUCCSA-N	273.264	-1.023	0	30	CAAC	
O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1	5192160	JEPVUMTVFPQKQE-WQJFPXAQSA-N	283.302	-3.462	0	30	CAAC	
CO[C@H]1O[C@@H]2CO[C@@](C)(C(=O)O)O[C@@H]2[C@H](O)[C@H]1O	145992959	ZDZVLEQWFATHTF-AVEBAXABSA-N	264.230	-1.704	0	30	CAAC	
NCC(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@H]1C(=O)O	247751622	SZEOBSAZWJLOGY-YIZRAAEISA-N	285.300	-2.018	0	30	CAAC	
CC[C@H](C)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	33986608	ICMIHTLTWWCGHN-JTPBWFLFSA-N	251.279	-2.663	0	30	CAAC	
CC(=O)N1CN([N+](=O)[O-])CN([N+](=O)[O-])CN([N+](=O)[O-])C1	95875902	CJYDNDLQIIGSTH-UHFFFAOYSA-N	293.196	-1.840	0	30	CAAC	
CC(=O)O[C@@H](O)[C@](O)(OC(C)=O)[C@H]1OC(=O)C(O)=C1O	2265332619	CHHDWGDKDSKDIV-FXBDTBDDSA-N	292.196	-1.627	0	30	CAAC	
CN1CCC2(CC1)C1C(=O)NC(=O)C2C(=O)NC1=O	1774020947	HXVBYRKTGCFALV-UHFFFAOYSA-N	265.269	-1.756	0	30	CAAC	
CO[C@H]1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@H](CO)[C@H]1O	13783929	OVYNGSFVYRPRCG-CRKDRTNXSA-N	297.271	-2.033	0	30	CAAC	
O=P(O)(O)O[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	198280748	YLYKAEKEKWAWLH-VZFHVOOUSA-N	256.147	-2.521	0	30	CAAC	in-vitro
COC(=O)c1cc(=O)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O2	95921567	GHWRPIWERNQUAK-BUJSFMDZSA-N	284.224	-1.959	0	30	CAAC	
C[C@H](O)CNCCNCCNCCNC[C@H](C)O	22033509	GKIPXBGKRKVRLA-RYUDHWBXSA-N	262.398	-1.894	0	30	CAAC	
O=C1O[C@@H]([C@@H](O)C(=O)O)C(=O)O[C@H]1[C@@H](O)C(=O)O	255984275	KWBYTEOPKORPPY-MMPJQOAZSA-N	264.142	-3.285	0	30	CAAC	
C[C@@]1(F)[C@@H](n2ccc(N)nc2=O)O[C@@H](CO)[C@H]1O	35855933	NYPIRLYMDJMKGW-WXKLWKFWSA-N	259.237	-1.196	0	30	CAAC	
COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1	88463121	SIXFVXJMCGPTRB-NAWOPXAZSA-N	286.280	-1.126	0	30	CAAC	
Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	80023118	UEHOMUNTZPIBIL-GFRUICAKSA-N	283.244	-2.687	0	30	CAAC	
CC(C)[C@@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O	34039965	AGGWFDNPHKLBBV-JGVFFNPUSA-N	274.321	-1.012	0	30	CAAC	
Nc1nc(=O)c2c(ccn2[C@H]2C[C@H](O)[C@@H](CO)O2)[nH]1	34164545	QEMFQUYGFKEFJC-XLPZGREQSA-N	266.257	-1.053	0	30	CAAC	
Cc1cn([C@@H]2[C@@H](CO)O[C@H](CO)[C@H]2O)c(=O)nc1O	604973080	DIIAHMIWVVBGBN-FNCVBFRFSA-N	272.257	-2.089	0	30	CAAC	
CO[C@H]1O[C@@H]2CO[C@](C)(C(=O)O)O[C@@H]2[C@H](O)[C@H]1O	145992826	ZDZVLEQWFATHTF-UUJXISRLSA-N	264.230	-1.704	0	30	CAAC	
Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)c2n1	80624520	IQZWKGWOBPJWMX-GZCUOZMLSA-N	281.272	-1.672	0	30	CAAC	
