smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=C1C[C@H](O)[C@H](O)[C@]2(C)CC[C@H]([C@H](C)C(=O)O)C[C@@H]12	2356420212	SBWBWLKTRRBWNG-XTXFXJEVSA-N	268.353	1.811	30	1	CDEF	
CCC1=C2C[C@]3(C)[C@H](C)[C@H](O)C[C@@H]4O[C@]43C[C@H]2OC1=O	2356423422	YUAHUHWACOPKKP-ZMKXGDFYSA-N	278.348	1.957	30	1	CDEF	
O=C(O)c1csc(-c2nc3c([nH]2)C(=O)C=CC3=O)n1	26838984	JSYUNPJPJSTDRZ-UHFFFAOYSA-N	275.245	1.167	30	1	CDEF	
CC/C(=C\C(CNC(C)=O)=N\O)[C@H](CC)[N+](=O)[O-]	27209026	TXGHPUOXNPVOJR-XUKSPVKDSA-N	257.290	1.344	30	1	CDEF	
COC1=CC(=O)c2c(c(COC(C)=O)c3n2CCC3)C1=O	27214711	WEZJOUFZERRVIS-UHFFFAOYSA-N	289.287	1.407	30	1	CDEF	
C[C@@H]1CCC2=C(CO)C(=O)C[C@@H]3[C@H]([C@@H]21)[C@@]3(C)CO	2356674105	VLGRNQGKSPLWPJ-GNWSSZPXSA-N	250.338	1.539	30	1	CDEF	
CN(C)C(=O)C[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26990026	QIKOWVRMOCHMLP-DOMZBBRYSA-N	288.347	1.652	30	1	CDEF	
CC(C)(O)CCNC1=CC(=O)c2ccccc2C1=O	1911572643	CKUWHJIHAKXPMJ-UHFFFAOYSA-N	259.305	1.700	30	1	CDEF	
CNc1nc(NC2(C#N)CCCCC2)nc(-n2cccn2)n1	96924111	AEKJLTZHFXMSBO-UHFFFAOYSA-N	298.354	1.737	30	1	CDEF	
COc1ccc(CNc2nc(C#N)cnc2C#N)cc1	95597133	QWUHTTCWLVCVKQ-UHFFFAOYSA-N	265.276	1.841	30	1	CDEF	
CC(=O)NCc1ccc(-c2nc(N=C(N)N)sc2C)o1	13605956	XFJJAMICANKBJA-UHFFFAOYSA-N	293.352	1.253	30	1	CDEF	
C#Cc1ccc([C@H]2CCN(C)C[C@H]2C(=O)OC)cc1	13806649	WDZZOOWETOTPBN-HUUCEWRRSA-N	257.333	1.876	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]1(O)C=CC(=O)[C@]21C	14500879	LLQCRTZROWMVOL-NBFMFIKLSA-N	262.305	1.390	30	3	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@@H]12	14500945	ZVLOPMNVFLSSAA-KWUBQOHGSA-N	262.305	1.246	30	1	CDEF	in-vitro
C[C@H](/N=C(\NC#N)Nc1ccc(N)[n+]([O-])c1)C(C)(C)C	13600715	BMXQJFMYVFWOGF-VIFPVBQESA-N	276.344	1.175	30	1	CDEF	
C=CCOC1=C(OC(C)=O)[C@H]([C@H]2COC(C)(C)O2)OC1=O	1646907	NYGOHPXXZJYJOK-ZJUUUORDSA-N	298.291	1.041	30	1	CDEF	
C[C@H](CC=O)Nc1nn2c(=O)c3ccccc3nc2s1	1862813	GBRQTLLEKUOFPZ-MRVPVSSYSA-N	288.332	1.694	30	1	CDEF	
COc1nc(C)nc(NCc2cccnc2)c1C#N	27899103	JPMSBFRJIYBHAG-UHFFFAOYSA-N	255.281	1.672	30	1	CDEF	
C(#Cc1ccc2c(c1)OCO2)CO/N=C1\CN2CC[C@H]1C2	27711246	NUMGMQXKLUXKEF-CQQXOOPHSA-N	284.315	1.475	30	1	CDEF	
O/N=C/c1ccc[n+](C/C=C\C[n+]2cccc(/C=N/O)c2)c1	28902451	IDKFNHOIFZEXMO-OJJBGVPVSA-P	298.346	1.134	30	1	CDEF	
C=C1[C@H](O)[C@H](O)CC(C)(C)[C@]12CC=C(CO)CC2	2356335939	HLOIDCWKBJKBMD-IPYPFGDCSA-N	252.354	1.783	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@@H]21	28537289	NGPDZEACIWDCKX-JRNUYWEUSA-N	264.321	1.470	30	1	CDEF	
O=C(C=C1C=CC(=O)O1)COC(=O)c1ccccc1	2356606493	RMGZBKKDFZICCQ-UHFFFAOYSA-N	258.229	1.409	30	1	CDEF	
CC1(C)C[C@@]1(C#N)NC(=O)[C@@H](N)Cc1cccs1	49112345	STGNLSGQGNWRDX-GWCFXTLKSA-N	263.366	1.426	30	1	CDEF	
COc1ccccc1NC(=O)N[C@@H](CC(C)C)C(=O)NO	95586994	XWQCVUORBFXWIH-NSHDSACASA-N	295.339	1.737	30	1	CDEF	
C=C[C@]12C[C@H]3OC(=O)C(=C)[C@H]3[C@H](O[C@@H]1O)[C@@H]2C(=C)C	238775767	MZDXESUCKAIEEF-BBEFNTSISA-N	262.305	1.570	30	1	CDEF	
C=CCN=c1scc(C)n1N/C=C1/C=CC(=O)C(O)=C1	263591960	NQCXAMOPCVNEMN-VXMQHADHSA-N	289.360	1.953	30	3	CDEF	
CC1(C)[C@@H]2C[C@]3([C@@H](O)C=C2C(=O)O)[C@@H](C=O)CC[C@@H]13	14496581	YTNAFGWXWZTUCM-SCGWIAOYSA-N	264.321	1.630	30	1	CDEF	
C[C@H]1CC(=O)[C@@H]2[C@H]1C[C@@]1(O)C(=O)C[C@]2(C)[C@@]1(C)C=O	203454391	BAVVLAFUQDYDDC-WRGAAFTDSA-N	264.321	1.147	30	1	CDEF	
CC1=NN(c2ccccc2)C(=O)/C1=N\Nc1nncs1	103195594	WBHVCFQRTRHAOM-UVTDQMKNSA-N	286.320	1.729	30	1	CDEF	
C=C1CO[C@]2(OC)C=C3C=CC(=O)[C@H](C)[C@@]3(C)C[C@@]12O	2356455762	HKZPSJMPWWKZDM-AEAUEXCSSA-N	276.332	1.758	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@@H]1CC(=O)[C@]1(CO)O[C@]12CO	2356461926	ZFWWIQRHKISGLW-RABLLNBGSA-N	268.353	1.284	30	1	CDEF	
CCCC=C[C@@H]1C=CC(=O)[C@H](O)[C@H]1C(=O)[C@@H](C)O	2356577574	IEIDOBRKKCUFLS-FTUHBYGFSA-N	252.310	1.025	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]13O[C@@H]1C[C@@H](O)[C@@]23C	2356658478	TZWAFSAXUHHSKV-YCTWAHSDSA-N	266.337	1.503	30	1	CDEF	
C#C[C@@H]1C=C[C@H](Oc2ccc(OC)cc2)[C@@H](CO)O1	36381690	YQWRMVPHAIGTHC-BYCMXARLSA-N	260.289	1.392	30	1	CDEF	
CO[C@@]12C[C@@H]3C=CC(=O)[C@H](C)[C@@]3(C)CC1=C(C)C(=O)N2	85888756	WVEFQNOWFOGYOJ-QMMBQJITSA-N	275.348	1.967	30	1	CDEF	biogenic,in-vitro
C=CC1([C@H](N)C(=O)N2[C@@H](C#N)C[C@H]3C[C@H]32)CCCC1	148939899	XRSXFIGDFPLGOG-UMSGYPCISA-N	259.353	1.573	30	1	CDEF	
COc1cccc(NC2=CC(=O)c3ncncc3C2=O)c1	1772583762	IGZZQBBQIPQCDM-UHFFFAOYSA-N	281.271	1.860	30	1	CDEF	
C=CC[C@H]1NS(=O)(=O)OC[C@H]1Cc1ccccc1	12466313	SAKNGEBUOGYFFY-CHWSQXEVSA-N	267.350	1.655	30	3	CDEF	
CC=CC=C[C@@H]1CC2=C[C@H](O)[C@@](C)(O)C(=O)C2=CO1	2356429167	MQQXGFIISQUUJF-OSAQELSMSA-N	262.305	1.413	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@@H]1CC(=O)[C@]1(CO)O[C@@]12CO	2356461924	ZFWWIQRHKISGLW-QPKOPYBWSA-N	268.353	1.284	30	1	CDEF	
CN(C)CCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O	1911574910	DUEZFYQJOXIRQP-UHFFFAOYSA-N	295.342	1.976	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCNC[C@H]1C#N)O2	587399423	IUBZHVPVVWIICQ-MEBBXXQBSA-N	271.320	1.414	30	1	CDEF	
N#Cc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl	1772641970	LEJTWJZGMMVIOQ-UHFFFAOYSA-N	266.640	1.594	30	1	CDEF	
CCCCC#C[C@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1	13782942	QDENTLMYBDGBCI-HRCADAONSA-N	294.347	1.998	30	1	CDEF	
CC1(C)OC2=C(C[C@H]1O)C(=O)c1ccccc1C2=O	14686369	ZWWVIPQQWSJFHS-LLVKDONJSA-N	258.273	1.880	30	1	CDEF	biogenic,in-vitro
CC1=C[C@]2(CC1=O)[C@H](CO)CC[C@H](C(C)(C)O)[C@H]2O	2356326745	YYZWBXPTQXUTFC-MEDZGJRSSA-N	268.353	1.042	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@H]1C(=O)C=C1COC(=O)[C@@]12O	2356463754	LGVCGEBNSHQLLO-GLQYFDAESA-N	264.321	1.616	30	1	CDEF	
COc1ncc(C#CC(=O)c2ccccc2)c(OC)n1	1654727	BCMQVURTUKNVHU-UHFFFAOYSA-N	268.272	1.728	30	1	CDEF	
CCNC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])o1	29127545	UVTGJIVQBYEWTG-CTTHXGCLSA-N	268.298	1.671	30	1	CDEF	
N#Cc1cncn(-c2nc3ccccc3s2)c1=O	45285596	LMORKNQYUAWJBJ-UHFFFAOYSA-N	254.274	1.714	30	1	CDEF	
C=CCNC(=S)n1ncc2ccc(Cl)cc2c1=O	587655008	RNYNCOICQPXKIE-UHFFFAOYSA-N	279.752	1.959	30	1	CDEF	
COc1ncc(F)cc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	587176664	ZMKFUZODUKJHPX-UHFFFAOYSA-N	295.237	1.306	30	1	CDEF	
CCCCCCCn1cc(C(=O)N2CCN(C)CC2)nn1	1772605527	LLZOGCIPGQFBET-UHFFFAOYSA-N	293.415	1.636	30	1	CDEF	
Cc1c(/C=N/Nc2ccc(Cl)cc2)no[n+]1[O-]	6520615	WBLDMVROIKIDRV-WUXMJOGZSA-N	252.661	1.716	30	1	CDEF	
CN1C(=O)N(C)[C@H]2NC(=O)N(/N=C/C=C/c3ccccc3)[C@@H]21	1857643375	JVDDFCFRSFJJSE-QILQJPDUSA-N	299.334	1.360	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC=C(CO)C[C@@H](O)[C@@H]12	2356475693	MNNRTPWGLCQIFY-ICGCDAGXSA-N	264.321	1.350	30	1	CDEF	
Cc1ccsc1C(=O)N1CC[C@]1(C)C(=O)NCCC#N	61908362	ILBLEVGXCVPSOV-CQSZACIVSA-N	291.376	1.691	30	3	CDEF	
C=C1CCC=C(CO)C[C@H](O)[C@@H](C(C)C)[C@@H](O)C1=O	2356661686	LVMHUPDGCICBDF-GZBFAFLISA-N	268.353	1.208	30	1	CDEF	
CC1=CC(=O)[C@H](O)[C@H](CO)[C@@H]2CC(C)(C)[C@H]2CC1	2356671220	RCNNSAWFPVOGAA-KZVDOYCCSA-N	252.354	1.927	30	1	CDEF	
COc1cc2ccccc2cc1CC1=NO[S@](=O)N1	34347639	DQEGBYIXHLYGMW-LJQANCHMSA-N	276.317	1.903	30	1	CDEF	
COc1ccc(-c2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc1	40913821	LZJVVKXGQAMRLH-UHFFFAOYSA-N	293.282	1.654	30	1	CDEF	
C#CCCCCO[C@H]1OC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@H]12	84714279	HXWULSVCSQUCRV-MOWSAHLDSA-N	250.294	1.483	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H]2C[C@H](O)C(C)=C[C@@H]12	238777340	YMCUJJNBPMHFGO-JHZZJYKESA-N	280.364	1.820	30	1	CDEF	
O=[N+]([O-])c1ccc(C#Cc2nnn3c2CCC3)cc1	96908060	YPZDRZIMAPDPLC-UHFFFAOYSA-N	254.249	1.532	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12	238741970	MLHSIXXJEGVNMU-IOOSMSJASA-N	264.321	1.423	30	1	CDEF	
CC(=O)/C=C\c1coc2cc(O)c(O)c(C(=O)O)c2c1=O	238774317	GBELALWYKXWUTF-IHWYPQMZSA-N	290.227	1.505	30	1	CDEF	
N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)[C@]12CCC[C@H](C(F)(F)F)C2	254096236	QCJGSFGIQVZCKD-UOKLYIGXSA-N	299.252	1.661	30	3	CDEF	
COC(C[C@H]1O[C@H]1[C@H](O)[C@H](C)OCc1ccccc1)OC	13879083	SUCMYWUMZFCVRZ-KSZJFAHPSA-N	296.363	1.729	30	3	CDEF	
C/C(=N\OC[C@H](O)CNC(C)(C)C)c1ccc(N)cc1	169325859	HGBBSFYNGWUXFJ-XWAFYUISSA-N	279.384	1.758	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)[C@](C)(O)[C@H]3C=C12	2356353091	HVINNDCIJNSDHR-ITDIGPHOSA-N	260.289	1.455	30	1	CDEF	
CCOC(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26580272	SHIQGSQNHQOUPD-OLZOCXBDSA-N	290.319	1.877	30	1	CDEF	
C/C(=N\NC(=S)N1CCNCC1)c1ccc(Cl)cc1	103199270	NNZHAZLZCSHOEX-MHWRWJLKSA-N	296.827	1.844	30	1	CDEF	
CN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-]	102141424	QDUFZQAVFCKSPU-JLHYYAGUSA-N	269.692	1.030	30	1	CDEF	
O=C(O)[C@H]1Cc2cc(F)ccc2CN1C(=O)CCS	28259480	OVBUTJNPMYDFJE-LLVKDONJSA-N	283.324	1.484	30	1	CDEF	
CC1=NN(c2ccc(C)cc2)C(=O)[C@@H]1C=NCCO	2356811284	BMQDCQRDTBOYRF-CYBMUJFWSA-N	259.309	1.397	30	1	CDEF	
CSCCCCC/C(=N/O)SC[C@@H](N)C(=O)O	62238479	ZCCQXWKOMFKYNA-BNAPCTMISA-N	280.415	1.843	30	1	CDEF	in-vitro
CCn1cnc2c(NCc3cccnc3)nc(C#N)nc21	36380499	JENXKZLITWPOCH-UHFFFAOYSA-N	279.307	1.725	30	3	CDEF	
Cc1ccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1	95562689	CBAYKXZXONVVTA-ZDUSSCGKSA-N	293.367	1.714	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(COC(C)=CC1=O)[C@@H](C2)C3=O	587455944	RFSZCHJADYEZPC-ZBEGNZNMSA-N	286.283	1.685	30	1	CDEF	
N#CCNC(=O)C1(NC(=O)c2ccccc2)CCCCC1	28568992	CSOZFSBRJJRGIA-UHFFFAOYSA-N	285.347	1.759	30	1	CDEF	in-vivo
CC#CC#CC#CC#CC=C[C@@H](O)COC(C)(C)C	2356462985	LOKWUWRKBRCVCW-MRXNPFEDSA-N	254.329	1.752	30	1	CDEF	
COc1ccc2c(c1)CN[C@H](C(=O)N1CCC[C@H]1C#N)C2	28393856	GLOOONPUAUYPHG-ZFWWWQNUSA-N	285.347	1.224	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(C(=O)C[C@H](C)O)=CC[C@H]12	2356774712	CZMFDZNSEYDGKS-ONVGCPIPSA-N	264.321	1.781	30	1	CDEF	
CC(C)=CC[C@]1(O)C(=O)C(C(=O)CC(C)C)=C(O)[C@@H]1O	32215655	QSHUUGSBRMSXKV-GJZGRUSLSA-N	282.336	1.445	30	1	CDEF	endogenous,in-man
Cc1ccc2n(C)c(-c3ccc(/C(N)=N\O)cc3)c[n+]2c1	139698820	NZGKFRJLRNHEKN-UHFFFAOYSA-O	281.339	1.834	30	1	CDEF	
COC(=O)C#C[C@@H](O/C=C/C(=O)OC)C(C)(C)C	49069412	GLIULNJTXUROMD-AAXQSMANSA-N	254.282	1.281	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC(=O)C(C)=C1C(=O)C=C(C)[C@H]12	238763227	IVUKXKOGSTXZPY-MRCXROJRSA-N	258.273	1.519	30	1	CDEF	
CC#CC#C/C=C1\O[C@]2(CCCO2)C[C@H]1OC(C)=O	238778255	KJCLIZWIRSAGDL-CDWBCPPQSA-N	260.289	1.756	30	1	CDEF	
NS(=O)(=O)c1cccc2nc(C#Cc3ccccc3)[nH]c12	587952970	CLQOBOLHSSNLAN-UHFFFAOYSA-N	297.339	1.610	30	1	CDEF	
CC1(C)C[C@@H]2C3=C(CO)C(=O)C[C@]3(C)[C@@H](O)[C@@H]2C1	2356324352	QJAIMGJBAMBCNO-YPSFTXJRSA-N	250.338	1.681	30	1	CDEF	
COC1=CC(=O)[C@@H]2[C@H]3COc4ccccc4[C@H]3[C@H]2C1=O	6385295	YTIXKXBJSQXELS-FESTWEEDSA-N	270.284	1.707	30	1	CDEF	
C=C1C(=O)C[C@@H]2C(=O)[C@](C)(O)CC/C=C(\C)C(=O)C[C@@H]12	102979802	NGDGGQBNWUIJEF-LGNQJRFVSA-N	276.332	1.767	30	1	CDEF	
CC1=CC(=O)[C@@H](O)[C@H](C)[C@]12CC[C@H]([C@@](C)(O)CO)C2	100826368	DQOOWVDEQWNBKX-SIGLWIIPSA-N	268.353	1.042	30	1	CDEF	endogenous,in-man
C#Cc1ccccc1-n1nnn(-c2ccccc2)c1=O	53230603	IQODHVMYUMBXOY-UHFFFAOYSA-N	262.272	1.400	30	1	CDEF	
N#C[C@@H]1CS[C@H]2C[C@](N)(Cc3ccccc3)C(=O)N21	53119579	WAKHVOLEKCORAG-MBNYWOFBSA-N	273.361	1.124	30	1	CDEF	
CC[C@](C)(C(=O)CCO)C1=CC(=O)[C@@H](C)[C@H](C)O1	2356721992	VLRFDSXMCYGPAS-PKFCDNJMSA-N	254.326	1.862	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CCC(C)=C[C@@H](O)[C@H]12	2356738659	YMNZWKHEJQGPIA-SYQHCUMBSA-N	264.321	1.492	30	1	CDEF	
O=C(C=Cc1cc(O)cc(O)c1)[C@@H]1CC(O)=COC1=O	2356768660	QTRTXOAPDVHYMO-LBPRGKRZSA-N	276.244	1.643	30	1	CDEF	
N#C/C(=N\OC(=O)N1CCOCC1)c1ccccc1	34799711	GBCXKVPUVIXEDZ-NTCAYCPXSA-N	259.265	1.383	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C[C@@H](CO)[C@@H]12	85890392	SIBHJEGWJJXSGB-NUZBWSBOSA-N	262.305	1.392	30	1	CDEF	
C[C@@H]1C[C@H]2C(=O)C(O)=C3C=CC[N+]4([O-])CCC[C@@]2(O)[C@]34C1	238761015	OVHZWUVIORDGSD-AYXBHCITSA-N	291.347	1.575	30	1	CDEF	
CCCNC(=O)N1[C@@H](C#N)[C@H](c2ccccc2)[C@@H]1CO	95897561	PAHYLSVTVDSHBE-IHRRRGAJSA-N	273.336	1.458	30	1	CDEF	
CC(C)[C@H](C#N)NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2C(=O)N1	618015471	FBBVEOTVBAKNOK-RNJOBUHISA-N	277.368	1.346	30	1	CDEF	
C=CCOc1ccc(O)cc1OC[C@H](O)CNC(C)C	169324235	DJMXABGDUDLSTA-CYBMUJFWSA-N	281.352	1.695	30	1	CDEF	
O=C1C=C[C@]23CCN(Cc4cc5c(cc42)OCCO5)[C@H]3C1	1772615061	SMGRXJXEJHVAEN-IRXDYDNUSA-N	283.327	1.813	30	1	CDEF	
CC1=CC(=O)C[C@@](C)(CO)[C@@]1(O)/C=C/C(C)=C/C(=O)O	13303523	AVFORCKFTWHFAR-QDVYAWFUSA-N	280.320	1.222	30	1	CDEF	endogenous,in-man
CC1=CCC(=O)C2=C[C@]3(O)OC(=O)C(C)=C3C[C@]12C	14497724	JBAINTSOJBDJDS-CABCVRRESA-N	260.289	1.804	30	1	CDEF	
CNCCOC(=O)CO/N=C(\C)c1ccc(Cl)cc1	169332300	FDJZGEXBKHOSIG-MHWRWJLKSA-N	284.743	1.843	30	1	CDEF	
C=C1C[C@H](O)C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12	2356710282	XOUYHRFAEOZZQI-OOAGNDBOSA-N	266.337	1.406	30	1	CDEF	
C=C[C@H](c1cc(OC)c(O)c(OC)c1)S(=O)(=O)O	2356821828	GFCGHZMYJSRVMB-SNVBAGLBSA-N	274.294	1.524	30	1	CDEF	
CCOC(=O)C#C[C@@H](O/C=C/C(=O)OC)C(C)C	49112819	OTCMFEMHRAPTLD-ANYFNZRUSA-N	254.282	1.281	30	1	CDEF	
N#Cc1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12	653666157	MMZLNFRWZOJNCM-UHFFFAOYSA-N	294.270	1.332	30	1	CDEF	
O=C(CCCS)N[C@@H](Cc1ccc(O)cc1)C(=O)O	653714954	DLMWKUDJVRHMLP-NSHDSACASA-N	283.349	1.214	30	1	CDEF	
C#Cc1ccc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)nc1	962926534	WYZKLPDPUZSSBH-GOEBONIOSA-N	296.301	1.890	30	1	CDEF	
CN1CCC/C1=N\C(=O)Nc1ccc(S(C)(=O)=O)cc1	169315535	SKFKMVYVOFIWKU-NTCAYCPXSA-N	295.364	1.746	30	1	CDEF	
C=CC[C@@H](N)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1	1860721	RNCFTTJKJVMSSC-IACUBPJLSA-N	262.353	1.470	30	1	CDEF	
CC#CCCn1ncc2c(N)c(C(=O)OCC)c(C)nc21	26575093	TXFDNMPDKYECRV-UHFFFAOYSA-N	286.335	1.912	30	1	CDEF	
O=[N+]([O-])c1ccn(CC#CI)c1	27641653	WFLWEWKICPJOBO-UHFFFAOYSA-N	276.033	1.792	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C)=C[C@H](O)[C@@H]12	2356632982	WMVRNUCMFRNMFV-BGPZULBFSA-N	264.321	1.733	30	1	CDEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)C[C@@H](O)[C@H]1O	2356760739	JRYNTQNUYYMUED-SYQHCUMBSA-N	264.321	1.492	30	1	CDEF	
CCN(CC)CC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	40892074	WRKOKRYWOZCHPP-STQMWFEESA-N	298.406	1.159	30	1	CDEF	
CC(C)C[C@H](NC(=O)OC1CCCC1)C(=O)NCC#N	82065187	HDSPLQZQBYZUTA-LBPRGKRZSA-N	281.356	1.710	30	1	CDEF	
COc1ccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)cc1	95562696	GULAHLKWSRKKLP-LBPRGKRZSA-N	295.339	1.737	30	1	CDEF	
O=C(/C=C1\C=CC(=O)O1)COC(=O)c1ccccc1	14588233	RMGZBKKDFZICCQ-XYOKQWHBSA-N	258.229	1.409	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12	5766674	LLUKLZVIROBDGI-SCUASFONSA-N	260.289	1.311	30	1	CDEF	
COC1=C/C(=C/NN2C(=O)c3ccccc3C2=O)C=CC1=O	15973772	PTUKWZHACOBWDD-MDZDMXLPSA-N	296.282	1.340	30	3	CDEF	
CC(=O)[C@H]1[C@H](C(C)=O)C[C@H](O)[C@]23O[C@@H]2CC[C@H](C)[C@@]13C	2356419825	FVNONGFKXVQSQB-YVHOSWKZSA-N	280.364	1.735	30	1	CDEF	
C[C@H](N=C(N)N)c1cccc(I)c1	29325779	PCUBKERSZPOFCJ-LURJTMIESA-N	289.120	1.626	30	1	CDEF	
C=CC1([C@@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCC1	28457293	XRSXFIGDFPLGOG-NDBYEHHHSA-N	259.353	1.573	30	1	CDEF	
CC1(C)OC(=O)C(C=Nc2ccc(F)cc2)C(=O)O1	2356844478	NVLJUVNSDBYWJI-UHFFFAOYSA-N	265.240	1.980	30	1	CDEF	
CCOc1nc(N)nc2ncc(-c3ccc(C#N)cc3)nc12	66167128	YNRWPNFLIHKBPC-UHFFFAOYSA-N	292.302	1.939	30	1	CDEF	
CCCCCCCCOC1=C(O)C(=O)O[C@H]1[C@@H](O)CO	43241809	XWGDMLKNRUQEQP-JQWIXIFHSA-N	288.340	1.412	30	1	CDEF	
C=C[C@@]1(C)C[C@]2(O)OC(=O)C(C)=C2C[C@H]1C(=C)C(=O)OC	85847107	IRKKTJKCMNMSKP-UVBJJODRSA-N	292.331	1.880	30	1	CDEF	
C=C1C[C@@H](NCCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O	195146177	QRDFEMRIALCKEO-LXTVHRRPSA-N	271.401	1.348	30	1	CDEF	
C=C(C)[C@H](O)CC[C@@](C)(O)[C@H]1CC(=O)C(C)=C[C@H]1O	238740278	LGNDBWRBYUAIMG-CTHBEMJXSA-N	268.353	1.351	30	1	CDEF	
CCO[P@]1(=O)O[C@]2(C)C(=O)C=C[C@]2(C)[C@@H]1C(=O)OC	253917117	GCURELXYNPGULU-VLVPHUEYSA-N	288.236	1.692	30	1	CDEF	
O=C1C=C2C(C#CCCCO)=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31	653893402	BQCPAWBNDJZUQI-KYJSFNMBSA-N	299.370	1.551	30	1	CDEF	
N#Cc1ccc(OCc2nc3c(O)nc(O)nc3[nH]2)cc1	587189425	BWTMUVKDPPUCPH-UHFFFAOYSA-N	283.247	1.215	30	1	CDEF	
Cc1cc(C#Cc2nc3cc(=N)[nH]cc3[nH]2)ccc1[N+](=O)[O-]	587262327	PNUGKKUWISGVEX-UHFFFAOYSA-N	293.286	1.987	30	1	CDEF	
CC1(C)C=CC(=O)[C@@]2(C)O[C@H]2CCC2=C[C@@H]1OC2=O	1857743595	BACLGEOXUFGEJY-SLEUVZQESA-N	262.305	1.941	30	1	CDEF	
C/N=C1/CC(C)(C)CC(=O)/C1=C(/O)CCC(=O)NC	1779849829	MMPOHZLFWNGNHH-LBJYYVOUSA-N	266.341	1.785	30	1	CDEF	
CC(=O)CC[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]1C(=O)C=C[C@@]1(C)O	2356375653	GYUDBKZPWJSHBH-WXCPYFSPSA-N	280.320	1.039	30	1	CDEF	
O=C1C[C@@H]2CCC3=C(C(=O)c4cccc(O)c4C3=O)[C@H]2O1	29213805	AKFBZBHFSBPWNF-GYKQLYQFSA-N	284.267	1.793	30	1	CDEF	
CCCCCC[C@@H]([C@H](C)O)n1cnc2c1NCN[C@@H]2C=O	58522913	CGESHRANVGJAJL-XQQFMLRXSA-N	294.399	1.988	30	1	CDEF	
C=C(CCO)C1=CCN([S@](=O)C(C)(C)C)[C@@H]1CCO	61943316	YBSOSWPZIILRFN-YJYMSZOUSA-N	287.425	1.380	30	3	CDEF	
C=C[C@H](O)C#CC#C[C@@H](O)C=C[C@@H](O)CCCCCC	2356598595	VAHRGQLBSHWDKX-YESZJQIVSA-N	276.376	1.789	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@H]12	254169496	YGMIBVIKXJJQQJ-IJLDVWHRSA-N	262.305	1.246	30	1	CDEF	in-vitro
C/C1=C/CC[C@]23O[C@H]2[C@H](OC3=O)C(C)(C)/C=C/C1=O	1772632597	PHGDRLBLWWPNPK-YNCNGBGNSA-N	262.305	1.941	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)[C@@H](O)CC[C@](C)(O)[C@@H]21	13321106	LVABKRFKENTQBT-YLHZTVIJSA-N	266.337	1.406	30	1	CDEF	in-man
Cc1ccc(C#N)c(OC[C@H](O)CNC(C)(C)C)n1	169316113	CZFCOEHNVFPAIR-GFCCVEGCSA-N	263.341	1.390	30	1	CDEF	
CCOP(=O)(N/N=C/c1cccc[n+]1[O-])OCC	169345741	DUGUUBMBROSQHI-PKNBQFBNSA-N	273.229	1.425	30	1	CDEF	
C=C(C(=O)O)[C@@H](/C=C1/C(=O)C=C[C@@]1(C)O)CCC(C)=O	1548524	ARZDSTJTDVJYCF-RNJQCAHHSA-N	278.304	1.429	30	1	CDEF	
COC(=O)[C@@H](C#N)C1=C(Cl)C(=O)C(C)=C(C)C1=O	101406454	KOVPECPYRFGULD-ZETCQYMHSA-N	267.668	1.280	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@H](C=O)C[C@H](O)[C@@H](O)[C@@H]2C	100778948	YIGYYGXJIDAEOF-WCBJTDJXSA-N	252.354	1.926	30	1	CDEF	endogenous,in-man
C[C@H](CCn1cc[n+](C)c1/C=N/O)C(C)(C)[N+](=O)[O-]	28770034	CZXOMCHQQQPEMF-SNVBAGLBSA-O	269.325	1.202	30	1	CDEF	
O=[S@@]1NC(Cc2cc3cc(F)ccc3o2)=NO1	34371882	AHRWVPKIPIXTAM-QGZVFWFLSA-N	254.242	1.626	30	1	CDEF	
CCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C	43628278	YWLQOSOXTXXELM-QKPAOTATSA-N	287.444	1.914	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)CC[C@@H]12	238757235	PAZYHLOHSAAEKM-FNEMLLAHSA-N	264.321	1.496	30	1	CDEF	biogenic
C/C1=C/[C@H]2OC(=O)[C@H](C)[C@@H]2CC[C@]2(C)O[C@@H]2C[C@@H]1O	238779040	PNXAVRUABLDLOM-ZIRVWQKUSA-N	266.337	1.813	30	1	CDEF	
C=C1[C@H](O)[C@@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O	238786006	ZDHVEDWQKYUSQD-NMLZNLBMSA-N	266.337	1.262	30	1	CDEF	
C[C@H](F)[C@@H](N)c1nc2cc(Cl)nc(C#N)c2[nH]1	587122987	HFBDYMZEFBQKFN-RNHFCUEFSA-N	253.668	1.841	30	1	CDEF	
C=CC[C@@H](C(=O)OCC)c1ccc2c(O)nc(O)nc2n1	587558659	CAFLYKBKRDYKTR-MRVPVSSYSA-N	289.291	1.659	30	1	CDEF	
C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CO)C=C1C	2356319144	GNCUAKVSRXKUKH-SOUVJXGZSA-N	263.381	1.973	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(C)[C@@H](O)C1	2356507814	HRMCVFBQTOJVQP-JPVAKHQASA-N	266.337	1.011	30	1	CDEF	
CCCCCC[C@@H]1O[C@@H]2C3=C(O[C@@H]2[C@@H]1O)[C@@H](O)CCC3=O	2356583957	NZILGJJOROLVAH-GBGXWIRYSA-N	296.363	1.462	30	1	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)NC(C)C	2356850986	QCTHMFCNMQZYNW-AGIUHOORSA-N	251.374	1.590	30	1	CDEF	
C=C1C[C@H](O)[C@@H](O)[C@]2(C)CC[C@@H]([C@H](C)C(=O)O)C[C@@H]12	238775200	SBWBWLKTRRBWNG-WBWNACRCSA-N	268.353	1.811	30	1	CDEF	
C[C@@H](N)[C@H](NC(=O)[C@H]1CC[C@H](C(C)(C)C)CC1)C(=O)NO	1772644608	WFBJBABMTZIIDW-KKOKHZNYSA-N	299.415	1.176	30	1	CDEF	
O=C1CS(=O)(=O)OC12C1CC3CC(C1)CC2C3	5839107	LJMSEAJYSJINEY-UHFFFAOYSA-N	256.323	1.110	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@]3(O)CCC(=O)[C@]3(C)C[C@@H]12	14501223	JPWMRQZYTCWJHW-TVXZTZGSSA-N	264.321	1.614	30	1	CDEF	
Cn1c(=O)c(C#N)c(O)c2cc3ccccc3nc21	1619022	FEYFEKOOLUHVAM-UHFFFAOYSA-N	251.245	1.664	30	1	CDEF	
C[C@@H](C(=O)c1ccncc1)[C@H](/C=N/N)C(=O)c1ccncc1	103245559	ZMJAKCIRQMKRCM-SVLVHEKOSA-N	296.330	1.739	30	1	CDEF	
C[C@]1(O)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O	8860606	BFMXLVOMXDBDPR-AWEZNQCLSA-N	274.297	1.832	30	3	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@@H](O)C(=O)C=C(C)[C@H]2C1	2356393214	CRFWXWCXVKSPOS-ZSEWYUTFSA-N	264.321	1.940	30	1	CDEF	
N#Cc1cccc(CN2CCC=C(CCC(=O)NO)C2=O)c1	64512322	VHVSLBAVZVZFKG-UHFFFAOYSA-N	299.330	1.503	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](CO)C[C@@H](O)[C@H](O)[C@@H]2C	62611936	NPIIWZCGVADPIE-BBZRCZKMSA-N	254.370	1.719	30	1	CDEF	in-man
C=C1C(=O)O[C@@H]2C[C@]3(O)[C@H](OC)CC[C@H](C)[C@]3(C)C[C@@]12O	2356678364	BWYFZWWPWDWCAY-GILGQBKTSA-N	296.363	1.175	30	1	CDEF	
C=C(C(=O)O)[C@H]1C=C2[C@@H](C)[C@H](O)C[C@@H](O)[C@]2(C)CC1	38978845	CSRJSWYSGFYNOF-ZUJPDMLGSA-N	266.337	1.732	30	1	CDEF	
N#Cc1ccc(-c2cnc3ccc(NCCO)nn23)cc1	40976053	XVYSPMSWTPFOQQ-UHFFFAOYSA-N	279.303	1.672	30	1	CDEF	
CCOC(=O)[C@H](C#N)NC(=O)/C=C\c1ccccc1	138381177	GQTLZSJYJLNEGF-LAUAKBEESA-N	258.277	1.271	30	1	CDEF	
Cc1[nH]c(-c2ccc(Cl)cc2)nc1C(=O)N=C(N)N	40402673	FNUHPWGRYZKZOK-UHFFFAOYSA-N	277.715	1.452	30	1	CDEF	
COc1cc(O)c2c(c1)CCC1=C2C(=O)C=CC1=O	231586567	LSAZPWNVPXSVFK-UHFFFAOYSA-N	256.257	1.809	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@]3(O)C(=C)C[C@H](O)[C@@H]12	238737953	ZDBHCMLPJQZVAX-WHRXGGIHSA-N	262.305	1.102	30	1	CDEF	
C#CCN(C)CCc1ccc(Cc2cn(C)nn2)cc1	1857587956	GXZMDKLURVPSFE-UHFFFAOYSA-N	268.364	1.513	30	1	CDEF	
CC(C)[C@@H](NCc1cccc(C(=O)O)c1)C(=O)NO	1857645551	YMCVQKOSFSFLIO-LLVKDONJSA-N	266.297	1.004	30	1	CDEF	
Cc1nc(Cn2cnc3c2C(=O)C=CC3=O)cs1	13440016	VLDBWVXKOHLFNZ-UHFFFAOYSA-N	259.290	1.632	30	1	CDEF	
CO/N=C(\C(=O)Nc1cncs1)c1csc(N)n1	17223836	UYPJSSBUJXEBNV-AUWJEWJLSA-N	283.338	1.171	30	1	CDEF	
CC1(C)C[C@@H]2C3=C(CO)C(=O)C[C@]3(C)[C@@H](O)[C@H]2C1	2356324346	QJAIMGJBAMBCNO-CMHQFQFSSA-N	250.338	1.681	30	1	CDEF	
C/C(=N\NC(N)=S)C1[C@H]2[C@H]3C[C@H]4[C@H]5C[C@H]([C@H]24)[C@@H]1[C@@H]35	100623100	ALFWJIDUOABPHT-WVVISDFFSA-N	261.394	1.590	30	1	CDEF	
C[C@@]12C=C(CC[C@@H]3O[C@]3(C)Cc3occ(CO)c31)C(=O)O2	2356416579	YSNWRSNYVWUHBG-APHBMKBZSA-N	290.315	1.964	30	1	CDEF	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]2O[C@@H]21	29134919	STGAGSZHQWTSQD-KBPBESRZSA-N	256.257	1.896	30	1	CDEF	
CC(C)=CC=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]23O[C@@H]3[C@H]1O	2356692637	FWSQMPDAXKALDF-IPVBOJNNSA-N	280.364	1.710	30	1	CDEF	
COc1cc(NC(=S)C#N)cc(OC)c1OC	27563104	MSSMFSJFHVYTBA-UHFFFAOYSA-N	252.295	1.975	30	1	CDEF	
O=C(CC(=O)NCc1cccc(-c2ccccc2)c1)NO	35276466	FKVBZDLUQPPZNE-UHFFFAOYSA-N	284.315	1.865	30	1	CDEF	in-vivo
CCCCCCCCN1C(=O)[C@@H]2CNC[C@@H]2C1=O	49781430	FNJFMFCHFJNPPD-TXEJJXNPSA-N	252.358	1.551	30	1	CDEF	
COc1nc(C)nc(/N=C(\C)c2ccc(O)cc2O)n1	96932880	SBVOHDRVGFWNNF-VGOFMYFVSA-N	274.280	1.741	30	1	CDEF	
C[C@@H]1N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2OC1=O	96941757	QRMNOLRRYBCKNV-CKLFPEKLSA-N	272.304	1.674	30	1	CDEF	
N#C[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@](O)([C@H]3[C@H]5[C@@H]4[C@H]31)N2Cc1ccccc1	299815949	LTSIVNHXUOTKTL-IBASSWFMSA-N	290.366	1.841	30	1	CDEF	
C[C@H](C#N)[C@@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21	962917289	FTOWYNUNQFDPRK-CWONEXCFSA-N	262.284	1.799	30	1	CDEF	
COc1cc(/C=N/O)nc(-c2ccccn2)c1OC	13382342	WZBOHQZLZFLYKP-OVCLIPMQSA-N	259.265	1.969	30	1	CDEF	in-vitro
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@H](C)[C@]1(O)C=CC(=O)[C@]21C	14500876	LLQCRTZROWMVOL-FXBQPETRSA-N	262.305	1.390	30	1	CDEF	
C[C@@H]1CC[C@]23[C@@H]1CC[C@]2(C)[C@H](O)[C@]1(C(=O)O)O[C@@]13C	2356388965	AJRFRMJHSPMFIE-ZHBKGZKTSA-N	266.337	1.806	30	1	CDEF	
C=C1O[C@H]2[C@@H]3C(=C)[C@H](O)C[C@H]3C(=C)C[C@@H](O)[C@H]2C1=C	2356423134	OLSOYTHXHBNGLE-JTAWPXLSSA-N	260.333	1.945	30	1	CDEF	
C=CC[C@H]1CC(C(=O)O)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O	3936493	TZPBMOVTLRTOJT-IACUBPJLSA-N	281.352	1.892	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3C[C@@H](O)[C@](C)([C@@]2(C)[C@@H](O)C1)[C@@]31CO1	100257490	HSKDIWXLQLBLPQ-PYIXCIEVSA-N	266.337	1.011	30	1	CDEF	endogenous,in-man
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2COC(=O)NCCC	2356298608	NVLHOKNALWLRPD-FRRDWIJNSA-N	250.342	1.466	30	1	CDEF	
Cc1cc(C)nc(/N=C/C2=C(O)OC(C)(C)OC2=O)n1	101657808	IZRFPDYHHOFSRU-MKMNVTDBSA-N	277.280	1.875	30	1	CDEF	
O=C(NO)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O	28528305	HZEFQGYSTUQKCX-UHFFFAOYSA-N	282.255	1.606	30	1	CDEF	
N#CCc1cc(Cl)c2c(c1)[C@@]1(O)C(=C2)C=C[C@@H]1O	2356714658	FXSJXHBMLMIZOI-KBPBESRZSA-N	259.692	1.921	30	1	CDEF	
C=C1[C@@H]2CC(C)(C)[C@@H]2[C@H](O)[C@H](O)[C@]2(C)CCO[C@]12O	2356721868	QTERRUCSFKBRCE-KPRRGPHJSA-N	268.353	1.056	30	1	CDEF	
COC1=C2C=C3C=CC=C[C@@H]3N(C)C2=C[C@H](OC)C1=O	2356723985	YNWPLKCPZRNMAF-JSGCOSHPSA-N	271.316	1.735	30	1	CDEF	
COC(=O)[C@@H]1C(=O)C=C(Nc2cc(C)on2)C[C@@H]1C	34189107	KFZKITJXGGBKPM-MADCSZMMSA-N	264.281	1.677	30	1	CDEF	
C=C1C(=O)O[C@@H]2C/C(C)=C/CC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]12	238746391	ZMFCIMWRPFSUCY-MIJKLTSSSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@H](O)O[C@@H](OC)[C@@]3(C)C[C@H]12	238766273	MVHNCAQBVYLLRQ-IJKWJPDOSA-N	296.363	1.848	30	1	CDEF	
CC[S@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	95587668	LEWRTVJGJKPUPC-HXUWFJFHSA-N	294.328	1.735	30	1	CDEF	
N[C@@H](Cc1ccccc1)[C@@H](O)[C@H]1O[C@@H]1Cc1ccccc1	98207770	CLMSVPLZZGIKTP-MLHJIOFPSA-N	283.371	1.927	30	1	CDEF	in-vitro
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@@]2(C)[C@@H](O)CC1=O	15057688	RARZBOWMYCHUMB-IQGOWDHVSA-N	264.321	1.614	30	1	CDEF	endogenous,in-man
O=C(O)CN1C(=O)[C@@H](CS)CCc2ccccc21	5139032	POKJPDPLOMMJRU-SNVBAGLBSA-N	265.334	1.596	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)-c1ccccc1[C@H]2O	103241386	YOOIXEJQSQGLKA-CYBMUJFWSA-N	267.288	1.162	30	1	CDEF	
CCOC(=O)/C(O)=C/C(=O)c1n[nH]c2ccccc12	101980472	WRRZMGZTQCWSDX-XFFZJAGNSA-N	260.249	1.751	30	1	CDEF	
CCC1([C@@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCOCC1	28466084	ZFGNDIADBBNULH-VOAKCMCISA-N	277.368	1.033	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=CC[C@H](O)[C@]1(C)O[C@H]21	2356524676	BBXAUSVGMAQCDJ-OKWIKPQFSA-N	264.321	1.733	30	1	CDEF	
C[C@@H](CS)C(=O)N1Cc2ccccc2[C@@H]1C(=O)O	26143888	VIULVJZBDAPFFD-GZMMTYOYSA-N	265.334	1.720	30	1	CDEF	
N#CCSc1nc2ccccc2c2nc(CCO)nn12	71335076	WDSADTJSZIPOLJ-UHFFFAOYSA-N	285.332	1.428	30	1	CDEF	
CC[C@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N	40394928	QZBJOAGVNBRVQF-XKNYDFJKSA-N	250.306	1.163	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3CCC3=C[C@@H](OC3=O)[C@H]12	220454103	XASRCIGCTSZFAS-TVEHIPJCSA-N	276.288	1.277	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)C(=O)C[C@H]3O)C[C@H]12	198550407	KJSSILWQFKEAFM-QGMIFYJMSA-N	262.305	1.535	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@]3(C)O[C@]231	144658933	MKYVUZFLXXNOMQ-OBRHJWQCSA-N	262.305	1.631	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]34O[C@@H]3[C@@H](O)C[C@H](C)[C@@]4(C)C[C@H]12	238775879	JBYJVCHAPROHHS-DCXQXJKJSA-N	264.321	1.423	30	1	CDEF	
N#Cc1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2c1	587042295	CZDCFABPXPMPKN-JTQLQIEISA-N	258.306	1.339	30	1	CDEF	
CCCCC#C[C@@H]1C=C[C@H](OC(C)=O)[C@@H](COC(C)=O)O1	13782943	QDENTLMYBDGBCI-OWCLPIDISA-N	294.347	1.998	30	1	CDEF	
N#CC[C@H](c1cccnc1)c1c[nH]c2c(=O)[nH]cnc12	13798528	UDKCWSGPEYMLPY-SNVBAGLBSA-N	265.276	1.692	30	1	CDEF	
COc1ccc(C#CCO/N=C2\CN3CC[C@@H]2C3)cc1	26567906	DMFYILRTMAAJKX-UVTIVQHFSA-N	270.332	1.755	30	1	CDEF	
CC1CCN(C(=O)C2=C/C(=C3/C=CC=CC3=O)ON2)CC1	100482167	IFDPEYLITRFYSB-NTCAYCPXSA-N	286.331	1.613	30	3	CDEF	
CCCCC[C@@H]1OC2=C(C(=O)N=C2)C(=O)[C@]1(C)O	2356705556	SYFQAADJVCMWAR-TVQRCGJNSA-N	251.282	1.151	30	1	CDEF	
C[C@]12CCC[C@]3(C)[C@@H]1[C@H](OC2=O)[C@@H]1O[C@]12COC(=O)C[C@H]32	2356722462	HRFQLQHRQHOYSK-QSZQFDHUSA-N	292.331	1.439	30	1	CDEF	
CC(C)C[C@H](C(=O)NO)C(=O)NCc1ccccc1	35276476	BOQZRPQZGWWCDJ-LBPRGKRZSA-N	264.325	1.471	30	1	CDEF	in-vivo
COc1ccccc1-c1ccc(-n2ncc(C#N)c2N)nn1	653786690	MMMVCNMYQBJJQD-UHFFFAOYSA-N	292.302	1.792	30	1	CDEF	
C=C(CC[C@@H](O)C(C)(C)O)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1	14859961	DIVJRNQAZRYCIO-GUIRCDHDSA-N	272.385	1.367	30	1	CDEF	endogenous,in-man
N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccccc1	103241538	DKYVWDSJKVMXJP-AVGNSLFASA-N	261.300	1.019	30	1	CDEF	
COC(=O)[C@]12O[C@]1(C)[C@]13CC[C@H](C)[C@@H]1CC[C@@]3(C)[C@@H]2O	2356517360	HNLUKFKXMSMLSA-DQJRHUNDSA-N	280.364	1.894	30	1	CDEF	
C[C@]1(O)CC(=O)C=C(C=Cc2ccc(O)c(O)c2)OC1=O	2356622682	LRGCEPOHIRBSJQ-HNNXBMFYSA-N	290.271	1.262	30	1	CDEF	
CCOC(=O)C/C(O)=N/S(=O)(=O)c1ccc(C)cc1	34561540	HZUDWYCDJLGGCC-UHFFFAOYSA-N	285.321	1.593	30	1	CDEF	
O=CO/N=C1\c2ccccc2-n2c1nc1ccccc1c2=O	95595842	DSCUKLZBKZISKU-NBVRZTHBSA-N	291.266	1.625	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@H](O)[C@@H]12	238745684	WMVRNUCMFRNMFV-HBOPRBAUSA-N	264.321	1.733	30	1	CDEF	
O=C(C[C@@H](O)c1ccc(Cl)cc1Cl)NO	1857596879	ICXJMRZQQYLVJY-MRVPVSSYSA-N	250.081	1.922	30	1	CDEF	
C=C1C[C@@H](O)[C@H](O)[C@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O2	15160814	PXMMQRQCUPJJQX-ZYIYBEKCSA-N	270.369	1.239	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@@H](O)O[C@H](O)[C@@]3(C)C[C@H]12	898591	PYINVOHSOZSEPB-HWXGHXJHSA-N	282.336	1.194	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC[C@]3(C)C[C@@H]3[C@@H](O)[C@H]12	2356587600	QMSDSSJNVXCRON-YIXJMHAVSA-N	278.348	1.572	30	1	CDEF	
CC1=CC[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@]4(CO4)[C@@H]3[C@H](O)[C@@]12C	2356690843	MTMUBVNPPBHFNU-VYYFLGGRSA-N	278.348	1.670	30	1	CDEF	
CC(=O)c1ccc(N2C(=O)C[C@H](CS)C2=O)cc1	1911572608	ZQXQRJUSWXOWBN-SNVBAGLBSA-N	263.318	1.699	30	1	CDEF	
CCc1c(O)cc2c(c1O)C(=O)C(O)=C(O)C2=O	32265391	DQUMEYNLMICRAA-UHFFFAOYSA-N	250.206	1.367	30	1	CDEF	
CC(=O)Nc1ccc2c(c1)/C(=N/NC(N)=S)CCS2	84728414	VGHMWAAZEFCSNM-XNTDXEJSSA-N	294.405	1.678	30	1	CDEF	
COc1ccc2occ(/C=N\c3nc[nH]n3)c(=O)c2c1	96901619	NMNSXKFAOKYIND-RZNTYIFUSA-N	270.248	1.670	30	1	CDEF	
COC(=O)[C@H](C)NC(=O)CCC(=O)/C=C/c1ccccc1	96905800	OCCZWNBNHMPBHU-BCPZQOPPSA-N	289.331	1.727	30	1	CDEF	
CC1=C2[C@H](O)[C@@H]([C@@H](C)C(=O)N(C)C)CC[C@@]2(C)C=CC1=O	17189383	XFKCMNGWFYLFNW-XOQXNNNFSA-N	291.391	1.943	30	1	CDEF	
Cc1cccc(/C=N/NC(=S)NCCc2ccccn2)n1	17255275	FKJDNGUHRIOLQT-WOJGMQOQSA-N	299.403	1.826	30	1	CDEF	
Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)n2nccc2n1	169347798	XCERKGRQEGSOMJ-NTUHNPAUSA-N	286.251	1.985	30	1	CDEF	
CNC(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C#N	200829880	HQXLUXUVAYMMSW-UHFFFAOYSA-N	269.260	1.407	30	1	CDEF	
O=C1C(O)=CC=C/C1=C\NN/C=C1\C=CC=C(O)C1=O	104004547	HGOJDDPGTWNSLJ-FIFLTTCUSA-N	272.260	1.010	30	3	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CC[C@H](O)[C@](C)(O)[C@@H]21	2356530204	HTOITNHFWAHEHQ-NJTCAMEISA-N	266.337	1.406	30	1	CDEF	
CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@](O)(CO)CC1=O	2356867651	WUIOZAKKHFQTAA-CTHBEMJXSA-N	268.353	1.042	30	1	CDEF	
O=C(C[C@@H](O)c1cc(Cl)cc(Cl)c1O)NO	96931659	JUEDDYGDNNQQSN-SSDOTTSWSA-N	266.080	1.628	30	1	CDEF	
Cn1nc(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c(F)c1O	587154262	AVQQLNZVMTUEHE-UHFFFAOYSA-N	282.238	1.551	30	1	CDEF	
CCN1C(=O)CS/C1=N/Nc1nncc2ccccc12	1772618332	HZSSTZXPAUWYIN-GHRIWEEISA-N	287.348	1.908	30	1	CDEF	
CC1=CC(N2CCN(C)CC2)=N/C(=C2\C=CC=CC2=O)N1	13126762	UFODEUGLLRUGQE-DTQAZKPQSA-N	284.363	1.046	30	3	CDEF	
C[S@](=O)/C=C\C#C/C=C1\C=C[C@@]2(CCCO2)O1	14593403	HGPOBYCDHSNTNP-ZOZNALHLSA-N	250.319	1.859	30	1	CDEF	endogenous,in-man
Cc1nnc(C)n1N/C=C1\C=C(Br)C=CC1=O	104026992	ZFKDQPCFTSJWKW-RMKNXTFCSA-N	295.140	1.740	30	3	CDEF	
N#Cc1cccc(-n2nnc(-c3nccs3)n2)c1	28394790	UUMQZMFEQAZTLV-UHFFFAOYSA-N	254.278	1.657	30	1	CDEF	
CC1=C(NCCCCN)C(=O)c2c(O)cccc2C1=O	27636882	CBUBFEXHIISARR-UHFFFAOYSA-N	274.320	1.374	30	1	CDEF	
C=C1CC[C@@H]2[C@H](C=C(C)C(=O)C[C@H]1O)OC(=O)[C@@H]2C	2356332044	ZSWCIGXOGJAYMQ-CZXHOFHRSA-N	264.321	1.781	30	1	CDEF	
C/C(=N/NC(=S)N1CCOCC1)c1ccccn1	34098331	FIGPFUPBRRMVLZ-UVTDQMKNSA-N	264.354	1.012	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@@H](/C=C(\C)CC[C@H]1O)OC(=O)[C@@H]2C	238775222	GRUOWKYRKACQKC-IOTFQPHWSA-N	266.337	1.572	30	1	CDEF	
CCOC(=O)CCc1ccc(/C(C)=N/NC(N)=S)cc1	1857747755	APEJYPNWGKEGLT-MHWRWJLKSA-N	293.392	1.740	30	1	CDEF	
C[C@H](c1ccccc1)[C@H](CS)C(=O)NCC(=O)O	11688737	DWVAKFQCCFXMLC-KOLCDFICSA-N	267.350	1.537	30	1	CDEF	
CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cccc(Cl)c1	13588442	VOXCDGBLOPXWPI-ZJUUUORDSA-N	265.744	1.880	30	1	CDEF	
C[C@H]1C(=O)O[C@@H]2[C@@H]1CC[C@@]1(C)C=CC(=O)[C@@]3(C)O[C@@]213	13783672	GTDIWCITYRGAKM-HCFKVHHCSA-N	262.305	1.631	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@H](C)[C@]1(O)C=CC(=O)[C@]21C	14500870	LLQCRTZROWMVOL-RSUNPZPJSA-N	262.305	1.390	30	1	CDEF	
NC(=S)N/N=C\c1ncc(C(F)(F)F)cc1Cl	15923382	WSXXMOKRJVTMCX-CQPUUCJISA-N	282.678	1.921	30	1	CDEF	
C=C1[C@H]2[C@H](CO)C[C@@H]([C@]1(C)CCC=O)[C@]2(O)OC	2356367303	AAFSBWJDHHAFFN-YHQUGGNUSA-N	254.326	1.121	30	1	CDEF	
CNc1cc(-c2ccccc2)oc1C(=O)N=C(N)N	28822470	KXXYGWORKRDAFB-UHFFFAOYSA-N	258.281	1.402	30	1	CDEF	
CCOc1ccccc1[C@@H]1CN=C(/N=C(\O)OC)N1	27710510	AUNRPCRRCFPQJS-JTQLQIEISA-N	263.297	1.646	30	1	CDEF	
N#C[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1	36338745	YJRDNSKPBMYKNH-SJORKVTESA-N	293.370	1.807	30	1	CDEF	
C#CCNC(=O)CCc1c[nH]c2ccc(OC)cc12	218688708	LVHAYRSOCMMKEC-UHFFFAOYSA-N	256.305	1.859	30	1	CDEF	
COC(=O)c1ccnc2[nH]c(-c3ccc(O)c(C#N)c3)nc12	587188527	PTNJNUCUPPONCV-UHFFFAOYSA-N	294.270	1.989	30	1	CDEF	
CCO/C=C(\C(C)=O)c1ccc2c(O)nc(O)nc2n1	587559466	IGKPNYYHHBCRII-RMKNXTFCSA-N	275.264	1.402	30	1	CDEF	
CC1(C)C=CC(=O)[C@]23C(=O)O[C@@H]4OCC(=CC[C@H]12)[C@H]43	14586972	CJZUKWREGMGONS-ADGXKJENSA-N	260.289	1.614	30	1	CDEF	endogenous,in-man
CCCCN(C)C(=O)[C@H]1C(=O)N(O)C(=O)c2ccccc21	203710757	ZZFMYKYHJOIYHP-LBPRGKRZSA-N	290.319	1.400	30	1	CDEF	
N#C/N=C1/OCCN1Cc1cnc(F)c(Cl)c1	103288935	LICYKRMLVNHCKB-XNTDXEJSSA-N	254.652	1.543	30	1	CDEF	
N#C[C@@H](C(=O)O)[C@H]1C(=O)Nc2ccc(Br)cc21	100947721	SWKKKQCTKMAWMV-APPZFPTMSA-N	295.092	1.709	30	1	CDEF	
CC(=O)OCC1=CS(=O)(=O)c2ccccc2C1=O	27983650	AFFQQUDXTARAFW-UHFFFAOYSA-N	266.274	1.104	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2C=C(C)CCC1=O	2356673282	FIUDTZHBGKDMPY-SCUASFONSA-N	264.321	1.781	30	1	CDEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)[C@H](O)[C@@H](O)C[C@H]2C	2356721786	OCZNKZTZGZPZCU-TUHSEXBPSA-N	250.338	1.846	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C3=CCC(=O)[C@@]3(C)[C@@H](O)[C@H]12	196195275	XYORYLFXKGELIL-KKYUGWQFSA-N	262.305	1.390	30	1	CDEF	
N#Cc1cc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)ccc1O	587188634	RZMPCQLRORDVCC-UHFFFAOYSA-N	286.682	1.615	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(O)[C@@H]1C[C@H](O)C(=C)[C@H]21	13585437	QEQYBEMGCMGLMJ-AQEIEYEASA-N	264.321	1.182	30	1	CDEF	
C=C[C@@]1(C)[C@H]2CC3=C(C)C(=O)O[C@]3(O)[C@@H]1OC(=O)C2=C	14413140	DHPRUYOAVJPBDN-FLCCKXIQSA-N	276.288	1.242	30	1	CDEF	
C/C(=N\NC(=S)NC[C@H](C)N(C)C)c1ccccn1	169320574	XSXYNCFGROUSPL-ADHQNKHFSA-N	279.413	1.220	30	1	CDEF	
CCCCCCCCCN[C@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169335299	GBIFJVNCSQWCOB-YIDVYQOGSA-N	287.444	1.818	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)C=COC=C4C(=O)O[C@H]([C@H]43)[C@H]12	169657092	RDKCUUKYUOOMPS-NKSTYXRASA-N	274.272	1.464	30	1	CDEF	
COc1ccc(-n2ccnc2SCC(=O)NO)cc1	4249533	YCVAXORSSSLOOZ-UHFFFAOYSA-N	279.321	1.478	30	3	CDEF	
C[C@]1(C(=O)NO)CC(c2cccc(Br)c2)=NO1	103254174	FIDQFYVQWHGSQO-LLVKDONJSA-N	299.124	1.838	30	1	CDEF	
CC(=C/C(=O)O)/C=C/[C@]1(O)C(CO)=CC(=O)CC1(C)C	64622586	ZGHRCSAIMSBFLK-PMRCHOJFSA-N	280.320	1.222	30	1	CDEF	in-vitro
N#Cc1cc(-n2nnc(-c3ccccn3)n2)cc([N+](=O)[O-])c1	28526817	JYTNLQWXYHIBFN-UHFFFAOYSA-N	293.246	1.504	30	1	CDEF	
CCc1nc(=N)[nH]c(N)c1-c1ccc(/C=C/C(=O)NO)cc1	1911571973	JOYSLHNWDIQPJZ-VMPITWQZSA-N	299.334	1.219	30	1	CDEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCO)[C@H]3C[C@H]12	82051300	VMUCFYIEXHLSKK-JRBZFYFNSA-N	293.407	1.883	30	1	CDEF	
CCCCCCCCNS(=O)(=O)N[C@@H]1CCOC1=O	44146007	ROLJQVHWYDKSAF-LLVKDONJSA-N	292.401	1.086	30	1	CDEF	
CN(C)c1ccc(-c2nc(C(=O)NO)cs2)cc1	89469482	VDVNSCOKSDCWDA-UHFFFAOYSA-N	263.322	1.995	30	1	CDEF	
CC(C)(C)C(=O)N1CCc2ccc(C(=O)NO)cc2CC1	96933606	JEVAPHKPLHFDAU-UHFFFAOYSA-N	290.363	1.779	30	1	CDEF	
CC1(C)C[C@H]2[C@@H](C1)[C@H](O)[C@H](CO)[C@]1(C=O)C[C@]21C	238746607	VDOPCBXRANXPIB-YRLDTQBMSA-N	252.354	1.617	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CC[C@@]4(C)O[C@@]34C[C@H]12	523041491	HGCXXEYNHRNBTF-RSTLPKAASA-N	264.321	1.567	30	1	CDEF	biogenic
C=C1C[C@H](C[C@H](C)C(=O)C[C@H]2CC(=C)C(=O)O2)OC1=O	254079929	UXCJVXKXMQTIFR-KPXOXKRLSA-N	278.304	1.715	30	1	CDEF	
N#CCc1nc2c(=O)[nH]c3cc(Cl)ccc3n2n1	13798651	FOAUIWFPGCHVET-UHFFFAOYSA-N	259.656	1.290	30	1	CDEF	
C#CCN1C(=O)C[C@H]2C(=C(N)Oc3cc(C)ccc32)C1=O	206391026	WBMNLMYJBZFNDQ-LLVKDONJSA-N	282.299	1.033	30	3	CDEF	
C/N=C1/N=[S@@](C)(=O)c2cc(OC)c(OC)cc2N1	27753517	LPOQFFRXNCMSTG-SFHVURJKSA-N	269.326	1.572	30	1	CDEF	
C=C1[C@H](O)C[C@]2(O)C[C@]3(O)CC(C)(C)C[C@H]3[C@@]12C	2356382846	PSEULUATZOYLED-BJBXXJATSA-N	252.354	1.616	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](OC)C3=C[C@@H](OC3=O)[C@H]12	2356477660	CZCWUTMULHZVOE-REWJHTLYSA-N	290.315	1.691	30	1	CDEF	
C[C@H](C(=O)OC1C[C@H]2[C@H]3O[C@@H]3[C@@H](C1)N2C)c1ccccc1	2356609247	SQZSJGGSKOCLQO-VZKGHNAXSA-N	287.359	1.946	30	1	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)C(=CC(=O)C[C@H]2C)C[C@@H]1O	2356758893	OKRYKYJCBYINPF-KJEVXHAQSA-N	250.338	1.847	30	1	CDEF	
CC(=O)O[C@@H]1C[C@H](O)[C@]23O[C@@H]2CC[C@H](C)[C@]3(C)[C@@H]1C(C)=O	2356797373	NVOAGXQPCAAZHM-RIQJVDRWSA-N	296.363	1.462	30	1	CDEF	
O=C(/C=C/c1cccnc1)NCCCCCC(=O)NO	33976617	TYZPXQQJUJANMJ-BQYQJAHWSA-N	277.324	1.277	30	1	CDEF	
C=C1[C@H](C(=O)C(C)C)O[C@H]2[C@H](O)[C@@](C)(O)CC[C@H]12	2356453250	SEVJOWSZAADOIH-KVRLPLMBSA-N	254.326	1.057	30	1	CDEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(CO)o1	2356855427	RDEWENFWZAYZDY-IHRRRGAJSA-N	276.380	1.758	30	1	CDEF	
C[C@]1(O)CC(=O)C=C(/C=C/c2ccc(O)c(O)c2)OC1=O	198663483	LRGCEPOHIRBSJQ-OMDKTOEGSA-N	290.271	1.262	30	1	CDEF	
Cn1c(-c2ccc(/C(N)=N\O)cc2)c[n+]2ccccc12	139698968	SXGDMQFZNFJFCU-UHFFFAOYSA-O	267.312	1.525	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@H](O)[C@@]4(C)O[C@@]34C[C@H]12	238781856	KHGDBAPXAFIWGJ-LOHSVOKGSA-N	264.321	1.567	30	1	CDEF	
N=C(N/N=C/c1ccc(O)cc1)N/N=C/c1ccc(O)cc1	653738926	VEDAYTGZIBUUFT-BEQMOXJMSA-N	297.318	1.580	30	1	CDEF	
N#Cc1ccc(/C=C2\SC(=S)N(N)C2=O)cc1	13680669	NLPPSTKAYIYYEI-UITAMQMPSA-N	261.331	1.633	30	1	CDEF	
C=CCOC1=C(OCC=C)[C@H]([C@H]2COC(C)(C)O2)OC1=O	1646917	NUEFTURFZQMGGL-MNOVXSKESA-N	296.319	1.680	30	1	CDEF	
CC(C)=CCOc1ccc(CC(=NO)C(=O)NO)cc1	2356418563	NLPWVJBBQRDFSC-UHFFFAOYSA-N	278.308	1.910	30	1	CDEF	
COc1ccccc1OC1=CNN/C1=C1\C=CC(=O)C=C1O	103658554	FLLVIEHDBITGGW-LFIBNONCSA-N	298.298	1.858	30	3	CDEF	
O=C1CNCC2=C1[C@H](c1ccccc1F)c1c[nH]nc1N2	118043387	ITULOGMVDYUWCK-CYBMUJFWSA-N	284.294	1.533	30	1	CDEF	
C=C1CC[C@@H]2[C@](CO)(C(=O)O)CCC[C@@]2(C)[C@@H]1CO	2356560968	LKCQHQKSADOYLF-DHMWGJHJSA-N	268.353	1.815	30	1	CDEF	
[O-][n+]1onc2ccc(/C=N/N=C/c3ccccc3O)cc21	40977360	ITDFRRJOTMLJTA-BVXMOGEKSA-N	282.259	1.620	30	1	CDEF	
CCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	253635723	ATSMWXUVNXRYAN-ZUWCUPBKSA-N	259.390	1.038	30	1	CDEF	
C=C1C(=O)OC[C@H]2C(C(=O)O)=C[C@H]3[C@@H](C)C(C)=C[C@]123	16955815	CRWVSJINJPKGIZ-CRKIWWBQSA-N	260.289	1.939	30	1	CDEF	
C=C1C=C(Br)C2(OCCCO2)[C@H]2O[C@H]12	103853643	NBBOYIREVURZMC-BDAKNGLRSA-N	259.099	1.736	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(CO)O[C@@H]3C[C@H]12	2356412723	YRFJFVZZYRWHRF-QAIIKZMUSA-N	252.354	1.880	30	1	CDEF	
C#CCN1/C(=N/C#N)N[C@@]2(C)C[C@H]1c1ccccc1O2	103218012	BWTBMFOKOPBCCH-SWLSCSKDSA-N	266.304	1.602	30	1	CDEF	
CN1C(=O)CO[C@H]2[C@@H]1c1cc(C#N)ccc1OC2(C)C	27525220	SWYCOTBCUBZYLG-KBPBESRZSA-N	272.304	1.628	30	1	CDEF	
CC=C(Cl)C1=CC(=O)[C@]23C[C@H]2C(C)(C)O[C@@]3(O)C1=O	2356476183	CQHWXFJMBUFHLX-HERUPUMHSA-N	282.723	1.711	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@H]2C(=O)C=C(C)[C@@]2(O)C1	2356618401	RCSZMJVNECFRFC-FWJFJICFSA-N	264.321	1.940	30	1	CDEF	
COC1=C(C(C)=O)C(=O)[C@](C)(C=CCC[C@H](C)O)O1	2356632465	CFANDGBDJFIBOZ-XPTSAGLGSA-N	268.309	1.509	30	1	CDEF	
Cc1coc2c1C(=O)C1=C(O[C@H](O)[C@@H]1C(C)C)C2=O	2356761756	AHBLUOKQSKFHHR-UOWDBTKRSA-N	262.261	1.842	30	1	CDEF	
CCCCCCCC[C@H](O)[C@H]1C(=O)OC[C@@H]1CO	2356791666	IVLRBLQRKRARKF-AVGNSLFASA-N	258.358	1.879	30	1	CDEF	
CCCCCCCCN[C@H]1C[C@H](C)[C@@H](O)[C@H](O)[C@@H]1O	36349036	LKPDQDJZDVIQEG-AHDPXTMNSA-N	273.417	1.428	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@@H]2[C@@H]1CC[C@@]2(C)O	73390321	NYEKEFPURRCFLU-YZDFOLFKSA-N	264.321	1.182	30	1	CDEF	
CCCCCCCCCC[C@H](O)[C@@H](O)[C@H](N)CO	85895911	QDBLJDVWLXPWOQ-RDBSUJKOSA-N	261.406	1.559	30	1	CDEF	in-vitro
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)CC[C@](C)(C[C@@H](O)[C@@H]12)O3	238731772	FWQMCNGLNQMJOO-LKUFBMDTSA-N	282.336	1.133	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)C3=C(C)CC[C@H]12	96014611	NIYXMGSLECQTQT-SWHYSGLUSA-N	260.289	1.312	30	1	CDEF	
C[N@@+]1(CC#CCOC2=NOCC2)CCc2ccccc21	253664410	CZHPTAZVPYSNQM-GOSISDBHSA-N	271.340	1.934	30	1	CDEF	
CO[C@@H]1OC(=O)c2ccc3c(c21)C(=O)[C@@H]1O[C@@H]1C3(C)C	14514273	LTADCDSNTLKPIE-SGMGOOAPSA-N	274.272	1.743	30	1	CDEF	
C=CCOC1=C(OC(C)=O)C(=O)O[C@H]1[C@H]1COC(C)(C)O1	1857422	SNUSGDPWNYHOPC-ZJUUUORDSA-N	298.291	1.041	30	1	CDEF	
C=C1[C@H]2[C@H](CO)C[C@@H]([C@@]1(C)CCC=O)[C@@]2(O)OC	2356367300	AAFSBWJDHHAFFN-HTVCTNPSSA-N	254.326	1.121	30	1	CDEF	
CC(=O)O[C@@H]1C[C@]2(C)C(=CC1=O)[C@@H](O)CC[C@@H]2C	2356515635	VALKJGMEKDUNBP-DVXMNORISA-N	252.310	1.614	30	1	CDEF	
CC#Cc1cnn2c(N)cc([C@@H]3CCCNC3)nc12	60327793	INYWDKXOTYZOJX-SNVBAGLBSA-N	255.325	1.150	30	1	CDEF	
CC[C@]1(Cc2ccccc2)OS(=O)(=O)CC1=O	40380147	IPRNLVHBXVJMEH-GFCCVEGCSA-N	254.307	1.307	30	1	CDEF	
CC(=O)c1ccc(C#C[C@@]2(O)CN3CCC2CC3)s1	40935603	BBDOOZXNHIDNFF-OAHLLOKOSA-N	275.373	1.759	30	1	CDEF	
COC1=C(/C=C(\C)C(=O)O)C(=O)c2ccccc2C1=O	45300936	ZFQGKMZVCFCXCS-BQYQJAHWSA-N	272.256	1.997	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(CO)=C/C[C@@H]12	238780110	BIWFCYHZMKXRAY-GRKIZRNHSA-N	264.321	1.496	30	1	CDEF	
C/C=C/C#CC#C/C=C/[C@H](O)CCCC[C@H](O)CC(=O)O	238761174	QLQYWVPPQFWJEF-SOULKXFMSA-N	290.359	1.882	30	1	CDEF	
C/N=C1\N(C)C(=O)/C(=C\c2c[nH]c3ccccc23)N1C	13371022	GXBMTEAMDOVNLO-TVSYJCFYSA-N	268.320	1.898	30	1	CDEF	
COc1ccc(F)cc1-c1ccc(C(=O)N=C(N)N)o1	13642704	VAGPQSSGJRPPGJ-UHFFFAOYSA-N	277.255	1.508	30	1	CDEF	
CCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCOCC1	13648750	ZFGNDIADBBNULH-MROQNXINSA-N	277.368	1.033	30	1	CDEF	
CC(C)(NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N)c1ccccc1	13687389	HNYKHFDVHONSNU-GASCZTMLSA-N	296.374	1.918	30	1	CDEF	
COC(=O)[C@@](C)(O)[C@@H]1CC2=C(C)C(=O)C=C[C@@]2(C)CC1=O	14448851	GSMDJCJCNWPEPQ-RLCCDNCMSA-N	292.331	1.351	30	1	CDEF	
O=N[C@@H](Cc1ccc(F)cc1)C(=O)NCCS	169727914	XLGZILTYAMAFIV-JTQLQIEISA-N	256.302	1.549	30	1	CDEF	
CC#CCOc1ccc(S(=O)(=O)N2CC(S)C2)cc1	28820427	DDWORVNNZSFIOY-UHFFFAOYSA-N	297.401	1.391	30	1	CDEF	
CC(=O)CC[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@H]1C(=O)C=C[C@]1(C)O	2356375652	GYUDBKZPWJSHBH-UBIZHFCBSA-N	280.320	1.039	30	1	CDEF	
C[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CCC[C@@H]2O	2356324017	OQWMEJGQUQQIND-WFASDCNBSA-N	276.288	1.299	30	1	CDEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@H]1O	6004831	ZEZFRBHOAWDOET-QILMPBLNSA-N	266.337	1.813	30	1	CDEF	
CC1=C[C@H](O)[C@@]2(CC1=O)[C@H](C(C)C)C[C@@H](O)[C@H]2C	2356362938	IRHOLWCLSBJOSB-FMKNKJFCSA-N	252.354	1.926	30	1	CDEF	
N#CCn1c(=O)n(Cc2ccccc2)c(=O)c2cccnc21	6805093	PLQMZFFMXYWQRI-UHFFFAOYSA-N	292.298	1.130	30	1	CDEF	
CCCCCCCCOC1=C(O)O[C@H]([C@@H](O)CO)C1=O	100820161	HCTMXPDOQOKEOX-CMPLNLGQSA-N	288.340	1.412	30	1	CDEF	
N#C/C(=N\Nc1ccc(Br)cc1)c1nnn[nH]1	103272339	BEZHTJDADTZXHW-MDWZMJQESA-N	292.100	1.302	30	1	CDEF	
NC(N)=NC(=O)c1cnn(-c2ccccc2)c1C1CC1	27886007	YZLNQKMWEXOAPY-UHFFFAOYSA-N	269.308	1.163	30	1	CDEF	
CC[C@H](C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1	28227760	KJDNWUCSHXFXNK-FWJGBTKGSA-N	283.331	1.645	30	1	CDEF	
CSCCCN(CC(=O)O)C(=O)[C@H](C)CS	27724950	BRFHDYHPVSODIF-MRVPVSSYSA-N	265.400	1.219	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)C1	2356469764	AAROMMBBIIRPFB-RWXDJMAFSA-N	266.337	1.813	30	1	CDEF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)C[C@@]2(C)O[C@@H]2C=C1	2356475751	ONZHLSDGQAUGQF-VZGVWICMSA-N	264.321	1.589	30	1	CDEF	
C#C[C@H](O)[C@H](O)CC=C[C@@H]1CC[C@H](CC)[C@H]2CCCN12	2356546139	BJZNKVVNWYSPBY-JZAWBGDQSA-N	277.408	1.941	30	1	CDEF	
C=C(CCC(=O)OC)[C@@H]1CC[C@](C)(O)[C@H]1COC(C)=O	2356632065	DJOAZNNGUQNQSY-YDHLFZDLSA-N	284.352	1.836	30	1	CDEF	
C=C(C)C=C=C1C[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@H]3[C@H]1O	2356656367	SPNKWZAAMWRJBJ-YPUIWDSOSA-N	278.348	1.475	30	1	CDEF	
CC(O)=C1C(=O)N[C@H](Cc2c[nH]c3ccccc23)C1=O	2356777625	ADTDXFWSOBUFSD-GFCCVEGCSA-N	270.288	1.610	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C(=O)C/C(C)=C/CC[C@]1(C)O[C@H]21	299844286	IGDZAGDUPNOYHK-HZIYFCOSSA-N	262.305	1.941	30	1	CDEF	
C=CC(C)(C)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587954624	CDPXEZBSCUROPC-UHFFFAOYSA-N	265.338	1.674	30	1	CDEF	
CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@](C)(O)[C@@H]2CC1	1857742742	RHBWGZVXNMFAKK-BUONHZGMSA-N	266.337	1.957	30	1	CDEF	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccco2)NC(=NC#N)N1	1772585016	PJRWJIDNCUDYRW-GFCCVEGCSA-N	288.307	1.576	30	1	CDEF	
N#Cc1cnc2[nH]c(N)nc(-c3ccc(C(N)=O)cc3)c1-2	1772642674	GDVQFRBLGOJAFQ-UHFFFAOYSA-N	278.275	1.129	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC(=O)C(=C)[C@@H]1CC[C@@](C)(O)[C@@H]21	5842403	XIHCVBVVFAUGQX-XABUFMANSA-N	262.305	1.390	30	1	CDEF	
COC1=CC(=O)c2c(c(COC(C)=O)c(C)n2C)C1=O	13556158	ZEEBSMMITZGRKP-UHFFFAOYSA-N	277.276	1.306	30	1	CDEF	
C=CCCCC(=O)N[C@H]1CN(C(=O)CCC=C)C1=O	169325294	JNHMDSGKLNQIGM-NSHDSACASA-N	264.325	1.163	30	1	CDEF	
CC(C)=C1C[C@@H](O)[C@@](C)(O)CC[C@H](O)/C(C)=C/C1=O	169295860	AGMVUQMPIYDZOG-QZYMTQDVSA-N	268.353	1.495	30	1	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2C(C)=C(O)C[C@@H]12	2356347620	KJGYLZDPFMQEAP-BOWTYGHESA-N	280.320	1.070	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C=C(C)CC[C@H]1O)OC(=O)[C@@H]2C	2356419079	GRUOWKYRKACQKC-PEBLQZBPSA-N	266.337	1.572	30	1	CDEF	
C=C1CC[C@@H]2[C@H](C=C(C)[C@H](O)C[C@H]1O)OC(=O)[C@@H]2C	2356498872	LLPYDSMSNNUQCD-ITGHMWBKSA-N	266.337	1.572	30	1	CDEF	
CCNC(=O)[C@]1(C)CCCN1C(=O)c1ccc(C#N)cc1	61929471	GEYYYKCMQKVIOE-INIZCTEOSA-N	285.347	1.689	30	3	CDEF	
CN(C)C(=O)N[C@@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C	29393491	RHFNSQUJJGLPCI-CHWSQXEVSA-N	289.335	1.402	30	1	CDEF	
C=C1CC[C@@H]2[C@@H](/C=C(/C)[C@@H](O)C[C@@H]1O)OC(=O)[C@H]2C	33955567	LLPYDSMSNNUQCD-XBYDQYMBSA-N	266.337	1.572	30	1	CDEF	biogenic
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C=O)C[C@@H](O)[C@H](O)[C@@H]2C	238737215	YIGYYGXJIDAEOF-XWSJDDSLSA-N	252.354	1.926	30	1	CDEF	
S=C(NCCc1ccccn1)N/N=C/c1ccccn1	13002363	YDGUQTMRXAWNNJ-WOJGMQOQSA-N	285.376	1.517	30	1	CDEF	
CO[C@H]1[C@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@](O)(C=O)CC[C@H]1O	13525034	TZRRSJQRYUDZPT-JQOWZUPLSA-N	298.379	1.216	30	1	CDEF	
CC(=O)C1=C(O)[C@@H](O)N([C@@H](C)C(=O)O)[C@H]1c1ccccc1	58576534	XDCGHWASEZYRBA-ORUWWINDSA-N	291.303	1.236	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]13OC(=O)C[C@@H]1[C@@]23C	102942533	XCWJSHURQAZVSN-YHZOBOIASA-N	262.305	1.836	30	1	CDEF	
CNC(=O)[C@]1(C)OC(O)=C([C@@H](C)c2ccccc2)C1=O	100869358	WYTWHVFMOQVWHE-BJOHPYRUSA-N	275.304	1.664	30	1	CDEF	
COC(=O)/N=C1/NCC[C@H](c2ccc(F)cc2)N1	27751510	JUXQCMOOGXPQEP-SNVBAGLBSA-N	251.261	1.572	30	1	CDEF	
CC(C)[C@@H]1C[C@H](O)[C@H](C)[C@@H]2CC[C@H](O)[C@@]3(C)O[C@@]123	2356649368	KALHVLRQNHIJOX-SRGUQECISA-N	254.370	1.958	30	1	CDEF	
Cc1nn(-c2ccccc2)c2c1/C(=N/c1nc[nH]n1)CO2	71282365	QBQNPHWHQDAUOY-GZTJUZNOSA-N	280.291	1.812	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](O)C[C@@H]3[C@](C)(O)CC[C@@H]12	238767754	ZHDDWGCKBPKENN-MAWRTODSSA-N	264.321	1.326	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@H]3[C@@](C)(O)C[C@@H](O)[C@H]12	256509039	NKXCPQWCIOWQOE-WJLGXSQGSA-N	264.321	1.182	30	1	CDEF	
C=CCc1cccc2nc(CCOCCOCCN)[nH]c12	587246800	WVPJUJSQTLKVON-UHFFFAOYSA-N	289.379	1.826	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c(O)nc(=N)[nH]c1C	587903597	UVYYXBMWYZOCEL-UHFFFAOYSA-N	289.722	1.965	30	1	CDEF	
CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@@]3(CO)O[C@]32[C@@H]1O	1772657613	WOHHKMDDTAKONB-YXRJLALLSA-N	270.369	1.219	30	1	CDEF	
O=[S@@]1NC(COc2ccc3ccccc3c2)=NO1	13889110	KZUSVFNZALRYSZ-GOSISDBHSA-N	262.290	1.731	30	1	CDEF	
N#Cc1ccc(Oc2ccc3c(c2)B(O)OC3)c(F)c1	203834958	SJVBTJWVAAWJOU-UHFFFAOYSA-N	269.040	1.707	30	1	CDEF	
CC1(C)OC(=O)C(/C=N/C[C@H](O)c2ccccc2)=C(O)O1	6506288	XVNSNDLASAMYLE-WIJRQFRKSA-N	291.303	1.870	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](CC(C)=O)O[C@H]3C[C@@H]12	2356428885	AYISIGODMBIKBM-WABRAJKGSA-N	264.321	1.877	30	1	CDEF	
N#C[C@@H]1CC=NN1C(=O)CNC12CC3CC(CC(C3)C1)C2	28357559	FLCVZIOIMMGLDA-IXUJDMMCSA-N	286.379	1.655	30	1	CDEF	
CC(=O)N[C@@H]1c2cc(C#N)ccc2CC(C)(C)[C@H]1O	26966673	WQUIRXBWULVJMQ-KGLIPLIRSA-N	258.321	1.679	30	1	CDEF	
C=C1C(=O)O[C@@H](CC(=O)C=CC(C)=O)[C@@H]1CCC(C)=O	2356666298	VNOAOFGIURPXMV-KGLIPLIRSA-N	278.304	1.558	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Cc1ccccc1	2356817303	DJOHWCRSGDUUHM-IXDOHACOSA-N	282.387	1.689	30	1	CDEF	
O=C(/C=C/c1ccccc1)c1cccc2c1B(O)OC2	195375352	SPTUWTCVEXLSIA-MDZDMXLPSA-N	264.089	1.800	30	1	CDEF	
C=C1COc2cc3ccc(=O)oc3cc2OC[C@H]1O	238766357	WBAPBXSFGNGTET-SNVBAGLBSA-N	260.245	1.481	30	1	CDEF	
O=C1C(Nc2ccccc2)=CC2=NCCc3n[nH]c1c32	5593501	BAEFZMOOUQQNFN-UHFFFAOYSA-N	264.288	1.947	30	1	CDEF	
C[C@@](O)(C(=O)Nc1cccc(C#N)c1)C(F)(F)F	13808658	VGNSGFKTZXGVAW-SNVBAGLBSA-N	258.199	1.810	30	1	CDEF	
O=C1C(N2CCOCC2)=C(Cl)C(=O)c2ncccc21	1638746	RMIQPWZCLKZDEM-UHFFFAOYSA-N	278.695	1.243	30	1	CDEF	
C=C1C=C(Br)C2(OCCCO2)[C@H]2O[C@@H]12	7998548	NBBOYIREVURZMC-IUCAKERBSA-N	259.099	1.736	30	1	CDEF	
CCC[C@@]1(C(=O)OC)C=C2C(=C(C)C(=O)[C@H]2C)CN1	33913705	HPZHUUGTFAHAEA-VFZGTOFNSA-N	263.337	1.763	30	1	CDEF	
CC1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)[C@H]1O[C@]13CO[C@@H](O)[C@H]23	40393617	NXTCJJUMPNBAFW-ALHFIFOXSA-N	268.353	1.296	30	1	CDEF	
CC(C)C[C@@H](NC(=O)c1cccc(O)c1)C(=O)NCC#N	82061276	UQPDNPLVOJULTM-CYBMUJFWSA-N	289.335	1.176	30	1	CDEF	
C=CCN1[C@H](COCc2ccccc2)C=CS1(=O)=O	96021118	IWYXORNYVXOJHU-AWEZNQCLSA-N	279.361	1.917	30	3	CDEF	
CCOC1=C/C(=C/Nn2c(C)nnc2C)C=CC1=O	13130493	IRULWBFIIKUOGJ-DHZHZOJOSA-N	260.297	1.382	30	3	CDEF	
CO/C(N)=N/S(=O)(=O)c1ccc(Br)cc1	13808085	SZKLYVAOPDWROH-UHFFFAOYSA-N	293.142	1.099	30	1	CDEF	
C=C[C@@]1(C)COC(=O)[C@@]1(O)C(=O)/C=C(\O)c1ccccc1	102041362	BHPIIQWXAQWASX-PPAJKHQYSA-N	288.299	1.635	30	1	CDEF	
CC(C=C[C@]1(O)C(C)(C)CC(=O)C[C@]12CO2)=CC(=O)O	2356430384	JZYORAMDOXNBOR-GJZGRUSLSA-N	280.320	1.463	30	1	CDEF	
C/C(=N\N=C(/S)NCc1ccccn1)c1ccncn1	26982544	KAKLGMMXKPRWAM-VCHYOVAHSA-N	286.364	1.671	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@@H](C=C(C)CCC1=O)OC(=O)[C@@H]2C	2356673284	FIUDTZHBGKDMPY-YXCITZCRSA-N	264.321	1.781	30	1	CDEF	
CC/C(=N\N=C(/S)N1CCCC1)c1cccnn1	26974925	TYXAXVVRHFQXPY-XNTDXEJSSA-N	263.370	1.972	30	1	CDEF	
N#Cc1cccc(N2C[C@@H]3OC(c4ccccn4)=N[C@@H]3C2)c1	64539484	UDDKMAVCHONARO-CVEARBPZSA-N	290.326	1.987	30	1	CDEF	
COc1c(CC2=NO[S@@](=O)N2)ccc2ccccc12	34347644	YSFAKBXKUIMVBG-IBGZPJMESA-N	276.317	1.903	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CC[C@H](C)[C@]3(O)C[C@H]12	198547157	VJHMBPAKWGACHZ-HZYUEDJHSA-N	266.337	1.406	30	1	CDEF	
C=C[C@@H]1C[C@H](C(C)(C)O)O[C@@]12CC(=O)C(C)=CC2=O	95618161	MATQAMIEUDKYBO-YVLXSGLVSA-N	264.321	1.575	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@@]3(C)C=COC=C4C(=O)O[C@H]([C@H]43)[C@H]12	238742339	RDKCUUKYUOOMPS-VUABOHJTSA-N	274.272	1.464	30	1	CDEF	
N#Cc1ccccc1SCc1nc2c(O)nc(=N)[nH]c2[nH]1	586965488	YYAOKJIPNACWAV-UHFFFAOYSA-N	298.331	1.635	30	1	CDEF	
N#Cc1cnn(Cc2ccccc2)c1/N=C\N1CCOCC1	13110396	MMGXKEDIZFYPOJ-AQTBWJFISA-N	295.346	1.795	30	1	CDEF	
NCCCCCCCNCCCCCCCN=C(N)N	13742470	XBOOVSVCAFZORW-UHFFFAOYSA-N	285.480	1.709	30	1	CDEF	
N#C[C@@H](C(=O)Nc1ccc(Cl)nc1)C(=O)C1CC1	13760309	YVXBMLOHLRSOHI-SECBINFHSA-N	263.684	1.792	30	1	CDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)/C=C(/C)CC[C@@H]1O	15058793	KNEQPJSDSYNUHP-PFZWGDTHSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
CC1=C2C[C@]3(C)C(=C[C@@]2(O)OC1=O)C(=O)C=C[C@@H]3C	2356335259	WVJLWHMOVUNDMB-UFTIBIJLSA-N	260.289	1.660	30	1	CDEF	
O=C1C=CC(=CNC[C@@H]2COc3ccccc3O2)C=C1	100614643	LNIRHABARANNCG-CQSZACIVSA-N	269.300	1.995	30	3	CDEF	
O=c1n(/N=C/c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@@H]2CC1	102953742	CXWIGQCGZYLJJW-VYBIZCNCSA-N	282.303	1.140	30	1	CDEF	
COC1=CC(=O)c2c(O)c(=CO)c(C=C(C)O)cc2=C1	2356561961	KCYRNVIJRZGEBN-UHFFFAOYSA-N	274.272	1.114	30	1	CDEF	
C=C1CC[C@@H]2O[C@]2(C)C[C@H]2OC(=O)C(=C)[C@@H]2CC1=O	2356621280	USIVAPDVUIPNDQ-QMPIGLIWSA-N	262.305	1.941	30	1	CDEF	
C=CC[C@H]1C[C@@]2(O)C[C@H](C(C)(C)O)OC2=CC1=O	43079345	WTNZYSLGDGRFTH-MRCXROJRSA-N	252.310	1.326	30	1	CDEF	
CC1=CC[C@]23O[C@@]2(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]13	238784912	NBEKTSRQPIJPOV-HGHDYTBCSA-N	264.321	1.423	30	1	CDEF	
O=C(CCCCONC(=O)Nc1ccccc1)NO	95593506	FXWUGUUJGKSWNB-UHFFFAOYSA-N	267.285	1.415	30	1	CDEF	
C=C(CN(C)C)c1nc2cc(F)cc(C(=O)O)c2[nH]1	587191789	ZNBASOQAFUBPBI-UHFFFAOYSA-N	263.272	1.975	30	1	CDEF	
CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2)NC(=NC#N)N1	1772625115	VIAPFWBDABBTRL-AWEZNQCLSA-N	298.346	1.983	30	1	CDEF	
CN(C)c1ccc(C[C@H](N=O)C(=O)NCCS)cc1	169727935	LGAUOZPXRCLFNQ-LBPRGKRZSA-N	281.381	1.476	30	1	CDEF	
COc1ccc(/C=N/n2c(=O)[nH]c3ccccc3c2=O)cc1	1652565	ZTIFMGYGOGUMQK-LICLKQGHSA-N	295.298	1.581	30	1	CDEF	
C#CC[C@]1(C(=O)OCC)C(=O)c2ccccc2N(C)C1=O	1623092	FBXJPBIYHAQSKH-INIZCTEOSA-N	285.299	1.419	30	1	CDEF	
C=CCNc1nc(SC)nc(CCO)c1Cl	28653469	XYFCPJQSJBIPLU-UHFFFAOYSA-N	259.762	1.985	30	1	CDEF	
O=C1C=C[C@]2(O)CC(=O)N(C(=O)C=Cc3ccccc3)[C@@H]2C1	2356434404	QCYNQLVLOBLZFY-PBHICJAKSA-N	297.310	1.087	30	1	CDEF	
C=CCCCCCC=C[C@H](O)C#CC#C[C@@H](O)[C@@H](C)O	2356549436	BEZRAMBFCSSHHE-IXDOHACOSA-N	276.376	1.789	30	1	CDEF	
NC(=S)N/N=C1\CCc2ccc([N+](=O)[O-])cc21	73165253	MKICRIWMZBMNJQ-FMIVXFBMSA-N	250.283	1.078	30	1	CDEF	
CCCCCCCCC[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O	43151637	WVYPOMDXOXCTJU-MQYQWHSLSA-N	259.390	1.182	30	1	CDEF	in-vivo
C[C@@H]1C(=O)C=C2[C@@]13CC(=O)O[C@@H](C3)[C@H](C)[C@]2(C)CO	238761730	OZYHJADBOXHPLS-VDHTUSMASA-N	264.321	1.472	30	1	CDEF	
C=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@@H]3C[C@@H]12	257401609	CYMAWWCMMZZOTB-BKNSQDEOSA-N	262.305	1.390	30	1	CDEF	
CC[C@@](C)(C(=O)CCO)C1=CC(=O)[C@@H](C)[C@H](C)O1	653887611	VLRFDSXMCYGPAS-BHDSKKPTSA-N	254.326	1.862	30	1	CDEF	
C[C@@H]1C(=O)C2=CC(C)(C)C[C@]2(O)[C@@]2(C)C[C@@H](O)[C@@H]12	1857634844	VDPYYBKYFBILOM-VOARXTGESA-N	250.338	1.680	30	1	CDEF	
COC1=CC(=C(S)N2CCOCC2)C=C(OC)C1=O	104026593	WIBIZRINTUBAOO-UHFFFAOYSA-N	283.349	1.103	30	3	CDEF	
CC1=C[C@@H]2[C@H](C(C)C)C[C@H](O)[C@@](C)(O)[C@H]2CC1=O	2356515162	CUKOVMYZAFCJKJ-XXUMUBMXSA-N	252.354	1.926	30	1	CDEF	
O=C(CCCCc1cn(Cc2ccccc2)nn1)NO	96907689	NBFIAILYHAZJFH-UHFFFAOYSA-N	274.324	1.545	30	1	CDEF	
CC1(C)CCC[C@]1(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N	13687518	UXWNBAHZWQFLMZ-ZENOOKHLSA-N	288.395	1.952	30	1	CDEF	
C=C[C@@H]1C[C@@]2(O)C[C@@]3(O)CCC=C[C@@H]3[C@@]2(O)[C@@]1(O)CCC	169370857	XLQFWTFMZMCGBS-YTLBIWTGSA-N	294.391	1.287	30	1	CDEF	
C=C1[C@H]2CC(C)(C)[C@H]2[C@@H](O)[C@@H](O)C(C)=CC[C@H]1O	2356580106	OHURBGRPTJSBFL-XGFWRYKXSA-N	252.354	1.638	30	1	CDEF	
COc1ccc2oc(=O)c(C[C@@H](C)C(=O)NO)cc2c1	28978991	ZKDYQMMAIWPWGK-MRVPVSSYSA-N	277.276	1.486	30	1	CDEF	
C[C@H]1CC(=O)O[C@H]1C(CO)=C1Oc2cccc(O)c2C1=O	2356719331	VDEOWZAVWBRZOK-JKYUHCHBSA-N	290.271	1.165	30	1	CDEF	
Cc1oc(-c2cc(F)cc(F)c2)nc1C(=O)N=C(N)N	40949606	PMGSXRJPMBTDDK-UHFFFAOYSA-N	280.234	1.342	30	1	CDEF	
COc1cccc(CN2CC=C(CCC(=O)NO)C2=O)c1	84739496	BUGVPZATIPVAKF-UHFFFAOYSA-N	290.319	1.249	30	1	CDEF	
O=C(CCCCCCNc1nc[nH]c2ncnc1-2)NO	653805879	YCYCWCRPDFVIPH-UHFFFAOYSA-N	278.316	1.172	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(=N)nn1	587913633	ZQIALGPBLVOPEX-UHFFFAOYSA-N	260.684	1.346	30	1	CDEF	
CC1=CS[C@](O)(c2ccc(C#N)cc2)c2noc(=O)n21	13475261	SZMOMVMESDMRCR-CYBMUJFWSA-N	287.300	1.466	30	1	CDEF	
CO[C@@H]1C(=O)CC[C@](O)(C=O)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	13525025	UKNNCBXEELDDCU-SUJAAXHWSA-N	296.363	1.424	30	1	CDEF	in-vitro
C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O	13747262	LSHQZTYZIYKYSF-WPRPVWTQSA-N	253.323	1.117	30	1	CDEF	
O=C1CCON1CC#CCN1CCc2ccccc2C1	28872665	ASEHPFCAYHRBOZ-UHFFFAOYSA-N	270.332	1.212	30	1	CDEF	
Cc1ccc2c(c1)[n+](=O)c1cc(C#N)c(N)cc1n2O	27215276	LHLQGDFYRWKPQS-UHFFFAOYSA-N	267.268	1.709	30	1	CDEF	
C[C@H]1C(=O)O[B@@-]2(c3ccccc3)Oc3ccccc3C=[N+]12	299844921	ORTVYJXMWGUOSN-YVEFUNNKSA-N	279.104	1.302	30	1	CDEF	
COc1ccc(Cl)cc1C#CC1=C[C@@H](C(=O)O)ON1	587912728	XGXZBHBVOHYGMP-LBPRGKRZSA-N	279.679	1.572	30	1	CDEF	
C[C@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)n1cc(Cl)cn1	587081569	CFQUIEOUNJHFEO-ZCFIWIBFSA-N	298.697	1.555	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(=O)C[C@]1(C)CC[C@@H](O)O[C@H]21	14884272	LBKCMFUBEOROEX-WHPHWUKISA-N	280.320	1.341	30	1	CDEF	endogenous,in-man
C=C(C)[C@]1(O)CC[C@@]2(C)[C@@H](C1)[C@H](C)C[C@@H](O)[C@H]2O	2356324653	SOPONZDWEJCIPZ-QLKXBERHSA-N	254.370	1.862	30	1	CDEF	
COc1cc([C@@H]2C[C@@H]3C(=O)C=C[C@@]34O[C@]24CO)ccc1O	2356389535	YSPZYCRBENTIPL-IRHXVLAXSA-N	288.299	1.143	30	1	CDEF	
CCCC=CC=C[C@@H]1C[C@H](O)[C@H](O)C(=O)[C@H]1C=O	2356583183	MHZVWXOKIRZLCJ-UHXUPSOCSA-N	252.310	1.025	30	1	CDEF	
CC(C)[C@@H]1CC[C@@H](C)[C@@]2(O)C1=CC(=O)[C@@H]2[C@H](C)O	35050021	GLGXNNXIVCZYRB-YRRINSJYSA-N	252.354	1.926	30	1	CDEF	
COc1cc(/C=N\Nc2ncnc3n[nH]cc23)ccc1O	73129039	HRLCKXAUZJCJAZ-BNCCVWRVSA-N	284.279	1.513	30	1	CDEF	
CN1[C@@H]2CC(OC(=O)c3c[nH]c4ccccc34)C[C@@H]1[C@@H]1O[C@H]12	194929163	NVYPANNIKFKQTB-WCVJEAGWSA-N	298.342	1.937	30	1	CDEF	
C=C(C(=O)OC)/C1=C/C=C(/C)[C@@H](O)CC[C@@]2(C)O[C@@H]2C1=O	238757471	KNPCPDRRJCEGQP-ATRFMESASA-N	292.331	1.470	30	1	CDEF	
C=C[C@@H]1C[C@]2(O)C[C@@]3(O)CCC=C[C@@H]3[C@@]2(O)[C@]1(O)CCC	238768664	XLQFWTFMZMCGBS-NQCBRMCBSA-N	294.391	1.287	30	1	CDEF	
C=C(C)[C@@H]1C[C@@H]2OC(=O)[C@@]3(CC[C@H](O)[C@@]3(C)C1)[C@H]2O	238756220	XONBFPSTRZILHJ-YRLDTQBMSA-N	266.337	1.406	30	1	CDEF	
C=CCN1C(=O)[C@@H]2[C@H]3CC(=O)[C@@H](c4ccccc43)[C@H]2C1=O	245377353	JWJDDPODSRGNFT-ZGKBOVNRSA-N	281.311	1.627	30	3	CDEF	
N#C[C@@H](C(N)=O)[C@@H](SCCO)c1ccsc1	1772592267	DMERAZNYLSTHIG-BDAKNGLRSA-N	256.352	1.140	30	1	CDEF	
CC#CC#CC#CC=CC=C[C@@H](COC(C)=O)OC(C)=O	2356468135	RHJDVJNWVZRHNY-KRWDZBQOSA-N	284.311	1.624	30	1	CDEF	
C=C(CO)[C@@H]1Oc2cc(C(C)=O)c(O)cc2[C@H]1OC	2356551619	MCRPKFMBAQSGDE-UONOGXRCSA-N	264.277	1.592	30	1	CDEF	
CC1=CC(=O)[C@@](O)([C@]2(C)CC(=O)CC2(C)C)C1=O	2356728772	USNQVQSHCJPDPF-KGLIPLIRSA-N	250.294	1.211	30	1	CDEF	
COc1cccc(C/N=C2\NCCNC23CCOCC3)c1	46153299	ZNMOGZPSBVZZLW-UHFFFAOYSA-N	289.379	1.336	30	1	CDEF	
C=CCNC(=S)N/N=C1\C(=O)N(C)c2ccc(C)cc21	40380738	FCTRXVBNUIWRRC-VBKFSLOCSA-N	288.376	1.326	30	1	CDEF	
CC(C)[C@H]1CC[C@]2(C)[C@H]3CO[C@]2(CO)[C@H](C=O)[C@H]31	146751651	WSAMOBBNJHGXEQ-QAUDVVSPSA-N	252.354	1.881	30	1	CDEF	
Cc1coc2c1[C@@H]1OC(=O)[C@@]3(CC[C@H]4O[C@@]4(C)C2)O[C@@H]13	238746030	XADIBULSXQTZTI-GIEZYDSUSA-N	276.288	1.817	30	1	CDEF	
C[C@H](C#N)[C@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21	962917295	FTOWYNUNQFDPRK-XOZVTBISSA-N	262.284	1.799	30	1	CDEF	
CN/C(=N/C(N)=O)N[C@@H]1CCCc2cc(C)cnc21	169319380	RPJRLMZOYHJYPU-SNVBAGLBSA-N	261.329	1.011	30	1	CDEF	
C=CCn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncncc21	169320944	WTAIXCYYFNRUKY-UHFFFAOYSA-N	296.286	1.497	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(C)\C=C/[C@H]3O[C@]3(C)C[C@@H](O)[C@@H]12	169661320	XTYQOHXCXBVUDL-CRESGGOASA-N	262.305	1.509	30	1	CDEF	
Cc1ccc2c(c1)C[C@H](C(=O)O)N2C(=O)[C@H](C)CS	28261961	AZTDTNDNDGEVEX-BXKDBHETSA-N	279.361	1.903	30	1	CDEF	
CC1(C)CC(=O)C2=C(O1)[C@]13C[C@@H]1C(C)(C)O[C@@H]3[C@@H](O)C2	2356629372	BRIZKGNSBNBPFG-GOBQXLPFSA-N	278.348	1.957	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)CC[C@@H](O)C(=C)C[C@H](O)[C@H]12	2356748046	PPCUPSGMDOTIMV-RFGFWPKPSA-N	264.321	1.492	30	1	CDEF	
CCOC(=O)CN1C(=O)[C@@H](OC)[C@@H]1C(S)(CC)CC	73162938	JHDDWDFFRMDJLQ-WDEREUQCSA-N	289.397	1.264	30	1	CDEF	
N#C[C@@H]1CS[C@H]2C[C@](N)(c3ccc(F)cc3)C(=O)N21	43064266	DNYOPQPULCIQLP-MDZLAQPJSA-N	277.324	1.177	30	1	CDEF	
CCCCCCCCCNC(=O)n1ccc(=O)[nH]c1=O	95586196	RZUOIEMNIBAUSN-UHFFFAOYSA-N	281.356	1.845	30	1	CDEF	
CC1=C2CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]3(C)[C@@H]2OC1=O	238763410	BPVQNBYPLJDFIA-VLBDWWMKSA-N	262.305	1.535	30	1	CDEF	
COC(=O)C[C@@]1(O)C=C(OC)C(=O)c2ccccc21	5641440	QHYSWWKPAJDXFR-AWEZNQCLSA-N	262.261	1.164	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccccc2)N1	14947532	YUQOEQDQEYHFTG-YCPHGPKFSA-N	299.374	1.701	30	1	CDEF	
C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	2242	NGPDZEACIWDCKX-IUYSZMJMSA-N	264.321	1.470	30	1	CDEF	in-man
NC(N)=NC(=O)c1cccc2c1Cc1ccccc1-2	103241384	RBXHFHLKBFJGMV-UHFFFAOYSA-N	251.289	1.671	30	1	CDEF	
Cn1c(-c2ccccc2C(=O)N=C(N)N)nc2ccccc21	28819116	BVKDOPCLJDYRSN-UHFFFAOYSA-N	293.330	1.654	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](CC(C)=O)O[C@@H]3C[C@H]12	2356428884	AYISIGODMBIKBM-LEBAEOPKSA-N	264.321	1.877	30	1	CDEF	
C=C1CCC2=C(CO)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@H]2C	2356552444	QKZAGVAREZGRQW-RNDSYQBISA-N	264.321	1.184	30	1	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(CO)o1	2356855428	RDEWENFWZAYZDY-RDBSUJKOSA-N	276.380	1.758	30	1	CDEF	
N#Cc1cccc(CC(=O)Nc2sccc2C(N)=O)c1	71316550	GMBDAYLHSGIEMI-UHFFFAOYSA-N	285.328	1.900	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@](C)(O)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12	137466911	WSMKPZGGGQUUQW-RIMRTXSHSA-N	266.337	1.406	30	1	CDEF	
O=C1CSC(N/N=C\CSc2ccccc2)=N1	45290593	GBJQJNKZQJEOHV-SDQBBNPISA-N	265.363	1.984	30	1	CDEF	
COC1=C(OC)C(=O)C2=C(CCc3cccc(O)c32)C1=O	238786491	QJCGEHAYGDYOKJ-UHFFFAOYSA-N	286.283	1.748	30	1	CDEF	
O=C(NO)c1ccc(N2CCN(c3cccnc3)C2=O)cc1	205704075	CFQSWABMYGITKP-UHFFFAOYSA-N	298.302	1.647	30	1	CDEF	
Cc1[nH][n+](C)c(C)c1N[S@@](=O)c1cccc(C#N)c1	1772623887	CZFWQPSFZHYMBV-IBGZPJMESA-O	275.357	1.462	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(=C)[C@@H]1CC[C@@](C)(O)[C@H]21	5842388	ZYFHDRQNUXIRID-MRWSCNBVSA-N	264.321	1.182	30	1	CDEF	
COC(=O)/C=C/C(O)=C/C(=O)COC(=O)c1ccccc1	14448883	BNIGGIYWRUVJRF-GHYOLMRSSA-N	290.271	1.584	30	1	CDEF	biogenic,in-vitro
CC1(C)C=CC(=O)[C@]23C(=O)O[C@@H]4OCC(=CC[C@@H]12)[C@H]43	14586976	CJZUKWREGMGONS-XDYICZGBSA-N	260.289	1.614	30	1	CDEF	endogenous,in-man
Cc1ccc2c(n1)C(=O)C(NCCCCO)=CC2=O	28642182	BBMNHUHAYQFCFN-UHFFFAOYSA-N	260.293	1.015	30	1	CDEF	
O=C(/C=C\c1cc(O)cc(O)c1)[C@H]1CC(O)=COC1=O	103585589	QTRTXOAPDVHYMO-UDSFMNFJSA-N	276.244	1.643	30	1	CDEF	biogenic,in-vitro
CC1(C)C=CC(=O)[C@]23C(=O)O[C@@H]4OCC(=CC[C@@H]12)[C@@H]43	100779682	CJZUKWREGMGONS-AVNXNWIJSA-N	260.289	1.614	30	1	CDEF	endogenous,in-man
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1cncnc1	103251568	LRIWEJZWXQCFNI-JHJVBQTASA-N	255.277	1.479	30	1	CDEF	
CN1C/C(=C\Br)n2c1c(C#N)cc(C#N)c2=O	1857588971	OPXMQMOMUMFUIR-YCRREMRBSA-N	291.108	1.235	30	1	CDEF	
CCCCCCCC/N=C1/SC[C@@H]2[C@H](O)[C@H](O)CN12	1772613455	UZNSOHBBKVVYLF-QHRPLHADSA-N	286.441	1.856	30	1	CDEF	
C=C1[C@H](O)C[C@H]2[C@@H](C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	100776953	IBIJTDJAWRYXRF-YHKHCOGNSA-N	266.337	1.118	30	1	CDEF	endogenous,in-man
CCCCCCCCC[C@H](O)C[C@@H](O)[C@@H](O)C(=O)OC	2356734480	RMZHRCHXTBTPGS-BFHYXJOUSA-N	290.400	1.773	30	1	CDEF	
CC1=C2[C@](C)(CC1=O)[C@H](O)[C@@H]1CC(C)(C)C[C@]21O	2356844234	NSPUTKPKBSIVGV-VFGSGVCASA-N	250.338	1.824	30	1	CDEF	
CC1(C)C[C@@H]2[C@@H](CO)CC[C@H]3O[C@]3(C)[C@H](O)C[C@H]21	35066287	PTIVJDNUAGEGNR-QTPLKFIXSA-N	254.370	1.960	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(=C)[C@@]2(O)C1	139436010	IHXLVZFFYMUXKT-KBXIAJHMSA-N	252.354	1.783	30	1	CDEF	
Cn1c(N)c(/N=C/c2cccc(Cl)c2)c(=O)n(C)c1=O	45389594	OTHVGMWIYREQBE-FRKPEAEDSA-N	292.726	1.070	30	1	CDEF	
C=C1C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@@]2(O)C(=C)[C@@H](O)C[C@@H]12	238745308	QGBCGBJTCUCSJX-LTIBUCPLSA-N	264.321	1.182	30	1	CDEF	
CC1=CC(=O)[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238753385	RLRNZLILBMQDPN-SCPRDEAVSA-N	264.321	1.470	30	1	CDEF	
CC1(C)OB(c2cc(CO)c(N)cc2F)OC1(C)C	957558471	AWHJUCTYQUMXTB-UHFFFAOYSA-N	267.109	1.199	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(CO)=CCC[C@@]1(C)O[C@@H]21	253650442	BAURYGOYSLZFPX-PWNZVWSESA-N	264.321	1.734	30	1	CDEF	
COC1=CC(=O)[C@H]2[C@H]3Cc4ccccc4[C@H]3[C@@H]2C1=O	103011026	QKAJQOCEXLULNU-QOWREQOWSA-N	254.285	1.871	30	1	CDEF	
CCCCCCCCOC1=C(O)O[C@@H]([C@@H](O)CO)C1=O	100820162	HCTMXPDOQOKEOX-JQWIXIFHSA-N	288.340	1.412	30	1	CDEF	
O=C(O)c1ccc(C#C[C@]2(O)CN3CCC2CC3)cc1	62133752	LDNFVXOBUYWBRQ-INIZCTEOSA-N	271.316	1.193	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2CC(=O)C[C@H]12	2356581196	OFCPFJBHYYGYRX-SKOODYCNSA-N	250.294	1.080	30	1	CDEF	
COC1=CC(=O)[C@@H]2c3ccc(O)cc3C=C[C@H]2C1=O	2356581985	RXNBGJKPTPEULT-BXUZGUMPSA-N	256.257	1.801	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)C=C(C)C[C@@H](O)[C@H]12	2356597371	DUDNGOIZUFKVBJ-SYQHCUMBSA-N	264.321	1.492	30	1	CDEF	
CCOC(=O)C#C[C@H](O/C=C/C(=O)OCC)C(C)C	34563384	CCMZNXBJVPHWOE-VMPCVLLUSA-N	268.309	1.671	30	1	CDEF	
COc1ccc(OC)c2c1C(=O)C=C(S(C)(=O)=O)C2=O	95589328	MLQPGNNABCHRPV-UHFFFAOYSA-N	296.300	1.011	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@H](C)[C@H]12	254169501	YGMIBVIKXJJQQJ-XMWOZEQCSA-N	262.305	1.246	30	1	CDEF	in-vitro
COc1cc2c3c(c1)O[C@]1(COC[C@H]1C#N)[C@@H](C2)C3=O	587427338	DFRBGRYLQPKMTE-VPJDZLOFSA-N	271.272	1.351	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)C=CC(=O)[C@@]3(C)O[C@@]213	1708669	GTDIWCITYRGAKM-HSPPOUPDSA-N	262.305	1.631	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(CO)=CCC[C@@]1(C)O[C@H]21	2356524367	BAURYGOYSLZFPX-RGCMKSIDSA-N	264.321	1.734	30	1	CDEF	
O=C1C=C(CCC(C(=O)O)C(=O)O)C(=O)c2ccccc21	40951457	QDKMUEZHEIKUSI-UHFFFAOYSA-N	288.255	1.558	30	1	CDEF	
O=C(CCCCCNC(=O)c1ccc(O)cc1)NO	13472308	JORFILXLFWALBT-UHFFFAOYSA-N	266.297	1.188	30	1	CDEF	in-vivo
C[C@@H]1C[C@H]2C(=O)C(=O)C3=CC=CN4CCC[C@@]2(O)[C@]34C1	14441838	RKKUMJNJOIBLOP-LPGAHRBXSA-N	273.332	1.204	30	1	CDEF	
O=C1C=CC=C/C1=C1/NNC(=S)N1Cc1ccco1	103866590	PBWZSIGMDIDMNV-ZRDIBKRKSA-N	273.317	1.381	30	3	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CO)[C@@H]2C(=C)[C@H](O)C[C@H]12	103277694	LVEDRXPCZZIZMQ-GLBINXAQSA-N	264.321	1.040	30	1	CDEF	
CCCC[C@@H](/C=N/N=C(N)N)NC(=O)OC(C)(C)C	28570632	NIXSFBGVSGMWJR-HVIDBACLSA-N	271.365	1.329	30	1	CDEF	
CN(C)C(=O)C[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	26990006	QIKOWVRMOCHMLP-SWLSCSKDSA-N	288.347	1.652	30	1	CDEF	
C[C@H](C#Cc1ccccc1)COC[n+]1ccn(C)c1/C=N/O	27558365	FKZIQVMDSZCAOB-OAHLLOKOSA-O	298.366	1.783	30	1	CDEF	
CC[C@H](C)[C@H](NOCc1ccccc1)C(=O)NO	28647489	OISVGEVVTLNTBZ-JQWIXIFHSA-N	252.314	1.628	30	1	CDEF	in-vivo
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@@H](O)C=C(C)[C@]12O	2356463434	ZIIYRANJNODLOF-OICBVUGWSA-N	262.305	1.246	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)CC/C=C(\C)C[C@@H](O)[C@@H]12	36428710	DAIIXEWQEXVGNA-NUMPQLNMSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@](C)(O)[C@H]3CC[C@@](C)(O)[C@H]3C[C@H]12	38294908	WSMKPZGGGQUUQW-YRLDTQBMSA-N	266.337	1.406	30	1	CDEF	
CNC(=S)NN=C(c1ccccn1)c1ccccn1	40822630	OEFGBCQLTZFCSA-UHFFFAOYSA-N	271.349	1.323	30	1	CDEF	
CC[S@@](=O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	95587667	LEWRTVJGJKPUPC-FQEVSTJZSA-N	294.328	1.735	30	1	CDEF	
CC1(NC(=O)c2ccc(C#Cc3ccncc3)cn2)COC1	96933574	FQFMFZLRLYMHJU-UHFFFAOYSA-N	293.326	1.395	30	1	CDEF	
C#CCN1CCCN(c2noc3ccccc23)CC1	653700680	BAZXQVOPOXMLOY-UHFFFAOYSA-N	255.321	1.973	30	1	CDEF	
N#Cc1cc2nc([C@H]3CC[C@@H](N)C3)[nH]c2cc1C#N	587247759	YJLLFSOKKYXPBD-GZMMTYOYSA-N	251.293	1.901	30	1	CDEF	
N#Cc1cc(O)cc(-c2nc3ccnc(O)c3[nH]2)c1	587189850	FXASNIZMCSOLID-UHFFFAOYSA-N	252.233	1.908	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C=CN[C@@H]1C	587402542	YZANRSBXPIDNJV-RFAUZJTJSA-N	272.304	1.356	30	1	CDEF	
C=CC1([C@H](N)C(=O)N2[C@@H](C#N)C[C@H]3C[C@H]32)CCCCC1	169347906	VBUZSADDFRYATJ-REWJHTLYSA-N	273.380	1.963	30	1	CDEF	
CC(C)[C@@H]1Cc2c(c(S)n(C)c(=N)c2C#N)CO1	6499146	JRNAXVFWHUVEKN-NSHDSACASA-N	263.366	1.762	30	1	CDEF	
CC=CC=CC1=C(CO)[C@H](O)[C@H]2O[C@]2(CC=C(C)C)C1=O	2356447452	SVKLXDWXEIAYRT-USXIJHARSA-N	290.359	1.845	30	1	CDEF	
COc1ccccc1OC[C@H]1SCCN1C(=O)CS	27562004	XPYPCDPTARPWLH-CYBMUJFWSA-N	299.417	1.905	30	1	CDEF	
C=C1[C@@H](O)C[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)CC[C@H]1O	2356525275	MCRUNOVHQUDYQM-MQYQWHSLSA-N	264.321	1.492	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H]3CO[C@H](O)[C@@](C)(C[C@H]12)[C@@H]3CC	2356859878	TZHQBINEZIOIBW-ROJVCUBYSA-N	266.337	1.875	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3/C=C\C3=C[C@@H](OC3=O)[C@H]12	238739700	DRUYMRSAKYIRAE-PVQSHMGLSA-N	274.272	1.053	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@H](O)C[C@H](C)[C@@]2(O)C1	2356421942	ZPZGGVVOEUMVOB-QFEQQRJNSA-N	254.370	1.862	30	1	CDEF	
CC(=O)CCCC[C@H](O)[C@H]1CCC2=C(CC[C@@H](O)C2=O)O1	2356456579	JXHGVDMSZCJROO-GZBFAFLISA-N	296.363	1.654	30	1	CDEF	
COC1=C(O)O[C@H]([C@@H](O)CSc2ccccc2)C1=O	100908143	YHNOMKUOJQKUBM-GXSJLCMTSA-N	282.317	1.481	30	1	CDEF	
CC(C)(O)[C@@H](O)Cc1ccc2[nH]cc(CC#N)c2c1	2356328045	NJQHAXLRQPTVLF-AWEZNQCLSA-N	258.321	1.908	30	1	CDEF	
C1C[C@H]2O[C@@H]2C[C@@H]1C1OCC2(CC[C@H]3O[C@H]3C2)CO1	100049434	QHOMCUUGNPEUCT-HRDJXZGKSA-N	266.337	1.865	30	1	CDEF	
CCCCCCCCS(=O)(=O)[C@@H](F)S(N)(=O)=O	14276233	FGFSRMHRLWPFLI-SECBINFHSA-N	289.394	1.303	30	1	CDEF	
C/C(=N\NC(N)=S)C1[C@@H]2[C@@H]3[C@@H]4C[C@H]5[C@H]3C[C@@H]2[C@@H]5[C@@H]14	169694263	ALFWJIDUOABPHT-BEAONBGZSA-N	261.394	1.590	30	1	CDEF	
O=C(O)[C@H]1CCCN(CCO/N=C/[C@H]2C[C@H]3C=C[C@H]2C3)C1	1857542310	FFWWPGAEKADGNZ-KZRMJIAUSA-N	292.379	1.998	30	1	CDEF	
C=CCNC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)OC(C)C	4143460	JSVIJARUYPNZRY-QNWHQSFQSA-N	263.337	1.679	30	1	CDEF	
CO[C@]1(C=CC(C)(C)O)O[C@@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O	2356408925	SUSYENDVAPPHFK-RRCSTGOVSA-N	296.363	1.341	30	1	CDEF	
CC(=O)N1/C(=N/C#N)N[C@H]2Cc3ccccc3[C@H]1C2	103204587	SYWATUJVFMZHOM-WCQYABFASA-N	254.293	1.331	30	1	CDEF	
O=[N+]([O-])/N=C1\OCC[C@H]1Cc1ccc(Cl)nc1	103192794	JQONSHDGWOXKDJ-JPPCOQANSA-N	255.661	1.904	30	1	CDEF	
C=CCNC(=O)C(C)(C)N(C(=O)c1cccnc1)C1CC1	28953379	MLGKPXQJSQXANY-UHFFFAOYSA-N	287.363	1.767	30	1	CDEF	
O=C(O)[C@@H]1[C@H]2CCCC[C@@H]2CN1C(=O)CCS	28097025	HPHVSYSJPIGHDU-YWVKMMECSA-N	257.355	1.408	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C#N)cc1	2356585294	LFHFXYGEGHRQRJ-PVAVHDDUSA-N	293.370	1.632	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCC[C@]1(C)O[C@@H]21	2356630779	DAIIXEWQEXVGNA-JYKNGBAOSA-N	264.321	1.733	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3[C@H](O)C[C@]2(C)C=CC1=O	66099257	LUHMMHZLDLBAKX-XHNSQYHFSA-N	262.305	1.390	30	1	CDEF	
CC(=O)N(O)C[C@H]1C[C@@]1(c1ccccc1)P(=O)(O)O	40763471	DKLANOGEGNSBII-NEPJUHHUSA-N	285.236	1.317	30	1	CDEF	
C=C[C@H]1C[C@@]2(O)C[C@@]3(O)CCC=C[C@@H]3[C@]2(O)[C@]1(O)CCC	195363584	XLQFWTFMZMCGBS-JQVOGXOBSA-N	294.391	1.287	30	1	CDEF	
C=C1[C@@H](O)CC/C(C)=C/[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@H]1O	238773578	FVOPNOOQXZXYRT-POIMHKNOSA-N	266.337	1.572	30	1	CDEF	
O=C1CC[N+]2=Cc3ccccc3O[B@-]2(c2ccccc2)O1	299844942	XIVQWSSPCHOGTH-QGZVFWFLSA-N	279.104	1.303	30	1	CDEF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587233767	AHASWALVXASGPP-UWVGGRQHSA-N	265.276	1.156	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(C(=O)C=CO[C@H]1C)[C@@H](C2)C3=O	587448141	BRALDWIWGYYLBD-LFZOIZTFSA-N	286.283	1.683	30	1	CDEF	
C#Cc1ccc(C)c(C(=O)NCCN2CCOCC2)c1	1857591990	QZUFEBIJIAZNHN-UHFFFAOYSA-N	272.348	1.038	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(CC[C@H](C)O)[C@@H](C)[C@H](O)C[C@@H]12	15118943	CRJYIDXYIZSNHX-KRPOXCCQSA-N	266.337	1.572	30	1	CDEF	
COc1cc(O)c2c(c1)[C@H](O)[C@H]1C[C@@H](C)OC=C1C2=O	2356334837	OCAHDNBHANRMSH-UKXBGOPOSA-N	276.288	1.939	30	1	CDEF	
C=C1[C@@H]2[C@H](OC)[C@@]3(C=O)[C@@H](CCC[C@]13C)[C@H]2CO	2356354825	BAGCUEZMLLBELR-MNQBEEPXSA-N	250.338	1.801	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)CC/C(C)=C/[C@@H](O)[C@H]12	104370878	YMNZWKHEJQGPIA-QXRGWUHLSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
CC(=O)NCC/N=C(\N)Nc1c(Cl)cccc1Cl	29203038	CCCGEXCTPVMJLE-UHFFFAOYSA-N	289.166	1.856	30	1	CDEF	
CC(C)C(=O)N[C@@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C	29390357	QXLQSJHPUAIFAV-ZIAGYGMSSA-N	288.347	1.903	30	1	CDEF	
N#C[C@@H]1CS[C@H]2C[C@](N)(c3ccccc3)C(=O)N21	35787010	JLVIFCRNCBRFRS-MDZLAQPJSA-N	259.334	1.038	30	1	CDEF	in-vivo
C=C[C@H]1CC[C@]2(O)[C@](C=C)(C1)C[C@@]1(O)C[C@H](O)C=C[C@]21O	195361520	PTICJLVVHGYEPQ-QEOLJSOUSA-N	292.375	1.063	30	1	CDEF	
CC(C)C[C@H](NC(=O)OCC1CCCC1)C(=O)NCC#N	82065222	SARNWLWDKRQGDH-ZDUSSCGKSA-N	295.383	1.957	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)C=C[C@@]3(C)O[C@@]213	40940271	QILBTSPMVUQHNY-ABVBFRSVSA-N	262.305	1.343	30	1	CDEF	biogenic
CC1=CC(=O)[C@@H](O)[C@H](C)[C@@]12CC[C@@H]([C@@](C)(O)CO)C2	230092143	DQOOWVDEQWNBKX-FONWIUJUSA-N	268.353	1.042	30	1	CDEF	
C=C1C(=O)O[C@H]2C3=C(C)C(=O)CC[C@@]3(CO)CC[C@H]12	238745812	DLHNHFIJGPTSHL-WDBKCZKBSA-N	262.305	1.536	30	1	CDEF	
C=C1C[C@H](O)[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238767873	DIFWDYWGFQATQG-UXJUNDEPSA-N	266.337	1.262	30	1	CDEF	
C=CCNC(=O)[C@@H]1C[C@H]2Cn3c(nc4ccccc43)[C@H]2N1C	263591830	FRRADMUJMLHDED-CQDKDKBSSA-N	296.374	1.714	30	3	CDEF	
N=C(NOC(=O)c1ccccc1)c1ccc2nonc2c1	653692120	JOSIFKLEUYHCLQ-UHFFFAOYSA-N	282.259	1.910	30	1	CDEF	
O=C(O)[C@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1	15768237	WIWOKKIPMGOHHK-QWHCGFSZSA-O	289.267	1.242	30	3	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](O)/C=C(/C)CCC1=O	169341175	VHFDUPDINCLGLT-ACXRNVQBSA-N	262.305	1.701	30	1	CDEF	
N#CCC(=O)N1CCC(Oc2ncnc3[nH]ccc23)CC1	1857653741	BIYUABRNGIPRBA-UHFFFAOYSA-N	285.307	1.241	30	1	CDEF	
CC(C)C[C@@H](N[P@@](C)(=O)c1ccccc1)C(=O)NO	13782650	VERLVIKCRNRVAE-BLVKFPJESA-N	284.296	1.730	30	1	CDEF	
NC(=O)CCSC1=CC(=O)c2ccccc2C1=O	1560587	YNNYCPRGHNXWTE-UHFFFAOYSA-N	261.302	1.558	30	1	CDEF	
O=C1C[C@H]2C[C@@H]3O[C@@H]3[C@H]3c4cc5c(cc4C(=O)N1[C@@H]32)OCO5	6499890	KDZJEULNTPVKAH-YJMAHMERSA-N	299.282	1.041	30	1	CDEF	
COC(=O)NC1=N[C@H]2C=C(C(=O)c3ccccc3)C=C[C@H]2N1	29318300	JDAQAJZGRORFPQ-OLZOCXBDSA-N	297.314	1.418	30	1	CDEF	
CNC(=O)N[C@@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C	29388639	NTHFQYTXUDYNHH-VXGBXAGGSA-N	275.308	1.060	30	1	CDEF	
C=CC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCCC1	28460569	VBUZSADDFRYATJ-YIYPIFLZSA-N	273.380	1.963	30	1	CDEF	
COC1=CC(=O)c2c(OC(C)=O)cc(C)cc2C1=O	26839801	KMFBIVHIIIYIEC-UHFFFAOYSA-N	260.245	1.830	30	1	CDEF	
CO[C@@H]1[C@]2(C)[C@H](C)CCC[C@]2(O)C[C@]23OC(=O)[C@H](C)[C@]12O3	2356737431	RCRSNYJKAOYZJJ-RRHIHYFLSA-N	296.363	1.621	30	1	CDEF	
C[C@@H]1CC(=O)C=C2CCC([C@@](C)(O)CO)=C[C@]21C	2356804129	XRCGRSDSMPDFDA-ONERCXAPSA-N	250.338	1.992	30	1	CDEF	
O=C1C=CC2(C=C1)O[C@H]2[C@H]1Oc2cc(O)ccc2C1=O	62236517	TYTGARXNZIJWFO-KBPBESRZSA-N	270.240	1.169	30	1	CDEF	in-vitro
O=C(NO)[C@@H](Cc1ccccc1)C(=O)NCc1cccnc1	35270139	QPKJKGWAJHQVKF-AWEZNQCLSA-N	299.330	1.062	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](OC)CC(=O)[C@@]3(C)[C@@H](O)[C@H]12	73139236	FAIKGOKPMORPNZ-HFOVEJHBSA-N	294.347	1.095	30	1	CDEF	in-vitro
N#CN/C(=N\[C@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(N)nc1	253633259	IGOWUPPVYHMIRR-NHCYSSNCSA-N	270.340	1.691	30	1	CDEF	
O=C1C=CC=C/C1=C\NNC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2	263591797	VKTAECFZKTXBLH-CTANNQCISA-N	289.404	1.723	30	3	CDEF	
C=C(C)[C@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)[C@H](O)C[C@@H]2C	473083453	OCZNKZTZGZPZCU-MGZPQWHJSA-N	250.338	1.846	30	1	CDEF	
N=C(N/N=C/c1cccc(O)c1)N/N=C/c1cccc(O)c1	653739785	TURAPEARXMRKDQ-BEQMOXJMSA-N	297.318	1.580	30	1	CDEF	
N#Cc1cccc(-n2nnnc2-c2ccc3c(c2)OCO3)c1	4375552	COTDLAVPRIRNBA-UHFFFAOYSA-N	291.270	1.930	30	3	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C=C(C)CC[C@@H]1O)OC(=O)[C@@H]2C	2356419078	GRUOWKYRKACQKC-IKOXMDCHSA-N	266.337	1.572	30	1	CDEF	
CC(=O)[C@@]1(O)CCC(C)(C)[C@]12C=C(O)C(=O)CC2	2356723350	FYMHINMBSOOGLD-KBPBESRZSA-N	252.310	1.918	30	1	CDEF	
COc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)cc1	45300422	XIQVXNJSPIMGQQ-UHFFFAOYSA-N	281.275	1.381	30	1	CDEF	in-vitro
CN1CCN(CC#C[C@](C)(O)[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1	169303903	NMRATWUQSMHHTO-VQHPVUNQSA-N	274.408	1.200	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](CO)CCC=C(C(=O)OC)CC[C@H]12	2356450487	WMFALZHZUSDAPF-IACUBPJLSA-N	294.347	1.756	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1C[C@@H]1[C@H](CC[C@]1(C)O)[C@]1(C)O[C@H]21	2356394738	FRZROEXQZHRNOE-CZLSZRIGSA-N	266.337	1.503	30	1	CDEF	
COc1cc(CO/N=C/[C@H]2CN3CCC2CC3)on1	26717401	LNNSWYBPJULPGV-NGPAHMQLSA-N	265.313	1.527	30	1	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)CCC	2356319711	ZULSJSWGYSXEHR-FRRDWIJNSA-N	272.414	1.212	30	1	CDEF	
CC#CC#CC=C1C=C[C@@]2(OCCC[C@H]2OC(C)=O)O1	2356546034	WYXAFJMQIZAQRG-HZPDHXFCSA-N	272.300	1.922	30	1	CDEF	
CC=CCCC[C@H](C)C(O)=C1C(=O)[C@H]([C@H](C)O)N(C)C1=O	2356643052	DRDBTDHUTFJYHV-GVXVVHGQSA-N	295.379	1.972	30	1	CDEF	
Nc1cccc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)c1	195519211	UBRFNYGSYMHYIM-FNORWQNLSA-N	279.104	1.383	30	1	CDEF	
C[C@@H]1C(=O)CC[C@@H](C)[C@]2(O)C=C(C(C)(C)O)C(=O)[C@@H]12	84713493	WTUUXOKSFWSVCT-YGDJUROISA-N	266.337	1.249	30	1	CDEF	
COC(=O)[C@@H]1C[C@H]2C(=O)C=C[C@@H]1N2Cc1ccccc1	84588935	VMMQYTHXDMPLMX-RDBSUJKOSA-N	271.316	1.558	30	1	CDEF	
C=C(C)[C@H](O)Cc1c(O)cc(OC)c(C=O)c1O	238750055	AQXQDGIVXNVZJB-SNVBAGLBSA-N	252.266	1.398	30	1	CDEF	
C[C@@H]1C/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1	5763461	UCKXWYAPJJITRZ-BYDTYLDUSA-N	262.261	1.715	30	1	CDEF	
O=C(NO)c1cnc(NC2(c3ccccc3F)CC2)nc1	166622520	LMGWUCSZOHZGGW-UHFFFAOYSA-N	288.282	1.836	30	1	CDEF	
C=CCCCC[C@H](O)[C@@H]1O[C@H]1[C@@H](O)C#CC#CC#CC	2356407660	HMFCXRLNWPJANM-QAETUUGQSA-N	272.344	1.252	30	1	CDEF	
Cc1nnc2sc(N/N=C/c3ccccc3)nn12	6004648	UVVKBPXCVLOPED-KPKJPENVSA-N	258.310	1.940	30	1	CDEF	
O=C1C(Cl)=CC(Cl)=C/C1=C\Nc1ncn[nH]1	103649570	DGQSWESAXXCXBP-HWKANZROSA-N	257.080	1.929	30	3	CDEF	
C=CCc1c(C(=O)OC)[n+]([O-])c2cc(C)c(C)cc2[n+]1[O-]	28096402	MBPIUFXCUBMUEF-UHFFFAOYSA-N	288.303	1.239	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC=C(CO)C[C@H](O)[C@H]12	2356475695	MNNRTPWGLCQIFY-PCDDKUFXSA-N	264.321	1.350	30	1	CDEF	
CO[C@]1(O)C[C@@H]2C=CC(=O)[C@@H](C)[C@]2(C)CC1=C(C)C(=O)O	2356479531	UHHGRWMKYDCKAJ-LZJQFABFSA-N	294.347	1.914	30	1	CDEF	
C#C[C@H](O)[C@H](O)CC=C[C@@H]1CC[C@@H](CC)[C@H]2CCCN12	2356546140	BJZNKVVNWYSPBY-OVYGPGRDSA-N	277.408	1.941	30	1	CDEF	
C=C1C(=O)O[C@H](CC(=O)C=CC(C)=O)[C@H]1CCC(C)=O	2356666301	VNOAOFGIURPXMV-UONOGXRCSA-N	278.304	1.558	30	1	CDEF	
C=CCON(C(=O)c1ccc([N+](=O)[O-])cc1)[C@@H]1CC(=O)N1	653726627	QQFBQFSWHNRJBC-LLVKDONJSA-N	291.263	1.001	30	1	CDEF	
CCCOc1ccc(-n2cc(C(=O)O)nn2)cc1C#N	1772582586	VRYITVOLVJXHSJ-UHFFFAOYSA-N	272.264	1.626	30	1	CDEF	
C=CCNC(=O)N1C[C@@H](C)C(=O)Nc2ccccc21	5854123	ZXIBKDQWFZDUMS-SNVBAGLBSA-N	259.309	1.977	30	1	CDEF	
CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1[C@@H](N)C#N	13781002	FCTXPXRKXJGPBT-OFQRWUPVSA-N	271.364	1.664	30	1	CDEF	
C=C1CO[C@H](c2c(OC)ccc3ccc(=O)oc23)[C@@H]1O	2356376061	NTKZVMCLJUKOBI-UKRRQHHQSA-N	274.272	1.790	30	1	CDEF	
C[C@@]1([C@H](OC(=O)c2cccc3ccccc23)C(N)=O)CO1	26482866	WFELRYQTJNDKES-CJNGLKHVSA-N	285.299	1.639	30	1	CDEF	
C=C1[C@H](C(=O)C=C(C)C)O[C@H]2[C@H](O)[C@@](C)(O)CC[C@H]12	2356478091	RIXLJEHCUPAPRJ-OLOXDWRXSA-N	266.337	1.367	30	1	CDEF	
CCCCCC=CC1=C(CO)C(=O)C[C@@H](O)[C@H]1O	2356717480	STNLGQLIXQWBJR-KGLIPLIRSA-N	254.326	1.106	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccccc1	2356837768	LMSPGVOIVMJFKE-KBMXLJTQSA-N	268.360	1.760	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)CC[C@H]1O	85508516	LVABKRFKENTQBT-SYPGZIFDSA-N	266.337	1.406	30	1	CDEF	biogenic,in-vitro
CC1=CC(=O)C(=C(C)C)C[C@@H](O)[C@@](C)(O)CC[C@@H]1O	255193359	AGMVUQMPIYDZOG-CFVMTHIKSA-N	268.353	1.495	30	1	CDEF	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1ccoc1	1772606758	HAOTYDFJQFTPPW-NSHDSACASA-N	274.280	1.188	30	1	CDEF	
[N-]=[N+]=Nc1nccc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	29218846	JWLAIVKYAVXDES-DJLDLDEBSA-N	276.256	1.014	30	1	CDEF	
CCNC(=O)N[C@@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C	29388634	LXTFFGMHKXALCY-CHWSQXEVSA-N	289.335	1.450	30	1	CDEF	
CC1(C)C[C@@H]2[C@H](O)C(CO)=C3C(=O)C[C@]3(C)[C@H]2C1	2356601415	VDVUBXWVLRLNLQ-LGRMDKJXSA-N	250.338	1.681	30	1	CDEF	
CC=CCCC(=O)CC1=C(C)C(=O)[C@](C)(O)[C@H](O)C1	2356815876	CWFBVTSRJIREEZ-UKRRQHHQSA-N	266.337	1.703	30	1	CDEF	
CC(=O)N(O)CC[C@@H](c1ccccc1C#N)P(=O)(O)O	72108031	ICXSTNFZUOXNJW-LBPRGKRZSA-N	298.235	1.405	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/CO)CC[C@H]12	33832444	BAURYGOYSLZFPX-YHRHXNEOSA-N	264.321	1.734	30	1	CDEF	
N#C[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2C[C@H]3C=C[C@]21O3	36386580	ULKNHTUXGNRTJP-NYTXWWLZSA-N	266.300	1.635	30	3	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC(=O)C=C(C)[C@]3(O)C[C@H]12	238754173	QGERVCWHOOSNLS-QHSBEEBCSA-N	262.305	1.535	30	1	CDEF	
C=C1C[C@H](NCCCCCCCC)[C@H](O)[C@H](O)[C@H]1O	253883983	QRDFEMRIALCKEO-ZQDZILKHSA-N	271.401	1.348	30	1	CDEF	
C=CCN1C(=O)S[C@H](Cc2nc3ncc[nH]c-3n2)C1=O	587038308	GTLNZULESFJDCQ-SSDOTTSWSA-N	289.320	1.097	30	1	CDEF	
N#Cc1cc2nc(-c3cncc(N)c3)[nH]c2cc1C#N	587254343	NADXNKMDAVWDIW-UHFFFAOYSA-N	260.260	1.950	30	1	CDEF	
C=CCSC1=CC(=O)C(N[C@H]2CC[C@H](O)CC2)=CC1=O	1857647400	QOYHNSAEUGYCHH-XYPYZODXSA-N	293.388	1.718	30	1	CDEF	
CCCCNCC(=O)Nc1ccc(C(N)=NO)cc1	1772582717	BCYKYTOECAVQJK-UHFFFAOYSA-N	264.329	1.109	30	1	CDEF	
O=C1C=CC(=CNN2CCN(Cc3ccccc3)CC2)C=C1	13130506	CRRKEEWPLNZSJV-UHFFFAOYSA-N	295.386	1.888	30	3	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C=C[C@](C)(O)[C@@]12O	13326440	AVGKKZWHSWAMGC-HQRZJTNHSA-N	262.305	1.246	30	1	CDEF	
CC#CCCn1ncc2c(N)c(C(=O)NCC3CC3)cnc21	26576552	VFCRZJPJNQWLFQ-UHFFFAOYSA-N	297.362	1.567	30	1	CDEF	
COc1ccc2c(c1OC)O[C@@]1(C)C[C@H]2N/C(=N/C#N)N1	103206076	MRXPYJVYRYEXIU-OTYXRUKQSA-N	288.307	1.273	30	1	CDEF	
C[n+]1c(-c2ccc(/C=N/NC(=N)N)cc2)cn2c1CCCC2	26839300	UHLYHAWAGQDKNI-VXLYETTFSA-N	297.386	1.133	30	1	CDEF	
C=C1[C@H](C(=O)C(C)C)O[C@H]2[C@H](O)[C@](C)(O)CC[C@H]12	2356453249	SEVJOWSZAADOIH-JTDRMQGGSA-N	254.326	1.057	30	1	CDEF	
COC(=O)[C@@H](C)C1=CC(=O)[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1O	238779153	SIPXFWRRIRKJRD-KPZJGCQBSA-N	296.363	1.223	30	1	CDEF	
CC(=O)O[C@H]1[C@@H](O)CC2=CC(=O)C(O)=C[C@]2(C)[C@H]1C	473081181	AFFMEDQFAMVRQH-FUVDCDGWSA-N	266.293	1.276	30	1	CDEF	
C=CCc1cccc2nc([C@@H](N)CP(=O)(O)O)[nH]c12	586923620	VUEDDRDMBIERGF-VIFPVBQESA-N	281.252	1.469	30	1	CDEF	
S=C(N/N=C\c1ccccn1)N[C@H]1C[C@@H]2C=C[C@@H]1C2	169293696	FDGNWURDHJXDAX-CTNNEKGLSA-N	272.377	1.844	30	1	CDEF	
C=CCOC[C@@H](O)C[S@+](O)Cc1ccccc1	3680890	GTPMQRAAVRKHGG-DYVFJYSZSA-N	255.359	1.841	30	1	CDEF	
CN1/C(=N/C#N)N[C@@]2(C)C[C@H]1c1ccc(F)cc1O2	103175271	OGVHNILYZFPOOM-GXFFZTMASA-N	260.272	1.738	30	1	CDEF	
COC1=C(O)O[C@H]([C@H](O)CSc2ccccc2)C1=O	100908135	YHNOMKUOJQKUBM-MWLCHTKSSA-N	282.317	1.481	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1C[C@@H](O)C(=O)[C@]12C	28964074	XCOWSXJLBZJEMH-FBRYINLUSA-N	264.321	1.470	30	1	CDEF	biogenic
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNCc1ccccn1	2356814488	CIFWPQIVKOLNRB-DZKIICNBSA-N	255.365	1.515	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12	238732710	ICKWITMQEROMDG-HPTOEJAUSA-N	264.321	1.326	30	1	CDEF	
CO[C@@]1(/C=C\C(C)(C)O)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O	238781600	SUSYENDVAPPHFK-KTLYBXNBSA-N	296.363	1.341	30	1	CDEF	
N#Cc1nc2nc([C@H]3C[C@@H]3C(F)(F)F)[nH]c2nc1C#N	587093489	NPOZNIFXXSNRLW-WHFBIAKZSA-N	278.197	1.762	30	1	CDEF	
N#Cc1nc(Cl)cc2nc(-c3c[nH]c(=N)nc3O)[nH]c12	587253832	RHINMLVBLFUKLZ-UHFFFAOYSA-N	287.670	1.058	30	1	CDEF	
CC1=CC(=O)C(=C(C)C)C[C@@H](O)[C@@](C)(O)CC[C@H]1O	255193363	AGMVUQMPIYDZOG-YUELXQCFSA-N	268.353	1.495	30	1	CDEF	
O=C(O)CC/N=C/c1c(O)oc2ccccc2c1=O	8381870	UMHKTDNREFKYNZ-VGOFMYFVSA-N	261.233	1.392	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)C=C[C@@H]3O[C@@]3(C)C[C@@H](O)[C@@H]12	254169442	XTYQOHXCXBVUDL-VVSAWPALSA-N	262.305	1.509	30	1	CDEF	
C[C@H](/N=C(\NC#N)Nc1ccc(N)nc1)C(C)(C)C	13600709	PGSJWOXCTWEYIM-VIFPVBQESA-N	260.345	1.937	30	1	CDEF	
C[C@]12CC[C@@H]3O[C@]3(C)[C@H]1CC1=C(CO)C(=O)O[C@@H]1C2	2356414332	UGCPKLPTHVFLMC-CYHVGBIXSA-N	264.321	1.568	30	1	CDEF	
C=C1[C@H](O)CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@H]1O	2356397588	FVOPNOOQXZXYRT-FZGMBXNASA-N	266.337	1.572	30	1	CDEF	
COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1cccs1)[n+]2[O-]	58534114	ZSFFENNYLLFMHS-UHFFFAOYSA-N	299.311	1.715	30	1	CDEF	
C=C1[C@H](O)C[C@H](O)C(C)(C)[C@]12CC=C(CO)CC2	2356323438	KYEPXJWFBINNCW-IPYPFGDCSA-N	252.354	1.783	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@@H](O)C(C)=O)=CC[C@@H]12	2356331581	KQQJHYGPRJWZEY-VGYUKGMSSA-N	250.294	1.390	30	1	CDEF	
CCNc1cc(-c2c[nH]c(C/N=C(\NC)NC#N)n2)ccn1	26271007	VZLAPCSWKOHVFJ-UHFFFAOYSA-N	298.354	1.050	30	1	CDEF	
N#Cc1c2c(c[nH]c1=O)[S@@](=O)c1ccccc1N2	27988110	PPLWUMWPXQFSGS-GOSISDBHSA-N	257.274	1.470	30	1	CDEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)NC1CCCCC1	2356845625	OGTAPNLWPSAEHA-DZKIICNBSA-N	289.423	1.962	30	1	CDEF	
CC1=C(C)C(=O)C2=C(C#CCCC[C@H](O)C#C2)C1=O	43241818	LGQCEKUMJFCTJN-LBPRGKRZSA-N	254.285	1.323	30	1	CDEF	
CN(CC#N)Cc1cc([N+](=O)[O-])c2cccnc2c1O	95594997	DYZSFVHDXAZQPT-UHFFFAOYSA-N	272.264	1.804	30	1	CDEF	
N#Cc1cc(-c2nc3cc(N)c(N)cc3[nH]2)ccc1O	587187956	LBAYICOVHXYZHW-UHFFFAOYSA-N	265.276	1.972	30	1	CDEF	
N#Cc1cccc2nc([C@H](O)C3CCOCC3)[nH]c12	586914110	SWSDHQJVPWTWPQ-CYBMUJFWSA-N	257.293	1.895	30	1	CDEF	
Cc1cc2c(cc1F)[C@]1(NCC2)C(=O)C=CN(C)[C@@H]1C	962146269	NNQXUFIXKCJDSU-BZNIZROVSA-N	274.339	1.892	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)/C=C\[C@H]3O[C@]3(C)C[C@@H](O)[C@@H]12	1772586865	XTYQOHXCXBVUDL-KXQTUNCYSA-N	262.305	1.509	30	1	CDEF	
C/C1=C\C[C@@H](C(C)C)[C@@H](O)[C@@H]2O[C@@]2(C)C[C@@H](O)[C@@H]1O	169292480	UOUMJKKOPWRYPB-XBBILRTLSA-N	270.369	1.239	30	1	CDEF	
O=C1CSC(N/N=C/c2cc(Cl)ccc2O)=N1	6240426	CBYKZDODYSIEFB-UUILKARUSA-N	269.713	1.599	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1C[C@@H](O)/C(C)=C\CC[C@@]1(C)O[C@H]21	5566224	RZUCCKARTVHQBW-OKSPISFVSA-N	264.321	1.733	30	1	CDEF	
CC(C)=CC(=O)C[C@H](C)[C@H]1C[C@@H](O)[C@@](C)(O)[C@@H]2O[C@@H]12	100782379	YFDIAFVTFRYMNI-MMKLUXSESA-N	268.353	1.447	30	1	CDEF	endogenous,in-man
OCC/N=C(\O)c1cccc(-c2cccc3nncn23)c1	61902993	NRKOTTMJVXPJTQ-UHFFFAOYSA-N	282.303	1.693	30	3	CDEF	
CC1=CC[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@]4(CO4)[C@@H]3[C@@H](O)[C@]12C	2356690842	MTMUBVNPPBHFNU-NKKNWLJQSA-N	278.348	1.670	30	1	CDEF	
C=C1C(=O)O[C@@]23C[C@H]1CCC(C)=C2C(=O)C=C3CO	2356725913	NVNSSKPUCUYVAF-MEBBXXQBSA-N	260.289	1.456	30	1	CDEF	
CN1C(=O)[C@@H](CC(=O)NO)Sc2ccccc21	29244995	HTOKZQYVLHRUDM-SECBINFHSA-N	252.295	1.019	30	1	CDEF	
C[C@]12C=C(O)C(=O)C=C1c1cccc(O)c1C(=O)O2	45349432	YXHIINRNTKTBDX-AWEZNQCLSA-N	258.229	1.729	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@H]12	238761934	AEWOONBLAKEKSC-WWRXHXRLSA-N	264.321	1.038	30	1	CDEF	
N#Cc1cccc(-n2cc(C(=O)c3ccccc3N)nn2)c1	96270221	DVZHGHIYWRPKCX-UHFFFAOYSA-N	289.298	1.952	30	1	CDEF	
N#C[C@@H]1CNC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524842	LZWYNWFRFKMKKC-DIFFPNOSSA-N	296.326	1.539	30	1	CDEF	
C[C@]1([C@@H]2CO2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962902816	VMLJWZIABZUGOR-GVXVVHGQSA-N	251.257	1.039	30	1	CDEF	
CC1=CC(=O)[C@@]2(CO1)NCCc1cc(C)c(F)cc12	962294332	BYFPGHTZCZYBAC-HNNXBMFYSA-N	261.296	1.978	30	1	CDEF	
COC(=O)[C@H](C[N+](=O)[O-])C1=C(O)CC(C)(C)CC1=O	200548502	JFXGQEVXEAJJLV-SSDOTTSWSA-N	271.269	1.254	30	3	CDEF	
N#Cc1[nH]c(=O)n(-c2cccc3ccccc23)c1N	1638901	ZVXSIDBMYNAEMC-UHFFFAOYSA-N	250.261	1.773	30	1	CDEF	
C=CCCCCC[C@@H]1O[C@@H]1[C@@H](O)C#CC#C[C@@H](O)C=C	2356380657	NKGWFRVETAKVNX-LUKYLMHMSA-N	274.360	1.805	30	1	CDEF	
C=C1[C@H](O)C[C@]2(O)C[C@]3(O)CC(C)(C)C[C@@H]3[C@]12C	2356382847	PSEULUATZOYLED-NXRJPMIISA-N	252.354	1.616	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C3C[C@@H](O[C@H]3OC)[C@@H]12	2356465419	RVQKTCMSRMXNIH-HGTKMLMNSA-N	292.331	1.485	30	1	CDEF	
C=C(C)[C@@H](O)COc1ccc(CC(=O)OC)cc1	2356717386	PYYHOQKLLMMOGK-ZDUSSCGKSA-N	250.294	1.718	30	1	CDEF	
C=C1[C@@H](O)O[C@@H]2C[C@]3(CO)[C@@H](CC[C@H](C)O)[C@@H]3C[C@H]12	238777750	RAWAVFOURLCRGU-XNHRIATISA-N	268.353	1.056	30	1	CDEF	
CC(=O)[C@@H]1C(=O)CC[C@@]23O[C@H]2[C@H](O)C[C@H](C)[C@@]13C	238760820	DCQOYCOHCRMNKO-JZKQEANTSA-N	252.310	1.099	30	1	CDEF	
C=C1CC/C=C(/CO)C(=O)C[C@@H]2[C@H]1C[C@]2(C)CO	238758556	YFJGKPLRMWQNGT-UUEOHABQSA-N	250.338	1.849	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@H](O)[C@@H]3O[C@]3(C)[C@@H]12	238774248	QHQLGIQQPRVTCT-POWGRMHPSA-N	262.305	1.343	30	1	CDEF	
CCOC(=O)[C@@H]1[C@H](C)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N	254216455	JEKQTGLFMVGNGE-DIUUZDHRSA-N	286.291	1.125	30	1	CDEF	
N#Cc1nc2nc([C@H]3CC[C@@H](O)CC3)[nH]c2nc1C#N	586895977	DPLORECMOQVLSR-OCAPTIKFSA-N	268.280	1.115	30	1	CDEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2c[nH]c(=N)[nH]c-2n1	587190980	LZYBTEGGMVUALJ-MRVPVSSYSA-N	280.291	1.729	30	1	CDEF	
CON=C1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1	1857768336	DRCCIXJSMVPGBR-UHFFFAOYSA-N	267.241	1.426	30	1	CDEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1ccncc1)C2	13474731	LZRALQXOSKTRCJ-GPIITSRYSA-N	294.362	1.493	30	1	CDEF	
CN(CC#CCN1CCCC1)C(=O)CCCCCN	27857637	CKVPQNZUOBHAGZ-UHFFFAOYSA-N	265.401	1.063	30	1	CDEF	
COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@@H]4[C@H](C2)N(C)CC[C@]314	100580003	XYYVYLMBEZUESM-RTRLTSMRSA-N	297.354	1.709	30	1	CDEF	
N#Cc1cnc(Nc2cc(N3CC[C@@H](N)C3)ncn2)s1	28570673	FHVQNINHKOYUII-MRVPVSSYSA-N	287.352	1.086	30	1	CDEF	
CN(C)Cc1ccccc1-c1csc(N=C(N)N)n1	27630930	XYTPJUMQLCPSRN-UHFFFAOYSA-N	275.381	1.777	30	1	CDEF	
CC(C)[C@@H]1C[C@H](O)[C@H](C)[C@@H]2CC[C@H](O)[C@]3(C)O[C@@]123	2356649369	KALHVLRQNHIJOX-SRROXJQHSA-N	254.370	1.958	30	1	CDEF	
CC(=O)N(O)C/C=C(/c1ccccc1)P(=O)(O)O	28951381	IKKGSFKTCSQNFP-XFFZJAGNSA-N	271.209	1.443	30	1	CDEF	
CC1=C2C[C@]34O[C@]3(C)C[C@@H]3N[C@]34[C@H](C)C[C@H]2OC1=O	2356795423	LZWWEWXPJDKRIW-KVRVAQORSA-N	261.321	1.300	30	1	CDEF	
CN(CCCCc1ccccc1)C(=O)CC(=O)NO	35275524	NZHWCQMBNWYBSR-UHFFFAOYSA-N	264.325	1.363	30	1	CDEF	
O=C1C=C(O)C(=O)C(c2c[nH]c3cc4c(cc23)OCO4)=C1O	43284897	IJGPXIQHSNLJRM-UHFFFAOYSA-N	299.238	1.759	30	1	CDEF	
C[C@]1(C=O)C(=O)CC[C@]2(C)[C@@H]3CC(=O)O[C@H]3CC[C@H]12	254143327	HCWZQNNOOOZJLI-CDYMVBJSSA-N	264.321	1.903	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(=O)cn1	587913195	KDRNRLKGAIPWBF-UHFFFAOYSA-N	260.680	1.832	30	1	CDEF	
N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12C[C@@H]3CC1C[C@@H](C3)C2	13687358	AUTFAIZVENWKKX-OEYKXANGSA-N	298.390	1.561	30	1	CDEF	
C=C(C#Cc1cc(O)ccc1O)CC[C@@H](O)C(C)(C)O	15217286	FIMMZGJQNJGWLT-OAHLLOKOSA-N	276.332	1.918	30	1	CDEF	
C=CCOc1ncnc2c1ncn2[C@@H]1CC[C@@H](CO)O1	27216658	KPKCWPGVULBBCG-UWVGGRQHSA-N	276.296	1.061	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ncccc2=O)[C@@H]1O	27555713	KXTOKSDUOQRQBX-CABCVRRESA-N	297.314	1.236	30	1	CDEF	
O=C(CCCCCC[C@H](O)C(=O)Nc1ccccc1)NO	28956999	PTCHWSHECFKLHK-ZDUSSCGKSA-N	294.351	1.832	30	1	CDEF	
COC1=CC(=O)[C@H]2C(O)=C(C)C3=C(O[C@@H](C)C3)[C@@H]2C1=O	58582583	ODCNUGGVWGNXAV-GHGOGRRBSA-N	276.288	1.809	30	1	CDEF	
N#Cc1ccc(C(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1	103244608	OAARBMJRRUJSEX-BETUJISGSA-N	255.321	1.240	30	1	CDEF	
NC(N)=NC(=O)c1ccccc1-c1nc2ccccc2[nH]1	28819097	FJRZRURKRDCIKZ-UHFFFAOYSA-N	279.303	1.644	30	1	CDEF	in-vivo
C=C1[C@H]2CC[C@](O)(CO)[C@H](CO)[C@]2(C)CC[C@H]1C	2356728514	LZORNOZYYPWODR-GZENYHORSA-N	254.370	1.721	30	1	CDEF	
CC1=CC(=O)[C@]2(C)[C@H](O)[C@@H]3CC(C)(C)C[C@@H]3[C@@]12O	2356754304	UGBJNLYKOBXVAD-CFEZUGBKSA-N	250.338	1.680	30	1	CDEF	
O=C(/C=C/c1ccc(N2CCNCC2)cc1Cl)NO	84671234	CYPAJHONRSWYKF-DUXPYHPUSA-N	281.743	1.268	30	1	CDEF	
CCCCC[C@H](C#CC(=O)OC)O/C=C/C(=O)OC	49069770	LPEWIYOOYMXULY-HCRIHEDKSA-N	268.309	1.815	30	1	CDEF	
COC(=O)CC1=C[C@@]2(C)C(=CC1=O)C=CC(=O)[C@@H]2C	238758418	NBQICFUFQFZMHL-BJOHPYRUSA-N	260.289	1.766	30	1	CDEF	
O=S(=O)(/N=C1/CCCN1)c1ccc(F)cc1F	3211441	FXUHDBWJJCGUOV-UHFFFAOYSA-N	260.265	1.435	30	3	CDEF	
CC(=O)N1CCC2(CC1)c1c(n[nH]c1C)OC(=N)[C@H]2C#N	169686723	NHJAAJLJANQQKZ-SNVBAGLBSA-N	287.323	1.108	30	1	CDEF	
COc1cc(OC)c2c(c1)C(=O)C(C[C@H](C)O)=CC2=O	1630439	VYRGVJGVZIRPIM-QMMMGPOBSA-N	276.288	1.780	30	1	CDEF	
COc1cc([C@@H]2C/C(=C3\C=CC=CC3=O)NN2)ccc1O	100430050	CQHBOZFZYLUUSP-KLDSGFLGSA-N	284.315	1.889	30	1	CDEF	
O=C(/C=C/c1ccncc1)NCCCCCC(=O)NO	34018331	BDIYHEGHSLQBHX-AATRIKPKSA-N	277.324	1.277	30	1	CDEF	
CCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)C1=O	49878479	AJVIZOMIDNOVIX-MJBXVCDLSA-N	287.400	1.052	30	1	CDEF	
CC(=O)[C@]12O[C@H]1[C@]1(C)C(=CC2=O)CC[C@H](O)[C@H]1C	136527144	VHWAMQKROBKDQY-NPNKQGBOSA-N	250.294	1.019	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=O)C[C@@]1(C)CC[C@@H](O)O[C@H]21	86003191	LBKCMFUBEOROEX-XOBFJNJYSA-N	280.320	1.341	30	1	CDEF	in-man
O=C1C=C[C@]2(O)CC(=O)N(C(=O)/C=C/c3ccccc3)[C@H]2C1	199647930	QCYNQLVLOBLZFY-MFTLYIETSA-N	297.310	1.087	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)C[C@]3(C)O[C@H]3C[C@@H]12	263637812	PRFWDFBVAWMKOR-AIUMHDJVSA-N	264.321	1.733	30	1	CDEF	
CCOC(=O)c1c2c(n(C)c1C)C(=O)C=C(OC)C2=O	13556126	BWBVCZFGCXWUIR-UHFFFAOYSA-N	277.276	1.420	30	1	CDEF	
CC(C)(C)OC(=O)NCCCC[C@@H](N)[P+](=O)O	200549966	RDPFBVHEMQLUKM-QMMMGPOBSA-P	265.270	1.701	30	3	CDEF	
CC#CC#CC#CC=C[C@H]1OCCC[C@H]1OC(C)=O	2356500559	VMRYKZFDDDKPHZ-HZPDHXFCSA-N	256.301	1.683	30	1	CDEF	
C=CCC1=C[C@@]2(OC)C[C@H](C(C)(C)O)O[C@@]2(OC)CC1=O	85918934	XRAQOLOTZYSGJC-BMFZPTHFSA-N	296.363	1.749	30	1	CDEF	
CCOC(=O)c1cn(C2=CC(=O)c3ccccc3C2=O)nn1	84616466	GMJCQWVIXYTWNV-UHFFFAOYSA-N	297.270	1.375	30	1	CDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@H]12	82047229	YGMIBVIKXJJQQJ-VFBZKNFYSA-N	262.305	1.246	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)[C@H](OC)CC(=O)[C@@]21C	96902367	YQPGRDGHKOAGHH-RJWJSIIYSA-N	294.347	1.239	30	1	CDEF	
C=C[C@@H]1CC[C@@]2(O)[C@]3(O)C=C[C@H](O)C[C@@]3(O)C[C@@]2(C=C)C1	253666891	PTICJLVVHGYEPQ-NEMWNAMBSA-N	292.375	1.063	30	1	CDEF	
C/C=C/C=C\C(O)=C1\C(=O)[C@](C)(O)C(=O)C(C)=C1O	169369004	JSSFRHLBNRCOAQ-CDEQMCPTSA-N	264.277	1.666	30	1	CDEF	
C#Cc1cccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)c1	28863924	VHAQAUBUHICMFQ-DGAVXFQQSA-N	285.299	1.485	30	1	CDEF	
CC1(C)c2ccc3c(c2C(=O)[C@@H]2O[C@@H]21)[C@H](O)OC3=O	40976380	OFVPGSDLCUMRMV-GMXVVIOVSA-N	260.245	1.089	30	1	CDEF	
C=CC/C=C\[C@H](O)[C@H](O)C/C=C/C#CC#C[C@@H](O)C=C	238767910	SCTDUGHJAGIOSM-DBOWOECXSA-N	272.344	1.341	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@H](C)[C@@]2(O)CC[C@@H](O)[C@]2(C)C1	238777801	GBHMZAKDHIJSRN-SLTBLMCHSA-N	268.353	1.956	30	1	CDEF	
C[N@+]1(CC#CCOC2=NOCC2)CCc2ccccc2C1	253665719	LQZNTGPKVYAYSA-IBGZPJMESA-N	285.367	1.943	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(=N)nc1O	587903560	UEMHYOSGEPVYDC-UHFFFAOYSA-N	275.695	1.657	30	1	CDEF	
CNC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@H]1[N+](=O)[O-]	13833665	QOYSEPPKGYBLOV-KCJUWKMLSA-N	297.698	1.157	30	1	CDEF	
C=C1C[C@@H](NCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O	169360924	QRDFEMRIALCKEO-KBXIAJHMSA-N	271.401	1.348	30	1	CDEF	
C=CCOC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	29562237	BEGPIKCWCFSAPP-CQSZACIVSA-N	276.336	1.010	30	1	CDEF	
C=C1C[C@@H]2OC[C@H](COC)[C@@H]2[C@@H](O)C=C(C)CC[C@H]1O	2356414137	PNQDQJRAVDOZML-XFIYOXNOSA-N	282.380	1.672	30	1	CDEF	
C[C@]12Oc3cc(CO)cc(O)c3C(=O)C1=CCC[C@H]2O	2356324012	OQWMEJGQUQQIND-DOMZBBRYSA-N	276.288	1.299	30	1	CDEF	
CC=CC=CC1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@@H](O)C2	2356518886	GFTDIFRKHSPLIX-ZFWWWQNUSA-N	262.305	1.414	30	1	CDEF	
C#CC[C@H](CCC)OC[n+]1ccn(C)c1/C=N/O	27560024	WXAQWLKLTGJRKY-GFCCVEGCSA-O	250.322	1.287	30	1	CDEF	
CC(C)[C@@]1(O)[C@H]2C[C@H]3O[C@@]3(C)C(=O)C[C@@]2(C)C[C@H]1O	2356854898	QXCSOGIPNMVPKI-MIKPQZNYSA-N	268.353	1.281	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(\C)CC[C@@H]1O	238760197	GRUOWKYRKACQKC-BQEVQKMQSA-N	266.337	1.572	30	1	CDEF	
C=C(C)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H](O)[C@@H]2C)[C@H](O)C1=O	238750588	JORQFQFUVKJMKQ-FCNPYSRZSA-N	252.354	1.926	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@@H]12	257371764	ZAPNUFCAIXITRW-BJHDDKSPSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NO	653799296	BOLKVJQSXLPCAR-NSHDSACASA-N	298.314	1.767	30	1	CDEF	
Nc1ncnc2nc(C=NOCc3ccccc3)[nH]c12	587192535	VFAZTFRYYQVQHO-UHFFFAOYSA-N	268.280	1.486	30	1	CDEF	
CSCC(C)(C)c1nc2nc(C#N)c(C#N)nc2[nH]1	586968617	GIYWDUYEGACZPZ-UHFFFAOYSA-N	272.337	1.737	30	1	CDEF	
O/N=C/c1cc[n+](C/C=C/C[n+]2ccc(/C=N/O)cc2)cc1	6091538	OGANKUBQSKACFA-OWOJBTEDSA-P	298.346	1.134	30	1	CDEF	
C[C@@H]1C(=O)C2=C(C[C@](C)(CO)C2)[C@@](C)(O)C12CC2	13328502	YGFFPRMOBZCYOE-OWYVNGRQSA-N	250.338	1.825	30	1	CDEF	
O=C(CCCCCNC(=O)c1cccc2cc[nH]c12)NO	13490054	PXSFAHMJIPLZSE-UHFFFAOYSA-N	289.335	1.964	30	1	CDEF	
COc1ccc(C2=NO[C@@H](C(=O)CS)C2)cc1	13491366	CKBXWCRDYIPREJ-GFCCVEGCSA-N	251.307	1.687	30	1	CDEF	
S=C(N/N=C\c1ccccn1)N[C@@H]1C[C@@H]2C=C[C@@H]1C2	169293694	FDGNWURDHJXDAX-VUQVAIAZSA-N	272.377	1.844	30	1	CDEF	
C=CCOC1=C(OC(C)=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1	1857424	SNUSGDPWNYHOPC-VHSXEESVSA-N	298.291	1.041	30	1	CDEF	
C=C[C@@H]1CC[C@@]2(O)[C@]3(O)CC[C@@H](O)C[C@@]3(O)C[C@@]2(C=C)C1	2356456992	YZVWXMHQIMVSCM-KPLDXPABSA-N	294.391	1.287	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@H](O)C[C@H](C)[C@]2(O)C1	2356421940	ZPZGGVVOEUMVOB-CMBQYIQPSA-N	254.370	1.862	30	1	CDEF	
COC[C@@H]1C(=O)O[C@@H]2C[C@H](C)C3=C(C)C(=O)C[C@@H]3[C@H](O)[C@H]21	2356648465	BTQVKYAQRLHKAN-ZQMDJVECSA-N	294.347	1.097	30	1	CDEF	
C=C[C@@H](O)c1ccc2c(c1CO)O[C@H](C(C)(C)O)C2	2356821293	FZDUUBNBZKNAFZ-OLZOCXBDSA-N	264.321	1.473	30	1	CDEF	
CC(C)C1=C[C@@H]2[C@H](C)C[C@@H](O)[C@H]2C(CO)=CC1=O	2356831127	JMIVMPNXCOQVLE-VHIFSBLJSA-N	250.338	1.703	30	1	CDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccccc1	299830766	OMMLOPALFBBDAQ-MJBXVCDLSA-N	275.327	1.409	30	1	CDEF	
N#Cc1c(N)c2cnc(-c3ccccc3)[nH]c-2nc1=N	473159595	XKKUNEDWQNJHSD-UHFFFAOYSA-N	262.276	1.510	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1nnc(O)nc1O	587912866	AFIXFAZFJHGBPD-UHFFFAOYSA-N	277.667	1.345	30	1	CDEF	
O=C1C=C(CN2CCc3ccccc3C2)OCC1=O	957741118	ADGBWNAFPJDOQW-UHFFFAOYSA-N	257.289	1.097	30	1	CDEF	
C=C1C(=O)C2=C(C[C@@](C)(C(=O)O)C2)[C@@](C)(O)C12CC2	14499259	XVLXBOQONSPNGH-UONOGXRCSA-N	262.305	1.838	30	1	CDEF	
OCCCCC#Cc1cncc(OC[C@@H]2C[C@H]3C[C@H]3N2)c1	1911574548	CFWKQRTXGKVATK-YQQAZPJKSA-N	286.375	1.725	30	1	CDEF	
O=C(CC1=COCCC1=O)OCc1cccc(O)c1	2356609920	AWBGMZRVRSBJQZ-UHFFFAOYSA-N	262.261	1.699	30	1	CDEF	
CC1(C)C(=O)CC[C@@]1(C)C1=CC(=O)[C@@](C)(O)C[C@@H]1O	2356746965	DRAQVCXXTQYINA-LKTVYLICSA-N	266.337	1.393	30	1	CDEF	
CCCCCCCCN1C[C@@H](CO)O[C@H](OC)[C@H](O)C1	72177694	QXNCAZOGNOJFMA-ZNMIVQPWSA-N	289.416	1.373	30	1	CDEF	
O=C(C[C@H](O)c1cccc(Cl)c1Cl)NO	96931645	FOXDYWSFBSJBQQ-ZETCQYMHSA-N	250.081	1.922	30	1	CDEF	
CC(=O)[C@@H]1C[C@@H](O)[C@@]23O[C@@H]2CC[C@@H](C)[C@]3(C)[C@@H]1C(C)=O	238734729	FVNONGFKXVQSQB-JUNKZWDQSA-N	280.364	1.735	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)[C@@H](O)c1cccc(F)c1-2	299840251	WKISPCMVNQYOAX-ZDUSSCGKSA-N	285.278	1.301	30	1	CDEF	
N#Cc1c(N)cccc1S(=O)(=O)c1ccccc1	5939149	HVMPJKPAYPLWJZ-UHFFFAOYSA-N	258.302	1.973	30	1	CDEF	in-vivo
CC(C)(O)[C@@H]1CC2=C(O1)C(=O)c1ccccc1C2=O	3637500	JEXUSWQCJDSVMY-NSHDSACASA-N	258.273	1.880	30	1	CDEF	
CCC1([C@H](N)C(=O)N2[C@H]3C[C@@H]3C[C@@H]2C#N)CCCC1	101368793	GUYQTMZLQWXYGS-QNWHQSFQSA-N	261.369	1.797	30	1	CDEF	
C=C1C=C[C@@H]2[C@H](O)[C@H](C)CC[C@H]2[C@H]1C(=O)CCO	2356593024	VERHFCHINWYQLU-RKEKIRQTSA-N	250.338	1.703	30	1	CDEF	
C=C(C)C[C@@H]1C(=O)[C@@H](O)CC(C)=C[C@@H](OC)C=C1CO	2356718710	DQOGXWZWFMMBQR-ILXRZTDVSA-N	280.364	1.783	30	1	CDEF	
CC=CC#CC=C(C)C=CC(O)=C1C(=O)CNC1=O	2356719037	MZQBXEHXRQQBQP-UHFFFAOYSA-N	257.289	1.579	30	1	CDEF	
CC(=O)N1CCN(/N=C/c2c(C)nc3sccn23)C1=O	40835153	SAOIUYFLPWFRRT-NTUHNPAUSA-N	291.336	1.322	30	1	CDEF	
O=C(/C=N/O)NC1CCN(Cc2ccccc2)CC1	149629411	RINWNRPNNZZPMH-XNTDXEJSSA-N	261.325	1.227	30	1	CDEF	
CC[C@@H](C)C(=O)O[C@]1(C)C(=O)C=C(OC)[C@@H](C)C1=O	144387684	WDHSIBDVOVMUBZ-RFXMVYNHSA-N	268.309	1.653	30	1	CDEF	
C=CC[C@H](C(=O)OCC)c1ccc2c(O)nc(O)nc2n1	587558661	CAFLYKBKRDYKTR-QMMMGPOBSA-N	289.291	1.659	30	1	CDEF	
C=CCc1cccc2nc(CCS(=O)(=O)N(C)C)[nH]c12	586931786	KEYXOVKSPZACHF-UHFFFAOYSA-N	293.392	1.725	30	1	CDEF	
N[C@@H](CCOC=Nc1ccc([N+](=O)[O-])cc1)C(=O)O	957895613	OZTBMWVJRQQTJA-JTQLQIEISA-N	267.241	1.073	30	1	CDEF	
CNC(=S)N/N=C1\C(=O)c2ccccc2-c2occc21	1772579168	CNBORFHKHSOHIF-WJDWOHSUSA-N	285.328	1.941	30	1	CDEF	
C=CCNC[C@]1(O)CCCN(CC(C)(C)C)C1=O	12386827	KSSVRLPPQHHRSG-CQSZACIVSA-N	254.374	1.162	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12	169651732	ZAPNUFCAIXITRW-LUQFHCQZSA-N	264.321	1.326	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C3CCC(=O)[C@@H]3[C@H](OC(C)=O)[C@H]12	2356331926	VXBYUBODCSDROM-KBUPBQIOSA-N	290.315	1.715	30	1	CDEF	
C=CCCCCC[C@@H]1O[C@@H]1[C@@H](O)C#CC#C[C@H](O)C=C	2356380656	NKGWFRVETAKVNX-LTIDMASMSA-N	274.360	1.805	30	1	CDEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CC[C@H](O)[C@@]2(O)C[C@@H]1O	2356792930	GZAFUWYKGDETNO-DBWOOVFOSA-N	254.370	1.862	30	1	CDEF	
CCN(CC)C(=O)C1(C#N)SCC(N(C)C)CS1	39612626	UQWAYTODHWYUNH-UHFFFAOYSA-N	287.454	1.485	30	1	CDEF	
N#Cc1nc(Cl)cc2nc(COCC(=O)O)[nH]c12	587562939	JSSMNBKHTBBOGG-UHFFFAOYSA-N	266.644	1.084	30	1	CDEF	
CC(=O)O[C@@H]1C[C@@H]2/C(=C/[N+](=O)[O-])C(=O)[C@@]1(C)C2(C)C	16958340	ILQGVKFYAJGOKQ-KZVDZWGWSA-N	267.281	1.714	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)CC[C@@](C)(O)[C@@H]3C[C@H]12	4900022	PHYFACKULSRHQU-OYFKMHTJSA-N	266.337	1.406	30	1	CDEF	
COC1=CC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@H]3[C@@H]2C1=O	103011023	QKAJQOCEXLULNU-PUPMMZHASA-N	254.285	1.871	30	1	CDEF	
CN/C(=N\[N+](=O)[O-])NC[C@@H]1CO[C@H](c2ccccc2)C1	103291927	GRRWWLIPDNDJQV-PWSUYJOCSA-N	278.312	1.121	30	1	CDEF	
CCC1([C@@H](N)C(=O)N2[C@H]3C[C@@H]3C[C@@H]2C#N)CCCC1	101368796	GUYQTMZLQWXYGS-RNJOBUHISA-N	261.369	1.797	30	1	CDEF	
O=C1C=C(NC2CCCC2)C(=O)C=C1NC1CCCC1	103004882	VJPVWCSELFNAOR-UHFFFAOYSA-N	274.364	1.970	30	1	CDEF	
CCOc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl	103186162	AWGPXVMGBCEGFI-UHFFFAOYSA-N	299.718	1.087	30	1	CDEF	
C[S+](C)CCC(=O)Nc1ccc(CC(=O)O)cc1	26991667	KHMKABURAVDNFD-UHFFFAOYSA-O	268.358	1.520	30	1	CDEF	
COc1cccc(/C=C/C(=O)CCN2CCOCC2)c1	27517886	AYEHOJHLTLBWES-AATRIKPKSA-N	275.348	2.000	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@H]12)[C@](C)(O)CC3=O	2356692777	KOEXSQIXUSEFFS-FSKSZWNESA-N	262.305	1.535	30	1	CDEF	
CCCCCCCC[C@@H](O)[C@H]1O[C@H]1C(=O)N(C)C	44202036	QVHMULWMCBFKDU-JHJVBQTASA-N	257.374	1.954	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1ccsc1)C(=O)NCC#N	82065029	ZWEPIBPMCSIQHK-NSHDSACASA-N	279.365	1.532	30	1	CDEF	
CC(C)[C@@H]1CC[C@@]2(C)[C@@H](CO)[C@@H]1[C@H](CO)[C@]21CO1	238759085	JRMKRTNHXOMLAA-CTTWBBHYSA-N	254.370	1.675	30	1	CDEF	
CC(C)(O)C#CC1=C[C@@H]2C[C@@]3(OC(=O)C=C13)[C@H]1CCCCN21	653907621	OEWMRBMSDHNYIE-SIIHOXLZSA-N	299.370	1.550	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H](O)CC[C@@]23C(=O)O[C@H]1[C@@H]3O	2356393996	ZWKJYFGQYZANRE-MDFWMIKMSA-N	266.337	1.406	30	1	CDEF	
Cc1[nH]n(-c2ccccc2)c(=O)c1N/N=C1\C=CC=CC1=O	104027070	UZFQIFGCEORLQD-GHRIWEEISA-N	294.314	1.937	30	3	CDEF	
NS(=O)(=O)c1ccc(CC/N=C/c2ccncc2)cc1	28968197	RDEWKAAWPCHQAX-GZTJUZNOSA-N	289.360	1.391	30	1	CDEF	
COc1cc([C@@H]2C[C@H]3C(=O)C=C[C@]34O[C@@]24CO)ccc1O	103557961	YSPZYCRBENTIPL-GREKMHCPSA-N	288.299	1.143	30	1	CDEF	biogenic,in-vitro
COC1=C(N)C(=O)c2c(ccnc2-c2ccc(N)cc2)C1=O	29552082	NDECNIKKLNEDOB-UHFFFAOYSA-N	295.298	1.527	30	1	CDEF	
COC(=O)/N=C1/NCC[C@@H](c2ccc(F)cc2)N1	27751519	JUXQCMOOGXPQEP-JTQLQIEISA-N	251.261	1.572	30	1	CDEF	
CC(=O)C=CC=C[C@H](O)CCC=CC(=O)NCC(C)(C)O	2356580425	VCRNTFWOWYDPLY-AWEZNQCLSA-N	295.379	1.272	30	1	CDEF	
CC1=CC(=O)C2=C(C1=O)[C@@]1(CC[C@H]2C)OC(=O)C=CC1=O	2356789498	DJNVPRJKLGLZFA-BCTVWOGZSA-N	286.283	1.232	30	1	CDEF	
Cn1nc(N)c2c(-c3ccccc3)c(C#N)c(N)nc21	33312441	HOBVNLOUQLAQOI-UHFFFAOYSA-N	264.292	1.671	30	3	CDEF	
Cc1oc(-c2cc(F)ccc2F)nc1C(=O)N=C(N)N	40429316	HARKPOSKNLDNRX-UHFFFAOYSA-N	280.234	1.342	30	1	CDEF	
C/C1=C/C(=O)[C@H](O)[C@@H](CO)[C@H]2CC(C)(C)[C@@H]2CC1	238754454	RCNNSAWFPVOGAA-IUOPQVPPSA-N	252.354	1.927	30	1	CDEF	
O=C[C@@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587603194	NOPMLZQQORRBIR-STQMWFEESA-N	270.240	1.921	30	1	CDEF	
C#CCNC1=C(Cl)C(=O)c2ccc(C)nc2C1=O	1857584798	JHICJYSAHGTQQC-UHFFFAOYSA-N	260.680	1.442	30	1	CDEF	
N#Cc1c[nH]c2nc(N)nc(N[C@H]3CC[C@H](O)CC3)c12	1772570962	RJROSYGGAKJFIO-KYZUINATSA-N	272.312	1.127	30	1	CDEF	
CC#CC(=O)N[C@@H]1CCCN(C2Cc3ccccc3C2)C1	12315203	YQNDNHKEHPHOLZ-MRXNPFEDSA-N	282.387	1.758	30	3	CDEF	
N#Cc1ccc(-c2cc(C(N)=O)c(Cl)nn2)cc1	25968492	MJSNOYCVFIDYRY-UHFFFAOYSA-N	258.668	1.768	30	1	CDEF	
N#Cc1sc(=N)n2c1N(Cc1ccc(Cl)nc1)CC2	103160046	QISBZXWGMMYBTJ-UHFFFAOYSA-N	291.767	1.969	30	1	CDEF	
COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C	27621400	AMZSGYBDOGWXLW-RYUDHWBXSA-N	286.372	1.487	30	1	CDEF	
CO/C(O)=N/C1=NC[C@@]2(CCc3ccccc32)N1C	27709245	QWKMUYIPORLBGT-CQSZACIVSA-N	259.309	1.690	30	1	CDEF	
COC1=CC(=O)[C@@H]2C=Cc3cc(OC)cc(O)c3[C@@H]2C1=O	2356502152	YZRDRHDKXCBEEY-ZUZCIYMTSA-N	286.283	1.810	30	1	CDEF	
C=C1C[C@H]2C(=O)C[C@H]1[C@H](C)[C@@]2(O)[C@@H](O)C=C(C)C	2356718790	GQZWKSHIRYMUCT-XXUMUBMXSA-N	250.338	1.846	30	1	CDEF	
COC1=C(OC)C(=O)C(C(=O)/C=C\c2ccccc2)C1=O	143694604	FKHHPTUDGBEHEL-HJWRWDBZSA-N	286.283	1.541	30	1	CDEF	
C/C=C/C=C/[C@H]1CC2=C[C@@H](O)[C@@](C)(O)C(=O)C2=CO1	238754855	MQQXGFIISQUUJF-DEKPDQROSA-N	262.305	1.413	30	1	CDEF	
C[C@H](CS)C(=O)N1C[C@@H]2CCCC[C@H]2[C@@H]1C(=O)O	261192421	ZQWGKXOILPXFBQ-LMLFDSFASA-N	271.382	1.654	30	1	CDEF	
COc1ccc(/C=N/C2=NN3C(=O)CS[C@@H]3S2)cc1	1857760718	UFDDQASCKDJJRO-FIKOHSHLSA-N	293.373	1.991	30	1	CDEF	
NC(N)=Nc1ccc(OC(=O)c2ccc(N)cc2)cc1	222391882	FXYCTDRIKLDZRI-UHFFFAOYSA-N	270.292	1.393	30	1	CDEF	
CCc1n[nH]c(=O)n1/N=C/c1ccccc1Cl	1857592	WVODHJCZZFEZTR-NTUHNPAUSA-N	250.689	1.669	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C	2356328152	PSBUPTRMQGNIJB-OXUWNYNTSA-N	262.305	1.716	30	1	CDEF	
CCCC[C@H]([C@H](O)C(=O)NO)[S@](=O)c1ccccc1	26389617	AEGBDHPHKYWPSA-UFYHVXEKSA-N	285.365	1.219	30	1	CDEF	
COc1cc([C@@H]2C/C(=C3/C=CC=CC3=O)NN2)ccc1O	100430047	CQHBOZFZYLUUSP-OWRWYXLESA-N	284.315	1.889	30	1	CDEF	
CC(C)C[C@H]1C(=O)N(O)C(=O)[C@@H]1c1ccc(O)cc1	116302198	MHPDCPMZYWJSJJ-VXGBXAGGSA-N	263.293	1.896	30	1	CDEF	
C[C@@H]1C[C@H](O)[C@H](O)C2=CC(=O)[C@@H]3[C@@H](C3(C)C)[C@]21C	2356578164	HKFZVDBAWWVCLV-OCUQVROESA-N	250.338	1.536	30	1	CDEF	
COc1cc([C@@H](C)O)c(OC)c2c1C(=O)C=CC2=O	26480038	BHMJHXGPPDMKAQ-SSDOTTSWSA-N	262.261	1.692	30	1	CDEF	
C=CC(C)(C)c1cc(O)c([C@@H](O)[C@H](O)C(C)(C)O)cc1O	71297103	SLKADURYZNKIRG-KGLIPLIRSA-N	296.363	1.727	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@@H](O)O[C@@H](O)[C@@]3(C)C[C@H]12	238753488	PYINVOHSOZSEPB-VDCBAEGYSA-N	282.336	1.194	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]3(C)C[C@H](O)[C@@H]12	238767082	SYSSJSZLJSTGFH-IYJBPSEWSA-N	264.321	1.733	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@H](C(=C)CC[C@H]2O)[C@H]1O	95910612	IYJVVMXASRXTET-PFFFPCNUSA-N	266.337	1.732	30	1	CDEF	biogenic,in-vitro
C=CCN1C(=O)[C@H]2[C@H]3C(=O)C[C@@H](c4ccccc43)[C@H]2C1=O	245377351	JWJDDPODSRGNFT-MYPMTAMASA-N	281.311	1.627	30	3	CDEF	
COC(=O)c1cc2nc(-c3ccc(N)c(C#N)c3)[nH]c2cn1	587249074	IEHCSNQGDRDQKI-UHFFFAOYSA-N	293.286	1.865	30	1	CDEF	
C#CCNC(=O)Cc1c(S)nc2sccc2c1O	958066005	JIPSWGZKVYGEBG-UHFFFAOYSA-N	278.358	1.583	30	1	CDEF	
CCN(C)C(=O)/C=C/C(=O)c1cccc([N+](=O)[O-])c1	1857607776	SXXIQHLOPTZMNG-BQYQJAHWSA-N	262.265	1.812	30	1	CDEF	
C=CCNC(=S)N/N=C1\CCCc2cccnc21	169347989	DULLGDQJEMPODM-LFIBNONCSA-N	260.366	1.772	30	1	CDEF	
COCC1=N/C(=N/c2nc(C)c3ccccc3n2)N[C@@H](O)C1	169728053	URQCKZRYGILKST-ZDUSSCGKSA-N	299.334	1.325	30	1	CDEF	
CCCOc1nc(C[C@]23CCCC[C@@H]2O3)cc(=O)n1C	101472399	DZIJNQSZEMAROJ-SWLSCSKDSA-N	278.352	1.823	30	1	CDEF	
O=C(NO)c1ccc2c(c1)C[C@H](Nc1ncccn1)CC2	113848048	JPOSGBAFUMSWBQ-CYBMUJFWSA-N	284.319	1.565	30	1	CDEF	
COC(=O)C#C[C@H](O/C=C/C(=O)OC)C1CCCCC1	49072538	XERRNKYKQXYGNO-NHAQELONSA-N	280.320	1.815	30	1	CDEF	
CCOCc1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)o1	586903407	PNQAAVZGXMQLFA-UHFFFAOYSA-N	294.274	1.844	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(=C)[C@@H]1CC[C@@](C)(O)[C@@H]21	5842376	ZYFHDRQNUXIRID-JSXSYOHWSA-N	264.321	1.182	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@H]2[C@H]2OC(=O)C(CO)=C2CC1	2356448930	VKVLIZXYYIZTGG-YDHLFZDLSA-N	264.321	1.879	30	1	CDEF	
C=CC=C(COC(C)=O)C1=C[C@H](OC(C)=O)CCC1=O	2356374937	KQEHSHCEWPDFOL-CYBMUJFWSA-N	278.304	1.883	30	1	CDEF	
CC(C)(O)C#Cc1ccc2cnn(-c3cc(N)ncn3)c2c1	103249657	LMFXMUZJJRKRKF-UHFFFAOYSA-N	293.330	1.520	30	1	CDEF	
N#Cc1c2ccc([N+](=O)[O-])cc2n(O)[n+]1-c1ccccc1	100253415	AZMVVBDUDPIZOY-UHFFFAOYSA-N	281.251	1.935	30	1	CDEF	
O=C(C[C@H]1Cc2ccccc2N(CC2CC2)C1=O)NO	29245340	FSKLHYCOIWIGEA-GFCCVEGCSA-N	274.320	1.497	30	1	CDEF	
C=CC1([C@@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCCC1	28460566	VBUZSADDFRYATJ-MQYQWHSLSA-N	273.380	1.963	30	1	CDEF	
CC1=C2C[C@]3(C)[C@H](C)[C@H](O)C[C@@H]4O[C@]43C[C@H]2OC1=O	2356533919	DTFLWGYQSOHSGD-STXMKVGKSA-N	264.321	1.567	30	1	CDEF	
CC=C1[C@H]2Cc3nc(O)ccc3[C@@]1(N)C[C@@]1(C)O[C@H]21	2356574936	UJZQEHWESNKDAA-VDKKZXSFSA-N	258.321	1.621	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]([C@@H](O)CC(C)=O)CC[C@@H]12	2356605288	ZZURGMOHXZITJV-PXSMZSCLSA-N	266.337	1.860	30	1	CDEF	
CCCC(=O)NC1=C(NCC)C(=O)c2ccccc2C1=O	31852974	FCPAGJIWAOGAMI-UHFFFAOYSA-N	286.331	1.803	30	1	CDEF	
O=C(/C=C/Sc1nc(O)cc(-c2ccccc2)n1)NO	35050401	TWLUULROUSJAIP-VOTSOKGWSA-N	289.316	1.960	30	1	CDEF	
CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccccc2)[C@@H]1CO	95897565	PAHYLSVTVDSHBE-HZSPNIEDSA-N	273.336	1.458	30	1	CDEF	
NC(=S)NN=Cc1cc(-c2cccc(N)c2)ccn1	261109279	HUJXMLQQCAEBCK-UHFFFAOYSA-N	271.349	1.498	30	3	CDEF	
O=C[C@@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587603193	NOPMLZQQORRBIR-QWHCGFSZSA-N	270.240	1.921	30	1	CDEF	
C[C@H](Cc1nc2cc(C#N)c(C#N)cc2[nH]1)N(C)C	587191343	LJZSEZKCOXAWAE-SECBINFHSA-N	253.309	1.799	30	1	CDEF	
N#Cc1cc(Br)c2[nH]c(CCO)nc2c1	586889209	FJJIHELRAUSTNH-UHFFFAOYSA-N	266.098	1.732	30	1	CDEF	
C=C1[C@H]2[C@H](CO)C[C@@H]([C@]1(C)CCC=O)[C@@]2(O)OC	2356367302	AAFSBWJDHHAFFN-QSLWVIQJSA-N	254.326	1.121	30	1	CDEF	
CC/C(=C\C(=N\O)C(N)=O)[C@H]([N+](=O)[O-])C(C)(C)C	27209036	GMKFSERWMNUOSH-YTVZEUNWSA-N	257.290	1.330	30	1	CDEF	
N#Cc1nc(NCc2ccccc2)cc(N2CCOCC2)n1	95573804	MDKISKMPIFDMRE-UHFFFAOYSA-N	295.346	1.797	30	1	CDEF	
COC(C[C@H]1O[C@H]1C(=O)[C@H](C)OCc1ccccc1)OC	12482116	ZOBBKJUVSAWLEA-NORZTCDRSA-N	294.347	1.937	30	3	CDEF	
CC#CC#C/C=C1\C=C[C@]2(CC[C@@H](OC(C)=O)CO2)O1	13434701	MAHUDAPJBQCAMM-DJYJQHBUSA-N	272.300	1.922	30	1	CDEF	
C=C1CCN([C@H](C)C(=O)OC)S(=O)(=O)c2ccccc21	13661112	MLIUGWYEBRHPBP-LLVKDONJSA-N	295.360	1.656	30	3	CDEF	
CC(=O)N(O)C[C@@H]1C[C@]1(c1ccccc1)P(=O)(O)O	13686200	DKLANOGEGNSBII-NWDGAFQWSA-N	285.236	1.317	30	1	CDEF	
C[C@H]1OC2(CCN(C)CC2)C/C1=N/OC(=O)N(C)C	13741178	BPBDQLIJVZBTQW-RLZNRLDCSA-N	269.345	1.314	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](O)CC=C(CO)[C@@H]21	15057108	WUDUHFPSNBSHMA-NLRWUALESA-N	264.321	1.184	30	1	CDEF	
CC(C)CN1CCN(c2ccc(C(=O)NO)cc2)C1=O	205703977	PSHCLCHBWFLYPZ-UHFFFAOYSA-N	277.324	1.704	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CC[C@H](C)[C@]3(O)C[C@H]12	1857602769	VJHMBPAKWGACHZ-YZUDAQNMSA-N	266.337	1.406	30	1	CDEF	
O=C(O[C@@H]1C(=O)C=C[C@H]1O)c1c(O)ccc2ccccc12	26147954	QNASMROBPQVOQB-DOMZBBRYSA-N	284.267	1.571	30	1	CDEF	
N#CCCCOc1ccccc1/C(O)=C/C(=O)C(=O)O	101029099	NNCLCHCMJXOSOG-LUAWRHEFSA-N	275.260	1.922	30	1	CDEF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(CO)C(=O)O)[C@@H]1CO	2356560970	LKCQHQKSADOYLF-OSRDXIQISA-N	268.353	1.815	30	1	CDEF	
C(=N\NC1=NCCN1)\c1cccc2cc3cnccc3nc12	40719157	OMVBPGKFXSGYMS-JMIUGGIZSA-N	290.330	1.666	30	1	CDEF	
C=C(C(=O)O)[C@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1O	238772544	HNUWMSRPWULZEZ-BUONHZGMSA-N	268.353	1.956	30	1	CDEF	
Cc1ccc(C(=O)/C=C/c2nc3c[nH]c(=N)[nH]c-3n2)cc1	587965442	LYHPFNPVUZFVQV-VOTSOKGWSA-N	279.303	1.922	30	1	CDEF	
CCS(=O)(=O)NCCCc1nc2cccc(C#N)c2[nH]1	586944122	QXQVUVHUCLZHLE-UHFFFAOYSA-N	292.364	1.306	30	1	CDEF	
C#CCNC(=O)C1=C[C@@H](C2CC2)C[C@@H](OCCCCO)O1	13656529	ODTICEVIFWJTKS-HIFRSBDPSA-N	293.363	1.181	30	3	CDEF	
N#Cc1c(-c2ccc(F)c(Br)c2)no[n+]1[O-]	13831320	QWMCUYHUKBUHPQ-UHFFFAOYSA-N	284.044	1.748	30	1	CDEF	
O=C1C=CC(=O)C([C@H](/C=N/Cc2ccccc2)[N+](=O)[O-])=C1	169687812	LSWWCQFEKJKFOM-KNGSKEOJSA-N	284.271	1.537	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C=C(C)CC[C@@H]1O	2356406602	AMBNTPYCDHUUJH-IKOXMDCHSA-N	266.337	1.572	30	1	CDEF	
CC#CC#CC=C1O[C@]2(CCCO2)C[C@H]1OC(C)=O	2356419951	KJCLIZWIRSAGDL-HUUCEWRRSA-N	260.289	1.756	30	1	CDEF	
C=CC[C@H]1C[C@](O)(C=CC(C)(C)O)C(OC)=CC1=O	2356436040	YLILXMIOQPWCOR-XHDPSFHLSA-N	266.337	1.740	30	1	CDEF	
COc1cccc(OC)c1-c1nnc(N=C(N)N)s1	27997947	NYKFZTRWFJRIID-UHFFFAOYSA-N	279.325	1.127	30	1	CDEF	
C=C(C)C#CC1=C[C@H](O)[C@@H]2O[C@@]2(CC=C(C)C)[C@@H]1O	2356688263	UAAPCPSYCUMTPM-FZKCQIBNSA-N	260.333	1.722	30	1	CDEF	
C=C(C)C#C[C@@H]1C[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@H]3[C@H]1O	2356722779	PHEKSAGWYUBZTP-XBGPERTJSA-N	278.348	1.013	30	1	CDEF	
NC(N)=NC(=O)Nc1ccc([N+](=O)[O-])c(Cl)c1	45230292	ZHQRXXFOCKGXRV-UHFFFAOYSA-N	257.637	1.054	30	1	CDEF	
O=C(COc1cccc2ccccc12)ON1C(=O)CCC1=O	43285462	UWJCDQDIRAFBIW-UHFFFAOYSA-N	299.282	1.826	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C/C=C(/C)C[C@@H](O)[C@H]12	40977492	WTCGFIKYXVUXSH-QUQITNQDSA-N	264.321	1.492	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1[C@@H](O)CC(=O)[C@]12C	198238096	WFMZXKFPRCNRAW-XXXNABEJSA-N	264.321	1.470	30	1	CDEF	biogenic
C=C[C@]1(C)C[C@@H]2OC(=O)[C@@](O)(CO)[C@@H]2C[C@H]1C(=C)C	238741965	BMRYEUWYCXKHSO-SZWZKDINSA-N	266.337	1.430	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)C(C)=C[C@@H](O)[C@@H]3O	238744865	JOCVTPCEWQNAQR-PVZBEVCSSA-N	264.321	1.182	30	1	CDEF	
O=C(CCCCCONC(=O)Nc1ccccc1)NO	95593704	VSXKWQGXNQZLAW-UHFFFAOYSA-N	281.312	1.806	30	1	CDEF	
C/C(=N\NC(N)=S)c1cccc(NC(=O)C(C)C)c1	299856016	BMGYXTADSXSLQY-CXUHLZMHSA-N	278.381	1.838	30	1	CDEF	
C/C(=N\NC(=S)N1CCCC1)c1nc2ncccc2[nH]1	17257663	UTMJFMJUBBDLKQ-RQZCQDPDSA-N	288.380	1.652	30	1	CDEF	
N#Cc1ccc(-c2cc3[nH]c(=S)[nH]c(=O)n3n2)cc1	169309402	LLXJXGKRHZXSGB-UHFFFAOYSA-N	269.289	1.619	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@H](C)[C@@]1(O)C=CC(=O)[C@@]21C	169329408	LLQCRTZROWMVOL-VTKTVLEHSA-N	262.305	1.390	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@@]2(C)C(=CC1=O)C=C[C@H](O)[C@@H]2C	1857534002	PSBUPTRMQGNIJB-AVNXNWIJSA-N	262.305	1.716	30	1	CDEF	
C[C@]1(O)CC[C@@H]2[C@](O)(C1)[C@@H]1O[C@@H]1[C@@]1(C)OC(=O)CC[C@]21C	2356334239	CBGRIGQKMAWNBD-POTKSHEPSA-N	296.363	1.152	30	1	CDEF	
CC(C)=CC(=O)C=C(C)[C@]1(O)CC[C@@](C)(O)[C@@H](O)C1	2356398020	TUURBIZBTGUYMU-ZNMIVQPWSA-N	268.353	1.495	30	1	CDEF	
CSc1ccc(C[C@@H](C#N)NC(=O)[C@@H]2CCCN2)cc1	48998433	RWJCMMQLIQESEK-JSGCOSHPSA-N	289.404	1.711	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(CO)=C\C[C@H]12	238785185	BIWFCYHZMKXRAY-ZFYQKKOWSA-N	264.321	1.496	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(C(=O)C=CN[C@@H]1C)[C@@H](C2)C3=O	587438469	FWKBDBJUMOABGM-OGOZKOCGSA-N	285.299	1.256	30	1	CDEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(O)nc(=N)[nH]c2[nH]1	587191815	RYRSEVJDUSNPEJ-SSDOTTSWSA-N	296.290	1.483	30	1	CDEF	
CC(C)(O)[C@@H]1CC2=C(O1)C(=O)c1c(O)cccc1C2=O	13434391	FAOFEWWJHPMSEN-JTQLQIEISA-N	274.272	1.585	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)C(C)=C[C@@H]12	2356430660	YMCUJJNBPMHFGO-HAFSJTIUSA-N	280.364	1.820	30	1	CDEF	
CC1=CC[C@H](O)[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC1	2356392757	NVMYBXMBRSFQGR-YTTQYIQMSA-N	266.337	1.813	30	1	CDEF	
CCCCN(/N=C/c1cccc(OC)c1)/C(N)=N/[N+](=O)[O-]	103171359	ZDFPWNITZNLDNQ-XNTDXEJSSA-N	293.327	1.638	30	1	CDEF	
C=C1C(=O)C[C@@H]([C@](C)(O)CCC=C(C)C)[C@H](O)[C@H]1O	29038831	CBBNBHQRNCDHQF-UQOMUDLDSA-N	268.353	1.351	30	1	CDEF	
COC(=O)[C@]1(C)CC(C)(C)[C@@H]2[C@H](O)C[C@H](C)[C@H](C=O)[C@]21O	2356574221	RSSBVGMNANJWQY-IFVUQFMGSA-N	298.379	1.159	30	1	CDEF	
C[C@@H]1C[C@H](O)[C@@H]2[C@@H]3C1=C[C@@H](O)[C@@]3(C=O)CC2(C)C	2356745631	MVFWHTSNLGAMTI-NEHRELRRSA-N	250.338	1.536	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@H]2/C=C(\C)[C@H](O)CC1=O	238780307	IQADXBOTLZRBFL-UNMFIQLMSA-N	264.321	1.781	30	1	CDEF	
C=C1C[C@@H](C[C@H](C)C(=O)C[C@H]2COC(=O)C2=C)OC1=O	523041908	WGAYVDVJAJUGKO-KPXOXKRLSA-N	278.304	1.573	30	1	CDEF	biogenic
C[C@@](O)(C(=O)Nc1ccccc1C#N)C(F)(F)F	13808650	KRMYJAYLHTVWNH-SNVBAGLBSA-N	258.199	1.810	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21	15056151	DZESPMMROLVXTM-STPMZVSXSA-N	262.305	1.390	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(CO)=CCC[C@@]1(C)O[C@H]21	254014900	BAURYGOYSLZFPX-RMRHIDDWSA-N	264.321	1.734	30	1	CDEF	
N#CCCCOc1ccccc1C(=O)CC(=O)C(=O)O	13531964	OZSGEZVVXJEIDT-UHFFFAOYSA-N	275.260	1.596	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1cccc(C#N)c1	2356300470	MEKZMTYOESBGFQ-FGTMMUONSA-N	279.387	1.991	30	1	CDEF	
C/C(O)=C1/C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C1=O	103198259	BWJKBKKFCSBSQC-QBQSQJOESA-N	276.248	1.037	30	1	CDEF	
C[C@@H](N/N=C(\S)N1CCCCC1)c1cccnn1	26975589	JFRRGCNHIWHGCB-SNVBAGLBSA-N	265.386	1.814	30	1	CDEF	
COC(=O)/N=C1/NCC[C@H](c2ccc(OC)cc2)N1	27756997	GWOVHFXBUUVNQP-LLVKDONJSA-N	263.297	1.442	30	1	CDEF	
Cc1cn2c(/C=N/N=C(N)N)c(-c3ccncc3)nc2s1	35086135	MFCDJISWKILSIT-UBKPWBPPSA-N	299.363	1.374	30	1	CDEF	
O=C(O)CCSC1=C(CO)C(=O)c2ccccc2C1=O	79382938	LTMAIZHDHNVZJO-UHFFFAOYSA-N	292.312	1.520	30	1	CDEF	
C=C1[C@H](O)C[C@@H](C(C)C)[C@@H]2[C@@H]([C@H](C)O)C(=O)C[C@@H]12	238768920	NZWVZCYBBOPPOD-LOVAHEPDSA-N	252.354	1.782	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H]3[C@H](C[C@@H]12)[C@@](C)(O)C[C@H]3O	257568679	VNPALOJXXXSTCR-DMLGPZFASA-N	264.321	1.182	30	1	CDEF	
NC(N)=NC(=O)c1ccc(-c2cccc([N+](=O)[O-])c2)o1	13642663	QYHQCZXTCYMFKH-UHFFFAOYSA-N	274.236	1.268	30	1	CDEF	
COc1c2c(c(O)c3c1C(=O)C(O)=C(C)C3=O)OCO2	14647639	OZKMIWOQPAVUGN-UHFFFAOYSA-N	278.216	1.341	30	1	CDEF	
CC(C)(C)NC[C@H](O)CON=C(C1CC1)C1CC1	28755920	FLNWZZIIHDRLFB-LBPRGKRZSA-N	254.374	1.928	30	1	CDEF	
C=C1[C@@H]2[C@H](OC)[C@@]3(C=O)[C@@H](CCC[C@@]13C)[C@H]2CO	2356354822	BAGCUEZMLLBELR-HCDMYHGNSA-N	250.338	1.801	30	1	CDEF	
CCCC1=C(N2CC2)C(=O)C(CCC)=C(N2CC2)C1=O	100824193	KCWWFIVMXTZQGJ-UHFFFAOYSA-N	274.364	1.878	30	1	CDEF	
C=C1[C@H](O)CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@H]1O	2356397591	FVOPNOOQXZXYRT-WJUUCBRBSA-N	266.337	1.572	30	1	CDEF	
CO[C@H]1C[C@@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1	101349665	DGFODDFZJTVDBE-AICCOOGYSA-N	291.395	1.294	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)CC[C@@H]12	2356555276	PAZYHLOHSAAEKM-UONOGXRCSA-N	264.321	1.496	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@@H]3C[C@H](O)[C@@H]12	238757055	JKKINZIOUQDBFU-BFCNOLMLSA-N	250.294	1.343	30	1	CDEF	
C=C(CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@@](C)(O)[C@H](O)C1	257405573	DIVJRNQAZRYCIO-QVHKTLOISA-N	272.385	1.367	30	1	CDEF	endogenous,in-man
Cc1[nH]nc2c1[C@H](c1ccc(O)c(O)c1)[C@@H](C#N)C(=N)O2	169685586	FKKCHFSMHOTUGA-PRHODGIISA-N	284.275	1.771	30	1	CDEF	
CC(=O)[C@@H]1C(=O)O/C(=C\C=C\c2ccccc2)C1=O	1866844	WEPRPFMBHUVIRA-UMLQJFJUSA-N	256.257	1.915	30	1	CDEF	
CCOC(=O)C1=C(Nc2ccccc2)O[C@@H](C)C1=O	100810761	RVPZZPVQLNECGB-VIFPVBQESA-N	261.277	1.861	30	1	CDEF	
NC1=CC(=O)c2ccc(-c3cccnc3)nc2C1=O	103124572	GVPXDFWHSPTNIW-UHFFFAOYSA-N	251.245	1.365	30	1	CDEF	
C=C1C(=O)CC=C(C)[C@H](O)[C@H](O)[C@H]2[C@H]1CC2(C)C	2356616477	YEIMVIJKXVOUFS-AHLTXXRQSA-N	250.338	1.846	30	1	CDEF	
CC1=C2C[C@@H]3[C@](C)(C=CC(=O)[C@]34CO4)C[C@H]2OC1=O	2356821648	GDFMBPQUPSDMLT-FKGLVLAHSA-N	260.289	1.553	30	1	CDEF	
C=CCN1c2ccccc2C(=O)[C@@H](C)S1(=O)=O	61943363	NUOOSOLQKBUSJV-SECBINFHSA-N	251.307	1.594	30	3	CDEF	
Cn1c(N)c(/N=C/C=C/c2ccccc2)c(=O)n(C)c1=O	38295425	JRBCXTRSZYCJQQ-PNTUOKEUSA-N	284.319	1.082	30	1	CDEF	
N#Cc1c(C/C=C/c2ccccc2)[nH]c(N)nc1=O	42920057	QCPQZBNCADQQPH-QPJJXVBHSA-N	252.277	1.480	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)CC/C(C)=C/[C@@H](O)[C@@H]12	238763185	YMNZWKHEJQGPIA-YIBILXFUSA-N	264.321	1.492	30	1	CDEF	
C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)C[C@H](O)[C@H]1O	238749403	JRYNTQNUYYMUED-AZOQWGPISA-N	264.321	1.492	30	1	CDEF	
O=C(CS[C@H](c1ccccc1)P(=O)(O)O)NO	96284899	IKUWJQAZPLAXHU-SECBINFHSA-N	277.238	1.102	30	1	CDEF	
C=C1[C@H]2C[C@@H]3C(=C)C(=O)O[C@H]3C[C@@]2(C)[C@@H](O)C[C@H]1O	238758288	ZEIYNPAINVEWGP-CZYNCPRBSA-N	264.321	1.182	30	1	CDEF	
C=C1[C@H]2[C@@H]3OC(=O)[C@@H](C)[C@H]3[C@@H](O)C[C@@H](C)[C@H]2C[C@H]1O	257441978	IBIJTDJAWRYXRF-UAOBTDOLSA-N	266.337	1.118	30	1	CDEF	endogenous,in-man
C[C@H](NC(=O)[C@H](CS)Cc1ccsc1)C(=O)O	169325691	IDAODEAROOVHFR-CBAPKCEASA-N	273.379	1.426	30	1	CDEF	
COC(=O)NC1=N[C@@H]2C=C(C(=O)c3ccccc3)C=C[C@@H]2N1	29318286	JDAQAJZGRORFPQ-QWHCGFSZSA-N	297.314	1.418	30	1	CDEF	
CC#CCCn1ncc2c(N)c(C(=O)NCCC)cnc21	26575527	ACDHPPFWSPYZTH-UHFFFAOYSA-N	285.351	1.567	30	1	CDEF	
C(#Cc1ccc2c(c1)OCCO2)CO/N=C1\CN2CC[C@@H]1C2	27711288	OWARDIJXFJAZRS-GBUWSYLDSA-N	298.342	1.517	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](c2cccc[n+]2[O-])[C@H]1O	26393651	YLQHLGXBLFLRRG-HZPDHXFCSA-N	296.326	1.855	30	1	CDEF	
C=C1[C@H](C(=O)C(C)C)O[C@@H]2[C@@H]1CC[C@@](C)(O)[C@@H]2O	2356453247	SEVJOWSZAADOIH-DKTYCGPESA-N	254.326	1.057	30	1	CDEF	
C=C1CO[C@]2(OC)C=C3C=CC(=O)[C@H](C)[C@@]3(C)C[C@]12O	2356455763	HKZPSJMPWWKZDM-BJKJVOPESA-N	276.332	1.758	30	1	CDEF	
CC#CC#CC#CC=C[C@H]1OCCC[C@@H]1OC(C)=O	2356500555	VMRYKZFDDDKPHZ-CVEARBPZSA-N	256.301	1.683	30	1	CDEF	
CC(=O)O[C@@H]1CC(=O)C=C2[C@@](C)(O)CCC[C@@]21C	2356562569	WSHZSFQZXOPQES-RDBSUJKOSA-N	252.310	1.759	30	1	CDEF	
COC[C@@H]1C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@@H]21	2356607695	NJXSWQXKMKLHDG-SFEJEDPTSA-N	296.363	1.439	30	1	CDEF	
CC1=C2[C@@H]([C@H](C)C[C@H]2O)[C@H]2[C@@H](CC1=O)[C@@]2(C)CO	32296630	YIEFDGFNXNISQJ-FEBFAIQHSA-N	250.338	1.537	30	1	CDEF	biogenic,in-vitro
C=C([C@H](C)C(C)=O)[C@@]1(OC(C)=O)OC(=O)C=C1OC	80929156	MNZYWYKDSAVJSR-WPPNPWJKSA-N	268.265	1.114	30	1	CDEF	
C[C@H]1C[C@@](C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C[C@H]1C	253639808	SCBYLKYOPFUZQD-LRDNVRMFSA-N	288.395	1.807	30	1	CDEF	
COc1ccc(/C=C/C=N/[C@@H](CC(=O)O)C(=O)O)cc1	653702435	PWQGZJFLZSECCP-WTKUCZCJSA-N	277.276	1.707	30	1	CDEF	
N#Cc1ccc(-c2nc3c[nH]c(=N)[nH]c-3n2)cc1F	587143736	YABWTPVKUNOXBN-UHFFFAOYSA-N	254.228	1.395	30	1	CDEF	
N#Cc1nc2nc(-c3cc(CO)ccc3F)[nH]c2nc1C#N	587141091	XBZCQLFUIIQTHL-UHFFFAOYSA-N	294.249	1.395	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C(C)[C@@H](O)C[C@H]3O)C[C@H]12	209332930	XCGRJSZSZBYZRC-UYDZFFJVSA-N	264.321	1.326	30	1	CDEF	
COC(C[C@H]1O[C@H]1C(=O)[C@@H](C)OCc1ccccc1)OC	12477848	ZOBBKJUVSAWLEA-AXAPSJFSSA-N	294.347	1.937	30	3	CDEF	
CC1=CO[C@@]2(Oc3cc(O)c(=O)cc(C)c3C[C@@H]2C)C1=O	14585665	QVKZINLSZSENCW-QFYYESIMSA-N	288.299	1.831	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@@H](C)C[C@@H](O)[C@@H]12	100064975	VNVJJYZZBJKJFF-JPQQYXRWSA-N	262.305	1.390	30	1	CDEF	
C=C1[C@H](O)C[C@H]2[C@@H](C)C[C@H](O)[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@@H]12	100776957	IBIJTDJAWRYXRF-UVBMHCHCSA-N	266.337	1.118	30	1	CDEF	endogenous,in-man
[N-]=[N+]=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1F	58508858	RWFNWWAXGHHLIS-BAJZRUMYSA-N	279.235	1.386	30	1	CDEF	
COc1ccc2c(c1)C[C@@H](C(=O)O)N2C(=O)[C@@H](C)CS	28259808	AGQFANADMDZKAK-UFBFGSQYSA-N	295.360	1.603	30	1	CDEF	
CCCSc1ccc2c(c1)=NC(=NC(=O)OC)N=2	2356530346	ANIKQBPJRYVUII-UHFFFAOYSA-N	263.322	1.564	30	1	CDEF	
CC(=CCO)C(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@@]1(C)O	2356727129	HXWXSJDOBHMAOB-IUODEOHRSA-N	266.337	1.417	30	1	CDEF	
C=C1[C@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O)C[C@@H]12	238766180	FZHVZHPJLXWJIZ-FXBRUWNDSA-N	266.337	1.118	30	1	CDEF	biogenic
CC1=CC(=O)[C@@]2(CN1)NCCc1ccc(F)c(C)c12	962095171	WHSXWCGNRROLHH-OAHLLOKOSA-N	260.312	1.551	30	1	CDEF	
CN(C)S(=O)(=O)c1cc(C[C@@H]2CO2)ccc1Cl	1857606458	ULUOHQRKAYGQMH-SECBINFHSA-N	275.757	1.532	30	1	CDEF	
Cc1cccc(/C(=N/O)n2c(C)cc(O)nc2=O)c1	1857772115	LWBSVLCLZGQWTC-QINSGFPZSA-N	259.265	1.250	30	1	CDEF	
C=C(CO)[C@H]1COc2cc3oc(=O)ccc3c(OC)c2O1	14615891	IXDSYCIVSAULRQ-GFCCVEGCSA-N	290.271	1.490	30	1	CDEF	
C[C@@H](Nc1ncc(C(=O)NO)cn1)c1ccccc1	166604763	GISXYSUVYKFPRD-SECBINFHSA-N	258.281	1.769	30	1	CDEF	
C/N=C(\C)C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O	101480475	GVNASBQJACEVCV-FBWGLTFQSA-N	253.298	1.677	30	1	CDEF	
CC(C)C[C@@H](C(=O)CN(C)Cc1ccccc1)C(=O)NO	101077113	ORYUASKRRZMTMX-AWEZNQCLSA-N	292.379	1.855	30	1	CDEF	
O=C1C=CC=C/C1=C\NN1C(=O)[C@@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	104034576	LLDJUQRSTIDHJD-VBAPRZNFSA-N	296.326	1.267	30	3	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCOC2=O)[C@@H]1O	26280442	URDVPKNCLOVDLN-OLZOCXBDSA-N	288.303	1.583	30	1	CDEF	
C#CCC[C@@H]1CC[C@H](C[C@H](O)[C@H](O)C#C)N2CCC[C@H]12	2356760457	LGKRXMUNNVSPLB-HHARLNAUSA-N	275.392	1.388	30	1	CDEF	
C[C@@]1([C@@]2(C)C=C[C@](C)(O)CC2)CC(=O)C=C1CO	85638759	MKMOUQVTTUPKSO-SOUVJXGZSA-N	250.338	1.992	30	1	CDEF	endogenous,in-man
NC1=C(/C(N)=N\O)[C@@H]2CCCN2C(=O)N1c1ccccc1	49722505	YVUBTLUYFCGWHX-JTQLQIEISA-N	287.323	1.008	30	1	CDEF	
O=C(CCCCCCn1cc(-c2cccnc2)nn1)NO	45338882	SWXKWKXKYRFEFV-UHFFFAOYSA-N	289.339	1.796	30	1	CDEF	
Cc1cc(C#Cc2nc3c(N)ncnc3[nH]2)ccc1[N+](=O)[O-]	587262671	WDNDFQYBXSCAHY-UHFFFAOYSA-N	294.274	1.552	30	1	CDEF	
N#Cc1cc(Cl)c2[nH]c(C[C@@H](O)CC(=O)O)nc2c1	586889865	LVIPXVVUMRWCRV-SSDOTTSWSA-N	279.683	1.466	30	1	CDEF	
CC(=O)O[C@@H]1CCc2c1[nH]c1c2C(=O)C=C(N2CC2)C1=O	13558537	NLRQPAAVAARJLS-LLVKDONJSA-N	286.287	1.144	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3[C@@H](O)C[C@@]2(C)C=CC1=O	14497974	LUHMMHZLDLBAKX-ATYMOLOSSA-N	262.305	1.390	30	1	CDEF	in-vitro
CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(C#N)cc2)NC1=O	1857553702	GTYSXDKDPIPJEE-NHXNDTTKSA-N	284.315	1.682	30	1	CDEF	
C=C(C(=O)OC)C1=CC=C(C)[C@H](O)CC[C@@]2(C)O[C@@H]2C1=O	2356400805	KNPCPDRRJCEGQP-XNRPHZJLSA-N	292.331	1.470	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@@H](O)[C@H]12	2356374751	FAIKGOKPMORPNZ-OHSPIRMXSA-N	294.347	1.095	30	1	CDEF	
c1cncc(/N=C2\NC[C@@]3(CN4CCC3CC4)O2)c1	114087548	KEEAZYDQOLFVOL-AWEZNQCLSA-N	258.325	1.153	30	1	CDEF	
Cc1nc(O)c(C#N)cc1C(=O)NCc1ccccc1	64447089	AMTIHIBIDCIRSC-UHFFFAOYSA-N	267.288	1.897	30	1	CDEF	
C=C(C(=O)O[C@@H]1C[C@H]2N[C@H]1[C@@H]1O[C@H]12)c1ccccc1	2356704668	CSOVVIZBUODROO-POQQGIQPSA-N	257.289	1.123	30	1	CDEF	
C=C1[C@@H]2CC[C@@](C)(O)[C@@H](O)[C@@H]2O[C@H]1C(=O)C(C)C	38418871	SEVJOWSZAADOIH-QIWZIZFYSA-N	254.326	1.057	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(CO)CC[C@@H](O)[C@]3(C)CC[C@@H]12	138556387	PKQIXCPUGBPWSG-WJNVRWDZSA-N	264.321	1.328	30	1	CDEF	
O=C(O)CC/C(C(=O)O)=C(/C(=O)C(=O)O)c1ccccc1	238757296	SKCSQJGCWHCXHU-LUAWRHEFSA-N	292.243	1.043	30	1	CDEF	
Cc1ccccc1CNC(=O)N[C@@H](CC(C)C)C(=O)NO	95590246	NYPQDKAFBOTHBO-ZDUSSCGKSA-N	293.367	1.714	30	1	CDEF	
COc1ccc(Cl)cc1C#CC1=C[C@H](C(=O)O)ON1	587912727	XGXZBHBVOHYGMP-GFCCVEGCSA-N	279.679	1.572	30	1	CDEF	
Cc1nc(Cl)cc(NNC=C2C=CC(=O)C=C2)n1	13125089	HYDLHNDUTAOIFF-UHFFFAOYSA-N	262.700	1.934	30	3	CDEF	
C[C@]12OC(=O)CC[C@]1(C)[C@H]1CC[C@@](C)(O)C[C@]1(O)[C@@H]1O[C@@H]12	1857745884	CBGRIGQKMAWNBD-HAAZRRINSA-N	296.363	1.152	30	1	CDEF	
CC1=C2CC[C@H](C)[C@]3(O)C=CC(=O)[C@]3(C)[C@H]2OC1=O	2356415173	BPVQNBYPLJDFIA-SVKVFRCMSA-N	262.305	1.535	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@H](CO)C[C@H](O)[C@H](O)[C@@H]2C	100771984	NPIIWZCGVADPIE-GXYBRJDSSA-N	254.370	1.719	30	1	CDEF	endogenous,in-man
C=C(C(=O)O)[C@H](C=C1C(=O)C=C[C@]1(C)O)CCC(C)=O	2356732331	ARZDSTJTDVJYCF-NHYWBVRUSA-N	278.304	1.429	30	1	CDEF	
CC(=O)[C@@H]1[C@H](c2cccnc2)C(=C(C)O)C(=O)C[C@@]1(C)O	2356832204	IAAREEADLLPSJN-BZUAXINKSA-N	289.331	1.926	30	1	CDEF	
CC/C=C(\C)C(=O)C[C@@H](O)CC1CC(=O)NC(=O)C1	49035147	BAEGAMYPGYGYRE-VKJYCEFSSA-N	267.325	1.106	30	1	CDEF	
CCCCCCCCCCNS(=O)(=O)NO	43482038	XPDNQZKXFDWIGQ-UHFFFAOYSA-N	252.380	1.940	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3C[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(C)[C@H](O)C1	85849347	HSKDIWXLQLBLPQ-ADEIYEECSA-N	266.337	1.011	30	1	CDEF	in-man
O=C(CCCCc1cn(Cc2ccc(F)cc2)nn1)NO	96907699	DITDSCIRTVPFSL-UHFFFAOYSA-N	292.314	1.684	30	1	CDEF	
O=C1[C@H]2[C@H](C(=O)N1N=C1CCCCC1)[C@H]1C=C[C@H]2O1	254016394	JCNDJRBSMNGKTD-DDHJBXDOSA-N	260.293	1.245	30	3	CDEF	
CCOC(=O)[C@H](C#N)/C(N)=C1\C(=O)O[C@@H]2CCCC[C@H]12	263591190	LQJMMPDAGYAKPD-QKJAKXTASA-N	278.308	1.018	30	3	CDEF	
N#Cc1cc2nc(COCCN)[nH]c2cc1C(F)(F)F	587244607	GZPUZWYXQJWAEE-UHFFFAOYSA-N	284.241	1.929	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(CCNC[C@@H]1C#N)[C@@H](C2)C3=O	587438783	IABNSVNDZPTPIZ-PKWAYOAASA-N	284.315	1.314	30	1	CDEF	
O=C1CCC(=O)N1[C@@H](C#CCN1CCCC1)c1ccccc1	13448124	XYIJOTOXQIJOIN-INIZCTEOSA-N	296.370	1.976	30	1	CDEF	
NC(N)=NC(=O)c1ccc(-c2cc(Cl)ccc2O)o1	13642726	CYAJZBRFURRKRG-UHFFFAOYSA-N	279.683	1.719	30	1	CDEF	
C=C1CC[C@@]2(O)C[C@@]1(O)[C@H](C)C(=O)[C@@H]2C=C(C)C	2356326602	XMSUMOLPNNGWLR-OSRDXIQISA-N	250.338	1.990	30	1	CDEF	
CN1[C@H]2C3=C(C[C@H]1C[C@@H]2O)O[C@@H](c1ccccc1)CC3=O	2356407265	VMLHZHSLMGIVED-ABYLEIOUSA-N	285.343	1.809	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](n2cccnc2=O)[C@@H]1O	27553224	JUTCMHUWFKIKHD-KBPBESRZSA-N	297.314	1.236	30	1	CDEF	
CO[C@@H]1C[C@@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1	101349649	DGFODDFZJTVDBE-VYDRJRHOSA-N	291.395	1.294	30	1	CDEF	
COC(=O)c1cccn1CC#CI	27640499	DWGUODAGUUPHFY-UHFFFAOYSA-N	289.072	1.671	30	1	CDEF	
C=CC(CC)(CC)[C@H](N)C(=O)N1[C@H]2C[C@H]2C[C@@H]1C#N	28466680	FBNJTCGTBDCXNZ-FVCCEPFGSA-N	261.369	1.819	30	1	CDEF	
C[C@H]1CC=CC(=O)[C@@H]1C(=O)C[C@H]1CCCN1CCCO	28644961	RQOOACKVJJWLLA-WOSRLPQWSA-N	279.380	1.574	30	1	CDEF	
C=C1C=C[C@H]2[C@@H](CC[C@@H](C)[C@H]2O)[C@@H]1C(=O)CCO	2356593023	VERHFCHINWYQLU-GGUBGCTKSA-N	250.338	1.703	30	1	CDEF	
C(=N\NC1=NCCN1)\c1cccc2cc3ncccc3nc12	38156777	OQGQSEQDFSPMFR-JMIUGGIZSA-N	290.330	1.666	30	1	CDEF	
COc1ccc(-c2cc(NC(=O)CS)[nH]n2)cc1	40949463	RQLVAEMTQGYHQN-UHFFFAOYSA-N	263.322	1.954	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C)=C/[C@@H](O)[C@H]12	238756080	WMVRNUCMFRNMFV-GIUVSWJFSA-N	264.321	1.733	30	1	CDEF	biogenic
CN(c1nc(N)nc(Cl)n1)C1(C#N)CCCCC1	96924098	ICZXRWXYSCCVRN-UHFFFAOYSA-N	266.736	1.770	30	1	CDEF	
CN(C)C(=O)Cc1nc2cc(C#N)cc(Cl)c2[nH]1	587197092	IHWLODVPYNASMO-UHFFFAOYSA-N	262.700	1.719	30	1	CDEF	
C#CCCOC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587442067	OBEXEAJHARKRLI-JSGCOSHPSA-N	272.300	1.851	30	1	CDEF	
C=CCn1c(=O)c2c(nc(C)n2CC)n(CCCC)c1=O	13553795	BOTAPXRTZQILBN-UHFFFAOYSA-N	290.367	1.674	30	1	CDEF	
O=c1n(/N=C/c2ccccc2)c(=O)n2n1[C@@H]1C=C[C@H]2CC1	1652601	CXWIGQCGZYLJJW-DFHVEKNXSA-N	282.303	1.140	30	1	CDEF	
C[C@@H]1CC(=O)[C@@H]2[C@H]1C[C@@]1(O)C(=O)C[C@@]2(C)[C@@]1(C)C=O	2356401370	BAVVLAFUQDYDDC-WUEPUJKGSA-N	264.321	1.147	30	1	CDEF	
CC1=C/C(=C2\C[C@](O)(C(F)(F)F)ON2)C(=O)C=C1	104033170	JGCVBBGJSZHAER-GQYWMQPJSA-N	261.199	1.502	30	3	CDEF	
COc1cc(C)c(-c2nnc(N=C(N)N)s2)cc1OC	27997806	KKVYULRLVPTBLJ-UHFFFAOYSA-N	293.352	1.436	30	1	CDEF	
CC=C(Cl)[C@]12O[C@]1(Cl)[C@H](O)C=C(OC)[C@@H]2O	2356530402	CLAFUBPFUBWURK-UTINFBMNSA-N	267.108	1.099	30	1	CDEF	
CCCC(C)=CC(=O)N(O)CCC[C@@H](N)C(=O)O	2356696288	SCFONGGWRAYUID-SNVBAGLBSA-N	258.318	1.143	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@H](OC)O[C@@H](O)[C@@]3(C)C[C@H]12	238761718	OQKWMUHOISHMAG-IJKWJPDOSA-N	296.363	1.848	30	1	CDEF	
O=C(C[C@H](O)c1cc(Cl)cc(Cl)c1O)NO	96931661	JUEDDYGDNNQQSN-ZETCQYMHSA-N	266.080	1.628	30	1	CDEF	
CC1=C2C(=O)C=C(CO)[C@H]2[C@H]2OC(=O)[C@H](C)[C@H]2CC1	238765538	SNIFBMIPCYBVSS-NKBRHBOISA-N	262.305	1.392	30	1	CDEF	
O=C(O)c1ccnc(N/N=C/c2ccccc2O)n1	653918569	ZTURRKQIFPRYFQ-VGOFMYFVSA-N	258.237	1.326	30	1	CDEF	
COC(=O)c1ccnc2[nH]c(-c3ccc(N)c(C#N)c3)nc12	587249993	QUGCFKXLTIXOAB-UHFFFAOYSA-N	293.286	1.865	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C=CN(C)[C@@H]1C	587390763	IPTPNGRKYJUWPB-QLJPJBMISA-N	286.331	1.698	30	1	CDEF	
CON/C=C(\C(C)=O)C(=O)Nc1ccc(Cl)cc1	957608729	RAYLZEHFHYMTHX-YRNVUSSQSA-N	268.700	1.902	30	1	CDEF	
C/N=C1/S/C(=C\c2ccc(O)c(OC)c2)C(=O)N1C	13114947	DMNJGQHVWXDZIH-UKCOVKCYSA-N	278.333	1.933	30	3	CDEF	
Cc1cc(O)cc(O)c1C(=O)OC1=CO[C@H](C)CC1=O	14618639	DWLLTZQBTFJUAM-MRVPVSSYSA-N	278.260	1.782	30	1	CDEF	
CC(C)=C1C[C@@H](O)[C@@](C)(O)CC[C@@H](O)/C(C)=C/C1=O	169296001	AGMVUQMPIYDZOG-DTSCTTNPSA-N	268.353	1.495	30	1	CDEF	
O=C1C=CC(Br)=C/C1=C\Nc1cn[nH]n1	104020276	MEQDYXNTSNEXBQ-GQCTYLIASA-N	267.086	1.518	30	3	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(C)CC[C@H]12	2356472754	HUJLNUHHBACWHZ-XLFUENPSSA-N	264.321	1.733	30	1	CDEF	
CC(=CC[C@]12O[C@H]1[C@H](O)C(C)=CC2=O)CCC(=O)O	2356507366	SFHMKUALUHIBHB-HZSPNIEDSA-N	266.293	1.215	30	1	CDEF	
CC=CC#CC#CC#CC=C[C@H](CO)OC(=O)C(C)C	2356529780	RFSVINRTVSTZCD-MRXNPFEDSA-N	270.328	1.689	30	1	CDEF	
CC1=C2C[C@@]34O[C@@](C)(C[C@@H]3OC(=O)[C@@H]4C)[C@H]2CC1=O	2356581258	QGPGUQHQDUNHBS-SCFRMGGYSA-N	262.305	1.775	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@@H]3[C@@H](O)[C@@H]12	2356601375	UHIDZLOHKIJPTQ-PUUNCGEASA-N	266.337	1.406	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3[C@H](O)[C@@H]12	40879582	JEPPTGUOOWLKBL-XKKYHAADSA-N	266.337	1.262	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)[C@@H](C)C(=O)[C@@H]1O[C@@H]13	238775940	ILXNJGJFJRUHHW-SVWYSVCKSA-N	262.305	1.487	30	1	CDEF	
COC(=O)c1ccnc2[nH]c(-c3cnc(C#N)s3)nc12	587021466	IONGOCLLZROFGO-UHFFFAOYSA-N	285.288	1.740	30	1	CDEF	
N#CCSc1nc(NN)c2c(c1C#N)CCCC2	66099102	RMIOKIWYAYMLKO-UHFFFAOYSA-N	259.338	1.733	30	1	CDEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](C)[C@H]2C[C@H]1O	102982119	ZEZFRBHOAWDOET-IDYPBWOSSA-N	266.337	1.813	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@@H](O)[C@@H]2C1	2356330770	AHHXXSUWYCRPQZ-HYFYGGESSA-N	268.353	1.654	30	1	CDEF	
CC1=C2C3=C(C(=O)C[C@@H](C)C3)[C@@H](C)C[C@@]2(O)OC1=O	70451212	GOVDXHQBFLNYLG-VJGMYXETSA-N	262.305	1.884	30	1	CDEF	biogenic,in-vitro
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@@H](O)C(=C)[C@]2(O)C1	38418769	BVXPLISOTNGKBH-ARILJUKYSA-N	252.354	1.782	30	1	CDEF	
CC(C)=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@]3(O)C[C@H]12	40835589	RUZKNYOAJBNWNZ-WZIZPHDVSA-N	276.332	1.781	30	1	CDEF	
C=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@H]3C[C@H]12	257401610	CYMAWWCMMZZOTB-PCAYGOKWSA-N	262.305	1.390	30	1	CDEF	
CC#Cc1nc2ccc(S(=O)(=O)N(CC)CC)cc2[nH]1	587952964	CIABXJYMJNAJMQ-UHFFFAOYSA-N	291.376	1.965	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1ccc(=N)[nH]n1	587913393	SFPXQTYRGLVDAE-UHFFFAOYSA-N	259.696	1.951	30	1	CDEF	
O=C1CS/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)N1	33321834	CAWNRJMVCHPPDP-WZUFQYTHSA-N	264.266	1.148	30	1	CDEF	
C=C1C(=O)O[C@@]23CC(C)(C)[C@@H]4O[C@@]42[C@H](C)CC[C@@]13O	13311020	VLJBPLOIFLPLAP-KNZKUKMOSA-N	264.321	1.567	30	1	CDEF	
C=CC(CC)(CC)[C@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21	13648733	FBNJTCGTBDCXNZ-MROQNXINSA-N	261.369	1.819	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CCC2=CC(=O)[C@@H](O)[C@H](C)[C@@]2(C)C1	153499664	JFTHGZFUIMSRLC-FMRSBHEDSA-N	264.321	1.940	30	1	CDEF	
N#Cc1c(/N=C/[C@@H]2C(=N)NNC2=O)sc2c1CCCC2	1857747409	FZDNTHJXEWOGFZ-JPEBENEDSA-N	287.348	1.429	30	1	CDEF	
C=C1C[C@H](O)[C@H](O)[C@]2(C)CC[C@H]([C@H](C)C(=O)O)C[C@H]12	2356420211	SBWBWLKTRRBWNG-MRWSCNBVSA-N	268.353	1.811	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)C(=C)[C@@H]1C[C@H](O)[C@H](C)[C@H]21	2356387511	WHEHTIGCPBNOIX-DDASBUEYSA-N	264.321	1.038	30	1	CDEF	
CC(C)=CCC[C@@](C)(O)[C@H]1CC(=O)C(CO)=C[C@@H]1O	29038796	VVFRCGYFPGXPDJ-AEGPPILISA-N	268.353	1.352	30	1	CDEF	
CCn1c(C#Cc2ccccc2)nc2c(N)ncnc21	29563206	AXENMZHFYBPHQF-UHFFFAOYSA-N	263.304	1.828	30	1	CDEF	in-vivo
C/C(=N/NC(=S)N1CCCN(C)CC1)c1ccccn1	38821189	QVSKEZJLRMKXTC-VBKFSLOCSA-N	291.424	1.318	30	1	CDEF	
CC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@@]2(C)[C@H](O)C[C@@H](O)C3(C)C	34212798	ICGLVNYUWABLDK-GPVWGEJLSA-N	250.338	1.536	30	1	CDEF	
CC(=O)N(O)C[C@H]1C[C@]1(c1ccccc1)P(=O)(O)O	40763472	DKLANOGEGNSBII-VXGBXAGGSA-N	285.236	1.317	30	1	CDEF	
CCC(=O)/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2	238761641	OPOFIXPDEMKSON-YIYPRUTESA-N	284.359	1.957	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]34C[C@@H](O[C@H]4O)[C@@H]12	523041392	OURDJVKQQOPENX-LVINBTHCSA-N	278.304	1.069	30	1	CDEF	biogenic
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](O)[C@@]3(CO)C[C@H]12	5706957	MRKDDZNWFZRYRN-DGAUTFDNSA-N	266.337	1.264	30	1	CDEF	biogenic
O=C(Cc1ccc([N+](=O)[O-])cc1)C1=C(O)COC1=O	169309522	BXYSHBARINCHQH-UHFFFAOYSA-N	263.205	1.075	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC[C@@]3(C)O[C@H]3C[C@H]12	1589417	SSZZFAJCDFWCJW-RQVRSSQJSA-N	264.321	1.973	30	1	CDEF	
C=CC=C(COC(C)=O)C1=C[C@@H](OC(C)=O)CCC1=O	2356374938	KQEHSHCEWPDFOL-ZDUSSCGKSA-N	278.304	1.883	30	1	CDEF	
CCOC(=O)[C@@H]1O[C@]1(C)[C@H]1CCC[C@@H]1C(=O)OC	2356284108	NYFSLFFIXQKETN-AVWBDOJWSA-N	256.298	1.296	30	1	CDEF	
Sc1nnc(-c2cnccn2)n1/N=C/c1ccccc1	103226594	LHKZNCITENPUSX-LZYBPNLTSA-N	282.332	1.906	30	1	CDEF	
CC(=O)Nc1cc(-c2ccccc2)oc1C(=O)N=C(N)N	28822462	HYFCQUGITIVIQB-UHFFFAOYSA-N	286.291	1.319	30	1	CDEF	
O=C1CN(/N=C/c2ncc(-c3ccc(F)cc3)o2)C(=O)N1	26580223	NSILJEIZFWTIGC-OMCISZLKSA-N	288.238	1.366	30	1	CDEF	
C[C@H]1C[C@H]2CC(=O)C(O)=C3CCN4CCC[C@]2(O)[C@@]34C1	2356436262	GUHDXXGJMVTAEM-DPDCMNJDSA-N	277.364	1.787	30	1	CDEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)[C@H](O)CC1=O	2356447682	AGPIUDYJZWWHMF-BNOWGMLFSA-N	262.305	1.701	30	1	CDEF	
C=C1C[C@]2(C[C@H](O)C[C@](C)(O)[C@@H]3CC=C[C@H]32)OC1=O	2356551739	PUTRCODLHXBWBL-MYYUVRNCSA-N	264.321	1.326	30	1	CDEF	
CC(C)=CC[C@@]1(O)C(=O)C(C(=O)CC(C)C)=C(O)[C@H]1O	32215661	QSHUUGSBRMSXKV-HUUCEWRRSA-N	282.336	1.445	30	1	CDEF	endogenous,in-man
Cc1oc(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N	40949607	DAMQWAXXULMMLH-UHFFFAOYSA-N	278.699	1.717	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccco1	195522647	JCZDQZKLFRLFSB-GQCTYLIASA-N	254.050	1.393	30	1	CDEF	
C=C(C)[C@H](O)CC/C(C)=C/[C@H](O)C/C(=C/CO)CO	238744758	WMKMOCFUIGOIHI-NIINRLPVSA-N	270.369	1.312	30	1	CDEF	
C/C=C\C(=O)C1=C(OC)O[C@](C)(/C=C/C=C\[C@H](C)O)C1=O	238787755	SDJFAZYNJXZUJT-CSAAJOFVSA-N	292.331	1.841	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C)[C@@H](O)[C@H](O)C[C@H]2C=O	95636177	YIGYYGXJIDAEOF-KYFQHEKYSA-N	252.354	1.926	30	1	CDEF	in-vitro
COC(=O)[C@@H](/C=N/NC(N)=S)c1ccc(C)cc1	653718529	VKNKPJTYCFSRGM-UQDQQJHMSA-N	265.338	1.071	30	1	CDEF	
C(=NOCc1ccccc1)c1nc2cnncc2[nH]1	587190285	HCRJQZWMQDNASI-UHFFFAOYSA-N	253.265	1.904	30	1	CDEF	
C#CC#CC(=O)c1ccccc1C/C(=C/C(=O)CCO)OC	14638619	VKYWDXPCKHARDA-SSZFMOIBSA-N	296.322	1.530	30	1	CDEF	
C[C@H]1C[C@H](O)CC2=C1C(=O)[C@H]1[C@@H]3CCCN3CC[C@H]1O2	15263412	WNDBXOYUMYCREE-NAYUARGSSA-N	277.364	1.484	30	1	CDEF	in-vivo
O=C(O)CCC/N=C/c1c(O)oc2ccccc2c1=O	8381871	CYTUISHPIJEGKT-OVCLIPMQSA-N	275.260	1.782	30	1	CDEF	
C=C1[C@H](O)[C@@H](O)CC(C)(C)[C@]12CC=C(CO)CC2	2356335942	HLOIDCWKBJKBMD-YDHLFZDLSA-N	252.354	1.783	30	1	CDEF	
O=C(O)C1=C(N[C@@H]2C[C@H]2c2ccccc2)OCC1=O	29552706	AFDWFMPLEJPEJT-VHSXEESVSA-N	259.261	1.028	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc2c(c1)OCO2	2356454901	APLXYHQZRWARLP-OWCLPIDISA-N	298.386	1.849	30	1	CDEF	
CC1=CC[C@H]([C@@](C)(O)CC=C[C@H](CO)C(=O)O)CC1=O	2356530751	KACVMEMFQAZWRF-XUJVJEKNSA-N	282.336	1.302	30	1	CDEF	
CCCOc1ccccc1-c1nnc(N=C(N)N)s1	28000322	YYYFBPYMTQTADA-UHFFFAOYSA-N	277.353	1.899	30	1	CDEF	
CCCCCC[C@H](O)[C@@H]1C[C@@H](O)C2=C(O1)[C@H](O)CCC2=O	40879327	YSFPWLQJKYZZEG-ASEORRQLSA-N	298.379	1.445	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1cccc(O)c1)C(=O)NCC#N	82061274	UQPDNPLVOJULTM-ZDUSSCGKSA-N	289.335	1.176	30	1	CDEF	
CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)[C@H](C)N1C	13584719	XDFYRRGTGGLWGP-XHDPSFHLSA-N	273.332	1.905	30	1	CDEF	
CC1=CC(=O)[C@H](O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@]12O	14783266	NYNFUJAJEKSDTJ-UEEZHKSASA-N	268.353	1.185	30	1	CDEF	biogenic,in-vitro
CO[C@]12C[C@]34O[C@@H]3CC[C@H](C)[C@@]4(C)C(=O)C1=C(C)C(=O)O2	2356397957	KUOOZGVTOMLISP-LLWNGPDLSA-N	292.331	1.749	30	1	CDEF	
CC(=O)OC12C[C@@H]3C[C@H](CC(CC(=O)NO)(C3)C1)C2	101666243	XLTKJEDCQYCZPC-IENTYSSBSA-N	267.325	1.784	30	1	CDEF	
O=C1C=CC(=O)c2c(O)nc(-c3ccccc3)nc21	29220176	RGPQQGGHVSDOKW-UHFFFAOYSA-N	252.229	1.784	30	1	CDEF	
C[C@]12C=CC3=C[C@H](CO)C[C@H](O)[C@@H]3[C@@]1(C)C(=O)C=CO2	2356835699	KUIUVKRUEXQWDJ-OTJKUPJXSA-N	276.332	1.350	30	1	CDEF	
CC[C@@]1(NC(=O)C=C(C)CCO)OC(C)=CC1=O	2356851016	QDAPKWVTWSEXCT-CYBMUJFWSA-N	253.298	1.041	30	1	CDEF	
CC(C)(C)[S@](=O)N1C[C@H]2CC(=O)C=C2[C@@H]1CCO	61924382	KFCGHJZRUAFDBR-RJVCPDIVSA-N	271.382	1.031	30	3	CDEF	
COc1ccc(/C=C/C(C)=N/O[C@H](C)C(N)=O)cc1	49783771	OAXLRBLWXHJUBA-HFVJFENXSA-N	262.309	1.975	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C(=O)C/C(C)=C/CC[C@@]1(C)O[C@H]21	299844288	IGDZAGDUPNOYHK-JANYGTCSSA-N	262.305	1.941	30	1	CDEF	
O=C(Cc1ccccc1)Nc1ccc(C(=O)NO)nc1	1857534326	KHCGDOSZEMWAGW-UHFFFAOYSA-N	271.276	1.382	30	1	CDEF	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@@H]1C1CCCC1	1772655090	FNFHMJJSYSKTDZ-GFCCVEGCSA-N	276.340	1.412	30	1	CDEF	
CN/C(=N/C(N)=S)N[C@H]1CCCc2cc(C)cnc21	169319387	KUDHJCYHYDMAIT-JTQLQIEISA-N	277.397	1.176	30	1	CDEF	
Nc1nonc1C(=N[C@@H]1CCCc2ccccc21)NO	1857576915	REYXPMSLAPYHAV-SNVBAGLBSA-N	273.296	1.455	30	1	CDEF	
CC1=NN(C2=NCCS2)C(=O)/C1=N/Nc1ccccc1	100584706	FFISKORZNOUWTB-LFIBNONCSA-N	287.348	1.775	30	3	CDEF	
N#C/C(=N\O)C(=O)Nc1cccc(C(F)(F)F)c1	66098663	NUOTTYMUCUXBHF-LZYBPNLTSA-N	257.171	1.998	30	1	CDEF	
CC[n+]1ccn(CCCC(C)(C)[N+](=O)[O-])c1/C=N/O	28770186	ZVZJTVJTMOAABQ-UHFFFAOYSA-O	269.325	1.439	30	1	CDEF	
N#Cc1c(NC(=O)c2nnn[nH]2)cccc1N1CCCCC1	27862805	PHNBUCSALYTTBV-UHFFFAOYSA-N	297.322	1.314	30	1	CDEF	
COC(=O)CC1=C[C@]2(C)C(=CC1=O)C=CC(=O)[C@H]2C	2356578993	NBQICFUFQFZMHL-PSLIRLAXSA-N	260.289	1.766	30	1	CDEF	
C=C1[C@H](O)C[C@@H]2C[C@]3(CO)CCC(C)(C)[C@@H]3[C@]12O	2356637798	GFKKVCMMVHTMDU-MUGBGTHKSA-N	252.354	1.473	30	1	CDEF	
COC1=CC(=O)C([C@@]2(C)OC=C(C)C2=O)=C(C)C1=O	2356801653	QTXFUTOATGTAAH-CQSZACIVSA-N	262.261	1.247	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1C(=O)C/C(C)=C/CC[C@]1(C)O[C@H]21	195488814	IGDZAGDUPNOYHK-NGWFQRAASA-N	262.305	1.941	30	1	CDEF	
C/C1=C\[C@@H]2OC(=O)[C@H](C)[C@@H]2CC[C@]2(C)O[C@@H]2C[C@@H]1O	238780310	PNXAVRUABLDLOM-OKTKYYPVSA-N	266.337	1.813	30	1	CDEF	
C/N=C1/NC[C@@H](c2cccc(NC(=O)c3ccc[nH]3)c2)N1	473118624	KTSFAZZYJDYSTB-ZDUSSCGKSA-N	283.335	1.487	30	1	CDEF	
CC1(C)CC2=C(C1)[C@](C)(O)C1(CC1)[C@](C)(O)C2=O	13328480	BEIZYNQPHZLIRC-UONOGXRCSA-N	250.338	1.968	30	1	CDEF	
O=C1C(N2CCCC2)=CC(=O)c2c1c(CO)c1n2CCC1	13556180	PONQSYFACZOQKA-UHFFFAOYSA-N	286.331	1.285	30	1	CDEF	
Fc1ccccc1C#CCO/N=C1\CN2CC[C@@H]1C2	13780105	OESVJCHGVUTKBW-BVFVFODLSA-N	258.296	1.885	30	1	CDEF	
C#C[C@@H]1CCCC[C@@H]1OC[n+]1ccn(C)c1CN=O	169713028	JTMFHKALSGSKSO-OLZOCXBDSA-N	262.333	1.745	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)C=C(C)CC[C@@H]1O	2356406605	AMBNTPYCDHUUJH-XHJNMGKDSA-N	266.337	1.572	30	1	CDEF	
COc1ccccc1CC[S@@+](C)CC[C@H](N)C(=O)O	28262767	RFOIKRWTXUTCLS-BUXKBTBVSA-O	284.401	1.288	30	1	CDEF	
COc1ccccc1CC[S@@+](C)CC[C@@H](N)C(=O)O	28262756	RFOIKRWTXUTCLS-BLVKFPJESA-O	284.401	1.288	30	1	CDEF	
C[C@@]1(O)CC(N2CCCC2)=C(N2CCCC2)C1=O	116832352	AQQYFYYRFLYWIQ-CQSZACIVSA-N	250.342	1.113	30	1	CDEF	in-vitro
COC(=O)C1=C(C)O[C@](C)(C=CCC[C@H](C)O)C1=O	2356618315	MZNXCQWXVAGCJY-LKFCYVNXSA-N	268.309	1.509	30	1	CDEF	
CC1(C)C[C@H](O)C[C@]2(C)[C@@H]1CC[C@]1(CO1)[C@H]2CO	2356635401	YQPIUTNSNHPICW-OEMOEHNSSA-N	254.370	1.961	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C=O)CCCC(C)=C[C@@H](O)[C@@H]12	2356715247	SHTYEGPEYZMENA-AAVRWANBSA-N	264.321	1.781	30	1	CDEF	
CC1=CC(=O)[C@@](O)([C@@]2(C)CC(=O)CC2(C)C)C1=O	2356728771	USNQVQSHCJPDPF-KBPBESRZSA-N	250.294	1.211	30	1	CDEF	
O=C(NC1CCCCC1)C1=C/C(=C2/C=CC=CC2=O)ON1	137907462	MLQIUSYBIRRSCW-NTCAYCPXSA-N	286.331	1.803	30	3	CDEF	
C=C(CN(C)C)c1nc2cc3c(cc2[nH]1)OCCO3	587191228	RXVDMOJHXMTUPE-UHFFFAOYSA-N	259.309	1.909	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)[C@@H](O)CCC(=C)[C@@]21O	13486662	CFUWPZZLCJXNSQ-FUQNVFFISA-N	264.321	1.326	30	1	CDEF	in-man
CC(C)C1=CC2=C(C(=O)C[C@H]2C)[C@@](C)(O)C[C@@H]1O	15059726	WLVFIKBXIVYVEO-DVJZZOLTSA-N	250.338	1.990	30	1	CDEF	biogenic,in-vitro
O=C1C=C2C[C@]3(O)CCc4c(ccc(O)c4O)C3=C2CC1=O	169687809	RYWYMGOCCUUMCP-QGZVFWFLSA-N	298.294	1.401	30	1	CDEF	
CCCCCC[C@H]([C@@H](C)O)n1cnc2c1NCN[C@@H]2C=O	169729300	CGESHRANVGJAJL-JHJVBQTASA-N	294.399	1.988	30	1	CDEF	
O=C1NC(N/N=C/c2ccccc2)=N/C1=C\c1ccco1	6010011	JBVSHLLXEPXXIV-XMHXKSDUSA-N	280.287	1.730	30	1	CDEF	
CC[C@@H]1[C@H]2N/C(=N/C#N)N[C@@]1(C)Oc1ccccc12	103218070	VIISUJNPLVVPSB-OSMZGAPFSA-N	256.309	1.892	30	1	CDEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)[C@H](O)[C@H](O)C[C@@H]2C	2356721785	OCZNKZTZGZPZCU-REALQLAVSA-N	250.338	1.846	30	1	CDEF	
CC(=O)C1=C2CC[C@](O)(C(=O)O)[C@H]3C[C@@]2(CC1)CO3	2356862182	UXQDXSRFQITGMN-KWCYVHTRSA-N	266.293	1.051	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@](C)(O)C3=CC[C@@](C)(O)[C@H]3C[C@@H]12	238762640	SKXYOUKPVUIPFP-LOISDPQCSA-N	264.321	1.326	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@@H]21	238752566	ICKWITMQEROMDG-DJTSFZEESA-N	264.321	1.326	30	1	CDEF	
N#C/C(=N/Nc1ccccc1)C(=N)N1CCOCC1	96243615	DOCDPQYKUANKSI-UNGDLVQZSA-N	257.297	1.288	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@@](O)(C=O)[C@]2(O)C1	13337734	IITYBZWPSVSQLZ-NGFQHRJXSA-N	282.336	1.279	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1cccc(F)c1	103242330	YUEGKNMSWAXVJP-STQMWFEESA-N	261.300	1.210	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](n2ncccc2=O)[C@@H]1O	27555715	KXTOKSDUOQRQBX-GJZGRUSLSA-N	297.314	1.236	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)C=C3OC(=O)C(CO)=C3C=C12	2356476465	JOUWMMWCDZYSMY-OAHLLOKOSA-N	258.273	1.581	30	1	CDEF	
CC1(C)OC(=O)C(C=NCc2ccccc2)C(=O)O1	2356842984	NAMRJDDLMPLAOO-UHFFFAOYSA-N	261.277	1.710	30	1	CDEF	
N#C[C@@H]1CS[C@H]2C[C@](N)(CC3CCCCC3)C(=O)N21	43021973	JEFBRUNEFKFXDS-MBNYWOFBSA-N	279.409	1.852	30	1	CDEF	
CCCCCCCCNC(=O)CC(=O)N[C@H]1CCOC1=O	43177283	AKNPZRBDNYWXSO-LBPRGKRZSA-N	298.383	1.285	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)CO	238754119	RCUGJWNEYPPGLA-XTELSCJUSA-N	252.354	1.329	30	1	CDEF	
CC#CC#C/C=C1/C=C[C@]2(C[C@@H](OC(C)=O)CO2)O1	238769711	DHCRCTPXDITURB-KWLXYHDNSA-N	258.273	1.532	30	1	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(C)O)[C@H]2C(=C)[C@@H](O)C[C@@H]12	238775266	PDGAQYSSZSIVSF-IROTVPAZSA-N	264.321	1.182	30	1	CDEF	
C[C@@H](CS)C(=O)N(CC(=O)O)[C@H]1C[C@H]2CC[C@H]1C2	253691504	USAXCUHSDRCEKI-NAKRPEOUSA-N	271.382	1.654	30	1	CDEF	
CC1(C)CC2=NC(C)(C)C(=O)C(C(C)(C)O)=C2N1	1857636025	HSAIADLDIJXYIG-UHFFFAOYSA-N	250.342	1.586	30	1	CDEF	
CCC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCC1	13648749	GUYQTMZLQWXYGS-MROQNXINSA-N	261.369	1.797	30	1	CDEF	
Cn1ncc2c(=O)n(/N=C/c3ccccc3)cnc21	984690	NMBRCUQFFSCKOJ-FRKPEAEDSA-N	253.265	1.012	30	3	CDEF	
CCCCC[C@H](O)[C@H](CC=O)SC[C@@H](N)C(=O)O	2356284830	SALPDUSHMTYYOH-VWYCJHECSA-N	277.386	1.030	30	1	CDEF	
C=CC(CC)(CC)[C@@H](N)C(=O)N1[C@@H](C#N)C[C@H]2C[C@H]21	58662113	FBNJTCGTBDCXNZ-LOWDOPEQSA-N	261.369	1.819	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@]2(n3ccccc3=O)O[C@H]12	27557304	IBNFCXCBCMDAEN-WBVHZDCISA-N	294.310	1.991	30	1	CDEF	
C[C@@H]1CCCC[C@@H]2[C@H](O)C=CC(=O)[C@H]2CC(=O)O1	2356671651	GMJXWCKAYFFQDQ-NOOOWODRSA-N	252.310	1.614	30	1	CDEF	
C=C[C@H]1[C@H]2C=C(CO)C[C@@]1(N)c1ccc(O)nc1C2	2356683186	KKOQTAOXNQUZKU-PGUXBMHVSA-N	258.321	1.238	30	1	CDEF	
Cc1ccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)cc1	40393564	UZPAQIFNKLEECI-UHFFFAOYSA-N	257.297	1.107	30	1	CDEF	
CCc1ccc(C2=NN(CCC#N)C(=O)CO2)cc1	40829050	YMSTTYVUTYTNQW-UHFFFAOYSA-N	257.293	1.683	30	1	CDEF	
C/C(=N\NC(N)=S)C1[C@H]2[C@@H]3C[C@H]4[C@H]5C[C@H]([C@@H]42)[C@@H]1[C@H]53	100623097	ALFWJIDUOABPHT-NOXSQUIESA-N	261.394	1.590	30	1	CDEF	
C=C1CC[C@@H]2O[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@@H]2CC1=O	2356621278	USIVAPDVUIPNDQ-GZCFXPHUSA-N	262.305	1.941	30	1	CDEF	
CC1=C2[C@](C)(CC1=O)[C@H](O)[C@H]1CC(C)(C)C[C@@]21O	2356844232	NSPUTKPKBSIVGV-GXTAWKLYSA-N	250.338	1.824	30	1	CDEF	
O=C(NO)c1cc2ccn(Cc3ncccc3CO)c2cn1	45245799	WRWVAMAWCDJUIV-UHFFFAOYSA-N	298.302	1.091	30	1	CDEF	
C=CC[C@H]1C[C@H](O)[C@@H]1NS(=O)(=O)c1ccc(C)cc1	98207858	KFIWUGSQQLTLIY-FPMFFAJLSA-N	281.377	1.599	30	1	CDEF	in-vitro
COc1ccc(Cl)cc1C#Cc1cnc(CO)n1C	587911948	ZLWYSSBRIDMMPK-UHFFFAOYSA-N	276.723	1.974	30	1	CDEF	
CC[C@H]1OCCC[C@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	586909889	FWOVVGBGZWDJFY-LDYMZIIASA-N	282.307	1.769	30	1	CDEF	
CC#CC(=O)N[C@H]1CCCN(C2Cc3ccccc3C2)C1	12315204	YQNDNHKEHPHOLZ-INIZCTEOSA-N	282.387	1.758	30	3	CDEF	
COc1ccc(C2=NO[C@H](C(=O)CS)C2)cc1	13491367	CKBXWCRDYIPREJ-LBPRGKRZSA-N	251.307	1.687	30	1	CDEF	
C=C(C)[C@@H]1CC[C@H](C)[C@]2(O)[C@H](O)[C@@H](O)C(C)=C[C@@H]12	2356323065	HDMGZVUWLBSYIE-GXYBRJDSSA-N	252.354	1.638	30	1	CDEF	
O=C1C(=C\NO)/C(=N/c2ccccc2)N=C2C=CC=CN12	100457315	UUBKUTOJMGOKQO-PRPHQEAXSA-N	280.287	1.904	30	1	CDEF	
NCCc1c[nH]c2c1C(=O)C(c1cccnc1)=CC2=O	1911583232	MBVQFOBJPKXUNF-UHFFFAOYSA-N	267.288	1.374	30	1	CDEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(COC(C)=C1)C2=O	105566377	KVSVWEPZXZHDAA-UHFFFAOYSA-N	288.255	1.716	30	1	CDEF	
COC(=O)c1ccc2cc(C(=O)NO)sc2c1	28899940	JYJVHWSQAODEFJ-UHFFFAOYSA-N	251.263	1.807	30	1	CDEF	
CC(C)=CC(=O)C[C@@H](C)[C@@H]1C[C@@H](O)[C@@](C)(O)[C@@H]2O[C@@H]12	100782375	YFDIAFVTFRYMNI-KJCZUFAUSA-N	268.353	1.447	30	1	CDEF	endogenous,in-man
CC1=CC(=O)[C@@](C)(O)C(=O)C1=NCc1ccccc1C=O	2356457187	GQWJDJPTGWBDPU-MRXNPFEDSA-N	285.299	1.289	30	1	CDEF	
COC(=O)[C@@]1(C)C[C@H]2[C@H](C1)C[C@]1(O)C(=O)C(O)=C(C)[C@]21C	2356526565	BZEAXBLCXACAHJ-DRAUORQLSA-N	294.347	1.748	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@@H]12)[C@](C)(O)CC3=O	2356692779	KOEXSQIXUSEFFS-XQKHAXAPSA-N	262.305	1.535	30	1	CDEF	
C[C@@H]1C(=O)C=C2[C@]3(O)CC(C)(C)C[C@@H]3[C@H](O)[C@@]21C	2356848729	PHZRVCXTBKNJFU-FANYXSEDSA-N	250.338	1.680	30	1	CDEF	
CC(=O)NCCNc1nc2c(C)cccc2cc1C#N	35289179	QGTKYQBJYMAFBU-UHFFFAOYSA-N	268.320	1.963	30	1	CDEF	
C=CCNc1cccc2c1S(=O)(=O)N[C@H](C)CO2	96021125	OBDQPSDJUAMSFJ-SECBINFHSA-N	268.338	1.344	30	3	CDEF	
O=C1C=C[C@@]23C[C@](O)(COC2=C1)Cc1cc(O)c(O)cc13	238789257	XMTOUJKBZBHALW-HOTGVXAUSA-N	286.283	1.066	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@](C)(O)[C@@H]1CC=C(C)[C@H]21	256509025	NKXCPQWCIOWQOE-BSOITMSTSA-N	264.321	1.182	30	1	CDEF	
CCCCCCCCCCNC[C@@H]1OC[C@H](N)[C@@H]1O	1857641203	BICSYUQEDUIRJS-KKUMJFAQSA-N	272.433	1.804	30	1	CDEF	
O=C1C=CC(=CNN2CCN(c3ccccn3)CC2)C=C1	13126725	ASSVHABHFXPKOP-UHFFFAOYSA-N	282.347	1.287	30	3	CDEF	
N/C(=N\O)N/N=C/c1ccc(OCc2ccccc2)cc1	6575137	NENKMBCKDXQIFN-LICLKQGHSA-N	284.319	1.893	30	1	CDEF	
C[C@H](CS)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O	26143403	DMGKNMLYAQKRNE-BXKDBHETSA-N	279.361	1.763	30	1	CDEF	
CCCc1cc(C(C)=O)c(O)c(/C(O)=N/c2nnn[nH]2)c1	27632505	KOINNFFOVRUWNS-UHFFFAOYSA-N	289.295	1.697	30	1	CDEF	
COC(=O)[C@]12O[C@]1(C)[C@]13CC[C@H](C)[C@@H]1CC[C@@]3(C)[C@H]2O	2356517363	HNLUKFKXMSMLSA-VBZKDNHRSA-N	280.364	1.894	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CC[C@H](O)[C@@](C)(O)[C@@H]21	2356530205	HTOITNHFWAHEHQ-RIMRTXSHSA-N	266.337	1.406	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)C=C(C)C[C@@H](O)[C@@H]12	2356597369	DUDNGOIZUFKVBJ-AAVRWANBSA-N	264.321	1.492	30	1	CDEF	
O=C(CC1=COCCC1=O)OCc1ccc(O)cc1	2356793453	KOCVJNQGMXVNOL-UHFFFAOYSA-N	262.261	1.699	30	1	CDEF	
CCCC[C@H](OC)[C@@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)O	2356794111	KXYXPXAOQHIJFC-SLEUVZQESA-N	284.352	1.933	30	1	CDEF	
C=C(CC[C@H](O)CO)C(C)(C)CCC(=O)[C@@H](C)O	2356823203	GJRFVJFIPCWZJC-NEPJUHHUSA-N	258.358	1.432	30	1	CDEF	
O=C1C=CC=C/C1=C\NNC(=S)N[C@H]1C[C@@H]2CC[C@H]1C2	38167519	VKTAECFZKTXBLH-RWFYNMOTSA-N	289.404	1.723	30	1	CDEF	
CCCCCCCOC(=O)O[C@H]1CC(=O)O[C@@H]1CO	44145926	DQMIRXWIWDUAGI-WDEREUQCSA-N	274.313	1.786	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@]3(O)C[C@H]12	238734230	UFRJLTNQNNHRPM-YXRJLALLSA-N	264.321	1.568	30	1	CDEF	
COc1ccc(OC)c2c1C(=O)C=C([S@@](C)=O)C2=O	95592348	LQRFLPJRSIXNRJ-IBGZPJMESA-N	280.301	1.345	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c[nH]nc1CO	587910224	PNRCPQOVCCEPMJ-UHFFFAOYSA-N	262.696	1.964	30	1	CDEF	
CC1(C)OC(=O)C(c2nc3cccc(C#N)c3[nH]2)=C1N	587255163	GMJANYIHGKJSOY-UHFFFAOYSA-N	268.276	1.440	30	1	CDEF	
CC(=O)NCc1cc(C#N)ccc1-n1c(C)nnc1C	1857553885	BWHKMEKOONHNHJ-UHFFFAOYSA-N	269.308	1.392	30	1	CDEF	
O=[N+]([O-])c1ccc(/C=N/n2c(CO)nc3ccccc32)o1	13005196	AGVXQVLNGAJRIL-VGOFMYFVSA-N	286.247	1.912	30	1	CDEF	
O=C1C=CC(=CNNc2ncc(Br)cn2)C=C1	13130599	PAJVSMMDDIGPLM-UHFFFAOYSA-N	293.124	1.735	30	3	CDEF	
COc1cc(O)c(C[C@H]2OC2(C)C)c(O)c1C=O	2356376772	ZAWONMSUGXUADN-LLVKDONJSA-N	252.266	1.639	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CCC=C(C)C(=O)C[C@H]12	2356516872	MZDVWXBIIWIBTB-IKVITTDRSA-N	262.305	1.941	30	1	CDEF	
COc1ccc(OC)c2c1C(=O)C=C([C@@H](C)O)C2=O	26485264	ICLQMDYRRGIFRS-SSDOTTSWSA-N	262.261	1.390	30	1	CDEF	
CC1=C(N)C(=O)[C@]2(C(=O)C1=O)[C@@H](C)CC[C@H]2C(C)C	2356848754	PIGBFRXBCWBHTG-KPCOEVGBSA-N	263.337	1.629	30	1	CDEF	
C#CC#CC#CC#C/C=C/C=C\[C@@H](O)CCCCC(=O)O	38789092	GOOGOKNSXZDSND-RCGIBFCTSA-N	280.323	1.748	30	1	CDEF	
CC1=CC(n2[nH]c(C)c(C)c2=O)=N/C(=C2/C=CC=CC2=O)N1	135916045	CWEGKAJVHVRQCV-QINSGFPZSA-N	296.330	1.454	30	3	CDEF	
CC(C)(C)c1ccc(/C=N/CCS(N)(=O)=O)cc1	45301086	KYYQVPLISNAOAE-XNTDXEJSSA-N	268.382	1.692	30	1	CDEF	in-vivo
N#C[C@@H]1CCCN1C(=O)CNC(=O)CCc1ccccc1	84616006	JGRKLZOYDCJADH-AWEZNQCLSA-N	285.347	1.250	30	1	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@]2(O)C(C)=CC[C@@]12O	238751473	DWWAGGJXTFLIFO-NUNXZZDCSA-N	264.321	1.326	30	1	CDEF	
N#Cc1cc(-c2nc3ccnc(O)c3[nH]2)ccc1O	587189079	XRXWEFDWBHXRRF-UHFFFAOYSA-N	252.233	1.908	30	1	CDEF	
CC[C@H]1[C@H]2N/C(=N/C#N)N[C@@]1(C)Oc1ccccc12	103218073	VIISUJNPLVVPSB-JKOKRWQUSA-N	256.309	1.892	30	1	CDEF	
C/C(=N\NC(N)=S)[C@@H](C)Oc1ccc(F)cc1	103271176	TUWOSXFKXVXAHS-WPIAHNSYSA-N	255.318	1.802	30	1	CDEF	
C[C@H](CS)C(=O)N1C[C@H]2CCCC[C@@H]2[C@@H]1C(=O)O	28111347	ZQWGKXOILPXFBQ-CHWFTXMASA-N	271.382	1.654	30	1	CDEF	
C=C[C@](C)(O)C(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@]1(C)O	2356727256	LCXFSZISUNEVBL-ONERCXAPSA-N	266.337	1.415	30	1	CDEF	
C=C1C(=O)OC[C@@H]1C=C[C@](C)(O)C[C@@H]1C[C@@H](C)C(=O)O1	2356788150	WITNPNOFHCSJHE-ZFVXVEAMSA-N	280.320	1.365	30	1	CDEF	
CC/C=C\C[C@@H]1C(=O)C(C(=O)OC)=C[C@@H]1CC(=O)OC	40860715	VHJDPWYXHODLTH-MXFLAHGMSA-N	280.320	1.820	30	1	CDEF	
C[C@@H](C(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1	40894574	AECNWVFAWBLCAX-GFCCVEGCSA-N	299.378	1.577	30	1	CDEF	
C=CCn1c(Br)nc2c(N)ncnc21	40979216	RSFSQISQTSQYRO-UHFFFAOYSA-N	254.091	1.357	30	1	CDEF	in-vivo
C=CCc1cccc2nc(C[C@@H](O)CC(=O)O)[nH]c12	586886578	BLQJZHZJCUPMSP-SNVBAGLBSA-N	260.293	1.670	30	1	CDEF	
O=C(NO)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1	1857557753	GASSJWYDVSUMDF-UHFFFAOYSA-N	295.302	1.507	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@@H](O)[C@@H]2C	2356328150	PSBUPTRMQGNIJB-BTABJRDXSA-N	262.305	1.716	30	1	CDEF	
COC(=O)[C@H]1C[C@@H]2C(=O)C=C[C@@H]1N2Cc1ccccc1	101764381	VMMQYTHXDMPLMX-MELADBBJSA-N	271.316	1.558	30	1	CDEF	
COCCN1C(=O)N[C@@H](c2ccco2)C(C(C)=O)=C1C	8682080	JUJLRAIJNZPEHA-ZDUSSCGKSA-N	278.308	1.855	30	3	CDEF	
Cc1ncc([N+](=O)[O-])n1CC/N=C/c1ccncc1	103216245	LUGWUEXNVSQHNV-RIYZIHGNSA-N	259.269	1.614	30	1	CDEF	
CC(=NCC(C)(C)O)Nc1ccccc1C(=O)O	2356548737	CKZIANKHOZUABY-UHFFFAOYSA-N	250.298	1.986	30	1	CDEF	
Cn1cncc1C#Cc1ccc2cc(CCO)oc(=O)c2c1	36388911	PSTPMSMBIPELIW-UHFFFAOYSA-N	294.310	1.461	30	3	CDEF	
CC1(C)[C@@H](O)CC[C@@]2(C)[C@@H]1C(=O)[C@@H]1O[C@]1(C)[C@@H]2CO	85599127	YPCORLCLAAQRFS-YJYFNAJYSA-N	268.353	1.139	30	1	CDEF	
C/C(C=NNC1=c2ccccc2=NC1=O)=C/c1ccccc1	263591095	ZTPSJMXRTKMSCQ-IPVBNDNJSA-N	289.338	1.634	30	3	CDEF	
C[C@H](O)c1ncc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)s1	587022788	YMUQJYNMBYCXBZ-YFKPBYRVSA-N	297.303	1.273	30	1	CDEF	
CC[C@]1(CC#N)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963494249	YXRJZIRAFBKQGP-SWLSCSKDSA-N	274.320	1.819	30	1	CDEF	
N#Cc1c[nH]c2nc(N)nc(Nc3ccc(C(N)=O)cc3)c12	1772644469	SUVDGMAZMCFZFW-UHFFFAOYSA-N	293.290	1.254	30	1	CDEF	
CC1=C2OC=C(CO)c3ccc(C)c(c32)C(=O)C1=O	13432725	CJSUDQPWCCJANP-UHFFFAOYSA-N	256.257	1.855	30	1	CDEF	
C/C(=N\NC(=S)NC(C)(C)C)c1nc2ncccc2[nH]1	17257604	LJYGCLUAMXHVDR-QGMBQPNBSA-N	290.396	1.945	30	1	CDEF	
NC(N)=NC(=O)/C=C/c1ccc2c(c1)[C@H](O)c1ccccc1-2	103241392	KKWJERLHBNZGHX-IQIBNGDESA-N	293.326	1.562	30	1	CDEF	
COC(=O)[C@]1(c2ccc(C#N)cc2OC)CCc2cncn21	103231319	PXZFVCGILRSHDW-MRXNPFEDSA-N	297.314	1.626	30	1	CDEF	
C[C@H](CS)C(=O)N(CC(=O)O)C1CCCCC1	28262723	FGFHICIYRMWGIF-SECBINFHSA-N	259.371	1.798	30	1	CDEF	
CC1=C2[C@](C)(C=CC1=O)C[C@H](O)[C@@H]1[C@H](C)C(=O)O[C@]21C	2356700393	LBQNOOYVLSOZHB-CEQPCEMUSA-N	276.332	1.781	30	1	CDEF	
C/C=C/C(=O)C1=C(OC)O[C@](C)(/C=C\C=C/[C@H](C)O)C1=O	238787753	SDJFAZYNJXZUJT-LQQZANNCSA-N	292.331	1.841	30	1	CDEF	
NC(=S)N/N=C1\CCc2ccc(Br)cc21	96908468	FPVCPOKEYCQVSG-UKTHLTGXSA-N	284.182	1.933	30	1	CDEF	
C=C1C(=O)O[C@H]2CC(=C)[C@H](O)CC/C(C)=C\[C@@H](O)[C@H]12	5132492	KNEQPJSDSYNUHP-VHCOJAFOSA-N	264.321	1.492	30	1	CDEF	
C=CCOc1ccc(C2=N[C@H](C(=O)NO)CO2)cc1F	13474900	MSIFSMRUQDPBIB-JTQLQIEISA-N	280.255	1.041	30	1	CDEF	
CC(=O)[C@@H]1C=C[C@@](C)(C(=O)O)[C@@H]2C=C(C)C(=O)[C@@](C)(O)[C@@H]12	17311928	SZCUGOVPHAWYHH-GNNBREFNSA-N	292.331	1.365	30	1	CDEF	
C=C1C[C@H](CC(=O)[C@H](C)C[C@@H]2CC(=C)C(=O)O2)OC1=O	105490533	UXCJVXKXMQTIFR-GGZOMVNGSA-N	278.304	1.715	30	1	CDEF	
C/C(N[C@@H]1CSC[C@H]1O)=C1/C(=O)C[C@@H]2[C@@H]1C2(C)C	100150976	PQVBWGZQKVVXDJ-LLQGJFOISA-N	267.394	1.571	30	1	CDEF	
COC(=O)/N=C1/NC[C@H](c2ccc(Cl)cc2)N1	27720368	KPLTVMAZMSYGGH-SECBINFHSA-N	253.689	1.696	30	1	CDEF	
C[C@@H](N=C(N)N)c1ccc(I)cc1	29326410	BXJMDUJDLYBHJF-ZCFIWIBFSA-N	289.120	1.626	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)C=C(C)CCC1=O	2356519002	KBOUOSQJTWOYPP-RUZUBIRVSA-N	264.321	1.781	30	1	CDEF	
CC(C=C[C@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=CC(=O)O	2356679507	AVFORCKFTWHFAR-CABCVRRESA-N	280.320	1.222	30	1	CDEF	
CCCC[C@H](C)C=C[C@H](O)[C@H]1C(=O)OC(=CC(=O)O)C1=O	2356702772	SVIYZIDHCVJJFM-OUJBWJOFSA-N	296.319	1.440	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C=O)CCCC(C)=C[C@H](O)[C@@H]12	2356715250	SHTYEGPEYZMENA-XJFOESAGSA-N	264.321	1.781	30	1	CDEF	
COc1cc(CO/N=C/[C@H]2CN3CC[C@H]2C3)on1	49175236	JQBILJSZEQAZCP-MPMIHIHPSA-N	251.286	1.137	30	1	CDEF	
C=C1C(=O)O[C@H](C2=C(C)[C@@H](O)CC2=O)[C@@H]1CCC(C)=O	49034789	XXYRTFCLQHKIDU-SUNKGSAMSA-N	278.304	1.104	30	1	CDEF	
C=C1[C@@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	238770175	GLMKTMOFCGDFFQ-CXPIWQGGSA-N	264.321	1.038	30	1	CDEF	
CC1(C)CC2=C(C(=O)[C@H](O)[C@@]2(C)O)[C@]2(C)C[C@@H]2C1	142459642	KTKIBPTZPFNWGI-WQLKMTMSSA-N	250.338	1.824	30	1	CDEF	
C=CCNc1nc(N)c(C(=O)c2cccnc2)s1	95920619	QNNXJIYSLIKTDV-UHFFFAOYSA-N	260.322	1.949	30	1	CDEF	in-vitro
N#Cc1ccc([C@H]2NCCc3c(C(=O)O)cccc32)nc1	963128486	AQDNMFHKGQKHNL-HNNXBMFYSA-N	279.299	1.887	30	1	CDEF	
C[C@H]1C(=O)C2=C(C[C@@](C)(CO)C2)[C@@](C)(O)C12CC2	13328500	YGFFPRMOBZCYOE-QCZZGDTMSA-N	250.338	1.825	30	1	CDEF	
CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)CCS	13599886	RUUJMVPJNBGASC-VIFPVBQESA-N	259.371	1.639	30	1	CDEF	
NC(N)=NC(=O)c1cc2c([N+](=O)[O-])cccc2s1	13981583	IVEBVXSDAMJDIK-UHFFFAOYSA-N	264.266	1.223	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1C(=O)[C@@H]3O[C@@]3(C)[C@@H]12	169354956	IQFFYNSHANWLIR-VTTLNAODSA-N	260.289	1.551	30	1	CDEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@@](C)(O)[C@H]2C1	2356369073	PSHNMGVOBQLADD-UMBPPFEGSA-N	254.370	1.862	30	1	CDEF	
Cc1cc(F)ccc1-c1nnc(N=C(N)N)s1	28011397	UHMCYGBUOCDOSV-UHFFFAOYSA-N	251.290	1.558	30	1	CDEF	
CC[C@@]1(C)Cc2c(c(S)n(C)c(=N)c2C#N)CO1	103634525	JMPKRXUQGPMAFV-ZDUSSCGKSA-N	263.366	1.906	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@H](O)[C@H](C)[C@@H](O)C[C@@H]12	2356632674	GLYOYLKOLBGAMF-HTVCTNPSSA-N	266.337	1.572	30	1	CDEF	
C=CCOS(=O)(=O)OC/C=C/SCC=C	70455098	LRKSHTQJEZSHGG-WEVVVXLNSA-N	250.341	1.883	30	1	CDEF	endogenous,in-man
N#CCNC(=O)[C@H](CC1=CCCC1)NC(=O)c1ccccc1	82064920	YOUWPQWNLZZYLR-HNNXBMFYSA-N	297.358	1.925	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@H]2C(=C)[C@@H](O)C[C@H]1O	238750446	CXFAEUSGWYVIJU-WBSYEDSCSA-N	264.321	1.182	30	1	CDEF	
O=C(O)C/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	238777269	OLXHFTMUVUCFBM-WMZJFQQLSA-N	268.185	1.375	30	1	CDEF	
C=C[C@@H]1C[C@]2(O)C[C@]3(O)CCC=C[C@@H]3[C@]2(O)[C@]1(O)CCC	253668336	XLQFWTFMZMCGBS-IAFLNBNSSA-N	294.391	1.287	30	1	CDEF	
C=C1C(=O)C[C@@H]2[C@@H]1CC(=O)/C(C)=C/CC[C@](C)(O)[C@H]2O	299844190	WMEUFJZUIJWGOO-HBEQRLOGSA-N	278.348	1.559	30	1	CDEF	
COC(=O)[C@H]1C[C@@H](OC(C)=O)C=C2C(=O)CC[C@@H]21	5809798	OTFGUENZDCZDMS-QXEWZRGKSA-N	252.266	1.017	30	1	CDEF	
O=C(CO[C@H](CO)c1ccc(Br)cc1)NO	103233440	KLFMZYZXWPXQRI-SECBINFHSA-N	290.113	1.005	30	1	CDEF	
C=C[C@](C)(O)CC[C@@H](O)[C@@](C)(O)CCC=C(C)CO	2356564438	OXUCICPIXVUUAY-ILXRZTDVSA-N	272.385	1.534	30	1	CDEF	
CO[C@@H]1CC2=C(C(=O)c3c[nH]c(=N)nc32)C(C)(C)C1	2356770435	QUIQOTTULIPJRU-SSDOTTSWSA-N	259.309	1.674	30	1	CDEF	
CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@@H]12	195357287	HQTCRHINASMQOA-QQKNPXLJSA-N	264.277	1.239	30	1	CDEF	
CC#CC#CC#CC#C/C=C/[C@H](O)COC(C)(C)C	238759294	LOKWUWRKBRCVCW-VUSFMPOISA-N	254.329	1.752	30	1	CDEF	
C=C1[C@@H](O)[C@H](O)C[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	238732024	WKKFDXZIMBDJJO-OKWIKPQFSA-N	254.370	1.862	30	1	CDEF	
C=C1C[C@H](C[C@@H](C)C(=O)C[C@H]2CC(=C)C(=O)O2)OC1=O	254079928	UXCJVXKXMQTIFR-JFUSQASVSA-N	278.304	1.715	30	1	CDEF	
N#Cc1ncc(-c2nc3cccc(C(N)=O)c3[nH]2)s1	587022147	OCMZQAPLXDQONH-UHFFFAOYSA-N	269.289	1.657	30	1	CDEF	
C=CC[C@@]1(C)C(=O)Cc2cc3c(O)nc(O)nc3nc21	587561487	ITVIJHSAMGEQKL-AWEZNQCLSA-N	271.276	1.395	30	1	CDEF	
C#CCNC(=O)Cn1c2ccccc2[n+]2nc(C)c(C)cc12	5126970	PGIXNVPPKZMNDO-UHFFFAOYSA-O	293.350	1.141	30	1	CDEF	
Cc1ccnc2c1C(=O)C1=C(OC(C)(C)C[C@H]1O)C2=O	5822631	ZFWMBDFXZOAQEP-MRVPVSSYSA-N	273.288	1.583	30	1	CDEF	
O=C(NO)[C@H]1COC(c2cccc(OC(F)(F)F)c2)=N1	13474882	WRSWCMNXSZTAEU-MRVPVSSYSA-N	290.197	1.236	30	1	CDEF	
N#Cc1ccc(NCC[C@H](N)C(=O)N2CCCCC2)nc1	13561253	WGNWOSQRJCHYPW-ZDUSSCGKSA-N	287.367	1.095	30	1	CDEF	
CC(C)C[C@@H](C#N)NC(=O)Nc1cnc2ccccn2c1=O	169313132	SCPUPOUGGSXPIO-NSHDSACASA-N	299.334	1.754	30	1	CDEF	
C=CCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21	165371468	HOJNNBCNTXWVAY-UHFFFAOYSA-N	254.677	1.033	30	1	CDEF	
CN(CC#CCN1CCCC1)C(=O)c1ccccc1	27855396	FBINDYZTKJNZMR-UHFFFAOYSA-N	256.349	1.858	30	1	CDEF	
CCOC(=O)C1=C(N2CCCC2)C(=O)[C@@H](C(=O)OCC)C1	1862163	XKEOTYLWAPSOPX-NSHDSACASA-N	295.335	1.052	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@](O)(C(C)C)[C@H](O)[C@H]12	2356418983	CUHWMIOLJCBKOH-RMEBNNNOSA-N	254.370	1.862	30	1	CDEF	
C=C1CO[C@]2(OC)C=C3C=CC(=O)[C@H](C)[C@]3(C)C[C@]12O	2356455765	HKZPSJMPWWKZDM-VCOSZWKGSA-N	276.332	1.758	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@H](O)CC(=C)[C@H]2[C@@H]1O	2356394783	GJFLKNRHCVYMLQ-QAIIKZMUSA-N	252.354	1.638	30	1	CDEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)C=C[C@@H]3[C@H]1C5	100201862	PFBSOANQDDTNGJ-KWAZRSOSSA-N	283.327	1.406	30	1	CDEF	in-vitro
CCOC(=O)CNC1=C(Cl)C(=O)c2ccccc2C1=O	101432274	OKEVQQCLUUACAZ-UHFFFAOYSA-N	293.706	1.669	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC(=O)[C@H](C)[C@H]21	35066279	ZYSPQNWXTOPYEA-SNHBFLQPSA-N	264.321	1.470	30	1	CDEF	
COc1nccc(C#Cc2ccc(CCC(=O)O)cc2)n1	72116185	QYLXOZFONJBCMI-UHFFFAOYSA-N	282.299	1.902	30	1	CDEF	
C=C(C(=O)OC)[C@H](CCCCCCO)C(=O)OC	198494732	ANYLOCUHMLIYOF-NSHDSACASA-N	258.314	1.448	30	1	CDEF	
COc1ccccc1NN/C=C1\C(=O)C(C)=NC=C1CO	135655229	FQACZSHCVCJZIO-WQLSENKSSA-N	287.319	1.415	30	3	CDEF	
CC1=C[C@@H]2[C@H]([C@H]3C=C[C@@]2(C)C(=O)[C@]3(C)O)[C@](C)(O)C1=O	254096478	SYNMHQWAAMUPDP-VNLHITOSSA-N	276.332	1.025	30	3	CDEF	
N#Cc1cc(O)cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1	587189361	BAZHHFTXZOKOJO-UHFFFAOYSA-N	287.242	1.341	30	1	CDEF	
O=c1nc(O)c(C=Nc2cc(F)cc(F)c2)c(O)[nH]1	1779609636	JLCPJUIELODEGL-UHFFFAOYSA-N	267.191	1.210	30	1	CDEF	
CCOC(=O)[C@](C)(Cc1ccccc1)C(=O)NO	13528301	PVHIFSFEBLXSME-CYBMUJFWSA-N	251.282	1.304	30	1	CDEF	
C[C@H]1CC(=O)N2CCCC3=C(CCC2)[C@H](CC3=O)[C@@H]1O	14652769	NJPBGCJLNRAYQD-YNZJMPHRSA-N	277.364	1.675	30	1	CDEF	biogenic,in-vitro
C[N+](C)(C)[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O	205377733	ONUNGEJMNLFMAU-ZDUSSCGKSA-O	263.317	1.575	30	1	CDEF	
N#CCC(=O)N1CCC[C@H](COc2ncnc3[nH]ccc23)C1	1857656523	BOXRKFYWIBDHFC-NSHDSACASA-N	299.334	1.489	30	1	CDEF	
CC#Cc1ccc(C#C[C@H](COC(C)=O)OC(C)=O)s1	2356457857	AQPVAMWERQZQQS-CYBMUJFWSA-N	290.340	1.966	30	1	CDEF	
COc1cccc2c1CO[C@@H]2C[C@H](O)[C@H](O)[C@@H]1O[C@@H]1C	2356437460	SSAMALNYLVNQLL-ICKIJNKXSA-N	280.320	1.166	30	1	CDEF	
CC(=O)[C@@H]1C[C@H](O)[C@]23O[C@@H]2CC[C@H](C)[C@]3(C)[C@@H]1C(C)=O	2356419823	FVNONGFKXVQSQB-JLDRTTQUSA-N	280.364	1.735	30	1	CDEF	
CC(C)N1CC(=O)/C(=C(/O)c2cccc([N+](=O)[O-])c2)C1=O	103214690	AOOXQTMRHOWJSC-SEYXRHQNSA-N	290.275	1.684	30	1	CDEF	
C=CCn1cnc2c1c(=O)n(CCC)c(=O)n2CCC	28757553	NRUARHUVQRNQPB-UHFFFAOYSA-N	276.340	1.366	30	1	CDEF	in-vivo
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CC[C@H](C)[C@]3(O)C[C@@H]12	2356646244	VJHMBPAKWGACHZ-OBTPXQBUSA-N	266.337	1.406	30	1	CDEF	
COC1=C(C(C)=O)C(=O)O[C@]1(C)C=CC=C[C@H](C)O	2356740814	MHFSYGXKTKAWDK-LKFCYVNXSA-N	266.293	1.285	30	1	CDEF	
N#C[C@H](SC[C@@H](N)C(=O)O)c1c[nH]c2ccccc12	95635762	XNBDZHNCVGUXMR-PWSUYJOCSA-N	275.333	1.878	30	1	CDEF	in-vitro
N#Cc1nc(Cl)cc2nc([C@@H](O)C3CCOCC3)[nH]c12	586914093	SRIZAKQGCYOIJZ-LBPRGKRZSA-N	292.726	1.943	30	1	CDEF	
CC(=O)C[C@H](O)[C@]12O[C@@H]1C[C@@H]1[C@H](C[C@@H]2C)OC(=O)[C@@H]1C	2356381696	WITRFXGTJJAVND-XTHUUWPGSA-N	282.336	1.072	30	1	CDEF	
C[C@@H](CS)C(=O)N(CC(=O)O)C1CCCCC1	28262717	FGFHICIYRMWGIF-VIFPVBQESA-N	259.371	1.798	30	1	CDEF	
CC=CC=CC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](O)C2	2356518883	GFTDIFRKHSPLIX-DZGCQCFKSA-N	262.305	1.414	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@H]1O	2356537626	ZEZFRBHOAWDOET-IMNVLQEYSA-N	266.337	1.813	30	1	CDEF	
CCCC=C[C@@H]1C=CC(=O)[C@H](O)[C@@H]1C(=O)[C@H](C)O	2356577576	IEIDOBRKKCUFLS-QPPBUOOMSA-N	252.310	1.025	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C=O)CCCC(C)=C[C@H](O)[C@H]12	2356715248	SHTYEGPEYZMENA-RQJABVFESA-N	264.321	1.781	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@](C)(O)[C@@H]3CC[C@](C)(O)[C@@H]3C[C@H]12	34515380	WSMKPZGGGQUUQW-ACBLYQCWSA-N	266.337	1.406	30	1	CDEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1C[C@H]1O[C@](C)(CCC[C@H]1C)[C@@H]2O	238741981	NVFWOVKWYXSZQB-OIXPPJOQSA-N	266.337	1.813	30	1	CDEF	
CC1=CC(=O)[C@@]2(CN1)CC(=O)c1cc(C)cc(N)c1O2	587401966	UHPQRHRPKAOVFD-HNNXBMFYSA-N	272.304	1.357	30	1	CDEF	
N#Cc1cc(-c2nc3cc[nH]c(=N)c3[nH]2)ccc1N	587249421	KYRIYFWEDJWGHP-UHFFFAOYSA-N	250.265	1.491	30	1	CDEF	
C#CCOc1ccc(-c2nc3ncnc(N)c3[nH]2)cc1	587564738	WEYAGTQXHDXUON-UHFFFAOYSA-N	265.276	1.614	30	1	CDEF	
C#CCC1(c2nc3c(O)nc(=N)[nH]c3[nH]2)CCCCC1	586879375	PRFHUDAMTFDQQR-UHFFFAOYSA-N	271.324	1.696	30	1	CDEF	
N#Cc1cc(O)cc(-c2nc3c(N)ccnc3[nH]2)c1	587189843	FTALCHAPZKVOMA-UHFFFAOYSA-N	251.249	1.784	30	1	CDEF	
N#Cc1cc(Cl)c2[nH]c([C@H]3CSCC(=O)N3)nc2c1	587043853	OGCZKEFXCGKSAA-SECBINFHSA-N	292.751	1.992	30	1	CDEF	
COCC#C[C@@]1(O)CCCC[C@H]1CC(OC)OC	3596957	VYDZTCXVHTYSLR-JSGCOSHPSA-N	256.342	1.567	30	1	CDEF	
C=C(CO)[C@]1(O)C[C@]2(C)C(=C[C@@H]1O)CCC[C@@H]2C	2356435246	WEJKGVFUEPFCHM-FBUXBERBSA-N	252.354	1.783	30	1	CDEF	
C=C1CC[C@@H]2O[C@]2(C)C[C@H]2OC(=O)C(=C)[C@H]2CC1=O	2356621279	USIVAPDVUIPNDQ-IKVITTDRSA-N	262.305	1.941	30	1	CDEF	
CCCCCCCCCCN1C[C@H](O)C(O)[C@@H](O)C1	84602346	UOKYCUJJSJTRMC-KBPBESRZSA-N	273.417	1.525	30	1	CDEF	
CC(C)NC1=NS(=O)(=O)c2cc(C#N)ccc2S1	95583017	CWYRLUVMNRQYNF-UHFFFAOYSA-N	281.362	1.707	30	1	CDEF	
C[C@@H](CO)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@@]3(C)O[C@H]3[C@]12O	95911311	XYSPKAIJKBSRBB-JPVAKHQASA-N	254.370	1.960	30	1	CDEF	biogenic,in-vitro
C=C1C(=O)C[C@@H]2[C@H](C[C@]2(C)CO)C(=C)CC[C@@H]1O	238758395	JOPKITGVIQRWBI-GUIRCDHDSA-N	250.338	1.847	30	1	CDEF	
CC1=C2C[C@H]([C@H](C)CO)[C@@H](O)C[C@@]2(C)C=CC1=O	238787057	MUTZJZOISVRJQC-CJIMWGSBSA-N	250.338	1.847	30	1	CDEF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)C=C[C@@H]3[C@H]1C5	253673090	PFBSOANQDDTNGJ-LMCLETFFSA-N	283.327	1.406	30	1	CDEF	in-vitro
Cc1cccc2c1[C@H](O)c1cc(C(=O)N=C(N)N)ccc1-2	299839694	SKLCKJYAZFZKJB-CQSZACIVSA-N	281.315	1.471	30	1	CDEF	
N#C[C@H]1CCCN1C(=O)CNC(=O)c1cc2ccccc2[nH]1	1772571143	DLKKIDNRLYBRGP-GFCCVEGCSA-N	296.330	1.412	30	1	CDEF	
N#C[C@@H](C(=O)O)[C@@H]1C(=O)Nc2ccc(Br)cc21	13494082	SWKKKQCTKMAWMV-VXNVDRBHSA-N	295.092	1.709	30	1	CDEF	
CNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	5757570	WPSYMGHWDCYYQT-NVIHGZOMSA-N	277.364	1.601	30	1	CDEF	
C=C1CCN([C@@H](C)C(=O)O)S(=O)(=O)c2ccccc21	13661086	CUXLVVLQGBWQSR-JTQLQIEISA-N	281.333	1.567	30	3	CDEF	
Cc1ccc(C#N)c(OC[C@@H](O)CNC(C)(C)C)n1	169316112	CZFCOEHNVFPAIR-LBPRGKRZSA-N	263.341	1.390	30	1	CDEF	
CCCCC#C[C@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1	169365975	QDENTLMYBDGBCI-ARFHVFGLSA-N	294.347	1.998	30	1	CDEF	
N#C[C@@H](C(=O)Nc1ccc(Cl)cn1)C(=O)C1CC1	169714933	GEZLOUZTMXEWHQ-SECBINFHSA-N	263.684	1.792	30	1	CDEF	
CN(C)/C=N/c1nnc(-c2ccc3c(c2)OCCO3)o1	100089511	VAUSQODNMHVKLA-RIYZIHGNSA-N	274.280	1.729	30	1	CDEF	
O=C1C[C@@H]2CCC3=C(C(=O)c4cccc(O)c4C3=O)[C@@H]2O1	29213801	AKFBZBHFSBPWNF-HYORBCNSSA-N	284.267	1.793	30	1	CDEF	
CC=C(Cl)[C@]12O[C@]1(Cl)[C@@H](O)C=C(OC)[C@H]2O	2356530401	CLAFUBPFUBWURK-SGIHWFKDSA-N	267.108	1.099	30	1	CDEF	
C=C[C@@H]1[C@H]2C=C(CO)C[C@]1(N(C)C)c1ccc(=O)[nH]c1C2	36429837	NWIQTODXBDJEAN-OGHNNQOOSA-N	286.375	1.429	30	1	CDEF	
C#C[C@@H]1C=C[C@@H](Oc2ccc(OC)cc2)[C@@H](CO)O1	72105134	YQWRMVPHAIGTHC-KCPJHIHWSA-N	260.289	1.392	30	1	CDEF	
O=C(NCCS)/C(Cc1ccc(F)cc1)=N/O	44091377	PNAXKQULYKYSHF-GXDHUFHOSA-N	256.302	1.244	30	1	CDEF	
C#CCOc1ccc(-c2nc3c(O)nncc3[nH]2)cc1	587563118	FBYKEBAZMYLPGJ-UHFFFAOYSA-N	266.260	1.738	30	1	CDEF	
C=CCONC(=O)CN1C(=O)S/C(=C\CCCC)C1=O	1857552521	HHIPXQVRMYHXMM-YFHOEESVSA-N	298.364	1.990	30	1	CDEF	
CC(C)COc1ccc(-n2cc(C(=O)O)nn2)cc1C#N	1772590840	WHFSZJZMQJKPHI-UHFFFAOYSA-N	286.291	1.872	30	1	CDEF	
COc1c(O)cc2c3c1C1(C=CC(=O)C=C1)C[C@H]3NCC2	14679744	BYJAWHGHAOZTGW-GFCCVEGCSA-N	283.327	1.924	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC=C[C@@H](C)[C@@H](O)C[C@H]12	2356553458	AEHSJDJDLXZRFR-KEFKHEOASA-N	264.321	1.589	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@]12CC1=C(C)C(=O)C[C@@H]13	2356594162	KVLVLVUFTOCODT-FATJJJSSSA-N	260.289	1.695	30	1	CDEF	
C#CC#CC#CC#C/C=C/C=C\[C@H](O)CCCCC(=O)O	38789089	GOOGOKNSXZDSND-HGCCXUJVSA-N	280.323	1.748	30	1	CDEF	
N#C[C@]1(NC(=O)[C@@H]2C[C@H](F)CN2)C[C@@H]1Cc1ccccc1	84425528	YUWXKYWHTIMUMG-RZLSGREXSA-N	287.338	1.328	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)CC[C@H]1O	238775111	PPCUPSGMDOTIMV-FIXURHCKSA-N	264.321	1.492	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)C[C@H](O)[C@H]12	238745702	LLUKLZVIROBDGI-DOERSZECSA-N	260.289	1.311	30	1	CDEF	
CC(=NNC(=N)N)C(=O)Nc1ccc(Cl)c(Cl)c1	299807437	GVDPJKZRQZVJBC-UHFFFAOYSA-N	288.138	1.791	30	1	CDEF	
Cc1ccnc2c1CCN[C@@]2(CN)c1cccc(C#N)c1	963072560	SYKOSRIJZZWJBY-KRWDZBQOSA-N	278.359	1.610	30	1	CDEF	
O=C(SC[C@@H](O)[C@H](O)CS)c1cccs1	13687432	QRUCCBJNKMZJKZ-RNFRBKRXSA-N	264.393	1.273	30	3	CDEF	
C=CCC1=C[C@@]23C[C@H](C(C)(C)O)O[C@]2(CC1=O)OCO3	14515898	XZZQHLCFYXEGRV-YUELXQCFSA-N	280.320	1.461	30	1	CDEF	
CC[C@H](C)NC(=S)N/N=C(\C)c1nc2ncccc2[nH]1	17257597	XDDMAJWSRGXELH-YQWWIIDMSA-N	290.396	1.945	30	1	CDEF	
COC1=CC(=O)/C(=C2\NNC=C2c2cnc(C)s2)C=C1	104006567	MHTZYYMUWYSNKV-UVTDQMKNSA-N	287.344	1.824	30	3	CDEF	
Cc1cc(O)c2c(c1)C(=O)C(C1=CC(=O)C=CC1=O)=CC2=O	64470306	BPCGNWMSNRUYOD-UHFFFAOYSA-N	294.262	1.640	30	1	CDEF	
COc1ccc(-c2nnc(N=C(N)N)s2)cc1OC	28001657	ZJEPUFDCVUYGJW-UHFFFAOYSA-N	279.325	1.127	30	1	CDEF	
COC(=O)[C@H](C)/N=C1/C(=O)c2ccccc2C(O)=C1O	28529938	WRIVYKREPHMYDN-DCTGVVQBSA-N	275.260	1.670	30	1	CDEF	
CC[C@@H](C)[C@H](NOCc1ccccc1)C(=O)NO	28647486	OISVGEVVTLNTBZ-PWSUYJOCSA-N	252.314	1.628	30	1	CDEF	in-vivo
CC=CC=CC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](O)C2	2356518885	GFTDIFRKHSPLIX-UKRRQHHQSA-N	262.305	1.414	30	1	CDEF	
C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@]1(C)[C@@]3(C=O)[C@@]2(O)OC	2356758701	AASRFJUQYNWKGQ-XZBVAUNFSA-N	266.337	1.121	30	1	CDEF	
O=[S@]1NC(Cc2cccc(C(F)(F)F)c2)=NO1	34345071	VQSXMEPOFJYVQM-KRWDZBQOSA-N	264.228	1.760	30	1	CDEF	
COC(=O)c1cc2c(s1)C(=O)C=C(OC)C2=O	39318707	SZBMYFKRWJOIDA-UHFFFAOYSA-N	252.247	1.444	30	1	CDEF	
CC1=CO[C@@H]2[C@@]1(O)C(=O)C=C1C(=O)CC[C@H](C)[C@]12C	238783265	MAPXUNQSUZDJSL-GQPBWUKJSA-N	262.305	1.535	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)C[C@@H]12	238775178	BPUNWVGCTMEMKQ-DCWBLAMXSA-N	266.337	1.262	30	1	CDEF	
C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@@H]1[C@H](C)CCC	473249655	XQOKDPZKQJYKMM-NQBHXWOUSA-N	283.393	1.889	30	1	CDEF	
CC=CC=CC=CC(=O)C1=C(O)[C@@H](CC(=O)O)NC1=O	2356439007	BUDHPTJZOCEOIQ-SECBINFHSA-N	277.276	1.029	30	1	CDEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(CO)o1	2356832372	IAQOOGLHZIGFIE-IHRRRGAJSA-N	274.364	1.205	30	1	CDEF	
CCCCCCC[C@H](O)[C@@H](O)CC#CC#C[C@@H](O)CCO	2356836687	LCIWMPLHPOZRFX-IKGGRYGDSA-N	296.407	1.209	30	1	CDEF	
C=C1C(=O)C[C@@H]2[C@@H]3[C@H]1[C@@]2(C)CCCC3(CO)CO	34522878	RRTWNTGXIDQUEF-CABNGKKXSA-N	250.338	1.539	30	1	CDEF	
N#C[C@@H]1CS[C@H]2C[C@@H](NCCc3ccccc3)C(=O)N21	43064282	BUBCHOHAUHHBIL-MCIONIFRSA-N	287.388	1.385	30	1	CDEF	
C/C(C=NNC1=c2ccccc2=NC1=O)=C\c1ccccc1	263591094	ZTPSJMXRTKMSCQ-AOWAQQDZSA-N	289.338	1.634	30	3	CDEF	
CC(C)C/N=C(/NC#N)NC[C@H]1CC[C@H](c2cnc[nH]2)C1	653861128	HMNHLBCXNSUALM-STQMWFEESA-N	288.399	1.966	30	1	CDEF	
N#Cc1ncc(-c2nc3ccc(C(=N)N)cc3[nH]2)s1	587022204	OYBCTOVOINZAEU-UHFFFAOYSA-N	268.305	1.842	30	1	CDEF	
N#Cc1cc(O)cc(-c2nc3c(O)ncnc3[nH]2)c1	587189301	ABUCVDAQRUOMTO-UHFFFAOYSA-N	253.221	1.303	30	1	CDEF	
N#Cc1c(O)nc2nc(O)nc(O)c2c1-c1cccc(F)c1	1772621709	OPSIIPHBXKTENR-UHFFFAOYSA-N	298.233	1.819	30	1	CDEF	
COc1ccc(C2=NO[C@@H]([C@H](O)CS)C2)cc1	13491390	QUQXJJYTZQPZKL-VXGBXAGGSA-N	253.323	1.479	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)[C@H](O)c1ccccc1-2	13983002	SLYGOZCZHBERQR-CYBMUJFWSA-N	267.288	1.162	30	1	CDEF	
C/C(=N/N=C1\NC(=O)CS1)c1cccc([N+](=O)[O-])c1	5826511	RXOMAONKTRGEBS-QPEQYQDCSA-N	278.293	1.538	30	1	CDEF	
C[C@@H]1CC(=O)[C@@H]2[C@H]1C[C@@]1(O)C(=O)C[C@@]2(C)[C@]1(C)C=O	2356401369	BAVVLAFUQDYDDC-JSPKAECFSA-N	264.321	1.147	30	1	CDEF	
O=C(O)[C@@H]1[C@@H]2CCCC[C@@H]2CN1C(=O)CCS	28097015	HPHVSYSJPIGHDU-KKZNHRDASA-N	257.355	1.408	30	1	CDEF	
CCCC[C@H]([C@H](O)C(=O)NO)[S@@](=O)c1ccccc1	26389613	AEGBDHPHKYWPSA-UYSIFFEZSA-N	285.365	1.219	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@@H](O)[C@H]2C1	2356330765	AHHXXSUWYCRPQZ-DGMCESFYSA-N	268.353	1.654	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@@]2(C)[C@H](C1)[C@@](C)(O)CC[C@H]2O	2356471601	ZRMNMPPGQVXDTN-SEBNEYGDSA-N	254.370	1.863	30	1	CDEF	
CC(C)C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#N	82061229	QFHMUOZJQAMEOC-CYBMUJFWSA-N	291.326	1.610	30	1	CDEF	
O=C(NO)c1cccc(C(=O)NCCc2cccnc2)c1	96906301	AJBSMEZQBMAOOG-UHFFFAOYSA-N	285.303	1.173	30	1	CDEF	
O=C(CCCCCONC(=O)c1ccc(F)cc1)NO	95593593	ICARHZMLLYJYGQ-UHFFFAOYSA-N	284.287	1.553	30	1	CDEF	
CCc1ccc(C[C@@H](C#N)NC(=O)[C@H]2N[C@@H]3CC[C@H]2C3)cc1	145842478	BVWYJDANJKDXFW-YVSFHVDLSA-N	297.402	1.940	30	1	CDEF	
C=C1C[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O	238746917	VFZMFAPMJCXZNH-FNTRQBMGSA-N	266.337	1.262	30	1	CDEF	
Cn1cc(/N=C/c2ccccc2[N+](=O)[O-])c(C(N)=O)n1	192523	SHCSLYZYJFTKOQ-MKMNVTDBSA-N	273.252	1.178	30	1	CDEF	
C=CC[C@H]1NS(=O)(=O)O[C@H](CCc2ccccc2)[C@H]1O	12472383	UHABPAARXCCEST-MCIONIFRSA-N	297.376	1.158	30	1	CDEF	
CC(C)NC[C@H](O)COC1=CC(=O)C(=O)c2ccccc21	27993345	IVFBLZWKXKCXRZ-NSHDSACASA-N	289.331	1.168	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C=C(C)CC[C@H]1O)OC(=O)[C@H]2C	2356419080	GRUOWKYRKACQKC-ZUWCUPBKSA-N	266.337	1.572	30	1	CDEF	
CO[C@]12C[C@]34O[C@@H]3CC[C@@H](C)[C@@]4(C)C(=O)C1=C(C)C(=O)O2	2356397952	KUOOZGVTOMLISP-AQXKRNKWSA-N	292.331	1.749	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3CCC3=C[C@@H](OC3=O)[C@@H]12	2356454850	ZJYZCTMFZPNBLL-DLVZJHJZSA-N	278.304	1.357	30	1	CDEF	
Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccccc1)[n+]2[O-]	40865686	IMAYRYRXLABKQX-UHFFFAOYSA-N	277.283	1.954	30	1	CDEF	
CC(C)[C@@H](NC1=CC(=O)C=C(C(C)(C)C)C1=O)C(=O)O	473146059	CJLSKZJCBZPSME-GFCCVEGCSA-N	279.336	1.693	30	1	CDEF	
CCOC(=O)Cc1nc2cc(C#N)c(C#N)cc2[nH]1	587777811	ZBQTUHMBELJKIU-UHFFFAOYSA-N	254.249	1.412	30	1	CDEF	
N#Cc1cc(F)ccc1-c1nc2c(O)ncnc2[nH]1	587157630	CCQZXMKSENQABJ-UHFFFAOYSA-N	255.212	1.736	30	1	CDEF	
C=C1C(=O)OC[C@@H]1C(=O)N1Cc2cc3ccccc3nc2C1	13836034	ZBNZDAFYCKBXCS-ZDUSSCGKSA-N	294.310	1.806	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C3CCC(=O)[C@@H]3[C@@H](OC(C)=O)[C@@H]12	2356331925	VXBYUBODCSDROM-BARDWOONSA-N	290.315	1.715	30	1	CDEF	
C=CCOC(=O)[C@@H](C(C)=O)[C@H](NC(=O)OC)c1ccco1	7992343	LAYPJHIPFXOLEU-NWDGAFQWSA-N	295.291	1.611	30	1	CDEF	
CCC[C@@H](O)C#CCS(=O)(=O)c1ccccc1	26671098	XEUVAZMOWXANJU-GFCCVEGCSA-N	252.335	1.625	30	1	CDEF	
O=C1N[C@H]2CCCC[C@H]2N=C1/C=N/Nc1ccccc1	103272708	XGJQSBZLILIUBS-CUBVEXIESA-N	270.336	1.966	30	1	CDEF	
O=C1C2=C(OCc3ccccc32)[C@H](O)[C@]1(O)c1ccccc1	2356849131	PSYKJVRXRIJXRQ-ROUUACIJSA-N	294.306	1.759	30	1	CDEF	
C=C1C[C@H](O)[C@@H](O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@@H]12	39204663	JDSXTCWRSZUZDI-NQHOMTGGSA-N	264.321	1.182	30	1	CDEF	
C/C1=C/C[C@@H](C(C)C)[C@@H](O)[C@@H]2O[C@@]2(C)C[C@@H](O)[C@@H]1O	40847672	UOUMJKKOPWRYPB-QBCLFKMJSA-N	270.369	1.239	30	1	CDEF	in-vitro
CC(=O)N(O)CC[C@@H](Oc1ccccc1)P(=O)(O)O	95595228	LDUVGMQLIHWARH-NSHDSACASA-N	289.224	1.197	30	1	CDEF	
O=C(O)C(=O)/C=C/[C@@H](F)C(=O)c1ccccc1F	98208084	YTBJKOAMJGQNPQ-VUHVRTRXSA-N	254.188	1.556	30	1	CDEF	in-vitro
C=C1C(=O)O[C@H]2C[C@H](C)/C=C\C=C(\CO)C[C@@H](O)[C@H]12	238741534	MNNRTPWGLCQIFY-IACTYTDISA-N	264.321	1.350	30	1	CDEF	
C[C@@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)n1cc(Cl)cn1	587081565	CFQUIEOUNJHFEO-LURJTMIESA-N	298.697	1.555	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C(=O)OC)CC[C@@H]12	14453690	LWGFILXHAOZSBK-LAKFIWCKSA-N	292.331	1.676	30	1	CDEF	
COC(=O)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O	1857577798	NIKIOUGPAAMXDS-UHFFFAOYSA-N	294.270	1.348	30	1	CDEF	
CC[C@]1(C)Cc2c(c(S)n(C)c(=N)c2C#N)CO1	103634519	JMPKRXUQGPMAFV-CYBMUJFWSA-N	263.366	1.906	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1	2356300604	QZOWFPRRCLIBFP-FRRDWIJNSA-N	258.321	1.353	30	1	CDEF	
COc1nc2nc3c(c(N)c2cc1C#N)CCCC3	66260157	PQCQFSDRRXOQKV-UHFFFAOYSA-N	254.293	1.971	30	1	CDEF	
C=C(C)C=C=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]23O[C@@H]3[C@H]1O	2356794795	LLRPKSSOCRSQLN-WKKJDEOISA-N	278.348	1.475	30	1	CDEF	
CCCCCCCC[C@H](O)[C@H]1O[C@H]1C(=O)N(C)C	44202034	QVHMULWMCBFKDU-YNEHKIRRSA-N	257.374	1.954	30	1	CDEF	
C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]1C(=C)CO	257386630	BJNRYKWHTCAVLA-QBOXMOKDSA-N	266.337	1.286	30	1	CDEF	
N#Cc1c(N)nc(SCCO)c(C#N)c1-c1ccco1	1857610434	FASTVWQODNAIMB-UHFFFAOYSA-N	286.316	1.752	30	1	CDEF	
CN1CCC[C@H]1COc1cncc(C#CC(C)(C)O)c1	13611487	YEYNZFAXDZFOHU-AWEZNQCLSA-N	274.364	1.677	30	1	CDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)/C=C(\C)CC[C@@H]1O	15956551	KNEQPJSDSYNUHP-ZZJXAWDOSA-N	264.321	1.492	30	1	CDEF	
O=c1[nH]nc(-c2ccccc2)n1/N=C/c1cccnc1	1647023	OAFQNSZMDGQKQH-MHWRWJLKSA-N	265.276	1.516	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(CO)=C2CC1	2356448927	VKVLIZXYYIZTGG-GUTXKFCHSA-N	264.321	1.879	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@H]2C=C(C)C(=O)C[C@@H]1O	2356332046	ZSWCIGXOGJAYMQ-MNXVOIDGSA-N	264.321	1.781	30	1	CDEF	
Cn1c([C@@H]2O[C@@]2(C)c2ccccc2)cc(=O)n(C)c1=O	29488610	FPAOPBWIOBHKCD-ZFWWWQNUSA-N	272.304	1.071	30	1	CDEF	
COC(=O)C1=C(C)C(=O)[C@]2(O)c3ccccc3N(C)[C@@]12C	66148406	HTYPXGHYSDBPHL-JKSUJKDBSA-N	287.315	1.155	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]12	195928978	YGMIBVIKXJJQQJ-KEYSGLPXSA-N	262.305	1.246	30	1	CDEF	in-vitro
C=C(C)[C@H]1C[C@]2(C)[C@H](C[C@H](O)C[C@H]2C)[C@H](O)[C@@H]1O	238769236	SKPBTAAKXSCNMP-ZFPHAMITSA-N	254.370	1.718	30	1	CDEF	
COC(C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](C)OCc1ccccc1)OC	13879071	SUCMYWUMZFCVRZ-XTBFLFJDSA-N	296.363	1.729	30	3	CDEF	
CC#CC#CC#CC#C/C=C/[C@H](O)COC(=O)CC(C)C	14772057	ZPXMCKVFQHHNIF-UJGDBWEASA-N	282.339	1.526	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC/C(C)=C/[C@H](O)[C@@H]12	15058784	YMNZWKHEJQGPIA-YHJJZIDXSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
COc1ccc(/C=C2\N/C(=N\N)N=C2Cl)cc1	1649860	FLWDNHRHUVKKSR-TWGQIWQCSA-N	250.689	1.506	30	1	CDEF	
N#Cc1c(O)ncc2c1Nc1ccccc1S2(=O)=O	27981641	HZFNNWTZDUQZCV-UHFFFAOYSA-N	273.273	1.549	30	1	CDEF	
COC(=O)C(=O)/C=C(\O)c1ccccc1[N+](=O)[O-]	100772040	LXNYKLNMJYCHBA-TWGQIWQCSA-N	251.194	1.236	30	1	CDEF	
CC1=CC(=O)C2=C(C1=O)[C@H](O)[C@H]1[C@@H](CC[C@@]1(C)O)C2(C)C	60288943	TZRVFRBFVXPYHU-YVZBYOTBSA-N	290.359	1.559	30	1	CDEF	
C=C1CO[C@]2(O)C[C@H](C)[C@@H]3CC(=O)C(C)=C[C@H]3[C@@]12O	2356439543	UTUIPQCWJRFXEG-LOISDPQCSA-N	264.321	1.184	30	1	CDEF	
COc1cc2c(cc1O)CN1CC[C@@]23C=CC(=O)C[C@@H]13	2356561225	VEXDOCFQMVMPHJ-CVEARBPZSA-N	271.316	1.756	30	1	CDEF	
C[C@@H]1CCCC[C@@H]2[C@H](O)C=CC(=O)[C@@H]2CC(=O)O1	2356671653	GMJXWCKAYFFQDQ-WRWGMCAJSA-N	252.310	1.614	30	1	CDEF	
CC=CCCC(=O)CC1=C(C)C(=O)[C@@](C)(O)[C@@H](O)C1	2356815877	CWFBVTSRJIREEZ-ZFWWWQNUSA-N	266.337	1.703	30	1	CDEF	
C[C@@H]1CC(=O)C=C2CC[C@](O)([C@](C)(O)CO)C[C@]21C	71316966	KVGCNPCNZQPPFT-AQNFWKISSA-N	268.353	1.186	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@](C)(O)[C@H]1CC=C(C)[C@H]21	256509018	NKXCPQWCIOWQOE-AQEIEYEASA-N	264.321	1.182	30	1	CDEF	
Cc1ccc(-c2nc3c(O)nc(=N)[nH]c3[nH]2)cc1C#N	587187768	KMIPDDSGIBPGHB-UHFFFAOYSA-N	266.264	1.318	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CNC1Cc2ccccc2C1	13522946	HOUBYLHOXLBMIT-HNNXBMFYSA-N	269.348	1.258	30	1	CDEF	
O=C1C[C@@H](S)C(=O)N1c1cccc([N+](=O)[O-])c1	1911571561	VDQZVSSIHLRLMV-MRVPVSSYSA-N	252.251	1.157	30	1	CDEF	
CCC=CC=C[C@@]1(C)OC(N)=C(C(=O)OC)C1=O	2356406875	JLEHXZOLGYXLOH-CYBMUJFWSA-N	251.282	1.210	30	1	CDEF	
CC(=O)C=C(O)Cc1cc2cc(O)cc(O)c2c(=O)o1	2356689978	HNOGQWIVVLLYAT-UHFFFAOYSA-N	276.244	1.778	30	1	CDEF	
CC(=O)C1=C2C=C(C)Oc3c(O)cc(=O)cc(c32)C1=O	2356822266	FTPPNSUAAGFZBD-UHFFFAOYSA-N	270.240	1.588	30	1	CDEF	
CCCCOc1ccc(/C=N/NC(=N)NO)cc1	71411199	WRBPCGXHAYGXKM-NTEUORMPSA-N	250.302	1.703	30	1	CDEF	
C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(CO)=C/[C@H](O)[C@@H]12	35352179	WMFCEEAYDCXJCA-PNQYDXICSA-N	264.321	1.494	30	1	CDEF	
C=C1C(=O)O[C@H]2C3=C(C)C(=O)C[C@@H](O)[C@@]3(C)CC[C@H]12	85889156	QPXLDBMZJNDASA-ZTYOMDHBSA-N	262.305	1.535	30	1	CDEF	in-man
C=C1CC[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H](O)[C@@]2(C)CC[C@H]1O2	257621410	XJRRUWSFQFWDFM-VUZIRADBSA-N	266.337	1.813	30	1	CDEF	endogenous,in-man
C=C1C(=O)C[C@@H]2C(=O)[C@@](C)(O)CC/C=C(\C)C(=O)C[C@H]12	299844439	NGDGGQBNWUIJEF-LXJNCGEGSA-N	276.332	1.767	30	1	CDEF	
C=C(CN(C)C)c1nc2ccc(C(=O)OC)c(OC)c2[nH]1	587190218	ITUCRFBIVTUQMV-UHFFFAOYSA-N	289.335	1.933	30	1	CDEF	
C=C(CO)[C@H]1C[C@@]2(C)C(=C[C@@H]1O)C[C@H](O)C[C@@H]2C	1857540206	TZSFZAIQJZMAAL-INMIOYRUSA-N	252.354	1.639	30	1	CDEF	
C=C(c1ccccc1)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758418	RXXFWIJAVLCIFQ-OBJOEFQTSA-N	275.304	1.463	30	1	CDEF	
C=CC[C@]12C[C@@H](O)C(=O)C=C1O[C@@H](C(C)(C)O)C2	205834077	KURYOBCHJQFVNV-MPKXVKKWSA-N	252.310	1.326	30	1	CDEF	
CO[C@]12OC[C@@H](C)[C@H]1C[C@]1(C)[C@@H](C)CC[C@H](O)[C@@]13O[C@@H]23	1857543883	ABFYDVOKTQVOEU-LMBVDLPISA-N	282.380	1.950	30	1	CDEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2ccc(O)cc2)C1	1857577763	SQXXKYJSWYJXPC-RKPNYOAGSA-N	292.335	1.539	30	1	CDEF	
CC(C)(C)c1nnn(CC#CI)n1	3596941	OXYRYMOSCVMRSJ-UHFFFAOYSA-N	290.108	1.367	30	1	CDEF	
CC#CC#CC=C1C=C[C@]2(CC[C@H](OC(C)=O)CO2)O1	2356485591	MAHUDAPJBQCAMM-JKSUJKDBSA-N	272.300	1.922	30	1	CDEF	
CC(=CC[C@]12O[C@@H]1[C@@H](O)C(C)=CC2=O)CCC(=O)O	2356507365	SFHMKUALUHIBHB-BFHYXJOUSA-N	266.293	1.215	30	1	CDEF	
CC=CC(=O)C1=C(OC)O[C@](C)(C=CC=C[C@H](C)O)C1=O	2356543723	SDJFAZYNJXZUJT-MEDUHNTESA-N	292.331	1.841	30	1	CDEF	
C=C(C(=O)O)[C@@H](C=C1C(=O)C=C[C@]1(C)O)CCC(C)=O	2356732327	ARZDSTJTDVJYCF-ABAIWWIYSA-N	278.304	1.429	30	1	CDEF	
CCCCCCC[C@@H](O)[C@H](O)[C@@H]1CC(OC)=CC(=O)O1	38143845	QREPBSQFWZLFSS-IPYPFGDCSA-N	286.368	1.915	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1C(=O)C/C(C)=C/CC[C@@]1(C)O[C@H]21	195488808	IGDZAGDUPNOYHK-ZJGXCMELSA-N	262.305	1.941	30	1	CDEF	
CC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3[C@@H](O)C[C@@]2(C)C(=O)C=C1	144658356	CHAXDCUKALGGBK-XJBCQGNTSA-N	262.305	1.390	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@H]3[C@@H](C=O)CCC[C@]3(C)C[C@H](O)[C@@H]12	141156730	MQRHMIQHZYPICC-NOVMUXRISA-N	266.337	1.550	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(O)[C@@H]1C(=O)C=C(C)[C@H]21	238744294	HARKXFOTIYQCLZ-IOJXFJDTSA-N	262.305	1.390	30	1	CDEF	
C=C[C@@H]1C[C@]2(O)C[C@]3(O)CCC=C[C@@H]3[C@@]2(O)[C@]1(O)CCC	253668329	XLQFWTFMZMCGBS-DZTUFKMZSA-N	294.391	1.287	30	1	CDEF	
C=C1C(=O)C[C@@H]2[C@@H]1CC(=O)/C(C)=C/CC[C@@](C)(O)[C@@H]2O	299844191	WMEUFJZUIJWGOO-PWPVEHDHSA-N	278.348	1.559	30	1	CDEF	
O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc2ccccc2c1	13808791	RGNRNPIPRYODKL-QWHCGFSZSA-N	270.288	1.317	30	1	CDEF	
O=C1N[C@@H](CCO)C(=O)/C1=C(/O)CCCC1CCCCC1	169309537	RRVSGLSCNCWITR-JOLOJFPGSA-N	295.379	1.999	30	1	CDEF	
C=CCCCCC(=O)N[C@H]1CN(C(=O)CCCC=C)C1=O	169325302	YKLUESUCWBMDKS-ZDUSSCGKSA-N	292.379	1.943	30	1	CDEF	
N#Cc1cccc2ccc(CC3=NO[S@](=O)N3)cc12	40454629	BBODPUCUKNCGHF-LJQANCHMSA-N	271.301	1.766	30	1	CDEF	
CC(=N)[C@@H](C#N)C(=O)COc1ncnc2ccccc12	6498394	ZOCFMYQTEWRJJZ-LLVKDONJSA-N	268.276	1.757	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C=C(C)CC[C@H]1O	2356406603	AMBNTPYCDHUUJH-PEBLQZBPSA-N	266.337	1.572	30	1	CDEF	
COc1ccc(CONC(=O)[C@H](C)CS)cc1	103236592	IADBJMGELZZHDM-SECBINFHSA-N	255.339	1.809	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(CO)=C/CC[C@]1(C)O[C@@H]21	111958236	BAURYGOYSLZFPX-JOSVIIIASA-N	264.321	1.734	30	1	CDEF	
CCOC(=O)[C@H]1[C@H](C)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N	254216457	JEKQTGLFMVGNGE-HFGIQWQSSA-N	286.291	1.125	30	1	CDEF	
O=C1C=C(N2CC2)C(=O)C(c2ccccc2)=C1N1CC1	100894490	OZWKNXXUGCLILO-UHFFFAOYSA-N	266.300	1.065	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@]1(O)C=CC(=O)[C@@]21C	26503816	OYBKYXUMZIXQDT-SYQCKHNVSA-N	264.321	1.470	30	1	CDEF	
CC1(C)CC(=O)C2=C(O1)[C@]13C[C@@H]1C(C)(C)O[C@H]3[C@H](O)C2	2356629374	BRIZKGNSBNBPFG-TWDYSMDYSA-N	278.348	1.957	30	1	CDEF	
CC1=C2[C@](C)(C=CC1=O)C[C@H](O)[C@@H]1[C@@H](C)C(=O)O[C@@]21C	2356700394	LBQNOOYVLSOZHB-FUGKTIDQSA-N	276.332	1.781	30	1	CDEF	
CC(=O)C1=C(c2c[nH]c3ccccc23)C(=O)NC1=O	72108699	QRBMJNHZKCHCFI-UHFFFAOYSA-N	254.245	1.167	30	1	CDEF	
COCCNc1nc(C#N)nc(NCC(C)C)c1N	40915202	PXEODUYQGHLVHJ-UHFFFAOYSA-N	264.333	1.057	30	1	CDEF	
C/C=C(\C)C(=O)OC/C=C/C#CC#C/C=C\C(=O)OC	195763212	BYGJMPLSVFUVSR-CPSDQLLASA-N	272.300	1.788	30	1	CDEF	
CCC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC#N	82065693	SGJUTXPLKLYJHB-CYBMUJFWSA-N	289.335	1.721	30	1	CDEF	
N#Cc1c(C#Cc2ccccc2)[nH]c2nc(N)nc(N)c12	299835877	ZHNCCCMFBDDGEL-UHFFFAOYSA-N	274.287	1.394	30	1	CDEF	
COC1=C(O)[C@H](C)[C@@H](C/C=C(\C)CCC(=O)O)[C@@H](O)C1=O	169309586	PPTMQYJSOXLGIV-JYWPQNQOSA-N	298.335	1.800	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC(=O)/C(C)=C\CC[C@@]1(C)O[C@@H]21	5566216	MZDVWXBIIWIBTB-NGFBGBQSSA-N	262.305	1.941	30	1	CDEF	
C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C[C@@H]2CC1=O	100076877	ZUVUFMKEYMFMJG-IRVYAZICSA-N	250.294	1.775	30	1	CDEF	biogenic,in-vitro
CN(C)C(=O)C[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	26990012	QIKOWVRMOCHMLP-IUODEOHRSA-N	288.347	1.652	30	1	CDEF	
CC1=C(OCCCN2CCOCC2)[C@H](C)SC1=O	28343114	ILZQGTBWJUOGDK-NSHDSACASA-N	271.382	1.661	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@H]1C(=O)C=C1COC(=O)[C@]12O	2356463756	LGVCGEBNSHQLLO-NILFDRSVSA-N	264.321	1.616	30	1	CDEF	
CCCC[C@H](O)C#C[C@H](O)C=CCCCC(=O)O	2356615150	WSAOFJBMEVAKDJ-QWHCGFSZSA-N	254.326	1.713	30	1	CDEF	
C=C1C(=CCO)C(CO)=C[C@@H]2CC(C)(C)C[C@@]12O	2356641444	PWPBVGHHCQDLPF-IUODEOHRSA-N	250.338	1.561	30	1	CDEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)c1cccnc1	95897682	JCKKVKUGKSXOLZ-PMPSAXMXSA-N	293.326	1.574	30	1	CDEF	
C=C1CC[C@H]2[C@@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@H](O)C[C@]2(C)O	238778136	AFTAGBVVCCZHHN-WJLGXSQGSA-N	264.321	1.182	30	1	CDEF	
COCCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1	299841772	HUCQACMMHHJORJ-JKSUJKDBSA-N	299.374	1.380	30	1	CDEF	
CCOC(=O)[C@@H](/C=N/NC(N)=S)c1ccc(F)cc1	653721526	XWVRIFLDXLZGGL-XVBMGZJVSA-N	283.328	1.291	30	1	CDEF	
N#CCCCOc1cccc(C(=O)CC(=O)C(=O)O)c1	13531984	JKBNHUYJNDQBCV-UHFFFAOYSA-N	275.260	1.596	30	1	CDEF	
CCOC(=O)/C(C(=O)c1ccccc1)=C1/NCCN1C	17213409	IPPXQHYHUJKFMI-OWBHPGMISA-N	274.320	1.179	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(CO)CC[C@@H]12	2356429859	KDQGMEXTUQAXLS-XFMPKHEZSA-N	264.321	1.734	30	1	CDEF	
CC1=C/C(=C2\C[C@@](O)(C(F)(F)F)ON2)C(=O)C=C1	104033174	JGCVBBGJSZHAER-DMEOUFDRSA-N	261.199	1.502	30	3	CDEF	
COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@]4(CC2)N(C)CC[C@@]314	102983906	WUEBBEBFAHKHAP-FGTMMUONSA-N	297.354	1.853	30	1	CDEF	
C=C(C(=O)OC)[C@H](C=C1C(=O)C=C[C@@]1(C)O)CCC(C)=O	2356587288	GMTOICFVSYRGDZ-BLLLJJGKSA-N	292.331	1.517	30	1	CDEF	
CC(=O)C=CC=CC=C[C@@H]1O[C@@](C)(C(=O)O)O[C@H]1C	2356619975	ACSULZLYEQGSAE-OBJOEFQTSA-N	266.293	1.849	30	1	CDEF	
CCCCN1CCC(=O)C(C(=O)OCC)=C1C(=O)OCC	61942767	XGEKOMNFSGCEJW-UHFFFAOYSA-N	297.351	1.442	30	3	CDEF	
O=C(NO)[C@H]1CCC(=O)N1Cc1ccc(Cl)cc1	73315481	QARPMAYBEMTQCF-SNVBAGLBSA-N	268.700	1.336	30	1	CDEF	
COC1=C(C(C)C)C(=O)C(C(C)(C)O)=C(C)C1=O	473086423	IAXCABDQXGRFKL-UHFFFAOYSA-N	252.310	1.782	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(C(C#N)C#N)O2	587386661	LDUUEWVXYUFWSY-CQSZACIVSA-N	255.277	1.964	30	1	CDEF	
C(=NOCc1ccccc1)c1nc2ncc[nH]c-2n1	587192720	ZYSPRIYMHLJOJE-UHFFFAOYSA-N	253.265	1.855	30	1	CDEF	
O=C1C=CC2(C=C1)O[C@@H]2[C@@H]1Oc2cc(O)ccc2C1=O	100192267	TYTGARXNZIJWFO-ZIAGYGMSSA-N	270.240	1.169	30	1	CDEF	in-vitro
C=C1C(=O)O[C@H]2[C@H]3[C@H](CO)CC[C@H]3[C@]3(CC[C@H]12)CO3	2356499679	JBQLNELPLRPQNH-RUMBQMOCSA-N	264.321	1.282	30	1	CDEF	
C=CCCCCC[C@H](O)[C@@H](O)CC#CC#C[C@H](O)C=C	33831426	WNVDKDQMWFSCPI-IKGGRYGDSA-N	276.376	1.789	30	1	CDEF	endogenous,in-man
CCNC(=S)N/N=C/c1c(O)ccc2cccnc12	84672122	UZTHYYMMLNVNEB-LZYBPNLTSA-N	274.349	1.758	30	1	CDEF	
N=C(N)N/N=C\C(O)=N/c1ccc(Br)cc1	95616649	IGOOSJNMJLPRRW-ACAGNQJTSA-N	284.117	1.506	30	1	CDEF	
N#Cc1nc2nc(/C=C/c3ccc(N)cc3)[nH]c2nc1C#N	587251701	LSJVJEUVFRZSJD-ZZXKWVIFSA-N	287.286	1.849	30	1	CDEF	
CCCCCCCCCCC[C@@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O	1857566867	GMIVFASZKYSYQC-ZJIFWQFVSA-N	287.444	1.962	30	1	CDEF	
C=CCN[C@](C)(COC(C)=O)P(=O)(OC)OC	1857581240	JJGRDFLXFILFIQ-JTQLQIEISA-N	265.246	1.527	30	1	CDEF	
CC(C)C=CC(=O)NC1=CC(=O)[C@]2(C)CC[C@@H](C)N12	2356328736	ZXMDOJBAIFZCAA-ABAIWWIYSA-N	262.353	1.982	30	1	CDEF	
COc1ccc(C/C(O)=C2/C(=O)CN(C(C)C)C2=O)cc1	103172697	QNKSQPHBRDDFEW-FYWRMAATSA-N	289.331	1.870	30	1	CDEF	
C=C1[C@H](OC)O[C@@H]2C(C)=CC[C@@H]3[C@H](C)CC(=O)[C@@]1(O)[C@@H]23	2356644823	UXFPPZJZYMHBTF-ONOHJARWSA-N	278.348	1.836	30	1	CDEF	
CC1=C[C@H](O)[C@@H]([C@@](C)(O)CC=CC(C)(C)O)CC1=O	2356649778	YQOUNJAHPFHRSD-WHOFXGATSA-N	268.353	1.351	30	1	CDEF	
C=C[C@H]1CC(C)(C)CC1=C(CO)[C@H](CO)CC(=O)O	2356766492	KQNVPAROHCWJQM-QWRGUYRKSA-N	268.353	1.981	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccc(F)cc1	195523373	HILKOVMWJVAQIW-KRXBUXKQSA-N	282.079	1.940	30	1	CDEF	
COC[C@@H]1C(=O)O[C@H]2C/C(C)=C/CC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]21	238756887	NJXSWQXKMKLHDG-BMBLIPMZSA-N	296.363	1.439	30	1	CDEF	
COC1=C(OC)C(=O)C(CCCCCO)=C(C)C1=O	95582243	KNGSUKZGWKUMRK-UHFFFAOYSA-N	268.309	1.512	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C3=C(C[C@@H]12)[C@](C)(O)CC3=O	238780732	KOEXSQIXUSEFFS-JOYYOTSCSA-N	262.305	1.535	30	1	CDEF	
C=CCn1c(=O)c(C(=O)OCC)c(N)c2cccnc21	19732227	ITKSUIQISTXWAB-UHFFFAOYSA-N	273.292	1.341	30	1	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)CCCC(=O)O	2356308943	KMLOGYYVPPXAGY-AGIUHOORSA-N	280.368	1.254	30	1	CDEF	
Cn1cccc1/C=N/Cc1ccc(S(N)(=O)=O)cc1	28968181	CKIFADUALOWXFG-XNTDXEJSSA-N	277.349	1.292	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@H]3C[C@H](O)[C@@H]12	2356484840	JKKINZIOUQDBFU-KIJLLGNVSA-N	250.294	1.343	30	1	CDEF	
C=C1C[C@]2(C[C@H](O)C[C@](C)(O)[C@H]3CC=C[C@@H]32)OC1=O	2356551738	PUTRCODLHXBWBL-FUQNVFFISA-N	264.321	1.326	30	1	CDEF	
C=C1CC[C@H](O)C(C)=C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1	2356586275	SWSLGFOBHAQXHO-RFQIPJPRSA-N	264.321	1.492	30	1	CDEF	
C=C(C)[C@H](O)CCC(C)=C[C@@H](O)CC(=CCO)CO	2356652315	WMKMOCFUIGOIHI-HUUCEWRRSA-N	270.369	1.312	30	1	CDEF	
COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@]4(CC2)N(C)CC[C@]314	31904993	WUEBBEBFAHKHAP-SQNIBIBYSA-N	297.354	1.853	30	1	CDEF	
N#Cc1cc2nc(-c3nc(Cl)cnc3N)[nH]c2cc1C#N	587086055	DAXADUGQPRXMPX-UHFFFAOYSA-N	295.693	1.999	30	1	CDEF	
O=C1C(NCc2ccc(F)cc2)=CC(=O)c2ncncc21	1772620241	JTXVKGMIISOLIW-UHFFFAOYSA-N	283.262	1.668	30	1	CDEF	
C=C(Cl)CSC1=CC(=O)C(NC[C@H](C)O)=CC1=O	1857753949	QRXQPJWRLDGBJD-QMMMGPOBSA-N	287.768	1.362	30	1	CDEF	
C=CC[C@@H]1NS(=O)(=O)O[C@H](CCc2ccccc2)[C@@H]1O	12472386	UHABPAARXCCEST-BFHYXJOUSA-N	297.376	1.158	30	3	CDEF	
C=CC[C@@H]1C[C@]2(O)C[C@H](C(C)(C)O)OC2=CC1=O	14515947	WTNZYSLGDGRFTH-IUPBHXKESA-N	252.310	1.326	30	1	CDEF	
COc1ccccc1-c1nnc2n1NC(=N)[C@@H](C#N)S2	1857586139	PDYJFBVMNUNAIX-SECBINFHSA-N	286.320	1.472	30	1	CDEF	
C[C@@H](CS)C(=O)N1c2ccc(O)cc2C[C@H]1C(=O)O	28264418	XGVPHRKIPNEWDB-CPCISQLKSA-N	281.333	1.300	30	1	CDEF	
CCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O	66258552	DRNPXCOTCYRPEY-XUXIUFHCSA-N	259.390	1.182	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@H]2C(=O)C2=C(C)C(=O)O[C@@]2(O)C1	2356459442	LMBWSOGLUSWCSO-QEJZJMRPSA-N	278.304	1.405	30	1	CDEF	
C/C(=N/NC(=N)N)C(=O)Nc1ccc(Cl)c(Cl)c1	45167318	GVDPJKZRQZVJBC-BNCCVWRVSA-N	288.138	1.791	30	1	CDEF	
CC(C)(C)OC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NO	653799295	BOLKVJQSXLPCAR-LLVKDONJSA-N	298.314	1.767	30	1	CDEF	
O=C1C=C[C@]2(O)C[C@H](NC(=O)C=Cc3ccccc3)O[C@@H]2C1	2356489621	DPHMUUPBVSFDQB-OIISXLGYSA-N	299.326	1.191	30	1	CDEF	
CC/C=C\C[C@@H]1C(=O)C=C[C@H]1CC(=O)NCCO	102170275	YOFPTBKZMZZTOI-WGPFEIJOSA-N	251.326	1.213	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CCC(C)=C[C@H](O)[C@@H]12	2356738660	YMNZWKHEJQGPIA-XJFOESAGSA-N	264.321	1.492	30	1	CDEF	
CCN1C(=O)C(=C(C)NC(=N)NC#N)C(=O)c2ccccc21	2356821357	FZTNXKLWIUQLLO-UHFFFAOYSA-N	297.318	1.105	30	1	CDEF	
CC1=C[C@H]2C3=C(C)C(=O)O[C@@]3(O)C[C@H](C)[C@@H]2CC1=O	238769964	JJCJJRFUZMOHDO-CNXMPWRQSA-N	262.305	1.740	30	1	CDEF	
OCc1ccc(-c2ccc(C#C[C@H](O)CO)s2)s1	140043652	WNRIEIDIQRVQRK-VIFPVBQESA-N	280.370	1.674	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)CC/C(C)=C/[C@@H](O)[C@H]12	238754870	YMNZWKHEJQGPIA-RWZFUJHPSA-N	264.321	1.492	30	1	CDEF	
C=C1C(=O)O[C@@H](C2=C(C)C(=O)C[C@H]2O)[C@H]1CCC(C)=O	238756853	AOWOLSRNDJUAJJ-ZKYQVNSYSA-N	278.304	1.104	30	1	CDEF	
C=CC[C@@](C)(N)c1nc2c(S)nc(S)nc2[nH]1	587257629	IFSXPIBMPQLOSY-SNVBAGLBSA-N	267.383	1.680	30	1	CDEF	
COc1cc(/C=N\N(C)C)cc(/C=N/N(C)C)c1O	6041345	ZKGVHKYIQOMBMU-DJJIWSAGSA-N	264.329	1.192	30	1	CDEF	
CC(C)/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1	13806443	FUFUVQYESKZWBY-LSQIQBGYSA-N	255.277	1.387	30	1	CDEF	
C#CCN=c1[nH]c(OC)c(C#N)c(-c2ccccc2)c1C#N	1857603451	LYAYYQLBWTVMGF-UHFFFAOYSA-N	288.310	1.968	30	1	CDEF	
O=C1CS/C(=N/N=C\c2ccccc2[N+](=O)[O-])N1	33321338	SRPWSCHAAMVGRK-WZUFQYTHSA-N	264.266	1.148	30	1	CDEF	
C/C(O)=C1/C(=O)N[C@@H](Cc2ccccc2Cl)C1=O	103198252	PIZAXQOUIHTKTG-QBQSQJOESA-N	265.696	1.782	30	1	CDEF	
CCCC[C@H](NOCc1ccccc1)C(=O)NO	28647474	MTXWGHZYBWXADO-LBPRGKRZSA-N	252.314	1.772	30	1	CDEF	in-vivo
C=C1[C@H](CO)[C@H]2[C@H](CO)[C@]1(CO)CC[C@@H]2C(C)C	32184258	FEEAESAOPLNJIX-QTVXIADOSA-N	254.370	1.434	30	1	CDEF	
Cc1cc(C#Cc2nc3cnncc3[nH]2)ccc1[N+](=O)[O-]	587261718	HEZXVWCSFVWOJU-UHFFFAOYSA-N	279.259	1.969	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(COC[C@@H]1C#N)[C@@H](C2)C3=O	587427337	DFRBGRYLQPKMTE-CCUNJIBTSA-N	271.272	1.351	30	1	CDEF	
COC1=CC(=O)C[C@H]2CCc3cccc(O)c3[C@@]12O	1772620861	CTOXLMUTKJFNBO-BMIGLBTASA-N	260.289	1.645	30	1	CDEF	
C=CCCC(=O)N1C[C@H](NC(=O)CCCCCC)C1=O	169325311	XZBZXIYJOLRHKA-LBPRGKRZSA-N	280.368	1.777	30	1	CDEF	
Cc1c(-c2ccccc2)c(C#N)c2nnc(C(N)=O)c(N)n12	1662914	XRPXVGISUGHLSX-UHFFFAOYSA-N	292.302	1.258	30	1	CDEF	
CC(C)[C@@H]1CC[C@@]2(C)[C@H](CO)[C@H]1[C@@H](CO)[C@@]21CO1	2356445674	JRMKRTNHXOMLAA-RHTUOURWSA-N	254.370	1.675	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C=C(C)CCC1=O	2356380918	VHFDUPDINCLGLT-MELADBBJSA-N	262.305	1.701	30	1	CDEF	
COC1=CC(=O)[C@@H]2[C@H]3Cc4ccccc4[C@H]3[C@H]2C1=O	6385299	QKAJQOCEXLULNU-OADPDTJPSA-N	254.285	1.871	30	1	CDEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2C[C@H]1O	102982117	ZEZFRBHOAWDOET-DQZYGWQPSA-N	266.337	1.813	30	1	CDEF	
C[C@H](CS)C(=O)N1c2ccc(O)cc2C[C@@H]1C(=O)O	28264413	XGVPHRKIPNEWDB-RDDDGLTNSA-N	281.333	1.300	30	1	CDEF	
O=C(CCCCCCO)C[C@H]1CC2=C(CC[C@H](O)C2=O)O1	2356325072	MPEOJJODDUIQBZ-JSGCOSHPSA-N	296.363	1.655	30	1	CDEF	
NC(=O)[C@@H](Cc1ccccc1)/[N+]([O-])=C/c1ccccc1	26959400	SRKCQPSVAVWEAU-PWDRBQJJSA-N	268.316	1.712	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=O)C[C@]1(C)CC[C@H](O)O[C@H]21	86003184	LBKCMFUBEOROEX-ARUSPNSKSA-N	280.320	1.341	30	1	CDEF	in-man
Cc1ccc([C@@H](SCC(=O)NO)P(=O)(O)O)cc1	1857548268	FBMPGIWVPZIABL-SNVBAGLBSA-N	291.265	1.410	30	1	CDEF	
O=C(NO)c1ccc(-c2c[nH]c3cncnc23)cc1	1772628607	QFQBKIMFGRSSRR-UHFFFAOYSA-N	254.249	1.744	30	1	CDEF	
O=c1ccc2cnc(Nc3ccccc3)nc2n1C[C@H]1CO1	13835440	WCVKOGFMMGNKBV-ZDUSSCGKSA-N	294.314	1.934	30	1	CDEF	
CC#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCC1	14948391	UXJJEQMBADTCCT-IHRRRGAJSA-N	259.353	1.410	30	1	CDEF	
O=C1C=CC=C/C1=C\NOCC(=O)N1CCc2ccccc21	15973838	IAJVJZYYQNIYPX-SDNWHVSQSA-N	296.326	1.676	30	3	CDEF	
C/C(=N\NC(N)=S)C1[C@@H]2[C@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4C[C@H]3[C@@H]12	169694266	ALFWJIDUOABPHT-WDHIOFFNSA-N	261.394	1.590	30	1	CDEF	
O=C1C=CC=C/C1=C1\C=C(C(F)(F)C(F)F)NN1	104003799	QEHDVIAVKYVMTH-SREVYHEPSA-N	260.190	1.828	30	3	CDEF	
O=S(=O)(O)O/N=C(/S)Cc1c[nH]c2ccccc12	100199976	IDPCCZAHFVRMNJ-UHFFFAOYSA-N	286.334	1.773	30	1	CDEF	in-vitro
O=C1C=CC=C/C1=C1/C[C@@H](C(=O)NCc2ccco2)ON1	100592333	YOYYUUHRBWROSO-GETOMWPZSA-N	286.287	1.139	30	3	CDEF	
Cc1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	66167118	SCQPIVNNERDGNI-UHFFFAOYSA-O	257.337	1.468	30	1	CDEF	
C=C1CO[C@]2(OC)C=C3C=C[C@H](O)[C@H](C)[C@@]3(C)C[C@@]12O	2356789488	DJBCVNOYQWMAPV-RBRCJPGISA-N	278.348	1.550	30	1	CDEF	
CC1(C)NC(=N)N/C(=N\c2cccc(Cl)c2)N1	203674	NMNVXXHAMZESQC-UHFFFAOYSA-N	251.721	1.781	30	1	CDEF	
C=C(CO)[C@@H]1CC=C2C[C@@H](O)[C@H](O)[C@@H](C)[C@]2(C)C1	1857612732	GCZCMFLJHYEXBX-BBIZWXPBSA-N	252.354	1.639	30	1	CDEF	
COCCCCOc1ccc(/C=N/NC(N)=S)cc1	138757310	NZFACTSTTRARGX-XNTDXEJSSA-N	281.381	1.659	30	1	CDEF	
CC1(C)OC2=C(C[C@@H]1O)C(=O)C(=O)c1ccccc12	5765492	MFHPSBRWDZUZHF-NSHDSACASA-N	258.273	1.723	30	1	CDEF	
COC(=O)C1CCN(c2[nH]c3cccnc3c2C#N)CC1	13490324	QNBLGBIECAIAQI-UHFFFAOYSA-N	284.319	1.824	30	1	CDEF	
C=CCC1([C@@H](C)CC)C(=O)N(C)C(=O)N(C)C1=O	12503087	CDKJETHMMUVSNV-VIFPVBQESA-N	252.314	1.645	30	1	CDEF	world
CCOC1=C/C(=C/c2sc(=O)[nH]c2N)C=CC1=O	13118366	CKWFKQZAMMLTOU-VOTSOKGWSA-N	264.306	1.461	30	3	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C=CC(=O)[C@@]3(C)O[C@@]213	3979020	GTDIWCITYRGAKM-OBRHJWQCSA-N	262.305	1.631	30	1	CDEF	in-vitro
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@H]2[C@@H]2[C@H](C)C(=O)C[C@@H]12	100778066	ZAPNUFCAIXITRW-RBAOKZIJSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
Cc1cc(C)n(CC#CI)n1	27636374	GPPAYGFBHDERRO-UHFFFAOYSA-N	260.078	1.896	30	1	CDEF	