C[C@@]1(F)O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O	3775417	ZCIKXSATRITCDY-BBERBSMNSA-N	264.184	-1.388	0	30	CAAC	
NC(=O)CC[C@@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	4544977	JBFYFLXEJFQWMU-PHDIDXHHSA-N	275.261	-1.987	0	30	CAAC	endogenous,in-vitro
Cn1ccnc1S[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	22062135	KENJCTIXBHPRDX-QULHBXTKSA-N	290.297	-1.596	0	30	CAAC	
C[C@H](O)[C@H](O)[C@@H]1CNC2=NC(N)=NC(=O)[C@]2(O)N1	13526630	KJKIEFUPAPPGBC-LJRZAWCWSA-N	257.250	-3.769	0	30	CAAC	endogenous,in-man
O=C(O)c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	38956160	GAGYTXTVUMXAOC-RRKCRQDMSA-N	272.213	-2.125	0	30	CAAC	in-vitro
O=C(O)[C@H]1CS[C@@H]([C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)N1	5191868	JEPVUMTVFPQKQE-CUYQCCFGSA-N	283.302	-3.462	0	30	CAAC	
CN1C[C@](O)([C@H](O)[C@H](O)[C@@H](O)CO)SC1=S	255994531	PJYWOSZGVKJXLI-LENIQADQSA-N	269.344	-2.287	0	30	CAAC	
O=C(O)C[C@H](O[C@@H](CC(=O)O)C(=O)O)C(=O)O	2040340	CFPOJWPDQWJEMO-IMJSIDKUSA-N	250.159	-1.141	0	30	CAAC	
NC1=c2[nH]c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2=NCN1	100128717	DSYHEKHYOFJZIT-UUOKFMHZSA-N	285.260	-5.007	0	30	CAAC	
NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1=O	140260063	MNWCUETVRXKWHC-TURQNECASA-N	270.241	-2.441	0	30	CAAC	
NCC(=O)N1CCC[C@@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)O	13541445	SZEOBSAZWJLOGY-HLTSFMKQSA-N	285.300	-2.018	0	30	CAAC	
N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)O)[C@H](O)[C@@H]1O	44608624	MTDHILKWIRSIHB-VFUOTHLCSA-N	259.236	-3.428	0	30	CAAC	
CN1CN=c2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)=C1O	100115883	QCTGLUIBIHRABQ-IOSLPCCCSA-N	284.272	-3.359	0	30	CAAC	
OCC1=C[C@H](n2cnc3c2N=CNC[C@@H]3O)[C@@H](O)[C@@H]1O	13308059	WJSAFKJWCOMTLH-OINDSLJFSA-N	280.284	-1.625	0	30	CAAC	in-vitro
N=C(N)NCCNCCNCCNCCNC(=N)N	38635645	SEQPMYQQHFURIU-UHFFFAOYSA-N	273.389	-3.279	0	30	CAAC	
C[C@@H](CCNCO)C(CO)(CO)S(=O)(=O)O	136685144	JAGIYOTYOBJNMP-ZETCQYMHSA-N	257.308	-1.837	0	30	CAAC	
CC1(C)O[C@H]2[C@@H](n3cnc(C(N)=O)n3)O[C@H](CO)[C@H]2O1	34175384	GFAYNBSWGHNOGJ-IBNKKVAHSA-N	284.272	-1.213	0	30	CAAC	
O=c1ccn([C@H]2[C@@H](CO)O[C@H](CO)[C@@H]2O)c(=O)[nH]1	95949868	NRJXZPWFUZOPTM-YGBUUZGLSA-N	258.230	-2.809	0	30	CAAC	
CC(C)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O	102210054	ZVFBUGZJZNDPOS-SSSAOXCUSA-N	293.316	-2.123	0	30	CAAC	
O=C1CN(CCCCN2CC(=O)NC2=O)C(=O)N1	38647489	QVCHURCDMVHMGW-UHFFFAOYSA-N	254.246	-1.130	0	30	CAAC	
Cn1cc(-c2cc(=O)n(C)c(=O)n2C)c(=O)n(C)c1=O	137562565	DMKFMPQDFZNIEE-UHFFFAOYSA-N	278.268	-1.852	0	30	CAAC	
Cc1cn([C@H]2CO[C@H](CCO)[C@H]2O)c(=O)[nH]c1=O	96330835	RIEJGZHRRQXSSD-YIZRAAEISA-N	256.258	-1.472	0	30	CAAC	
O=C([C@H](O)[C@@H](O)C(=O)N1CCCC1)N1CCCC1	135821	VWHUHPJIJJEZFI-NXEZZACHSA-N	256.302	-1.047	0	30	CAAC	
O=c1[nH]c(=S)c(F)cn1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	115129524	WYQCVEGKYDIJJY-TYQACLPBSA-N	278.261	-1.344	0	30	CAAC	
O=c1ccn([C@H]2O[C@@H](CCF)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	21304204	CTODIORMSGGKCS-ZHPGDHFHSA-N	290.247	-2.124	0	30	CAAC	
CC(C)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)O	575232654	ZVFBUGZJZNDPOS-IMICNGSGSA-N	293.316	-2.123	0	30	CAAC	
NC[C@H](O)COC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	38646027	OASXZMKQBLHHMN-KVEIKIFDSA-N	255.267	-4.242	0	30	CAAC	
NCCCC[C@H](N)C(=O)OC(=O)C[C@H](N)C(=O)O	82226203	XALQKMORMNREHN-BQBZGAKWSA-N	261.278	-1.686	0	30	CAAC	
C[C@H](O)CNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	135642	CYEDVASDKZGDSY-YFKPBYRVSA-N	253.262	-1.247	0	30	CAAC	
O=c1ccn([C@@H]2O[C@H](CCF)[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	21304189	CTODIORMSGGKCS-JFVLHOSNSA-N	290.247	-2.124	0	30	CAAC	
O=C(O)C(=O)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	32786090	FQHUAUMYHAJTDH-HJCJESCDSA-N	268.218	-4.173	0	30	CAAC	
CCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	253489792	GLDKHCZSFYJVMF-ZJDVBMNYSA-N	265.331	-1.317	0	30	CAAC	
O=C([C@@H](O)[C@H](O)C(=O)N1CCCC1)N1CCCC1	135819	VWHUHPJIJJEZFI-UWVGGRQHSA-N	256.302	-1.047	0	30	CAAC	
Cc1cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1-n1cncn1	26653034	JPVLKWJVGSRGSQ-AEJSXWLSSA-N	293.283	-1.227	0	30	CAAC	
CC1(C)S[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)N[C@H]1C(=O)O	4370172	GFMBLCOHHQMUAY-HEIBUPTGSA-N	281.330	-2.044	0	30	CAAC	
O=C(O)CCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO	22054071	KTNVTDIFZTZBJY-FSZOTQKASA-N	277.317	-1.609	0	30	CAAC	in-vitro
O=C(O)[C@@H]1CS[C@@H]([C@@H](O)[C@H](O)[C@@H](O)CO)N1	44171251	AGZXTDUDXXPCMJ-ZYNSJIGGSA-N	253.276	-2.823	0	30	CAAC	
NCCNCCNCCNCCNCCNCCN	22591086	AQGNVWRYTKPRMR-UHFFFAOYSA-N	275.445	-3.148	0	30	CAAC	
CC(=O)Nc1nc2c([nH]c1=O)c(=O)n(C)c(=O)n2C	39125369	PGUBNJBASQBRMV-UHFFFAOYSA-N	265.229	-1.721	0	30	CAAC	
NCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	77271204	GWNKFVGAEZHVTM-LDMBFOFVSA-N	279.333	-1.678	0	30	CAAC	in-vitro