CC1=CC(=O)[C@@H]2[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@]2(C)O	2356478958	YWSZVSDSUVFLLF-FHNLJXIHSA-N	264.321	1.470	30	1	CDEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCO)[C@H]3C[C@@H]12	82051298	VMUCFYIEXHLSKK-RUCLQGLUSA-N	293.407	1.883	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@@H](O)C3=C(C)C(=O)O[C@@H]3[C@@H]12	85890603	QMNXHFYGMWHEEN-SCDSUCTJSA-N	260.289	1.455	30	1	CDEF	
CC1=C[C@@H](O)[C@@]23O[C@]2(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]13	238741366	WYLYASIANZEUSE-HWLKTZOTSA-N	264.321	1.423	30	1	CDEF	
CC1(C)[C@@H]2C[C@]3([C@H](O)C=C2C(=O)O)[C@H](C=O)CC[C@H]13	238767193	YTNAFGWXWZTUCM-GTLXJZANSA-N	264.321	1.630	30	1	CDEF	
C[C@]1(C#N)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12	203823614	QASDPHCNHAXDKX-IUODEOHRSA-N	283.335	1.927	30	1	CDEF	
C[C@@]12Oc3cc(CO)cc(O)c3C(=O)C1=CCC[C@@H]2O	2356324015	OQWMEJGQUQQIND-SWLSCSKDSA-N	276.288	1.299	30	1	CDEF	
C[C@@]1(C(=O)NO)CC(c2cccc(Cl)c2)=NO1	103254172	ZEFMLZQNWDROQW-NSHDSACASA-N	254.673	1.729	30	1	CDEF	
N#Cc1cc(-c2cc(=O)[nH]c(N)n2)cc(C(F)(F)F)c1	103254709	HUVKDFUYQUSEDF-UHFFFAOYSA-N	280.209	1.910	30	1	CDEF	
CNC1=C(Br)C(=O)c2ccccc2C1=O	101104988	OXCKULWCKUNSQC-UHFFFAOYSA-N	266.094	1.892	30	1	CDEF	
CC[C@H](N)C(=O)N[C@H](C#N)C/C=C/c1ccccc1	36338748	VWMLDEXFDGYUGV-HXUSNMGPSA-N	257.337	1.836	30	1	CDEF	
CC1(C)C[C@H]2[C@@H](C1)[C@H](O)C(CO)=C1C(=O)C[C@@]12C	85639919	VDVUBXWVLRLNLQ-XGUWZRRLSA-N	250.338	1.681	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H]3[C@H](C[C@H]12)[C@@](C)(O)C[C@H]3O	257568680	VNPALOJXXXSTCR-XBDPKTDKSA-N	264.321	1.182	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@@](C)(O)CC[C@@H](O)[C@@]3(C)CC[C@H]12	257477982	LVABKRFKENTQBT-HTKHVQBFSA-N	266.337	1.406	30	1	CDEF	endogenous,in-man
N#Cc1ccc(OCc2nc3cc(=N)[nH]cc3[nH]2)cc1	587190195	JNGOUNGFJBBKHG-UHFFFAOYSA-N	265.276	1.821	30	1	CDEF	
N#Cc1c[nH]c2nc(N)nc(-c3cccc(C(N)=O)c3)c12	1772575223	QPEWMEBHZFGUFN-UHFFFAOYSA-N	278.275	1.178	30	1	CDEF	
CC1(C)C(=O)C=C[C@@]1(C)C1=CC(=O)[C@@](C)(CC(=O)O)O1	2356323351	BUIWHVJAXLEZHG-LSDHHAIUSA-N	278.304	1.874	30	1	CDEF	
O=C1C=CC2=C3c4ccc(O)cc4OC[C@]3(O)CC2=C1	3978456	WCHALMNISMDYGO-MRXNPFEDSA-N	268.268	1.738	30	1	CDEF	
O=C1C=C[C@]2(O)C[C@@H](NC(=O)C=Cc3ccccc3)O[C@H]2C1	2356489624	DPHMUUPBVSFDQB-XIRDDKMYSA-N	299.326	1.191	30	1	CDEF	
CC1=CC(=O)C=C(C)C12CC[C@H]([C@](C)(O)CO)C2	2356491481	JWSOTJCYVRGQGC-GXTWGEPZSA-N	250.338	1.992	30	1	CDEF	
CN1CCCC[C@@H](NC(=O)c2ccc(C#N)cc2)C1=O	199261473	COJVXYXJBNDMBJ-CYBMUJFWSA-N	271.320	1.299	30	3	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@@H](C)C[C@H](O)[C@H]3O	238749749	HIBZAZPNOPSITK-JVZUUUBUSA-N	264.321	1.182	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC[C@](C)(O)[C@@]2(O)C1	299836380	ZMGBZTXMIOVCQH-BLSOKALJSA-N	268.353	1.956	30	1	CDEF	
N#Cc1cc(-c2nc3cc(N)c(N)cc3[nH]2)ccc1N	587250001	QYHZKXZJRQYULQ-UHFFFAOYSA-N	264.292	1.848	30	1	CDEF	
N#Cc1nc2nc(C(F)(F)c3ccccn3)[nH]c2nc1C#N	587090412	PZMINVUCLKZVHI-UHFFFAOYSA-N	297.228	1.631	30	1	CDEF	
C=CCCCCC[C@@H](O)[C@@H](O)CC#CC#C[C@@H](O)C=C	13893850	WNVDKDQMWFSCPI-BBWFWOEESA-N	276.376	1.789	30	1	CDEF	endogenous,in-man
COc1cc2c(cc1OC)[C@H]1CO[C@H](C#N)CN1CC2	169346448	HVKXTOXIHFLWPV-DGCLKSJQSA-N	274.320	1.525	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CC[C@H](O)C(=O)[C@@H]3C[C@H]12	2356471715	XGQQKXZSTGPMRZ-SLVJWFQDSA-N	250.294	1.224	30	1	CDEF	
Cc1cc(=O)n2c([nH]c3ccc(C(=O)O)cc32)c1C#N	103159179	ICGYHAUPMHSFHE-UHFFFAOYSA-N	267.244	1.659	30	1	CDEF	
CC(=O)C=CC=CC=C[C@@H]1O[C@](C)(C(=O)O)O[C@H]1C	2356619976	ACSULZLYEQGSAE-SGMGOOAPSA-N	266.293	1.849	30	1	CDEF	
C=C(C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C=C(C)C(=O)C2)[C@H]1O	2356740542	QQPYRRKWBQDANM-ZCRGAIPPSA-N	250.338	1.846	30	1	CDEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CC[C@H](O)[C@]2(O)C[C@H]1O	2356792929	GZAFUWYKGDETNO-ARSDKDGVSA-N	254.370	1.862	30	1	CDEF	
C=C(C)c1cc(OS(=O)(=O)O)c(OC)cc1O	95099070	WSLKSZLSRSRCAB-UHFFFAOYSA-N	260.267	1.616	30	1	CDEF	biogenic,in-vitro
N#Cc1cc(O)cc(-c2nc3cnnc(O)c3[nH]2)c1	587190433	IYCQQMYCEYDATJ-UHFFFAOYSA-N	253.221	1.303	30	1	CDEF	
C#C[C@@H](N)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1	13781004	KVSRHZKOXHLCCI-ZMSDIMECSA-N	270.376	1.773	30	1	CDEF	
CC[C@@H](C)NC(=S)N/N=C(\C)c1nc2ncccc2[nH]1	17257591	XDDMAJWSRGXELH-MBQKDTGSSA-N	290.396	1.945	30	1	CDEF	
CCCCCCCCN[C@@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169370878	LKPDQDJZDVIQEG-NJVJYBDUSA-N	273.417	1.428	30	1	CDEF	
C(=N/N=c1[nH]nc(-c2ccncc2)o1)\c1ccccc1	1857610572	GEGCOWWPAASWFP-MHWRWJLKSA-N	265.276	2.000	30	1	CDEF	
C[C@]1(O)C[C@H]2CC(=O)C3=CCCN4CCC[C@]32[C@]4(O)C1	2356417836	NRCKHAVZPRFWJU-MSQAHXEGSA-N	277.364	1.221	30	1	CDEF	
CC=CC#CC#CC=CC=C[C@@H](O)CCOC(C)=O	2356515611	UMIDUSJZZKFUNM-MRXNPFEDSA-N	258.317	1.996	30	1	CDEF	
CC[C@@H]1O[C@H]1C#CC(=O)c1ccc(C=CC(=O)OC)o1	2356660413	FRIBCHAVILXSND-JSGCOSHPSA-N	274.272	1.829	30	1	CDEF	
C=C(C)[C@H]1CC[C@@](C)(O)[C@H]2C[C@H](O)[C@](C)(O)[C@H]2C1	85549867	PSHNMGVOBQLADD-GXYBRJDSSA-N	254.370	1.862	30	1	CDEF	biogenic,in-vitro
CNC(=O)[C@@H]1C[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1	587234154	CNCJYSHJRRVTTE-PHDIDXHHSA-N	275.699	1.332	30	1	CDEF	
O=C(CCNc1ccccc1Br)NO	1857751106	ZSGMVEHEDJDICE-UHFFFAOYSA-N	259.103	1.757	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@]12O	13143501	CJLHTKGWEUGORV-XFWGRBSCSA-N	266.337	1.406	30	1	CDEF	endogenous,in-man
C=C(C)[C@H]1CC[C@]2(C)[C@@H](O)C[C@@H](O)C(=C)[C@@]2(O)C1	15206660	BVXPLISOTNGKBH-ZQNQSHIBSA-N	252.354	1.782	30	1	CDEF	
CN/C(=N/C(N)=O)N[C@H]1CCCc2cc(C)cnc21	169319382	RPJRLMZOYHJYPU-JTQLQIEISA-N	261.329	1.011	30	1	CDEF	
CCCn1c(C)c(CO)c2c1C(=O)C(C)=C(OC)C2=O	26991331	HKDQOOWGMMEZEA-UHFFFAOYSA-N	277.320	1.998	30	1	CDEF	
COC(=O)/N=C1/NCC[C@@H](c2ccc(OC)cc2)N1	27757004	GWOVHFXBUUVNQP-NSHDSACASA-N	263.297	1.442	30	1	CDEF	
CC(C)c1c(CO)c2c(n1C)C(=O)C=C(N1C[C@@H]1C)C2=O	26404101	ZAYXEDKVLPCIHF-JUGYALQGSA-N	288.347	1.608	30	1	CDEF	
C=C[C@H](O)C#CC#C[C@H](O)[C@@H](O)C=CCCCCCC	2356491470	JKOCBLSUHOIHCL-ULQDDVLXSA-N	276.376	1.789	30	1	CDEF	
CC(C)(C)C1=NN(C(=O)CCS)[C@@H](C(=O)O)S1	27517924	MYTWIJYCSLEVLI-SSDOTTSWSA-N	276.383	1.652	30	1	CDEF	
COc1cc(O)c2c(c1)C(=O)C1=C(CO[C@@H](C)C1)C2=O	34572647	SISJNJGFKNRWOY-ZETCQYMHSA-N	274.272	1.885	30	1	CDEF	
C=C1C(=O)O[C@@H](C2=C(C)[C@H](O)CC2=O)[C@@H]1CCC(C)=O	85948982	XXYRTFCLQHKIDU-JTNHKYCSSA-N	278.304	1.104	30	1	CDEF	
CCN(CC)C(=S)N/N=C1/C(=O)Nc2c(C)cccc21	45190452	KFPVKSHCRJIJTF-UHFFFAOYSA-N	290.392	1.868	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2C[C@@]34O[C@@H]3[C@@H](O)C[C@H](C)[C@@]4(C)C[C@H]12	238781981	XSOCQYULFUMBRN-QDCMFPONSA-N	266.337	1.503	30	1	CDEF	
CC(C)C[C@H](NC(=O)Nc1ccccc1)C(=O)NO	95563885	UAOQQLAYOBSLMY-NSHDSACASA-N	265.313	1.728	30	1	CDEF	
CC(C)C[C@H](NC(=O)NCc1cccs1)C(=O)NO	95563054	JTVZVYTVMGBYSV-JTQLQIEISA-N	285.369	1.467	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)CC[C@H]12)C(=O)[C@@H]1O[C@]31C	254045331	IQFFYNSHANWLIR-DZLKGYQOSA-N	260.289	1.551	30	3	CDEF	
Cn1nc([N+](=O)[O-])cc1-c1nc2cccc(C#N)c2[nH]1	587273487	BUKAXMSHTWVZNN-UHFFFAOYSA-N	268.236	1.743	30	1	CDEF	
N#Cc1cc2c(O)cn(Cc3ccco3)c2nc1N	957986587	DRGDCVZZDJLFBV-UHFFFAOYSA-N	254.249	1.837	30	1	CDEF	
C[C@@]1(N2CCOCC2)C[C@H]2C(=[N+]1[O-])CCC/C2=N/O	19319751	TWKPIJREXZINBS-POHBERRGSA-N	267.329	1.020	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)CC[C@H]12)C(=O)[C@@H]1O[C@@]31C	169354954	IQFFYNSHANWLIR-WHOUDRSTSA-N	260.289	1.551	30	3	CDEF	
CC#CC#CC=C1C=C[C@]2(CC[C@@H](OC(C)=O)CO2)O1	2356485590	MAHUDAPJBQCAMM-HZPDHXFCSA-N	272.300	1.922	30	1	CDEF	
C=CC(CC)(CC)[C@@H](N)C(=O)N1[C@H]2C[C@@H]2C[C@@H]1C#N	101365312	FBNJTCGTBDCXNZ-RNJOBUHISA-N	261.369	1.819	30	1	CDEF	
CCCCNC(=O)[C@H](C)NC(=O)/C(=N\OC)c1ccco1	87528415	LCTALFIVWVFDFO-JCROAMGPSA-N	295.339	1.051	30	1	CDEF	in-vitro
C1C[C@H]2O[C@H]2C[C@@H]1C1OCC2(CC[C@H]3O[C@H]3C2)CO1	100049425	QHOMCUUGNPEUCT-ZDVLWKLUSA-N	266.337	1.865	30	1	CDEF	
COC1=C/C(=C/C=C2/NC(=O)C(C)(C)O2)C=CC1=O	13124435	GOIPTLIREAKIIJ-JYXWDECVSA-N	261.277	1.348	30	3	CDEF	
O=C(CCCCCCNC(=O)c1ccccn1)NO	13490040	FLSFXDXAIRHDHG-UHFFFAOYSA-N	265.313	1.267	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(/C)CC[C@H](OC)[C@@H](C)C(=O)[C@H](O)[C@@H]12	169361378	BMWGTJJGVAZYQP-QXYVSZEFSA-N	294.347	1.405	30	1	CDEF	
N#Cc1ccc(OC(=O)CNC(=O)c2ccccc2)cc1	29211638	QQKNRNBRWAGKGF-UHFFFAOYSA-N	280.283	1.894	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1CC[C@@]2(C)O	6067332	IWARJOCVOUEIMH-CSWWBCRBSA-N	264.321	1.182	30	1	CDEF	
N=C(N)N/N=C/C(=O)Nc1ccc(Cl)c(Cl)c1	102319378	BCJCXCJVGYRXAD-LNKIKWGQSA-N	274.111	1.401	30	1	CDEF	
CCNC(=O)[C@@]1(C)CCN(C(=O)c2ccc(C#N)cc2)C1	61903192	ATAVUZSQWZXMDZ-INIZCTEOSA-N	285.347	1.547	30	3	CDEF	
CC#CC#CC=C1C=C[C@]2(OCCC[C@@H]2OC(C)=O)O1	2356546033	WYXAFJMQIZAQRG-HOTGVXAUSA-N	272.300	1.922	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@]12CC1=C(C)C(=O)C[C@@H]13	2356594161	KVLVLVUFTOCODT-BTQDYEIMSA-N	260.289	1.695	30	1	CDEF	
O=C1CCC(c2ccc(/N=C3\NCCS3)cc2)=NN1	29569662	FQBJJFYLFAKFNS-UHFFFAOYSA-N	274.349	1.625	30	1	CDEF	
CC1=C[C@]2(O)[C@H](CC1=O)[C@H](C)CC(=O)[C@]2(O)C(C)C	2356735396	UBJXFLRRWCBXGH-CJIMWGSBSA-N	266.337	1.249	30	1	CDEF	
CC(C)[C@@H]1CC[C@](C)(O)C2=C1C(=O)[C@](C)(O)C[C@H]2O	2356851992	QLWMWNVUBQVSLJ-WVGQAWGZSA-N	268.353	1.185	30	1	CDEF	
[CH2-]c1c2c(C)nc(OC)c(C#N)c2nc[n+]1Cc1ccco1	72124561	OYGFCYUPYIUQES-UHFFFAOYSA-N	294.314	1.929	30	1	CDEF	
O=C(CCCCCNC(=O)CC#Cc1ccccc1)NO	40828895	CHRCTGGFVRLKGH-UHFFFAOYSA-N	288.347	1.610	30	1	CDEF	
COC(=O)c1cc2nc(-c3cnc(C#N)s3)[nH]c2cn1	587022694	VDJGXLHLKVFCNY-UHFFFAOYSA-N	285.288	1.740	30	1	CDEF	
CCOC(=O)C[C@@H]1C2(C=C[C@@]13CO3)OCC(C)(C)CO2	5822830	PHZFFRZLZZWSFO-SMDDNHRTSA-N	282.336	1.664	30	1	CDEF	
Cc1cc(C)n2nc[n+](CC(=O)c3ccccc3)c2n1	5127497	IUJIPDYTCUDEOX-UHFFFAOYSA-N	267.312	1.517	30	1	CDEF	
COc1cc(O)c2c(c1)C(=O)C1=C(CO[C@H]1OC)C2=O	13385070	ULTCLVDPJSMXIS-CQSZACIVSA-N	276.244	1.079	30	1	CDEF	
C[C@@H](S)[C@H](Cc1ccccc1)C(=O)NCC(=O)O	13861157	WMSNQEDFXILECN-KOLCDFICSA-N	267.350	1.364	30	1	CDEF	
C[C@@H]1CC(=O)[C@@H]2[C@@H]1C[C@@]1(O)C(=O)C[C@@]2(C)[C@@]1(C)C=O	2356401367	BAVVLAFUQDYDDC-CEUAXRTASA-N	264.321	1.147	30	1	CDEF	
OCC#Cc1ccc(C#CC=C2SC[C@H]2O)s1	2356405726	BYXAALCTTUVYFQ-GFCCVEGCSA-N	262.355	1.435	30	1	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)C(=C[C@H](O)C[C@H]2C)C[C@@H]1O	2356327551	DAVVJPQMLBOZPK-IKSZGEOFSA-N	252.354	1.639	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@H](O)[C@H]2C	2356328153	PSBUPTRMQGNIJB-ZFVXVEAMSA-N	262.305	1.716	30	1	CDEF	
N#Cc1c[n+]([O-])c2cc(Cl)c(Cl)cc2[n+]1[O-]	27519505	KPQUEWFGNPWDMP-UHFFFAOYSA-N	256.048	1.285	30	1	CDEF	
CNC(=O)C[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26978687	QASUAZHMVZXVGM-FZMZJTMJSA-N	274.320	1.310	30	1	CDEF	
C=C(C)[C@@H](O)CCC(C)=C[C@H](O)CC(=CCO)CO	2356652314	WMKMOCFUIGOIHI-GJZGRUSLSA-N	270.369	1.312	30	1	CDEF	
C=C1[C@H]2CC[C@@](O)(CO)[C@H](CO)[C@]2(C)CC[C@H]1C	2356728513	LZORNOZYYPWODR-DIAXPKBXSA-N	254.370	1.721	30	1	CDEF	
CCC(=NCCO)C1=C(O)CC(C)(C)[C@H](C(=O)OC)C1=O	2356869058	XHMQDBXVUUHJOP-LBPRGKRZSA-N	297.351	1.430	30	1	CDEF	
O=[S@@]1NC(Cc2csc3ccccc23)=NO1	34371940	CQHGFKUDCPBVGD-MRXNPFEDSA-N	252.320	1.956	30	1	CDEF	
NC1=C(Cc2ccc(O)cc2)C2=NCCc3c[nH]c(c32)C1=O	38922970	NMSJBBLQEXESEH-UHFFFAOYSA-N	293.326	1.717	30	1	CDEF	
O=[N+]([O-])/N=C1\NCCCN1Cc1ccc(Cl)nc1	34022223	XZODFQRTNMIPJZ-UHFFFAOYSA-N	269.692	1.078	30	1	CDEF	
O=C(NCCc1c[nH]cn1)/C(Cc1ccccc1)=N\O	45245896	QTJHAYQODMBMPC-AQTBWJFISA-N	272.308	1.141	30	1	CDEF	
CC1(C)[C@@H](O)CC[C@]2(C)[C@@H](CO)[C@@]3(C)O[C@H]3C(=O)[C@@H]12	40393117	YPCORLCLAAQRFS-ZZHPKZEWSA-N	268.353	1.139	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1cccc(N)c1)C(=O)NCC#N	82061406	ZZUXTLHHXTUBKA-ZDUSSCGKSA-N	288.351	1.053	30	1	CDEF	
N=C(NOC(=O)Cc1ccccc1)c1ccc2nonc2c1	653766934	IATRUZHRFQUDTR-UHFFFAOYSA-N	296.286	1.839	30	1	CDEF	
C=CCC(C)(C)c1nc2nc(C#N)c(C#N)nc2[nH]1	587954336	PGNPPYDUQYPJBK-UHFFFAOYSA-N	252.281	1.950	30	1	CDEF	
CC1=C(C(=O)OC(C)C)[C@H](c2ccoc2)NC(=NC#N)N1	1772646229	SLPCFBWRZQJGSS-LBPRGKRZSA-N	288.307	1.576	30	1	CDEF	
CCOc1nc(C(=O)NCc2ccccc2)cc(N)c1C#N	14959976	OIJDKSLOXVWFRV-UHFFFAOYSA-N	296.330	1.864	30	1	CDEF	
C=CCOC1=C(OCC=C)[C@@H]([C@@H]2COC(C)(C)O2)OC1=O	1646918	NUEFTURFZQMGGL-WDEREUQCSA-N	296.319	1.680	30	1	CDEF	
CCCc1nnnn1CC#CI	27638618	BJVJWDRDNFYZSQ-UHFFFAOYSA-N	276.081	1.022	30	1	CDEF	
C=C1c2c(ncn(CCCn3ccnc3)c2=O)OC1(C)C	103252099	OCTZBFXUQSEJFO-UHFFFAOYSA-N	286.335	1.714	30	1	CDEF	
Cc1nc2ccccc2c(=O)n1[C@@H](CS)C(=O)O	103294496	RMLOOXGVFQPOKP-JTQLQIEISA-N	264.306	1.260	30	1	CDEF	
CC#CCNc1ccc(S(=O)(=O)CCS)cc1	28979364	LRESJQHCTORZKX-UHFFFAOYSA-N	269.391	1.825	30	1	CDEF	
O=C(O)[C@H]1Cc2sccc2CN1C(=O)CCS	28260006	RAIQRUJVVMJSAK-MRVPVSSYSA-N	271.363	1.406	30	1	CDEF	
COC1=C(OC)C(=O)C(Cc2cccnc2)=C(C)C1=O	38153628	AWQQDKNKCFOJAC-UHFFFAOYSA-N	273.288	1.597	30	1	CDEF	
O=C(/C=C/c1cn(C/C=C/c2ccccc2)nn1)NO	45496678	IILXTLMEJJIBSG-NUXDXBQRSA-N	270.292	1.510	30	1	CDEF	in-vivo
N#Cc1cc[n+](CCC[n+]2ccccc2/C=N/O)cc1	40576212	OBDSKDGDVHXFNB-UHFFFAOYSA-O	268.320	1.032	30	1	CDEF	
CC(=O)/C=C/[C@@]12O[C@@H]1C[C@@H]1[C@H](C)C(=O)O[C@@H]1C[C@@H]2C	238779230	PNFGMIFHPGOUEO-MLZISUFGSA-N	264.321	1.877	30	1	CDEF	
CNc1c(F)cccc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	587135497	DJJKQBZIAVBFOE-UHFFFAOYSA-N	293.265	1.944	30	1	CDEF	
COc1ccc(Cl)cc1C#C/C=C1\C=CC(=O)NN1	587899424	CTOGHELIHWJOSP-UUILKARUSA-N	274.707	1.775	30	1	CDEF	
C[C@H]1CC[C@@H](O)C2=CC(=O)C(C(C)(C)O)=C[C@@]21C	1857764493	MUCOURKATMUCHZ-TURKWSHLSA-N	250.338	1.990	30	1	CDEF	
O=c1nc(N/N=C/c2ccc(F)cc2)c2cn[nH]c2[nH]1	3923259	GUJTVNPYDAGIPZ-LHHJGKSTSA-N	272.243	1.231	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@]3(CO)CC[C@H]12	2356429857	KDQGMEXTUQAXLS-GUIRCDHDSA-N	264.321	1.734	30	1	CDEF	
C[C@]1(O)C=C(O)C2=C(C1)C(=O)c1ccccc1C2=O	2356359221	GKGLDXQBVYPHOF-OAHLLOKOSA-N	256.257	1.959	30	1	CDEF	
CNC(=O)[C@@H](N)CCB1O[C@@]2(C)CC[C@H]3C[C@@]2(O1)C3(C)C	170026901	WCMQWSMIIZRGAE-LWWSYDQCSA-N	294.204	1.322	30	1	CDEF	
Cc1coc2c1C(=O)[C@@H]1O[C@]1(C)CC[C@H](O)[C@@](C)(O)C2	2356575668	WBDLQMCDPMDZDU-FBUXBERBSA-N	280.320	1.376	30	1	CDEF	
N#Cc1c2n(c3c(N4CCNCC4)ncnc13)CCCC2	38528608	UGNVOLQRAOMBKN-UHFFFAOYSA-N	282.351	1.049	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	238781585	SDBHSYNLYKOZEJ-BQVODAHPSA-N	264.321	1.182	30	1	CDEF	
COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@@H]3NCC2	14679749	LCAZZISCNMBVKG-LBPRGKRZSA-N	283.327	1.924	30	1	CDEF	
C=CCOc1ccc(Cc2cnc(N)nc2N)cc1OC	1550986	HIBNJZOVXZFUJA-UHFFFAOYSA-N	286.335	1.805	30	1	CDEF	
CCNC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1	29312393	IBVGYNMSQPJFQM-MRXNPFEDSA-N	298.346	1.410	30	1	CDEF	
O=C1Nc2cc(O)c(O)cc2/C1=N/Nc1ccc(O)cc1	66066002	BDAIVUBMEKMEJQ-UHFFFAOYSA-N	285.259	1.572	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@H]2[C@H]1CC[C@@]2(C)O	2356661762	NYEKEFPURRCFLU-XTXFXJEVSA-N	264.321	1.182	30	1	CDEF	
C=C[C@](C)(O)CC=C[C@@](C)(O)CC[C@H](O)C(C)(C)O	2356677512	SCUYRRFTLQHOND-AEGPPILISA-N	272.385	1.533	30	1	CDEF	
CC[C@H](C)[C@H](C#CC(=O)OC)O/C=C/C(=O)OC	49088554	XYFKMAQLMNKBLE-WRSFFWLLSA-N	254.282	1.281	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@](C)(O)[C@@H]3CC[C@@](C)(O)[C@H]3C[C@H]12	238784720	WSMKPZGGGQUUQW-HAJOPNNUSA-N	266.337	1.406	30	1	CDEF	
C=C1CC[C@@H](OC(C)=O)[C@H]2C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12	238779518	NXENEPNYMZMZCY-GMZLATJGSA-N	292.331	1.856	30	1	CDEF	
O=C(NO)[C@H]1COC(c2ccc(OC(F)(F)F)cc2)=N1	13474883	XVBNJCBVZHHANI-MRVPVSSYSA-N	290.197	1.236	30	1	CDEF	
O=C(O)c1cccc(C[C@@H](CCS)C(=O)O)c1	13686609	NTMSKDFHMVZFMA-SNVBAGLBSA-N	254.307	1.948	30	1	CDEF	in-vivo
C=C1[C@H](O)[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@@H]2[C@@H]1CC[C@]2(C)O	2356449821	ZDHVEDWQKYUSQD-VGWSNGFZSA-N	266.337	1.262	30	1	CDEF	
COC1=C(C(C)=O)C(=O)[C@](C)(C=CCC[C@@H](C)O)O1	2356632464	CFANDGBDJFIBOZ-OTYXRUKQSA-N	268.309	1.509	30	1	CDEF	
C=C1[C@@H]2CC(C)(C)[C@@H]2[C@H](O)[C@H](O)[C@@]2(C)CCO[C@@]12O	2356721870	QTERRUCSFKBRCE-SFJACZDSSA-N	268.353	1.056	30	1	CDEF	
C=C(C)C=C=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]23O[C@@H]3[C@@H]1O	2356794798	LLRPKSSOCRSQLN-XODJBODLSA-N	278.348	1.475	30	1	CDEF	
C=C(C)C[C@H](OCc1ccc(OC)cc1)[C@H](O)C(N)=O	82047645	INARDOITXHJPOJ-KBPBESRZSA-N	279.336	1.393	30	1	CDEF	
C[C@H](CO)N1CCC(Oc2ccc(C#N)cc2)CC1	13613403	KTXJUWSJXFIXHL-GFCCVEGCSA-N	260.337	1.782	30	1	CDEF	
CCN1/C(=N/C#N)N[C@@]2(C)C[C@H]1c1ccccc1O2	103204707	CCMWWGZUDSTLCT-SMDDNHRTSA-N	256.309	1.989	30	1	CDEF	
CCc1ccc(NNC2=C3N=CN=C3C(=O)C=C2)cc1	100559509	ZFBCBBXGZRCVKU-UHFFFAOYSA-N	266.304	1.999	30	3	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@H](OC)[C@H](C)C(=O)[C@H](O)[C@@H]12	2356332135	BMWGTJJGVAZYQP-OHJULZJPSA-N	294.347	1.405	30	1	CDEF	
C#CC[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)NCCC	36389133	NNGCTVZGRCMBSP-AWEZNQCLSA-N	283.331	1.206	30	3	CDEF	
CC1=CC(=O)C([C@@]2(C)CC(=O)C(C)(C)[C@@H]2O)=CC1=O	85842605	KHRRUNIMAKHJPR-DZGCQCFKSA-N	262.305	1.377	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@H]2[C@H]1C[C@H]1OC(=O)C1=C1CC=C(C)[C@@H]12	85827104	PKKVIBKJSUOHMK-NOHGZBONSA-N	258.273	1.676	30	1	CDEF	
Cn1cccc1C(=O)N1Cc2ccc(C(=O)NO)cc2C1	96284626	IHONXOHKSLIKOD-UHFFFAOYSA-N	285.303	1.300	30	1	CDEF	
CCC/N=C(N)\N=C(/N)Nc1ccc(Cl)cc1	5781444	CJJMEOOXAVSNFL-UHFFFAOYSA-N	253.737	1.791	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@@H]12	13116532	YMUOZXZDDBRJEP-VMOOEMLUSA-N	262.305	1.390	30	1	CDEF	
COC1=CC(=O)C[C@@]2(CCc3ccccc3O2)C1=O	13375724	ZYXVNXXRKJOSNN-HNNXBMFYSA-N	258.273	1.823	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](O)C(C)=C[C@H](O)[C@@H]12	2356381479	OFUAVIXDDSZNME-IGQOVBAYSA-N	264.321	1.492	30	1	CDEF	
C=C1[C@H](O)[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@@H]2[C@H]1CC[C@]2(C)O	2356449819	ZDHVEDWQKYUSQD-UIYOEFSSSA-N	266.337	1.262	30	1	CDEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@H](C)[C@H](O)[C@@H](O)C[C@H]2CO	100771986	NPIIWZCGVADPIE-HCDMYHGNSA-N	254.370	1.719	30	1	CDEF	endogenous,in-man
NC(N)=N/N=C/c1c(-c2cccs2)nc2sccn12	29133573	GACOMBGLJSZPKI-MKMNVTDBSA-N	290.377	1.732	30	1	CDEF	
O=C1N[C@@H]2CCCC[C@@H]2N=C1/C=N/Nc1ccccc1	103272715	XGJQSBZLILIUBS-HBWTURNESA-N	270.336	1.966	30	1	CDEF	
CCCCCC[C@@H](N)C(=O)N(O)CCC[N+](C)(C)C	64560764	WAXOWLUSUKWEMC-CYBMUJFWSA-N	274.429	1.598	30	1	CDEF	
C=CCNC(=O)c1cnc2c(cnn2CC/C=C/C)c1N	26576553	FJLUOXJCMVRSCS-HWKANZROSA-N	285.351	1.896	30	1	CDEF	
COC=Cc1c(O)nc2c(c1OC)C(=O)C=C(OC)C2=O	2356543562	TWQXMNNYQLKWEN-UHFFFAOYSA-N	291.259	1.322	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@]2(C)CC[C@@H](O)C(=C)[C@]2(O)C1	2356642458	IHXLVZFFYMUXKT-KBUPBQIOSA-N	252.354	1.783	30	1	CDEF	
CC(=O)O[C@@H]1C[C@H](O)[C@]23O[C@@H]2CC[C@H](C)[C@@]3(C)[C@H]1C(C)=O	2356797374	NVOAGXQPCAAZHM-ULNURZMRSA-N	296.363	1.462	30	1	CDEF	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]2O[C@H]21	38222472	STGAGSZHQWTSQD-ZIAGYGMSSA-N	256.257	1.896	30	1	CDEF	
CC(=O)Oc1ccc(CC/C(C)=N/NC(N)=S)cc1	299867562	QHVDCYMDKSTXFX-OQLLNIDSSA-N	279.365	1.754	30	1	CDEF	
N#Cc1cc(F)ccc1-c1nc2nc(=N)[nH]cc2[nH]1	587158534	NXAINVDIADTZHP-UHFFFAOYSA-N	254.228	1.443	30	1	CDEF	
Cc1csc(N/N=C/c2c(CO)cnc(C)c2O)n1	6072118	GLIPUEYXDMHEKK-LNKIKWGQSA-N	278.337	1.799	30	1	CDEF	
COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]314	169336534	XYYVYLMBEZUESM-PCHOHSICSA-N	297.354	1.709	30	1	CDEF	
Cc1cccc2nnc3[n+](c12)=C(C#N)[C@@H]1C=CC=CC=31	28642074	QGATVXDVCUFSIH-LLVKDONJSA-N	259.292	1.036	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C=C(C)CCC[C@]1(C)O[C@H]21	2356544965	KTQLCISPJDVTOS-OKWIKPQFSA-N	264.321	1.733	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2cccc(O)c2)CN1	28714253	IWHPXYKAOOJQSO-YDHLFZDLSA-N	285.347	1.352	30	1	CDEF	
CC(C)=C1NC(=O)C(=C(O)C=CC[C@@H](C)O)C1=O	2356798147	OXYHCJXCSRLZMN-MRVPVSSYSA-N	251.282	1.118	30	1	CDEF	
Clc1cc(C=NNC2=NCCCN2)cc(Cl)n1	299811170	JXVGDWLJRXVJRT-UHFFFAOYSA-N	272.139	1.661	30	1	CDEF	
CC(C)NC1=NS(=O)(=O)c2cc(C#N)ccc2N1	13643961	REMALMSZBHCKEC-UHFFFAOYSA-N	264.310	1.026	30	1	CDEF	
O=C(O)[C@@H]([C@H](O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1	15768244	WIWOKKIPMGOHHK-CHWSQXEVSA-O	289.267	1.242	30	3	CDEF	
CC(C)NC[C@@H](O)COC(=O)c1ccc(C#N)cc1	25974007	KQEUHVGEDUICPI-CYBMUJFWSA-N	262.309	1.074	30	1	CDEF	
CO[C@]1(C)CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@]23O[C@]2(C)[C@H](O)C[C@@H]31	2356392168	QXNDKOLAXZTWBH-NARMUELVSA-N	296.363	1.272	30	1	CDEF	
CCCCCC=CC1=C(CO)C(=O)C[C@H](O)[C@H]1O	2356717479	STNLGQLIXQWBJR-KBPBESRZSA-N	254.326	1.106	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)C[C@H]3O[C@@]3(C)[C@H]21	34509013	KSSFMQIBDVMDIX-CCUJSXPSSA-N	266.337	1.503	30	1	CDEF	
C#CC#CC#CC#C/C=C\C=C\[C@@H](O)CCCCC(=O)O	38789087	GOOGOKNSXZDSND-AIGQMXEJSA-N	280.323	1.748	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H](O)[C@@]3(C)C[C@H](O)[C@@H]12	238784242	WFAAGXPGVHXCKA-JSXSYOHWSA-N	264.321	1.182	30	1	CDEF	
Cc1ccccc1C[C@@H](N)CC(=O)N1C[C@@H](F)C[C@H]1C#N	299832338	UUONITSRYVQOGQ-ZNMIVQPWSA-N	289.354	1.718	30	1	CDEF	
Cn1nc(-c2nc3cc(Cl)nc(C#N)c3[nH]2)c(F)c1O	587156786	YWPJRTGEXQZASX-UHFFFAOYSA-N	292.661	1.728	30	1	CDEF	
CC(C)(C)OC(=O)NCCCC[C@H](N)[P+](=O)O	200549995	RDPFBVHEMQLUKM-MRVPVSSYSA-P	265.270	1.701	30	3	CDEF	
N#Cc1ccc2nc(N3CC[C@@H]4CN(C#N)C[C@@H]43)[nH]c2c1	1857539197	OHUIVSSPUYOFKQ-RISCZKNCSA-N	278.319	1.426	30	1	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)[C@H](C)CC[C@@H]3O[C@@]32C[C@H]1O	2356473391	DFHRWBZCTUSIET-DXUDUQDWSA-N	252.354	1.880	30	1	CDEF	
CN(C)c1ccc(-c2nc(NCCO)nc(O)c2C#N)cc1	3649574	YCPIMQWFJXZRPU-UHFFFAOYSA-N	299.334	1.191	30	1	CDEF	
O=C1N/C(=N/N=C/c2cccs2)N/C1=C\c1ccco1	6009787	PJHSHEKNGQKUIX-WIFBXHMDSA-N	286.316	1.792	30	1	CDEF	
OCCCC#Cc1cc(O)nnc1-c1ccccc1	26954186	VITDQTVWHHEYJJ-UHFFFAOYSA-N	254.289	1.973	30	1	CDEF	
CC1=C(OCCCN2CCN(C)CC2)[C@H](C)SC1=O	28137811	NIVNIFKFRXNYDY-LBPRGKRZSA-N	284.425	1.576	30	1	CDEF	
COC(=O)[C@@]1(C)[C@@H]2CC(=O)C(C)=C3C(=O)C[C@@H](C)[C@H]3[C@@H]21	197243840	DVRNYLNCJQKRMR-MSMMXJMOSA-N	276.332	1.926	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3CC[C@@]3(C)O[C@@H]3C[C@H]12	238760762	SSZZFAJCDFWCJW-DNNYSMPMSA-N	264.321	1.973	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@H](O)C3=C[C@@H](OC3=O)[C@H]12	238781197	ZNDUGJVJCMSDAD-NSDDGRMNSA-N	276.288	1.037	30	1	CDEF	biogenic
C=C1CC[C@@H]2[C@@H]1[C@H](O)[C@@](O)(C(C)C)CC[C@]2(C)O	238748153	QPSWXDQIUBPFIO-MRLBHPIUSA-N	254.370	1.862	30	1	CDEF	
N#Cc1nc2nc(C(F)(F)C(F)F)[nH]c2nc1C#N	587089037	ICNSKOCAGLCNNK-UHFFFAOYSA-N	270.149	1.453	30	1	CDEF	
C=C1[C@H](CO)[C@H]2[C@H](C(C)C)CC[C@@]1(CO)[C@H]2CO	2356470543	FEEAESAOPLNJIX-LXFSFDBISA-N	254.370	1.434	30	1	CDEF	
C[C@@H]1C[C@](C)(O)CC(=CCC2CC(=O)NC(=O)C2)C1=O	2356435239	WAXVPLDGZOMSHG-PSLIRLAXSA-N	279.336	1.106	30	1	CDEF	
CC(C)=C1C[C@@H](O)[C@](C)(O)CC[C@H](O)/C(C)=C\C1=O	95592459	AGMVUQMPIYDZOG-PVPCMPRFSA-N	268.353	1.495	30	1	CDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@@H](N)Cc1ccccc1	299830765	OMMLOPALFBBDAQ-IHRRRGAJSA-N	275.327	1.409	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)O)=C\CC[C@@]1(C)O[C@@H]21	1772580386	DBNGIDLFGHWUFD-LVPMNLMOSA-N	278.304	1.827	30	1	CDEF	
C=C1C[C@@H]2OC[C@H](COC)[C@@H]2[C@@H](O)C=C(C)CC[C@@H]1O	2356414136	PNQDQJRAVDOZML-UVPYHEFZSA-N	282.380	1.672	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)O[C@H](O)[C@@]3(C)C[C@@H]12	2356415448	LTXGHOWMQPJVAT-QIXHGJKCSA-N	280.320	1.402	30	1	CDEF	
COc1cccc2c1CO[C@@H]2C[C@H](O)[C@H](O)[C@H]1O[C@H]1C	2356437461	SSAMALNYLVNQLL-MKSSOHJTSA-N	280.320	1.166	30	1	CDEF	
O=C1C=C2C[C@]3(O)COc4cc(O)ccc4C3=C2C=C1O	9302292	MLWIYODOURBGPI-INIZCTEOSA-N	284.267	1.624	30	1	CDEF	
C=CCOC(=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1	27634670	ZXIYNEAJMIXIIV-UHFFFAOYSA-N	275.264	1.506	30	1	CDEF	
C#Cc1cccc(NC(=O)c2cn(CC(=O)OCC)nn2)c1	95594216	DRLIJRZAQKQGGD-UHFFFAOYSA-N	298.302	1.075	30	1	CDEF	
N#Cc1ncc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)s1	587021323	HKSRUIPRVFRHNJ-UHFFFAOYSA-N	272.249	1.861	30	1	CDEF	
C[C@@H](C#N)[C@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21	962917293	FTOWYNUNQFDPRK-ULSRQLJBSA-N	262.284	1.799	30	1	CDEF	
CNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)C=CC(=O)C(C)=C2[C@H]1O	5757585	WPSYMGHWDCYYQT-IUHQKBCSSA-N	277.364	1.601	30	1	CDEF	
Cc1nc(N)nc2c1C(=O)C1=C2C[C@H](O)CC1(C)C	14594218	UPOMXYDFRGDTHB-ZETCQYMHSA-N	259.309	1.498	30	1	CDEF	
CCOc1cc2c(C#N)c(N3CCCC3)nc(N)c2c(N)n1	15974473	PXYSJDYCCYKOCE-UHFFFAOYSA-N	298.350	1.665	30	3	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@@H](C)C[C@H](O)[C@@H]12	35455162	VNVJJYZZBJKJFF-WKZSZSBNSA-N	262.305	1.390	30	1	CDEF	
CC1=C/C(=C2\C[C@](O)(C(F)(F)C(F)F)ON2)C(=O)C=C1	104015186	UMGZFCFOGOGAJR-SKVAFPRGSA-N	293.216	1.840	30	3	CDEF	
C#Cc1cccc(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)c1	28863922	VHAQAUBUHICMFQ-RFQIPJPRSA-N	285.299	1.485	30	1	CDEF	
N#CCNC(=O)c1ccc2c([N+](=O)[O-])ccc(O)c2n1	1857642398	OQFOKJLKXQYDFK-UHFFFAOYSA-N	272.220	1.102	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(CO)=C/C[C@H]12	13324750	BIWFCYHZMKXRAY-KMGCJJGFSA-N	264.321	1.496	30	1	CDEF	
C/C(=N/N=C1\NC(=O)CS1)c1ccc([N+](=O)[O-])cc1	5826499	RZTBIXHRQOUOHK-QPEQYQDCSA-N	278.293	1.538	30	1	CDEF	
C/C(=N\NC(N)=S)[C@H](C)Oc1ccc([N+](=O)[O-])cc1	103271167	MDENCHIATQUVIS-MTDSNMTDSA-N	282.325	1.571	30	1	CDEF	
C=CCN1[C@@H]2CN(C(C)=O)C[C@H]1[C@H]2c1ccccc1	100084647	RUSCARLNSMRXPC-ZSHCYNCHSA-N	256.349	1.871	30	1	CDEF	
CCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)C1	102976551	UOKYCUJJSJTRMC-FICVDOATSA-N	273.417	1.525	30	1	CDEF	
Cc1nc(C2=CNN/C2=C2/C=CC(=O)C=C2O)cs1	104027441	QACLJAGSUHABFK-LCYFTJDESA-N	273.317	1.735	30	3	CDEF	
C[C@H](CS)C(=O)N1C(=O)[C@H]2CCCC[C@H]2[C@@H]1C(=O)O	28096364	SZZIPICGSZDZRE-DOLQZWNJSA-N	285.365	1.181	30	1	CDEF	
O=C1CNCC2=C1[C@@H](c1ccccc1F)c1c[nH]nc1N2	118043389	ITULOGMVDYUWCK-ZDUSSCGKSA-N	284.294	1.533	30	1	CDEF	in-vitro
C=C1CC[C@@H]2[C@H](C=C(C)C(=O)C[C@@H]1O)OC(=O)[C@@H]2C	2356332047	ZSWCIGXOGJAYMQ-UHXUPSOCSA-N	264.321	1.781	30	1	CDEF	
CC(=O)N(O)CC[C@@H](c1ccc(C)cc1)P(=O)(O)O	36184613	FNAXXVYOCPGAEJ-LBPRGKRZSA-N	287.252	1.842	30	1	CDEF	
C=C(C)[C@H](O)[C@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C	2356638631	MKCFRAZLNSLMQZ-DCAQKATOSA-N	255.314	1.563	30	1	CDEF	
C=C1[C@H](O)O[C@@H]2C[C@@]3(CO)[C@@H](C[C@H]12)[C@H]3CC[C@H](C)O	2356643375	RAWAVFOURLCRGU-URIANKSDSA-N	268.353	1.056	30	1	CDEF	
CC1(C)C[C@H](O)C2=C(O1)c1ccccc1C(=O)C2=O	40576027	QIUKBJVEYYJXJX-JTQLQIEISA-N	258.273	1.723	30	1	CDEF	
CC(C)NC[C@H](O)COc1cccc2[nH]c(C#N)cc12	5760487	ZDFQDGBLPBGVBY-LBPRGKRZSA-N	273.336	1.777	30	1	CDEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1ccco1)C2	13474732	YORHVWZCUFOODM-MZOMIQGXSA-N	283.335	1.691	30	1	CDEF	
Cc1nn(CCCC#N)nc1-c1nc[nH]c2nccc1-2	1857546030	MOIDUYZWCHQXAP-UHFFFAOYSA-N	267.296	1.780	30	1	CDEF	
C=CCOC[C@H](O)C[S@@+](O)Cc1ccccc1	3680891	GTPMQRAAVRKHGG-SUMWQHHRSA-N	255.359	1.841	30	1	CDEF	
NCC[C@@H]1CN/C(=N/c2c(Cl)cccc2Cl)N1	66156888	VBBPDDIMIPTADG-SSDOTTSWSA-N	273.167	1.891	30	1	CDEF	
CC1=CC(=O)[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CO	35458671	QXTBAOJTASJFAD-TZQJONAQSA-N	252.354	1.927	30	1	CDEF	
CC1=C2C(=O)C(O)=C(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1	135874501	WAYMPCOVWDCPAY-PGTQOVHRSA-N	278.304	1.276	30	1	CDEF	
N#CCNC(=O)[C@H](CCCCF)NC(=O)c1ccccc1	82064675	ZMMSEFVSAOGLHS-ZDUSSCGKSA-N	291.326	1.565	30	1	CDEF	
CC1(C)CC(=O)C2=C(O1)[C@@]13C[C@@H]1C(C)(C)O[C@H]3[C@@H](O)C2	40939532	BRIZKGNSBNBPFG-MVNLRDQZSA-N	278.348	1.957	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](C[C@H]12)C(C)=CC(=O)[C@@H]3O	238764218	XAFJIIZCMNHLRS-LAEDSOSDSA-N	262.305	1.390	30	1	CDEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@H]1CO	1857598569	ANYTXSHWYWOGGD-SNVBAGLBSA-N	258.273	1.580	30	1	CDEF	
CCCCCCCC/N=C1/SC[C@H]2[C@H](O)[C@@H](O)CN12	1772644129	UZNSOHBBKVVYLF-VEBXKOBCSA-N	286.441	1.856	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C=O)C[C@H](O)[C@@H](O)[C@@H]2C	15117059	YIGYYGXJIDAEOF-JLZCTACVSA-N	252.354	1.926	30	1	CDEF	endogenous,in-man
CCCCc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1	13474887	JLINBIPIQWAJTF-GFCCVEGCSA-N	262.309	1.680	30	1	CDEF	
CC1(C)C[C@@H]2C3=C(CO)C(=O)C[C@]3(C)[C@H](O)[C@H]2C1	2356324348	QJAIMGJBAMBCNO-JCTPYMPQSA-N	250.338	1.681	30	1	CDEF	
COC(=O)/C(O)=N/c1nnc(COc2ccccc2)s1	4880010	TYJRMDXGJJZSQA-UHFFFAOYSA-N	293.304	1.878	30	3	CDEF	
CCOc1ccc(C2=NO[C@@H](C(=O)NO)C2)cc1	103254165	JSIBQTUFSATRCF-LLVKDONJSA-N	250.254	1.084	30	1	CDEF	
C#CCNC(=O)c1c(-c2ccc(F)cc2)noc1[C@@H](C)O	2356292906	AVBUTKBPCXCLFQ-SECBINFHSA-N	288.278	1.897	30	1	CDEF	
CCCCCCC=C[C@@H]1O[C@@H]2CC(=O)O[C@H]2[C@@H]1O	2356800465	RAFLDHZZPYXCPU-OIMNJJJWSA-N	254.326	1.957	30	1	CDEF	
CCCCCCCCCCn1c(N)c(N)c(=O)[nH]c1=O	43706553	QUPUZVKESQKYGH-UHFFFAOYSA-N	282.388	1.842	30	1	CDEF	
CC1=C(O)C(=O)[C@]23C(=O)[C@H]1[C@H](O)[C@@H](C)[C@H]2CC[C@H]3C	1911570798	PSRWXKPUAGZVKZ-CNQZAIAMSA-N	264.321	1.630	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1C(=O)C/C(C)=C\CC[C@@]1(C)O[C@H]21	195488811	IGDZAGDUPNOYHK-WEGACSPJSA-N	262.305	1.941	30	1	CDEF	
CC(C)N(C(=O)C12[C@@H]3C4C5[C@@H]3C1(C#N)[C@H]5[C@@H]42)C(C)C	195477092	KBJJRODRLICCQR-KGGUVGBRSA-N	256.349	1.893	30	1	CDEF	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1cccs1	1772630602	HEDRHIXFBDPSPN-LLVKDONJSA-N	290.348	1.656	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O)CC[C@@](C)(O)[C@H]21	15057759	LVABKRFKENTQBT-IDMWBNCISA-N	266.337	1.406	30	1	CDEF	endogenous,in-man
CC1=C2C[C@]3(C)C(=C[C@]2(O)OC1=O)C(=O)C=C[C@H]3C	2356335261	WVJLWHMOVUNDMB-YIUPMNOESA-N	260.289	1.660	30	1	CDEF	
COc1ccccc1OC[C@@H]1SCCN1C(=O)CS	27562002	XPYPCDPTARPWLH-ZDUSSCGKSA-N	299.417	1.905	30	1	CDEF	
C=C1C[C@H]2C(=O)C[C@H]1[C@H](C)[C@]2(O)[C@H](O)C=C(C)C	2356718789	GQZWKSHIRYMUCT-SZWZKDINSA-N	250.338	1.846	30	1	CDEF	
Cc1cc(OC(C)C)c(/C(O)=N/c2nn[nH]n2)s1	26268636	MLJINCJHDSZSKY-UHFFFAOYSA-N	267.314	1.993	30	1	CDEF	
COc1ccccc1C(=O)/C=C/c1ccc2c(c1)B(O)OC2	195519468	NWJFLMYGKKBWBP-VQHVLOKHSA-N	294.115	1.809	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13[C@H](O)C=C(C)[C@H]23	238738393	YOGVLSGDLKMBNE-OFVCQEMXSA-N	262.305	1.343	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238779640	CCOGMNXJHQYPKW-YGZRBXPVSA-N	266.337	1.262	30	1	CDEF	
CN1[C@H]2C[C@H](OC(=O)c3c[nH]c4ccccc34)C[C@H]1[C@H]1O[C@@H]21	253646354	NVYPANNIKFKQTB-QXPLFUIKSA-N	298.342	1.937	30	1	CDEF	
N#Cc1nc2nc(-c3cnc(Cl)nc3)[nH]c2nc1C#N	587085838	KIPIIAMXQNJTGR-UHFFFAOYSA-N	282.654	1.207	30	1	CDEF	
CC(C)(S)Cc1ccc2c(O)nc(O)nc2n1	587564060	YEHODTKDXZAWNN-UHFFFAOYSA-N	251.311	1.687	30	1	CDEF	
N#Cc1cc(Cl)c2[nH]c(COCCN)nc2c1	587245241	QYNLHRMEXFINLR-UHFFFAOYSA-N	250.689	1.563	30	1	CDEF	
N#CC(C#N)c1ccc(C(=O)N2CCC[C@H]2CO)cc1	5883252	YFVRTGMZQAZDTA-AWEZNQCLSA-N	269.304	1.414	30	1	CDEF	
Cn1cc(C(=O)Cc2ccccc2)cc1CCC(=O)NO	13559546	FHYWNNRXUYEFOZ-UHFFFAOYSA-N	286.331	1.889	30	1	CDEF	
CC(=O)Nc1ccc(/C(C)=N/OCC(=O)O)cc1	169344767	QHXISMLYRMQNDG-RIYZIHGNSA-N	250.254	1.470	30	1	CDEF	
O=C(NO)c1cnc(NCCc2c[nH]c3ccccc23)nc1	166721728	JBLCKLOVHPCHLK-UHFFFAOYSA-N	297.318	1.732	30	1	CDEF	
C=CCCCC[C@H](O)[C@@H]1O[C@@H]1[C@H](O)C#CC#CC#CC	2356407661	HMFCXRLNWPJANM-VVLHAWIVSA-N	272.344	1.252	30	1	CDEF	
C=CCO/N=C(\C#N)C(=O)NCC1=NO[C@@H](C(C)(C)C)C1	26168197	LLIOFIGHPBXPTA-MBNTZHJCSA-N	292.339	1.376	30	1	CDEF	
N#C[C@@H]1CC=NN1C(=O)CNC1C2CC3CC(C2)CC1C3	28348500	ODKLDWQDOZXVCW-NUAPRZDKSA-N	286.379	1.511	30	1	CDEF	
C=C1[C@@H](C)CN(S(=O)(=O)C(C)(C)C)[C@@H]1CCO	61943336	FRVMWYYPMJAJKS-GXSJLCMTSA-N	261.387	1.374	30	3	CDEF	
Cc1coc2c1C(=O)[C@@H]1O[C@]1(C)CC[C@@H](O)[C@](C)(O)C2	2356575666	WBDLQMCDPMDZDU-AQNFWKISSA-N	280.320	1.376	30	1	CDEF	
CC#CC#CC#CC#CC=C[C@@H](O)COC(=O)CC(C)C	2356709349	ZPXMCKVFQHHNIF-QGZVFWFLSA-N	282.339	1.526	30	1	CDEF	
C=C[C@@](C)(O)C/C=C/[C@@](C)(O)CC[C@@H](O)C(C)(C)O	35786105	SCUYRRFTLQHOND-ZNMMNSMISA-N	272.385	1.533	30	1	CDEF	
C=C1[C@@H](O)C[C@H](O)[C@@]2(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12	238765039	PFDGLXOOSQNAKH-IQXKZXBGSA-N	266.337	1.262	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(=C)[C@@H]1C[C@H](O)[C@H](C)[C@@H]12	149592505	WHEHTIGCPBNOIX-XJGGURGNSA-N	264.321	1.038	30	1	CDEF	
C=C(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2C[C@@H]3O)=NC1=O	299854166	VHEKRHPIBHSPRZ-WCCFOQQASA-N	280.393	1.700	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c(N)cnnc1O	587903169	LLTRIUGCENYDRR-UHFFFAOYSA-N	275.695	1.826	30	1	CDEF	
NC(N)=NC(=O)[C@H]1C[C@@H]1c1cc(Cl)ccc1Cl	13864214	NINVLLPACOWOFH-SVRRBLITSA-N	272.135	1.897	30	1	CDEF	
C=CCn1c(=O)c(N(C)C)c(C)n(-c2ccccc2)c1=O	3624188	IDKUACLJPBLSHH-UHFFFAOYSA-N	285.347	1.560	30	1	CDEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NC1CC1	2356300553	PQTINVDQBZCSRK-GVXVVHGQSA-N	265.426	1.509	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)C[C@@H](O)[C@@H]12	100159479	DAIIXEWQEXVGNA-MJRBCKRXSA-N	264.321	1.733	30	1	CDEF	
CC(C)(C)NC(=O)N1N=C(OS(C)(=O)=O)CC1(C)C	27886103	HNNLBZOXLNZGTL-UHFFFAOYSA-N	291.373	1.269	30	1	CDEF	
CC1(C)C[C@H]2[C@@H]1[C@@H](O)[C@@H](O)[C@]1(C)C=C(O)C(=O)[C@@H]2C1	2356704108	HLOLZJQTBAHVLG-YURILMLRSA-N	266.337	1.421	30	1	CDEF	
C=C1CO[C@@]2(O)C=C3C=CC(=O)[C@H](C)[C@@]3(C)C[C@@]12O	34275561	DKGJSDMEDKZKNB-QOWREQOWSA-N	262.305	1.104	30	1	CDEF	
CNc1nc(C#N)nc(N(C)C)c1Br	40914097	DTIILEHIONLIKY-UHFFFAOYSA-N	256.107	1.218	30	1	CDEF	
CC(C)C[C@H](NC(=O)N1CCCCCC1)C(=O)NCC#N	82065347	CZNSWLVXNPGWGY-ZDUSSCGKSA-N	294.399	1.626	30	1	CDEF	
N#Cc1c(NC(=O)c2ccco2)[n+](=O)c2ccccc2n1O	377845823	YFJMKIGZKXEPDH-UHFFFAOYSA-O	297.250	1.510	30	1	CDEF	
Cc1ccc(S(=O)(=O)N/N=C/c2cnn(C)c2C)cc1	355708	VSFDBQQIHXYFJP-RIYZIHGNSA-N	292.364	1.349	30	3	CDEF	
COC1=C(O)C(=O)c2c(C)cc(O)c3c(=O)occ1c23	14709322	GJSCVPZGPZIBMU-UHFFFAOYSA-N	274.228	1.876	30	1	CDEF	
O=C1Nc2ccc(F)cc2/C1=N/N=C/c1ccc[nH]1	169309400	DKZSUEWEERJOFH-FRKPEAEDSA-N	256.240	1.929	30	1	CDEF	
CN(C)/C=N/c1nn(-c2ccc(C(=O)O)cc2)cc1C#N	200822290	OQJFPJBOHFFDKO-CXUHLZMHSA-N	283.291	1.664	30	1	CDEF	
CN(C)CCNC(=O)c1ccc(C2=CC(=O)C=CC2=O)cc1	1911573430	ZTFVFDYLAWDTHB-UHFFFAOYSA-N	298.342	1.069	30	1	CDEF	
COC1=CC(=O)c2c(C)cc(O)c3c2[C@H]1[C@@H](OC)OC3=O	2356325444	OPOANDHJMNBGHO-WFASDCNBSA-N	290.271	1.654	30	1	CDEF	
CC(C)=CC(=O)C=C(C)[C@]1(O)CC[C@@](C)(O)[C@H](O)C1	2356398018	TUURBIZBTGUYMU-KFWWJZLASA-N	268.353	1.495	30	1	CDEF	
C=C1[C@@H](O)C[C@@H](C(C)C)N(CC(C)C)S1(=O)=O	61949630	ZNWASNKPRVOLKH-RYUDHWBXSA-N	261.387	1.577	30	3	CDEF	
C[C@@H]1C(=O)C2=C([C@H](O)[C@](C)(CO)C2)[C@]2(C)CC[C@H]12	2356739274	NZWXMRFXFZBUBR-IDNCBAHPSA-N	250.338	1.681	30	1	CDEF	
N#C[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1	36338744	YJRDNSKPBMYKNH-IRXDYDNUSA-N	293.370	1.807	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](C=O)CC[C@H]1O	238758695	XGGAGMDNSJNIHH-BKKKSXESSA-N	266.337	1.550	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(CCNC[C@@H]1C#N)O2	587399427	IUBZHVPVVWIICQ-ZUZCIYMTSA-N	271.320	1.414	30	1	CDEF	
C=CCN1C(=O)NC(=O)/C(=C\C=C\c2ccccc2)C1=O	307596	ANZNGTXTGAZNGD-DEKJKZHBSA-N	282.299	1.891	30	3	CDEF	
Cc1ccc(/C(=N/O)n2c(C)cc(O)nc2=O)cc1	1857774308	PZTXFOBLPYKYEK-QINSGFPZSA-N	259.265	1.250	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)/C(C)=C\CC[C@@]1(C)O[C@@H]21	169370073	RZUCCKARTVHQBW-LVNOKUKASA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](O)[C@@H]12	169419393	IOUNDPHKKPZPKB-KWCSVCGYSA-N	264.321	1.470	30	1	CDEF	
CC1=C[C@]2(CC1=O)[C@H](C)[C@H](O)C[C@H](C(C)C)[C@H]2O	2356323549	CQHIKNARIFUQLX-FWZIUSJTSA-N	252.354	1.926	30	1	CDEF	
C[C@]1(O)C(=O)C2=C3CCCN3CCc3cc4c(c1c32)OCO4	6067431	JIRBNIFNFVADKU-QGZVFWFLSA-N	299.326	1.569	30	1	CDEF	
CC(=O)N[C@@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C	29388773	XDUVODFCJAFHFK-CHWSQXEVSA-N	260.293	1.267	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)CC[C@]3(CO)CC[C@H]12	2356570315	DLHNHFIJGPTSHL-DGFSRKRXSA-N	262.305	1.536	30	1	CDEF	
CC1=C[C@H]2O[C@H]3C[C@@H](O)[C@](C)([C@]34CO4)[C@@]2(C)[C@H](O)C1	85849340	HSKDIWXLQLBLPQ-GHSMDMSISA-N	266.337	1.011	30	1	CDEF	in-man
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NCCC	2356408888	RTKFPUBXPJLKTA-FRRDWIJNSA-N	251.374	1.592	30	1	CDEF	
C[C@@H]1C[C@H](O)C[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@]132	2356384252	MZTXXUYQONWXTD-HNVNEDHRSA-N	278.304	1.812	30	1	CDEF	
Cc1ccc2c(c1)C(=O)C(C1=CC(=O)C=CC1=O)=CC2=O	64479837	XOROHYIDDPNHSI-UHFFFAOYSA-N	278.263	1.935	30	1	CDEF	
CC(C(=O)O)=C1C(=O)C[C@]23O[C@@H]2CC[C@H](C)[C@@]3(C)[C@H]1O	2356649760	YLSDOVQJJLALFS-FCXQQCBNSA-N	280.320	1.295	30	1	CDEF	
C#CC#CC#CC#C/C=C/[C@@H](O)CCCCC(=O)O	27555553	JZVMTJSCYGZJFS-SAAWKEMMSA-N	254.285	1.192	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(CO1)[C@@H]1CC(=O)[C@@H](C)[C@H]21	32225522	AUOGKAXRBMFEEN-XCBWYEDLSA-N	262.305	1.488	30	1	CDEF	
COc1ccc(C(=O)/C=C/c2cnc(N)nc2N)cc1	49069400	HPQVWFWQLGFBDK-QPJJXVBHSA-N	270.292	1.546	30	1	CDEF	
COc1cc(-c2nc(-c3ccnc(C#N)c3)n[nH]2)ccn1	49033276	OEXMIPPGSZJGEI-UHFFFAOYSA-N	278.275	1.809	30	1	CDEF	
CC(C)CNCC(C)(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	40977186	VUWZQJFITLFLHQ-STQMWFEESA-N	298.406	1.063	30	1	CDEF	
C[N@@+]1(CC#CCN2OCCC2=O)CCc2ccccc2C1	253660019	LWYVWJGROINZMY-LJQANCHMSA-N	285.367	1.357	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(COC[C@H]1C#N)O2	587386819	LGJODHIBWZVVHR-OTYXRUKQSA-N	258.277	1.451	30	1	CDEF	
N#C[C@H](C(N)=O)[C@@H](SCCO)c1ccsc1	1772592270	DMERAZNYLSTHIG-IUCAKERBSA-N	256.352	1.140	30	1	CDEF	
Cc1cc(=O)n(C)c2c1C(=O)C1=C(C=CC(C)(C)O1)C2=O	1772574842	ANSQTGKNWHOTQE-UHFFFAOYSA-N	285.299	1.692	30	1	CDEF	
COC1=CC=C/C(=C\NNc2nccnc2Cl)C1=O	13125085	GISOEYHAUWIKCT-BQYQJAHWSA-N	278.699	1.600	30	3	CDEF	
CC1=C[C@@]2(CC1=O)[C@@H](O)[C@@H]([C@@](C)(O)CO)CC[C@H]2C	2356325657	PZQQLJULZVFLGI-GCPZOVCVSA-N	268.353	1.042	30	1	CDEF	
CC[C@H](C)C1=C(C)C2=CC(=O)C[C@@H](O)[C@@]2(O)CO1	2356334290	CUFDODOOVIBUNP-REAQECSSSA-N	252.310	1.328	30	1	CDEF	
COc1cc(/N=C2/NCCO2)cc(OC)c1OC	103195201	DKCPSRXAUMUGKB-UHFFFAOYSA-N	252.270	1.320	30	1	CDEF	
CN1C(=O)CO[C@H]2[C@H]1c1cc(C#N)ccc1OC2(C)C	27523910	SWYCOTBCUBZYLG-KGLIPLIRSA-N	272.304	1.628	30	1	CDEF	
C=CCn1ncc2c(C)nc(Cc3ccccc3)n2c1=O	29413671	ZDTCWUDXVHNPGS-UHFFFAOYSA-N	280.331	1.976	30	1	CDEF	
C[C@]12CCC[C@]3(C)[C@@H]1[C@H](OC2=O)[C@@H]1O[C@@]12COC(=O)C[C@@H]23	2356722461	HRFQLQHRQHOYSK-ONLKMRNGSA-N	292.331	1.439	30	1	CDEF	
CC(C)[C@@H]1CC[C@](C)(O)C2=C1C(=O)[C@@](C)(O)C[C@H]2O	2356851991	QLWMWNVUBQVSLJ-OWLDWWDNSA-N	268.353	1.185	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CCC(=C)[C@]3(O)C[C@H]12	238786080	GPTBAALURMUXBS-URFZWBKFSA-N	264.321	1.326	30	1	CDEF	
CC(=O)O[C@H]1C[C@@H](O)C2=CC(=O)C(O)=C[C@]2(C)[C@H]1C	238751159	XVNJVZRMRQNABE-OXSMLMJQSA-N	266.293	1.276	30	1	CDEF	
CN1CCC(=O)N([C@H](CC#N)c2ccccc2)CC1	12474750	HMBHKNIYYMYGNM-CQSZACIVSA-N	257.337	1.805	30	3	CDEF	
CC1=C2[C@H](O)[C@H]([C@@H](C)CO)CC[C@@]2(C)C=CC1=O	1772643473	XWFDCFJODXLSEJ-NDMCHQMPSA-N	250.338	1.847	30	1	CDEF	
C=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12	13572692	CYMAWWCMMZZOTB-GSZDYRQJSA-N	262.305	1.390	30	3	CDEF	biogenic,in-vitro
N#CCCn1c(=O)cnc2cnc(Nc3ccccc3)nc21	4238254	TZRYBWOQUSWXDZ-UHFFFAOYSA-N	292.302	1.844	30	1	CDEF	
C/C(O)=C1/C(=O)N[C@H](Cc2ccc(Cl)cc2)C1=O	103198250	UTNRARNHWKBMPB-PAKSIRSJSA-N	265.696	1.782	30	1	CDEF	
Cc1ccccc1CN1CCC=C(CCC(=O)NO)C1=O	28955203	SVAGJGYWVRJTDF-UHFFFAOYSA-N	288.347	1.939	30	1	CDEF	
C=CCOc1ncnc2c1ncn2[C@H]1CC[C@H](CO)O1	27216669	KPKCWPGVULBBCG-NXEZZACHSA-N	276.296	1.061	30	1	CDEF	
C=CCn1cc(CN2C(=O)c3ccccc3C2=O)nn1	29127935	QRFCRCIXNKXZQD-UHFFFAOYSA-N	268.276	1.260	30	1	CDEF	
C=C[C@](C)(O)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@@]1(C)O	2356727255	LCXFSZISUNEVBL-NZVBXONLSA-N	266.337	1.415	30	1	CDEF	
Cn1c(=O)[nH]c2ncc(-c3cccc(C#N)c3)cc21	73315795	RJWPIKYVAMDRKT-UHFFFAOYSA-N	250.261	1.800	30	1	CDEF	
C=CCNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4ccccc43)[C@H]2N1C	263591831	FRRADMUJMLHDED-UGFHNGPFSA-N	296.374	1.714	30	3	CDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H](O)C(=C)CC[C@@H]12	5132482	KQCHEWVHXSAJIA-ISMVJUEGSA-N	264.321	1.492	30	1	CDEF	biogenic,in-vitro
C=C1CCN(CC(=O)OC)S(=O)(=O)c2ccccc21	13661117	HYFLTVYJYMRSDE-UHFFFAOYSA-N	281.333	1.267	30	3	CDEF	
Cc1c(-c2ccccc2)c(C#N)c2nnn(C)c(=O)n12	1657795	GTXSTKXHPZTPEF-UHFFFAOYSA-N	265.276	1.275	30	1	CDEF	
C=C1CO[C@]2(O)[C@H](O)[C@@H]3CCC[C@H](C)[C@]3(C)[C@@H]3O[C@@]132	2356326415	XBYVTWDUPVAIFW-LFYYGKONSA-N	266.337	1.216	30	1	CDEF	
NS(=O)(=O)c1ccc(CC/N=C/c2ccc[nH]2)cc1	28968192	NIGMOOFXWFTDTD-XNTDXEJSSA-N	277.349	1.324	30	1	CDEF	
C=C[C@@H]1C[C@@](C)(CO)CC1=C1COC(=O)C[C@H]1CO	2356530569	FVQADAKUHKIXTP-JRPNMDOOSA-N	266.337	1.433	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC[C@@]3(C)O[C@]231	2356613539	PDANCDQNWPMOTE-NDZDHQGESA-N	266.337	1.647	30	1	CDEF	
CC(C)C[C@H](NC(=O)OCC1CC1)C(=O)NCC#N	82065150	BISBGIVNCVYJQH-NSHDSACASA-N	267.329	1.177	30	1	CDEF	
C[C@@]12C=CC=C3CO[C@@H](C4=C(C1)C(=O)C=CC4=O)[C@H]32	85836977	FFYSUPXTAIBNCU-HRCADAONSA-N	254.285	1.912	30	1	CDEF	biogenic,in-vitro
CC(C)(C)OC(=O)N[C@H](C(=O)NO)c1ccc(F)cc1	653797778	IODUIJWYOXPSLT-JTQLQIEISA-N	284.287	1.897	30	1	CDEF	
C=C1CCC[C@@]2(C)[C@H]1C[C@H](C(=C)C(=O)O)[C@H](O)[C@@H]2O	13486554	KHZYQMCNLHYXTR-MCZMQQNQSA-N	266.337	1.732	30	1	CDEF	
C=C1[C@H](O)CC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN(C)C)[C@H]3C[C@@H]12	1857536478	LXVSFLUQOKCERU-NRPXGKOBSA-N	293.407	1.833	30	1	CDEF	
C/C(=N\NC(=N)N)C(=O)Nc1ccc(Cl)c(Cl)c1	101715355	GVDPJKZRQZVJBC-FZSIALSZSA-N	288.138	1.791	30	1	CDEF	
CCCCCCC[C@H](O)C#CC#CC=COC[C@@H](O)CO	2356496958	UQBZQMCQRZYTLU-IRXDYDNUSA-N	294.391	1.598	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C=C(C)CCC1=O)OC(=O)[C@H]2C	2356673281	FIUDTZHBGKDMPY-DOERSZECSA-N	264.321	1.781	30	1	CDEF	
Cc1ccc(S(=O)(=O)N/N=C\c2cccnc2)cc1	31749157	PMQPVPKXDUISEM-GDNBJRDFSA-N	275.333	1.702	30	3	CDEF	
COC1=CC(=O)C2=C(CCc3cccc(O)c32)C1=O	84727318	MSPMPZYZAACVTB-UHFFFAOYSA-N	256.257	1.774	30	1	CDEF	
COC(=O)[C@@H]1C[C@H](C#N)[C@H](c2ccccc2F)N1C	40953795	JCFSTRYXSJKBKG-JIMOISOXSA-N	262.284	1.884	30	1	CDEF	
COc1nc(C)nc(/N=C(\C)c2cc(O)ccc2O)n1	96932881	WYZDYBRQCXXZCK-VGOFMYFVSA-N	274.280	1.741	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)CC/C(C)=C/[C@@H](O)[C@H]12	96095144	YMNZWKHEJQGPIA-HVCCRNAXSA-N	264.321	1.492	30	1	CDEF	in-vitro
C=C[C@@]1(O)C[C@H](O)[C@@]2(C(=O)OC)[C@H](C)CC[C@@]2(C)[C@@H]1C	95912214	WAYHXKJRUQBYON-TVEOOCRNSA-N	282.380	1.900	30	1	CDEF	biogenic,in-vitro
NN=C(N)c1ccc(/C=C/c2ccc(O)c(O)c2)cc1	1772613237	MXYDWXJQWSKULN-OWOJBTEDSA-N	269.304	1.847	30	1	CDEF	
N#CC[C@@H](c1cccnc1)c1c[nH]c2c(=O)[nH]cnc12	13798525	UDKCWSGPEYMLPY-JTQLQIEISA-N	265.276	1.692	30	1	CDEF	
O=C(c1ccc(C#Cc2cccc(F)c2)cn1)N1CC(O)C1	204752240	BXWKTDRVCROMRB-UHFFFAOYSA-N	296.301	1.437	30	3	CDEF	
O=C1C=CC=C/C1=C1\C=C(c2ccccc2[N+](=O)[O-])NN1	104033983	COJOKLVUCKQEGJ-QBFSEMIESA-N	281.271	1.993	30	3	CDEF	
N#C[C@H]1CC=NN1C(=O)CNC1CCCCCCC1	28367667	CNFCYYUQPTYMCR-CYBMUJFWSA-N	262.357	1.799	30	1	CDEF	
CCC[C@H](CS)C(=O)N[C@H](CCSC)C(=O)O	26496238	KHSZWKNOIMXVPJ-RKDXNWHRSA-N	279.427	1.655	30	1	CDEF	
Oc1cc(O)c(O)c(C[C@H]2O[C@H]2c2ccc(O)c(O)c2)c1	2356475257	UUHQJPXVSOKZTJ-HIFRSBDPSA-N	290.271	1.897	30	1	CDEF	
CC(C)C[C@H](C(=O)NO)C(=O)NC1Cc2ccccc2C1	35275044	BFRPSBATVVQKHH-AWEZNQCLSA-N	290.363	1.438	30	1	CDEF	
NC(=S)N/N=C/c1ccc(O)cc1Br	1857543347	TUCBDIPJDHYJTN-NYYWCZLTSA-N	274.143	1.322	30	1	CDEF	
CCCC#CC[C@H]([C@H](C)O)n1cnc2c(N)ncnc21	13835539	GXOXTRCBYSFJKS-WDEREUQCSA-N	273.340	1.524	30	1	CDEF	in-vivo
COc1cn(-c2ccc(C(=O)O)c(O)c2)cc1C#N	200821631	RTIHGQDKTYQVSZ-UHFFFAOYSA-N	258.233	1.761	30	1	CDEF	
C=C1CC[C@@]2(O)C[C@@]1(O)[C@@H](C)C(=O)[C@@H]2C=C(C)C	2356326604	XMSUMOLPNNGWLR-VIRABCJISA-N	250.338	1.990	30	1	CDEF	
CC(C)=CC=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]23O[C@H]3[C@@H]1O	2356692636	FWSQMPDAXKALDF-HAFSJTIUSA-N	280.364	1.710	30	1	CDEF	
C=CCN1C(=S)N[C@@H]2c3ccccc3O[C@@]1(C)[C@@H]2CO	95783880	HDVAGIGXNYXKCR-KYOSRNDESA-N	290.388	1.821	30	1	CDEF	
C=C(CCC(=O)O)C(=O)[C@]1(C)CC[C@H]2[C@@H]1OC(=O)[C@@H]2C	238753041	CTIVZBHKUZPFEV-NRWDQBFYSA-N	280.320	1.954	30	1	CDEF	
CCO/C(O)=C1\CN2C[C@@H](CC[C@H]2CN(C)C)C1=O	253703306	ONWKWAMFSRFAOY-UQEVHAAFSA-N	268.357	1.017	30	1	CDEF	
COc1cc2c3c(c1)O[C@@](CCC=O)(C(=O)O)[C@@H](C2)C3=O	587446938	IRWOSEURBAPPPW-ZUZCIYMTSA-N	290.271	1.245	30	1	CDEF	
CCN(C)C(=O)/C=C/C(=O)c1ccccc1[N+](=O)[O-]	1857534797	PFNUNQLIXISHBQ-CMDGGOBGSA-N	262.265	1.812	30	1	CDEF	
O=C(NO)[C@H]1CCOC(c2cc3cc(F)ccc3[nH]2)=N1	13474957	HLUCSTDQKFOICY-SNVBAGLBSA-N	277.255	1.348	30	1	CDEF	
C/C(=N/N)c1nc(N)nc(N)c1-c1ccc(Cl)cc1	169342129	YILHCJCAEDAPKK-SWNXQHNESA-N	276.731	1.644	30	1	CDEF	
C[C@@H](CS)C(=O)N1C[C@H]2CCCC[C@@H]2[C@@H]1C(=O)O	28111341	ZQWGKXOILPXFBQ-ZRUFSTJUSA-N	271.382	1.654	30	1	CDEF	
COC(=O)[C@]1(C)CC(C)(C)[C@@H]2[C@H](O)C[C@H](C)[C@@H](C=O)[C@@]21O	2356574220	RSSBVGMNANJWQY-FGLNBMRXSA-N	298.379	1.159	30	1	CDEF	
C=C(C#CC1=C[C@H](O)[C@@H](OC)[C@@H](O)C1=O)CCC=C(C)C	2356718045	JKVHMQFXNMEOSL-BHYGNILZSA-N	290.359	1.538	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21	32302859	GTYNDQRBXAYMIR-ABBQYLIMSA-N	262.305	1.343	30	1	CDEF	biogenic,in-vitro
O=C(CCC1CCN(C(=O)c2ccccc2)CC1)NO	71318940	RWBBRVYFAHTHSI-UHFFFAOYSA-N	276.336	1.824	30	1	CDEF	
N#Cc1c(O)nc(N)nc1-c1cccc([N+](=O)[O-])c1	43025544	IMZGGWBVOMZETK-UHFFFAOYSA-N	257.209	1.211	30	1	CDEF	
O=C1NCCc2nc(C#Cc3cccnc3)sc21	96272986	LAIVMHBDWCQYSI-UHFFFAOYSA-N	255.302	1.224	30	1	CDEF	
COc1cccc2c1C(=O)C1=C(C2=O)[C@H](O)[C@@H](C)O[C@@H]1C	238747517	WKNIPFDPSCAKRN-WFEFGEHDSA-N	288.299	1.539	30	1	CDEF	
C=C(C)[C@@H]1OC2=C(C(=O)c3cc(OC)ccc3C2=O)[C@@H]1O	14447658	ARZZPZBOYVGESN-GJZGRUSLSA-N	286.283	1.664	30	1	CDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2[C@@H](O)/C=C(\C)CC[C@@H]1O	15956553	KNEQPJSDSYNUHP-RSNFKZHGSA-N	264.321	1.492	30	1	CDEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccccc3)n2)COC1	205014463	XOFRFEXAIZCPPG-UHFFFAOYSA-N	297.318	1.365	30	1	CDEF	
C=C1[C@H]2[C@H](CO)C[C@](C=O)([C@@]1(C)C1CCCC1)[C@]2(O)OC	2356354916	APDVYWCYZJTSMI-BTYMGIQYSA-N	294.391	1.901	30	1	CDEF	
CC=CC=CC(=O)C[C@@H](O)[C@@]1(C)OC(=O)C(C)=C1O	2356450226	MPGNEXMCCPAGHU-BXUZGUMPSA-N	266.293	1.586	30	1	CDEF	
O=C1C(Cl)=C(NCCF)C(=O)c2ncccc21	102947468	LZEPICGOABXQOY-UHFFFAOYSA-N	254.648	1.470	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@H](O)C[C@H](O)[C@H]2C1	2356331443	JDGJBTMARDZISJ-MPLKPFFPSA-N	254.326	1.565	30	1	CDEF	
NC(=S)N/N=C(/c1ccccc1)c1cccc(O)c1	64539184	JLTWETSIZOXFEN-SSZFMOIBSA-N	271.345	1.978	30	1	CDEF	
C=C1CC[C@H](OC(C)=O)[C@@H]2C[C@]3(O)OC(=O)C(C)=C3C[C@H]12	2356668366	NXENEPNYMZMZCY-HLSYRSCKSA-N	292.331	1.856	30	1	CDEF	
C=C1CC[C@@H]2[C@@H]1[C@H](O)[C@](O)(C(C)C)CC[C@@]2(C)O	2356731547	QPSWXDQIUBPFIO-UXXRCYHCSA-N	254.370	1.862	30	1	CDEF	
C[C@@H]1C(=O)C2=C([C@H](O)[C@](C)(CO)C2)[C@@]2(C)CC[C@@H]12	2356739276	NZWXMRFXFZBUBR-VJMWFJFBSA-N	250.338	1.681	30	1	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)C(=CC(=O)C[C@@H]2C)C[C@H]1O	2356758891	OKRYKYJCBYINPF-HPEDKQMDSA-N	250.338	1.847	30	1	CDEF	
C(=N\NC1=NCCN1)\c1cccc2cc3ccncc3nc12	31862057	JYPFLDCLOKGFQE-UKWGHVSLSA-N	290.330	1.666	30	1	CDEF	
C=C1CC[C@H]2C(C)=CC[C@@H]3[C@H](OC(=O)[C@@]3(O)CO)[C@@H]12	238747079	ZLYAGNQILGTOEV-WHRXGGIHSA-N	264.321	1.184	30	1	CDEF	biogenic
C=C1O[C@H]2[C@H](C1=C)[C@H](O)CC(=C)[C@@H]1C[C@H](O)C(=C)[C@@H]12	238756330	OLSOYTHXHBNGLE-RWHKXBQASA-N	260.333	1.945	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)C=C[C@H]3O[C@]3(C)CC(=O)[C@@H]12	1857536021	JVVVDINZOVVWHK-KYEXWDHISA-N	260.289	1.717	30	1	CDEF	
CCCCC#C[C@@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1	7991911	QDENTLMYBDGBCI-PMPSAXMXSA-N	294.347	1.998	30	1	CDEF	
Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)c(C#N)c1	27657797	ALUZLKIKMGWOHU-UHFFFAOYSA-N	288.332	1.645	30	1	CDEF	
CC(=O)O[C@@H]1[C@H](O)CC2=CC(=O)C(O)=C[C@@]2(C)[C@H]1C	2356625114	AFFMEDQFAMVRQH-OUTCOETKSA-N	266.293	1.276	30	1	CDEF	
N#Cc1cc2nc(CCO)[nH]c2cc1C(F)(F)F	586894705	RJUOAZQTIXEJHN-UHFFFAOYSA-N	255.199	1.988	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnc(O)[nH]c1=N	587903802	ZMZPJKSHNDKZAR-UHFFFAOYSA-N	275.695	1.657	30	1	CDEF	
Cc1ccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1C#N	587187732	JUFUMFBROPXCGA-UHFFFAOYSA-N	285.270	1.943	30	1	CDEF	
COc1ccc(C=C2OC(O)=C(C(C)=O)C2=O)cc1	1857623589	VBASPORYLXJWHP-UHFFFAOYSA-N	260.245	1.994	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)CCC[C@]3(C)CC[C@@]12O	13321435	NZLXVTHNPSCQMS-OKNSCYNVSA-N	266.337	1.550	30	1	CDEF	biogenic
Cn1cnc(C#N)c1/N=C/c1cc(O)c(O)c(O)c1	169350302	SXLFDDZUOXLSIY-LHHJGKSTSA-N	258.237	1.159	30	1	CDEF	
Nc1nonc1C(=N[C@@H]1CCc2ccccc21)NO	1857572815	YXKZLVVRGCYFQA-SECBINFHSA-N	259.269	1.065	30	1	CDEF	
N#Cc1nc(COCCOCc2ccccc2)oc1N	1636845	VYCLCJXYEKSVNH-UHFFFAOYSA-N	273.292	1.862	30	1	CDEF	
CN1CCC(O/N=C/c2ccc(C(=N)N)cc2)CC1	58638800	FNLKRNACHKABQI-LICLKQGHSA-N	260.341	1.415	30	1	CDEF	in-vitro
CC1(C)Oc2ccc(C#N)cc2[C@@H]2[C@@H]1OCCN2C=O	27524392	AXIWCPZLYCFPNG-KGLIPLIRSA-N	272.304	1.628	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@H]3C[C@@H](O)[C@@H]12	2356484842	JKKINZIOUQDBFU-NZEXEKPDSA-N	250.294	1.343	30	1	CDEF	
C=C[C@]1(C)C[C@@]2(O)CC(=O)C(O)=C2C[C@H]1C(=C)C(=O)OC	2356667867	TXXNMPWFTLQVBV-JQAFLVLXSA-N	292.331	1.834	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)C([C@H](O)C[C@H](C)O)=CC[C@H]12	238748644	TVKYSIIBPQZNFW-HWLKSRQQSA-N	266.337	1.572	30	1	CDEF	
Cc1cc(O)nc(=O)n1/C(=N\O)c1cccs1	1857653412	DZUCEFOPCTWUIL-XFXZXTDPSA-N	251.267	1.003	30	1	CDEF	
C=C1C[C@@H](CC(=O)[C@@H](C)C[C@@H]2CC(=C)C(=O)O2)OC1=O	5722218	UXCJVXKXMQTIFR-AXTRIDKLSA-N	278.304	1.715	30	1	CDEF	
O=C(NO)c1cnc(NCc2ccccc2Cl)nc1	166665112	XJSQASSZUCVTLN-UHFFFAOYSA-N	278.699	1.861	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)OC)=CCC[C@@]1(C)O[C@@H]21	1857628766	OXGHAFMKUUAZBR-WFGGJUAMSA-N	292.331	1.915	30	1	CDEF	
COC(=O)N[C@H](c1ccccc1)[C@H](C#N)C(=O)OC	7992483	JTJGABOYGFEXJN-WDEREUQCSA-N	262.265	1.396	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@@H](O)C=C(C)CCC1=O	2356519003	KBOUOSQJTWOYPP-SAXRGWBVSA-N	264.321	1.781	30	1	CDEF	
CCOC(=O)C(=O)Nc1cccc(NC(C)=O)c1C#N	27862864	FWVSNNQQCZGDCN-UHFFFAOYSA-N	275.264	1.018	30	1	CDEF	
CC1=C2C(=O)C[C@@H](CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1	238735311	NOMPHKLUWJCAKT-DSDXBANLSA-N	264.321	1.472	30	1	CDEF	biogenic
C=C1[C@H](O)[C@@H](O)[C@H](C(C)C)[C@H]2C=C(CO)CC[C@H]12	238741398	UVTLHLFAIAGPPT-SEBNEYGDSA-N	252.354	1.495	30	1	CDEF	
COc1cc(/C=C/C(C)=O)ccc1OCC(=O)O	169341490	SGQODTSOLGIUGB-ONEGZZNKSA-N	250.250	1.761	30	1	CDEF	
COC1=CC(=CNNc2ccccn2)C=C(OC)C1=O	13125046	HIBNEYKMARTKRA-UHFFFAOYSA-N	273.292	1.525	30	3	CDEF	
CC(=O)O[C@@H]1CC2=C(CO1)C(=O)c1ccccc1C2=O	14682430	VFHUZKILLBTINK-CYBMUJFWSA-N	272.256	1.672	30	1	CDEF	
C=C1C(=O)O[C@H]2C3=C(C)[C@@H](O)C[C@H](O)[C@]3(C)CC[C@H]12	15056013	VRHFGDDYTIJYIX-MMRBFQBLSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
C=CCN1C(=O)CN=C1Nc1ccc(OC)cc1OC	19552581	VSFJQBHIIYBOIH-UHFFFAOYSA-N	275.308	1.500	30	3	CDEF	
C[C@@]1(C#N)CCC[C@H]1Nc1c(C(N)=O)cnn2cccc12	203823575	QASDPHCNHAXDKX-DOMZBBRYSA-N	283.335	1.927	30	1	CDEF	
C[C@@H](N/N=C(\S)N1CCCC1)c1cccnn1	6480635	DJDXBVMBBMELRK-SECBINFHSA-N	251.359	1.424	30	1	CDEF	
CCSCC[C@@H](N)[C@H](O)/C(O)=N/Oc1ccccc1	27895067	QLTQDNNSWQOSAM-NEPJUHHUSA-N	284.381	1.768	30	1	CDEF	
CC(=O)Nc1ccc(O[C@@H](C)/C(C)=N/NC(N)=S)cc1	103271171	VVZFGPAKYIHETJ-VKPPLCHCSA-N	294.380	1.621	30	1	CDEF	
N#C[C@H](C(=O)O)[C@H]1C(=O)Nc2ccc(Br)cc21	100947732	SWKKKQCTKMAWMV-CBAPKCEASA-N	295.092	1.709	30	1	CDEF	
CCc1nc2c([nH]1)C(O)=C/C(=N\CCN(C)C)C2=O	28563475	HKIPZOXLUKRQNY-RIYZIHGNSA-N	262.313	1.070	30	1	CDEF	
NCC[C@H]1CN/C(=N/c2c(Cl)cccc2Cl)N1	66166278	VBBPDDIMIPTADG-ZETCQYMHSA-N	273.167	1.891	30	1	CDEF	
COC(=O)C=CC(O)=CC(=O)COC(=O)c1ccccc1	2356563417	BNIGGIYWRUVJRF-UHFFFAOYSA-N	290.271	1.584	30	1	CDEF	
CC=CC=C[C@@H]1CC2=C(CO1)C(=O)[C@@](C)(O)[C@@H](O)C2	2356874275	YULGBWALIANZCW-ZLDLUXBVSA-N	264.321	1.289	30	1	CDEF	
Cc1ccc(S(=O)(=O)N[C@H](CC=O)C(C)C)cc1	40879969	DJWMKMIKANFYTO-CYBMUJFWSA-N	269.366	1.887	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@]2(O)C(=C)[C@@H](O)C[C@@H]12	238777955	SBAZJIWQCOBVQK-MCZMQQNQSA-N	262.305	1.102	30	1	CDEF	
CC#CC#CC#C/C=C/C=C/[C@H](CCO)OC(C)=O	238733794	VKMIPGGGIMVLND-ACSYMRAHSA-N	256.301	1.443	30	1	CDEF	
Cn1cnc(C#N)c1/N=C/c1ccc(O)c(O)c1O	169350303	GOMILQRNPGXBEX-LHHJGKSTSA-N	258.237	1.159	30	1	CDEF	
Cc1[nH]nc2c1[C@@H](c1ccc(O)c(O)c1)[C@@H](C#N)C(=N)O2	169685585	FKKCHFSMHOTUGA-PELKAZGASA-N	284.275	1.771	30	1	CDEF	
C/N=C1/N(C)C(=O)/C(=C\c2c[nH]c3ccccc23)N1C	154288705	GXBMTEAMDOVNLO-AUIWOQIESA-N	268.320	1.898	30	1	CDEF	
C#CC#CC#CC#C/C=C/C=C/[C@H](O)CCCCC(=O)O	5827970	GOOGOKNSXZDSND-YFRSWWPKSA-N	280.323	1.748	30	1	CDEF	
CC#CCCCC(=O)Nc1cc(OC)nc(OC)n1	4118734	CXPFAJAHRRKOTD-UHFFFAOYSA-N	263.297	1.626	30	3	CDEF	
Cc1sc2nc(Cl)c(/C=N/N=C(N)N)n2c1C	26725396	YWQPUMJFHCNQQK-QLKAYGNNSA-N	270.749	1.273	30	1	CDEF	
O/N=C/c1cc[n+](C/C=C/C[n+]2cccc(/C=N/O)c2)cc1	28568042	BQTYDFWRXYAHEQ-FEJQGCHXSA-P	298.346	1.134	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3[C@H]3C[C@@H](CC[C@H]12)C(=O)O3	2356474617	YOFBLNIXKZVLJD-LBXULRDHSA-N	280.320	1.437	30	1	CDEF	
COc1cc([C@@H]2O[C@@H]2CO)ccc1OC(=O)C(C)C	2356533825	ANYWMXKIXPPVQG-OLZOCXBDSA-N	266.293	1.689	30	1	CDEF	
C=C[C@](C)(O)CC=C[C@@](C)(O)CC[C@@H](O)C(C)(C)O	2356677515	SCUYRRFTLQHOND-VHDGCEQUSA-N	272.385	1.533	30	1	CDEF	
Cc1coc2c1C(=O)C1=C(O[C@@H](O)[C@H]1C(C)C)C2=O	2356761754	AHBLUOKQSKFHHR-JKYUHCHBSA-N	262.261	1.842	30	1	CDEF	
CC=CC=CC(=O)C1=C(O)C(C)=C(O)[C@@](C)(O)C1=O	2356807060	AJEODYFBSFOSSA-CQSZACIVSA-N	264.277	1.666	30	1	CDEF	
Cc1[nH]c(-c2cc(F)ccc2F)nc1C(=O)N=C(N)N	40900912	VWONXLMZBXBPKN-UHFFFAOYSA-N	279.250	1.077	30	1	CDEF	
C=C(C(=O)O)[C@@H](CCC(C)=O)CC1=C(C)C(=O)CC1=O	49053800	CCFUMNIQIIWCFN-NSHDSACASA-N	278.304	1.861	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CO)C[C@H](O)[C@@H]12	238761628	IAYQFYAFBVYKJZ-MZFVZPGVSA-N	264.321	1.494	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2[C@@H](OC(=O)[C@@H]2C)[C@@H]2C(=C)[C@H](O)C[C@H]12	238751906	AEWOONBLAKEKSC-AESLDDEASA-N	264.321	1.038	30	1	CDEF	
Cc1ccc([C@@H](CCC(=O)NO)P(=O)(O)O)cc1	299837853	SCBADMOVHOXNEN-SNVBAGLBSA-N	273.225	1.499	30	1	CDEF	
CC1=CC(=O)[C@]2(CC/C(C)=C/CC(=O)O)O[C@@H]2[C@@H]1O	653780794	ULDXJEZSBHJNBZ-BNJSVDCOSA-N	266.293	1.215	30	1	CDEF	
C[C@]1([C@@H]2CO2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963220825	FOLXREOHWODEKV-DZKIICNBSA-N	284.315	1.448	30	1	CDEF	
C#CCN[C@H]1CCc2c(OC(=O)N(C)C)cccc21	13492282	ACQQSVLNYFFGER-ZDUSSCGKSA-N	258.321	1.957	30	1	CDEF	
CNC(=O)[C@H](C)[C@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	17189303	WPSYMGHWDCYYQT-MTMYUEJZSA-N	277.364	1.601	30	1	CDEF	
C=CCn1c(=O)n(-c2ccccc2F)c2ncncc21	169320952	SHMZDMHDUSBONW-UHFFFAOYSA-N	270.267	1.907	30	1	CDEF	
N#Cc1nc(NC(=O)c2ccccc2C(=O)O)c(C#N)[nH]1	1649983	IAEVEMUKZQHNBD-UHFFFAOYSA-N	281.231	1.104	30	1	CDEF	
COc1cccc(C(=O)C#Cc2cnc(OC)nc2OC)c1	1654729	CSSXOKRLYMCTNN-UHFFFAOYSA-N	298.298	1.737	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C=C(C)CCC[C@]1(C)O[C@@H]21	2356544964	KTQLCISPJDVTOS-JYKNGBAOSA-N	264.321	1.733	30	1	CDEF	
NC(N)=NC(=O)Nc1cc(Cl)c(F)c(Cl)c1	45301760	XAWFCVSWNVTBLS-UHFFFAOYSA-N	265.075	1.938	30	1	CDEF	
C=C(Cn1nnc(-c2ccccc2)n1)c1nnco1	220428765	UIBSAQICXHJGGI-UHFFFAOYSA-N	254.253	1.437	30	1	CDEF	
[N-]=[N+]=Nc1cc(C[n+]2cc[nH]c2C=[N+]([O-])O)cnc1Cl	169717389	VRTKRFIQYYUMJB-UHFFFAOYSA-O	294.682	1.659	30	1	CDEF	
C[C@H](CO)CCNC1=CC(=O)c2ccccc2C1=O	1911586612	UZMOWPRZSUFVCW-JTQLQIEISA-N	259.305	1.558	30	1	CDEF	
CCN(CC)CC#CCN1C(=O)C[C@@H](c2ccccc2)C1=O	101268207	JRMWVTUADFJHPB-INIZCTEOSA-N	298.386	1.874	30	1	CDEF	
O=C(CC12C[C@@H]3C[C@@H](C1)CC(C(=O)O)(C3)C2)NO	101666219	HQVXYQKYHGVBAW-FGRABYKZSA-N	253.298	1.553	30	1	CDEF	
C[C@@H]1[C@H](O)C=C(Cl)C2=CC(=O)[C@]3(C[C@]21C)O[C@@]3(C)CO	2356578563	WERSVGPUGLNWBF-ULUGWZQOSA-N	298.766	1.545	30	1	CDEF	
CCCC=CC=C[C@@H]1C[C@H](O)[C@@H](O)C(=O)[C@H]1C=O	2356583182	MHZVWXOKIRZLCJ-OWTLIXCDSA-N	252.310	1.025	30	1	CDEF	
C=C[C@]1(O)C[C@H](O)[C@]2(C(=O)OC)[C@H](C)CC[C@@]2(C)[C@H]1C	2356613719	WAYHXKJRUQBYON-VFOYXYCLSA-N	282.380	1.900	30	1	CDEF	
CCCC[C@@H](O)C#C[C@@H](O)C=CCCCC(=O)O	2356615149	WSAOFJBMEVAKDJ-OLZOCXBDSA-N	254.326	1.713	30	1	CDEF	
CC(O)=Cc1cc2c(c(O)c1=CO)C(=O)C=C(O)C=2	2356662994	PEOSHZONAFILKG-UHFFFAOYSA-N	260.245	1.026	30	1	CDEF	
Cn1cccc1CNC(=S)Nc1ccc(C#N)cn1	28969114	GEULJVYVXYBNLV-UHFFFAOYSA-N	271.349	1.778	30	1	CDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)N1CCc2ccccc2C1	35269435	GBJVBWRLIJNVAV-AWEZNQCLSA-N	290.363	1.739	30	1	CDEF	
N#Cc1c(-c2ccc(F)cc2)nc(S)n2nnnc12	96932363	GTXZIPSMWOHGOU-UHFFFAOYSA-N	272.268	1.486	30	1	CDEF	
C#Cc1cccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1	586879544	HBZYYEKOXOHGGC-UHFFFAOYSA-N	270.255	1.745	30	1	CDEF	
Cc1ccc(S(=O)(=O)O/N=C(\N)c2ccncc2)cc1	169338721	LLABONVNLOWSCD-UHFFFAOYSA-N	291.332	1.416	30	1	CDEF	
COC(=O)[C@@H]1C[C@H]2C(=O)C=C[C@H]1N2Cc1ccccc1	168222587	VMMQYTHXDMPLMX-MCIONIFRSA-N	271.316	1.558	30	1	CDEF	
CO[C@@H]1C[C@@H](C)CC(=O)C2=C(C)C(=O)O[C@@]23C=C(C)[C@H]1O3	2356408974	UWWWQUSVZMDPOA-PADWCBLRSA-N	292.331	1.915	30	1	CDEF	
CC(C)C[C@@H](NC(=O)c1ccccc1)C(=O)NCC#N	27201342	QCZGUQGVICOTKX-CYBMUJFWSA-N	273.336	1.471	30	1	CDEF	
CC(=O)O[C@@H]1CCC2=CC(=O)[C@]3(C(C)=O)O[C@@H]3[C@]2(C)[C@H]1C	2356587358	IIKXPKBPGMPATO-GHQMELSSSA-N	292.331	1.590	30	1	CDEF	
CC(C)[C@@H]1C[C@H](O)[C@H](C)[C@@H]2CC[C@H](O)[C@@]3(C)O[C@]123	2356649367	KALHVLRQNHIJOX-QLMDPUNJSA-N	254.370	1.958	30	1	CDEF	
C[C@@]12C=CC[C@]3(C)C(=O)O[C@@H]([C@@H]4O[C@@]45COC(=O)C=C51)[C@H]23	2356723758	SSBCRFWUKNDCSZ-OTPSAZKQSA-N	288.299	1.135	30	1	CDEF	
C[C@@H]1CC(=O)C=C2CCC([C@](C)(O)CO)=C[C@@]21C	2356804130	XRCGRSDSMPDFDA-VCTAVGKDSA-N	250.338	1.992	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccccn1	2356814489	CIFWPQIVKOLNRB-IJEWVQPXSA-N	255.365	1.515	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](O)CC=C(C)[C@@H]3[C@@H](O)[C@H]12	38526321	BICYHGOZXYLJIO-JSXSYOHWSA-N	264.321	1.182	30	1	CDEF	biogenic
C=C1C(=O)O[C@H]2C[C@]3(C)[C@H](C(=C)CC[C@H]3O)[C@@H](O)[C@H]12	40881078	XUTVRCGEUDNRBV-XFKURJONSA-N	264.321	1.182	30	1	CDEF	
N#Cc1cccc(-c2nc3[nH]c(=S)[nH]c(=O)n3n2)c1	96282959	CLWXMHATFVFYDB-UHFFFAOYSA-N	270.277	1.014	30	1	CDEF	
CC1=CC(=O)[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)O	238782223	YWSZVSDSUVFLLF-CUDWNRDVSA-N	264.321	1.470	30	1	CDEF	
C[C@@H]1C(=O)CC[C@@H]1Cc1nc2nc(C#N)c(C#N)nc2[nH]1	587964116	YSGRPIFXORSDIG-JGVFFNPUSA-N	280.291	1.254	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(CN(C)C(C)=CC1=O)[C@@H](C2)C3=O	587438826	RJHWVBYTOAYJQJ-SJCJKPOMSA-N	299.326	1.600	30	1	CDEF	
CC1=C2C(=O)[C@@H]3[C@](C)(O)[C@H]4C[C@H]4[C@@]3(C)C[C@H]2OC1=O	1772577980	ITPWXQBLHNMTMF-ISPBECMOSA-N	262.305	1.224	30	1	CDEF	
O=C(CCc1ccccc1)N(O)CCCP(=O)(O)O	13644170	CUCPAPGJCRUQKA-UHFFFAOYSA-N	287.252	1.405	30	1	CDEF	
COC1=CC(=O)[C@H]2[C@H]3COc4ccccc4[C@H]3[C@H]2C1=O	102932669	YTIXKXBJSQXELS-PSQHIMEXSA-N	270.284	1.707	30	1	CDEF	
CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@H]3O[C@@H]3CCN21	2356593775	WGALLPIJABPILU-IFTGGNMHSA-N	291.391	1.235	30	1	CDEF	
CC(=O)CSc1nc(NN)c2c(c1C#N)CCCC2	66066657	SSIMYHFSDNPVOK-UHFFFAOYSA-N	276.365	1.799	30	1	CDEF	
O=C(O)CC[C@H](/N=C/c1c[nH]c2ccccc12)C(=O)O	40973729	DOXULYNRJBLVIJ-WIJRQFRKSA-N	274.276	1.905	30	1	CDEF	
N#Cc1c(-c2ccco2)nc(S)nc1N1CCOCC1	96910383	VYGRDYUATGUHGI-UHFFFAOYSA-N	288.332	1.734	30	1	CDEF	
O=C(O)CC(=O)N[C@@H](CS)Cc1ccccc1	5138995	REPVVNYZORKKPQ-SNVBAGLBSA-N	253.323	1.118	30	1	CDEF	in-vivo
C[C@]1(C=O)C(=O)CC[C@@]2(C)[C@H]3CC(=O)O[C@H]3CC[C@@H]12	17193134	HCWZQNNOOOZJLI-VOAKKNSGSA-N	264.321	1.903	30	1	CDEF	
C=C1C(=O)OC[C@H]2C(C(=O)O)=C[C@H]3[C@@H](C)C(C)=C[C@@]123	169355116	CRWVSJINJPKGIZ-REXDEQPNSA-N	260.289	1.939	30	1	CDEF	
CC#CC#C/C=C1/O[C@]2(CC[C@@H](OC(C)=O)CO2)[C@@H]2O[C@H]12	1658906	ZDCLDOZKWHHBMR-SUZLMLJBSA-N	288.299	1.133	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC=C(C)[C@@H](O)C[C@H]12	2356329424	DSLLZKBJCZBPHU-OKWIKPQFSA-N	264.321	1.733	30	1	CDEF	
C[N+](C)(C)C/C(O)=N/S(=O)(=O)c1ccccc1	27874556	ZZNXGPIEHTUVPR-UHFFFAOYSA-O	257.335	1.038	30	1	CDEF	
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1ccccc1	31905017	BNKLTFHOSGNCPM-BNWIPASCSA-N	253.261	1.621	30	1	CDEF	
COc1cc([C@@]23C=CC(=O)C[C@@H]2N(C)CC3)ccc1O	86036398	GMYQJZLGEOESJO-HOTGVXAUSA-N	273.332	1.872	30	1	CDEF	
CC1=CC(=O)[C@]2(CN1)CC(=O)c1cc(C)cc(N)c1O2	587401967	UHPQRHRPKAOVFD-OAHLLOKOSA-N	272.304	1.357	30	1	CDEF	
NC(=O)C[n+]1ccc2ccnc3c2c1-c1ccccc1-3	1772613267	OLDPJBVBRIIDJC-UHFFFAOYSA-O	262.292	1.655	30	1	CDEF	
C[C@H]1CCCC[C@H]2C(=O)C=C[C@H](O)[C@@H]2CC(=O)O1	14852764	WTQWDNIIFGEBSZ-WGBDABJCSA-N	252.310	1.614	30	1	CDEF	in-vitro
COC(=O)c1ccccc1C#CCCCOS(C)(=O)=O	1638816	SSJDDZFPOKBJIG-UHFFFAOYSA-N	296.344	1.581	30	1	CDEF	
C#C[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1	1640720	LBPIXGJWUMHEPZ-NVXWUHKLSA-N	285.343	1.145	30	1	CDEF	
COC1=CC(=O)/C(=C2\NNC(C)=C2c2cscn2)C=C1	104027421	DNXJKDLMJRKLBJ-UVTDQMKNSA-N	287.344	1.905	30	3	CDEF	
CC1=C(N2CC2)C(=O)c2[nH]c3c(c2C1=O)CCC3=O	27524172	JSNMHIJIQZVMGI-UHFFFAOYSA-N	256.261	1.112	30	1	CDEF	
CC(=C/C(=O)O)/C=C/[C@@]1(O)C(CO)=CC(=O)CC1(C)C	28900100	ZGHRCSAIMSBFLK-IQSISOBESA-N	280.320	1.222	30	1	CDEF	in-vitro
C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)C(C)=C[C@H](O)[C@@H]12	2356596661	PLSWZURZSMWKSD-BFHYXJOUSA-N	262.305	1.701	30	1	CDEF	
CO/N=C/c1c(N)ncnc1Oc1ccc(O)cc1	72176287	MSKXHWJAZYBXPA-OMCISZLKSA-N	260.253	1.537	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@]1(O)CC=C(C)[C@H]21	33903174	ZDBHCMLPJQZVAX-IHWVXMPCSA-N	262.305	1.102	30	1	CDEF	
Cc1oc(-c2cccc(F)c2)nc1C(=O)N=C(N)N	40836312	RADVTHXOYIJINK-UHFFFAOYSA-N	262.244	1.203	30	1	CDEF	
CN1[C@H]2CC(OC(=O)c3c[nH]c4ccccc34)C[C@@H]1[C@@H]1O[C@H]12	194929177	NVYPANNIKFKQTB-QOYWKHHESA-N	298.342	1.937	30	1	CDEF	
CN1CCN(c2cc(-c3ccc(C#N)cc3)cc(N)n2)CC1	40954096	QCGNMMYADUBMGC-UHFFFAOYSA-N	293.374	1.954	30	1	CDEF	
CNc1nc(Cl)nc(NC2(C#N)CCCC2)n1	96924115	BYZJETGAXYFYFP-UHFFFAOYSA-N	252.709	1.815	30	1	CDEF	
O=C1C[C@@H]2[C@@H](C=C[C@H](O)[C@H]2C(=O)/C=C/c2ccccc2)O1	238759157	ORIGEOXWTMPZQD-WGYWZJKCSA-N	284.311	1.748	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@H](OC)C3=C[C@@H](OC3=O)[C@H]12	523041668	CZCWUTMULHZVOE-XSUUGSIKSA-N	290.315	1.691	30	1	CDEF	biogenic
C[C@@H](C#N)[C@@]1(C)N[C@H](C(=O)O)Cc2cc(F)ccc21	962917291	FTOWYNUNQFDPRK-ORUWWINDSA-N	262.284	1.799	30	1	CDEF	
N#Cc1c(N)nc2[nH]nc(N)c2c1-c1ccccc1	5974722	CLVVBNMTYMKNAP-UHFFFAOYSA-N	250.265	1.661	30	1	CDEF	
CC[C@@H](C)[C@@H](/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O	8680430	DIEXOJXCUSCRFH-DZXQEHLJSA-N	285.296	1.636	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3CC[C@@](C)(C[C@H](O)[C@H]12)O3	2356330716	UNFXEPQRIHJERL-XNIAFVBGSA-N	266.337	1.813	30	1	CDEF	
C[C@@H](S)C(=O)N1[C@@H](C(=O)O)C(C)(C)SC1(C)C	27878164	UETZGWCYUYXDHY-RQJHMYQMSA-N	277.411	1.848	30	1	CDEF	
COc1ccc(C(=O)/C(=N/O)SCCN(C)C)cc1	29411612	STJGFXSVTFZXIG-YPKPFQOOSA-N	282.365	1.960	30	1	CDEF	
CC(C)[C@H]1[C@H](O)C[C@]2(C)O[C@@H]2CC[C@@]2(C)O[C@@H]2[C@@H]1O	238752824	IAWJLDMWZYCWSG-XMUPMEPVSA-N	270.369	1.479	30	1	CDEF	
C=C(C)CO[C@H]1Cc2cc3c(O)nc(O)nc3nc21	587561580	RSXHDSICSUEUHD-VIFPVBQESA-N	259.265	1.626	30	1	CDEF	
COC1=C(OC)C(=O)C(C(=O)C=Cc2ccccc2)C1=O	2356405050	FKHHPTUDGBEHEL-UHFFFAOYSA-N	286.283	1.541	30	1	CDEF	
CCC(=O)O[C@]1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	8860650	HTXITPJNLDKYSV-MRXNPFEDSA-N	288.299	1.985	30	3	CDEF	
CC1(C)CC(=O)C([N+](=O)[O-])=C(NCCCC(=O)O)C1	103821582	KEJCSELVMYYVCD-UHFFFAOYSA-N	270.285	1.318	30	3	CDEF	
O=C1C=CC=C/C1=C1/NNC=C1C(=O)c1ccc(F)cc1	104030393	HHXICAFWDWEINF-QINSGFPZSA-N	282.274	1.949	30	3	CDEF	
COC1=C(C(C)=O)C(=O)[C@](C)(C=CC=C[C@@H](C)O)O1	2356431531	VDFINAVPDXADRJ-OTYXRUKQSA-N	266.293	1.285	30	1	CDEF	
CCCC[C@@H](O)C#C[C@H](O)C=CCCCC(=O)O	2356615148	WSAOFJBMEVAKDJ-CHWSQXEVSA-N	254.326	1.713	30	1	CDEF	
C[C@H](CS)C(=O)N1C(=O)[C@H]2CCCC[C@H]2[C@H]1C(=O)O	28096373	SZZIPICGSZDZRE-IMSYWVGJSA-N	285.365	1.181	30	1	CDEF	
COc1cc2c(c(O)c1O)C(=O)C(O)=C(C)C2=O	73166832	QKGGSHTZFXRNNF-UHFFFAOYSA-N	250.206	1.317	30	1	CDEF	
C=C[C@]12CC[C@H]3C(=C)C(=O)O[C@@H]3[C@H]1C(=C)C(=O)OC2	135870638	NAIPSDLJLKUCLB-OZTPJHRESA-N	260.289	1.780	30	1	CDEF	
NC(N)=NC(=O)Nc1cc(F)c(Cl)c(Cl)c1	45188194	VFFXCOXGJRMGFK-UHFFFAOYSA-N	265.075	1.938	30	1	CDEF	
CC(C)[C@H]1CC[C@]2(C)[C@@H]3[C@H]1[C@@H]([C@H](O)[C@@H]3O)[C@@]21CO1	146752032	VHMNAPBFMHCKLZ-JUIPADMUSA-N	252.354	1.425	30	1	CDEF	
N#Cc1cccc(NC(=O)c2nc(C#N)cs2)n1	653795373	PDYRAMWXCOFDPT-UHFFFAOYSA-N	255.262	1.534	30	1	CDEF	
C=C(C)CO[C@@H]1Cc2cc3c(O)nc(O)nc3nc21	587561579	RSXHDSICSUEUHD-SECBINFHSA-N	259.265	1.626	30	1	CDEF	
CO[C@]12OC(=O)C(C)=C1C[C@]1(C)[C@H](C)C=CC(=O)[C@H]1[C@H]2O	2356334126	ABSXDWFODAHSAT-DPWNBFLSSA-N	292.331	1.365	30	1	CDEF	
CC1(C)CC2=C(C(=O)O[C@@H]3CC(=O)C(C)(C)[C@@H]23)C1=O	2356382382	YPJVNNBPZVIFLM-KCJUWKMLSA-N	262.305	1.823	30	1	CDEF	
CC#CC#CC#CC#CC=C[C@H](O)COC(C)(C)C	2356462984	LOKWUWRKBRCVCW-INIZCTEOSA-N	254.329	1.752	30	1	CDEF	
Oc1cc(O)c(O)c(C[C@@H]2O[C@H]2c2ccc(O)c(O)c2)c1	2356475259	UUHQJPXVSOKZTJ-ZFWWWQNUSA-N	290.271	1.897	30	1	CDEF	
O=[S@]1NC(Cc2cc3cc(F)ccc3o2)=NO1	34371884	AHRWVPKIPIXTAM-KRWDZBQOSA-N	254.242	1.626	30	1	CDEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2c[nH]c(=N)[nH]c-2n1	587190983	LZYBTEGGMVUALJ-QMMMGPOBSA-N	280.291	1.729	30	1	CDEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1ccccn1)C2	13474729	SHBYTXVPVDGJML-RIVUKREYSA-N	294.362	1.493	30	1	CDEF	
C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CO)C=C1C	2356319143	GNCUAKVSRXKUKH-RRFJBIMHSA-N	263.381	1.973	30	1	CDEF	
CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\[C@H]1CCCCO1	100756694	QELNLJDFEQOTNK-ZCGBHPJYSA-N	291.347	1.911	30	1	CDEF	
C=C1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3[C@@H](C)C(C)=C[C@]132	105241612	CRWVSJINJPKGIZ-GCWKKWNKSA-N	260.289	1.939	30	1	CDEF	
Cc1ccccc1[C@H]1O[C@@H]1S(=O)(=O)N1CCOCC1	26295037	PCJDOHSCMMAEFE-CHWSQXEVSA-N	283.349	1.054	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@]1(O)C=CC(=O)[C@@]21C	26489607	LLQCRTZROWMVOL-DYDIJXKYSA-N	262.305	1.390	30	1	CDEF	biogenic
CCCCCCCCO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1	44404331	YZTAWEJTVSMTRO-MQYQWHSLSA-N	276.373	1.193	30	1	CDEF	
CCCCCCCC[C@H](O)C[C@H](O)[C@@H](O)C(=O)OC	238766000	LPKQGWADLRMPAX-RWMBFGLXSA-N	276.373	1.383	30	1	CDEF	
C/C(=N\NC(N)=S)C1[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]2C[C@H]4[C@@H]3[C@@H]12	261073331	ALFWJIDUOABPHT-RHUGCHCMSA-N	261.394	1.590	30	3	CDEF	
C[S@+](N)(=O)c1ccc2ccc3nc(C(=O)O)cn3c2c1	377836282	ZEJHFZFRKUVSMZ-FQEVSTJZSA-O	290.324	1.548	30	1	CDEF	
N#Cc1nc2nc(-c3ncccc3Cl)[nH]c2nc1C#N	587065503	SDOUIOWJWTXMIF-UHFFFAOYSA-N	281.666	1.812	30	1	CDEF	
C=CCc1cccc2nc(-c3c[nH]c(=N)nc3O)[nH]c12	587254255	XXPZYSBXJNQUSK-UHFFFAOYSA-N	267.292	1.867	30	1	CDEF	
CCc1c(-c2cccnc2)[nH]c2c(C#N)cnn2c1=O	1857546392	XPJYGWNDUAKYRP-UHFFFAOYSA-N	265.276	1.519	30	1	CDEF	
O=C(O)c1ccc2[nH]cc(/C(O)=C/C(=O)c3nn[nH]n3)c2c1	100869181	BCKDFMNEPMBPAQ-WMZJFQQLSA-N	299.246	1.161	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(CO)=C/CC[C@@]1(C)O[C@@H]21	111958232	BAURYGOYSLZFPX-NDEJYMQJSA-N	264.321	1.734	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)CC[C@@H](O)C(=C)[C@H](O)C[C@@H]12	2356525274	MCRUNOVHQUDYQM-DGAVXFQQSA-N	264.321	1.492	30	1	CDEF	
C=C1[C@H](O)[C@@H]2C(=CC[C@@H]3[C@H](C)C[C@H](O)[C@@H]23)[C@@]1(C)O	2356650735	PYQVJGJRCRIBAC-QYCKTXPGSA-N	250.338	1.248	30	1	CDEF	
CC(=O)CC[C@H]1[C@@H](C2=C(C)C(=O)CC2=O)OC(=O)[C@@H]1C	2356651458	OEIXSGHSUKFZJN-PWZJLYFZSA-N	278.304	1.392	30	1	CDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)NC1Cc2ccccc2C1	35275048	BFRPSBATVVQKHH-CQSZACIVSA-N	290.363	1.438	30	1	CDEF	
C[C@H]1OC(=O)C=C2C3=C(OC(C)(C)CC3)C(=O)C(=O)[C@H]21	80118837	AAFKZINCWOVPRV-HQJQHLMTSA-N	276.288	1.469	30	1	CDEF	
C[C@@]1(O)C=C[C@@](C)([C@]2(C)CC(=O)C=C2CO)CC1	85638761	MKMOUQVTTUPKSO-RBSFLKMASA-N	250.338	1.992	30	1	CDEF	in-man
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(=C)C[C@@H](O)[C@H]1O	238741988	DKZMHZRIGIRHOS-MYMCGMNMSA-N	264.321	1.182	30	1	CDEF	biogenic
N#Cc1nc2nc(-c3occ4c3CCC4)[nH]c2nc1C#N	586905134	HICNQTDGPYDDSY-UHFFFAOYSA-N	276.259	1.845	30	1	CDEF	
COc1ccc(CN2C(=O)CC(=O)C=C2C)cc1OC	957725129	AGYARKKZMLDPIB-UHFFFAOYSA-N	275.304	1.909	30	1	CDEF	
CC1=C2[C@H](O)[C@H]([C@H](C)CO)CC[C@]2(C)C=CC1=O	1772643475	XWFDCFJODXLSEJ-VNLRXTSXSA-N	250.338	1.847	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@@H](O)[C@@H]12	13326042	LLUKLZVIROBDGI-FMKGYKFTSA-N	260.289	1.311	30	1	CDEF	
C=C(C(=O)O)[C@H](CCCCCC(=O)OC)C(=O)OC	14616868	UYOJPIPBTQKANX-JTQLQIEISA-N	272.297	1.540	30	1	CDEF	in-vitro
COc1cccc2c1CO[C@@H]2C[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1C	169640389	SSAMALNYLVNQLL-GNWSSZPXSA-N	280.320	1.166	30	1	CDEF	
CC#CC#CC#C/C=C/[C@@H]1CCCO[C@H]1OC(C)=O	208053708	NURYUQXBYDVVSK-GLCAFCFESA-N	256.301	1.889	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CC[C@@H](C)[C@@]3(O)C[C@H]12	1857602766	VJHMBPAKWGACHZ-HTAWPIEGSA-N	266.337	1.406	30	1	CDEF	
Cn1c(/C(O)=C/C(=O)C(=O)O)cc2cc3c(cc21)OCO3	101021103	INWHRXUXJPMAGH-YHYXMXQVSA-N	289.243	1.460	30	1	CDEF	
NS(=O)(=O)c1ccc(/C=N/c2ccc(O)cc2)cc1	29132011	JIUBJFJXEOSCTQ-OQLLNIDSSA-N	276.317	1.790	30	1	CDEF	
CN[C@@H](CCB1O[C@@]2(C)CC[C@@H]3C[C@@]2(O1)C3(C)C)C(=O)O	170026992	KLORSTVMFRCKIG-FDRIWYBQSA-N	295.188	1.922	30	1	CDEF	
CC#CC#CC#CC=C[C@H]1CCCO[C@@H]1OC(C)=O	2356611188	NURYUQXBYDVVSK-JKSUJKDBSA-N	256.301	1.889	30	1	CDEF	
COC(=O)C1=C(C)O[C@](C)(C=CCC[C@@H](C)O)C1=O	2356618318	MZNXCQWXVAGCJY-YMTOWFKASA-N	268.309	1.509	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)CC[C@@H]12	238733592	VRHFGDDYTIJYIX-VUJGLXIWSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
CC(=O)[C@@H]1C=C[C@](C)(C(=O)O)[C@@H]2C=C(C)C(=O)[C@@](C)(O)[C@H]12	254079357	SZCUGOVPHAWYHH-GNZOJXKOSA-N	292.331	1.365	30	3	CDEF	
CO/N=C(\c1ccccc1)n1c(C)cc(O)nc1=O	1857770528	GMQPDGAWQVDCTI-NTCAYCPXSA-N	259.265	1.114	30	1	CDEF	
CC(C)SC[C@H](OC(=O)[C@H](C)CS)C(=O)O	1555148	OEOLMTMGVRNVJL-SFYZADRCSA-N	266.384	1.690	30	1	CDEF	
O=C(CCCCCCC(=O)NC1CCCC1)NO	103233000	PRACZKROELLVMQ-UHFFFAOYSA-N	256.346	1.891	30	1	CDEF	
C[C@@H]1CC[C@]23[C@@H]1CC[C@]2(C)[C@H](O)[C@@]1(C(=O)O)O[C@@]31C	2356388964	AJRFRMJHSPMFIE-YSSGFTCESA-N	266.337	1.806	30	1	CDEF	
C=CCOc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1	27216665	KPKCWPGVULBBCG-VHSXEESVSA-N	276.296	1.061	30	1	CDEF	
CCCOc1nc(C[C@]23CCCC[C@H]2O3)cc(=O)n1C	27522986	DZIJNQSZEMAROJ-IUODEOHRSA-N	278.352	1.823	30	1	CDEF	
C/C=C/C(=O)C1=C(OC)O[C@@](C)(/C=C/C=C/[C@@H](C)O)C1=O	44360013	SDJFAZYNJXZUJT-YWQNJCSNSA-N	292.331	1.841	30	1	CDEF	in-vivo
CN1C(=O)CN/C1=N\C(=O)Nc1cccc(Cl)c1	84614986	LUOMULXJQRIOLG-UHFFFAOYSA-N	266.688	1.290	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]13OC(=O)C[C@H]1[C@@]23C	254239067	XCWJSHURQAZVSN-KGEFTFBZSA-N	262.305	1.836	30	1	CDEF	
CC1=CC[C@@]23O[C@@](C(C)(C)O)(C[C@]12O)C(=O)C=C3C	299815414	JAFPUBAHPUVGPL-KKUMJFAQSA-N	264.321	1.265	30	1	CDEF	
COc1cccc(Cc2nc3nc(C#N)c(C#N)nc3[nH]2)c1	587931162	MIZLPSZEDIGPCV-UHFFFAOYSA-N	290.286	1.696	30	1	CDEF	
C=CC[C@@H]1NS(=O)(=O)OC[C@@H]1Cc1ccccc1	12466302	SAKNGEBUOGYFFY-STQMWFEESA-N	267.350	1.655	30	3	CDEF	
C=C(C(=O)O)[C@H](/C=C1\C(=O)C=C[C@@]1(C)O)CCC(C)=O	13307315	ARZDSTJTDVJYCF-DHMFGZFHSA-N	278.304	1.429	30	1	CDEF	endogenous,in-man
Oc1ccc2[nH]cc(/C=N/NC3=NCCS3)c2c1	13741848	ITQHWCCEXHZYAU-VIZOYTHASA-N	260.322	1.900	30	1	CDEF	
C=CCCCCC(=O)N1C[C@H](NC(=O)CCC=C)C1=O	169325305	ZZZQVRYVOOHNFR-LBPRGKRZSA-N	278.352	1.553	30	1	CDEF	
O=C(O)CN1C(=O)[C@H](CS)CCc2ccccc21	5139033	POKJPDPLOMMJRU-JTQLQIEISA-N	265.334	1.596	30	1	CDEF	
COC1=CC(=O)C([C@H]2COc3cc(O)ccc3C2)=CC1=O	100396422	PDAKXMIQFUHWQC-SNVBAGLBSA-N	286.283	1.552	30	1	CDEF	
CCCCCCCCOC1=C(O)O[C@H]([C@H](O)CO)C1=O	100820158	HCTMXPDOQOKEOX-ZYHUDNBSSA-N	288.340	1.412	30	1	CDEF	
C=C1[C@@H](O)C[C@@H](C(=C)C)CCC(=C)[C@H](O)C[C@@H]1O	2356439372	OLVCNACAKVBEBV-XGUBFFRZSA-N	252.354	1.948	30	1	CDEF	
COC(=O)/N=C1/NC[C@@H](c2ccc(Cl)cc2)N1	27720373	KPLTVMAZMSYGGH-VIFPVBQESA-N	253.689	1.696	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]34O[C@H]3CC[C@H](C)[C@@]4(C)C[C@]12O	49784927	MTWJZPQSLLTADW-CVMXMQRSSA-N	264.321	1.567	30	1	CDEF	
Cc1cc(C#Cc2nc3cc[nH]c(=N)c3[nH]2)ccc1[N+](=O)[O-]	587261723	HFTFBUGFBCTSOH-UHFFFAOYSA-N	293.286	1.987	30	1	CDEF	
N#Cc1cc2nc(C[S@](=O)CC3CC3)[nH]c2cc1C#N	586958975	KOQADNCLWDIJCO-HXUWFJFHSA-N	284.344	1.965	30	1	CDEF	
COC(=O)CCCc1ccc(/C(C)=N/NC(N)=S)cc1	1857633706	CYPSWGZDHGLHQI-MHWRWJLKSA-N	293.392	1.740	30	1	CDEF	
N#Cc1ccncc1-c1cnc2c(c1)CCN2C(N)=O	1772637618	OEDFXKWAQOEODA-UHFFFAOYSA-N	265.276	1.456	30	1	CDEF	
CN(N/C=C1\C=C([N+](=O)[O-])C=CC1=O)c1ccccc1	13130142	WMQLGWQJXDSTMA-ZHACJKMWSA-N	271.276	1.811	30	3	CDEF	
O=C1C=C2C[C@@]3(O)CCc4c(ccc(O)c4O)C3=C2CC1=O	169687808	RYWYMGOCCUUMCP-KRWDZBQOSA-N	298.294	1.401	30	1	CDEF	
O=C(CCCC[C@H](O)C(=O)Nc1ccccc1)NO	28956942	BGVAMQBUGHAFGU-NSHDSACASA-N	266.297	1.052	30	1	CDEF	
C/C(=N/NC(=S)N1C[C@@H](C)O[C@H](C)C1)c1ccccn1	135949869	RWDZMWWQVLVBPD-MQMXVKAKSA-N	292.408	1.789	30	1	CDEF	
C=C(CN[C@@H]1C[C@@H](C(C)(C)C)CC[C@@H]1O)S(C)(=O)=O	40786372	QWDXOTHEEBDYFS-XQQFMLRXSA-N	289.441	1.710	30	1	CDEF	
C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]2(O)CO	238775856	PBXKFMXJVNEHCU-MRWSCNBVSA-N	266.337	1.264	30	1	CDEF	
CCC/C=C/[C@H]1C=CC(=O)[C@H](O)[C@H]1C(=O)[C@H](C)O	1857617691	IEIDOBRKKCUFLS-GNAKJPSNSA-N	252.310	1.025	30	1	CDEF	
Cc1nc(N2Cc3cccc(C(=O)NO)c3C2)[nH]c1C	1857751414	APXXOQCOOOYNJR-UHFFFAOYSA-N	272.308	1.666	30	1	CDEF	
CN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2	3949156	GKLTVBXZEHYZKR-OEXLFXSVSA-N	261.369	1.512	30	1	CDEF	
COc1cc(-c2ccccn2)nc(C#N)c1[S@](C)=O	4634674	CEEFKOCHZZDNPV-LJQANCHMSA-N	273.317	1.761	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@@H]3[C@](C)(CC[C@H]12)C(=O)C[C@@H]1O[C@]13C	2356514221	AWOKZHPIYYRPJI-MNFJMAJKSA-N	264.321	1.711	30	1	CDEF	
C[C@@]12C=CC[C@]3(C)C(=O)O[C@@H]([C@@H]4O[C@]45COC(=O)C=C15)[C@H]23	2356723756	SSBCRFWUKNDCSZ-DHUIQQBUSA-N	288.299	1.135	30	1	CDEF	
CC(=O)N1Cc2cnnn2-c2ccccc2[C@]1(C)C#N	61943126	NKSRLDJRWJZBAB-AWEZNQCLSA-N	267.292	1.368	30	3	CDEF	
CC1=C[C@@]23O[C@@H]4CC[C@@](C)([C@]4(CO)O2)[C@@]3(C)CC1=O	34827290	KTGHJWMKLMSJIQ-KJWHEZOQSA-N	264.321	1.568	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)[C@@H](O)C[C@@H]12	139922396	QKQGXZIVYKJKBQ-RASOWBLLSA-N	264.321	1.494	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(O)[C@@H]4O[C@@H]4C[C@H](C)[C@@]3(C)C[C@H]12	238736907	CRWHZLPZSNOMFB-RXURUABNSA-N	264.321	1.423	30	1	CDEF	
O=C(NO)[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1	13777231	WKIMWNKNDQXNCK-HNNXBMFYSA-N	298.342	1.667	30	1	CDEF	in-vivo
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](O)[C@@H]3[C@@H](OC(C)=O)[C@H]12	2356438708	PQVLWVOSCRPJHS-IYZLNZAVSA-N	294.347	1.443	30	1	CDEF	
C=C1CO[C@H](O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@@]23CO3)C1(C)C	238773178	JNVXLNKDKMRJCN-IROTVPAZSA-N	250.338	1.959	30	1	CDEF	
CNc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1	96285211	BZVIIPOKCSDKTI-PSASIEDQSA-N	284.323	1.464	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H](O)CCC(=C)[C@@]21O	13486661	CFUWPZZLCJXNSQ-JQPXUNLUSA-N	264.321	1.326	30	1	CDEF	in-man
CCC1([C@H](N)C(=O)N2[C@@H](C#N)C[C@H]3C[C@H]32)CCOCC1	169350003	ZFGNDIADBBNULH-UMSGYPCISA-N	277.368	1.033	30	1	CDEF	
C=CCNC(=O)[C@@H]1CC(=O)N(C2CCCCCC2)C1	4687171	JFDFECXQURRLOV-GFCCVEGCSA-N	264.369	1.860	30	1	CDEF	
N#Cc1ccc(-c2nnnn2-c2ccc3c(c2)OCO3)cc1	4985574	WLCCWZJWUPNPQQ-UHFFFAOYSA-N	291.270	1.930	30	3	CDEF	
Cn1cc[n+](COC/C=C/C(C)(C)C)c1/C=N/O	27560317	UUFKGOHHOOXTQR-AATRIKPKSA-O	252.338	1.697	30	1	CDEF	
CC(=CC[C@]12O[C@H]1[C@@H](O)C(C)=CC2=O)CCC(=O)O	2356507367	SFHMKUALUHIBHB-MELADBBJSA-N	266.293	1.215	30	1	CDEF	
CC1(C)C[C@H](O)C[C@@]2(C)[C@@H](CO)[C@@]3(CC[C@H]12)CO3	2356635402	YQPIUTNSNHPICW-PGKPSXLWSA-N	254.370	1.961	30	1	CDEF	
COCCN/C(=N\O)c1cccnc1OCC(C)C	72181337	CMFHSASOQVZLDP-UHFFFAOYSA-N	267.329	1.488	30	1	CDEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@](C)(O)[C@@H]2O[C@H]12	257659555	YFDIAFVTFRYMNI-DVWJDDTRSA-N	268.353	1.447	30	1	CDEF	endogenous,in-man
CN1CCc2cnn(C)c2[C@@]1(C=O)c1ccccc1	963954177	HDMZYFVBWPEECX-OAHLLOKOSA-N	255.321	1.351	30	1	CDEF	
C#CCN(C)c1[nH]c(=N)c(C#N)c(-c2ccccc2)c1C#N	1857590959	MUSHONJLGXUNQF-UHFFFAOYSA-N	287.326	1.974	30	1	CDEF	
CC(=O)OCc1cc(=O)n2c([nH]c3ccccc32)c1C#N	102950780	GJJIVDHXMASVGX-UHFFFAOYSA-N	281.271	1.716	30	1	CDEF	
CSc1nc(C(C)(C)C)nc(OCC(=O)O)c1C#N	26731281	UBXZOPQJUMQPSC-UHFFFAOYSA-N	281.337	1.831	30	1	CDEF	
CC#CC#CC#CC=C[C@@H]1O[C@@H]1CCCOC(C)=O	2356436493	NHOSDOUZJCLEJD-JKSUJKDBSA-N	256.301	1.683	30	1	CDEF	
CCCC[C@]1(C)C=CC(=C2C(=O)OC(=CC(=O)O)C2=O)O1	2356498246	NPKYNQPMKHIDCY-OAHLLOKOSA-N	292.287	1.870	30	1	CDEF	
CCOc1ncnc2c1c(C#N)cn2COCCOC	27093200	UXZLSPPCWAREJH-UHFFFAOYSA-N	276.296	1.322	30	1	CDEF	
C=C(C)C#CC1=C[C@H](O)[C@@H]2O[C@@]2(CC=C(C)C)[C@H]1O	2356688264	UAAPCPSYCUMTPM-VGWMRTNUSA-N	260.333	1.722	30	1	CDEF	
CCCCCC[C@H](O)[C@@H]1C[C@H](O)C2=C(CC[C@@H](O)C2=O)O1	2356863147	VDWUDWIMDQFXBP-OPDFLTKYSA-N	298.379	1.445	30	1	CDEF	
COC1=C(C(C)=O)C(=O)[C@](C)(/C=C/C=C/[C@H](C)O)O1	33955620	VDFINAVPDXADRJ-RLTZDAKDSA-N	266.293	1.285	30	1	CDEF	
Cc1csc2nc(-c3cccnc3)c(/C=N/N=C(N)N)n12	35086136	BRAHZCVXQBSCAL-UBKPWBPPSA-N	299.363	1.374	30	1	CDEF	
C=CCCCCC/C=C/[C@H](O)C#CC#C[C@@H](O)[C@H](C)O	40828532	BEZRAMBFCSSHHE-MTQUPGJJSA-N	276.376	1.789	30	1	CDEF	
C=C(C)[C@H](O)Cc1cc(C(=O)OC)cc(O)c1O	40424794	KVDSAANFJMQAKH-SNVBAGLBSA-N	252.266	1.364	30	1	CDEF	
CN1CCN(CC#C[C@@](C)(O)[C@H]2C[C@@H]3C=C[C@@H]2C3)CC1	135769465	NMRATWUQSMHHTO-WCXIOVBPSA-N	274.408	1.200	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3CC/C(C)=C/[C@H](O)[C@@H]12	238773349	WMVRNUCMFRNMFV-JGHPKWLMSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@@H](O)/C(C)=C/[C@H](O)[C@H]12	238754687	OFUAVIXDDSZNME-RMLWRZIZSA-N	264.321	1.492	30	1	CDEF	
CCCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	253859815	LKPDQDJZDVIQEG-XPABHHOTSA-N	273.417	1.428	30	1	CDEF	
O=C(CCCC(=O)NCc1ccc2ccccc2n1)NO	473090253	NOUDKNZTONCAOO-UHFFFAOYSA-N	287.319	1.527	30	1	CDEF	
N#Cc1cccc(NC(=O)CCCP(=O)(O)O)c1	96907968	CMNJUUFHXITLGT-UHFFFAOYSA-N	268.209	1.455	30	1	CDEF	
Cc1oc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1[N+](=O)[O-]	587269262	URFYQIDMGGQNOH-UHFFFAOYSA-N	295.218	1.524	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@H](O)CC/C(C)=C\[C@@H](O)[C@H]12	13323563	KNEQPJSDSYNUHP-DMUPXEPWSA-N	264.321	1.492	30	1	CDEF	in-man
NC(N)=N/N=C1\C[C@H](c2ccccc2)Cc2ncccc21	13474663	UJAKLJVRSKYFCL-FTRNENOISA-N	279.347	1.789	30	1	CDEF	
CC1=C[C@@H]2[C@H]([C@H](C)CO)CC[C@](C)(O)[C@@H]2CC1=O	2356323234	AUAYNTTZEATGKB-OKWIKPQFSA-N	252.354	1.927	30	1	CDEF	
CC[C@@H](OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C	27558662	LZTBEXKKRYCYCO-LLVKDONJSA-O	254.354	1.920	30	1	CDEF	
CC#CC#CC#CC=C[C@@H]1O[C@H]1CCCOC(C)=O	2356436491	NHOSDOUZJCLEJD-HOTGVXAUSA-N	256.301	1.683	30	1	CDEF	
C=C1[C@H](CO)[C@@H]2[C@H](CO)[C@]1(CO)CC[C@@H]2C(C)C	2356470541	FEEAESAOPLNJIX-FQKPHLNHSA-N	254.370	1.434	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)C=C(C)C[C@H](O)[C@H]12	2356597370	DUDNGOIZUFKVBJ-RQJABVFESA-N	264.321	1.492	30	1	CDEF	
C=C1C[C@H](O)C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@@H]3C[C@H]12	2356710283	XOUYHRFAEOZZQI-YYQHBFALSA-N	266.337	1.406	30	1	CDEF	
N#Cc1ccccc1C(=O)OCc1csc(N)n1	82157435	DZAPVDNNWPQNLI-UHFFFAOYSA-N	259.290	1.954	30	1	CDEF	
COC(=O)C1=C(C)O[C@@](C)(/C=C/CC[C@H](C)O)C1=O	238773729	MZNXCQWXVAGCJY-LAQTXOASSA-N	268.309	1.509	30	1	CDEF	
N#Cc1cccc(C[C@@H](NC(=O)c2ccoc2)C(=O)O)c1	621431367	SSUBGOZMZHGFNK-CYBMUJFWSA-N	284.271	1.577	30	1	CDEF	
CCOC(=O)[C@@H](CCc1ccccc1)C(=O)NO	13777223	MXTBHPDVCDUGQL-NSHDSACASA-N	251.282	1.304	30	1	CDEF	
O=C(NO)c1cnc(NC23CC4CC(CC(C4)C2)C3)nc1	166169414	KUKHDRUNPIWSKM-UHFFFAOYSA-N	288.351	1.976	30	1	CDEF	
CNC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1[N+](=O)[O-]	1536656	QOYSEPPKGYBLOV-LDYMZIIASA-N	297.698	1.157	30	1	CDEF	
C[C@@H]1CCCC[C@@H](O)[C@H]2C[C@@H](O1)C1=C(O2)[C@H](O)CCC1=O	2356432903	PIEPQYGMNJGUKR-OMRXRXQOSA-N	296.363	1.462	30	1	CDEF	
CC(=O)NCc1cccc(-c2csc(N=C(N)N)n2)c1	26995944	ICIKBTZKMTWFKJ-UHFFFAOYSA-N	289.364	1.351	30	1	CDEF	
CC=C(Cl)C1=CC(=O)[C@]23C[C@@H]2C(C)(C)O[C@@]3(O)C1=O	2356476184	CQHWXFJMBUFHLX-IIMNLJJBSA-N	282.723	1.711	30	1	CDEF	
COc1nc(C[C@]2(c3ccccc3)CO2)cc(=O)n1C	27522193	YLTYYRVQYFOZMI-OAHLLOKOSA-N	272.304	1.257	30	1	CDEF	
O=C(CCCCn1cc(Cc2ccccc2)nn1)NO	40407089	UXGZHAHUJGADPC-UHFFFAOYSA-N	274.324	1.545	30	1	CDEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@H]3[C@@H]1C5	194937160	PFBSOANQDDTNGJ-BZQXJPPWSA-N	283.327	1.406	30	1	CDEF	
C[C@@H]1C[C@H](O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	238757564	MZTXXUYQONWXTD-RRCQKJJWSA-N	278.304	1.812	30	1	CDEF	
C=C[C@@H]1CC(C)(C)[C@@H](O)/C1=C(\CO)[C@H]1COC(=O)C1	238768711	GJTQTWXAJMBHSP-HHZZSFDCSA-N	266.337	1.431	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(COC[C@@H]1C#N)O2	587386820	LGJODHIBWZVVHR-XPTSAGLGSA-N	258.277	1.451	30	1	CDEF	
N#CCCN(CCC#N)C(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2	13464443	QUUQWFYYQPVXQT-AGIUHOORSA-N	274.393	1.955	30	1	CDEF	
C=C1C(=O)C[C@H]2[C@H](C[C@@]2(C)CO)C(=C)CC[C@@H]1O	14445373	JOPKITGVIQRWBI-OSFYFWSMSA-N	250.338	1.847	30	1	CDEF	
C=C1CO[C@@H]2[C@H](C)C(=O)C[C@H]3[C@@H]2[C@@]1(O)C(=O)C[C@H]3C	2356395902	WZCAALLBFMLHLR-QZDSKOGASA-N	264.321	1.123	30	1	CDEF	
C=C1C[C@H](O)[C@H](O)[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)C[C@H]12	2356420213	SBWBWLKTRRBWNG-YZDFOLFKSA-N	268.353	1.811	30	1	CDEF	
COc1cc(C#N)cc(-n2nnc(-c3ccccn3)n2)c1	28526562	FEHFLXGOJCXYQX-UHFFFAOYSA-N	278.275	1.605	30	1	CDEF	
CC1=C[C@H](O)[C@H]([C@](C)(O)CC=CC(C)(C)O)CC1=O	2356649777	YQOUNJAHPFHRSD-OSAQELSMSA-N	268.353	1.351	30	1	CDEF	
C[C@@H]1C(=O)C=C2[C@@H]1[C@@H]1[C@H](CC[C@@]2(C)O)[C@]1(C)CO	2356795014	LQOMZJVJJRAEIR-RDZRGNNESA-N	250.338	1.537	30	1	CDEF	
CC#C[C@@H]1NC(=N)Nc2cc3[nH]c(=NC)[nH]c3cc21	1911583465	BBZKTHUVWQCRHC-QMMMGPOBSA-N	254.297	1.041	30	1	CDEF	
CC(C)=C1C(=O)O[C@@H]2C[C@@H](C)[C@]3(O)C=CC(=O)[C@@H]3C[C@H]12	40835393	QMFRSSALBDGNOE-NYIRASJQSA-N	276.332	1.781	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H](O)[C@@H]12	238770888	WMVRNUCMFRNMFV-PCBPYHSMSA-N	264.321	1.733	30	1	CDEF	
N#C[C@H]1N[C@H](CO)[C@@H]1c1ccc(C#Cc2cccnc2)cc1	95897859	CEWNZZGSWRHALT-KZNAEPCWSA-N	289.338	1.421	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)CC[C@@]3(C)O[C@]231	238754975	FKWYQLQOMUGIDI-OBRHJWQCSA-N	264.321	1.855	30	1	CDEF	
COc1cc(O)c2c(c1)[C@@H](O)[C@H]1C[C@H](C)OC=C1C2=O	1772643625	OCAHDNBHANRMSH-CVXYPUPMSA-N	276.288	1.939	30	1	CDEF	
CC(C)(C)NN/C=C1\C=C(Cl)C=C([N+](=O)[O-])C1=O	15973710	UUFWVTLWQCOMOB-VOTSOKGWSA-N	271.704	1.629	30	3	CDEF	
C=CCN1CCN(Cc2ccc(OC)cc2)C[C@@H]1CCO	169323373	NXVKBEFRBFPIMN-INIZCTEOSA-N	290.407	1.750	30	1	CDEF	
C#CCCC[C@@H](/C=C/C(=O)OCC)NC(=O)C(F)(F)F	206037242	NSQHLWVYYSPGKJ-DDXVTDLHSA-N	291.269	1.956	30	3	CDEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](O)[C@H]2CO	2356383097	AIXQTGFSNZUXLM-VNHYZAJKSA-N	250.338	1.992	30	1	CDEF	
CCCC[C@@H](NOCc1ccccc1)C(=O)NO	28647471	MTXWGHZYBWXADO-GFCCVEGCSA-N	252.314	1.772	30	1	CDEF	in-vivo
CN(C)CCCCCCC(=O)N(O)CCC(=O)O	58568512	OSICVEGFLXYBHI-UHFFFAOYSA-N	260.334	1.191	30	1	CDEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)C=C[C@@H]3[C@@H]1C5	100580018	PFBSOANQDDTNGJ-KRRMDGCSSA-N	283.327	1.406	30	1	CDEF	
CCCCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O	66251371	ZFHPRXXBOYYMCJ-VGWMRTNUSA-N	287.444	1.962	30	1	CDEF	
C=C[C@@H]1[C@H]2Cc3nc(O)ccc3[C@@]1(N(C)C)C[C@@H](CO)C2	2356521988	SVHQLWFWHJQKLR-SFDCBXKLSA-N	288.391	1.921	30	1	CDEF	
C[C@@H]1[C@H](O)C[C@]2(O)CC3=C(CC(C)(C)C3=O)[C@@]12C	2356740492	MQUPOEIKDGBILH-ZCLWBALQSA-N	250.338	1.824	30	1	CDEF	
CN(C)c1ccc(/C=N\N=C(/N)S)cc1[N+](=O)[O-]	33246907	CDTMSGWWJJZFEV-SDQBBNPISA-N	267.314	1.239	30	1	CDEF	
CCCCCC(=O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1CCC(=O)O	96095133	BZVKQDSLFYXLAI-BNBDNKSYSA-N	298.379	1.915	30	1	CDEF	in-vitro
N#Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)cc1	653807539	LPESBVCEXRGQGA-UHFFFAOYSA-N	258.302	1.873	30	1	CDEF	
C=CC[C@@](C)(N)c1nc2ccc(S(C)(=O)=O)cc2[nH]1	587258095	YBVDLRQVPVFKOC-CYBMUJFWSA-N	279.365	1.716	30	1	CDEF	
CC#C[C@@](O)(C(=O)O[C@H]1CCCN(C)C1)C1=CC=CCC1	5601263	OJQQONOUYPXIHS-RDJZCZTQSA-N	289.375	1.655	30	1	CDEF	
C/C(=N\NC(=S)NCc1ccncc1)c1ccccn1	169320562	OXKZBZCUDTWTFL-WOJGMQOQSA-N	285.376	1.865	30	1	CDEF	
CC(=O)Nc1nn(-c2ccc(C(=O)O)cc2)cc1C#N	200842431	YFYFLKNBDKJQGS-UHFFFAOYSA-N	270.248	1.401	30	1	CDEF	
CC1=CC(=O)C(=C(C)C)C[C@H](O)[C@@](C)(O)CC[C@@H]1O	2356411889	AGMVUQMPIYDZOG-QEJZJMRPSA-N	268.353	1.495	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@@]3(C)CC[C@@H]12	2356472753	HUJLNUHHBACWHZ-PFFFPCNUSA-N	264.321	1.733	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@@H]21	28004552	ICKWITMQEROMDG-KRPLCOHASA-N	264.321	1.326	30	1	CDEF	in-vitro
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O)CCC3=C[C@@H](OC3=O)[C@H]12	2356628767	DGBLJQVFQAOQQC-UMSGYPCISA-N	276.288	1.037	30	1	CDEF	
CC=CCCC[C@H](C)C(O)=C1C(=O)[C@@H]([C@H](C)O)N(C)C1=O	2356643051	DRDBTDHUTFJYHV-GMXVVIOVSA-N	295.379	1.972	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1cccs1	195522649	URMPWIWGUCPXOO-GQCTYLIASA-N	270.118	1.862	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(\C)CCC1=O	238758345	FIUDTZHBGKDMPY-VFRUPCFZSA-N	264.321	1.781	30	1	CDEF	
C=C1[C@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	238760936	GLMKTMOFCGDFFQ-XPLKHYSGSA-N	264.321	1.038	30	1	CDEF	
C=CCNc1nc(N)c(C(=O)c2ccncc2)s1	95920620	JYLDWTJXERPEGH-UHFFFAOYSA-N	260.322	1.949	30	1	CDEF	in-vitro
CC(=O)OC[C@@H]1O[C@H](C#CC(C)(C)C)C=C[C@H]1OC(C)=O	299813053	OVHXIQPFJRNNRC-ZNMIVQPWSA-N	294.347	1.854	30	1	CDEF	
CCCCCCCCC[C@@H](O)[C@H](CO)n1cc(CO)nn1	653866686	DBCLOJCBKFCIKN-LSDHHAIUSA-N	299.415	1.805	30	1	CDEF	
Cc1ccc(-c2nc3c[nH]c(=N)[nH]c-3n2)cc1C#N	587187969	LHIRXULUMAXBDY-UHFFFAOYSA-N	250.265	1.564	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@]1(O)CC=C(C)[C@H]21	13325062	GFUBPBBTDAYLOB-SZWZKDINSA-N	264.321	1.326	30	1	CDEF	
C=C(COC(C)=O)[C@H]1Oc2ccc(C(C)=O)cc2[C@H]1O	13305821	JWOFLZQIQQWHRY-HUUCEWRRSA-N	276.288	1.803	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC(=O)C(CO)=C3C[C@H]12	13320747	WGEUEYZRQNCBCR-XXLQHYSLSA-N	262.305	1.536	30	1	CDEF	
CCN(CC)C(=O)[C@@H]1C(=O)N(O)C(=O)c2ccccc21	203711196	GOLURYKRTMKNAI-LLVKDONJSA-N	276.292	1.010	30	1	CDEF	
C[C@@H]1CCCC[C@@H](O)[C@H]2C[C@@H](O1)C1=C(O2)[C@@H](O)CCC1=O	2356432901	PIEPQYGMNJGUKR-IGJDLRFWSA-N	296.363	1.462	30	1	CDEF	
N#CN/C(=N\[C@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(N)nc1	100024800	IGOWUPPVYHMIRR-FOGDFJRCSA-N	270.340	1.691	30	1	CDEF	
C=CC1([C@@H](N)C(=O)N2[C@H]3C[C@@H]3C[C@@H]2C#N)CCCCC1	101017506	VBUZSADDFRYATJ-CRWXNKLISA-N	273.380	1.963	30	1	CDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@@H]2CC(=O)C(=C)CCC1=O	2356470088	MWCMZIABKUJRHJ-SMDDNHRTSA-N	260.289	1.909	30	1	CDEF	
CC(C=C[C@]1(O)C(CO)=CC(=O)CC1(C)C)=CC(=O)O	2356516480	ZGHRCSAIMSBFLK-HNNXBMFYSA-N	280.320	1.222	30	1	CDEF	
CC(=O)C=C[C@]12O[C@@H]1C[C@@H]1[C@H](C[C@@H]2C)OC(=O)[C@@H]1C	2356531113	PNFGMIFHPGOUEO-KHRLAKAQSA-N	264.321	1.877	30	1	CDEF	
CC1=C2C[C@H]3[C@]4(CO4)C(=O)CC[C@]3(C)C[C@@]2(O)OC1=O	2356553737	DONMMNFSOGJCJG-JUDXGUMMSA-N	278.304	1.097	30	1	CDEF	
CC1(C)C[C@H]2[C@@H]1[C@H](O)[C@@H](O)[C@]1(C)C=C(O)C(=O)[C@@H]2C1	2356704106	HLOLZJQTBAHVLG-HZMRJSIXSA-N	266.337	1.421	30	1	CDEF	
CC(C)(C)OC(=O)/N=C(\N)NC(=O)NCc1ccccc1	136705384	GVHHULBUNIRLOW-UHFFFAOYSA-N	292.339	1.736	30	1	CDEF	
C[C@@H]1CC(=O)O[C@H]1/C(CO)=C1/Oc2cccc(O)c2C1=O	43018210	VDEOWZAVWBRZOK-GIUYUAPMSA-N	290.271	1.165	30	1	CDEF	
CC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O	148894931	HRDKPHGABXKGQR-WIHQQPEOSA-N	262.305	1.535	30	1	CDEF	
O=C1C=CC(=CNN2C(=O)[C@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)C=C1	263592178	NWQIDXWTQFMLHS-NZBPQXDJSA-N	296.326	1.267	30	3	CDEF	
CC1(C)O[C@@H]1[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21	962915068	AEFBLMLYWSWCAC-XEGUGMAKSA-N	279.311	1.817	30	1	CDEF	
Cc1c(C#N)c(=O)oc2cc(OS(C)(=O)=O)ccc12	1772578440	OWTCBVNTDVEYML-UHFFFAOYSA-N	279.273	1.312	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](n2ccncc2=O)[C@@H]1O	13885202	XVWYWFIIMGWOOS-GJZGRUSLSA-N	297.314	1.236	30	1	CDEF	
COC1=C(O)[C@H](C)[C@@H](CC/C(C)=C/CC(=O)O)[C@@H](O)C1=O	169309584	QXQXWYVNWULOFL-AWGWZKFLSA-N	298.335	1.800	30	1	CDEF	
C#Cc1ccc(C#C)c(Oc2cnc(N)nc2N)c1	167483507	NHBUTDLXIHJTTE-UHFFFAOYSA-N	250.261	1.396	30	1	CDEF	
C=C(C(C)=O)[C@H](C)CO[C@@H]1OC[C@H](C(C)=O)[C@H]1C	2356501576	GHCKVZSVLOKTII-UMGHXEBTSA-N	254.326	1.982	30	1	CDEF	
O=C(C[C@@H]1Sc2ccccc2N(CC2CC2)C1=O)NO	29254431	WMVRMIAIBUYQAH-LBPRGKRZSA-N	292.360	1.799	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](O)[C@H]12	2356567512	WTCGFIKYXVUXSH-SYQHCUMBSA-N	264.321	1.492	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@]3(O)CC=C(C)[C@@H]3[C@@H](O)[C@@H]12	2356681836	HPZSJCMRNTUWNN-GEJOOGBSSA-N	262.305	1.102	30	1	CDEF	
N/C(=N\C1=NCCS1)[C@H]1COc2ccccc2O1	49760055	IVHONNUPUDRGIN-SNVBAGLBSA-N	263.322	1.286	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@H](O)[C@@H]4O[C@@H]43)C[C@H]12	238739816	LKBAEKUFVUNFDW-DODYOHQBSA-N	262.305	1.343	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C(=O)O[C@@H](O)[C@@]3(C)C[C@@H]12	238778115	RTAJEBNCRIONGW-YZLNCIPLSA-N	266.293	1.012	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cn(C)nc1CO	587908807	CPOIHKDITVJNIG-UHFFFAOYSA-N	276.723	1.974	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(=C)[C@H]1CC[C@@](C)(O)[C@@H]12	5842400	ZYFHDRQNUXIRID-YZDFOLFKSA-N	264.321	1.182	30	1	CDEF	
C=C1[C@@H](O)C[C@@H]2[C@H](C)C[C@@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	13326720	IBIJTDJAWRYXRF-FIGQJFOJSA-N	266.337	1.118	30	1	CDEF	in-man
CN(C)c1ccc([S@@](=O)CCCCCC(=O)NO)cc1	13679856	PVBYEEZOWWMUTG-HXUWFJFHSA-N	298.408	1.926	30	1	CDEF	
CC1=C[C@@]2(CC1=O)[C@@H](O)[C@@H]([C@](C)(O)CO)CC[C@H]2C	2356325662	PZQQLJULZVFLGI-WKZARQIDSA-N	268.353	1.042	30	1	CDEF	
CCN(CC#N)C(=O)[C@@H](N)C12C[C@@H]3C[C@H](CC(O)(C3)C1)C2	100383869	CUWIFARYEDKKRP-WBEQXNMMSA-N	291.395	1.017	30	1	CDEF	
N#Cc1c(O)nsc1Nc1cccc(S(N)(=O)=O)c1	28707469	XYGPRJHIUZNHKY-UHFFFAOYSA-N	296.333	1.111	30	1	CDEF	
C[C@H]1CC(=O)O[C@@H]1C(CO)=C1Oc2cccc(O)c2C1=O	2356719334	VDEOWZAVWBRZOK-WJWGPLDTSA-N	290.271	1.165	30	1	CDEF	
CO[C@@H]1C[C@H](O)C2=C(C[C@@H]3[C@@H](C(C)=O)CC[C@@]3(C)O2)C1=O	2356793863	HPHXHLSWOFZEGM-HDNYONAXSA-N	294.347	1.383	30	1	CDEF	
C/N=C(\NC#N)NCCSCc1ccc(CN(C)C)o1	31501178	PRNVIKLDENQXRZ-UHFFFAOYSA-N	295.412	1.220	30	1	CDEF	
N#C[C@@H]1C[C@H](N=[N+]=[N-])CN1C(=O)CNC(=O)c1ccccc1	84634730	IEKVJTRASXFLGU-RYUDHWBXSA-N	298.306	1.220	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@H]3[C@@H](OC(C)=O)[C@@H]12	238731981	YQURDSNGRPRTJQ-MPMBALMWSA-N	292.331	1.651	30	1	CDEF	
C=C(CN(C)C)c1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]1	587190337	JXFYUKBYIPOPIV-UHFFFAOYSA-N	291.267	1.954	30	1	CDEF	
N#Cc1nc(Cl)cc2nc([C@H](O)C3CCOCC3)[nH]c12	586914089	SRIZAKQGCYOIJZ-GFCCVEGCSA-N	292.726	1.943	30	1	CDEF	
CC(C)(CC(=O)O)Cc1nc2nc(C#N)c(C#N)nc2[nH]1	587956366	YMSWWUVSAMCWRU-UHFFFAOYSA-N	284.279	1.140	30	1	CDEF	
C=CCC1([C@H](C)C(C)(C)C)C(=O)NC(=O)NC1=O	169341540	IJHCXBJUGZNWBK-MRVPVSSYSA-N	252.314	1.597	30	1	CDEF	
Cc1cc(O)nc(=O)n1/C(=N\O)c1ccccc1F	1857775203	OJRSOBJOGSPDNT-PTNGSMBKSA-N	263.228	1.081	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC(=O)C(=C)[C@H]1CC[C@@](C)(O)[C@@H]12	5842426	XIHCVBVVFAUGQX-LAEDSOSDSA-N	262.305	1.390	30	1	CDEF	
N#Cc1ccc(Cn2ccnc2)c2occc(=O)c12	13861987	IWRXOKSEHSFWNH-UHFFFAOYSA-N	251.245	1.909	30	1	CDEF	
CCCC[C@](Cc1c[nH]cn1)(C(=O)OC)[N+](=O)[O-]	169318652	OJEPHHGEOWCAHU-NSHDSACASA-N	255.274	1.331	30	1	CDEF	
CC1=C(CCC(=O)O)C(=O)c2c(O)cccc2C1=O	13861896	NXZAUINGPRFZPU-UHFFFAOYSA-N	260.245	1.953	30	1	CDEF	
C/N=C1\C=C/C(=N/N=c2\ccn(O)cc2C)C=C1C	103755756	ZUIPUTGMRKXWTJ-VKSRPTJPSA-N	256.309	1.877	30	3	CDEF	
C=C(C)C(=O)N1c2ccc(OC)cc2C[C@H]1C(=O)O	27320288	SZNDXYWHBVPHMR-LBPRGKRZSA-N	261.277	1.614	30	1	CDEF	
COC(=O)c1c(C)c2c(n1C)C(=O)C=C(OC)C2=O	27525879	VODFCVKDNXFOBT-UHFFFAOYSA-N	263.249	1.029	30	1	CDEF	
COC(=O)CC1=C[C@]2(C)C(=CC1=O)C=CC(=O)[C@@H]2C	2356578995	NBQICFUFQFZMHL-VFZGTOFNSA-N	260.289	1.766	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC[C@@]3(C)O[C@@]231	2356613538	PDANCDQNWPMOTE-DGWFRYQDSA-N	266.337	1.647	30	1	CDEF	
COC(=O)N=C1N(C)CC(c2ccccc2)CN1C	27761038	VQPPFABOCWAFHT-UHFFFAOYSA-N	261.325	1.770	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C[C@H]2CC1=O	2356769146	ZUVUFMKEYMFMJG-JXJLXUTGSA-N	250.294	1.775	30	1	CDEF	
O=C1C(O)=C(c2ccccc2)C(=O)[C@]1(O)c1ccccc1	2356817805	DNMVUCBDCPHPAT-QGZVFWFLSA-N	280.279	1.995	30	1	CDEF	
CC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@@](O)(CO)CC1=O	2356867654	WUIOZAKKHFQTAA-NEBZKDRISA-N	268.353	1.042	30	1	CDEF	
N#C[C@@H]1CCC[C@H]1Nc1ncnc2c(=O)[nH]ccc12	96285234	RSGDPBGFGVDKNP-WCBMZHEXSA-N	255.281	1.422	30	1	CDEF	
C=CCN1C(=O)[C@H]2[C@H]3CC(=O)[C@@H](c4ccccc43)[C@H]2C1=O	245377352	JWJDDPODSRGNFT-PMOUVXMZSA-N	281.311	1.627	30	3	CDEF	
N#Cc1nc2nc(-c3cccc(CO)c3)[nH]c2nc1C#N	586895146	QYFRHMHHZSERIW-UHFFFAOYSA-N	276.259	1.256	30	1	CDEF	
N#Cc1c(O)nc2nc(O)nc(O)c2c1-c1ccccc1	1772616898	HTCLIEYUZUVIPO-UHFFFAOYSA-N	280.243	1.680	30	1	CDEF	
CCCCN1/C(=C/C(=O)NO)S(=O)(=O)c2ccccc21	13553216	OMBFZXBNRPXOMN-LCYFTJDESA-N	296.348	1.427	30	1	CDEF	
C[C@@H]1CC[C@@](C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C1	13687493	PWOJFSVMJPAZHV-GUIRCDHDSA-N	274.368	1.561	30	1	CDEF	
C=C(C)[C@H](O)Cc1c(O)cc(O)c(C(C)=O)c1OC	14819107	SWKMOSGQUUWFRB-SNVBAGLBSA-N	266.293	1.789	30	1	CDEF	
CN(c1ncnc2[nH]ccc12)C1CCN(C(=O)CC#N)CC1	1857774657	XHBTZJZIYCPMSE-UHFFFAOYSA-N	298.350	1.299	30	1	CDEF	
CC1(C)CC(=O)C(/C=N/CCN2CCOCC2)=C(O)C1	6530811	ZUWDGGRKDVPAQD-LFIBNONCSA-N	280.368	1.591	30	1	CDEF	
C[S@@](=O)C=CC#CC=C1C=C[C@]2(CCCO2)O1	2356560839	HGPOBYCDHSNTNP-SUMWQHHRSA-N	250.319	1.859	30	1	CDEF	
C[C@H](CS)C(=O)N1Cc2ccccc2[C@@H]1C(=O)O	26143894	VIULVJZBDAPFFD-LDYMZIIASA-N	265.334	1.720	30	1	CDEF	
C=C[C@@H]1CC(C)(C)CC1=C(CO)[C@@H](CO)CC(=O)O	2356766490	KQNVPAROHCWJQM-GHMZBOCLSA-N	268.353	1.981	30	1	CDEF	
CCCCCCC=C[C@H](O)[C@H](O)[C@H]1CCC(=O)O1	2356799503	UNHVNJZHFJHEAM-SCRDCRAPSA-N	256.342	1.940	30	1	CDEF	
CCCOc1nc(C[C@@]23CCCC[C@@H]2O3)cc(=O)n1C	29483871	DZIJNQSZEMAROJ-WFASDCNBSA-N	278.352	1.823	30	1	CDEF	
COc1ccc(CN2CC=C(CCC(=O)NO)C2=O)cc1	84638157	QGCRFWXNOBTSDI-UHFFFAOYSA-N	290.319	1.249	30	1	CDEF	
N#Cc1cnc2nc(N3CCN4CCC3CC4)oc2c1	45393728	GIIQRVOSLPMHTH-UHFFFAOYSA-N	269.308	1.379	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)CC[C@](C)(O)[C@H]21	238741360	LVABKRFKENTQBT-LOVAHEPDSA-N	266.337	1.406	30	1	CDEF	
Cc1coc2c1C(=O)[C@H]1O[C@]1(C)CC[C@@H](O)[C@](C)(O)C2	238753412	WBDLQMCDPMDZDU-JUDXGUMMSA-N	280.320	1.376	30	1	CDEF	
O=C(CCC1=CCN(Cc2cccc(Cl)c2)C1=O)NO	95575914	ASCBKSAJRJBJBM-UHFFFAOYSA-N	294.738	1.894	30	1	CDEF	
C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(C#N)c(F)cc2O1	13456214	MIUIQLYANNVNOE-FUXBKTLASA-N	265.240	1.531	30	1	CDEF	
COC1=C(O)C(=O)c2c(O)c(C)c(C(C)=O)c(O)c2C1=O	14558995	GOJJPOWFPOEYLH-UHFFFAOYSA-N	292.243	1.404	30	1	CDEF	
C/C(=N\NC(N)=S)C1[C@@H]2[C@H]3[C@@H]4C[C@@H]2[C@H]2[C@H]4C[C@H]3[C@H]12	169694265	ALFWJIDUOABPHT-CYPRMFSHSA-N	261.394	1.590	30	1	CDEF	
CC(C)(C)NC(=O)[C@@H]1C(=O)N(O)C(=O)c2ccccc21	204598903	ZAWAYVWTZDQFEM-SNVBAGLBSA-N	276.292	1.057	30	1	CDEF	
C=C1[C@H]2[C@H]3OC(=O)[C@@H](CO)[C@@H]3CCC(=C)[C@@H]2C[C@H]1O	103277696	LVEDRXPCZZIZMQ-QQKNPXLJSA-N	264.321	1.040	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@@H]3[C@H](CC[C@]2(C)O)[C@@H](C)CC(=O)[C@]13O	2356436963	BTLLXBBHLLVWER-QQDFGTNPSA-N	280.364	1.041	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@H](O)C(=C)[C@@]2(O)C1	2356592964	RWRPPUAVXVJQRF-CLWVCHIJSA-N	280.364	1.964	30	1	CDEF	
CC(=CCC(=O)O)CC[C@]12O[C@@H]1[C@H](O)C(C)=CC2=O	2356719305	ULDXJEZSBHJNBZ-MGPQQGTHSA-N	266.293	1.215	30	1	CDEF	
COC(=O)[C@H](C)[C@H]1CC[C@]2(C)C(=O)C=C[C@](C)(O)[C@H]2[C@@H]1O	238747551	QTWFZVHPPOTAGN-LXYWZBBSSA-N	296.363	1.079	30	1	CDEF	
N#Cc1cc(O)cc(-c2nc3cc(N)c(N)cc3[nH]2)c1	587190436	JDLGLWVSIVNILX-UHFFFAOYSA-N	265.276	1.972	30	1	CDEF	
COc1ccc2c(c1)[C@H](C(C=O)C=O)N[C@@H]1CC[C@H]21	962999403	YAAYBKNPPXMKBP-YUELXQCFSA-N	259.305	1.600	30	1	CDEF	
COC1=CC=C/C(=C\NNc2ccc([N+](=O)[O-])cn2)C1=O	13130440	QUTCCHAQNUHBHW-VQHVLOKHSA-N	288.263	1.459	30	3	CDEF	
CC1=C2C[C@H]([C@@](C)(O)CO)CC[C@]2(C)C=CC1=O	2356424913	YUFPPXLSFYVMFY-DFBGVHRSSA-N	250.338	1.992	30	1	CDEF	
CCC=CC=C[C@]1(C)OC(N)=C(C(=O)OC)C1=O	2356406876	JLEHXZOLGYXLOH-ZDUSSCGKSA-N	251.282	1.210	30	1	CDEF	
CC1=CC(=O)[C@]2(C)[C@H](O)[C@@H]3CC(C)(C)C[C@H]3[C@@]12O	2356754305	UGBJNLYKOBXVAD-KVOBGNBSSA-N	250.338	1.680	30	1	CDEF	
CCN(CC)CCNC(=S)N/N=C(\C)c1ccccn1	39293494	YWGQZFQMMDYEQH-SFQUDFHCSA-N	293.440	1.612	30	1	CDEF	
C/C=C/C=C/C(=O)C[C@H](O)[C@]1(C)OC(=O)C(C)=C1O	31169764	MPGNEXMCCPAGHU-UDIXOPJFSA-N	266.293	1.586	30	1	CDEF	
Cc1[nH]c(-c2cccc(F)c2F)nc1C(=O)N=C(N)N	40900425	ZJVJEPLFXHMVHB-UHFFFAOYSA-N	279.250	1.077	30	1	CDEF	
CCOC(=O)[C@H](C#N)/C(N)=C1\C(=O)O[C@@H]2CCCC[C@@H]12	263591191	LQJMMPDAGYAKPD-SKKYYZJYSA-N	278.308	1.018	30	3	CDEF	
N#Cc1ccccc1SCc1nc2c(O)nc(O)nc2[nH]1	586964820	LJHVEXGAFHTBPW-UHFFFAOYSA-N	299.315	1.928	30	1	CDEF	
C=CCCCCC[C@H](O)[C@@H](O)CC#CC#C[C@@H](O)C=C	13893847	WNVDKDQMWFSCPI-ULQDDVLXSA-N	276.376	1.789	30	1	CDEF	endogenous,in-man
COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]314	169336530	XYYVYLMBEZUESM-GWIYSAMLSA-N	297.354	1.709	30	1	CDEF	
CNC(=O)/C(=N/OC)c1ccccc1COc1ccccn1	103178778	HDSIISSCRSFVJP-XDJHFCHBSA-N	299.330	1.757	30	1	CDEF	
CC(C)N(C(=O)C12[C@@H]3C4[C@@H]1[C@@H]1C4(C#N)[C@@H]3C12C#N)C(C)C	102956371	JKMMPESTJKFHEJ-ZGXPLZRVSA-N	281.359	1.787	30	1	CDEF	
Cc1[nH]n(CCC#N)c2nc(C(F)(F)F)nc(=O)c1-2	104367050	BUEQZMGVIMFPLS-UHFFFAOYSA-N	271.202	1.312	30	3	CDEF	
CC1=C(Cl)C(=O)[C@]2(CC1=O)C[C@H](O)C(C)(C)O2	2356728794	VJXALBGDINDGFL-UFBFGSQYSA-N	258.701	1.340	30	1	CDEF	
Cc1cc(C)cc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1	40392905	IISDPSBBBWXIPG-UHFFFAOYSA-N	271.324	1.416	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C(CO)C[C@H](O)[C@@H]12	85856609	DSZNCHPAIJSYBX-IGQOVBAYSA-N	262.305	1.104	30	1	CDEF	
O=C1Cc2ccc(-c3ccc(O)c(O)c3)cc2C(=O)N1O	40847075	FWYXGCHLDOTXPH-UHFFFAOYSA-N	285.255	1.679	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(COC(C)=CC1=O)[C@@H](C2)C3=O	587455942	RFSZCHJADYEZPC-MEDUHNTESA-N	286.283	1.685	30	1	CDEF	
Cc1cc(O)nc(=O)n1/C(=N\O)c1cccc(F)c1	1857766204	REMSSKFRGHYLAN-PTNGSMBKSA-N	263.228	1.081	30	1	CDEF	
C=C1C(=O)O[C@H](CC(C)=O)[C@@H]1CC(=O)[C@@H](C)CCCO	14448778	VFWMGFJYXJKDDF-MRCXROJRSA-N	282.336	1.431	30	1	CDEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2ccncc2)C1	1857586386	RZCLVNUWHTZYRM-RKPNYOAGSA-N	277.324	1.229	30	1	CDEF	
CN1C(=O)N(C)[C@H]2[C@H]1NC(=O)N2/N=C/C=C/c1ccccc1	1857643373	JVDDFCFRSFJJSE-MBLKKFJNSA-N	299.334	1.360	30	1	CDEF	
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CO)C=C1C	2356319145	GNCUAKVSRXKUKH-ZNMIVQPWSA-N	263.381	1.973	30	1	CDEF	
C[C@@H]1C(=O)C[C@@H]2C[C@]3(C)O[C@@H]3[C@@H]3O[C@@H]3C3=C[C@@H](OC3=O)[C@@H]21	2356367405	BWXIELKLUFUGQI-JBIINPDCSA-N	290.315	1.008	30	1	CDEF	
C=CCNc1cc(F)ccc1S(=O)(=O)NCC=C	61944856	ALGIMYJHFRTGDM-UHFFFAOYSA-N	270.329	1.888	30	3	CDEF	
C=C1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@]12O	66100072	KGJUZQMPTQIFAB-IDMWBNCISA-N	266.337	1.406	30	1	CDEF	
Cc1ccc(S(=O)(=O)Cc2cc(C(=O)NO)no2)cc1	28397491	COIIIDKYHRRRPA-UHFFFAOYSA-N	296.304	1.076	30	1	CDEF	
COc1cccc(N(CC(=O)O)C(=O)[C@H](C)CS)c1	28262281	CYCRXHWGKSDVGM-SECBINFHSA-N	283.349	1.679	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@@H](O)C3=C[C@@H](OC3=O)[C@@H]12	2356582858	ZNDUGJVJCMSDAD-LPWJVIDDSA-N	276.288	1.037	30	1	CDEF	
O=C1C[C@H]2OCC3=C(C(=O)c4ccccc4C3=O)[C@H]2O1	40914633	PQYMSDMYIOKZDF-BMIGLBTASA-N	270.240	1.077	30	1	CDEF	
COCCC/N=C(\S)N/N=C(\C)c1ccccn1	45195256	NZKLHXYEKHZOEU-XNTDXEJSSA-N	266.370	1.718	30	1	CDEF	
CCCCCCCCn1c(=O)nc(O)c2[nH]c(=O)[nH]c21	43676617	DJOYGYVCLSYZIJ-UHFFFAOYSA-N	280.328	1.479	30	1	CDEF	
Cc1ncc(C#CCCCCO)cc1OC[C@@H]1CCN1	95584517	SOEBPVQMXRKIOZ-HNNXBMFYSA-N	274.364	1.645	30	1	CDEF	
C=CC[C@@](C)(N)c1nc2ccc(C(=O)OC)nc2[nH]1	587257891	PWVZZKLYAOGIQY-CYBMUJFWSA-N	260.297	1.495	30	1	CDEF	
CNC(=O)OCc1nc(N=[N+]=[N-])n(C)c1COC(=O)NC	17258258	VIKJORKRPAFSOV-UHFFFAOYSA-N	297.275	1.074	30	1	CDEF	
CC1=C[C@]2(CC1=O)[C@H](CO)CC[C@@H](C(C)(C)O)[C@H]2O	2356326744	YYZWBXPTQXUTFC-MDHDOXDCSA-N	268.353	1.042	30	1	CDEF	
C=C(C(=O)C(C)(C)O)[C@H](O)c1ccc([N+](=O)[O-])cc1	8689819	IIWFPRAATTUHHE-NSHDSACASA-N	265.265	1.524	30	1	CDEF	
CNC(=O)[C@]1(C)OC(O)=C([C@H](C)c2ccccc2)C1=O	100869361	WYTWHVFMOQVWHE-RFAUZJTJSA-N	275.304	1.664	30	1	CDEF	
C=CCN(/N=C/c1ccc(C)cc1)/C(N)=N/[N+](=O)[O-]	103172503	HAFRVSQKYKMLBJ-NTEUORMPSA-N	261.285	1.323	30	1	CDEF	
CC1=CC[C@H](C(C)C)[C@H](O)[C@@H]2O[C@]2(C)C[C@H](O)[C@H]1O	2356463252	UOUMJKKOPWRYPB-HCDMYHGNSA-N	270.369	1.239	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC[C@]3(C)O[C@@]231	2356613541	PDANCDQNWPMOTE-VKRDASDLSA-N	266.337	1.647	30	1	CDEF	
C=C1C[C@H](O)CC(C)(C)[C@]1(O)C=CC(O)=CC(=O)O	2356695329	CMQXSJBHSZDILZ-FZMZJTMJSA-N	268.309	1.537	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)[C@@H](O)C[C@@H]([C@H](C)CO)C[C@@H]12	5838897	YRSSFUSUDSNDDL-GCPZOVCVSA-N	252.354	1.927	30	1	CDEF	
C=C(COC(C)=O)[C@@H]1Oc2ccc(C(C)=O)cc2[C@H]1O	13305813	JWOFLZQIQQWHRY-CABCVRRESA-N	276.288	1.803	30	1	CDEF	endogenous,in-man
C#CCN1CC[C@H]2c3c(cccc3C(N)=O)CC[C@H]21	13740524	XHVMTLOXBRVJSM-TZMCWYRMSA-N	254.333	1.523	30	1	CDEF	
CCCC[C@H]([C@@H](O)C(=O)NO)[S@@](=O)c1ccccc1	13808967	AEGBDHPHKYWPSA-HNYWDRBLSA-N	285.365	1.219	30	1	CDEF	
C=C[C@@H]1C[C@]2(O)C[C@@]3(O)CCC=C[C@@H]3[C@@]2(O)[C@@]1(O)CCC	169370859	XLQFWTFMZMCGBS-AOEXVQCMSA-N	294.391	1.287	30	1	CDEF	
C(=N/C1=NN[C@@H](c2ccccc2)CN1)\N1CCCCC1	169723675	QDNFKWPEVCSXIL-RFRKOGIWSA-N	271.368	1.706	30	1	CDEF	
CC(=O)Nc1ccc(C(=O)N2C[C@@H](F)C[C@H]2C#N)c(F)c1	1857555398	QYDVCXAKJNGONO-ONGXEEELSA-N	293.273	1.860	30	1	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NC1CC1	2356300555	PQTINVDQBZCSRK-MDZLAQPJSA-N	265.426	1.509	30	1	CDEF	
CN(C)C(=O)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C	29393489	RHFNSQUJJGLPCI-QWHCGFSZSA-N	289.335	1.402	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C3C[C@@H](O[C@@H]3OC)[C@@H]12	2356465422	RVQKTCMSRMXNIH-NYTXWWLZSA-N	292.331	1.485	30	1	CDEF	
O=C1C2=C(OCc3ccccc32)[C@H](O)[C@@]1(O)c1ccccc1	2356849132	PSYKJVRXRIJXRQ-ZWKOTPCHSA-N	294.306	1.759	30	1	CDEF	
C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@H](O)[C@@]2(C)O[C@@H]2CC1	238755389	WNEGXMRSWCAVKI-VAPOTHIFSA-N	266.337	1.813	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)C[C@@H](C)O)=CC[C@H]12	256003026	TVKYSIIBPQZNFW-ZZEHVWSGSA-N	266.337	1.572	30	1	CDEF	
CC(C)NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1	3245664	HLIHWAFWCNJJJL-BJMVGYQFSA-N	256.287	1.394	30	1	CDEF	
C#CCn1c(O)nc2[nH]c(-c3ccccc3)nc2c1=O	13833545	NBMRBBJMCIDGIV-UHFFFAOYSA-N	266.260	1.125	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@@H](OC)C3=C[C@@H](OC3=O)[C@H]12	2356477658	CZCWUTMULHZVOE-AAVRWANBSA-N	290.315	1.691	30	1	CDEF	
CC1=C2C[C@@H]3[C@H](C)C(=O)C=C[C@]3(C)C[C@@]2(O)OC1=O	2356403581	NXRHZEONSPJBHI-UYFLLQICSA-N	262.305	1.740	30	1	CDEF	
CO/C(O)=N/C1=NC[C@]2(CCc3ccccc32)N1C	27709250	QWKMUYIPORLBGT-AWEZNQCLSA-N	259.309	1.690	30	1	CDEF	
CC1(C)C=C(n2ccc(=O)[nH]c2=O)c2cc(C#N)ccc2O1	27557894	RXCUGRJIGIMBOS-UHFFFAOYSA-N	295.298	1.468	30	1	CDEF	
O=C(NO)[C@@H]1COC(c2ccc(OC(F)(F)F)cc2)=N1	26847259	XVBNJCBVZHHANI-QMMMGPOBSA-N	290.197	1.236	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCCC(C)=C[C@H](O)[C@H]12	2356608235	JFEQIIBBPGVNOG-RQJABVFESA-N	266.337	1.574	30	1	CDEF	
C[C@@H]1CC(=O)O[C@@H]1C(CO)=C1Oc2cccc(O)c2C1=O	2356719333	VDEOWZAVWBRZOK-UOWDBTKRSA-N	290.271	1.165	30	1	CDEF	
CC(=O)O[C@H]1CC(=O)C(=O)C(C)=CC(C)(C)[C@](C)(O)C1	2356796631	NJNSCSVIBSMPIF-XHDPSFHLSA-N	282.336	1.574	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C=C(C)[C@]1(O)CC=C(C)[C@H]21	33903173	ALNCFDHHBVHAKC-IHWVXMPCSA-N	262.305	1.102	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)C[C@@H](O)[C@H]3O)C[C@H]12	198550425	LANQWJXRFYURRQ-RFNSYMJRSA-N	264.321	1.326	30	1	CDEF	
C[C@H](Nc1ncc(C(=O)NO)cn1)c1ccccc1	145890657	GISXYSUVYKFPRD-VIFPVBQESA-N	258.281	1.769	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C=CN(C)[C@H]1C	587390759	IPTPNGRKYJUWPB-MGPLVRAMSA-N	286.331	1.698	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)c1ccccc1	13648188	OACPBABDSINWMY-GJZGRUSLSA-N	297.358	1.806	30	1	CDEF	
CCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	17189312	VIVAYDMPIRHVDB-UVGYSCORSA-N	291.391	1.991	30	1	CDEF	
C#CC[C@H](CCC)OC[n+]1ccn(C)c1CN=O	169713033	GGVNXNZKUIQXTK-GFCCVEGCSA-N	250.322	1.745	30	1	CDEF	
COc1ccc(-c2nc(C)c(C(=O)O)n2O)cc1C#N	205076195	WJTCAHCTRXGVOG-UHFFFAOYSA-N	273.248	1.674	30	1	CDEF	
C=C(C)[C@@H](C(=O)OC)N1C(=O)c2ccccc2C1=O	1637807	HFRCGCXKKFUADN-NSHDSACASA-N	259.261	1.400	30	1	CDEF	
C#Cc1ccc(Nc2cc(=O)n(C)cc2C(N)=O)c(F)c1	6718610	XTHVWVXPQFNIMZ-UHFFFAOYSA-N	285.278	1.348	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(CO)O[C@H]3C[C@@H]12	2356412724	YRFJFVZZYRWHRF-UQGHGMQMSA-N	252.354	1.880	30	1	CDEF	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1C(=O)C=C(C)[C@]2(O)CO	2356414512	LCNLGDIKEKSTBP-DTZQCDIJSA-N	296.363	1.225	30	1	CDEF	
N[C@@H](CSC(Cc1ccccc1)=NO)C(=O)O	2356422068	DPHQZNQYOOCWSR-VIFPVBQESA-N	254.311	1.162	30	1	CDEF	
N#CC1=[n+]2c(nnc3ccc(Cl)cc32)=C2C=CC=C[C@H]21	28640501	OAVQEQYXOZOUJK-SNVBAGLBSA-N	279.710	1.381	30	1	CDEF	
C/C(=N\NC(=S)Nc1cccc(N)n1)c1ccccn1	29212295	NZISNOVSZZUYBG-GIJQJNRQSA-N	286.364	1.769	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C)=C[C@@H](O)[C@H]12	2356632984	WMVRNUCMFRNMFV-NTASLKFISA-N	264.321	1.733	30	1	CDEF	
C=C1[C@H](C)CN(S(=O)(=O)C(C)(C)C)[C@H]1CCO	61943323	FRVMWYYPMJAJKS-KOLCDFICSA-N	261.387	1.374	30	3	CDEF	
O=C1C(O)=C([N+](=O)[O-])C(=O)c2cc3c(cc21)CCCC3	39215335	VAEWOTZVSVZZJF-UHFFFAOYSA-N	273.244	1.991	30	1	CDEF	
[N-]=[N+]=Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@@H]1F	40498266	RWFNWWAXGHHLIS-GOZTUDAPSA-N	279.235	1.386	30	1	CDEF	
C=C1[C@@H](O)C[C@@H](O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@H]12	238759306	RSHFOSHJAVRJTP-ZHZXCYKASA-N	254.370	1.862	30	1	CDEF	
CC[C@H](C)[C@H]1C(=O)N(O)[C@H]([C@H](C)CC)C(=O)N1O	238756133	CDDSBAXLZOLDTA-YNFQOJQRSA-N	258.318	1.265	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@]12O	238731544	CJLHTKGWEUGORV-PWCLGXPMSA-N	266.337	1.406	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C[C@@H](O)[C@H](O)[C@@]3(C)C[C@@H]12	238772104	ZFCRHGITKWEXDY-LUGZCJPTSA-N	266.337	1.262	30	1	CDEF	
CCCS/C(N)=N/N/C=C1\C=C(C)C=CC1=O	13110725	UVWTZLDADYGGHF-CSKARUKUSA-N	251.355	1.918	30	3	CDEF	
O=N[C@H](Cc1ccc(O)cc1)C(=O)NCCS	169727913	DEKRIAGBASKZDO-SNVBAGLBSA-N	254.311	1.116	30	1	CDEF	
C=C(C)C=C=C1C[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@@H]1O	2356656366	SPNKWZAAMWRJBJ-MBVDOEOISA-N	278.348	1.475	30	1	CDEF	
C[C@]12C[C@@H]3O[C@@H]3[C@]3(C)C(=O)O[C@H](C=C4COC(=O)C=C41)[C@@H]23	2356679597	YESVFYJUFXNDLO-ZZOODCBUSA-N	288.299	1.135	30	1	CDEF	
CS(=O)(=O)NN(CCC#N)c1nc2ccccc2o1	29412031	GMCHHYBKASNDHJ-UHFFFAOYSA-N	280.309	1.012	30	1	CDEF	
CN(CCO)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	96941836	BUDHHNJXPSJFIP-UONOGXRCSA-N	276.336	1.055	30	1	CDEF	
C=C1CC[C@@H]2[C@@H](/C=C(\C)[C@@H](O)C[C@H]1O)OC(=O)[C@H]2C	238743090	LLPYDSMSNNUQCD-LRCYEHMZSA-N	266.337	1.572	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@H]12	13585411	IQFFYNSHANWLIR-FJKOOJNLSA-N	260.289	1.551	30	1	CDEF	biogenic,in-vivo
CC(C)(C)/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1	13806424	DESABKUREZRCFI-WHYMJUELSA-N	269.304	1.777	30	1	CDEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(O)c(O)c1)C2=O	169348805	HBOFUXHOPLHDJN-QPEQYQDCSA-N	297.266	1.813	30	1	CDEF	
O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccco1	1860305	HATJQKCDDMXVDT-XNTDXEJSSA-N	268.276	1.637	30	1	CDEF	
CC(C)N(CCn1cc[n+](C)c1/C=N/O)C(C)C	28770044	SCOUEFVFWLZIMR-UHFFFAOYSA-O	253.370	1.240	30	1	CDEF	
COC(=O)[C@H]1C[C@@H]2C(=O)C=C[C@H]1N2Cc1ccccc1	26819730	VMMQYTHXDMPLMX-BFHYXJOUSA-N	271.316	1.558	30	1	CDEF	
COC(=O)[C@]1(C)CC(C)(C)[C@@H]2[C@H](O)C[C@H](C)[C@@H](C=O)[C@]21O	2356574219	RSSBVGMNANJWQY-CFBOFPRSSA-N	298.379	1.159	30	1	CDEF	
CC(=O)N[C@@H]1c2cc(C#N)ccc2CC(C)(C)[C@@H]1O	26966653	WQUIRXBWULVJMQ-ZIAGYGMSSA-N	258.321	1.679	30	1	CDEF	
CCCCCCCNC(P(=O)(O)O)P(=O)(O)O	73257572	XKNJFNYUUOXFDP-UHFFFAOYSA-N	289.205	1.185	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@H](O)C[C@@H]12	238739384	AEWOONBLAKEKSC-YDQFZURESA-N	264.321	1.038	30	1	CDEF	
C=CC[C@]1(C)C(=O)Cc2cc3c(O)nc(O)nc3nc21	587561493	ITVIJHSAMGEQKL-CQSZACIVSA-N	271.276	1.395	30	1	CDEF	
C[C@H](CS)C(=O)N[C@H](C(=O)O)c1ccccc1	1857746738	SZGBFGPQNIQMSP-SCZZXKLOSA-N	253.323	1.494	30	1	CDEF	
C=C1CC[C@@H]2C(=C)C[C@@]3(O)OC(=O)C(C)=C3[C@@]2(O)C1	1857748709	ZBHKAVQUTTXIBM-KCPJHIHWSA-N	262.305	1.596	30	1	CDEF	
[N-]=[N+]=Nc1ccncc1Cn1cc[nH]/c1=N\[N+](=O)[O-]	13474380	XEDBDMQONROKRK-UHFFFAOYSA-N	260.217	1.294	30	1	CDEF	
CC1(C)CC(=O)c2c(ccc(C(=O)/C=C/CO)c2N)O1	15248726	FQWVFPQMOJOLSZ-ONEGZZNKSA-N	275.304	1.744	30	1	CDEF	endogenous,in-man
C[C@]12COS(=O)(=O)CC1=C(c1cccc(F)c1)C(=O)O2	169343912	BRMQGVQRIBSHFD-ZDUSSCGKSA-N	298.291	1.255	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)C=C[C@@H]3O[C@]3(C)C[C@H](O)[C@H]12	2356408210	XTYQOHXCXBVUDL-WHRXGGIHSA-N	262.305	1.509	30	1	CDEF	
CC(=O)C[C@H](O)[C@]12O[C@@H]1C[C@@H]1[C@H](C[C@@H]2C)OC(=O)[C@H]1C	2356381695	WITRFXGTJJAVND-MOYPTQPESA-N	282.336	1.072	30	1	CDEF	
C/C(NN/C=C1\C=CC=CC1=O)=C1/C=CC=CC1=O	103993861	JFAFZTVWDVHTGJ-DCIPZJNNSA-N	254.289	1.629	30	3	CDEF	
CCCCCCCCOC1=C(O)O[C@@H]([C@H](O)CO)C1=O	100820160	HCTMXPDOQOKEOX-PWSUYJOCSA-N	288.340	1.412	30	1	CDEF	
CC1=C(OCCCN2CCN(C)CC2)[C@@H](C)SC1=O	28137817	NIVNIFKFRXNYDY-GFCCVEGCSA-N	284.425	1.576	30	1	CDEF	
C=C1C(=O)C[C@H]([C@](C)(O)CCC=C(C)C)[C@H](O)[C@H]1O	2356504022	CBBNBHQRNCDHQF-CYUUQNCZSA-N	268.353	1.351	30	1	CDEF	
COC1=C/C(=C/NNc2nc(C)cc(C)n2)C=CC1=O	33836790	HKVTWCIDAPVMMH-DHZHZOJOSA-N	272.308	1.563	30	3	CDEF	
CC1=CC(=O)[C@H]2[C@@](C)(CO)CCC[C@@]23C(=O)OC[C@@H]13	238763231	WVFISJMVKOHPSH-FATJJJSSSA-N	264.321	1.474	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C([C@H](O)C[C@H](C)O)=CC[C@@H]12	238745584	TVKYSIIBPQZNFW-XZMAXGJCSA-N	266.337	1.572	30	1	CDEF	
CCOC(=O)c1ccc(N=Cc2cnc(N)nc2N)cc1	254045545	LPRPVWGPCMQLIJ-UHFFFAOYSA-N	285.307	1.568	30	3	CDEF	
CC(=O)[C@@H]1C=C[C@](C)(C(=O)O)[C@@H]2C=C(C)C(=O)[C@](C)(O)[C@@H]12	254079360	SZCUGOVPHAWYHH-WORXLNIRSA-N	292.331	1.365	30	3	CDEF	
COc1ccc(Cl)cc1C#Cc1cnn(CCN)c1	587909010	HZCQPQVMOFZNGM-UHFFFAOYSA-N	275.739	1.904	30	1	CDEF	
C=CCN1C(=O)c2cccn2S(=O)(=O)c2ccccc21	5852488	WVBYTKNDXADPLH-UHFFFAOYSA-N	288.328	1.871	30	1	CDEF	
CCC1=C(O)C(=O)c2c(O)c(OC)cc(O)c2C1=O	15205746	HTNKGHXSGYCDDM-UHFFFAOYSA-N	264.233	1.708	30	1	CDEF	
Cc1cc(C)c(C#N)c(OC[C@@H](O)CNC(C)(C)C)n1	169316109	RZNOCVSOWXPLTO-LBPRGKRZSA-N	277.368	1.698	30	1	CDEF	
Cc1cnc(/C=N/NC(N)=S)c2cccc([N+](=O)[O-])c12	169344882	YUFDTBLGTZFPKP-GIDUJCDVSA-N	289.320	1.619	30	1	CDEF	
O=CCCC[C@H]1CC(=O)[C@H]2[C@@H]1CCC21OCCO1	169352495	CDUPIUFQFXCXCW-DMDPSCGWSA-N	252.310	1.714	30	1	CDEF	
C[C@@H]1[C@H](O)C[C@@H]2C(=O)C3=C(CC(C)(C)[C@H]3O)[C@@]21C	2356326320	VXKRUQOEWHSKEZ-VHPYODAESA-N	250.338	1.680	30	1	CDEF	
Cc1ccc([C@H]2C[C@@H]2NC2=C(C(=O)O)C(=O)CO2)cc1	3919405	YDZUZPGLPPLOKE-MNOVXSKESA-N	273.288	1.336	30	1	CDEF	
C=C1C[C@H](O)[C@H](O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@@H]12	105113666	JDSXTCWRSZUZDI-VDVLUQLZSA-N	264.321	1.182	30	1	CDEF	biogenic
Cc1cccc2c1nnc1[n+]2=C(C#N)[C@@H]2C=CC=CC=12	28642075	PPRGJJHIBWFFDM-LLVKDONJSA-N	259.292	1.036	30	1	CDEF	
CC(C)(C)[S@@](=O)N1C[C@@H]2CC(=O)C=C2[C@H]1CCO	61924365	KFCGHJZRUAFDBR-QSOSSPEWSA-N	271.382	1.031	30	3	CDEF	
CC(=O)N[C@H]1c2cc(C#N)ccc2CC(C)(C)[C@H]1O	26966663	WQUIRXBWULVJMQ-KBPBESRZSA-N	258.321	1.679	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C=CC3=C[C@@H](OC3=O)[C@H]12	2356570328	DRUYMRSAKYIRAE-CYRTVHNOSA-N	274.272	1.053	30	1	CDEF	
COC(=O)C=CC(=O)C=CCOC(=O)c1ccccc1	2356625084	ZBHZEVCQGXSQQQ-UHFFFAOYSA-N	274.272	1.698	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@H]2[C@@H]1CC[C@@]2(C)O	2356661759	NYEKEFPURRCFLU-DSUOEAQKSA-N	264.321	1.182	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3CC(=O)[C@@](C)([C@]2(C)C[C@@H]1O)[C@]31CO1	2356720425	ZYAWULQJNUIZDC-CVRQRIFOSA-N	264.321	1.219	30	1	CDEF	
CC=CC=C[C@@H]1CC2=C(CO1)C(=O)[C@](C)(O)[C@H](O)C2	2356874274	YULGBWALIANZCW-UXIGCNINSA-N	264.321	1.289	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(CO1)[C@@H]1CC(=O)[C@@H](C)[C@H]21	82051691	AUOGKAXRBMFEEN-SSHUMNHMSA-N	262.305	1.488	30	1	CDEF	
C=C1[C@@H]2[C@@H](O)[C@@H]3[C@H](C(C)(C)O)CC[C@@]1(C)[C@@H]3[C@H]2O	238777769	ZAMMUPBTBWXWKL-HTXOZCRQSA-N	252.354	1.327	30	1	CDEF	
O=C(NO)[C@H](Cc1ccccc1)C(=O)NCc1ccncc1	95572167	RVPIPYSTJHZFRC-CQSZACIVSA-N	299.330	1.062	30	1	CDEF	
C=CCNC(=O)[C@H]1C[C@@H]2Cn3c(nc4ccccc43)[C@@H]2N1C	13660586	FRRADMUJMLHDED-KCPJHIHWSA-N	296.374	1.714	30	1	CDEF	
O=c1ccc([N+](=O)[O-])c[c-]1/C=N/n1cnc2ccccc21	169688081	OUFYADNAOKQSFE-LZYBPNLTSA-N	281.251	1.906	30	1	CDEF	
C[C@@H](O)C=CC=CC(=O)CCC=CC(=O)NCC(C)(C)O	2356489368	VCHWCXNWUODMHE-CYBMUJFWSA-N	295.379	1.272	30	1	CDEF	
C[N+]1(CC#CCOC2=NOCC2)CCc2ccccc21	28872770	CZHPTAZVPYSNQM-UHFFFAOYSA-N	271.340	1.934	30	1	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2[C@@](C)(O)C=C[C@]12O	138767429	RXOIKFWKDNBHPU-YLHZTVIJSA-N	264.321	1.182	30	1	CDEF	biogenic
C[C@@H]1[C@H]2C[C@]3(CC(=O)O2)C(=CC(=O)[C@H]3C)[C@]1(C)CO	40430199	OZYHJADBOXHPLS-LVSZHXFLSA-N	264.321	1.472	30	1	CDEF	biogenic,in-vitro
Cc1cccc(NC(=O)CCCCC(=O)NO)c1	49067721	QJSROQKJUVLPRM-UHFFFAOYSA-N	250.298	1.999	30	1	CDEF	in-vivo
CC/C=C\C[C@@H]1C(=O)C(C(=O)OC)=C[C@H]1CC(=O)OC	96903806	VHJDPWYXHODLTH-OBOPVNRVSA-N	280.320	1.820	30	1	CDEF	
O=C1C[C@H]2C[C@@H]3O[C@@H]3[C@H]3c4cc5c(cc4C(=O)N1[C@H]32)OCO5	5846596	KDZJEULNTPVKAH-VPNJNLNJSA-N	299.282	1.041	30	1	CDEF	
C[C@@H]1[C@H](O)C[C@@H]2C(=O)C3=C(CC(C)(C)[C@H]3O)[C@]21C	2356326313	VXKRUQOEWHSKEZ-GPEHSABJSA-N	250.338	1.680	30	1	CDEF	
O=C1C=C(O)C[C@@H](c2ccc3c(c2)OCO3)[C@@H]1n1cncn1	101653157	NKLXQSXGCPFUTE-NHYWBVRUSA-N	299.286	1.746	30	1	CDEF	
COc1ccc(N(CC(=O)O)C(=O)[C@@H](C)CS)cc1	28261329	CKWPMDSGDFODRW-VIFPVBQESA-N	283.349	1.679	30	1	CDEF	
C/C(=N\NC(=S)N1CCCCC1)c1cnccn1	26964823	IHPHTDJAZKAECG-XNTDXEJSSA-N	263.370	1.561	30	1	CDEF	
C/C(=N\N=C(/S)N1CCCCC1)c1ccncn1	26976336	TWTBMAQCGYQFEW-XNTDXEJSSA-N	263.370	1.972	30	1	CDEF	
CCN(CC)c1cccc(NC(=O)C(=O)O)c1C#N	27863992	MQLRKORHXKNCDX-UHFFFAOYSA-N	261.281	1.428	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC(=O)C(=C)[C@H]21	32296540	ZFIYHRXIURBIFJ-WXDRJKLISA-N	262.305	1.390	30	1	CDEF	biogenic,in-vitro
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)CCC1=O	238769406	VESUKDMAKCGNIQ-BSRSEFTISA-N	262.305	1.701	30	1	CDEF	
N#Cc1cnc(C#N)c(NCc2cccc([N+](=O)[O-])c2)n1	95597683	MLIRSQLVCZZZFP-UHFFFAOYSA-N	280.247	1.740	30	1	CDEF	
CO[C@@]12C=C[C@@H](CC1)C(C)(C)[C@H]2OS(C)(=O)=O	5742307	KCSBUXDDPJMVRA-UMNHJUIQSA-N	260.355	1.722	30	1	CDEF	
CC/C(C)=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	13140357	AISHYVIQJANRFI-XFXZXTDPSA-N	285.325	1.967	30	1	CDEF	
NC(N)=NC(=O)c1ccc(-c2ccc(F)cc2F)o1	13642689	GMLWCYQPMIBNNT-UHFFFAOYSA-N	265.219	1.638	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@@H](C)C(=O)O[C@@H]3[C@@H]12	323248	YMUOZXZDDBRJEP-GXTNAYEGSA-N	262.305	1.390	30	1	CDEF	
C=C1C(=O)O[C@@]23CC(C)(C)[C@@H]4O[C@]42[C@H](C)CC[C@@]13O	102945277	VLJBPLOIFLPLAP-RWJXBOTDSA-N	264.321	1.567	30	1	CDEF	
O=C(C1CCCCC1)N(O)CCCP(=O)(O)O	103301472	VEVCAKFCBPUHGR-UHFFFAOYSA-N	265.246	1.352	30	1	CDEF	
C[C@H](S)C(=O)N1c2ccccc2C[C@@H]1C(=O)O	27320348	IDZOPVMUGVSSDZ-OIBJUYFYSA-N	251.307	1.347	30	1	CDEF	
CC=CC(=O)COC(=O)c1c(C)cc(O)cc1O	2356740448	KIMBFCFJDPSYCZ-UHFFFAOYSA-N	250.250	1.708	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1ccco1)C(=O)NCC#N	82065044	WJCFMXRCPPLZAK-JTQLQIEISA-N	263.297	1.064	30	1	CDEF	
O=C1CC[N+]2=Cc3ccccc3O[B@@-]2(c2ccccc2)O1	299844941	XIVQWSSPCHOGTH-KRWDZBQOSA-N	279.104	1.303	30	1	CDEF	
CCc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1[C@H]2O	299838654	NGBRYMGANCHZQY-HNNXBMFYSA-N	295.342	1.725	30	1	CDEF	
COC(=O)CC[C@@H]1CC(C)(C)C=C(C(=O)OC)C1=O	1772639790	BJYNSMVYRLUIMN-SECBINFHSA-N	268.309	1.654	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@]12O	13143497	CJLHTKGWEUGORV-NBVFDPJVSA-N	266.337	1.406	30	1	CDEF	endogenous,in-man
C#CCNC(=O)C1=C[C@H](C2CC2)C[C@H](OCCCCO)O1	13656534	ODTICEVIFWJTKS-DZGCQCFKSA-N	293.363	1.181	30	3	CDEF	
C[S@](=O)/C=C\C#C/C=C1\C=C[C@]2(CCCO2)O1	14593401	HGPOBYCDHSNTNP-AKRXBVROSA-N	250.319	1.859	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2[C@H]1CCC(=O)C[C@@]1(C)CC[C@H](O)O[C@H]21	14884278	LBKCMFUBEOROEX-KMCWBVRRSA-N	280.320	1.341	30	1	CDEF	endogenous,in-man
COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(C)cc3)[C@]12C#N	169294022	JNHCIKVGMVQAGZ-CFVMTHIKSA-N	296.330	1.430	30	1	CDEF	
C=CCOC1=C(OC(C)=O)[C@@H]([C@@H]2COC(C)(C)O2)OC1=O	1646910	NYGOHPXXZJYJOK-VHSXEESVSA-N	298.291	1.041	30	1	CDEF	
CC(=O)ONC(C(=O)C(C)(C)C)C(=O)C(C)(C)C	1649958	ZSADFVGZRUFVLY-UHFFFAOYSA-N	257.330	1.653	30	1	CDEF	
CC/N=c1\scc(C)n1N/C=C1/C=CC(=O)C(O)=C1O	100515417	SPTUCTIZZWVIHE-SXVFVBMKSA-N	293.348	1.673	30	1	CDEF	
O=C(CCCCCC[C@@H](O)C(=O)Nc1ccccc1)NO	28956997	PTCHWSHECFKLHK-CYBMUJFWSA-N	294.351	1.832	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)C[C@H](C)O)=CC[C@H]12	238769934	TVKYSIIBPQZNFW-PWHOCRISSA-N	266.337	1.572	30	1	CDEF	
N=C(N)NN=CC(=O)Nc1ccc(C(F)(F)F)cc1	299809257	KTXXXAURVUMKQO-UHFFFAOYSA-N	273.218	1.113	30	1	CDEF	
Cn1c(CCCC(=O)O)nc2ccc(NCC=O)cc21	299853039	DNAWFXKTBWXEGG-UHFFFAOYSA-N	275.308	1.591	30	1	CDEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2c(N)ncnc2[nH]1	587191536	RBPBMZLMWKIXAY-QMMMGPOBSA-N	280.291	1.947	30	1	CDEF	
CN(O)C(=O)C[C@@H](O)c1cccc(Br)c1	1857569658	XOCYAQHDFFMPDV-SECBINFHSA-N	274.114	1.720	30	1	CDEF	
O=C(O)[C@H]1c2ccccc2CCN1C(=O)CCS	5139031	ARBBMPDGVLNWHA-GFCCVEGCSA-N	265.334	1.517	30	1	CDEF	
C=CC[C@]12CCN(C)[C@H](Cc3ccc(O)cc31)[C@H]2O	169316815	PLDJUOIZEQTGBX-OAGGEKHMSA-N	259.349	1.827	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)[C@H](O)[C@]3(C)CC[C@@H]12	2356357404	QUADCEAWAPLLMB-OIMYUVIUSA-N	280.364	1.652	30	1	CDEF	
COC1=CC(=O)[C@H]2[C@H]3Cc4ccccc4[C@H]3[C@H]2C1=O	103011031	QKAJQOCEXLULNU-CJYSPXJISA-N	254.285	1.871	30	1	CDEF	
O=C1N[C@@H]2CCCC[C@H]2N=C1/C=N/Nc1ccccc1	103272713	XGJQSBZLILIUBS-VYBIZCNCSA-N	270.336	1.966	30	1	CDEF	
CSCCC/C(=N/O)SC[C@@H](N)C(=O)O	59211705	RHJXZAWQBJGJJP-PAOVOLMOSA-N	252.361	1.062	30	1	CDEF	in-vitro
CC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)[C@@](C)(O)[C@H]3C=C12	59589091	HVINNDCIJNSDHR-WBIUFABUSA-N	260.289	1.455	30	1	CDEF	biogenic,in-vitro
O=[N+]([O-])/N=C1/SCCN1Cc1cnc(F)c(Cl)c1	103287554	VWTSWPKMCBCVPH-UKTHLTGXSA-N	290.707	1.971	30	1	CDEF	
CC#CCOc1ccc(S(=O)(=O)CCS)cc1	28979334	ARGOMDGUBFAFLZ-UHFFFAOYSA-N	270.375	1.792	30	1	CDEF	
CC/C(=C\C(CNC(C)=O)=N\O)[C@@H](CC)[N+](=O)[O-]	27209028	TXGHPUOXNPVOJR-BRIOFDIYSA-N	257.290	1.344	30	1	CDEF	
CC(=CCO)C(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@]1(C)O	2356727128	HXWXSJDOBHMAOB-DOMZBBRYSA-N	266.337	1.417	30	1	CDEF	
COC1=C(C)C(=O)c2cc(OC)c(O)c(O)c2C1=O	73166836	BEFMRHZSTDQCFR-UHFFFAOYSA-N	264.233	1.406	30	1	CDEF	
C/C=C(/C)C(=O)OC/C=C\C#CC#C/C=C\C(=O)OC	34073204	BYGJMPLSVFUVSR-DZZGJHRVSA-N	272.300	1.788	30	1	CDEF	
Cc1ccccc1CNC(=O)[C@@H](CC(C)C)C(=O)NO	35269424	JBRDQNWBXUPGBO-CYBMUJFWSA-N	278.352	1.779	30	1	CDEF	
N#Cc1ccnc(Oc2nn(C3CC3)c3ncnc(N)c23)c1	1911574638	LEWOTMFIDXXVLV-UHFFFAOYSA-N	293.290	1.802	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C/C=C(/C)[C@@H](O)CCC(=C)[C@H]2O	40860582	OQLLMYANUCIQRY-AFGJSOHOSA-N	264.321	1.492	30	1	CDEF	
C=C[C@@]1(O)C[C@@H](O)[C@@]2(C(=O)OC)[C@H](C)CC[C@@]2(C)[C@@H]1C	95912213	WAYHXKJRUQBYON-GXQKSWCCSA-N	282.380	1.900	30	1	CDEF	biogenic,in-vitro
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@]1(C)O[C@H]1CCC(C)C	254130859	HEUGEMJVVOMBIB-CQJMVSDSSA-N	298.379	1.458	30	1	CDEF	
N#C[C@@]12[C@@H]3[C@H]4C[C@@H]5[C@@H]3[C@](O)([C@@H]3[C@H]5[C@@H]4[C@H]31)N2Cc1ccccc1	299815951	LTSIVNHXUOTKTL-SSPZCJPESA-N	290.366	1.841	30	1	CDEF	
C=C1C(=O)C[C@@H]2C(=O)[C@](C)(O)CC/C=C(\C)C(=O)C[C@H]12	299844438	NGDGGQBNWUIJEF-FOPVSULMSA-N	276.332	1.767	30	1	CDEF	
O=C1CCCN1CC#CCn1cnc2ccccc21	13823272	MGQWTIYMSGCIND-UHFFFAOYSA-N	253.305	1.662	30	1	CDEF	
C=C(C)[C@@H](O)Cc1c(OC)cc2oc(=O)ccc2c1O	14767858	LMUSYGSJXWROBU-NSHDSACASA-N	276.288	1.987	30	1	CDEF	endogenous,in-man
CC(C)OC(=O)N=C1NCC(c2ccccc2)CN1	27747226	QUIBJXWUZRLGAQ-UHFFFAOYSA-N	261.325	1.864	30	1	CDEF	
C#CC#CC(=O)c1ccccc1CC(=CC(=O)CCO)OC	2356383697	VKYWDXPCKHARDA-UHFFFAOYSA-N	296.322	1.530	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@@H](O)C[C@H]12	2356567064	GFWMTZUEXNGCDX-DGMCESFYSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@H](O)[C@H](C)[C@H](O)C[C@H]12	2356632675	GLYOYLKOLBGAMF-MEBFFEOJSA-N	266.337	1.572	30	1	CDEF	
CC(=O)N1Cc2cnnn2-c2ccccc2[C@@]1(C)C#N	61943124	NKSRLDJRWJZBAB-CQSZACIVSA-N	267.292	1.368	30	3	CDEF	
CCCCCCCCOC1=C(O)C(=O)O[C@H]1[C@H](O)CO	43241801	XWGDMLKNRUQEQP-PWSUYJOCSA-N	288.340	1.412	30	1	CDEF	
CC(C)C[C@H](NC(=O)N1CCC(C)CC1)C(=O)NCC#N	82065411	AOVLKELGGMEJOX-ZDUSSCGKSA-N	294.399	1.482	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@H](O)[C@@]3(C)C[C@H]12	238738388	BPUNWVGCTMEMKQ-IQXKZXBGSA-N	266.337	1.262	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=C[C@@H](O)[C@H]12	238734015	LHEKNORJBDXZLE-WWRXHXRLSA-N	264.321	1.038	30	1	CDEF	
CC#CC#C/C=C1\O[C@@]2(CCCO2)C[C@H]1OC(C)=O	238773274	KJCLIZWIRSAGDL-LPVIATNSSA-N	260.289	1.756	30	1	CDEF	
C=CC[C@@H]1C[C@@]23C[C@H](C(C)(C)O)O[C@]2(C[C@H]1O)OCO3	238748939	LDDJVKMZEOKUEY-FWZIUSJTSA-N	284.352	1.333	30	1	CDEF	
CC1=CC(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]1CO	5766804	VVTJHIHLGAFNHR-GZCFXPHUSA-N	252.354	1.927	30	1	CDEF	
C[S@@](=O)/C=C\C#C/C=C1\C=C[C@]2(CCCO2)O1	14593400	HGPOBYCDHSNTNP-CMVNNZOYSA-N	250.319	1.859	30	1	CDEF	endogenous,in-man
COc1ccccc1CNc1ncc(C(=O)NO)cn1	166719709	BZIHWBBROOOQPS-UHFFFAOYSA-N	274.280	1.216	30	1	CDEF	
COC(=O)[C@@]1(C)[C@]2(C)CC(=O)[C@@]1(O)CC1=C2C(=O)C[C@@H]1C	1857644511	AODYABWPUITGIN-MMYCCSMBSA-N	292.331	1.185	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H](O)CC[C@@]23C(=O)O[C@H]1[C@H]3O	2356393995	ZWKJYFGQYZANRE-IDMWBNCISA-N	266.337	1.406	30	1	CDEF	
CN(C)c1[nH]c(=O)c(C#N)c2c1CCN2Cc1ccccc1	8606833	GNHCWPDUQPKJES-UHFFFAOYSA-N	294.358	1.875	30	3	CDEF	
N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12C[C@H]3CC1C[C@@H](C3)C2	101087359	AUTFAIZVENWKKX-CCQVXWAESA-N	298.390	1.561	30	1	CDEF	
O=C(NO)[C@@H]1[C@H](c2ccccc2)[C@H]1c1ccnnc1	103251570	LEMVZYKUQHTIBM-JHJVBQTASA-N	255.277	1.479	30	1	CDEF	
CC#CC#CC=C1C=C[C@]2(OC=C[C@H]2OC(C)=O)O1	2356587079	XQVRVLVORPSYNU-CABCVRRESA-N	256.257	1.655	30	1	CDEF	
C=C1C(=O)O[C@@]23C[C@H]1[C@H](O)C[C@H](C)[C@@H]2CC[C@]3(C)O	2356686692	PATRHAXJDHVMQW-KVMADOOQSA-N	266.337	1.406	30	1	CDEF	
CC1(C)CC(=O)C2=C(C1)C(=O)[C@@H]1CO[C@@H]3OC(=O)C[C@@]213	2356757003	KUZQNRUYIPMTLI-ZXCZTKLOSA-N	276.288	1.161	30	1	CDEF	
O=C1C=CC=C/C1=C\NNC(=S)N[C@@H]1C[C@H]2C=C[C@@H]1C2	38167522	LJSZJOYPTHYFJC-SETDMCMXSA-N	287.388	1.499	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H](O)[C@@]3(C)CC[C@@H]12	85889146	QPXLDBMZJNDASA-XPGAZNKBSA-N	262.305	1.535	30	1	CDEF	in-man
CC(C)[C@H]1CC[C@]2(CO2)[C@H]2CC(=O)C(CO)=C[C@@H]21	85562427	IOSQWDUJWRSEER-CXTNEJHOSA-N	250.338	1.945	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@@H]2C	238768482	LWHRXFOPIDTJSG-FMWHRHKMSA-N	266.337	1.118	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1C(=O)[C@@H]3O[C@@]3(C)[C@H]12	254045328	IQFFYNSHANWLIR-DZKUHWLFSA-N	260.289	1.551	30	3	CDEF	
CO/N=C/c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	473154075	DWEDRRFAVLFHTQ-REZTVBANSA-N	297.266	1.854	30	1	CDEF	
CN1C(=O)N(C)[C@H]2[C@@H]1NC(=O)N2/N=C/C=C/c1ccccc1	1857643374	JVDDFCFRSFJJSE-OQUJGTGISA-N	299.334	1.360	30	1	CDEF	
COC1=CC(=C(S)N2CCCC2)C=C(OC)C1=O	104025427	FREQTFGHELXABM-UHFFFAOYSA-N	267.350	1.867	30	3	CDEF	
CCc1cc(C#N)ccc1N1C(=O)[C@@H]2[C@H](O)CCN2C1=O	28704403	GIKABKWZALVTMN-OLZOCXBDSA-N	285.303	1.022	30	1	CDEF	
CC(C=C[C@@]1(O)C(CO)=CC(=O)CC1(C)C)=CC(=O)O	2356516481	ZGHRCSAIMSBFLK-OAHLLOKOSA-N	280.320	1.222	30	1	CDEF	
CCCCCCCCN(O)N[C@@H](COC)[C@H](C)O	2356874172	YTOSQZCWPSINPI-STQMWFEESA-N	262.394	1.939	30	1	CDEF	
C=CCNC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])o1	45347589	NFOVKKXFAGGXOU-JRWPLQFESA-N	280.309	1.837	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@@]3(C)[C@@H](O)C[C@@H]12	238751825	GFWMTZUEXNGCDX-VMSGDOTNSA-N	264.321	1.733	30	1	CDEF	
C=CCOC(=O)C[C@]1(C)NCCc2c(C)ccnc21	963071843	LNDDSYISKFIYJI-HNNXBMFYSA-N	260.337	1.870	30	1	CDEF	
C=C(COC(=O)c1ccc(OC)cc1)C(=O)OC	1772652411	OEPUTKKODMDLBY-UHFFFAOYSA-N	250.250	1.581	30	1	CDEF	
O=C(O)CCC/N=C/[PH](O)(O)CCc1ccccc1	169717718	SAEGSBZKLAFBGI-SDNWHVSQSA-N	285.280	1.687	30	1	CDEF	
COc1cccc(O[C@@H](C)/C(C)=N/NC(N)=S)c1	103271162	GQIYLSGOFCKEOS-PFMRQGHBSA-N	267.354	1.672	30	1	CDEF	
C/C(O)=C1/C(=O)N[C@H](Cc2ccc([N+](=O)[O-])cc2)C1=O	103198260	BWJKBKKFCSBSQC-PAKSIRSJSA-N	276.248	1.037	30	1	CDEF	
N#Cc1cccc(-n2nnc(-c3cscn3)n2)c1	28371024	GEZRYKSGXUXPIZ-UHFFFAOYSA-N	254.278	1.657	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)O[C@H](O)[C@]3(C)C[C@H]12	2356415447	LTXGHOWMQPJVAT-PZYZAVGYSA-N	280.320	1.402	30	1	CDEF	
C#CCC[C@@H]1CC[C@H](C[C@H](O)[C@H](O)C#C)N2CCC[C@@H]12	2356760460	LGKRXMUNNVSPLB-UUAJXVIYSA-N	275.392	1.388	30	1	CDEF	
CCCCCCCCN[C@H]1C[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O	36349039	LKPDQDJZDVIQEG-KHMAMNHCSA-N	273.417	1.428	30	1	CDEF	
O=C(O)/C(O)=C\C=C/C(=O)c1ccccc1C(=O)O	30730493	LROHOEZLJWAKQY-TZFLZTJBSA-N	262.217	1.650	30	1	CDEF	in-vitro
C=C(CN[C@@H]1C[C@H](C(C)(C)C)CC[C@@H]1O)S(C)(=O)=O	40786370	QWDXOTHEEBDYFS-UPJWGTAASA-N	289.441	1.710	30	1	CDEF	
COCC(=O)Cc1nc2cc(C#N)cc(Cl)c2[nH]1	587563157	NJMOSMFXURAQTH-UHFFFAOYSA-N	263.684	1.846	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@]12O	5723516	CJLHTKGWEUGORV-UVGOUCATSA-N	266.337	1.406	30	1	CDEF	
CCN(CC)CCS/C(=N\O)c1nc(C)no1	28227591	JUMAYBXZTMUVES-BENRWUELSA-N	258.347	1.589	30	1	CDEF	
C[C@H]1CC=CC(=O)[C@@H]1C(=O)C[C@@H]1CCCN1CCCO	28644818	RQOOACKVJJWLLA-HEHGZKQESA-N	279.380	1.574	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]2[C@@H](O)C1	2356469762	AAROMMBBIIRPFB-FTWLFHFGSA-N	266.337	1.813	30	1	CDEF	
C=C1CC[C@@H]2C(C)=CC[C@@H]3[C@H](OC(=O)[C@]3(O)CO)[C@H]12	2356571700	ZLYAGNQILGTOEV-NTASLKFISA-N	264.321	1.184	30	1	CDEF	
COC(=O)C1=C2CC(C)(C)C[C@H]2[C@H](O)[C@]2(C)C[C@]12C=O	34316960	DFFUDJHJYIXSKR-LPGAHRBXSA-N	278.348	1.862	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@H](C(C)=CC[C@H]3O)[C@@H](O)[C@H]12	38526323	BICYHGOZXYLJIO-XFKURJONSA-N	264.321	1.182	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3[C@H](O)[C@H]12	220454028	FSVHIIPNYZDPPR-HWTDXWPBSA-N	262.305	1.390	30	1	CDEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@](C)(O)[C@H]2O[C@H]12	257659552	YFDIAFVTFRYMNI-CVRQRIFOSA-N	268.353	1.447	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(C)=C1C(=O)C=C(C)[C@H]12	257474416	LLUKLZVIROBDGI-AHLTXXRQSA-N	260.289	1.311	30	1	CDEF	
N=c1[nH]c2nc(C#Cc3ccccc3)nc-2c(Cl)[nH]1	587953369	JFFWUSHXRJULJR-UHFFFAOYSA-N	269.695	1.770	30	1	CDEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(O)nc(O)nc2[nH]1	587190458	JHMMUSNQDKNDSP-SSDOTTSWSA-N	297.274	1.776	30	1	CDEF	
CCON=C1CCN(C(=O)c2ccc([N+](=O)[O-])o2)CC1	1857650710	FQUKFPFLGDMFPT-UHFFFAOYSA-N	281.268	1.816	30	1	CDEF	
O=C1C=CC(=O)c2c1ncc1c2nc2sccn21	5975180	IIQCMJOPNYFMFY-UHFFFAOYSA-N	255.258	1.879	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@H](O)[C@@H]12	2356374750	FAIKGOKPMORPNZ-LHJQUBOMSA-N	294.347	1.095	30	1	CDEF	
[N-]=[N+]=Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C[C@H]1F	27523725	RWFNWWAXGHHLIS-DGAHNEANSA-N	279.235	1.386	30	1	CDEF	
O=C(/C=C/c1ccc(O)cc1)CCN1CCOCC1	27441817	KIVZOFGXFVRLSM-ZZXKWVIFSA-N	261.321	1.697	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1[C@@H]3O[C@@](C)([C@H]3O)[C@@H]12	38294795	YTVDEYRARRBPLE-WTWTUEHUSA-N	262.305	1.343	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@]3(/C=C/C(C)=O)O[C@@H]3C[C@@H]12	34332553	NGAVJIMZMAIVPV-LVQLYIDSSA-N	262.305	1.797	30	1	CDEF	
C=C(C)[C@@H](O)COc1cc2ccc(=O)oc2c2c1OCO2	197932930	VWFRVIMLJHMPTJ-JTQLQIEISA-N	290.271	1.838	30	1	CDEF	
CCOC(=O)/C(C#N)=N\Nc1cc(OC)ccc1OC	13111392	FGNCSJNQEIJAKF-WJDWOHSUSA-N	277.280	1.558	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H](C)C(=O)C[C@@H]12	13326732	ZAPNUFCAIXITRW-LURCJCSMSA-N	264.321	1.326	30	1	CDEF	in-man
O=C(NO)c1cnc(NC2(Cc3ccccc3)CC2)nc1	166765331	SQJRTGYZPWGBQM-UHFFFAOYSA-N	284.319	1.783	30	1	CDEF	
CCC=C(C)C(=O)C[C@H](O)C[C@@H]1CCC(=O)NC1=O	2356439680	ZMMFJEPVGYCTIN-WDEREUQCSA-N	267.325	1.106	30	1	CDEF	
CC(=O)N1/C(=N\C#N)N[C@H]2C[C@H]1Cc1ccccc12	103204595	ISDLUCKGQHPNTF-YPMHNXCESA-N	254.293	1.331	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC3=C[C@@H](OC3=O)[C@H]12	2356454853	ZJYZCTMFZPNBLL-QZFQBQFPSA-N	278.304	1.357	30	1	CDEF	
C[C@@H](CS)C(=O)N1C(=O)[C@H]2CCCC[C@H]2[C@H]1C(=O)O	28096369	SZZIPICGSZDZRE-JXUBOQSCSA-N	285.365	1.181	30	1	CDEF	
COC(=O)/N=C1/NC[C@@H](c2cc(F)ccc2F)N1	27654515	WDBCIKBJISOGJW-VIFPVBQESA-N	255.224	1.321	30	1	CDEF	
C=C1C(=O)C[C@H]([C@](C)(O)CCC=C(C)C)[C@@H](O)[C@@H]1O	2356504025	CBBNBHQRNCDHQF-ZGKBOVNRSA-N	268.353	1.351	30	1	CDEF	
COC(=O)[C@]12O[C@]1(C)[C@]13CC[C@H](C)[C@@H]1CC[C@]3(C)[C@H]2O	2356517361	HNLUKFKXMSMLSA-LTNRXXPFSA-N	280.364	1.894	30	1	CDEF	
C=C1CO[C@]2(O)C[C@H](C)C3=C(C[C@@](C)(CO)C3)[C@]12O	2356720459	AUSSNWVQWKASCI-ISGRIPCHSA-N	266.337	1.121	30	1	CDEF	
C=CCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@@H](C)CN2	82211522	MMDMSCYPPGXQMH-VIFPVBQESA-N	276.340	1.004	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)CCC[C@]3(C)C[C@H](O)[C@@H]12	238746230	SMXXWUSRCLDQCE-NMAMFNKQSA-N	266.337	1.406	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H](O)[C@@]3(C)CC[C@H]12	257524542	QPXLDBMZJNDASA-WRPZCXLFSA-N	262.305	1.535	30	1	CDEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1cnc[nH]c1=N	587903181	MDYIJBKPBLCZMF-UHFFFAOYSA-N	259.696	1.951	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3CC[C@]2(C)[C@H](O)CC1=O	13321050	RARZBOWMYCHUMB-YLVNVKBCSA-N	264.321	1.614	30	1	CDEF	in-man
COC(C[C@@H]1O[C@H]1[C@@H](O)[C@@H](C)OCc1ccccc1)OC	13879080	SUCMYWUMZFCVRZ-SHPPOPEUSA-N	296.363	1.729	30	3	CDEF	
COC1=C(C(C)=O)C(=O)[C@](C)(C=CC=C[C@H](C)O)O1	2356431532	VDFINAVPDXADRJ-XPTSAGLGSA-N	266.293	1.285	30	1	CDEF	
C=C(C)[C@]1(O)CC[C@@]2(C)[C@@H](C1)[C@@H](C)C[C@@H](O)[C@H]2O	2356324655	SOPONZDWEJCIPZ-SAAWNECCSA-N	254.370	1.862	30	1	CDEF	
C=CCOC[C@@H](O)C[S@@+](O)Cc1ccccc1	3680892	GTPMQRAAVRKHGG-CXAGYDPISA-N	255.359	1.841	30	1	CDEF	
CC(C)C[C@H](NC[C@H](S)[C@@H](N)CC(C)C)C(N)=O	26276479	HPJMFOLAHUHQTQ-SRVKXCTJSA-N	275.462	1.148	30	1	CDEF	
N#CCNCc1ccc2c3c(c(=O)[nH]c2c1)CCCN3	118734434	VGUXRTGWGOGYFO-UHFFFAOYSA-N	268.320	1.499	30	1	CDEF	
COc1cc([C@@H]2O[C@H]2CO)ccc1OC(=O)C(C)C	2356533827	ANYWMXKIXPPVQG-STQMWFEESA-N	266.293	1.689	30	1	CDEF	
C=C1[C@@H](C(=O)O)[C@]2(C)CCC[C@@](C)(C(=O)O)[C@H]2C[C@H]1O	2356720322	XEHJYBQKYQRULM-CDYMVBJSSA-N	282.336	1.905	30	1	CDEF	
C=C[C@H](CO)[C@@H]1CCN2CC=c3c([nH]c4ccccc34)=C2C1	2356834939	UEAMQCIIGBDLBI-ZIAGYGMSSA-N	294.398	1.577	30	1	CDEF	
CC(=O)NCCCO/N=C\c1cccc(C(=O)O)c1	45299406	DXPQVTYOZBUFBQ-DHDCSXOGSA-N	264.281	1.262	30	1	CDEF	
NC(N)=NC(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	45229358	NENGJBMERRTKKS-UHFFFAOYSA-N	257.637	1.054	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/[C@@H](O)C[C@@]3(C)O[C@H]3C[C@H]12	238766039	PRFWDFBVAWMKOR-FQIAGYDQSA-N	264.321	1.733	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2CC(=O)C(=C)CCC1=O	238768262	MWCMZIABKUJRHJ-RISCZKNCSA-N	260.289	1.909	30	1	CDEF	
C/C1=C\CC[C@@]2(C)O[C@H]2[C@@H](O)[C@H]2[C@H](C1)OC(=O)[C@H]2C	238741124	YFVKYLMZTBOJPV-GLOMIPSOSA-N	266.337	1.813	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)C=C[C@@](C)(O)[C@H]3C[C@H]12	238768451	SEHWANFWBQNVNV-IUPFNGILSA-N	262.305	1.390	30	1	CDEF	
C[C@H]1CCO[C@H](c2nc3nc(C#N)c(C#N)nc3[nH]2)C1	586917313	PSLVVCAWRMZMSL-XVKPBYJWSA-N	268.280	1.584	30	1	CDEF	
N#CCc1ccc(NC(=O)[C@H](C#N)C(=O)C2CC2)cc1	169714966	CNIGWACYSJNCRP-CYBMUJFWSA-N	267.288	1.810	30	1	CDEF	
CCCCNC(=O)[C@@H]1C(=O)N(O)C(=O)c2ccccc21	204598317	QQULFDYXVFUAMK-LLVKDONJSA-N	276.292	1.058	30	1	CDEF	
N#CCNC(=O)[C@H](CC1CC1)NC(=O)c1ccc(F)cc1	1857752305	ILNQQBJMSHRGQJ-ZDUSSCGKSA-N	289.310	1.364	30	1	CDEF	
CON=C1[C@H](O)CN2CC[C@@]3(CCCC3(C)C)[C@H]12	2356413336	XKFYWOVDSMQALI-OSMZGAPFSA-N	252.358	1.634	30	1	CDEF	
CCCCC[C@@H](O)[C@H](CC=O)SC[C@H](N)C(=O)O	58638573	SALPDUSHMTYYOH-AXFHLTTASA-N	277.386	1.030	30	1	CDEF	in-vitro
O=C1CN(/N=C/c2ncc(-c3ccccc3)o2)C(=O)N1	26579610	BXLQSDRCMRVOAC-VIZOYTHASA-N	270.248	1.227	30	1	CDEF	
N#Cc1cccc(Cn2ccc(C(=O)CC(=O)C(=O)O)c2)c1	28525546	SCUITMWZAYHKIB-UHFFFAOYSA-N	296.282	1.635	30	1	CDEF	
CC=C1[C@H]2Cc3nc(O)ccc3[C@@]1(N)C[C@]1(C)O[C@@H]21	2356574935	UJZQEHWESNKDAA-RJZDVZATSA-N	258.321	1.621	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@H](O)[C@@H]12	2356624910	SYSSJSZLJSTGFH-GGAZOKNXSA-N	264.321	1.733	30	1	CDEF	
O=C(O/N=C/c1cc(F)ccc1F)N1CCOCC1	38276976	MIKYPTDDTGWVDJ-OVCLIPMQSA-N	270.235	1.768	30	1	CDEF	
C=C1[C@H]2[C@H](CO)[C@H]3CCC[C@]1(C)[C@@]3(C=O)[C@@H]2OC	85546499	BAGCUEZMLLBELR-JSLGZRHDSA-N	250.338	1.801	30	1	CDEF	biogenic,in-vitro
CCCCCCC[C@@H](O)C#CC#C/C=C\OC[C@@H](O)CO	85772664	UQBZQMCQRZYTLU-WQEVNMHISA-N	294.391	1.598	30	1	CDEF	
O=C(NO)c1cnc(NCc2cccs2)nc1	145977879	UBISJNAVSWKGMD-UHFFFAOYSA-N	250.283	1.269	30	1	CDEF	
CC1=C2C[C@]3(C)C(=C[C@]2(O)OC1=O)C(=O)CC[C@H]3C	148136179	HIHQWOMFLLVLEQ-YIUPMNOESA-N	262.305	1.884	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C[C@H](O)O[C@@H](O)[C@@]3(C)C[C@H]12	238749451	PYINVOHSOZSEPB-LXGUFEOVSA-N	282.336	1.194	30	1	CDEF	
CCOC(=O)[C@]12CCC(=O)C=C1[C@@H](C)C(=O)CC2	1633436	OQOBRHHHMIBADZ-OTYXRUKQSA-N	250.294	1.824	30	1	CDEF	
C=C(C(=O)O)[C@H](CCCCCCOC(C)=O)C(=O)O	2356327852	KGTVAJSWHXHSPP-NSHDSACASA-N	272.297	1.842	30	1	CDEF	
CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)NCCO	102170270	YOFPTBKZMZZTOI-RRNNCXACSA-N	251.326	1.213	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C=C(C)CC[C@@H]1O)OC(=O)[C@H]2C	2356419077	GRUOWKYRKACQKC-HTVCTNPSSA-N	266.337	1.572	30	1	CDEF	
NS(=O)(=O)c1cccc(C#Cc2ccccc2)c1	34867547	OCAOEAYUHKXMOH-UHFFFAOYSA-N	257.314	1.734	30	1	CDEF	
COC[C@@H](C)N/C(=N\O)c1cccnc1OCC(C)C	72101489	DTPAYEWTBNDGLR-LLVKDONJSA-N	281.356	1.877	30	1	CDEF	
COc1ccc(C/C(=N\O)C(=O)NCCS)cc1OC	44091382	RMUZEQHUFXOWEH-XNTDXEJSSA-N	298.364	1.123	30	1	CDEF	
C=C1CCC[C@@]2(C)O[C@H]2[C@@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C1	238742321	LZDOEHZQRDPRNX-WHRXGGIHSA-N	264.321	1.733	30	1	CDEF	
C[C@H]1C(=O)C=C2C[C@@H](O)CC[C@@H]2[C@H]1CCC(=O)O	141246237	VKHRBGNIUZWZIQ-QTKMDUPCSA-N	252.310	1.774	30	1	CDEF	
CCCCCCCCCC[C@H](O)[C@@H](O)[C@@H](N)CO	257519717	QDBLJDVWLXPWOQ-IHRRRGAJSA-N	261.406	1.559	30	1	CDEF	in-vitro
O=c1nc2[nH][nH]cc-2c(N/N=C/c2cccc(Cl)c2)n1	1772641974	LIXMTGZQYVUZFB-LHHJGKSTSA-N	288.698	1.697	30	1	CDEF	
C[C@@H]1CN1C1=CC(=O)c2c(cc3n2C[C@@H]2C[C@@H]32)C1=O	169315803	DVFNHCFGOPBJTK-BHWMRUFJSA-N	254.289	1.572	30	1	CDEF	
CN(C)C(=O)c1cn(-c2ccc(C(=O)O)cc2)cc1C#N	200822186	COMWVCGBIDLIQW-UHFFFAOYSA-N	283.287	1.749	30	1	CDEF	
C[C@]1(C(=O)NCCC#N)CON=C1c1ccccc1	2459514	YVJVYTNYKYZHQI-AWEZNQCLSA-N	257.293	1.457	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1C[C@@H]1[C@H](CC[C@]1(C)O)[C@@]1(C)O[C@H]21	2356394740	FRZROEXQZHRNOE-LWQZSVMYSA-N	266.337	1.503	30	1	CDEF	
Cn1cc(-c2nc(C(N)=O)cs2)c2c1C(=O)C=CC2=O	26149704	VNDCRQNACPMFNR-UHFFFAOYSA-N	287.300	1.183	30	1	CDEF	
CCNC(=O)[C@H]1CCCN(C(=O)c2cccc(C#N)c2)CC1	61895762	YPLFXHUSZAFVNE-AWEZNQCLSA-N	299.374	1.937	30	3	CDEF	
CC(C)COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N	82061289	WKNVYBNPXWOEJP-NSHDSACASA-N	269.345	1.423	30	1	CDEF	
COc1cc(CO/N=C/[C@@H]2CN3CC[C@H]2C3)on1	49175233	JQBILJSZEQAZCP-WMSUZZNGSA-N	251.286	1.137	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)C(C(=O)C[C@H](C)O)=CC[C@@H]12	238762283	CZMFDZNSEYDGKS-COPCRZHJSA-N	264.321	1.781	30	1	CDEF	
C[C@]1(O)C[C@H]2CC(=O)C3=CCCN4CCC[C@@]32[C@]4(O)C1	238746857	NRCKHAVZPRFWJU-IPOQPSJVSA-N	277.364	1.221	30	1	CDEF	
C=C(C)CSC1=CC(=O)C(NC[C@H](C)O)=CC1=O	1857754345	JHCYZPPSVMLIBV-VIFPVBQESA-N	267.350	1.186	30	1	CDEF	
C#CC[C@@H](CCC)OC[n+]1ccn(C)c1CN=O	169713032	GGVNXNZKUIQXTK-LBPRGKRZSA-N	250.322	1.745	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H]3[C@](C)(O)CC[C@@H]12	166924429	ZHDDWGCKBPKENN-UKKPDTPPSA-N	264.321	1.326	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)[C@](C)(O)[C@@H]3C=C12	2356353090	HVINNDCIJNSDHR-IFUGULHKSA-N	260.289	1.455	30	1	CDEF	
CNC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@H]1[N+](=O)[O-]	3931998	QOYSEPPKGYBLOV-KWQFWETISA-N	297.698	1.157	30	1	CDEF	
Cc1cc2c(cc1C)[n+]([O-])c(-c1ccco1)c(C#N)[n+]2[O-]	58512445	SWRFZVZFIFBMLF-UHFFFAOYSA-N	281.271	1.855	30	1	CDEF	
O=C1C(O)=C(O)O[C@H]1[C@@H]1COC2(CCCCC2)O1	101252173	VXBCSXVPHPTEKK-XVKPBYJWSA-N	256.254	1.315	30	1	CDEF	
C[S@+](CCc1ccccc1)CC[C@@H](N)C(=O)O	28259596	LZFVPKBHWZBWSF-PXAZEXFGSA-O	254.375	1.279	30	1	CDEF	
C=C[C@](C)(O)CC[C@@H](O)[C@](C)(O)CCC=C(C)CO	2356564440	OXUCICPIXVUUAY-QLFBSQMISA-N	272.385	1.534	30	1	CDEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)[C@@H](O)CC(=C)[C@@H]2[C@@H]1O	238786808	GJFLKNRHCVYMLQ-BBZRCZKMSA-N	252.354	1.638	30	1	CDEF	
COc1ccc(/C(CCCC(=O)O)=N/NC(N)=S)cc1	1857644312	XKCHNBCAWVDHHO-RVDMUPIBSA-N	295.364	1.487	30	1	CDEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccn2)C1	1857606199	QKDGYPVVCSJYBU-SEJMYLSOSA-N	277.324	1.229	30	1	CDEF	
CO/N=C/C(=O)c1ccc(OC/C=C(\C)C(=O)OC)cc1	1857630350	YPJQBRIBJDKYFZ-AIEDVMPDSA-N	291.303	2.000	30	1	CDEF	
CC=C(Cl)C1=CC(=O)[C@]23C[C@H]2C(C)(C)O[C@]3(O)C1=O	2356476185	CQHWXFJMBUFHLX-QCZZGDTMSA-N	282.723	1.711	30	1	CDEF	
CC1(C)CC(=O)C(/C=N/[C@H](CC(=O)O)C(=O)O)=C(O)C1	8462705	YSWASOAXOPQPTR-RWNYKPJXSA-N	283.280	1.186	30	1	CDEF	
CNC1=CC(=O)c2c(OC)cc(COC)cc2C1=O	28367314	SQDNKMGTKFJMDA-UHFFFAOYSA-N	261.277	1.324	30	1	CDEF	
C=C1[C@H]2CC(C)(C)[C@@H]2[C@@H](O)[C@@H](O)C(C)=CC[C@H]1O	2356580103	OHURBGRPTJSBFL-PEBLQZBPSA-N	252.354	1.638	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@H](C)[C@@]13OC(=O)C[C@H]1[C@@]23C	195473946	XCWJSHURQAZVSN-PUFUHYJSSA-N	262.305	1.836	30	1	CDEF	
COc1ccc(-n2cc(C3(O)C=CC(=O)C=C3)nn2)cc1	82156917	CSOOQBOMPCHVGD-UHFFFAOYSA-N	283.287	1.159	30	1	CDEF	
O=C(NO)[C@H](Cc1ccccc1)C(=O)NCc1ccccc1	13777232	WKIMWNKNDQXNCK-OAHLLOKOSA-N	298.342	1.667	30	1	CDEF	in-vivo
CCCC[C@@H]([C@H](O)C(=O)NO)[S@@](=O)c1ccccc1	13808971	AEGBDHPHKYWPSA-SYTFOFBDSA-N	285.365	1.219	30	1	CDEF	
COc1cc(O)c2c(=O)oc(C[C@@H]3O[C@H]3C(C)=O)cc2c1	2356334550	JKHQGQJTVDBEGA-JSGCOSHPSA-N	290.271	1.406	30	1	CDEF	
N#CCCn1c(=O)cnc2cnc(Oc3ccccc3)nc21	4238603	ZZHMRFHEKUXLHS-UHFFFAOYSA-N	293.286	1.892	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(C(=O)OC)CC[C@H]12	2356450489	WMFALZHZUSDAPF-MRVWCRGKSA-N	294.347	1.756	30	1	CDEF	
COC1=C(N)C(=O)c2c(ccnc2Cc2ccccc2)C1=O	29489646	CZORNVYUIHYIBZ-UHFFFAOYSA-N	294.310	1.868	30	1	CDEF	
CC#Cc1cnn2c(N)cc([C@H]3CCCNC3)nc12	60327794	INYWDKXOTYZOJX-JTQLQIEISA-N	255.325	1.150	30	1	CDEF	
CC1=C(O)C(=O)[C@]2(O)C[C@@H]3C[C@](C)(C(=O)O)C[C@@H]3[C@]12C	2356584906	WWSCHJNVBFNZCH-KBZKQINZSA-N	280.320	1.659	30	1	CDEF	
CC1=C[C@@H]2O[C@]23C1=CC1=C(C)C(=O)O[C@@]1(N)C[C@H]3C	2356797962	ORCDNSKNLDVBMC-RIACMSHESA-N	259.305	1.578	30	1	CDEF	
O=C(O)CCCNC(=S)N/N=C/c1ccccc1O	40876387	USSFSAIUVNDJOD-RIYZIHGNSA-N	281.337	1.055	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](C[C@H]12)[C@@H](C)C(=O)[C@@H]1O[C@@H]13	238773128	ILXNJGJFJRUHHW-SCFIGUJISA-N	262.305	1.487	30	1	CDEF	
O=C1C=C(SCCO)C(=O)c2c(O)cccc21	96914781	AIGQYMVFADNLKH-UHFFFAOYSA-N	250.275	1.381	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)C[C@@H]3O	238769578	XXEZBUQSFPDVPL-KVNBTJPBSA-N	278.348	1.716	30	1	CDEF	
O=C(O)/C(O)=C/C(=O)c1ccc(N2CCOCC2)cc1	1857631113	QGWJHGMJRGIXIM-LCYFTJDESA-N	277.276	1.232	30	1	CDEF	
C/C(=N\NC(=S)N1CCOCC1)c1ccccc1N	1857771628	VPYSBYOOVGMGHL-XNTDXEJSSA-N	278.381	1.200	30	1	CDEF	
C=C1C(=O)C[C@H]2C(=O)[C@](C)(O)CC/C=C(/C)C(=O)C[C@@H]12	5831602	NGDGGQBNWUIJEF-QAJOPUKQSA-N	276.332	1.767	30	1	CDEF	
CC(=O)/C(=N/Nc1cccc(C)c1)N1CCOCC1	15974541	ZMYXBSWWXGXQOP-PEZBUJJGSA-N	261.325	1.642	30	3	CDEF	
C[C@@H](NO)C(=O)/C(=C/N1CCCCC1)CN1CCCCC1	169686937	XIDCRZNICOTORZ-FQZGENGWSA-N	295.427	1.779	30	1	CDEF	
C=CCn1c(O)c(C)s/c1=N\N=c1/scc(O)n1C	169693532	GOJRMCNDIMTXOB-MIMPSMLTSA-N	298.393	1.272	30	1	CDEF	
Nc1nonc1C(=N[C@H]1CCCc2ccccc21)NO	1857576914	REYXPMSLAPYHAV-JTQLQIEISA-N	273.296	1.455	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(CO)O[C@@H]3C[C@@H]12	2356412725	YRFJFVZZYRWHRF-VMCMIOBHSA-N	252.354	1.880	30	1	CDEF	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@H]21	195357267	HQTCRHINASMQOA-GSZZWUTPSA-N	264.277	1.239	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)NCC#N	82065004	IAIYCKCUKIBPEW-AWEZNQCLSA-N	298.346	1.343	30	1	CDEF	
C[C@H]1C[C@@](C)(O)C/C(=C\CC2CC(=O)NC(=O)C2)C1=O	147295141	WAXVPLDGZOMSHG-LAWULYIASA-N	279.336	1.106	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3[C@@H](O)[C@@H]12	238767538	BBEPGWFWXZIKER-VMOOEMLUSA-N	262.305	1.390	30	1	CDEF	
C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@@H]1[C@@H](C)CCC	473249653	XQOKDPZKQJYKMM-DMDPSCGWSA-N	283.393	1.889	30	1	CDEF	
CCc1c(CCO)nnn1Cc1cccc(C#N)c1	653865335	JIVQPAIEJPSIHK-UHFFFAOYSA-N	256.309	1.295	30	1	CDEF	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccccc2)NC(=NC#N)N1	1772625116	VIAPFWBDABBTRL-CQSZACIVSA-N	298.346	1.983	30	1	CDEF	
C#CCN(C)CCc1cccc(OC(=O)N(C)C)c1	13492331	XFPHEDHECANCFF-UHFFFAOYSA-N	260.337	1.855	30	1	CDEF	
N#CC1(NC(=O)c2ccc3c([N+](=O)[O-])ccc(O)c3n2)CC1	1857757734	DSTGJYNMVIWQMO-UHFFFAOYSA-N	298.258	1.635	30	1	CDEF	
C=CC[C@]1(O)C[C@H]2C[C@@H](C(C)(C)O)OC2=CC1=O	2356417091	PQDCOKRPDKAYGB-LQJRIPTKSA-N	252.310	1.326	30	1	CDEF	
Cc1ccc(/C=N/NC(=S)N2CCNCC2)cc1	103199272	OLUJTYXIKDCBLD-XNTDXEJSSA-N	262.382	1.109	30	1	CDEF	
COCCOCn1cc(C#N)c2c(S)ncnc21	27098915	OUKFQKLACHNWNJ-UHFFFAOYSA-N	264.310	1.212	30	1	CDEF	
CCNc1ncnc2c1c(C#N)cn2COCCOC	27094880	ZXUHXYMTFMAMSF-UHFFFAOYSA-N	275.312	1.355	30	1	CDEF	
C#CCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1	103270370	ZARJVZONCZUXPC-UHFFFAOYSA-N	272.256	1.982	30	1	CDEF	
C[C@H](S)C(=O)N1[C@@H](C(=O)O)C(C)(C)SC1(C)C	27878172	UETZGWCYUYXDHY-BQBZGAKWSA-N	277.411	1.848	30	1	CDEF	
C=C[C@@H]1CC[C@]2(O)[C@](C=C)(C1)C[C@]1(O)C[C@H](O)CC[C@@]12O	2356456990	YZVWXMHQIMVSCM-FFWIBEFTSA-N	294.391	1.287	30	1	CDEF	
CC1(C)C[C@@H]2C(=O)C(CO)=C3C[C@H](O)[C@]3(C)[C@H]2C1	2356495703	BIZNZTIDYPAEDE-REXDEQPNSA-N	250.338	1.681	30	1	CDEF	
C=C[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O	2356705118	WBUJALCHSNKAMZ-GMOBBJLQSA-N	272.341	1.236	30	1	CDEF	
COc1ccc(C/N=C(\C)[C@@H](C#N)C(N)=O)cc1OC	36043193	ISZWXSZJTOVKOK-LBFZPMSMSA-N	275.308	1.290	30	1	CDEF	
C[N@+]1(CC#CCOC2=NOCC2)CCc2ccccc21	253664413	CZHPTAZVPYSNQM-SFHVURJKSA-N	271.340	1.934	30	1	CDEF	
COc1ccc(CC(=O)N=C2C(=[N+]=[N-])C(C)=NN2C)cc1	377844971	WYRDBUMLOBFBRL-UHFFFAOYSA-N	285.307	1.155	30	1	CDEF	
CC#Cc1nc2ccc(CN3CCOCC3)cc2[nH]1	587953072	FNOIWVNSVLTZTL-UHFFFAOYSA-N	255.321	1.767	30	1	CDEF	
N#Cc1ccc2nc(-c3cnc(N)c([N+](=O)[O-])c3)[nH]c2c1	587268372	UCSLGUNNAIYKAN-UHFFFAOYSA-N	280.247	1.987	30	1	CDEF	
O=C(NO)[C@H]1COC(c2cc(F)cc(C(F)(F)F)c2)=N1	13474915	MJMYJVBFJHRDQH-MRVPVSSYSA-N	292.188	1.495	30	1	CDEF	
CCN(CC#N)C(=O)[C@@H](N)C12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	100383874	CUWIFARYEDKKRP-YYVONYOCSA-N	291.395	1.017	30	1	CDEF	
COC(=O)[C@@H]1C[C@@H]2C(=O)C=C[C@@H]1N2Cc1ccccc1	101764379	VMMQYTHXDMPLMX-HZSPNIEDSA-N	271.316	1.558	30	1	CDEF	
CC(=O)C1=C2C=C[C@](C)(O)[C@H](O)[C@H]2[C@H](C(C)C)C1	2356823088	GITNNEAKNBOKRN-MYPMTAMASA-N	250.338	1.846	30	1	CDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)NCCc1ccccc1	35269430	WODYKKMWHBZSIB-CYBMUJFWSA-N	278.352	1.513	30	1	CDEF	in-vivo
N#C[C@H](C(=O)C(F)(F)F)c1nnc2n1CCCCC2	38149242	TZFBKUYPCSKGRO-SSDOTTSWSA-N	272.230	1.743	30	1	CDEF	
CC(=O)[C@H]1C(=O)CC[C@]23O[C@H]2[C@@H](O)C[C@H](C)[C@@]13C	140522190	DCQOYCOHCRMNKO-OLRRUHQASA-N	252.310	1.099	30	1	CDEF	
COc1c(O)cc2c3c1CCN[C@H]3CC21C=CC(=O)C=C1	238748887	GLWVGAAEPZZRIU-ZDUSSCGKSA-N	283.327	1.924	30	1	CDEF	
C=C[C@@H](O)[C@H](O)CNC12CC3CC(CC(C3)C1)C2	653768369	PUAYAGZVYBCOPO-SMJZJUTESA-N	251.370	1.453	30	1	CDEF	
COC(=O)C[C@H]1C(=O)C=CN(Cc2cccs2)C1=O	958029491	JAYCDCZBJRQKOU-JTQLQIEISA-N	279.317	1.352	30	1	CDEF	
CC[C@@H](C)[C@H](/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O	8680428	DIEXOJXCUSCRFH-GOTUDJMTSA-N	285.296	1.636	30	1	CDEF	
N#Cc1c(N)c(Cl)c2nc(N)nc(N)c2c1Cl	58534873	VVAGCXDLBLWBBR-UHFFFAOYSA-N	269.095	1.555	30	1	CDEF	
O/N=C/c1ccc[n+](C/C=C\C[n+]2ccccc2/C=N/O)c1	28902459	WRLMPHDJRHRBSA-ONIZNANUSA-P	298.346	1.134	30	1	CDEF	
COC1=CC(=O)c2c(c(CO)c3n2C[C@H]2C[C@@H]32)C1=O	26396964	JFOGNEWHZPEIPN-RNFRBKRXSA-N	259.261	1.007	30	1	CDEF	
CN=C1NC(=Cc2c[nH]c3ccccc23)C(=O)N1C	2356643877	JYSZFLKTAHSXMS-UHFFFAOYSA-N	254.293	1.556	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1ccoc1)C(=O)NCC#N	82065016	PZYKQNMTPKDSIZ-NSHDSACASA-N	263.297	1.064	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](O)CC(=O)[C@H](C)[C@@H]21	238755897	CDBASCXKUBOQGK-VGWZMKPKSA-N	264.321	1.470	30	1	CDEF	
COc1ccc(Cn2c(N)c(C#N)c3c(N)ncnc32)cc1	5853899	JZQWIVMGYZPLKP-UHFFFAOYSA-N	294.318	1.524	30	1	CDEF	
O=C1C=C/C(=C/NNc2nccs2)C=C1[N+](=O)[O-]	13110668	HLHOLZGXKSVVQP-SREVYHEPSA-N	264.266	1.243	30	3	CDEF	aggregator
O=C(C[C@H](c1ccco1)S(=O)(=O)c1ccccc1)NO	13808893	DMWCYVXMKJIAHW-GFCCVEGCSA-N	295.316	1.690	30	1	CDEF	
C=C(C)[C@H](O)Cc1c(OC)cc2oc(=O)ccc2c1O	14767856	LMUSYGSJXWROBU-LLVKDONJSA-N	276.288	1.987	30	1	CDEF	endogenous,in-man
CCCC[C@]1(C)C=C/C(=C2/C(=O)O/C(=C\C(=O)O)C2=O)O1	1625043	NPKYNQPMKHIDCY-WQKHGGJESA-N	292.287	1.870	30	1	CDEF	
CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccccc2)NC1=O	1857598030	MOJTUKGRNRYTHI-SSUFTNFISA-N	259.305	1.811	30	1	CDEF	
COc1ccc(N2C(=O)[C@H]3CC4=CC(=O)C[C@H]4[C@H]32)cc1	6484374	RHAFEQMMAZZUSG-QLFBSQMISA-N	269.300	1.946	30	1	CDEF	
C=C1CC[C@H](O)[C@@H]2C[C@]3(O)OC(=O)[C@H](C)[C@@H]3C[C@]12C	2356620434	SDSNQAZBYSPPHG-DONFBDJXSA-N	266.337	1.611	30	1	CDEF	
C=C(C)C#C[C@@H]1C[C@@H]2O[C@H](C(C)(C)O)C[C@]23O[C@H]3[C@H]1O	2356722966	UZRDNRMSDRDSPO-JCIWRNDVSA-N	278.348	1.013	30	1	CDEF	
C=CCN1C(=O)C(=C)S/C1=N\N=C1/SCC(=O)N1C	89469779	CKJDNWGVFYRBDB-MIMPSMLTSA-N	296.377	1.094	30	1	CDEF	
N=C(N)N/N=C\C(=O)Nc1cccc(C(F)(F)F)c1	45192408	KFIOATISSOZXAZ-BNCCVWRVSA-N	273.218	1.113	30	1	CDEF	
C=CCc1nc(C(=O)NCC(=O)O)c(O)c2ccccc12	96174467	ZAOVMTNYAPSHFW-UHFFFAOYSA-N	286.287	1.483	30	1	CDEF	
COc1ccc2c(O)c(C[C@H]3OC3(C)C)c(=O)n(C)c2c1	157086284	STGARIOMBWEGBP-CYBMUJFWSA-N	289.331	1.973	30	1	CDEF	
N#Cc1ccc(CN2CCn3cc(O)c(=O)cc3C2)cc1	1857741909	KVLGSHAPDBCIPG-UHFFFAOYSA-N	281.315	1.441	30	1	CDEF	
C=C1[C@H](O)C[C@H](O)C(C)(C)[C@@]12CC=C(CO)CC2	2356323441	KYEPXJWFBINNCW-VNHYZAJKSA-N	252.354	1.783	30	1	CDEF	
C=C1[C@H]2[C@H](CO)C[C@@](C=O)([C@@]2(O)OC)[C@]1(C)C1CCCC1	2356354919	APDVYWCYZJTSMI-SRQBIAJPSA-N	294.391	1.901	30	1	CDEF	
Cc1ccccc1[C@@H]1O[C@@H]1S(=O)(=O)N1CCOCC1	26295032	PCJDOHSCMMAEFE-QWHCGFSZSA-N	283.349	1.054	30	1	CDEF	
C[C@@H]1CC(=O)C=C2CC[C@](O)([C@@](C)(O)CO)C[C@]21C	71316967	KVGCNPCNZQPPFT-SDJAHQOYSA-N	268.353	1.186	30	1	CDEF	
N#Cc1nonc1CN1CCC(Cc2c[nH]cn2)CC1	45497957	CHXZKRAUGQPBFJ-UHFFFAOYSA-N	272.312	1.119	30	1	CDEF	
Cc1ccc([C@H](CC(=O)N(C)O)CP(=O)(O)O)cc1	299866764	WSGLUPNSGLKEIM-LLVKDONJSA-N	287.252	1.494	30	1	CDEF	
CC(=O)C1=C2CO[C@H](c3ccccc3)OC[C@H]2ON1	958574982	PLSOOBKXVJMTGG-OCCSQVGLSA-N	261.277	1.479	30	1	CDEF	
O=C(O)/C(O)=C/C(=O)c1ccc(-n2ccnc2)cc1	167448439	RLWHWFTVQYWTJT-GHXNOFRVSA-N	258.233	1.582	30	1	CDEF	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1cccs1	1772630603	HEDRHIXFBDPSPN-NSHDSACASA-N	290.348	1.656	30	1	CDEF	
C=C[C@@H]1O[C@H](C)[C@@H]2C[C@H](C(C)C)[C@@H](O)C2=C1CO	14439939	QVGKMZGJHTUKAS-RXHHHXIQSA-N	252.354	1.902	30	1	CDEF	
COc1cc2oc(=O)ccc2cc1[C@H]1OC(=O)[C@@]2(C)O[C@@H]12	15044951	VIORQNDMAWQQCV-IPYPFGDCSA-N	288.255	1.557	30	1	CDEF	biogenic,in-vitro
O=C1C=C[C@]23C[C@H](COC2=C1)Cc1cc(O)c(O)cc13	15147722	MWZVKQTWQQAZKC-JDNHERCYSA-N	270.284	1.951	30	1	CDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1cccs1	103248358	HXXYRIGBWCPOLL-QXEWZRGKSA-N	267.329	1.080	30	1	CDEF	
Cc1c(CO)c2c(n1C)C(=O)C=C(N1[C@@H](C)[C@@H]1C)C2=O	26392824	CTISNRIYDMUTOR-YUMQZZPRSA-N	274.320	1.181	30	1	CDEF	
C=C1CC[C@H](C(C)(C)O)[C@@H]2C=C(C(=O)O)C[C@H](O)[C@H]12	2356323943	FXVAJBWMLGTBOJ-ZDEQEGDKSA-N	266.337	1.732	30	1	CDEF	
CCOC(=O)C(=O)Nc1cccc(N2CCCC2)c1C#N	27852423	OWIASFHIELZUBR-UHFFFAOYSA-N	287.319	1.660	30	1	CDEF	
C#C[C@H]1CCCC[C@H]1OC[n+]1ccn(C)c1/C=N/O	27562660	CJKDQVUWTOUKOS-QWHCGFSZSA-O	262.333	1.287	30	1	CDEF	
CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CC(=O)NC(N)=O	2356586744	MLLMQXXORLUJQT-ISVAXAHUSA-N	250.298	1.133	30	1	CDEF	
CC1(C)CC(=O)C2=C(O1)[C@]13C[C@@H]1C(C)(C)O[C@H]3[C@@H](O)C2	2356629371	BRIZKGNSBNBPFG-CXGYHTLGSA-N	278.348	1.957	30	1	CDEF	
CCCCCCCCC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO	89456078	FAUJNJKIHJSYDO-XQLPTFJDSA-N	273.417	1.429	30	1	CDEF	
N#Cc1cccc(C#Cc2cc(F)cc(C(N)=O)c2)n1	84732004	ICKZZSYLGSPEHR-UHFFFAOYSA-N	265.247	1.591	30	1	CDEF	
CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)sc2C1	96933613	FCDIHRKCLZVPIJ-UHFFFAOYSA-N	282.365	1.798	30	1	CDEF	
CC1=CC(=O)[C@@H](O)[C@@H](C)[C@@]12CC[C@@H]([C@@](C)(O)CO)C2	230092136	DQOOWVDEQWNBKX-NKQKNBIVSA-N	268.353	1.042	30	1	CDEF	
CCc1cc(C#N)ccc1Nc1c(OC)c(=O)c1=O	653853321	PFEGHNYGDOIIPX-UHFFFAOYSA-N	256.261	1.469	30	1	CDEF	
CCCNC1=C(Cl)C(=O)c2ncccc2C1=O	1857555412	SYEHLBWSFYLJCB-UHFFFAOYSA-N	250.685	1.911	30	1	CDEF	
CCOC(=O)C1=C(O)C(=O)c2cc(C)ccc2C1=O	5807812	PKRNJGMIJURIOX-UHFFFAOYSA-N	260.245	1.749	30	1	CDEF	
C=CCOS(=O)(=O)OCC=CSCC=C	2356413053	LRKSHTQJEZSHGG-UHFFFAOYSA-N	250.341	1.883	30	1	CDEF	
C=CCNC(=O)Nc1c[nH]c2ccc(F)cc2c1=O	6748335	CTLOFBHIFVHTSF-UHFFFAOYSA-N	261.256	1.975	30	1	CDEF	
COc1ccc(/C=N/N=C(N)N)cc1OC1CCCC1	26401592	YKAJIJIRGVGKAB-RQZCQDPDSA-N	276.340	1.624	30	1	CDEF	
O=[N+]([O-])c1cn(CC#CI)cn1	27636567	SDQJROUZPNXFTA-UHFFFAOYSA-N	277.021	1.187	30	1	CDEF	
N#Cc1cccc(-c2ccc(N3CCC(O)CC3)nn2)c1	27203819	NEECIGFEMUWIES-UHFFFAOYSA-N	280.331	1.976	30	1	CDEF	
CC=C(C)C(=O)OCC=CC#CC#CC=CC(=O)OC	2356675614	BYGJMPLSVFUVSR-UHFFFAOYSA-N	272.300	1.788	30	1	CDEF	
C=C1[C@@H]2C(=C(C)[C@H](O)C[C@@H]3[C@H](C)C(=O)O[C@H]23)C[C@H]1O	2356765702	JPRXRHHDTFIRPL-JYUNUBPKSA-N	264.321	1.182	30	1	CDEF	
COc1ccc(N2C(=O)C[C@H](S)C2=O)c(OC)c1	1911572417	ICSLEIPZLXSONX-JTQLQIEISA-N	267.306	1.266	30	1	CDEF	
COC(=O)[C@@]1(C)C[C@@H]2C[C@@]3(O)C(=O)C(O)=C(C)[C@@]3(C)[C@@H]2C1	238784633	BZEAXBLCXACAHJ-OLGBICLBSA-N	294.347	1.748	30	1	CDEF	
N#Cc1cc2nc(C[C@@H]3COCCO3)[nH]c2cc1C#N	586910184	NBXHNBXDPMVMQF-LLVKDONJSA-N	268.276	1.264	30	1	CDEF	
N#Cc1cc2nc(CC3CC(N)C3)[nH]c2cc1C#N	587254980	AXVBSXHYXRJDCO-UHFFFAOYSA-N	251.293	1.586	30	1	CDEF	
CC(C)[C@@H]1CC[C@](C)(O)C2=C1C(=O)[C@](C)(O)C[C@@H]2O	1857589118	QLWMWNVUBQVSLJ-FCIDVOKBSA-N	268.353	1.185	30	1	CDEF	
CC(C)(C)NC[C@H](O)COc1cccc2c1CC(C#N)=N2	53683105	CQEFAUFOQSCRMZ-LBPRGKRZSA-N	287.363	1.967	30	1	CDEF	in-vivo
CC[C@@H](O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	26481253	VXVDETBQSTYQNE-SECBINFHSA-N	276.288	1.780	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@@H]2[C@H](C1)OC(=O)[C@H]2C	2356664520	YFVKYLMZTBOJPV-YTTQYIQMSA-N	266.337	1.813	30	1	CDEF	
CC(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1O[C@@]1(CO)CC[C@H]2O	2356728851	WAYKLJZCQJLECB-CMBQYIQPSA-N	254.370	1.960	30	1	CDEF	
CO[C@@H]1O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@@H]3OC(=O)[C@@H]1[C@@H]32	2356786928	TUUBFKVUAKIOMJ-NGLTUSCBSA-N	294.347	1.803	30	1	CDEF	
O/N=C(/Cc1ccc(O)cc1)c1ccc(O)c(O)c1O	40934226	BWDCDROTTXGFJV-PTNGSMBKSA-N	275.260	1.930	30	1	CDEF	
C=CCc1cccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	587970831	NLRGLGBTWDADKI-RTCCRHLQSA-N	286.287	1.790	30	1	CDEF	
N#Cc1cc(-c2nc3c(O)ncnc3[nH]2)ccc1N	587248980	GWZVZTJHYPUBDH-UHFFFAOYSA-N	252.237	1.179	30	1	CDEF	
O=C1C=CC(=C2C=C(C(=O)N3CCCCCC3)NO2)C=C1	15952185	VEXSNJHALZRZEE-UHFFFAOYSA-N	286.331	1.757	30	3	CDEF	
CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(CCC#N)C1	1857757246	XGOICDWPNSNWBF-LLVKDONJSA-N	270.340	1.382	30	1	CDEF	
CC/C(=C\C(=N\O)C(N)=O)[C@@H]([N+](=O)[O-])C(C)(C)C	27209033	GMKFSERWMNUOSH-HEFODWOZSA-N	257.290	1.330	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@H](O)C[C@H](O)[C@@H]2C1	2356331446	JDGJBTMARDZISJ-VXUPGSCNSA-N	254.326	1.565	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2CC(=O)C[C@H]12	2356581195	OFCPFJBHYYGYRX-OQLGVGQBSA-N	250.294	1.080	30	1	CDEF	
C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@@]1(C)[C@@]3(C=O)[C@@]2(O)OC	2356758698	AASRFJUQYNWKGQ-GHRCFYLDSA-N	266.337	1.121	30	1	CDEF	
CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)NCC#N	82065246	CRAYCFLDHOXPBN-JTQLQIEISA-N	268.361	1.139	30	1	CDEF	
CC#CC#CC#CC#C/C=C/[C@H](CO)OC(C)(C)C	238782702	ZLSVDVPVDVZXQC-FIFPYPGSSA-N	254.329	1.752	30	1	CDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@]2(C)C[C@@H](O)[C@@H](O)[C@H]12	238770622	XWIOTWSCUBVKCL-LREAXHOUSA-N	264.321	1.182	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)[C@@H](O)C[C@@H](O)C(=C)[C@H]21	90614253	CXFAEUSGWYVIJU-JWOJSXKRSA-N	264.321	1.182	30	1	CDEF	
Oc1nncc2[nH]c(C=NOCc3ccccc3)nc12	587190267	LYXNMZDBZXBAME-UHFFFAOYSA-N	269.264	1.609	30	1	CDEF	
CC#C[C@@](O)(C(=O)OCC1=CCCN(C)C1)c1ccccc1	5601276	QQAMIRKRUWLITC-SFHVURJKSA-N	299.370	1.703	30	1	CDEF	
Cc1ccc(-n2c(O)c(C#N)c3[nH]nc(N)c3c2=O)cc1	6522805	FZRFOZMFFNUXGS-UHFFFAOYSA-N	281.275	1.182	30	1	CDEF	
COc1cc([C@H]2C/C(=C3/C=CC=CC3=O)NN2)ccc1O	100430053	CQHBOZFZYLUUSP-RVROTUBLSA-N	284.315	1.889	30	1	CDEF	
C#C[C@@H]1CCCC[C@@H]1OC[n+]1ccn(C)c1/C=N/O	27562668	CJKDQVUWTOUKOS-OLZOCXBDSA-O	262.333	1.287	30	1	CDEF	
CC=CC=CC(O)=C1C(=O)C(C)=C(O)[C@](C)(O)C1=O	2356468118	REQRRQKXUWRLQY-AWEZNQCLSA-N	264.277	1.666	30	1	CDEF	
COC[C@@H]1C(=O)O[C@@H]2C[C@H](C)C3=C(C)C(=O)C[C@@H]3[C@@H](O)[C@@H]21	2356648463	BTQVKYAQRLHKAN-IEMXOFKSSA-N	294.347	1.097	30	1	CDEF	
CCCCCCCN[C@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O	36351319	ATSMWXUVNXRYAN-HTOAHKCRSA-N	259.390	1.038	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(CO1)[C@@H]1CC[C@@H](CO)[C@H]21	238751991	JBQLNELPLRPQNH-WBSYEDSCSA-N	264.321	1.282	30	1	CDEF	
N#Cc1ccc(Cn2cc(CCCCC(=O)NO)nn2)cc1	96907673	FKNSECLMZZCDNP-UHFFFAOYSA-N	299.334	1.416	30	1	CDEF	
C=CCN1C(=O)S[C@H](Cc2nc3cnccc3[nH]2)C1=O	587040011	YRVLZWAZDYHSOU-SNVBAGLBSA-N	288.332	1.750	30	1	CDEF	
Cc1ccc2c(n1)C(=O)C(N(C)C)=C(Cl)C2=O	1857548367	SVAFSYHSNPIZLI-UHFFFAOYSA-N	250.685	1.781	30	1	CDEF	
C/C=C/C(=O)c1c(OC)cc(O)c(CCO)c1O	14653159	GNDVCQFUDGNBTR-ONEGZZNKSA-N	252.266	1.400	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)[C@@H](O)[C@H](O)[C@@H]12	253668219	NNLKMZXSOLUXBB-IGQOVBAYSA-N	264.321	1.492	30	1	CDEF	
Cc1ccc2c(c1)C[C@H](C(=O)O)N2C(=O)[C@@H](C)CS	28261956	AZTDTNDNDGEVEX-JOYOIKCWSA-N	279.361	1.903	30	1	CDEF	
CCOC(=O)C1=CN(Cc2ccccc2)CCC1=O	61942794	XRKPCKVYJZQCFW-UHFFFAOYSA-N	259.305	1.908	30	3	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@H]3C[C@H](O)[C@H]12	2356484843	JKKINZIOUQDBFU-YYHQMBLXSA-N	250.294	1.343	30	1	CDEF	
CC1=C(O)C(=O)[C@]2(O)C[C@@H]3C[C@](C)(C(=O)O)C[C@@H]3[C@@]12C	2356584907	WWSCHJNVBFNZCH-LRQZZLGCSA-N	280.320	1.659	30	1	CDEF	
CC1=C2[C@H](C)[C@H](C)O[C@]23O[C@H](C)[C@@H](C)O[C@@]3(O)CC1=O	2356723149	ZKJBPMKFQZIISQ-INXHFSCDSA-N	282.336	1.539	30	1	CDEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@H]3[C@H]1C5	33995485	PFBSOANQDDTNGJ-BBHZHJQOSA-N	283.327	1.406	30	1	CDEF	in-vitro
C=C1C[C@@H](O)[C@H](O)[C@@]2(C)CC[C@@H](C(C)C)[C@H](O)[C@@H]12	136277059	QZZPVQAAGDDIRD-RHTUOURWSA-N	254.370	1.718	30	1	CDEF	
C=C1[C@@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O)C[C@@H]12	238764428	FZHVZHPJLXWJIZ-DZKMKBNLSA-N	266.337	1.118	30	1	CDEF	
COC(=O)c1cc(=O)nc(NN=Cc2ccco2)s1	254095569	BUQRVRCMTXXGRU-UHFFFAOYSA-N	279.277	1.329	30	3	CDEF	
CCCCCCCCCCN[C@@H]1C=C[C@H](O)[C@H](O)[C@H]1O	653747699	RWBMWSIKDJBMAC-UGUYLWEFSA-N	285.428	1.738	30	1	CDEF	
C=C(CN(C)C)c1nc2cc(C(=O)O)c(F)cc2[nH]1	587190176	HFRQFWNMFKSUJJ-UHFFFAOYSA-N	263.272	1.975	30	1	CDEF	
O=C1C=CC=C/C1=C1\N/C(=C\C=C2/C=CC=CC2=O)NO1	4171743	JLJMUOPXOWDRGC-YPMROBJJSA-N	280.283	1.480	30	3	CDEF	
COc1ccc(C2=CC3=CC(=O)[C@](C)(O)C(=O)C3=CO2)cc1	13815613	BTXIJBYTUHGAQY-KRWDZBQOSA-N	298.294	1.779	30	3	CDEF	
C[C@@H](CS)C(=O)N1C(=O)[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)O	169351546	SZZIPICGSZDZRE-AXTSPUMRSA-N	285.365	1.181	30	1	CDEF	
CC(C)C=CC(=O)NC1=CC(=O)[C@@]2(C)CC[C@H](C)N12	2356328739	ZXMDOJBAIFZCAA-XHDPSFHLSA-N	262.353	1.982	30	1	CDEF	
C#Cc1cccc(NC(=O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]2C(=O)O)c1	28863920	VHAQAUBUHICMFQ-CRWXNKLISA-N	285.299	1.485	30	1	CDEF	
C=C(C)C(=O)N1c2ccc(OC)cc2C[C@@H]1C(=O)O	27320283	SZNDXYWHBVPHMR-GFCCVEGCSA-N	261.277	1.614	30	1	CDEF	
CC(=O)O[C@H]1[C@@H](C)[C@]2(C)C=C(O)C(=O)C=C2C[C@H]1O	2356625112	AFFMEDQFAMVRQH-BBKFZPBJSA-N	266.293	1.276	30	1	CDEF	
CC1(C)C[C@H](O)C[C@]2(C)[C@@H]1CC[C@@]1(CO1)[C@H]2CO	2356635404	YQPIUTNSNHPICW-SZWZKDINSA-N	254.370	1.961	30	1	CDEF	
C=C1[C@@H]2C[C@@H]3[C@@H](CC[C@H](C)O)[C@@]3(CO)C[C@H]2O[C@H]1O	2356643374	RAWAVFOURLCRGU-MVOMTDFWSA-N	268.353	1.056	30	1	CDEF	
C=C([C@H](C)C(C)=O)[C@]1(OC(C)=O)OC(=O)C=C1OC	80929161	MNZYWYKDSAVJSR-CPFSXVBKSA-N	268.265	1.114	30	1	CDEF	
COc1cc([C@@H]2C[C@H]3C(=O)C=C[C@@]34O[C@@]24CO)ccc1O	85508694	YSPZYCRBENTIPL-QMMBQJITSA-N	288.299	1.143	30	1	CDEF	biogenic,in-vitro
C=C(C)[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H](O)[C@@H]2C)[C@H](O)[C@@H]1O	238738411	ZCIGABJYEQXQLH-DJIVWJMOSA-N	254.370	1.718	30	1	CDEF	
O=C(C[C@@H](O)c1cccc(Cl)c1Cl)NO	96931643	FOXDYWSFBSJBQQ-SSDOTTSWSA-N	250.081	1.922	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)CCC(=O)[C@]3(C)C[C@@H]12	14501229	JPWMRQZYTCWJHW-GMBDUWKCSA-N	264.321	1.614	30	1	CDEF	
C=C[C@H]1C[C@]2(O)C[C@@]3(O)CCC=C[C@@H]3[C@@]2(O)[C@@]1(O)CCC	169370860	XLQFWTFMZMCGBS-JNNCMOEMSA-N	294.391	1.287	30	1	CDEF	
C=CCOCn1ccc(NC(=O)c2ccccc2)nc1=O	1636107	KPFIMWWLQUXENC-UHFFFAOYSA-N	285.303	1.656	30	1	CDEF	
O=C(CC1=CCCN(CCc2ccccc2)C1=O)NO	28645157	XFARWGXZGFUHCY-UHFFFAOYSA-N	274.320	1.283	30	1	CDEF	
O=C1C=C/C(=N\Nc2ccc([N+](=O)[O-])cc2)C(O)=C1	100490535	BIFFKKLAAIGZBV-SDNWHVSQSA-N	259.221	1.944	30	3	CDEF	
O=C(O)C(=O)/C=C(\O)c1ccc(Cl)c([N+](=O)[O-])c1	100841649	ZYJPPDIAAZFKCO-YWEYNIOJSA-N	271.612	1.801	30	1	CDEF	
CC1=C[C@@]2(CC1=O)[C@@H](O)[C@@H](C(C)(C)O)CC[C@H]2CO	2356326746	YYZWBXPTQXUTFC-UHXUCMFUSA-N	268.353	1.042	30	1	CDEF	
C=C[C@](C)(O)CC[C@H](O)[C@](C)(O)CCC=C(C)CO	2356564441	OXUCICPIXVUUAY-SOUVJXGZSA-N	272.385	1.534	30	1	CDEF	
C[C@H]1C(=O)C2=C(C[C@@](C)(CO)C2)[C@](C)(O)C12CC2	38869623	YGFFPRMOBZCYOE-HERUPUMHSA-N	250.338	1.825	30	1	CDEF	biogenic,in-vitro
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@@H]1CC(=O)[C@@H]2C	254169498	YGMIBVIKXJJQQJ-PSIGREHESA-N	262.305	1.246	30	1	CDEF	in-vitro
N#Cc1cc2nc(Cc3ccc(=N)[nH]c3)[nH]c2cc1C#N	587254871	RZBDNLFZXMIZLJ-UHFFFAOYSA-N	274.287	1.705	30	1	CDEF	
C=CCN1C(=O)S[C@H](Cc2nc3cnncc3[nH]2)C1=O	587038750	LRQAQPSRCKGXKN-SECBINFHSA-N	289.320	1.145	30	1	CDEF	
C=C1C(=O)Oc2ccccc2[C@H]1[C@@H]1COCCC1=O	1772610959	UMZJZEVWOLVIEJ-RISCZKNCSA-N	258.273	1.851	30	1	CDEF	
C[C@H]1C[C@H](C)/C(=N/O)[C@H]([C@H](O)CC2CC(=O)NC(=O)C2)C1	13557413	MRCRUQMZUROFCW-TZHPJOJBSA-N	296.367	1.303	30	1	CDEF	
COC(C[C@@H]1O[C@H]1[C@@H](O)COCc1ccccc1)OC	13879094	IKXIJQLLZLAPIQ-YDHLFZDLSA-N	282.336	1.341	30	3	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](O)C[C@H](O)[C@]3(C)CC[C@H]12	15056016	VRHFGDDYTIJYIX-NEQUNRTCSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc2c(c1)OCO2	2356454902	APLXYHQZRWARLP-PMPSAXMXSA-N	298.386	1.849	30	1	CDEF	
Cc1cc2nnc3[n+](c2cc1C)=C(C#N)[C@@H]1C=CC=CC=31	28639920	MQZDRMAFAKFKDW-GFCCVEGCSA-N	273.319	1.344	30	1	CDEF	
C=C(Cn1nnc(-c2ccccc2)n1)C(=O)N1CCCCC1	220428598	PJNKJQXMFCDBAS-UHFFFAOYSA-N	297.362	1.909	30	1	CDEF	
CC(C)C1=C(O)C(=O)[C@@]2(C)[C@@H]3CC[C@H]2[C@H]1C(=O)NC3	1857631768	ZOGLKBWNIXZXLL-KWCXZLOBSA-N	263.337	1.816	30	1	CDEF	
C=C(C(=O)O)[C@@H](/C=C1/C(=O)C=C[C@]1(C)O)CCC(C)=O	3914356	ARZDSTJTDVJYCF-AZCASUJJSA-N	278.304	1.429	30	1	CDEF	
CO/N=C(\C#N)C(=O)NCC1=NO[C@H](c2ccccc2)C1	103194729	HDFPMCMTUXUZRZ-HTMJNSLASA-N	286.291	1.146	30	1	CDEF	
C=C1[C@H](CO)[C@@H]2[C@H](CO)[C@]1(C)CC[C@H]2C(C)(C)O	2356657996	ANWYATHSGKVXRD-WHRXGGIHSA-N	254.370	1.577	30	1	CDEF	
C=C1OC(=O)[C@@]23[C@@H]1O[C@@H](C[C@@H]1OC(C)(C)O[C@H]12)[C@@H]3C	2356720578	DCWNOEXTQMVXFZ-DMLKWPCBSA-N	266.293	1.371	30	1	CDEF	
CC(=O)[C@@H]1[C@@H](c2cccnc2)C(=C(C)O)C(=O)C[C@@]1(C)O	2356832203	IAAREEADLLPSJN-ARFHVFGLSA-N	289.331	1.926	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@](C)(O)C([C@@H](C)CCCO)=C[C@H]12	198495613	YIVYUJIDBUSQBF-XKFJNSEWSA-N	266.337	1.574	30	1	CDEF	
C=CC[C@@H]1C[C@@]23C[C@H](C(C)(C)O)O[C@]2(CC1=O)OCO3	238752207	ZZVUNOMKXJIMLD-LTZCYQRMSA-N	282.336	1.541	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC[C@@]3(C)O[C@H]3[C@@H](O)[C@@H]12	238748675	ZMFCIMWRPFSUCY-MPFAERRBSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC/C=C(/C)[C@@H](O)C[C@H]12	299844490	RZUCCKARTVHQBW-XHOILSORSA-N	264.321	1.733	30	1	CDEF	
CCc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1[C@@H]2O	299838661	NGBRYMGANCHZQY-OAHLLOKOSA-N	295.342	1.725	30	1	CDEF	
O=C(O)[C@@H]([C@@H](O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1	15768247	WIWOKKIPMGOHHK-OLZOCXBDSA-O	289.267	1.242	30	3	CDEF	
O=C([C@@H]1C(=O)N(O)C(=O)c2ccccc21)N1CCCCC1	204599258	KYGHPTRMPBTVAW-GFCCVEGCSA-N	288.303	1.154	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H]1C[C@H](C)[C@@]3(CC[C@]4(C)O[C@]243)O1	2356726809	WWMKGNAOKOGFLP-FMYJZFRASA-N	262.305	1.583	30	1	CDEF	
C=C(NC(=O)CC(F)(F)F)C(=O)CCC(=O)O	71332897	ZBZCTTTXNXQHKV-UHFFFAOYSA-N	253.176	1.003	30	1	CDEF	
C[C@@H]1[C@H]2C[C@]3(CC(=O)O2)C(=CC(=O)[C@@H]3C)[C@]1(C)CO	34607601	OZYHJADBOXHPLS-CPWYHZLMSA-N	264.321	1.472	30	1	CDEF	biogenic,in-vitro
CCCCCCCCCSC[C@H]1N[C@H](O)[C@H](O)[C@@H]1O	72113179	STEUXKIHKZOSLK-AAVRWANBSA-N	291.457	1.482	30	1	CDEF	
C=C(CN[C@@H]1C[C@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O	40786374	QWDXOTHEEBDYFS-JHJVBQTASA-N	289.441	1.710	30	1	CDEF	
CCCCCCCCN=c1nc(N)c2nc[nH]c2c(N)n1	653842817	FIBSEBOJYSBEBL-UHFFFAOYSA-N	289.387	1.779	30	1	CDEF	
C=CCOc1c(OC)cccc1OC[C@H](O)CNC(C)C	169324348	WJXKEXFVRCEISF-CYBMUJFWSA-N	295.379	1.998	30	1	CDEF	
CC(C)C1=CC2=C(C(=O)C[C@H]2C)[C@](C)(O)C[C@@H]1O	13325800	WLVFIKBXIVYVEO-ZDBHGNHJSA-N	250.338	1.990	30	1	CDEF	biogenic,in-vitro
O=C(CCCCCCNC(=O)c1ccc[nH]1)NO	13490041	ZOFCVTKBZCTOHM-UHFFFAOYSA-N	253.302	1.200	30	1	CDEF	
CC1=CC(=O)C2=C(C)CC(=O)[C@@H]3[C@@H](OC(=O)[C@@H]3C)[C@H]12	14499061	JFFMMLPJMYOOOM-OJICRYGUSA-N	260.289	1.599	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@@H]12	14500937	ZVLOPMNVFLSSAA-XFRZCSFSSA-N	262.305	1.246	30	1	CDEF	in-vitro
CC#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCCC1	14950328	HXRNWGQZAVPNHT-KBPBESRZSA-N	259.353	1.425	30	1	CDEF	
C[C@@H](O)CNC1=CC(=O)C(S[C@H]2C=CCCC2)=CC1=O	1857640611	KJSJLWUKMLWVPE-MNOVXSKESA-N	293.388	1.718	30	1	CDEF	
CC1=CC[C@]2(C)C(=C(C)C(=O)[C@H](O)[C@H]2C)[C@H](O)C1	2356378018	STLDUPLKJSWMBL-FKGLVLAHSA-N	250.338	1.990	30	1	CDEF	
CCCNc1cccc(NC(=O)C(=O)OCC)c1C#N	27858018	OADDFGBYGMSQDL-UHFFFAOYSA-N	275.308	1.882	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@H]3C[C@@H](O)[C@H]12	2356484841	JKKINZIOUQDBFU-MLGHIDQZSA-N	250.294	1.343	30	1	CDEF	
C=C[C@@H]1CC(C)(C)CC1=C(CO)[C@H](CO)CC(=O)O	2356766491	KQNVPAROHCWJQM-MNOVXSKESA-N	268.353	1.981	30	1	CDEF	
O=C1C=CC(=CNNC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)C=C1	263591786	SHFPLYPUPSMISF-SGMGOOAPSA-N	289.404	1.723	30	3	CDEF	
C[C@H](CS)C(=O)N1C(=O)[C@@H]2CCCC[C@@H]2[C@H]1C(=O)O	261171312	SZZIPICGSZDZRE-RGOKHQFPSA-N	285.365	1.181	30	1	CDEF	
C#C[C@H](C)OC1=C(Cl)C(=O)c2cccnc2C1=O	1772643282	LTPKRKNMXKTZBA-ZETCQYMHSA-N	261.664	1.949	30	1	CDEF	
CC(=O)Cc1c(C)c(O)c2c(c1O)C(=O)C=CC2=O	14490943	HHBPZSCYZYPNOC-UHFFFAOYSA-N	260.245	1.473	30	1	CDEF	
C/C=C/C=C\C(O)=C1/C(=O)C(C)=C(O)[C@@](C)(O)C1=O	169369265	REQRRQKXUWRLQY-CDEQMCPTSA-N	264.277	1.666	30	1	CDEF	
CCOC(=O)C(=O)/C=C\[C@H](SCC)C(=O)OCC	169712695	DTTSMAGHVQOITF-DMEOUFDRSA-N	274.338	1.360	30	1	CDEF	
O=C1C=CC=C/C1=C1/C=C(C(F)(F)F)NCCN1	104027381	HWVAWDGAERPRPF-CMDGGOBGSA-N	256.227	1.575	30	3	CDEF	
C[C@H](CS)C(=O)N(CC(=O)O)[C@H]1C[C@@H]2CC[C@@H]1C2	100682402	USAXCUHSDRCEKI-DBIOUOCHSA-N	271.382	1.654	30	1	CDEF	
COC1=CC(=O)c2c(c(CO)c(C(C)C)n2C)C1=O	26399481	CSPYOUFVVMXCEI-UHFFFAOYSA-N	263.293	1.550	30	1	CDEF	
S/C(=N\CCCN1CCOCC1)c1cccnc1S	26570008	VHGHMAWHQPWYAT-UHFFFAOYSA-N	297.449	1.769	30	1	CDEF	
C=C1[C@H](O)[C@H]2O[C@@H]2[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	2356623051	RMIMNBLRCNPIII-HTXOZCRQSA-N	262.305	1.199	30	1	CDEF	
CC(C)C1=C[C@@H]2[C@H](C)C[C@H](O)[C@H]2C(CO)=CC1=O	2356831125	JMIVMPNXCOQVLE-GXTAWKLYSA-N	250.338	1.703	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(O)[C@H](OC)CC[C@H](C)[C@@]3(C)C[C@]12O	49115811	BWYFZWWPWDWCAY-HFTAAXPDSA-N	296.363	1.175	30	1	CDEF	
Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)N=C(N)N	40423713	FENAMOYSVKRFJD-UHFFFAOYSA-N	278.699	1.717	30	1	CDEF	
CCOC(=O)c1cn(C[C@H]2CO2)c2ccc(C)cc2c1=O	96909064	PQGPLKJECKQENX-NSHDSACASA-N	287.315	1.885	30	1	CDEF	
O=C(NO)/C(=C\c1ccccc1)C(=O)NCc1ccncc1	95579101	AARPXDCRBCEZAI-UVTDQMKNSA-N	297.314	1.287	30	1	CDEF	
Cc1sc2c(c1C)CCN[C@H]2[C@@H](C=O)[N+](=O)[O-]	963011345	PIWVNUQJLDAMMF-ZJUUUORDSA-N	254.311	1.396	30	1	CDEF	
O=C1C=CC=C/C1=C\NNC(=S)N[C@H]1C[C@@H]2CC[C@@H]1C2	100493085	VKTAECFZKTXBLH-QTZUMAHLSA-N	289.404	1.723	30	1	CDEF	
CSCCCC/C(=N/O)SC[C@H](N)C(=O)O	62238484	LOOVXQAHWKSBOP-RPORLEBXSA-N	266.388	1.453	30	1	CDEF	in-vitro
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccco1	2356298535	JWUROQDDJCRCGY-AGIUHOORSA-N	260.337	1.906	30	1	CDEF	
C[C@H](S)C(=O)N1[C@H](C(=O)O)C(C)(C)SC1(C)C	27878185	UETZGWCYUYXDHY-NKWVEPMBSA-N	277.411	1.848	30	1	CDEF	
C=C1C(=CCO)C(CO)=C[C@H]2CC(C)(C)C[C@]12O	2356641446	PWPBVGHHCQDLPF-WFASDCNBSA-N	250.338	1.561	30	1	CDEF	
N[C@@H](Cc1ccc(O)cc1)C(=O)N(O)Cc1ccccc1	87664198	STAXEEVVTLICFO-HNNXBMFYSA-N	286.331	1.680	30	1	CDEF	
C/C=C/c1ccccc1[C@H]1[C@@H](C#N)N(C(C)=O)[C@@H]1CO	95798363	HYFVXRWCMJTZGB-YBDBZBFGSA-N	270.332	1.918	30	1	CDEF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	587235326	NPHMUVOTJXKEAD-JGVFFNPUSA-N	274.711	1.937	30	1	CDEF	
CN(C)C(=O)Cc1nc2cc(Cl)nc(C#N)c2[nH]1	587197663	RTZYQEVBUVQPOT-UHFFFAOYSA-N	263.688	1.114	30	1	CDEF	
COC(=O)C[C@@H]1C(=O)C=CN(Cc2ccc(C)cc2)C1=O	957728368	OEOWOPGRJUWXKV-CYBMUJFWSA-N	287.315	1.599	30	1	CDEF	
CC(=O)NC1=C(NCC(C)C)C(=O)c2ccccc2C1=O	5501028	DIARTZFBGMDPCR-UHFFFAOYSA-N	286.331	1.659	30	1	CDEF	
COc1ccc(C#CCO/N=C2\CN3CC[C@H]2C3)cc1	13780099	DMFYILRTMAAJKX-VUAZUDAXSA-N	270.332	1.755	30	1	CDEF	
C=C1C(=O)O[C@H](C2=C(C)C(=O)C[C@@H]2O)[C@@H]1CCC(C)=O	14719917	AOWOLSRNDJUAJJ-OSMZGAPFSA-N	278.304	1.104	30	1	CDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)/C=C(/C)CC[C@H]1O	6361197	KNEQPJSDSYNUHP-SNAFPCJLSA-N	264.321	1.492	30	1	CDEF	in-man
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(C)C[C@H](O)[C@H](O)[C@]3(C)C[C@@H]12	2356488791	ACJYQFXQBFHCQK-DTATYKOWSA-N	280.364	1.652	30	1	CDEF	
O=C1SC(S)=N/C1=C\NCCCCCCO	101713948	APFYWOFIYUNYKO-FPLPWBNLSA-N	260.384	1.529	30	1	CDEF	
O=C1C=CC=C/C1=C\Nc1ccc(F)c2c(=O)[nH][nH]c12	103755400	HRKXQOFUSRZVOE-BQYQJAHWSA-N	271.251	1.986	30	3	CDEF	
CCOC(=O)C(=O)Nc1cccc(N(C)C(C)C)c1C#N	27863999	FJEWOJSTIMHJEK-UHFFFAOYSA-N	289.335	1.904	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)CC[C@@H]1O	2356748045	PPCUPSGMDOTIMV-FQUUOJAGSA-N	264.321	1.492	30	1	CDEF	
COc1cc(O)c2c(c1)C(=O)C(C)=C(C(C)=O)C2=O	85560277	GBEJSKTVOVIDMP-UHFFFAOYSA-N	260.245	1.685	30	1	CDEF	
CC(=O)NC1=CC(=O)c2ccc(-c3ccccn3)nc2C1=O	95602966	KJDFEXMMIOTILQ-UHFFFAOYSA-N	293.282	1.543	30	1	CDEF	
C=CCN([C@H](C(=O)OC)C(C)C)S(=O)(=O)C=C	13829979	UIYUJPYNESYCRE-JTQLQIEISA-N	261.343	1.145	30	1	CDEF	
CO[C@]1(C)CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@]23O[C@]2(C)[C@@H](O)C[C@@H]31	2356392167	QXNDKOLAXZTWBH-JHFPMXHKSA-N	296.363	1.272	30	1	CDEF	
Cc1ccc([C@]2(CO)CO2)c(OC(=O)C(C)C)c1	238743655	KMAYBLLHYMRCCG-AWEZNQCLSA-N	250.294	1.774	30	1	CDEF	
CC(C)=C1C[C@@H](O)[C@@](C)(O)CC[C@@H](O)/C(C)=C\C1=O	95591334	AGMVUQMPIYDZOG-HOHRPOLTSA-N	268.353	1.495	30	1	CDEF	
C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1	238757668	AAROMMBBIIRPFB-GLOMIPSOSA-N	266.337	1.813	30	1	CDEF	
C=C(NNc1ccccc1)[C@@H]1C(=O)C=C(C)OC1=O	957682769	ZUFZGISMBWQOMA-CYBMUJFWSA-N	258.277	1.763	30	1	CDEF	
CC/N=c1\scc(C)n1/N=C/c1ccc(O)c(O)c1O	12649881	VGGCOZIFLBHMBZ-BWJHVJOTSA-N	293.348	1.778	30	1	CDEF	
CN1CCCN(c2[nH]c3cccnc3c2C#N)CC1	13490333	RUKQNNXAXNBSBG-UHFFFAOYSA-N	255.325	1.576	30	1	CDEF	
O=C1C=CC=C/C1=C1/NNC=C1C(=O)c1ccccc1	104025782	KIRRMACVJZLHNR-QINSGFPZSA-N	264.284	1.810	30	3	CDEF	
CCOC1=C/C(=C(\S)N2CCOCC2)C=CC1=O	100480404	QOEUAVIQJFRIGQ-RAXLEYEMSA-N	267.350	1.519	30	3	CDEF	
N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C12CCC[C@H](C(F)(F)F)C2	105151963	QCJGSFGIQVZCKD-DJLDLDEBSA-N	299.252	1.661	30	3	CDEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](C#N)N(C(C)=O)[C@H]1CO	95866852	HYFVXRWCMJTZGB-HLUJVVLASA-N	270.332	1.918	30	1	CDEF	
CC(=O)O[C@@H]1[C@H]2O[C@@H](CC(C)=CC2=O)[C@]1(O)C=C(C)C	1857635424	RBLLGYVUOCOUHC-BYNSBNAKSA-N	280.320	1.302	30	1	CDEF	
Cc1ccc(Cn2c(N)c(C#N)c3c(N)ncnc32)cc1	5930903	SATMWZZTBAISQV-UHFFFAOYSA-N	278.319	1.824	30	1	CDEF	
COC(=O)c1ccc(NC(=O)[C@H](C#N)C(=O)C2CC2)cc1	169714924	WWWWRPOMRIMGST-GFCCVEGCSA-N	286.287	1.531	30	1	CDEF	
CSc1ncc2c(C#N)c3ccccn3c(=O)c2n1	1651297	ZTRKEPQTBUXAIL-UHFFFAOYSA-N	268.301	1.836	30	1	CDEF	
C[C@H]1CN1C1=CC(=O)c2c(cc3n2C[C@@H]2C[C@H]32)C1=O	27303786	DVFNHCFGOPBJTK-KIRXJFLWSA-N	254.289	1.572	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H]1O[C@@H]1C(C)=CCC[C@@]1(C)O[C@H]21	2356628244	MJRBWIWRIAWODS-ZBIBNXQESA-N	262.305	1.749	30	1	CDEF	
CCC[C@]1(C(=O)OC)C=C2C(=C(C)C(=O)[C@@H]2C)CN1	33913706	HPZHUUGTFAHAEA-RFAUZJTJSA-N	263.337	1.763	30	1	CDEF	
C=C1C(=O)C[C@H]2[C@H](O)[C@@](C)(O)CC/C=C(/C)C(=O)C[C@@H]12	31901376	WMEUFJZUIJWGOO-VRGALWOASA-N	278.348	1.559	30	1	CDEF	
C=C(CN(C)C)c1nc2ccc([C@H](N)N=O)cc2[nH]1	587189961	FJBICKNAWNNGJS-GFCCVEGCSA-N	259.313	1.861	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnc(CN)cn1	587912939	BSHMCTMEVAVAAD-UHFFFAOYSA-N	273.723	1.997	30	1	CDEF	
C=CCSC1=CC(=O)C(N[C@H]2CC[C@H](N)CC2)=CC1=O	1857537983	MERWXCUZEFGNHZ-XYPYZODXSA-N	292.404	1.685	30	1	CDEF	
CC[C@H](C)NC1=CC(=O)c2c(O)ccc(O)c2C1=O	1857645030	XLUFNKVQKJRVNZ-ZETCQYMHSA-N	261.277	1.749	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CC=C(C)[C@H]3[C@H](O)[C@@H]12	5964453	BICYHGOZXYLJIO-FEPPMDFBSA-N	264.321	1.182	30	1	CDEF	
C[S@@](=O)/C=C\C#C/C=C1\C=C[C@@]2(CCCO2)O1	14593402	HGPOBYCDHSNTNP-BJKDZBLNSA-N	250.319	1.859	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)C[C@H](C)O)=CC[C@@H]12	15118879	TVKYSIIBPQZNFW-XXINRUCKSA-N	266.337	1.572	30	1	CDEF	
C/C(=N\OC[C@H](O)CNC(C)C)c1ccccc1	169325155	ZUYOWWQOTIAYFU-RGHBXIHOSA-N	250.342	1.786	30	1	CDEF	
C=C1[C@@H](O)C[C@H]2C[C@]3(C)[C@@H](O)CC(C)(C)[C@@H]3[C@@]12O	169641876	UBVZPYOSKJXZSU-OOAGNDBOSA-N	252.354	1.472	30	1	CDEF	
CC#CC#CC#CC=C[C@H]1O[C@H]1CCCOC(C)=O	2356436490	NHOSDOUZJCLEJD-CVEARBPZSA-N	256.301	1.683	30	1	CDEF	
O=C(/C=C/c1cccc([N+](=O)[O-])c1)CCN1CCOCC1	27439179	BXDLEAZHIBKICX-SNAWJCMRSA-N	290.319	1.899	30	1	CDEF	
CCOc1cc(/C=N\N(C)C)cc(/C=N\N(C)C)c1O	73391900	MSFGDZDRGSLLKR-VULZFCBJSA-N	278.356	1.582	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H]3OC(=O)[C@H](C)[C@H]3[C@H](O)[C@@H]12	238779319	BBEPGWFWXZIKER-YKMKITBRSA-N	262.305	1.390	30	1	CDEF	
O=C(C[C@H](O)c1ccc(Cl)c(Cl)c1)NO	96931649	FLLNJABKBTYQGF-QMMMGPOBSA-N	250.081	1.922	30	1	CDEF	
N#Cc1cc(F)ccc1-c1nc2c(O)nc(O)nc2[nH]1	587157578	BHEHEKIOTHZKPE-UHFFFAOYSA-N	271.211	1.442	30	1	CDEF	
C=CC[C@@](C)(N)c1nc2c(O)nc(S)nc2[nH]1	587258129	ZBOQRUFIPQDGLH-SNVBAGLBSA-N	251.315	1.097	30	1	CDEF	
Cc1nc(Cl)cc(NN/C=C2\C=CC(=O)C=C2O)n1	13124326	DENHLYZDXTYTCW-SOFGYWHQSA-N	278.699	1.820	30	3	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3[C@@H](O)C[C@@]2(C)C=CC1=O	14497976	LUHMMHZLDLBAKX-HTQYSMPGSA-N	262.305	1.390	30	1	CDEF	in-vitro
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]2(C)[C@@H]2O[C@@H]2C1=O	2356311158	RFIMAPFAJMLPEF-DCZAVOKCSA-N	262.305	1.631	30	1	CDEF	
O=C(CCCCCCO)C[C@H]1CC2=C(CC[C@@H](O)C2=O)O1	2356325071	MPEOJJODDUIQBZ-GXTWGEPZSA-N	296.363	1.655	30	1	CDEF	
CC(=O)OC[C@@H]1O[C@@H](C#CC(C)(C)C)C=C[C@H]1OC(C)=O	7991928	OVHXIQPFJRNNRC-KFWWJZLASA-N	294.347	1.854	30	1	CDEF	
C=C(CS(=O)(=O)N1CCN(C)CC1)c1ccccc1	26377926	KCFNMVHVJAFCRZ-UHFFFAOYSA-N	280.393	1.277	30	1	CDEF	
C=C(C(=O)c1ccc(Cl)cc1)N1C(=O)C=NC(=O)[C@H]1C	29306318	KFPRQADUFQGBRO-SECBINFHSA-N	290.706	1.865	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@]12C	2356683116	IATJAVIBJHGXSL-NKBGJGCESA-N	276.332	1.781	30	1	CDEF	
CCO[P@@]1(=O)O[C@@]2(C)C(=O)C=C[C@@]2(C)[C@@H]1C(=O)OC	64436430	GCURELXYNPGULU-JPDFJYGGSA-N	288.236	1.692	30	1	CDEF	
O=C(CCCCCn1cc(-c2cccnc2)nn1)NO	40917076	RRSQEJACBCSCCC-UHFFFAOYSA-N	275.312	1.406	30	1	CDEF	
CC(=O)/C(=N\Nc1ccc([N+](=O)[O-])cc1)C(=O)O	220365523	JZNLIGCQYLOUMT-FMIVXFBMSA-N	251.198	1.036	30	1	CDEF	
C=C(CCC=C(C)C)[C@H]1C[C@@H](O)[C@](C)(O)[C@@H](O)C1=O	101548131	QDYJJDBZEHVSMQ-UXOAXIEHSA-N	268.353	1.351	30	1	CDEF	
COC(=O)/N=C1/NC[C@H](c2cc(F)ccc2F)N1	27654511	WDBCIKBJISOGJW-SECBINFHSA-N	255.224	1.321	30	1	CDEF	
Cc1cccc(N(CC(=O)O)C(=O)[C@H](C)CS)c1	27732593	QZRZSHODTHOGJS-SNVBAGLBSA-N	267.350	1.979	30	1	CDEF	
CC(=O)CC[C@@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)C(=O)CC1=O	2356651457	OEIXSGHSUKFZJN-HNXYLICVSA-N	278.304	1.392	30	1	CDEF	
CC1=C(Cl)C(=O)[C@@]2(CC1=O)C[C@H](O)C(C)(C)O2	2356728793	VJXALBGDINDGFL-QPUJVOFHSA-N	258.701	1.340	30	1	CDEF	
CCCCCCCCN[C@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O	36323428	LKPDQDJZDVIQEG-FQKPHLNHSA-N	273.417	1.428	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(CO)=C\CC[C@]1(C)O[C@@H]21	33832443	BAURYGOYSLZFPX-JZSLCKOVSA-N	264.321	1.734	30	1	CDEF	
CC[C@@H](C)[C@H](N)C(=O)N1C[C@@H](N=[N+]=[N-])C[C@H]1C#N	40892663	QZBJOAGVNBRVQF-KATARQTJSA-N	250.306	1.163	30	1	CDEF	
O=C1C=CC=C/C1=C\NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2CC1	141824555	LLDJUQRSTIDHJD-WMZICTFWSA-N	296.326	1.267	30	3	CDEF	
C[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)OC[C@]12C[C@@]12OC(=O)C[C@@]31O2	238760032	IJUFDYIEFLVMBI-BIOYFRDJSA-N	278.304	1.398	30	1	CDEF	
C=C1[C@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@@H]2C	238758921	FZHVZHPJLXWJIZ-QIMNIRJTSA-N	266.337	1.118	30	1	CDEF	biogenic
CN(O)C(=O)C[C@H](Cc1ccccc1)CP(=O)(O)O	299844684	RBQMVBGJQJIXGE-NSHDSACASA-N	287.252	1.261	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(COC=CC1=O)O2	587412779	OUOXWDBIGQVCMA-AWEZNQCLSA-N	259.261	1.394	30	1	CDEF	
COc1cc(/C=C2\SC(=O)N(C)C2=O)c(C#N)cc1O	1857589755	MSGFXHDXZUSDTO-WZUFQYTHSA-N	290.300	1.939	30	1	CDEF	
CCCN1C(=O)[C@H]([C@@H](C#N)C(=O)O)c2cc(F)ccc21	13494120	FUJWUAMYRYTGGQ-PWSUYJOCSA-N	276.267	1.890	30	1	CDEF	
C=C(C)[C@@H](O)Cc1c(O)cc(O)c(C(C)=O)c1OC	14819109	SWKMOSGQUUWFRB-JTQLQIEISA-N	266.293	1.789	30	1	CDEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@@]1(O)C=CC(=O)[C@@]21C	169329410	LLQCRTZROWMVOL-MCLGGCLGSA-N	262.305	1.390	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@@H]1C(=O)C=C1COC(=O)[C@]12O	2356463755	LGVCGEBNSHQLLO-KCPJHIHWSA-N	264.321	1.616	30	1	CDEF	
COc1cccc2c1NC[C@H]1CC(C(C)=O)=CN1C2=O	2356501031	LCCQQLMYXVRWOK-LLVKDONJSA-N	272.304	1.808	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)C(=O)C[C@@H]3O)C[C@@H]12	2356545486	KJSSILWQFKEAFM-BYDSVVRCSA-N	262.305	1.535	30	1	CDEF	
O=[S@]1NC(Cc2csc3ccccc23)=NO1	34371942	CQHGFKUDCPBVGD-INIZCTEOSA-N	252.320	1.956	30	1	CDEF	
CN(C)C(=S)N/N=C/c1ccc2cccc(O)c2n1	84690127	KUZFTNBEKWJENP-RIYZIHGNSA-N	274.349	1.710	30	1	CDEF	
O=C(Cc1ccccc1)N(O)CCCP(=O)(O)O	96273642	XFWAXDKPSOXCDG-UHFFFAOYSA-N	273.225	1.015	30	1	CDEF	
CN(C)c1ccc(-n2cc(C(=O)O)cn2)cc1C#N	1857646166	ZESNGYYVNUOONT-UHFFFAOYSA-N	256.265	1.508	30	1	CDEF	
C=CCN1C(=O)NC(=O)/C(=C/C/C=N/c2ccccc2)C1=O	169688860	AUTXOFULRALXMV-HTJMLESZSA-N	297.314	1.970	30	1	CDEF	
COc1ccccc1CN=c1[nH]cnc(Cl)c1/C=N\O	1857617202	WGJULWYKMUOKKX-WSVATBPTSA-N	292.726	1.981	30	1	CDEF	
N#Cc1cccc(S(=O)(=O)c2cccc(N)c2C#N)c1	5933126	PZWWWGPTXCTXOT-UHFFFAOYSA-N	283.312	1.845	30	1	CDEF	in-vivo
N#C[C@@H]1CC=NN1C(=O)CNC1CCCCCCC1	28367674	CNFCYYUQPTYMCR-ZDUSSCGKSA-N	262.357	1.799	30	1	CDEF	
Cn1cc(/C(O)=C/C(=O)C(=O)O)c2cc3c(cc21)OCO3	101021233	UHELFPRDOGQVFU-WMZJFQQLSA-N	289.243	1.460	30	1	CDEF	
COC1=CC(=O)[C@H]2C=Cc3cc(OC)cc(O)c3[C@@H]2C1=O	2356502151	YZRDRHDKXCBEEY-MEBBXXQBSA-N	286.283	1.810	30	1	CDEF	
COC(=O)CC1=C[C@@]2(C)C(=CC1=O)C=CC(=O)[C@H]2C	2356578994	NBQICFUFQFZMHL-RFAUZJTJSA-N	260.289	1.766	30	1	CDEF	
C=C1C(=O)N[C@@]2(O)C[C@@H]3CC(C)(C)[C@@H](O)[C@H]3[C@@]1(C)C2	2356722910	SURDHOSJKFGQIJ-UQXKVLDMSA-N	265.353	1.184	30	1	CDEF	
COC(=O)C1=C(C)C(=O)[C@@]2(O)c3ccccc3N(C)[C@]12C	66148399	HTYPXGHYSDBPHL-CVEARBPZSA-N	287.315	1.155	30	1	CDEF	
C=C1C(=O)C[C@@H](O)[C@@H](C)C(=O)[C@@H](O)[C@H]2[C@@H]1CC2(C)C	38921020	UKLJSWAWMXEFBD-ORMWDYAWSA-N	266.337	1.105	30	1	CDEF	
C=C1CO[C@@]2(O)C[C@@H](C)[C@@H]3CC(=O)C(C)=C[C@H]3[C@@]12O	138839894	UTUIPQCWJRFXEG-OGGHUHLFSA-N	264.321	1.184	30	1	CDEF	
CC/C=C/C=C/[C@]1(C)OC(N)=C(C(=O)OC)C1=O	238783941	JLEHXZOLGYXLOH-IYKPNBQOSA-N	251.282	1.210	30	1	CDEF	
C=C1CC[C@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2[C@@](C)(O)C=C[C@]12O	238765994	RXOIKFWKDNBHPU-PWCLGXPMSA-N	264.321	1.182	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)O[C@H](O)[C@]3(C)C[C@@H]12	2356415445	LTXGHOWMQPJVAT-NNGNUXPKSA-N	280.320	1.402	30	1	CDEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@H](C2CCCCC2)C1	103181769	VPNJPXJEMWZQMF-YAFRSCOQSA-N	278.312	1.311	30	1	CDEF	
C=CCC1=C[C@]2(O)C[C@@H](C(C)(C)O)O[C@]2(OC)CC1=O	2356490892	YSMFIVZRODHGNY-AEGPPILISA-N	282.336	1.095	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]12	238775646	ZMFCIMWRPFSUCY-RQEYMAQWSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CC/C(C)=C/[C@@H](O)[C@H]12	238788638	WMVRNUCMFRNMFV-NZOYVDOUSA-N	264.321	1.733	30	1	CDEF	
CC(C)CC1=[N+]([O-])C(=O)[C@@H](CC(C)C)N(O)C1=O	238735740	XUWDIZDMTOPQHK-SECBINFHSA-N	256.302	1.157	30	1	CDEF	
N#Cc1c(N)c2cnc(C3CCCC3)[nH]c-2nc1=N	473161138	ZZWAXDRVDGHHFB-UHFFFAOYSA-N	254.297	1.500	30	1	CDEF	
O=C1N=c2ccccc2=N/C1=N\C(=S)Nc1ccccc1	12376738	BXAGOCXPDXQYRT-UYRXBGFRSA-N	294.339	1.262	30	1	CDEF	
Cc1c(O)c2c(n1C)C(=O)C=C(N1[C@@H](C)[C@@H]1C)C2=O	13557516	SIIXMZZJXJSJMU-BQBZGAKWSA-N	260.293	1.395	30	1	CDEF	
CO[C@H]1C(=O)CC[C@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C	14618776	NESRXFGQJARQNM-YXMSTPNBSA-N	296.363	1.378	30	1	CDEF	endogenous,world
CCOC1=CC=C/C(=C\NN2C(=O)CSC2=S)C1=O	15953044	NXKANRKZSHPHOF-SOFGYWHQSA-N	296.373	1.295	30	3	CDEF	
COc1cc(C=C2C(=O)C=CC2=O)cc(OC)c1OC	1559716	MXWOWFVKDKDJOL-UHFFFAOYSA-N	274.272	1.804	30	1	CDEF	
C/C(=N\c1ccccc1)C1C(=O)N(C)C(=O)N(C)C1=O	103235841	KKFTVOQSLHXECC-OQLLNIDSSA-N	273.292	1.446	30	1	CDEF	
NC(=O)Nc1sc(C#Cc2ccsc2)cc1C(N)=O	28523069	UURPHNQEUBECEC-UHFFFAOYSA-N	291.357	1.799	30	1	CDEF	
CC(C)N1CC(=O)/C(=C(/O)c2ccc([N+](=O)[O-])cc2)C1=O	103211681	OPZSGAFIBQBZLF-SEYXRHQNSA-N	290.275	1.684	30	1	CDEF	
O=C(CCC1=CCN(CCCc2ccccc2)C1=O)NO	34045283	VCPPHNJDWPOMML-UHFFFAOYSA-N	288.347	1.673	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3CCC3=C[C@@H](OC3=O)[C@H]12	238756303	XASRCIGCTSZFAS-SQRMYFJTSA-N	276.288	1.277	30	1	CDEF	
C[C@H](CS)C(=O)N(CC(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2	253691510	USAXCUHSDRCEKI-VPOLOUISSA-N	271.382	1.654	30	1	CDEF	
CCC(C)(CC)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N	13687435	NEXVNGWOJXGHQZ-TXEJJXNPSA-N	262.357	1.561	30	1	CDEF	
C=CCNC1=C(N(C)C(C)=O)C(=O)c2ccccc2C1=O	169304963	CTPYJUCXPDKDGA-UHFFFAOYSA-N	284.315	1.531	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@]3(C)[C@@H](O)C[C@@H]12	158282291	GFWMTZUEXNGCDX-RVDPKJIJSA-N	264.321	1.733	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@H]2C=C(C)C(=O)C[C@H]1O	2356332045	ZSWCIGXOGJAYMQ-FMSGJZPZSA-N	264.321	1.781	30	1	CDEF	
COc1cc(O)c2c(=O)oc(C[C@H]3O[C@H]3C(C)=O)cc2c1	2356334551	JKHQGQJTVDBEGA-OCCSQVGLSA-N	290.271	1.406	30	1	CDEF	
CC=CC#CC#CC#CC=C[C@H](COC(C)=O)OC(C)=O	2356399845	IAORFJAAGNUVLG-QGZVFWFLSA-N	284.311	1.624	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](OC(C)=O)[C@@H]3[C@H](O)[C@H]12	2356451476	HJMKZIGEGUFLFR-CKEHUWGRSA-N	294.347	1.443	30	1	CDEF	
Cc1ccnc(/N=C(\N)NCCc2ccccc2)n1	28383198	SATMKFIYERQRMM-UHFFFAOYSA-N	255.325	1.564	30	1	CDEF	
CCO[C@@H]1C(=O)C(=O)C1=Nc1ccc(C(=O)O)cc1	2356860320	UDWINVWQLBSHJG-LBPRGKRZSA-N	261.233	1.014	30	1	CDEF	
COc1c(C)c(C#CC(C)=O)c2c(c1OC)OCO2	198912848	RZGRLJDEIJYNEU-UHFFFAOYSA-N	262.261	1.681	30	1	CDEF	
Cc1nn(-c2cccc([N+](=O)[O-])c2)c2c1NOC(=O)N2	89456389	IQARHCXASLMERS-UHFFFAOYSA-N	275.224	1.978	30	1	CDEF	
N#Cc1cc(-c2nc3c(N)ccnc3[nH]2)ccc1N	587250543	YLCKBZVASGAJDO-UHFFFAOYSA-N	250.265	1.661	30	1	CDEF	
CCCCNC(=S)N/N=C/c1ccccc1C(=O)O	13337964	RTMGRRRMNXQXHK-OQLLNIDSSA-N	279.365	1.983	30	1	CDEF	
C=C(CCC=C(C)C)C1=C[C@@H](O)[C@](C)(O)[C@@H](O)C1=O	14776493	FZRWFGUOALKHJG-SNPRPXQTSA-N	266.337	1.271	30	1	CDEF	
COc1cc(O)c2c(c1)[C@H](O)[C@H]1C[C@H](C)OC=C1C2=O	2356334836	OCAHDNBHANRMSH-DKYNEUFISA-N	276.288	1.939	30	1	CDEF	
C=C1O[C@@H]2[C@H](C1=C)[C@H](O)CC(=C)[C@@H]1C[C@@H](O)C(=C)[C@H]21	2356423132	OLSOYTHXHBNGLE-FBRBKTQXSA-N	260.333	1.945	30	1	CDEF	
COC1=CC(=O)c2c(O)c(C(C)=O)c(C)c(O)c2C1=O	103251467	PHRQNTXVBVJWJE-UHFFFAOYSA-N	276.244	1.518	30	1	CDEF	
O=S(=O)(CC#C/C=C\C#CCO)c1ccccc1	27735621	KNYSLCNXUGZWNH-UPHRSURJSA-N	260.314	1.016	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@@H](O)C=C(C)[C@@]12O	2356463432	ZIIYRANJNODLOF-NDPMZMCLSA-N	262.305	1.246	30	1	CDEF	
CC#CC#CC=C1C=C[C@@]2(OC=C[C@@H]2OC(C)=O)O1	2356587082	XQVRVLVORPSYNU-LSDHHAIUSA-N	256.257	1.655	30	1	CDEF	
CC#CC#CC#CC=CC=C[C@H](CCO)OC(C)=O	2356597138	VKMIPGGGIMVLND-MRXNPFEDSA-N	256.301	1.443	30	1	CDEF	
Cc1ccc([C@](C)(O)C(=O)C=CC(C)(C)O)c(O)c1	2356682721	QXFMVTGSYGOMCS-HNNXBMFYSA-N	264.321	1.804	30	1	CDEF	
CC(C)(C)NC[C@H](O)CO/N=C/c1ccccc1	34147584	KOSVPRFYSFRSGU-WFSQQTBHSA-N	250.342	1.786	30	1	CDEF	
C=CCc1c(C(=O)OC)[n+](=O)c2cc(C)c(C)cc2n1O	137261284	ZUVOBIOOPGTLAP-UHFFFAOYSA-N	289.311	1.925	30	1	CDEF	
CCCCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O	95590856	JNQHBKLRBXQHJO-UHFFFAOYSA-N	285.319	1.594	30	1	CDEF	
C[C@@H](S)[C@@H](Cc1ccccc1)C(=O)NCC(=O)O	13861155	WMSNQEDFXILECN-MWLCHTKSSA-N	267.350	1.364	30	1	CDEF	
C=CCOC(=O)[C@H](C(C)=O)[C@H](NC(=O)OC)c1ccco1	7992344	LAYPJHIPFXOLEU-VXGBXAGGSA-N	295.291	1.611	30	1	CDEF	
C=CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN	29047213	GNGXSMDBVKAQSC-ZBFHGGJFSA-N	258.365	1.938	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCC2=O)[C@@H]1O	26831621	GUPOEKUZAMFAPU-KGLIPLIRSA-N	272.304	1.364	30	1	CDEF	
CC1(C)C[C@@H]2[C@H](O)C(CO)=C3C(=O)C[C@]3(C)[C@@H]2C1	2356601416	VDVUBXWVLRLNLQ-RJXOXQKTSA-N	250.338	1.681	30	1	CDEF	
CC(C)(C)Cn1c(Cn2ccnn2)cc2cnc(C#N)nc21	28958250	JVBMXVPZGGUXPV-UHFFFAOYSA-N	295.350	1.989	30	1	CDEF	
C=C1C(=O)O[C@H]2CC(=C)[C@H]3CCC(=C)[C@@H](O3)[C@@H](O)[C@H]12	238755652	RGHVGFFFWTVFEW-XHJNMGKDSA-N	262.305	1.509	30	1	CDEF	
Cc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1[C@H]2O	299837327	JUXUNPXWSKFOFT-AWEZNQCLSA-N	281.315	1.471	30	1	CDEF	
N#Cc1ccc(OCc2nc3cnncc3[nH]2)cc1	587190151	IJACUTTZMSZBHI-UHFFFAOYSA-N	251.249	1.804	30	1	CDEF	
O=C(O)[C@H]([C@@H](O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1	15768241	WIWOKKIPMGOHHK-STQMWFEESA-O	289.267	1.242	30	3	CDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\CO)C[C@@H](O)[C@@H]12	169299967	IAYQFYAFBVYKJZ-WSTDJFBDSA-N	264.321	1.494	30	1	CDEF	
O=N[C@@H](Cc1ccc(O)cc1)C(=O)NCCS	169727912	DEKRIAGBASKZDO-JTQLQIEISA-N	254.311	1.116	30	1	CDEF	
[C-]#[N+]c1ccc(C(=O)N[C@H](CC#C)C(=O)NCCC)cc1	1857616439	ALYDHKDKNDURBL-CQSZACIVSA-N	283.331	1.885	30	1	CDEF	
NC(=O)c1cccc(C[C@@H](CCCS)C(=O)O)c1	13686665	AGWUXZTVEYUITF-LLVKDONJSA-N	267.350	1.739	30	1	CDEF	in-vivo
C[C@H](CS)C(=O)N1C[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)O	28111336	ZQWGKXOILPXFBQ-VPOLOUISSA-N	271.382	1.654	30	1	CDEF	
C=C1CC[C@H]2C[C@H]1[C@]2(CO)C[C@@H](O)C=C(C)C(=O)O	2356654072	WGXKIUPZJQCFIU-XPCVCDNBSA-N	266.337	1.733	30	1	CDEF	
CC1=CC(=O)[C@](O)([C@]2(C)CC(=O)CC2(C)C)C1=O	2356728774	USNQVQSHCJPDPF-ZIAGYGMSSA-N	250.294	1.211	30	1	CDEF	
COc1cc(O)cc(CC2=CC(=O)C[C@H](O)O2)c1	238760111	GQULPLSVOGNTLA-CYBMUJFWSA-N	250.250	1.135	30	1	CDEF	
C=CC[C@@](C)(N)c1nc2cc(C(=O)OC)ncc2[nH]1	587257560	GLTKAEXXVZFURR-CYBMUJFWSA-N	260.297	1.495	30	1	CDEF	
C[C@@]1([C@H]2CO2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962902807	VMLJWZIABZUGOR-DMDPSCGWSA-N	251.257	1.039	30	1	CDEF	
Sc1nc2n[nH]cc2/c(=N/N=C/c2cccs2)[nH]1	5974239	ZMCKMJQOFHTVDG-NYYWCZLTSA-N	276.350	1.571	30	1	CDEF	
CC1=C(NCCCCN)C(=O)c2ccccc2C1=O	27643281	QDWWGQRCRCDPEX-UHFFFAOYSA-N	258.321	1.668	30	1	CDEF	
C=C1[C@H](O)[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@@H]2[C@H]1CC[C@@]2(C)O	2356449818	ZDHVEDWQKYUSQD-NQTLXBNKSA-N	266.337	1.262	30	1	CDEF	
Cc1nc2c(C#N)c[nH]n2c(=O)c1Cc1ccccc1	100447252	DGLODFBTANILDO-UHFFFAOYSA-N	264.288	1.794	30	3	CDEF	
C(=N/c1n[nH]c(/N=C/c2ccc[nH]2)n1)\c1ccc[nH]1	53298116	PBOQCSMUVUOGMD-BGPOSVGRSA-N	253.269	1.962	30	1	CDEF	
O=[N+]([O-])/N=C1\NCC[C@@H]1Cc1ccc(Cl)nc1	103180476	GXPHAXSSXSEDOA-MRVPVSSYSA-N	254.677	1.477	30	1	CDEF	
O=C1C[C@H]2CCC3=C(C(=O)c4cccc(O)c4C3=O)[C@@H]2O1	29213810	AKFBZBHFSBPWNF-VGDKGRGNSA-N	284.267	1.793	30	1	CDEF	
C#CCNC(=O)c1c(-c2cccnc2)noc1[C@@H](C)O	2356765499	WZUBEDPZPZMAQF-SECBINFHSA-N	271.276	1.153	30	1	CDEF	
C=C1CO[C@]2(OC)C=C3C=C[C@H](O)[C@H](C)[C@]3(C)C[C@@]12O	2356789486	DJBCVNOYQWMAPV-AFHWFKKNSA-N	278.348	1.550	30	1	CDEF	
C[C@@H]1C(=O)C=C2[C@]3(O)CC(C)(C)C[C@@H]3[C@@H](O)[C@@]21C	2356848732	PHZRVCXTBKNJFU-TUPNWWJUSA-N	250.338	1.680	30	1	CDEF	
C=C(C(=O)O)[C@H](CCC(C)=O)CC1=C(C)C(=O)CC1=O	49053797	CCFUMNIQIIWCFN-LLVKDONJSA-N	278.304	1.861	30	1	CDEF	
C=C1CC[C@@H](C(=C)C)C[C@H](O)C(=C)[C@H](O)C[C@H]1O	238786603	OLVCNACAKVBEBV-APIJFGDWSA-N	252.354	1.948	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@H](O)C(=C)[C@]2(O)C1	238781687	RWRPPUAVXVJQRF-BFJAYTPKSA-N	280.364	1.964	30	1	CDEF	
C/C1=C\[C@@H](O)C[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C)[C@H]2CC1	238783825	GMKFHCZCFMYEIV-DXVYJOEKSA-N	266.337	1.813	30	1	CDEF	
N#Cc1cc2nc(C3(O)CCOCC3)[nH]c2cc1C#N	586912688	GDCKGCNEZIYSGE-UHFFFAOYSA-N	268.276	1.304	30	1	CDEF	
CC1=CC(=O)C[C@@](C)(CO)[C@]1(O)/C=C/C(C)=C/C(=O)O	13303518	AVFORCKFTWHFAR-HLJIXRRASA-N	280.320	1.222	30	1	CDEF	endogenous,in-man
N=C(N)N/N=C/c1c[nH]c2ccc(Br)cc12	1694941	FENBNNFSZUQLQX-PJQLUOCWSA-N	280.129	1.747	30	1	CDEF	
CCC1=C2C[C@]3(C)[C@H](C)[C@H](O)C[C@@H]4O[C@@]43C[C@H]2OC1=O	2356423419	YUAHUHWACOPKKP-FGLCBCFJSA-N	278.348	1.957	30	1	CDEF	
CC1=CC(=O)/C(=C(\C)NCCc2ccc(O)cc2)C(=O)O1	103004216	CKQAISMRSOWOPL-PTNGSMBKSA-N	287.315	1.828	30	1	CDEF	
C[C@@H]1[C@H](O)C[C@@H]2C(=O)C3=C(CC(C)(C)[C@@H]3O)[C@]21C	2356326315	VXKRUQOEWHSKEZ-JILUQRODSA-N	250.338	1.680	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC=C(C)[C@H](O)C[C@@H]12	2356329422	DSLLZKBJCZBPHU-BGPZULBFSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC(=O)C(C)=CCC[C@]1(C)O[C@H]21	2356516873	MZDVWXBIIWIBTB-OPQSFPLASA-N	262.305	1.941	30	1	CDEF	
COc1cccc2c1C(=O)C1=C(C2=O)[C@H](O)[C@H](C)O[C@@H]1C	2356604275	WKNIPFDPSCAKRN-CYVIZDSUSA-N	288.299	1.539	30	1	CDEF	
C[C@@H]1CCC=C2C[C@]34OC(=O)[C@H](C)[C@]3(O4)[C@H](O)[C@]21C	2356864705	VYNJYNZDQXAEMK-FKCIBCMVSA-N	264.321	1.772	30	1	CDEF	
CC1=CC(=O)/C(=C/NNc2cccc([N+](=O)[O-])c2)C(=O)O1	38168964	NXQBONKEQDDXJB-XFFZJAGNSA-N	289.247	1.425	30	1	CDEF	
C=CC[C@@]1(C[C@@H](O)C(C)(C)O)C=C2OCOC2=CC1=O	42921658	VONUNFAGLHFGLJ-HIFRSBDPSA-N	280.320	1.426	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1ccc(O)cc1)C(=O)NCC#N	82061248	FSPKJKAFAMYCGW-ZDUSSCGKSA-N	289.335	1.176	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@]3(O)CC[C@@](C)(O)[C@@H]3C[C@H]12	238755805	SFYCHZOHMRIYJL-WTBCFXLOSA-N	266.337	1.406	30	1	CDEF	biogenic
CC(C)C[C@H](O)c1nc2nc(C#N)c(C#N)nc2[nH]1	586902078	XENSFRGPGSEXCF-VIFPVBQESA-N	256.269	1.176	30	1	CDEF	
NC(=O)CCCCOC(=O)NOC(=O)Oc1ccccc1	1857621302	ITOLAZARFCLOPH-UHFFFAOYSA-N	296.279	1.499	30	1	CDEF	
C=C[C@]1(O)CC(NCCc2ccc(O)cc2)=CC1=O	13354624	QNQUWKMQUOYBLF-HNNXBMFYSA-N	259.305	1.298	30	1	CDEF	in-vitro
C=CCN1C(=O)[C@H]2[C@@H]3CC(=O)[C@H](c4ccccc43)[C@H]2C1=O	169367476	JWJDDPODSRGNFT-UQOMUDLDSA-N	281.311	1.627	30	1	CDEF	
CCNC(=O)[C@@]1(C)CCN(Cc2ccccc2C#N)C1	61902894	YRNWQUWWTXTUHT-INIZCTEOSA-N	271.364	1.906	30	3	CDEF	
CCCOc1cccc(C(=O)C[n+]2ccn(C)c2)c1	26381658	ZPLYPKXUPMZWKW-UHFFFAOYSA-N	259.329	1.984	30	1	CDEF	
COC(=O)[C@]1(C)C[C@@H]2C[C@]3(O)C(=O)C(O)=C(C)[C@]3(C)[C@@H]2C1	2356526566	BZEAXBLCXACAHJ-FODPLHKESA-N	294.347	1.748	30	1	CDEF	
CC(C)C(=O)[C@@H]1C[C@](C)(O)C2=C([C@@H](C)CC2=O)[C@@H]1O	2356626739	HSKFMRHLLSXFBY-YMLDPWDYSA-N	266.337	1.249	30	1	CDEF	
COC(=O)c1cccc(N=C2N[C](N)c3ccccc3N2)c1	2356823471	GXGITVYBMWEIQE-UHFFFAOYSA-N	295.322	1.972	30	1	CDEF	
Cc1ccnc(-n2[nH]cc(-c3ccc(C#N)nc3)c2=O)c1	36517978	YXBXEIIRBJVTBQ-UHFFFAOYSA-N	277.287	1.803	30	1	CDEF	
Nc1nonc1/C(=N/O)Nc1ccccc1Cl	45300540	RPRAFTGCRGFZSG-UHFFFAOYSA-N	253.649	1.553	30	1	CDEF	
N#C[C@]1(NC(=O)[C@@H]2C[C@H](F)CN2)C[C@H]1Cc1ccccc1	84425527	YUWXKYWHTIMUMG-ORIJERBGSA-N	287.338	1.328	30	1	CDEF	
C/C=C/C#CC#CC#C/C=C\[C@H](COC(C)=O)OC(C)=O	238764586	IAORFJAAGNUVLG-VAQHOHFNSA-N	284.311	1.624	30	1	CDEF	
C=CCCO[C@H]1Cc2cc3c(O)nc(O)nc3nc21	587560401	BEICBNFYFVNTAX-VIFPVBQESA-N	259.265	1.626	30	1	CDEF	
C[C@]1([C@H]2CO2)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963220831	FOLXREOHWODEKV-LZWOXQAQSA-N	284.315	1.448	30	1	CDEF	
C=C(C)[C@@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@@H]1O	5853846	XLBAEJKIEVPOMT-KBPBESRZSA-N	256.257	1.656	30	1	CDEF	
C=C[C@H]1CC[C@]2(O)[C@](C=C)(C1)C[C@]1(O)C[C@H](O)C=C[C@@]12O	169370808	PTICJLVVHGYEPQ-MHKQFDIHSA-N	292.375	1.063	30	1	CDEF	
C/C(=N\Nc1ccccc1)C1C(=O)N(C)C(=O)N(C)C1=O	103235944	QMVOWNLKNHGJPB-OQLLNIDSSA-N	288.307	1.141	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@@H]1CC(=O)[C@@]1(CO)O[C@@]12CO	2356461923	ZFWWIQRHKISGLW-JUDXGUMMSA-N	268.353	1.284	30	1	CDEF	
C[C@@H]1CCCC[C@H]2[C@H](CC(=O)O1)C(=O)C=C[C@@H]2O	2356671652	GMJXWCKAYFFQDQ-RHYQMDGZSA-N	252.310	1.614	30	1	CDEF	
COc1cc(O)cc(C2=C(C)C[C@H](O)C2=O)c1C(=O)O	2356754592	CAUTXTMUXHZOAX-VIFPVBQESA-N	278.260	1.206	30	1	CDEF	
O=C(CCC1=CCN(CCc2cccc(F)c2)C1=O)NO	38304184	FMALPJXNAZBNSC-UHFFFAOYSA-N	292.310	1.422	30	1	CDEF	
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@@]1(O)[C@]1(C)O[C@H]1CC=C(C)C	36461923	NESRXFGQJARQNM-OTJKEOIZSA-N	296.363	1.378	30	1	CDEF	
C=CC(C)(C)c1cc(O)c([C@H](O)[C@H](O)C(C)(C)O)cc1O	71297102	SLKADURYZNKIRG-KBPBESRZSA-N	296.363	1.727	30	1	CDEF	
CC(C)(C#N)c1ccc(N=c2[nH]c3nonc3[nH]c2=O)cc1	1911575210	JYSRBUYZOFTRFD-UHFFFAOYSA-N	296.290	1.273	30	1	CDEF	
COC1=C(C(C)=O)C(=O)O[C@@]1(C)/C=C/C=C/[C@H](C)O	223557490	MHFSYGXKTKAWDK-RLTZDAKDSA-N	266.293	1.285	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@@]12O	238763555	CJLHTKGWEUGORV-QUTRTJBFSA-N	266.337	1.406	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](O)[C@H]3[C@@H](C)C(=O)O[C@@H]3[C@@H]12	238770254	CCOGMNXJHQYPKW-ROEZNETRSA-N	266.337	1.262	30	1	CDEF	
CC(C)(C)NC(=O)[C@H]1C(=O)N(O)C(=O)c2ccccc21	204598893	ZAWAYVWTZDQFEM-JTQLQIEISA-N	276.292	1.057	30	1	CDEF	
C[C@H]1OC(=O)C=C2C3=C(OC(C)(C)CC3)C(=O)C(=O)[C@@H]21	2019944	AAFKZINCWOVPRV-RDDDGLTNSA-N	276.288	1.469	30	1	CDEF	
CN/C(=N/C1=CC(C)(C)Oc2ccc(C#N)cc21)NC#N	3934787	UDFJPJOYKICJSU-UHFFFAOYSA-N	281.319	1.716	30	1	CDEF	
NCCNc1cnc(/C=N\N=C(\N)S)c2ccccc12	27423719	CHSNFKGUPHWKFL-LSCVHKIXSA-N	288.380	1.184	30	1	CDEF	
CC(C)C/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1	28229434	NQNYNAJLTGSQFS-SXQSXHJWSA-N	283.331	1.503	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]34O[C@@H]3C[C@](C)(O)[C@@H]4C[C@@H]12	2356484978	OEGMFAFEWSCTOU-XGRDMXKUSA-N	264.321	1.423	30	1	CDEF	
C=C[C@H](O)C#CC#C[C@H](O)[C@H](O)C=CCCCCCC	2356491468	JKOCBLSUHOIHCL-BBWFWOEESA-N	276.376	1.789	30	1	CDEF	
COc1cccc(C#Cc2cccc(S(N)(=O)=O)c2)c1	72124924	XGMHQWMQPHELII-UHFFFAOYSA-N	287.340	1.742	30	1	CDEF	
CC(=O)O[C@H]1C[C@@H]2/C(=C/[N+](=O)[O-])C(=O)[C@@]1(C)C2(C)C	31852566	ILQGVKFYAJGOKQ-HUBKCWIYSA-N	267.281	1.714	30	1	CDEF	
C=CCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C	72109216	ZXBILXRDKWZLIW-XFFZJAGNSA-N	285.303	1.360	30	1	CDEF	
CC1=C2[C@H](O)[C@@H]3O[C@]3(C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1	238761636	CIAQFCCSDNTKFU-ACFFNJHBSA-N	264.321	1.423	30	1	CDEF	
CC(C)C[C@H](NC(=O)NCc1ccccc1F)C(=O)NO	95591851	JFUPFMYCQHYCQD-LBPRGKRZSA-N	297.330	1.545	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	238734234	SDBHSYNLYKOZEJ-DMLGPZFASA-N	264.321	1.182	30	1	CDEF	biogenic
COc1cc2c3c(c1)O[C@@](C)(C(C#N)C#N)[C@@H](C2)C3=O	587426304	BDMPKNGDKBRTEA-NHYWBVRUSA-N	268.272	1.865	30	1	CDEF	
C=C1C[C@@H](O)[C@@H](O)[C@H](C)C(=O)C[C@@H]2[C@H]1CC2(C)C	13483086	NGQXJSTYWWTPOG-VGYDOTAVSA-N	252.354	1.926	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3CCC(C(=O)OC)=CC[C@@H]12	2356527866	JXOSBNBCTRYGNH-ZWUHOBOKSA-N	292.331	1.915	30	1	CDEF	
C=C1CC(=O)[C@H]2C(=C)[C@H](O)C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	2356533456	GEIBYCLALAGPDY-WFDHMYCBSA-N	262.305	1.246	30	1	CDEF	
Cc1ccc2c(n1)C(=O)C(NC(=O)C(C)C)=CC2=O	28641813	WRQCMDFGGMWRLP-UHFFFAOYSA-N	258.277	1.425	30	1	CDEF	
COC(=O)[C@]1(C)CC(C)(C)[C@@H]2[C@H](O)C[C@H](C)[C@H](C=O)[C@@]21O	2356574222	RSSBVGMNANJWQY-QTVRJKKOSA-N	298.379	1.159	30	1	CDEF	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@H]12	39270070	HQTCRHINASMQOA-WFQJECDVSA-N	264.277	1.239	30	1	CDEF	
O=C1NOC(=O)C12Cc1cccc3cccc(c13)C2	40737625	PMUJEDWAWPXDHB-UHFFFAOYSA-N	253.257	1.513	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C3\C[C@H](O[C@H]3OC)[C@@H]12	238734644	RVQKTCMSRMXNIH-UYERYTMHSA-N	292.331	1.485	30	1	CDEF	
C=C1C[C@H](C[C@H](C)C(=O)C[C@H]2COC(=O)C2=C)OC1=O	238784285	WGAYVDVJAJUGKO-UWJYBYFXSA-N	278.304	1.573	30	1	CDEF	biogenic
CO[C@H]1[C@@]2(C)[C@H](CC[C@H](O)[C@@H]2C)C[C@@]23OC(=O)[C@H](C)[C@@]12O3	238753439	JFGKUQUKBHVCMX-YUXPUSEYSA-N	296.363	1.477	30	1	CDEF	
CCc1nnn(Cc2cccc(C#N)c2)c1CCO	653903407	UIWPIOGVDRPPAG-UHFFFAOYSA-N	256.309	1.295	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnn(CC(N)=O)c1	587909312	ORBPZKBBBJKHAJ-UHFFFAOYSA-N	289.722	1.430	30	1	CDEF	
CCOc1ccccc1-c1ccc(C(=O)N=C(N)N)o1	13642647	FHOFYDXQDVYNJU-UHFFFAOYSA-N	273.292	1.759	30	1	CDEF	
C[C@H](C(=O)O)C(=O)N[C@H](CS)Cc1ccccc1	27865784	KNPYRNCCTABBPX-ONGXEEELSA-N	267.350	1.364	30	1	CDEF	
CC(=O)[C@H]1[C@H](C(C)=O)C[C@H](O)[C@]23O[C@@H]2CC[C@H](C)[C@]13C	2356419822	FVNONGFKXVQSQB-AUDDTWNHSA-N	280.364	1.735	30	1	CDEF	
CCn1c(-c2cccnc2)nc2c1C(=O)C=CC2=O	64499205	ZEXSIWNUYAVVKA-UHFFFAOYSA-N	253.261	1.900	30	1	CDEF	
Cc1ccc2occ(CC3=NO[S@@](=O)N3)c2c1	34371920	XQFRIVNYSMWLNE-KRWDZBQOSA-N	250.279	1.796	30	1	CDEF	
C#CCNC[C@H](O)COc1ccc2ccccc2c1	96284204	WGDUXWMKODNMRH-HNNXBMFYSA-N	255.317	1.802	30	1	CDEF	
COc1oc(C)c2c(O)c3c(c(O)c12)C(=O)C(O)=CC3=O	238750099	DTVZPPIMLCNHFX-UHFFFAOYSA-N	290.227	1.982	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)[C@@H](O)[C@H]2O)C1	1772570975	SCSZERVKKUVYMI-QGMIFYJMSA-N	280.320	1.055	30	1	CDEF	
C#C[C@@H](C)OC1=C(O[C@H](C)C#C)C(=O)c2ncccc2C1=O	1772611969	GPBYFIVHGSQDNU-GHMZBOCLSA-N	295.294	1.749	30	1	CDEF	
CC(=O)/C=C/c1coc2cc(O)c(O)c(C(=O)O)c2c1=O	13339010	GBELALWYKXWUTF-NSCUHMNNSA-N	290.227	1.505	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@@H](O)[C@](C)(O)[C@H]21	169674900	XPIJQWSXDNIFNJ-WBSYEDSCSA-N	264.321	1.182	30	1	CDEF	
C=C[C@H](O)C#CC#C[C@@H](O)[C@H](O)C=CCCCCCC	2356491469	JKOCBLSUHOIHCL-GVDBMIGSSA-N	276.376	1.789	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@H]2C=C(C)[C@H](O)C[C@H]1O	2356498873	LLPYDSMSNNUQCD-QNSTZXKLSA-N	266.337	1.572	30	1	CDEF	
CCCC=CC=C[C@@H]1C[C@H](O)[C@@H](O)C(=O)[C@@H]1C=O	2356583181	MHZVWXOKIRZLCJ-NRWUCQMLSA-N	252.310	1.025	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]2(C)C[C@H]1O)[C@@]31CO1	2356637906	KJKDVAAIVMZYPO-BXPKWHOZSA-N	266.337	1.011	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)C[C@H](O)[C@@H](C(C)(C)O)C[C@]12O	2356737242	FJPRABNPMYDAOJ-VIRABCJISA-N	268.353	1.185	30	1	CDEF	
CCOC(=O)CN1C(=O)[C@H](OC)[C@H]1C(S)(CC)CC	73162941	JHDDWDFFRMDJLQ-MNOVXSKESA-N	289.397	1.264	30	1	CDEF	
O=C1C=CC=C/C1=C1\C=C(C(=O)N2CCCCCC2)NO1	137957455	MJNKPLOSILDTCK-QINSGFPZSA-N	286.331	1.757	30	3	CDEF	
Cc1c(/N=C2\NC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl	40939268	YGFLHEFMYLKXNU-VXGBXAGGSA-N	290.754	1.546	30	1	CDEF	
C=CCn1cc(C(=O)c2ccc(OC)cc2O)ccc1=O	45258986	SODVIFBNZHRQDX-UHFFFAOYSA-N	285.299	1.980	30	1	CDEF	
NC(=S)N/N=C1\CCc2cc(Br)ccc21	40897690	RDAOLKVZMVZGPI-UKTHLTGXSA-N	284.182	1.933	30	1	CDEF	
Cc1cc(C)cc(-c2ccc(C(=O)N=C(N)N)o2)c1	13642724	XKDSBDBLVGIDSJ-UHFFFAOYSA-N	257.293	1.977	30	1	CDEF	
N#Cc1c(N)nc(OCCO)c(C#N)c1-c1ccco1	1857614956	ZJSWMUREHOXAIH-UHFFFAOYSA-N	270.248	1.038	30	1	CDEF	
COc1ncc(C#CC(=O)c2ccccc2OC)c(OC)n1	1654730	MDPIZXUYNPAJKS-UHFFFAOYSA-N	298.298	1.737	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)Cc1ccccc1-2	103241373	FGQLNLNSOMKVOD-UHFFFAOYSA-N	251.289	1.671	30	1	CDEF	
C[C@@]12C[C@@H](N/C(=N/C#N)N1)c1ccc(Cl)cc1O2	103204689	IRDBCZPRCOFTDW-BXKDBHETSA-N	262.700	1.910	30	1	CDEF	
Cc1ncc([N+](=O)[O-])n1CC/N=C/c1ccccc1O	103217476	BQZIXBWQBAJWAZ-RIYZIHGNSA-N	274.280	1.924	30	1	CDEF	
Cc1ccnc(/C(N)=N/NC(=S)N2CCCCC2)c1	103237866	VEFNSJMAXNMXEQ-UHFFFAOYSA-N	277.397	1.371	30	1	CDEF	
COc1c(C)nc(/N=C(\N)NCCc2ccccc2)nc1C	28376701	RQLSIDYVMUIDQQ-UHFFFAOYSA-N	299.378	1.881	30	1	CDEF	
Cc1c(C#N)ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)c1C	28704378	VDMPLNXJTJYMAI-OLZOCXBDSA-N	285.303	1.077	30	1	CDEF	
CCCCC[C@H]1C(=O)C=C[C@@H]1CC(=O)NCCO	40393065	OFJYPAQENWWQMT-VXGBXAGGSA-N	253.342	1.437	30	1	CDEF	
CC(C)C[C@H](NC(=O)N1CCCCC1)C(=O)NCC#N	82065446	YSPCCASDDXLVFJ-LBPRGKRZSA-N	280.372	1.236	30	1	CDEF	
CC/C=C(\C)C(=O)C[C@H](O)C[C@H]1CCC(=O)NC1=O	238732415	ZMMFJEPVGYCTIN-MJMLHWTPSA-N	267.325	1.106	30	1	CDEF	
C[C@@H]1C[C@]23[C@@H]4CCCN2C[C@@H]2O[C@@H]2[C@@]13[C@H]1C[C@H]4OC1=O	257487911	MVITYUVPZPGMRM-GCAJWQHDSA-N	275.348	1.190	30	1	CDEF	
C=CCOc1c(OC)cccc1OC[C@@H](O)CNC(C)C	169324345	WJXKEXFVRCEISF-ZDUSSCGKSA-N	295.379	1.998	30	1	CDEF	
Cn1c(O)c(C=Nc2ccc(Cl)cc2)c(=O)n(C)c1=O	1779609635	HVRXMJNNABTRRA-UHFFFAOYSA-N	293.710	1.194	30	1	CDEF	
C#CCN(C)Cc1ccc(Cc2cn(C)nn2)cc1	1857620498	FTYCTGZWJXCXGA-UHFFFAOYSA-N	254.337	1.471	30	1	CDEF	
N#Cc1c(O)nc(NCCO)nc1-c1ccc(F)cc1	18152985	RONQTXGHKZDWND-UHFFFAOYSA-N	274.255	1.264	30	1	CDEF	
C[C@@H](CS)C(=O)N(CC(=O)O)Cc1ccco1	27724471	SISFSBJXTQYYDZ-QMMMGPOBSA-N	257.311	1.259	30	1	CDEF	
CC1(C)CC(=O)C2=C(O1)C1=C[C@H](C(C)(C)O)O[C@H]1[C@@H](O)C2	2356450165	JYXSZFDEOPSZCU-ZKYQVNSYSA-N	294.347	1.238	30	1	CDEF	
C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@H]1O	2356452803	DIYDAYLXSSIFKI-FQUUOJAGSA-N	264.321	1.492	30	1	CDEF	
CC1=C[C@H](O)[C@]2(CC1=O)[C@H](C)[C@H](O)C[C@@H]2C(C)C	2356362941	IRHOLWCLSBJOSB-MYYUVRNCSA-N	252.354	1.926	30	1	CDEF	
CCC=C(C)C(=O)C[C@H](O)C[C@H]1CCC(=O)NC1=O	2356439677	ZMMFJEPVGYCTIN-GHMZBOCLSA-N	267.325	1.106	30	1	CDEF	
COc1ccccc1C1=CNN/C1=C1\C=CC(=O)C=C1O	103658512	IZUHTGPIJDSVNI-FOWTUZBSSA-N	282.299	1.979	30	3	CDEF	
NC1=CC(=O)c2ccc(-c3cccc(C(=O)O)n3)nc2C1=O	100023781	HAEQQPWTMBVMLJ-UHFFFAOYSA-N	295.254	1.063	30	3	CDEF	
C=C1C(=O)CC=C(C)[C@H](O)[C@H](O)[C@@H]2[C@@H]1CC2(C)C	2356616480	YEIMVIJKXVOUFS-VZZFWQQMSA-N	250.338	1.846	30	1	CDEF	
Fc1cccc(/C=N\Nc2ncnc3[nH]cnc23)c1	33695815	CGTJZXDMSBUDQY-DVZOWYKESA-N	256.244	1.938	30	1	CDEF	
CCCCCCCCS(=O)(=O)N[C@H]1CCOC1=O	43463132	KVYVYVFCHBBWAN-NSHDSACASA-N	277.386	1.582	30	1	CDEF	
N#Cc1cccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc12	586930045	MWIGZTNTEMIENR-UHFFFAOYSA-N	287.304	1.077	30	1	CDEF	
N#Cc1cc(Cl)c2[nH]c(COCC(=O)O)nc2c1	587562959	KIALFHGHVBEONL-UHFFFAOYSA-N	265.656	1.689	30	1	CDEF	
CCCCC#C[C@@H]1C=C[C@@H](OC(C)=O)[C@@H](COC(C)=O)O1	169365974	QDENTLMYBDGBCI-BZUAXINKSA-N	294.347	1.998	30	1	CDEF	
CC#CC#C/C=C1\C=C[C@]2(OC=C[C@@H]2OC(C)=O)O1	5574971	XQVRVLVORPSYNU-OOHOIJMXSA-N	256.257	1.655	30	1	CDEF	endogenous,in-man
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@@H]2[C@@H](O)C=C(C)CC[C@H]1O	2356399127	NFYGKJDVOAYRIF-NIFZNCRKSA-N	296.363	1.199	30	1	CDEF	
O=C1C=C[C@]2(O)C[C@H](NC(=O)C=Cc3ccccc3)O[C@H]2C1	2356489623	DPHMUUPBVSFDQB-UAGQMJEPSA-N	299.326	1.191	30	1	CDEF	
CC=CC(=O)C1=C(OC)O[C@](C)(C=CC=C[C@@H](C)O)C1=O	2356543721	SDJFAZYNJXZUJT-BDJLRTHQSA-N	292.331	1.841	30	1	CDEF	
CC[C@@H]1[C@@H](C)C[C@@H](C)C12C(=O)NC(S)NC2=O	212526675	MBSDENFZBBIVCM-UFJQYIFVSA-N	256.371	1.134	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)[C@@H]3[C@H](C[C@@H]12)[C@](C)(O)C[C@H]3O	238746103	VNPALOJXXXSTCR-GGZSWOCBSA-N	264.321	1.182	30	1	CDEF	
CC1=C[C@H](O)[C@@]23O[C@]2(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]13	238772094	WYLYASIANZEUSE-NKRKBIQJSA-N	264.321	1.423	30	1	CDEF	
C#CC(=O)N1[C@H](CCCC)SC[C@@H]1C(=O)OCC	473247443	CYIXWHBIPFIPOI-PWSUYJOCSA-N	269.366	1.643	30	1	CDEF	
O=C(NO)[C@H](Cc1ccncc1)C(=O)NCc1ccccc1	1772583669	BREYSPRJVUWNGM-CQSZACIVSA-N	299.330	1.062	30	1	CDEF	
N/N=C1\c2ccccc2[C@@H]2/C(=N\N)c3ccccc3[C@H]12	5813207	RXYVGJAAYBZNML-GSKTZKTLSA-N	262.316	1.907	30	1	CDEF	
CC[C@@H](C)/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1	13806437	DBRCETFVPGKNQH-IAUDOCNISA-N	269.304	1.777	30	1	CDEF	
C#CCOC(=O)c1c(O)[nH]c2cc(Cl)ccc2c1=O	13833613	MQIDSLIDUACITM-UHFFFAOYSA-N	277.663	1.677	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C([C@@H](O)C[C@@H](C)O)[C@@H](C)CC[C@@H]12	16955909	VIFBXKZSTOPKMA-CLLIJAQVSA-N	266.337	1.572	30	1	CDEF	biogenic