N[C@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O	4545891	OWQDWQKWSLFFFR-PHDIDXHHSA-N	276.245	-1.387	0	30	CAAC	endogenous,in-vitro
NC1=NC(=O)CN1CCCCCCN1CC(=O)N=C1N	141971202	FDLNENRFEVFHQZ-UHFFFAOYSA-N	280.332	-1.139	0	30	CAAC	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1N[C@H](C(=O)O)CS1	95921477	GUBDMLZXXIDYSG-UMNNSDMVSA-N	267.303	-2.434	0	30	CAAC	
O=C(O)[C@@H]1CCCN1C[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O	575232526	WDZMFMTVJVHSKA-IRHRITDKSA-N	277.273	-2.663	0	30	CAAC	
O=C(O)CN[C@H](O)CN(CC(=O)O)CC(=O)O	22590243	FSRYXNMJLCNZSB-RXMQYKEDSA-N	250.207	-2.550	0	30	CAAC	
N[C@@H](CSCS(=O)(=O)C[C@H](O)C(=O)O)C(=O)O	12153673	FUSRIFABMMOUAA-WHFBIAKZSA-N	287.315	-2.051	0	30	CAAC	
Nc1nc(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1CO	137116645	HMUOMFLFUUHUPE-PRJMDXOYSA-N	257.246	-2.042	0	30	CAAC	
Nc1nc2c(nc(N)n2COC(CO)CO)c(=O)[nH]1	1537503	SYAUXCCCMBAREC-UHFFFAOYSA-N	270.249	-2.389	0	30	CAAC	
NCC(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)O	2384859	SZEOBSAZWJLOGY-DJLDLDEBSA-N	285.300	-2.018	0	30	CAAC	
Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=S)n1	44608154	RHFUOMFWUGWKKO-YDKYIBAVSA-N	259.287	-1.194	0	30	CAAC	
N[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	4545890	OWQDWQKWSLFFFR-RITPCOANSA-N	276.245	-1.387	0	30	CAAC	endogenous,in-vitro
OC[C@H]1O[C@@H](n2cnc3ncncc32)[C@H](O)[C@@H]1O	5117036	TXDJXYCWUSYGSN-FDDDBJFASA-N	252.230	-1.562	0	30	CAAC	
Cc1cc(O)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	14590441	YTXIGTCAQNODGD-CKIKVBCHSA-N	286.280	-1.121	0	30	CAAC	
O=C(O)[C@@H]1CCCN1C[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O	575232529	WDZMFMTVJVHSKA-WNIYITNYSA-N	277.273	-2.663	0	30	CAAC	
NC(=O)C(=O)NNC1=CC(=O)C(=O)c2ccccc21	38174496	WJMGJIUQJLSSRN-UHFFFAOYSA-N	259.221	-1.101	0	30	CAAC	
CO[C@@H]1O[C@@H]2CO[C@@](C)(C(=O)O)O[C@@H]2[C@H](O)[C@H]1O	6067397	ZDZVLEQWFATHTF-IJWOWSJNSA-N	264.230	-1.704	0	30	CAAC	in-vivo
O=C(O)[C@H]1O[C@@H](O[SiH](CO)CO)[C@@H](O)[C@@H](O)[C@@H]1O	238790485	UUOBPFDORCMXCY-PEOQWYCYSA-N	284.293	-4.318	0	30	CAAC	
C[C@@H](O)CNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	135644	CYEDVASDKZGDSY-RXMQYKEDSA-N	253.262	-1.247	0	30	CAAC	
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1N[C@H](C(=O)O)CS1	95921628	GUBDMLZXXIDYSG-OKLSXTTOSA-N	267.303	-2.434	0	30	CAAC	
O=C(O)CCCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	2379112	KTNVTDIFZTZBJY-QSFUFRPTSA-N	277.317	-1.609	0	30	CAAC	in-vitro