C#CCNc1[nH]c(=N)c(C#N)c(-c2ccccc2)c1C#N	1857613626	ZLWFRTDAEJWMMS-UHFFFAOYSA-N	273.299	1.950	30	1	CDEF	
CCCc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl	103200060	WKVVEBPMLWPZEV-UHFFFAOYSA-N	297.746	1.640	30	1	CDEF	
C=C1C[C@H](O)CC(C)(C)[C@@]1(O)C=CC(O)=CC(=O)O	2356695331	CMQXSJBHSZDILZ-SMDDNHRTSA-N	268.309	1.537	30	1	CDEF	
C=C[C@@H](O)c1ccc2c(c1CO)O[C@@H](C(C)(C)O)C2	2356821292	FZDUUBNBZKNAFZ-CHWSQXEVSA-N	264.321	1.473	30	1	CDEF	
O=C(O/N=C/c1ccc(F)c(F)c1)N1CCOCC1	35976902	VQNMCSVRBDJNQG-OVCLIPMQSA-N	270.235	1.768	30	1	CDEF	
CN(C)C(=S)N/N=C/c1cnc2ccccc2n1	49783901	OVYWOXRCBZTDRP-RIYZIHGNSA-N	259.338	1.400	30	1	CDEF	
NC1=C(/C(N)=N\O)[C@H]2CCCN2C(=O)N1c1ccccc1	49722506	YVUBTLUYFCGWHX-SNVBAGLBSA-N	287.323	1.008	30	1	CDEF	
N#Cc1cc(O)cc(-c2nc3c(N)ncnc3[nH]2)c1	587189844	FTIZOUCIFUFARZ-UHFFFAOYSA-N	252.237	1.179	30	1	CDEF	
C[C@H](Cc1nc2cc(Cl)nc(C#N)c2[nH]1)N(C)C	587190617	IVKYFCFRZQLUSN-SSDOTTSWSA-N	263.732	1.976	30	1	CDEF	
C#C[C@@H](C)NCCc1cccc(OC(=O)N(C)C)c1	13492353	JVYLHZUZDRCHDQ-GFCCVEGCSA-N	260.337	1.901	30	1	CDEF	
CCC1([C@@H](N)C(=O)N2[C@@H](C#N)C[C@H]3C[C@H]32)CCOCC1	169350002	ZFGNDIADBBNULH-LOWDOPEQSA-N	277.368	1.033	30	1	CDEF	
C[C@H](CS)C(=O)N1C(=O)[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)O	169351547	SZZIPICGSZDZRE-UTINFBMNSA-N	285.365	1.181	30	1	CDEF	
Cc1cc(NC(=O)[C@@H](C#N)C(=O)C2CC2)ccc1C#N	16062	ROBREFIKRIXVSQ-ZDUSSCGKSA-N	267.288	1.924	30	1	CDEF	
CC1=CC(=O)[C@]2(C[C@@H]1O)[C@H](C)[C@H](O)C[C@@H]2C(C)C	2356326328	VXNBSBUJKPFQKE-XLFUENPSSA-N	252.354	1.926	30	1	CDEF	
O=C(O)COc1ccc(Br)cc1/C=N\O	8579698	KQGJMMVLCDHRAB-WCIBSUBMSA-N	274.070	1.721	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2CC(=O)C[C@@H]12	2356581194	OFCPFJBHYYGYRX-CMASVZPBSA-N	250.294	1.080	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccccn1	195519497	MQPZDGXDGLFEIS-FNORWQNLSA-N	265.077	1.195	30	1	CDEF	
N#Cc1cnc(C(N)=O)c(NCc2ccccc2)n1	95596595	ARYMQZWKUSIEEH-UHFFFAOYSA-N	253.265	1.059	30	1	CDEF	
CC#CC#CC#C/C=C/[C@H]1CCCO[C@H]1OC(C)=O	238767996	NURYUQXBYDVVSK-HLZWWYGYSA-N	256.301	1.889	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H](O)[C@]3(C)CCC[C@H](C)[C@@H](C[C@H]12)O3	238747702	NVFWOVKWYXSZQB-GYJLRNAKSA-N	266.337	1.813	30	1	CDEF	
COc1cc2c3c(c1)O[C@](CCC=O)(C(=O)O)[C@@H](C2)C3=O	587446937	IRWOSEURBAPPPW-BONVTDFDSA-N	290.271	1.245	30	1	CDEF	
Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)CCS)ccc12	71789430	ZPZKELQERPUORO-NSHDSACASA-N	292.360	1.687	30	1	CDEF	
CCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	5807748	VIVAYDMPIRHVDB-SADCGLOJSA-N	291.391	1.991	30	1	CDEF	
O=C(O)C(=O)/C=C(\O)c1cccn1Cc1ccc(O)cc1	5974217	JLZDHJHNHSOZKN-JYRVWZFOSA-N	287.271	1.795	30	1	CDEF	
CCOC(=O)CNC(=S)N/N=C(\CC)c1ccccn1	169320588	VFSNQCUCAAGDLC-MHWRWJLKSA-N	294.380	1.223	30	1	CDEF	
CCCCCCC#Cc1nc(N)c2ncn(CCO)c2n1	169352926	CEXFAYOGPLMFMH-UHFFFAOYSA-N	287.367	1.723	30	1	CDEF	
CCCCn1c(=O)c2[nH]c(C#N)nc2n(CCCC)c1=O	165092544	JBMMFWYMLAHLOD-UHFFFAOYSA-N	289.339	1.358	30	1	CDEF	
C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)[C@H]1O	2356452805	DIYDAYLXSSIFKI-XDQVBPFNSA-N	264.321	1.492	30	1	CDEF	
C=C(C(=O)OC)[C@@H](C=C1C(=O)C=C[C@@]1(C)O)CCC(C)=O	2356587290	GMTOICFVSYRGDZ-MLGOLLRUSA-N	292.331	1.517	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CCC3=C[C@@H](OC3=O)[C@@H]12	2356628766	DGBLJQVFQAOQQC-LPWJVIDDSA-N	276.288	1.037	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]13O[C@@H]1C[C@H](O)[C@@]23C	2356658476	TZWAFSAXUHHSKV-CDNTXPQHSA-N	266.337	1.503	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3CC(=O)[C@@](C)([C@]2(C)C[C@@H]1O)[C@@]31CO1	2356720427	ZYAWULQJNUIZDC-LKUTUIMVSA-N	264.321	1.219	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)C[C@H](O)[C@@H](C(C)(C)O)C[C@@]12O	2356737240	FJPRABNPMYDAOJ-DDHJSBNISA-N	268.353	1.185	30	1	CDEF	
CC(C)C1=C[C@H]2[C@@H](C(CO)=CC1=O)[C@H](O)C[C@H]2C	2356831128	JMIVMPNXCOQVLE-WZZPKWGDSA-N	250.338	1.703	30	1	CDEF	
CN(C)c1nc(C#N)nc(Nc2ccccc2)c1N	40901459	IYPZIUGSTCDORM-UHFFFAOYSA-N	254.297	1.740	30	1	CDEF	
CC(C)C[C@@H](NC(=O)Nc1cccnc1)C(=O)NCC#N	82061272	AGDMUYOTJQYSMA-GFCCVEGCSA-N	289.339	1.258	30	1	CDEF	
COC1=CC(=O)[C@@H]2c3ccc(O)cc3C=C[C@@H]2C1=O	238742731	RXNBGJKPTPEULT-SMDDNHRTSA-N	256.257	1.801	30	1	CDEF	
C[C@H](Nc1ncc(C(=O)NO)cn1)c1ccncc1	166685268	UYQRPBKIKYLDGQ-QMMMGPOBSA-N	259.269	1.164	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H](O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	6032347	SDBHSYNLYKOZEJ-XFKURJONSA-N	264.321	1.182	30	1	CDEF	
C=C(C)[C@@H]1CC[C@H](C)[C@@]2(O)[C@@H]1C=C(C)[C@@H](O)[C@H]2O	2356323064	HDMGZVUWLBSYIE-BBZRCZKMSA-N	252.354	1.638	30	1	CDEF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@H](O)[C@@]2(C)O[C@@H]2CC1	2356529927	WNEGXMRSWCAVKI-VXZZIDTMSA-N	266.337	1.813	30	1	CDEF	
CC(NCCCN1CCOCC1)=C1C(=O)C[C@H]2[C@H]1C2(C)C	2356739677	SEPHTEPBLLALDK-XJKSGUPXSA-N	292.423	1.817	30	1	CDEF	
CCCCCCCCN(O)N[C@@H](COC)[C@@H](C)O	2356874170	YTOSQZCWPSINPI-OLZOCXBDSA-N	262.394	1.939	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1cccc(C#N)c1)C(=O)NCC#N	82064995	BDXNVJNIJNYLLD-AWEZNQCLSA-N	298.346	1.343	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@H](CO)CC[C@H]1O	238733813	TZPNSKUJWADAOC-XBDPKTDKSA-N	266.337	1.264	30	1	CDEF	
CC1=C[C@H]2[C@@H](CC1=O)C(C)=C[C@@H](O)[C@H](O)C2(C)C	238757016	CQRLMLGIILGTKT-VTPLQMEGSA-N	250.338	1.846	30	1	CDEF	
N#Cc1c(-c2cccc(C=O)c2)[nH]c2nc(N)nc(N)c12	263620479	GUABVUFADFGUJA-UHFFFAOYSA-N	278.275	1.473	30	1	CDEF	in-vitro
Cc1sc2c(c1C)CCN[C@@H]2[C@H](C=O)[N+](=O)[O-]	963011344	PIWVNUQJLDAMMF-VHSXEESVSA-N	254.311	1.396	30	1	CDEF	
C=CCCOc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1	13474888	VZQLTAPRNYDQJD-GFCCVEGCSA-N	276.292	1.292	30	1	CDEF	
CC1=CC(=O)[C@@]2(C(C)(C)O)C[C@@]3(O)C(C)=CC[C@]13O2	103005789	JAFPUBAHPUVGPL-QLFBSQMISA-N	264.321	1.265	30	1	CDEF	
N#Cc1cccc(C[C@@H](N)CC(=O)N2CCSC2)c1	28364309	HUHXVRFHFWHJOQ-CYBMUJFWSA-N	275.377	1.351	30	1	CDEF	
C[C@H](CO)C1=C[C@]2(C)C(=CC1=O)[C@@H](O)CC[C@H]2C	2356459072	WVUKSFFMVHSMJD-NRWDQBFYSA-N	250.338	1.847	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@H](O)C[C@@H]3O)C[C@@H]12	2356534182	XCGRJSZSZBYZRC-UHNMOKONSA-N	264.321	1.326	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@@]34C[C@H](O[C@@H]4O)[C@H]12	238766240	OURDJVKQQOPENX-NEUVZHHSSA-N	278.304	1.069	30	1	CDEF	
N#Cc1c(N)nc2c(cc(O)n2-c2ccccc2)c1N	957986615	PAUCMPSNSLCFFI-UHFFFAOYSA-N	265.276	1.767	30	1	CDEF	
C[C@@H]1C(=O)C=CC(C)(C)[C@@H]2C=C(CC[C@@H]1O)C(=O)O2	1857743608	FREFZGFGJVXERK-GAFUQQFSSA-N	264.321	1.781	30	1	CDEF	
O=C(/C=C/c1ccc(CNC(=O)c2cccnc2)cc1)NO	13531620	NOOZJYFJUZJPAV-BQYQJAHWSA-N	297.314	1.530	30	1	CDEF	
CCCNc1nc(=O)c(C#N)c(-c2cccnc2)[nH]1	3649619	QVRPSHMKZSPDEM-UHFFFAOYSA-N	255.281	1.525	30	1	CDEF	
C#CC=CC[C@@H]1O[C@H]2C[C@H]1O[C@H](CC)[C@H](O)C[C@H]2O	2356379448	UVRUJKKJLZZAJL-PMXAPFLYSA-N	266.337	1.013	30	1	CDEF	
C/N=C(\C)C1=C(O)[C@@H](C(=O)OC)C(C)(C)CC1=O	101480478	GVNASBQJACEVCV-UQDQQJHMSA-N	253.298	1.677	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](N2N=CCCC2=O)[C@@H]1O	27557112	WSULGKFMDMJIFG-GJZGRUSLSA-N	299.330	1.739	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1cccc(C#N)c1	2356300474	MEKZMTYOESBGFQ-SQNIBIBYSA-N	279.387	1.991	30	1	CDEF	
C[C@](O)(C(=O)Nc1ccccc1C#N)C(F)(F)F	26376624	KRMYJAYLHTVWNH-JTQLQIEISA-N	258.199	1.810	30	1	CDEF	
CC(C)=CCCC(C)=C1C[C@H](O)[C@@](C)(O)[C@H](O)C1=O	2356550384	NLHKOAOSUWNDDM-NWANDNLSSA-N	268.353	1.495	30	1	CDEF	
C=CC1([C@@H](N)C(=O)N2[C@@H](C#N)C[C@H]3C[C@H]32)CCCC1	148939688	XRSXFIGDFPLGOG-LOWDOPEQSA-N	259.353	1.573	30	1	CDEF	
Cc1cccc(CN2CC=C(CCC(=O)NO)C2=O)c1	95575291	ZKMBAGBVQCKSAY-UHFFFAOYSA-N	274.320	1.549	30	1	CDEF	
CC1=NN(C)C(=NC(=O)Cc2ccc(Cl)cc2)C1=[N+]=[N-]	377846951	QXMVSEHRSFWVQY-UHFFFAOYSA-N	289.726	1.800	30	1	CDEF	
O=C1C=C(NCC(=O)N2CCCC2)c2ccccc2C1=O	473156122	SMOBVYBLZVPNHW-UHFFFAOYSA-N	284.315	1.005	30	1	CDEF	
CCCCCCCCCCNC[C@@H]1OC[C@H](N)[C@H]1O	1857647163	BICSYUQEDUIRJS-SOUVJXGZSA-N	272.433	1.804	30	1	CDEF	
C=C(C(=O)O)[C@H](/C=C1\C(=O)C=C[C@]1(C)O)CCC(C)=O	13307319	ARZDSTJTDVJYCF-YYSJNBEOSA-N	278.304	1.429	30	1	CDEF	endogenous,in-man
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)C(=O)C[C@@H]12	169669649	WYCIPDZFDDAEAC-DDNRWTCHSA-N	260.289	1.166	30	1	CDEF	biogenic
CN/C(=N\[N+](=O)[O-])NC[C@@H]1CO[C@@H](c2ccccc2)C1	103291924	GRRWWLIPDNDJQV-ZYHUDNBSSA-N	278.312	1.121	30	1	CDEF	
N/C(=N\NC(=S)N1CCCCC1)c1ccccn1	103237882	WUGXLKZMWVBROV-UHFFFAOYSA-N	263.370	1.062	30	1	CDEF	
CCCNc1ncnc2c1c(C#N)cn2COCCOC	27099171	ICKYATVBGTVDQC-UHFFFAOYSA-N	289.339	1.745	30	1	CDEF	
CN(C)Cc1cc(-c2csc(N=C(N)N)n2)c[nH]1	27633746	JWXQIRLTOMCOMD-UHFFFAOYSA-N	264.358	1.105	30	1	CDEF	
C=C[C@](C)(O)CC(=O)C[C@]1(C)CC[C@H](C(C)(C)O)O1	2356557077	ZFYOQBDWZOFODY-SNPRPXQTSA-N	270.369	1.981	30	1	CDEF	
CO[C@@H]1C[C@H](O)C2=C(C[C@@H]3[C@H](C(C)=O)CC[C@]3(C)O2)C1=O	2356793869	HPHXHLSWOFZEGM-PHCHWBIASA-N	294.347	1.383	30	1	CDEF	
CC(C)=CC(=O)C[C@H](C)[C@H]1C[C@H](O)[C@@](C)(O)[C@H]2O[C@H]21	34316856	YFDIAFVTFRYMNI-WUXGHAJSSA-N	268.353	1.447	30	1	CDEF	
C=CC(C)(C)c1cc(O)c([C@@H](O)[C@@H](O)C(C)(C)O)cc1O	71297105	SLKADURYZNKIRG-ZIAGYGMSSA-N	296.363	1.727	30	1	CDEF	
O=C(CC[C@H](c1ccc(F)c(F)c1)P(=O)(O)O)NO	72114777	WIEOHPNCBSMHIO-SECBINFHSA-N	295.178	1.469	30	1	CDEF	
C=C1C[C@@](C)(Cn2cnc3c(=S)[nH]cnc32)OC1=O	49908170	GFUASKIWPKXDRW-LBPRGKRZSA-N	276.321	1.751	30	1	CDEF	
CO[C@H]1CC2=C(C(=O)c3cnc(N)nc32)C(C)(C)C1	238775562	QUIQOTTULIPJRU-ZETCQYMHSA-N	259.309	1.844	30	1	CDEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2c(O)nc(=N)[nH]c2[nH]1	587191819	RYRSEVJDUSNPEJ-ZETCQYMHSA-N	296.290	1.483	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@@]1(C)[C@@H](O)CCC(=C)[C@]21O	15056175	CFUWPZZLCJXNSQ-MIBAYGRRSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
COC(=O)/C(=N/Nc1ccccc1C(=O)OC)[C@@H](C)N=O	169691879	VYNOTBBEZCTJGU-JNFXEEFXSA-N	293.279	1.569	30	1	CDEF	
N#CC[C@H](c1ccccc1)c1c[nH]c2c(=O)[nH]c(N)nc12	8391	XOEJFHLULPTTDD-SNVBAGLBSA-N	279.303	1.879	30	1	CDEF	
COC(=O)C1=CC[C@@H]2[C@H](C[C@]3(C)O[C@@H]3CC1)OC(=O)[C@H]2C	2356384138	LHKOMUOZSOOUEK-JAZUZQGESA-N	294.347	1.995	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cnccc2=O)[C@@H]1O	27555968	SUKBRBMBAABVIV-CABCVRRESA-N	297.314	1.236	30	1	CDEF	
CCCCCCCc1c(O)noc1C[C@@H](N)C(=O)O	42764966	JDLIHBPSEBOGSR-SNVBAGLBSA-N	270.329	1.848	30	1	CDEF	
C#CCN(C)Cc1cc2ccc(OC)cc2oc1=O	1911585169	OSEZWXSRNKXOPX-UHFFFAOYSA-N	257.289	1.867	30	1	CDEF	
C=C1[C@H](O)[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O	238775597	ZDHVEDWQKYUSQD-RUFHOYTMSA-N	266.337	1.262	30	1	CDEF	
C=C1CC[C@H]2[C@H]1CC1=C(C)C(=O)O[C@]1(O)[C@H]1O[C@@]21C	238772346	NRGAJUGIHPEOKU-PJDGIUQASA-N	262.305	1.692	30	1	CDEF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNc1nc2ccccc2[nH]1	13122331	GAWSSNLFMXRZOG-CMDGGOBGSA-N	297.274	1.663	30	3	CDEF	
CC1=C2OC(C)(C)c3cc(O)c(C=O)c(c32)C(=O)C1=O	14439242	UQQQVEQHJMECFI-UHFFFAOYSA-N	272.256	1.966	30	1	CDEF	
CC(C)(C)NC(=S)N/N=C/c1ccc([N+](=O)[O-])o1	8510507	MITWAIGBOWSBSH-IZZDOVSWSA-N	270.314	1.784	30	1	CDEF	
C[C@]1(O)CC[C@@H]2[C@](O)(C1)[C@@H]1O[C@@H]1[C@]1(C)OC(=O)CC[C@]21C	2356334236	CBGRIGQKMAWNBD-BBFWUDBLSA-N	296.363	1.152	30	1	CDEF	
CO[C@@H]1O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@@H]3OC(=O)[C@@H]1[C@H]32	2356786929	TUUBFKVUAKIOMJ-PPWXVPFTSA-N	294.347	1.803	30	1	CDEF	
C[C@@H]1CO[C@@]23C=CC(=O)[C@H]1[C@]2(C)[C@@H](C)CC[C@H]3O	2356853004	QVNUCHLUIPSCSL-QPPDSGJXSA-N	250.338	1.944	30	1	CDEF	
C=CC[C@@H]1NS(=O)(=O)O[C@@H](CCc2ccccc2)[C@@H]1O	36383250	UHABPAARXCCEST-MELADBBJSA-N	297.376	1.158	30	3	CDEF	
N#C[C@@]1(NC(=O)[C@@H]2C[C@H](F)CN2)C[C@H]1Cc1ccccc1	84425525	YUWXKYWHTIMUMG-HOSILWTGSA-N	287.338	1.328	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]12	238742457	GLYOYLKOLBGAMF-RETINCHFSA-N	266.337	1.572	30	1	CDEF	
CCCCCCCCN1C[C@@H](O)[C@H](O)[C@@H](O)[C@H]1CCC	299864772	MTSGLSSAKHZNHI-WCVJEAGWSA-N	287.444	1.914	30	1	CDEF	
N#Cc1ccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1F	587142942	HGDZPMJVCVUJDD-UHFFFAOYSA-N	289.233	1.774	30	1	CDEF	
C=CCn1c(O)c(C=Nc2ccc(F)cc2)c(O)nc1=O	1779598602	JIYZMRAVEZJEIV-UHFFFAOYSA-N	289.266	1.730	30	1	CDEF	
Fc1ccc(C#CCO/N=C2\CN3CC[C@@H]2C3)cc1	13780107	LBEPAYHAANAFQE-BVFVFODLSA-N	258.296	1.885	30	1	CDEF	
C#C[C@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCCC1	14950297	FRGISDJQXAKTDV-IHRRRGAJSA-N	259.353	1.410	30	1	CDEF	
CC=CC=CC(=O)C[C@@H](O)[C@]1(C)OC(=O)C(C)=C1O	2356450228	MPGNEXMCCPAGHU-RISCZKNCSA-N	266.293	1.586	30	1	CDEF	
Cc1cccc(NC(=O)C[n+]2cccc(C(N)=O)c2)c1	7739325	XDCLNKBSMKJPQA-UHFFFAOYSA-O	270.312	1.020	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(CO)O[C@H]3C[C@H]12	2356412722	YRFJFVZZYRWHRF-HGPDSQILSA-N	252.354	1.880	30	1	CDEF	
CCOC(=O)[C@H]1C[C@]12C(=O)Nc1ccc(C#N)cc12	34817181	OKKVJFOYRQOFSD-QMTHXVAHSA-N	256.261	1.331	30	1	CDEF	
C=C(C)[C@H]1O[C@H]2C(=O)c3ccccc3C(=O)[C@@H]2[C@H]1O	238778850	UJFPBIAXTXQMNB-JUDXGUMMSA-N	258.273	1.386	30	1	CDEF	
COC1=C(O)C(=O)c2c(c(O)c3coc(C)c3c2O)C1=O	238779403	BNOQYZJRTXXCCT-UHFFFAOYSA-N	290.227	1.947	30	1	CDEF	
C=CCNC(=O)C1(S(=O)(=O)c2ccccc2)CC=CC1	15933784	YGBUBRYQFHOXAZ-UHFFFAOYSA-N	291.372	1.851	30	3	CDEF	
CC(C)NC[C@@H](O)COC1=CC(=O)C(=O)c2ccccc21	27993339	IVFBLZWKXKCXRZ-LLVKDONJSA-N	289.331	1.168	30	1	CDEF	
CCOc1nc(C(=O)NCc2ccncc2)cc(N)c1C#N	63298519	GPVFWBNYDOWIIQ-UHFFFAOYSA-N	297.318	1.259	30	1	CDEF	
CC(C)=CCCC(C)=C1C[C@H](O)[C@@](C)(O)[C@@H](O)C1=O	2356550378	NLHKOAOSUWNDDM-AEGPPILISA-N	268.353	1.495	30	1	CDEF	
CC1=CC(=O)[C@H]2[C@@]3(CCC[C@@]2(C)CO)C(=O)OC[C@@H]13	2356728888	WVFISJMVKOHPSH-FDEJFUCISA-N	264.321	1.474	30	1	CDEF	
CCO[C@H](C)CNC(=S)N/N=C/c1cccnc1	145344301	OTMRJWOZFMGMST-KXUVPBGPSA-N	266.370	1.305	30	1	CDEF	
COc1cccc2c1C(=O)C1=C(C2=O)[C@@H](O)[C@H](C)O[C@@H]1C	238780855	WKNIPFDPSCAKRN-KXEKKFMESA-N	288.299	1.539	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cncn(C)c1=O	587912372	GDKKSZBPCWCIAA-UHFFFAOYSA-N	274.707	1.842	30	1	CDEF	
C=CCOc1ccc(OC)cc1OC[C@H](O)CNC(C)C	169321252	FWDXFEPWZFFHCG-CYBMUJFWSA-N	295.379	1.998	30	1	CDEF	
CCOC(=O)C/N=C/C(C(=O)Nc1nccs1)=C(/C)O	1779851151	URUPLJAPXMYMIY-MZXXYDPMSA-N	297.336	1.548	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12	13326737	ZAPNUFCAIXITRW-DWHUVFLISA-N	264.321	1.326	30	1	CDEF	biogenic,in-man
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)CC/C(C)=C\[C@@H](O)[C@H]12	15059004	YMNZWKHEJQGPIA-XXOFNSJRSA-N	264.321	1.492	30	1	CDEF	
C#CC[C@@H](CCC)OC[n+]1ccn(C)c1/C=N/O	27560026	WXAQWLKLTGJRKY-LBPRGKRZSA-O	250.322	1.287	30	1	CDEF	
COc1cccc2c1CO[C@@H]2C[C@H](O)[C@H](O)[C@@H]1O[C@H]1C	2356437462	SSAMALNYLVNQLL-UBLKPCEVSA-N	280.320	1.166	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(CO)=CC[C@H]12	2356617381	BIWFCYHZMKXRAY-ZIAGYGMSSA-N	264.321	1.496	30	1	CDEF	
CC1(C)C(=O)CC[C@@]1(C)C1=CC(=O)[C@@](C)(O)C[C@H]1O	2356746966	DRAQVCXXTQYINA-ONERCXAPSA-N	266.337	1.393	30	1	CDEF	
Cc1c(C(=O)N=C(N)N)ncn1Cc1ccc(Cl)cc1	66098810	MBFRJCJPZMFFMU-UHFFFAOYSA-N	291.742	1.307	30	1	CDEF	
C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@H](C)[C@@H]1[C@@H](O)C[C@@]2(C)O	39001191	LPLCSWXZHGSEDE-JXQOHPDESA-N	266.337	1.262	30	1	CDEF	
CCC1=C(O)C(=O)c2c(O)c(CC)c(O)c(O)c2C1=O	238772462	UOTGWHBVMCWASK-UHFFFAOYSA-N	278.260	1.967	30	1	CDEF	
Cc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1[C@@H]2O	299837332	JUXUNPXWSKFOFT-CQSZACIVSA-N	281.315	1.471	30	1	CDEF	
N#Cc1cc2nc(C[S@@](=O)CC3CC3)[nH]c2cc1C#N	586958974	KOQADNCLWDIJCO-FQEVSTJZSA-N	284.344	1.965	30	1	CDEF	
N#Cc1c(N)nc2c(cc(O)n2-c2ccc(F)cc2)c1N	957656335	SSZSUSBHMKFVQS-UHFFFAOYSA-N	283.266	1.906	30	1	CDEF	
N#Cc1c(-c2ccc(Cl)c([N+](=O)[O-])c2)no[n+]1[O-]	13831547	NOAVSLKNBVQFCA-UHFFFAOYSA-N	266.600	1.408	30	1	CDEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@@H](O)[C@H]2CO	2356383096	AIXQTGFSNZUXLM-UMVBOHGHSA-N	250.338	1.992	30	1	CDEF	
C=C1O[C@H]2[C@@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@@H](O)[C@H]2C1=C	2356423133	OLSOYTHXHBNGLE-IJOLSIAMSA-N	260.333	1.945	30	1	CDEF	
C#Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1	103230819	OFWSHLLNOKGGBN-UHFFFAOYSA-N	299.374	1.242	30	1	CDEF	
COC(=O)c1c(O)ccc(O)c1C#Cc1ccccc1O	59586417	YJBSCVZENPBFIM-UHFFFAOYSA-N	284.267	1.990	30	1	CDEF	biogenic,in-vitro
C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2C(=O)C=C(C)[C@@]2(O)C1	2356618402	RCSZMJVNECFRFC-XMUUBJLMSA-N	264.321	1.940	30	1	CDEF	
CCCCCCC[C@H](O)C#CC#C/C=C\OC[C@@H](O)CO	85772663	UQBZQMCQRZYTLU-ZDSADJCOSA-N	294.391	1.598	30	1	CDEF	
CCCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	253859811	LKPDQDJZDVIQEG-AIEDFZFUSA-N	273.417	1.428	30	1	CDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cccc(F)c1	299831667	QBERUZDRNWBNOV-MJBXVCDLSA-N	293.317	1.548	30	1	CDEF	
C#C[C@@H]1CC[C@@H](C#N)N1C(=O)[C@H](N)C1CCCCC1	14950300	FRGISDJQXAKTDV-HZSPNIEDSA-N	259.353	1.410	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@H](OC)[C@H](C)C(=O)[C@@H](O)[C@H]12	2356332130	BMWGTJJGVAZYQP-GWJZTGGPSA-N	294.347	1.405	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](CC(C)=O)O[C@@H]3C[C@@H]12	2356428882	AYISIGODMBIKBM-GMACFCGBSA-N	264.321	1.877	30	1	CDEF	
COCCOCn1cc(C#N)c2c(Cl)ncnc21	27104701	JNKRWYITSAEVJJ-UHFFFAOYSA-N	266.688	1.577	30	1	CDEF	
CC(C)=C1NC(=O)C(C(=O)C=CC[C@@H](C)O)=C1O	2356754888	QQBDEWVAWPVHJR-MRVPVSSYSA-N	251.282	1.118	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccccn1	2356814490	CIFWPQIVKOLNRB-YCPHGPKFSA-N	255.365	1.515	30	1	CDEF	
C=C1C[C@@]23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]32CO2)[C@@H]1C	85600163	VADASBCEQZMSJP-UJJBCWTCSA-N	276.288	1.152	30	1	CDEF	
COC1=C(O)C(=O)c2c(O)c(C(C)=O)c(C)c(O)c2C1=O	85636735	HDONWISMQRNHDA-UHFFFAOYSA-N	292.243	1.404	30	1	CDEF	
CC(C)(C)C(=O)N1CCc2sc(C(=O)NO)cc2C1	96933616	YTBGWLMWKANIBG-UHFFFAOYSA-N	282.365	1.798	30	1	CDEF	
C=C(CO)[C@@H]1CC=C2[C@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1	95911982	BTDPURYQPFUDPF-OKNSCYNVSA-N	252.354	1.639	30	1	CDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]34C[C@@H](O[C@@H]4O)[C@@H]12	523041393	OURDJVKQQOPENX-XDGJCMMWSA-N	278.304	1.069	30	1	CDEF	biogenic
O=C1SC(=S)NC1=CNCCCCCCO	1857588343	APFYWOFIYUNYKO-UHFFFAOYSA-N	260.384	1.118	30	1	CDEF	
C#C[C@H](C)OC1=C(O[C@@H](C)C#C)C(=O)c2ncccc2C1=O	1772611971	GPBYFIVHGSQDNU-QWRGUYRKSA-N	295.294	1.749	30	1	CDEF	
[N-]=[N+]=Nc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl	13474378	NBUHPUCUZWZCRU-UHFFFAOYSA-N	296.678	1.630	30	1	CDEF	
CCCC[C@H]([C@@H](O)C(=O)NO)[S@](=O)c1ccccc1	13808969	AEGBDHPHKYWPSA-CLUVUEOHSA-N	285.365	1.219	30	1	CDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)/C=C(/C)CC[C@@H]1O	15058794	KNEQPJSDSYNUHP-PKJRVYOXSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
CO[C@H]1C(=O)CC[C@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CCC(C)C	16955026	HEUGEMJVVOMBIB-YXMSTPNBSA-N	298.379	1.458	30	1	CDEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@@H](c2ccccc2)C1	103194839	MEGIFZGAFISGLQ-HPUUJOOBSA-N	272.264	1.104	30	1	CDEF	
COC(=O)[C@@H]1C(=O)C=C(NNc2ccccc2)C[C@H]1C	26672277	KHQUMIYTOPATLG-YGRLFVJLSA-N	274.320	1.885	30	1	CDEF	
CC(=O)O/[N+](C)=C/[CH-]C(=O)c1ccc([N+](=O)[O-])cc1	169712121	CBJZMPGBZXGAMJ-MDWZMJQESA-N	264.237	1.173	30	1	CDEF	
C=C(C)[C@@H](Cc1cc(C(=O)OC)cc(O)c1O)OC(C)=O	238748658	NWRXYNLVEXURIO-CYBMUJFWSA-N	294.303	1.935	30	1	CDEF	
COc1ccc(Cl)cc1C#CC1=CC(=O)N(C)C1=O	587912502	QLKAQBNDBMFESM-UHFFFAOYSA-N	275.691	1.625	30	1	CDEF	
C=C(C)[C@@H]1CC[C@@]2(C1)[C@H](C)[C@@H](O)[C@@H](O)C[C@H]2C=O	15117053	YIGYYGXJIDAEOF-PEZGRIKUSA-N	252.354	1.926	30	1	CDEF	endogenous,in-man
CC(=O)N1CCC2(CC1)c1c(n[nH]c1C)OC(=N)[C@@H]2C#N	169686722	NHJAAJLJANQQKZ-JTQLQIEISA-N	287.323	1.108	30	1	CDEF	
CC(C)C[C@@H](/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O	6493035	HZGRWKMIDXQSEY-ISKYKNHCSA-N	285.296	1.636	30	1	CDEF	
COc1ccc2ccc(CC3=NO[S@@](=O)N3)cc2c1	34347658	LTWRIFVOHKHVQO-IBGZPJMESA-N	276.317	1.903	30	1	CDEF	
CC1=CC(=O)C(=C(C)C)C[C@H](O)[C@](C)(O)CC[C@@H]1O	2356411888	AGMVUQMPIYDZOG-AEGPPILISA-N	268.353	1.495	30	1	CDEF	
CC[C@@H]1O[C@@H]1C#CC(=O)c1ccc(C=CC(=O)OC)o1	2356660412	FRIBCHAVILXSND-GXTWGEPZSA-N	274.272	1.829	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)C[C@@H](O)C(=C)CC[C@@H]12	33833525	KQCHEWVHXSAJIA-ZQHVTJPXSA-N	264.321	1.492	30	1	CDEF	
CN1CC(O)=N/C1=N\C(=O)Nc1cccc(C#N)c1	49937582	JHNKNNAGQBQPDJ-UHFFFAOYSA-N	257.253	1.348	30	1	CDEF	
Cc1ccc(CNc2nc(C#N)cnc2C(N)=O)cc1	95594650	BWCYPUJZYMFNOJ-UHFFFAOYSA-N	267.292	1.368	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@]3(O)CC(=O)C(C)=C3C[C@H]12	523041770	SEYVGATYGDVEBC-DEYQIPRLSA-N	262.305	1.535	30	1	CDEF	biogenic
COc1ccc(Cl)cc1C#Cc1cnc(CN)nc1	587908406	UHLYAIHHHDKILR-UHFFFAOYSA-N	273.723	1.997	30	1	CDEF	
C[C@]12CCC[C@@](C)(CO)[C@@H]1C[C@@H](O)C1=CC(=O)CC[C@@]12O	1857647186	KECVSZKDNIYIOM-JSRQGNBESA-N	294.391	1.576	30	1	CDEF	
CO[C@@]12OC(=O)C(C)=C1C[C@]1(C)[C@@H](C)C=CC(=O)[C@@H]1[C@@H]2O	1857746501	ABSXDWFODAHSAT-KVHZCKKISA-N	292.331	1.365	30	1	CDEF	
CO[C@@H]1C(=O)CC[C@](O)(C=O)[C@H]1[C@@]1(C)O[C@H]1CC=C(C)C	3916497	UKNNCBXEELDDCU-OTJKEOIZSA-N	296.363	1.424	30	1	CDEF	
COC(=O)[C@H]1C(=O)C=C(NNc2ccccc2)C[C@H]1C	102215370	KHQUMIYTOPATLG-QMTHXVAHSA-N	274.320	1.885	30	1	CDEF	
N#CC(C#N)[C@@H](c1ccccc1)[C@H](C(N)=O)[n+]1ccccc1	20074281	LEBLYTHIFDKHDH-HZPDHXFCSA-O	291.334	1.448	30	1	CDEF	
CCc1nc2n(c(=O)c1C(=O)O)[C@@H](C)CC/C2=N\O	29253050	PQHHCQPCBWRTHH-CNLWGVGKSA-N	265.269	1.037	30	1	CDEF	
CN1c2ccccc2Cc2c1nc(N)c(C#N)c2N	28121297	HGOFWZOTBBXXJI-UHFFFAOYSA-N	251.293	1.790	30	1	CDEF	
C=C(C)C#C[C@@H]1C[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@H]3[C@@H]1O	2356722778	PHEKSAGWYUBZTP-ULSDXFBPSA-N	278.348	1.013	30	1	CDEF	
C#CCC[C@@H]1CC[C@H](C[C@H](O)[C@@H](O)C#C)N2CCC[C@@H]12	2356760459	LGKRXMUNNVSPLB-NRKLIOEPSA-N	275.392	1.388	30	1	CDEF	
Cc1ccc(Nc2cc(=O)[nH]c(=O)[nH]2)cc1CS	5497450	CLYHYZJTLDJJSP-UHFFFAOYSA-N	263.322	1.545	30	1	CDEF	
C=C1[C@H](O)[C@@H]2O[C@@H]2[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	2356623053	RMIMNBLRCNPIII-RBXVXMJQSA-N	262.305	1.199	30	1	CDEF	
C=CCNC(=O)[C@@H]1C[C@H]2Cn3c(nc4ccccc43)[C@@H]2N1C	36378230	FRRADMUJMLHDED-TUKIKUTGSA-N	296.374	1.714	30	3	CDEF	
Cc1nc(C(=O)NCC(=O)NO)cc2c1[nH]c1ccccc12	210707342	SZUOJRYQGJPJCR-UHFFFAOYSA-N	298.302	1.260	30	1	CDEF	
CCCCCCCn1c(=O)c(N=O)c(N)n(C)c1=O	43442985	FRDQPSNOEINOBV-UHFFFAOYSA-N	268.317	1.498	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)CC=C(CO)[C@H]21	138557045	WUDUHFPSNBSHMA-AIUMHDJVSA-N	264.321	1.184	30	1	CDEF	
Cc1c(O)ccc2c1[C@]1(CCC[C@@H]1C#N)N[C@H](C(=O)O)C2	963492881	TVQBLHMMIPPKAY-BFQNTYOBSA-N	286.331	1.819	30	1	CDEF	
Cc1c(O)c2c(n1C)C(=O)C=C(N1[C@@H](C)[C@H]1C)C2=O	13557515	SIIXMZZJXJSJMU-FDAZAREESA-N	260.293	1.395	30	1	CDEF	
CO[C@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@H]12	169299323	HQTCRHINASMQOA-VZKILSJISA-N	264.277	1.239	30	1	CDEF	
C=CCOn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3	169323399	IJSQKUCIMVWRCR-UHFFFAOYSA-N	289.243	1.043	30	1	CDEF	
CC[C@H](C)[C@@H](/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O	8680431	DIEXOJXCUSCRFH-WDINSDAUSA-N	285.296	1.636	30	1	CDEF	
O=C(CS)NCCC(=O)Nc1cnc2ccccc2c1	28523307	WWXXNTQVRUJMOP-UHFFFAOYSA-N	289.360	1.609	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2CC(=O)C(=C)CCC1=O	2356470087	MWCMZIABKUJRHJ-FZMZJTMJSA-N	260.289	1.909	30	1	CDEF	
CC(C)NC(=O)N1N=C(OS(C)(=O)=O)C[C@H]1C(C)C	27870548	MRNUCCCEGWBSNU-VIFPVBQESA-N	291.373	1.124	30	1	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC(C)C	2356850987	QCTHMFCNMQZYNW-FRRDWIJNSA-N	251.374	1.590	30	1	CDEF	
Cc1cn2c(/C=N/N=C(N)N)c(-c3ccccn3)nc2s1	35086133	RKGNDFARHCPMDK-UBKPWBPPSA-N	299.363	1.374	30	1	CDEF	
C[C@@H]1C(=O)O[C@]23CC(C)(C)[C@H]4O[C@]42[C@H](C)CC[C@]13O	36428803	LLRILYDNXOIONB-PMKYJIPRSA-N	266.337	1.647	30	1	CDEF	
N#Cc1ccc([C@@H]2NCCc3c(C(=O)O)cccc32)nc1	963128489	AQDNMFHKGQKHNL-OAHLLOKOSA-N	279.299	1.887	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)[C@@H](O)C[C@H]([C@@H](C)CO)C[C@@H]12	5838890	YRSSFUSUDSNDDL-HZZBMVKVSA-N	252.354	1.927	30	1	CDEF	
CC(=O)[C@@H]1C=C[C@](C)(C(=O)O)[C@@H]2C=C(C)C(=O)[C@@](C)(O)[C@@H]12	17311932	SZCUGOVPHAWYHH-WYEAJDFLSA-N	292.331	1.365	30	3	CDEF	
O=C1CCCC2=C1[C@@H](c1ccco1)[C@H]1C(=O)NNC1=N2	1857597300	LBLFAVADWBXPIN-VXGBXAGGSA-N	271.276	1.033	30	1	CDEF	
Cc1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@H]3S2)c1	3907035	YFMZYVZPPFPFMP-WDEREUQCSA-N	282.390	1.485	30	1	CDEF	
C/C=C/C=C/C(O)=C1\C(=O)C(C)=C(O)[C@@](C)(O)C1=O	101524624	REQRRQKXUWRLQY-QKAXFWGASA-N	264.277	1.666	30	1	CDEF	
COc1ccc(/C=N/NC(=N)NO)cc1Br	26835103	VEMNKZWDQAILNC-LFYBBSHMSA-N	287.117	1.295	30	1	CDEF	
O=C1C[C@H]2[C@H](C(=O)C=Cc3ccccc3)[C@@H](O)C=C[C@@H]2O1	2356435782	ORIGEOXWTMPZQD-VWNJHIHFSA-N	284.311	1.748	30	1	CDEF	
C=C1[C@@H](O)C[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	36375212	PFDGLXOOSQNAKH-QWFDUNJNSA-N	266.337	1.262	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)[C@H](O)C[C@@H]12	238780224	QKQGXZIVYKJKBQ-BMILXNLPSA-N	264.321	1.494	30	1	CDEF	
C=C(C)[C@H]1C[C@]2(C)[C@@H](C)CC(=O)C[C@@H]2[C@H](O)[C@@H]1O	238767719	YXAAITDACDFQGY-DXSVJQKISA-N	252.354	1.926	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@@]3(C)CC[C@@H]12	257574116	VRHFGDDYTIJYIX-BAAFINEZSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
C[C@@H]1OC(=O)[C@@H]1NC(=O)OCC#Cc1ccccc1	299818658	BTEZFOUZQQQYTM-CMPLNLGQSA-N	259.261	1.078	30	1	CDEF	
CC#CC#C/C=C1\C=C[C@@]2(C[C@@H](OC(C)=O)CO2)O1	15274191	DHCRCTPXDITURB-YACGDJQHSA-N	258.273	1.532	30	1	CDEF	
C/C(=N\NC(=S)N(C)C)c1nc2ncccc2[nH]1	17920400	GSZQIRJQWTXFTJ-VIZOYTHASA-N	262.342	1.118	30	1	CDEF	
N#Cc1cccc(N2C[C@H]3N=C(c4ccccn4)O[C@@H]3C2)c1	169296610	UDDKMAVCHONARO-HZPDHXFCSA-N	290.326	1.987	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)[nH]c1ccccc12	103241377	HBXGOKQTTPPWRD-UHFFFAOYSA-N	252.277	1.735	30	1	CDEF	
O=CCOCc1cc2c(cc1Br)OCO2	1861552	KMFMHSWGWRUJRC-UHFFFAOYSA-N	273.082	1.893	30	1	CDEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)CCCC(=O)O	2356308944	KMLOGYYVPPXAGY-AVGNSLFASA-N	280.368	1.254	30	1	CDEF	
CC1=C[C@@]2(NC=C([C@H]3CC=C(C(=O)O)CC3)C2=O)OC1=O	2356431510	URLXNUFTDUXVQZ-BJOHPYRUSA-N	289.287	1.053	30	1	CDEF	
C[C@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)C=CC(=O)[C@@]3(C)O[C@@]213	8681363	GTDIWCITYRGAKM-CQSFIRGISA-N	262.305	1.631	30	1	CDEF	
COC(=O)/N=C1/NC[C@@H](c2ccccc2Cl)N1	27714506	PXAFVMSGRCJTBU-VIFPVBQESA-N	253.689	1.696	30	1	CDEF	
Brc1c(/N=C2/NCCO2)ccc2nccnc12	26378536	HBHGSUXQIQVLPX-UHFFFAOYSA-N	293.124	2.000	30	1	CDEF	
CCC(=NCCO)C1=C(O)CC(C)(C)[C@@H](C(=O)OC)C1=O	2356869057	XHMQDBXVUUHJOP-GFCCVEGCSA-N	297.351	1.430	30	1	CDEF	
COc1ccc(/C=C2/OC(O)=C(C(C)=O)C2=O)cc1	72139909	VBASPORYLXJWHP-YRNVUSSQSA-N	260.245	1.994	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@](C)(O)[C@@H]1CCC(=C)[C@H]21	238766070	AFTAGBVVCCZHHN-NQHOMTGGSA-N	264.321	1.182	30	1	CDEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@]2(C)O[C@@H]2C[C@H]1O	238749604	OAWNDSFRANSMHG-OLZLDLMTSA-N	264.321	1.423	30	1	CDEF	biogenic
C=C1CC[C@@H]2C(CO)=C[C@]3(O)OC(=O)C(C)=C3C[C@H]12	238777058	CTAQXKWUCCXTQJ-JMSVASOKSA-N	262.305	1.453	30	1	CDEF	
CC(C)(C)C(=O)N1Cc2ccc(C(=O)NO)cc2C1	96284625	HMJYQUAVTIECII-UHFFFAOYSA-N	262.309	1.694	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@H](O)[C@@H]12	238758947	WFAAGXPGVHXCKA-XFKURJONSA-N	264.321	1.182	30	1	CDEF	biogenic
CCOCCOCc1nc2cc(C#N)c(C#N)cc2[nH]1	587778118	HRPMIIKCPUKFJQ-UHFFFAOYSA-N	270.292	1.859	30	1	CDEF	
CN1CCS/C1=N\CC/N=C1\SCCN1C	169332678	ILCHURZPCAJGJB-HWAYABPNSA-N	258.416	1.056	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@@](C)(O)[C@H]2C1	2356424944	ADWRZTOQPYELMQ-FQKPHLNHSA-N	254.370	1.863	30	1	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)NCCC	2356408887	RTKFPUBXPJLKTA-AGIUHOORSA-N	251.374	1.592	30	1	CDEF	
C[C@@H](C(=O)c1ccncc1)[C@@H](/C=N/N)C(=O)c1ccncc1	103245556	ZMJAKCIRQMKRCM-IBPQXBLWSA-N	296.330	1.739	30	1	CDEF	
C=CC[C@H]1C(=O)N=C(N)N1C(=O)OCc1ccccc1	26721452	JHWQDSMYZYODJH-NSHDSACASA-N	273.292	1.425	30	1	CDEF	
C=C(C#CC1=C[C@H](O)[C@H](OC)[C@H](O)[C@H]1O)CCC=C(C)C	2356486395	QMURELAJMFSPEF-NXOAAHMSSA-N	292.375	1.330	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@]2(C)CC[C@H](O)C(=C)[C@@]2(O)C1	2356642457	IHXLVZFFYMUXKT-BARDWOONSA-N	252.354	1.783	30	1	CDEF	
CC(C)[C@@H]1CC[C@]2(C)[C@H](O)CC[C@]3(CO)O[C@@H]3[C@H]12	2356728854	WAYKLJZCQJLECB-XWSJDDSLSA-N	254.370	1.960	30	1	CDEF	
CCC[C@H](NC[C@@H](N)CS)C(=O)NCc1ccccc1	38311871	RUNORHGNZGGWDP-KGLIPLIRSA-N	295.452	1.318	30	1	CDEF	
CC1=C2C[C@H]3[C@@H](C[C@]2(C)[C@H](O)CC1=O)OC(=O)[C@@H]3C	1857566280	COIRNPAUKDQXLQ-URTDYUQTSA-N	264.321	1.614	30	1	CDEF	
CCc1ccccc1-c1ccc(C(=O)N=C(N)N)o1	13642645	CCKFOHBQWASBLB-UHFFFAOYSA-N	257.293	1.923	30	1	CDEF	in-vivo
COc1cccc(N(CC(=O)O)C(=O)[C@@H](C)CS)c1	28262275	CYCRXHWGKSDVGM-VIFPVBQESA-N	283.349	1.679	30	1	CDEF	
CC1=C[C@@H]2C3=C(C)C(=O)O[C@]3(O)C[C@H](C)[C@H]2CC1=O	2356422816	JJCJJRFUZMOHDO-UAZSFQMZSA-N	262.305	1.740	30	1	CDEF	
CC(C)(O)[C@@H]1CC2=C(O1)c1ccccc1C(=O)C2=O	3637506	CSULKNDCWKWSBM-NSHDSACASA-N	258.273	1.723	30	1	CDEF	
N#Cc1c(O)c(C=O)c(=O)n2c1[nH]c1ccccc12	102962977	CGJRVXGWMAWIBZ-UHFFFAOYSA-N	253.217	1.171	30	1	CDEF	
O=C1C=CC(=C2NNC(=S)N2Cc2ccccc2)C=C1	100450097	PPSFNWWSQVMHIB-UHFFFAOYSA-N	283.356	1.788	30	3	CDEF	
CNC(=O)[C@@H](N)CCB1O[C@@]2(C)CC[C@@H]3C[C@@]2(O1)C3(C)C	170026898	WCMQWSMIIZRGAE-FDRIWYBQSA-N	294.204	1.322	30	1	CDEF	
C=CCO[C@]1(C2=NCCN2)COc2ccccc2O1	26001758	FPVVPRXEQBJFKY-CQSZACIVSA-N	260.293	1.358	30	1	CDEF	
CC1=C2C(=O)C[C@H](C)[C@@H]3C[C@@H]4O[C@]4(C)[C@H](OC1=O)[C@H]23	2356652805	QQAVMPULQLQIEJ-ZDPANYOTSA-N	262.305	1.631	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC=C(C)[C@@]1(O)[C@@H]3C[C@@](C)(O3)[C@H]21	40860891	LDGHSQJVMCMJNB-MDFWMIKMSA-N	262.305	1.343	30	1	CDEF	
CC(C)[C@@H]1CC[C@@H](C)[C@@]2(O)C1=CC(=O)[C@@H]2[C@@H](C)O	13377206	GLGXNNXIVCZYRB-HFLGISGGSA-N	252.354	1.926	30	1	CDEF	
COC(=O)[C@@H]1CC[C@@]2(C)CCC(=O)C(C)=C2[C@@H]1O	14448671	ROVPHHLNVRMBKA-IUPBHXKESA-N	252.310	1.616	30	1	CDEF	
CC(C)=C1C[C@@H](O)[C@](C)(O)CC[C@H](O)/C(C)=C/C1=O	169296094	AGMVUQMPIYDZOG-PURQNBITSA-N	268.353	1.495	30	1	CDEF	
N#C[C@](CO)(NC(=O)OCc1ccccc1)C(F)F	1654752	SNIKHGSVKHKNRT-GFCCVEGCSA-N	270.235	1.433	30	1	CDEF	
C=C1CO[C@@H](c2c(OC)ccc3ccc(=O)oc23)[C@H]1O	2356376062	NTKZVMCLJUKOBI-ZFWWWQNUSA-N	274.272	1.790	30	1	CDEF	
COC(=O)/N=C1\N[C@@H](c2ccccc2F)CN1C	27707118	QEDJIZIDCHQYSV-SNVBAGLBSA-N	251.261	1.524	30	1	CDEF	
CCC=C(C)C(=O)C[C@@H](O)C[C@H]1CCC(=O)NC1=O	2356439678	ZMMFJEPVGYCTIN-MNOVXSKESA-N	267.325	1.106	30	1	CDEF	
CC=CC#CC#CC#CC#C[C@@H](COC(C)=O)OC(C)=O	2356492756	CKVSEMPJEZBGHM-KRWDZBQOSA-N	282.295	1.071	30	1	CDEF	
CCCCCCC[C@H](O)[C@H](O)CC#CC#C[C@@H](O)CCO	2356836688	LCIWMPLHPOZRFX-IXDOHACOSA-N	296.407	1.209	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@H](O)[C@@](C)(O)[C@@H]2C1	34219807	SVUDFAVZLCGQAU-FPVZYODXSA-N	268.353	1.956	30	1	CDEF	
NOC(=O)c1cc(Cl)c(Cl)c(C(=O)ON)c1	87723001	SSHMODVPGQFZJQ-UHFFFAOYSA-N	265.052	1.054	30	1	CDEF	
CC1=C[C@@]2(OC=C([C@H]3CC[C@@H](C=O)CC3)C2=O)OC1=O	238762128	NQSKLGFKNUGTFE-UEKVPHQBSA-N	276.288	1.674	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C)[C@@H]([N+](=O)[O-])CC[C@@]23C(=O)O[C@@H]1[C@@H]3O	95588514	SGPNKIWFJILCCC-YRLDTQBMSA-N	295.335	1.691	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(=N)nc1OC	587902815	BARFWLNDLZZQQB-UHFFFAOYSA-N	289.722	1.960	30	1	CDEF	
O=C1Oc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)C1CC1	1857756874	WZTXPQGNLVVCQL-POHAHGRESA-N	274.232	1.789	30	1	CDEF	
C[C@@H]1C=Cc2c(O)c3c(c(O)c2O1)C(=O)C(O)=CC3=O	14815120	QJFJWLCJLHZRLS-RXMQYKEDSA-N	274.228	1.713	30	1	CDEF	
CC#CC#CC=C1C=C[C@]2(OCCC[C@H]2OC(C)=O)O1	2356546032	WYXAFJMQIZAQRG-CVEARBPZSA-N	272.300	1.922	30	1	CDEF	
C#CC=CC[C@@H]1O[C@H]([C@@H]2C[C@H](O)[C@H](CC)O2)C[C@H]1O	2356593676	SQASSOPEGUZNNA-IWTMDLJTSA-N	266.337	1.013	30	1	CDEF	
CCc1ccc(Cn2cccc(/C=C/C(=O)NO)c2=O)cc1	143793585	UWJAYDWSYJZOJV-MDZDMXLPSA-N	298.342	1.978	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@H]3CCC3=C[C@@H](OC3=O)[C@H]12	238733948	XASRCIGCTSZFAS-JLPNCARGSA-N	276.288	1.277	30	1	CDEF	
C[C@H](C#N)c1cccc(-c2nc3c(O)nc(=N)[nH]c3[nH]2)c1	587188690	UVCVVFPKZPEFNA-SSDOTTSWSA-N	280.291	1.765	30	1	CDEF	
O=C(NO)c1cnc(NCc2cccc(Cl)c2)nc1	166605520	SFWOOCPEXAPROJ-UHFFFAOYSA-N	278.699	1.861	30	1	CDEF	
N#Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1	66111628	ALNOHXHHABYTFA-UHFFFAOYSA-N	298.327	1.727	30	1	CDEF	
CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@H]3O[C@H]3CCN21	2356593776	WGALLPIJABPILU-LGNVQCELSA-N	291.391	1.235	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@H](CCC(=O)O)[C@]2(C)O	2356710356	BCCAHEPMXHPBGZ-WTNMTXSWSA-N	282.336	1.746	30	1	CDEF	
C=C1C(=O)O[C@H](C2=C(C)[C@H](O)CC2=O)[C@@H]1CCC(C)=O	49112902	XXYRTFCLQHKIDU-GYSYKLTISA-N	278.304	1.104	30	1	CDEF	
CC[C@@H]1OCCC[C@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	586909887	FWOVVGBGZWDJFY-KCJUWKMLSA-N	282.307	1.769	30	1	CDEF	
C=CCc1cccc(-c2ncc(C(=O)O)c(=O)[nH]2)c1O	169334202	IVVINZXSPCAAOV-UHFFFAOYSA-N	272.260	1.569	30	1	CDEF	
N#Cc1c(N)c(C#N)c(=S)n(C[C@@H]2CCCO2)c1N	424641	OZKDSBYVJWAJOR-ZETCQYMHSA-N	275.337	1.304	30	1	CDEF	
NC(=O)[C@@H](CSCCS)Cc1ccccc1	27647585	BOBLPDROWNYCOP-LLVKDONJSA-N	255.408	1.994	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C3CC[C@@H]4O[C@@]4(CC[C@@H]12)[C@H](O)OC3	2356630807	FFYHZUWNWSTGHZ-SZWZKDINSA-N	278.304	1.071	30	1	CDEF	
C=C1[C@@H]2CC(C)(C)[C@@H]2[C@H](O)[C@H](O)[C@@]2(C)CCO[C@]12O	2356721869	QTERRUCSFKBRCE-OOAGNDBOSA-N	268.353	1.056	30	1	CDEF	
COc1cc2c3c(c1)O[C@](C)(C(C#N)C#N)[C@@H](C2)C3=O	587426307	BDMPKNGDKBRTEA-XHDPSFHLSA-N	268.272	1.865	30	1	CDEF	
CCOC1=CC(=O)/C(=C/NNc2ccc(Cl)nn2)C=C1	13122201	KBXBBXPVNLOMPK-CMDGGOBGSA-N	292.726	1.990	30	3	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)[C@]1(C)[C@@H]2C(=C)CC[C@H]1O	13486950	YLOMXYRHZLBDPS-PLXWNWTRSA-N	264.321	1.182	30	1	CDEF	
N#C[C@H](C(=O)Nc1ccc(C(=O)O)cc1)C(=O)C1CC1	169714955	VEPASHCQHSSWMJ-NSHDSACASA-N	272.260	1.442	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1[C@H](O)CC(=O)[C@]12C	6037680	WFMZXKFPRCNRAW-ICJWCHSRSA-N	264.321	1.470	30	1	CDEF	
C=CC[C@H]1C[C@]2(O)C[C@H](C(C)(C)O)OC2=CC1=O	84336793	WTNZYSLGDGRFTH-BHYNMZESSA-N	252.310	1.326	30	1	CDEF	
N#Cc1cnn(C(=O)N2CCN(Cc3ccccc3)CC2)c1	299834316	SFVIMXVIVZADHD-UHFFFAOYSA-N	295.346	1.541	30	1	CDEF	
C=CCc1cccc2nc([C@@H](N)CCCNC(N)=O)[nH]c12	587258773	CVWWVVKNJCAYHG-NSHDSACASA-N	287.367	1.740	30	1	CDEF	
C=C(CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@@](C)(O)[C@@H](O)C1	13377693	DIVJRNQAZRYCIO-UKTARXLSSA-N	272.385	1.367	30	1	CDEF	endogenous,in-man
C[C@@H](/N=C(\NC#N)Nc1ccc(N)[n+]([O-])c1)C(C)(C)C	13600712	BMXQJFMYVFWOGF-SECBINFHSA-N	276.344	1.175	30	1	CDEF	
CC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCC1	13687459	UKVYWLXLQBSWDK-TXEJJXNPSA-N	260.341	1.315	30	1	CDEF	
C[n+]1ccccc1[C@H]1CCCC/C1=N/NC(N)=S	100571159	RUWVOGUYRTZNEA-NVRAKJRWSA-O	263.390	1.358	30	1	CDEF	
CS(=O)(=O)c1ccccc1C#Cc1ccccn1	29123961	KVZRFZQSUUZUIV-UHFFFAOYSA-N	257.314	1.885	30	1	CDEF	
CC1=C2[C@]3(O)CC(C)(C)C[C@H]3[C@@H](O)[C@@]2(C)CC1=O	2356844235	NSPUTKPKBSIVGV-WRESQXIRSA-N	250.338	1.824	30	1	CDEF	
O=[S@@]1NC(Cc2cc3ccccc3s2)=NO1	34371932	MIADPTCEUAWQSV-MRXNPFEDSA-N	252.320	1.956	30	1	CDEF	
C#CC[C@H](C[C@@H](O)[C@@H](N)CC1CCCCC1)C(=O)O	33396875	LBVTXTJVEPPIKK-HZSPNIEDSA-N	267.369	1.759	30	1	CDEF	in-vitro
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1ccc(C)s1	31900389	VUHLHMSUEKQQSW-DKPKDLPHSA-N	273.317	1.991	30	1	CDEF	
N#Cc1cc(F)ccc1-c1nc2c(O)nc(=N)[nH]c2[nH]1	587158874	RMFFISQYYXNRRH-UHFFFAOYSA-N	270.227	1.149	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(CCNC[C@H]1C#N)[C@@H](C2)C3=O	587438784	IABNSVNDZPTPIZ-RSAASHCRSA-N	284.315	1.314	30	1	CDEF	
Nc1ccccc1S(=O)(=O)/N=C1/CCCCCN1	3227008	RIXPSGUNFFYABL-UHFFFAOYSA-N	267.354	1.520	30	3	CDEF	
C=C1C[C@@H](O)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	13325229	AEWOONBLAKEKSC-XJGGURGNSA-N	264.321	1.038	30	1	CDEF	
C=C(CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@](C)(O)[C@@H](O)C1	13377691	DIVJRNQAZRYCIO-PWNZVWSESA-N	272.385	1.367	30	1	CDEF	endogenous,in-man
O=C(/C=C/c1cc(C(=O)c2ccccc2)c[nH]1)NO	13493186	AIPCQRMJWYJOFD-VOTSOKGWSA-N	256.261	1.764	30	1	CDEF	
N#C[C@@H]1C(=O)NC(=O)[C@@H](C#N)C12CCC[C@@H](C(F)(F)F)C2	169293611	QCJGSFGIQVZCKD-IWSPIJDZSA-N	299.252	1.661	30	3	CDEF	
C=C1CO[C@@H]2[C@H](C)C(=O)C[C@@H]3[C@H](C)CC(=O)[C@@]1(O)[C@@H]23	2356395901	WZCAALLBFMLHLR-KXVZSCBUSA-N	264.321	1.123	30	1	CDEF	
C=CC1([C@H](N)C(=O)N2[C@H]3C[C@@H]3C[C@@H]2C#N)CCCCC1	101017503	VBUZSADDFRYATJ-RFQIPJPRSA-N	273.380	1.963	30	1	CDEF	
C=CCCCCCC=C[C@@H](O)C#CC#CC(=O)CCO	2356538908	VDJHTIHZCWUOHG-MRXNPFEDSA-N	274.360	1.998	30	1	CDEF	
C=C(CCC(=O)OC)[C@@H]1CC[C@](C)(O)[C@@H]1COC(C)=O	2356632063	DJOAZNNGUQNQSY-GUTXKFCHSA-N	284.352	1.836	30	1	CDEF	
CC(C)CCCC(=O)NC1=CC(=O)[C@H]2CCCN12	2356715201	FVSNLPIDBSKTGH-LLVKDONJSA-N	250.342	1.817	30	1	CDEF	
CC=CC=C[C@@H]1CC2=CC(=O)[C@@](C)(O)[C@H](O)C2=CO1	2356822203	FTBCHLDHGULHKT-KCPJHIHWSA-N	262.305	1.413	30	1	CDEF	
C=C[C@H](CO)[C@H]1CCN2CC=c3c([nH]c4ccccc34)=C2C1	2356834937	UEAMQCIIGBDLBI-KGLIPLIRSA-N	294.398	1.577	30	1	CDEF	
CC1=C2[C@H](O)[C@H]([C@@H](C)C(=O)N(C)C)CC[C@@]2(C)C=CC1=O	17189377	XFKCMNGWFYLFNW-ZDXROJMESA-N	291.391	1.943	30	1	CDEF	
Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](OCC(=O)O)C2	1857753147	UHJPQBIXCZEHMF-GFCCVEGCSA-N	297.314	1.756	30	1	CDEF	
O=C(O)C(=O)/C=C(\O)c1cccc(N2CCCC2)c1	101058985	ZINPRDJDBAKCTH-XFXZXTDPSA-N	261.277	1.839	30	1	CDEF	
C#CCCCn1ncc2c(N)c(C(=O)NCC=C)cnc21	26575267	UBBPDTNPJXJLBI-UHFFFAOYSA-N	283.335	1.343	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC/C(C)=C/[C@H](O)[C@H]12	100780886	YMNZWKHEJQGPIA-VAQFLAIASA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
CCO/N=C(\C#N)C(=O)NCC1=NO[C@H](C(C)(C)C)C1	26151526	DECFMDDTAJOQDY-MUOOZZNISA-N	280.328	1.210	30	1	CDEF	
CC(=O)O[C@@H]1C[C@]2(C)C(=CC1=O)[C@@H](O)CC[C@H]2C	2356515638	VALKJGMEKDUNBP-VAYSNVFOSA-N	252.310	1.614	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3C=CC3=C[C@@H](OC3=O)[C@@H]12	2356570331	DRUYMRSAKYIRAE-OVKLUEDNSA-N	274.272	1.053	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@](C)(O)C3=CC[C@](C)(O)[C@@H]3C[C@H]12	66251363	SKXYOUKPVUIPFP-HTZLXXLYSA-N	264.321	1.326	30	1	CDEF	in-vitro
C=C1CCC[C@]2(C)C[C@H](O)[C@@](O)(C(=C)CO)C[C@@H]12	39021404	NOIYHMYWFRYRGZ-XQLPTFJDSA-N	252.354	1.783	30	1	CDEF	
Cc1cccc(CCN2CC=C(CCC(=O)NO)C2=O)c1	95579350	JYNDTBDAWLCWJJ-UHFFFAOYSA-N	288.347	1.592	30	1	CDEF	
C[C@H]1C(=O)CC[C@H]1Cc1nc2nc(C#N)c(C#N)nc2[nH]1	587964117	YSGRPIFXORSDIG-SFYZADRCSA-N	280.291	1.254	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H](O)CC[C@](C)(O)[C@@H]21	13321104	LVABKRFKENTQBT-SFJACZDSSA-N	266.337	1.406	30	1	CDEF	in-man
O=C(CCCCCS(=O)(=O)c1ccccc1)NO	13679845	CUUZMQZWMSHEAR-UHFFFAOYSA-N	271.338	1.526	30	1	CDEF	in-vivo
C/C(=N/N=C1NC(=O)CS1)c1ccc2c(c1)OCCO2	1857753249	ZLVJSAHKVKIMAE-NVNXTCNLSA-N	291.332	1.401	30	1	CDEF	
CN1/C(=N/C#N)N(C)[C@@]2(C)C[C@H]1c1ccccc1O2	103206002	SNAVKYUFJFRBMV-BBKZJOEESA-N	256.309	1.941	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C=C(C)CCC[C@@]1(C)O[C@@H]21	2356544962	KTQLCISPJDVTOS-GEJOOGBSSA-N	264.321	1.733	30	1	CDEF	
CC(C(=O)O)=C1C(=O)C[C@]23O[C@@H]2CC[C@H](C)[C@]3(C)[C@@H]1O	2356649763	YLSDOVQJJLALFS-RPYIYETRSA-N	280.320	1.295	30	1	CDEF	
N#C[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)c1cccnc1	95897684	JCKKVKUGKSXOLZ-OAGGEKHMSA-N	293.326	1.574	30	1	CDEF	
N#Cc1cc2nc(/C=C/C=C/C(=O)O)[nH]c2cc1C#N	587968323	MQZBWTLZZXNTIH-ZPUQHVIOSA-N	264.244	1.960	30	1	CDEF	
C/N=C1\CC(C)(C)CC(=O)\C1=C(\O)CCC(=O)NC	1779849830	MMPOHZLFWNGNHH-ZINDJXDISA-N	266.341	1.785	30	1	CDEF	
C[C@H]1C[C@@H](O)[C@H](O)C2=CC(=O)[C@H]3[C@H](C3(C)C)[C@@]21C	205920396	HKFZVDBAWWVCLV-APLPMICTSA-N	250.338	1.536	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C(C)[C@@H](O)C[C@@H]3O)C[C@H]12	1857540136	XCGRJSZSZBYZRC-HJPYRHJCSA-N	264.321	1.326	30	1	CDEF	
COCn1cc(C2=C(C)C(=O)C(C)=C(C)C2=O)cn1	1643222	NSVITLWGSHBBRK-UHFFFAOYSA-N	260.293	1.749	30	1	CDEF	
CC(=O)[C@@H]1CO[C@@H](OCC2=C(C)CCC2=O)[C@H]1C	2356324856	UQYFJJRVYCPYQI-MRCXROJRSA-N	252.310	1.880	30	1	CDEF	
C=C1CC[C@H](O)[C@@H]2C[C@]3(O)OC(=O)[C@H](C)[C@@H]3C[C@@]12C	2356620437	SDSNQAZBYSPPHG-YLHZTVIJSA-N	266.337	1.611	30	1	CDEF	
C=C[C@@H](CO)[C@@H]1CCN2CC=c3c([nH]c4ccccc34)=C2C1	2356834938	UEAMQCIIGBDLBI-UONOGXRCSA-N	294.398	1.577	30	1	CDEF	
CCCNC(=O)[C@H](CC)NC(=O)c1ccc(C#N)cc1	36389111	CYIBTEYFZHWLNA-ZDUSSCGKSA-N	273.336	1.593	30	3	CDEF	
CCCn1c(=O)c(C#N)nn(C2CCCCC2)c1=O	49111518	CLRUOXGZSJVAFA-UHFFFAOYSA-N	262.313	1.192	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(=C)[C@@]1(O)[C@@H]3C[C@@](C)(O3)[C@H]21	40392994	UTQNDJBAYYDNTJ-MDFWMIKMSA-N	262.305	1.343	30	1	CDEF	
N#Cc1csc(C(=O)Nc2cncc(C(N)=O)c2)c1	621476089	ISBMGJVPHGXIFL-UHFFFAOYSA-N	272.289	1.366	30	1	CDEF	
NC(N)=N/N=C/c1c(-c2ccc(N)cc2)nc2sccn12	13219908	ZQVQBYSSJORMHW-REZTVBANSA-N	299.363	1.252	30	1	CDEF	
O=C(SC[C@H](O)[C@@H](O)CS)c1cccs1	13687417	QRUCCBJNKMZJKZ-BQBZGAKWSA-N	264.393	1.273	30	3	CDEF	
C[C@@H]1CC[C@](C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C1	13687503	PWOJFSVMJPAZHV-CXTNEJHOSA-N	274.368	1.561	30	1	CDEF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@H](O)[C@]2(C)O[C@H]2CC1	2356529926	WNEGXMRSWCAVKI-JVOIICGBSA-N	266.337	1.813	30	1	CDEF	
CC1=C[C@@H]2[C@H]([C@H]3C=C[C@@]2(C)C(=O)[C@@]3(C)O)[C@](C)(O)C1=O	254096482	SYNMHQWAAMUPDP-YEGXWAMNSA-N	276.332	1.025	30	3	CDEF	
Oc1ccc(/C=N/n2c(O)nnc2-c2ccccc2)cc1O	473130918	MKXUYBZZPNMZHA-CXUHLZMHSA-N	296.286	1.944	30	1	CDEF	
CC#Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1	587953533	LUKMUXQOEPDRJB-UHFFFAOYSA-N	254.337	1.686	30	1	CDEF	
C[C@H]1CC[C@@](C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C1	13687498	PWOJFSVMJPAZHV-RMRHIDDWSA-N	274.368	1.561	30	1	CDEF	
COc1cc(-c2ccccn2)nc(/C=N/O)c1[S@](C)=O	4626834	PSADOHLLXYEDFL-WIRORWGXSA-N	291.332	1.698	30	1	CDEF	
CC(=O)Nc1ccc(C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1	1857541749	COJKTPSRRURWGW-AAEUAGOBSA-N	275.283	1.721	30	1	CDEF	
C[C@@H]1CCC2=C3[C@](C)(CC[C@@]31O)O[C@](C)(O)C2=O	2356380435	GWRCZEGABJXNOQ-AIUZOBBOSA-N	252.310	1.304	30	1	CDEF	
CCC1([C@H](N)C(=O)N2[C@H]3C[C@@H]3C[C@@H]2C#N)CCOCC1	101025323	ZFGNDIADBBNULH-QNWHQSFQSA-N	277.368	1.033	30	1	CDEF	
CCOc1cc(C(=O)N=C(N)N)nc2cc(OC)ccc12	29485725	SLHFUFWWOGHGAL-UHFFFAOYSA-N	288.307	1.056	30	1	CDEF	
COC(=O)c1c2c(n(C)c1C1CC1)C(=O)C=C(OC)C2=O	26404150	LFLGYZQPYVBVNF-UHFFFAOYSA-N	289.287	1.598	30	1	CDEF	
CCC1([C@@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCOCC1	28466074	ZFGNDIADBBNULH-NDBYEHHHSA-N	277.368	1.033	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](O)[C@@H]12	2356567513	WTCGFIKYXVUXSH-XJFOESAGSA-N	264.321	1.492	30	1	CDEF	
CCNC(=O)[C@]1(C)CCN(C(=O)c2ccc(C#N)cc2)C1	61903191	ATAVUZSQWZXMDZ-MRXNPFEDSA-N	285.347	1.547	30	3	CDEF	
CCCCCCCCC[C@H](O)C[C@H](O)[C@H](O)C(=O)OC	2356734481	RMZHRCHXTBTPGS-IHRRRGAJSA-N	290.400	1.773	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC[C@@]3(C)O[C@H]3[C@@H](O)[C@H]12	238781827	ZMFCIMWRPFSUCY-ZFDNOKKTSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]3O[C@](C)([C@@H]12)[C@@H]3O	95911313	YTVDEYRARRBPLE-IIFUIVAFSA-N	262.305	1.343	30	1	CDEF	biogenic,in-vitro
N#Cc1ccc(-c2ccc(O)cc2F)n1CC(=O)O	1772650925	OYBFAFSIYZFWMZ-UHFFFAOYSA-N	260.224	1.956	30	1	CDEF	
CC1(C)OC2=C(C(=O)C(=O)c3ccccc32)[C@@H]1CO	1857598568	ANYTXSHWYWOGGD-JTQLQIEISA-N	258.273	1.580	30	1	CDEF	
C=C1CC[C@@H]2[C@](C)(CC[C@H](O)[C@@]2(C)C(=O)O)[C@H]1CO	13485606	RLJSADPCFQVSFG-OEMOEHNSSA-N	268.353	1.813	30	1	CDEF	
CCCCCNC(=N)N/N=C/c1n[nH]c2ccc(O)cc12	13741871	ORWJDZNWCHIHHX-RQZCQDPDSA-N	288.355	1.907	30	1	CDEF	
C[S@@](=O)c1ccc(NC(=O)[C@@H](C#N)C(=O)C2CC2)cc1	13760277	HODJUNLDOQWOKF-YUNKPMOVSA-N	290.344	1.481	30	1	CDEF	
C=CCOC(=O)C1=CS[C@@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)N12	27518286	IBHUWZMXRJUZQD-VIRWGQHYSA-N	297.332	1.040	30	1	CDEF	
CCC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCOCC1	28466079	ZFGNDIADBBNULH-FVCCEPFGSA-N	277.368	1.033	30	1	CDEF	
COC(=O)/N=C1\N[C@H](c2cccc(OC)c2)CN1C	27716825	KSJQNCCYYFHXLO-NSHDSACASA-N	263.297	1.394	30	1	CDEF	
CCN(C(C)=O)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26639010	ORMNBUBSYGYRFL-GJZGRUSLSA-N	288.347	2.000	30	1	CDEF	
O=C(NO)[C@@H]1CCC(=O)N1Cc1ccc(Cl)cc1	73310015	QARPMAYBEMTQCF-JTQLQIEISA-N	268.700	1.336	30	1	CDEF	
Cc1cc(CNC(=S)SCCC#N)n(C)n1	199612823	QSTVSDBDSFQEKZ-UHFFFAOYSA-N	254.384	1.750	30	1	CDEF	
C=C1CC[C@@H]2[C@@H](/C=C(\C)[C@H](O)C[C@H]1O)OC(=O)[C@@H]2C	238761553	LLPYDSMSNNUQCD-JFRIZYCMSA-N	266.337	1.572	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cn(C)nc1CN	587909416	RBWAFWQFHSMZFE-UHFFFAOYSA-N	275.739	1.941	30	1	CDEF	
O=c1nc2[nH][nH]cc-2c(N/N=C/c2ccccc2Cl)n1	1772588216	XQKJMIWQJZBEMQ-LHHJGKSTSA-N	288.698	1.697	30	1	CDEF	
COCC1=N/C(=N/c2nc(C)c3ccccc3n2)N[C@H](O)C1	169728054	URQCKZRYGILKST-CYBMUJFWSA-N	299.334	1.325	30	1	CDEF	
C#CC#CC#CC#C/C=C/[C@H](O)CCCCC(=O)O	27555555	JZVMTJSCYGZJFS-RZXPCSSPSA-N	254.285	1.192	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@H](O)C=C(C)[C@@]12O	2356463433	ZIIYRANJNODLOF-NLRBGTRBSA-N	262.305	1.246	30	1	CDEF	
Cc1coc2c1C(=O)C1=C(O[C@@H](O)[C@@H]1C(C)C)C2=O	2356761755	AHBLUOKQSKFHHR-NXSYQRQQSA-N	262.261	1.842	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H]3CO[C@H](O)[C@@](C)(C[C@H]12)[C@H]3CC	2356859875	TZHQBINEZIOIBW-JWAKXMNJSA-N	266.337	1.875	30	1	CDEF	
C#CC(=O)Nc1ccc2c(c1)/C(=C/c1nc[nH]c1C)C(=O)N2	72108868	FNJRSYMEJOVUCU-GHXNOFRVSA-N	292.298	1.783	30	1	CDEF	
C#Cc1ccc([C@H]2CCN(C)C[C@@H]2C(=O)OC)cc1	36270630	WDZZOOWETOTPBN-CABCVRRESA-N	257.333	1.876	30	1	CDEF	
C[C@H]1C(=O)C[C@H]2C[C@]3(C)O[C@H]3[C@@H]3O[C@@H]3C3=C[C@@H](OC3=O)[C@@H]21	70454048	BWXIELKLUFUGQI-JWHAWATASA-N	290.315	1.008	30	1	CDEF	biogenic,in-vitro
CC(=O)[C@@H]1C=C[C@](C)(C(=O)O)[C@@H]2C=C(C)C(=O)[C@](C)(O)[C@H]12	254079354	SZCUGOVPHAWYHH-DAEOAZLPSA-N	292.331	1.365	30	3	CDEF	
N#Cc1ccc(OCc2nc3c(O)nc(S)nc3[nH]2)cc1	587189999	HACRWJRGQIOWJT-UHFFFAOYSA-N	299.315	1.798	30	1	CDEF	
Cc1ccc(C(=O)/C=C\c2nc3c[nH]c(=N)[nH]c-3n2)cc1	587965441	LYHPFNPVUZFVQV-SREVYHEPSA-N	279.303	1.922	30	1	CDEF	
COCC(=O)Cc1nc2cc(Cl)nc(C#N)c2[nH]1	587563851	XUPKTMOVMRZAMO-UHFFFAOYSA-N	264.672	1.241	30	1	CDEF	
N#C[C@@H](C(N)=O)[C@H](SCCO)c1cccc2[nH]ccc12	1772620726	XKLFRWLSPSCLAC-DGCLKSJQSA-N	289.360	1.560	30	1	CDEF	
CC1=CC[C@@H]([C@](C)(O)C/C=C/[C@@H](CO)C(=O)O)CC1=O	13337223	KACVMEMFQAZWRF-KHEKRENISA-N	282.336	1.302	30	1	CDEF	
CNC(=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	25964473	UMRCYSZVHWKWQX-RYUDHWBXSA-N	275.308	1.060	30	1	CDEF	
CC(C=C[C@@]1(O)C(C)=CC(=O)C[C@]1(C)CO)=CC(=O)O	2356679509	AVFORCKFTWHFAR-HUUCEWRRSA-N	280.320	1.222	30	1	CDEF	
CC#CCOc1nc(O)c2c(CC)cc(=O)oc2n1	34605260	SIMAEWABHAJDED-UHFFFAOYSA-N	260.249	1.253	30	1	CDEF	
CCN(C)CCNC1=CC(=O)c2ccccc2C1=O	1911582653	LJICJWPYFFXQJR-UHFFFAOYSA-N	258.321	1.491	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@@H](O)C(=O)C=C(C)[C@@H]21	238736451	OUPKJRAFJRTDMN-HJPYRHJCSA-N	262.305	1.390	30	1	CDEF	
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@@]1(C)O[C@H]1CCC(C)C	254130865	HEUGEMJVVOMBIB-XFIYOXNOSA-N	298.379	1.458	30	1	CDEF	
NC(=S)N/N=C1\CCCC[C@@H]1[C@H](O)c1ccncc1	2178320215	PSYQRMNLLWXMLP-UOQBKYTPSA-N	278.381	1.494	30	1	CDEF	
C[C@@H]1OC2(CCN(C)CC2)C/C1=N/OC(=O)N(C)C	13741177	BPBDQLIJVZBTQW-SFEFGNTJSA-N	269.345	1.314	30	1	CDEF	
CCOC(=O)c1c(O)[nH]c2cc(C#N)ccc2c1=O	13833625	VXYYHFXNPLGEEP-UHFFFAOYSA-N	258.233	1.282	30	1	CDEF	
C#CCN(CC#C)c1ccc2cc(C(=O)O)c(=O)oc2c1	205343464	UDBJVBGONKDLFY-UHFFFAOYSA-N	281.267	1.564	30	1	CDEF	
CCc1cc(CN2CCN/C2=N\[N+](=O)[O-])cnc1Cl	103199974	UNFPDPNGIKETHR-UHFFFAOYSA-N	283.719	1.250	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)CC/C(C)=C/[C@H](O)[C@H]12	104370877	YMNZWKHEJQGPIA-GTUCHSONSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
CCCCCC(=O)C1=C(O)[C@@H](CC(=O)O)OC1=O	105562359	YZMZGKYVOIAWJS-MRVPVSSYSA-N	256.254	1.348	30	1	CDEF	
CN/C(=N\[N+](=O)[O-])NC[C@H]1CO[C@H](c2ccccc2)C1	103291925	GRRWWLIPDNDJQV-JQWIXIFHSA-N	278.312	1.121	30	1	CDEF	
CCOC(=O)C(=O)Nc1cccc(N(C)C)c1C#N	27848724	BJEGVESRTCEHOK-UHFFFAOYSA-N	261.281	1.126	30	1	CDEF	
CO[C@]12C[C@]34O[C@@H]3CC[C@H](C)[C@]4(C)C[C@]1(O)[C@H](C)C(=O)O2	2356598583	UXUCUQOVRVKTIE-AESZAKASSA-N	296.363	1.621	30	1	CDEF	
C=C1[C@H](O)O[C@@H]2C[C@]3(CO)[C@H](CC[C@H](C)O)[C@H]3C[C@H]12	2356643376	RAWAVFOURLCRGU-VTRREXMMSA-N	268.353	1.056	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)C3=CC(=O)[C@H](C)[C@H]3[C@@H](O)[C@@H]12	238731998	RFBYGVGDYMSKTD-ZGKLSDLFSA-N	262.305	1.246	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)CC[C@H]12	238752685	PAZYHLOHSAAEKM-GVBSNUGASA-N	264.321	1.496	30	1	CDEF	
C[C@@H]1C(=O)/C=C\C(C)(C)[C@@H]2C=C(CC[C@@H]1O)C(=O)O2	1772642278	FREFZGFGJVXERK-ZAZRFBMQSA-N	264.321	1.781	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@](C)(O)CC[C@@H]12	13325325	FAESSFVRXUTLPW-FMRSBHEDSA-N	262.305	1.535	30	1	CDEF	biogenic,in-vitro
COc1ccc2ccc(=O)oc2c1[C@@H]1O[C@H](O)[C@@]2(C)O[C@@H]12	14587322	VUIRVFUCVWAGFV-AJNGGQMLSA-N	290.271	1.349	30	1	CDEF	endogenous,in-man
[C-]#[N+]c1ccc(C(=O)N[C@@H](CC#C)C(=O)NCCC)cc1	1857616435	ALYDHKDKNDURBL-AWEZNQCLSA-N	283.331	1.885	30	1	CDEF	
CC#CC#CC=C1O[C@@]2(CCCO2)C[C@@H]1OC(C)=O	2356419950	KJCLIZWIRSAGDL-GJZGRUSLSA-N	260.289	1.756	30	1	CDEF	
CO[C@@H]1C=C(C)C[C@]2(O)OC(=O)C(C)=C2C(=O)C[C@@H](C)C1	2356401501	HUMMQJKQFLFFLC-HCYDYPBKSA-N	294.347	1.899	30	1	CDEF	
N#Cc1cccc(Cn2ccc(/C(O)=C/C(=O)C(=O)O)c2)c1	101029511	ZPHHXEMLLBFCMJ-AUWJEWJLSA-N	296.282	1.961	30	1	CDEF	
COC1=C(O)O[C@@H]([C@H](O)CSc2ccccc2)C1=O	100908140	YHNOMKUOJQKUBM-KOLCDFICSA-N	282.317	1.481	30	1	CDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1	103241540	XAUBWUDBHMPSMA-AVGNSLFASA-N	279.290	1.158	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CC[C@H](O)C(=O)[C@H]3C[C@H]12	2356471713	XGQQKXZSTGPMRZ-QEGBUVANSA-N	250.294	1.224	30	1	CDEF	
CC#CC#CC=C1O[C@]2(CCCCO2)[C@@H](O)[C@H]1OC(C)=O	2356551473	GSEJYTXIPBKHKH-HRCADAONSA-N	290.315	1.117	30	1	CDEF	
CC=CC=C[C@@H]1CC2=CC(=O)[C@](C)(O)[C@H](O)C2=CO1	2356822202	FTBCHLDHGULHKT-DFBGVHRSSA-N	262.305	1.413	30	1	CDEF	
Cc1nc2cc3c(cc2c(=O)n1/N=C/c1ccco1)OCO3	45385682	FHODSCYHLOAPJS-FRKPEAEDSA-N	297.270	1.909	30	1	CDEF	
CC(C)(O)C1=C[C@@H]2[C@](C)(CC[C@@H](O)[C@]2(C)O)CC1=O	238767530	XVPBALAUBFPRHA-QHSBEEBCSA-N	268.353	1.185	30	1	CDEF	
Cc1ccc([C@H](OCC(=O)N(C)O)P(=O)(O)O)cc1	95553698	RRNKZJYPJAPRFT-LLVKDONJSA-N	289.224	1.036	30	1	CDEF	
N#C[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(=O)c1cccnc1	95897685	JCKKVKUGKSXOLZ-JYJNAYRXSA-N	293.326	1.574	30	1	CDEF	
N#Cc1ccc(C(=O)NC(=O)c2ccccc2O)cc1	84711069	DFSIKDHVTGCUCB-UHFFFAOYSA-N	266.256	1.834	30	1	CDEF	
C#CCCOC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587442038	OBEXEAJHARKRLI-GXTWGEPZSA-N	272.300	1.851	30	1	CDEF	
CCOC(=O)C/N=C\C(C(=O)Nc1nccs1)=C(/C)O	1779851150	URUPLJAPXMYMIY-CMNHTPMESA-N	297.336	1.548	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](c2ccccc2)N1	14947509	JTCUTSIXBKGWKW-ZNMIVQPWSA-N	269.348	1.994	30	1	CDEF	
O=C(O)[C@H]1CCc2ccccc2N1C(=O)CCS	3647489	YGYNTRGPFBSTAZ-LLVKDONJSA-N	265.334	1.739	30	1	CDEF	
CC(C=CC1=C(C)C(=O)C[C@H](O)[C@]1(C)CO)=CCO	2356322715	AEQVVRDSWRRNKU-LSDHHAIUSA-N	266.337	1.130	30	1	CDEF	
COc1cc([C@@H]2C[C@@H]3C(=O)C=C[C@]34O[C@@]24CO)ccc1O	2356389536	YSPZYCRBENTIPL-OJXGSEEGSA-N	288.299	1.143	30	1	CDEF	
C=C1CC[C@H]2C[C@H]1[C@@]2(CO)C[C@@H](O)C=C(C)C(=O)O	2356654071	WGXKIUPZJQCFIU-RMRHIDDWSA-N	266.337	1.733	30	1	CDEF	
CCCC[C@H](OC)[C@]1(O)C(C)=C(C)C(=O)[C@H]1CC(=O)O	2356794114	KXYXPXAOQHIJFC-XUJVJEKNSA-N	284.352	1.933	30	1	CDEF	
CCCCCCCN1CCC(=O)N(CCO)CC1	38143081	MDVJKSRNOPGNQN-UHFFFAOYSA-N	256.390	1.483	30	3	CDEF	
O=C(CCc1csc(CCc2ccco2)n1)NO	1857566275	CAMAIUZVASUVHN-UHFFFAOYSA-N	266.322	1.959	30	1	CDEF	
C#C[C@H](C)OC1=C(O[C@H](C)C#C)C(=O)c2cccnc2C1=O	1772611970	GPBYFIVHGSQDNU-MNOVXSKESA-N	295.294	1.749	30	1	CDEF	
C[C@@H]1C[C@]23[C@@H]4CCCN2C[C@H]2O[C@H]2[C@]13[C@H]1C[C@@H]4OC1=O	1090507	MVITYUVPZPGMRM-QJPVORIGSA-N	275.348	1.190	30	1	CDEF	
NC(N)=NC(=O)c1oc(-c2cccc(Cl)c2)cc1N	28822427	TZYBYWCKBFCHHR-UHFFFAOYSA-N	278.699	1.596	30	1	CDEF	
CC1=C2C(=O)C=C(CO)C2=CC2=C(C)C(=O)O[C@@H]2C1	199616566	GKSSCOBCDYINTF-CYBMUJFWSA-N	258.273	1.376	30	1	CDEF	
OCc1ccc(-c2ccc(C#C[C@@H](O)CO)s2)s1	140043810	WNRIEIDIQRVQRK-SECBINFHSA-N	280.370	1.674	30	1	CDEF	
C/C1=C\C[C@H](O)[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1	238756162	NVMYBXMBRSFQGR-ZSYJBGGOSA-N	266.337	1.813	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@](C)(O)[C@@H]2C1	238776161	ADWRZTOQPYELMQ-MRLBHPIUSA-N	254.370	1.863	30	1	CDEF	
O=C(CCCn1cc(-c2nc[nH]c3nccc2-3)cn1)NO	1772571989	LVXNAXQRQSQHDO-UHFFFAOYSA-N	286.295	1.059	30	1	CDEF	
C=C(C)[C@@H]1COC2=Cc3oc(=O)ccc3C(=O)[C@]2(OC)O1	14676620	AFWDOXKNPPBFPP-XHDPSFHLSA-N	290.271	1.511	30	1	CDEF	
CC(=O)[C@@H]1CO[C@H](OCC2=C(C)CCC2=O)[C@@H]1C	2356324854	UQYFJJRVYCPYQI-IUPBHXKESA-N	252.310	1.880	30	1	CDEF	
COc1cc(O)c2c(c1)C(=O)C1=C(COC=C1)C2=O	40829523	LUQDGWQNHSJFDE-UHFFFAOYSA-N	258.229	1.620	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CN1CCc2ccccc2C1	40846266	ZXWZRFNTVNAINR-HNNXBMFYSA-N	269.348	1.559	30	1	CDEF	
COC(=O)C[C@@H](O)CC1=CC(=O)c2c(O)cccc2C1=O	238780584	XQWCKMPXEBEQLU-VIFPVBQESA-N	290.271	1.012	30	1	CDEF	
NS(=O)(=O)c1ccc(NC(=O)CCS)c(Cl)c1	14947476	FHYWPFZZUNPUTE-UHFFFAOYSA-N	294.785	1.246	30	1	CDEF	
CC(=O)CN/C(C)=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	17249221	YZVTYCCWJNFIFV-UHFFFAOYSA-N	295.255	1.427	30	1	CDEF	
CC1=C[C@]2(CC1=O)[C@H](C)[C@H](O)C[C@@H](C(C)C)[C@H]2O	2356323551	CQHIKNARIFUQLX-OGMFBOKVSA-N	252.354	1.926	30	1	CDEF	
CC1=C2C[C@]3(C)C(=C[C@]2(O)OC1=O)C(=O)C=C[C@@H]3C	2356335258	WVJLWHMOVUNDMB-QXRSLXQMSA-N	260.289	1.660	30	1	CDEF	
O=C(NO)[C@@H]1COC(c2c(Cl)cccc2Cl)=N1	26938755	FURISCSUCPFOKP-ZETCQYMHSA-N	275.091	1.644	30	1	CDEF	
Cc1c2c(=O)n(-c3cccc(C#N)c3)[nH]c2cc(=O)n1C	64755047	VIQRCDZBQUYVOS-UHFFFAOYSA-N	280.287	1.198	30	1	CDEF	
CC(C)N(C(=O)C12[C@H]3C4C5[C@@H]3C1(C#N)[C@@H]5[C@@H]42)C(C)C	102944116	KBJJRODRLICCQR-WSUKGTNCSA-N	256.349	1.893	30	1	CDEF	
CC#CCCn1ncc2c(N)c(C(=O)N(C)CCC)cnc21	26575779	OSEIDSJBUOLMHR-UHFFFAOYSA-N	299.378	1.909	30	1	CDEF	
C#CC[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)NCCC	36389132	NNGCTVZGRCMBSP-CQSZACIVSA-N	283.331	1.206	30	3	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC=C(C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21	36428585	NGYJYTUCBSUEIL-ABBQYLIMSA-N	262.305	1.343	30	1	CDEF	biogenic,in-vitro
CC(C)NC[C@H](O)COc1cccc2c1C[C@@H]1O[C@@H]1C2	139094532	WCWSJGITLZHDSY-MAZHCROVSA-N	277.364	1.290	30	1	CDEF	
O=C(O)c1ccc(C#C[C@@]2(O)CN3CCC2CC3)cc1	40936213	LDNFVXOBUYWBRQ-MRXNPFEDSA-N	271.316	1.193	30	1	CDEF	
C=C1[C@@H](O)C[C@H]2C[C@]3(C)C[C@H](O)C(C)(C)[C@@H]3[C@@]12O	140424493	MNGHVNVPAFVQNH-OOAGNDBOSA-N	252.354	1.472	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c[nH]nc1C(N)=O	587909961	FDORYVMYGWBLBX-UHFFFAOYSA-N	275.695	1.570	30	1	CDEF	
COC(C[C@H]1O[C@H]1[C@H](O)[C@@H](C)OCc1ccccc1)OC	13879067	SUCMYWUMZFCVRZ-UIBBOPPKSA-N	296.363	1.729	30	3	CDEF	
C=CC[C@@H]1CC[C@@H]2[C@H](CCC[C@@H]2C[C@@H](O)CO)N1	166966617	WDCDAUJITRPKQK-ZSAUSMIDSA-N	253.386	1.843	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(C)=CCC=C(C)[C@H]2O	2356665309	BPLOXQXQVDZKCP-FQUUOJAGSA-N	264.321	1.492	30	1	CDEF	
Cc1cccc(CN2CCC=C(CCC(=O)NO)C2=O)c1	28955206	VKQWEPPEDUGKKH-UHFFFAOYSA-N	288.347	1.939	30	1	CDEF	
CC(=O)C[C@]1(O)C(=O)C2=CO[C@@H](C)[C@H](C)C2=C(C)C1=O	2356719469	ZAMIESVSOVVQRX-KPWYMIHSSA-N	278.304	1.104	30	1	CDEF	
CC(=CCO)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@@]1(C)O	2356727130	HXWXSJDOBHMAOB-SWLSCSKDSA-N	266.337	1.417	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H]([N+](=O)[O-])CC[C@@]23C(=O)O[C@H]1[C@H]3O	2356867246	SGPNKIWFJILCCC-IDMWBNCISA-N	295.335	1.691	30	1	CDEF	
N#C[C@H]1CCCN1C(=O)CNC(=O)c1c[nH]c2ccccc12	223954298	JUEILIJRHXPVKI-LLVKDONJSA-N	296.330	1.412	30	1	CDEF	
CC(C)OC(=O)[C@H](C)/N=C/C=C/N[C@@H](C)C(=O)OC(C)C	45349239	AMAONMGNNPUCPS-NVHZGOGASA-N	298.383	1.841	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C	238765323	GEUJJEYGSRWXPC-OXBIVINXSA-N	264.321	1.614	30	1	CDEF	
N#Cc1cc(O)cc(-c2nc3cc[nH]c(=N)c3[nH]2)c1	587189771	DPMSEZYUWGQKAS-UHFFFAOYSA-N	251.249	1.615	30	1	CDEF	
N#Cc1nc2nc(-c3cc(F)cc(F)c3O)[nH]c2nc1C#N	587133833	CDYYUBABIDOKDO-UHFFFAOYSA-N	298.212	1.747	30	1	CDEF	
CC1=C(C(=O)OC(C)C)[C@@H](C2CCCC2)NC(=NC#N)N1	1772608791	GPYSJCVZLKEEAT-CYBMUJFWSA-N	290.367	1.801	30	1	CDEF	
C[C@@H]1C[C@H](O)C[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@@H]3O[C@@]132	2356384254	MZTXXUYQONWXTD-OYDPVVDXSA-N	278.304	1.812	30	1	CDEF	
O=C1C=C[C@]2(O)C[C@@H](NC(=O)C=Cc3ccccc3)O[C@@H]2C1	2356489622	DPHMUUPBVSFDQB-PVAVHDDUSA-N	299.326	1.191	30	1	CDEF	
O=C(O)[C@@H]1[C@@H]2CCCC[C@H]2CN1C(=O)CCS	36153321	HPHVSYSJPIGHDU-NGZCFLSTSA-N	257.355	1.408	30	1	CDEF	
NC(=S)N/N=C/c1nc2ccccc2c2ncccc12	49113407	GKYBIJPQKYVPPY-CAOOACKPSA-N	281.344	1.950	30	1	CDEF	
C=C1CCC(=O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O	238750481	BRLHSUJXFSYGMT-TZANDKBRSA-N	264.321	1.614	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C\C/C=C(\C)C[C@H](O)[C@@H]12	238733350	BPLOXQXQVDZKCP-WYVRQTJHSA-N	264.321	1.492	30	1	CDEF	
C#CCC[C@@H]1CC[C@H](C[C@@H](O)[C@H](O)C#C)N2CCC[C@@H]12	238730679	LGKRXMUNNVSPLB-NQNKBUKLSA-N	275.392	1.388	30	1	CDEF	
CCc1nc(N[C@@H]2CCC[C@@H]2C#N)c2cc[nH]c(=O)c2n1	96285227	OUAYPLUHINPFJL-MWLCHTKSSA-N	283.335	1.985	30	1	CDEF	
CC(C)N(C(=O)[C@@]12[C@H]3[C@@H]4[C@H]5[C@@H]([C@@H]41)[C@@]2(C#N)[C@H]53)C(C)C	254216563	KBJJRODRLICCQR-GXUASFTBSA-N	256.349	1.893	30	1	CDEF	
C[C@@]12CCC(=O)C=C1Cc1cc3c(O)nc(O)nc3nc12	587560939	CPFXWAJOVQRGHH-OAHLLOKOSA-N	283.287	1.539	30	1	CDEF	
C=C(C(=O)OC)C1=CC=C(C)[C@H](O)CC[C@]2(C)O[C@H]2C1=O	2356400803	KNPCPDRRJCEGQP-INWMFGNUSA-N	292.331	1.470	30	1	CDEF	
CC(=O)N(O)C[C@@H]1Sc2ccccc2NC1=O	29239710	CFTNUCWMSHGEAX-JTQLQIEISA-N	252.295	1.337	30	1	CDEF	
[N-]=[N+]=Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)C[C@@H]1F	27523727	RWFNWWAXGHHLIS-KORWRZNCSA-N	279.235	1.386	30	1	CDEF	
Cc1c(CO)c2c(n1C)C(=O)C=C(N1[C@H](C)[C@H]1C)C2=O	26392816	CTISNRIYDMUTOR-HTQZYQBOSA-N	274.320	1.181	30	1	CDEF	
C[C@@H](CCn1cc[n+](C)c1/C=N/O)C(C)(C)[N+](=O)[O-]	28770032	CZXOMCHQQQPEMF-JTQLQIEISA-O	269.325	1.202	30	1	CDEF	
C=CCn1ncc2cnc(-c3ccc(OC)cc3)n2c1=O	29416868	NLVRWCUUQDCDPT-UHFFFAOYSA-N	282.303	1.753	30	1	CDEF	
CC(C)C1=C[C@H]2[C@@H](C(CO)=CC1=O)[C@@H](O)C[C@H]2C	2356831126	JMIVMPNXCOQVLE-QBXIECCESA-N	250.338	1.703	30	1	CDEF	
CC1=C(Cc2c(C)cccc2O)C(=O)[C@@](C)(O)[C@H](O)C1	1911582080	CBYCXFOHWXIUGV-ZBFHGGJFSA-N	276.332	1.644	30	1	CDEF	
C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)[C@@H]2C1=CC(=O)[C@H]2C	238781437	VHTBTVRLPXVBLM-DYFHPPDVSA-N	264.321	1.326	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(=N)c(C#N)n1	587910597	JIXQKVWMNQGFQX-UHFFFAOYSA-N	284.706	1.823	30	1	CDEF	
CN1CCN(c2ccc(C(=O)/C=C(\O)C(=O)O)cc2)CC1	1857749058	YIYWKSBWDSYBHE-UVTDQMKNSA-N	290.319	1.148	30	1	CDEF	
COC1=C(C)C(=O)c2c(c(CO)c3n2CCC[C@@H]3O)C1=O	29390140	VMAAUWOGMYBVAO-VIFPVBQESA-N	291.303	1.107	30	1	CDEF	
CC1=C2C(=O)C[C@H](C)[C@@H]3C[C@@H]4O[C@]4(C)[C@@H](OC1=O)[C@H]23	2356652802	QQAVMPULQLQIEJ-IHMFFOSKSA-N	262.305	1.631	30	1	CDEF	
N#C/N=C(\NCCCn1ccnc1)Nc1ccccc1	45299012	GVTVTJZWUGQFQV-UHFFFAOYSA-N	268.324	1.812	30	1	CDEF	
O=C1CCC(=O)N1OS(=O)(=O)/C=C/c1ccccc1	40464959	JPZNTVFJJJPNHJ-CMDGGOBGSA-N	281.289	1.068	30	1	CDEF	
CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCCOCCO	84668770	XFAOYXAEOAIJBC-KBIGUFJUSA-N	296.363	1.656	30	1	CDEF	
O=C1/C(=C/c2ccccc2)CC[C@@H]1CN1CCNCC1	40980261	JLYUYGFXADRMLP-ASNKMWSDSA-N	270.376	1.954	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C	238754152	VHMXKQUYGYSNAU-XTBUXFHASA-N	264.321	1.279	30	1	CDEF	
C[S@](=O)/C=C\C#C/C=C1/C=C[C@@]2(CCCO2)O1	238740929	HGPOBYCDHSNTNP-SJSHUYGFSA-N	250.319	1.859	30	1	CDEF	
CC1=C(C(=O)OC(C)C)[C@@H](c2ccoc2)NC(=NC#N)N1	1772646228	SLPCFBWRZQJGSS-GFCCVEGCSA-N	288.307	1.576	30	1	CDEF	
N#C[C@H]1Sc2nnc(-c3ccccc3F)n2NC1=N	1857584308	OZWYUVHSEORTPY-MRVPVSSYSA-N	274.284	1.603	30	1	CDEF	
COC1=CC(=O)/C(=C2\NNC=C2c2csc(C)n2)C=C1	104025645	RBZSFVUEKPTJOH-UVTDQMKNSA-N	287.344	1.824	30	3	CDEF	
CC1=NC=C(CO)/C(=C/NNc2cccc(Cl)n2)C1=O	103655860	CQRYJEAKQZSMSC-POHAHGRESA-N	292.726	1.455	30	3	CDEF	
CC(=O)C1=C(C)[C@@](C)(OCc2ccccc2)NC1=O	27314605	HBIIGWCVDZBHOZ-OAHLLOKOSA-N	259.305	1.955	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@@H](O)C3=C[C@@H](OC3=O)[C@H]12	2356582856	ZNDUGJVJCMSDAD-FDYHWXHSSA-N	276.288	1.037	30	1	CDEF	
CC(=O)O[C@H]1CC(=O)C(=O)C(C)=CC(C)(C)[C@@](C)(O)C1	2356796630	NJNSCSVIBSMPIF-NHYWBVRUSA-N	282.336	1.574	30	1	CDEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Cc1ccccc1	2356817304	DJOHWCRSGDUUHM-ULQDDVLXSA-N	282.387	1.689	30	1	CDEF	
CC[C@@H](C)[C@@H](C#CC(=O)OC)O/C=C/C(=O)OC	49088551	XYFKMAQLMNKBLE-WUNNSPOASA-N	254.282	1.281	30	1	CDEF	
Cc1[nH]c(-c2cc(F)cc(F)c2)nc1C(=O)N=C(N)N	40913539	FTGPKTKPJBQYHP-UHFFFAOYSA-N	279.250	1.077	30	1	CDEF	
C=CCC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)[C@H](C)CN2	82224537	BXXLMXUFGBQUOQ-SECBINFHSA-N	292.339	1.092	30	1	CDEF	
C=C1C(=O)O[C@H]2/C(C)=C\[C@H](OC(C)=O)C[C@@]3(C)O[C@H]3C[C@H]12	238748140	ANQMUIJXUXKAPB-JIDKWWQHSA-N	292.331	1.914	30	1	CDEF	
CC(C)[C@H](C#N)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C(=O)N1	618015464	FBBVEOTVBAKNOK-CYDGBPFRSA-N	277.368	1.346	30	1	CDEF	
N#Cc1ncc(-c2nc3cc(N)c(N)cc3[nH]2)s1	587020711	AUJZTLWEVHVIGE-UHFFFAOYSA-N	256.294	1.722	30	1	CDEF	
C=C1C(=O)OC[C@H]1[C@H](O)/C=C(\C)CC(=O)C=C(C)C	13366278	FQUMNEMBNIZUPZ-JRNZPDHYSA-N	264.321	1.948	30	1	CDEF	
C=C1C[C@@H]([C@@H](O)C(=C)CC[C@H](C(=O)O)C(C)C)OC1=O	14508910	QGYPIBCFXGALTF-AVGNSLFASA-N	282.336	1.912	30	1	CDEF	
CC1=CC(=O)[C@@]2(C[C@@H]1O)[C@H](C(C)C)C[C@@H](O)[C@H]2C	2356326325	VXNBSBUJKPFQKE-GEJOOGBSSA-N	252.354	1.926	30	1	CDEF	
C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@]1(C)[C@@]3(C=O)[C@]2(O)OC	2356758699	AASRFJUQYNWKGQ-HCDMYHGNSA-N	266.337	1.121	30	1	CDEF	
CC(C)C1=C[C@@H]2[C@H](C)CC(=O)[C@H]2[C@@](O)(CO)CC1=O	2356863620	URUFDILVJMYHIE-OLJUCXRQSA-N	266.337	1.106	30	1	CDEF	
CC(=O)N1Cc2cnnn2-c2ccccc2[C@@H]1C#N	61942564	WMESCNNUEKDBBH-ZDUSSCGKSA-N	253.265	1.194	30	3	CDEF	
C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CS	98207909	YSUKJHNOIKPIFM-GORDUTHDSA-N	278.159	1.089	30	1	CDEF	in-vitro
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CCC(=C)[C@]3(O)C[C@H]12	238742748	GPTBAALURMUXBS-MYYUVRNCSA-N	264.321	1.326	30	1	CDEF	
COc1ccc2c(c1)[n+](=O)c1cc(C#N)ccc1n2O	377841331	RTZRQQISHRIMJU-UHFFFAOYSA-N	268.252	1.827	30	1	CDEF	
C=C1C[C@@H](CC(=O)[C@@H](C)C[C@H]2CC(=C)C(=O)O2)OC1=O	5722221	UXCJVXKXMQTIFR-UWJYBYFXSA-N	278.304	1.715	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]2(C)[C@H](O)CC1=O	13321044	RARZBOWMYCHUMB-DLHYSWTQSA-N	264.321	1.614	30	1	CDEF	endogenous,in-man
COC1=CC(=O)C[C@@]2(OC)Oc3ccccc3C[C@@]12O	1857581736	YNFVLVZLJQUICY-HUUCEWRRSA-N	276.288	1.198	30	1	CDEF	
N#Cc1cccc2ccc(CC3=NO[S@@](=O)N3)cc12	40454625	BBODPUCUKNCGHF-IBGZPJMESA-N	271.301	1.766	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)C=C[C@@H]3O[C@]3(C)C[C@@H](O)[C@H]12	2356408208	XTYQOHXCXBVUDL-DGMCESFYSA-N	262.305	1.509	30	1	CDEF	
CC1=C[C@]2(CC1=O)[C@H](C)C[C@H](O)[C@@H](C(C)(C)O)[C@H]2O	2356420655	JGRNJWRFSAWSSR-SHGFOSJLSA-N	268.353	1.041	30	1	CDEF	
CC1=CC[C@]2(C)C(=C(C)C(=O)[C@H](O)[C@@H]2C)[C@@H](O)C1	2356378015	STLDUPLKJSWMBL-AZHAFVHUSA-N	250.338	1.990	30	1	CDEF	
C[C@@H]1CN1C1=CC(=O)c2c(c(CO)c(C3CC3)n2C)C1=O	26397773	CBWQEUKUNAFQAG-XENHGZCFSA-N	286.331	1.362	30	1	CDEF	
COC1=CC(=O)[C@H]2C(O)=C(C)C3=C(O[C@H](C)C3)[C@@H]2C1=O	64379334	ODCNUGGVWGNXAV-KKIHLJRUSA-N	276.288	1.809	30	1	CDEF	
COC(=O)[C@@H](N[C@H](C#N)[C@@H](N)Cc1ccccc1)C(C)C	29252924	CNMMIYOITUYCNC-ZNMIVQPWSA-N	289.379	1.236	30	1	CDEF	
CCOC(=O)C#C[C@@H](O/C=C/C(=O)OCC)C(C)C	34563386	CCMZNXBJVPHWOE-BZYZDCJZSA-N	268.309	1.671	30	1	CDEF	
O=C1NCCc2nc(C#Cc3ccccc3)sc21	72315046	WZLVLKNPYINXHX-UHFFFAOYSA-N	254.314	1.829	30	1	CDEF	
C=C(C(=O)OCCO)[C@H](O)c1ccc2ccccc2c1	72178874	YDIFTELBSOWOIU-HNNXBMFYSA-N	272.300	1.965	30	1	CDEF	
Cc1cccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1C	40861566	ZPTQRRCKMKKEFL-UHFFFAOYSA-N	271.324	1.416	30	1	CDEF	
CC1=CC(=O)[C@]2(C(C)(C)O)C[C@@]3(O)C(C)=CC[C@]13O2	195523560	JAFPUBAHPUVGPL-ILXRZTDVSA-N	264.321	1.265	30	1	CDEF	
CC1=C[C@@H](O)[C@@H]([C@](C)(O)C/C=C/C(C)(C)O)CC1=O	238736963	YQOUNJAHPFHRSD-YNARZVHLSA-N	268.353	1.351	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c(O)ncnc1O	587903480	SKYFHNPOLXVJED-UHFFFAOYSA-N	276.679	1.950	30	1	CDEF	
C=C(C)[C@@H]1CC[C@@]2(C1)[C@H](C)[C@H](O)[C@@H](O)C[C@H]2C=O	15117057	YIGYYGXJIDAEOF-SPJHXALWSA-N	252.354	1.926	30	1	CDEF	endogenous,in-man
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@@H](O)CC1=O	15057686	RARZBOWMYCHUMB-SXAYMSPUSA-N	264.321	1.614	30	1	CDEF	endogenous,in-man
CC(C)[C@H](NC(=O)c1ccccc1)C(=O)OCC#N	18245623	WWZMSMQSQRLBJN-LBPRGKRZSA-N	260.293	1.508	30	1	CDEF	
O=C1C[C@H]2CCC3=C(C(=O)c4cccc(O)c4C3=O)[C@H]2O1	29213815	AKFBZBHFSBPWNF-QZTNRIJFSA-N	284.267	1.793	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@]3(/C=C/C(C)=O)O[C@@H]3C[C@@H]12	34332555	NGAVJIMZMAIVPV-HYKTUXSGSA-N	262.305	1.797	30	1	CDEF	
C=CC[C@H]1NS(=O)(=O)O[C@@H](CCc2ccccc2)[C@@H]1O	36383249	UHABPAARXCCEST-HZSPNIEDSA-N	297.376	1.158	30	1	CDEF	
COC(=O)CC(=O)/C=C(O)/C=C/c1ccc(O)c(O)c1	137813040	QXUVQBJJRVSDDZ-OLNNHYSCSA-N	278.260	1.685	30	1	CDEF	
O=C(CCC1=CCN(Cc2ccc(F)cc2)C1=O)NO	95573314	OZIMHLQNMLFRMT-UHFFFAOYSA-N	278.283	1.380	30	1	CDEF	
C=CC[C@@](C)(N)c1nc2c(C(=O)OC)ccnc2[nH]1	587257957	RUXCNURRGRFJON-CYBMUJFWSA-N	260.297	1.495	30	1	CDEF	
CC1=C[C@H]2O[C@@H]3C[C@@H](O)[C@](C)([C@@]2(C)CC1=O)[C@@]31CO1	5767500	BURHPZJXARNGQY-PLJUSGQGSA-N	264.321	1.219	30	1	CDEF	biogenic,in-vitro
O=C(NO)c1cc(O)cc(C(=O)Nc2ccccc2)c1	28820431	CXDWQGDIACOXOA-UHFFFAOYSA-N	272.260	1.764	30	1	CDEF	
O=C(O)/C(O)=C/C(=O)c1c[nH]c2cc(Cl)ccc2c1=O	101649451	PKTUBHDKVSIVFL-WCIBSUBMSA-N	293.662	1.891	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)[C@H]3CC[C@](C)(O)[C@@H]3C[C@H]12	2356394744	FRZROEXQZHRNOE-MMHRFNDMSA-N	266.337	1.503	30	1	CDEF	
O=C1Nc2ccc(O)cc2/C1=N/Nc1ccc(O)cc1	66100896	MQCWIIXJCORLRZ-UHFFFAOYSA-N	269.260	1.866	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@H](CCC(=O)O)[C@]2(C)O	2356710357	BCCAHEPMXHPBGZ-XHNSQYHFSA-N	282.336	1.746	30	1	CDEF	
C=C1CC[C@@]2(O)C[C@H]1[C@]2(C)[C@H](O)C=CC(C)(C)O	2356805742	ZWKHMGLKAAWIBE-QHSBEEBCSA-N	252.354	1.782	30	1	CDEF	
O=C1C[C@@H]2[C@@H](C=C[C@H](O)[C@H]2C(=O)/C=C\c2ccccc2)O1	238785551	ORIGEOXWTMPZQD-TYAKGZSTSA-N	284.311	1.748	30	1	CDEF	
N#C[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]6C[C@@H]([C@H]53)[C@@H]1[C@@H]6[C@@]4(O)N2Cc1ccccc1	299815950	LTSIVNHXUOTKTL-PMPOJZARSA-N	290.366	1.841	30	1	CDEF	
CO/N=C1\CCN(C(=O)c2ccc([N+](=O)[O-])o2)C1	1857651823	SUVQQIZQYXRXGG-YRNVUSSQSA-N	253.214	1.036	30	1	CDEF	
COc1cc(O)c2c(c1)C(=O)C(CC(C)=O)=C(O)C2=O	13334345	PMUKCITYUMCZCS-UHFFFAOYSA-N	276.244	1.571	30	1	CDEF	
N#Cc1c(N)[n+](=O)c2cc(OC(F)(F)F)ccc2n1O	29479520	KKLYEDWDFNAYDK-UHFFFAOYSA-N	287.177	1.146	30	1	CDEF	
C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@H]1O	2356452806	DIYDAYLXSSIFKI-XUXIUFHCSA-N	264.321	1.492	30	1	CDEF	
C=C1[C@@H]2[C@@H]3OC(=O)[C@@H](C)[C@H]3C=C[C@@]2(C)[C@@H](O)C[C@H]1O	2356692967	RBACVCAUBWIAOJ-VTRHTSMQSA-N	264.321	1.038	30	1	CDEF	
C=C[C@@H](O)C#CC#C[C@H](O)/C=C\[C@H](O)CCCCCC	34073172	VAHRGQLBSHWDKX-USHIQKTFSA-N	276.376	1.789	30	1	CDEF	
C=C[C@@H]1C[C@@]2(O)C[C@@]3(O)CCC=C[C@@H]3[C@]2(O)[C@@]1(O)CCC	195363595	XLQFWTFMZMCGBS-VCCANDMLSA-N	294.391	1.287	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@](C)(O)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12	238733998	WSMKPZGGGQUUQW-NJTCAMEISA-N	266.337	1.406	30	1	CDEF	biogenic
COC(=O)C/C=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	238761274	SLPDEHWBIDMFNO-WZUFQYTHSA-N	282.212	1.464	30	1	CDEF	
CN=c1nc(O)c(C#Cc2cc(Cl)ccc2OC)c[nH]1	587903040	IRKGLBVVQCQSKM-UHFFFAOYSA-N	289.722	1.708	30	1	CDEF	
CC(C=CC1=C(C)C(=O)C[C@@H](O)[C@]1(C)CO)=CCO	2356322714	AEQVVRDSWRRNKU-HUUCEWRRSA-N	266.337	1.130	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(CO1)[C@@H]1CC[C@@H](CO)[C@@H]21	2356499681	JBQLNELPLRPQNH-UZFDSVHDSA-N	264.321	1.282	30	1	CDEF	
CC(C)=CCC[C@](C)(O)[C@@H]1CC(=O)C(CO)=C[C@H]1O	2356648979	VVFRCGYFPGXPDJ-YUELXQCFSA-N	268.353	1.352	30	1	CDEF	
CCCNC(=O)[C@@H](CC)NC(=O)c1ccc(C#N)cc1	36389110	CYIBTEYFZHWLNA-CYBMUJFWSA-N	273.336	1.593	30	3	CDEF	
C=C1[C@H]2C[C@H](C(C)(C)O)CC[C@@]2(C)C[C@@H](O)[C@@H]1O	238750845	WKKFDXZIMBDJJO-HVNMYJMUSA-N	254.370	1.862	30	1	CDEF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	587235328	NPHMUVOTJXKEAD-YUMQZZPRSA-N	274.711	1.937	30	1	CDEF	
COCC[C@]1(CC#N)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963015085	AADIDEUNLTVZEY-SJCJKPOMSA-N	299.374	1.885	30	1	CDEF	
CC#CC#CC#C/C=C/[C@H]1OCCC[C@H]1OC(C)=O	209207879	VMRYKZFDDDKPHZ-BVPRHBRVSA-N	256.301	1.683	30	1	CDEF	
C=C1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3[C@@H](C)C(C)=C[C@@]132	1728281	CRWVSJINJPKGIZ-ISMVWIGXSA-N	260.289	1.939	30	1	CDEF	
O=[N+]([O-])/N=C1\NCC[C@H]1Cc1ccc(Cl)nc1	103180474	GXPHAXSSXSEDOA-QMMMGPOBSA-N	254.677	1.477	30	1	CDEF	
C=CCOc1ncnc2c1ncn2[C@@H]1CC[C@H](CO)O1	27216662	KPKCWPGVULBBCG-ZJUUUORDSA-N	276.296	1.061	30	1	CDEF	
C=CCO/N=C(\C)C(=O)NCC1=NO[C@H](C(C)(C)C)C1	26156847	AOQKZPIYTOIVIQ-SEJMYLSOSA-N	281.356	1.872	30	1	CDEF	
COc1cccc(/C=N/N=C(\N)c2ccncc2)c1O	28570334	LHCRTHZBNYTFQV-RQZCQDPDSA-N	270.292	1.535	30	1	CDEF	
CC1=C[C@]2(NC=C([C@@H]3CC=C(C(=O)O)CC3)C2=O)OC1=O	2356431511	URLXNUFTDUXVQZ-PSLIRLAXSA-N	289.287	1.053	30	1	CDEF	
C=CCn1ncc2c(Br)nc(CCC)n2c1=O	29417275	ATECBYZPWJHTIC-UHFFFAOYSA-N	297.156	1.792	30	1	CDEF	
CC(C)[C@H]1CC[C@@]2(CO2)[C@H]2CC(=O)C(CO)=C[C@@H]21	85562426	IOSQWDUJWRSEER-GUIRCDHDSA-N	250.338	1.945	30	1	CDEF	
C=C1C(=O)OC[C@@H]2C(C(=O)O)=C[C@@H]3[C@H](C)C(C)=C[C@]123	254044257	CRWVSJINJPKGIZ-PMXXHBEXSA-N	260.289	1.939	30	3	CDEF	
COc1ccc(CC/C(C)=N/NC(=S)NN)cc1	299863080	KODVPZBYCWHOQZ-OQLLNIDSSA-N	266.370	1.342	30	1	CDEF	
CCCCCCCCC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1CO	169692533	FAUJNJKIHJSYDO-KBXIAJHMSA-N	273.417	1.429	30	1	CDEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@](C)(O)[C@H]2C1	2356369072	PSHNMGVOBQLADD-SPJHXALWSA-N	254.370	1.862	30	1	CDEF	
COC1=CC(=O)c2c(O)cc(CC(C)=O)c(O)c2C1=O	105575192	KXRBPFZEZQNRLI-UHFFFAOYSA-N	276.244	1.139	30	1	CDEF	
NC(N)=NC(=O)c1cc(Cl)c2cc(F)ccc2n1	29482668	GIZGXVVPZPEJFQ-UHFFFAOYSA-N	266.663	1.441	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(C)C[C@H](O)[C@H](O)[C@@]3(C)C[C@H]12	238773292	ACJYQFXQBFHCQK-XFSPDTKMSA-N	280.364	1.652	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@](C)(O)C3=CC[C@](C)(O)[C@H]3C[C@@H]12	238745938	SKXYOUKPVUIPFP-XTRIDRKHSA-N	264.321	1.326	30	1	CDEF	
C=C1CC[C@H](O)[C@H]2C[C@]3(O)OC(=O)[C@H](C)[C@@H]3C[C@@]12C	238760864	SDSNQAZBYSPPHG-PWCLGXPMSA-N	266.337	1.611	30	1	CDEF	
CCCCCCNCC(=O)Nc1ccc(C(N)=NO)cc1	1772576361	PKCYRPPJDYELGS-UHFFFAOYSA-N	292.383	1.890	30	1	CDEF	
O/N=C1/Nc2ccccc2C(=S)N2CSC[C@@H]12	17860714	OSHJAKMQOHLUMD-VIFPVBQESA-N	265.363	1.950	30	1	CDEF	
C=C1CC[C@H](C(C)(C)O)[C@@H]2C=C(C(=O)O)C[C@@H](O)[C@H]12	2356323942	FXVAJBWMLGTBOJ-WUHRBBMRSA-N	266.337	1.732	30	1	CDEF	
C[C@@H]1CCC[C@@H](O)C=CC=CC(=O)CCC(=O)O1	2356447278	YZNVCTMDYKESIP-NEPJUHHUSA-N	252.310	1.925	30	1	CDEF	
NC(N)=NC(=O)/C=C/c1ccc2c(c1)[C@@H](O)c1ccccc1-2	103241394	KKWJERLHBNZGHX-BVBGJJFLSA-N	293.326	1.562	30	1	CDEF	
CCc1ccc(N2C(=O)Cc3c2nc(N)c(C#N)c3N)cc1	25394947	IESPSMKGNBHIGL-UHFFFAOYSA-N	293.330	1.901	30	3	CDEF	
O=C1NCCc2nc(C#Cc3cccc(F)c3)ccc21	66074424	CCBMCVHJBDQDRF-UHFFFAOYSA-N	266.275	1.906	30	1	CDEF	
Cn1c(C#N)ccc1-c1ccc(NS(C)(=O)=O)cc1	34948922	GMHRJLKGYBNGKA-UHFFFAOYSA-N	275.333	1.935	30	1	CDEF	
COc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1	40423104	UVQNCTDTAXLPKN-UHFFFAOYSA-N	284.319	1.252	30	1	CDEF	
Cn1c(/C=C/C(=O)NO)ccc1C(=O)Cc1ccccc1	44091342	YYAOCLJWLGXHIZ-CSKARUKUSA-N	284.315	1.969	30	1	CDEF	
C/C(=N/O)C(=O)C(CN1CCCCC1)CN1CCCCC1	12379009	DIOOSUUGLJQHEO-VKAVYKQESA-N	295.427	1.994	30	1	CDEF	
C/C=C(\Cl)C1=CC(=O)[C@@]23C[C@@H]2C(C)(C)O[C@@]3(O)C1=O	14611618	CQHWXFJMBUFHLX-CUKLMZDVSA-N	282.723	1.711	30	1	CDEF	
CC1=C2[C@](C)(C=CC1=O)C[C@H](O)[C@H]1[C@H](C)C(=O)O[C@]21C	3983902	LBQNOOYVLSOZHB-BCGAFQCHSA-N	276.332	1.781	30	3	CDEF	in-vitro
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@@H]1CC[C@H]2CO	2356458842	UOPTVADENNIYLB-JAYDOHCTSA-N	264.321	1.040	30	1	CDEF	
C[C@H](C(=O)c1ccncc1)[C@@H](/C=N/N)C(=O)c1ccncc1	103245554	ZMJAKCIRQMKRCM-AWOGZEAFSA-N	296.330	1.739	30	1	CDEF	
CC1=CC[C@H](C(C)C)[C@H](O)[C@@H]2O[C@]2(C)C[C@@H](O)[C@@H]1O	2356463253	UOUMJKKOPWRYPB-PMXAPFLYSA-N	270.369	1.239	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@]12C	2356683115	IATJAVIBJHGXSL-GGKGJCLRSA-N	276.332	1.781	30	1	CDEF	
O=C(O)[C@H]1c2ccccc2CN1C(=O)CCS	29566815	ZHNQDNJEWOPPRT-LLVKDONJSA-N	251.307	1.474	30	1	CDEF	
CC[C@H]1O[C@@H]1C#CC(=O)c1ccc(/C=C/C(=O)OC)o1	238737976	FRIBCHAVILXSND-DHTPOUDLSA-N	274.272	1.829	30	1	CDEF	
CNc1nc(NC)nc(NC2(C#N)CCCCC2)n1	96924104	RUVRXILFURZNCO-UHFFFAOYSA-N	261.333	1.593	30	1	CDEF	
C=CCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@@H](O)C=C	13893855	WNVDKDQMWFSCPI-GVDBMIGSSA-N	276.376	1.789	30	1	CDEF	endogenous,in-man
C[C@@H]1C(=O)CC[C@H](C)[C@]2(O)C=C(C(C)(C)O)C(=O)[C@@H]12	2356399485	WTUUXOKSFWSVCT-FDJXCHFESA-N	266.337	1.249	30	1	CDEF	
COC(=O)[C@@]1(C)C=CC2=C(O1)C(=O)c1ccccc1C2=O	29134743	UILZGGHEZCVBMZ-MRXNPFEDSA-N	284.267	1.838	30	1	CDEF	
COc1cccc2c1C(=O)C1=C(C2=O)[C@H](O)[C@@H](C)O[C@H]1C	2356604276	WKNIPFDPSCAKRN-PSQXESDUSA-N	288.299	1.539	30	1	CDEF	
N#CCSc1nc2ccccc2c2nc(CO)nn12	71341178	QLAXUCOQMRWZTF-UHFFFAOYSA-N	271.305	1.385	30	1	CDEF	
C[C@H]1CC[C@H](O)C2=CC(=O)C([C@@H](C)C(=O)O)=C[C@@]21C	238770535	KKBMTZGYLVWKNU-AFDVHOCJSA-N	264.321	1.940	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(/C=C\C(C)=O)O[C@@H]3C[C@H]12	238779671	NGAVJIMZMAIVPV-QSCZSESCSA-N	262.305	1.797	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C[C@H](O)C3=C(C)C[C@@H](O)[C@@H]12	95912053	PHEJDEZIDONUKJ-GZZJDILISA-N	262.305	1.246	30	1	CDEF	biogenic,in-vitro
O=C(NO)[C@@H](Cc1ccccc1)C(=O)NCc1ccncc1	95572166	RVPIPYSTJHZFRC-AWEZNQCLSA-N	299.330	1.062	30	1	CDEF	
C=CC[C@@](C)(N)c1nc2[nH]c(=N)[nH]c(Cl)c-2n1	587257553	GAOYILPSJLTFIF-SNVBAGLBSA-N	252.709	1.120	30	1	CDEF	
C#CCN[C@@H]1CCc2cccc(OC(=O)N(C)C)c21	13492270	HVCOWYUWVWKCLH-GFCCVEGCSA-N	258.321	1.957	30	1	CDEF	
CCCCCCCN[C@@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169335357	ATSMWXUVNXRYAN-RYMFRWLXSA-N	259.390	1.038	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@@](C)(O)[C@@H]2C1	2356424946	ADWRZTOQPYELMQ-QMIVOQANSA-N	254.370	1.863	30	1	CDEF	
C=C1C(=O)O[C@@H](CC(=O)C=CC(C)=O)[C@H]1CCC(C)=O	2356666295	VNOAOFGIURPXMV-KBPBESRZSA-N	278.304	1.558	30	1	CDEF	
C=C(C#CC1=C[C@H](O)[C@H](OC)[C@H](O)C1=O)CCC=C(C)C	2356718046	JKVHMQFXNMEOSL-UAGQMJEPSA-N	290.359	1.538	30	1	CDEF	
CC(C)n1nc(C#Cc2ccccc2N)c2c(N)ncnc21	84729649	FLTLIGYGILYYBD-UHFFFAOYSA-N	292.346	1.971	30	1	CDEF	
CCCCCCCCCCN1C[C@@H](O)[C@@H](O)C1=O	49878504	AKGADVWJSWIGAE-CHWSQXEVSA-N	257.374	1.691	30	1	CDEF	
CCO[P@]1(=O)O[C@]2(C)C(=O)C=C[C@]2(C)[C@H]1C(=O)OC	253917115	GCURELXYNPGULU-LKGJWGLMSA-N	288.236	1.692	30	1	CDEF	
CC(=NCCN)c1c(O)n(C)c2ccccc2c1=O	2356313519	GVDBSTXNBYKIAU-UHFFFAOYSA-N	259.309	1.012	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(CO)CCC=C(CO)CC[C@@H]12	2356555274	PAZYHLOHSAAEKM-KBPBESRZSA-N	264.321	1.496	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(CO)CCC=C(CO)CC[C@H]12	2356555275	PAZYHLOHSAAEKM-KGLIPLIRSA-N	264.321	1.496	30	1	CDEF	
CC(C)[C@@H]1CC[C@](C)(O)C2=C1C(=O)[C@@](C)(O)C[C@@H]2O	2356851990	QLWMWNVUBQVSLJ-CHPZLBCBSA-N	268.353	1.185	30	1	CDEF	
C=C[C@H](OC(=O)NC)c1ccc(OC(=O)NC)cc1	49068515	NUTNKNJILFFSSR-NSHDSACASA-N	264.281	1.988	30	1	CDEF	
COc1ccc(N2C(=O)C[C@@H](S)C2=O)c(OC)c1	1911572418	ICSLEIPZLXSONX-SNVBAGLBSA-N	267.306	1.266	30	1	CDEF	
CC1=CC(=O)[C@@H]2[C@@]3(C)CCC[C@@]2(C)[C@]1(CO)OC3=O	238770110	ZNIUTKSYRAXJCK-NMFUWQPSSA-N	264.321	1.616	30	1	CDEF	
CN(C)c1ccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)nc1	587195024	QNVODCQFPZDLFC-UHFFFAOYSA-N	290.290	1.224	30	1	CDEF	
C#CCn1c(O)nc2[nH]c(-c3cccs3)nc2c1=O	13776392	SAVALEUCRKVJLK-UHFFFAOYSA-N	272.289	1.187	30	1	CDEF	
C[C@H](NC(=O)[C@@H](CS)Cc1ccsc1)C(=O)O	169325690	IDAODEAROOVHFR-IONNQARKSA-N	273.379	1.426	30	1	CDEF	
Cc1cc(N)nc(CCNC(=O)c2ccc(C#N)cc2)c1	8707	QINCZVSBLITNRD-UHFFFAOYSA-N	280.331	1.816	30	1	CDEF	in-vivo
C=C1[C@H]2[C@H](CO)C[C@H]([C@]2(O)OC)[C@@]1(C)CCC=O	2356367301	AAFSBWJDHHAFFN-PEDHHIEDSA-N	254.326	1.121	30	1	CDEF	
C=C(C)CN1Cc2cccc3c2[C@@](O)(C[C@H]1C)C(=O)N3	6488623	HHFCEHFUHAQKOH-BZNIZROVSA-N	272.348	1.997	30	1	CDEF	
CCOc1ccc(C2=NO[C@H](C(=O)NO)C2)cc1	103254163	JSIBQTUFSATRCF-NSHDSACASA-N	250.254	1.084	30	1	CDEF	
C=CCNC(=O)c1c[nH]c2c(cnn2CCCCC)c1=O	26576420	SZTFMUJYCSQZHZ-UHFFFAOYSA-N	288.351	1.831	30	1	CDEF	
CCC(=O)OCC1=CS(=O)(=O)c2ccccc2C1=O	27983645	YPZZMTPXXMTECL-UHFFFAOYSA-N	280.301	1.494	30	1	CDEF	
COc1cccc(OC)c1N/C(S)=N/CCN	29206283	KNVGCBREJLKKPS-UHFFFAOYSA-N	255.343	1.360	30	1	CDEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CC[C@H](O)[C@@]2(O)C[C@H]1O	2356792931	GZAFUWYKGDETNO-DXUDUQDWSA-N	254.370	1.862	30	1	CDEF	
CC(=NCCO)c1c(O)n(C)c2ccccc2c1=O	2356819864	FFXVFRLLRXAVJF-UHFFFAOYSA-N	260.293	1.045	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@@]3(O)CC[C@@](C)(O)[C@@H]3C[C@H]12	143604713	TUXMPYMXQNASGF-AMVBZWJASA-N	264.321	1.326	30	1	CDEF	biogenic
C=CCCCCC/C=C\[C@H](O)C#CC#CC(=O)CCO	238731624	VDJHTIHZCWUOHG-CLOOOTJHSA-N	274.360	1.998	30	1	CDEF	
C=C1[C@H](O)C[C@@H]2[C@H](C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	257441979	IBIJTDJAWRYXRF-XBTKAJTOSA-N	266.337	1.118	30	1	CDEF	endogenous,in-man
CC[C@]1(C)C[C@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	586889524	LVQODRDNHDBKSM-WPPNPWJKSA-N	252.281	2.000	30	1	CDEF	
O=C1CC(=S)NC(=O)/C1=C/c1cc2ccccc2[nH]1	1772638854	AGLBWUPUNQRNHE-UXBLZVDNSA-N	270.313	1.968	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@](C)(O)C3=CC[C@@](C)(O)[C@H]3C[C@@H]12	13325467	SKXYOUKPVUIPFP-PRHQYYMVSA-N	264.321	1.326	30	1	CDEF	
COc1ccc(C2=CC3=CC(=O)[C@@](C)(O)C(=O)C3=CO2)cc1	13815608	BTXIJBYTUHGAQY-QGZVFWFLSA-N	298.294	1.779	30	3	CDEF	
C[C@]1(O)C=C[C@](C)([C@@]2(C)CC(=O)C=C2CO)CC1	14768818	MKMOUQVTTUPKSO-KKUMJFAQSA-N	250.338	1.992	30	1	CDEF	endogenous,in-man
COc1cc(Nc2ncc(C(=O)NO)cn2)cc(OC)c1	166703739	WBKWTIKBCBOSII-UHFFFAOYSA-N	290.279	1.356	30	1	CDEF	
CC1=C2C3=C(C(=O)C[C@H](C)C3)[C@H](C)C[C@]2(O)OC1=O	2356459985	GOVDXHQBFLNYLG-PISXGGPESA-N	262.305	1.884	30	1	CDEF	
C=C1CC[C@@H]2[C@](CO)(C(=O)O)CCC[C@@]2(C)[C@H]1CO	2356560969	LKCQHQKSADOYLF-JURCDPSOSA-N	268.353	1.815	30	1	CDEF	
CCCC[C@H](C#CC(=O)OC)O/C=C/C(=O)OC	49088550	UTONHELWURZURG-PBQZMEPESA-N	254.282	1.425	30	1	CDEF	
COc1cccc2cc(CC3=NO[S@](=O)N3)ccc12	40454595	JZPJYDWHGPKXGT-LJQANCHMSA-N	276.317	1.903	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3C[C@@H](O)[C@@](C)(O)[C@@H]3C[C@H]12	238731243	LSMWBQBJWVZYGS-UZFDSVHDSA-N	264.321	1.182	30	1	CDEF	
COC(=O)c1ccnc2[nH]c(-c3cc(O)cc(C#N)c3)nc12	587192298	YGSJWNSVEAICMX-UHFFFAOYSA-N	294.270	1.989	30	1	CDEF	
O=C(O)[C@H]1Cc2ccccc2CN1C(=O)CCS	5139035	SBTLGJFPUKNYNC-LLVKDONJSA-N	265.334	1.344	30	1	CDEF	
N#Cc1nc(CCCN2C(=O)c3ccccc3C2=O)oc1N	1650100	NGDAOSGTADPYMS-UHFFFAOYSA-N	296.286	1.357	30	1	CDEF	
CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\c1ccccn1	100012355	FOWJHZRVIGCLJO-RXUIJTJXSA-N	284.315	1.894	30	1	CDEF	
C[C@@]1(C(=O)NO)CC(c2cccc(Br)c2)=NO1	103254176	FIDQFYVQWHGSQO-NSHDSACASA-N	299.124	1.838	30	1	CDEF	
CC=CC#CC#CC=CC=C[C@H](O)CCOC(C)=O	2356515610	UMIDUSJZZKFUNM-INIZCTEOSA-N	258.317	1.996	30	1	CDEF	
COC(=O)/N=C1\N[C@@H](c2ccccc2[S@@](C)=O)CN1C	27719268	AAVWAZJDIFABGM-SBKAZYGRSA-N	295.364	1.123	30	1	CDEF	
CCCCCCCN[C@@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O	36351318	ATSMWXUVNXRYAN-RGDJUOJXSA-N	259.390	1.038	30	1	CDEF	
Cc1c(/N=C2\OC[C@@H]3[C@H](O)CCN23)ccc(C#N)c1Cl	40938487	MNCIEDZVIIWLCH-QPEQGOCJSA-N	291.738	1.973	30	1	CDEF	
N#Cc1cc2c(N)n(-c3ccccc3)nc2nc1N	42920049	HEXGNVUHMXBJMK-UHFFFAOYSA-N	250.265	1.457	30	1	CDEF	
CC1=C[C@@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)CC1	238768928	NBRKAFIHDFEBCP-FVUFVHQMSA-N	266.337	1.013	30	1	CDEF	
COc1cc(/C=C/C(=O)[C@H]2CCOC2=O)ccc1O	299835893	ZLCVUTHOXVLEEY-XCRNYIDWSA-N	262.261	1.546	30	1	CDEF	
C=C(CN(C)C)c1nc2cc(OC)c(C(=O)OC)cc2[nH]1	587191718	YFUIAJGVBAGUDK-UHFFFAOYSA-N	289.335	1.933	30	1	CDEF	
N#Cc1csc([C@H]2NCCc3ccc(O)cc32)n1	963341631	NXUGZPPRWOLDNV-LBPRGKRZSA-N	257.318	1.955	30	1	CDEF	
COc1ccc(S(=O)(=O)c2cccc(N)c2C#N)cc1	5854066	DHSNTVSWLMJJAD-UHFFFAOYSA-N	288.328	1.982	30	1	CDEF	
Fc1cccc(C#CCO/N=C2\CN3CC[C@H]2C3)c1	13780110	IGNCXXVRIFRQNM-SXXBIRCQSA-N	258.296	1.885	30	1	CDEF	
CCC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCC1	28466064	GUYQTMZLQWXYGS-FVCCEPFGSA-N	261.369	1.797	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@]2(C)[C@H](O)CC[C@](C)(O)[C@@H]2C1	2356471603	ZRMNMPPGQVXDTN-ZSAUSMIDSA-N	254.370	1.863	30	1	CDEF	
CC1=CC[C@@H]2[C@](C)(CC1=O)C[C@H](O)[C@@]2(O)C(C)(C)O	2356793487	HGXIUSBHSULDLH-AYRXBEOTSA-N	268.353	1.185	30	1	CDEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCO)[C@H]3C[C@H]12	82051296	VMUCFYIEXHLSKK-DRXUAVOGSA-N	293.407	1.883	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2C(C)=CC[C@H]1O	238739730	UXGHAQBYGNOSGC-VUZIRADBSA-N	264.321	1.182	30	1	CDEF	
C=C1[C@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@H](O)C[C@@H]12	149566423	GLMKTMOFCGDFFQ-YITKKWGKSA-N	264.321	1.038	30	1	CDEF	
Cc1nc(C#N)c(N)c2c1C(=O)N(Cc1ccccc1)C2=O	653760118	QGHFBCSRKJUWGM-UHFFFAOYSA-N	292.298	1.640	30	1	CDEF	
CC(=O)N(O)CC[C@H](c1ccccc1)P(=O)(O)O	13644146	DTLBAEVDNCUSMB-LLVKDONJSA-N	273.225	1.533	30	1	CDEF	
CC(C)[C@@H](/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O	8680427	LJDFIVGCJURUOT-BWJGRMQRSA-N	271.269	1.246	30	1	CDEF	
CC=C(Cl)C1=CC(=O)[C@]23C[C@@H]2C(C)(C)O[C@]3(O)C1=O	2356476182	CQHWXFJMBUFHLX-BIGNPOOSSA-N	282.723	1.711	30	1	CDEF	
CO[C@]1(O)C[C@@H]2C=CC(=O)[C@H](C)[C@]2(C)CC1=C(C)C(=O)O	2356479530	UHHGRWMKYDCKAJ-KUDNYVPYSA-N	294.347	1.914	30	1	CDEF	
CCNC(=O)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C	29388631	LXTFFGMHKXALCY-QWHCGFSZSA-N	289.335	1.450	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@]12CC1=C(C)C(=O)C[C@H]13	2356594163	KVLVLVUFTOCODT-LTZCYQRMSA-N	260.289	1.695	30	1	CDEF	
CC(C)C1=C[C@H]2[C@H](C(=O)C[C@H]2C)[C@@](O)(CO)CC1=O	2356863622	URUFDILVJMYHIE-VGKMCQHDSA-N	266.337	1.106	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(C)\C=C/[C@@H]3O[C@@]3(C)C[C@@H](O)[C@@H]12	136623130	XTYQOHXCXBVUDL-LDRYGYOQSA-N	262.305	1.509	30	1	CDEF	
[O-][n+]1onc2ccc(/C=N/N=C/c3ccc(O)cc3)cc21	40379226	CNKBGCFHUOSASW-BVXMOGEKSA-N	282.259	1.620	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3[C@@H](O)[C@H]12	238756729	FSVHIIPNYZDPPR-WKZSZSBNSA-N	262.305	1.390	30	1	CDEF	
N#Cc1nc(Cl)cc2nc(C[C@H]3COCCO3)[nH]c12	586909008	DGTZRGRIJVSKEK-ZETCQYMHSA-N	278.699	1.441	30	1	CDEF	
C#CCC1(c2nc3c[nH]c(=N)[nH]c-3n2)CCCCC1	586878769	LAFJGKSFZPVGEU-UHFFFAOYSA-N	255.325	1.942	30	1	CDEF	
C#C[C@H](C)OC1=C(O[C@H](C)C#C)C(=O)c2ncccc2C1=O	1772611972	GPBYFIVHGSQDNU-WDEREUQCSA-N	295.294	1.749	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@H](O)[C@]2(C)[C@@H](C1)C(=C)CC[C@H]2O	13486510	SZCYKIWOPBWRQI-DKBOKBLXSA-N	266.337	1.732	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@]3(O)CCC(=O)[C@]3(C)C[C@@H]12	14501221	JPWMRQZYTCWJHW-WMABBAGQSA-N	264.321	1.614	30	1	CDEF	
CC1=C2OC[C@@](C)(O)c3ccc(C)c(c32)C(=O)C1=O	14586749	HUXMQAHWPMWHPJ-OAHLLOKOSA-N	258.273	1.729	30	1	CDEF	
CCCc1cc(C2=N[C@H](C(=O)NO)CO2)cc(OC)c1O	26940961	LNZYPLJUVIOKGI-JTQLQIEISA-N	294.307	1.004	30	1	CDEF	
C=CCCn1ncc2c(N)c(C(=O)NCC=C)cnc21	26575526	BTRQDFGGANNEOK-UHFFFAOYSA-N	271.324	1.505	30	1	CDEF	
CC(=O)C=CC=C[C@@H](O)CCC=CC(=O)NCC(C)(C)O	2356580429	VCRNTFWOWYDPLY-CQSZACIVSA-N	295.379	1.272	30	1	CDEF	
O=C(C=Cc1ccc(O)cc1)Cc1cc(O)cc(=O)o1	2356875953	ZUILKEWVWUKSAO-UHFFFAOYSA-N	272.256	1.876	30	1	CDEF	
CC(=O)C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O	72107981	TWKHNBDRVSLZKI-UHFFFAOYSA-N	268.272	1.177	30	1	CDEF	
C=CCCn1c(Br)nc2c(N)ncnc21	40845060	PZPGDJLTSOBNOR-UHFFFAOYSA-N	268.118	1.747	30	1	CDEF	in-vivo
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)C=C[C@H](O)[C@]3(C)CC[C@H]12	238750107	UUSVHHVJDOGVCH-NBVFDPJVSA-N	264.321	1.182	30	1	CDEF	
COc1ccc(OC)c2c1C(=O)C=C([S@](C)=O)C2=O	95592347	LQRFLPJRSIXNRJ-LJQANCHMSA-N	280.301	1.345	30	1	CDEF	
Cc1ccc(C(=O)/C=C/c2nc3c(O)nc(=N)[nH]c3[nH]2)cc1	587966075	ROCAIVQYSKHULV-VOTSOKGWSA-N	295.302	1.676	30	1	CDEF	
C=C(Nc1ccccc1N)[C@@H]1C(=O)N(O)C(=O)C=C1C	957689750	QYDNYSBHGWXXJY-CYBMUJFWSA-N	273.292	1.515	30	1	CDEF	
O=C1C=C/C(=C/NNC(=S)Nc2ccccc2)N=C1	17020927	IOCFWKWCDWDJEH-FLIBITNWSA-N	272.333	1.529	30	3	CDEF	
CC(=O)[C@H]1C(=O)O/C(=C\C=C\c2ccccc2)C1=O	169693176	WEPRPFMBHUVIRA-PJCWFOSESA-N	256.257	1.915	30	1	CDEF	
Cc1cccc2c1nnc1[n+]2=C(C#N)[C@H]2C=CC=CC=12	28642077	PPRGJJHIBWFFDM-NSHDSACASA-N	259.292	1.036	30	1	CDEF	
COC1=CC(=O)[C@H]2C(O)=C(C)C3=C(O[C@H](C)C3)[C@H]2C1=O	102149683	ODCNUGGVWGNXAV-JPWUCKPDSA-N	276.288	1.809	30	1	CDEF	
COC(=O)/C=C/[C@H]1CCC2=C/C(=N/N=C(N)N)CC[C@@]21C	28767642	SJAVAPXDNJPLHM-HSLZQAIGSA-N	290.367	1.482	30	1	CDEF	
C=C[C@@]1(C)COC(=O)[C@]1(O)C(=O)/C=C(\O)c1ccccc1	102041354	BHPIIQWXAQWASX-HTYCJKLOSA-N	288.299	1.635	30	1	CDEF	
CC(C(=O)O)=C1C(=O)C[C@]23O[C@@H]2CC[C@H](C)[C@]3(C)[C@H]1O	2356649761	YLSDOVQJJLALFS-HFKQBMBQSA-N	280.320	1.295	30	1	CDEF	
Cc1cc(C)nc(/N=C(\N)NC[C@H](O)c2ccccc2)n1	28380018	SIDRXPWELRYDEP-ZDUSSCGKSA-N	285.351	1.363	30	1	CDEF	
CCC/C=C/C=C/[C@H]1C[C@@H](O)[C@@H](O)C(=O)[C@H]1C=O	33914496	MHZVWXOKIRZLCJ-KHEALQPPSA-N	252.310	1.025	30	1	CDEF	in-vitro
O=[N+]([O-])C/C(=N/CCCn1ccnc1)NC1CCCCC1	49708887	BDKSLKOQXKAMSL-UHFFFAOYSA-N	293.371	1.871	30	1	CDEF	
C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)C=CC(=O)[C@@]3(C)O[C@@]213	13783670	GTDIWCITYRGAKM-ZLKUGOQSSA-N	262.305	1.631	30	1	CDEF	
Cc1ccc(S(=O)(=O)O/N=C(\N)c2cccnc2)cc1	169342916	XFEGEJPVECCHQN-UHFFFAOYSA-N	291.332	1.416	30	1	CDEF	
C=C(C)[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1C(C)C	2356638633	MKCFRAZLNSLMQZ-VWYCJHECSA-N	255.314	1.563	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(CO)=C[C@H](O)[C@@H]12	2356683486	WMFCEEAYDCXJCA-BFHYXJOUSA-N	264.321	1.494	30	1	CDEF	
CC(=O)C[C@]1(O)C(=O)C2=CO[C@H](C)[C@H](C)C2=C(C)C1=O	2356719470	ZAMIESVSOVVQRX-SVIKCVJRSA-N	278.304	1.104	30	1	CDEF	
N#Cc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br	35080268	LLPVKQBBRMQRGH-LDYMZIIASA-N	293.168	1.514	30	1	CDEF	
COc1ccc(N2C(=O)C[C@H](S)C2=O)cc1OC	1911571821	AECSBTFHNBLWSS-JTQLQIEISA-N	267.306	1.266	30	1	CDEF	
C=C1CC[C@@H]2[C@H](CC2(C)C)[C@@](O)(CO)CC[C@@H]1O	1911582418	HRHBHUWVOFGTOC-OSFYFWSMSA-N	254.370	1.863	30	1	CDEF	
N#Cc1c(O)nc(SC[C@@H]2CO2)nc1-c1ccco1	96910368	ZDTACGCRWVVCDJ-ZETCQYMHSA-N	275.289	1.805	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/[C@H](O)C/C(CO)=C/C[C@H]12	238783689	VYHNGQAYWSAIMN-SBASVFFCSA-N	264.321	1.494	30	1	CDEF	
C[C@H]1C(=O)C=C[C@]2(C)[C@@H](O)C[C@@H](C(C)(C)O)C[C@@H]12	238779760	UGCZKAVFWFYLGE-NEQUNRTCSA-N	252.354	1.926	30	1	CDEF	
Cc1ccc(Cn2cc(CCCCC(=O)NO)nn2)cc1	96907697	YQPSZFIHNFUWOE-UHFFFAOYSA-N	288.351	1.853	30	1	CDEF	
C=CC[C@@](C)(N)c1nc2ccc(-n3cnnn3)cc2[nH]1	587257916	QVBFETFCXHWHBI-CYBMUJFWSA-N	269.312	1.289	30	1	CDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cnncc3[nH]2)C1=O	587038751	LRQAQPSRCKGXKN-VIFPVBQESA-N	289.320	1.145	30	1	CDEF	
COC(=O)c1cc2nc(-c3cc(O)cc(C#N)c3)[nH]c2cn1	587191495	QGRNMUCBCRLQRK-UHFFFAOYSA-N	294.270	1.989	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3C=CC3=C[C@@H](OC3=O)[C@H]12	2356570329	DRUYMRSAKYIRAE-KLFGWDPYSA-N	274.272	1.053	30	1	CDEF	
COC(=O)[C@H]1C(=O)C=C(Nc2cc(C)on2)C[C@H]1C	34189104	KFZKITJXGGBKPM-JMCQJSRRSA-N	264.281	1.677	30	1	CDEF	
C#CC#CC#CC#C/C=C\C=C\[C@H](O)CCCCC(=O)O	38789084	GOOGOKNSXZDSND-PAMKMXFTSA-N	280.323	1.748	30	1	CDEF	
CO[C@@]1(/C=C/C(C)(C)O)O[C@H]2CC(C)=CC(=O)[C@H]2[C@@]1(C)O	84616807	SUSYENDVAPPHFK-HSOBDRIMSA-N	296.363	1.341	30	1	CDEF	
C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CNCCO)[C@H]3C[C@@H]12	82051295	VMUCFYIEXHLSKK-OWVAZHOYSA-N	293.407	1.883	30	1	CDEF	
COC1=CC(=O)c2c(c(O)c3cc(C)ncc3c2O)C1=O	238768058	IKQOXELDZKUVNT-UHFFFAOYSA-N	285.255	1.864	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@](C)(O)[C@@H]1CC=C(C)[C@@H]21	256509031	NKXCPQWCIOWQOE-CGNPOWQISA-N	264.321	1.182	30	1	CDEF	
C/C(=N\NC(N)=S)c1ccc(NC(=O)C(C)C)cc1	299864125	LZTMEHYPVBAFMC-CXUHLZMHSA-N	278.381	1.838	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnn(C)c1CCN	587902326	CQJXZHSKVQNEGL-UHFFFAOYSA-N	289.766	1.983	30	1	CDEF	
CC[C@@]1(C)C[C@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	586889515	LVQODRDNHDBKSM-CPFSXVBKSA-N	252.281	2.000	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(CO1)[C@@H]1CC[C@]3(CO3)[C@H]21	5851964	ILBWNMZWIIFLQI-XUGXRQAHSA-N	262.305	1.442	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12	13486863	WSGUEAHXLYQKIH-BTQDYEIMSA-N	264.321	1.676	30	1	CDEF	biogenic,in-vitro
C=C1CC[C@H](O)[C@@H]2C[C@@]3(O)OC(=O)C(C)=C3C[C@]12C	15054458	FUFBNVJTNLNLIA-DDHJSBNISA-N	264.321	1.676	30	1	CDEF	
C#CC[N@+]12CCc3cc(OC)c(OC)cc3[C@H]1[C@H](CO)C2	1857536862	KEAWLKGAXIJRQB-MORSLUCNSA-N	288.367	1.373	30	1	CDEF	
O=C1C(/C=N/CCN2CCOCC2)=C(O)c2ccccc21	6530925	PHJKZVXWGTUNPK-GZTJUZNOSA-N	286.331	1.555	30	1	CDEF	
COc1cc(/C=C/C(=O)NC2=C(O)CCC2=O)ccc1O	100305400	CFEPRQRWNQBOCI-XVNBXDOJSA-N	289.287	1.663	30	1	CDEF	in-vitro
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc(=O)nc2)[C@@H]1O	27557107	NKDQLKKEJPYDNI-CABCVRRESA-N	297.314	1.236	30	1	CDEF	
C[C@@H](S)C(=O)N1c2ccccc2C[C@@H]1C(=O)O	27320341	IDZOPVMUGVSSDZ-GMSGAONNSA-N	251.307	1.347	30	1	CDEF	
C=CCCCCCC=C[C@H](O)C#CC#C[C@@H](O)[C@H](C)O	2356549438	BEZRAMBFCSSHHE-YESZJQIVSA-N	276.376	1.789	30	1	CDEF	
C[C@@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)[C@]2(C)C(=O)C=C[C@H]12	26490570	ICKWITMQEROMDG-KUDDTRKLSA-N	264.321	1.326	30	1	CDEF	
C=CCNc1nc(N)c2c(n1)C(=O)C(c1ccccc1)=[N+]2[O-]	45356129	UFKBGAITQVIZDF-UHFFFAOYSA-N	295.302	1.484	30	1	CDEF	
CCCCN(C)CCCCCC(=O)N(O)CCC(=O)O	199177782	OIUQPBKOVCASNP-UHFFFAOYSA-N	288.388	1.971	30	1	CDEF	
CC1(C)C/C(=N\NC(N)=S)c2cc(O)ccc2O1	98082017	JXGKOXQTDFFDOS-NTEUORMPSA-N	265.338	1.491	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)C=C[C@@]3(C(C)=O)C[C@H]12	15215581	WTESJDVPXJINCQ-FIXIBIHLSA-N	260.289	1.599	30	1	CDEF	
Cc1ccc(S(=O)(=O)NC(=O)O[C@H]2C=CC(=O)C2)cc1	201442748	FLEBFQUTNFCRSQ-NSHDSACASA-N	295.316	1.308	30	1	CDEF	
CC1=C2C[C@H]([C@H](C)CO)[C@@H](O)C[C@]2(C)C=CC1=O	2356406094	MUTZJZOISVRJQC-OLJUCXRQSA-N	250.338	1.847	30	1	CDEF	
COc1cccc2c1[C@H]1C[C@@](C)(N/C(=N\C#N)N1)O2	103206092	NTOVHRYIUJESME-OQPBUACISA-N	258.281	1.265	30	1	CDEF	
O=C1C=CC(=CNN2C(=O)[C@@H]3[C@H]4C=C[C@@H](CC4)[C@H]3C2=O)C=C1	104034550	NWQIDXWTQFMLHS-DDHJSBNISA-N	296.326	1.267	30	3	CDEF	
CC[C@](C)(C(=O)CCO)C1=CC(=O)[C@@H](C)[C@@H](C)O1	2356721990	VLRFDSXMCYGPAS-IMSIIYSGSA-N	254.326	1.862	30	1	CDEF	
CC(C)CN/C(=N\C#N)NCCCCc1c[nH]cn1	49013977	MCSIYZQWCBJHGE-UHFFFAOYSA-N	262.361	1.405	30	1	CDEF	
CCCCC[C@H]1C(=O)C=C[C@H]1CC(=O)NCCO	40393063	OFJYPAQENWWQMT-NWDGAFQWSA-N	253.342	1.437	30	1	CDEF	
C#CC(CC)(CC)Nc1nc(NC)nc(-n2cncn2)n1	96923746	YHYGQUYCAYBNIH-UHFFFAOYSA-N	286.343	1.098	30	1	CDEF	
C=C1C[C@H](O)C[C@]2(C)CC[C@H]([C@](C)(O)CO)C[C@@H]12	238788288	BEVFQWRXZRIPFN-YYFQZIEXSA-N	254.370	1.863	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC(=O)[C@@H](C)[C@H]21	13325299	ZYSPQNWXTOPYEA-XCBWYEDLSA-N	264.321	1.470	30	1	CDEF	biogenic,in-vitro
C=CCC1=C[C@]2(O)C[C@H](C(C)(C)O)OC2=CC1=O	14515967	WCLMJRDKWOPYPI-OCCSQVGLSA-N	250.294	1.246	30	1	CDEF	
COc1ccc2ccc(=O)oc2c1[C@H]1O[C@H](O)[C@@]2(C)O[C@@H]12	14587323	VUIRVFUCVWAGFV-QPSCCSFWSA-N	290.271	1.349	30	1	CDEF	endogenous,in-man
O=C(Cn1cc(/C=N\O)c2ccccc21)N1CCOCC1	18144034	SHQSYDVCBLXARK-SXGWCWSVSA-N	287.319	1.308	30	1	CDEF	
C=C1CC[C@@H](c2ccc(CNC(=N)N)cc2)C(=O)O1	13651068	UMOBBFIXDWSJPG-LBPRGKRZSA-N	259.309	1.604	30	1	CDEF	
COC(=O)[C@]1(c2ccc(C#N)cc2F)CCc2cncn21	103231321	CRLPEWCHUMEPPN-OAHLLOKOSA-N	285.278	1.757	30	1	CDEF	
C[C@@H](CS)C(=O)N1CCc2ccccc2[C@H]1C(=O)O	26143410	DMGKNMLYAQKRNE-CABZTGNLSA-N	279.361	1.763	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC=C(CO)C[C@@H](O)[C@H]12	2356475694	MNNRTPWGLCQIFY-JXJLXUTGSA-N	264.321	1.350	30	1	CDEF	
COC(=O)/N=C1/NC[C@@H](c2cccc(Br)c2)N1	27707401	RTYJWDZSWWGYNI-VIFPVBQESA-N	298.140	1.805	30	1	CDEF	
C=C1CC[C@@H]2[C@@H]1[C@H](O)[C@](O)(C(C)C)CC[C@]2(C)O	2356731541	QPSWXDQIUBPFIO-NIFZNCRKSA-N	254.370	1.862	30	1	CDEF	
C=C[C@@H]1CC[C@@]2(O)[C@]3(O)C=C[C@@H](O)C[C@@]3(O)C[C@@]2(C=C)C1	253666887	PTICJLVVHGYEPQ-KPLDXPABSA-N	292.375	1.063	30	1	CDEF	
CC1=NN(C)C(=NC(=O)Cc2ccccc2)C1=[N+]=[N-]	377845087	XPPPBANSHMOOJT-UHFFFAOYSA-N	255.281	1.146	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C=CN(C)[C@H]1C	587390760	IPTPNGRKYJUWPB-QFYYESIMSA-N	286.331	1.698	30	1	CDEF	
N#Cc1nc(Cl)cc2nc(CC3OCCO3)[nH]c12	586909256	WIDXLDJPXKRIQT-UHFFFAOYSA-N	264.672	1.398	30	1	CDEF	
C[C@@H](Oc1ccc(C#N)cc1)c1nc2c(N)ncnc2[nH]1	587191530	RBPBMZLMWKIXAY-MRVPVSSYSA-N	280.291	1.947	30	1	CDEF	
CC[C@@]1(CC#N)N[C@H](C(=O)O)Cc2cc(C)c(O)cc21	963494250	YXRJZIRAFBKQGP-WFASDCNBSA-N	274.320	1.819	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(C(=O)OC)=C\CC[C@@]1(C)O[C@@H]21	1772584785	OXGHAFMKUUAZBR-XVSKXDJXSA-N	292.331	1.915	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](O)C(C)=C[C@H](O)[C@H]12	2356381478	OFUAVIXDDSZNME-FQUUOJAGSA-N	264.321	1.492	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=O)CC[C@H](C)[C@@]3(O)C[C@@H]12	2356390308	XVYXUZXPBRVXPO-GVMTXOEMSA-N	264.321	1.614	30	1	CDEF	
COc1ccc2oc(=O)c(CCC(=O)NO)cc2c1	28978979	JUDXBTMVZVWJNP-UHFFFAOYSA-N	263.249	1.240	30	1	CDEF	in-vivo
CN1CC(=O)N/C1=N\C(=O)Nc1ccccc1Cl	28882774	YTIXKGOTDFSUFK-UHFFFAOYSA-N	266.688	1.290	30	1	CDEF	
C[C@@H]1C(=O)C=C[C@@]2(C)[C@H]1C[C@H](C(C)(C)O)C[C@H]2O	2356684640	UGCZKAVFWFYLGE-QGJZQDQRSA-N	252.354	1.926	30	1	CDEF	
C#CCN1COc2cc3c(cc2C1=O)O[C@@H]1CCCN1C3=O	72175571	GANCCPKIMOIKTQ-CQSZACIVSA-N	298.298	1.066	30	1	CDEF	
CC1=C2O[C@H](C(C)(C)O)C[C@@]2(O)c2cc(C)ncc2C1=O	13385293	XKFSBTUQCGMWKU-BLLLJJGKSA-N	289.331	1.608	30	1	CDEF	
CC1=C/C(=C2\C[C@](O)(C(F)(F)F)NN2)C(=O)C=C1	104015219	MMZTUCXSPPLCMA-DMEOUFDRSA-N	260.215	1.075	30	3	CDEF	
C[C@H](CS)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21	28110293	ONOCQFIXOZOPIL-RCWTZXSCSA-N	271.382	1.797	30	1	CDEF	
NC(N)=NC(=O)c1oc(-c2cc(F)ccc2F)cc1N	28822432	RKHCMRGHPBVXLV-UHFFFAOYSA-N	280.234	1.221	30	1	CDEF	
Cn1cccc1/C=N/CCc1ccc(S(N)(=O)=O)cc1	28968187	FPBZSURQUIGCHT-LFIBNONCSA-N	291.376	1.334	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](O)[C@H](O)[C@H]12	2356565844	NNLKMZXSOLUXBB-YIYPIFLZSA-N	264.321	1.492	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCC=C(C)C[C@H](O)[C@@H]12	2356665308	BPLOXQXQVDZKCP-DGAVXFQQSA-N	264.321	1.492	30	1	CDEF	
COc1cccc2c1C(=O)C1=C(C2=O)[C@@H](O)CC(C)(C)O1	1647468	KHFQDZMHUKNPEI-VIFPVBQESA-N	288.299	1.888	30	1	CDEF	biogenic
C#CC[C@@H](C[C@@H](O)[C@@H](N)CC1CCCCC1)C(=O)O	33821457	LBVTXTJVEPPIKK-MELADBBJSA-N	267.369	1.759	30	1	CDEF	in-vitro
CC[C@@]1(Cc2ccccc2)OS(=O)(=O)CC1=O	40380146	IPRNLVHBXVJMEH-LBPRGKRZSA-N	254.307	1.307	30	1	CDEF	
CCOc1ccc(C#C[C@]2(O)CN3CCC2CC3)cc1	95615533	NBQXEUVKLXUIMC-KRWDZBQOSA-N	271.360	1.894	30	1	CDEF	
C=C1CO[C@@H]2Oc3ccc(CCC(=O)OC)c(O)c3[C@H]12	13480278	SJXYACLNLKSVSV-SWLSCSKDSA-N	276.288	1.886	30	1	CDEF	biogenic,in-vitro
CC1=C2[C@H]3OC(=O)[C@H](C)[C@@H]3[C@@H](O)C[C@@]2(C)C=CC1=O	169344180	LUHMMHZLDLBAKX-MELAJVIPSA-N	262.305	1.390	30	1	CDEF	
CCCCCCCCC[C@@H]1NC[C@H](O)[C@@H](O)[C@@H]1CO	169692532	FAUJNJKIHJSYDO-QPSCCSFWSA-N	273.417	1.429	30	1	CDEF	
CC(C)n1nc(C#Cc2ccncc2)c2c(N)ncnc21	200944061	DIKDJLOSAVAGFS-UHFFFAOYSA-N	278.319	1.784	30	1	CDEF	
Cc1cccc(/N=C2\N[C@H]3CS(=O)(=O)C[C@@H]3S2)c1	3907034	YFMZYVZPPFPFMP-QWRGUYRKSA-N	282.390	1.485	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC[C@](C)(O)[C@]2(O)C1	2356445238	ZMGBZTXMIOVCQH-ATDWNOGJSA-N	268.353	1.956	30	1	CDEF	
CO[C@]12OC(=O)C(C)=C1C[C@@]1(C)[C@H](C(=O)C=C[C@H]1C)[C@@H]2O	2356334129	ABSXDWFODAHSAT-YECRYPOMSA-N	292.331	1.365	30	1	CDEF	
CNc1nc(C)nc(NCc2cccnc2)c1C#N	27897346	LNIWELHFXDIYRW-UHFFFAOYSA-N	254.297	1.706	30	1	CDEF	
COC(=O)NC1=N[C@H]2C=C(C(=O)c3ccccc3)C=C[C@@H]2N1	29318290	JDAQAJZGRORFPQ-STQMWFEESA-N	297.314	1.418	30	1	CDEF	
O=C1C(O)=C(c2ccccc2)C(=O)[C@@]1(O)c1ccccc1	2356817804	DNMVUCBDCPHPAT-KRWDZBQOSA-N	280.279	1.995	30	1	CDEF	
CCc1c(OC)cc2c(c1O)C(=O)C(OC)=CC2=O	34450932	DHVQGVGSWYIVKE-UHFFFAOYSA-N	262.261	1.873	30	1	CDEF	
O=C1C=C/C(=C/NN/C=C2/C=CC(=O)C(O)=C2)C=C1O	70459654	KFFWTKZWOQINMA-XOHWUJONSA-N	272.260	1.010	30	3	CDEF	
Cn1cc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cn1	1911571315	HPLJDKBLEAGQEQ-NSCUHMNNSA-N	289.247	1.636	30	1	CDEF	
O/N=C1/c2ccc(Cl)cc2OC[C@@H]1n1cnnc1	40565168	NJYAXHZDVAXJRR-PPHKCDOESA-N	264.672	1.744	30	1	CDEF	
C=C(CC)CCO[P@@](=O)(O)OP(=O)(O)O	13542346	JTSPFAWWEYMWMA-UHFFFAOYSA-N	260.119	1.569	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/CO)C[C@@H](O)[C@@H]12	169299968	IAYQFYAFBVYKJZ-JMCBBATMSA-N	264.321	1.494	30	1	CDEF	
C=C1[C@H]([C@@H](C)O)[C@H]2SC([C@H]3CCCO3)=C(C(=O)O)N12	103591880	JVGZYPXGQYWRLT-MFYTUXHUSA-N	283.349	1.361	30	1	CDEF	world
C=C1[C@H](C(=O)C=C(C)C)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@H]2O	2356478090	RIXLJEHCUPAPRJ-GZENYHORSA-N	266.337	1.367	30	1	CDEF	
C=C[C@H](OC(C)=O)[C@@H]1O[C@@H]1C=C[C@@H]1O[C@@H]1[C@@H](C)OC(C)=O	2356711739	UGPWXDHKBYGURJ-OQWJBGSFSA-N	296.319	1.147	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3CC(=O)[C@@](C)([C@]2(C)C[C@H]1O)[C@]31CO1	2356720426	ZYAWULQJNUIZDC-IONOKRPISA-N	264.321	1.219	30	1	CDEF	
C=CCOc1cc(O)ccc1OC[C@H](O)CNC(C)C	38682202	MCKUVCIZXCXTRB-CYBMUJFWSA-N	281.352	1.695	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CN1Cc2ccccc2C1=O	96270287	JNHNUZDMIYRMDE-LBPRGKRZSA-N	269.304	1.157	30	1	CDEF	
N#Cc1cc(-c2nc3cc(=N)[nH]cc3[nH]2)ccc1N	587249434	LLNHIKBTLWPSEL-UHFFFAOYSA-N	250.265	1.491	30	1	CDEF	
C=C(c1ccc(C)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758359	LWOOJJJWHAHKEA-GUTXKFCHSA-N	289.331	1.772	30	1	CDEF	
C(=N/NC1=NCCN1)\c1cccc2cc3ccncc3nc12	1856779	JYPFLDCLOKGFQE-AWQFTUOYSA-N	290.330	1.666	30	1	CDEF	
C[C@@H]1C[C@H](O)C[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	2356384253	MZTXXUYQONWXTD-IINRNDIRSA-N	278.304	1.812	30	1	CDEF	
COC1=CC(=O)c2c(c(CO)c3n2C[C@@H]2C[C@@H]32)C1=O	100826882	JFOGNEWHZPEIPN-NKWVEPMBSA-N	259.261	1.007	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@](C)(O)C3=CC[C@](C)(O)[C@@H]3C[C@H]12	66156634	SKXYOUKPVUIPFP-SLTBLMCHSA-N	264.321	1.326	30	1	CDEF	
Cn1nc(-c2nc3cccc(C#N)c3[nH]2)c(F)c1O	587154644	CQZLUELWADRNFI-UHFFFAOYSA-N	257.228	1.680	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cncc(=O)[nH]1	587910673	MXFYJFNRMVLPKI-UHFFFAOYSA-N	260.680	1.832	30	1	CDEF	
C=C[C@H]1CC(C(=O)O)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O	13860565	LOECLHDQAPOHOZ-CYZMBNFOSA-N	267.325	1.502	30	1	CDEF	
C/C(=N\NC(=S)N1CCCCCC1)c1cccc[n+]1[O-]	5496044	QHUHDNIUDOEKGY-NTCAYCPXSA-N	292.408	1.795	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3CC[C@@](C)(C[C@H](O)[C@@H]12)O3	2356330711	UNFXEPQRIHJERL-FQOLXDEPSA-N	266.337	1.813	30	1	CDEF	
CC1=C2C(=O)C[C@]2(C)[C@@H]2CC(C)(C)C[C@@]2(O)[C@H]1O	2356413214	RRRONDJVEDNVCQ-FATJJJSSSA-N	250.338	1.824	30	1	CDEF	
Cc1ccc(-c2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc1	3962492	GABXMBKYFYUSDC-UHFFFAOYSA-N	277.283	1.954	30	1	CDEF	
C=CCOC(=O)C1=CS[C@@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)N12	27518975	IBHUWZMXRJUZQD-INNHCVQGSA-N	297.332	1.040	30	1	CDEF	
CC1(C)[C@H]2CC[C@@]3(CO3)[C@@H](CO)[C@@]2(C)CC[C@H]1O	2356595044	QNETVHSPKRWWRI-FMKNKJFCSA-N	254.370	1.961	30	1	CDEF	
CCCCCCCC(O)=C1C(=O)[C@@H]2C[C@@H](O)CN2C1=O	2356819590	FDANLUXVNFWMSL-MNOVXSKESA-N	281.352	1.704	30	1	CDEF	
C=C[C@H](OC(C)=O)[C@H]1O[C@@H]1/C=C/[C@H]1O[C@@H]1[C@H](C)OC(C)=O	238732450	UGPWXDHKBYGURJ-YOPGFPANSA-N	296.319	1.147	30	1	CDEF	
CN(C)c1ccc(/C=C/C(=O)[C@@H]2CCOC2=O)cc1	299833503	PCFGXKZPUPCFHJ-LJLILKBBSA-N	259.305	1.898	30	1	CDEF	
CC(C)(C)C(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NO	653801365	YJGANPWOPWJDHC-LLVKDONJSA-N	282.315	1.405	30	1	CDEF	
CCCC(=O)OCc1csc(/C=N/NC(N)=S)c1	1857620339	DQVWTKGRETYTBC-WLRTZDKTSA-N	285.394	1.759	30	1	CDEF	
N#C[C@H](C(N)=O)[C@@H](SCCO)c1cccc2[nH]ccc12	1772620723	XKLFRWLSPSCLAC-AAEUAGOBSA-N	289.360	1.560	30	1	CDEF	
COC(C[C@@H]1O[C@@H]1[C@H](O)[C@H](C)OCc1ccccc1)OC	13879069	SUCMYWUMZFCVRZ-YUDUHTQSSA-N	296.363	1.729	30	3	CDEF	
C[C@@H]1CC=CC(=O)c2c(O)cc(O)cc2CC(=O)O1	253667964	UCKXWYAPJJITRZ-MRVPVSSYSA-N	262.261	1.715	30	1	CDEF	
C=C1[C@H](O)C[C@@H](O)C(C)(C)[C@]12CC=C(CO)CC2	2356323439	KYEPXJWFBINNCW-NFAWXSAZSA-N	252.354	1.783	30	1	CDEF	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1C(=O)C=C(C)[C@@]2(O)CO	2356414514	LCNLGDIKEKSTBP-XZDPQHSOSA-N	296.363	1.225	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(CO)=C2CC1	2356448929	VKVLIZXYYIZTGG-NFAWXSAZSA-N	264.321	1.879	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](n2ccc(=O)nc2)[C@@H]1O	27557109	NKDQLKKEJPYDNI-GJZGRUSLSA-N	297.314	1.236	30	1	CDEF	
COc1cc2c(c(C(=O)O)c1)C1=C(CO2)C(=O)C[C@H](C)O1	2356489700	GXFWWJQCONQVDE-ZETCQYMHSA-N	290.271	1.875	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H]1O[C@@H]1C(C)=CCC[C@]1(C)O[C@@H]21	2356628243	MJRBWIWRIAWODS-VPLWTHEFSA-N	262.305	1.749	30	1	CDEF	
CC(NCCCN1CCOCC1)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C	2356739675	SEPHTEPBLLALDK-CJNGLKHVSA-N	292.423	1.817	30	1	CDEF	
COCC#C[C@@]1(C)c2cc(O)c(OC)cc2CCN1C	45390185	UXMZTNXAQSPXRR-INIZCTEOSA-N	275.348	1.754	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@H]1C(=O)C=C(CO)[C@H]21	85493138	WMKHBRYARYNFOY-VMDABNKWSA-N	262.305	1.248	30	1	CDEF	biogenic,in-vitro
CC1=CC[C@]23O[C@@]2(C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]13	95911963	NBEKTSRQPIJPOV-ROOSQCEWSA-N	264.321	1.423	30	1	CDEF	biogenic,in-vitro
N/N=C1/c2ccccc2-n2c1nc1ccccc1c2=O	95594318	KFLRMERNDLPGLI-AQTBWJFISA-N	262.272	1.410	30	1	CDEF	
COCOc1c(/C=N/NC(N)=S)ccc2ccccc12	1772649693	QNEPSZMNSINQNX-LZYBPNLTSA-N	289.360	1.990	30	1	CDEF	
N#Cc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)cc1	1857612278	HREHZCZXJKQSKD-AWEZNQCLSA-N	294.358	1.677	30	1	CDEF	
C[C@@H]1CC[C@H](C(C)(C)O)[C@@H](O)[C@]12C=C(CO)C(=O)C2	2356323817	DZQIOSMQTJACNO-DLXBUUHESA-N	268.353	1.042	30	1	CDEF	
CC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=CC1=O	26816867	XPMNUFPFKYGURV-VIFPVBQESA-N	260.249	1.216	30	1	CDEF	
C=C1C[C@H](CC(=O)[C@@H](C)C[C@@H]2CC(=C)C(=O)O2)OC1=O	105490528	UXCJVXKXMQTIFR-XXILOJSOSA-N	278.304	1.715	30	1	CDEF	
CCC[C@]1(C(=O)OC)C=C2C(=C(C)C(=O)[C@H]2C)CN1	33913704	HPZHUUGTFAHAEA-BJOHPYRUSA-N	263.337	1.763	30	1	CDEF	
CC1=CC[C@]23O[C@@]2(C)CC[C@@H]2[C@H](OC(=O)[C@H]2CN(C)C)[C@H]13	37229228	QPLBGBUETBAFIV-OMDWYFEUSA-N	291.391	1.994	30	1	CDEF	
N#C[C@@H](C(N)=O)[C@@H](SCCO)c1ccccc1	1772636993	PIOJCBVDGOYGKV-MNOVXSKESA-N	250.323	1.078	30	1	CDEF	
COC(C[C@@H]1O[C@@H]1C(=O)[C@@H](C)OCc1ccccc1)OC	12478042	ZOBBKJUVSAWLEA-FFSVYQOJSA-N	294.347	1.937	30	3	CDEF	
Nc1nonc1NN/C=C1\C(=O)C=Cc2ccccc21	13130731	DHJOUPPBZCVDMT-YFHOEESVSA-N	269.264	1.205	30	3	CDEF	
N=C=C(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)C1CC1	169714935	OVBJXOQLNNWIEO-UHFFFAOYSA-N	273.248	1.687	30	1	CDEF	
CCc1ccc(/C(=N/O)n2c(C)cc(O)nc2=O)cc1	1857764598	URWUQSHEIZBAMR-SSZFMOIBSA-N	273.292	1.504	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)[C@@H](O)CC[C@@]3(C)C[C@@H]3[C@H](O)[C@H]12	253898128	QMSDSSJNVXCRON-RHICEVKNSA-N	278.348	1.572	30	1	CDEF	
C/C=C/C=C\C=C1\C=C(CCC(=O)NO)C(=O)OC1	28978923	LCTLPROJUJRGOK-OYGGHGNESA-N	263.293	1.814	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](O)[C@@H]3[C@H](OC(C)=O)[C@@H]12	2356438709	PQVLWVOSCRPJHS-RURCBZJYSA-N	294.347	1.443	30	1	CDEF	
C=CCc1ccccc1OC[C@H](O)CNCC(C)(C)N	26016689	GNGQZDRADSQHLF-CQSZACIVSA-N	278.396	1.482	30	1	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)[C@H](C)CC[C@@H]3O[C@]32C[C@@H]1O	2356473392	DFHRWBZCTUSIET-MNQBEEPXSA-N	252.354	1.880	30	1	CDEF	
CC(=CC[C@]12O[C@@H]1[C@H](O)C(C)=CC2=O)CCC(=O)O	2356507368	SFHMKUALUHIBHB-MGPQQGTHSA-N	266.293	1.215	30	1	CDEF	
C[C@@H]1[C@H](O)C=C(Cl)C2=CC(=O)[C@]3(C[C@@]21C)O[C@@]3(C)CO	2356578562	WERSVGPUGLNWBF-RIEUCEPDSA-N	298.766	1.545	30	1	CDEF	
NC(=S)N/N=C1\CCc2c1cccc2[N+](=O)[O-]	73387047	PCFSKLSMECVSEX-XYOKQWHBSA-N	250.283	1.078	30	1	CDEF	
CC(=O)C1=C(O)/C(=C/c2ccccc2)N(C(C)=O)C1=O	1911581882	MACYXPRGWKLANK-WQLSENKSSA-N	271.272	1.817	30	1	CDEF	
C/C(=N/NC(=S)N1C[C@H](C)O[C@@H](C)C1)c1ccccn1	135949824	RWDZMWWQVLVBPD-CTSDSRDESA-N	292.408	1.789	30	1	CDEF	
C=C1[C@H](O)CC2=C(C)[C@H](O)C[C@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	238772433	JPRXRHHDTFIRPL-KUKGVOQWSA-N	264.321	1.182	30	1	CDEF	
CO[C@@]1(C)C[C@@H]2C(=O)O[C@@H]3O[C@@]32[C@@H](O)[C@@H]2CC(C)(C)C[C@@H]21	238780972	HEQZAWNQIOCEOD-LOTHLEOLSA-N	296.363	1.477	30	1	CDEF	
C=C1[C@H](O)C[C@@H]2[C@H](C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	257441977	IBIJTDJAWRYXRF-MAUHCGEMSA-N	266.337	1.118	30	1	CDEF	endogenous,in-man
N#Cc1ccc2nc([C@@H](O)C3CCOCC3)[nH]c2c1	586913847	QRQIOSQNSLZCEP-ZDUSSCGKSA-N	257.293	1.895	30	1	CDEF	
COCC[C@@]1(CC#N)NC[C@H]2CC(=O)N(C)c3cccc1c32	963015092	AADIDEUNLTVZEY-SJKOYZFVSA-N	299.374	1.885	30	1	CDEF	
CC(C)(O)C#Cc1ccc2oc(CN)cc(=O)c2c1	1857579476	RXFGUQUFRINBAK-UHFFFAOYSA-N	257.289	1.374	30	1	CDEF	
CC/C(=N\OC)c1ccccc1NCC1=NCCN1	13438413	VNALJYKFTZMOJJ-LDADJPATSA-N	260.341	1.861	30	1	CDEF	
Cc1ccc(F)c(-c2ccc(C(=O)N=C(N)N)o2)c1	13642700	TUCYQLQQRNNHGI-UHFFFAOYSA-N	261.256	1.808	30	1	CDEF	
C[C@@]1(C=O)C(=O)CC[C@@]2(C)[C@H]3CC(=O)O[C@H]3CC[C@@H]12	17193128	HCWZQNNOOOZJLI-VHKOSHJNSA-N	264.321	1.903	30	1	CDEF	
C=C(C)Cn1c(O)cs/c1=N\N=c1/scc(O)n1C	169693530	GIBVKNSMYATPDW-MIMPSMLTSA-N	298.393	1.354	30	1	CDEF	
C=C(CO)[C@]1(O)C[C@]2(C)C(=C[C@H]1O)CCC[C@@H]2C	2356435247	WEJKGVFUEPFCHM-OADPDTJPSA-N	252.354	1.783	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(C)/C=C\[C@@H]3O[C@@]3(C)C[C@@H](O)[C@@H]12	102935256	XTYQOHXCXBVUDL-HEBZFUDHSA-N	262.305	1.509	30	1	CDEF	
O=C(/C=C(\O)c1nnn[nH]1)c1c[nH]c2ccccc12	101614025	ULTHFKIQOIICHW-WZUFQYTHSA-N	255.237	1.463	30	1	CDEF	
CO/N=C1/c2ccncc2C(=O)c2c1ccn2CCN(C)C	101100271	WTBHDAKFYCOIQT-JXAWBTAJSA-N	298.346	1.388	30	1	CDEF	
CCOc1ccc(/C(O)=C2\C(=O)CN(C3CC3)C2=O)cc1	103293376	ISFCHRGANLSTNH-PFONDFGASA-N	287.315	1.928	30	1	CDEF	
N/C(=N\N=C\c1ccc(O)c(O)c1)c1ccncc1	28570010	FFNURTNBLMJEEI-LZYBPNLTSA-N	256.265	1.232	30	1	CDEF	
CC1=C2C(=O)C[C@H](C)[C@@H]3C[C@@H]4O[C@]4(C)[C@H](OC1=O)[C@@H]23	2356652804	QQAVMPULQLQIEJ-UEOJYXBPSA-N	262.305	1.631	30	1	CDEF	
C=C1C[C@@H](O)[C@H](O)[C@@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@H]12	32302217	QZZPVQAAGDDIRD-DEPYFDJDSA-N	254.370	1.718	30	1	CDEF	
C/C(=N\NC(N)=S)C1[C@H]2[C@H]3[C@H]4C[C@H]2[C@H]2[C@@H]4C[C@@H]3[C@@H]12	195501145	ALFWJIDUOABPHT-YDGHMPEHSA-N	261.394	1.590	30	1	CDEF	
C/C=C\C#CC#C/C=C/C=C\[C@H](O)CCOC(C)=O	238761021	UMIDUSJZZKFUNM-MUAYYKROSA-N	258.317	1.996	30	1	CDEF	
C=C1[C@@H](O)[C@@H]2C(=CC[C@@H]3[C@@H](C)C[C@H](O)[C@H]23)[C@@]1(C)O	238738837	PYQVJGJRCRIBAC-SGNKJEPPSA-N	250.338	1.248	30	1	CDEF	
CC1(C)CC(NNCCC#N)=CC(=[N+]2CCCC2)C1	5445349	ZDPVYCSGTRPERZ-UHFFFAOYSA-O	261.393	1.945	30	3	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)CC[C@@H]12	5766688	QPXLDBMZJNDASA-PBLBJHRBSA-N	262.305	1.535	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@H]3CC[C@@]3(C)O[C@@H]3C[C@@H]12	169446902	SSZZFAJCDFWCJW-RWBGOSSDSA-N	264.321	1.973	30	1	CDEF	
C=CCOc1ccccc1-c1ncc(C(=O)O)c(=O)[nH]1	39243777	DLUHBQNBHLIWLV-UHFFFAOYSA-N	272.260	1.700	30	1	CDEF	
N#Cc1ccc(-c2ccc(OS(N)(=O)=O)cc2)c(C#N)c1	1550079	VQTYXLRQENRZOV-UHFFFAOYSA-N	299.311	1.679	30	1	CDEF	in-vivo
C[C@@H]1C(=O)O[C@H]2[C@@H]3O[C@]3(C)[C@H]3CC[C@](C)(O)[C@@H]3C[C@H]12	2356394747	FRZROEXQZHRNOE-RRGZLDNCSA-N	266.337	1.503	30	1	CDEF	
NC(N)=NC(=O)c1cc2c(Cl)cccc2s1	3961320	BOHCTRKSLNDQGI-UHFFFAOYSA-N	253.714	1.968	30	1	CDEF	
COc1cc(OC)c2c(c1)C(=O)C(C[C@@H](C)O)=CC2=O	6442875	VYRGVJGVZIRPIM-MRVPVSSYSA-N	276.288	1.780	30	1	CDEF	
C#Cc1cccc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)c1	64527119	VHAQAUBUHICMFQ-RFGFWPKPSA-N	285.299	1.485	30	1	CDEF	
CCc1nc2n(c(=O)c1C(=O)O)[C@H](C)CC/C2=N\O	29253041	PQHHCQPCBWRTHH-TXQDDBJQSA-N	265.269	1.037	30	1	CDEF	
COC1=C(C(C)=O)C(=O)[C@@](C)(C=CCC[C@@H](C)O)O1	2356632466	CFANDGBDJFIBOZ-YMTOWFKASA-N	268.309	1.509	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]13O[C@@H]1C[C@@H](O)[C@]23C	2356658477	TZWAFSAXUHHSKV-NVRSNXNYSA-N	266.337	1.503	30	1	CDEF	
C=C1C[C@H]([C@H](O)C(=C)CC[C@H](C(=O)O)C(C)C)OC1=O	238741842	QGYPIBCFXGALTF-YNEHKIRRSA-N	282.336	1.912	30	1	CDEF	
O=C(NO)[C@@H](Cc1ccncc1)C(=O)NCc1ccccc1	1772583668	BREYSPRJVUWNGM-AWEZNQCLSA-N	299.330	1.062	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)[C@@H](O)c1ccccc1-2	13983000	SLYGOZCZHBERQR-ZDUSSCGKSA-N	267.288	1.162	30	1	CDEF	
O=C1Nc2ccccc2/C1=N/Nc1nc(O)cs1	169724689	AJRAKGHFCPTJDR-UHFFFAOYSA-N	260.278	1.617	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3CCC3=C[C@@H](OC3=O)[C@H]12	2356454851	ZJYZCTMFZPNBLL-DXVQKHOVSA-N	278.304	1.357	30	1	CDEF	
O=C1C=CC(O)(c2cc(=O)c3c(O)cc(O)cc3o2)C=C1	8829745	DLMOVPAUHQQYHA-UHFFFAOYSA-N	286.239	1.087	30	3	CDEF	
O=C1C=CC(=CNC[C@H]2COc3ccccc3O2)C=C1	100614638	LNIRHABARANNCG-AWEZNQCLSA-N	269.300	1.995	30	3	CDEF	
C=CCOC(=O)C1=CS[C@H]2[C@@H]([C@H](C)OC(C)=O)C(=O)N12	27518371	IBHUWZMXRJUZQD-JWYUURKGSA-N	297.332	1.040	30	1	CDEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@](C)(O)[C@@H]2CC1	103279082	RHBWGZVXNMFAKK-MNBFGIBGSA-N	266.337	1.957	30	1	CDEF	
C[C@@H](CS)C(=O)N1CCc2ccccc2[C@@H]1C(=O)O	26143396	DMGKNMLYAQKRNE-JOYOIKCWSA-N	279.361	1.763	30	1	CDEF	
CC[C@@H](C)[C@H](NC[C@@H](N)CS)C(=O)Nc1ccccc1	27311448	AYNPFAAZFLEQEU-BZPMIXESSA-N	295.452	1.887	30	1	CDEF	
COC(=O)[C@@H](C)/N=C1\C=C(O)c2ccccc2C1=O	28529549	OYAATUYIUINKCE-JNFXEEFXSA-N	259.261	1.784	30	1	CDEF	
COc1ccc2c(c1)/C(=N/NC(N)=S)CCS2	84709925	SNTJOOKTGMOTHJ-UKTHLTGXSA-N	267.379	1.728	30	1	CDEF	
C=C1C[C@@H](NCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O	44005382	QRDFEMRIALCKEO-TUVASFSCSA-N	271.401	1.348	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CCC(=C)[C@@]3(O)C[C@H]12	238772913	GPTBAALURMUXBS-FPVZYODXSA-N	264.321	1.326	30	1	CDEF	
C=C1CC[C@@H]2[C@@H](/C=C(\C)[C@@H](O)CC1=O)OC(=O)[C@H]2C	238789163	IQADXBOTLZRBFL-YBTFTPSQSA-N	264.321	1.781	30	1	CDEF	
CC1=CC(=O)C2=C(CO)CC[C@@H]3C[C@]12OC(=O)[C@@H]3C	238737094	JMNFCQSRPSOEKG-FCHSOHFDSA-N	262.305	1.536	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3[C@H](O)[C@H]12	15059528	OXQNNDVRKSCCAV-QUMMREBQSA-N	264.321	1.182	30	1	CDEF	
CCN(CC)C(=O)[C@H]1C(=O)N(O)C(=O)c2ccccc21	203711188	GOLURYKRTMKNAI-NSHDSACASA-N	276.292	1.010	30	1	CDEF	
O=C(O)[C@@H]1Cc2cc(F)ccc2CN1C(=O)CCS	28259475	OVBUTJNPMYDFJE-NSHDSACASA-N	283.324	1.484	30	1	CDEF	
COC(=O)[C@@H]1C[C@@H](C#N)[C@H](c2cccc(F)c2F)N1	40405705	RXHXGCGJNQMBMR-VIRWGQHYSA-N	266.247	1.681	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CO[C@@H](O)[C@@]3(C)C[C@H]12	238738217	MJFZQEIPHOGQFM-TYPJYPSYSA-N	264.321	1.999	30	1	CDEF	
C[C@@H]1C(=O)O[B@-]2(c3ccccc3)Oc3ccccc3C=[N+]12	299844918	ORTVYJXMWGUOSN-PXAZEXFGSA-N	279.104	1.302	30	1	CDEF	
CCCCCCCC(=O)n1cc(F)c(=O)[nH]c1=O	169555346	WLPQPJSXBFDDLP-UHFFFAOYSA-N	256.277	1.676	30	1	CDEF	
CCOC(=O)[C@H](C#N)C(=N)[C@@H]1C(=O)O[C@H]2CCCC[C@H]21	5082518	NSIFGZRFYPOALF-CHWFTXMASA-N	278.308	1.441	30	1	CDEF	
C=C(C)O[C@H]1[C@H](OC(C)=O)C=CO[C@@H]1CC(C)=O	5239348	DNBRIGCAUIWQDG-UPJWGTAASA-N	254.282	1.729	30	1	CDEF	
CCCCCCC/C(O)=C1/C(=O)N[C@@H](CCO)C1=O	169309529	OPQPZGSGHGPZJB-OQDIYGIBSA-N	269.341	1.609	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)C=C(C)CCC1=O	2356519005	KBOUOSQJTWOYPP-ZZVYKPCYSA-N	264.321	1.781	30	1	CDEF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@H](O)[C@@]2(C)O[C@H]2CC1	2356529924	WNEGXMRSWCAVKI-DSUOEAQKSA-N	266.337	1.813	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H]2NC(=O)CO[C@@H]21	27523803	YMPHJZVZIWYDJT-OLZOCXBDSA-N	258.277	1.285	30	1	CDEF	
C[C@@H]1CC(O)=C2C(=O)c3c(O)cccc3O[C@]2(C)[C@@H]1O	2356649233	FDAUCSBQMOWVJY-ZSTCXTCPSA-N	276.288	1.939	30	1	CDEF	
CC(C)[C@H]1[C@@H]2C(=O)O[C@@H]1C[C@]1(C)[C@@H]2[C@@H]2O[C@@H]2[C@@]12CO2	2356868590	XDNCUJZDDZETRU-OJPOGVILSA-N	264.321	1.376	30	1	CDEF	
CCCCCCCCN(O)N[C@@H](COC)C(=O)O	2356874330	YUZRIRALIQJXQE-NSHDSACASA-N	262.350	1.642	30	1	CDEF	
C/C=C/C#CC#C/C=C/C=C/[C@H](O)CCOC(C)=O	225454969	UMIDUSJZZKFUNM-YFAMCJQNSA-N	258.317	1.996	30	1	CDEF	
C=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@](C)(O)[C@H](O)C1	85596961	DIVJRNQAZRYCIO-KYEXWDHISA-N	272.385	1.367	30	1	CDEF	
CCn1c(N)c(C#N)c2c1C(=O)c1ncccc1C2=O	40934212	XIUJDCBAKIEETL-UHFFFAOYSA-N	266.260	1.132	30	1	CDEF	
CCCCN(C)CCCCC(=O)N(O)CCC(=O)O	473110022	URJZQSGDPMUWET-UHFFFAOYSA-N	274.361	1.581	30	1	CDEF	
COC1=C(OC)C(=O)c2cc(C)c(=O)c(C)cc2C1=O	1631901	JWKIIHAMODQGRC-UHFFFAOYSA-N	274.272	1.547	30	1	CDEF	
CC1=CC(=O)[C@H](O)[C@@H](C)[C@]12CC[C@H]([C@@](C)(O)CO)C2	100826364	DQOOWVDEQWNBKX-VEESAYDSSA-N	268.353	1.042	30	1	CDEF	endogenous,in-man
Cc1ccccc1C[C@H](N)C(=O)N1CCC[C@H]1C#N	103241528	WPUQXTWKXJUJIM-KBPBESRZSA-N	257.337	1.379	30	1	CDEF	
N#CN/C(=N\[C@@H]1C[C@@H]2CC[C@@H]1C2)Nc1ccc(N)nc1	100009260	IGOWUPPVYHMIRR-CKYFFXLPSA-N	270.340	1.691	30	1	CDEF	
CC(=NC(C)(CO)CO)c1cc2ccccc2oc1=O	2356310953	XHORWCKOXRWDLW-UHFFFAOYSA-N	275.304	1.345	30	1	CDEF	
COC(=O)/N=C1/NC[C@H](c2cccc(Cl)c2)N1	27712928	LUPZGMPBLXFXEZ-SECBINFHSA-N	253.689	1.696	30	1	CDEF	
CCCCCC=CC1=C(CO)C(=O)[C@@H]2O[C@@H]2[C@H]1O	2356520995	GTZSDAILXWXHGN-YUTCNCBUSA-N	252.310	1.123	30	1	CDEF	
C=C1CC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@@]1(O)[C@H]1O[C@]12C	238758598	NRGAJUGIHPEOKU-QRZGQJJPSA-N	262.305	1.692	30	1	CDEF	
C=C1C(=O)C[C@@H]2[C@@H](C[C@]2(C)CO)C(=C)CC[C@H]1O	238773307	JOPKITGVIQRWBI-KYEXWDHISA-N	250.338	1.847	30	1	CDEF	
C=CCc1cc(O)c(O)c(CN2CCN(C)CC2)c1	299871432	YNJKECSCQFXWIS-UHFFFAOYSA-N	262.353	1.574	30	1	CDEF	
C=CC[C@@](C)(N)c1nc2nc(Br)c[nH]c-2n1	587257947	RSEUDYCERNKSIV-SNVBAGLBSA-N	282.145	1.817	30	1	CDEF	
COC(=O)c1ccc2nc(-c3cc(O)cc(C#N)c3)[nH]c2n1	587191961	VECILXLGESEPQQ-UHFFFAOYSA-N	294.270	1.989	30	1	CDEF	
COc1cc(CC[C@H](C(=O)O)[N+](C)(C)C)cc(OC)c1O	13358115	CQAXHXITAVOZSM-LLVKDONJSA-O	298.359	1.501	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C3CCC(=O)[C@@H]3[C@H](OC(C)=O)[C@@H]12	2356331927	VXBYUBODCSDROM-LXTVHRRPSA-N	290.315	1.715	30	1	CDEF	
O=C1C=CC=C/C1=C1/NNC(=S)N1Cc1ccccc1	104031626	GVFSEVGDBVMCDZ-WYMLVPIESA-N	283.356	1.788	30	3	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)CC[C@@]3(CO)CC[C@@H]12	2356570317	DLHNHFIJGPTSHL-VZJVUDMVSA-N	262.305	1.536	30	1	CDEF	
C=C(C)C#C[C@@H]1C[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@H]1O	2356722777	PHEKSAGWYUBZTP-DKTZCXADSA-N	278.348	1.013	30	1	CDEF	
CC(C)=C1C[C@@]2(CO)C(=CC1=O)CC[C@@H](O)[C@@H]2C	36375318	IVJRJUFNIMFYQN-ZBINZKHDSA-N	250.338	1.992	30	1	CDEF	
O=C(Nc1cccnc1)C1=C/C(=C2/C=CC=CC2=O)ON1	137960229	ZXPAOZWJRDTEQT-SDNWHVSQSA-N	281.271	1.388	30	3	CDEF	
C=C1CC[C@H](C(=C)C)C[C@H](O)C(=C)[C@@H](O)C[C@@H]1O	238789662	OLVCNACAKVBEBV-AJNGGQMLSA-N	252.354	1.948	30	1	CDEF	
CC1(C)/C=C\C(=O)[C@@]2(C)O[C@H]2CCC2=C[C@@H]1OC2=O	1772641184	BACLGEOXUFGEJY-BRSDLFSJSA-N	262.305	1.941	30	1	CDEF	
C[C@H]1C(=O)O[C@@]23C[C@H]4CCC[C@@H](C)[C@@]4(C)[C@@H](O)[C@@]12O3	2356428939	DEMOLTPRDNTMQA-CFJWECJASA-N	266.337	1.852	30	1	CDEF	
C/C(=N\NC(N)=S)c1ccc(-n2ccnc2)cc1	4864487	ZOILVMKKLKIFCL-OQLLNIDSSA-N	259.338	1.430	30	3	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@@H]2C(C)=C(O)C[C@H]12	2356347622	KJGYLZDPFMQEAP-TUJOMHJISA-N	280.320	1.070	30	1	CDEF	
C[C@@H](CS)C(=O)N(CC(=O)O)c1ccc(F)cc1	28262009	CTOFTIHCFWFYJM-QMMMGPOBSA-N	271.313	1.809	30	1	CDEF	
C=C(CN[C@H]1C[C@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O	29342478	QWDXOTHEEBDYFS-FRRDWIJNSA-N	289.441	1.710	30	1	CDEF	
C=C1[C@H](O)[C@@H]2C(=CC[C@H]3[C@@H]2[C@@H](O)C[C@H]3C)[C@@]1(C)O	2356650736	PYQVJGJRCRIBAC-RDHUGBQQSA-N	250.338	1.248	30	1	CDEF	
CC(C)COc1ncccc1/C(=N/O)n1ccnc1	72102132	QPXZSBVZIFLCDS-VBKFSLOCSA-N	260.297	1.997	30	1	CDEF	
C=C(C)[C@@H](O)Cc1cc(C(=O)OC)cc(O)c1O	40424796	KVDSAANFJMQAKH-JTQLQIEISA-N	252.266	1.364	30	1	CDEF	
C#CCSc1nnc(C)n1N1C(=O)c2ccccc2C1=O	84708922	JOHALCZPHJVAME-UHFFFAOYSA-N	298.327	1.244	30	1	CDEF	
CO[C@@H]1/C=C(\C)C[C@@]2(O)OC(=O)C(C)=C2C(=O)C[C@@H](C)C1	238789569	HUMMQJKQFLFFLC-ZSLZYIOXSA-N	294.347	1.899	30	1	CDEF	
N#CCNCc1cc([N+](=O)[O-])c2cccnc2c1O	95595325	WCKCUTSAAUXUOC-UHFFFAOYSA-N	258.237	1.462	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)CC(C)=O)=CC[C@H]12	238779905	FVJAKCWZKUQZHO-OKVQYTGBSA-N	264.321	1.781	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CC[C@@H](C)[C@]3(O)C[C@H]12	1857602768	VJHMBPAKWGACHZ-SSWMUQLESA-N	266.337	1.406	30	1	CDEF	
C[C@@H](c1ccccc1)[C@H](CS)C(=O)NCC(=O)O	1535867	DWVAKFQCCFXMLC-ONGXEEELSA-N	267.350	1.537	30	1	CDEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@H](C)[C@H](O)[C@@H](O)C[C@H]2C=O	100778947	YIGYYGXJIDAEOF-HCDMYHGNSA-N	252.354	1.926	30	1	CDEF	endogenous,in-man
C[C@@H]1CO[C@@]23C=CC(=O)[C@H]1[C@]2(C)[C@@H](C)CC[C@@H]3O	2356853003	QVNUCHLUIPSCSL-PEHAFZOXSA-N	250.338	1.944	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H](C[C@H]12)C(C)=CC[C@H]3O	238771435	REMRYDQBYVPEAZ-NLRWUALESA-N	264.321	1.733	30	1	CDEF	
N#Cc1ccc(CC(=O)c2nn3c(c2C#N)CCCC3)nc1	96911179	ICFDNQVKSYPQHI-UHFFFAOYSA-N	291.314	1.783	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C=CN[C@H]1C	587402547	YZANRSBXPIDNJV-VFZGTOFNSA-N	272.304	1.356	30	1	CDEF	
COC1=CC(=O)c2c(c(CO)c3n2C[C@@H]2C[C@H]32)C1=O	26396960	JFOGNEWHZPEIPN-BQBZGAKWSA-N	259.261	1.007	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@H]12	2356451478	HJMKZIGEGUFLFR-IYZLNZAVSA-N	294.347	1.443	30	1	CDEF	
C=C1C(=O)OC[C@@H]1C[C@@H]1O[C@]1(C)C[C@@H]1C[C@@H](C)C(=O)O1	2356784206	NPCAFXIZNMRXDO-CXQYMPKFSA-N	280.320	1.605	30	1	CDEF	
COCC#C[C@@H]1c2cc(O)c(OC)cc2CCN1C	45347199	BURMEHSWUGTTOX-CYBMUJFWSA-N	261.321	1.580	30	1	CDEF	
CC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N	82064519	YDCDTWWUJBDDFN-LBPRGKRZSA-N	251.330	1.101	30	1	CDEF	
CCOC(=O)c1snnc1/C=[N+](\[O-])C(C)(C)C	40957474	OTNBYZMDYHBZRX-MLPAPPSSSA-N	257.315	1.443	30	1	CDEF	
CCCCCCCC[S@@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473081813	FCRPLELEAKVINW-MMQJMDILSA-N	277.450	1.309	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@]12O	13143499	CJLHTKGWEUGORV-FCNPYSRZSA-N	266.337	1.406	30	1	CDEF	endogenous,in-man
C#CCn1c(O)nc2[nH]c(/C=C/c3ccccc3)nc2c1=O	13776395	MXXBRYVSNYZVLB-CMDGGOBGSA-N	292.298	1.629	30	1	CDEF	
CC[C@H]1O[C@@H]1C#CC(=O)c1ccc(/C=C\C(=O)OC)o1	14884853	FRIBCHAVILXSND-XCFRLPKDSA-N	274.272	1.829	30	1	CDEF	endogenous,in-man
N#C[C@H]1C(=N)NC(=S)[C@@H](C(N)=O)[C@@H]1c1ccccc1F	169689809	IEGINZRARRJTCG-SZEHBUNVSA-N	290.323	1.058	30	1	CDEF	
C/C=C/C=C/C=C/C(=O)C1=C(O)[C@@H](CC(=O)O)NC1=O	154209419	BUDHPTJZOCEOIQ-RUXYYDFFSA-N	277.276	1.029	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@@H]1C(=O)C=C1CO[C@H](O)[C@@]12O	2356334411	FYRPLGHPNVTMAH-OSRDXIQISA-N	266.337	1.408	30	1	CDEF	
C[C@@H]1CC[C@]23[C@@H]1CC[C@]2(C)[C@H](O)[C@@]1(C(=O)O)O[C@]31C	2356388962	AJRFRMJHSPMFIE-HROQGEFQSA-N	266.337	1.806	30	1	CDEF	
CN1[C@H]2CC(OC(=O)c3c[nH]c4ccccc34)C[C@H]1[C@H]1O[C@H]21	100926028	NVYPANNIKFKQTB-CAOSSQGBSA-N	298.342	1.937	30	1	CDEF	
C=CCOc1ccc(OC[C@@H](O)CNC(C)C)cc1	28331370	FTJSDHRLVNMSLN-ZDUSSCGKSA-N	265.353	1.989	30	1	CDEF	
C=C1OC(=O)[C@@]23[C@@H]1O[C@@H](C[C@@H]1OC(C)(C)O[C@@H]12)[C@@H]3C	2356720579	DCWNOEXTQMVXFZ-DUCKVQCNSA-N	266.293	1.371	30	1	CDEF	
O=[S@@]1NC(Cc2cccc(C(F)(F)F)c2)=NO1	34345070	VQSXMEPOFJYVQM-QGZVFWFLSA-N	264.228	1.760	30	1	CDEF	
COC(=O)/C=C/C1=CC(=O)c2c(O)ccc(O)c2C1=O	40504319	GCTQBSBGXCPOBO-GORDUTHDSA-N	274.228	1.132	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)C[C@@H](O)[C@H]12	196410137	FGJATCOCAOQTBA-WCLYOORWSA-N	264.321	1.492	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC[C@]3(C)O[C@H]3[C@@H](O)[C@H]12	238739053	ZMFCIMWRPFSUCY-CVZYAWEWSA-N	264.321	1.733	30	1	CDEF	biogenic
C=C(NNc1ccccc1)[C@H]1C(=O)C=C(C)OC1=O	957682770	ZUFZGISMBWQOMA-ZDUSSCGKSA-N	258.277	1.763	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CNC1C2CC3CC(C2)CC1C3	13523010	HKBSINOBYAPKIH-RWUOKQAASA-N	287.407	1.915	30	1	CDEF	
C=CCN1CCC2(CC1)NC(=O)c1ccccc1O2	1640492	XEXOGMOPZTVUDM-UHFFFAOYSA-N	258.321	1.787	30	1	CDEF	
Oc1ccc(F)cc1/C=N/CCN1CCOCC1	64474980	CFGQLGWPETVIDK-XNTDXEJSSA-N	252.289	1.282	30	1	CDEF	
CN(C)c1nc(C#N)nc(Oc2ccccc2)c1N	40914094	WKFIIXIVHPRPMI-UHFFFAOYSA-N	255.281	1.789	30	1	CDEF	
CC1=CC[C@@]2(C)C(=C(C)C(=O)[C@H](O)[C@@H]2C)[C@H](O)C1	40916207	STLDUPLKJSWMBL-RBDSIQFVSA-N	250.338	1.990	30	1	CDEF	
C[C@H]1CC[C@@H](O)C2=CC(=O)C([C@@H](C)C(=O)O)=C[C@@]21C	238757713	KKBMTZGYLVWKNU-FDJXCHFESA-N	264.321	1.940	30	1	CDEF	
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@]1(C)O[C@@H]1CCC(C)C	254130863	HEUGEMJVVOMBIB-DGXTUMSLSA-N	298.379	1.458	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@H](C)[C@@H](O)C[C@H]1O	205572538	JSWXGWYFIPTZSL-BKKKSXESSA-N	266.337	1.262	30	1	CDEF	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@@H]21	1672693	HQTCRHINASMQOA-BBMNEWJDSA-N	264.277	1.239	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@@H](O)CC(=O)[C@@]3(C)C[C@H]12	6038023	HSNYUOAAQCCKRP-UGKIOTTESA-N	264.321	1.470	30	1	CDEF	in-vitro
COc1cc(-c2ccccn2)nc(C=NO)c1[S@](C)=O	2356447367	PSADOHLLXYEDFL-FQEVSTJZSA-N	291.332	1.698	30	1	CDEF	
O=C1C=CC=C/C1=C\NNC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2	38167521	LJSZJOYPTHYFJC-ODGHMLBWSA-N	287.388	1.499	30	1	CDEF	
CC1=CC(=O)C=C(C)C12CC[C@@H]([C@@](C)(O)CO)C2	238774559	JWSOTJCYVRGQGC-OCCSQVGLSA-N	250.338	1.992	30	1	CDEF	
C=C1C(=O)O[C@H](C2=C(C)CCC2=O)[C@H]1C[C@@H](O)C(C)=O	14856605	AGPUNIXEACVAOS-SUHUHFCYSA-N	278.304	1.104	30	1	CDEF	
COCC#C[C@@]1(O)CCCC[C@@H]1CC(OC)OC	3596959	VYDZTCXVHTYSLR-OCCSQVGLSA-N	256.342	1.567	30	1	CDEF	
C=C1O[C@@H]2[C@H](C1=C)[C@H](O)CC(=C)[C@@H]1C[C@H](O)C(=C)[C@H]21	2356423135	OLSOYTHXHBNGLE-KLOLGFOXSA-N	260.333	1.945	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@H](O)[C@@](C)(O)[C@H]2C1	34219806	SVUDFAVZLCGQAU-MIBAYGRRSA-N	268.353	1.956	30	1	CDEF	biogenic,in-vitro
CCO[C@@H](C)CNC(=S)N/N=C/c1cccnc1	145344108	OTMRJWOZFMGMST-CNOAHFENSA-N	266.370	1.305	30	1	CDEF	
C/C=C\C(=O)C1=C(OC)O[C@](C)(/C=C\C=C/[C@H](C)O)C1=O	238787752	SDJFAZYNJXZUJT-IYKWXEGHSA-N	292.331	1.841	30	1	CDEF	
C#CCNC[C@@H](O)COc1ccc2ccccc2c1	96284205	WGDUXWMKODNMRH-OAHLLOKOSA-N	255.317	1.802	30	1	CDEF	
C[C@@H]1C[C@]23[C@@H]4CCCN2C[C@@H]2O[C@H]2[C@]13[C@H]1C[C@H]4OC1=O	257487914	MVITYUVPZPGMRM-YXNJQLDVSA-N	275.348	1.190	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(C)\C=C/[C@H]3O[C@]3(C)CC(=O)[C@@H]12	299837340	JVVVDINZOVVWHK-PHEPLZJRSA-N	260.289	1.717	30	1	CDEF	
CC1=CC(=O)C2=C(C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@@]12O	13325167	HRDKPHGABXKGQR-YJKIEOBBSA-N	262.305	1.535	30	1	CDEF	
C[C@H]1C(=O)O[C@H]2[C@H]3[C@@](C)(O)C=CC(=O)[C@@]3(C)CC[C@H]12	14498206	NGPDZEACIWDCKX-WFILCITHSA-N	264.321	1.470	30	1	CDEF	endogenous,in-man
COc1ccc(C(=O)NCCCCCC(=O)NO)cc1	13801951	ZSXRABTZDFXDGV-UHFFFAOYSA-N	280.324	1.491	30	1	CDEF	in-vivo
CC1=C[C@]2(CC1=O)[C@H](C)CC[C@H]([C@@](C)(O)CO)[C@H]2O	2356325660	PZQQLJULZVFLGI-VEESAYDSSA-N	268.353	1.042	30	1	CDEF	
C[C@@H]1[C@@H]2C(=O)C(C(C)(C)O)=C[C@@]23O[C@@]1(O)CC[C@H]3C	2356382744	MKHDBFQTIUPTFT-XXFFHVPGSA-N	266.337	1.406	30	1	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@@H]2C(C)=C(O)C[C@@H]12	2356347623	KJGYLZDPFMQEAP-UBIZHFCBSA-N	280.320	1.070	30	1	CDEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@@H](C2CCCCC2)C1	103181772	VPNJPXJEMWZQMF-HPUUJOOBSA-N	278.312	1.311	30	1	CDEF	
COc1cc(-c2n[nH]nc2C#N)cc(OC)c1OC	28876116	YSERCXMDLKSYIW-UHFFFAOYSA-N	260.253	1.369	30	1	CDEF	
C#CCN1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)OC	73166014	MTDSQUFNQXBRPP-OAHLLOKOSA-N	268.316	1.701	30	1	CDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)CC[C@H]1O	238740928	PPCUPSGMDOTIMV-CCCOFDIUSA-N	264.321	1.492	30	1	CDEF	
COC(=O)CC[C@H](N)c1nc2cc(Cl)nc(C#N)c2[nH]1	587259054	WKSUHFSGZKUGJZ-LURJTMIESA-N	293.714	1.436	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CNCc1ccc(F)cc1	13611663	NTIOVEPRZJLUHB-ZDUSSCGKSA-N	261.300	1.430	30	1	CDEF	
CC(C)C(=O)O/N=C1/CC2(CCN(C)CC2)O[C@H]1C	13741171	ULZABXOAZXMNSS-HTEPKEGRSA-N	268.357	1.815	30	1	CDEF	
C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	14498201	NGPDZEACIWDCKX-OYQLIFBLSA-N	264.321	1.470	30	1	CDEF	endogenous,in-man
CC(=O)O[C@]1(C)C[C@@H](O)CC(C)(C)C1=C=CC(=O)[C@@H](C)O	14815068	RVQJRQPZVURXGD-FLZMHHIMSA-N	296.363	1.521	30	1	CDEF	
CO[C@]1(C)CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@]23O[C@]2(C)[C@H](O)C[C@H]31	2356392166	QXNDKOLAXZTWBH-FRJQRNMGSA-N	296.363	1.272	30	1	CDEF	
CCC(=O)O[C@@]1(C)C(=O)C=C2C=C(C3CC3)OC=C2C1=O	8860651	HTXITPJNLDKYSV-INIZCTEOSA-N	288.299	1.985	30	3	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@](C)(O)CC[C@H]3O	2356462042	DGKQNKHPXPFURS-BQZXNBEASA-N	264.321	1.326	30	1	CDEF	
N#Cc1cc[n+](CCC[n+]2ccc(/C=N\O)cc2)cc1	40753041	WPHGDUMDVKMTPM-UHFFFAOYSA-O	268.320	1.032	30	1	CDEF	
CC#CC#CC#CC#C/C=C/[C@H](O)COC(=O)C(C)C	14772051	AIGTUEJVDCWWHS-DBTPVHCXSA-N	268.312	1.136	30	1	CDEF	
CC(=O)N1Cc2n[nH]c(NC(=O)c3ccc(C#N)cc3)c2C1	14949168	INFKSNNETMNNPG-UHFFFAOYSA-N	295.302	1.396	30	1	CDEF	
CC1=C2[C@H](O)[C@@H]([C@H](C)C(=O)N(C)C)CC[C@@]2(C)C=CC1=O	17189380	XFKCMNGWFYLFNW-UVGYSCORSA-N	291.391	1.943	30	1	CDEF	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C(C)[C@]2(O)CO	169667560	LCNLGDIKEKSTBP-DRPJVOAASA-N	296.363	1.225	30	1	CDEF	
C=C(C)C#CC1=C[C@H](O)C[C@@](O)(CC=C(C)C)[C@H]1O	2356433885	XUCFPGHFHVYLOU-JYJNAYRXSA-N	262.349	1.705	30	1	CDEF	
C[C@H]1C[C@@](C)(O)CC(=CCC2CC(=O)NC(=O)C2)C1=O	2356435238	WAXVPLDGZOMSHG-BJOHPYRUSA-N	279.336	1.106	30	1	CDEF	
CC(C)(O)C1=C[C@H]2[C@](C)(O)[C@H](O)CC[C@]2(C)CC1=O	33802417	XVPBALAUBFPRHA-GBOPCIDUSA-N	268.353	1.185	30	1	CDEF	
CN(C)c1ccc(C/C(=N\O)C(=O)NCCS)cc1	44091405	RCQDHDRLCNSWAD-NTCAYCPXSA-N	281.381	1.171	30	1	CDEF	
C=CCC1=C/C(=C\Nn2cnnc2)C=C(OCC)C1=O	13119819	JHYQDTDYPVOFJN-DHZHZOJOSA-N	272.308	1.711	30	3	CDEF	
CC(C)NC[C@@H](O)CO/N=C1\CCc2ccccc21	169326611	GVUXYEUKFGWBMH-BVFVFODLSA-N	262.353	1.712	30	1	CDEF	
CCCc1cn(C2=CC(=O)c3cccc(O)c3C2=O)nn1	1857613511	IPBUOKDPCQFHOC-UHFFFAOYSA-N	283.287	1.856	30	1	CDEF	
C#CC#CC#CC#CC=C[C@H](O)CCCCC(=O)O	2356332830	JZVMTJSCYGZJFS-HNNXBMFYSA-N	254.285	1.192	30	1	CDEF	
C=C[C@]1(O)C[C@H](O)[C@]2(C(=O)OC)[C@H](C)CC[C@]2(C)[C@H]1C	2356613718	WAYHXKJRUQBYON-DHUIQQBUSA-N	282.380	1.900	30	1	CDEF	
CC#CC#CC#CC#CC=C[C@@H](O)COC(=O)C(C)C	2356666480	AIGTUEJVDCWWHS-MRXNPFEDSA-N	268.312	1.136	30	1	CDEF	
C=C1[C@H](O)CC2=C(C)[C@H](O)C[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	2356765701	JPRXRHHDTFIRPL-AZHSHGDHSA-N	264.321	1.182	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(CC[C@H](C)O3)[C@H](O)C[C@H]12	32298826	ZHGHWBHFNAIEDW-YBVYYMMESA-N	266.337	1.813	30	1	CDEF	biogenic,in-vitro
CC(=O)N(O)CC[C@@H](c1ccccc1C)P(=O)(O)O	72108991	VPALEPWTPWJDOV-LBPRGKRZSA-N	287.252	1.842	30	1	CDEF	
CCOC(=O)c1ccc(C#C[C@@]2(O)CN3CCC2CC3)cc1	40823049	MDVVVQXRYFFKIA-GOSISDBHSA-N	299.370	1.672	30	1	CDEF	
C/C=C(\Cl)[C@@]12O[C@]1(Cl)C(=O)C=C(OC)[C@H]2O	238771136	REDDCMGYPGBKPN-XHIPISRXSA-N	265.092	1.307	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@](C)(/C=C/C(=O)CC)C(=O)C[C@@H]12	473135822	LKMWPBCGKFOMNX-AZTBIJSFSA-N	262.305	1.989	30	1	CDEF	
O=C[C@@H](c1ccncc1)[C@@H]1NCCc2c(C(=O)O)cccc21	963131828	OPUIIGBFHITTGP-JKSUJKDBSA-N	296.326	1.949	30	1	CDEF	
CCCCCCCCCN[C@@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169335297	GBIFJVNCSQWCOB-OXGONZEZSA-N	287.444	1.818	30	1	CDEF	
C#CCN(C)CCc1nnn(-c2ccccc2)c1CC	1857600648	AAJPMPHDJZLUEE-UHFFFAOYSA-N	268.364	1.937	30	1	CDEF	
CC1=C[C@@]2(CC1=O)[C@@H](O)[C@@H](C(C)C)[C@@H](O)C[C@H]2C	2356326449	XBWCLRXIMHVQNH-GCPZOVCVSA-N	252.354	1.926	30	1	CDEF	
C/N=C(C)\N=C(/Nc1ccccc1)N1CCOCC1	3943953	PGYNZCYQJCBTCX-UHFFFAOYSA-N	260.341	1.835	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H]2[C@H]1OCCN2C=O	27524047	AXIWCPZLYCFPNG-ZIAGYGMSSA-N	272.304	1.628	30	1	CDEF	
C=CCOc1ccc(OC[C@H](O)CNC(C)C)cc1	28331364	FTJSDHRLVNMSLN-CYBMUJFWSA-N	265.353	1.989	30	1	CDEF	
C=C1C[C@@H](O)CC(C)(C)[C@@]1(O)C=CC(O)=CC(=O)O	2356695328	CMQXSJBHSZDILZ-BXUZGUMPSA-N	268.309	1.537	30	1	CDEF	
C#Cc1cc(C(=O)O)c2cnn(Cc3ccncc3)c2n1	95582247	RNAYNUKNJTURKI-UHFFFAOYSA-N	278.271	1.554	30	1	CDEF	
C=C1CC[C@@H]2[C@@H](/C=C(/C)[C@@H](O)C[C@H]1O)OC(=O)[C@@H]2C	143813837	LLPYDSMSNNUQCD-LGNCTGPJSA-N	266.337	1.572	30	1	CDEF	
N#Cc1nc(Cl)cc2nc(CC3CC(N)C3)[nH]c12	587254993	BEKFEZYTVFZIRK-UHFFFAOYSA-N	261.716	1.763	30	1	CDEF	
CC(=O)/N=C1\SCCN1C[C@H](O)c1cccc(C)c1	169314209	JHDOJIBKGRRBMR-YCPJBFQXSA-N	278.377	1.980	30	1	CDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)NCCCc1ccccc1	13777237	XKYMHQLYNCGEBF-CQSZACIVSA-N	292.379	1.903	30	1	CDEF	
O=C(C[n+]1cccc(Cl)c1)c1ccc(O)c(O)c1	1689513	IMHVLRRUUUEUJH-UHFFFAOYSA-O	264.688	1.922	30	1	CDEF	
CC(C=CC1=C(C)C(=O)C[C@@H](O)[C@@]1(C)CO)=CCO	2356322712	AEQVVRDSWRRNKU-CABCVRRESA-N	266.337	1.130	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)/C=C(\C)CCC1=O	28460987	VHFDUPDINCLGLT-PMDFWAKSSA-N	262.305	1.701	30	1	CDEF	biogenic
C=C[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O	2356705120	WBUJALCHSNKAMZ-XNDJQWLSSA-N	272.341	1.236	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H](O)C(=C)C[C@H](O)[C@H]12	2356748047	PPCUPSGMDOTIMV-RQJABVFESA-N	264.321	1.492	30	1	CDEF	
N#Cc1ccc(-c2ccccc2C[S@](=O)CC(N)=O)cc1	73296930	MSMSRCOQSFJWBN-OAQYLSRUSA-N	298.367	1.959	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)[C@H](O)[C@@]3(C)CC[C@@H]12	2356357406	QUADCEAWAPLLMB-QFMNFBAOSA-N	280.364	1.652	30	1	CDEF	
CC1=CC(=O)C2=C(C)[C@H](O)C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	2356364200	QEMGOWKJIRKKRI-MFQOGHRISA-N	262.305	1.390	30	1	CDEF	
Cn1cc[n+](COCCCc2ccccc2)c1/C=N/O	29220747	SYVBUHCFIUTJIU-UHFFFAOYSA-O	274.344	1.728	30	1	CDEF	
CC[C@](C)(C(=O)CCO)C1=CC(=O)[C@H](C)[C@@H](C)O1	2356721989	VLRFDSXMCYGPAS-GPCCPHFNSA-N	254.326	1.862	30	1	CDEF	
C[C@@H]1[C@H](O)C[C@@]2(O)CC3=C(CC(C)(C)C3=O)[C@]12C	2356740490	MQUPOEIKDGBILH-SIFXNXACSA-N	250.338	1.824	30	1	CDEF	
COc1ccc2c(c1O)[C@@]13C=CC(=O)C[C@H]1N(CC3)C2	38295053	JWLDGQVIEATVQI-CZUORRHYSA-N	271.316	1.756	30	1	CDEF	
COc1cc(O)c2c(c1)C1=CC(=O)C(=O)C[C@]1(C)OC2=O	136477393	QNVQISDSJRZUGL-HNNXBMFYSA-N	288.255	1.255	30	1	CDEF	
CN(C)c1ccc(-c2nc(N)nc(O)c2C#N)cc1	43069953	DOQZRKHDXJKSKO-UHFFFAOYSA-N	255.281	1.369	30	1	CDEF	
CC(C)C/N=C(/NC#N)NC[C@@H]1CC[C@H](c2cnc[nH]2)C1	653905733	HMNHLBCXNSUALM-OLZOCXBDSA-N	288.399	1.966	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2C3=CC(=O)C[C@@H](O)[C@]3(C)CC[C@@H]12	1857551266	VPRQMRXRWUYDQB-IXPLJYKUSA-N	250.294	1.224	30	1	CDEF	
N#C[C@H](C(N)=O)[C@H](SCCO)c1ccsc1	1772592269	DMERAZNYLSTHIG-DTWKUNHWSA-N	256.352	1.140	30	1	CDEF	
C=CCO[C@]1(CC=C)C(=O)C(=O)O[C@@H]1[C@H]1COC(C)(C)O1	5539006	NDVPZBSZQZALOE-IXPVHAAZSA-N	296.319	1.150	30	1	CDEF	
C/C(=N/Nc1ccc2nncn2n1)c1ccccn1	13142257	NPSXXNUFHOMKDH-DHDCSXOGSA-N	253.269	1.355	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)/C=C(/C)CCC1=O	13585329	VHFDUPDINCLGLT-DSJGJMTKSA-N	262.305	1.701	30	1	CDEF	
CCC1([C@@H](N)C(=O)N2[C@@H](C#N)C[C@H]3C[C@H]32)CCCC1	169359780	GUYQTMZLQWXYGS-LOWDOPEQSA-N	261.369	1.797	30	1	CDEF	
N#CCCN1CCC[C@@]12CCN(c1ncnc3[nH]ccc13)C2	169698994	YUVAVYDWVOPQLT-INIZCTEOSA-N	296.378	1.916	30	1	CDEF	
CCCCNC(=O)[C@H]1C(=O)N(O)C(=O)c2ccccc21	204598303	QQULFDYXVFUAMK-NSHDSACASA-N	276.292	1.058	30	1	CDEF	
C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccccc2)C1=O	13491922	GDUSADXUOJTTQS-YGRLFVJLSA-N	262.309	1.071	30	1	CDEF	
C[C@H]1CC[C@]2(O)O[C@@]13C=C(C(C)(C)O)C(=O)[C@H]3[C@H]2C	2356382743	MKHDBFQTIUPTFT-NSUVZTHMSA-N	266.337	1.406	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1[C@H](O)C=C(C)[C@]12O	2356463431	ZIIYRANJNODLOF-CVMIBZJCSA-N	262.305	1.246	30	1	CDEF	
C=C[C@@H]1C[C@@](C)(CO)CC1=C1COC(=O)C[C@@H]1CO	2356530570	FVQADAKUHKIXTP-UEKVPHQBSA-N	266.337	1.433	30	1	CDEF	
CC=CC=C[C@@H]1CC2=CC(=O)[C@@](C)(O)[C@@H](O)C2=CO1	2356822201	FTBCHLDHGULHKT-BYCMXARLSA-N	262.305	1.413	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	238757403	CCOGMNXJHQYPKW-LKLBULIISA-N	266.337	1.262	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)CC=C(C)[C@H]3[C@@H](O)[C@H]12	238763440	HPZSJCMRNTUWNN-BIGJJFBESA-N	262.305	1.102	30	1	CDEF	
C=C1C(=O)CC/C(C)=C/[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@H]1O	238752214	TWDWHZLPWNJPES-PKLMNMNJSA-N	264.321	1.781	30	1	CDEF	
CC1=CC(=O)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C	587392730	CHRRVZPHMHWTMG-INIZCTEOSA-N	286.331	1.700	30	1	CDEF	
N#Cc1nc2nc(COc3ccc(F)cc3)[nH]c2nc1C#N	587168397	HZAYIFPWNNNSBX-UHFFFAOYSA-N	294.249	1.814	30	1	CDEF	
CCC/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1	13806507	ODWPFJVMWCDAIW-MZGHLJKDSA-N	269.304	1.257	30	1	CDEF	
C[C@H]1S/C(=N/c2nnc(-c3ccccc3)o2)NC1=O	6487770	OQZPIHYCHYGSJS-SSDOTTSWSA-N	274.305	1.976	30	1	CDEF	
C=C1[C@@H](C)CC[C@]2(C)C3=C(C(=O)O[C@H]3O)[C@H](O)C[C@@H]12	59778471	RKXFCMNFPWEQDW-AKHPIHOKSA-N	264.321	1.531	30	1	CDEF	
N#C[C@@H]1[C@H](O)[C@H](O)c2ccccc2N1C(=O)c1ccccc1	2356712043	MLECIHPSKWCZFV-OAGGEKHMSA-N	294.310	1.633	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)/C(C)=C/CC[C@@]1(C)O[C@H]21	31861920	RZUCCKARTVHQBW-AMTRQYNDSA-N	264.321	1.733	30	1	CDEF	
C/C(=N\NC(=S)NCCCC(=O)O)c1ccccc1	40393126	INKMYQRQZSGQCV-XNTDXEJSSA-N	279.365	1.740	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H](O)[C@]3(C)CC[C@@H]12	5766683	QPXLDBMZJNDASA-PWXJCGIASA-N	262.305	1.535	30	1	CDEF	biogenic,in-vitro
O=C(Nc1ccccc1)[C@@H]1C(=O)N(O)C(=O)c2ccccc21	103138308	PBNNBNYYIVAWGT-CYBMUJFWSA-N	296.282	1.781	30	1	CDEF	
O=C(CCC1=CCCN(CCc2ccccc2)C1=O)NO	36338669	PMJZRLCAKPWBMS-UHFFFAOYSA-N	288.347	1.673	30	1	CDEF	
C=C1C(=O)O[C@H](C2=C(C)[C@H](OC)CC2=O)[C@H]1CCC(C)=O	95913570	YMBVLYVGHGDKHO-LNSITVRQSA-N	292.331	1.758	30	1	CDEF	biogenic,in-vitro
C=C1CCC[C@H](CO)C(=O)C[C@@H]2[C@H]1C[C@@]2(C)CO	238779984	YFBXOWRALDUHFB-COMQUAJESA-N	252.354	1.929	30	1	CDEF	
N#Cc1cc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)ccc1N	587249995	QUYUSTIDZDVXIO-UHFFFAOYSA-N	285.698	1.491	30	1	CDEF	
COC(=O)C[C@@H]1C(=O)C=CN(Cc2ccc(C)o2)C1=O	957728377	YVGQAXBNCPNKRW-LLVKDONJSA-N	277.276	1.192	30	1	CDEF	
C1C[C@H]2O[C@@H]2C[C@H]1C1OCC2(CC[C@H]3O[C@H]3C2)CO1	100049429	QHOMCUUGNPEUCT-BRXHARCLSA-N	266.337	1.865	30	1	CDEF	
O=S1(=O)C=C(S[C@H](O)[C@@H](O)S)c2ccccc21	1857654081	ANBMJCJTPBBGIB-UWVGGRQHSA-N	290.387	1.072	30	1	CDEF	
COc1ccc2c(c1)/C(=N/N)c1nc3ccccc3c(=O)n1-2	1772605255	OAPIJARRVVFLQS-RGEXLXHISA-N	292.298	1.419	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N	13525695	QCZGUQGVICOTKX-ZDUSSCGKSA-N	273.336	1.471	30	1	CDEF	
C=C1[C@]2(C(=O)O[C@H]3O[C@H]32)[C@H]2O[C@H]3C[C@]1(C)[C@]2(C)[C@@H]3C	14657536	JNSDJGLTPXXHGA-OKWBPOQKSA-N	262.305	1.644	30	1	CDEF	
CC#CC#C/C=C1\C=C[C@]2(C[C@@H](OC(C)=O)CO2)O1	15274190	DHCRCTPXDITURB-PHIGAYBXSA-N	258.273	1.532	30	1	CDEF	
CCN1CCN(c2nc3ccccc3nc2C#N)CC1	13832921	JZAQWBVIDDUCQL-UHFFFAOYSA-N	267.336	1.643	30	1	CDEF	
C[C@@H]1CC[C@H](C(C)(C)O)[C@@H](O)[C@@]12C=C(CO)C(=O)C2	2356323818	DZQIOSMQTJACNO-VDYMJLGFSA-N	268.353	1.042	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC/C(C)=C/[C@@H](O)[C@@H]12	100780880	YMNZWKHEJQGPIA-ALVZOXCWSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
CN1CCN(CC/N=C(\N)c2ccc3[nH]ccc3c2)CC1	28460729	QPYGJUIACDVUPO-UHFFFAOYSA-N	285.395	1.121	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)[C@H](O)C[C@@H]12	2356545316	QKQGXZIVYKJKBQ-BFHYXJOUSA-N	264.321	1.494	30	1	CDEF	
COc1cc(O)cc(CC2=CC(=O)C[C@@H](O)O2)c1	2356574616	GQULPLSVOGNTLA-ZDUSSCGKSA-N	250.250	1.135	30	1	CDEF	
N#C[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2C[C@@H]3C=C[C@@]21O3	36386581	ULKNHTUXGNRTJP-KNCOVGOOSA-N	266.300	1.635	30	1	CDEF	
CC[C@H](C)C(=O)[C@H]1C(OC)=C(C)C(=O)[C@]1(OC)C(C)=O	86003572	MZTWYWVCDNKYDG-CYBUAMNDSA-N	282.336	1.695	30	1	CDEF	
CC1=CC[C@@]23O[C@]2(C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]13	238773680	NBEKTSRQPIJPOV-HWLKTZOTSA-N	264.321	1.423	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@@]3(C)CC[C@H]12	257574117	VRHFGDDYTIJYIX-RXHHHXIQSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC/C=C(\C)CC(=O)[C@H]12	299844287	IGDZAGDUPNOYHK-IEYJTSRQSA-N	262.305	1.941	30	1	CDEF	
COC(=O)CC[C@H](N)c1nc2cc(C#N)c(C#N)cc2[nH]1	587258871	FHOLRPPMDCPBOV-JTQLQIEISA-N	283.291	1.259	30	1	CDEF	
COc1ccc([S@@](=O)C/C=C/C=C/C(=O)NO)cc1	13679876	BHWJJQKFCHXYLD-VXIXDGFGSA-N	281.333	1.421	30	1	CDEF	
CCc1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F	13864223	QQDGVOCPOVILRK-NEPJUHHUSA-N	277.343	1.928	30	1	CDEF	
O=[S@]1NC(COc2ccc3ccccc3c2)=NO1	12116	KZUSVFNZALRYSZ-SFHVURJKSA-N	262.290	1.731	30	1	CDEF	
CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@@H]2O[C@@H]12	2356429548	ZDCLDOZKWHHBMR-ARLBYUKCSA-N	288.299	1.133	30	1	CDEF	
CC1=C2C[C@]3(C)[C@H](C)[C@H](O)C[C@@H]4O[C@]43C[C@@H]2OC1=O	2356533916	DTFLWGYQSOHSGD-ABTGFDDVSA-N	264.321	1.567	30	1	CDEF	
CC1=CC[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@]4(CO4)[C@@H]3[C@@H](O)[C@@]12C	2356690841	MTMUBVNPPBHFNU-BHYLEKDZSA-N	278.348	1.670	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)O[C@@H]3C[C@H](O)[C@@]3(C)O[C@@H]3C[C@H]12	66104183	CFCZKBUBOFFSDG-GQBBDEPQSA-N	282.336	1.024	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC(=O)/C(C)=C/[C@H](O)[C@H]12	238739348	PLSWZURZSMWKSD-LHNZTTICSA-N	262.305	1.701	30	1	CDEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(O)cc1O)C2=O	98208298	IANCBPDHSPOPRZ-MLPAPPSSSA-N	297.266	1.813	30	1	CDEF	in-vitro
COc1ccccc1C#Cc1nc2c(s1)C(=O)NCC2	96272988	SDVOZACPIDOGAV-UHFFFAOYSA-N	284.340	1.837	30	1	CDEF	
COc1ccc(-c2nc(C)c(C(=O)O)n2OC)cc1C#N	473153433	BMHHUGZCOKEQNP-UHFFFAOYSA-N	287.275	1.495	30	1	CDEF	
N#Cc1ccccc1CSc1nc2c(O)nc(=N)[nH]c2[nH]1	584905314	UBLPQTIVHIXXSM-UHFFFAOYSA-N	298.331	1.635	30	1	CDEF	in-vitro
N#Cc1ncc(-c2nc3cc4c(cc3[nH]2)OCC(=O)N4)s1	587022383	QFYAMLAHXQLGHR-UHFFFAOYSA-N	297.299	1.889	30	1	CDEF	
N#Cc1cc2nc([C@H](O)C3CCOCC3)[nH]c2cc1C#N	586912620	DWFPVZLGGGRLKK-CQSZACIVSA-N	282.303	1.766	30	1	CDEF	
C[C@H]1C(O)=CC2=C(C(=O)c3c(O)cccc3C2=O)[C@@H]1O	14688602	BPXJSOVSICVAJD-DAZKTRTLSA-N	272.256	1.520	30	1	CDEF	
CC[C@H](C)C(=O)C1=C(OC)[C@@](C)(O)C(=O)C(C)=C1OC	14884502	XAKJHYHFOWVGDO-AYVTZFPOSA-N	282.336	1.756	30	1	CDEF	
C[C@H]1C(=O)O[C@H]2[C@H]3[C@@](C)(O)C=CC(=O)[C@]3(C)CC[C@H]12	518435	NGPDZEACIWDCKX-DVVRBGAWSA-N	264.321	1.470	30	1	CDEF	in-man
CCOC(=O)N1CCC[C@@H]1C#CCN1CCCC1	3777974	FLPGAXDSEYDOAA-ZDUSSCGKSA-N	250.342	1.707	30	1	CDEF	
COC1=CC(=O)c2c(O)/c(=C\O)c(/C=C(/C)O)cc2=C1	105572692	KCYRNVIJRZGEBN-JZSVSSEVSA-N	274.272	1.114	30	1	CDEF	
C[C@]1(C=O)C(=O)CC[C@]2(C)[C@@H]3CC(=O)O[C@@H]3CC[C@@H]12	105482577	HCWZQNNOOOZJLI-KAILVDNBSA-N	264.321	1.903	30	1	CDEF	
CC(=O)CC[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@@H]1C(=O)C=C[C@@]1(C)O	2356375654	GYUDBKZPWJSHBH-WXDRJKLISA-N	280.320	1.039	30	1	CDEF	
O=C(CCCCC[C@@H](O)C(=O)Nc1ccccc1)NO	28956670	ZJKUBOBFXFZYHR-GFCCVEGCSA-N	280.324	1.442	30	1	CDEF	in-vivo
C[C@]1(O)CC(N2CCCC2)=C(N2CCCC2)C1=O	116832354	AQQYFYYRFLYWIQ-AWEZNQCLSA-N	250.342	1.113	30	1	CDEF	in-vitro
CCNC(=O)[C@]1(C)CCN(Cc2ccc(C#N)cc2)C1	61907179	KLORLGVVYIDKMU-MRXNPFEDSA-N	271.364	1.906	30	3	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C=CC3=C[C@@H](OC3=O)[C@@H]12	2356570330	DRUYMRSAKYIRAE-LEQHPZHVSA-N	274.272	1.053	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C=C(C)CCC1=O)OC(=O)[C@@H]2C	2356673283	FIUDTZHBGKDMPY-VZZFWQQMSA-N	264.321	1.781	30	1	CDEF	
CC(C)CN/C(=N\C#N)NCCCCCc1c[nH]cn1	49049615	JQYATVSJQKEDGB-UHFFFAOYSA-N	276.388	1.795	30	1	CDEF	
Cc1ccc(C(=O)NOCCCCCC(=O)NO)cc1	95598210	KSELTWUCOQECFS-UHFFFAOYSA-N	280.324	1.722	30	1	CDEF	
C=CCc1cccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c12	587970830	NLRGLGBTWDADKI-QWRGUYRKSA-N	286.287	1.790	30	1	CDEF	
N#Cc1ccc(OCc2nc3c(N)ncnc3[nH]2)cc1	587190110	HZRNIGKENRBBAE-UHFFFAOYSA-N	266.264	1.386	30	1	CDEF	
C=C1C=CS(=O)(=O)N([C@H](CC(C)C)C(=O)OC)C1	13830749	PPSCGSAMVKTYBB-LLVKDONJSA-N	273.354	1.289	30	1	CDEF	
CC1(C)Oc2cc(C#N)sc2[C@@H](N2CCCC2=O)[C@@H]1O	3791500	ULFGDQDWOJBMLY-YPMHNXCESA-N	292.360	1.815	30	1	CDEF	
CC1=C2C(=CO[C@H](C)[C@H]2C)C(=O)C(=C(O)O)C1=O	101240841	JLWQFKMKUKQXMW-IYSWYEEDSA-N	250.250	1.721	30	3	CDEF	in-vitro
N#CCCCOc1cccc(/C(O)=C/C(=O)C(=O)O)c1	100983581	YCGRFFPPEOAEAU-XFXZXTDPSA-N	275.260	1.922	30	1	CDEF	
C=C1C(=O)OC[C@@H]1C[C@@H]1O[C@]1(C)C[C@@H]1C[C@H](C)C(=O)O1	2356784207	NPCAFXIZNMRXDO-MMUDCKCXSA-N	280.320	1.605	30	1	CDEF	
CCCCC#CC(=O)[C@H](CO)NC(=O)OC(C)(C)C	40430117	NQOWPBGKCRRCKH-NSHDSACASA-N	269.341	1.635	30	1	CDEF	
CO/N=C1/[C@H]2N(CC[C@]23CCCC3(C)C)C[C@H]1O	85889691	XKFYWOVDSMQALI-SUUHTCBWSA-N	252.358	1.634	30	1	CDEF	
COC1=CC(=O)C[C@@]2(CCc3cccc(O)c32)C1=O	1772608674	VAMHEQWFNJSLHD-OAHLLOKOSA-N	258.273	1.648	30	1	CDEF	
CC(=O)/C([N+]#N)=C(\O)OCCO/C(O)=C(/[N+]#N)C(C)=O	5601670	FWXLBCRSFSGVJA-UHFFFAOYSA-P	284.228	1.358	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@@H]1C(=O)C=C1CO[C@H](O)[C@]12O	2356334409	FYRPLGHPNVTMAH-AYRXBEOTSA-N	266.337	1.408	30	1	CDEF	
C[C@@H](CC=O)Nc1nn2c(=O)c3ccccc3nc2s1	6487069	GBRQTLLEKUOFPZ-QMMMGPOBSA-N	288.332	1.694	30	1	CDEF	
C/C(O)=C1/C(=O)N[C@H](C/C=C/c2ccccc2)C1=O	103198228	PQSWIXUQAVBFIE-PIWULUOWSA-N	257.289	1.989	30	1	CDEF	
CC(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1	28225851	UZSOOYLCJJFIOL-MZGHLJKDSA-N	269.304	1.255	30	1	CDEF	
C=C1[C@H](CO)[C@H]2[C@@H](C(C)(C)O)CC[C@@]1(C)[C@@H]2CO	2356657993	ANWYATHSGKVXRD-DKBOKBLXSA-N	254.370	1.577	30	1	CDEF	
C=C[C@H](O)c1ccc2c(c1CO)O[C@H](C(C)(C)O)C2	2356821295	FZDUUBNBZKNAFZ-STQMWFEESA-N	264.321	1.473	30	1	CDEF	
CC[C@]1(NC(=O)C=C(C)CCO)OC(C)=CC1=O	2356851017	QDAPKWVTWSEXCT-ZDUSSCGKSA-N	253.298	1.041	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2CC(=O)C[C@@H]12	72108629	OFCPFJBHYYGYRX-ZNNZHFKNSA-N	250.294	1.080	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]([C@@H](O)CC(C)=O)CC[C@H]12	238759585	ZZURGMOHXZITJV-YPCYXAEESA-N	266.337	1.860	30	1	CDEF	
CC1(C)C(=O)c2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O	13832175	GCAOSSJTNGLAQZ-ZBFHGGJFSA-N	298.342	1.805	30	1	CDEF	
CC1=CO[C@]2(Oc3cc(O)c(=O)cc(C)c3C[C@H]2C)C1=O	14585667	QVKZINLSZSENCW-QLJPJBMISA-N	288.299	1.831	30	1	CDEF	
C=C(C)Cn1c(O)cs/c1=N/N=c1\scc(O)n1C	169693531	GIBVKNSMYATPDW-PJABCKPXSA-N	298.393	1.354	30	1	CDEF	
O=C(NO)c1cnc(NC2(c3ccco3)CC2)nc1	166683259	XNOWARJDIIEKKS-UHFFFAOYSA-N	260.253	1.290	30	1	CDEF	
CC#CC#CC=C1O[C@@]2(CCCO2)C[C@H]1OC(C)=O	2356419949	KJCLIZWIRSAGDL-CABCVRRESA-N	260.289	1.756	30	1	CDEF	
CC#CC#CC#CC#CC=C[C@H](CO)OC(C)(C)C	2356691863	ZLSVDVPVDVZXQC-MRXNPFEDSA-N	254.329	1.752	30	1	CDEF	
Cc1cc(-c2nnc(S)n2/N=C\c2ccco2)[nH]n1	15987711	FTQZEEUTJZZQNF-SDQBBNPISA-N	274.309	1.741	30	1	CDEF	
COc1cc2ccccc2cc1CC1=NO[S@@](=O)N1	34347640	DQEGBYIXHLYGMW-IBGZPJMESA-N	276.317	1.903	30	1	CDEF	
C=CC(CC)(CC)[C@@H](N)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21	28466685	FBNJTCGTBDCXNZ-VOAKCMCISA-N	261.369	1.819	30	1	CDEF	
CC1=CC(=O)C2=C(C1=O)[C@]1(CC[C@@H]2C)OC(=O)C=CC1=O	2356789501	DJNVPRJKLGLZFA-ZKANADHPSA-N	286.283	1.232	30	1	CDEF	
CCCCCCCC(O)=C1C(=O)[C@@H]2C[C@H](O)CN2C1=O	2356819591	FDANLUXVNFWMSL-QWRGUYRKSA-N	281.352	1.704	30	1	CDEF	
Brc1cccc(/C=N\Nc2nnn[nH]2)c1	33922142	BBARPVLVHBRUQU-YHYXMXQVSA-N	267.090	1.408	30	1	CDEF	
C=C1C(=O)O[C@H]2CC(=C)[C@H](O)CC/C(C)=C/[C@H](O)[C@H]12	238773617	KNEQPJSDSYNUHP-AKTZQZGISA-N	264.321	1.492	30	1	CDEF	
CC(C)[C@@H]1CC[C@]2(C)[C@@H]([C@H]1O)[C@]1(CC[C@H]2O)CO1	95911304	JYYJNCXCPHTXID-DEPYFDJDSA-N	254.370	1.960	30	1	CDEF	biogenic,in-vitro
COc1cc(N/N=C(\C(C)=O)C(=O)O)cc(OC)c1OC	1857554378	ZXEPBOVZSQZKEI-RVDMUPIBSA-N	296.279	1.154	30	1	CDEF	
O=C1C=CC2(C=C1)OCCC(=O)N2c1ccccc1	1857588367	JYPKMQVYZABPMG-UHFFFAOYSA-N	255.273	1.831	30	1	CDEF	
N=C/N=C/C(=S)O[C@@H]1C(=O)N2CCC[C@@]23CCCC[C@@H]13	5843758	YYPRZTMOWBWZIK-LEZOKBPXSA-N	293.392	1.942	30	1	CDEF	
CCCN/C(O)=N/S(=O)(=O)c1cccc(C)c1	3617079	AEQJHMRWXRUFMH-UHFFFAOYSA-N	256.327	1.597	30	1	CDEF	
CC(=O)OC12C[C@H]3C[C@@H](CC(CC(=O)NO)(C3)C1)C2	101666249	XLTKJEDCQYCZPC-BCVKRFQSSA-N	267.325	1.784	30	1	CDEF	
C#CC=CC[C@@H]1O[C@H]2C[C@H]1O[C@H](CC)[C@H](O)C[C@@H]2O	2356379447	UVRUJKKJLZZAJL-BYGOPZEFSA-N	266.337	1.013	30	1	CDEF	
CC1=CC(=O)[C@H]2[C@H](C=O)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238770008	QLRPWTNTDHAWJM-PXPCFYJTSA-N	262.305	1.534	30	1	CDEF	
COC1=CC(=O)C[C@H]2CC(=O)c3cccc(O)c3[C@@]12O	1772648066	FFKWJFSRLHSMOY-AYVTZFPOSA-N	274.272	1.286	30	1	CDEF	
Cc1c(O)c2c(n1C)C(=O)C=C(N1[C@H](C)[C@H]1C)C2=O	13557513	SIIXMZZJXJSJMU-RNFRBKRXSA-N	260.293	1.395	30	1	CDEF	
C#CCN1C(=O)C[C@@H]2C(=C(N)Oc3cc(C)ccc32)C1=O	206391057	WBMNLMYJBZFNDQ-NSHDSACASA-N	282.299	1.033	30	3	CDEF	
CC1=CC(=O)[C@H](O)[C@@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@H]12	153503038	PUPNTYBHFLLOBZ-PBOSXPJTSA-N	262.305	1.535	30	1	CDEF	
C[C@]12Cc3occ(CO)c3[C@@]3(C)C=C(CC[C@H]1O2)C(=O)O3	2356416581	YSNWRSNYVWUHBG-UHOFOFEASA-N	290.315	1.964	30	1	CDEF	
CCO/C(O)=C1\CN2C[C@H](CC[C@@H]2CN(C)C)C1=O	100952474	ONWKWAMFSRFAOY-FLCMVLHFSA-N	268.357	1.017	30	1	CDEF	
Cc1cc(C)c2c(n1)N=N/C2=N\NN1CCOCC1	100613306	GBOZWDJBYPHHPA-VBKFSLOCSA-N	260.301	1.294	30	3	CDEF	
CCOC(=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26580271	SHIQGSQNHQOUPD-STQMWFEESA-N	290.319	1.877	30	1	CDEF	
COc1ccc(F)cc1-c1cc(N)c(C(=O)N=C(N)N)o1	28822444	XJBGDNNCKPLQKC-UHFFFAOYSA-N	292.270	1.090	30	1	CDEF	
C[C@@H](C#Cc1ccccc1)COC[n+]1ccn(C)c1/C=N/O	27558367	FKZIQVMDSZCAOB-HNNXBMFYSA-O	298.366	1.783	30	1	CDEF	
C[C@@H]1CN1C1=CC(=O)c2c(cc3n2C[C@@H]2C[C@H]32)C1=O	27303780	DVFNHCFGOPBJTK-DSPKUZOVSA-N	254.289	1.572	30	1	CDEF	
COc1ccc2c(c1)C[C@H](C(=O)O)N2C(=O)[C@H](C)CS	28259802	AGQFANADMDZKAK-PRHODGIISA-N	295.360	1.603	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1C[C@H](O)/C(C)=C/CC[C@]1(C)O[C@H]21	195524614	RZUCCKARTVHQBW-ULYGVYJPSA-N	264.321	1.733	30	1	CDEF	
C=C1OC(=O)c2c(OC)cc(OC)cc2[C@@]1(C)O	238789652	XQFDPQLLQBQOQH-ZDUSSCGKSA-N	250.250	1.595	30	1	CDEF	
O=C(/C=C/c1cccn(CCCc2cccnc2)c1=O)NO	144001491	RBGGKILQRAZHGC-BQYQJAHWSA-N	299.330	1.395	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)C(=O)C[C@@H]12	238746897	WYCIPDZFDDAEAC-JWZAGAIZSA-N	260.289	1.166	30	1	CDEF	biogenic
N#Cc1cc(-c2nc3c(O)nc(O)nc3[nH]2)ccc1O	587189131	YQCHWCIIBXZLNV-UHFFFAOYSA-N	269.220	1.008	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@]21C	14500885	GEUJJEYGSRWXPC-JIMHZFRISA-N	264.321	1.614	30	1	CDEF	
COc1cc(Br)cc(/C=N/CCO)c1O	169699746	OPZVGOXKSBKGRR-WUXMJOGZSA-N	274.114	1.575	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@]1(CCC(=O)O1)[C@@]2(C)O	206166070	IRPFOXRBPHCCTG-DYDIJXKYSA-N	280.320	1.341	30	1	CDEF	biogenic
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]1C(=O)C=C(C)[C@]2(O)CO	2356414513	LCNLGDIKEKSTBP-LCGIIJARSA-N	296.363	1.225	30	1	CDEF	
CC(C)[C@H]1Cc2c(c(S)n(C)c(=N)c2C#N)CO1	6499147	JRNAXVFWHUVEKN-LLVKDONJSA-N	263.366	1.762	30	1	CDEF	
O=C(CC1=COCCC1=O)OCCc1ccc(O)cc1	2356719480	ZIHWUGRJXVUWBU-UHFFFAOYSA-N	276.288	1.741	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3C[C@@H](O)[C@](C)([C@]34CO4)[C@]2(C)[C@H](O)C1	85849337	HSKDIWXLQLBLPQ-KSSRBEKFSA-N	266.337	1.011	30	1	CDEF	in-man
C=C(C(=O)OC)[C@H](CCCC[C@@H](C)O)C(=O)OC	198494717	MPRVRWZQWWHTAB-KOLCDFICSA-N	258.314	1.446	30	1	CDEF	
C=C1CC[C@H]2[C@@H]([C@@H]3[C@H]1[C@@H](O)[C@@H](O)[C@@]3(C)O)C2(C)C	238754516	HDNOGLBKXFLZDN-GDNADFPMSA-N	252.354	1.327	30	1	CDEF	
N#Cc1nc2nc(-c3cncc(F)c3)[nH]c2nc1C#N	587177347	WUGDPXKUJLKVAL-UHFFFAOYSA-N	265.211	1.297	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(COC=CC1=O)[C@@H](C2)C3=O	587455158	JYPSOJNARRNSLV-ZUZCIYMTSA-N	272.256	1.294	30	1	CDEF	
O=C(CCCCC[S@@](=O)c1ccccc1)NO	13679841	LIZWRHXVIWNMIS-KRWDZBQOSA-N	255.339	1.860	30	1	CDEF	in-vivo
N#C[C@H](C(=O)Nc1ccc(Cl)nc1)C(=O)C1CC1	18826	YVXBMLOHLRSOHI-VIFPVBQESA-N	263.684	1.792	30	1	CDEF	
C=C1C(=O)C[C@@H]2C(=O)[C@@](C)(O)CC/C=C(\C)C(=O)C[C@@H]12	102979805	NGDGGQBNWUIJEF-DMMOQIQVSA-N	276.332	1.767	30	1	CDEF	
CC1=C/C(=C2\C[C@@](O)(C(F)(F)F)NN2)C(=O)C=C1	104015224	MMZTUCXSPPLCMA-GQYWMQPJSA-N	260.215	1.075	30	3	CDEF	
COc1cccc(OC2=CNN/C2=C2\C=CC(=O)C=C2O)c1	100462245	PGPVEVDBRGBEKH-DTQAZKPQSA-N	298.298	1.858	30	3	CDEF	
CC(C)[C@@H]1CC[C@@]2(C)[C@H](CO)[C@H]1[C@@H](CO)[C@]21CO1	2356445675	JRMKRTNHXOMLAA-VRPMWHRCSA-N	254.370	1.675	30	1	CDEF	
CC=CC=CC1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@H](O)C2	2356518884	GFTDIFRKHSPLIX-HIFRSBDPSA-N	262.305	1.414	30	1	CDEF	
C=C(C)[C@@H]1C[C@@H]2O[C@@]2(C)[C@H](O)CCC2=C[C@H]1OC2=O	2356815155	CPFLMSNETHBDAH-PFFFPCNUSA-N	264.321	1.733	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCNC[C@H]1C#N)O2	587399415	IUBZHVPVVWIICQ-BMIGLBTASA-N	271.320	1.414	30	1	CDEF	
Cc1sc2c(c1C)CCN[C@H]2[C@H](C=O)[N+](=O)[O-]	963011342	PIWVNUQJLDAMMF-UWVGGRQHSA-N	254.311	1.396	30	1	CDEF	
CC1=C2[C@H](O)[C@H]([C@H](C)CO)CC[C@@]2(C)C=CC1=O	1772643474	XWFDCFJODXLSEJ-QFEPDWEUSA-N	250.338	1.847	30	1	CDEF	
Cc1c(C(=O)/C=C/c2ccco2)[n+]([O-])c2ccccc2[n+]1[O-]	5810837	IJDNCNRAXYJMHX-CMDGGOBGSA-N	296.282	1.904	30	1	CDEF	
CC(C)(O)C1=C[C@H]2[C@@](C)(CC[C@H](O)[C@]2(C)O)CC1=O	14783283	XVPBALAUBFPRHA-NZBPQXDJSA-N	268.353	1.185	30	1	CDEF	
O/N=C/c1cc[n+](C/C=C\C[n+]2cccc(/C=N/O)c2)cc1	28902491	BQTYDFWRXYAHEQ-GNEZMUPJSA-P	298.346	1.134	30	1	CDEF	
CC1(C)Nc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@H]1O	26975678	BFAJIYCXJZWXMB-HUUCEWRRSA-N	285.347	1.787	30	1	CDEF	
NC(N)=NC(=O)c1oc(-c2ccccc2F)cc1N	28822421	OIPAPGMWYPRIPA-UHFFFAOYSA-N	262.244	1.082	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@@H](CO)CC[C@H]3[C@]3(CC[C@H]12)CO3	2356499678	JBQLNELPLRPQNH-LREAXHOUSA-N	264.321	1.282	30	1	CDEF	
CC(C)Sc1nc(C(C)C)n(CC(=O)O)c(=O)c1C#N	26739703	NDWPUDOBEFUJAB-UHFFFAOYSA-N	295.364	1.823	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12C	2356683114	IATJAVIBJHGXSL-ATLNRMQPSA-N	276.332	1.781	30	1	CDEF	
CC(C)c1c(CO)c2c(n1C)C(=O)C=C(N1C[C@H]1C)C2=O	26404103	ZAYXEDKVLPCIHF-XSOCLTCRSA-N	288.347	1.608	30	1	CDEF	
CC[C@H](C)NC(=O)C1=C/C(=C2\C=CC=CC2=O)ON1	103991023	XATSHSUUCMBNBE-FWSONLODSA-N	260.293	1.269	30	3	CDEF	
CC(C)=CCC[C@](C)(O)[C@H]1CC(=O)C(CO)=C[C@H]1O	2356648977	VVFRCGYFPGXPDJ-CFVMTHIKSA-N	268.353	1.352	30	1	CDEF	
CC(C)N/C(=N/C#N)NCCCCCc1c[nH]cn1	48998840	SVTQXPQILARSPI-UHFFFAOYSA-N	262.361	1.547	30	1	CDEF	
N#CC(C#N)NNc1ccc(OC(F)(F)F)cc1	85587831	IUXWAZGWWPVPQY-UHFFFAOYSA-N	256.187	1.917	30	1	CDEF	in-vitro
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C/C(C)=C\CC[C@]1(C)O[C@H]21	238767341	DAIIXEWQEXVGNA-RNQZZBDRSA-N	264.321	1.733	30	1	CDEF	
C=C1CC[C@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@@H]1O	238750143	VROLYSQPOBJAOX-VIRWYYHKSA-N	266.337	1.572	30	1	CDEF	
CC(C)[C@H](C#N)NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2C(=O)N1	618015469	FBBVEOTVBAKNOK-NDBYEHHHSA-N	277.368	1.346	30	1	CDEF	
CC(C)c1c(-c2cn[nH]c2)[nH]c2c(C#N)cnn2c1=O	1857621344	VLSJAOQZEZECGT-UHFFFAOYSA-N	268.280	1.408	30	1	CDEF	
COC(C[C@H]1O[C@H]1[C@@H](O)[C@H](C)OCc1ccccc1)OC	13879065	SUCMYWUMZFCVRZ-RUAUBTSSSA-N	296.363	1.729	30	3	CDEF	
C=CCC1=C[C@@]23C[C@@H](C(C)(C)O)O[C@]2(CC1=O)OCO3	14515896	XZZQHLCFYXEGRV-CFVMTHIKSA-N	280.320	1.461	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@@H](O)C[C@@H](C)O)=CC[C@@H]12	15118881	TVKYSIIBPQZNFW-YCACICHKSA-N	266.337	1.572	30	1	CDEF	
C=CCN1C(=O)[C@H]2[C@@H]3CC(=O)[C@H](c4ccccc43)[C@@H]2C1=O	101232428	JWJDDPODSRGNFT-UNQGMJICSA-N	281.311	1.627	30	1	CDEF	
C#Cc1cccc(NC(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)O)c1	64527118	VHAQAUBUHICMFQ-RQJABVFESA-N	285.299	1.485	30	1	CDEF	
COc1ccc2c(c1)C(N)=C(CC1=CCNC=C1)C2=O	49089866	FUPJASKVSALSLR-UHFFFAOYSA-N	268.316	1.995	30	1	CDEF	in-vivo
N=C(N)Nc1ccc2c(c1)C(=O)c1cc(N=C(N)N)ccc1-2	49933149	OMTZWWSZJUFYDB-UHFFFAOYSA-N	294.318	1.108	30	1	CDEF	
CC(=O)CC[C@H]1[C@@H]([C@@H]2C(=O)C=C[C@]2(C)O)OC(=O)[C@@H]1C	238738712	GYUDBKZPWJSHBH-RPCGMBGBSA-N	280.320	1.039	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=O)C[C@]1(C)CC[C@@H](O)O[C@@H]21	257470468	LBKCMFUBEOROEX-JYKNGBAOSA-N	280.320	1.341	30	1	CDEF	endogenous,in-man
C[C@@H]1C[C@]23[C@@H]4CCCN2C[C@@H]2O[C@H]2[C@@]13[C@H]1C[C@H]4OC1=O	257487913	MVITYUVPZPGMRM-WNKYTGLRSA-N	275.348	1.190	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)CCC(=C)[C@H]3[C@H](O)[C@@H]12	15056249	XUTVRCGEUDNRBV-IJPHXGJKSA-N	264.321	1.182	30	1	CDEF	
CC1(C)C=CC(=O)[C@]23C(=O)O[C@@H]4OCC(=CC[C@H]12)[C@@H]43	169664690	CJZUKWREGMGONS-CKRXIKOQSA-N	260.289	1.614	30	1	CDEF	endogenous,in-man
CN(C)c1ccc(C[C@@H](N=O)C(=O)NCCS)cc1	169727934	LGAUOZPXRCLFNQ-GFCCVEGCSA-N	281.381	1.476	30	1	CDEF	
Cc1c(C#N)c(SCC(N)=O)nc2c1CCCC2	4058117	PZYAVXJDWVFVPY-UHFFFAOYSA-N	261.350	1.718	30	3	CDEF	
O=C1NN=C(c2ccccc2)/C(=N/Nc2ccccc2)C1=O	103216140	OMKAMVHYOZLKMZ-RGEXLXHISA-N	292.298	1.558	30	1	CDEF	
CC1(C)CC[C@@H](C(=O)N2CCC[C@H]2C(=O)O)[C@@H]1S	27425199	YIRPYRJERIRJFI-UTLUCORTSA-N	271.382	1.797	30	1	CDEF	
C=C(C(=O)OC)[C@H](C=C1C(=O)C=C[C@]1(C)O)CCC(C)=O	2356587289	GMTOICFVSYRGDZ-LRDDRELGSA-N	292.331	1.517	30	1	CDEF	
COC1=C(N)C(=O)c2c(ccnc2-c2ccccc2)C1=O	29550410	GVEBURUYAUZPNF-UHFFFAOYSA-N	280.283	1.944	30	1	CDEF	
C=C1C(=O)O[C@H](C2=C(C)[C@@H](O)CC2=O)[C@H]1CCC(C)=O	40379753	XXYRTFCLQHKIDU-MJVIPROJSA-N	278.304	1.104	30	1	CDEF	in-vitro
COc1cc([C@@H]2C[C@@H]3C(=O)C=C[C@@]34O[C@@]24CO)ccc1O	238775132	YSPZYCRBENTIPL-TZCMFKBTSA-N	288.299	1.143	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C=C(C)[C@@]1(O)CC=C(C)[C@@H]21	257377698	ALNCFDHHBVHAKC-KDBYPZKRSA-N	262.305	1.102	30	1	CDEF	
COC(=O)c1cc(O)c2c(c1OC)C(=O)C=C(OC)C2=O	14886769	IQNNCIUGIWEXCC-UHFFFAOYSA-N	292.243	1.097	30	1	CDEF	
O=C(C[n+]1ccccc1Cl)c1ccc(O)c(O)c1	1689512	HMCWTLHXNTYJCI-UHFFFAOYSA-O	264.688	1.922	30	1	CDEF	
CC(C)(C)NC[C@@H](O)COc1ncsc1C#N	27769450	QNTNYIAIHILISA-MRVPVSSYSA-N	255.343	1.143	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@@H](O)C[C@H]3O	2356416547	XXEZBUQSFPDVPL-PHCHWBIASA-N	278.348	1.716	30	1	CDEF	
C=CC[C@@H]1C[C@](O)(C=CC(C)(C)O)C(OC)=CC1=O	2356436038	YLILXMIOQPWCOR-IAQYHMDHSA-N	266.337	1.740	30	1	CDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@H]12	43604266	YGMIBVIKXJJQQJ-JGKRRCKBSA-N	262.305	1.246	30	1	CDEF	
C=C(CN(C)C)c1nc2cnc(C(F)(F)F)[nH]c-2n1	587191644	WJEKBPQPLVRQGC-UHFFFAOYSA-N	271.246	1.898	30	1	CDEF	
CC(=O)C1=CN=C2C(=O)N(c3ccccc3)N(C)[C@@]12C	5855090	GGANKQWNJSQFLS-HNNXBMFYSA-N	269.304	1.566	30	1	CDEF	
C[C@]12COS(=O)(=O)CC1=C(c1ccccc1)C(=O)O2	169343896	GMPNBSCNTOHQJJ-ZDUSSCGKSA-N	280.301	1.116	30	1	CDEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@H]1O	6004832	ZEZFRBHOAWDOET-RUFQTTFRSA-N	266.337	1.813	30	1	CDEF	
CCCCCCCC(=O)C[C@@H](O)S(=O)(=O)O	103273904	CCFIDZHUKHPTSA-JTQLQIEISA-N	252.332	1.512	30	1	CDEF	
Cc1ccccc1-c1cc(N)c(C(=O)N=C(N)N)o1	28822422	RDDKUIQGVPCAIQ-UHFFFAOYSA-N	258.281	1.251	30	1	CDEF	
CC1=C[C@H](O)[C@H]([C@@](C)(O)CC=CC(C)(C)O)CC1=O	2356649779	YQOUNJAHPFHRSD-ZLDLUXBVSA-N	268.353	1.351	30	1	CDEF	
C[C@@H]1[C@H](O)C[C@]2(O)CC3=C(CC(C)(C)C3=O)[C@]12C	2356740489	MQUPOEIKDGBILH-ARMNPZELSA-N	250.338	1.824	30	1	CDEF	
N#Cc1c(-c2ccccc2)[n+]([O-])c2ccc(F)cc2[n+]1[O-]	40422508	RKISERQJTKMQIN-UHFFFAOYSA-N	281.246	1.784	30	1	CDEF	
C=CCNc1cccc2c1S(=O)(=O)N[C@@H](C)CO2	96021130	OBDQPSDJUAMSFJ-VIFPVBQESA-N	268.338	1.344	30	3	CDEF	
N#C[C@H](C(=O)O)[C@@H]1C(=O)Nc2ccc(Br)cc21	13494081	SWKKKQCTKMAWMV-IONNQARKSA-N	295.092	1.709	30	1	CDEF	
C=CC[C@@H]1C[C@@](O)(/C=C/C(C)(C)O)C(OC)=CC1=O	14515938	YLILXMIOQPWCOR-ANZZWMKQSA-N	266.337	1.740	30	1	CDEF	
CC1=CC2=C(C(=O)C1=O)[C@H](C)CC(=O)[C@@]2(O)C(C)C	14777180	DUXDMFCFEMJGKL-ANRSDYALSA-N	262.305	1.377	30	1	CDEF	
O=C1Oc2ccccc2C(=O)/C1=N/Nc1nccs1	169337388	CDHYVDHQICHAFI-ZROIWOOFSA-N	273.273	1.713	30	1	CDEF	
C[C@@H]1CCC2=C3[C@](C)(CC[C@]31O)O[C@](C)(O)C2=O	2356380436	GWRCZEGABJXNOQ-DGJRKYIQSA-N	252.310	1.304	30	1	CDEF	
C=C1CO[C@]2(O)C[C@H](C)[C@@H]3CC(=O)C(C)=C[C@@H]3[C@@]12O	2356439545	UTUIPQCWJRFXEG-ULZOKTCUSA-N	264.321	1.184	30	1	CDEF	
C=C(CO)[C@]1(O)C[C@]2(C)C(=C[C@@H]1O)CCC[C@H]2C	2356435249	WEJKGVFUEPFCHM-SDJAHQOYSA-N	252.354	1.783	30	1	CDEF	
COC(=O)[C@H](C)/N=C1\C=C(O)c2ccccc2C1=O	28529551	OYAATUYIUINKCE-NIYMHHKZSA-N	259.261	1.784	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(C)CC[C@@H]12	2356472751	HUJLNUHHBACWHZ-IHWVXMPCSA-N	264.321	1.733	30	1	CDEF	
C=C(C(=O)O)[C@H](C=C1C(=O)C=C[C@@]1(C)O)CCC(C)=O	2356732334	ARZDSTJTDVJYCF-XHDPSFHLSA-N	278.304	1.429	30	1	CDEF	
C#CCN1Cc2[nH]c3ccccc3c2C[C@@H]1C(=O)O	73170006	KNTIJZPTMZSEQT-CQSZACIVSA-N	254.289	1.612	30	1	CDEF	
C[C@]1(O)COC2=C(Cl)C(=O)C(=O)c3cccc1c32	72105978	IQGOWCHWGZDAAB-ZDUSSCGKSA-N	264.664	1.597	30	1	CDEF	
C=C1CC[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@@H](O)[C@@]2(C)CC[C@@H]1O2	45097269	XJRRUWSFQFWDFM-VZGVWICMSA-N	266.337	1.813	30	1	CDEF	in-man
CN(C)CCCN(C)c1nccc(N(C)CCC#N)n1	1911579046	GBZLLNLQTSKMDS-UHFFFAOYSA-N	276.388	1.214	30	1	CDEF	
C=C[C@]1(C)C[C@@H]2OC(=O)[C@@](O)(CO)[C@H]2C[C@@H]1C(=C)C	238754423	BMRYEUWYCXKHSO-CYHVGBIXSA-N	266.337	1.430	30	1	CDEF	
C/C=C/C#CC#CC#CC#C[C@@H](COC(C)=O)OC(C)=O	238759661	CKVSEMPJEZBGHM-BDUNBXCCSA-N	282.295	1.071	30	1	CDEF	
CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)NO	95562847	PTWBNGNMMUMAJU-LBPRGKRZSA-N	264.325	1.265	30	1	CDEF	
CN(CCC#N)C(=O)C(C)(C)Oc1ccc(C(N)=O)cc1	299852211	OWEBOJCCNWRDES-UHFFFAOYSA-N	289.335	1.315	30	1	CDEF	
C=C1C=C(C#Cc2cc(Cl)ccc2OC)C(=O)NN1	587912748	XTTXOAKQTYQTRM-UHFFFAOYSA-N	274.707	1.775	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cc(=N)[nH]n1C	587911838	UBDISAJTALMDNK-UHFFFAOYSA-N	261.712	1.894	30	1	CDEF	
C=CCOc1cccc(OC)c1OC[C@@H](O)CNC(C)C	169324351	QCTMOGOIOYSSFY-ZDUSSCGKSA-N	295.379	1.998	30	1	CDEF	
CS(=O)(=O)c1ccc(C#CC(=O)c2ccoc2)cc1	13683377	VDQUNHJPJZWTFE-UHFFFAOYSA-N	274.297	1.918	30	1	CDEF	
C/N=C(\NC#N)Nc1ccccc1-c1[nH]cnc1C	29225153	OZFAWUYSTNQSRA-UHFFFAOYSA-N	254.297	1.854	30	1	CDEF	
COC(=O)[C@H]1C(=O)C=C(Nc2cc(C)on2)C[C@@H]1C	3929386	KFZKITJXGGBKPM-JVXZTZIISA-N	264.281	1.677	30	1	CDEF	
CC1=C[C@H](O)[C@@]2(CC1=O)[C@H](C(C)C)C[C@H](O)[C@H]2C	2356362940	IRHOLWCLSBJOSB-FUQNVFFISA-N	252.354	1.926	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC[C@H](OC)[C@@H](C)C(=O)[C@H](O)[C@@H]12	102221314	BMWGTJJGVAZYQP-WCQDRJGZSA-N	294.347	1.405	30	1	CDEF	
CO[C@]1(C)CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@]23O[C@]2(C)[C@@H](O)C[C@H]31	2356392169	QXNDKOLAXZTWBH-SITQSHRTSA-N	296.363	1.272	30	1	CDEF	
CC1=C(N)C(=O)C([C@]2(C)CCC(=O)C2(C)C)=CC1=O	2356538212	VYFCXJJUVVOWSV-HNNXBMFYSA-N	261.321	1.693	30	1	CDEF	
CCCCCCCCCN[C@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	36351313	GBIFJVNCSQWCOB-GVRJEKJASA-N	287.444	1.818	30	1	CDEF	
CC(=O)c1ccc(C#C[C@]2(O)CN3CCC2CC3)s1	40935601	BBDOOZXNHIDNFF-HNNXBMFYSA-N	275.373	1.759	30	1	CDEF	
C=C1C[C@](C)(Cn2cnc3c(Cl)ncnc32)OC1=O	5554730	AKOCSFOHLNTLFS-GFCCVEGCSA-N	278.699	1.742	30	1	CDEF	
O=C(/C=C/C=C/C[S@](=O)c1ccccc1)NO	13679849	AMMDUSYLWDSPTB-WWIIIDNHSA-N	251.307	1.412	30	1	CDEF	
N=C(N)N/N=C/C(=O)Nc1ccc(C(F)(F)F)cc1	101749167	KTXXXAURVUMKQO-FZSIALSZSA-N	273.218	1.113	30	1	CDEF	
C=CCn1cc(C(=O)O)c(=O)c2ccc3c(nnn3C)c21	28704654	SJPARDJANLDOOE-UHFFFAOYSA-N	284.275	1.167	30	1	CDEF	
CC=CC=CC(O)=C1C(=O)[C@](C)(O)C(=O)C(C)=C1O	2356412999	JSSFRHLBNRCOAQ-CQSZACIVSA-N	264.277	1.666	30	1	CDEF	
O=C1C[C@@H]2[C@H](C=C[C@@H](O)[C@@H]2C(=O)C=Cc2ccccc2)O1	2356435781	ORIGEOXWTMPZQD-UTXMOHQDSA-N	284.311	1.748	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(C)=C[C@@H](O)[C@@H]12	2356520779	YNPBZSCRCPJJDJ-MGPQQGTHSA-N	264.321	1.494	30	1	CDEF	
C=C1C(=O)OC[C@@H]1C=C[C@](C)(O)C[C@@H]1C[C@H](C)C(=O)O1	2356788149	WITNPNOFHCSJHE-OXUWNYNTSA-N	280.320	1.365	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(CO)=CC[C@H]1O	136377568	WUDUHFPSNBSHMA-PFFFPCNUSA-N	264.321	1.184	30	1	CDEF	
CO[C@]12C[C@]34O[C@H]3CC[C@@H](C)[C@]4(C)C[C@]1(O)[C@@H](C)C(=O)O2	238772530	UXUCUQOVRVKTIE-CXBUKXBHSA-N	296.363	1.621	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@H](O)[C@@]2(C)[C@H](O)CCC(=C)[C@H]2C1	238740495	SZCYKIWOPBWRQI-IHWVXMPCSA-N	266.337	1.732	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3CC[C@](C)(O)[C@]3(O)C[C@H]12	523042277	WEHLZWJUGYFTKK-CNXWBHJKSA-N	266.337	1.406	30	1	CDEF	biogenic
C[C@H](CS)C(=O)N1C(=O)[C@@H]2CCCC[C@H]2[C@H]1C(=O)O	261171309	SZZIPICGSZDZRE-KYXWUPHJSA-N	285.365	1.181	30	1	CDEF	
C=CCONC(=O)CC(=O)OCc1ccc([N+](=O)[O-])cc1	473154219	FJDPELLJPLUFME-UHFFFAOYSA-N	294.263	1.262	30	1	CDEF	
N=C(N)NN=CC(=O)Nc1cccc(C(F)(F)F)c1	299809248	KFIOATISSOZXAZ-UHFFFAOYSA-N	273.218	1.113	30	1	CDEF	
N#Cc1c[nH]c2nc(N)nc(-c3ccccc3C(N)=O)c12	1772620589	SOZKBBGIFXSTIM-UHFFFAOYSA-N	278.275	1.178	30	1	CDEF	
O=C1CS/C(=N\N=C\c2ccc([N+](=O)[O-])s2)N1	169338277	XKEFQMJZGQVSSZ-YCRREMRBSA-N	270.295	1.209	30	1	CDEF	
O=C1C=C(O)C[C@H](c2ccc3c(c2)OCO3)[C@@H]1n1cncn1	101653161	NKLXQSXGCPFUTE-ABAIWWIYSA-N	299.286	1.746	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)[C@H](O)C[C@H]12	2356545319	QKQGXZIVYKJKBQ-MGPQQGTHSA-N	264.321	1.494	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H]1C[C@H](C)[C@@]3(CC[C@@]4(C)O[C@@]243)O1	2356726808	WWMKGNAOKOGFLP-BXTVAOQUSA-N	262.305	1.583	30	1	CDEF	
C#CCC[C@@H]1CC[C@H](C[C@H](O)[C@@H](O)C#C)N2CCC[C@H]12	2356760458	LGKRXMUNNVSPLB-MTSZKFMLSA-N	275.392	1.388	30	1	CDEF	
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(CC2)N(C)CC[C@]314	31904991	WUEBBEBFAHKHAP-KSZLIROESA-N	297.354	1.853	30	1	CDEF	
CN1CCN(c2ncnc3c(C#N)c4n(c23)CCCC4)CC1	38684281	CKGDYZYVUMGWBY-UHFFFAOYSA-N	296.378	1.391	30	1	CDEF	
O=C(O/N=C/c1c(F)cccc1F)N1CCOCC1	35898829	WVMKFNCOVNZRLR-OVCLIPMQSA-N	270.235	1.768	30	1	CDEF	
C[C@H]1C(=O)O[C@H]2[C@@H]3O[C@]3(C)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12	238788783	FRZROEXQZHRNOE-IBMDDYHJSA-N	266.337	1.503	30	1	CDEF	
N#Cc1ccc(CC(=O)c2cc3n(n2)CCCC3)nc1	96911174	YCQQYUXBJLMANV-UHFFFAOYSA-N	266.304	1.911	30	1	CDEF	
C#CCCCO[C@H]1Cc2cc3c(O)nc(O)nc3nc21	587560468	CABLMZXEFVZHFZ-JTQLQIEISA-N	271.276	1.463	30	1	CDEF	
N#Cc1nc2nc(-c3ccc(CO)cc3)nc-2[nH]c1C#N	586895698	UJUWFTKJBZXJNP-UHFFFAOYSA-N	276.259	1.207	30	1	CDEF	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1ccsc1	1772609664	ZFVWFKSIJGTHTL-LLVKDONJSA-N	290.348	1.656	30	1	CDEF	
CC[C@@H]1O[C@H]1C#CC(=O)c1ccc(/C=C\C(=O)OC)o1	14884855	FRIBCHAVILXSND-WTOLDRAOSA-N	274.272	1.829	30	1	CDEF	endogenous,in-man
CCCCCCCN[C@@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169335352	ATSMWXUVNXRYAN-DHGKCCLASA-N	259.390	1.038	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@@H]2[C@@H](O)C=C(C)CC[C@@H]1O	2356399126	NFYGKJDVOAYRIF-CAEXGNQWSA-N	296.363	1.199	30	1	CDEF	
Cc1ccccc1NC(=O)C[n+]1cccc(C(N)=O)c1	7739354	FRCSVMTZOUMIEH-UHFFFAOYSA-O	270.312	1.020	30	1	CDEF	
CO[C@]12C[C@]34O[C@@H]3CC[C@H](C)[C@]4(C)C[C@@]1(O)[C@H](C)C(=O)O2	2356598584	UXUCUQOVRVKTIE-JJOCAMIUSA-N	296.363	1.621	30	1	CDEF	
C[C@@]1(O)COC2=C(Cl)C(=O)C(=O)c3cccc1c32	72105979	IQGOWCHWGZDAAB-CYBMUJFWSA-N	264.664	1.597	30	1	CDEF	
C=C1[C@H](O)[C@@H](O)[C@H](C(C)C)[C@H]2C=C(C)[C@@H](O)C[C@H]12	238740177	CXHFTASPLLKBBA-GHRCFYLDSA-N	252.354	1.494	30	1	CDEF	
Cc1c(O)ccc2c1[C@H](c1ccc(C#N)o1)N[C@H](C(=O)O)C2	963506987	GWNUWXNSGQSVDK-NHYWBVRUSA-N	298.298	1.854	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H]3OC(=O)C(C)=C3[C@@H](O)[C@H]12	14498893	ASIVTMRMNHENCL-QKCSRTOESA-N	260.289	1.455	30	1	CDEF	
C=C1CC[C@@H]2O[C@@]2(C)C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2C1	15163826	HKQHFZZJJHOSSF-VVSAWPALSA-N	264.321	1.733	30	1	CDEF	
CC[C@H](C)NC(=O)C1(C#N)SCC(N(C)C)CS1	103191967	MKYDLZXLYBVSRB-BMQDGWLCSA-N	287.454	1.531	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](C=O)C[C@@H](O)[C@H](O)[C@@H]2C	62611923	YIGYYGXJIDAEOF-BBZRCZKMSA-N	252.354	1.926	30	1	CDEF	in-man
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@H](O)[C@@H]2C1	2356330772	AHHXXSUWYCRPQZ-NLRWUALESA-N	268.353	1.654	30	1	CDEF	
CCNC(=O)[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)CC1	61895761	YPLFXHUSZAFVNE-CQSZACIVSA-N	299.374	1.937	30	3	CDEF	
C[C@H]1[C@@H](O)C=C(Cl)C2=CC(=O)[C@]3(C[C@@]21C)O[C@]3(C)CO	238786750	WERSVGPUGLNWBF-FQWSUXQDSA-N	298.766	1.545	30	1	CDEF	
C=C1C[C@@H](C[C@@H](C)C(=O)C[C@H]2COC(=O)C2=C)OC1=O	523041902	WGAYVDVJAJUGKO-JFUSQASVSA-N	278.304	1.573	30	1	CDEF	biogenic
COc1cncc2nc(-c3cnc(C#N)s3)[nH]c12	587022783	YIZVOZYMULCDBK-UHFFFAOYSA-N	257.278	1.962	30	1	CDEF	
COc1cc2c3c(c1)O[C@@H](/C=N/N(C)C)[C@@H](C2)C3=O	587429652	QNRUSDXWEIIGKE-MAPUXQSFSA-N	260.293	1.359	30	1	CDEF	
C[C@H]1C(=O)C=C2C[C@@]3(O)C[C@@](C)(CO)C[C@H]3[C@@]21C	165947412	DNUNLBFMRIHNOC-JLGPQHSXSA-N	250.338	1.681	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@@H](C[C@H](O)[C@@H]3C)C(=C)[C@@H](O)C[C@H]12	2356387514	WHEHTIGCPBNOIX-YDQFZURESA-N	264.321	1.038	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(C)C[C@H](O)[C@H](O)[C@@]3(C)C[C@@H]12	2356488790	ACJYQFXQBFHCQK-AWMUUFFRSA-N	280.364	1.652	30	1	CDEF	
CCCCCC=CC1=C(CO)C(=O)[C@@H]2O[C@@H]2[C@@H]1O	2356520992	GTZSDAILXWXHGN-BNOWGMLFSA-N	252.310	1.123	30	1	CDEF	
C=C(C#CC1=C[C@H](O)[C@@H](OC)C(=O)[C@@H]1O)CCC=C(C)C	2356671216	RCJFBFLKNJWIDL-ZMSDIMECSA-N	290.359	1.538	30	1	CDEF	
CC(C)[C@](C)(N=Cc1ccc([N+](=O)[O-])cc1)C(N)=O	2356865131	KABDQSUXZJMYPZ-ZDUSSCGKSA-N	263.297	1.914	30	1	CDEF	
C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@@]2(C)CC[C@H]1O2	257621407	XJRRUWSFQFWDFM-CSWWBCRBSA-N	266.337	1.813	30	1	CDEF	endogenous,in-man
N#Cc1c(N)cc2c(c1N)Cc1c(O)cc(O)cc1O2	473244413	KBOLEUBXSBBJBX-UHFFFAOYSA-N	269.260	1.830	30	1	CDEF	
N#C[C@H]1[C@H](O)[C@H](O)c2ccccc2N1C(=O)c1ccccc1	12726456	MLECIHPSKWCZFV-XHSDSOJGSA-N	294.310	1.633	30	3	CDEF	
Cc1nc(C#Cc2cccnc2OS(C)(=O)=O)cs1	13680982	RVBDTECNRILWEN-UHFFFAOYSA-N	294.357	1.585	30	1	CDEF	
COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)C[C@H]3NCC2	14679747	LCAZZISCNMBVKG-GFCCVEGCSA-N	283.327	1.924	30	1	CDEF	
Cc1ccc(S(=O)(=O)O/N=C(\N)c2ccccn2)cc1	169342923	FTBJIPAGQUVCQU-UHFFFAOYSA-N	291.332	1.416	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)/C(C)=C\CC[C@@]1(C)O[C@H]21	5566221	RZUCCKARTVHQBW-GWZQBECVSA-N	264.321	1.733	30	1	CDEF	
CC1=C[C@@]2(NC=C([C@@H]3CC=C(C(=O)O)CC3)C2=O)OC1=O	2356431512	URLXNUFTDUXVQZ-RFAUZJTJSA-N	289.287	1.053	30	1	CDEF	
CC(C)C=CC(=O)NC1=CC(=O)[C@]2(C)CC[C@H](C)N12	2356328738	ZXMDOJBAIFZCAA-NHYWBVRUSA-N	262.353	1.982	30	1	CDEF	
CC[n+]1ccn(COC(C)(C)[C@@H](C)[N+](=O)[O-])c1/C=N/O	28769911	DSVGWOKEGVXHOY-SNVBAGLBSA-O	285.324	1.022	30	1	CDEF	
O=C(O)[C@@H]1CCCN1C(=O)[C@H](CS)C(F)(F)F	27654685	PPHPDJQYQOXIEP-WDSKDSINSA-N	271.260	1.170	30	1	CDEF	
O=C(CCCC(=O)Nc1ccccc1)NCCS	28523568	AOGWBBRHWCBKBC-UHFFFAOYSA-N	266.366	1.841	30	1	CDEF	
C=C1CC[C@H](O)C(C)=C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)C1	2356586274	SWSLGFOBHAQXHO-CRWXNKLISA-N	264.321	1.492	30	1	CDEF	
C[C@@H](C#CCN1CCCC1)N(C)C(=O)C(F)(F)F	27649130	UECJYWWGFQYNFJ-JTQLQIEISA-N	262.275	1.495	30	1	CDEF	
CCCCCCCCn1c(N)c(N)c(=O)[nH]c1=O	43706672	MYIMLFDRKPUAQT-UHFFFAOYSA-N	254.334	1.062	30	1	CDEF	
C=CCn1c(=O)c(NCCC(C)C)c2n(c1=O)[C@@H](C)CN2	82211510	MSWJMLIZUDPRRX-NSHDSACASA-N	292.383	1.641	30	1	CDEF	
O=C(CCCCCCn1cc(-c2ccccn2)nn1)NO	40918685	BLWXEHLAHDBATF-UHFFFAOYSA-N	289.339	1.796	30	1	CDEF	
CC(=O)c1nnc2c(C#N)c(N3CCCCC3)nn2c1C	96928498	ABOIUHDXMKAPIB-UHFFFAOYSA-N	284.323	1.497	30	1	CDEF	
COc1cc([C@H]2O[C@@H]2CO)ccc1OC(=O)C(C)C	238754359	ANYWMXKIXPPVQG-CHWSQXEVSA-N	266.293	1.689	30	1	CDEF	
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]341	169336532	XYYVYLMBEZUESM-IBLZFVKESA-N	297.354	1.709	30	1	CDEF	
COc1cc(O)c2c(c1O)C(=O)C(C[C@@H](C)O)=C(C)C2=O	2356383292	IKXYXYIUAROVOL-ZCFIWIBFSA-N	292.287	1.573	30	1	CDEF	
O=C(CCS)O[C@@H](Cc1ccccc1)C(=O)O	3814161	OBWQYTZSBJXFIF-JTQLQIEISA-N	254.307	1.545	30	1	CDEF	
O=C1C=CC(O)(c2cc(=O)c3c(O)cccc3o2)C=C1	28710341	MBMKEJBOSJIJRY-UHFFFAOYSA-N	270.240	1.381	30	1	CDEF	
CC(=O)O[C@@H]1CCC2=CC(=O)[C@]3(C(C)=O)O[C@@H]3[C@@]2(C)[C@H]1C	2356587361	IIKXPKBPGMPATO-WVFROQCRSA-N	292.331	1.590	30	1	CDEF	
C=C1CC[C@H]2[C@@](O)(C(C)C)[C@@H](O)C[C@@]2(C)C[C@@H]1O	2356833976	KKQBLXNGYLDSPH-ZQNQSHIBSA-N	254.370	1.862	30	1	CDEF	
Fc1ccccc1/C=N\Nc1ncnc2[nH]cnc12	33695814	PMKQGKZFVDTWEJ-DVZOWYKESA-N	256.244	1.938	30	1	CDEF	
O=C(O)/C(O)=C\C=C\C(=O)c1ccccc1C(=O)O	71129453	LROHOEZLJWAKQY-ACIWFXKJSA-N	262.217	1.650	30	1	CDEF	in-vitro
Cn1ncc2cc(-c3cc(=O)n4ncc(C#N)c4[nH]3)ccc21	142853946	UWFGXDBGQVIHAH-UHFFFAOYSA-N	290.286	1.448	30	1	CDEF	
C=C[C@]1(C)CC[C@@H]2[C@H](OC(=O)[C@]2(C)O)[C@H]1C(=C)CO	238759146	LASQZSRKRLHSPX-GGUBGCTKSA-N	266.337	1.430	30	1	CDEF	
C=C(C)[C@H]1OC2=C(C(=O)c3cc(OC)ccc3C2=O)[C@H]1O	14447664	ARZZPZBOYVGESN-HUUCEWRRSA-N	286.283	1.664	30	1	CDEF	
CC(=O)[C@@H]1CO[C@@H](OCC2=C(C)CCC2=O)[C@@H]1C	2356324852	UQYFJJRVYCPYQI-GAJTVXKRSA-N	252.310	1.880	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](C=O)C[C@@H](O)[C@@H](O)[C@@H]2C	62611919	YIGYYGXJIDAEOF-JRULLXGZSA-N	252.354	1.926	30	1	CDEF	in-man
C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)C(C)=C[C@H](O)[C@H]12	2356596668	PLSWZURZSMWKSD-MJBXVCDLSA-N	262.305	1.701	30	1	CDEF	
C=C(C)C#C[C@@H]1C[C@@H]2O[C@H](C(C)(C)O)C[C@]23O[C@@H]3[C@@H]1O	2356722965	UZRDNRMSDRDSPO-HHULCRSBSA-N	278.348	1.013	30	1	CDEF	
C[C@@]1(O)C=C[C@](C)([C@]2(C)CC(=O)C=C2CO)CC1	85638766	MKMOUQVTTUPKSO-RRFJBIMHSA-N	250.338	1.992	30	1	CDEF	in-man
C[C@H]1O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O	40949447	CLQWEHDPSOGFQR-FJHWUWLYSA-N	284.267	1.465	30	1	CDEF	
C#CC(=O)N1[C@H](c2ccccc2)SC[C@H]1C(=O)OCC	84741483	VYDZOJXGXGQPPY-JSGCOSHPSA-N	289.356	1.826	30	1	CDEF	
CN(C)C(=S)N/N=C/c1c(O)ccc2cccnc12	84687514	LYEAESRMZPGQFE-OVCLIPMQSA-N	274.349	1.710	30	1	CDEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2[C@@H](O)C1	238780101	AAROMMBBIIRPFB-QILMPBLNSA-N	266.337	1.813	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)[C@@H](O)[C@H](O)[C@@H]12	169369335	NNLKMZXSOLUXBB-ILRPARJNSA-N	264.321	1.492	30	1	CDEF	
C=CCNc1ccc(N2C(=O)CCC2=O)cc1[N+](=O)[O-]	4684414	AXWHVEVTTXHPFT-UHFFFAOYSA-N	275.264	1.846	30	1	CDEF	
Clc1cc(CO/N=C/[C@@H]2CN3CC[C@@H]2C3)on1	26735772	ZGYHZZRFXSSHRE-JQNBOIMOSA-N	255.705	1.782	30	1	CDEF	
CN1CCS/C1=N\C(=O)/N=C1\SCCN1C	27877078	AMMFKJOJHJQCGY-WGEIWTTOSA-N	258.372	1.176	30	1	CDEF	
Cc1cc(C)nc(/N=C(\N)NC[C@@H](O)c2ccccc2)n1	28380024	SIDRXPWELRYDEP-CYBMUJFWSA-N	285.351	1.363	30	1	CDEF	
O=C(O)CNC(=O)[C@@H]1[C@@H](c2ccccc2)CC[C@H]1S	26190084	DQCLSHKBVBPUBL-NQBHXWOUSA-N	279.361	1.679	30	1	CDEF	
CC1=C2C[C@@]34O[C@@](C)(C[C@@H]3OC(=O)[C@@H]4C)[C@@H]2CC1=O	2356581255	QGPGUQHQDUNHBS-AGJGQATRSA-N	262.305	1.775	30	1	CDEF	
C=C1CC[C@H](O)[C@@H]2C[C@]3(O)OC(=O)[C@H](C)[C@H]3C[C@@]12C	2356620436	SDSNQAZBYSPPHG-QIWTVSAUSA-N	266.337	1.611	30	1	CDEF	
C=C1CCC=C(CO)C[C@H](O)[C@@H](C(C)C)[C@H](O)C1=O	2356661685	LVMHUPDGCICBDF-GUTXKFCHSA-N	268.353	1.208	30	1	CDEF	
C=C(C)[C@@H]1C[C@H](O)[C@H](C)[C@@]2(C=C(C)C(=O)C2)[C@@H]1O	2356740540	QQPYRRKWBQDANM-JVSQWTDWSA-N	250.338	1.846	30	1	CDEF	
C=C1[C@H](O)CC2=C(C)[C@H](O)C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	2356765704	JPRXRHHDTFIRPL-PRDCUDJTSA-N	264.321	1.182	30	1	CDEF	
C=C1C[C@H](NCCCCCCCC)[C@@H](O)[C@H](O)[C@H]1O	195146190	QRDFEMRIALCKEO-BYNSBNAKSA-N	271.401	1.348	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cc(=NN)cc[nH]1	587913282	MYDWQNZVQRVCCJ-UHFFFAOYSA-N	273.723	1.851	30	1	CDEF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1	587234152	CNCJYSHJRRVTTE-NTSWFWBYSA-N	275.699	1.332	30	1	CDEF	
C/C=C/CSC1=CC(=O)C(NC[C@@H](C)O)=CC1=O	1857766891	LWJPREFLJOTWJD-CDAZIORVSA-N	267.350	1.186	30	1	CDEF	
COc1ccc(C(=O)C[n+]2ccccc2/C=N/O)cc1	2171235	LBUOCBPLYTYWEN-UHFFFAOYSA-O	271.296	1.674	30	1	CDEF	
CC1=CC(=O)[C@@H](O)[C@H](C)[C@]12CC[C@H]([C@](C)(O)CO)C2	102336624	DQOOWVDEQWNBKX-RCZQDCHWSA-N	268.353	1.042	30	1	CDEF	in-man
N#C/C(=N\Nc1ccccc1O)N/N=C1\C=CC=CC1=O	104018098	VTLIKDWNRQFVQY-GZTJUZNOSA-N	281.275	1.282	30	3	CDEF	
O=C1C=C(O)C[C@@H](c2ccc3c(c2)OCO3)[C@H]1n1cncn1	101653151	NKLXQSXGCPFUTE-XHDPSFHLSA-N	299.286	1.746	30	1	CDEF	
CNCCCCCCCCC(=O)N(O)CCC(=O)O	58568989	KLWWZFNQNIAMBY-UHFFFAOYSA-N	274.361	1.629	30	1	CDEF	
COc1ccc(C(=O)C[C@@H]2NC(=O)/C(=C(/C)O)C2=O)cc1	103199448	ZPKNQVASTCLEHY-LFTLCWSBSA-N	289.287	1.168	30	1	CDEF	
COC(=O)/N=C1\N[C@@H](c2ccc(OC(C)=O)cc2)CN1C	27707109	WPEXIKWYTLEOEV-GFCCVEGCSA-N	291.307	1.310	30	1	CDEF	
CCC1([C@@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCC1	28466058	GUYQTMZLQWXYGS-NDBYEHHHSA-N	261.369	1.797	30	1	CDEF	
C=C1CC[C@@H]2[C@H](C=C(C)[C@H](O)C[C@@H]1O)OC(=O)[C@@H]2C	2356498871	LLPYDSMSNNUQCD-HTOAHKCRSA-N	266.337	1.572	30	1	CDEF	
CCC(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26579132	HBTPXXIPMVUPPG-KGLIPLIRSA-N	274.320	1.657	30	1	CDEF	
CC1=CC(=O)[C@@](C)(O)C(=O)C1=NCc1ccccc1	2356605472	HRXAUDACLOQULD-OAHLLOKOSA-N	257.289	1.477	30	1	CDEF	
COC1=CC(=O)c2c(O)c(OC)c3c(c2C1=O)O[C@@H](C)C3	2356643565	XIHKIRQXEGKLSR-LURJTMIESA-N	290.271	1.634	30	1	CDEF	
CCOC(=O)[C@H]1C(=O)C=C(c2ccccc2)[C@@H](C)N1C	36177707	XDFYRRGTGGLWGP-IAQYHMDHSA-N	273.332	1.905	30	1	CDEF	
CCc1nnc(N/N=C\c2ccccc2Cl)n1N	33907350	OVDONWOTZUPWEA-AUWJEWJLSA-N	264.720	1.654	30	1	CDEF	
O=C(CCCCCOc1ccc2[nH]c(=O)ccc2c1)NO	222845173	RGFUKPZGNFIFPC-UHFFFAOYSA-N	290.319	1.973	30	1	CDEF	
CCOC(=O)c1cn(C[C@@H]2CO2)c2ccc(C)cc2c1=O	96909063	PQGPLKJECKQENX-LLVKDONJSA-N	287.315	1.885	30	1	CDEF	
C=C(COC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)OC	1772619551	RBRZTPPZLNRYAQ-UHFFFAOYSA-N	265.221	1.481	30	1	CDEF	
CC1=C[C@H](O)C[C@]2(C)O[C@@H]2[C@H](O)C(C)(C)C=CC1=O	2356446059	WNPDAXBIZXDZEZ-DNVSUFBTSA-N	266.337	1.367	30	1	CDEF	
C=CCCCCCC=C[C@H](O)C#CC#CC(=O)CCO	2356538907	VDJHTIHZCWUOHG-INIZCTEOSA-N	274.360	1.998	30	1	CDEF	
CCCCCCCCCCOC[C@H]1NC[C@H](O)[C@@H]1O	82149370	DPSXNVHGBZLSLT-QLFBSQMISA-N	273.417	1.837	30	1	CDEF	
C=C[C@@H]1C[C@@]2(O)C[C@@]3(O)CCC=C[C@@H]3[C@]2(O)[C@]1(O)CCC	195363599	XLQFWTFMZMCGBS-DYSFYUKASA-N	294.391	1.287	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H]4CC(=O)[C@@]3(CO4)C[C@H]12	85530856	UAYKGHBWLFRCCG-VCHCMMNBSA-N	262.305	1.488	30	1	CDEF	biogenic,in-vitro
CO[C@@H]1[C@@]2(C)[C@H](C)CCC[C@@]2(O)C[C@@]23OC(=O)[C@H](C)[C@@]12O3	238750021	RCRSNYJKAOYZJJ-WHALHIINSA-N	296.363	1.621	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c(C(N)=O)n[nH]c1C	587903391	DZQYGZXARKEYSV-UHFFFAOYSA-N	289.722	1.879	30	1	CDEF	
Oc1nc(O)c2nc(C=NOCc3ccccc3)[nH]c2n1	587191611	NHMRIGCNIXWIIR-UHFFFAOYSA-N	285.263	1.315	30	1	CDEF	
CCCCNCCCC(=O)Nc1ccc(C(N)=NO)cc1	1772584089	MJDPRPZQMGZXRF-UHFFFAOYSA-N	292.383	1.890	30	1	CDEF	
Cc1nc(C/C(NN)=C2\C=CC(=O)C=C2O)cs1	13119063	NQIDAWRBQWZKHT-KHPPLWFESA-N	263.322	1.292	30	3	CDEF	
COc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1OC	13642685	FXQJXLBJHQMISO-UHFFFAOYSA-N	289.291	1.377	30	1	CDEF	
CC(C)=CC(=O)C[C@@H](C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@H]2O[C@H]12	104375522	YFDIAFVTFRYMNI-OJVJDFQCSA-N	268.353	1.447	30	1	CDEF	in-man
O=C1C(O)=CC=C/C1=C\NNc1cccc([N+](=O)[O-])c1	103980178	YUIMQMOPJCGRMT-CMDGGOBGSA-N	273.248	1.976	30	3	CDEF	
C=C(C)C#CC1=C[C@H](O)C[C@](O)(CC=C(C)C)[C@@H]1O	2356433883	XUCFPGHFHVYLOU-ARFHVFGLSA-N	262.349	1.705	30	1	CDEF	
CC1=C[C@H](O)C[C@]2(C)O[C@H]2[C@@H](O)C(C)(C)C=CC1=O	2356446061	WNPDAXBIZXDZEZ-QJZXMWHDSA-N	266.337	1.367	30	1	CDEF	
CC1=CC(=O)[C@@H]2[C@](C)(CO)CCC[C@]23C(=O)OC[C@H]13	2356728890	WVFISJMVKOHPSH-WAZAZEMKSA-N	264.321	1.474	30	1	CDEF	
CC1=C2C[C@@H]3[C@](C)(C=CC(=O)[C@@]34CO4)C[C@H]2OC1=O	2356821650	GDFMBPQUPSDMLT-YIKOMLBNSA-N	260.289	1.553	30	1	CDEF	
Nc1ccc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)cc1	195524041	OMSRDXQYWZKEEE-KRXBUXKQSA-N	279.104	1.383	30	1	CDEF	
C/C=C/C#CC#C/C=C\C=C/[C@H](O)CCOC(C)=O	238761010	UMIDUSJZZKFUNM-SGYKFDEOSA-N	258.317	1.996	30	1	CDEF	
C=C1C[C@H](O)C[C@]2(C)C[C@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12	95587045	XOUYHRFAEOZZQI-WKKWAXIPSA-N	266.337	1.406	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)[C@@H](O)C[C@H]12	299844491	RZUCCKARTVHQBW-XWUPFPQTSA-N	264.321	1.733	30	1	CDEF	
C=C[C@]1(CO)C[C@H](O)[C@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)C	15054379	NEKXNAJBKAXSBP-KMCWBVRRSA-N	264.321	1.206	30	1	CDEF	
C[C@]1(O)C[C@H]2CC(=O)C3=CCCN4CCC[C@]32[C@@]4(O)C1	2356417833	NRCKHAVZPRFWJU-CAPXZKIUSA-N	277.364	1.221	30	1	CDEF	
C[C@@H](N)Cc1cc(-c2ccccc2O)nc(N)c1C#N	28366850	FCQJROZHCJNAHL-SECBINFHSA-N	268.320	1.798	30	1	CDEF	
CCCC[C@H](O)C#C[C@@H](O)C=CCCCC(=O)O	2356615151	WSAOFJBMEVAKDJ-STQMWFEESA-N	254.326	1.713	30	1	CDEF	
CC(=O)O[C@@H]1[C@H](O)CC2=CC(=O)C(O)=C[C@]2(C)[C@H]1C	2356625115	AFFMEDQFAMVRQH-ZEHJCDDISA-N	266.293	1.276	30	1	CDEF	
N#CCc1cc(Cl)c2c(c1)[C@]1(O)C(=C2)C=C[C@@H]1O	2356714660	FXSJXHBMLMIZOI-UONOGXRCSA-N	259.692	1.921	30	1	CDEF	
C=C(CO)[C@@]12O[C@@H]1[C@]1(C)[C@@H](CCC[C@H]1C)C[C@H]2O	238738899	OPHJMMZAXAYHDF-NPEPDHPWSA-N	252.354	1.880	30	1	CDEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](CO)N(C(C)=O)[C@H]1C#N	95871817	HYFVXRWCMJTZGB-SWFNLMMOSA-N	270.332	1.918	30	1	CDEF	
N#Cc1cc(Cl)c2[nH]c(C[C@H](O)CC(=O)O)nc2c1	586889870	LVIPXVVUMRWCRV-ZETCQYMHSA-N	279.683	1.466	30	1	CDEF	
CC1(C)OB(c2ccc([C@H](N)N=O)cc2)OC1(C)C	957558479	XGYRCCHPOGKAFM-LLVKDONJSA-N	262.118	1.710	30	1	CDEF	
C=CC[C@@]12CCN(C)[C@@H](Cc3ccc(O)cc31)[C@@H]2O	169347103	PLDJUOIZEQTGBX-HRCADAONSA-N	259.349	1.827	30	1	CDEF	
C=CCCCCC[C@@H](O)[C@H](O)CC#CC#C[C@H](O)C=C	1554719	WNVDKDQMWFSCPI-BRWVUGGUSA-N	276.376	1.789	30	1	CDEF	in-man
CCOC(=O)C1=C(Cl)N/C(=C2\C=CC=CC2=O)N=C1	103917837	SJPNCKFTTKQVMD-XYOKQWHBSA-N	278.695	1.581	30	3	CDEF	
CC(/C=N/N=C(\S)N(C)C)=N\N=C(/S)N(C)C	100780162	BFPQXBXMEBQILW-JMQWPVDRSA-N	274.419	1.043	30	1	CDEF	
CN(C)C1=CC(=O)c2[nH]c(-c3ccccn3)nc2C1=O	26291261	AIHUPPAJUAAIFF-UHFFFAOYSA-N	268.276	1.296	30	1	CDEF	
O=C(O)[C@@H]1SC(c2ccccc2)=NN1C(=O)CCS	27519569	CUQIFDPNJSNYMY-NSHDSACASA-N	296.373	1.654	30	1	CDEF	
C[C@H](O)COc1ccc(NC(=O)CC[S+](C)C)cc1	27074553	IUQYIBNVBVMSGK-NSHDSACASA-O	284.401	1.653	30	1	CDEF	
CC=CC#CC#CC=C[C@H](O)CCCC[C@@H](O)CC(=O)O	2356452454	QLQYWVPPQFWJEF-JKSUJKDBSA-N	290.359	1.882	30	1	CDEF	
[N-]=[N+]=Nc1ccc([N+](=O)[O-])cc1[C@@H](O)P(=O)(O)O	26271405	WWRTVKJKNQYEOS-ZETCQYMHSA-N	274.129	1.705	30	1	CDEF	
C=C1[C@H](OC)O[C@@H]2C(C)=CC[C@H]3[C@@H]2[C@]1(O)C(=O)C[C@H]3C	2356644824	UXFPPZJZYMHBTF-RMZBXJNBSA-N	278.348	1.836	30	1	CDEF	
CC(=O)C1=C2C=C[C@](C)(O)[C@H](O)[C@@H]2[C@H](C(C)C)C1	2356823087	GITNNEAKNBOKRN-MHEUCROKSA-N	250.338	1.846	30	1	CDEF	
O=C1NOC(=O)/C1=C1/NC=C(C(F)(F)F)C=C1Cl	136412861	ZAAVWWKFQMVWFX-AATRIKPKSA-N	280.589	1.001	30	3	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CCC(=C)[C@@H](O)[C@@H](O)[C@H]12	525914810	DIYDAYLXSSIFKI-IHXQWUAKSA-N	264.321	1.492	30	1	CDEF	biogenic
O=C1C=CC(=CNNc2nc3ccccc3c(=O)[nH]2)C=C1	13130452	MZIWHBCNWYNWJI-UHFFFAOYSA-N	280.287	1.419	30	3	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H](CO)CC[C@H]12	2356410036	ZRKOWOWFJSHDPD-OKYSEWRISA-N	266.337	1.120	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@@H](O)CC(CO)=CC[C@H]12	2356413290	VYHNGQAYWSAIMN-MGPQQGTHSA-N	264.321	1.494	30	1	CDEF	
CC1=C(O)C(=O)[C@]2(O)C[C@@H]3C[C@](C)(C(=O)O)C[C@H]3[C@@]12C	2356584908	WWSCHJNVBFNZCH-TYWRASTISA-N	280.320	1.659	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@]34C[C@@H](O[C@H]4O)[C@H]12	2356688853	OURDJVKQQOPENX-HAJOPNNUSA-N	278.304	1.069	30	1	CDEF	
C=C[C@H]1CC(C)(C)CC1=C(CO)[C@@H](CO)CC(=O)O	2356766493	KQNVPAROHCWJQM-WDEREUQCSA-N	268.353	1.981	30	1	CDEF	
C=C(C)[C@@H]1C[C@@H](O)[C@@]2(C1)C(C)=CC(=O)[C@H](O)[C@H]2C	39079021	BLDKDCBSDHBTFV-BBIZWXPBSA-N	250.338	1.846	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@H]3[C@H](C=O)CCC[C@]3(C)C[C@H](O)[C@@H]12	40865213	MQRHMIQHZYPICC-YRTQZTBLSA-N	266.337	1.550	30	1	CDEF	
CO[C@H]1[C@]2(C)[C@@H](C)CCC[C@]2(O)C[C@]23OC(=O)[C@@H](C)[C@]12O3	238736577	RCRSNYJKAOYZJJ-WBIJKHACSA-N	296.363	1.621	30	1	CDEF	
C=C(C)[C@]1(C)SC(N[C@H]2C[C@H]3C[C@@H]2[C@H](O)C3)=NC1=O	299854223	WFICLEMGKJRCIU-SLVJWFQDSA-N	280.393	1.700	30	1	CDEF	
N#Cc1cc(-c2nc3ccc(C(=N)N)cc3[nH]2)ccc1N	587250042	RMTOYOMEJRWIGR-UHFFFAOYSA-N	276.303	1.968	30	1	CDEF	
C#CCNC(=O)C1=C[C@H](C)[C@@H](CCCO)[C@H](OCC)O1	13656499	LBVFVAMICIVAMZ-YWPYICTPSA-N	281.352	1.037	30	3	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@H](C)[C@H]21	100883296	YGMIBVIKXJJQQJ-JINVANLJSA-N	262.305	1.246	30	1	CDEF	in-vitro
CCNC(=O)[C@@H]1CCCN(C(=O)c2ccc(C#N)cc2)CC1	61902247	FDSMWYCUHUSYAB-CQSZACIVSA-N	299.374	1.937	30	3	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@@H]3[C@@H](O)[C@H]12	2356601374	UHIDZLOHKIJPTQ-FYPHCDFOSA-N	266.337	1.406	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C[C@H]3O[C@@]3(C)[C@H]21	34353436	AWOKZHPIYYRPJI-IIDCHLLASA-N	264.321	1.711	30	1	CDEF	
C/C=N/OCc1cc(OP(=O)(O)O)ccc1[N+](=O)[O-]	71318489	RBXQBBZBKINETL-WTDSWWLTSA-N	290.168	1.589	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CCC/C(C)=C/[C@H](O)[C@H]12	31156591	XEABPIAUWLXYNI-WTLYFTIBSA-N	264.321	1.494	30	1	CDEF	
C=CCON(C(=O)c1ccc([N+](=O)[O-])cc1)[C@H]1CC(=O)N1	653726630	QQFBQFSWHNRJBC-NSHDSACASA-N	291.263	1.001	30	1	CDEF	
CC1=C/C(=N\NC(N)=S)c2c(O)cccc2C1=O	169350138	GHMDFHSMDHIOLW-RIYZIHGNSA-N	261.306	1.072	30	1	CDEF	
N#Cc1cccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)c1	1857621092	IVOTXJWFZYQFCO-AWEZNQCLSA-N	294.358	1.677	30	1	CDEF	
N#Cc1nc(-c2ccc(-c3nc(C#N)c(N)o3)cc2)oc1N	1636844	FUIKFJDTHFOXPD-UHFFFAOYSA-N	292.258	1.904	30	1	CDEF	
CSCCCCC(=NO)SC[C@H](N)C(=O)O	2356311919	LOOVXQAHWKSBOP-ZETCQYMHSA-N	266.388	1.453	30	1	CDEF	
C/N=C1\C(O)=C(N2C[C@@H]2C)/C(=N\C)C(O)=C1N1C[C@@H]1C	100965450	GNTFLCMXHBYUOF-KTBBRBCBSA-N	276.340	1.089	30	1	CDEF	
C[C@H]1CN1C1=CC(=O)c2c(c(CO)c(C3CC3)n2C)C1=O	26397777	CBWQEUKUNAFQAG-RFXRWSEHSA-N	286.331	1.362	30	1	CDEF	
Cc1ccc2c(c1)C[C@@H](C(=O)O)N2C(=O)[C@H](C)CS	28261972	AZTDTNDNDGEVEX-SKDRFNHKSA-N	279.361	1.903	30	1	CDEF	
CC[C@H](C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/O	27558369	CWSPJRWQGMZCRK-MRXNPFEDSA-O	298.366	1.925	30	1	CDEF	
N#Cc1cccc(N2C[C@@H]3N=C(c4ccccn4)O[C@H]3C2)c1	64539485	UDDKMAVCHONARO-HOTGVXAUSA-N	290.326	1.987	30	1	CDEF	
CC(=O)O[C@H]1C[C@H]2/C(=C/[N+](=O)[O-])C(=O)[C@@]1(C)C2(C)C	195456114	ILQGVKFYAJGOKQ-DEOXLFPYSA-N	267.281	1.714	30	1	CDEF	
C=C([C@@H](C)C(C)=O)[C@]1(OC(C)=O)OC(=O)C=C1OC	80929157	MNZYWYKDSAVJSR-UHLUBPPHSA-N	268.265	1.114	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(O)[C@H]4O[C@H]4C[C@H](C)[C@@]3(C)C[C@H]12	238760621	CRWHZLPZSNOMFB-GAOZHDRXSA-N	264.321	1.423	30	1	CDEF	
C#CCCN1C(=O)[C@]2(CC(=C)C(=O)O2)c2ccccc21	653912836	DPFXIJMQOAAOSR-INIZCTEOSA-N	267.284	1.755	30	1	CDEF	
N#Cc1cc(Br)c2[nH]c(COCCN)nc2c1	587244462	GFZDXJQKONVDIE-UHFFFAOYSA-N	295.140	1.672	30	1	CDEF	
O=C1C(O)=C(O)O[C@@H]1[C@@H]1COC2(CCCCC2)O1	101246587	VXBCSXVPHPTEKK-OIBJUYFYSA-N	256.254	1.315	30	1	CDEF	
C=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2C[C@](C)(OC(=O)O)C[C@H]2[C@]13C	59778891	LCFUOWBIHPHLEN-BLYYJXBTSA-N	280.320	1.944	30	1	CDEF	
C[C@H](CS)C(=O)N(CC(=O)O)C1Cc2ccccc2C1	28257976	KSVRHWYBXURNCF-SNVBAGLBSA-N	293.388	1.633	30	1	CDEF	
O=C(NO)c1cc(O)cc(C(=O)NCc2ccccc2)c1	28820437	HOAHETZAQIEQFF-UHFFFAOYSA-N	286.287	1.441	30	1	CDEF	
COc1ccccc1CC[S@+](C)CC[C@H](N)C(=O)O	28262773	RFOIKRWTXUTCLS-HXPMCKFVSA-O	284.401	1.288	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@]3(O)CC=C(C)[C@@H]3[C@H](O)[C@@H]12	2356681837	HPZSJCMRNTUWNN-WPLOAARJSA-N	262.305	1.102	30	1	CDEF	
COc1ccc(OC)c(C(=O)C[n+]2ccn(C)c2)c1	26395609	VLCBHPYGVRZLOT-UHFFFAOYSA-N	261.301	1.213	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@@H]2O[C@@]23C=CC(=O)[C@H](C)[C@@]3(C)C1	86036284	UTOUNUZARCNPNR-ROUNMYMPSA-N	262.305	1.956	30	1	CDEF	
C#C/C=C/C[C@H]1O[C@@H]2C[C@H]1O[C@@H](CC)[C@H](O)C[C@@H]2O	143002084	UVRUJKKJLZZAJL-BKONYDDXSA-N	266.337	1.013	30	1	CDEF	
NC(=S)N/N=C1\CCCC[C@H]1[C@@H](O)c1ccncc1	2178320212	PSYQRMNLLWXMLP-JEWSQQGDSA-N	278.381	1.494	30	1	CDEF	
O=C(O)[C@H](NOCCS)c1c[nH]c2ccccc12	5889662	FJAWIBGKKKXXAL-LLVKDONJSA-N	266.322	1.745	30	1	CDEF	in-vivo
COc1ccccc1-c1ccc(C(=O)N=C(N)N)o1	13642635	YYDRXURXUXPSGT-UHFFFAOYSA-N	259.265	1.369	30	1	CDEF	
C=C[C@@H]1[C@H]2C=C(CO)C[C@]1(NC)c1ccc(=O)[nH]c1C2	205752861	CARBLNGQAWBJFV-HWWQOWPSSA-N	272.348	1.087	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC=C(C)[C@H](O)C[C@H]12	2356329423	DSLLZKBJCZBPHU-HVNMYJMUSA-N	264.321	1.733	30	1	CDEF	
C=C1CC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@]1(O)[C@H]1O[C@]12C	2356513001	NRGAJUGIHPEOKU-DKBJSJLHSA-N	262.305	1.692	30	1	CDEF	
CC1=C[C@@H](C)CC(=CCC2CC(=O)NC(=O)C2)C1=O	2356806061	VNNQYZLNEYSKDK-SECBINFHSA-N	261.321	1.911	30	1	CDEF	
O=C(NO)[C@H]1CCC(=O)N1Cc1ccccc1Cl	73295544	DBVRYQPCZBWOIA-SNVBAGLBSA-N	268.700	1.336	30	1	CDEF	
COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1	40423229	OEYXETAXVXPYMF-UHFFFAOYSA-N	298.346	1.561	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@@](C)(O)CC[C@H]3O	198547211	DGKQNKHPXPFURS-KVOBGNBSSA-N	264.321	1.326	30	1	CDEF	
CC1(C)OC(=O)C(c2nc3ccc(C#N)cc3[nH]2)=C1N	587255211	ITWJINVUSWXADV-UHFFFAOYSA-N	268.276	1.440	30	1	CDEF	
N#Cc1c[nH]c2nc(N)nc(-c3ccccc3O)c12	1772613532	YMEUOMLTMNBXJE-UHFFFAOYSA-N	251.249	1.784	30	1	CDEF	
CC/C(=N/OC)c1ccccc1NCC1=NCCN1	13438419	VNALJYKFTZMOJJ-PDGQHHTCSA-N	260.341	1.861	30	1	CDEF	
C=C[C@H]1CN(CC(=O)OC)S(=O)(=O)c2ccccc21	13661102	CEVSWUALZQGZCA-JTQLQIEISA-N	281.333	1.134	30	3	CDEF	
CC(C)(C)NC[C@H](O)COC1=CC=C[C@@H]2C(=O)C=CC=C12	102069656	UETBKZRMDLDRQY-STQMWFEESA-N	289.375	1.887	30	1	CDEF	
C[S+](C)CCC(=O)Nc1ccc(OCCCO)cc1	27074560	MUPSITZYVKLFNS-UHFFFAOYSA-O	284.401	1.654	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@](O)(C(C)C)[C@H](O)[C@@H]12	2356418982	CUHWMIOLJCBKOH-QRTUWBSPSA-N	254.370	1.862	30	1	CDEF	
CC(C)=C1C[C@@H]2[C@@H](CC[C@]2(C)O)C(CO)=CC1=O	2356678752	RXDNOEVQPBWPMH-LNSITVRQSA-N	250.338	1.992	30	1	CDEF	
CC1=C2C[C@@H]3[C@](C)(C=CC(=O)[C@]34CO4)C[C@@H]2OC1=O	2356821647	GDFMBPQUPSDMLT-DRABBMOASA-N	260.289	1.553	30	1	CDEF	
O=C(O)CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	2356857315	OLXHFTMUVUCFBM-UHFFFAOYSA-N	268.185	1.375	30	1	CDEF	
CC1=CC(=O)C([C@@]2(C)CC(=O)C(C)(C)[C@H]2O)=CC1=O	85842613	KHRRUNIMAKHJPR-UKRRQHHQSA-N	262.305	1.377	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2[C@H]1C[C@H](O)/C(C)=C\CC[C@@]1(C)O[C@H]21	195524612	RZUCCKARTVHQBW-SCILBIHGSA-N	264.321	1.733	30	1	CDEF	
N#Cc1cccc(CN2CC=C(CCC(=O)NO)C2=O)c1	95576311	URLUYQGDEGQTIF-UHFFFAOYSA-N	285.303	1.112	30	1	CDEF	
C=C1C(=O)O[C@@H]2C/C(C)=C/CC[C@@]3(C)O[C@H]3[C@@H](O)[C@H]12	238735030	ZMFCIMWRPFSUCY-MJRBCKRXSA-N	264.321	1.733	30	1	CDEF	
COC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1	299867638	QLFFRPDAMRNJNR-VGOFMYFVSA-N	266.326	1.422	30	1	CDEF	
N#Cc1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)ccn1	962926643	YIALHDNGLJDHHC-DZGCQCFKSA-N	297.289	1.781	30	1	CDEF	
COc1ccc(C/N=C(\N)NCCCN2CCCC2)cc1	13809068	CWTALOAQKPDLKW-UHFFFAOYSA-N	290.411	1.585	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C3CCC(=O)[C@@H]3[C@@H](OC(C)=O)[C@H]12	2356331928	VXBYUBODCSDROM-TUVASFSCSA-N	290.315	1.715	30	1	CDEF	
O=C(NO)[C@H]1COC(c2c(Cl)cccc2Cl)=N1	26938761	FURISCSUCPFOKP-SSDOTTSWSA-N	275.091	1.644	30	1	CDEF	
C/C(=N\c1ccc(O)cc1)C1C(=O)N(C)C(=O)N(C)C1=O	103235823	ZPZMPCWPLYUBHO-OVCLIPMQSA-N	289.291	1.151	30	1	CDEF	
Cc1ccccc1N(CC(=O)O)C(=O)[C@@H](C)CS	27727384	ULWKBNRILBHMRT-JTQLQIEISA-N	267.350	1.979	30	1	CDEF	
O=C(O)C#Cc1cc(Br)cc(C=CC(=O)O)c1	2356812189	BSNATECEALYKHU-UHFFFAOYSA-N	295.088	1.983	30	1	CDEF	
CCC#CCOC(=O)CNC(=O)c1csc(CC)n1	82072315	HMVPCRRAZRKXQM-UHFFFAOYSA-N	280.349	1.392	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@@H](O)C[C@H]3O)C[C@H]12	198547230	XCGRJSZSZBYZRC-DJEPCVJESA-N	264.321	1.326	30	1	CDEF	
C=C(C)[C@H](O)COc1cc2oc(=O)ccc2cc1O	238783699	HVLKZHRPBJQROY-LLVKDONJSA-N	262.261	1.814	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H]1O[C@@]12C	238748960	VHMXKQUYGYSNAU-RSYBWCDDSA-N	264.321	1.279	30	1	CDEF	
CCC[C@H]1NC(C#N)(C#N)[C@@H](CCC)NC1(C#N)C#N	19365706	BSUVUTZXPNGHHL-VXGBXAGGSA-N	270.340	1.089	30	1	CDEF	
C[C@@H]1C[C@@](C)(O)C/C(=C\CC2CC(=O)NC(=O)C2)C1=O	209762103	WAXVPLDGZOMSHG-KPHXOPGQSA-N	279.336	1.106	30	1	CDEF	
C[C@@H]1CC(=O)[C@@H]2[C@@H]1C[C@@]1(O)C(=O)C[C@@]2(C)[C@]1(C)C=O	2356401368	BAVVLAFUQDYDDC-JQCYMSOVSA-N	264.321	1.147	30	1	CDEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNCc1cccc(C#N)c1	2356300468	MEKZMTYOESBGFQ-BZSNNMDCSA-N	279.387	1.991	30	1	CDEF	
CCNC(=O)[C@]1(C)CCN(Cc2ccccc2C#N)C1	61902893	YRNWQUWWTXTUHT-MRXNPFEDSA-N	271.364	1.906	30	3	CDEF	
C=C1CC[C@@]2(O)C[C@H]1[C@@]2(C)[C@@H](O)C=CC(C)(C)O	2356805741	ZWKHMGLKAAWIBE-PAPYEOQZSA-N	252.354	1.782	30	1	CDEF	
Brc1cc(CO/N=C2\CN3CC[C@H]2C3)on1	26716266	SCQQIVKSLFMBIC-CFVJGLHSSA-N	286.129	1.645	30	1	CDEF	
CC[C@@H](C)C(=O)O[C@]1(C)C(=O)CC(OC)=C(C)C1=O	137501130	NYKNLDBQDASCRB-XLKFXECMSA-N	268.309	1.797	30	1	CDEF	
C[C@H]1Cc2c(O)c3c(c(O)c2[C@@H](C)O1)C(=O)C=C(O)C3=O	14827904	WMGFLDWAMSRVDZ-NTSWFWBYSA-N	290.271	1.941	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)C(=C)[C@@H]12	169545669	WYCIPDZFDDAEAC-QXALJWCJSA-N	260.289	1.166	30	1	CDEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2cccnc2)C1	1857594543	KDYQTPMWBYVOPQ-RKPNYOAGSA-N	277.324	1.229	30	1	CDEF	
C=C1C(=O)OC[C@@H]1[C@@H](O)C=C(C)CC(=O)C=C(C)C	2356457157	FQUMNEMBNIZUPZ-KBPBESRZSA-N	264.321	1.948	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CCC3=C[C@@H](OC3=O)[C@H]12	2356628764	DGBLJQVFQAOQQC-FDYHWXHSSA-N	276.288	1.037	30	1	CDEF	
CC#CC[C@]1(C(=O)OC)C(=O)NC[C@@H]1c1ccccc1	72136473	VDWAGNJFVLEVLC-CZUORRHYSA-N	271.316	1.473	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@@H]12	95098980	ZVLOPMNVFLSSAA-JPZSTLTFSA-N	262.305	1.246	30	1	CDEF	biogenic,in-vitro
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C=CO[C@@H]1C	587413075	PPDVHKSMFRPWPJ-PSLIRLAXSA-N	273.288	1.783	30	1	CDEF	
C[C@H](CS)C(=O)N[C@H](C(=O)O)c1ccc(O)cc1	1857634854	XFVAHOYBWXJSDW-XCBNKYQSSA-N	269.322	1.200	30	1	CDEF	
O=C(NO)[C@@H]1COC(c2[nH]c3ccc(F)cc3c2Cl)=N1	13474942	WFPJQNYGIZCKSO-QMMMGPOBSA-N	297.673	1.611	30	1	CDEF	
Cc1ccc(-n2c(N)c(C#N)c3[nH]nc(N)c3c2=O)cc1	5543634	WRCQTYRQPVWZCA-UHFFFAOYSA-N	280.291	1.058	30	1	CDEF	
C/C(=N\Nc1ccc(S(N)(=O)=O)cc1)c1ccccn1	13609404	NPFVCFSMBOSGJS-MHWRWJLKSA-N	290.348	1.565	30	1	CDEF	
COCc1n[nH]c2c1C1(CCSCC1)[C@@H](C#N)C(=N)O2	169689945	SGSPXWSHOCVIHS-QMMMGPOBSA-N	292.364	1.830	30	1	CDEF	
C=C1[C@H]2C[C@H](C[C@H]1O)[C@]2(C)C[C@H](O)C=C(C)C(=O)O	2356324710	TZBDOZMYJQQLLN-HVNMYJMUSA-N	266.337	1.732	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@]1(O)C=CC(=O)[C@@]21C	105113637	LLQCRTZROWMVOL-XAEXCIRESA-N	262.305	1.390	30	3	CDEF	
C=C[C@@H]1[C@H]2Cc3nc(O)ccc3[C@@]1(N(C)C)C[C@H](CO)C2	2356521985	SVHQLWFWHJQKLR-HPTBWKMGSA-N	288.391	1.921	30	1	CDEF	
C/C(=N\NC(N)=S)c1c(O)ccc2ccc(=O)oc12	40835358	BKOGPYGCVVUVLM-MKMNVTDBSA-N	277.305	1.056	30	1	CDEF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN([C@H]4O[C@H]42)[C@H]3C1)OCO5	84740469	NBBPSVPAQVFPHA-LTDQNJCQSA-N	299.326	1.551	30	1	CDEF	
C=C(C)[C@H](O)Cc1cc(C(=O)OCC)cc(O)c1O	238779710	FBWJQVPCOKDVIM-LLVKDONJSA-N	266.293	1.754	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@H]2O[C@]23C=CC(=O)[C@H](C)[C@@]3(C)C1	238748162	UTOUNUZARCNPNR-AGFYPYCWSA-N	262.305	1.956	30	1	CDEF	
C=C1[C@@H]2C[C@@H]2[C@]2(C)[C@H](O)[C@@]3(O)OC(=O)C(C)=C3C[C@H]12	238737977	LJLXBYGPGVKTBK-HSPPOUPDSA-N	262.305	1.141	30	1	CDEF	
C[C@H]1C[C@H](O)[C@H]2O[C@]23C[C@H]2OC(=O)[C@H](C)[C@H]2C[C@]13C	238743886	XSOCQYULFUMBRN-GQBBDEPQSA-N	266.337	1.503	30	1	CDEF	
C#CC[C@@H](C(C)=O)[C@]1(C)c2c(cnn2C)CCN1C	963953597	BJYPWBYKLGGBCI-DZGCQCFKSA-N	259.353	1.352	30	1	CDEF	
O=C(NO)c1ccc2c(c1)C(=O)c1ccccc1C2=O	1857539496	CNGWNOQUKFLVKK-UHFFFAOYSA-N	267.240	1.581	30	1	CDEF	
C[C@@]12C[C@@H](N/C(=N/C#N)N1)c1cc([N+](=O)[O-])ccc1O2	103174313	SAERLPDOTYRYDP-BXKDBHETSA-N	273.252	1.164	30	1	CDEF	
O=C1C(O)=C(O)O[C@@H]1[C@H]1COC2(CCCCC2)O1	101246582	VXBCSXVPHPTEKK-GMSGAONNSA-N	256.254	1.315	30	1	CDEF	
C#Cc1ccc2c(=O)c(C(=O)O)cn(-c3nccs3)c2n1	26187890	XKCNNNZSBUJVKV-UHFFFAOYSA-N	297.295	1.522	30	1	CDEF	
C=C[C@H](O)C#CC#C[C@@H](O)C=C[C@H](O)CCCCCC	2356598593	VAHRGQLBSHWDKX-GVDBMIGSSA-N	276.376	1.789	30	1	CDEF	
C=C1CC[C@@H]2O[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@H]2CC1=O	2356621277	USIVAPDVUIPNDQ-GVUJHPQVSA-N	262.305	1.941	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3CCC(=O)[C@@]3(C)[C@@H](O)[C@H]12	26488388	IOUNDPHKKPZPKB-XGZOAYLISA-N	264.321	1.470	30	1	CDEF	
C/C=C/C#CC#C/C=C/C=C/[C@H](CCO)OC(C)=O	238732568	XUKMJXPJQROFGG-SHGIFEKBSA-N	258.317	1.996	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)/C(C)=C\CC[C@@]1(C)O[C@H]21	299844488	RZUCCKARTVHQBW-MUJPGVEQSA-N	264.321	1.733	30	1	CDEF	
N#Cc1cc(-c2nc3c(O)nc(S)nc3[nH]2)ccc1N	587249965	QILHEENLHCTIII-UHFFFAOYSA-N	284.304	1.468	30	1	CDEF	
CON=C1CCN(Cc2ccc([N+](=O)[O-])o2)CC1	1857641935	AUXYASBCVZHLFS-UHFFFAOYSA-N	253.258	1.786	30	1	CDEF	
C=C(C)[C@H]1OC2=C(C(=O)c3ccccc3C2=O)[C@H]1O	5853722	XLBAEJKIEVPOMT-ZIAGYGMSSA-N	256.257	1.656	30	1	CDEF	biogenic,in-vitro
C[C@H]1C(=O)C2=C(C[C@](C)(CO)C2)[C@@](C)(O)C12CC2	13328504	YGFFPRMOBZCYOE-CUOATXAZSA-N	250.338	1.825	30	1	CDEF	
C[C@@H](c1ccccc1)[C@@H](CS)C(=O)NCC(=O)O	11688736	DWVAKFQCCFXMLC-GXSJLCMTSA-N	267.350	1.537	30	1	CDEF	
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]314	113131307	XYYVYLMBEZUESM-PUTMMCKPSA-N	297.354	1.709	30	1	CDEF	
COC(=O)[C@@H]1C(=O)C=C(NNc2ccccc2)C[C@@H]1C	26672269	KHQUMIYTOPATLG-HZMBPMFUSA-N	274.320	1.885	30	1	CDEF	
C[C@@H]1C(=O)C2=C(C=C3CC(C)(C)C[C@H]31)C(=O)O[C@H]2O	2356755468	NSHDJZUTLGURRX-MRCLBUSBSA-N	262.305	1.740	30	1	CDEF	
O=C1C=CC(O)(CCNC(=O)/C=C\c2ccccc2)C=C1	224213638	GBKHYRFDRRJFQO-SREVYHEPSA-N	283.327	1.632	30	1	CDEF	
CC(C)(O)[C@@H]1CC[C@@]2(C)C(=O)C=C[C@@](C)(O)[C@]2(O)C1	95910006	MDAKMXLLYBUBPC-KAOXEZKKSA-N	268.353	1.185	30	1	CDEF	biogenic,in-vitro
CC1=C2[C@@H](O)C[C@]2(C)[C@H]2C[C@](C)(CO)C[C@H]2C1=O	238756574	JMCRLYORYXAMMG-CDYMVBJSSA-N	250.338	1.681	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]2(C)[C@@H](O)CC1=O	257528619	RARZBOWMYCHUMB-TZBUPLKMSA-N	264.321	1.614	30	1	CDEF	endogenous,in-man
C=C1CC[C@@H]2[C@H](OC(=O)[C@]23CO3)[C@H]2C(=C)[C@H](O)C[C@@H]12	523041486	GMPWRYKQUPDTMN-WJLGXSQGSA-N	262.305	1.200	30	1	CDEF	biogenic
CCOC(=O)[C@H](C#N)/C(N)=C1/C(=O)O[C@@H]2CCCC[C@H]12	263591189	LQJMMPDAGYAKPD-DLRKYCOESA-N	278.308	1.018	30	3	CDEF	
CC(=O)NCCCCCN(O)C(=O)Cc1ccccc1	14721788	VNUNYEWQFJHQSI-UHFFFAOYSA-N	278.352	1.753	30	1	CDEF	
N#CCCCCCCn1cnc2c1NC=NC[C@H]2O	13807479	GYJDZFSPZKEWOT-LLVKDONJSA-N	261.329	1.844	30	1	CDEF	
N#Cc1nc(NCCCO)nc(Nc2ccccc2)n1	13831204	WYXZEDQAKFLBPM-UHFFFAOYSA-N	270.296	1.281	30	1	CDEF	
C/C(=N\NS(=O)(=O)c1ccccc1)c1cccc[n+]1[O-]	17196103	YTGXBYYEGSUPKD-SDNWHVSQSA-N	291.332	1.023	30	1	CDEF	
CCOc1cc(-n2ncc(C#N)c2N)nc(SC)n1	1018003	AJGBNNGQQZNQRW-UHFFFAOYSA-N	276.325	1.237	30	3	CDEF	
C[C@H](N)Cc1cc(-c2ccccc2O)nc(N)c1C#N	28366856	FCQJROZHCJNAHL-VIFPVBQESA-N	268.320	1.798	30	1	CDEF	
CCCCCCC=C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@H]1O	2356800468	RAFLDHZZPYXCPU-XCCSTKFXSA-N	254.326	1.957	30	1	CDEF	
O=[S@]1NC(Cc2ccc(Br)cc2F)=NO1	34489281	GPSGXHZXOQZHBR-HNNXBMFYSA-N	293.117	1.643	30	1	CDEF	
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CC=CCC1	95553182	ZLGBWNSEUWKLBJ-CHWSQXEVSA-N	275.352	1.221	30	1	CDEF	
COC(=O)/C=C\C#CC#C/C=C\COC(=O)C(C)C	238782751	ARJHCOWIKBCCDX-WGEIWTTOSA-N	260.289	1.478	30	1	CDEF	
CN(O)C(=O)CCC[C@H](c1ccccc1)P(=O)(O)O	299819781	BJAJYJPPRQEDDK-LLVKDONJSA-N	287.252	1.923	30	1	CDEF	
N#Cc1cccc2nc(CNC(=O)c3cscn3)[nH]c12	587028604	UDZDDHOKOFKUNW-UHFFFAOYSA-N	283.316	1.821	30	1	CDEF	
Nc1ccc(CCc2nc(CCC(=O)NO)cs2)cc1	1857580251	HHDSOEQPXTYNID-UHFFFAOYSA-N	291.376	1.949	30	1	CDEF	
CO/C(N)=N/S(=O)(=O)c1cccc2ccccc12	13808129	GHEHKKFEWHOYBT-UHFFFAOYSA-N	264.306	1.490	30	1	CDEF	
O=C1C=CC=C/C1=C\NNc1ncccc1[N+](=O)[O-]	15962086	BWIULTZCHYDCNW-CMDGGOBGSA-N	258.237	1.485	30	3	CDEF	
CC1(C)Oc2ccc(C#N)c(N3CCCC3=O)c2C[C@@H]1O	26845566	UDLLSTGYNPOHKO-ZDUSSCGKSA-N	286.331	1.759	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2N=CCCC2=O)[C@@H]1O	27557110	WSULGKFMDMJIFG-CABCVRRESA-N	299.330	1.739	30	1	CDEF	
CCC[C@@H](CS)C(=O)N[C@H](CSCC)C(=O)O	26498259	KSEIURSKBFNXNX-DTWKUNHWSA-N	279.427	1.655	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C3C[C@@H](O[C@H]3OC)[C@H]12	2356465420	RVQKTCMSRMXNIH-IXYNUQLISA-N	292.331	1.485	30	1	CDEF	
CCCCCCCC[C@H](O)C[C@@H](O)[C@@H](O)C(=O)OC	2356490517	LPKQGWADLRMPAX-YNEHKIRRSA-N	276.373	1.383	30	1	CDEF	
Cc1cn(Cc2ccc(CCC#N)cc2)c(=O)[nH]c1=O	28473125	RJGDAEZGHFNQQE-UHFFFAOYSA-N	269.304	1.350	30	1	CDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)NCc1ccc(F)cc1	35276502	GMLIKAZJCGOHNA-GFCCVEGCSA-N	282.315	1.610	30	1	CDEF	
COC1=C(C(C)C)C(=O)C=C(CC(C)(C)O)C1=O	473089672	SMZKLAUBVGDDTM-UHFFFAOYSA-N	252.310	1.782	30	1	CDEF	
C#Cc1cccc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c1	586879524	GSTTUKWLIOBCOE-UHFFFAOYSA-N	297.339	1.859	30	1	CDEF	
CC#CC#C/C=C1\C=C[C@@]2(CC[C@H](OC(C)=O)CO2)O1	13434700	MAHUDAPJBQCAMM-JEYQBLLFSA-N	272.300	1.922	30	1	CDEF	
C[C@H](c1ccccc1)[C@@H](CS)C(=O)NCC(=O)O	11688735	DWVAKFQCCFXMLC-MWLCHTKSSA-N	267.350	1.537	30	1	CDEF	
C=C1CC[C@H](C(C)(C)O)[C@@H]2C=C(C(=O)O)C[C@@H](O)[C@@H]12	2356323941	FXVAJBWMLGTBOJ-RVMXOQNASA-N	266.337	1.732	30	1	CDEF	
C=C1[C@H](O)[C@H](O)CC(C)(C)[C@@]12CC=C(CO)CC2	2356335941	HLOIDCWKBJKBMD-VNHYZAJKSA-N	252.354	1.783	30	1	CDEF	
COC1=CC(=O)c2c(c(CO)c(C)n2C2CC2)C1=O	26975523	PFGYSGGDSPSARJ-UHFFFAOYSA-N	261.277	1.533	30	1	CDEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc2c(c1)OCO2	2356454900	APLXYHQZRWARLP-JYJNAYRXSA-N	298.386	1.849	30	1	CDEF	
CSc1nc(-c2cccc(O)c2O)c(C#N)c(=O)n1C	72180751	XXTNQXFPAHKIDP-UHFFFAOYSA-N	289.316	1.452	30	1	CDEF	
C[C@@H]1C[C@H](O)C2=C(COC2=O)[C@]23O[C@H]2C(C)(C)C[C@H]13	1911584672	GLJCJJVIBNRJOD-ZXCSVUAESA-N	264.321	1.424	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@@H](O)CC(C)=O)=CC[C@H]12	238754052	FVJAKCWZKUQZHO-ZLCVWYCYSA-N	264.321	1.781	30	1	CDEF	
CO/C(N)=N/S(=O)(=O)c1cc(Cl)cc(Cl)c1O	13808122	NUTUALRYAQMLKN-UHFFFAOYSA-N	299.135	1.349	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@@H]1O	2356537625	ZEZFRBHOAWDOET-FTWLFHFGSA-N	266.337	1.813	30	1	CDEF	
CC#CC#CC=C1O[C@]2(CCCCO2)[C@H](O)[C@H]1OC(C)=O	2356551471	GSEJYTXIPBKHKH-ARFHVFGLSA-N	290.315	1.117	30	1	CDEF	
NC(N)=N/N=C/c1c(-c2cccs2)nc2n1CCS2	29133688	JBQDIFPJLUPHCD-MKMNVTDBSA-N	292.393	1.325	30	1	CDEF	
CC1=C2C[C@@H]3[C@](C)(C=C[C@H](O)[C@]34CO4)C[C@@H]2OC1=O	2356609846	AISWISKDODQMAG-OEMOEHNSSA-N	262.305	1.344	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)C[C@H](O)[C@H](C(C)(C)O)C[C@@]12O	2356737239	FJPRABNPMYDAOJ-AYRXBEOTSA-N	268.353	1.185	30	1	CDEF	
CCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO	219965358	QDBLJDVWLXPWOQ-MJBXVCDLSA-N	261.406	1.559	30	1	CDEF	in-vitro
N#Cc1c(-c2ccccc2)[nH]c2nc(N)[nH]c(=O)c12	45300976	VQYNAWQVXOOXHS-UHFFFAOYSA-N	251.249	1.372	30	1	CDEF	in-vitro
C=C1CC[C@H]2[C@@H](C)C(=O)O[C@H]2[C@@H](O)[C@@]2(C)CC[C@@H]1O2	45097266	XJRRUWSFQFWDFM-NQHOMTGGSA-N	266.337	1.813	30	1	CDEF	in-man
CC(C)C[C@H](NC(=O)C1CCC(C)CC1)C(=O)NCC#N	82065217	FNOTZPXETGGDJX-RUXDESIVSA-N	293.411	1.983	30	1	CDEF	
C[C@H]1CC[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@]2(C)C(=O)C(=O)C=C12	238776333	DPIKSIZUTSSASG-LZNGXQNUSA-N	262.305	1.679	30	1	CDEF	
C=C1CC[C@@H](O)/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1	238739931	SWSLGFOBHAQXHO-WORRVTGWSA-N	264.321	1.492	30	1	CDEF	
O=C(C[C@@H](O)c1ccc(Cl)c(Cl)c1)NO	96931647	FLLNJABKBTYQGF-MRVPVSSYSA-N	250.081	1.922	30	1	CDEF	
C/C=C/C#CC#CC#C/C=C/[C@H](CO)OC(=O)C(C)C	238773757	RFSVINRTVSTZCD-OAAGCRRHSA-N	270.328	1.689	30	1	CDEF	
C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]1C(=C)CO	257386631	BJNRYKWHTCAVLA-XTXFXJEVSA-N	266.337	1.286	30	1	CDEF	
O=CCCc1cc2c(O)nc(O)nc2nc1C1CC1	587562029	NUBJUOKBDOSAGH-UHFFFAOYSA-N	259.265	1.445	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12	15060205	YGMIBVIKXJJQQJ-WBIQLVQUSA-N	262.305	1.246	30	1	CDEF	biogenic
C=C(C(=O)OC)C1=CC=C(C)[C@H](O)CC[C@@]2(C)O[C@H]2C1=O	2356400804	KNPCPDRRJCEGQP-IVMMDQJWSA-N	292.331	1.470	30	1	CDEF	
O=C1C=C(NC(=O)c2cccnc2)c2ccccc2C1=O	103173304	NAKAJDNDPXBBGP-UHFFFAOYSA-N	278.267	1.618	30	1	CDEF	
C#CC=CC[C@@H]1O[C@H]2C[C@H]1O[C@H](CC)[C@@H](O)C[C@@H]2O	2356379449	UVRUJKKJLZZAJL-RODWMJHOSA-N	266.337	1.013	30	1	CDEF	
C=CCO/N=C(\C#N)C(=O)NCC1=NO[C@H](C(C)(C)C)C1	26168193	LLIOFIGHPBXPTA-HWQJWEFDSA-N	292.339	1.376	30	1	CDEF	
N#Cc1ccnc(Nc2ccc([C@H]3CNCCO3)cc2)n1	149960304	WWVWODRRBHAJLP-CQSZACIVSA-N	281.319	1.753	30	1	CDEF	
C[C@@H]1CC(=O)C2=C(O1)c1c(cc(O)c(O)c1C(=O)O)OC2	147343798	WYOWYUFYWZWWCA-RXMQYKEDSA-N	292.243	1.277	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@]12O	238783407	ZEJMFSMFHZMJCC-LTDFUNFTSA-N	264.321	1.614	30	1	CDEF	
COC(=O)c1c(C)nc(C)c2c1C(=O)C(Cl)=C(N)C2=O	1857771774	LNJJQSBMTLVBMR-UHFFFAOYSA-N	294.694	1.273	30	1	CDEF	
Cc1cc(C)c(C#N)c(OC[C@H](O)CNC(C)(C)C)n1	169316111	RZNOCVSOWXPLTO-GFCCVEGCSA-N	277.368	1.698	30	1	CDEF	
COc1cc2c3c(c1OC)C(=O)C(=O)C1=C3N(CCC1)CC2	1647678	VMUFXODGFRIDFQ-UHFFFAOYSA-N	299.326	1.832	30	1	CDEF	
C=C(C)CN1CCN(CC(C)C)[C@H](C2=NCCN2)C1	58519714	ZJDRSUUTIHVPBM-AWEZNQCLSA-N	264.417	1.206	30	1	CDEF	
O=C1C=CC=C/C1=C1/NSN=C1C(=O)N1CCCCC1	104030875	PQRQJWSDNURNOR-BENRWUELSA-N	289.360	1.556	30	3	CDEF	
CCCNC(=O)[C@@]1(C)CCN(C(=O)c2cccc(C#N)c2)C1	61898072	GWQBYBYYNUGAIN-KRWDZBQOSA-N	299.374	1.937	30	3	CDEF	
C=C1C[C@H](O)[C@@H]2[C@@H]3[C@H](CC[C@]2(C)O)[C@@H](C)CC(=O)[C@@]13O	2356436964	BTLLXBBHLLVWER-YYTYJEQHSA-N	280.364	1.041	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@H](C)C=CC[C@]1(C)O[C@H]21	2356553457	AEHSJDJDLXZRFR-BUDSIXETSA-N	264.321	1.589	30	1	CDEF	
C=C1C(=O)O[C@@H]2C(C)=C[C@H](OC(C)=O)C[C@]3(C)O[C@H]3C[C@@H]12	2356643651	ANQMUIJXUXKAPB-IPVBOJNNSA-N	292.331	1.914	30	1	CDEF	
C=C(C)[C@H](Cc1cc(C(=O)OC)cc(O)c1O)OC(C)=O	2356653652	NWRXYNLVEXURIO-ZDUSSCGKSA-N	294.303	1.935	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@]3(O)CC=C(C)[C@@H]3[C@H](O)[C@H]12	2356681835	HPZSJCMRNTUWNN-FTQJZPFOSA-N	262.305	1.102	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(CO)=C[C@@H](O)[C@H]12	2356683487	WMFCEEAYDCXJCA-MCIONIFRSA-N	264.321	1.494	30	1	CDEF	