C[C@H](O)[C@H](O)[C@H]1CNC2=NC(N)=NC(=O)[C@]2(O)N1	30729381	KJKIEFUPAPPGBC-XXKOCQOQSA-N	257.250	-3.769	0	30	CAAC	endogenous,in-vitro
CNC(=O)c1nc2c(nc1O)c(=O)n(C)c(=O)n2C	39125333	XSYSNEQTFQGTOB-UHFFFAOYSA-N	265.229	-1.908	0	30	CAAC	
O=c1ccn([C@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]1	95921532	FIRDBEQIJQERSE-QXRNQMCJSA-N	264.184	-1.578	0	30	CAAC	in-vitro
O=C1NCC[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O	575231249	BHZMHPRIYUPDCT-PSPSRFIOSA-N	263.246	-3.309	0	30	CAAC	
CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c21	13543161	TUGZJKMCEMAHRC-IOSLPCCCSA-N	284.272	-2.577	0	30	CAAC	
CC1(C)O[C@@H]2[C@@H](CO)O[C@@H](n3cnc(C(N)=O)n3)[C@@H]2O1	97975108	GFAYNBSWGHNOGJ-DAGMQNCNSA-N	284.272	-1.213	0	30	CAAC	
CC(=O)O[C@H](O)[C@@](O)(OC(C)=O)[C@H]1OC(=O)C(O)=C1O	100056773	CHHDWGDKDSKDIV-HGNGGELXSA-N	292.196	-1.627	0	30	CAAC	
O=P(O)(O)O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	1529643	HXXFSFRBOHSIMQ-SXUWKVJYSA-N	260.135	-3.104	0	30	CAAC	in-vitro
O=C(O)[C@H](CS)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	33995935	CRUSWOCJZFSQPD-CXNFULCWSA-N	299.301	-4.079	0	30	CAAC	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl	16953158	LOFVQBRIYOQFDZ-MNCSTQPFSA-N	277.664	-1.910	0	30	CAAC	in-vitro
CC[C@@H](C)NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	33986607	ICMIHTLTWWCGHN-GOFVFXDOSA-N	251.279	-2.663	0	30	CAAC	
C[C@]1(F)[C@@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O	202095431	ARKKGZQTGXJVKW-FDDSLVSWSA-N	260.221	-1.485	0	30	CAAC	
Nc1ncnc2c1ncn2[C@@H]1[C@@H](CO)O[C@H](CO)[C@H]1O	223483142	SHOGVEIJZIIPFU-SQEXRHODSA-N	281.272	-1.938	0	30	CAAC	
C#C[C@@]1(O)[C@@H](n2ccc3c(N)ncnc32)O[C@@H](CO)[C@H]1O	141581182	NKRAIOQPSBRMOV-FQPOAREZSA-N	290.279	-1.372	0	30	CAAC	
O=C(O)[C@@H](O)[C@@H]1OC(=O)[C@H]([C@@H](O)C(=O)O)OC1=O	255984276	KWBYTEOPKORPPY-YCAKELIYSA-N	264.142	-3.285	0	30	CAAC	
O=c1ccn([C@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)[nH]1	65740709	FIRDBEQIJQERSE-PIYBLCFFSA-N	264.184	-1.578	0	30	CAAC	in-vitro
NC[C@@H](O)[C@H](O)[C@H](O)c1cnn(-c2ccccc2)n1	4207052	RFLWNLAGEPXFTL-UTUOFQBUSA-N	264.285	-1.019	0	30	CAAC	
Nc1cncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O	4096090	PDACUKOKVHBVHJ-XVFCMESISA-N	295.188	-1.806	0	30	CAAC	endogenous,in-man
O=C1N(COCCS(=O)(=O)O)[C@@H](O)[C@@H](O)N1CO	142104023	RMAORXQUPGOWHH-RITPCOANSA-N	286.262	-2.828	0	30	CAAC	
NC[C@@H](O)COC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	38646023	OASXZMKQBLHHMN-SYHAXYEDSA-N	255.267	-4.242	0	30	CAAC	