CN(C)Cc1cccc(-c2csc(N=C(N)N)n2)c1	27631252	DFGJJYBOHIOGTE-UHFFFAOYSA-N	275.381	1.777	30	1	CDEF	
N#Cc1c2c(n3ccccc13)C(=O)c1cnncc1C2=O	64553633	DQNDJKFDPIXIGT-UHFFFAOYSA-N	274.239	1.376	30	1	CDEF	
CC1(C)C=CC(=O)[C@@]23C(=O)O[C@H]4OCC(=CC[C@@H]12)[C@H]43	34486142	CJZUKWREGMGONS-NFOTXUCKSA-N	260.289	1.614	30	1	CDEF	
C/C=C/C(=O)OCC1=C[C@H](O)[C@@H](C(C)C)CC1=O	96911441	ZCKJMSMJWXITFC-FVKZJRLBSA-N	252.310	1.638	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](OC(C)=O)[C@H]3[C@@H](O)[C@H]12	238756367	HJMKZIGEGUFLFR-ZJWOIPNTSA-N	294.347	1.443	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)C(=C)[C@H](O)[C@@H]1O[C@@H]13	238774074	RMIMNBLRCNPIII-OZUBVYLBSA-N	262.305	1.199	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)[C@H](O)c1cccc(F)c1-2	299840250	WKISPCMVNQYOAX-CYBMUJFWSA-N	285.278	1.301	30	1	CDEF	
O=C(NO)[C@H]1COC(c2ccc(F)c(C(F)(F)F)c2)=N1	13474896	GXXKFVYNHMJXFV-MRVPVSSYSA-N	292.188	1.495	30	1	CDEF	
C[C@]12CC/C(=N\N=C(N)N)C=C1CC[C@@H]2/C=C/[N+](=O)[O-]	13558598	MNYNWADRTDKAHE-WGYSMXQXSA-N	277.328	1.543	30	1	CDEF	
C=C1C(=O)C2=C(C[C@](C)(C(=O)O)C2)[C@](C)(O)C12CC2	14499256	XVLXBOQONSPNGH-KGLIPLIRSA-N	262.305	1.838	30	1	CDEF	
CC1=C[C@H]2[C@H](CC1=O)[C@](C)(O)CC[C@H]2[C@H](C)CO	2356323232	AUAYNTTZEATGKB-GEJOOGBSSA-N	252.354	1.927	30	1	CDEF	
C[C@@]12C[C@@H](N/C(=N/C#N)N1)c1cc(Cl)ccc1O2	103175308	CHBOCPVISOIXBY-BXKDBHETSA-N	262.700	1.910	30	1	CDEF	
CC=CC(=O)c1c(OC)cc(O)c(CCO)c1O	2356431811	GNDVCQFUDGNBTR-UHFFFAOYSA-N	252.266	1.400	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(CO)o1	2356832371	IAQOOGLHZIGFIE-HZSPNIEDSA-N	274.364	1.205	30	1	CDEF	
[CH2-]c1c2c(C)nc(OC)c(C#N)c2nc[n+]1CCC	72124663	GBRSGIPVOYNRTE-UHFFFAOYSA-N	256.309	1.698	30	1	CDEF	
CC(=O)C1=CC[C@H](c2ccccc2)N(S(C)(=O)=O)C1	72137493	DBNSPAYKRCNJFB-CQSZACIVSA-N	279.361	1.908	30	3	CDEF	
CN1[C@H]2CC(OC(=O)c3c[nH]c4ccccc34)C[C@@H]1[C@H]1O[C@@H]21	38689567	NVYPANNIKFKQTB-QAXBPBEHSA-N	298.342	1.937	30	1	CDEF	
O=C(O)c1ccc([C@@H]2C(=O)N(O)[C@@H]3C=CC[C@@H]32)cc1	5497546	IBJUNFZFIQHTSG-TUAOUCFPSA-N	259.261	1.645	30	1	CDEF	
N#CC1(NC(=O)c2cc([N+](=O)[O-])c3cccnc3c2O)CC1	1857757321	NIKQTIUGPSGCNZ-UHFFFAOYSA-N	298.258	1.635	30	1	CDEF	
N#Cc1c(-c2ccco2)[n+]([O-])c2cc(F)c(F)cc2[n+]1[O-]	58512481	PKJAXMYAINXTTQ-UHFFFAOYSA-N	289.197	1.516	30	1	CDEF	
C=CCOC(=O)C1=CS[C@H]2[C@@H]([C@@H](C)OC(C)=O)C(=O)N12	27520484	IBHUWZMXRJUZQD-VHRDEZTHSA-N	297.332	1.040	30	1	CDEF	
N#Cc1c2c(c3nncn3c1SCC(N)=O)CCCC2	66112646	UAORXQMADMARMQ-UHFFFAOYSA-N	287.348	1.057	30	1	CDEF	
CSCCCC/C(=N/O)SC[C@@H](N)C(=O)O	62238490	LOOVXQAHWKSBOP-SSWSSYNGSA-N	266.388	1.453	30	1	CDEF	in-vitro
COC(=O)c1ccc2nc(-c3cnc(C#N)s3)[nH]c2n1	587022786	YMJVNDCQHNPADQ-UHFFFAOYSA-N	285.288	1.740	30	1	CDEF	
C=CCC1([C@@H](C)C(C)(C)C)C(=O)NC(=O)NC1=O	169341538	IJHCXBJUGZNWBK-QMMMGPOBSA-N	252.314	1.597	30	1	CDEF	
CC(C)c1c(-c2cncnc2)[nH]c2c(C#N)cnn2c1=O	1857567355	BNRVTPFDIWJADC-UHFFFAOYSA-N	280.291	1.475	30	1	CDEF	
C=CCOC1=C(OCC=C)[C@H]([C@@H]2COC(C)(C)O2)OC1=O	1646916	NUEFTURFZQMGGL-QWRGUYRKSA-N	296.319	1.680	30	1	CDEF	
O=c1cn[nH]c(=S)n1/N=C/c1c[nH]c2ccccc12	102957251	XJFQGWBNMVUWLL-GIDUJCDVSA-N	271.305	1.664	30	1	CDEF	
O=C(C[C@@H](Cc1ccccc1)C(=O)O)C[N+](=O)[O-]	101291426	GEQIKNXZXMJCDZ-SNVBAGLBSA-N	251.238	1.166	30	1	CDEF	
COc1cc2nc(N(N)CCC#N)oc2cc1OC	29415050	QGNICXCLAKYYDM-UHFFFAOYSA-N	262.269	1.439	30	1	CDEF	
O=C(CC1=CCCN(Cc2ccccc2)C1=O)NO	28645154	MAHGABIYEQDSDU-UHFFFAOYSA-N	260.293	1.241	30	1	CDEF	
C[C@@H]1CC(=CC[C@@H](CC(N)=O)CC(=O)O)C(=O)[C@H](C)C1	2356513204	VUHCEJPYCQSKEW-AXFHLTTASA-N	281.352	1.904	30	1	CDEF	
C=C1[C@H]2CC[C@](O)(CO)[C@@H](CO)[C@]2(C)CC[C@H]1C	2356728515	LZORNOZYYPWODR-LFHLZQBKSA-N	254.370	1.721	30	1	CDEF	
C[C@@H]1C(=O)C=C2[C@@H]1[C@@H]1[C@H](CC[C@]2(C)O)[C@@]1(C)CO	2356795012	LQOMZJVJJRAEIR-FKCIBCMVSA-N	250.338	1.537	30	1	CDEF	
C=CC[C@@H](NC(=O)Cc1ccccc1)C(=O)NCCC	36389122	ORSAIDMQMOKQJR-CQSZACIVSA-N	274.364	1.816	30	3	CDEF	
C=CCn1c(=O)c(NCC(C)C)c2n(c1=O)[C@@H](C)CN2	82211513	RMLDJYQKGROZQO-JTQLQIEISA-N	278.356	1.250	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H](O)C=C(C)[C@@]12O	238740136	ZIIYRANJNODLOF-TZQJONAQSA-N	262.305	1.246	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)C(=O)[C@@H]3C[C@H]12	238754917	XGQQKXZSTGPMRZ-AYDOGRCQSA-N	250.294	1.224	30	1	CDEF	
CC(=O)O[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C	238742065	VALKJGMEKDUNBP-UBVLEBKSSA-N	252.310	1.614	30	1	CDEF	
C#CCN1CCC2(CC1)Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587434603	BJUCRVBAZBXSQJ-CQSZACIVSA-N	297.354	1.910	30	1	CDEF	
C=C(C)n1c(=O)n(C(C)=O)c2cc([N+](=O)[O-])ccc21	1857639131	WLOAEIAOPUXMCC-UHFFFAOYSA-N	261.237	1.862	30	1	CDEF	
COC(=O)/C=C\C(C#N)(C#N)/N=C\c1ccc(OC)cc1	102815850	ZDMDZPQMOOBVIE-JCYFTNJKSA-N	283.287	1.629	30	3	CDEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2nncs2)cc1	26493339	KBZKSOIIJUSGER-UHFFFAOYSA-N	298.349	1.561	30	1	CDEF	
CC[C@@H](C#Cc1ccccc1)OC[n+]1ccn(C)c1/C=N/O	27558371	CWSPJRWQGMZCRK-INIZCTEOSA-O	298.366	1.925	30	1	CDEF	
CCOC(=O)C1=C(N[C@H]2C[C@@H]2c2ccccc2)OCC1=O	29555585	IPBVXNACNULKOS-NEPJUHHUSA-N	287.315	1.506	30	1	CDEF	
CC1=C2C[C@]3(C)[C@H](C)[C@H](O)C[C@@H]4O[C@@]43C[C@H]2OC1=O	2356533917	DTFLWGYQSOHSGD-CESCGJFKSA-N	264.321	1.567	30	1	CDEF	
CC#CC#CC#CC#CC=C[C@H](O)COC(=O)CC(C)C	2356709348	ZPXMCKVFQHHNIF-KRWDZBQOSA-N	282.339	1.526	30	1	CDEF	
CO[C@@H]1[C@@H](O)CC[C@](O)(C=O)[C@H]1[C@@]1(C)O[C@H]1CC=C(C)C	27098657	TZRRSJQRYUDZPT-DERJNBNXSA-N	298.379	1.216	30	1	CDEF	
C=C(C)C[C@H](C(=O)NCc1ccccc1)N1CCOCC1	32602490	RMHXNMCOTGHYFG-MRXNPFEDSA-N	288.391	1.970	30	3	CDEF	
OCC1(CO)CS/C(=N\c2ccc(F)c(F)c2F)N1	38286197	PLVDAABQUWKALT-UHFFFAOYSA-N	292.282	1.151	30	1	CDEF	
N#C[C@@H]1CS[C@H]2C[C@](N)(C3CCCCC3)C(=O)N21	43078356	CAMLZTDVTFZZAJ-MDZLAQPJSA-N	265.382	1.462	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(CO)C[C@H](O)[C@@H]12	238747011	DSZNCHPAIJSYBX-REWJHTLYSA-N	262.305	1.104	30	1	CDEF	
CCO/N=C1\CCN(C(=O)c2ccc([N+](=O)[O-])o2)C1	1857767654	PIAMGWFPBJITDR-XYOKQWHBSA-N	267.241	1.426	30	1	CDEF	
O=[N+]([O-])c1ccc(/C=N/Nc2ccnc3ccnn23)o1	169347796	KQNPDKLGQOZXAU-NTUHNPAUSA-N	272.224	1.677	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@H](O)C[C@@H](O)[C@@H]2C1	2356331450	JDGJBTMARDZISJ-YGEZULPYSA-N	254.326	1.565	30	1	CDEF	
N#Cc1cc(C#N)cc(-n2nnc(-c3ccccn3)n2)c1	28528734	CMJKPYFVGQXQCW-UHFFFAOYSA-N	273.259	1.468	30	1	CDEF	
Brc1cccc2[nH]nc(N=C3NCCN3)c12	66165966	WIEFBFBNNLDQKA-UHFFFAOYSA-N	280.129	1.506	30	1	CDEF	
COC(=O)[C@H]1C(=O)C=C(NNc2ccccc2)C[C@@H]1C	26672265	KHQUMIYTOPATLG-IINYFYTJSA-N	274.320	1.885	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@H]2C=C(C)[C@H](O)C[C@@H]1O	2356498874	LLPYDSMSNNUQCD-YHQUGGNUSA-N	266.337	1.572	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H]1O[C@@H]1C(C)=CCC[C@]1(C)O[C@H]21	2356628241	MJRBWIWRIAWODS-BBWHYJIMSA-N	262.305	1.749	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@H]1CC(=O)C(=O)[C@@]12C	2356663703	RCOALPWBATXWSR-SNRNQZCDSA-N	262.305	1.679	30	1	CDEF	
O=C(O)CC1=C[C@H](NC(=O)Cc2ccccc2)CC1=O	26396996	WKTVXMZTBBMADG-LBPRGKRZSA-N	273.288	1.088	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H]3OC(=O)[C@H](C)[C@H]3[C@@H](O)[C@@H]12	85890132	BBEPGWFWXZIKER-WLWLIVMJSA-N	262.305	1.390	30	1	CDEF	
CCOC(=O)[C@H](C#N)/C(N)=C1/C(=O)O[C@@H]2CCCC[C@@H]12	263591192	LQJMMPDAGYAKPD-YUKQGTDISA-N	278.308	1.018	30	3	CDEF	
COc1cc2c3c(c1)O[C@@]1(C(=O)C=CN[C@@H]1C)[C@@H](C2)C3=O	587438467	FWKBDBJUMOABGM-OEODGHQXSA-N	285.299	1.256	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cc(O)nnc1O	587903235	NCTHVKQDSZMGOM-UHFFFAOYSA-N	276.679	1.950	30	1	CDEF	
N#Cc1ccc(-c2nc3cnnc(O)c3[nH]2)cc1F	587143128	LCTQNOBGOAGMKQ-UHFFFAOYSA-N	255.212	1.736	30	1	CDEF	
COC1=C(N)C(=O)c2nc(-c3ccccn3)ccc2C1=O	29554053	ZELOUZWBTZRZCJ-UHFFFAOYSA-N	281.271	1.339	30	1	CDEF	
C=C(C)[C@]1(O)CC[C@@]23CO[C@@H](C2)[C@](O)(C(=O)O)CC[C@H]13	2356857767	SMLOBFXLRPFWMO-RCZQDCHWSA-N	282.336	1.088	30	1	CDEF	
CCn1cnc2c(NCCc3cccnc3)nc(C#N)nc21	36380500	QTMQCIZVGZBCJM-UHFFFAOYSA-N	293.334	1.767	30	3	CDEF	
CC1=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@H]3CC[C@]2(C)C=CC1=O	38303201	GYBXUSIMYWFSFV-VHIFSBLJSA-N	262.305	1.535	30	1	CDEF	
C[n+]1ccn(COCC[Si](C)(C)C)c1/C=N/O	195162715	UOIRDXKLTJWWDS-UHFFFAOYSA-O	256.402	1.433	30	1	CDEF	
N#Cc1ncnn1C(=O)c1cc(O)nc2ccccc12	1857593989	XXKVMXDKVFFSCX-UHFFFAOYSA-N	265.232	1.092	30	1	CDEF	
C=CCNC(=O)[C@@H]1Cn2c(cc3ccccc32)C(=O)N1	1772580540	OAFPKZUNZVFAIK-NSHDSACASA-N	269.304	1.056	30	1	CDEF	
CS(=O)(=O)c1cc(Cl)ccc1/C=C/C(=O)NO	14980474	ILXSBXNSALESLV-HWKANZROSA-N	275.713	1.262	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)[C@H](O)CC[C@@](C)(O)[C@@H]2C1	40828250	PZBDZGWRGBSTOL-URFZWBKFSA-N	268.353	1.956	30	1	CDEF	biogenic,in-vitro
N=C(N)N/N=C\C(=O)Nc1ccc(Cl)c(Cl)c1	45168010	BCJCXCJVGYRXAD-CPSFFCFKSA-N	274.111	1.401	30	1	CDEF	
C=C[C@]1(C)C[C@]2(O)OC(=O)C(C)=C2C[C@H]1C(=C)C(=O)O	85847099	LCYXSLKTAYHKQA-VQISRLSMSA-N	278.304	1.791	30	1	CDEF	
O=C1C=C(NCCCN2CCCC2=O)c2ccccc2C1=O	473152442	UCRVSHWQVZXILW-UHFFFAOYSA-N	298.342	1.395	30	1	CDEF	
CC1(NC(=O)c2ccc(C#Cc3ccccn3)cn2)COC1	96933573	ATFFWYBVANVLPH-UHFFFAOYSA-N	293.326	1.395	30	1	CDEF	
Oc1nc(O)c2ccc(/C=N/Nc3ccccc3)nc2n1	587552992	DOWDBFHSBAAGFW-OVCLIPMQSA-N	281.275	1.882	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccccc2)nn1	169310682	CXRDIYCIXJOTBY-ZDUSSCGKSA-N	281.319	1.460	30	1	CDEF	
C=CCNC(=O)N1C[C@H](C)C(=O)Nc2ccccc21	1636832	ZXIBKDQWFZDUMS-JTQLQIEISA-N	259.309	1.977	30	1	CDEF	
C=C1[C@H](O)CC=C(C)[C@H](O)[C@H](O)[C@H]2[C@H]1CC2(C)C	2356580100	OHURBGRPTJSBFL-MQLXINIDSA-N	252.354	1.638	30	1	CDEF	
C=CCCCCC/C=C\[C@@H](O)C#CC#C[C@@H](O)[C@H](C)O	66263251	BEZRAMBFCSSHHE-YSTOOBKUSA-N	276.376	1.789	30	1	CDEF	
N#C[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1cccs1	49110208	RIPMAEFOLLJUOL-ZFWWWQNUSA-N	299.399	1.869	30	1	CDEF	
C=C1CC[C@@H](O)/C(C)=C/[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@@H]1O	238770959	VROLYSQPOBJAOX-LRCYEHMZSA-N	266.337	1.572	30	1	CDEF	
C[S@@+](N)(=O)c1ccc2ccc3nc(C(=O)O)cn3c2c1	377836283	ZEJHFZFRKUVSMZ-HXUWFJFHSA-O	290.324	1.548	30	1	CDEF	
CCCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1	299865852	ODEZPPMMWRMHCO-CXUHLZMHSA-N	278.381	1.982	30	1	CDEF	
C=CC[C@@](C)(N)c1nc2cc3nc(O)[nH]c3cc2[nH]1	587257656	IUSVUGUFQLMVGJ-CYBMUJFWSA-N	257.297	1.895	30	1	CDEF	
CNC(=S)N/N=C(/C)c1ccc(OC)cc1O	5842523	FPZBHJNCBMQKKI-QPEQYQDCSA-N	253.327	1.219	30	1	CDEF	
N=C(N/N=C/c1nc2ccccc2o1)c1cnccn1	1657985	AJGIVPALLOUAFZ-CAOOACKPSA-N	266.264	1.567	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@@H]1C(=O)C=C1CO[C@@H](O)[C@@]12O	2356334410	FYRPLGHPNVTMAH-GBOPCIDUSA-N	266.337	1.408	30	1	CDEF	
CCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccco1	103278250	GWUPVWWIGOYSHS-UHFFFAOYSA-N	272.260	1.992	30	1	CDEF	
CO/C(O)=N/C1=NC[C@@H](c2ccccc2Cl)CN1	27757394	FUUDDYOMUSUIQA-UHFFFAOYSA-N	267.716	1.943	30	1	CDEF	
COc1ccc(C2=CNN/C2=C2\C=CC(=O)C=C2O)cc1	103658483	HJLVIKNTSOQRGH-DTQAZKPQSA-N	282.299	1.979	30	3	CDEF	
C=C1C(=O)OC[C@H]1[C@@H](O)C=C(C)CC(=O)C=C(C)C	2356457158	FQUMNEMBNIZUPZ-KGLIPLIRSA-N	264.321	1.948	30	1	CDEF	
C=C[C@](C)(O)CC=C[C@](C)(O)CC[C@@H](O)C(C)(C)O	2356677514	SCUYRRFTLQHOND-SNPRPXQTSA-N	272.385	1.533	30	1	CDEF	
C=C(CC[C@@H](O)CO)C(C)(C)CCC(=O)[C@@H](C)O	2356823206	GJRFVJFIPCWZJC-VXGBXAGGSA-N	258.358	1.432	30	1	CDEF	
C/C(O)=C1/C(=O)N[C@@H](Cc2ccc(Cl)cc2)C1=O	103198248	UTNRARNHWKBMPB-QBQSQJOESA-N	265.696	1.782	30	1	CDEF	
C[C@@H]1C[C@@H]2OC(=O)C[C@@H]2C[C@]2(C)[C@H](O)[C@@H]3O[C@@H]3[C@H]12	2356427403	YXFABSNZCFIHIF-RDBNVJDMSA-N	252.310	1.112	30	1	CDEF	
C=CCOc1cccc(C(=O)OC[C@H](O)CNC(C)C)c1	25972949	LRJZIDRWIUUDOT-CQSZACIVSA-N	293.363	1.767	30	1	CDEF	
C=C[C@](C)(O)CC[C@H](O)[C@@](C)(O)CCC=C(C)CO	2356564439	OXUCICPIXVUUAY-KKUMJFAQSA-N	272.385	1.534	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@H](O)C[C@H]12	2356567067	GFWMTZUEXNGCDX-XLFUENPSSA-N	264.321	1.733	30	1	CDEF	
Clc1cc(CO/N=C/[C@H]2CN3CC[C@H]2C3)on1	49175292	ZGYHZZRFXSSHRE-QUSPPSHISA-N	255.705	1.782	30	1	CDEF	
C#C[C@@H](O)[C@@H](O)C/C=C/[C@@H]1CC[C@@H](CC)[C@@H]2CCCN12	238779388	BJZNKVVNWYSPBY-YXJVKMGSSA-N	277.408	1.941	30	1	CDEF	
O=C(CC[C@@H](c1ccccc1)P(=O)(O)O)NO	96284891	AXSYMYWFEVETHK-VIFPVBQESA-N	259.198	1.191	30	1	CDEF	
CCCCN(C)CCCC(=O)N(O)CCC(=O)O	473108545	NCTWZFRBBLWFMB-UHFFFAOYSA-N	260.334	1.191	30	1	CDEF	
CCN(/N=C\C=C\c1ccccc1)c1cc(=O)n(C)c(=O)[nH]1	15985432	VJIZYTNMHTYSBS-RMTJHLMQSA-N	298.346	1.599	30	1	CDEF	
C/C(=N\OC[C@@H](O)CNC(C)C)c1ccccc1	169325153	ZUYOWWQOTIAYFU-AOHITCTBSA-N	250.342	1.786	30	1	CDEF	
Cc1nn(-c2ccccc2)c(O)c1/C=N/c1nn[nH]n1	101823896	RXAQBRYTDLSDIJ-NTUHNPAUSA-N	269.268	1.150	30	1	CDEF	
Cc1cccc([C@@H]2O[C@@H]2S(=O)(=O)N2CCOCC2)c1	26294772	UNKVGIKEAKWBKV-QWHCGFSZSA-N	283.349	1.054	30	1	CDEF	
C=CCN1[C@@H](Cc2ccccc2)COCCS1(=O)=O	36382911	MHJLMLLZTLEFOU-AWEZNQCLSA-N	281.377	1.446	30	3	CDEF	
N#C[C@@H]1CS[C@H]2C[C@](N)(C3CCCC3)C(=O)N21	43119575	SDXAGVKEKQCUOJ-SCVCMEIPSA-N	251.355	1.071	30	1	CDEF	
CN1CCN(c2cc(-c3ccccc3C#N)nc(N)n2)CC1	40955686	DPVCCUZXFVMHGO-UHFFFAOYSA-N	294.362	1.349	30	1	CDEF	
N/C(=N/CCc1c[nH]c2ccccc12)c1cnccn1	49112279	RFHBFLKHUXPMEI-UHFFFAOYSA-N	265.320	1.906	30	1	CDEF	
O=C(CCS)O[C@H](Cc1ccccc1)C(=O)O	13599888	OBWQYTZSBJXFIF-SNVBAGLBSA-N	254.307	1.545	30	1	CDEF	
N#Cc1cc(O)cc2ncn(-c3ccc(O)cc3)c(=O)c12	13685465	XRRKCZCIDGLMFZ-UHFFFAOYSA-N	279.255	1.669	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@@H]3OC(=O)[C@@](C)(O)[C@@H]3C=C12	2356353089	HVINNDCIJNSDHR-GMXABZIVSA-N	260.289	1.455	30	1	CDEF	
CCN(CC)c1c(C#N)c(F)c2c(N)nc(N)nc2c1F	58538178	YCPATFJMGLSSEH-UHFFFAOYSA-N	292.293	1.790	30	1	CDEF	
C/N=C1\C(O)=C(N2C[C@H]2C)/C(=N\C)C(O)=C1N1C[C@@H]1C	100965446	GNTFLCMXHBYUOF-OYYQALLTSA-N	276.340	1.089	30	1	CDEF	
C=C1C(=O)O[C@H]2CC(C)=C(CCCO)[C@@H](C)[C@@H](O)[C@H]12	105870288	SAAUSGDGZGFSKS-GJQVQUKXSA-N	266.337	1.574	30	1	CDEF	
c1cncc(/N=C2\NC[C@]3(CN4CCC3CC4)O2)c1	114087547	KEEAZYDQOLFVOL-CQSZACIVSA-N	258.325	1.153	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCCC(C)=C[C@@H](O)[C@@H]12	2356608234	JFEQIIBBPGVNOG-AAVRWANBSA-N	266.337	1.574	30	1	CDEF	
C[C@@H]1CC(=O)O[C@H]1C(CO)=C1Oc2cccc(O)c2C1=O	2356719332	VDEOWZAVWBRZOK-NXSYQRQQSA-N	290.271	1.165	30	1	CDEF	
COc1cc(O)c2c(c1)OC/C(=C1/C=C(C)C(=O)O1)C2=O	210979891	AVUKMQFSADCLAL-PKNBQFBNSA-N	288.255	1.733	30	1	CDEF	
CO[C@H]1C(=O)[C@]2(CC[C@@H]1OC(=O)c1ccccc1)CO2	40430254	YMTZFQJOKWQORI-ZOWXZIJZSA-N	276.288	1.359	30	1	CDEF	
CC1=C2C[C@@]3(O)[C@@H](C[C@H](C)[C@@H]2CC1=O)OC(=O)[C@@H]3C	238766387	ZEIYVYNXCVRGIQ-UHEPVNHGSA-N	264.321	1.614	30	1	CDEF	
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCCCC1	95554336	SNYYREXJNOFZFK-CHWSQXEVSA-N	277.368	1.445	30	1	CDEF	
CC(=O)[C@H]1C(=O)CC[C@@]23O[C@H]2[C@H](O)C[C@H](C)[C@@]13C	238777998	DCQOYCOHCRMNKO-RAFCDFJDSA-N	252.310	1.099	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)C1	2356469761	AAROMMBBIIRPFB-CPZNCEPXSA-N	266.337	1.813	30	1	CDEF	
O=C(NO)c1cc(/N=C/c2cc(O)ccc2O)ccc1O	27982942	AHXVRYAGSNATDI-VIZOYTHASA-N	288.259	1.673	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)CCC(=O)[C@@]3(C)C[C@@H]12	105416130	JPWMRQZYTCWJHW-IYTZEYEFSA-N	264.321	1.614	30	1	CDEF	
C#CCN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN	29042745	QRBKUYBUQLQJEH-DZGCQCFKSA-N	292.404	1.073	30	1	CDEF	
C=CC1([C@@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCCC1	28460572	VBUZSADDFRYATJ-RFGFWPKPSA-N	273.380	1.963	30	1	CDEF	
COC(=O)N=C1NCC(Oc2cccc(C)c2)CN1	27762116	SOPFBKJMZLNVHP-UHFFFAOYSA-N	263.297	1.058	30	1	CDEF	
CCNC(=O)[C@]1(C)CCN(C(=O)c2cccc(C#N)c2)C1	61905582	SGUNKLTXYUMWNU-MRXNPFEDSA-N	285.347	1.547	30	3	CDEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@@H](C=O)C[C@@H](O)[C@H](O)[C@H]2C	238774762	YIGYYGXJIDAEOF-FVUFVHQMSA-N	252.354	1.926	30	1	CDEF	
N#Cc1c(O)nc(SC[C@H]2CO2)nc1-c1ccco1	96910369	ZDTACGCRWVVCDJ-SSDOTTSWSA-N	275.289	1.805	30	1	CDEF	
CN(C)C[C@H]1CN/C(=N\C(=O)Nc2ccccc2)O1	6374797	WCTPNQRMPUQCIY-LLVKDONJSA-N	262.313	1.125	30	1	CDEF	
CCCC(=O)Nc1ccc(CCC(=O)NO)cc1	13533305	GDXOJZRJOSSMPP-UHFFFAOYSA-N	250.298	1.863	30	1	CDEF	
CCOC(=O)C(/C=N/c1ncccn1)=C(/O)OCC	103540914	XZPGZIMVTSGERN-JQTXPAQKSA-N	265.269	1.548	30	1	CDEF	
O=C1C(Br)=CC=C/C1=C\Nc1ncn[nH]1	104025480	GMBXWGSSOGIEQF-GQCTYLIASA-N	267.086	1.518	30	3	CDEF	
C=CCN1C[C@@H](c2nc(-c3cnn(C)c3)c(C)[nH]2)CC1=O	20601718	RBXJZJKQNLVRAT-NSHDSACASA-N	285.351	1.621	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](n2ccc(=O)cc2)[C@@H]1O	27557293	ODTWGQUZYWOYEX-HOTGVXAUSA-N	296.326	1.841	30	1	CDEF	
CC(C)=C1C(=O)C=C2CC[C@H](O)[C@H](C)[C@@]2(C)[C@H]1O	2356719074	NWZKOCPFFSDCBI-LHAJWOIZSA-N	250.338	1.990	30	1	CDEF	
C=C1[C@H]2CC[C@@](O)(CO)[C@@H](CO)[C@]2(C)CC[C@H]1C	2356728516	LZORNOZYYPWODR-TVKJYDDYSA-N	254.370	1.721	30	1	CDEF	
O=C(CCCc1cc(C(=O)NO)no1)Nc1ccccc1	64553485	IHMBJSABRCKDDJ-UHFFFAOYSA-N	289.291	1.755	30	1	CDEF	
COc1cc(O)c2c(c1)C1=CC(=O)C=C[C@]1(C)OC2=O	45340007	GOCTUYNJNWGQBM-HNNXBMFYSA-N	272.256	1.852	30	1	CDEF	
COC1=C(OC)[C@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O	587402456	DCPALLWBJCZHRF-HNNXBMFYSA-N	289.287	1.368	30	1	CDEF	
N#Cc1cc2nc(/C=C/C=C\C(=O)O)[nH]c2cc1C#N	587968318	MQZBWTLZZXNTIH-TZFCGSKZSA-N	264.244	1.960	30	1	CDEF	
N#Cc1cc(-c2nc3cccc(C(N)=O)c3[nH]2)ccc1O	587187153	CEWIFPCJSAENRT-UHFFFAOYSA-N	278.271	1.906	30	1	CDEF	
CC(C)=CCOc1ccc(C/C(=N\O)C(=O)NO)cc1	1857748313	NLPWVJBBQRDFSC-FYWRMAATSA-N	278.308	1.910	30	1	CDEF	
O=C(CN1Cc2c(cccc2C(F)(F)F)NC1=O)NO	13530597	WGAARVQJXTWVSK-UHFFFAOYSA-N	289.213	1.558	30	1	CDEF	
COc1ccccc1C#CCO/N=C1\CN2CC[C@@H]1C2	13780111	WUUNJWKXMYQQPX-DHSYKJLNSA-N	270.332	1.755	30	1	CDEF	
C=C(CO)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@](C)(O)[C@H]2C1	209070439	ZRMNMPPGQVXDTN-YTFOTSKYSA-N	254.370	1.863	30	1	CDEF	
C[C@@H](CS)C(=O)N(CC(=O)O)c1ccc2c(c1)OCO2	28260323	HHXZAHYQVHHVHW-QMMMGPOBSA-N	297.332	1.399	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)C[C@H](O)[C@@H]12	117004630	DAIIXEWQEXVGNA-ZFDNOKKTSA-N	264.321	1.733	30	1	CDEF	
C=CCNC(=O)COc1ccc(-c2ccc(=O)n(C)c2)cc1	28822200	WIKIZWIITSJUTM-UHFFFAOYSA-N	298.342	1.733	30	1	CDEF	
C#CC=CC[C@@H]1O[C@H]([C@@H]2C[C@H](O)[C@H](CC)O2)C[C@@H]1O	2356593678	SQASSOPEGUZNNA-LZXPERKUSA-N	266.337	1.013	30	1	CDEF	
N#Cc1cnc(NC(=O)Nc2cnc3ccccc3n2)cn1	89469222	PGQDKIMUWACLIE-UHFFFAOYSA-N	291.274	1.935	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(=C)[C@]2(O)C1	238752601	RWRPPUAVXVJQRF-LUYZLQTOSA-N	280.364	1.964	30	1	CDEF	
COc1cc(O)cc2c1C(=O)C1=C(C[C@](C)(O)OC1)C2=O	141163159	OHQMZDGELJCFFD-OAHLLOKOSA-N	290.271	1.205	30	1	CDEF	
COc1cccc2c1C(=O)c1nc(C#N)c(C#N)nc1-2	1857545884	QOCUTDOWJWMVQH-UHFFFAOYSA-N	262.228	1.440	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@@H]3[C@H](CC[C@]2(C)O)[C@H](C)CC(=O)[C@]13O	2356436962	BTLLXBBHLLVWER-LRVDCDNNSA-N	280.364	1.041	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@H]2[C@@H]2OC(=O)C(CO)=C2CC1	2356448928	VKVLIZXYYIZTGG-IPYPFGDCSA-N	264.321	1.879	30	1	CDEF	
CCN1C(=O)/C(=C(/C)O)C(=O)[C@@H]1Cc1ccccc1	101162220	UBRQRYMCYPLHAA-IXJPEXDMSA-N	259.305	1.861	30	1	CDEF	
Cn1c(-c2cccc(C(=O)N=C(N)N)c2)nc2ccccc21	28819112	CKDKCLIWYGXBFP-UHFFFAOYSA-N	293.330	1.654	30	1	CDEF	
C=CCN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN	29042900	IQIONMXYTYNILR-WCQYABFASA-N	250.367	1.609	30	1	CDEF	
COC(=O)c1c2c(n(C)c1C)C(=O)C(C)=C(OC)C2=O	26981052	SSDAUIARFCXHRP-UHFFFAOYSA-N	277.276	1.420	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O)CCC3=C[C@@H](OC3=O)[C@@H]12	2356628765	DGBLJQVFQAOQQC-LOWDOPEQSA-N	276.288	1.037	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@H]12	2356641086	ZMFCIMWRPFSUCY-HVNMYJMUSA-N	264.321	1.733	30	1	CDEF	
Cc1cccc(-c2cc(N)c(C(=O)N=C(N)N)o2)c1	28822429	NUJQFZFLIHNQPQ-UHFFFAOYSA-N	258.281	1.251	30	1	CDEF	
CS(=O)(=O)c1cccc(Nc2snc(O)c2C#N)c1	28707471	QLWPQGBRZFHDOU-UHFFFAOYSA-N	295.345	1.867	30	1	CDEF	
C[C@@H]1CC(=CCC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1	2356761133	KWDFWSRTWRWCPS-UWVGGRQHSA-N	263.337	1.991	30	1	CDEF	
C[C@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@@H]21	238733327	ICKWITMQEROMDG-WGOPJJQISA-N	264.321	1.326	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@H]2CO	238776591	ZHOVTYSHMCXFGD-XVZUFCMUSA-N	266.337	1.120	30	1	CDEF	
C[C@@H]1CN1C1=CC(=O)c2c(cc3n2C[C@H]2C[C@@H]32)C1=O	253639354	DVFNHCFGOPBJTK-DCDXRYFSSA-N	254.289	1.572	30	1	CDEF	
O=C1C=CN(CCc2cnc[nH]2)C(=O)[C@@H]1Cc1ccccc1	957956882	VEGBTBAQCOJMMA-OAHLLOKOSA-N	295.342	1.736	30	1	CDEF	
CC(C)Nc1sc(C(=O)c2cc[nH]n2)c(N)c1C#N	1857566751	GKAKMXDDWKPKPB-UHFFFAOYSA-N	275.337	1.976	30	1	CDEF	
N=C(CCCCOc1ccc(C(N)=NO)cc1)NO	1857771668	JCZVHSOCEYIKLS-UHFFFAOYSA-N	266.301	1.286	30	1	CDEF	
N#C/N=C1/NCCN1Cc1cnc(F)c(Cl)c1	103288939	FAUNGTKHKRSOEX-UHFFFAOYSA-N	253.668	1.116	30	1	CDEF	
O=C(ONc1ccccc1)c1ccc2c(c1)B(O)OC2	170140426	LGNLITNOQIWSMM-UHFFFAOYSA-N	269.065	1.088	30	1	CDEF	
O=C(NO)c1ccc(C(=O)NCCc2ccncc2)cc1	95590940	XJUUYALJVALNFT-UHFFFAOYSA-N	285.303	1.173	30	1	CDEF	
N#Cc1nc(Cl)cc2nc([C@@]3(N)CCOC3)[nH]c12	587247657	WLNJZEITVVGVGP-LLVKDONJSA-N	263.688	1.057	30	1	CDEF	
Cc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)F)cc1	1857574265	RJFITWNAPYZYNY-PXNMLYILSA-N	274.198	1.979	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)/C=C\[C@@H]3O[C@@]3(C)C[C@@H](O)[C@@H]12	1772569662	XTYQOHXCXBVUDL-ILYXLRETSA-N	262.305	1.509	30	1	CDEF	
Cc1nc2ccccc2c(=O)n1N/C=C1\C=CC(=O)C=C1O	13124932	KVZFRHAHGFCGQP-PKNBQFBNSA-N	295.298	1.713	30	3	CDEF	
N#CC1(C#N)CO[C@@]23CCCC[C@@H]2[C@]1(C#N)C(=N)O3	13143349	LRYUMHXJZJBSIH-OASPWFOLSA-N	256.265	1.454	30	1	CDEF	
CC[C@@]12N/C(=N\C#N)N[C@@H](c3ccccc3O1)[C@@H]2C	169305617	IQEWWMIHUVFUQA-MRCXROJRSA-N	256.309	1.892	30	1	CDEF	
CC(C)(O)[C@H](O)Cc1ccc2[nH]cc(CC#N)c2c1	2356328046	NJQHAXLRQPTVLF-CQSZACIVSA-N	258.321	1.908	30	1	CDEF	
O=C1C(C2=NCCCCN2)=C(O)O[C@H]1Cc1ccccn1	8685038	RHNGUVLVJDGYDM-NSHDSACASA-N	287.319	1.144	30	1	CDEF	
C#CCN(CC=C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN	29042825	OMTGXKFSSPIPRK-DZGCQCFKSA-N	274.389	1.612	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3[C@H]3C[C@@H](CC[C@@H]12)C(=O)O3	2356474616	YOFBLNIXKZVLJD-DNECETFDSA-N	280.320	1.437	30	1	CDEF	
C=C1[C@H](C(=O)C=C(C)C)O[C@H]2[C@H](O)[C@](C)(O)CC[C@H]12	2356478089	RIXLJEHCUPAPRJ-DVLUHMITSA-N	266.337	1.367	30	1	CDEF	
C/N=C(/S)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26579654	PQOQLEDUQYETHS-NEPJUHHUSA-N	291.376	1.636	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)C=C(C)C[C@H](O)[C@@H]12	2356597372	DUDNGOIZUFKVBJ-XJFOESAGSA-N	264.321	1.492	30	1	CDEF	
CC1=CC(=O)C2=C(C1=O)[C@@]1(CC[C@@H]2C)OC(=O)C=CC1=O	2356789499	DJNVPRJKLGLZFA-PWJLMRLQSA-N	286.283	1.232	30	1	CDEF	
CC(C)[C@@](C)(N=Cc1ccc([N+](=O)[O-])cc1)C(N)=O	2356865130	KABDQSUXZJMYPZ-CYBMUJFWSA-N	263.297	1.914	30	1	CDEF	
CCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	36351316	ATSMWXUVNXRYAN-VJTDZRGJSA-N	259.390	1.038	30	1	CDEF	
CNc1nc(C#N)nc(NC2(C#N)CCCCC2)n1	96924100	PBUKNJLUWLFHEJ-UHFFFAOYSA-N	257.301	1.423	30	1	CDEF	
CC1=C[C@H]2[C@@H](C(C)C)C[C@H](O)[C@](C)(O)[C@@H]2CC1=O	238774626	CUKOVMYZAFCJKJ-FMKNKJFCSA-N	252.354	1.926	30	1	CDEF	
C/C(=N\NC(N)=S)[C@@H]1[C@@H]2[C@@H]3[C@@H]4C[C@H]5[C@H]3C[C@H]2[C@@H]5[C@H]41	261073332	ALFWJIDUOABPHT-WEMIUXLKSA-N	261.394	1.590	30	3	CDEF	
C[C@@H]1C[C@H](O)C=C2C(=O)C=C[C@@H](C(C)(C)O)[C@]21C	1857645165	JZGDUPARFJIUTD-BILRFKGYSA-N	250.338	1.846	30	1	CDEF	
C#CCN1c2ncccc2C(=O)N(C)c2cccnc21	5852316	AIKOKMWUXHZPSY-UHFFFAOYSA-N	264.288	1.838	30	1	CDEF	
N#C[C@@H](C(=O)Nc1ccc(C(=O)O)cc1)C(=O)C1CC1	13760286	VEPASHCQHSSWMJ-LLVKDONJSA-N	272.260	1.442	30	1	CDEF	
CC1=C2C3=C(C)C(=O)O[C@]3(O)CC[C@@H](C)[C@@H]2CC1=O	14588141	ZQZKGUALHTVVTQ-IDAGWBSOSA-N	262.305	1.884	30	1	CDEF	
CN(C(=O)CCS)[C@@H](Cc1ccccc1)C(=O)O	13599873	NCQWMIDMMZIYGM-NSHDSACASA-N	267.350	1.461	30	1	CDEF	
COC(=O)CSc1nnc(C)n1-c1cccc(C#N)c1	1332938	CTTWCAWMVZNSBO-UHFFFAOYSA-N	288.332	1.713	30	3	CDEF	
C=CCOC1=C(OC(C)=O)C(=O)O[C@@H]1[C@H]1COC(C)(C)O1	1857420	SNUSGDPWNYHOPC-NXEZZACHSA-N	298.291	1.041	30	1	CDEF	
C(#Cc1ccc2c(c1)OCCO2)CO/N=C1\CN2CC[C@H]1C2	27711294	OWARDIJXFJAZRS-ZWPWWNDZSA-N	298.342	1.517	30	1	CDEF	
C/C=C/CCC[C@H](C)/C(O)=C1\C(=O)[C@H]([C@H](C)O)N(C)C1=O	100751851	DRDBTDHUTFJYHV-KXOWFHLISA-N	295.379	1.972	30	1	CDEF	
CC1=C2C[C@H]([C@H](C)CO)[C@H](O)C[C@]2(C)C=CC1=O	2356406095	MUTZJZOISVRJQC-VGKMCQHDSA-N	250.338	1.847	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(C=CC(C)=O)O[C@H]3C[C@H]12	2356711670	NGAVJIMZMAIVPV-CFLRSLFASA-N	262.305	1.797	30	1	CDEF	
CCC(=O)N(O)C[C@H](Cc1ccccc1)C(=O)NC	27103170	LFTBSTXOANVLGF-LBPRGKRZSA-N	264.325	1.219	30	1	CDEF	
N#Cc1c(/C=C/c2ccccc2)[nH]c2[nH]c(N)nc(=O)c12	222800581	WPTUPLITBGLORN-VOTSOKGWSA-N	277.287	1.875	30	1	CDEF	in-vitro
C=C1C[C@@H]2OC(=O)[C@@H](C)[C@H]2C[C@]2(O)C(=C)[C@@H](O)C[C@@H]12	238753900	QGBCGBJTCUCSJX-RFLCFSPGSA-N	264.321	1.182	30	1	CDEF	
CCCCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@H]1O	253636265	GBIFJVNCSQWCOB-QRJUGERDSA-N	287.444	1.818	30	1	CDEF	
CS(=O)(=O)/C=C/c1nc2cc(Cl)nc(C#N)c2[nH]1	586923296	JCAPJCGAHBECJT-NSCUHMNNSA-N	282.712	1.498	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(CCNC[C@@H]1C#N)O2	587399420	IUBZHVPVVWIICQ-BONVTDFDSA-N	271.320	1.414	30	1	CDEF	
CCCCNC(=S)NN/C=C1\C=CC=C(OCC)C1=O	13122857	GVIFXYSOFMSKBW-ZHACJKMWSA-N	295.408	1.698	30	3	CDEF	
CC(=O)OCc1nccc2c1C(=O)C(O)=C(C)C2=O	14685419	FCVLIMJMXLPMSE-UHFFFAOYSA-N	261.233	1.356	30	1	CDEF	
CCOc1cc(-n2nc(C)c(C#N)c2N)nc(SC)n1	384904	CRTZDDTXJQWVSZ-UHFFFAOYSA-N	290.352	1.545	30	3	CDEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@H](C)[C@@H](O)[C@@H](O)C[C@H]2CO	100771981	NPIIWZCGVADPIE-MNQBEEPXSA-N	254.370	1.719	30	1	CDEF	endogenous,in-man
C=C1CC[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)[C@@H](O)CC1=O	2356447685	AGPIUDYJZWWHMF-XBFCOCLRSA-N	262.305	1.701	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@]3(O)CC=C(C)[C@@H]3[C@@H](O)[C@H]12	2356681838	HPZSJCMRNTUWNN-XLFUENPSSA-N	262.305	1.102	30	1	CDEF	
CC(/N=C(/Nc1ccccc1)N1CCOCC1)=N\CCO	29336626	DTIXENUVIJBLAC-UHFFFAOYSA-N	290.367	1.197	30	1	CDEF	
C=C1C[C@H](O)C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@H]3C[C@H]12	2356710280	XOUYHRFAEOZZQI-ABBQYLIMSA-N	266.337	1.406	30	1	CDEF	
COC1=C(C)C(=O)c2cc(OC)c(O)c(OC)c2C1=O	2356837748	LMPVPEXFDXKRSO-UHFFFAOYSA-N	278.260	1.709	30	1	CDEF	
O=C1C(Nc2ccc(F)cc2)=CC(=O)c2ncncc21	34555474	SFFNPGBSGKRRBV-UHFFFAOYSA-N	269.235	1.991	30	1	CDEF	
CCCCCCCC(=O)OCC(=O)COP(=O)(O)O	32841054	PQQGELFARUCGEM-UHFFFAOYSA-N	296.256	1.569	30	1	CDEF	endogenous,in-man
Cn1c(NN)nc(-c2ccccc2Cl)c(C#N)c1=O	72180299	WCLVTLHAAXFOQR-UHFFFAOYSA-N	275.699	1.258	30	1	CDEF	
CN(CC#N)Cc1ccc2c([N+](=O)[O-])ccc(O)c2n1	1857756989	DHFPQMWZZJXXRP-UHFFFAOYSA-N	272.264	1.804	30	1	CDEF	
C=C(C(=O)O)[C@@H](CCCCCC(=O)OCC)C(=O)O	14616869	STUMFFBVBKIJSG-SNVBAGLBSA-N	272.297	1.842	30	1	CDEF	in-vitro
CCOC(=O)CC(=O)ON(C)C(=O)Cc1ccccc1	1629980	NPNLAUWTSWBZIU-UHFFFAOYSA-N	279.292	1.099	30	1	CDEF	
CC1=C[C@H]2O[C@H]3C[C@@H](O)[C@](C)([C@@]2(C)[C@@H](O)C1)[C@@]31CO1	100257495	HSKDIWXLQLBLPQ-RXYLYMLMSA-N	266.337	1.011	30	1	CDEF	endogenous,in-man
C[S@@+](CCc1ccccc1)CC[C@@H](N)C(=O)O	28259603	LZFVPKBHWZBWSF-SJKOYZFVSA-O	254.375	1.279	30	1	CDEF	
C=C(C)[C@H]1CCC(=C)[C@H](O)C[C@@H](O)C(=C)[C@@H](O)C1	2356439371	OLVCNACAKVBEBV-LJISPDSOSA-N	252.354	1.948	30	1	CDEF	
CC#CC#CC=C1C=C[C@]2(C[C@H](OC(C)=O)CO2)O1	2356523032	DHCRCTPXDITURB-LSDHHAIUSA-N	258.273	1.532	30	1	CDEF	
C[C@@H]1C(=O)C=C2[C@@H]1[C@@H]1[C@H](CC[C@@]2(C)O)[C@@]1(C)CO	2356795015	LQOMZJVJJRAEIR-YDDJNSHYSA-N	250.338	1.537	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1cccs1)C(=O)NCC#N	82065047	NWBQJYRGWNMWBX-JTQLQIEISA-N	279.365	1.532	30	1	CDEF	
O=C(CC(=O)NCCNc1cccc2ccccc12)NO	40576713	IZALZSOMVBBDTI-UHFFFAOYSA-N	287.319	1.263	30	1	CDEF	
C/C=C\C#CC#C/C=C\C=C/[C@H](O)CCOC(C)=O	238750244	UMIDUSJZZKFUNM-DHUGBXSJSA-N	258.317	1.996	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@@H](O)C(C)=O)=CC[C@H]12	2356331579	KQQJHYGPRJWZEY-LDICSKNTSA-N	250.294	1.390	30	1	CDEF	
CC(C)=C1C(=O)C=C2CC[C@H](O)[C@H](C)[C@]2(C)[C@H]1O	2356719076	NWZKOCPFFSDCBI-YIVQXAGMSA-N	250.338	1.990	30	1	CDEF	
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1sccc1C	31899144	LZDHDPBBIAXJBI-NUPSIHCRSA-N	273.317	1.991	30	1	CDEF	
C[C@@H](CO)CCNC1=CC(=O)c2ccccc2C1=O	1911586613	UZMOWPRZSUFVCW-SNVBAGLBSA-N	259.305	1.558	30	1	CDEF	
C=CCC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)[C@@H](C)CN2	82224543	BXXLMXUFGBQUOQ-VIFPVBQESA-N	292.339	1.092	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC(=O)C=C(C)[C@@]3(O)C[C@H]12	238763435	QGERVCWHOOSNLS-GBOPCIDUSA-N	262.305	1.535	30	1	CDEF	
N#Cc1ncc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)s1	587020849	BULMZERXTMENGP-UHFFFAOYSA-N	272.249	1.861	30	1	CDEF	
CC(=O)O[C@@H]1[C@H]2O[C@@H](CC(C)=CC2=O)[C@@]1(O)C=C(C)C	1857635425	RBLLGYVUOCOUHC-XQLPTFJDSA-N	280.320	1.302	30	1	CDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C=C(C)OC3	5767718	ZFYMKRBESCDJHI-UHFFFAOYSA-N	288.255	1.898	30	1	CDEF	biogenic,in-vitro
C[C@@H]1S/C(=N/c2nnc(-c3ccccc3)o2)NC1=O	6494557	OQZPIHYCHYGSJS-ZETCQYMHSA-N	274.305	1.976	30	1	CDEF	
C(#Cc1ccc2c(c1)OCO2)CO/N=C1\CN2CC[C@@H]1C2	27711242	NUMGMQXKLUXKEF-UDIPDBSGSA-N	284.315	1.475	30	1	CDEF	
CC(=O)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26579592	FVOBIZXTSVUSAO-KBPBESRZSA-N	274.320	1.610	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(O)[C@@H]1C[C@@H]3O[C@]3(C)[C@H]21	238774477	VJJWNCDXPAOOIO-CRZXLTNXSA-N	264.321	1.423	30	1	CDEF	
CCNC(=O)CCc1nc2cc(Cl)nc(C#N)c2[nH]1	587230005	DJLBESIYKJLRAF-UHFFFAOYSA-N	277.715	1.552	30	1	CDEF	
C/C=C(/C)C(=O)OC/C=C/C#CC#C/C=C\C(=O)OC	5831961	BYGJMPLSVFUVSR-ICKVPLLPSA-N	272.300	1.788	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(CO1)[C@@H]1CC[C@]3(CO3)[C@H]21	5851970	ILBWNMZWIIFLQI-CJIRXYIGSA-N	262.305	1.442	30	1	CDEF	
COc1cc(O)c2c(c1)C1=CC(=O)[C@H](O)C[C@]1(C)OC2=O	13312101	JJAKYYZRBMQHHU-DOMZBBRYSA-N	290.271	1.047	30	1	CDEF	
NC(N)=NC(=O)c1ccc(-c2cccc(F)c2F)o1	13642681	OKIOHFAQTHIZLS-UHFFFAOYSA-N	265.219	1.638	30	1	CDEF	
C=C[C@@H]1C[C@@](C)(CO)CC1=C(CO)[C@H]1COC(=O)C1	2356323859	FLNOAXNYNKMHMJ-UEKVPHQBSA-N	266.337	1.433	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@H]2[C@@H]2[C@@H](C)C(=O)C[C@@H]12	100778063	ZAPNUFCAIXITRW-FLJIRXQOSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
O=C1C=CC=C/C1=C\NNc1ccc(S(=O)(=O)O)cc1	104031865	BYVPXWCJRRRDRC-MDZDMXLPSA-N	292.316	1.429	30	3	CDEF	
Cc1ccc(CN2CCC=C(CCC(=O)NO)C2=O)cc1	28955211	OSTDCZXMKYHBAO-UHFFFAOYSA-N	288.347	1.939	30	1	CDEF	
C=CCOC(=O)N1Cc2ccccc2-n2nncc2C1	61924058	YGLJRUFBIHEUNG-UHFFFAOYSA-N	270.292	1.906	30	3	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@H](CCC(=O)O)[C@@]2(C)O	2356710355	BCCAHEPMXHPBGZ-WGGGYHPKSA-N	282.336	1.746	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC[C@@](C)(O)[C@H]21	33832388	VHFXPBHLQOPQHJ-ABBQYLIMSA-N	266.337	1.406	30	1	CDEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](C(=C)CC[C@H]3O)[C@@H](O)[C@H]12	49071163	XUTVRCGEUDNRBV-VUZIRADBSA-N	264.321	1.182	30	1	CDEF	
C[C@H]1C[C@@H](C#N)N(C(=O)CNC(=O)c2ccccc2)C1	84616485	QFUAZYZEIRCQSP-AAEUAGOBSA-N	271.320	1.177	30	1	CDEF	
C=C1[C@@H](O)C[C@@H]2[C@@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1[C@@H](O)C[C@H]2C	238738861	IBIJTDJAWRYXRF-FURRRUDJSA-N	266.337	1.118	30	1	CDEF	
N#Cc1cccnc1NC(=O)c1cc2n(n1)CCCC2	96911210	FCOTZYWWECEVEJ-UHFFFAOYSA-N	267.292	1.738	30	1	CDEF	
C[N@+]1(CC#CCN2OCCC2=O)CCc2ccccc21	253664475	DZEYDVULXNIKPD-SFHVURJKSA-N	271.340	1.347	30	1	CDEF	
NC(=S)NN=C1CCSc2ccc(N)cc21	261111395	IBWGUDNQLVVTFB-UHFFFAOYSA-N	252.368	1.302	30	1	CDEF	
O=C(/C=C/c1cccn(CCc2ccccn2)c1=O)NO	299852837	YEGVCAXFONKZEJ-VOTSOKGWSA-N	285.303	1.005	30	1	CDEF	
CC(C)=CC[C@H]1C(=O)C(C(=O)C(C)C)=C(O)[C@H]1O	1642676735	VKSSQMVLEZXIOA-ZANVPECISA-N	252.310	1.940	30	1	CDEF	
[N-]=[N+]=N[C@@H]1C[C@@H](O)C/C(=N\O)[C@H]1OC(=O)c1ccccc1	13558386	IFTMAVDRMLAPBE-LMHAMOBFSA-N	290.279	1.876	30	1	CDEF	
Cc1c(-n2c(O)c3n(c2=O)CC[C@H]3O)ccc(C#N)c1F	169719908	YYSJBMMSCKJNJV-SNVBAGLBSA-N	289.266	1.101	30	1	CDEF	
O=C1C=C[C@]2(O)CC(=O)N(C(=O)/C=C\c3ccccc3)[C@H]2C1	206521769	QCYNQLVLOBLZFY-GMMSVRSPSA-N	297.310	1.087	30	1	CDEF	
N#Cc1cc(CO/N=C/[C@@H]2CN3CCC2CC3)on1	26736146	MPBOWNWMDFRKKV-LBMJDHPKSA-N	260.297	1.390	30	1	CDEF	
CCO/N=C1\CC[C@@H](C)n2c1ncc(C(=O)O)c2=O	29243330	VEDBFFIJKHDRAR-MULZDYROSA-N	265.269	1.037	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]2(C)C[C@@H]1O)[C@@]31CO1	2356637907	KJKDVAAIVMZYPO-HXSPUGARSA-N	266.337	1.011	30	1	CDEF	
CC1=CC(=O)[C@@H]2[C@](C)(CO)CCC[C@]23C(=O)OC[C@@H]13	2356728889	WVFISJMVKOHPSH-MMMKDXCPSA-N	264.321	1.474	30	1	CDEF	
C=C(C)[C@H]1CC[C@@](C)(O)[C@H]1CC1=C(C)[C@@H](O)OC1=O	238774428	QJXNUAMCHIIBHU-GVUJHPQVSA-N	266.337	1.922	30	1	CDEF	
C=C1CCC[C@H](CO)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO	238752810	YFBXOWRALDUHFB-BHPKHCPMSA-N	252.354	1.929	30	1	CDEF	
N#Cc1c(N)c2cnc(C3CCCCC3)[nH]c-2nc1=N	473155024	OEWXPRMRLVUPSO-UHFFFAOYSA-N	268.324	1.891	30	1	CDEF	
N#Cc1cc2nc(-c3c[nH]ccc3=N)[nH]c2cc1C#N	587249565	OHCKENJCMWLCQB-UHFFFAOYSA-N	260.260	1.781	30	1	CDEF	
CCCCCCCN[C@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169335359	ATSMWXUVNXRYAN-ODXJTPSBSA-N	259.390	1.038	30	1	CDEF	
C#CC(=O)[C@@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	169714967	QTUUBMGLEZJDAH-SNVBAGLBSA-N	280.205	1.986	30	1	CDEF	
C[C@@H]1CCC[C@@H]2C[C@]34OC(=O)[C@H](C)[C@]3(O4)[C@H](O)[C@@]12C	2356428940	DEMOLTPRDNTMQA-LOFFSQHTSA-N	266.337	1.852	30	1	CDEF	
CN1NC=C2C(=O)CS[C@@H](c3ccc(F)cc3)N=C21	104031803	WRTNNUVOHBNTGP-ZDUSSCGKSA-N	277.324	1.873	30	3	CDEF	
C=C1C(=O)O[C@@H]2CC[C@H](C)[C@]3(O)CCC(=O)[C@]3(C)[C@@H]12	2356651808	COWZJYCLLDWCRR-OADFYJJDSA-N	264.321	1.614	30	1	CDEF	
C=CC[C@@H]1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O	33821211	WOIIIUDZSOLAIW-NSHDSACASA-N	298.346	1.840	30	1	CDEF	in-man
C=CC[C@H]1C[C@@]23C[C@H](C(C)(C)O)O[C@]2(CC1=O)OCO3	85918833	ZZVUNOMKXJIMLD-BTQDYEIMSA-N	282.336	1.541	30	1	CDEF	
C=C1CC[C@H]2[C@@H]([C@@H]3[C@H]1[C@@H](OC(C)=O)[C@@H](O)[C@@]3(C)O)C2(C)C	238756927	UNEQMTVAPUJKHA-HNLJJPOPSA-N	294.391	1.898	30	1	CDEF	
N#C[C@@H](C(=O)C(F)(F)F)c1nnc2n1CCCCC2	5494875	TZFBKUYPCSKGRO-ZETCQYMHSA-N	272.230	1.743	30	1	CDEF	
COC(=O)[C@@H]1CCCCC[C@H]2C(CO)=C(C)C(=O)[C@@H]12	5757486	RDIWGZIGEVJSHX-DMDPSCGWSA-N	266.337	1.864	30	1	CDEF	
COC(=O)[C@@H](N)CCB1O[C@@]2(C)CC[C@@H]3C[C@@]2(O1)C3(C)C	170026845	IQWAFKODDRXDEP-FDRIWYBQSA-N	295.188	1.749	30	1	CDEF	
CN1CCC[C@@H](O/N=C/c2ccc(C(=N)N)cc2)C1	58638799	GFIFKVKMSCQHRZ-LFMVTYOGSA-N	260.341	1.415	30	1	CDEF	in-vitro
CC(C)(C)[S@@](=O)N1C[C@H]2CC(=O)C=C2[C@@H]1CCO	61924381	KFCGHJZRUAFDBR-ZMDDKVTMSA-N	271.382	1.031	30	3	CDEF	
CC1=C[C@@H]2[C@H](C(C)C)C[C@H](O)[C@](C)(O)[C@@H]2CC1=O	2356515161	CUKOVMYZAFCJKJ-SIJPQNPESA-N	252.354	1.926	30	1	CDEF	
O=C1C2=C(OCc3ccccc32)[C@@H](O)[C@]1(O)c1ccccc1	2356849129	PSYKJVRXRIJXRQ-MSOLQXFVSA-N	294.306	1.759	30	1	CDEF	
CC(C)C1=C[C@@H]2[C@H](CC[C@]2(C)O)[C@](O)(CO)CC1=O	2356867653	WUIOZAKKHFQTAA-MYZSUADSSA-N	268.353	1.042	30	1	CDEF	
NC(N)=NC(=O)c1oc(-c2cccc(F)c2)cc1N	28822425	MOZGLRKRGKZGSC-UHFFFAOYSA-N	262.244	1.082	30	1	CDEF	
COCCCN1C=CC(=O)[C@H](Cc2ccc(F)cc2)C1=O	957654752	GYACBWWBRCMLLE-AWEZNQCLSA-N	291.322	1.946	30	1	CDEF	
C=C(CN[C@H]1C[C@@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O	29342481	QWDXOTHEEBDYFS-RWMBFGLXSA-N	289.441	1.710	30	1	CDEF	
C=C1CO[C@@H]2[C@H](C)C(=O)C[C@@H]3[C@H](C)CC(=O)[C@]1(O)[C@@H]23	2356395900	WZCAALLBFMLHLR-ASTICETGSA-N	264.321	1.123	30	1	CDEF	
CO[C@@H]1O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@@H]3OC(=O)[C@H]1[C@@H]32	2356786926	TUUBFKVUAKIOMJ-FQHZQCEESA-N	294.347	1.803	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](Nc2ccccc2)CN1	28522018	RKROPGBCMUTWAF-KKUMJFAQSA-N	284.363	1.344	30	1	CDEF	
Oc1ccc(F)cc1/C=N/CCCN1CCOCC1	64479867	ZRCUFYLSLCYCBX-LFIBNONCSA-N	266.316	1.673	30	1	CDEF	
CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC#N	47079074	WWZMSMQSQRLBJN-GFCCVEGCSA-N	260.293	1.508	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1C[C@H](O)/C(C)=C\CC[C@]1(C)O[C@H]21	195524616	RZUCCKARTVHQBW-OKPVVZSBSA-N	264.321	1.733	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1[C@@H](O)C[C@@]2(C)CCC=C(C)[C@@H]2[C@H]1O	238783438	NMFUCYQEOCKFJN-SQCNAZHOSA-N	280.364	1.820	30	1	CDEF	
CCOC(=O)Cc1ccc(/C(C)=N/NC(N)=S)cc1	1857635107	YODWUOOHPZOPIH-OQLLNIDSSA-N	279.365	1.349	30	1	CDEF	
C[C@@H]1CCC[C@]2(CC3=C(CO2)C(=O)[C@](C)(O)[C@@H](O)C3)O1	2356401380	BKSQJYOLLWNPIP-OCCNTAHWSA-N	282.336	1.073	30	1	CDEF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)C[C@]2(C)O[C@H]2C=C1	2356475750	ONZHLSDGQAUGQF-FEPPMDFBSA-N	264.321	1.589	30	1	CDEF	
CC1=C[C@@H]2[C@H](C(C)C)C[C@H](O)[C@](C)(O)[C@H]2CC1=O	2356515159	CUKOVMYZAFCJKJ-CUZKYEQNSA-N	252.354	1.926	30	1	CDEF	
C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@@]1(C)[C@@]3(C=O)[C@]2(O)OC	2356758700	AASRFJUQYNWKGQ-ULXLPNHUSA-N	266.337	1.121	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@@H]12	33831566	ZVLOPMNVFLSSAA-YHTRBPDISA-N	262.305	1.246	30	1	CDEF	
CCOC(=O)C1(C#N)SCC(N(C)C)CS1	39612614	GWTWIGWMAAEOAP-UHFFFAOYSA-N	260.384	1.180	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(\C)CC[C@H]1O	238753322	GRUOWKYRKACQKC-JKMWFJKESA-N	266.337	1.572	30	1	CDEF	
O=C(CCCCCCO)C[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1	2356325074	MPEOJJODDUIQBZ-TZMCWYRMSA-N	296.363	1.655	30	1	CDEF	
CCOP(=O)(OCC)[C@](C)(CC)/N=C(/N)NC#N	6003019	VHCXTAABHIDZBZ-SNVBAGLBSA-N	276.277	1.764	30	1	CDEF	
C/N=C(/c1ccccc1)n1nc(C(=O)OC)cc1C	29332434	RNQFYTCKEMCFRK-SQFISAMPSA-N	257.293	1.903	30	1	CDEF	
CC1(C)Nc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1O	26975686	BFAJIYCXJZWXMB-LSDHHAIUSA-N	285.347	1.787	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]2(C)[C@H]2O[C@@H]2C1=O	2356311159	RFIMAPFAJMLPEF-JCIAZGRCSA-N	262.305	1.631	30	1	CDEF	
CC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(C)=CC1=O	26816861	XPMNUFPFKYGURV-SECBINFHSA-N	260.249	1.216	30	1	CDEF	
C=C(CO)[C@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(C)=O	28637779	NPCSMXBJIGINBR-HUUCEWRRSA-N	276.288	1.803	30	1	CDEF	
C[C@@H]1C[C@@H]2O[C@]23[C@@H]1[C@@H]1[C@@H](CC(=O)[C@]3(C)O)C1(C)C	2356442782	OZJVHMLGFANRRV-IDFZNXHISA-N	250.338	1.776	30	1	CDEF	
C#CC=CC[C@@H]1O[C@H]([C@@H]2C[C@H](O)[C@@H](CC)O2)C[C@@H]1O	2356593677	SQASSOPEGUZNNA-LOVFCKMRSA-N	266.337	1.013	30	1	CDEF	
COC[C@@H]1C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]21	2356607694	NJXSWQXKMKLHDG-OTJBPAGCSA-N	296.363	1.439	30	1	CDEF	
C=CCOC(=O)N[C@@H](C[N+](=O)[O-])c1ccccc1	72139930	RHGIEPVVQCJBOT-NSHDSACASA-N	250.254	1.917	30	1	CDEF	
CC(C)(C)NC(=O)N[C@@H](Cc1ccccc1)C(=O)NO	84728456	CWIRHWMITXKLHT-NSHDSACASA-N	279.340	1.201	30	1	CDEF	
CC(C)C[C@H](NC(=O)OCC1CCC1)C(=O)NCC#N	82065185	MBJAJCUWEWXSOE-LBPRGKRZSA-N	281.356	1.567	30	1	CDEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](C#N)N(C(C)=O)[C@@H]1CO	95871815	HYFVXRWCMJTZGB-FXMLQFFSSA-N	270.332	1.918	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2[C@H](/C=C(/C)CC[C@@H]1O)OC(=O)[C@@H]2C	238741283	GRUOWKYRKACQKC-MDQKACNUSA-N	266.337	1.572	30	1	CDEF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@H]3[C@H]1C5	253673086	PFBSOANQDDTNGJ-BVMVRJANSA-N	283.327	1.406	30	1	CDEF	in-vitro
Cn1cc(C(=O)Cc2ccccc2)cc1CC(=O)NO	13559544	KQXGMTJRKMYIKU-UHFFFAOYSA-N	272.304	1.498	30	1	CDEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccncc2)C1	1857586385	RZCLVNUWHTZYRM-BVTUPMQUSA-N	277.324	1.229	30	1	CDEF	
O=c1nc(N/N=C/c2ccccc2)c2cn[nH]c2[nH]1	3923258	QUKKATOOMFYCOU-AWNIVKPZSA-N	254.253	1.092	30	1	CDEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC1=C(C)[C@@H](O)OC1=O	2356436562	QJXNUAMCHIIBHU-QJZXMWHDSA-N	266.337	1.922	30	1	CDEF	
C=CCn1c(=O)c(NCC2CC2)c2n(c1=O)[C@H](C)CN2	82211520	MMDMSCYPPGXQMH-SECBINFHSA-N	276.340	1.004	30	1	CDEF	
C/C(=N/N=C1NC(=O)CS1)c1ccccc1[N+](=O)[O-]	1857757149	UKRMBGWUEOKHOD-QPEQYQDCSA-N	278.293	1.538	30	1	CDEF	
C#Cc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1	13809309	RBVJXNCNDZWHBI-UHFFFAOYSA-N	262.290	1.765	30	1	CDEF	
CC#CC#CC#C/C=C/[C@H]1O[C@@H]1CCCOC(C)=O	14722245	NHOSDOUZJCLEJD-BVPRHBRVSA-N	256.301	1.683	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(=O)C[C@@]1(C)CC[C@@H](O)O[C@H]21	14884274	LBKCMFUBEOROEX-RLPMIEJPSA-N	280.320	1.341	30	1	CDEF	endogenous,in-man
Cc1cccc(/N=C2/N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1	2462101	YFMZYVZPPFPFMP-MNOVXSKESA-N	282.390	1.485	30	1	CDEF	
Cc1cc(C#N)ccc1-c1cnn2c1C[C@@H](OCC(N)=O)C2	1857752067	JLAZFPUKSJVCKX-GFCCVEGCSA-N	296.330	1.157	30	1	CDEF	
O=C1C[C@@H]2CCCN2C=C1I	61948249	JVPPZMMVQQSJTF-LURJTMIESA-N	263.078	1.700	30	3	CDEF	
COc1ccc(OC2=CNN/C2=C2\C=CC(=O)C=C2O)cc1	100462253	OEOFSUKNHKTXDT-DTQAZKPQSA-N	298.298	1.858	30	3	CDEF	
CCO/C(O)=C(\C(=N)NCCCO)C(=O)c1ccccc1	102905836	CXQWSJKXCFLFAH-QINSGFPZSA-N	292.335	1.625	30	1	CDEF	
CC(C)=CC(=O)C[C@@H](C)[C@H]1C[C@@H](O)[C@@](C)(O)[C@@H]2O[C@@H]12	100782380	YFDIAFVTFRYMNI-WYWSWGBSSA-N	268.353	1.447	30	1	CDEF	endogenous,in-man
CCOC(=O)C(=O)Nc1cccc(OC(C)C)c1C#N	27850339	LMKVBFNDQXESCH-UHFFFAOYSA-N	276.292	1.847	30	1	CDEF	
CCCCCCC=C[C@H](O)[C@@H](O)[C@@H]1CCC(=O)O1	2356799504	UNHVNJZHFJHEAM-SGMGOOAPSA-N	256.342	1.940	30	1	CDEF	
CCCCCCCCCN[C@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O	36351315	GBIFJVNCSQWCOB-CWVYHPPDSA-N	287.444	1.818	30	1	CDEF	
CNC(=S)N/N=C/c1c(O)ccc2cccnc12	84672123	BCBGKSUKIOEQSI-VIZOYTHASA-N	260.322	1.368	30	1	CDEF	
CC(=O)/C=C/C=C/C(=O)CC/C=C/C(=O)NCC(C)(C)O	238785063	AZXOFPGSNGUUQL-LPPZWSRQSA-N	293.363	1.480	30	1	CDEF	
N#Cc1nc(Cl)cc2nc(-c3c[nH]ccc3=N)[nH]c12	587248701	BSTDTSPUPFGYHM-UHFFFAOYSA-N	270.683	1.958	30	1	CDEF	
COc1cc2c3c(c1)O[C@H](/C=N/N(C)C)[C@@H](C2)C3=O	587429642	QNRUSDXWEIIGKE-HKKDXBLNSA-N	260.293	1.359	30	1	CDEF	
COC1=CC(=O)c2c(C)cc(O)c3c2[C@@H]1[C@H](OC)OC3=O	2356325438	OPOANDHJMNBGHO-IUODEOHRSA-N	290.271	1.654	30	1	CDEF	
C=C[C@]1(C)C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)[C@@H]1C(=C)CO	2356468866	TVHFAQKTIGHVST-VXZZIDTMSA-N	266.337	1.286	30	1	CDEF	
C[C@@H]1[C@H](O)C(=O)C2=C(CCC2)[C@@]12C(=O)N(C)c1ccccc12	2356730323	XYZWUTVMGFJRHN-LOTHZSBOSA-N	297.354	1.961	30	1	CDEF	
N#Cc1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br	35080310	LLPVKQBBRMQRGH-KWQFWETISA-N	293.168	1.514	30	1	CDEF	
COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccccc1)[n+]2[O-]	40865688	OJLVUGGLBIOISO-UHFFFAOYSA-N	293.282	1.654	30	1	CDEF	
CN(C)C(=S)N/N=C/c1ccc2cccnc2n1	49784459	UTPFKNXGUIYQLG-RIYZIHGNSA-N	259.338	1.400	30	1	CDEF	
COc1ccc(C#Cc2ccc(C(=O)NCCO)cc2)cc1	199706362	LXPZKWZZBFSSLI-UHFFFAOYSA-N	295.338	1.817	30	3	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H](O)[C@]3(C)CC[C@@H]12	238774243	VRHFGDDYTIJYIX-JRUNUNTISA-N	264.321	1.326	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]34O[C@H]3C[C@@](C)(O)[C@@H]4C[C@H]12	238753556	OEGMFAFEWSCTOU-BYOSZBDKSA-N	264.321	1.423	30	1	CDEF	
CCOC(=O)[C@H](C#N)NC(=O)C=Cc1ccccc1	1857588346	GQTLZSJYJLNEGF-LBPRGKRZSA-N	258.277	1.271	30	1	CDEF	
C[C@H](CS)C(=O)N[C@H](C(=O)O)c1ccc(F)cc1	1857635638	ZSKCTPXPUOLSKO-XCBNKYQSSA-N	271.313	1.634	30	1	CDEF	
N#Cc1c[nH]c2nc(N)nc(-c3cccc(O)c3)c12	1772615506	HJYHHNWAZMCDMT-UHFFFAOYSA-N	251.249	1.784	30	1	CDEF	
O=C1C(Nc2ccc(CO)cc2)=CC(=O)c2ncncc21	1772620053	ZEORAXXDAMVAKT-UHFFFAOYSA-N	281.271	1.344	30	1	CDEF	
C=C1C(=O)C[C@H]2C(=O)[C@@](C)(O)CC/C=C(/C)C(=O)C[C@@H]12	5831703	NGDGGQBNWUIJEF-UJMBANAASA-N	276.332	1.767	30	1	CDEF	
CS(=O)(=O)O[C@@H]1[C@@H](N=[N+]=[N-])c2ccccc2[C@H]1O	5835843	GEXLBEFSQRHXGC-IVZWLZJFSA-N	269.282	1.430	30	1	CDEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)C(=O)C(O)=CC3=O	13382901	NMLGNCVBXAFWMT-UHFFFAOYSA-N	272.212	1.628	30	1	CDEF	
[N-]=[N+]=Nc1ccc([N+](=O)[O-])cc1C(=O)[PH](O)(O)O	169721721	JASDLSCRWGHFCX-UHFFFAOYSA-N	274.129	1.149	30	1	CDEF	
CO[C@]1(O)C[C@@H]2C=CC(=O)[C@H](C)[C@@]2(C)CC1=C(C)C(=O)O	2356479529	UHHGRWMKYDCKAJ-DPDCMNJDSA-N	294.347	1.914	30	1	CDEF	
C#CC=C[C@@H]1O[C@]2(C(=O)CC)O[C@@H]3C[C@H]4O[C@H]3[C@H]2[C@H]14	2356791051	GIVXFSXSWUSARE-FYTLGAJZSA-N	260.289	1.052	30	1	CDEF	
CN1CCN(c2cc(N)nc(-c3ccc(C#N)cc3)c2)CC1	40952876	XYGPDAIHCYRTNU-UHFFFAOYSA-N	293.374	1.954	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@@H]12)C(=C)C[C@H](O)[C@H]3O	238773968	JDSXTCWRSZUZDI-AQLBILIWSA-N	264.321	1.182	30	1	CDEF	
N#C[C@@H]1CCC[C@@H]1Nc1ncnc2c(=O)[nH]ccc12	96935531	RSGDPBGFGVDKNP-WPRPVWTQSA-N	255.281	1.422	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]3O[C@H](O)CC[C@@]3(C)CC(=O)CC[C@H]12	257470470	LBKCMFUBEOROEX-OKWIKPQFSA-N	280.320	1.341	30	1	CDEF	endogenous,in-man
N#Cc1ccccc1Oc1ccc2c(c1)B(O)OC2	207307673	BREPGJFYVQOCAY-UHFFFAOYSA-N	251.050	1.568	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(C(=O)C=CN[C@H]1C)[C@@H](C2)C3=O	587438466	FWKBDBJUMOABGM-LFZOIZTFSA-N	285.299	1.256	30	1	CDEF	
C=C(CN(C)C)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	587190638	LXPLTQLPRPOCFT-UHFFFAOYSA-N	281.337	1.384	30	1	CDEF	
CC(=O)OCCOCNC(=S)N/N=C(\C)c1ccco1	5811912	GNXQQYQAODIHLN-NTEUORMPSA-N	299.352	1.005	30	1	CDEF	
COc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1	13642657	FXKMXLOQVMITAV-UHFFFAOYSA-N	259.265	1.369	30	1	CDEF	
C=CCNC(=O)[C@@H]1C[C@@H]2Cn3c(nc4ccccc43)[C@@H]2N1C	13660588	FRRADMUJMLHDED-BYCMXARLSA-N	296.374	1.714	30	3	CDEF	
CN/C(C=[N+]([O-])O)=N/c1cccc(-c2nc[nH]c2C)c1	169728545	WRSHBHLKNCHPSW-UHFFFAOYSA-N	273.296	1.605	30	1	CDEF	
C#CCN(C)CCOc1ccc2ccc(=O)oc2c1	1857645709	VDHYBYFOKUDNIL-UHFFFAOYSA-N	257.289	1.737	30	1	CDEF	
CCOC(=O)CO/N=C\C1=CC(=O)[C@H]2C[C@H]1C2(C)C	102932883	KLTWOVVNRHJQKX-RQFZQORDSA-N	265.309	1.723	30	1	CDEF	
CCCC/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1	28225808	ITXXAPGLTCXGPW-SXQSXHJWSA-N	283.331	1.647	30	1	CDEF	
CC#CCOc1ccc(S(=O)(=O)N(C)CCS)cc1	28820720	IEFFRLNSCQIVBY-UHFFFAOYSA-N	299.417	1.639	30	1	CDEF	
CC#Cc1ccc(C#C[C@@H](COC(C)=O)OC(C)=O)s1	2356457858	AQPVAMWERQZQQS-ZDUSSCGKSA-N	290.340	1.966	30	1	CDEF	
C=C1C(=O)O[C@@H]2C(C)=C[C@H](OC(C)=O)C[C@]3(C)O[C@H]3C[C@H]12	2356643653	ANQMUIJXUXKAPB-QKDZRIPBSA-N	292.331	1.914	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)/C=C(\C)CCC[C@@]1(C)O[C@@H]21	238742221	KTQLCISPJDVTOS-WBHWTODUSA-N	264.321	1.733	30	1	CDEF	
C[N@@+]1(CC#CCOC2=NOCC2)CCc2ccccc2C1	253665721	LQZNTGPKVYAYSA-LJQANCHMSA-N	285.367	1.943	30	1	CDEF	
C/N=C1/NC[C@@H](c2cccc(NC(=O)c3ccco3)c2)N1	473115442	SRQPLUNNRWWDRY-LBPRGKRZSA-N	284.319	1.752	30	1	CDEF	
N#Cc1ccc2nc(-c3c[nH]c(=N)nc3O)[nH]c2c1	587253716	NXKWGRKBAUDORM-UHFFFAOYSA-N	252.237	1.010	30	1	CDEF	
COc1ccc(Nc2ncc(C(=O)NO)cn2)cc1	166615536	XOHGFETXLGEQKV-UHFFFAOYSA-N	260.253	1.348	30	1	CDEF	
CC(C)C[C@H](/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O	6493033	HZGRWKMIDXQSEY-RGEMTFFCSA-N	285.296	1.636	30	1	CDEF	
CC(C)=CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@](C)(O)[C@H]2O[C@@H]21	104375530	YFDIAFVTFRYMNI-XGNAHEHESA-N	268.353	1.447	30	1	CDEF	in-man
[N-]=[N+]=Nc1ccc([N+](=O)[O-])cc1[C@H](O)P(=O)(O)O	26271398	WWRTVKJKNQYEOS-SSDOTTSWSA-N	274.129	1.705	30	1	CDEF	
NS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1	29124035	GZRBQSAJFPOMOT-UHFFFAOYSA-N	258.302	1.129	30	1	CDEF	in-vivo
C[C@H](C#CC[N+](C)(C)C)N(C)C(=O)C(F)(F)F	27650438	FAQRCFKGUYNHMB-SECBINFHSA-N	251.272	1.105	30	1	CDEF	
C=CCCCCCC=C[C@H](O)C#CC#C[C@H](O)[C@H](C)O	2356549437	BEZRAMBFCSSHHE-ULQDDVLXSA-N	276.376	1.789	30	1	CDEF	
C=C[C@](C)(O)CC(=O)C[C@@]1(C)CC[C@@H](C(C)(C)O)O1	2356557076	ZFYOQBDWZOFODY-AEGPPILISA-N	270.369	1.981	30	1	CDEF	
COC(=O)C[C@H](O)CC1=CC(=O)c2c(O)cccc2C1=O	2356647899	XQWCKMPXEBEQLU-SECBINFHSA-N	290.271	1.012	30	1	CDEF	
CC=CCCC(=O)CC1=C(C)C(=O)[C@](C)(O)[C@@H](O)C1	2356815874	CWFBVTSRJIREEZ-DZGCQCFKSA-N	266.337	1.703	30	1	CDEF	
CC(C)(C)NC[C@H](O)COc1nscc1C#N	27769444	NSOULBDXCYQOLQ-VIFPVBQESA-N	255.343	1.143	30	1	CDEF	
Cc1ccccc1CN1CC=C(CCC(=O)NO)C1=O	34396603	FCOHMHUBUVRIQI-UHFFFAOYSA-N	274.320	1.549	30	1	CDEF	
N#CCn1c2ccccc2c2nc3nonc3nc21	474605848	GMXMUBJUKKNPAE-UHFFFAOYSA-N	250.221	1.644	30	1	CDEF	
CC1=CC(=O)C[C@](C)(CO)[C@@]1(O)/C=C/C(C)=C/C(=O)O	13303526	AVFORCKFTWHFAR-CZWSXZDKSA-N	280.320	1.222	30	1	CDEF	endogenous,in-man
O=C1CCc2cc(C#CCn3ccnc3)ccc2N1	13449996	KTNCKMLXQOHYDA-UHFFFAOYSA-N	251.289	1.820	30	1	CDEF	
N/N=C/[C@H](CC(=O)c1ccncc1)C(=O)c1ccncc1	103245550	AVJRCOBVSMKYQC-UZPSYVQNSA-N	282.303	1.493	30	1	CDEF	
Cc1ccccc1[C@H]1O[C@H]1S(=O)(=O)N1CCOCC1	26295046	PCJDOHSCMMAEFE-OLZOCXBDSA-N	283.349	1.054	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CC[C@H](O)C(=O)[C@H]3C[C@@H]12	2356471712	XGQQKXZSTGPMRZ-DMIRSCGOSA-N	250.294	1.224	30	1	CDEF	
CC(C=C[C@]1(O)C(C)=CC(=O)C[C@@]1(C)CO)=CC(=O)O	2356679508	AVFORCKFTWHFAR-GJZGRUSLSA-N	280.320	1.222	30	1	CDEF	
C=C(CO)[C@@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(C)=O	2356682571	NPCSMXBJIGINBR-GJZGRUSLSA-N	276.288	1.803	30	1	CDEF	
C[C@@H]1C(=O)C2=C([C@H](O)[C@](C)(CO)C2)[C@]2(C)CC[C@@H]12	2356739275	NZWXMRFXFZBUBR-PDRAWDMGSA-N	250.338	1.681	30	1	CDEF	
COc1cc(O)c2c(c1)C1=C(O)C(=O)C[C@]1(C)OC2=O	2356801948	QXHSXIRIVXVUSD-AWEZNQCLSA-N	276.244	1.572	30	1	CDEF	
C/C(=C\C(=O)C[C@](C)(O)c1ccc(C(=O)O)cc1)CO	66167170	OOKUFYZVDOLCQH-VSGCLNPGSA-N	278.304	1.490	30	1	CDEF	
COc1cc(/C=N/N=c2\[nH]ccs2)cc(OC)c1O	75280204	CPKAQTXCWONZDO-VGOFMYFVSA-N	279.321	1.734	30	1	CDEF	
C=C(CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@](C)(O)[C@H](O)C1	257405572	DIVJRNQAZRYCIO-COMQUAJESA-N	272.385	1.367	30	1	CDEF	endogenous,in-man
N#CN/C(=N/C[C@H]1CC[C@H](c2cnc[nH]2)C1)NC1CC1	653864098	ACIIRLLKFPZHTL-QWRGUYRKSA-N	272.356	1.472	30	1	CDEF	
C[C@]12CCC(=O)C=C1CCc1cc3c(O)nc(O)nc3nc12	587561534	JCDZHQWTKXBMMS-INIZCTEOSA-N	297.314	1.929	30	1	CDEF	
O=c1[nH]c2ccccc2c(=O)n1/N=C\c1ccccc1O	526599	KAFIDOQQCAYOMG-SXGWCWSVSA-N	281.271	1.278	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)-c1ccccc1[C@@H]2O	103241387	YOOIXEJQSQGLKA-ZDUSSCGKSA-N	267.288	1.162	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@](C)(CC[C@H](O)[C@]3(C)O)CC[C@H]12	2356530202	HTOITNHFWAHEHQ-DNNYSMPMSA-N	266.337	1.406	30	1	CDEF	
CC1=CC[C@H]([C@@](C)(O)CC=C[C@@H](CO)C(=O)O)CC1=O	2356530745	KACVMEMFQAZWRF-HUBLWGQQSA-N	282.336	1.302	30	1	CDEF	
COC[C@@H]1C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]21	2356607693	NJXSWQXKMKLHDG-CJLROXEISA-N	296.363	1.439	30	1	CDEF	
C=C1[C@H](O)[C@@H]2C(=CC[C@H]3[C@@H]2[C@@H](O)C[C@H]3C)[C@]1(C)O	2356650734	PYQVJGJRCRIBAC-PAGRHMCKSA-N	250.338	1.248	30	1	CDEF	
O=C1Cc2ccc(-c3ccc(O)cc3)cc2C(=O)N1O	40847073	QYEIBTDIMWDPAP-UHFFFAOYSA-N	269.256	1.973	30	1	CDEF	
COc1cc2oc(=O)ccc2cc1[C@H]1OC(=O)[C@H]2O[C@@]21C	195483744	OTFLUBRPYSLVCB-UMVBOHGHSA-N	288.255	1.557	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3/C=C\C3=C[C@@H](OC3=O)[C@H]12	238742070	DRUYMRSAKYIRAE-QETIAXSKSA-N	274.272	1.053	30	1	CDEF	
CCc1ccccc1Cn1cccc(/C=C/C(=O)NO)c1=O	143794529	WMLUEGCPIUVMRL-MDZDMXLPSA-N	298.342	1.978	30	1	CDEF	
C=C(COC(C)=O)[C@H](O)Cc1cc(C(C)=O)ccc1O	238752932	PRGQXORAHVYSHZ-OAHLLOKOSA-N	278.304	1.618	30	1	CDEF	
O=C[C@H](c1ccncc1)[C@@H]1NCCc2c(C(=O)O)cccc21	963131826	OPUIIGBFHITTGP-HZPDHXFCSA-N	296.326	1.949	30	1	CDEF	
C=C1[C@@H](O)C[C@@H]2[C@H](C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	13326716	IBIJTDJAWRYXRF-YFAKQXECSA-N	266.337	1.118	30	1	CDEF	in-man
COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@@H]4[C@H](C2)N(C)CC[C@@]314	13404934	XYYVYLMBEZUESM-FVEFGIFQSA-N	297.354	1.709	30	1	CDEF	
CNC1=NC(=O)[C@H]([C@H](/C=N\O)c2c[nH]c3ccccc23)O1	28769207	NNWKWGDXQMTJFL-OKSQBZAQSA-N	286.291	1.212	30	1	CDEF	
C=C1C[C@]2(C[C@H](O)C[C@](C)(O)[C@@H]3CC=C[C@@H]32)OC1=O	2356551740	PUTRCODLHXBWBL-RKEKIRQTSA-N	264.321	1.326	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCC[C@@]1(C)O[C@H]21	2356630781	DAIIXEWQEXVGNA-WPLOAARJSA-N	264.321	1.733	30	1	CDEF	
NS(=O)(=O)c1ccc(C#Cc2cccc(F)c2)cc1	72125980	JDTYHDTXJXYPHT-UHFFFAOYSA-N	275.304	1.873	30	1	CDEF	
O/N=C(\Cc1ccc(O)cc1)c1c(O)cc(O)cc1O	40423553	AGCQIEZNKGNGTA-RVDMUPIBSA-N	275.260	1.930	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1CC[C@H](O)[C@]12CO	238774140	WHRVEOYAUAOADS-PCKATOIHSA-N	266.337	1.264	30	1	CDEF	
CC(C)N(C(=O)[C@]12[C@H]3[C@@H]4[C@@H]5[C@@H]3[C@]1(C#N)[C@@H]5[C@@H]42)C(C)C	254216562	KBJJRODRLICCQR-DJHWDZEISA-N	256.349	1.893	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(C(=O)C=CO[C@H]1C)[C@@H](C2)C3=O	587448137	BRALDWIWGYYLBD-DCVWNHFUSA-N	286.283	1.683	30	1	CDEF	
N#Cc1ccc(C2CN(C(=O)C[C@@H]3CCN(C#N)C3)C2)nc1	1857577136	DXTDIMLMAZSPBY-LBPRGKRZSA-N	295.346	1.072	30	1	CDEF	
CO[C@@H]1C=C(C)C[C@@]2(O)OC(=O)C(C)=C2C(=O)C[C@H](C)C1	2356401502	HUMMQJKQFLFFLC-RCAYSMOQSA-N	294.347	1.899	30	1	CDEF	
CC1=C2CC[C@H](C)[C@]3(O)C=CC(=O)[C@@]3(C)[C@H]2OC1=O	2356415172	BPVQNBYPLJDFIA-GLOMQCLRSA-N	262.305	1.535	30	1	CDEF	
C[C@@H](c1ccc(Cl)nc1)N1CCN/C1=N\[N+](=O)[O-]	103183747	PCQCQCIFVHSSNM-ZETCQYMHSA-N	269.692	1.249	30	1	CDEF	
O=C(O)CCSC1=CC(=O)c2c(O)ccc(O)c2C1=O	26022649	MBOZOMSQBFFOGG-UHFFFAOYSA-N	294.284	1.569	30	1	CDEF	
O=C(NO)[C@@H]1CCC(=O)N1Cc1ccccc1Cl	73295901	DBVRYQPCZBWOIA-JTQLQIEISA-N	268.700	1.336	30	1	CDEF	
C=C[C@]1(C)C[C@]2(O)CC(=O)C(O)=C2C[C@H]1C(=C)C(=O)OC	2356667865	TXXNMPWFTLQVBV-AMKSKSKJSA-N	292.331	1.834	30	1	CDEF	
C=C[C@H](O)c1ccc2c(c1CO)O[C@@H](C(C)(C)O)C2	2356821294	FZDUUBNBZKNAFZ-QWHCGFSZSA-N	264.321	1.473	30	1	CDEF	
C=C(C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@@H]2CC[C@H](C(C)=O)[C@@H]12	238755834	BLYQWUQCSJTPOL-QZOBBIQNSA-N	252.354	1.926	30	1	CDEF	
N#Cc1cnc(Nc2ccc([C@H]3CNCCO3)cc2)nc1	149996179	LQKRWYFWHIWOMV-CQSZACIVSA-N	281.319	1.753	30	1	CDEF	
Cc1cc2c(cc1F)[C@]1(NCC2)C(=O)C=CN(C)[C@H]1C	962146271	NNQXUFIXKCJDSU-ZBEGNZNMSA-N	274.339	1.892	30	1	CDEF	
O=C1C=C[C@]23CCN(Cc4c2ccc2c4OCO2)[C@H]3C1	1772581426	CJOQJMBYXICUFR-HOCLYGCPSA-N	269.300	1.770	30	1	CDEF	
O=C(O)c1cccc(O[C@H](CCCS)C(=O)O)c1	13686680	KUHQPVJMGPHXPD-SNVBAGLBSA-N	270.306	1.927	30	1	CDEF	in-vivo
CCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccccc1	13808875	UNLFOWWEZQHCHX-NSHDSACASA-N	271.338	1.525	30	1	CDEF	
O=C1C=CC(=CNNc2ccc([N+](=O)[O-])cn2)C=C1	17302206	CDKHBFMOMKKLLJ-UHFFFAOYSA-N	258.237	1.485	30	3	CDEF	
O=C([C@H]1C(=O)N(O)C(=O)c2ccccc21)N1CCCCC1	204599269	KYGHPTRMPBTVAW-LBPRGKRZSA-N	288.303	1.154	30	1	CDEF	
C[C@H]1C=C(CC=CCC#CC#CC#CCO)C(=O)O1	2356399573	ZGKQPJRZFFMQMR-AWEZNQCLSA-N	254.285	1.197	30	1	CDEF	
Cc1ccc(C)c(-c2cc(N)c(C(=O)N=C(N)N)o2)c1	28822438	JJIVIGRWRHEGTC-UHFFFAOYSA-N	272.308	1.559	30	1	CDEF	
C=C1CC[C@H](O)C(C)=C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1	2356586276	SWSLGFOBHAQXHO-XDQVBPFNSA-N	264.321	1.492	30	1	CDEF	
N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)Cc1ccccc1	96902494	TZVKCNNNHABFJO-MQYQWHSLSA-N	255.321	1.069	30	1	CDEF	
C=C[C@H]1CC[C@@]2(O)[C@@](C=C)(C1)C[C@]1(O)C[C@H](O)CC[C@]12O	238780814	YZVWXMHQIMVSCM-OIBBZDHESA-N	294.391	1.287	30	1	CDEF	
C=C(CN(C)C)c1nc2ccc(S(=O)(=O)CC)cc2[nH]1	587190756	NIRCQXWACJNXJX-UHFFFAOYSA-N	293.392	1.931	30	1	CDEF	
C=C(CN(C)C)c1nc2cc3nc(O)[nH]c3cc2[nH]1	587189717	DBMANZHVPSSYPG-UHFFFAOYSA-N	257.297	1.720	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(C(=O)C=CN(C)[C@@H]1C)[C@@H](C2)C3=O	587434543	ANEAOBQRULQIGT-ZPQPFTAQSA-N	299.326	1.598	30	1	CDEF	
COC(=O)C[C@@H]1C(=O)C=CN(Cc2cccs2)C1=O	958029502	JAYCDCZBJRQKOU-SNVBAGLBSA-N	279.317	1.352	30	1	CDEF	
CC#CC#CC#C/C=C/C(=O)NCCc1ccccc1	13434007	CIPVBKJMKXKOFD-SDNWHVSQSA-N	261.324	1.932	30	1	CDEF	
CCN(CC#N)C(=O)[C@@H](N)C12C[C@@H]3C[C@@H](CC(O)(C3)C1)C2	13976243	CUWIFARYEDKKRP-HAGFODQVSA-N	291.395	1.017	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)CC[C@@]23C(=O)O[C@H]1[C@@H]3O	2356393998	ZWKJYFGQYZANRE-YYQHBFALSA-N	266.337	1.406	30	1	CDEF	
CO/N=C1/c2ccncc2C(=O)c2cn(CCN(C)C)cc21	101424112	ZDNXJHATLZKMKL-SDXDJHTJSA-N	298.346	1.388	30	1	CDEF	
CC(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	26965759	QFZMWCMMDSCJDS-CHWSQXEVSA-N	260.293	1.267	30	1	CDEF	
COC(=O)C=CC#CC#CC=CCOC(=O)C(C)C	2356685694	ARJHCOWIKBCCDX-UHFFFAOYSA-N	260.289	1.478	30	1	CDEF	
CC1=C[C@H](C)CC(=CC[C@@H](CC(N)=O)CC(=O)O)C1=O	2356785528	AHXIORXJXVMBQC-ONGXEEELSA-N	279.336	1.824	30	1	CDEF	
CC(C)C1=CC2=C(C(=O)C[C@H]2C)[C@@](C)(O)C[C@H]1O	34753945	WLVFIKBXIVYVEO-PKPZWWHKSA-N	250.338	1.990	30	1	CDEF	biogenic,in-vitro
C=C1C[C@H](O)[C@@H]2[C@H](OC(=O)[C@]23C[C@@H](C)O3)[C@H]2C(=C)CC[C@@H]12	197290324	SKCZNKOWUHMFNX-BTYLPEKESA-N	290.359	1.979	30	1	CDEF	
N#Cc1cc(F)cc(C#Cc2cccc(CO)n2)c1	84690610	HLZCPHUETPPBIE-UHFFFAOYSA-N	252.248	1.984	30	1	CDEF	
CCC/C=C/C=C/[C@H]1C[C@@H](O)[C@@H](O)C(=O)[C@@H]1C=O	238752475	MHZVWXOKIRZLCJ-UYVPECNLSA-N	252.310	1.025	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)C([C@H](O)CC(C)=O)=CC[C@H]12	238744581	FVJAKCWZKUQZHO-IYMWITQMSA-N	264.321	1.781	30	1	CDEF	
CCC(=O)Nc1ccc(/C(C)=N/NC(N)=S)cc1	299871937	ZNBBBFTXMYXMOX-OVCLIPMQSA-N	264.354	1.592	30	1	CDEF	
CCS(=O)(=O)Oc1ccc2c(C)c(C#N)c(=O)oc2c1	1772611701	PDSMYLQMNURHPO-UHFFFAOYSA-N	293.300	1.702	30	1	CDEF	
N#Cc1cccc(N2CCN([C@H]3CN4CCC3CC4)C2=O)c1	13765754	QBMMLFZSTAUKII-INIZCTEOSA-N	296.374	1.894	30	1	CDEF	
CCNC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	17189306	VIVAYDMPIRHVDB-GHJJGOHKSA-N	291.391	1.991	30	1	CDEF	
C[C@@]1(C(=O)NCCC#N)CON=C1c1ccccc1	2459512	YVJVYTNYKYZHQI-CQSZACIVSA-N	257.293	1.457	30	1	CDEF	
CC1(C)C(=O)C=C[C@]1(C)C1=CC(=O)[C@@](C)(CC(=O)O)O1	2356323349	BUIWHVJAXLEZHG-HUUCEWRRSA-N	278.304	1.874	30	1	CDEF	
COc1ccc(/C(O)=C2\C(=O)CN(C3CC3)C2=O)cc1	103293370	MJKFKLXXGKOFSF-YPKPFQOOSA-N	273.288	1.538	30	1	CDEF	
C=C1C(=O)O[C@]23CC(C)(C)[C@@H]4O[C@@]42[C@H](C)CC[C@@]13O	102945273	VLJBPLOIFLPLAP-FPCHLHPZSA-N	264.321	1.567	30	1	CDEF	
CCCCCC[C@H](N)C(=O)N(O)CCC[N+](C)(C)C	64560762	WAXOWLUSUKWEMC-ZDUSSCGKSA-N	274.429	1.598	30	1	CDEF	
O=S(=O)(N/N=C\c1cccnc1)c1ccccc1	33303658	LLXOPCDYNFFJAF-UVTDQMKNSA-N	261.306	1.394	30	3	CDEF	
C=C1C(=O)C[C@H]([C@](C)(O)CCC=C(C)C)[C@@H](O)[C@H]1O	2356504024	CBBNBHQRNCDHQF-SPWCGHHHSA-N	268.353	1.351	30	1	CDEF	
C[C@@H]1C(=O)C=C[C@]2(C)[C@H](O)C[C@H](C(C)(C)O)C[C@H]12	2356684642	UGCZKAVFWFYLGE-RDBXRGDRSA-N	252.354	1.926	30	1	CDEF	
CCCCCCC=C[C@@H]1O[C@@H]2CC(=O)O[C@H]2[C@H]1O	2356800467	RAFLDHZZPYXCPU-UZGDPCLZSA-N	254.326	1.957	30	1	CDEF	
COc1ccccc1N(CC(=O)O)C(=O)CCS	28261417	NSTPHZWJOIAGOZ-UHFFFAOYSA-N	269.322	1.433	30	1	CDEF	
O=C(NO)[C@H](Cc1ccccc1)C(=O)NCc1cccnc1	35270142	QPKJKGWAJHQVKF-CQSZACIVSA-N	299.330	1.062	30	1	CDEF	
O=C(CCCCCNC(=O)c1cccc2[nH]ccc12)NO	13490051	VZSLJRSFQLXKHI-UHFFFAOYSA-N	289.335	1.964	30	1	CDEF	
CN/N=C(\C)c1nc(N)nc(N)c1-c1ccc(Cl)cc1	169342130	GHIFLNUDDQLDAS-IFRROFPPSA-N	290.758	1.905	30	1	CDEF	
O=C(NO)c1cnc(NCc2ccc(Cl)cc2)nc1	166666576	QSQSVNQIIWPPPI-UHFFFAOYSA-N	278.699	1.861	30	1	CDEF	
C=C1[C@H](O)C[C@H]2[C@@](C)(C(=O)O)CCC[C@]2(C)[C@H]1C(=O)O	205251369	XEHJYBQKYQRULM-UPYBOPHASA-N	282.336	1.905	30	1	CDEF	
CCOC(=O)N/C(S)=N\N(C)C1=NCC(C)(C)S1	6385551	JLJRKLQSICAXDV-UHFFFAOYSA-N	290.414	1.747	30	1	CDEF	
N#Cc1ccc(/C=C/C(=O)NC2=NCCS2)cc1	44817339	NVDKPDYLMNHKPK-AATRIKPKSA-N	257.318	1.790	30	1	CDEF	
C=C(C)CN1Cc2cccc3c2[C@](O)(C[C@@H]1C)C(=O)N3	6495285	HHFCEHFUHAQKOH-MEDUHNTESA-N	272.348	1.997	30	1	CDEF	
CCC(=O)N(CC)C1=C(O)c2ccccc2C(=O)C1=O	100432488	RCZHJHOMZIJEAZ-UHFFFAOYSA-N	273.288	1.937	30	3	CDEF	
C=C(C)Cn1c(=O)n(CCC(C)C)c(=O)c2[nH]cnc21	28017823	AMLYDJRJWRSBTB-UHFFFAOYSA-N	276.340	1.509	30	1	CDEF	
CCCCCC[C@@H]1O[C@@H]2C3=C(O[C@@H]2[C@H]1O)[C@H](O)CCC3=O	2356583958	NZILGJJOROLVAH-JOCHCUSFSA-N	296.363	1.462	30	1	CDEF	
CC(=O)C[C@]1(O)C(=O)C2=CO[C@@H](C)[C@@H](C)C2=C(C)C1=O	2356719471	ZAMIESVSOVVQRX-UYNUJQBQSA-N	278.304	1.104	30	1	CDEF	
C=C1CO[C@]2(O)C[C@H](C)C3=C(C[C@](C)(CO)C3)[C@@]12O	2356720461	AUSSNWVQWKASCI-MOZUYYIMSA-N	266.337	1.121	30	1	CDEF	
CCCCCCCCC[C@H](O)C[C@H](O)[C@@H](O)C(=O)OC	2356734482	RMZHRCHXTBTPGS-MELADBBJSA-N	290.400	1.773	30	1	CDEF	
CC1=CC(=O)C2=C(C1=O)[C@]1(CC[C@H]2C)OC(=O)C=CC1=O	2356789500	DJNVPRJKLGLZFA-VPTHRUTESA-N	286.283	1.232	30	1	CDEF	
COc1cc(O)c2c(c1)C1=C(O)C(=O)C[C@@]1(C)OC2=O	2356801949	QXHSXIRIVXVUSD-CQSZACIVSA-N	276.244	1.572	30	1	CDEF	
CC(C)C[C@@H](NC(=O)c1cccc(N)c1)C(=O)NCC#N	82061408	ZZUXTLHHXTUBKA-CYBMUJFWSA-N	288.351	1.053	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@H](O)[C@H](O)[C@@]3(C)CC[C@H]12	85531123	QUADCEAWAPLLMB-AYOJLIKFSA-N	280.364	1.652	30	1	CDEF	biogenic,in-vitro
CO[C@@]12C[C@@]34O[C@@H]3CC[C@H](C)[C@@]4(C)C(=O)C1=C(C)C(=O)O2	238786155	KUOOZGVTOMLISP-BVDWAVSDSA-N	292.331	1.749	30	1	CDEF	
C=CCC1=CC=C/C(=C\Nn2c(C)nnc2C)C1=O	13130499	BBJGUIPAOJXGMN-UKTHLTGXSA-N	256.309	1.964	30	3	CDEF	
CCOc1nc(NC(=O)CC(C)C)cc(N)c1C#N	14960026	GRLTUBWHERWKSB-UHFFFAOYSA-N	262.313	1.919	30	1	CDEF	
C=C1[C@H]2[C@H](CO)C[C@](C=O)([C@]1(C)C1CCCC1)[C@]2(O)OC	2356354917	APDVYWCYZJTSMI-JVNPIMRCSA-N	294.391	1.901	30	1	CDEF	
N#Cc1ccccc1Cn1cccc1C(=O)CC(=O)C(=O)O	28524822	BYQMKBVNJRMQAR-UHFFFAOYSA-N	296.282	1.635	30	1	CDEF	
C=C(CO)[C@H]1Oc2cc(C(C)=O)c(O)cc2[C@H]1OC	2356551620	MCRPKFMBAQSGDE-ZIAGYGMSSA-N	264.277	1.592	30	1	CDEF	
CC#CC#CC#CC=CC=C[C@@H](CCO)OC(C)=O	2356597137	VKMIPGGGIMVLND-INIZCTEOSA-N	256.301	1.443	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](O)[C@@H]12	263635953	BLDTUWFMPJJRPR-MGPQQGTHSA-N	264.321	1.494	30	1	CDEF	
CC[C@@H]1OCCC[C@@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	586909888	FWOVVGBGZWDJFY-KWQFWETISA-N	282.307	1.769	30	1	CDEF	
COC(=O)[C@H]1C[C@@H](OC(C)=O)C=C2C(=O)CC[C@H]21	5664499	OTFGUENZDCZDMS-NGZCFLSTSA-N	252.266	1.017	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](O)[C@H]12	5735885	IOUNDPHKKPZPKB-XEPQRQSNSA-N	264.321	1.470	30	1	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)C(=C[C@H](O)C[C@@H]2C)C[C@@H]1O	2356327552	DAVVJPQMLBOZPK-KLLKFSIISA-N	252.354	1.639	30	1	CDEF	
C=C1CC(=O)[C@@H]2C(=C)[C@H](O)C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	2356533455	GEIBYCLALAGPDY-RMCGEDIKSA-N	262.305	1.246	30	1	CDEF	
CC(=O)c1cc(C)cc(/C(O)=N/c2nnn[nH]2)c1O	27634265	MQJGCNRFNGZKTO-UHFFFAOYSA-N	261.241	1.053	30	1	CDEF	
C=CCNc1nc(N)c(C(=O)c2ccccn2)s1	95920618	UJHTWFHWKSDNFF-UHFFFAOYSA-N	260.322	1.949	30	1	CDEF	in-vitro
N#C[C@H]1CC[C@@H](Nc2ncnc3c(=O)[nH]ccc23)C1	96285233	DFQJASMSYQOPGG-DTWKUNHWSA-N	255.281	1.422	30	1	CDEF	
N#Cc1nc2nc([C@@H](N)c3ccsc3)[nH]c2nc1C#N	587025850	IREYRNNTYHVXKI-VIFPVBQESA-N	281.304	1.206	30	1	CDEF	
N#Cc1cccc2nc(-c3cnc(N)c([N+](=O)[O-])c3)[nH]c12	587268470	ZINVNIBPLKQJKN-UHFFFAOYSA-N	280.247	1.987	30	1	CDEF	
N#Cc1cc(-c2nc3cc[nH]c(=N)c3[nH]2)ccc1O	587187031	AEGKJVZDKXZYHS-UHFFFAOYSA-N	251.249	1.615	30	1	CDEF	
C(=NOCc1ccccc1)c1nc2ncncc2[nH]1	587189530	COKJHKMDWLMPPZ-UHFFFAOYSA-N	253.265	1.904	30	1	CDEF	
C=CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O	13473632	MJCQAXMJLOGLCR-UHFFFAOYSA-N	282.303	1.276	30	1	CDEF	
COc1cc(O)c2c(c1O)C(=O)C(C[C@H](C)O)=C(C)C2=O	2356383291	IKXYXYIUAROVOL-LURJTMIESA-N	292.287	1.573	30	1	CDEF	
C=CCOc1ccccc1C(=O)OC[C@H](O)CNC(C)C	25970463	GFNHPWSZFRJUOF-CYBMUJFWSA-N	293.363	1.767	30	1	CDEF	
CC=CC1=C(CO)[C@H](O)[C@@H]2O[C@@]2(CC=C(C)C)C1=O	2356557277	IIGGBGHNVOFBQW-QEJZJMRPSA-N	264.321	1.289	30	1	CDEF	
C=C1CC[C@H](O)C(C)=C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](O)C1	2356586277	SWSLGFOBHAQXHO-XUXIUFHCSA-N	264.321	1.492	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC[C@]3(C)C[C@@H]3[C@H](O)[C@@H]12	2356587598	QMSDSSJNVXCRON-JDPLCVSVSA-N	278.348	1.572	30	1	CDEF	
N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1ccccc1	84616481	INJITBQMFDNYGO-NSHDSACASA-N	293.273	1.176	30	1	CDEF	
CCOc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N	84689621	JUNWGTQNFTURHK-UHFFFAOYSA-N	297.318	1.777	30	1	CDEF	in-vitro
C=C(C)[C@@H]1Cc2c(cc(O)c3c(=O)cc(CO)oc23)O1	238774692	VFCROWZMKRQIHI-LBPRGKRZSA-N	274.272	1.871	30	1	CDEF	
N#Cc1cccc2nc([C@@H](O)C3CCOCC3)[nH]c12	586914112	SWSDHQJVPWTWPQ-ZDUSSCGKSA-N	257.293	1.895	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)C=COC=C4C(=O)O[C@@H]([C@@H]12)[C@H]43	14594440	RDKCUUKYUOOMPS-IAGXKZSMSA-N	274.272	1.464	30	1	CDEF	
C=C[C@@H]1CC[C@@]2(O)[C@](C=C)(C1)C[C@]1(O)C[C@H](O)C=C[C@@]12O	169370809	PTICJLVVHGYEPQ-HDKMNVHJSA-N	292.375	1.063	30	1	CDEF	
C/C(=N\NC(N)=S)C1[C@@H]2[C@@H]3[C@@H]4C[C@H]5[C@H]3C[C@@H]2[C@@H]5[C@H]14	169694264	ALFWJIDUOABPHT-PTUYDEPKSA-N	261.394	1.590	30	1	CDEF	
CNC1=C(C(=O)CCC(=O)OC)C(=O)CC(C)(C)C1	104091627	ZZDKSAZVPYGOEE-UHFFFAOYSA-N	267.325	1.371	30	1	CDEF	
CC1(C)CC(=O)C2=C(O1)[C@]13C[C@@H]1C(C)(C)O[C@@H]3[C@H](O)C2	2356629373	BRIZKGNSBNBPFG-REEMIGECSA-N	278.348	1.957	30	1	CDEF	
CC1=C2[C@H](C)[C@H](C)O[C@]23O[C@H](C)[C@H](C)O[C@@]3(O)CC1=O	2356723151	ZKJBPMKFQZIISQ-QVCMQEILSA-N	282.336	1.539	30	1	CDEF	
CC(C)C(=O)[C@@H]1C[C@](C)(O)C2=C([C@H](C)CC2=O)[C@@H]1O	238784118	HSKFMRHLLSXFBY-PPZCWDAYSA-N	266.337	1.249	30	1	CDEF	
C=C1C(=O)O[C@@H]2C/C(C)=C\CC/C(CO)=C/[C@H](O)[C@H]12	238787564	WMFCEEAYDCXJCA-AWHVHEKXSA-N	264.321	1.494	30	1	CDEF	
C=C[C@@H]1C[C@H](C(C)(C)O)O[C@]12CC(=O)C(C)=CC2=O	95618160	MATQAMIEUDKYBO-WDBKCZKBSA-N	264.321	1.575	30	1	CDEF	endogenous,in-man
C[C@@H]1C(=O)C2=CC(C)(C)C[C@]2(O)[C@@]2(C)C[C@@H](O)[C@H]12	1857634841	VDPYYBKYFBILOM-MNXJYESYSA-N	250.338	1.680	30	1	CDEF	
CN1CC(=O)N2c3ccccc3C(C)(C)[C@]2(S)C1=O	169347688	ADIHKWRODOBPAY-CQSZACIVSA-N	276.361	1.409	30	1	CDEF	
COC(=O)/C(=N/Nc1ccccc1C(=O)OC)[C@H](C)N=O	169691880	VYNOTBBEZCTJGU-NIYMHHKZSA-N	293.279	1.569	30	1	CDEF	
CCCOCC1=CS(=O)(=O)c2ccccc2C1=O	27989579	CXUHYSPTACLCKW-UHFFFAOYSA-N	266.318	1.967	30	1	CDEF	
C[C@@H]1CN1C1=CC(=O)c2c(cc3n2C[C@H]2C[C@H]32)C1=O	100897555	DVFNHCFGOPBJTK-PUSVYEBOSA-N	254.289	1.572	30	1	CDEF	
CCOC(=O)CNC1=CC(=O)c2ccccc2C1=O	101104516	WFPSAACWEZBMIS-UHFFFAOYSA-N	259.261	1.102	30	1	CDEF	
O=C(O)CSC1=CC(=O)c2c(O)ccc(O)c2C1=O	28464908	YIMUTBFBVNEJMK-UHFFFAOYSA-N	280.257	1.179	30	1	CDEF	
N#Cc1c(S)nc(-n2[nH]c(=O)cc2N)c2c1CCCC2	66112641	PKFQLLIKZZPLEK-UHFFFAOYSA-N	287.348	1.182	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CCC=C(CO)CC[C@H]12	2356524365	BAURYGOYSLZFPX-CXTNEJHOSA-N	264.321	1.734	30	1	CDEF	
CC1=C[C@@H](C)CC(=CC[C@@H](CC(N)=O)CC(=O)O)C1=O	2356785526	AHXIORXJXVMBQC-KOLCDFICSA-N	279.336	1.824	30	1	CDEF	
N#C[C@@H]1CS[C@H]2C[C@](N)(CCc3ccccc3)C(=O)N21	35812367	VBKFPTDUXZKHJG-VNHYZAJKSA-N	287.388	1.514	30	1	CDEF	
CCNC(=O)[C@@]1(C)CCCN1C(=O)c1ccc(C#N)cc1	61929473	GEYYYKCMQKVIOE-MRXNPFEDSA-N	285.347	1.689	30	3	CDEF	
CN1C=CC(=O)[C@@H](O)[C@@H]1c1ccccc1Br	72136180	QQJXKFWLKZAYNV-NWDGAFQWSA-N	282.137	1.879	30	1	CDEF	
N/C(=N\C1=NCCS1)[C@@H]1COc2ccccc2O1	49760057	IVHONNUPUDRGIN-JTQLQIEISA-N	263.322	1.286	30	1	CDEF	
C#CCNC(=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21	40465762	JXXSVIOYXBXAJG-UHFFFAOYSA-N	286.287	1.899	30	1	CDEF	
C=C1CC[C@H]2O[C@@]2(C)C[C@@H]2OC(=O)C(=C)[C@H]2CC1=O	238747193	USIVAPDVUIPNDQ-ZRQNBYAXSA-N	262.305	1.941	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@](C)(CC[C@H]12)[C@H](O)CC[C@@]3(C)O	257477985	LVABKRFKENTQBT-XZSFVTMWSA-N	266.337	1.406	30	1	CDEF	endogenous,in-man
C=CCc1cccc2nc(CNCCNCC(=O)O)[nH]c12	587229347	VWYUTNWHPVVPKI-UHFFFAOYSA-N	288.351	1.055	30	1	CDEF	
CCN(CC)CCN1NC(C)=N/C1=C1/C=CC=CC1=O	13125729	UDFRRGVZEQYWDA-FYWRMAATSA-N	274.368	1.474	30	3	CDEF	
C=CCNC(=O)N(O)C[C@@H]1COc2ccccc2O1	13740103	YGOIPFAJNMBAKQ-SNVBAGLBSA-N	264.281	1.413	30	1	CDEF	
C[C@@H](/N=C/c1c(O)oc2ccccc2c1=O)C(=O)O	8243445	YTYUSNKYSLCMTR-IOCLVDNSSA-N	261.233	1.391	30	1	CDEF	
O/N=C/c1cc[n+](C/C=C\C[n+]2ccc(/C=N/O)cc2)cc1	28902456	OGANKUBQSKACFA-UPHRSURJSA-P	298.346	1.134	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(CO)=C/CC[C@@]1(C)O[C@H]21	66079820	BAURYGOYSLZFPX-GLQWSRQYSA-N	264.321	1.734	30	1	CDEF	
N#C/C(=N\Nc1ccccc1Br)c1nnn[nH]1	103272337	ZAKZGMHUVAQVFH-MDWZMJQESA-N	292.100	1.302	30	1	CDEF	
CC#CC#CC=C1O[C@]2(CCCCO2)[C@@H](O)[C@@H]1OC(C)=O	2356551474	GSEJYTXIPBKHKH-OWCLPIDISA-N	290.315	1.117	30	1	CDEF	
C=C1CC[C@@H]2C(C)=CC[C@@H]3[C@H](OC(=O)[C@]3(O)CO)[C@@H]12	2356571698	ZLYAGNQILGTOEV-BIGJJFBESA-N	264.321	1.184	30	1	CDEF	
CC1(C)CC2=C(C(=O)[C@@H](O)[C@@]2(C)O)[C@]2(C)C[C@@H]2C1	34477098	KTKIBPTZPFNWGI-MKSSDUHQSA-N	250.338	1.824	30	1	CDEF	
CC(=O)N[C@@H](C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1	221054834	DAFFEGWJVUIJFO-XVXKCHKCSA-N	265.162	1.779	30	1	CDEF	
C=C1[C@@H](OC)O[C@@H]2C(C)=CC[C@@H]3[C@@H](C)CC(=O)[C@@]1(O)[C@@H]23	238781522	UXFPPZJZYMHBTF-JOACMLJGSA-N	278.348	1.836	30	1	CDEF	
C=C1C(=O)O[C@H](C2=C(C)CCC2=O)[C@@H]1[C@@H](O)CC(C)=O	238733557	QCXJFZHOTLSNKF-FPMFFAJLSA-N	278.304	1.104	30	1	CDEF	
C=C(CN(C)C)c1nc2ccc(C(=O)OC)cc2[nH]1	587190481	KKPPQFVMAHJQFO-UHFFFAOYSA-N	259.309	1.924	30	1	CDEF	
COC(C[C@@H]1O[C@@H]1[C@@H](O)[C@H](C)OCc1ccccc1)OC	13879079	SUCMYWUMZFCVRZ-MZGVZZPPSA-N	296.363	1.729	30	3	CDEF	
C=CC[C@@H]1C[C@@]2(O)C[C@H](C(C)(C)O)OC2=CC1=O	14515951	WTNZYSLGDGRFTH-GAJTVXKRSA-N	252.310	1.326	30	1	CDEF	
C=C1[C@H]2CC3=C(C)C(=O)O[C@]3(O)C[C@]2(C)CC[C@H]1O	15057386	VITHJONQLOCSGP-WAZAZEMKSA-N	264.321	1.676	30	1	CDEF	
CO[C@H]1C[C@@H]2C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1	101197493	DGFODDFZJTVDBE-QRTUWBSPSA-N	291.395	1.294	30	1	CDEF	
CCC(=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26579131	HBTPXXIPMVUPPG-KBPBESRZSA-N	274.320	1.657	30	1	CDEF	
C=C1CC2=C(C)C(=O)O[C@@]2(O)[C@@]2(O)CC[C@@H](C)C[C@H]12	35259267	SGNBPMCDRLGXPS-ZCLWBALQSA-N	264.321	1.676	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(=C)[C@@]1(O)[C@H]3C[C@](C)(O3)[C@H]21	32302858	UTQNDJBAYYDNTJ-OFVCQEMXSA-N	262.305	1.343	30	1	CDEF	biogenic,in-vitro
CC(=O)NC1=CC(=O)c2ccc(-c3ccc[nH]3)nc2C1=O	95602929	MUVQGKXKPAEUHO-UHFFFAOYSA-N	281.271	1.476	30	1	CDEF	
Cn1nc(-c2nc3ccc(C#N)cc3[nH]2)c(F)c1O	587155524	LYHOXHVAGAUGDE-UHFFFAOYSA-N	257.228	1.680	30	1	CDEF	
O=C[C@H]1Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587603192	NOPMLZQQORRBIR-OLZOCXBDSA-N	270.240	1.921	30	1	CDEF	
CC(C)=CCC/C(C)=C1\C[C@@H](O)[C@](C)(O)[C@@H](O)C1=O	14776505	NLHKOAOSUWNDDM-NRIAAUITSA-N	268.353	1.495	30	1	CDEF	
C/C(=N/NC(=S)N1CC=CCC1)c1ccccn1	169314810	ZLNJGHJHAYBRDW-PTNGSMBKSA-N	260.366	1.942	30	1	CDEF	
Nc1nonc1C(=N[C@H]1CCc2ccccc21)NO	1857570046	YXKZLVVRGCYFQA-VIFPVBQESA-N	259.269	1.065	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C(=O)O)=CCC[C@@]1(C)O[C@@H]21	1857628446	DBNGIDLFGHWUFD-JUFZMCDQSA-N	278.304	1.827	30	1	CDEF	
C[C@]12CC[C@@H]3O[C@]3(C)[C@H]1CC1=C(CO)C(=O)O[C@H]1C2	2356414334	UGCPKLPTHVFLMC-JQPXUNLUSA-N	264.321	1.568	30	1	CDEF	
CCC(=O)ON1C(=O)COc2ccc(Cl)cc21	103290409	QKKXJQCICDFYSG-UHFFFAOYSA-N	255.657	1.934	30	1	CDEF	
COc1ccc(/N=C/C2C(=O)N(C)C(=O)N(C)C2=O)cc1	103235856	OHOYJUQMDMTNOT-OVCLIPMQSA-N	289.291	1.064	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C[C@@H](O)C[C@@](C)(O)[C@@H]2C1	38955932	ZVJCVPQIEVSWAD-MYYUVRNCSA-N	268.353	1.956	30	1	CDEF	
O=C(CC1CCN(C(=O)c2ccccc2)CC1)NO	71296429	YZJUXIDYEAYREY-UHFFFAOYSA-N	262.309	1.434	30	1	CDEF	
CC1=C[C@H]2O[C@H]3C[C@@H](O)[C@](C)([C@]34CO4)[C@]2(C)[C@H](O)C1	85849334	HSKDIWXLQLBLPQ-VVRFCBCGSA-N	266.337	1.011	30	1	CDEF	in-man
C=CS(=O)(=O)N1CCN(c2ccc(C#N)cc2)CC1	618020217	MEMKFDYCALHSQF-UHFFFAOYSA-N	277.349	1.154	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)C[C@]3(C)O[C@H]3C[C@H]12	263637814	PRFWDFBVAWMKOR-PFFFPCNUSA-N	264.321	1.733	30	1	CDEF	
C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\[C@@H](O)CCCCCC	5973076	VAHRGQLBSHWDKX-HEDBHGFYSA-N	276.376	1.789	30	1	CDEF	
CC1=C2C(=O)C[C@]2(C)[C@H]2CC(C)(C)C[C@@]2(O)[C@@H]1O	205748292	RRRONDJVEDNVCQ-LTZCYQRMSA-N	250.338	1.824	30	1	CDEF	
O=C1N[C@H]2CCCC[C@@H]2N=C1/C=N/Nc1ccccc1	103272710	XGJQSBZLILIUBS-MUEVSNKISA-N	270.336	1.966	30	1	CDEF	
Cc1ccc2oc(=O)c(C[C@H](C)C(=O)NO)cc2c1	28979000	HNNDIXHHVAZLIV-VIFPVBQESA-N	261.277	1.785	30	1	CDEF	
CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1=CCCCO1	26970258	RDRNNJUYAZRIDC-NSHDSACASA-N	295.335	1.194	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@H](C)[C@@H](O)C[C@@H]3O	2356519208	SAODDFTVLOJHHI-ZVSMKJGCSA-N	264.321	1.182	30	1	CDEF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC[C@]2(C)O[C@H]2C[C@@H]1O	2356598428	PNXAVRUABLDLOM-JVOIICGBSA-N	266.337	1.813	30	1	CDEF	
CC1=CC(=O)[C@](C)(O)C(=O)C1=NCc1ccccc1	2356605471	HRXAUDACLOQULD-HNNXBMFYSA-N	257.289	1.477	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C)=C[C@@H](O)[C@@H]12	2356632983	WMVRNUCMFRNMFV-HVNMYJMUSA-N	264.321	1.733	30	1	CDEF	
CCCCCCC=C[C@H](O)[C@@H](O)[C@H]1CCC(=O)O1	2356799502	UNHVNJZHFJHEAM-OUCADQQQSA-N	256.342	1.940	30	1	CDEF	
CCCC[C@H](NC(=O)c1cccc(N)c1)C(=O)NCC#N	82064839	DOCMDEOJTUVNPE-ZDUSSCGKSA-N	288.351	1.197	30	1	CDEF	
C[C@@H]1CC(=O)O[C@H]1/C(CO)=C1\Oc2cccc(O)c2C1=O	43011074	VDEOWZAVWBRZOK-XIIPNMQHSA-N	290.271	1.165	30	1	CDEF	
CO[C@H]1C[C@H](C)CC(=O)C2=C(C)C(=O)O[C@@]23C=C(C)[C@H]1O3	238781777	UWWWQUSVZMDPOA-GNYXYAQESA-N	292.331	1.915	30	1	CDEF	
N#Cc1c(-c2cncc(Cl)c2)nn2c1NC(=O)CC2	1772642719	OHNNVMOHWNKRII-UHFFFAOYSA-N	273.683	1.812	30	1	CDEF	
COC(=O)[C@]1(C)C(OC)=CC(=O)[C@H]2[C@@H]1[C@H]1CCC[C@H]12	5883771	SHZJQHXFQWSACD-OVBBIOHJSA-N	264.321	1.941	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)CC[C@](C)(O)[C@@H]21	13321103	LVABKRFKENTQBT-ZVOPPPCBSA-N	266.337	1.406	30	1	CDEF	in-man
C=C1[C@@H](O)C[C@@H]2[C@@H](C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	13326718	IBIJTDJAWRYXRF-AFNGYBFGSA-N	266.337	1.118	30	1	CDEF	in-man
CC1=C[C@@H]2C3=C(C)C(=O)O[C@]3(O)C[C@@H](C)[C@H]2CC1=O	2356422819	JJCJJRFUZMOHDO-XEMYVYNMSA-N	262.305	1.740	30	1	CDEF	
C[C@H]1CC(=N)C(C(=O)CC2CC(=O)NC(=O)C2)=C(O)C1	103523498	SEKAFIJWAXTDPV-ZETCQYMHSA-N	278.308	1.260	30	1	CDEF	
COC1=CC(Br)=C/C(=C\Nc2ncn[nH]2)C1=O	100496854	GPTCUIKXBROLHB-GQCTYLIASA-N	297.112	1.492	30	3	CDEF	
CCCCNc1cccc(NC(=O)C(=O)O)c1C#N	27863498	DEZXNQJWOISPSH-UHFFFAOYSA-N	261.281	1.793	30	1	CDEF	
CCc1cc(C(C)=O)c(O)c(/C(O)=N/c2nnn[nH]2)c1	27633790	ULMUZPORMWKCDX-UHFFFAOYSA-N	275.268	1.307	30	1	CDEF	
O/N=C/c1cccc[n+]1C/C=C\C[n+]1ccccc1/C=N/O	28902446	WNSGUSRQUHFVTG-WAYWQWQTSA-P	298.346	1.134	30	1	CDEF	
Cc1ccc([C@@](C)(O)C(=O)C=CC(C)(C)O)c(O)c1	2356682722	QXFMVTGSYGOMCS-OAHLLOKOSA-N	264.321	1.804	30	1	CDEF	
CC(C)[C@H](NCc1cccc(C(=O)O)c1)C(=O)NO	1857646881	YMCVQKOSFSFLIO-NSHDSACASA-N	266.297	1.004	30	1	CDEF	
C[C@@H]1C[C@H]2C(=O)C(O)=C3C=CCN4CCC[C@@]2(O)[C@]34C1	238749245	VWZYNGVVOIPUDF-LPGAHRBXSA-N	275.348	1.563	30	1	CDEF	
Cc1coc2c1[C@H]1OC(=O)[C@]3(CC[C@H]4O[C@]4(C)C2)O[C@H]13	238767784	XADIBULSXQTZTI-LBEULSOHSA-N	276.288	1.817	30	1	CDEF	
N#Cc1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1	587042296	CZDCFABPXPMPKN-SNVBAGLBSA-N	258.306	1.339	30	1	CDEF	
C#C[C@H](C)NCCc1cccc(OC(=O)N(C)C)c1	13492354	JVYLHZUZDRCHDQ-LBPRGKRZSA-N	260.337	1.901	30	1	CDEF	
Cn1c(/C=C/C(=O)NO)ccc1C(=O)c1ccccc1	13559686	VDSFWUDGISKABA-CSKARUKUSA-N	270.288	1.775	30	1	CDEF	
CSC1=NC(=O)/C(=N\Nc2ccc(F)cc2F)C(=O)N1	104002287	RHHFFWHEABDJPD-UHFFFAOYSA-N	298.274	1.108	30	3	CDEF	
N[C@H](CS/C(Cc1ccccc1)=N\O)C(=O)O	59207065	DPHQZNQYOOCWSR-BLKPKJALSA-N	254.311	1.162	30	1	CDEF	in-vitro
COC(=O)/N=C1/NC[C@H](c2ccccc2Br)N1	27720379	WKFHCBPNWQSRAN-SECBINFHSA-N	298.140	1.805	30	1	CDEF	
C=CC(=O)CCC(=O)OC[C@@H](O)COc1ccccc1C	28650794	JPEKQGUJRIBZLU-AWEZNQCLSA-N	292.331	1.813	30	1	CDEF	
CCNC(=O)OCC1=CS(=O)(=O)c2ccccc2C1=O	27981118	VSBWQAXZPPYCGK-UHFFFAOYSA-N	295.316	1.287	30	1	CDEF	
N#CC(C#N)[C@H](c1ccccc1)[C@H](C(N)=O)[n+]1ccccc1	20074287	LEBLYTHIFDKHDH-JKSUJKDBSA-O	291.334	1.448	30	1	CDEF	
C=C(C(=O)OC)[C@@H](C=C1C(=O)C=C[C@]1(C)O)CCC(C)=O	2356587291	GMTOICFVSYRGDZ-WBMJQRKESA-N	292.331	1.517	30	1	CDEF	
Cc1[nH]c(-c2ccccc2Cl)nc1C(=O)N=C(N)N	40404793	BENZMFILMBULPI-UHFFFAOYSA-N	277.715	1.452	30	1	CDEF	
C[C@@H](N)/N=C(/C(=O)O)c1nc2ccc(C(=O)O)cc2s1	238761460	YSSMUTBQWPYTBZ-ZPLGGOIGSA-N	293.304	1.173	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1cc2ccccc2[nH]1	96270296	DLKKIDNRLYBRGP-LBPRGKRZSA-N	296.330	1.412	30	1	CDEF	
CC(C)=CC[C@@H]1C(=O)C(C(=O)C(C)C)=C(O)[C@H]1O	1642676734	VKSSQMVLEZXIOA-RNCFNFMXSA-N	252.310	1.940	30	1	CDEF	
N#Cc1c[nH]c2nc(N)nc(-c3cccc(CO)c3)c12	1772604381	VWQRYITYQPASHS-UHFFFAOYSA-N	265.276	1.571	30	1	CDEF	
O=C(O)c1cccc(O[C@@H](CCCS)C(=O)O)c1	13686682	KUHQPVJMGPHXPD-JTQLQIEISA-N	270.306	1.927	30	1	CDEF	in-vivo
CCCCNCC(=O)Nc1cc(N)c(C#N)c(OCC)n1	14960107	KEFGAFQWWUPWSH-UHFFFAOYSA-N	291.355	1.262	30	1	CDEF	
CC(C)(Nc1ncc(C(=O)NO)cn1)c1ccccc1	166646555	XVUOEFQDXVVUTP-UHFFFAOYSA-N	272.308	1.943	30	1	CDEF	
Cn1cc([C@H]2[C@H](C(=O)NO)[C@@H]2c2ccccc2)cn1	103251647	KKEQSTLHUXMHBH-JHJVBQTASA-N	257.293	1.423	30	1	CDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(/C=N/O)nc21	27311542	NNOXSWHEJZKTDL-LNKIKWGQSA-N	279.227	1.062	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@H](O)[C@H](C)[C@H](O)C[C@@H]12	2356632676	GLYOYLKOLBGAMF-QSLWVIQJSA-N	266.337	1.572	30	1	CDEF	
O=C(O/N=C/c1cc(F)cc(F)c1)N1CCOCC1	38236043	XKDHQXPPUSUXRX-OVCLIPMQSA-N	270.235	1.768	30	1	CDEF	
C/C(=N\NC(=S)N(C)C)c1ccc([N+](=O)[O-])cc1	40980099	ISGQVYSTPVFIBS-XYOKQWHBSA-N	266.326	1.755	30	1	CDEF	
C=C1C[C@](C)(Cn2cnc3c(=S)[nH]cnc32)OC1=O	49908169	GFUASKIWPKXDRW-GFCCVEGCSA-N	276.321	1.751	30	1	CDEF	
C=CCN1[C@@H](C)COc2cc(F)ccc2S1(=O)=O	96020548	GUZQXLHYVDPGMH-VIFPVBQESA-N	271.313	1.783	30	3	CDEF	
CCCCS/C(N)=N/N/C=C1\C=CC=CC1=O	13130754	UURKZUGNANAJIK-MDZDMXLPSA-N	251.355	1.918	30	3	CDEF	
Cc1nn(CCC#N)c2[nH]c(=O)cc(C(F)(F)F)c12	13637384	WJDQTSZFHZXTHX-UHFFFAOYSA-N	270.214	1.966	30	1	CDEF	
C[C@H]1CC[C@](C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C1	13687506	PWOJFSVMJPAZHV-XPCVCDNBSA-N	274.368	1.561	30	1	CDEF	
CC1=CC[C@]2(C)C(=C(C)C(=O)[C@H](O)[C@@H]2C)[C@H](O)C1	2356378017	STLDUPLKJSWMBL-DRABBMOASA-N	250.338	1.990	30	1	CDEF	
CC(C)n1nc(C#Cc2cccnc2)c2c(N)ncnc21	58541984	NYVMTNNWZOHTJT-UHFFFAOYSA-N	278.319	1.784	30	1	CDEF	in-vitro
CC[C@@H](C)[C@@H](NOCc1ccccc1)C(=O)NO	28647481	OISVGEVVTLNTBZ-ZYHUDNBSSA-N	252.314	1.628	30	1	CDEF	in-vivo
CC(=O)N(O)CC[C@H](c1ccc(C)cc1)P(=O)(O)O	36184612	FNAXXVYOCPGAEJ-GFCCVEGCSA-N	287.252	1.842	30	1	CDEF	
CC#CCCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1	73221896	LLHAGECUUOHXBV-UHFFFAOYSA-N	274.276	1.231	30	1	CDEF	
CC(=O)CC[C@H]1[C@@H]([C@@H]2C(=O)C=C[C@@]2(C)O)OC(=O)[C@@H]1C	238734704	GYUDBKZPWJSHBH-RDIPKWCJSA-N	280.320	1.039	30	1	CDEF	
CC(C)(C)C(=O)N[C@H](C(=O)NO)c1ccc(F)cc1	653805771	KRGIGLONNZAILB-JTQLQIEISA-N	268.288	1.535	30	1	CDEF	
CC[C@]1(C)C[C@@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	586889522	LVQODRDNHDBKSM-FUXBKTLASA-N	252.281	2.000	30	1	CDEF	
CCCCCCCN[C@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169335354	ATSMWXUVNXRYAN-XVIXHAIJSA-N	259.390	1.038	30	1	CDEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2ccccc2)C1	1857544784	WXQFKWJLLPEWNP-LUYJPIOASA-N	276.336	1.834	30	1	CDEF	
N/C(O)=N/S(=O)(=O)N(c1ccccc1)c1nccs1	59065571	DPOBGYSDRWVKOG-UHFFFAOYSA-N	298.349	1.399	30	1	CDEF	in-vitro,metabolite
N/C(=N\NC(=S)N1CCCCCC1)c1ccccn1	103236994	YYQHOQQJJUIYBG-UHFFFAOYSA-N	277.397	1.452	30	1	CDEF	
C=C(C)[C@H]1C[C@]2(C)[C@@H](C)C[C@H](O)C[C@H]2[C@H](O)[C@@H]1O	238750999	SKPBTAAKXSCNMP-FDIVEBMXSA-N	254.370	1.718	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(C(=O)C=CN[C@H]1C)[C@@H](C2)C3=O	587438461	FWKBDBJUMOABGM-DCVWNHFUSA-N	285.299	1.256	30	1	CDEF	
CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)Nc1ccccc1	19364326	AYNPFAAZFLEQEU-SCRDCRAPSA-N	295.452	1.887	30	1	CDEF	
CC1=C(N2CC2)C(=O)C(C2CCCCC2)=C(N2CC2)C1=O	169320078	MNLVPCJZXQXYHT-UHFFFAOYSA-N	286.375	1.878	30	1	CDEF	
Cc1ccc([C@@H]2C[C@H]2NC2=C(C(=O)O)C(=O)CO2)cc1	3928	YDZUZPGLPPLOKE-WDEREUQCSA-N	273.288	1.336	30	1	CDEF	
COC(=O)[C@@H]1C(=O)C=C(Nc2cc(C)on2)C[C@H]1C	21828	KFZKITJXGGBKPM-KRTXAFLBSA-N	264.281	1.677	30	1	CDEF	
C=C1CC[C@H](O)C(C)=C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@@H]1O	2356435962	VROLYSQPOBJAOX-DGTMBMJNSA-N	266.337	1.572	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](O)[C@@H]12	2356567510	WTCGFIKYXVUXSH-AAVRWANBSA-N	264.321	1.492	30	1	CDEF	
CCCC=C[C@@H]1C=CC(=O)[C@H](O)[C@@H]1C(=O)[C@@H](C)O	2356577575	IEIDOBRKKCUFLS-KLTVKPSUSA-N	252.310	1.025	30	1	CDEF	
CS(=O)(=O)c1cccc(C#Cc2ccncc2)c1	29123825	QXVFOSASOGEQBR-UHFFFAOYSA-N	257.314	1.885	30	1	CDEF	
COCC#C[C@H]1c2cc(O)c(OC)cc2CCN1C	45347196	BURMEHSWUGTTOX-ZDUSSCGKSA-N	261.321	1.580	30	1	CDEF	
CC1=CC(=O)C2=C(CO)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238752747	GWNJXOKSVWHGIL-JDVFRBCBSA-N	262.305	1.392	30	1	CDEF	
N#Cc1ccc(-c2ccc(O)c(O)c(=O)c2O)cc1	473105288	RPAVCJMTBAOZMX-UHFFFAOYSA-N	255.229	1.702	30	1	CDEF	
C=CCNC(=O)[C@@H]1CC(c2cnn(CC)c2C)=NO1	6804885	GVZCFODRNDXIQY-LBPRGKRZSA-N	262.313	1.007	30	1	CDEF	
CO[C@@H]1C[C@@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1	101349631	DGFODDFZJTVDBE-AIEDFZFUSA-N	291.395	1.294	30	1	CDEF	
N#Cc1ccc(Cn2cnc(O)c3ncnc2-3)cc1	100786529	IPBDHCOPWFZOFF-UHFFFAOYSA-N	251.249	1.403	30	1	CDEF	
O=C(CNC(=O)c1ccc(Oc2ccccc2)cc1)NO	28527604	NBSITGWGPCATOG-UHFFFAOYSA-N	286.287	1.714	30	1	CDEF	in-vivo
C/C(=N\NC(=S)N1CCOCC1)c1ccccc1O	61466757	KMNKFFIKGKGGEX-GXDHUFHOSA-N	279.365	1.323	30	1	CDEF	
C=CC[C@]1(O)C[C@H]2C[C@H](C(C)(C)O)OC2=CC1=O	2356417090	PQDCOKRPDKAYGB-IUPBHXKESA-N	252.310	1.326	30	1	CDEF	
COc1cc(CO/N=C2\CN3CCC2CC3)on1	26728473	RUOGWPVUXFYXJE-ACCUITESSA-N	251.286	1.281	30	1	CDEF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC[C@]2(C)O[C@H]2C[C@H]1O	2356598429	PNXAVRUABLDLOM-WZUGGRCDSA-N	266.337	1.813	30	1	CDEF	
CCCCC[C@@H]1OC2=C(C(=O)N=C2)C(=O)[C@@]1(C)O	2356705557	SYFQAADJVCMWAR-ZANVPECISA-N	251.282	1.151	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(CC[C@@H](C)O3)[C@H](O)C[C@H]12	238739068	ZHGHWBHFNAIEDW-BTIXGSHYSA-N	266.337	1.813	30	1	CDEF	
O=C1C=CC=C/C1=C\NN1C(=O)[C@H]2[C@H]3C=C[C@@H](CC3)[C@H]2C1=O	141930839	LLDJUQRSTIDHJD-KLURBSEPSA-N	296.326	1.267	30	3	CDEF	
C=C1CC[C@@H](O)C(=C)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)CO	238734965	JOPKITGVIQRWBI-RGCMKSIDSA-N	250.338	1.847	30	1	CDEF	
CC1(C)C=CC(=O)[C@@]23C(=O)O[C@H]4OCC(=CC[C@H]12)[C@H]43	238765350	CJZUKWREGMGONS-CGEWXTDFSA-N	260.289	1.614	30	1	CDEF	
C#CCNC(=O)c1ccc(NC(=O)c2cccnc2)cc1	473112615	FTENTQCDEHIQIL-UHFFFAOYSA-N	279.299	1.697	30	1	CDEF	
CC#Cc1nc2ccc(C3=C(C)CC(=O)NN3)cc2[nH]1	587952850	AONMAJNAYSYTCT-UHFFFAOYSA-N	266.304	1.690	30	1	CDEF	
N#Cc1nc(-c2cccc(-c3nc(C#N)c(N)o3)n2)oc1N	1649980	AYOBAFQLRFWMOY-UHFFFAOYSA-N	293.246	1.299	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@H](O)C[C@H]3O	2356416546	XXEZBUQSFPDVPL-LDNBHRILSA-N	278.348	1.716	30	1	CDEF	
O=C1C(O)=CC=C/C1=C\NNC(=S)Nc1cccnc1	100437261	RVBNKLQHVLTZTC-VQHVLOKHSA-N	288.332	1.337	30	3	CDEF	
CCC[C@H](O)C#CCS(=O)(=O)c1ccccc1	26671102	XEUVAZMOWXANJU-LBPRGKRZSA-N	252.335	1.625	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@H]12	28537882	ZVLOPMNVFLSSAA-GLWQHLDKSA-N	262.305	1.246	30	1	CDEF	
CC1=C[C@]2(O)[C@H](CC1=O)[C@H](C)CC(=O)[C@@]2(O)C(C)C	2356735398	UBJXFLRRWCBXGH-OLJUCXRQSA-N	266.337	1.249	30	1	CDEF	
C[C@@H]1C(=O)C=C2[C@@H]1[C@@H]1[C@H](CC[C@]2(C)O)[C@]1(C)CO	2356795013	LQOMZJVJJRAEIR-NPCMXVFTSA-N	250.338	1.537	30	1	CDEF	
CC(C)NC(=O)N=[S@](=O)(O)c1ccc(C#N)cc1	28972830	ZTBDOMLKLUJPEO-UHFFFAOYSA-N	267.310	1.976	30	1	CDEF	
C/C(=N\NC(=S)NN)c1ccc(Br)cc1	49071813	ZRGRBAPFFRCZRP-AWNIVKPZSA-N	287.186	1.511	30	1	CDEF	
CC(C)(C)C(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N	13687542	FVCOEIQVERWYQQ-TXEJJXNPSA-N	276.384	1.807	30	1	CDEF	
COC1=CC(=CNN2CCCCC2)C=C(OC)C1=O	15952965	OMWRCZFFXVJKEH-UHFFFAOYSA-N	264.325	1.504	30	3	CDEF	
CO[C@@H]1C=C(C)C[C@@]2(O)OC(=O)C(C)=C2C(=O)C[C@@H](C)C1	2356401503	HUMMQJKQFLFFLC-RVIYUIFMSA-N	294.347	1.899	30	1	CDEF	
N#Cc1cc(CO/N=C/[C@H]2CN3CCC2CC3)on1	26736149	MPBOWNWMDFRKKV-BXRZMRDGSA-N	260.297	1.390	30	1	CDEF	
CC(=O)CCCC[C@H](O)[C@@H]1CCC2=C(CC[C@@H](O)C2=O)O1	2356456578	JXHGVDMSZCJROO-GUTXKFCHSA-N	296.363	1.654	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)C(C)=C[C@@H](O)[C@@H]12	2356596666	PLSWZURZSMWKSD-MGPQQGTHSA-N	262.305	1.701	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]34O[C@@H]3CC[C@H](C)[C@]4(C)C[C@@]12O	2356653961	MTWJZPQSLLTADW-HMRZMMOHSA-N	264.321	1.567	30	1	CDEF	
CC(=CCO)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O	2356727131	HXWXSJDOBHMAOB-WFASDCNBSA-N	266.337	1.417	30	1	CDEF	
CC1=C(Cl)C(=O)[C@@]2(CC1=O)C[C@@H](O)C(C)(C)O2	2356728792	VJXALBGDINDGFL-PRHODGIISA-N	258.701	1.340	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)Cc1ccccc1	2356817302	DJOHWCRSGDUUHM-IKGGRYGDSA-N	282.387	1.689	30	1	CDEF	
N#CCSc1nc2ccccc2c2nc(/C=N/O)nn12	71340907	WTWJZHUHIFMQQO-VGOFMYFVSA-N	284.304	1.701	30	1	CDEF	
CC1=C2C[C@@]34O[C@](C)(C[C@@H]3OC(=O)[C@H]4C)[C@@H]2CC1=O	141238568	QGPGUQHQDUNHBS-QMSFMSKCSA-N	262.305	1.775	30	1	CDEF	
Cc1ccc(NC2=C(C(N)=O)C(=O)CS2)cc1C	96284955	LUPFTOVHXLBOJE-UHFFFAOYSA-N	262.334	1.728	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)C(=C)[C@@]2(O)C1	238731523	FCBNTAJEZHMKMS-DHMWGJHJSA-N	266.337	1.876	30	1	CDEF	
C=C(CN(C)C)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	587189986	FJBICKNAWNNGJS-LBPRGKRZSA-N	259.313	1.861	30	1	CDEF	
C[C@@H](C#N)c1cccc(-c2nc3c(O)nc(=N)[nH]c3[nH]2)c1	587188701	UVCVVFPKZPEFNA-ZETCQYMHSA-N	280.291	1.765	30	1	CDEF	
CC(C=C[C@@]1(O)C(C)(C)CC(=O)C[C@]12CO2)=CC(=O)O	2356430388	JZYORAMDOXNBOR-LSDHHAIUSA-N	280.320	1.463	30	1	CDEF	
CC1=C2[C@](C)(C=CC1=O)C[C@H](O)[C@@H]1[C@@H](C)C(=O)O[C@]21C	2356700395	LBQNOOYVLSOZHB-HTJBVVOSSA-N	276.332	1.781	30	1	CDEF	
C=C(C)[C@@H]1C[C@H](O)[C@H](C)[C@]2(C=C(C)C(=O)C2)[C@@H]1O	2356740539	QQPYRRKWBQDANM-JQPXUNLUSA-N	250.338	1.846	30	1	CDEF	
CCCCCCCC/[N+]([O-])=N/[C@@H](COC)C(N)=O	95578916	AEGYQCQXUUGBRT-ICFTUWFRSA-N	259.350	1.810	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C\CC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]12	238772611	ZMFCIMWRPFSUCY-RNQZZBDRSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C3CC[C@H](O)[C@@]3(C)[C@H](O)[C@H]12	238764813	FBDSWWUVFCJETK-OKWIKPQFSA-N	264.321	1.326	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnc(NN)nc1	587907545	BENNDDCARASBJT-UHFFFAOYSA-N	274.711	1.824	30	1	CDEF	
COc1cc(OC)c2c(c1OC)C(=O)C(O)=CC2=O	14761314	VFUCASHNHIVHQE-UHFFFAOYSA-N	264.233	1.533	30	1	CDEF	
O=C1C=C/C(=C/NNC(=S)Nc2cccnc2)C=C1O	15973812	ABYMEEUFIPNPOR-CLFYSBASSA-N	288.332	1.337	30	3	CDEF	
N#Cc1ccc(-n2c(O)c3n(c2=O)CC[C@H]3O)cc1Cl	169719890	SBWYJTFBDGJQFI-SNVBAGLBSA-N	291.694	1.307	30	1	CDEF	
O=C(NO)c1cnc(NC2(c3ccc(F)cc3)CC2)nc1	166624553	SDOJRNSWDIQVEP-UHFFFAOYSA-N	288.282	1.836	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)C(C)=CCC[C@@]1(C)O[C@H]21	254136436	RZUCCKARTVHQBW-XOBFJNJYSA-N	264.321	1.733	30	1	CDEF	
N/C(=N\N1CCCCC1)[C@@H]1COc2ccccc2O1	27902458	XLPRKQMSHSKWBQ-ZDUSSCGKSA-N	261.325	1.585	30	1	CDEF	
C=C(C)[C@H]1CC[C@@]2(C1)[C@H](C)[C@@H](O)[C@@H](O)C[C@H]2C=O	100778943	YIGYYGXJIDAEOF-MNQBEEPXSA-N	252.354	1.926	30	1	CDEF	endogenous,in-man
C/N=C(/S)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26579653	PQOQLEDUQYETHS-RYUDHWBXSA-N	291.376	1.636	30	1	CDEF	
Nc1nnnn1/N=C\c1cccc(Oc2ccccc2)c1	32311386	AMHBOMLPTCDVGV-YBEGLDIGSA-N	280.291	1.930	30	1	CDEF	
O=C(NO)[C@H]1COC(c2ccc(Br)cc2)=N1	13474928	UWNPCBMUACWJFQ-MRVPVSSYSA-N	285.097	1.100	30	1	CDEF	
O=C(C[C@@H](c1ccco1)S(=O)(=O)c1ccccc1)NO	13808891	DMWCYVXMKJIAHW-LBPRGKRZSA-N	295.316	1.690	30	1	CDEF	
C=CCCCCC[C@@H]1O[C@@H]1[C@H](O)C#CC#C[C@@H](O)C=C	2356380658	NKGWFRVETAKVNX-VVLHAWIVSA-N	274.360	1.805	30	1	CDEF	
CC[C@H](O)C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	26481261	VXVDETBQSTYQNE-VIFPVBQESA-N	276.288	1.780	30	1	CDEF	
C[C@@H]1CC[C@H](O)C2=CC(=O)[C@@H]3[C@H]([C@]3(C)CO)[C@]21C	2356538743	OXMLIAHQTBPUGH-BRAOLJAASA-N	250.338	1.537	30	1	CDEF	
C=C1C(=O)O[C@@H](CCCCCCCC)[C@@H]1C(=O)NCCO	43968002	YHEXEEJTOJZAQJ-UONOGXRCSA-N	297.395	1.943	30	1	CDEF	
CNc1nc(NC2(C#N)CCCCC2)nc(OC)n1	96924101	NUMTXTPCPDSVTH-UHFFFAOYSA-N	262.317	1.560	30	1	CDEF	
Cc1cccc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)c1	95588478	XSZYRFNGBBJUNJ-ZDUSSCGKSA-N	293.367	1.714	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(C)\C=C/[C@H]3O[C@]3(C)C[C@@H](O)[C@@H]12	299840520	XTYQOHXCXBVUDL-QASABYNWSA-N	262.305	1.509	30	1	CDEF	
N#Cc1cccc(CSc2nc3c(O)nc(N)nc3[nH]2)c1	653863985	XBKGAFBGYCWADN-UHFFFAOYSA-N	298.331	1.805	30	1	CDEF	
Cc1cc(Cl)ccc1C#Cc1nc2c(O)nc(=N)[nH]c2[nH]1	587067043	LINMHWZYDWZDRN-UHFFFAOYSA-N	299.721	1.833	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@]2(C)[C@H](O)CC1=O	13321046	RARZBOWMYCHUMB-XJNJGDBQSA-N	264.321	1.614	30	1	CDEF	in-man
C=C1CC[C@H](c2ccc(CNC(=N)N)cc2)C(=O)O1	13651069	UMOBBFIXDWSJPG-GFCCVEGCSA-N	259.309	1.604	30	1	CDEF	
C=C(C)[C@@H]1CC[C@H](C)[C@]2(O)[C@H](O)[C@H](O)C(C)=C[C@@H]12	2356323066	HDMGZVUWLBSYIE-PKCACUDHSA-N	252.354	1.638	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@H](OC)[C@H](C)C(=O)[C@@H](O)[C@@H]12	2356332134	BMWGTJJGVAZYQP-IOJXFJDTSA-N	294.347	1.405	30	1	CDEF	
C=CCN1CCN(c2nc3ncccc3cc2C#N)CC1	28387380	FKVCNNHUDPBWCT-UHFFFAOYSA-N	279.347	1.809	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2OCCC2=O)[C@@H]1O	26283462	WCXVTQQSFAAWCM-KGLIPLIRSA-N	288.303	1.295	30	1	CDEF	
N=C(NO)N/N=C/c1ccc(Br)cc1	26840680	WGXPIQGPYVYVIP-VZUCSPMQSA-N	257.091	1.286	30	1	CDEF	
O/N=C1/c2ccc(Cl)cc2OC[C@H]1n1cnnc1	40565170	NJYAXHZDVAXJRR-BJPKCCCNSA-N	264.672	1.744	30	1	CDEF	
O=C1C=C[C@]2(O)C[C@H](NC(=O)/C=C/c3ccccc3)O[C@H]2C1	199652381	DPHMUUPBVSFDQB-YZHNWMQMSA-N	299.326	1.191	30	1	CDEF	
C=C1C(=O)C=C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@@H]3C[C@H]12	85889313	CYMAWWCMMZZOTB-JZMHCQFRSA-N	262.305	1.390	30	1	CDEF	
COc1ccc2c(c1O)[C@]13CCN(C)[C@H]1C(=O)C=C3C=C2	144288993	LZMVKMPUAIZGJR-DLBZAZTESA-N	283.327	1.879	30	1	CDEF	
COc1cc2c(/C=N/NC(=N)N)c(Cl)[nH]c2cc1C	1857565596	OGFQSWBEWGMQRI-FZSIALSZSA-N	279.731	1.955	30	1	CDEF	
O=C(Cc1ccc2c(c1O)C(=O)c1c(O)cccc1C2)NO	13606192	XCNJRZIVZYXXGV-UHFFFAOYSA-N	299.282	1.281	30	1	CDEF	
COC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@H](C)[C@@H]1C=CC(=O)[C@@]21C	14501446	WVHHWTLVDQOOAY-ZUCNJRKOSA-N	278.348	1.982	30	1	CDEF	
CC#CC#CC#C/C=C\[C@@H]1OCCC[C@@H]1OC(C)=O	14515296	VMRYKZFDDDKPHZ-VTBBSMOISA-N	256.301	1.683	30	1	CDEF	
N#CC1=[n+]2c(nnc3cc(Cl)ccc32)=C2C=CC=C[C@@H]21	28640497	JJJKUBLGXSYPOO-JTQLQIEISA-N	279.710	1.381	30	1	CDEF	
N/C(=N\C(c1ccccc1)c1ccccc1)NCC(=O)O	27849774	DLTDYYYNVLIUQT-UHFFFAOYSA-N	283.331	1.765	30	1	CDEF	
C[C@H](N)N=C(C(=O)O)c1nc2cc(C(=O)O)ccc2s1	2356452943	IKYLOLYDHRFIOQ-RXMQYKEDSA-N	293.304	1.173	30	1	CDEF	
CC1=C2C(=O)C[C@H](C)[C@@H]2C[C@]2(O)[C@@H](C1)OC(=O)[C@@H]2C	2356604427	VAFHCBUSDARPCD-LNAGMUCRSA-N	264.321	1.614	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@@H]12	2356641091	ZMFCIMWRPFSUCY-OKWIKPQFSA-N	264.321	1.733	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@]12C	2356683117	IATJAVIBJHGXSL-VCNCMPMLSA-N	276.332	1.781	30	1	CDEF	
CC1=C2[C@](C)(C=CC1=O)C[C@H](O)[C@@H]1[C@H](C)C(=O)O[C@@]21C	2356700396	LBQNOOYVLSOZHB-JMHSHNQBSA-N	276.332	1.781	30	1	CDEF	
CCNC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1	29312387	IBVGYNMSQPJFQM-INIZCTEOSA-N	298.346	1.410	30	1	CDEF	
N#Cc1cc(N2CC[C@H]3CN[C@H]3C2)cnc1Br	35080264	LDWPOKRYKSONRV-KWQFWETISA-N	293.168	1.514	30	1	CDEF	
C=C1CC[C@@]2(O)[C@H](C)CC[C@@H](C(C)(C)O)[C@@H]2[C@H]1O	14918682	QKNTUHOWMWQXOD-XLFUENPSSA-N	254.370	1.862	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@]2(C)[C@H](O)CC[C@@]23O[C@H]1C[C@@H]3C	2356348982	OCDVJJQZCCOISH-BFGVAWPQSA-N	266.337	1.972	30	1	CDEF	
C/C(=N\N/C(N)=N/C=N/C#N)c1ccc(Cl)cc1	103192161	DNMFSCNJWFVAIV-CAOOACKPSA-N	262.704	1.478	30	1	CDEF	
CO[C@@H]1CC(=O)C[C@@H]2Oc3ccccc3C(=O)[C@@]21C#N	28094715	WDFQLDOBLBWHRD-VNHYZAJKSA-N	271.272	1.518	30	1	CDEF	
NS(=O)(=O)c1ccc(C/N=C/c2ccc(O)cc2)cc1	45245096	IIGZDWCFZBLSSI-CXUHLZMHSA-N	290.344	1.659	30	1	CDEF	
C=C1C(=O)CC=C(C)[C@H](O)[C@H](O)[C@H]2[C@@H]1CC2(C)C	2356616479	YEIMVIJKXVOUFS-RUZUBIRVSA-N	250.338	1.846	30	1	CDEF	
CC1=C[C@H](O)C[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]2CC1	2356655458	GMKFHCZCFMYEIV-BXCDGJFSSA-N	266.337	1.813	30	1	CDEF	
O=C(CC1CCN(C(=O)Cc2ccccc2)CC1)NO	71318861	GOPJFWZWHGFZNI-UHFFFAOYSA-N	276.336	1.363	30	1	CDEF	
Cc1ccc(N)cc1C#C[C@@]1(O)CN2CCC1CC2	40917920	JOCVODMEOYQUNA-MRXNPFEDSA-N	256.349	1.385	30	1	CDEF	
CC1=CC(=O)[C@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238749429	RLRNZLILBMQDPN-NMZOAQAJSA-N	264.321	1.470	30	1	CDEF	
CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@]12O	238749712	HRDKPHGABXKGQR-MHOHDPQLSA-N	262.305	1.535	30	1	CDEF	
O/N=C1/Nc2ccccc2C(=S)N2CSC[C@H]12	18125628	OSHJAKMQOHLUMD-SECBINFHSA-N	265.363	1.950	30	1	CDEF	
C/C=C\C#CC#CC#C/C=C/[C@H](COC(C)=O)OC(C)=O	14771523	IAORFJAAGNUVLG-VYKWAPSISA-N	284.311	1.624	30	1	CDEF	
C[C@]1(C(=O)NO)CC(c2cccc(Cl)c2)=NO1	103254170	ZEFMLZQNWDROQW-LLVKDONJSA-N	254.673	1.729	30	1	CDEF	
CCCc1ccc(C#Cc2c[nH]c(=O)[nH]c2=O)cc1	58591464	NKOWPQTYZDNFNR-UHFFFAOYSA-N	254.289	1.416	30	1	CDEF	
COC1=C(N)C(=O)c2c(ccnc2-c2cccc(N)c2)C1=O	29553376	MEMJOCBZQCHHGO-UHFFFAOYSA-N	295.298	1.527	30	1	CDEF	
O=C(O)CNC(=O)/C(=C/c1ccccc1)CS	26482970	IUNNFKOTRMKCLB-UXBLZVDNSA-N	251.307	1.201	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C[C@@]1(CO1)[C@@H]1CC=C(C)[C@H]21	32302862	RXMQLZQSIOVSTQ-VZGVWICMSA-N	262.305	1.200	30	1	CDEF	
N#Cc1c(N)c(C(=O)Nc2ccc(O)cc2)n2c1CCC2	45254389	BWRWWRIEYJPUMG-UHFFFAOYSA-N	282.303	1.846	30	1	CDEF	
C/C=C/C(=O)C1=C(OC)O[C@](C)(/C=C/C=C/[C@H](C)O)C1=O	44360028	SDJFAZYNJXZUJT-UHUUXHKNSA-N	292.331	1.841	30	1	CDEF	in-vivo
COc1c2c(cc3c1C(=O)C(O)=C(C)C3=O)OCO2	140084479	LVRXSJAZWQSQAQ-UHFFFAOYSA-N	262.217	1.635	30	1	CDEF	
CCOS(=O)(=O)/C=C/[C@H](Cc1ccccc1)NC(C)=O	96905797	PADINZDKNRSYIG-ATWMFIQVSA-N	297.376	1.614	30	1	CDEF	
CC(C)N(C(=O)[C@]12[C@H]3[C@@H]4[C@@H]5[C@H]3[C@@H]1[C@@H]5[C@]42C#N)C(C)C	254216564	KBJJRODRLICCQR-MEPHVCFSSA-N	256.349	1.893	30	1	CDEF	
CCC(=O)O/N=C1/CC2(CCN(C)CC2)O[C@H]1C	13741169	ZLSPWSRXUJYNKO-SFEFGNTJSA-N	254.330	1.569	30	1	CDEF	
N#Cc1nc(NCCCCO)nc(Nc2ccccc2)n1	13831207	YHCATQSMTANJFQ-UHFFFAOYSA-N	284.323	1.671	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12	14498942	LLUKLZVIROBDGI-IGHBBLSQSA-N	260.289	1.311	30	1	CDEF	
C/N=c1\scc(C)n1N/C=C1/C=CC(=O)C(O)=C1O	100515410	IKDMRIYIBPFUFG-JZSLDKAOSA-N	279.321	1.282	30	1	CDEF	
C=CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN	29047210	GNGXSMDBVKAQSC-GDBMZVCRSA-N	258.365	1.938	30	1	CDEF	
C=C[C@H](O)C#CC#C[C@@H](O)[C@@H](O)C=CCCCCCC	2356491471	JKOCBLSUHOIHCL-YESZJQIVSA-N	276.376	1.789	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@H]12)[C@@](C)(O)C[C@H]3O	2356504154	GJZRCZNNCFCMSY-NIFWRESRSA-N	264.321	1.326	30	1	CDEF	
CC1=CC[C@H]2[C@H](C)C[C@H]3OC(=O)[C@@]4(CO4)[C@H]3[C@@H](O)[C@]12C	238771210	MTMUBVNPPBHFNU-IDEMTIQSSA-N	278.348	1.670	30	1	CDEF	
Cc1cc2c(cc1C)[n+](=O)c(Cl)c(C#N)n2O	377840964	CCCCZJUSJWNEIY-UHFFFAOYSA-N	250.665	1.935	30	1	CDEF	
CO/N=C/c1c(N)nc(N)nc1OCC1CCCCC1	13487068	HEEHCDPNERVCBP-FRKPEAEDSA-N	279.344	1.580	30	1	CDEF	
CCCC/C(=N\O)c1csc(S(N)(=O)=O)c1	13736792	YPGNVZASBIJDAP-DHZHZOJOSA-N	262.356	1.764	30	1	CDEF	
CCN(CC)C1=CC(=O)/C(=C/NN2CCOCC2)C=C1	15973717	FTVDAHQFMWDHMX-OUKQBFOZSA-N	277.368	1.072	30	3	CDEF	
CC1=C[C@@H]2O[C@@]3(O)C[C@@]4(CO4)[C@](C)([C@@H]3O)[C@@]2(C)CC1	3994490	SSTQGEBHEZQSQQ-VMCMIOBHSA-N	266.337	1.360	30	1	CDEF	in-vitro
C[C@@H](S)C(=O)N1[C@H](C(=O)O)C(C)(C)SC1(C)C	27878178	UETZGWCYUYXDHY-RNFRBKRXSA-N	277.411	1.848	30	1	CDEF	
CCCCCCC(=O)NC1=CC(=O)[C@@H]2CCCN12	2356715847	UFVWSJNNLNZLOT-NSHDSACASA-N	250.342	1.962	30	1	CDEF	
COC(=O)[C@@H](N)CCB1O[C@@]2(C)CC[C@H]3C[C@@]2(O1)C3(C)C	170026848	IQWAFKODDRXDEP-LWWSYDQCSA-N	295.188	1.749	30	1	CDEF	
CC(=O)N(O)CC[C@H](c1ccccc1C)P(=O)(O)O	72108990	VPALEPWTPWJDOV-GFCCVEGCSA-N	287.252	1.842	30	1	CDEF	
COc1ccc2c(c1)n(O)c(C#N)c(-c1ccco1)[n+]2=O	198025839	ZJNLOTFCKWDJRR-UHFFFAOYSA-N	284.251	1.933	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@H]3CCC3=C[C@H](OC3=O)[C@H]12	238743465	XASRCIGCTSZFAS-IAGXKZSMSA-N	276.288	1.277	30	1	CDEF	
CC(C)(O)[C@H]1CC2=C(O1)C(=O)c1ccccc1C2=O	3637498	JEXUSWQCJDSVMY-LLVKDONJSA-N	258.273	1.880	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@@H]1CC[C@H]2CO	2356410035	ZRKOWOWFJSHDPD-IPBJVQQVSA-N	266.337	1.120	30	1	CDEF	
CC1=CC(=O)C2=C(C)[C@H](O)C[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	2356364202	QEMGOWKJIRKKRI-UQXSBHSZSA-N	262.305	1.390	30	1	CDEF	
CC[n+]1ccn(COC(C)(C)[C@H](C)[N+](=O)[O-])c1/C=N/O	28769913	DSVGWOKEGVXHOY-JTQLQIEISA-O	285.324	1.022	30	1	CDEF	
CC1=C2C[C@H]3[C@]4(CO4)C(=O)CC[C@]3(C)C[C@H]2OC1=O	2356424278	MFGJIGYNXRQPKQ-YIKOMLBNSA-N	262.305	1.777	30	1	CDEF	
C#CC=CC[C@@H]1O[C@H]([C@@H]2C[C@H](O)[C@@H](CC)O2)C[C@H]1O	2356593679	SQASSOPEGUZNNA-RHTUOURWSA-N	266.337	1.013	30	1	CDEF	
C=C(C)C#C[C@@H]1C[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@@H]1O	2356722780	PHEKSAGWYUBZTP-YKWBPFFISA-N	278.348	1.013	30	1	CDEF	
CN1CCC2(CC1)CC(=O)c1cc(C(=O)NO)ccc1O2	73224267	YEYHNSOHSREFKI-UHFFFAOYSA-N	290.319	1.235	30	1	CDEF	
NC(=S)N/N=C(\c1ccc(F)cc1)c1ccccn1	72118747	XSAZHYIAFFWWDQ-SFQUDFHCSA-N	274.324	1.806	30	1	CDEF	
C[C@@H]1C[C@]23[C@@H]4CCCN2C[C@@H]2O[C@@H]2[C@]13[C@H]1C[C@H]4OC1=O	257487912	MVITYUVPZPGMRM-IHCITDIXSA-N	275.348	1.190	30	1	CDEF	
N#Cc1cccc2nc(CSc3nc(O)cc(O)n3)[nH]c12	586966551	IEVIJAVZOIAVIZ-UHFFFAOYSA-N	299.315	1.928	30	1	CDEF	
C#CCN[C@H](C)Cc1cccc(OC(=O)N(C)C)c1	13492334	JVHQRHHNABNBOK-GFCCVEGCSA-N	260.337	1.901	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CNc1nc2ccccc2[nH]1	13522949	HAOBXUQJZPUIBV-JTQLQIEISA-N	269.308	1.489	30	1	CDEF	
CCN(CC#N)C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2	14948865	XVZXRSNHSDCTGA-MHCOZEDOSA-N	275.396	1.902	30	1	CDEF	
C#CCN(C)Cc1cccc(Cc2cn(C)nn2)c1	1857614408	MLVNOKZLAZLPMG-UHFFFAOYSA-N	254.337	1.471	30	1	CDEF	
C[C@H]1C(=O)C2=CC(C)(C)C[C@]2(O)[C@@]2(C)C[C@@H](O)[C@H]12	1857634842	VDPYYBKYFBILOM-MUVVKYGDSA-N	250.338	1.680	30	1	CDEF	
C=C1CO[C@H](c2c(OC)ccc3ccc(=O)oc23)[C@H]1O	2356376060	NTKZVMCLJUKOBI-DZGCQCFKSA-N	274.272	1.790	30	1	CDEF	
O=C1C=C(NCc2ccccc2)C(=O)c2[nH]cnc21	100840918	ZVUFQNPQLIXFPU-UHFFFAOYSA-N	253.261	1.462	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@@H]2[C@H](O)C=C(C)CC[C@@H]1O	2356399128	NFYGKJDVOAYRIF-QKGCVVFFSA-N	296.363	1.199	30	1	CDEF	
COc1ccc(OC)c(/C=N/CCN2CCNCC2)c1	103215786	CQDZKDYAWGWINT-SFQUDFHCSA-N	277.368	1.028	30	1	CDEF	
C=C(C)[C@H]1Cc2c(cc(O)c3c(=O)cc(CO)oc23)O1	2356414405	VFCROWZMKRQIHI-GFCCVEGCSA-N	274.272	1.871	30	1	CDEF	
CC=CC#CC#CC=C[C@@H](O)CCCC[C@H](O)CC(=O)O	2356452451	QLQYWVPPQFWJEF-CVEARBPZSA-N	290.359	1.882	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@](C)(O)CC[C@@H]3O	2356462043	DGKQNKHPXPFURS-JZMHCQFRSA-N	264.321	1.326	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1	2356469763	AAROMMBBIIRPFB-IMNVLQEYSA-N	266.337	1.813	30	1	CDEF	
C=CCN(CC=C)c1cc(CCO)nc(SC)n1	28653406	CPWXSZLKXWVMKB-UHFFFAOYSA-N	265.382	1.912	30	1	CDEF	
C=C1[C@H](OC)O[C@@H]2C(C)=CC[C@H]3[C@@H]2[C@@]1(O)C(=O)C[C@H]3C	2356644825	UXFPPZJZYMHBTF-SUQXAAHSSA-N	278.348	1.836	30	1	CDEF	
Cc1nc(NCc2ccccc2)c(C#N)c(=O)n1CC(=O)O	26725118	UGERDRMAOBYCJB-UHFFFAOYSA-N	298.302	1.120	30	1	CDEF	
NS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1	72123346	WUPRAPFVHDVNED-UHFFFAOYSA-N	257.314	1.734	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C=CO[C@H]1C	587413078	PPDVHKSMFRPWPJ-VFZGTOFNSA-N	273.288	1.783	30	1	CDEF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@H]3[C@@H]1C5	13508850	PFBSOANQDDTNGJ-VGGPVPOVSA-N	283.327	1.406	30	1	CDEF	
CCc1c(-c2ccc(O)nc2)[nH]c2c(C#N)cnn2c1=O	1857590821	OHYKYHFNOQPHOA-UHFFFAOYSA-N	281.275	1.224	30	1	CDEF	
CC(C)=CC=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]23O[C@H]3[C@H]1O	2356692639	FWSQMPDAXKALDF-YGJAXBLXSA-N	280.364	1.710	30	1	CDEF	
C=C1OC(=O)[C@@]23[C@@H]1O[C@@H](C[C@@H]1OC(C)(C)O[C@H]12)[C@H]3C	2356720580	DCWNOEXTQMVXFZ-RGNWQZGPSA-N	266.293	1.371	30	1	CDEF	
O=C1C(Nc2ccccc2)=CC(=O)c2ncncc21	36428069	GKJHAQRXFWAHLL-UHFFFAOYSA-N	251.245	1.852	30	1	CDEF	
C=C1C(=O)O[C@H]2C3=C(C)C(=O)C[C@@H]3[C@@](C)(O)CC[C@H]12	238783876	FAESSFVRXUTLPW-JLBHGKSJSA-N	262.305	1.535	30	1	CDEF	
C=C1C(=O)C[C@@H]2[C@@H]1CC(=O)/C(C)=C/CC[C@@](C)(O)[C@H]2O	299844189	WMEUFJZUIJWGOO-FQVBWXGXSA-N	278.348	1.559	30	1	CDEF	
C#CCCOC[C@@H]1CC(=O)c2cc(C)cc(N)c2O1	587398815	FJLHCIJJRZKVHT-NSHDSACASA-N	259.305	1.951	30	1	CDEF	
CCCCCCCC(=O)n1nc(C)c(O)nc1=O	1857575579	DWAIKPIWURCHFV-UHFFFAOYSA-N	253.302	1.653	30	1	CDEF	
C/C(=N\OC[C@@H](O)CNC(C)(C)C)c1ccc(N)cc1	169325858	HGBBSFYNGWUXFJ-BGARDKSCSA-N	279.384	1.758	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@@H](C)C(=O)C[C@@H]12	519254	YGMIBVIKXJJQQJ-KGTCRFOLSA-N	262.305	1.246	30	1	CDEF	
COC(=O)N[C@@H](c1ccccc1)[C@@H](C#N)C(=O)OC	7992486	JTJGABOYGFEXJN-MNOVXSKESA-N	262.265	1.396	30	1	CDEF	
CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)OCC#N	57522202	WMERLGNSWALBJL-YPMHNXCESA-N	274.320	1.898	30	1	CDEF	
CN[C@@H](CCB1O[C@@]2(C)CC[C@H]3C[C@@]2(O1)C3(C)C)C(=O)O	170026996	KLORSTVMFRCKIG-LWWSYDQCSA-N	295.188	1.922	30	1	CDEF	
CC(=O)C=C[C@]12O[C@@H]1C[C@@H]1[C@H](C[C@@H]2C)OC(=O)[C@H]1C	2356531109	PNFGMIFHPGOUEO-IIFUIVAFSA-N	264.321	1.877	30	1	CDEF	
C=C[C@@H]1[C@H]2C=C(CO)C[C@@]1(NC)c1ccc(O)nc1C2	2356732178	CARBLNGQAWBJFV-OZVIIMIRSA-N	272.348	1.499	30	1	CDEF	
N#Cc1c(N)[n+](=O)c2cc(Cl)c(F)cc2n1O	29474860	WIWWNIRPZXMPFY-UHFFFAOYSA-N	255.616	1.039	30	1	CDEF	
CC(C)C[C@H](NC(=O)NC1CCCCC1)C(=O)NO	84704791	GVAZMECQLCHNTH-NSHDSACASA-N	271.361	1.538	30	1	CDEF	
CCCCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	253636269	GBIFJVNCSQWCOB-ZVDSWSACSA-N	287.444	1.818	30	1	CDEF	