C[C@H](O)CN1CN(C[C@H](C)O)CN(C[C@@H](C)O)C1	19321380	QUGSRMKLRLHUHU-SDDRHHMPSA-N	261.366	-1.079	0	30	CAAC	
O[C@@H]1[C@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	2265352138	RWDNROPIZFGEAU-XALSLBCYSA-N	270.281	-1.610	0	30	CAAC	
CC(C)[C@H](NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	6182900	ARPJJMSZXXSGRQ-QKCLAQEOSA-N	295.288	-3.352	0	30	CAAC	
O=C(CCCO)NCCNCCNC(=O)CCCO	5112891	VXSQUWDOJDCHLX-UHFFFAOYSA-N	275.349	-1.647	0	30	CAAC	
O=C(O)C[C@@H](O[C@H](CC(=O)O)C(=O)O)C(=O)O	2040343	CFPOJWPDQWJEMO-QWWZWVQMSA-N	250.159	-1.141	0	30	CAAC	
CO[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21	66155294	FPUGCISOLXNPPC-ICQCTTRCSA-N	281.272	-1.326	0	30	CAAC	
O=C(OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	59528790	IMLGFCBIORERST-SQOUGZDYSA-N	276.134	-3.942	0	30	CAAC	in-vitro
Cn1ccnc1S[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O	22062141	KENJCTIXBHPRDX-SDBNBOCMSA-N	290.297	-1.596	0	30	CAAC	
CC[C@H](C)N(C)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	38644571	BRWJJCMXKXHBHJ-LOLPMWEVSA-N	265.306	-2.321	0	30	CAAC	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1CO	44062832	NFEXJLMYXXIWPI-JXOAFFINSA-N	273.245	-3.071	0	30	CAAC	
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2cnc(N)nc21	43771677	UQKXGJSZRSHLBF-FDDDBJFASA-N	281.272	-1.326	0	30	CAAC	
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1N[C@H](C(=O)O)CS1	299803294	GUBDMLZXXIDYSG-RVVFJPCRSA-N	267.303	-2.434	0	30	CAAC	
COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1	3155559	OYBCNAPVAXUGLB-IUCAKERBSA-N	280.284	-1.111	0	30	CAAC	
O=C1CN(CCNCCN2CC(=O)NC2=O)C(=O)N1	38647621	UIGBTEFXCZEEJA-UHFFFAOYSA-N	269.261	-2.320	0	30	CAAC	
O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1	95921559	RRZLIYOEGIYOQP-YIQYQHPQSA-N	299.235	-1.869	0	30	CAAC	
CC1(C)O[C@H]2[C@H](O)[C@@](O)(COS(N)(=O)=O)OC[C@H]2O1	22056138	VQFMBYSMXMIARD-JAGXHNFQSA-N	299.301	-2.194	0	30	CAAC	in-vitro
Nc1ncnc2c1[nH]c(=O)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17376093	UEHOMUNTZPIBIL-FJFJXFQQSA-N	283.244	-2.687	0	30	CAAC	
Cc1cn([C@@H]2[C@@H](O)CO[C@@H]2CCO)c(=O)[nH]c1=O	144193242	GYFYSNBWDSZAFM-DJLDLDEBSA-N	256.258	-1.472	0	30	CAAC	
Cn1cc(B(O)OC(C)(C)C(C)(C)O)c(=O)n(C)c1=O	299803557	YBWRUUBFHXVVCU-UHFFFAOYSA-N	284.121	-1.662	0	30	CAAC	
O=C([C@@H](O)[C@@H](O)C(=O)N1CCCC1)N1CCCC1	13464278	VWHUHPJIJJEZFI-AOOOYVTPSA-N	256.302	-1.047	0	30	CAAC	
NCCCCCC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O	88285876	GVOQBSHXFHXTAO-RGHQJQCBSA-N	292.332	-2.578	0	30	CAAC	
O=C[C@H](NOS(=O)(=O)O)[C@@H](O)[C@@H](O)[C@H](O)CO	141571154	HGMNDIKAVQVQCP-KCDKBNATSA-N	275.235	-4.047	0	30	CAAC	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1CCF	6090949	QURQCEKLDQAQFI-DJLDLDEBSA-N	274.248	-1.311	0	30	CAAC	in-vitro
O=c1[nH]cnc2c1ncn2O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	13549591	GJOGIVZVTKVBBZ-KMPDEGCQSA-N	284.228	-3.013	0	30	CAAC	
Nc1nc(=O)n2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1	34081187	ZQUTYCUKRGSIGL-DBRKOABJSA-N	283.244	-2.915	0	30	CAAC	in-vitro
Nc1nc2n([C@@H]3C[C@@H](O)[C@H](CO)O3)[nH]cc-2c(=O)n1	138620393	VAKVIOJNTTWOHM-VQVTYTSYSA-N	267.245	-1.706	0	30	CAAC	
O=C(O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1	32790927	PUEDDPCUCPRQNY-DOLQZWNJSA-O	256.234	-1.716	0	30	CAAC	in-vitro
Cn1ccnc1S[C@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	306121703	KENJCTIXBHPRDX-HRLNEBMISA-N	290.297	-1.596	0	30	CAAC	
CCS[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	102209721	GLDKHCZSFYJVMF-MBGOZMDMSA-N	265.331	-1.317	0	30	CAAC	
C/C=C/c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	5132915	VAALWQXPFZVPFE-BUHFYHPRSA-N	284.268	-1.819	0	30	CAAC	
N[C@H]1[C@@H](OCc2ccccc2)O[C@@H](CO)[C@H](O)[C@@H]1O	65734564	ZLTAXQWRKKWROR-OFTGVCEQSA-N	269.297	-1.031	0	30	CAAC	in-vitro
O=C(O)CCOC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	223766481	ZKBWSVFPMSRFJE-HSLWUYEYSA-N	254.235	-3.086	0	30	CAAC	
COC(=O)CNC(=O)CNC(=O)CNC(=O)C(F)(F)F	32182396	JRPDARCFVAMKNG-UHFFFAOYSA-N	299.205	-1.930	0	30	CAAC	
Nc1ncnc2c1ncn2[C@H]1[C@H](CO)O[C@@H](CO)[C@@H]1O	197397704	SHOGVEIJZIIPFU-XRRXOLGASA-N	281.272	-1.938	0	30	CAAC	
NCCNCCNCCNCCN1C(=O)CCC1=O	22590268	ZPKFXRHWTIVUCU-UHFFFAOYSA-N	271.365	-2.137	0	30	CAAC	
CC(=O)[C@@H](C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	223539159	XSAGLJZRFLLDJW-HEUYHNQISA-N	278.257	-2.445	0	30	CAAC	
COC(=O)[C@H](O)[C@H](O)Cn1cnc2c(N)ncnc21	5141053	DQSWNDKQONYEFS-IYSWYEEDSA-N	267.245	-1.697	0	30	CAAC	
CC(C)[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)O	1579827	DAQIJMOLTMGJLO-YUMQZZPRSA-N	273.337	-1.198	0	30	CAAC	endogenous,in-vitro
C[C@@H](O)COC(=O)/C=C/C(=O)NCCN1CCNC1=O	38645874	VQCIYHSUYUBOTB-GKQMSVHHSA-N	285.300	-1.392	0	30	CAAC	
Nc1ccccc1NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	38646941	GAJMSPIFEDMQCT-CHWFTXMASA-N	286.284	-2.357	0	30	CAAC	
NC(=O)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)O	96030574	AOBQWGHMIKNEHI-SEFZCYPISA-N	294.260	-4.294	0	30	CAAC	
O=c1[nH]cnc2c([C@H]3N[C@@H](CO)[C@@H](O)[C@H]3O)c[nH]c12	40443221	IWKXDMQDITUYRK-MMBFECLISA-N	266.257	-2.022	0	30	CAAC	in-vivo
OC1(O)C(O)(O)C(O)(O)C(O)(O)C(O)(O)C1(O)O	5368658	MZIPHGCOJCDHPI-UHFFFAOYSA-N	276.150	-7.915	0	30	CAAC	
C[C@H](NC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)O	575232476	UEKCFAIUNCFLEA-OLZYGLLZSA-N	251.235	-3.149	0	30	CAAC	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(Cl)c1=O	6069527	CVBHYWAQQKKDRC-XLPZGREQSA-N	276.676	-1.039	0	30	CAAC	
CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	1579769	LZCNWAXLJWBRJE-BUJSFMDZSA-N	257.246	-2.104	0	30	CAAC	
O=C(CC(=O)N(CCO)CCO)N(CCO)CCO	33605244	OBMJJTQPNCMCGX-UHFFFAOYSA-N	278.305	-2.997	0	30	CAAC	
NC(=O)CCNS(=O)(=O)c1c[nH]c(C(=O)O)c1	36747203	OLWZQZUBXQXSLD-UHFFFAOYSA-N	261.259	-1.133	0	30	CAAC	
O=C(O[C@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1cccnc1	96328520	RRZLIYOEGIYOQP-QDUYUBIDSA-N	299.235	-1.869	0	30	CAAC	
NC(=O)CC[C@H](NC(=O)CC[C@@H](N)C(=O)O)C(=O)O	4544975	JBFYFLXEJFQWMU-RITPCOANSA-N	275.261	-1.987	0	30	CAAC	endogenous,in-vitro
O=c1[nH]ncc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnn12	256695441	MMCRBBQREHHIHU-BGZDPUMWSA-N	268.229	-2.428	0	30	CAAC	
Cc1occc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	223709390	NOMANWBOYYXDOA-KAMPLNKDSA-N	260.242	-1.233	0	30	CAAC	
CC(=O)NC(=O)C(C)(OC(C)=O)C(=O)NC(C)=O	33605372	VXVZLUGHWLVUEA-UHFFFAOYSA-N	258.230	-1.366	0	30	CAAC	
Nc1ccccc1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	17375751	ZVFVTBSWJWONEI-UWKFXHKCSA-N	285.252	-1.460	0	30	CAAC	
CCN(CC)C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	38644575	CRNAKAZKZNTHPQ-LURQLKTLSA-N	251.279	-2.709	0	30	CAAC	
Nc1ccn([C@@H]2O[C@H]([C@@H]3C=CO3)[C@@H](O)[C@H]2O)c(=O)n1	59577076	FGMRWWAXXLDTKL-LSFGRMBMSA-N	267.241	-1.643	0	30	CAAC	
O=C(N[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O[C@H]1O)c1ccccc1	247881336	VSGKVJPCJOJUBP-OOTJXSFTSA-N	283.280	-1.784	0	30	CAAC	
OC[C@H]1O[C@H](Oc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@@H]1O	72176751	BJRNKVDFDLYUGJ-JCIQBVFBSA-N	272.253	-1.429	0	30	CAAC	
Cc1cn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2F)c(=O)[nH]c1=O	21999982	GBBJCSTXCAQSSJ-JAGXHNFQSA-N	260.221	-1.566	0	30	CAAC	in-vitro
N[C@@H](CCC(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)O	2122980	JTJZAUVWVBUZAU-WHFBIAKZSA-N	262.218	-1.777	0	30	CAAC	endogenous,in-man