N/N=C1/c2cc(F)ccc2-n2c1nc1ccccc1c2=O	1772653780	YKOACCCWCCHXDJ-UYRXBGFRSA-N	280.262	1.549	30	1	CDEF	
C[C@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	5138722	BXXQVYQHHJUMOQ-WPRPVWTQSA-N	253.323	1.117	30	1	CDEF	
CCCN1C(=O)[C@H]([C@H](C#N)C(=O)O)c2cc(F)ccc21	13494122	FUJWUAMYRYTGGQ-JQWIXIFHSA-N	276.267	1.890	30	1	CDEF	
N#CCCCOc1ccc(O)cc1C(=O)CC(=O)C(=O)O	13674021	YJTJOSVMXCTUNW-UHFFFAOYSA-N	291.259	1.301	30	1	CDEF	
CNC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1[N+](=O)[O-]	13833664	QOYSEPPKGYBLOV-GZMMTYOYSA-N	297.698	1.157	30	1	CDEF	
CCCCC/C(=N\c1n[nH]nc1C(N)=O)OCC	17258486	PGOANAQEVMYHRN-MDWZMJQESA-N	253.306	1.550	30	1	CDEF	
COc1ccc(C[C@H](N=O)C(=O)NCCS)cc1OC	169727929	APNSIRTYPNXKTD-JTQLQIEISA-N	298.364	1.427	30	1	CDEF	
COc1cc(C=CC(=O)NC2=C(O)CCC2=O)ccc1O	2356433241	CFEPRQRWNQBOCI-UHFFFAOYSA-N	289.287	1.663	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@H]1CC(=O)C(=O)[C@]12C	2356663702	RCOALPWBATXWSR-RLVOCWSUSA-N	262.305	1.679	30	1	CDEF	
CC1=CC[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@]4(CO4)[C@@H]3[C@H](O)[C@]12C	2356690840	MTMUBVNPPBHFNU-AAOYXUHOSA-N	278.348	1.670	30	1	CDEF	
CC(O)=C1C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O	2356777626	ADTDXFWSOBUFSD-LBPRGKRZSA-N	270.288	1.610	30	1	CDEF	
O=C1C=CC=C/C1=C1/NN=C(COc2ccccc2)O1	135654484	JCIXUYBTXFLUMB-NTCAYCPXSA-N	268.272	1.905	30	3	CDEF	
CC(C)[C@@H]1CC[C@@]2(C)O[C@H]2[C@H](O)C[C@]2(C)O[C@@H]2[C@@H]1O	238750856	DGXAQSCCBAJJAS-XSGSKYOYSA-N	270.369	1.479	30	1	CDEF	
O=C1C=CC2(C=C1)CCNC1=C2C(=O)c2ccccc2C1=O	1631511	HTYZHZNPXZQWFM-UHFFFAOYSA-N	291.306	1.995	30	1	CDEF	
CC1=CC(=O)[C@]2(C[C@@H]1O)[C@H](C)[C@@H](O)C[C@@H]2C(C)C	2356326323	VXNBSBUJKPFQKE-DGMCESFYSA-N	252.354	1.926	30	1	CDEF	
COc1ccc2c(c1)[n+](=O)c1cc(C#N)c(N)cc1n2O	27304318	IXFJPPMACVZFDU-UHFFFAOYSA-N	283.267	1.409	30	1	CDEF	
CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(O)c1OC	26940968	IFXOAAYWRQJVSP-SNVBAGLBSA-N	294.307	1.004	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@](C)(O)C3=CC[C@@](C)(O)[C@@H]3C[C@H]12	66099335	SKXYOUKPVUIPFP-SYZWTGEBSA-N	264.321	1.326	30	1	CDEF	
C=C1CCC2=C(CO)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@@H]2C	2356552442	QKZAGVAREZGRQW-BWQLPQKDSA-N	264.321	1.184	30	1	CDEF	
C#CC#CC#CC#CC=CC=C[C@H](O)CCCCC(=O)O	2356556578	GOOGOKNSXZDSND-KRWDZBQOSA-N	280.323	1.748	30	1	CDEF	
CC1=C2[C@H](O)C[C@H](C)[C@@H]2[C@@H]2[C@H](CC1=O)[C@@]2(C)CO	2356737163	YIEFDGFNXNISQJ-LVSGHKHSSA-N	250.338	1.537	30	1	CDEF	
CC(=O)O[C@@H]1CC[C@@]23O[C@@H]2[C@H](O)C[C@@H](C)[C@]3(C)[C@@H]1C(C)=O	139112801	IJMDAZTWDAUKCA-JAJHPKPSSA-N	296.363	1.462	30	1	CDEF	
COc1cc2oc(=O)ccc2cc1[C@H]1O[C@H](O)[C@]2(C)O[C@H]12	238759034	MBQNFMDTXFFAJQ-APIJFGDWSA-N	290.271	1.349	30	1	CDEF	
CC1=CC(=O)[C@]2(C/C=C(\C)CCC(=O)O)O[C@@H]2[C@@H]1O	653780788	SFHMKUALUHIBHB-BIHARUESSA-N	266.293	1.215	30	1	CDEF	
Cc1cc(C#Cc2nc3ncc[nH]c-3n2)ccc1[N+](=O)[O-]	587262140	NQSVNRVRXXMBDK-UHFFFAOYSA-N	279.259	1.921	30	1	CDEF	
COC1=CC=C/C(=C\NNc2cc(Cl)nc(C)n2)C1=O	13125088	WQBJZFOWKKLSAJ-VQHVLOKHSA-N	292.726	1.908	30	3	CDEF	
N#Cc1ccc2c(c1)S(=O)(=O)N=C(NC1CCC1)N2	13643964	FSMFROKAKKZASC-UHFFFAOYSA-N	276.321	1.171	30	1	CDEF	
CC(=O)N(O)C/C=C(\c1ccc(C#N)cc1)P(=O)(O)O	28951394	LXMIPNOAAWVNBL-WUXMJOGZSA-N	296.219	1.315	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](N2OCCC2=O)[C@@H]1O	26283466	WCXVTQQSFAAWCM-KBPBESRZSA-N	288.303	1.295	30	1	CDEF	
CCCCCCCCCN(N)CC(=O)N[C@H]1CCOC1=O	71317123	WLQCIHJFFWWQNZ-ZDUSSCGKSA-N	299.415	1.344	30	1	CDEF	
Cc1ccnc2c1C(=O)C1=C(OC(C)(C)C[C@@H]1O)C2=O	1648089	ZFWMBDFXZOAQEP-QMMMGPOBSA-N	273.288	1.583	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@@H](O)C(C)=C[C@H]12	2356430662	YMCUJJNBPMHFGO-YTBGYOSVSA-N	280.364	1.820	30	1	CDEF	
O=C1C=CC=C/C1=C1/C[C@@H](C(=O)N2CCCCC2)ON1	103872356	OEYQPTAGFSSAOW-GETOMWPZSA-N	274.320	1.242	30	3	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C=C(CO)[C@H]12	104003147	NIYXMGSLECQTQT-GDLCADMTSA-N	260.289	1.312	30	1	CDEF	
CO[C@@H]1C2=C(OC(C)(C)[C@H]1O)C(=O)c1ccccc1C2=O	29135584	HCCKKIVPDGYCSX-CABCVRRESA-N	288.299	1.504	30	1	CDEF	
C[C@@H]1C[C@@]23C4=C(O)C(=O)[C@@H]([C@H]1O)[C@@H]2CCCN3CC=C4	2356554169	LQUZYVCOLUCFCX-HXXLIZDESA-N	275.348	1.419	30	1	CDEF	
NS(=O)(=O)c1ccc(C/N=C/c2ccccc2)cc1	45318335	IUUNKBLBYPIGMX-MHWRWJLKSA-N	274.345	1.953	30	1	CDEF	in-vivo
C[C@@H]1CC(=O)C(N)=C2C(=O)C(=O)[C@@H]3[C@@H](C3(C)C)[C@]21C	238761092	CLFDZWJTRTXHNV-OJZFEWFNSA-N	261.321	1.238	30	1	CDEF	
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)C1	238777652	AAROMMBBIIRPFB-DZXOLDJFSA-N	266.337	1.813	30	1	CDEF	
Cc1cccc2c1[C@@H](O)c1cc(C(=O)N=C(N)N)ccc1-2	299839693	SKLCKJYAZFZKJB-AWEZNQCLSA-N	281.315	1.471	30	1	CDEF	
O=C(CNC(=O)C1Cc2ccccc2C1)OCCCS	13586974	MNBOBEXJBXNFJX-UHFFFAOYSA-N	293.388	1.381	30	1	CDEF	
CCCC[C@@](Cc1c[nH]cn1)(C(=O)OC)[N+](=O)[O-]	169318651	OJEPHHGEOWCAHU-LLVKDONJSA-N	255.274	1.331	30	1	CDEF	
CCCCn1c(C)c(C)c2c1NN=C(C#N)S2(=O)=O	1653547	KBDCRCPYQVTNAB-UHFFFAOYSA-N	280.353	1.941	30	1	CDEF	
CC(=O)Nc1ncnc2nc(-c3cccc(C#N)c3)[nH]c12	58582675	ZVCGPTUKMGZDPU-UHFFFAOYSA-N	278.275	1.850	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@@H](O)[C@H]12	28017922	IOUNDPHKKPZPKB-GSNHZRAGSA-N	264.321	1.470	30	1	CDEF	in-vitro
C/N=C1\S/C(=C\c2ccc(O)c(OC)c2)C(=O)N1C	102370322	DMNJGQHVWXDZIH-ZDVOXNMWSA-N	278.333	1.933	30	3	CDEF	
CCC1=C2C[C@]3(C)[C@H](C)[C@H](O)C[C@@H]4O[C@@]43C[C@@H]2OC1=O	2356423420	YUAHUHWACOPKKP-QORRVVQCSA-N	278.348	1.957	30	1	CDEF	
N#Cc1ccc(C(=O)NCCC(=O)N2CCC[C@H]2C#N)cc1	84733510	YJIMLYYYEXMOIV-AWEZNQCLSA-N	296.330	1.193	30	1	CDEF	
CCCCCCCCCCN1C[C@@H](O)C(O)[C@H](O)C1	84602347	UOKYCUJJSJTRMC-ZIAGYGMSSA-N	273.417	1.525	30	1	CDEF	
N#Cc1ncc(-c2nc3nc(Cl)c[nH]c-3n2)s1	587021063	INJMUTNOHXUHFP-UHFFFAOYSA-N	262.685	1.953	30	1	CDEF	
C/C=C/CSC1=CC(=O)C(NC[C@H](C)O)=CC1=O	1857766892	LWJPREFLJOTWJD-NWALNABHSA-N	267.350	1.186	30	1	CDEF	
CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2ccnn2)O1	169353715	CATJDIBVFNGRDC-OLZOCXBDSA-N	265.313	1.191	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=O)CC[C@H](C)[C@]3(O)C[C@H]12	2356390311	XVYXUZXPBRVXPO-SAPLOEGBSA-N	264.321	1.614	30	1	CDEF	
CC(=O)ON(C)/C=C\C(=O)c1ccc([N+](=O)[O-])cc1	100642449	CBJZMPGBZXGAMJ-FPLPWBNLSA-N	264.237	1.701	30	1	CDEF	
O=C1Nc2[nH]cnc2[C@](C#CC2CC2)(C(F)(F)F)N1	27644739	PWALRJKMUNJVPI-SNVBAGLBSA-N	270.214	1.716	30	1	CDEF	
CC(C)(C)C1=CC(=O)c2c(O)c(O)c(O)c(O)c2C1=O	27657212	LIKFCMNKVCKYKM-UHFFFAOYSA-N	278.260	1.861	30	1	CDEF	
N#C/N=C(\NCCc1ccccc1)NCCc1c[nH]cn1	49110821	JHLQVARXXDBCGQ-UHFFFAOYSA-N	282.351	1.211	30	1	CDEF	
CN1C(=N)N[C@](c2ccccc2)(c2cccc(C#N)c2)C1=O	84604238	OYLIDUDLEDFVAK-QGZVFWFLSA-N	290.326	1.798	30	1	CDEF	
CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1	40379019	SNIFBMIPCYBVSS-LMVZTGKYSA-N	262.305	1.392	30	1	CDEF	in-vitro
C=C1CCC[C@]2(C)[C@@H](O)C[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O	238761140	FDUIILVWAZDNBQ-SFJACZDSSA-N	266.337	1.406	30	1	CDEF	
O=C1C=C[C@]2(NCCc3ccc(O)cc32)c2cccnc21	963339659	ACAUQJNRAPWJEC-KRWDZBQOSA-N	278.311	1.929	30	1	CDEF	
N#C[C@@H](C(N)=O)[C@H](SCCO)c1ccsc1	1772592271	DMERAZNYLSTHIG-RKDXNWHRSA-N	256.352	1.140	30	1	CDEF	
CCc1cc(C#N)ccc1-n1c(O)c2n(c1=O)CC[C@H]2O	169719891	OMSCLFGYNOWZGB-GFCCVEGCSA-N	285.303	1.216	30	1	CDEF	
CCN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CC#N)C1	1857758489	KOMIKAGNHQOPLS-LLVKDONJSA-N	298.350	1.299	30	1	CDEF	
C[C@H](CS)C(=O)N(CC(=O)O)[C@@H]1C[C@@H]2CC[C@@H]1C2	100682389	USAXCUHSDRCEKI-GWOFURMSSA-N	271.382	1.654	30	1	CDEF	
CC(C)CC(=O)NC1=CC(=O)C(=O)c2ccccc21	103193261	XBBQGTHESHURQK-UHFFFAOYSA-N	257.289	1.955	30	1	CDEF	
CC1=C2CC[C@H](C)[C@]3(O)C=CC(=O)[C@]3(C)[C@@H]2OC1=O	2356415171	BPVQNBYPLJDFIA-AZEZGGBOSA-N	262.305	1.535	30	1	CDEF	
C=C[C@@H]1CC[C@@]2(O)[C@]3(O)CC[C@H](O)C[C@@]3(O)C[C@@]2(C=C)C1	2356456993	YZVWXMHQIMVSCM-NEMWNAMBSA-N	294.391	1.287	30	1	CDEF	
C[C@@H](N)/N=C(\C(=O)O)c1nc2ccc(C(=O)O)cc2s1	238757486	YSSMUTBQWPYTBZ-VNHJWWHLSA-N	293.304	1.173	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC[C@@]3(C)O[C@@H]3[C@@H](O)[C@H]12	238759225	ZMFCIMWRPFSUCY-AMTRQYNDSA-N	264.321	1.733	30	1	CDEF	
COC(C[C@H]1O[C@@H]1C(=O)[C@H](C)OCc1ccccc1)OC	12482124	ZOBBKJUVSAWLEA-GHJWDPDVSA-N	294.347	1.937	30	3	CDEF	
CCC[C@H](CC(=O)NO)S(=O)(=O)c1ccccc1	13808877	UNLFOWWEZQHCHX-LLVKDONJSA-N	271.338	1.525	30	1	CDEF	
CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1[C@H](N)C#N	13781006	FCTXPXRKXJGPBT-SQWLQELKSA-N	271.364	1.664	30	1	CDEF	
CC#CC#C/C=C1/C=C[C@@]2(OC=C[C@@H]2OC(C)=O)O1	17109049	XQVRVLVORPSYNU-VBUBNCOFSA-N	256.257	1.655	30	1	CDEF	
CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)OCC#N	8501575	WMERLGNSWALBJL-AAEUAGOBSA-N	274.320	1.898	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)/C(C)=C/CC[C@@]1(C)O[C@@H]21	101572606	RZUCCKARTVHQBW-ZFDNOKKTSA-N	264.321	1.733	30	1	CDEF	
CCOC(=O)C1=C(N[C@H]2C[C@H]2c2ccccc2)OCC1=O	29555592	IPBVXNACNULKOS-RYUDHWBXSA-N	287.315	1.506	30	1	CDEF	
C[C@@H]1C[C@@H]2OC(=O)C[C@@H]2C[C@]2(C)[C@H](O)[C@@H]3O[C@H]3[C@H]12	2356427401	YXFABSNZCFIHIF-HDHFLTOWSA-N	252.310	1.112	30	1	CDEF	
COc1c(CC2=NO[S@](=O)N2)ccc2ccccc12	34347643	YSFAKBXKUIMVBG-LJQANCHMSA-N	276.317	1.903	30	1	CDEF	
O=C1C(=O)c2[nH]cc3c2C(=C1Br)NC=C3	238755651	SWHBQDDYNKASKP-UHFFFAOYSA-N	265.066	1.418	30	1	CDEF	
COC1=CC(=O)c2c(O)c(OC)c3c(c2C1=O)O[C@H](C)C3	238745221	XIHKIRQXEGKLSR-ZCFIWIBFSA-N	290.271	1.634	30	1	CDEF	
CO[C@]1(C)CC[C@H]2[C@@H](C)C(=O)O[C@H]2[C@]23O[C@@]2(C)[C@@H](O)C[C@H]31	238751464	QXNDKOLAXZTWBH-IAZUCRSISA-N	296.363	1.272	30	1	CDEF	
C[C@@H]1C(=O)C2=C(C[C@@](C)(CO)C2)[C@@](C)(O)C12CC2	13328498	YGFFPRMOBZCYOE-BIGNPOOSSA-N	250.338	1.825	30	1	CDEF	
C=C1C=CS(=O)(=O)N([C@@H](CC(C)C)C(=O)OC)C1	13830751	PPSCGSAMVKTYBB-NSHDSACASA-N	273.354	1.289	30	1	CDEF	
CC(/C=C/c1cnc([N+](=O)[O-])n1C)=N\N1CCC[C@H](O)C1	169324512	OUGVSGBLLKXVBW-IPYQQQCKSA-N	293.327	1.174	30	1	CDEF	
NC(N)=N/N=C/c1c(-c2ccsc2)nc2sccn12	29133541	JMIGQUYRHYNSON-LHHJGKSTSA-N	290.377	1.732	30	1	CDEF	
C=CC(=O)CCC(=O)OC[C@H](O)COc1ccccc1C	28650790	JPEKQGUJRIBZLU-CQSZACIVSA-N	292.331	1.813	30	1	CDEF	
CO[C@]1(C=CC(C)(C)O)O[C@@H]2CC(C)=CC(=O)[C@@H]2[C@]1(C)O	2356408922	SUSYENDVAPPHFK-BFJAYTPKSA-N	296.363	1.341	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@](C)(O)C([C@H](C)CCCO)=C[C@H]12	2356444520	YIVYUJIDBUSQBF-YYWQGFNFSA-N	266.337	1.574	30	1	CDEF	
C=C1[C@H](O)[C@@H]2O[C@H]2[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	2356623054	RMIMNBLRCNPIII-TVOPQIJMSA-N	262.305	1.199	30	1	CDEF	
CC(C)=C1NC(=O)C(=C(O)C=CC[C@H](C)O)C1=O	2356798148	OXYHCJXCSRLZMN-QMMMGPOBSA-N	251.282	1.118	30	1	CDEF	
C/C=C(\Cl)C1=CC(=O)[C@]23C[C@H]2C(C)(C)O[C@]3(O)C1=O	85551802	CQHWXFJMBUFHLX-NMACGQAHSA-N	282.723	1.711	30	1	CDEF	
COCOc1ccc2cc(/C=N/NC(N)=S)ccc2c1	1772647801	RIWXLAXSYTZASS-LZYBPNLTSA-N	289.360	1.990	30	1	CDEF	
COC(C[C@@H]1O[C@H]1[C@H](O)[C@@H](C)OCc1ccccc1)OC	12482100	SUCMYWUMZFCVRZ-WXYCVUISSA-N	296.363	1.729	30	3	CDEF	
NC(=O)c1cccc(C[C@H](CCCS)C(=O)O)c1	13686670	AGWUXZTVEYUITF-NSHDSACASA-N	267.350	1.739	30	1	CDEF	in-vivo
N#CCCCCCCn1cnc2c1NC=NC[C@@H]2O	13807481	GYJDZFSPZKEWOT-NSHDSACASA-N	261.329	1.844	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)C[C@]1(C)[C@@H](O)CCC(=C)[C@@H]21	15056791	SDBHSYNLYKOZEJ-RGOPTCMMSA-N	264.321	1.182	30	1	CDEF	
CC1=C[C@@H]2[C@@H]([C@@H]3C=C[C@@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O	17311913	SYNMHQWAAMUPDP-IBLVEEEZSA-N	276.332	1.025	30	1	CDEF	
C[C@@H](NC1=NC(=O)N(C)C(=O)/C1=N\O)c1ccccc1	102418835	PIQPBDQJAIZNDS-GUVSKROPSA-N	274.280	1.158	30	1	CDEF	
O=C(O)[C@@H]1CCCN1C(=O)[C@@H](CS)C(F)(F)F	27651365	PPHPDJQYQOXIEP-RITPCOANSA-N	271.260	1.170	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@@](C)(O)CC[C@@H]3O	2356462044	DGKQNKHPXPFURS-YGHJJULASA-N	264.321	1.326	30	1	CDEF	
C=C[C@]1(C)COC(=O)[C@]1(O)C(=O)C=C(O)c1ccccc1	2356518001	BHPIIQWXAQWASX-HZPDHXFCSA-N	288.299	1.635	30	1	CDEF	
C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)O[C@@H]3O)[C@@H](O)C[C@H]12	2356540262	RKXFCMNFPWEQDW-ZKSOPEIYSA-N	264.321	1.531	30	1	CDEF	
N#Cc1cc(N)ccc1S(=O)(=O)c1ccc(N)cc1	28002687	LVZAOOJEXUWYCW-UHFFFAOYSA-N	273.317	1.555	30	1	CDEF	
CCOc1cc(C(=O)N=C(N)N)nc2ccc(F)cc12	29485927	IEGOSAKNQRDREG-UHFFFAOYSA-N	276.271	1.186	30	1	CDEF	
CC=C(Cl)[C@]12O[C@@]1(Cl)C(=O)C=C(OC)[C@H]2O	2356690939	REDDCMGYPGBKPN-BBBLOLIVSA-N	265.092	1.307	30	1	CDEF	
CCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O	43300481	JADSDSXBCJZTMR-XACNLCELSA-N	257.374	1.761	30	1	CDEF	
C=C(C)[C@@H]1CC[C@@]2(C1)[C@H](C)[C@@H](O)[C@H](O)C[C@H]2C=O	238744595	YIGYYGXJIDAEOF-QAUDVVSPSA-N	252.354	1.926	30	1	CDEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)c1cccnc1	95897683	JCKKVKUGKSXOLZ-OWCLPIDISA-N	293.326	1.574	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CCC(C(=O)OC)=CC[C@H]12	299812643	JXOSBNBCTRYGNH-OQMKEHIESA-N	292.331	1.915	30	1	CDEF	
COc1cc2ncnc(Nc3n[nH]cc3C#N)c2cc1OC	1772647964	OQUOJUDRDBAFJQ-UHFFFAOYSA-N	296.290	1.985	30	1	CDEF	
CC1=C2OC[C@](C)(O)c3ccc(C)c(c32)C(=O)C1=O	14586750	HUXMQAHWPMWHPJ-HNNXBMFYSA-N	258.273	1.729	30	1	CDEF	
CC1(C)OC(=O)C(/C=N/C[C@@H](O)c2ccccc2)=C(O)O1	17779112	XVNSNDLASAMYLE-GGNJANJASA-N	291.303	1.870	30	1	CDEF	
C=CCCCCC(=O)N1C[C@H](NC(=O)CCCC=C)C1=O	169325306	AESYFQRPLMMMGW-ZDUSSCGKSA-N	292.379	1.943	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1C(=O)[C@@H]3O[C@]3(C)[C@H]12	1637516	IQFFYNSHANWLIR-VMOSCZTHSA-N	260.289	1.551	30	1	CDEF	
C=CCN1CC(C(=O)OCC)=C(NC2CCCCC2)C1=O	84712754	PWTFFCIATMZLJO-UHFFFAOYSA-N	292.379	1.754	30	1	CDEF	
Cc1cc(C#Cc2nc3c[nH]c(=N)[nH]c-3n2)ccc1[N+](=O)[O-]	587262822	YHUIBHIBJAZALT-UHFFFAOYSA-N	294.274	1.333	30	1	CDEF	
CCN(Cc1ccccc1)Cc1no[n+]([O-])c1C#N	1772601235	CQJUMSAXKPVKTC-UHFFFAOYSA-N	258.281	1.202	30	1	CDEF	
CCOC(=O)COC1=CC(=O)c2ccccc2C1=O	1772577960	GNJQAPKZURHDGB-UHFFFAOYSA-N	260.245	1.529	30	1	CDEF	
C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)C)cc2C1	13492302	HDMFPUCTKDEZMR-CQSZACIVSA-N	272.348	1.827	30	1	CDEF	
Cc1cc(NC(=O)[C@H](C#N)C(=O)C2CC2)ccc1C#N	13760305	ROBREFIKRIXVSQ-CYBMUJFWSA-N	267.288	1.924	30	1	CDEF	
Cc1sc2nc3[nH]c(CC#N)nn3c(=O)c2c1C	103091785	CQCMRDYFPHLXAK-UHFFFAOYSA-N	259.294	1.315	30	1	CDEF	
CC/N=c1\scc(C)n1N/C=C1\C=CC(=O)C(O)=C1O	100432460	SPTUCTIZZWVIHE-RAMMHOGMSA-N	293.348	1.673	30	1	CDEF	
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCC[C@H]1S	27410908	LVFJUBLHHJRDFX-KXUCPTDWSA-N	257.355	1.551	30	1	CDEF	
CC1=C2C(=O)C[C@]2(C)[C@@H]2CC(C)(C)C[C@]2(O)[C@H]1O	2356413215	RRRONDJVEDNVCQ-OBCWZRDOSA-N	250.338	1.824	30	1	CDEF	
CC1=C2C[C@@H]3[C@](C)(C=C[C@H](O)[C@]34CO4)C[C@H]2OC1=O	2356609844	AISWISKDODQMAG-AMVBZWJASA-N	262.305	1.344	30	1	CDEF	
C=C1CO[C@]2(OC)C=C3C=C[C@H](O)[C@H](C)[C@@]3(C)C[C@]12O	2356789487	DJBCVNOYQWMAPV-HVQZGBDUSA-N	278.348	1.550	30	1	CDEF	
CO/N=C(\Nc1cccc(Cl)c1)c1nonc1N	45244957	JDIGPJJZXXFBNK-UHFFFAOYSA-N	267.676	1.725	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)[C@H](O)[C@]3(C)CC[C@H]12	238783295	OUPKJRAFJRTDMN-GOGITYCRSA-N	262.305	1.390	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(=N)[nH]c1=N	587903483	SQSPAUQLKUCVAX-UHFFFAOYSA-N	274.711	1.364	30	1	CDEF	
C#CCOC(=O)NCCCC(=O)NCCc1ccccc1	1857561697	JCLGQDMWEUWAGJ-UHFFFAOYSA-N	288.347	1.485	30	1	CDEF	
CCCCNCCC(=O)Nc1ccc(C(N)=NO)cc1	1772641279	LHBNDLPVUQOSBI-UHFFFAOYSA-N	278.356	1.499	30	1	CDEF	
C=C(C)[C@H]1CCC2=C(C1)[C@](C)(CC(N)=O)N=C2C(N)=O	14586304	SRVPRBUXKGDVKC-VFZGTOFNSA-N	275.352	1.233	30	1	CDEF	
C=CCCCC(=O)N[C@H]1CN(C(=O)CCCC=C)C1=O	169325300	RHAMPIZOCYCZBT-LBPRGKRZSA-N	278.352	1.553	30	1	CDEF	
CCCCCCCCCN[C@@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169335300	GBIFJVNCSQWCOB-UYJHQMFVSA-N	287.444	1.818	30	1	CDEF	
C[C@@H]1CC[C@H](C(C)(C)O)[C@H](O)[C@@]12C=C(CO)C(=O)C2	2356323819	DZQIOSMQTJACNO-WRPZCXLFSA-N	268.353	1.042	30	1	CDEF	
C=C(C)[C@]1(O)CC[C@]2(C)[C@H](O)[C@H](O)C[C@@H](C)[C@H]2C1	2356324652	SOPONZDWEJCIPZ-MBIARJLFSA-N	254.370	1.862	30	1	CDEF	
C[C@@H]1[C@H](O)C[C@@H]2C(=O)C3=C(CC(C)(C)[C@@H]3O)[C@@]21C	2356326318	VXKRUQOEWHSKEZ-RAPCHXAISA-N	250.338	1.680	30	1	CDEF	
CC1=CC(=O)/C(=C(\C)NNc2ccccc2)C(=O)O1	104017550	YPMLOZKUGDBUII-RAXLEYEMSA-N	258.277	1.907	30	3	CDEF	
CC1=CC(=O)[C@@H]2[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@]2(C)O	2356478959	YWSZVSDSUVFLLF-WBFISBJCSA-N	264.321	1.470	30	1	CDEF	
O=C(CC1=CCCN(CCCc2ccccc2)C1=O)NO	28645160	UWEDOSDVTOXNSR-UHFFFAOYSA-N	288.347	1.673	30	1	CDEF	
CCNC(=O)[C@@]1(C)CCN(Cc2ccc(C#N)cc2)C1	61907180	KLORLGVVYIDKMU-INIZCTEOSA-N	271.364	1.906	30	3	CDEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](CO)C[C@@H](O)[C@@H](O)[C@H]2C	62611927	NPIIWZCGVADPIE-ZAQNNHEOSA-N	254.370	1.719	30	1	CDEF	in-man
C=C1CC[C@H]2C[C@@H]1[C@@]21CO[C@]2(C=C(C)C(=O)O2)[C@H]1O	39123067	WSCZAOPWNOYKPC-RCZQDCHWSA-N	262.305	1.549	30	1	CDEF	
C#CCN1CCc2nc3nc(OC)c(C#N)cc3c(N)c2C1	84604054	AMRDLNVIBQUEIV-UHFFFAOYSA-N	293.330	1.084	30	1	CDEF	
C=CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C(=O)C[C@H]2c2ccccc21	245377350	JWJDDPODSRGNFT-ATGSNQNLSA-N	281.311	1.627	30	3	CDEF	
C=C1CC[C@@H](O)C(=C)[C@@H](O)C[C@@H](C(=C)C)C[C@@H]1O	15255538	QVMGKSVFLSTTEO-XGUBFFRZSA-N	252.354	1.948	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)CCC3=C[C@@H](OC3=O)[C@H]12	14453303	DGBLJQVFQAOQQC-UWIXBFFBSA-N	276.288	1.037	30	1	CDEF	biogenic
CC1=C[C@]2(CC1=O)[C@H](C)CC[C@H]([C@](C)(O)CO)[C@H]2O	2356325656	PZQQLJULZVFLGI-BJBXXJATSA-N	268.353	1.042	30	1	CDEF	
CC(=O)O[C@@H]1CC[C@]23O[C@@H]2[C@H](O)C[C@H](C)[C@]3(C)[C@@H]1C(C)=O	2356465150	IJMDAZTWDAUKCA-FHNDFQSHSA-N	296.363	1.462	30	1	CDEF	
CC1=CC(=O)C2=C(O[C@@]3(O)CC(C)(C)[C@@]2(C)C3)C1=O	2356700977	OXGQOQGIINKEPJ-GJZGRUSLSA-N	262.305	1.884	30	1	CDEF	
C=C(C#CC1=C[C@H](O)[C@@H](OC)[C@H](O)C1=O)CCC=C(C)C	2356718047	JKVHMQFXNMEOSL-USXIJHARSA-N	290.359	1.538	30	1	CDEF	
C=C(C)[C@@H]1C[C@@H]2O[C@]2(C)[C@H](O)CCC2=C[C@H]1OC2=O	2356815153	CPFLMSNETHBDAH-IHWVXMPCSA-N	264.321	1.733	30	1	CDEF	
CCOc1ccc2c(c1)C(=O)C(O)=C([N+](=O)[O-])C2=O	39215339	VSEZXAUPOQIPAJ-UHFFFAOYSA-N	263.205	1.511	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H](O)/C(C)=C\C/C=C(\C)C[C@@H](O)[C@@H]12	238761338	BPLOXQXQVDZKCP-SDBAWPEBSA-N	264.321	1.492	30	1	CDEF	
N#Cc1c(-c2ccco2)[n+](=O)c2ccccc2n1O	377819837	PXHGNWQUWVMEDU-UHFFFAOYSA-N	254.225	1.925	30	1	CDEF	
N#C[C@H](C(N)=O)[C@H](SCCO)c1ccccc1	1772636995	PIOJCBVDGOYGKV-WDEREUQCSA-N	250.323	1.078	30	1	CDEF	
CC(C)Cc1nnn(CC#CI)n1	3596943	PLHKGOGACHWHKL-UHFFFAOYSA-N	290.108	1.268	30	1	CDEF	
CCC1([C@@H](N)C(=O)N2[C@H]3C[C@@H]3C[C@@H]2C#N)CCOCC1	101025327	ZFGNDIADBBNULH-RNJOBUHISA-N	277.368	1.033	30	1	CDEF	
C#CC=C[C@@H]1O[C@]2(C(=O)CC)O[C@@H]3C[C@H]4O[C@H]3[C@@H]2[C@H]14	2356791054	GIVXFSXSWUSARE-YYJGXBFLSA-N	260.289	1.052	30	1	CDEF	
CCCn1c(=O)c(C#N)nn(-c2cccc(C(C)C)c2)c1=O	49014359	QKDACBKIFDQPPU-UHFFFAOYSA-N	298.346	1.799	30	1	CDEF	
N#Cc1cc(Cl)c2[nH]c([C@@]3(N)CCOC3)nc2c1	587247611	UWZUSXAPLRIXCD-GFCCVEGCSA-N	262.700	1.662	30	1	CDEF	
N#Cc1nc2c(nc1C#N)-c1c(F)ccc(F)c1C2=O	1857564198	MISYHKHBNYFVKS-UHFFFAOYSA-N	268.182	1.710	30	1	CDEF	
C=C1C(=O)O[C@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)CC[C@H]12	14497899	QPXLDBMZJNDASA-DLXBUUHESA-N	262.305	1.535	30	1	CDEF	endogenous,in-man
CC1=C2C[C@]3(C)C(=C[C@@]2(O)OC1=O)C(=O)C=C[C@H]3C	2356335260	WVJLWHMOVUNDMB-UKXDHYTESA-N	260.289	1.660	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C[C@@]12O	2356403704	SBMVCYUMWSRJRE-BBEFNTSISA-N	266.337	1.406	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2ccccc2O)CN1	28714252	VXZJOPLDKBXRHY-OBJOEFQTSA-N	285.347	1.352	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)C(=O)C[C@@H]3O)C[C@H]12	2356545485	KJSSILWQFKEAFM-BXKLLYQPSA-N	262.305	1.535	30	1	CDEF	
CCCCCC[C@H]1O[C@H]2C3=C(O[C@H]2[C@H]1O)[C@H](O)CCC3=O	49781454	NZILGJJOROLVAH-VWHJJCLCSA-N	296.363	1.462	30	1	CDEF	
CCOC(=O)C1=C(O)C/C(=C(/O)OCC)C(=O)C1	621471883	XJZQWNCHLCYMIE-XYOKQWHBSA-N	256.254	1.531	30	1	CDEF	
CC#CCNc1ccc(S(=O)(=O)N2CC(S)C2)cc1	28820447	WRNABYIRRHWIRI-UHFFFAOYSA-N	296.417	1.425	30	1	CDEF	
O=C1C(O)=C(O)O[C@H]1[C@H]1COC2(CCCCC2)O1	101252171	VXBCSXVPHPTEKK-XCBNKYQSSA-N	256.254	1.315	30	1	CDEF	
CNC(=S)NN(CCC#N)c1nc2ccccc2o1	29466020	RCNKMNUDNOJHGX-UHFFFAOYSA-N	275.337	1.557	30	1	CDEF	
CO[C@H](C[C@H](CCN(C)C)C(=O)NO)c1ccc(F)cc1	64527829	GFJLMEFPPHUDJE-GXTWGEPZSA-N	298.358	1.977	30	1	CDEF	
C=CCO/N=C/C(=O)NCC1=NO[C@H](C(C)(C)C)C1	26158238	RXOUYVGCWFCDKU-ZRRZQRFHSA-N	267.329	1.482	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC[C@H](C)[C@]3(O)CCC(=O)[C@@]3(C)[C@@H]12	2356651809	COWZJYCLLDWCRR-OXBIVINXSA-N	264.321	1.614	30	1	CDEF	
CC[C@H](C)[C@@H](C#CC(=O)OC)O/C=C/C(=O)OC	49088552	XYFKMAQLMNKBLE-CJUJNCCTSA-N	254.282	1.281	30	1	CDEF	
CC#CC#C/C=C1/C=C[C@@]2(CC[C@H](OC(C)=O)CO2)O1	238769292	MAHUDAPJBQCAMM-BKZJWICZSA-N	272.300	1.922	30	1	CDEF	
O=C1C=CC(=CNN2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@H]3CC2)C=C1	263592177	NWQIDXWTQFMLHS-JURCDPSOSA-N	296.326	1.267	30	3	CDEF	
N/N=C(\S)[C@]1(c2cccnc2)CCCC[S@]1=O	13651017	MMRIWUCGOFDKRH-DIFFPNOSSA-N	269.395	1.412	30	1	CDEF	
N#Cc1c(-c2ccc(C(F)(F)F)cc2)no[n+]1[O-]	13831326	FCLXEDQPMBMSSA-UHFFFAOYSA-N	255.155	1.865	30	1	CDEF	
O=C(CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NO	13472309	GDAAHZPABCCCFD-UHFFFAOYSA-N	295.295	1.390	30	1	CDEF	in-vivo
C=CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN	29047219	GNGXSMDBVKAQSC-HOCLYGCPSA-N	258.365	1.938	30	1	CDEF	
CC[C@]1(C)Cc2c(c(S)n(N)c(=N)c2C#N)CO1	101263634	MZYSJSBAHAUWHS-GFCCVEGCSA-N	264.354	1.083	30	1	CDEF	
CCC[C@H](CS)C(=O)N[C@H](CSCC)C(=O)O	26498262	KSEIURSKBFNXNX-RKDXNWHRSA-N	279.427	1.655	30	1	CDEF	
C#CC#CCC[C@H]1O[C@@H]1C(=O)NC=Cc1ccccc1	2356441598	XVVAIJOFKZUMAB-CVEARBPZSA-N	265.312	1.958	30	1	CDEF	
O=C(CCC1=CCCN(Cc2ccc(F)cc2)C1=O)NO	28955250	VAKBWGUVTJBJPE-UHFFFAOYSA-N	292.310	1.770	30	1	CDEF	
CC(=O)O[C@@H]1C[C@H](O)[C@]23O[C@@H]2CC[C@H](C)[C@]3(C)[C@H]1C(C)=O	2356797372	NVOAGXQPCAAZHM-FWYZUCIQSA-N	296.363	1.462	30	1	CDEF	
C=C[C@@](C)(O)CC[C@@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1	49784701	HSXGLWCOJRXCCK-GBOPCIDUSA-N	272.385	1.773	30	1	CDEF	
CCC#CCOC(=O)[C@@H](C)NC(=O)c1csc(CC)n1	82070854	OBQVOQPPFIRPEC-SNVBAGLBSA-N	294.376	1.780	30	1	CDEF	
C/C(=N\NC(N)=S)C1[C@H]2[C@@H]3C[C@@H]4[C@@H]5C[C@H]([C@@H]1[C@@H]53)[C@H]24	195501142	ALFWJIDUOABPHT-XTDRRIEHSA-N	261.394	1.590	30	1	CDEF	
CCOC(=O)CO/N=C\C1=CC(=O)[C@@H]2C[C@H]1C2(C)C	5843358	KLTWOVVNRHJQKX-WPBQSACWSA-N	265.309	1.723	30	1	CDEF	
O=CC#Cc1ccc(C#C/C=C2\SCC2=O)s1	14620326	ZNTHHYHHUONGDY-ACAGNQJTSA-N	258.323	1.850	30	1	CDEF	
C[C@H]1C/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1	101621872	UCKXWYAPJJITRZ-KHVHVRLGSA-N	262.261	1.715	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@@H](O)CC(CO)=CC[C@@H]12	2356413288	VYHNGQAYWSAIMN-HZSPNIEDSA-N	264.321	1.494	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC[C@@](C)(O)[C@@]2(O)C1	2356445240	ZMGBZTXMIOVCQH-PISGWYDKSA-N	268.353	1.956	30	1	CDEF	
CCO/N=C1\CC[C@@H](C)n2c1ncc(C(=O)OCC)c2=O	29254652	AMDFGUYRKTVIOJ-SYHTZJABSA-N	293.323	1.515	30	1	CDEF	
CC1=C[C@H](C)CC(=CCC2CC(=O)NC(=O)C2)C1=O	2356806063	VNNQYZLNEYSKDK-VIFPVBQESA-N	261.321	1.911	30	1	CDEF	
CC(=O)c1ccc(N2C(=O)C[C@@H](CS)C2=O)cc1	1911572607	ZQXQRJUSWXOWBN-JTQLQIEISA-N	263.318	1.699	30	1	CDEF	
CC1=C(O)C(=O)[C@@]23C(=O)[C@]1(O)C(C)(C)[C@@H]2CC[C@H]3C	238732144	DQTCTAZFEKIZCZ-ZWZLLUCSSA-N	264.321	1.774	30	1	CDEF	
C=C[C@@H]1CC(C)(C)[C@@H](O)/C1=C(/CO)[C@H]1COC(=O)C1	238787754	GJTQTWXAJMBHSP-OSURUGQASA-N	266.337	1.431	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)C(=O)C=C(CC)[C@@H](C3=O)[C@@H]12	473136904	UYIYIVJAMXPCGU-APAOZMKASA-N	260.289	1.599	30	1	CDEF	
C#C[C@H]1CCCC[C@H]1OC[n+]1ccn(C)c1CN=O	169713031	JTMFHKALSGSKSO-QWHCGFSZSA-N	262.333	1.745	30	1	CDEF	
CN(C)CCCCCCCCN(O)C(=O)CCC(=O)O	58568337	FKNFFLDUNDBHGD-UHFFFAOYSA-N	288.388	1.971	30	1	CDEF	
O=C1C=C/C(=C(\Cc2cscn2)NO)C(O)=C1	104025968	GWVDSZMDBCQTPD-KTKRTIGZSA-N	250.279	1.499	30	3	CDEF	
CO/N=C(\C#N)C(=O)NCC1=NO[C@@H](c2ccccc2)C1	103194732	HDFPMCMTUXUZRZ-RNEAKCBISA-N	286.291	1.146	30	1	CDEF	
CC(C)O/N=C(\C#N)C(=O)NCC1=NO[C@H](C(C)(C)C)C1	26157438	XTABNRSTTFFDOQ-HWQJWEFDSA-N	294.355	1.598	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C(=O)OC)=CC[C@H]12	2356527864	JXOSBNBCTRYGNH-JXFSHQFZSA-N	292.331	1.915	30	1	CDEF	
CO[C@]12C=C[C@H](CC1)C(C)(C)[C@@H]2OS(C)(=O)=O	31852841	KCSBUXDDPJMVRA-JFGNBEQYSA-N	260.355	1.722	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#N	82061227	QFHMUOZJQAMEOC-ZDUSSCGKSA-N	291.326	1.610	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C=CN(C)[C@@H]1C	587390758	IPTPNGRKYJUWPB-HWPZZCPQSA-N	286.331	1.698	30	1	CDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ncc[nH]c-3n2)C1=O	587038309	GTLNZULESFJDCQ-ZETCQYMHSA-N	289.320	1.097	30	1	CDEF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\Nn1cnc2ccccc21	13126317	ZRGSSZUXLKJKJB-CSKARUKUSA-N	282.259	1.763	30	3	CDEF	
Cc1[nH]c(-c2csc(N=C(N)N)n2)cc1C(=O)N(C)C	27628592	CGXMDUUJLCTGNY-UHFFFAOYSA-N	292.368	1.053	30	1	CDEF	
C[C@@]1([C@H](OC(=O)c2ccc3ccccc3c2)C(N)=O)CO1	26482903	UPNMCKMYDHGICQ-CJNGLKHVSA-N	285.299	1.639	30	1	CDEF	
O=C(C[C@H](Cc1ccccc1)C(=O)O)C[N+](=O)[O-]	101291420	GEQIKNXZXMJCDZ-JTQLQIEISA-N	251.238	1.166	30	1	CDEF	
Cc1cc(C)nc(/N=C(\N)NCCc2ccc(O)cc2)n1	28391561	SZSPQCPAEWUNCX-UHFFFAOYSA-N	285.351	1.578	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@@H](O)C[C@@H]12	2356567066	GFWMTZUEXNGCDX-WHRXGGIHSA-N	264.321	1.733	30	1	CDEF	
C[C@@H]1C(=O)C=C2[C@@]1(C)[C@@H](O)[C@H]1CC(C)(C)C[C@@]21O	2356848731	PHZRVCXTBKNJFU-NHYBKEFLSA-N	250.338	1.680	30	1	CDEF	
Cc1ccc([C@@H](CC(=O)N(C)O)CP(=O)(O)O)cc1	230570987	WSGLUPNSGLKEIM-NSHDSACASA-N	287.252	1.494	30	1	CDEF	in-vitro
COc1cccc(NC(=O)N[C@@H](CC(C)C)C(=O)NO)c1	95587350	OWKQRQRELYLWMT-LBPRGKRZSA-N	295.339	1.737	30	1	CDEF	
CC(C)=C1C[C@H]2[C@@H](CC[C@]2(C)O)C(CO)=CC1=O	95589016	RXDNOEVQPBWPMH-WHOFXGATSA-N	250.338	1.992	30	1	CDEF	
C/C1=C\CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2C[C@H]1O	238744282	ZEZFRBHOAWDOET-BQTAMQGKSA-N	266.337	1.813	30	1	CDEF	
N#CN/C(=N/C[C@@H]1CC[C@H](c2cnc[nH]2)C1)NC1CC1	653905706	ACIIRLLKFPZHTL-MNOVXSKESA-N	272.356	1.472	30	1	CDEF	
CCCC[C@@]1(C)C=C/C(=C2/C(=O)O/C(=C\C(=O)O)C2=O)O1	5723000	NPKYNQPMKHIDCY-COSSIWSVSA-N	292.287	1.870	30	1	CDEF	
C=C1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3[C@H](C)C(C)=C[C@@]132	16955819	CRWVSJINJPKGIZ-UPSWMWPXSA-N	260.289	1.939	30	1	CDEF	
C/C1=C\C(=O)[C@@H](O)[C@@H](CO)[C@@H]2CC(C)(C)[C@H]2CC1	169296917	RCNNSAWFPVOGAA-VTDNXZSSSA-N	252.354	1.927	30	1	CDEF	
C#CCn1c(=O)n(-c2ccc3c(c2)OCO3)c2ncccc21	169316525	YGRQJUGHYVMEEF-UHFFFAOYSA-N	293.282	1.549	30	1	CDEF	
COC(=O)[C@H]1C[C@H]2C(=O)C=C[C@H]1N2Cc1ccccc1	168222678	VMMQYTHXDMPLMX-MJBXVCDLSA-N	271.316	1.558	30	1	CDEF	
CCCCNC(=S)N/N=C1\C(=O)Nc2ccc(C)cc21	6298979	WDDDPGYJWYITHI-UHFFFAOYSA-N	290.392	1.915	30	1	CDEF	
C=CCOC1=C(OC(C)=O)[C@@H]([C@H]2COC(C)(C)O2)OC1=O	1646908	NYGOHPXXZJYJOK-NXEZZACHSA-N	298.291	1.041	30	1	CDEF	
C[C@H]1C[C@@]23O[C@H]4C[C@@](O)(O2)C(C)(C)[C@@](C)(O4)C3=CC1=O	2356434920	JJKCMWNJRYLLKG-WDYLMEIXSA-N	280.320	1.498	30	1	CDEF	
CNC(=O)N[C@H]1c2cc(C#N)ccc2CC(C)(C)[C@H]1O	26975059	NSNFPYFHLSAXQT-STQMWFEESA-N	273.336	1.472	30	1	CDEF	
Cn1c(C(=O)/C=C(\O)C(=O)O)cc2cc3c(cc21)OCO3	103279413	XKLBSCFZEPUFIU-WZUFQYTHSA-N	289.243	1.616	30	1	CDEF	
O/N=C\c1cc[n+](C/C=C/C[n+]2ccccc2)cc1	28872219	OHVGJOAADLIYED-SNAWJCMRSA-O	255.321	1.326	30	1	CDEF	
COc1cc(CO/N=C/[C@H]2CN3CC[C@@H]2C3)on1	26728354	JQBILJSZEQAZCP-UTTFDNRBSA-N	251.286	1.137	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)N[C@@H](CN)C1CCCCC1	40952792	JSBBPBYPNTXUOQ-STQMWFEESA-N	264.373	1.592	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@H](C)[C@]1(O)C=CC(=O)[C@@]21C	146646234	LLQCRTZROWMVOL-OXBIVINXSA-N	262.305	1.390	30	1	CDEF	
Cc1cc(O)n2nc(N3CCCCC3)c(C#N)c2n1	96928792	KKVJMCIAHBCVFO-UHFFFAOYSA-N	257.297	1.605	30	1	CDEF	
O=S(=O)(N[C@H]1CCC[C@@H]1S)c1ccccc1	96270012	IVYZHWRIIPQLOI-QWRGUYRKSA-N	257.380	1.816	30	1	CDEF	
C=C1CC[C@@H]2[C@@H](/C=C(\C)[C@@H](O)C[C@H]1O)OC(=O)[C@@H]2C	238741035	LLPYDSMSNNUQCD-CZPSXHSQSA-N	266.337	1.572	30	1	CDEF	
C/N=C1/NC[C@H](c2cccc(NC(=O)c3ccc[nH]3)c2)N1	473118616	KTSFAZZYJDYSTB-CYBMUJFWSA-N	283.335	1.487	30	1	CDEF	
COc1cc(/C=C/C(=O)[C@@H]2CCOC2=O)ccc1O	299835895	ZLCVUTHOXVLEEY-YWNRKNDBSA-N	262.261	1.546	30	1	CDEF	
CC(C)[C@@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)N(C)C	587199168	YFEMTMCBVZPZTH-JTQLQIEISA-N	269.312	1.355	30	1	CDEF	
C=C(C(=O)OC)[C@H](OC(C)=O)c1ccc(NC(C)=O)cc1	1772618002	VAFOYGQKXXTQOE-AWEZNQCLSA-N	291.303	1.978	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)C(=O)C=C[C@](C)(O)[C@@H]21	1772490952	DZESPMMROLVXTM-FASAMLHVSA-N	262.305	1.390	30	1	CDEF	
C[C@H](CS)C(=O)N(CC(=O)O)c1ccc2c(c1)OCO2	28260329	HHXZAHYQVHHVHW-MRVPVSSYSA-N	297.332	1.399	30	1	CDEF	
CCOC(=O)[C@H](C#N)C1=CC(=O)C(=O)c2ccc(OC)cc21	1611839	WJOMOINXACWEMA-CYBMUJFWSA-N	299.282	1.547	30	1	CDEF	
C[C@@H]1CC(O)=C2C(=O)c3c(O)cccc3O[C@]2(C)[C@H]1O	102024998	FDAUCSBQMOWVJY-JKNGDPHESA-N	276.288	1.939	30	1	CDEF	
CC1=C[C@@H]2C3=C(C)C(=O)O[C@]3(O)C[C@H](C)[C@@H]2CC1=O	2356422817	JJCJJRFUZMOHDO-UBOXLASSSA-N	262.305	1.740	30	1	CDEF	
CC(C)[C@H]1[C@@H]2C(=O)O[C@@H]1C[C@]1(C)[C@@H]2[C@@H]2O[C@@H]2[C@]12CO2	2356868592	XDNCUJZDDZETRU-YFSFMBEBSA-N	264.321	1.376	30	1	CDEF	
CC(C)/C=C1\N=C(Cc2ccccc2)C(=O)N(O)C1=O	38285600	GPQCMRQJXCFYAP-WQLSENKSSA-N	272.304	1.968	30	1	CDEF	
O=C(NC1CCCC1)C1=C/C(=C2/C=CC=CC2=O)ON1	137908602	FYZBGJYPLRGYKK-SDNWHVSQSA-N	272.304	1.413	30	3	CDEF	
C=C1[C@H]2C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@@]2(C)C[C@@H](O)[C@@H]1O	82052104	IHJJQRWGZDGKAE-QTPLKFIXSA-N	264.321	1.182	30	1	CDEF	
C#CC#CC#CC#C/C=C\C=C/[C@@H](O)CCCCC(=O)O	238761165	GOOGOKNSXZDSND-YISFBNJMSA-N	280.323	1.748	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)[C@H](O)[C@H]12	238751488	NNLKMZXSOLUXBB-WBSDRIRZSA-N	264.321	1.492	30	1	CDEF	
C=C1[C@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@@H](O)C[C@H]1O	5534519	PFDGLXOOSQNAKH-CXARIUFVSA-N	266.337	1.262	30	1	CDEF	
Cc1c(CO)c2c(n1C)C(=O)C=C(N1CCCCC1)C2=O	13556151	GOTWTAJRKYXODX-UHFFFAOYSA-N	288.347	1.575	30	1	CDEF	
OCC#Cc1ccc(C#CC=C2SC[C@@H]2O)s1	2356405727	BYXAALCTTUVYFQ-LBPRGKRZSA-N	262.355	1.435	30	1	CDEF	
CSc1nc(C(C)C)nc(OCC(=O)O)c1C#N	26735288	RCNJACINFYKTSR-UHFFFAOYSA-N	267.310	1.657	30	1	CDEF	
CCN1CCN(c2nc3ccc(N)cc3nc2C#N)CC1	26655444	FCTJYSUVYAXWSE-UHFFFAOYSA-N	282.351	1.226	30	1	CDEF	
CCCc1cc(C2=N[C@H](C(=O)NO)CO2)ccc1OC	26851924	UXMZOIGLOZBKNV-NSHDSACASA-N	278.308	1.299	30	1	CDEF	
CC1=CC(=O)C2=C(C1=O)[C@H](O)[C@@H]1[C@@H](CC[C@]1(C)O)C2(C)C	2356675385	TZRVFRBFVXPYHU-MBNJKAGVSA-N	290.359	1.559	30	1	CDEF	
Cn1c(=O)n(Cc2ccccc2)c(=O)c2cc(C#N)cnc21	27714956	BIVMSUKQESISKU-UHFFFAOYSA-N	292.298	1.015	30	1	CDEF	
Clc1cc(CO/N=C2\CN3CCC2CC3)on1	26733887	UBWMVJVJQCGUHW-JLHYYAGUSA-N	255.705	1.926	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C[C@H](O)C[C@@](C)(O)[C@@H]2C1	39126825	ZVJCVPQIEVSWAD-FMKNKJFCSA-N	268.353	1.956	30	1	CDEF	
C=CCCC(=O)O[C@H](C)[C@@H]1CN(C(=O)CCC=C)C1=O	45300089	URZCVJJZSUHTQX-NEPJUHHUSA-N	279.336	1.836	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H]3OC(=O)[C@@H](C)[C@H]3C[C@@]12O	198547195	SBMVCYUMWSRJRE-LXAZIXBXSA-N	266.337	1.406	30	1	CDEF	
C=C[C@@]1(C)C[C@@]2(O)CC(=O)C(O)=C2C[C@H]1C(=C)C(=O)OC	238774777	TXXNMPWFTLQVBV-HNHYXYPQSA-N	292.331	1.834	30	1	CDEF	
C=C1[C@@H]2[C@H](O)OC[C@H]3[C@@H]2[C@@H](C(C)(C)O)CC[C@@]13C	238774716	WJAKIAXJQOXBOM-CUBHAZCTSA-N	252.354	1.941	30	1	CDEF	
CC(C)(C)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NO	653801366	YJGANPWOPWJDHC-NSHDSACASA-N	282.315	1.405	30	1	CDEF	
CC[C@@H](C)C(=O)C1=C(N)[C@@](C)(O)C(=O)C(C)=C1OC	13373665	UYJPMNCMOPWWNM-NXSYQRQQSA-N	267.325	1.069	30	1	CDEF	
C=C(C)[C@]1(O)CC[C@]2(C)[C@H](O)[C@H](O)C[C@H](C)[C@H]2C1	2356324657	SOPONZDWEJCIPZ-ZYIYBEKCSA-N	254.370	1.862	30	1	CDEF	
NC(N)=NC(=O)c1cccc2c1-c1ccccc1C2	103241390	UOYQCEYMPBPRHI-UHFFFAOYSA-N	251.289	1.671	30	1	CDEF	
CC(=O)C=C[C@]12O[C@@H]1C[C@@H]1[C@H](C[C@H]2C)OC(=O)[C@H]1C	2356531112	PNFGMIFHPGOUEO-IQNQXRJMSA-N	264.321	1.877	30	1	CDEF	
Cc1nc(Cn2ncc3c2C(=O)C=CC3=O)cs1	49803805	UWDPTSUPWMHTGG-UHFFFAOYSA-N	259.290	1.632	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)O[C@H](O)[C@@]3(C)C[C@H]12	238733442	PYINVOHSOZSEPB-AIQYGAEMSA-N	282.336	1.194	30	1	CDEF	
C=C1[C@@H](O)C[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2C(=C)[C@@H](O)C[C@@H]12	238761326	GLMKTMOFCGDFFQ-JAOYNGGCSA-N	264.321	1.038	30	1	CDEF	
N#Cc1ccc(CNC(=S)N2CCC[C@H]2C(=O)O)cc1	584904921	JNEKVVJVCJLOEF-LBPRGKRZSA-N	289.360	1.482	30	1	CDEF	in-vitro
O=C1C=CC(=CNNC(=S)Nc2cccnc2)C=C1	13122244	BARDXTGQSLJOOJ-UHFFFAOYSA-N	272.333	1.452	30	3	CDEF	
C=CC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCC1	13648737	XRSXFIGDFPLGOG-MROQNXINSA-N	259.353	1.573	30	1	CDEF	
COC1=CC(=O)[C@]2(OC)Oc3ccc(OC)cc3O[C@H]2C1	169607459	JHCCCGDYBWNZBF-GJZGRUSLSA-N	292.287	1.681	30	1	CDEF	
C[C@H]1C=C2N3CCC=C4C(=O)C[C@H]([C@@H]1O)[C@@]42CCC3	157320603	PTEBXFXCFVNVOZ-PBXWNFIWSA-N	259.349	1.882	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NC2CCCCC2)CN1	28475244	VAKOYBQSJNWTKQ-KKUMJFAQSA-N	290.411	1.154	30	1	CDEF	
O=C1C=C[C@]2(O)CC(=O)N(C(=O)C=Cc3ccccc3)[C@H]2C1	2356434407	QCYNQLVLOBLZFY-YOEHRIQHSA-N	297.310	1.087	30	1	CDEF	
C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@@H]1C(C)(C)C	473247216	BNQOHGCFRQLTNR-BXKDBHETSA-N	269.366	1.499	30	1	CDEF	
COC(=O)C1=C(C)C(=O)[C@H]2[C@@H](C(=O)OC)CCCC[C@@H]12	5757488	PKCLVAQEGIHWKZ-JBLDHEPKSA-N	280.320	1.654	30	1	CDEF	
O=C1C=CC=C/C1=C\NN1CCN(c2ccccn2)CC1	13123056	ZSQJCCUDDXIXQM-BUHFOSPRSA-N	282.347	1.287	30	3	CDEF	
[N-]=[N+]=Nc1cc(Cn2cc[nH]/c2=N\[N+](=O)[O-])cnc1Cl	13474382	NXNRRNHYTKJTMB-UHFFFAOYSA-N	294.662	1.947	30	1	CDEF	
COC(=O)[C@@]1(C)C[C@H]2[C@H](C1)C[C@]1(O)C(=O)C(O)=C(C)[C@@]21C	2356526568	BZEAXBLCXACAHJ-MMNZLYFXSA-N	294.347	1.748	30	1	CDEF	
O=C1C=C[C@@]2(O)CCN(C(=O)C=Cc3ccccc3)[C@H]2C1	2356634497	GIDUMOBEKYKEKW-DOTOQJQBSA-N	283.327	1.561	30	1	CDEF	
O=C(CC(=O)NCc1ccc(C(F)(F)F)cc1)NO	35275497	LGYFPSQFHSAHBQ-UHFFFAOYSA-N	276.214	1.217	30	1	CDEF	
C#CC(=O)N1[C@H](C(=O)OCC)CS[C@@H]1c1ccccc1	84741481	VYDZOJXGXGQPPY-GXTWGEPZSA-N	289.356	1.826	30	1	CDEF	
CCOC(=O)[C@@H]1[C@@H](C)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N	195475753	JEKQTGLFMVGNGE-UGIUPUBSSA-N	286.291	1.125	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O	96929782	RBLYUGWIFLXCPD-CDWXYHGHSA-N	264.321	1.182	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]34CO[C@](C)(C=CC3=CC[C@H]12)O4	238748057	GDXJFEUROGCPHQ-UXOAXIEHSA-N	260.289	1.876	30	1	CDEF	
CC[C@@H](C)C(=O)O[C@@]1(C)C(=O)C(C)=C(OC)C=C1N	14884512	DVFZTCBFGQKSTB-XLKFXECMSA-N	267.325	1.680	30	1	CDEF	
COc1ccccc1/C(O)=C1\C(=O)CN(C(C)C)C1=O	100644169	SPHHXMSWMGBGKF-YPKPFQOOSA-N	275.304	1.784	30	1	CDEF	
O=C1C=CC=C/C1=C1/C=C(c2ccc3c(c2)OCCO3)NN1	100482032	IRRWWFIEDMGQGU-WYMLVPIESA-N	294.310	1.856	30	3	CDEF	
O=C1C=CC=C/C1=C1/C[C@H](C(=O)Nc2cccnc2)ON1	104000669	XZLAOZZMLRAADM-GCZGRYASSA-N	283.287	1.263	30	3	CDEF	
COc1cc(CO/N=C/[C@@H]2CN3CCC2CC3)on1	26717396	LNNSWYBPJULPGV-LLUUXILJSA-N	265.313	1.527	30	1	CDEF	
CC=CC#CC#CC=CC=C[C@H](CCO)OC(C)=O	2356563325	XUKMJXPJQROFGG-MRXNPFEDSA-N	258.317	1.996	30	1	CDEF	
CCOC(=O)c1cn(C)c2c1C(=O)C(C)=C(C)C2=O	28817954	WBOKZROFJPERIB-UHFFFAOYSA-N	261.277	1.917	30	1	CDEF	
C[C@H]1C(=O)O[C@@]23CC4=CCC[C@@H](C)[C@@]4(C)[C@@H](O)[C@@]12O3	2356864708	VYNJYNZDQXAEMK-YPMQNCMRSA-N	264.321	1.772	30	1	CDEF	
CC1=C2C[C@@]3(C)[C@@H](C=CC(=O)[C@@H]3C)C[C@@]2(O)OC1=O	137022581	AUTCBAXZIRBJNE-NBLIUIFLSA-N	262.305	1.740	30	1	CDEF	
C=CCNC(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N	82064643	PVVYWRIDERAKFO-ZDUSSCGKSA-N	292.383	1.450	30	1	CDEF	
COc1nccc2nc(-c3cnc(C#N)s3)[nH]c12	587021907	MIBZQHBWTLWOAF-UHFFFAOYSA-N	257.278	1.962	30	1	CDEF	
CC1=CC(=O)/C(=C/NNc2ccc(C)cc2)C(=O)O1	15974437	RUMGBMQWYKHSNI-WQLSENKSSA-N	258.277	1.825	30	3	CDEF	
C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C[C@@H]1O	203122951	KQCHEWVHXSAJIA-HDKZTGPHSA-N	264.321	1.492	30	1	CDEF	
CCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccccc1	13546035	TUUMURVUDGZZQZ-LBPRGKRZSA-N	285.365	1.915	30	1	CDEF	in-vivo
CC1=C(OCCCN2CCOCC2)[C@@H](C)SC1=O	28343136	ILZQGTBWJUOGDK-LLVKDONJSA-N	271.382	1.661	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC[C@H](C)[C@]3(O)CCC(=O)[C@]3(C)[C@H]12	2356651807	COWZJYCLLDWCRR-NBFMFIKLSA-N	264.321	1.614	30	1	CDEF	
CCCCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	36351312	GBIFJVNCSQWCOB-NPJQDHAYSA-N	287.444	1.818	30	1	CDEF	
O=C1C(N2CC2)=CC(=O)c2c1nc1n2CCCCC1	49783933	KQMWQLFDSFDFRN-UHFFFAOYSA-N	257.293	1.188	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)C(=O)[C@@H]4O[C@@H]43)C[C@H]12	238769498	OPXJESSFBDDJAJ-PXAVOJGESA-N	260.289	1.551	30	1	CDEF	
CN1CCc2cn(C)nc2[C@@]1(C)C(C)(C)[C@H](C#N)C(=O)O	963953531	APCWXXSLYMPPDR-ABAIWWIYSA-N	290.367	1.374	30	1	CDEF	
COC(C[C@@H]1O[C@@H]1C(=O)[C@H](C)OCc1ccccc1)OC	12477845	ZOBBKJUVSAWLEA-RBOXIYTFSA-N	294.347	1.937	30	3	CDEF	
CN(c1ncnc2[nH]ccc12)[C@@H]1CCCN(C(=O)CC#N)C1	1857769647	WLJYZESSERGUDH-LLVKDONJSA-N	298.350	1.299	30	1	CDEF	
CC(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	3781988	QFZMWCMMDSCJDS-OLZOCXBDSA-N	260.293	1.267	30	1	CDEF	
CO[C@H]1CC(=O)C[C@@H]2Oc3ccccc3C(=O)[C@]12C#N	28094721	WDFQLDOBLBWHRD-KCQAQPDRSA-N	271.272	1.518	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@]34C[C@@H](O[C@H]4O)[C@@H]12	2356688854	OURDJVKQQOPENX-JVHLPBCQSA-N	278.304	1.069	30	1	CDEF	
CC(C)=C1NC(=O)C(C(=O)C=CC[C@H](C)O)=C1O	2356754892	QQBDEWVAWPVHJR-QMMMGPOBSA-N	251.282	1.118	30	1	CDEF	
CC1=C2C[C@@H]3[C@](C)(C=CC(=O)[C@@]34CO4)C[C@@H]2OC1=O	2356821649	GDFMBPQUPSDMLT-RBDSIQFVSA-N	260.289	1.553	30	1	CDEF	
N#Cc1cc(-c2nc3cccc(C(N)=O)c3[nH]2)ccc1N	587248567	BHRYJPWYHMDIKX-UHFFFAOYSA-N	277.287	1.783	30	1	CDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cccnc3[nH]2)C1=O	587038215	FAODXUSMMGOPFX-VIFPVBQESA-N	288.332	1.750	30	1	CDEF	
C=CCSC1=CC(=O)C(NCCCCO)=CC1=O	1857761098	DEFYYWJHBBGAJQ-UHFFFAOYSA-N	267.350	1.187	30	1	CDEF	
N#C[C@H](C(N)=O)[C@@H](SCCO)c1ccccc1	1772636994	PIOJCBVDGOYGKV-QWRGUYRKSA-N	250.323	1.078	30	1	CDEF	
Cc1cc(N/N=C2\C(=O)Oc3ccccc3C2=O)no1	169337387	IAROGUXKUJZHRV-PTNGSMBKSA-N	271.232	1.553	30	1	CDEF	
O=C1[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1N=C1CCCCC1	169342846	JCNDJRBSMNGKTD-IWDIQUIJSA-N	260.293	1.245	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@H](O)[C@H]12	2356374752	FAIKGOKPMORPNZ-ZUHUBNFXSA-N	294.347	1.095	30	1	CDEF	
C=CCN1[C@@H]2CN(S(C)(=O)=O)C[C@H]1[C@@H]2c1ccccc1	100084579	QDDYDBWZXPWUCB-QDMKHBRRSA-N	292.404	1.284	30	1	CDEF	
COc1ccc2c(c1)C[C@H](C(=O)O)N2C(=O)[C@@H](C)CS	28259795	AGQFANADMDZKAK-QPUJVOFHSA-N	295.360	1.603	30	1	CDEF	
CC#CC#CC#CC#CC=C[C@H](O)COC(=O)C(C)C	2356666479	AIGTUEJVDCWWHS-INIZCTEOSA-N	268.312	1.136	30	1	CDEF	
Cc1cc(C)cc(C(=O)NOCCCCC(=O)NO)c1	1911581834	IOASXSSMHGWLRP-UHFFFAOYSA-N	280.324	1.641	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CO[C@@H](O)[C@@]3(C)C[C@H]12	238732438	MJFZQEIPHOGQFM-HGIRQSAYSA-N	264.321	1.999	30	1	CDEF	
Cc1ccc(C(=O)/C=C\c2nc3c(O)nc(O)nc3[nH]2)cc1	587965695	OYBKTZPQVBVVGI-SREVYHEPSA-N	296.286	1.969	30	1	CDEF	
C#CC[C@H](C(C)=O)[C@]1(C)c2c(cnn2C)CCN1C	963953599	BJYPWBYKLGGBCI-UKRRQHHQSA-N	259.353	1.352	30	1	CDEF	
C=CCOC(=O)C[C@@]1(C)NCCc2c(C)ccnc21	963071846	LNDDSYISKFIYJI-OAHLLOKOSA-N	260.337	1.870	30	1	CDEF	
C(=N\n1cnnc1)\c1ccc(N2CCOCC2)s1	3230259	DFOLIZKNAOSKGK-AUWJEWJLSA-N	263.326	1.058	30	1	CDEF	
CC=CC=C[C@@H]1CC2=C[C@@H](O)[C@](C)(O)C(=O)C2=CO1	2356429166	MQQXGFIISQUUJF-KYOSRNDESA-N	262.305	1.413	30	1	CDEF	
N=C(CC1CC(=O)NC(=O)C1)C1=C(O)CCCC1=O	4167170	SLVGXKOGRVSWMD-UHFFFAOYSA-N	264.281	1.014	30	1	CDEF	
C[C@@H]1CCC[C@H](O)C=CC=CC(=O)CCC(=O)O1	2356447280	YZNVCTMDYKESIP-VXGBXAGGSA-N	252.310	1.925	30	1	CDEF	
O=C1C=CC=C/C1=C1/C[C@H](C(=O)N2CCCCC2)ON1	103872360	OEYQPTAGFSSAOW-GCZGRYASSA-N	274.320	1.242	30	3	CDEF	
COCCN1C(=O)[C@@H](CC(=O)NO)Sc2ccccc21	29244219	OFOKZPXQVSKVGW-LLVKDONJSA-N	296.348	1.036	30	1	CDEF	
C/C(O)=C/c1cc2c(c(O)/c1=C\O)C(=O)C=C(O)C=2	105573704	PEOSHZONAFILKG-MXVJNTLTSA-N	260.245	1.026	30	1	CDEF	
CCOC(=O)C(=O)Nc1cc(N(C)C)ccc1C#N	27848739	XBROBAOMOVHXAH-UHFFFAOYSA-N	261.281	1.126	30	1	CDEF	
C=C1CC[C@@H]2[C@](C)(C[C@@H]1O)C[C@H](O)[C@@]2(O)C(C)C	2356833975	KKQBLXNGYLDSPH-XPABHHOTSA-N	254.370	1.862	30	1	CDEF	
COC(=O)/N=C1/NC[C@@H](c2cccc(Cl)c2)N1	27712931	LUPZGMPBLXFXEZ-VIFPVBQESA-N	253.689	1.696	30	1	CDEF	
C[C@@H]1C[C@@H](O)C=C2C(=O)[C@H]3O[C@H]3[C@@H](C(C)(C)O)[C@]21C	70455014	NFAIEEHBPOJNKN-IPRJDCTKSA-N	266.337	1.057	30	1	CDEF	biogenic,in-vitro
CC1(C)C[C@]1(C#N)NC(=O)[C@@H](N)Cc1cccs1	49112346	STGNLSGQGNWRDX-GXFFZTMASA-N	263.366	1.426	30	1	CDEF	
COC(=O)[C@H](C)NC(=O)CCC(=O)/C=C/c1cccnc1	96905802	PCKOKXMQSLBJBY-QRGHLMKCSA-N	290.319	1.122	30	1	CDEF	
C=CCC1=C[C@@]2(O)C[C@H](C(C)(C)O)O[C@@]2(OC)CC1=O	141278682	YSMFIVZRODHGNY-YUELXQCFSA-N	282.336	1.095	30	1	CDEF	
O=[N+]([O-])c1cccc2c(C#CCCO)cc(O)nc12	299857462	CYCOWWRKZZSACP-UHFFFAOYSA-N	258.233	1.583	30	1	CDEF	
N#Cc1nc(Cl)cc2nc(C[C@@H]3COCCO3)[nH]c12	586909004	DGTZRGRIJVSKEK-SSDOTTSWSA-N	278.699	1.441	30	1	CDEF	
C=C(COC(C)=O)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1O	13305817	JWOFLZQIQQWHRY-LSDHHAIUSA-N	276.288	1.803	30	1	CDEF	endogenous,in-man
CC(=O)c1ccc(NC(=O)[C@H](C#N)C(=O)C2CC2)cc1	169714977	ICGVAJSZFZOTQP-CYBMUJFWSA-N	270.288	1.947	30	1	CDEF	
CC1=CC(=O)C(=C(C)C)C[C@H](O)[C@](C)(O)CC[C@H]1O	2356411891	AGMVUQMPIYDZOG-VHDGCEQUSA-N	268.353	1.495	30	1	CDEF	
CC#CC[C@@]1(C(=O)OC)C(=O)NC[C@H]1c1ccccc1	8860389	VDWAGNJFVLEVLC-BBRMVZONSA-N	271.316	1.473	30	1	CDEF	
O=C(CCCCC[C@H](O)C(=O)Nc1ccccc1)NO	28956671	ZJKUBOBFXFZYHR-LBPRGKRZSA-N	280.324	1.442	30	1	CDEF	in-vivo
C=C1C(=O)O[C@@H]2C(C)=C[C@H](OC(C)=O)C[C@]3(C)O[C@@H]3C[C@@H]12	2356643652	ANQMUIJXUXKAPB-JAAXMTQOSA-N	292.331	1.914	30	1	CDEF	
O=C(CCC1=CCN(Cc2ccccc2)C1=O)NO	34486144	VQSHMXXQPVNIQO-UHFFFAOYSA-N	260.293	1.241	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C/C(C)=C/CC[C@@]1(C)O[C@H]21	43510955	DAIIXEWQEXVGNA-GGLPOPBBSA-N	264.321	1.733	30	1	CDEF	biogenic
CC(C)C[C@H](NC1=NC(=O)c2ccccc21)C(=O)NCC#N	82065562	WXKFQTNTTVOHLT-ZDUSSCGKSA-N	298.346	1.231	30	1	CDEF	
CC(C)n1nc(C#Cc2cccc(N)c2)c2c(N)ncnc21	84729788	XYHJHIRTHHPPSJ-UHFFFAOYSA-N	292.346	1.971	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@@H]1C[C@H](C)[C@@]3(CC[C@@]4(C)O[C@]243)O1	238773692	WWMKGNAOKOGFLP-OJWZZNGRSA-N	262.305	1.583	30	1	CDEF	
COCOc1ccc(/C=N/NC(N)=S)c2ccccc12	1772614743	MMUJYABFCRSPER-LZYBPNLTSA-N	289.360	1.990	30	1	CDEF	
C=C(COC(C)=O)[C@@H]1Oc2ccc(C(C)=O)cc2[C@@H]1O	13305809	JWOFLZQIQQWHRY-GJZGRUSLSA-N	276.288	1.803	30	1	CDEF	endogenous,in-man
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1ccncc1)C2	13474730	LZRALQXOSKTRCJ-VSQRLNRTSA-N	294.362	1.493	30	1	CDEF	
O=C(/C=C/c1ccc(CNC(=O)c2ccccn2)cc1)NO	13531623	YRRNJCQYPSWGAZ-CMDGGOBGSA-N	297.314	1.530	30	1	CDEF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccco1)C(=O)NCC#N	13676560	KOHGUGSNPBPKFR-NSHDSACASA-N	293.323	1.355	30	1	CDEF	
CC(=O)NC1=C/C(=N\c2ccc(N(C)C)cc2)C=CC1=O	105012759	LZFVZSSTYAVFGQ-AQTBWJFISA-N	283.331	1.984	30	1	CDEF	
N#Cc1ccc(-c2ccc(C(=O)NCC(=O)O)nc2)cc1	40576855	YEEPNCYSNNPAQU-UHFFFAOYSA-N	281.271	1.435	30	1	CDEF	
CN1[C@H]2CC(OC(=O)c3c[nH]c4ccccc34)C[C@H]1[C@H]1O[C@@H]21	135926344	NVYPANNIKFKQTB-MMINKSOPSA-N	298.342	1.937	30	1	CDEF	
C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@H]1[C@@H](C)CCC	473249654	XQOKDPZKQJYKMM-LOWVWBTDSA-N	283.393	1.889	30	1	CDEF	
C#CCCCO[C@@H]1Cc2cc3c(O)nc(O)nc3nc21	587560469	CABLMZXEFVZHFZ-SNVBAGLBSA-N	271.276	1.463	30	1	CDEF	
C=C(C(C)=O)[C@H](C)CO[C@@H]1OC[C@H](C(C)=O)[C@@H]1C	2356501574	GHCKVZSVLOKTII-DURYJLSESA-N	254.326	1.982	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@H]1CC(=O)C(=O)[C@@]12C	2356663700	RCOALPWBATXWSR-AYJXVFGHSA-N	262.305	1.679	30	1	CDEF	
CCOC(=O)C1=C(N[C@@H]2C[C@H]2c2ccccc2)OCC1=O	29555588	IPBVXNACNULKOS-NWDGAFQWSA-N	287.315	1.506	30	1	CDEF	
O=C(CCCCn1cc(-c2ccccc2)nn1)NO	40915785	ZTCDJRLFCRTGMO-UHFFFAOYSA-N	260.297	1.621	30	1	CDEF	
C#C[C@H]1C=C[C@@H](Oc2ccc(OC)cc2)[C@@H](CO)O1	72105132	YQWRMVPHAIGTHC-NILFDRSVSA-N	260.289	1.392	30	1	CDEF	
CCC#CCOc1nc2oc(=O)cc(CC)c2c(=O)[nH]1	82157829	NRGUMJQDUUVHIQ-UHFFFAOYSA-N	274.276	1.231	30	1	CDEF	
CCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1CO	89456082	FAUJNJKIHJSYDO-TUVASFSCSA-N	273.417	1.429	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@@H]2C	238743790	LWHRXFOPIDTJSG-NUJMLJBLSA-N	266.337	1.118	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC[C@@](C)(O)[C@@H]21	257477983	LVABKRFKENTQBT-OYFKMHTJSA-N	266.337	1.406	30	1	CDEF	endogenous,in-man
c1coc([C@@H]2CN/C(=N/c3ccc4c(c3)OCO4)N2)c1	169330735	KWQRRBCQDWVDEU-JTQLQIEISA-N	271.276	1.930	30	1	CDEF	
Cn1cnc(C#N)c1/N=C/c1c(O)cc(O)cc1O	169350304	AYNOIPHBXGKSNG-LHHJGKSTSA-N	258.237	1.159	30	1	CDEF	
C[C@@H](/N=C(\NC#N)Nc1ccc(N)nc1)C(C)(C)C	13600706	PGSJWOXCTWEYIM-SECBINFHSA-N	260.345	1.937	30	1	CDEF	
C[C@@H]1C[C@H](O)C[C@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]312	2356384255	MZTXXUYQONWXTD-SICLCCMUSA-N	278.304	1.812	30	1	CDEF	
C[C@@H]1C(=O)CC[C@H](C)[C@]2(O)C=C(C(C)(C)O)C(=O)[C@H]12	2356399484	WTUUXOKSFWSVCT-AFDVHOCJSA-N	266.337	1.249	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@H](O)C[C@@H](C)[C@]2(O)C1	2356421939	ZPZGGVVOEUMVOB-BXLXJSPXSA-N	254.370	1.862	30	1	CDEF	
C=C(C)[C@]1(O)O[C@@H]2[C@H](C[C@H](O)[C@@H]3O[C@@]32CC=C(C)C)C1=O	2356616556	XPXSAYHDFXLORU-UUAFKZMDSA-N	294.347	1.094	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](C[C@@H]12)C(C)=C[C@@H](O)[C@@H]3O	238747409	JOCVTPCEWQNAQR-MRWSCNBVSA-N	264.321	1.182	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC/C(C)=C/[C@H](O)[C@H]12	238768366	JFEQIIBBPGVNOG-FLUIWTDUSA-N	266.337	1.574	30	1	CDEF	
C#CCOCC/C=C/C(=O)c1c(OC)cc(=O)oc1C	1857551914	WMPFZJIHERYNJA-FNORWQNLSA-N	276.288	1.736	30	1	CDEF	
CCN1CCN(C2=N/C(=C3\C=CC=CC3=O)NC(C)=C2)CC1	13122787	IBRLPGAEOZUGEF-SAPNQHFASA-N	298.390	1.436	30	3	CDEF	
CCCN1Cc2cccc3c2n(c(=O)n3CC#N)C[C@@H]1C	6380300	FAOJYYOIQSZWMA-LBPRGKRZSA-N	284.363	1.941	30	1	CDEF	
O=C(O)[C@@H]1c2ccccc2CN1C(=O)CCS	29566819	ZHNQDNJEWOPPRT-NSHDSACASA-N	251.307	1.474	30	1	CDEF	
COc1ccc2[nH]cc(C(=O)/C=C(\O)c3nnn[nH]3)c2c1	101622059	LJUVTVCOTHLWEF-XGICHPGQSA-N	285.263	1.471	30	1	CDEF	
Cc1ccc2oc(=O)c(C[C@@H](C)C(=O)NO)cc2c1	28979003	HNNDIXHHVAZLIV-SECBINFHSA-N	261.277	1.785	30	1	CDEF	
Cc1ccc2c(c1)C[C@@H](C(=O)O)N2C(=O)[C@@H](C)CS	28261966	AZTDTNDNDGEVEX-CABZTGNLSA-N	279.361	1.903	30	1	CDEF	
CCOC(=O)C(=O)Nc1cccc(Br)c1C#N	27848936	ZDMFPSWWPXMUMT-UHFFFAOYSA-N	297.108	1.822	30	1	CDEF	
COc1cc([C@H]2O[C@H]2CO)ccc1OC(=O)C(C)C	2356533826	ANYWMXKIXPPVQG-QWHCGFSZSA-N	266.293	1.689	30	1	CDEF	
C[C@@H]1[C@H](O)C=C(Cl)C2=CC(=O)[C@]3(C[C@@]21C)O[C@]3(C)CO	2356578560	WERSVGPUGLNWBF-GNWSSZPXSA-N	298.766	1.545	30	1	CDEF	
C=C1C(=O)OC[C@@H]1C[C@@H]1O[C@]1(C)C[C@H]1C[C@H](C)C(=O)O1	2356784209	NPCAFXIZNMRXDO-WHBBUDTDSA-N	280.320	1.605	30	1	CDEF	
C#CCN1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O	73195871	KNTIJZPTMZSEQT-AWEZNQCLSA-N	254.289	1.612	30	1	CDEF	
C/C(NN1CCN(c2ccccn2)CC1)=C1/C=CC=CC1=O	135766729	KVGIKDKIXDBKNT-CCEZHUSRSA-N	296.374	1.677	30	3	CDEF	
Cc1nn(-c2ccccc2[N+](=O)[O-])c2c1NOC(=O)N2	87722880	BIAMKIUJZVGGGX-UHFFFAOYSA-N	275.224	1.978	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@]12O	238781247	CJLHTKGWEUGORV-CLMGUBIUSA-N	266.337	1.406	30	1	CDEF	
CC#CC#C/C=C1/O[C@]2(CCCCO2)[C@H](O)[C@@H]1OC(C)=O	238781674	GSEJYTXIPBKHKH-BFLXNZELSA-N	290.315	1.117	30	1	CDEF	
COc1cc(-c2ccccn2)nc(/C=N/O)c1[S@@](C)=O	7602	PSADOHLLXYEDFL-FWAYRLMKSA-N	291.332	1.698	30	1	CDEF	
O=C1C=C(N2CCCC2)C(=O)c2c(O)ccc(O)c21	1638751	IZZJLVGJAPZDGZ-UHFFFAOYSA-N	259.261	1.457	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)[C@H](O)C(=C)[C@@H]3C[C@H]12	29133979	IHJJQRWGZDGKAE-AOWZIMASSA-N	264.321	1.182	30	1	CDEF	
CC(N[C@@H]1CSC[C@@H]1O)=C1C(=O)C[C@@H]2[C@@H]1C2(C)C	2356581904	PQVBWGZQKVVXDJ-PLKZCJTGSA-N	267.394	1.571	30	1	CDEF	
C=C1C[C@H](NCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O	44005386	QRDFEMRIALCKEO-YJNKXOJESA-N	271.401	1.348	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13[C@@H](O)C=C(C)[C@H]23	238772325	YOGVLSGDLKMBNE-UVGOUCATSA-N	262.305	1.343	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@@H](C)[C@@H]1C(=O)C=C(CO)[C@@H]12	238772456	CELTXMYQSVBGOH-FCQQXTCLSA-N	264.321	1.328	30	1	CDEF	
CC(C)[C@H](C#N)NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2C(=O)N1	618015475	FBBVEOTVBAKNOK-VOAKCMCISA-N	277.368	1.346	30	1	CDEF	
CC(C)(C)[C@H](N)c1nc2nc(C#N)c(C#N)nc2[nH]1	587258650	HWKRGHBSTSFDNO-MRVPVSSYSA-N	255.285	1.142	30	1	CDEF	
COC1=CC(=O)C[C@]2(CCc3ccccc3O2)C1=O	13375723	ZYXVNXXRKJOSNN-OAHLLOKOSA-N	258.273	1.823	30	1	CDEF	
O=C1C(NCCF)=C(Cl)C(=O)c2ncccc21	1638749	VHFIMKUFLLZCDS-UHFFFAOYSA-N	254.648	1.470	30	1	CDEF	
C#C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1	1640719	LBPIXGJWUMHEPZ-RDJZCZTQSA-N	285.343	1.145	30	1	CDEF	
O=C1C=CC2(C=C1)O[C@H]2[C@@H]1Oc2cc(O)ccc2C1=O	100192275	TYTGARXNZIJWFO-KGLIPLIRSA-N	270.240	1.169	30	1	CDEF	in-vitro
CCOC(=O)C1=C(Nc2ccc3c(c2)CCC3)OCC1=O	101701014	QPYNSAKOTACFCV-UHFFFAOYSA-N	287.315	1.961	30	1	CDEF	
CC(C=C[C@@]1(O)C(C)(C)CC(=O)C[C@@]12CO2)=CC(=O)O	2356430386	JZYORAMDOXNBOR-HUUCEWRRSA-N	280.320	1.463	30	1	CDEF	
O=C(CCCCCn1cc(-c2ccncc2)nn1)NO	40407803	KPLBKCMGJNBZQX-UHFFFAOYSA-N	275.312	1.406	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@](C)(C(=O)CC(=O)CC)C(=O)C[C@@H]12	473136364	QIEUQKALAWSPLL-ZIBATOQPSA-N	278.304	1.392	30	1	CDEF	
CC1=C2C[C@H]3[C@@H](C[C@]2(C)[C@@H](O)CC1=O)OC(=O)[C@@H]3C	1857566279	COIRNPAUKDQXLQ-TVHNYLNZSA-N	264.321	1.614	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)[C@@H]2[C@](C)(O)CC[C@H]1O	15057755	LVABKRFKENTQBT-RWBGOSSDSA-N	266.337	1.406	30	1	CDEF	endogenous,in-man
C/C(=N\NC(=S)NC[C@@H](C)N(C)C)c1ccccn1	169320572	XSXYNCFGROUSPL-ILJRITOVSA-N	279.413	1.220	30	1	CDEF	
O=C1/C(=C/c2ccc(CO)o2)Oc2cc(O)cc(O)c21	169340042	MHAIPJJDTKFAPN-XGICHPGQSA-N	274.228	1.799	30	1	CDEF	
C#C[C@H]1CCCC[C@@H]1OC[n+]1ccn(C)c1CN=O	169713029	JTMFHKALSGSKSO-STQMWFEESA-N	262.333	1.745	30	1	CDEF	
C[C@H]1CC=CC(=O)c2c(O)cc(O)cc2CC(=O)O1	253667970	UCKXWYAPJJITRZ-QMMMGPOBSA-N	262.261	1.715	30	1	CDEF	
N#Cc1ccc(S(=O)(=O)c2cccc(N)c2C#N)cc1	5932906	VHBGOQLPTUPNAB-UHFFFAOYSA-N	283.312	1.845	30	1	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)C(=C[C@H](O)C[C@H]2C)C[C@H]1O	2356327553	DAVVJPQMLBOZPK-LFHLZQBKSA-N	252.354	1.639	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@](C)(O)C([C@@H](C)CCCO)=C[C@@H]12	2356444519	YIVYUJIDBUSQBF-GVAXYQGFSA-N	266.337	1.574	30	1	CDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@H]2C=C(C)CCC1=O	2356389434	VESUKDMAKCGNIQ-MELADBBJSA-N	262.305	1.701	30	1	CDEF	
CCCNC(=O)C1(C#N)SCC(N(C)C)CS1	103191953	KMLPKYLGVVEYQS-UHFFFAOYSA-N	273.427	1.143	30	1	CDEF	
COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@H]2O[C@]21C	105475165	OTFLUBRPYSLVCB-GUTXKFCHSA-N	288.255	1.557	30	1	CDEF	
Cc1cc[n+](C/C=C/C[n+]2ccc(/C=N\O)cc2)cc1	28872249	XUQUROSJTDNOMQ-NSCUHMNNSA-O	269.348	1.635	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)CC[C@@]3(CO)CC[C@H]12	2356570316	DLHNHFIJGPTSHL-RIEGTJTDSA-N	262.305	1.536	30	1	CDEF	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@H]21	195357282	HQTCRHINASMQOA-QEHJDLSMSA-N	264.277	1.239	30	1	CDEF	
COC1=C(OC)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)C1=O	587402459	DCPALLWBJCZHRF-OAHLLOKOSA-N	289.287	1.368	30	1	CDEF	
O=C[C@H](c1ccncc1)[C@H]1NCCc2c(C(=O)O)cccc21	963131822	OPUIIGBFHITTGP-CVEARBPZSA-N	296.326	1.949	30	1	CDEF	
COc1ccc([C@H]2[C@@H](C#N)[C@@H](C#N)N3CCCN23)cc1	19172054	KRVXHTQCDABARS-ZNMIVQPWSA-N	268.320	1.705	30	1	CDEF	
C=C(C)[C@@H]1CC[C@H](C)[C@@]2(O)[C@@H]1C=C(C)[C@H](O)[C@H]2O	2356323067	HDMGZVUWLBSYIE-XDSHMYFISA-N	252.354	1.638	30	1	CDEF	
CCC(=O)N1/C(=N/C#N)N[C@@]2(C)C[C@H]1c1ccccc1O2	103218026	VHUUVVHJMMGNDB-XHDPSFHLSA-N	284.319	1.905	30	1	CDEF	
C=CCOc1ccccc1C(=O)OC[C@@H](O)CNC(C)C	25970470	GFNHPWSZFRJUOF-ZDUSSCGKSA-N	293.363	1.767	30	1	CDEF	
C=C(C)[C@H](O)COc1ccc(CC(=O)OC)cc1	2356717385	PYYHOQKLLMMOGK-CYBMUJFWSA-N	250.294	1.718	30	1	CDEF	
COc1cc(O)cc(C2=C(C)C[C@@H](O)C2=O)c1C(=O)O	2356754591	CAUTXTMUXHZOAX-SECBINFHSA-N	278.260	1.206	30	1	CDEF	
C[C@@H]1C(=O)C2=C(C=C3CC(C)(C)C[C@H]31)C(=O)O[C@@H]2O	2356755466	NSHDJZUTLGURRX-BNOYYICYSA-N	262.305	1.740	30	1	CDEF	
CN1[C@H]2C[C@H](O)[C@@H]1CC1=C2O[C@H](c2ccccc2)CC1=O	85898624	XHMPBHLVMQWJLB-SDADXPQNSA-N	285.343	1.809	30	1	CDEF	
C#CC[C@H](C(C)=O)[C@@]1(C)c2c(cnn2C)CCN1C	963953598	BJYPWBYKLGGBCI-HIFRSBDPSA-N	259.353	1.352	30	1	CDEF	
CC[C@@H](C)NC1=CC(=O)c2c(O)ccc(O)c2C1=O	1857645029	XLUFNKVQKJRVNZ-SSDOTTSWSA-N	261.277	1.749	30	1	CDEF	
C#CCNCCc1cccc(OC(=O)N(C)CC)c1	13492329	OONWVXGETLDJLU-UHFFFAOYSA-N	260.337	1.902	30	1	CDEF	
Cn1c(CC(=O)NO)ccc1C(=O)c1ccccc1	13559537	RIHOQSBOUWQCDO-UHFFFAOYSA-N	258.277	1.304	30	1	CDEF	
CC1(Nc2ncc(C(=O)NO)cn2)CCCCC1	166680748	DTIKJDJSQSWQJX-UHFFFAOYSA-N	250.302	1.730	30	1	CDEF	
COCC/N=C1\C=C(O)c2c(c(CO)c(C)n2C)C1=O	101322692	LDIUORYWGYKTIZ-XNTDXEJSSA-N	278.308	1.008	30	1	CDEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]1CC1=C(C)[C@H](O)OC1=O	2356436563	QJXNUAMCHIIBHU-ZGFBFQLVSA-N	266.337	1.922	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)[C@H](O)CCC(=C)[C@@H]21	40846033	SDBHSYNLYKOZEJ-WJLGXSQGSA-N	264.321	1.182	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@@]3(CO)O[C@H]3C[C@@H]12	238788204	YRFJFVZZYRWHRF-MNQBEEPXSA-N	252.354	1.880	30	1	CDEF	
N#Cc1ncc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)s1	587022015	UOWISKBUKMJQTK-UHFFFAOYSA-N	277.700	1.366	30	1	CDEF	
C#CCNC(=O)[C@H]1Cc2nc3cccc4c3c(c21)CC4	587213173	OYJQGRYFMYQMGA-LBPRGKRZSA-N	262.312	1.723	30	1	CDEF	
C/C(=N/NS(=O)(=O)c1ccccc1)c1cccc[n+]1[O-]	5892492	YTGXBYYEGSUPKD-KAMYIIQDSA-N	291.332	1.023	30	1	CDEF	
C[C@H]1[C@H](O)CCC2=CC(=O)[C@]3([C@@]4(C)CO4)O[C@@H]3[C@@]21C	6066839	HKPKDBKOAYLOQF-OCZRQZLOSA-N	264.321	1.219	30	1	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CO)[C@H]2C(=C)[C@H](O)C[C@H]12	103277693	LVEDRXPCZZIZMQ-IIEFLBBWSA-N	264.321	1.040	30	1	CDEF	
CC(C)N(C(=O)C12[C@H]3C4[C@H]1[C@@H]1C4(C#N)[C@@H]3C12C#N)C(C)C	102956378	JKMMPESTJKFHEJ-VEMUVKGNSA-N	281.359	1.787	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(C)C[C@H](O)[C@H](O)[C@]3(C)C[C@H]12	2356488792	ACJYQFXQBFHCQK-YRTHEQNQSA-N	280.364	1.652	30	1	CDEF	
O=C1C=CC(O)(c2cc(=O)c3ccccc3o2)C=C1	28710337	LPFCDUBIZJHXMQ-UHFFFAOYSA-N	254.241	1.676	30	1	CDEF	
CC1=C2C(=O)C[C@@H](C)[C@@H]3C[C@@H]4O[C@@]4(C)[C@@H](OC1=O)[C@@H]23	238731465	QQAVMPULQLQIEJ-PYTFTVEGSA-N	262.305	1.631	30	1	CDEF	
O=C1Cn2c(cc3cc(Cl)ccc32)C(=O)N1O	653882346	LPKKARULOOYORW-UHFFFAOYSA-N	250.641	1.666	30	1	CDEF	
O=C(CCCCCONC(=O)c1ccco1)NO	169353995	RGTARJDBDFHXOZ-UHFFFAOYSA-N	256.258	1.007	30	1	CDEF	
C=C/C=C(/COC(C)=O)C1=C[C@H](OC(C)=O)CCC1=O	166165459	KQEHSHCEWPDFOL-QWGHSUKYSA-N	278.304	1.883	30	1	CDEF	
CC(=O)C1=C(O)CN([C@@H]2OCCc3ccccc32)C1=O	101169352	SRUOHRKXCIVFAK-OAHLLOKOSA-N	273.288	1.501	30	1	CDEF	
CN(C)C(=O)/C(=N\C#N)N(C)Cc1ccc(Cl)nc1	103190412	HMSZPFJXPIEETJ-LFIBNONCSA-N	279.731	1.135	30	1	CDEF	
C[C@H]1CC(=CCC2CC(=O)NC(=O)C2)C(=O)[C@H](C)C1	2356761132	KWDFWSRTWRWCPS-NXEZZACHSA-N	263.337	1.991	30	1	CDEF	
C=C1CC[C@H]2O[C@@]2(C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1O	238759424	CDCBAZFKYUWUJE-KDBYPZKRSA-N	264.321	1.733	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	238734950	AEWOONBLAKEKSC-ISCIKXKRSA-N	264.321	1.038	30	1	CDEF	biogenic
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](O)[C@@H]12)C[C@H]1O[C@@]31C	523041449	CUEXORQHTMDQIA-CSWWBCRBSA-N	262.305	1.343	30	1	CDEF	biogenic
C=CCN([C@@H](C(=O)OC)C(C)C)S(=O)(=O)C=C	13829977	UIYUJPYNESYCRE-SNVBAGLBSA-N	261.343	1.145	30	1	CDEF	
C#C[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1	1640721	LBPIXGJWUMHEPZ-WBVHZDCISA-N	285.343	1.145	30	1	CDEF	
C=CCCOC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	58538476	MVXLWYPLSSPSCK-OAHLLOKOSA-N	290.363	1.400	30	1	CDEF	
N#Cc1ccccc1S(=O)(=O)n1c(N)nc2ccccc21	66114109	YBJPSLVVUZBLQS-UHFFFAOYSA-N	298.327	1.727	30	1	CDEF	
COc1ccc(OC)c(N/C(C)=C2\C(=O)COC2=O)c1	104030869	MNAGLIUYKQSGAV-MDWZMJQESA-N	277.276	1.516	30	3	CDEF	
N#CN/C(=N/CC1CCCCC1)NCCCc1c[nH]cn1	26732525	BENZNUIXJBFMGY-UHFFFAOYSA-N	288.399	1.939	30	1	CDEF	
C[C@@H]1C[C@@H]2OC(=O)C[C@@H]2C[C@]2(C)[C@H](O)[C@@H]3O[C@@H]3[C@@H]12	2356427402	YXFABSNZCFIHIF-LYCNJRBKSA-N	252.310	1.112	30	1	CDEF	
C=C1CC[C@@H]2C(CO)=C[C@@]3(O)OC(=O)C(C)=C3C[C@H]12	2356448421	CTAQXKWUCCXTQJ-LALPHHSUSA-N	262.305	1.453	30	1	CDEF	
C#Cc1ccc(N2C[C@H](CNC(C)=O)OC2=O)c(F)c1	40504003	PADWMZSIMQQFGZ-NSHDSACASA-N	276.267	1.268	30	1	CDEF	
C=C[C@@](C)(O)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1	238768292	HSXGLWCOJRXCCK-CTHBEMJXSA-N	272.385	1.773	30	1	CDEF	
C=C1CC[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H](O)[C@@]2(C)CC[C@H]1O2	257621409	XJRRUWSFQFWDFM-MYMCGMNMSA-N	266.337	1.813	30	1	CDEF	endogenous,in-man
CCS(=O)(=O)NCCCc1nc2ccc(C#N)cc2[nH]1	586943590	FXWZDJAGLAFIQP-UHFFFAOYSA-N	292.364	1.306	30	1	CDEF	
N#Cc1ccc(-c2nc3c(O)ncnc3[nH]2)cc1F	587143069	KQOVXLGTLSYDNT-UHFFFAOYSA-N	255.212	1.736	30	1	CDEF	
N#CCN[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772648188	UEVPKEGTPNYMCF-XYPYZODXSA-N	295.350	1.745	30	1	CDEF	
N#Cc1ccccc1S(=O)(=O)c1cccc(N)c1C#N	5933865	QVEQBYNJIDMTHN-UHFFFAOYSA-N	283.312	1.845	30	1	CDEF	in-vivo
CCCC#Cc1c2n(c3ccccc13)C[C@@H](O)CNC2=O	169352574	SAESSZXHSCMJBL-LBPRGKRZSA-N	282.343	1.897	30	1	CDEF	
CC(C=CC1=C(C)C(=O)C[C@H](O)[C@@]1(C)CO)=CCO	2356322713	AEQVVRDSWRRNKU-GJZGRUSLSA-N	266.337	1.130	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]12	2356641087	ZMFCIMWRPFSUCY-KDBYPZKRSA-N	264.321	1.733	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	38420114	AEWOONBLAKEKSC-BWALOOPLSA-N	264.321	1.038	30	1	CDEF	
C=C(CN[C@@H]1C[C@@H](C(C)(C)C)CC[C@H]1O)S(C)(=O)=O	40786376	QWDXOTHEEBDYFS-YNEHKIRRSA-N	289.441	1.710	30	1	CDEF	
C[C@@]1([C@]2(C)CC(=O)C=C2CO)C=C[C@](C)(O)CC1	85638755	MKMOUQVTTUPKSO-QLFBSQMISA-N	250.338	1.992	30	1	CDEF	endogenous,in-man
N#C[C@]12CC[C@H](O)[C@@H]3CO[C@H](Cc4ccc(O)cc41)[C@@H]32	96917438	UPMBDVVLGJWBKF-RBRCJPGISA-N	271.316	1.496	30	1	CDEF	
CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587233766	AHASWALVXASGPP-NXEZZACHSA-N	265.276	1.156	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c(N)nc(O)nc1O	587903414	QCIKHHZYNSYIEC-UHFFFAOYSA-N	291.694	1.532	30	1	CDEF	
CC(=O)c1ccc(NC(=O)[C@@H](C#N)C(=O)C2CC2)cc1	13760284	ICGVAJSZFZOTQP-ZDUSSCGKSA-N	270.288	1.947	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C(C)[C@H](O)C[C@H]3O)C[C@H]12	1857540135	XCGRJSZSZBYZRC-DECHUDPFSA-N	264.321	1.326	30	1	CDEF	
CCOC(=O)N1CCC[C@H]1C#CCN1CCCC1	12238	FLPGAXDSEYDOAA-CYBMUJFWSA-N	250.342	1.707	30	1	CDEF	
CC1(C)C(=O)C=C[C@]1(C)C1=CC(=O)[C@](C)(CC(=O)O)O1	2356323346	BUIWHVJAXLEZHG-CABCVRRESA-N	278.304	1.874	30	1	CDEF	
C=CCn1c(O)cc(=O)nc1SCC(=O)N(CC)CC	103905908	KDFOWXXTVTYSKB-UHFFFAOYSA-N	297.380	1.095	30	3	CDEF	
COC(=O)N1/C(=N/C#N)N[C@@]2(C)C[C@H]1c1ccccc1O2	103205993	BJCOLLHCLGVZQB-IINYFYTJSA-N	286.291	1.735	30	1	CDEF	
C#CCN[C@H]1CCc2ccc(OC(=O)N(C)C)cc21	27621062	HLSVSCQFGAPXKJ-AWEZNQCLSA-N	258.321	1.957	30	1	CDEF	
C=C1CO[C@]2(O)C=C3C=CC(=O)[C@H](C)[C@@]3(C)C[C@@]12O	2356616721	DKGJSDMEDKZKNB-CJYSPXJISA-N	262.305	1.104	30	1	CDEF	
CCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)C1=O	84602351	AJVIZOMIDNOVIX-BFHYXJOUSA-N	287.400	1.052	30	1	CDEF	
C=C[C@@]1(C)C[C@@H](O)[C@H]2[C@@H](OC(=O)[C@@H]2C)[C@@H]1C(=C)CO	238754819	BJNRYKWHTCAVLA-FEPPMDFBSA-N	266.337	1.286	30	1	CDEF	
C=C(C(=O)O)[C@@H](/C=C1\C(=O)C=C[C@@]1(C)O)CCC(C)=O	13307317	ARZDSTJTDVJYCF-YNAXTPHLSA-N	278.304	1.429	30	1	CDEF	endogenous,in-man
O=C(CCCCC[S@](=O)c1ccccc1)NO	13679843	LIZWRHXVIWNMIS-QGZVFWFLSA-N	255.339	1.860	30	1	CDEF	in-vivo
O=[P@@](O)(N/N=C/c1cccc[n+]1[O-])Oc1ccccc1	169330288	YSIBXUOZCVORFZ-JLHYYAGUSA-N	293.219	1.423	30	1	CDEF	
O=C(NO)c1cnc(NCCc2ccccc2Cl)nc1	166722484	GLPIQJWKYYPOLH-UHFFFAOYSA-N	292.726	1.904	30	1	CDEF	
C/C(O)=C1/C(=O)N[C@@H](CC(=O)c2ccccc2)C1=O	103199454	AQMGHUQUGAZGSD-UVIKPUKZSA-N	259.261	1.159	30	1	CDEF	
Cc1ccc([C@H]2C[C@H]2NC2=C(C(=O)O)C(=O)CO2)cc1	29555578	YDZUZPGLPPLOKE-GHMZBOCLSA-N	273.288	1.336	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C[C@@H]2CC1=O	2356769148	ZUVUFMKEYMFMJG-VKKKGTNTSA-N	250.294	1.775	30	1	CDEF	
CO[C@@H]1C[C@H](O)C2=C(C[C@@H]3[C@@H](C(C)=O)CC[C@]3(C)O2)C1=O	2356793865	HPHXHLSWOFZEGM-HMXKMONRSA-N	294.347	1.383	30	1	CDEF	
CC(C)C[C@H](NC(=O)N1CCC[C@H]1C)C(=O)NCC#N	82065345	JCJXHKYPQOKWAH-NEPJUHHUSA-N	280.372	1.235	30	1	CDEF	
CC[C@H](C)[C@H](NC(=O)NCc1ccccc1)C(=O)NO	84669650	LBKYPJCBYUCLNW-JQWIXIFHSA-N	279.340	1.406	30	1	CDEF	
C=C1[C@H](CO)[C@H]2[C@@H](C(C)(C)O)CC[C@]1(C)[C@@H]2CO	238735668	ANWYATHSGKVXRD-AIUMHDJVSA-N	254.370	1.577	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)C=CC(=O)[C@]3(C)CC[C@H]12	238759141	DZESPMMROLVXTM-MYDLQGKQSA-N	262.305	1.390	30	1	CDEF	
CS(=O)(=O)/C=C\c1nc2cc(C#N)c(C#N)cc2[nH]1	586928253	ZZSMSLSIWVEYRE-IHWYPQMZSA-N	272.289	1.322	30	1	CDEF	
C#CC[C@@H](C(C)=O)[C@@]1(C)c2c(cnn2C)CCN1C	963953600	BJYPWBYKLGGBCI-ZFWWWQNUSA-N	259.353	1.352	30	1	CDEF	
Cc1cc(NC(=O)C2=CC(=C3C=CC(=O)C=C3)ON2)no1	15961196	UKXNMUJANJFDFD-UHFFFAOYSA-N	285.259	1.289	30	3	CDEF	
CN/C(=N/C(N)=S)N[C@@H]1CCCc2cc(C)cnc21	169319384	KUDHJCYHYDMAIT-SNVBAGLBSA-N	277.397	1.176	30	1	CDEF	
C=CC1([C@H](N)C(=O)N2[C@H]3C[C@@H]3C[C@@H]2C#N)CCCC1	101366900	XRSXFIGDFPLGOG-QNWHQSFQSA-N	259.353	1.573	30	1	CDEF	
N#C[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2C[C@H]3C=C[C@@]21O3	102731682	ULKNHTUXGNRTJP-HGTKMLMNSA-N	266.300	1.635	30	1	CDEF	
CCCCCCC[C@@H](O)C#CC#CC=COC[C@H](O)CO	2356496957	UQBZQMCQRZYTLU-IAGOWNOFSA-N	294.391	1.598	30	1	CDEF	
CC1=C2C(=O)C[C@H](C)[C@@H]3C[C@@H]4O[C@]4(C)[C@@H](OC1=O)[C@@H]23	2356652803	QQAVMPULQLQIEJ-IZEUIBKASA-N	262.305	1.631	30	1	CDEF	
C=C1C(=O)OC[C@@H]1C[C@@H]1O[C@]1(C)C[C@H]1C[C@@H](C)C(=O)O1	2356784208	NPCAFXIZNMRXDO-RJAFSOAWSA-N	280.320	1.605	30	1	CDEF	
C#CCN(C)C(=O)c1cnc2c(cnn2CCCCC)c1N	26569488	BPQFLEFDQVSIRJ-UHFFFAOYSA-N	299.378	1.909	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1[C@@H]2[C@]2(C)O[C@H]1[C@@H]2O	40866119	YTVDEYRARRBPLE-XNIAFVBGSA-N	262.305	1.343	30	1	CDEF	
O=C(O)C(=O)Nc1ccc(C#Cc2ccc(O)cc2)cc1	1911584639	CZUQDWSZRALHID-UHFFFAOYSA-N	281.267	1.815	30	1	CDEF	
CCCS(=O)(=O)N/N=C(\C)c1nc2ccccc2o1	1911586842	KXKBPVJUGRRSDR-NTEUORMPSA-N	281.337	1.881	30	1	CDEF	
N#Cc1ncc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)s1	587021614	JFNSAHQNMVNHLO-UHFFFAOYSA-N	278.260	1.091	30	1	CDEF	
COC(C[C@@H]1O[C@H]1C(=O)[C@@H](C)OCc1ccccc1)OC	12482108	ZOBBKJUVSAWLEA-PVXIVEMSSA-N	294.347	1.937	30	3	CDEF	
COc1cc(/C=C/C(C)=O)ccc1OP(=O)(O)O	1637755	UJHLLPOTVSIRQZ-ONEGZZNKSA-N	272.193	1.769	30	1	CDEF	
CC[C@H](C)[C@@H](NOCc1ccccc1)C(=O)NO	28647483	OISVGEVVTLNTBZ-CMPLNLGQSA-N	252.314	1.628	30	1	CDEF	in-vivo
C[C@@H](CS)C(=O)N(CC(=O)O)C1Cc2ccccc2C1	28257970	KSVRHWYBXURNCF-JTQLQIEISA-N	293.388	1.633	30	1	CDEF	
CCOC(=O)/C(=C\C=C(\C(C)=O)C(=O)OCC)C(C)=O	66097327	IZOZMBGYMBYBDN-OXAWKVHCSA-N	282.292	1.143	30	1	CDEF	
CCCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	36323418	LKPDQDJZDVIQEG-ZQNQSHIBSA-N	273.417	1.428	30	1	CDEF	
C=C(C(=O)O)[C@H]1C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)[C@@H](O)C1	34523933	FLFLTGYDHAHKPY-UHVKOZFHSA-N	266.337	1.732	30	1	CDEF	
COc1cc2c(cc1Cc1ccccc1)C[C@H](N)C(=O)N2O	95605908	VVJIMJXLYKGRIQ-AWEZNQCLSA-N	298.342	1.892	30	1	CDEF	
CCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	253635719	ATSMWXUVNXRYAN-MEBFFEOJSA-N	259.390	1.038	30	1	CDEF	
N#Cc1cc(O)cc(-c2nc3c(O)nc(O)nc3[nH]2)c1	587191521	QYGLYJNUOMYIDW-UHFFFAOYSA-N	269.220	1.008	30	1	CDEF	
N#Cc1ccc(Nc2nc3[nH]cnc3c(=O)[nH]2)cc1	5542907	OKQIYMUIKADXMC-UHFFFAOYSA-N	252.237	1.261	30	1	CDEF	
CC(=O)O[C@@H]1CCc2c1[nH]c1c2C(=O)C(N2CC2)=CC1=O	13558525	IVSVLXKZTWTOQI-LLVKDONJSA-N	286.287	1.144	30	1	CDEF	
C[C@@H](C#N)NC(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2	14948856	VYJCLNTYSDMSRS-DNXSLQQOSA-N	261.369	1.558	30	1	CDEF	
NC(N)=Nc1nc([C@H]2COc3ccccc3O2)cs1	15974029	DDEDHFJPXRGLCT-SNVBAGLBSA-N	276.321	1.561	30	3	CDEF	
C/C(=N\OC[C@H](O)CNC(C)(C)C)c1ccccc1O	169327255	LUINIRWLIBZHHG-PBSOMRJOSA-N	280.368	1.882	30	1	CDEF	
COC1=C2c3cc(OC)cc(O)c3C(=O)O[C@]2(C)CC1=O	1857579815	SALYYFULIMFUTP-OAHLLOKOSA-N	290.271	1.660	30	1	CDEF	
CC(C)C[C@H](C(=O)NO)C(=O)NCCCc1ccccc1	3919982	XKYMHQLYNCGEBF-AWEZNQCLSA-N	292.379	1.903	30	1	CDEF	
COc1cc(O)c2c(c1)[C@H](O)[C@@H]1C[C@H](C)OC=C1C2=O	2356334834	OCAHDNBHANRMSH-AVLMYEADSA-N	276.288	1.939	30	1	CDEF	
C=CC/N=c1/c(C#N)c2n(c(=O)n1-c1ccccc1)CCC2	53151165	CJZPXJAEELQJCH-MNDPQUGUSA-N	292.342	1.544	30	1	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)O	2356308945	KMLOGYYVPPXAGY-FRRDWIJNSA-N	280.368	1.254	30	1	CDEF	
CCOC(=O)/N=C1\N[C@H](c2cccc(F)c2)CN1C	27713703	ZNWTWSULZXIUOM-NSHDSACASA-N	265.288	1.914	30	1	CDEF	
O=C(O)[C@H]1[C@@H]2CCCC[C@@H]2CN1C(=O)CCS	28097020	HPHVSYSJPIGHDU-FXPVBKGRSA-N	257.355	1.408	30	1	CDEF	
NC(N)=N/N=C/c1c(-c2ccccc2)nc2n1CCS2	27523437	LGIYRMLDAUMRDP-LZYBPNLTSA-N	286.364	1.263	30	1	CDEF	
CS(=O)(=O)Nc1ccc(C(=O)C[n+]2ccsc2)cc1	26390399	NVTIYOSKPIEYIB-UHFFFAOYSA-O	297.381	1.290	30	1	CDEF	
CCN(C(C)=O)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26639015	ORMNBUBSYGYRFL-CABCVRRESA-N	288.347	2.000	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@@H]([N+](=O)[O-])CC[C@@]23C(=O)O[C@H]1[C@@H]3O	2356867247	SGPNKIWFJILCCC-MDFWMIKMSA-N	295.335	1.691	30	1	CDEF	
O=[S@@]1NC(Cc2cc3ccc(F)cc3o2)=NO1	40505824	AKUOGTMCUSZDIE-QGZVFWFLSA-N	254.242	1.626	30	1	CDEF	
O=C1CS/C(=N/N=C\c2cccc([N+](=O)[O-])c2)N1	33295397	YNQAVHDYELGQNG-WZUFQYTHSA-N	264.266	1.148	30	1	CDEF	
CC(=O)[C@H]1C=C[C@@](C)(C(=O)O)[C@@H]2C=C(C)C(=O)[C@@](C)(O)[C@@H]12	17311930	SZCUGOVPHAWYHH-POPZOMSYSA-N	292.331	1.365	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)C(C)=O)=CC[C@H]12	2356331580	KQQJHYGPRJWZEY-LFVLHPMWSA-N	250.294	1.390	30	1	CDEF	
CO[C@@H]1C[C@H](C)CC(=O)C2=C(C)C(=O)O[C@@]23C=C(C)[C@H]1O3	2356408975	UWWWQUSVZMDPOA-WVIFDYLDSA-N	292.331	1.915	30	1	CDEF	
C=CCn1c(=N)ccc2c1nc1ccccc1[n+]2[O-]	100977375	OQIBKXRXWGCANZ-UHFFFAOYSA-N	252.277	1.488	30	1	CDEF	
CC(C)(C)NC[C@H](O)COC1=CC=C[C@H]2C(=O)C=CC=C12	26717377	UETBKZRMDLDRQY-QWHCGFSZSA-N	289.375	1.887	30	1	CDEF	
CCOC(=O)c1cc2cc(/C=N/N=C(/N)S)[nH]cc-2n1	100772048	WHDMWXKUXWRGOI-PJQLUOCWSA-N	291.336	1.270	30	1	CDEF	
N#C[C@@H]1CSCN1C(=O)[C@@H](N)C1CCCCC1	26664146	UXXRIPBYXVPMBC-MNOVXSKESA-N	253.371	1.319	30	1	CDEF	
C=CC[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)NCCC	36389119	YGCXUOYWJHSAQY-AWEZNQCLSA-N	285.347	1.759	30	3	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@@]4(C)O[C@@]34C[C@H]12	238751891	KHGDBAPXAFIWGJ-NXNMSUOGSA-N	264.321	1.567	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1(O)C=C[C@@](C)(O)[C@H]21	238771126	OOFQAUVGYPFQPZ-JQPXUNLUSA-N	262.305	1.102	30	1	CDEF	
C=C[C@H]1C[C@H](C(C)(C)O)O[C@@]12CC(=O)C(C)=CC2=O	95618163	MATQAMIEUDKYBO-ZBINZKHDSA-N	264.321	1.575	30	1	CDEF	endogenous,in-man
C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@@H]1CCCC	473247445	CYIXWHBIPFIPOI-ZYHUDNBSSA-N	269.366	1.643	30	1	CDEF	
COc1cc(C#N)c(OC)n1-c1cc(O)cc(C(=O)O)c1	587927546	WHRHLFQUKRUGOY-UHFFFAOYSA-N	288.259	1.770	30	1	CDEF	
C=CCSC1=CC(=O)C(NCCCNC)=CC1=O	1857537512	GPZANZDHWMZAGJ-UHFFFAOYSA-N	266.366	1.024	30	1	CDEF	
CC1=C(N2CCN(c3ncccn3)CC2)CCC1=O	12480025	TXJXUNHSKQRCJG-UHFFFAOYSA-N	258.325	1.236	30	3	CDEF	
COc1cccc2c1N(C)C(=O)CC21C=CC(=O)C=C1	13828770	MPELVTJOIYEFCV-UHFFFAOYSA-N	269.300	1.995	30	1	CDEF	
CCNC(=O)[C@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	17189309	VIVAYDMPIRHVDB-ZDXROJMESA-N	291.391	1.991	30	1	CDEF	
COc1cc(O)c2c(c1)C1=CC(=O)[C@@H](O)C[C@]1(C)OC2=O	101636135	JJAKYYZRBMQHHU-WFASDCNBSA-N	290.271	1.047	30	1	CDEF	
CC(C)/C=N/N(Cc1ccc(Cl)nc1)/C(N)=N/[N+](=O)[O-]	103174914	KGNVEWYJKPTUQN-PJQLUOCWSA-N	298.734	1.685	30	1	CDEF	
CC1=CC(=O)[C@]2(C)[C@H](O)[C@@H]3CC(C)(C)C[C@@H]3[C@]12O	2356754306	UGBJNLYKOBXVAD-XFFHKKHPSA-N	250.338	1.680	30	1	CDEF	
C#C[C@H]1C=C[C@H](Oc2ccc(OC)cc2)[C@@H](CO)O1	72105133	YQWRMVPHAIGTHC-TUKIKUTGSA-N	260.289	1.392	30	1	CDEF	
C=C(C)[C@H](O)[C@H](O)c1cc2ccc(=O)oc2c(O)c1OC	141836092	VASODPIYHNBDJM-NWDGAFQWSA-N	292.287	1.478	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(COC[C@H]1C#N)[C@@H](C2)C3=O	587427335	DFRBGRYLQPKMTE-BPYAMOTFSA-N	271.272	1.351	30	1	CDEF	
N#Cc1cc(Cl)c2[nH]c([C@@H]3CSCC(=O)N3)nc2c1	587043855	OGCZKEFXCGKSAA-VIFPVBQESA-N	292.751	1.992	30	1	CDEF	
C=C1CCC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@]12O	13320767	CCGJHLPCBIODCA-KFWWJZLASA-N	264.321	1.820	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H](C)C(=O)C[C@@H]12	15060204	YGMIBVIKXJJQQJ-VDJHLTRJSA-N	262.305	1.246	30	1	CDEF	
C=C(CNC)CNCCCCCCCNCC(=C)CNC	26491217	MPSFJEICZIZJEL-UHFFFAOYSA-N	296.503	1.667	30	1	CDEF	
CN1C(=O)C(/C=N/c2ccccc2)C(=O)N(C)C1=O	103237624	LDIUQBRPBJLMMU-RIYZIHGNSA-N	259.265	1.056	30	1	CDEF	
C=CCC=C[C@H](O)[C@H](O)CC=CC#CC#C[C@H](O)C=C	2356520605	SCTDUGHJAGIOSM-IXDOHACOSA-N	272.344	1.341	30	1	CDEF	
CCCCC/C=C/C1=C(CO)C(=O)[C@H]2O[C@H]2[C@@H]1O	137278915	GTZSDAILXWXHGN-DJQXRDKKSA-N	252.310	1.123	30	1	CDEF	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@](C)(O)[C@H]2CC1=O	95486225	FUKGETHUQZLZRJ-WNLMXZIMSA-N	264.321	1.614	30	1	CDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)[C@@H]3O[C@@H]3[C@@H]12	238783477	MJRBWIWRIAWODS-XGHAWEPOSA-N	262.305	1.749	30	1	CDEF	
COc1cc2c(cc1Cl)n(O)cc(C#N)[n+]2=O	377578546	QHSYWMNTOIBZDW-UHFFFAOYSA-N	252.637	1.327	30	1	CDEF	
N#Cc1cc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)ccc1N	587248998	GYPAADPWXBABEI-UHFFFAOYSA-N	280.247	1.987	30	1	CDEF	
COC1=C/C(=C/NNc2ccc(C(=O)O)cc2)C=CC1=O	13119255	HEYDDKQJYOZEGN-MDZDMXLPSA-N	286.287	1.854	30	3	CDEF	
CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)ccc1F	13474899	JJWSFEZNPGCVQQ-LLVKDONJSA-N	266.272	1.429	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)O[C@]13C=CC(=O)O[C@]23C	15195022	BJGUCDBGXVWUIY-RDXHHOOHSA-N	276.288	1.277	30	1	CDEF	
C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@@]1(C)[C@@]3(C=O)[C@@H]2OC	2356354829	BAGCUEZMLLBELR-YXJLRHLOSA-N	250.338	1.801	30	1	CDEF	
O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@H]1S	27410913	LVFJUBLHHJRDFX-LPEHRKFASA-N	257.355	1.551	30	1	CDEF	
O=C(O)C1=C(N[C@H]2C[C@H]2c2ccc(Cl)cc2)OCC1=O	29555617	BJPWCTDFPQXRAE-UWVGGRQHSA-N	293.706	1.681	30	1	CDEF	
CO[C@@H]1O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@@H]3OC(=O)[C@H]1[C@H]32	2356786927	TUUBFKVUAKIOMJ-MESWBBPLSA-N	294.347	1.803	30	1	CDEF	
CCCC[C@@H](O)C#C[C@@H](O)/C=C\CCCC(=O)O	138651917	WSAOFJBMEVAKDJ-ODBCZPJSSA-N	254.326	1.713	30	1	CDEF	
C[C@H]1CCC[C@@]2(CC3=C(CO2)C(=O)[C@](C)(O)[C@@H](O)C3)O1	40392849	BKSQJYOLLWNPIP-GGZSPTBLSA-N	282.336	1.073	30	1	CDEF	
C=C(CCC(=O)O)C(=O)[C@]1(C)CC[C@@H]2[C@@H]1OC(=O)[C@@H]2C	238754918	CTIVZBHKUZPFEV-BILRFKGYSA-N	280.320	1.954	30	1	CDEF	
COc1cc2nc(-c3cnc(C#N)s3)[nH]c2cn1	587022077	NMUHAVZIBDBXAH-UHFFFAOYSA-N	257.278	1.962	30	1	CDEF	
Nc1c(Cl)ncnc1NNC=C1C=CC(=O)C=C1	13120378	UONCQWDDQQPTOR-UHFFFAOYSA-N	263.688	1.208	30	3	CDEF	
Fc1cccc(C#CCO/N=C2\CN3CC[C@@H]2C3)c1	13780109	IGNCXXVRIFRQNM-BVFVFODLSA-N	258.296	1.885	30	1	CDEF	
C/C(=N/[C@@H]1c2cc(C#N)ccc2C(=O)C(C)(C)[C@H]1O)NC#N	13832190	IDHFTAWKYOITOJ-HIFRSBDPSA-N	296.330	1.672	30	1	CDEF	
C[C@H](N/N=C(\S)N1CCCC1)c1cccnn1	17250458	DJDXBVMBBMELRK-VIFPVBQESA-N	251.359	1.424	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(CO)=C\CC[C@@]1(C)O[C@H]21	169344000	BAURYGOYSLZFPX-ZVSUPFEUSA-N	264.321	1.734	30	1	CDEF	
COc1ccc2c(c1)OC1=CC(=O)C[C@H](O)[C@@]1(OC)O2	169424103	LMGSGNBFUXSPDM-GXTWGEPZSA-N	278.260	1.027	30	1	CDEF	
C[C@@H]1CC[C@H](C(C)(C)O)[C@H](O)[C@]12C=C(CO)C(=O)C2	2356323820	DZQIOSMQTJACNO-XECBFPEOSA-N	268.353	1.042	30	1	CDEF	
C[C@@H]1CC(=CC[C@H](CC(N)=O)CC(=O)O)C(=O)[C@@H](C)C1	2356513206	VUHCEJPYCQSKEW-GARJFASQSA-N	281.352	1.904	30	1	CDEF	
Cn1c([C@H]2O[C@]2(C)c2ccccc2)cc(=O)n(C)c1=O	29488619	FPAOPBWIOBHKCD-UKRRQHHQSA-N	272.304	1.071	30	1	CDEF	
C[C@H]1C=CNC2=C1C(=O)c1c(O)ccc(O)c1C2=O	40412311	AOKFYYGTQSMJSR-LURJTMIESA-N	257.245	1.484	30	1	CDEF	
C=C1[C@H]2CC(C)(C)[C@H]2[C@H](O)[C@H](O)/C(C)=C/C[C@H]1O	238781968	OHURBGRPTJSBFL-OASQFFJPSA-N	252.354	1.638	30	1	CDEF	
C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)[C@H](O)CC1=O	238765560	AGPIUDYJZWWHMF-JYUDTVGNSA-N	262.305	1.701	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)C=C[C@@](C)(O)[C@@H]3C[C@H]12	238779206	UHLHKHIEYWLGSN-OYFKMHTJSA-N	264.321	1.182	30	1	CDEF	
C/C=C/C#CC#C/C=C\C=C/[C@H](CCO)OC(C)=O	238758842	XUKMJXPJQROFGG-RNZKQRMLSA-N	258.317	1.996	30	1	CDEF	
C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]1C(=C)CO	257386629	BJNRYKWHTCAVLA-AQLBILIWSA-N	266.337	1.286	30	1	CDEF	
N#Cc1cc2c(cc1N)[n+](=O)c1ccccc1n2O	377825255	DJNMGCAGPYGDHB-UHFFFAOYSA-N	253.241	1.400	30	1	CDEF	
Cc1ccc(OCc2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	587565425	HZTQQPWYNFUPHS-UHFFFAOYSA-N	290.286	1.984	30	1	CDEF	
CCOC(=O)[C@@](C)(Cc1ccccc1)C(=O)NO	13528298	PVHIFSFEBLXSME-ZDUSSCGKSA-N	251.282	1.304	30	1	CDEF	
COc1ccc(/C=C2\OC(O)=C(C(C)=O)C2=O)cc1	17105774	VBASPORYLXJWHP-XFFZJAGNSA-N	260.245	1.994	30	1	CDEF	
COc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccco1)[n+]2[O-]	58582158	GNOAYWBCSSSJMN-UHFFFAOYSA-N	283.243	1.247	30	1	CDEF	
CC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCCC1	26578466	NNVMGIFWFVGAFC-FVCCEPFGSA-N	261.369	1.797	30	1	CDEF	
Cc1ccc(-c2cnc(/C=N/N3CC(=O)NC3=O)o2)cc1	26579640	SOSRATAUGGQXOJ-FRKPEAEDSA-N	284.275	1.536	30	1	CDEF	
COC(=O)/N=C1/NC[C@H](c2cccc(Br)c2)N1	27707397	RTYJWDZSWWGYNI-SECBINFHSA-N	298.140	1.805	30	1	CDEF	
CC(N[C@@H]1CSC[C@@H]1O)=C1C(=O)C[C@H]2[C@@H]1C2(C)C	2356581903	PQVBWGZQKVVXDJ-PKCZLINISA-N	267.394	1.571	30	1	CDEF	
C=C[C@]1(C)C[C@@]2(O)CC(=O)C(O)=C2C[C@@H]1C(=C)C(=O)OC	2356667866	TXXNMPWFTLQVBV-GTTSAUCSSA-N	292.331	1.834	30	1	CDEF	
C/C(=N\N=C(/S)N1CCCC1)c1ccc(C)nn1	26983168	KKPYZRPDSXLSAW-GXDHUFHOSA-N	263.370	1.891	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC=C2[C@@H](O)C[C@@H](O)[C@@H](C)[C@@]2(C)C1	34486303	LISPNEILPNWOAY-XUWHGSIVSA-N	266.337	1.732	30	1	CDEF	biogenic,in-vitro
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@H](O)CC1=O	34194648	RARZBOWMYCHUMB-CXFBRHGSSA-N	264.321	1.614	30	1	CDEF	
O=[S@]1NC(Cc2cc3ccc(F)cc3o2)=NO1	40505820	AKUOGTMCUSZDIE-KRWDZBQOSA-N	254.242	1.626	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@@H]1CC(=O)[C@@H]2C	257371767	ZAPNUFCAIXITRW-VXKHTLSXSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
CCCCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	253636267	GBIFJVNCSQWCOB-XFIYOXNOSA-N	287.444	1.818	30	1	CDEF	
N#Cc1nc2nc(/C=C\c3ccc(N)cc3)[nH]c2nc1C#N	587251696	LSJVJEUVFRZSJD-UTCJRWHESA-N	287.286	1.849	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)OCC#N	169324641	OTOMXQSNMUBKIB-ZDUSSCGKSA-N	274.320	1.898	30	1	CDEF	
O=C(NO)[C@H]1COC(c2ccccc2OC(F)(F)F)=N1	13474886	JFIRSYICQKMINS-SSDOTTSWSA-N	290.197	1.236	30	1	CDEF	
N=C(NO)N/N=C/c1cc(Cl)cc(Cl)c1O	1618311	OKBDYMDEHJJFAB-KGVSQERTSA-N	263.084	1.536	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@H](C)[C@@H](O)C[C@H]3C(=C)[C@@H](O)C[C@H]12	2356387513	WHEHTIGCPBNOIX-VTAXGKEESA-N	264.321	1.038	30	1	CDEF	
C=C[C@](C)(O)CC[C@H](O)[C@@]1(C)CC[C@H](C(C)(C)O)O1	2356425165	HSXGLWCOJRXCCK-MYZSUADSSA-N	272.385	1.773	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@]2(C)[C@H](O)C1	2356507817	HRMCVFBQTOJVQP-ZWGONVHWSA-N	266.337	1.011	30	1	CDEF	
C[C@@H]1C[C@H](O)[C@H]2C(C)(C)C[C@](C)(C(=O)O)[C@@]2(O)[C@H]1C=O	238743800	VBXAFEYVTZXMPM-RCJNEMEQSA-N	284.352	1.070	30	1	CDEF	
C[C@@H]1CC[C@@]2(C)[C@@H]3C(=O)OC[C@]12C[C@@]31C(=O)O[C@H]2O[C@H]21	238742528	FQVVCFPBZGQJRN-IVILPNOJSA-N	278.304	1.254	30	1	CDEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccccc2)[C@@H]1CO	95897563	PAHYLSVTVDSHBE-RDBSUJKOSA-N	273.336	1.458	30	1	CDEF	
CC1=CC(=O)[C@H](O)[C@@H](C)[C@@]12CC[C@H]([C@@](C)(O)CO)C2	238777358	DQOOWVDEQWNBKX-QFCKPIOYSA-N	268.353	1.042	30	1	CDEF	
C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]2(O)CO	238732392	PBXKFMXJVNEHCU-YZDFOLFKSA-N	266.337	1.264	30	1	CDEF	
CC1(C)Cc2cc3c(O)nc(O)nc3nc2[C@@H](C=O)C1	587560957	DDWLQSBENGFTJU-MRVPVSSYSA-N	273.292	1.691	30	1	CDEF	
COc1cc(/C=C/C(=O)SCCNC(C)=O)ccc1O	13677769	OYDPXLWYIDXIRR-GQCTYLIASA-N	295.360	1.810	30	1	CDEF	
C[C@H]1C[C@](C)(O)CC(=CCC2CC(=O)NC(=O)C2)C1=O	2356435241	WAXVPLDGZOMSHG-VFZGTOFNSA-N	279.336	1.106	30	1	CDEF	
CO[C@@H](CCCCC(=O)NO)C(=O)Nc1ccccc1	28956657	GTYJNCDOILRMGX-LBPRGKRZSA-N	280.324	1.706	30	1	CDEF	in-vivo
C/C(=N\NC(=S)NO)c1ccc([N+](=O)[O-])cc1	28703126	DHFCPLWOAUDICU-UXBLZVDNSA-N	254.271	1.172	30	1	CDEF	
CCOC(=O)[C@]1(C)CCN1C(=O)c1ccc(C#N)cc1	61895542	LSXJQZIMEGNXKV-HNNXBMFYSA-N	272.304	1.726	30	3	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)[C@H](C)CC[C@@H]3O[C@]32C[C@H]1O	2356473389	DFHRWBZCTUSIET-ARSDKDGVSA-N	252.354	1.880	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	523041638	CCOGMNXJHQYPKW-VDFNCFKPSA-N	266.337	1.262	30	1	CDEF	biogenic
CCCCNC(=O)N[S@+](N)(=O)c1ccc(C)cc1	377836289	QLGNGCINFNYFFX-SFHVURJKSA-O	270.378	1.741	30	1	CDEF	
CC(=O)C(=Cc1ccc(OCC(=O)O)cc1)C(C)=O	169340586	VFASXSTYJHURRH-UHFFFAOYSA-N	262.261	1.711	30	1	CDEF	
N#C[C@H]1[C@@H](O)[C@@H](O)c2ccccc2N1C(=O)c1ccccc1	12726454	MLECIHPSKWCZFV-HRCADAONSA-N	294.310	1.633	30	3	CDEF	
CN(C)c1ccc([S@](=O)CCCCCC(=O)NO)cc1	13679857	PVBYEEZOWWMUTG-FQEVSTJZSA-N	298.408	1.926	30	1	CDEF	
CCOC(=O)[C@H](CCc1ccccc1)C(=O)NO	13777225	MXTBHPDVCDUGQL-LLVKDONJSA-N	251.282	1.304	30	1	CDEF	
C=C1CC[C@H]2[C@@H](C)C(=O)O[C@H]2[C@H](O)[C@@]2(C)CC[C@@H]1O2	15164217	XJRRUWSFQFWDFM-VDVLUQLZSA-N	266.337	1.813	30	1	CDEF	endogenous,in-man
C=CCNC(=S)N/N=C1/CCCc2cccnc21	169347988	DULLGDQJEMPODM-WJDWOHSUSA-N	260.366	1.772	30	1	CDEF	
CC(C)(C)OC(=O)[C@@H](C#N)C(=O)c1ccc(C(=O)O)[nH]1	1653340	QXZLUBFLEDUMDB-ZETCQYMHSA-N	278.264	1.377	30	1	CDEF	
N#C[C@@H]1N(Cc2ccccc2)C(=O)[C@H]2C[C@@H]3C=C[C@]21O3	102731686	ULKNHTUXGNRTJP-FQLMCAECSA-N	266.300	1.635	30	1	CDEF	
CC[C@@H](C)NC(=O)C1=C/C(=C2\C=CC=CC2=O)ON1	103991017	XATSHSUUCMBNBE-BLKPKJALSA-N	260.293	1.269	30	3	CDEF	
CC(/C=C/C(=O)C1=C(O)CN(C)C1=O)=C\[C@@H]1CCCCO1	100756692	QELNLJDFEQOTNK-SOVWNOEJSA-N	291.347	1.911	30	1	CDEF	
O=C1C[N+]([O-])=C(c2ccccc2)c2ccccc2N1	26149392	UJHVWWYDSASWAY-UHFFFAOYSA-N	252.273	1.986	30	1	CDEF	
O=C1C=C(Cl)C=C/C1=C1/NNC=C1C(=O)c1ccco1	100506250	CXJWKOWEPDXWRW-LCYFTJDESA-N	288.690	1.970	30	3	CDEF	
CO[C@H](CCCCC(=O)NO)C(=O)Nc1ccccc1	28956658	GTYJNCDOILRMGX-GFCCVEGCSA-N	280.324	1.706	30	1	CDEF	in-vivo
CC1(C)C[C@@H]2C(=O)C(CO)=C3C[C@H](O)[C@@]3(C)[C@H]2C1	2356495700	BIZNZTIDYPAEDE-CRKIWWBQSA-N	250.338	1.681	30	1	CDEF	
C=C1[C@H](O)CCC(C)=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]1O	2356525276	MCRUNOVHQUDYQM-SYQHCUMBSA-N	264.321	1.492	30	1	CDEF	
C=C(C)[C@H](O)CCC(C)=C[C@H](O)CC(=CCO)CO	2356652316	WMKMOCFUIGOIHI-LSDHHAIUSA-N	270.369	1.312	30	1	CDEF	
C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1[C@@H](O)C[C@@]2(C)O	38978846	LPLCSWXZHGSEDE-QYZIWOQQSA-N	266.337	1.262	30	1	CDEF	
N#Cc1ccc(Oc2cccc3c2B(O)OC3)cc1	195214319	HYXMTRJYRKGOAJ-UHFFFAOYSA-N	251.050	1.568	30	1	CDEF	
C/C=C/c1ccccc1[C@H]1[C@H](C#N)N(C(C)=O)[C@H]1CO	95795563	HYFVXRWCMJTZGB-UVYQFJDMSA-N	270.332	1.918	30	1	CDEF	
CC1=CC(=O)[C@]2(CN1C)NCCc1c2c(C(C)C)nn1C	962915220	GZJCNBFSYQTXOC-INIZCTEOSA-N	288.395	1.303	30	1	CDEF	
C[C@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	39376239	WQAWZNCSCFDUHI-KCJUWKMLSA-N	283.349	1.070	30	1	CDEF	
CN/C(=N\[N+](=O)[O-])NCc1cnc(Cl)c(N=[N+]=[N-])c1	13835805	ZNYFOVSQSAVTHE-UHFFFAOYSA-N	284.667	1.534	30	1	CDEF	
C=C[C@@H]1CC(C(=O)O)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O	13860566	LOECLHDQAPOHOZ-RAIGVLPGSA-N	267.325	1.502	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@@H](O)C[C@H](C)O)=CC[C@@H]12	15118883	TVKYSIIBPQZNFW-DCGGEYCDSA-N	266.337	1.572	30	1	CDEF	
Oc1cc(/N=C/CN2CCOCC2)c(O)c2cnccc12	169690016	GHNMLZSUMRXXPV-IJUHEHPCSA-N	287.319	1.681	30	1	CDEF	
C[C@H](CO)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O	1857573233	HAFOQXZMRRFPEF-SNVBAGLBSA-N	294.314	1.657	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)CC=C(C)[C@]21O	103280753	CPUCZNNPQVOFLK-XXUMUBMXSA-N	264.321	1.326	30	1	CDEF	
O=C(NO)[C@H]1CN(Cc2ccc3ccccc3c2)C(=O)N1	28227745	XHQJYOVRCNEYKT-CYBMUJFWSA-N	285.303	1.239	30	1	CDEF	
Cn1c(-c2ccc(C(=O)N=C(N)N)cc2)nc2ccccc21	28819108	IHKXTFJDHLDKKU-UHFFFAOYSA-N	293.330	1.654	30	1	CDEF	
O=C(O)c1cnc2n(c1=O)CCC/C2=N\Nc1ccccc1	38153695	MPCOAVLSAXRLRS-LDADJPATSA-N	298.302	1.552	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(O)[C@H](O)CC[C@H](C)[C@@]3(C)C[C@H]12	238742884	GAVBRCLALBKFCD-LKUFBMDTSA-N	266.337	1.406	30	1	CDEF	
C=C1C[C@H](C[C@@H](C)C(=O)C[C@H]2COC(=O)C2=C)OC1=O	257597431	WGAYVDVJAJUGKO-ZHAHWJHGSA-N	278.304	1.573	30	1	CDEF	biogenic
Cc1nc(C)c(Cc2nc3nc(C#N)c(C#N)nc3[nH]2)s1	587013056	YTOYEJMYRFLBFO-UHFFFAOYSA-N	295.331	1.760	30	1	CDEF	
CC(C)C[C@@H]1OC12C(=O)C(C)(C)C(=O)C(C)(C)C2=O	1772639739	NPXCNDREZYWDNN-VIFPVBQESA-N	266.337	1.943	30	1	CDEF	
C#CCN[C@@H](C)Cc1cccc(OC(=O)N(C)C)c1	13492333	JVHQRHHNABNBOK-LBPRGKRZSA-N	260.337	1.901	30	1	CDEF	
CC1(C)CC2=C(C1)[C@](C)(O)CC1=C(COC1=O)C2=O	14499851	BGQJAZROCGOSFK-OAHLLOKOSA-N	262.305	1.680	30	1	CDEF	
C/N=C1/C=C/C(=N/N=c2\ccn(O)cc2C)C=C1C	15952605	ZUIPUTGMRKXWTJ-WXGBLOKTSA-N	256.309	1.877	30	3	CDEF	
CC(C)=CC(=O)C=C(C)[C@]1(O)CC[C@](C)(O)[C@@H](O)C1	2356398019	TUURBIZBTGUYMU-KKUMJFAQSA-N	268.353	1.495	30	1	CDEF	
NCC[C@H]1CN/C(=N/c2ccc(Cl)cc2Cl)N1	66166392	NPOMJEOEXJIVSG-QMMMGPOBSA-N	273.167	1.891	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@H](C)C=CC[C@@]1(C)O[C@H]21	2356553459	AEHSJDJDLXZRFR-UOHJYFIVSA-N	264.321	1.589	30	1	CDEF	
N#C[C@H]1CC=NN1C(=O)CNC1C2CC3CC(C2)CC1C3	28348495	ODKLDWQDOZXVCW-GMDIISMXSA-N	286.379	1.511	30	1	CDEF	
C=CCNC(=O)c1[nH]nc2c1C(=O)c1ccccc1C2=O	28466882	XLVGTTYJQRDDKT-UHFFFAOYSA-N	281.271	1.101	30	1	CDEF	
CC1=CC(=O)[C@H]2[C@@]3(CCC[C@@]2(C)CO)C(=O)OC[C@H]13	2356728887	WVFISJMVKOHPSH-DWZYQQQCSA-N	264.321	1.474	30	1	CDEF	
CC[C@@H]1[C@H](C)C[C@H](C)C12C(=O)NC(S)NC2=O	84757861	MBSDENFZBBIVCM-QGKMLZMVSA-N	256.371	1.134	30	1	CDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O)C[C@@H]12	238755945	FHYQPZNZWJKLKK-FUCUMGKVSA-N	264.321	1.038	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)C[C@@H](O)[C@H](C(C)(C)O)C[C@@]12O	95562610	FJPRABNPMYDAOJ-QHSBEEBCSA-N	268.353	1.185	30	1	CDEF	
CCOC(=O)c1cn(C[C@H]2CO2)c2c(F)cccc2c1=O	96909270	ACZNVLRBCVZREA-VIFPVBQESA-N	291.278	1.716	30	1	CDEF	
CC1=CC(=O)[C@@]2(CC(=O)c3cc(C)cc(N)c3O2)CN1C	587392731	CHRRVZPHMHWTMG-MRXNPFEDSA-N	286.331	1.700	30	1	CDEF	
C[S@](=O)c1ccc(NC(=O)[C@@H](C#N)C(=O)C2CC2)cc1	13760278	HODJUNLDOQWOKF-FKIZINRSSA-N	290.344	1.481	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC(=O)C(=C)[C@H]1CC[C@@](C)(O)[C@H]12	5842412	XIHCVBVVFAUGQX-KHTVDDERSA-N	262.305	1.390	30	1	CDEF	
Cc1c(CO)c2c(n1C)C(=O)C=C(N1CCCC1)C2=O	13556148	MTGAIOPEDDWJMB-UHFFFAOYSA-N	274.320	1.185	30	1	CDEF	
Cc1cnc(/N=C/C=C/c2cnc([N+](=O)[O-])n2C)n1C	169324499	LTVSXUPOJMDLJM-UAWWFITHSA-N	274.284	1.786	30	1	CDEF	
COC(=O)C/N=C/c1c(C)nn(-c2ccccc2)c1O	101822560	SHAZQFKBOVNZLU-OVCLIPMQSA-N	273.292	1.478	30	1	CDEF	
C/C1=C/C(=O)[C@@H](O)[C@@H](CO)[C@@H]2CC(C)(C)[C@H]2CC1	58598925	RCNNSAWFPVOGAA-QCDYRJBNSA-N	252.354	1.927	30	1	CDEF	in-vitro
C[C@@H](CS)C(=O)N1Cc2ccccc2[C@H]1C(=O)O	26143900	VIULVJZBDAPFFD-KWQFWETISA-N	265.334	1.720	30	1	CDEF	
CC#CC#CC=C1C=C[C@@]2(OC=C[C@H]2OC(C)=O)O1	2356587081	XQVRVLVORPSYNU-HUUCEWRRSA-N	256.257	1.655	30	1	CDEF	
CC=CCCC[C@H](C)C(O)=C1C(=O)[C@H]([C@@H](C)O)N(C)C1=O	2356643053	DRDBTDHUTFJYHV-LOWVWBTDSA-N	295.379	1.972	30	1	CDEF	
C=C1C(=O)O[C@H](CC(=O)C=CC(C)=O)[C@@H]1CCC(C)=O	2356666305	VNOAOFGIURPXMV-ZIAGYGMSSA-N	278.304	1.558	30	1	CDEF	
O=C(C=Cc1cc(O)cc(O)c1)[C@H]1CC(O)=COC1=O	2356768659	QTRTXOAPDVHYMO-GFCCVEGCSA-N	276.244	1.643	30	1	CDEF	
CCCCCCC[C@@H](O)[C@@H](O)[C@@H]1CC(OC)=CC(=O)O1	38143847	QREPBSQFWZLFSS-VNHYZAJKSA-N	286.368	1.915	30	1	CDEF	
CN=c1scc(C)n1N/C=C1\C=CC(=O)C(O)=C1O	263592085	IKDMRIYIBPFUFG-FJYQEEKISA-N	279.321	1.282	30	3	CDEF	
CC[C@@]1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21	299838642	VRBQBEHITGUGRV-QGZVFWFLSA-N	295.342	1.727	30	1	CDEF	
C=C(CN(C)C)c1nc2c(C(=O)OC)ccnc2[nH]1	587190557	LEFGCQXZEABVSD-UHFFFAOYSA-N	260.297	1.319	30	1	CDEF	
CNC(=O)[C@H]1C[C@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587233769	AHASWALVXASGPP-ZJUUUORDSA-N	265.276	1.156	30	1	CDEF	
COC(=O)C(=O)[C@@H](C#N)c1nc2ccccc2s1	5669510	YCKGQZLABYHCNU-SSDOTTSWSA-N	260.274	1.646	30	1	CDEF	
CC1(C)OC2=C(C[C@H]1O)C(=O)C(=O)c1ccccc12	5762637	MFHPSBRWDZUZHF-LLVKDONJSA-N	258.273	1.723	30	1	CDEF	
O=C(SC[C@H](O)[C@H](O)CS)c1cccs1	13687422	QRUCCBJNKMZJKZ-RQJHMYQMSA-N	264.393	1.273	30	3	CDEF	
CNC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	17189296	WPSYMGHWDCYYQT-BFHKRMIJSA-N	277.364	1.601	30	1	CDEF	
CC1=C2C[C@@H]3[C@H](C)C(=O)C=C[C@]3(C)C[C@]2(O)OC1=O	2356403580	NXRHZEONSPJBHI-DSLLTWJKSA-N	262.305	1.740	30	1	CDEF	
N#Cc1cc2c(nc1N)sc1c(Cl)nnnc12	27524984	UIZMVMUUALPOSR-UHFFFAOYSA-N	262.685	1.742	30	1	CDEF	
C#CC[C@@H](OC[n+]1ccn(C)c1/C=N/O)c1ccccc1	27561380	SYRSTAYGZKMMTN-OAHLLOKOSA-O	284.339	1.859	30	1	CDEF	
C=C1C[C@](CC)(CCn2cnc3c(=O)[nH]cnc32)OC1=O	27654320	ZETQCOVVURKHJQ-AWEZNQCLSA-N	288.307	1.162	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@@H]3[C@](C)(CC[C@H]12)C(=O)C[C@@H]1O[C@@]13C	2356514226	AWOKZHPIYYRPJI-ZBRQXPFWSA-N	264.321	1.711	30	1	CDEF	
COC(=O)[C@]12O[C@]1(C)[C@]13CC[C@H](C)[C@@H]1CC[C@]3(C)[C@@H]2O	2356517362	HNLUKFKXMSMLSA-PSHJDXFHSA-N	280.364	1.894	30	1	CDEF	
CC[C@H]1O[C@@H]1C#CC(=O)c1ccc(C=CC(=O)OC)o1	2356660414	FRIBCHAVILXSND-TZMCWYRMSA-N	274.272	1.829	30	1	CDEF	
N=C(NO)N/N=C/c1ccccc1Br	34584599	YTKHTXPKWQFITI-VZUCSPMQSA-N	257.091	1.286	30	1	CDEF	
CC1=CC(=O)[C@]23[C@H](O)[C@@]1(O)C(C)(C)[C@H]2CC[C@H]3C	238760241	VKIYGVWPSWPZCK-YIMSWKSESA-N	250.338	1.680	30	1	CDEF	
COC[C@@H]1C(=O)O[C@@H]2C[C@H](C)C3=C(C)C(=O)C[C@H]3[C@@H](O)[C@H]21	238782409	BTQVKYAQRLHKAN-YNTKDLOWSA-N	294.347	1.097	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@H](OC)C3=C[C@@H](OC3=O)[C@@H]12	238739930	CZCWUTMULHZVOE-PBAWPPJPSA-N	290.315	1.691	30	1	CDEF	
C=CCn1c2nc(=O)nc(O)c-2nc2ccccc21	261176379	UYMNDAZATQETDD-UHFFFAOYSA-N	254.249	1.183	30	1	CDEF	
CCCCOC(=O)C(=O)/C=C1\C=C(OC)C=C(O)O1	25975329	JJUYYVFMFIFRSA-JXMROGBWSA-N	268.265	1.743	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(C)[C@@H](O)C1	2356507816	HRMCVFBQTOJVQP-LHJKONGQSA-N	266.337	1.011	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C(=O)O)=CC[C@@H](O)C(C)=CC[C@H]12	2356765117	RLYPFTOVTBTNEB-JHJVBQTASA-N	278.304	1.586	30	1	CDEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](O)C[C@H](O)C(=C)[C@]2(O)C1	85757001	BVXPLISOTNGKBH-QKGCVVFFSA-N	252.354	1.782	30	1	CDEF	biogenic,in-vitro
COC1=CC(=O)C2=C(CCc3cc(O)ccc32)C1=O	44417132	SBMILRCXQPFDME-UHFFFAOYSA-N	256.257	1.774	30	1	CDEF	biogenic
COc1nc(NN)c(C#N)c(-c2ccccc2)c1C#N	43066127	ZRLOELOLJYGTJE-UHFFFAOYSA-N	265.276	1.786	30	1	CDEF	
Nc1nc(-c2ccccc2)nc2ncc(C=NO)nc12	253688955	LCGGCKMYYZPUHH-UHFFFAOYSA-N	266.264	1.477	30	1	CDEF	
O=C(O)C1=C(CCc2ccc(O)cc2)C[C@H](O)CC1=O	14679034	DWEBKCDBKMCKDE-LBPRGKRZSA-N	276.288	1.430	30	1	CDEF	biogenic,in-vitro
C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@H]1c1ccccc1	205503865	VYDZOJXGXGQPPY-OCCSQVGLSA-N	289.356	1.826	30	1	CDEF	
C=C1CO[C@]2(O)[C@H](O)[C@@H]3CCC[C@H](C)[C@]3(C)[C@H]3O[C@]132	2356326417	XBYVTWDUPVAIFW-VYTYVXRTSA-N	266.337	1.216	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@](C)(O)[C@H]2C1	2356424945	ADWRZTOQPYELMQ-GZBLMMOJSA-N	254.370	1.863	30	1	CDEF	
C=C[C@](C)(O)CC[C@H](O)[C@]1(C)CC[C@@H](C(C)(C)O)O1	2356425164	HSXGLWCOJRXCCK-JURCDPSOSA-N	272.385	1.773	30	1	CDEF	
CC1=C/C(=C2\C[C@@](O)(C(F)(F)C(F)F)ON2)C(=O)C=C1	104015190	UMGZFCFOGOGAJR-TVRMLOFPSA-N	293.216	1.840	30	3	CDEF	
C#CC#CCC[C@@H]1O[C@@H]1C(=O)NC=Cc1ccccc1	2356441599	XVVAIJOFKZUMAB-HOTGVXAUSA-N	265.312	1.958	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/C[C@H](O)[C@@]1(C)O[C@H]21	221511134	BBXAUSVGMAQCDJ-RCOKYBRUSA-N	264.321	1.733	30	1	CDEF	
C=CCCCC[C@@H](O)[C@H]1O[C@@H]1[C@H](O)C#CC#CC#CC	238740788	HMFCXRLNWPJANM-QBPKDAKJSA-N	272.344	1.252	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@@]1(C)[C@@H](O)CC=C(C)[C@H]21	238744635	UXGHAQBYGNOSGC-JSXSYOHWSA-N	264.321	1.182	30	1	CDEF	
N#Cc1nc2nc(-c3ccc(CN=O)cc3)nc-2[nH]c1C#N	587190263	LXTHDPNOBOCSJF-UHFFFAOYSA-N	289.258	1.981	30	1	CDEF	
N=c1cc2[nH]c(C=NOCc3ccccc3)nc2c[nH]1	587191091	KUFMJKRJVVFUPU-UHFFFAOYSA-N	267.292	1.921	30	1	CDEF	
O=c1cc[c-](/C=N/n2c(O)csc2=S)cc1[N+](=O)[O-]	169688564	XMLDRCXSPBZSHJ-NYYWCZLTSA-N	296.309	1.854	30	1	CDEF	
COC(=O)C[C@]1(O)C=C(OC)C(=O)c2ccccc21	1570450	QHYSWWKPAJDXFR-CQSZACIVSA-N	262.261	1.164	30	1	CDEF	
C/C(O)=C1/C(=O)N[C@@H](C/C=C/c2ccccc2)C1=O	103198226	PQSWIXUQAVBFIE-AQAHDFJRSA-N	257.289	1.989	30	1	CDEF	
O=C1C=CC=C/C1=C1/C=C(C(F)(F)C(F)F)NCCN1	104027497	HEGNJLVSOQFVTD-CMDGGOBGSA-N	288.244	1.913	30	3	CDEF	
CN1C[C@H](F)[C@H](OCc2nc3ccc(C#N)cc3[nH]2)C1	2356302177	NQYIDLWSOLTFKX-GXFFZTMASA-N	274.299	1.603	30	1	CDEF	
N#C/N=C(/NCCCc1c[nH]cn1)NCCc1ccccc1	49109988	HPUQQUDKXRHYMN-UHFFFAOYSA-N	296.378	1.601	30	1	CDEF	
Cc1nnc(SCc2ccccc2C(=O)NO)n1C	96269511	JFDQJVSAIQPEGW-UHFFFAOYSA-N	278.337	1.535	30	1	CDEF	
COc1cc(C=NNc2ncnc3n[nH]cc23)ccc1O	254101184	HRLCKXAUZJCJAZ-UHFFFAOYSA-N	284.279	1.513	30	1	CDEF	
CCc1ncnc2cc(OC[C@@H]3CO3)c(OC)cc12	5706963	ZTWHHVCHUZUNBI-VIFPVBQESA-N	260.293	1.978	30	1	CDEF	
COC1=CC(=O)c2c(C)cc(O)c3c2[C@@H]1[C@@H](OC)OC3=O	2356325436	OPOANDHJMNBGHO-DOMZBBRYSA-N	290.271	1.654	30	1	CDEF	
C=CC[C@H]1C[C@@](O)(C=CC(C)(C)O)C(OC)=CC1=O	2356436039	YLILXMIOQPWCOR-NHYWBVRUSA-N	266.337	1.740	30	1	CDEF	
Cc1cc(C)nc(/N=C(\N)NCCc2ccncc2)n1	28377356	JAVTXCWXCTWPOY-UHFFFAOYSA-N	270.340	1.267	30	1	CDEF	
C=C(C)[C@@H]1C[C@@H]2O[C@]2(C)[C@@H](O)CCC2=C[C@H]1OC2=O	2356815156	CPFLMSNETHBDAH-WHRXGGIHSA-N	264.321	1.733	30	1	CDEF	
COCC#Cc1cncc(OC[C@@H]2CCCN2C)c1	71294471	VHMUGOKNDFSDJF-AWEZNQCLSA-N	260.337	1.553	30	1	CDEF	
CSc1ccc(C/C(=N\O)C(=O)NCCS)cc1	44091366	MNDILBCXGQBZIU-SDNWHVSQSA-N	284.406	1.827	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)C=CC(=O)[C@]3(C)CC[C@H]12	238732617	NGPDZEACIWDCKX-FVQLFGEKSA-N	264.321	1.470	30	1	CDEF	
C=C1[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)O	238746004	FUNBBILLRNYBAX-HMCVKIDRSA-N	266.337	1.262	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](O)C=C(C)CCC1=O	254134158	VHFDUPDINCLGLT-IHRRRGAJSA-N	262.305	1.701	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@@]13OC(=O)C[C@H]1[C@@]23C	105481769	XCWJSHURQAZVSN-WMXYHXFMSA-N	262.305	1.836	30	1	CDEF	
O=C1C=C[C@]23C[C@@H](COC2=C1)Cc1cc(O)c(O)cc13	103032184	MWZVKQTWQQAZKC-XXFAHNHDSA-N	270.284	1.951	30	1	CDEF	
COC1=CC(=O)[C@H]2[C@H]3COc4ccccc4[C@H]3[C@@H]2C1=O	102932667	YTIXKXBJSQXELS-MOZUYYIMSA-N	270.284	1.707	30	1	CDEF	
C=C1[C@H](O)C[C@H]2[C@@H](C)C[C@H](O)[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@@H]12	100776951	IBIJTDJAWRYXRF-HMJJGOFASA-N	266.337	1.118	30	1	CDEF	endogenous,in-man
O/N=C\c1cccc[n+]1C/C=C/C[n+]1ccccc1/C=N/O	28568121	WNSGUSRQUHFVTG-AATRIKPKSA-P	298.346	1.134	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@H](O)[C@H]12	2356624911	SYSSJSZLJSTGFH-WHRXGGIHSA-N	264.321	1.733	30	1	CDEF	
C=C1CO[C@]2(OC)C=C3C=C[C@H](O)[C@H](C)[C@]3(C)C[C@]12O	2356789489	DJBCVNOYQWMAPV-VLVIQNCWSA-N	278.348	1.550	30	1	CDEF	
CC1=CC[C@@H]2[C@](C)(CC1=O)C[C@H](O)[C@]2(O)C(C)(C)O	2356793489	HGXIUSBHSULDLH-OSRDXIQISA-N	268.353	1.185	30	1	CDEF	
CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1ccccn1	40896389	GSLSWBGMFHKOFM-RYUDHWBXSA-N	290.342	1.369	30	1	CDEF	
Cc1cccc(/C(=N\NC(N)=S)c2ccccc2)n1	95591484	GJPCGWCFCCBFOU-LGMDPLHJSA-N	270.361	1.976	30	1	CDEF	
COc1cc(/C=N\O)nc(-c2ccccn2)c1OC	238779435	WZBOHQZLZFLYKP-NVNXTCNLSA-N	259.265	1.969	30	1	CDEF	
Cc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1[C@@]2(C)O	299840876	ZWFSAPGIWKDXJK-KRWDZBQOSA-N	295.342	1.645	30	1	CDEF	
C[C@@H]1C[C@@H]2O[C@]23[C@@H]1[C@@H]1[C@H](CC(=O)[C@]3(C)O)C1(C)C	2356442784	OZJVHMLGFANRRV-XRPQCWEZSA-N	250.338	1.776	30	1	CDEF	
CN(C)CCCCCCCC(=O)N(O)CCC(=O)O	58547814	VZELDRBWRCFHLF-UHFFFAOYSA-N	274.361	1.581	30	1	CDEF	
C=CCc1cc(Cc2cnc(N)nc2N)cc(OC)c1O	29570303	MYPWSRSRUZNFDA-UHFFFAOYSA-N	286.335	1.675	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)[C@@H](O)C[C@H]12	2356545317	QKQGXZIVYKJKBQ-HZSPNIEDSA-N	264.321	1.494	30	1	CDEF	
O=C(NO)[C@@H]1COC(c2ccccc2OC(F)(F)F)=N1	26844912	JFIRSYICQKMINS-ZETCQYMHSA-N	290.197	1.236	30	1	CDEF	
C#CCn1cnc2c(N)nc(C#CC3(O)CCCCC3)nc21	144150583	NZMIEQAZNOOYLX-UHFFFAOYSA-N	295.346	1.088	30	1	CDEF	
C[C@@H](NC(=O)c1ccc(C#CC2CC2)cn1)C(C)(C)O	96933594	XVZFYWJOPRQQCI-LLVKDONJSA-N	272.348	1.732	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@H]2C[C@H](O)C(C)=C[C@H]21	238736513	YMCUJJNBPMHFGO-YGJAXBLXSA-N	280.364	1.820	30	1	CDEF	
C[C@@H](CS)C(=O)N(CC(=O)O)[C@@H]1C[C@H]2CC[C@H]1C2	253691513	USAXCUHSDRCEKI-XWLWVQCSSA-N	271.382	1.654	30	1	CDEF	
C[C@H](F)[C@H](N)c1nc2cc(Cl)nc(C#N)c2[nH]1	587122980	HFBDYMZEFBQKFN-NVNXEXLPSA-N	253.668	1.841	30	1	CDEF	
Cc1sc2c(c1C)CCN[C@@H]2[C@@H](C=O)[N+](=O)[O-]	963011340	PIWVNUQJLDAMMF-NXEZZACHSA-N	254.311	1.396	30	1	CDEF	
C=CCSC1=CC(=O)C(N[C@H]2CC[C@@H](N)CC2)=CC1=O	1857536865	MERWXCUZEFGNHZ-PHIMTYICSA-N	292.404	1.685	30	1	CDEF	
CC(C)(CCC#N)CCn1cnc2c(=O)[nH]c(N)nc21	13735772	AWDFTSRKFYMKCG-UHFFFAOYSA-N	274.328	1.422	30	1	CDEF	
COc1cc(C=O)ccc1NC(=O)Nc1cnc(C#N)cn1	14956207	CDGIKPAPLWNDJU-UHFFFAOYSA-N	297.274	1.813	30	1	CDEF	
COC(C[C@@H]1O[C@@H]1[C@H](O)[C@@H](C)OCc1ccccc1)OC	15934703	SUCMYWUMZFCVRZ-JMGFVUJMSA-N	296.363	1.729	30	3	CDEF	
COC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1	1645904	UABVIHGPHXDZKO-UHFFFAOYSA-N	271.272	1.520	30	1	CDEF	
COC1=CC(=O)c2c(c(CO)c3n2C[C@H]2C[C@H]32)C1=O	100826877	JFOGNEWHZPEIPN-RQJHMYQMSA-N	259.261	1.007	30	1	CDEF	
O=C(O)C1=C(N[C@@H]2C[C@@H]2c2ccc(Cl)cc2)OCC1=O	29555607	BJPWCTDFPQXRAE-NXEZZACHSA-N	293.706	1.681	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)[C@@H](C1)C(C)=CC(=O)[C@@H]2O	2356393212	CRFWXWCXVKSPOS-MPXAEWJHSA-N	264.321	1.940	30	1	CDEF	
CC#CC#CC=C1C=C[C@]2(OC=C[C@@H]2OC(C)=O)O1	2356587080	XQVRVLVORPSYNU-GJZGRUSLSA-N	256.257	1.655	30	1	CDEF	
CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@@H]3O[C@@H]3CCN21	2356593777	WGALLPIJABPILU-ZBURPKILSA-N	291.391	1.235	30	1	CDEF	
N#Cc1cccc(-c2ccccc2C[S@](=O)CC(N)=O)c1	35856754	WMWQIFOKHQBCTA-OAQYLSRUSA-N	298.367	1.959	30	1	CDEF	
CCCNC(=O)N1[C@@H](C#N)[C@@H](c2ccccc2)[C@@H]1CO	95897564	PAHYLSVTVDSHBE-MELADBBJSA-N	273.336	1.458	30	1	CDEF	
O=C(NO)c1cnc(NC2(c3cccs3)CC2)nc1	145977426	NMHZYDVFVXUHGB-UHFFFAOYSA-N	276.321	1.758	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C3[C@@H](O)C[C@@](C)(O)[C@@H]3C[C@H]12	96929779	GOEWWYIACSNKQO-BJIWRROBSA-N	264.321	1.326	30	1	CDEF	
C=C1[C@H](O)CC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12	13320716	VITHJONQLOCSGP-BTQDYEIMSA-N	264.321	1.676	30	1	CDEF	
O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)c(O)c1	13638060	HDMQKADUFHATFZ-LZYBPNLTSA-N	281.271	1.873	30	1	CDEF	
N[C@@H](CCCC/N=C/[C@H]1C(=O)Nc2ccccc21)C(=O)O	169721071	XNYAAPXIZDCGEH-UQPWFBCGSA-N	289.335	1.375	30	1	CDEF	
CCCCCNC(=O)[C@H]1C(=O)N(O)C(=O)c2ccccc21	204599516	BFTSTMIKYFDXSX-LBPRGKRZSA-N	290.319	1.448	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)C[C@@H](O)C(=C)[C@H]21	6032307	CXFAEUSGWYVIJU-VPLWTHEFSA-N	264.321	1.182	30	1	CDEF	biogenic,in-vitro
Cc1cc(=O)[nH]c(SCCCCCC(=O)NO)n1	28527251	JSBDOLNLHFTQBT-UHFFFAOYSA-N	271.342	1.236	30	1	CDEF	
COc1ccc2oc(=O)c(C[C@H](C)C(=O)NO)cc2c1	28978997	ZKDYQMMAIWPWGK-QMMMGPOBSA-N	277.276	1.486	30	1	CDEF	
CCCC=CC=C[C@@H]1C[C@H](O)[C@H](O)C(=O)[C@@H]1C=O	2356583180	MHZVWXOKIRZLCJ-NMKXLXIOSA-N	252.310	1.025	30	1	CDEF	
CO[C@]12C=C3C=CC(=O)[C@@H](C)[C@@]3(C)C[C@@]1(O)[C@H](C)CO2	34063082	SFCGEIHSBRXLDW-YWCGQCRUSA-N	278.348	1.838	30	1	CDEF	
CC(C)[C@@H](C#N)NC(=O)[C@@H](N)Cc1cccs1	49032534	CCYQBXNKMZQPGV-WDEREUQCSA-N	251.355	1.282	30	1	CDEF	
O=C(NO)c1cnc(Nc2cc(F)cc(F)c2)nc1	145899101	JPUCLEVGSWEGDV-UHFFFAOYSA-N	266.207	1.617	30	1	CDEF	
COc1c2c(c(O)c3c1C(=O)C(C)=C(O)C3=O)OCO2	238781396	OOSWYTSUGOGTPC-UHFFFAOYSA-N	278.216	1.341	30	1	CDEF	
COc1ccc(/C=N/C2=NN3C(=O)CS[C@H]3S2)cc1	1857760717	UFDDQASCKDJJRO-DTCSVVGVSA-N	293.373	1.991	30	1	CDEF	
COc1cc(C)cc2c1C(=O)C(NC(C)=O)=CC2=O	1636567	HECGBFUXZSNBRG-UHFFFAOYSA-N	259.261	1.403	30	1	CDEF	
CSCC[C@@H](NC(=O)C1(CS)CCCC1)C(=O)O	26499685	HNVWSNMGQQKFFV-SECBINFHSA-N	291.438	1.799	30	1	CDEF	
CC=CC=CC(=O)C[C@H](O)[C@]1(C)OC(=O)C(C)=C1O	2356450227	MPGNEXMCCPAGHU-FZMZJTMJSA-N	266.293	1.586	30	1	CDEF	
C[C@@H]1CCC2=C(CO)C(=O)C[C@@H]3[C@H]([C@H]21)[C@]3(C)CO	2356674104	VLGRNQGKSPLWPJ-CPSKBLKCSA-N	250.338	1.539	30	1	CDEF	
CC(=O)[C@@]1(O)CCC(C)(C)[C@@]12C=C(O)C(=O)CC2	2356723351	FYMHINMBSOOGLD-KGLIPLIRSA-N	252.310	1.918	30	1	CDEF	
O=C1C=C2C[C@]3(O)CCc4c(ccc(O)c4O)C3=C2C=C1O	64664352	VEWALYSGQNANFX-QGZVFWFLSA-N	298.294	1.883	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@]1(C)CCCC(=C)[C@]21O	238733177	CMVJNYSIDKGGLC-XXUMUBMXSA-N	264.321	1.326	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@@H](O)/C=C(\C)CC[C@H]1O	238772630	AMBNTPYCDHUUJH-GFNKKNRCSA-N	266.337	1.572	30	1	CDEF	
COc1ccc2c(c1)[C@H](C(C=O)C=O)N[C@@H]1CC[C@@H]21	962999396	YAAYBKNPPXMKBP-CFVMTHIKSA-N	259.305	1.600	30	1	CDEF	
C=CCOc1ccc(C2=N[C@@H](C(=O)NO)CO2)cc1F	13474901	MSIFSMRUQDPBIB-SNVBAGLBSA-N	280.255	1.041	30	1	CDEF	
C#Cc1ccc([C@]2(c3ccccc3)NC(=O)NC2=O)cc1	13809307	OLLQMBQGLMFUIZ-KRWDZBQOSA-N	276.295	1.751	30	1	CDEF	
C=C(C(=O)O)[C@@H](CCCCCCOC(C)=O)C(=O)O	2356327851	KGTVAJSWHXHSPP-LLVKDONJSA-N	272.297	1.842	30	1	CDEF	
CC[C@H](C)C1=C(C)C2=CC(=O)C[C@H](O)[C@@]2(O)CO1	2356334288	CUFDODOOVIBUNP-ORUWWINDSA-N	252.310	1.328	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@]12O	2356385763	ZEJMFSMFHZMJCC-ONAWRNRTSA-N	264.321	1.614	30	1	CDEF	
CNCCCCCCCCC(=O)N(O)CCC(=O)OC	58547748	LPLFLSMTWYQPFW-UHFFFAOYSA-N	288.388	1.717	30	1	CDEF	
O=C1C(NCCN2CCCC2)=CC2=NCCc3c[nH]c1c32	26377379	JHZFKDUIUASFOF-UHFFFAOYSA-N	284.363	1.126	30	1	CDEF	
O=C1C=C[C@@]2(O)CC(=O)N(C(=O)C=Cc3ccccc3)[C@@H]2C1	2356434405	QCYNQLVLOBLZFY-RHSMWYFYSA-N	297.310	1.087	30	1	CDEF	
CC1=CC(=O)[C@H](O)[C@H](CO)[C@H]2CC(C)(C)[C@@H]2CC1	2356671219	RCNNSAWFPVOGAA-HKUMRIAESA-N	252.354	1.927	30	1	CDEF	
C(=N\NC1=NCCN1)\c1cccc2cc3cccnc3nc12	40510723	PKOJCHOPXZAVNL-JMIUGGIZSA-N	290.330	1.666	30	1	CDEF	
CC1=C(N)C(=O)C([C@@]2(C)CCC(=O)C2(C)C)=CC1=O	238786205	VYFCXJJUVVOWSV-OAHLLOKOSA-N	261.321	1.693	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=C[C@H](O)[C@@H]12	238768321	LHEKNORJBDXZLE-ISCIKXKRSA-N	264.321	1.038	30	1	CDEF	
CC1=C2C(=O)[C@]3(C)[C@@H](C)CCC[C@@H]3C[C@]2(O)OC1=O	238736979	KGJMYIPMYVREOZ-DSLLTWJKSA-N	264.321	1.964	30	1	CDEF	
C=C1[C@H]2[C@H]3OC(=O)[C@@H](C)[C@H]3[C@@H](O)C[C@@H](C)[C@H]2C[C@H]1O	257441980	IBIJTDJAWRYXRF-XZMXUQLISA-N	266.337	1.118	30	1	CDEF	endogenous,in-man
N#Cc1cccc2nc([C@H]3CSCC(=O)N3)[nH]c12	587043843	NXNBIGDQNNXHNA-SECBINFHSA-N	258.306	1.339	30	1	CDEF	
N#Cc1cc(F)ccc1-c1nc2ncnc(N)c2[nH]1	587158505	NGJFJOQSUJDRSV-UHFFFAOYSA-N	254.228	1.613	30	1	CDEF	
Cc1nc(NCCO)c(C#N)c2c1COC(C)(C)C2	13116326	JPHIFHKNDHNJCW-UHFFFAOYSA-N	261.325	1.517	30	3	CDEF	
CC1=CS[C@@](O)(c2ccc(C#N)cc2)c2noc(=O)n21	13475260	SZMOMVMESDMRCR-ZDUSSCGKSA-N	287.300	1.466	30	1	CDEF	
O=C(CCCCCNC(=O)c1ccc2cc[nH]c2c1)NO	13490053	BJEABGTWOJTGBE-UHFFFAOYSA-N	289.335	1.964	30	1	CDEF	
CC=C1[C@H]2Cc3nc(O)ccc3[C@@]1(N)C[C@]1(C)O[C@H]21	2356574934	UJZQEHWESNKDAA-LWFJWFQOSA-N	258.321	1.621	30	1	CDEF	
CCOC(=O)/N=C1\N[C@@H](c2ccc(CO)cc2)CN1C	27715677	GLMYHKHVHHEDOK-GFCCVEGCSA-N	277.324	1.268	30	1	CDEF	
CCCCCCCCN[C@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	36349044	LKPDQDJZDVIQEG-XLWJZTARSA-N	273.417	1.428	30	1	CDEF	
N#Cc1ccc(Oc2ccncc2S(N)(=O)=O)cc1	49807412	SUYXGHCYAUOKRH-UHFFFAOYSA-N	275.289	1.393	30	1	CDEF	in-vivo
C[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)CCC[C@@H](C=O)[C@@H]21	40865216	MQRHMIQHZYPICC-YWDFAVMRSA-N	266.337	1.550	30	1	CDEF	
CC(C)(CO)NCC1=C(O)C(=O)c2ccccc2C1=O	84619923	FLQBNESJVGPXKN-UHFFFAOYSA-N	275.304	1.238	30	1	CDEF	
COc1cc(O)c2c(c1O)C(=O)C(CC(C)=O)=C(O)C2=O	14761845	HMPGVRALVWKHOC-UHFFFAOYSA-N	292.243	1.277	30	1	CDEF	
CN1CCN([C@@H](C#N)c2cc3c(cc2Cl)OCO3)CC1	26829303	HCDBQSSNRMZPGP-LBPRGKRZSA-N	293.754	1.881	30	1	CDEF	
CN1C/C(=C\c2nccn2C)C(=O)/C(=C/c2nccn2C)C1	58590584	QFIJOWDZYYFWTF-QHKWOANTSA-N	297.362	1.135	30	1	CDEF	
CCOc1ccccc1C1=NO[C@@H](C(=O)NO)C1	103254161	SXXAIEUIWZRMLW-LLVKDONJSA-N	250.254	1.084	30	1	CDEF	
CSc1[nH]c2c3c1CCNC3=C(Cl)C(=O)C2=O	115614507	UFECCEGTVFXKLD-UHFFFAOYSA-N	268.725	1.555	30	1	CDEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@H](O)CC1=O	2356447684	AGPIUDYJZWWHMF-MRVWCRGKSA-N	262.305	1.701	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@H]2[C@@H]1CC[C@]2(C)O	2356661760	NYEKEFPURRCFLU-JVOIICGBSA-N	264.321	1.182	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CCC3=C[C@@H](OC3=O)[C@H]12	238752686	XASRCIGCTSZFAS-VNUHZKFNSA-N	276.288	1.277	30	1	CDEF	biogenic
C=C(C(=O)OC)[C@@H](/C=C1\C(=O)C=C[C@@]1(C)O)CCC(C)=O	13307325	GMTOICFVSYRGDZ-JMNAUKJMSA-N	292.331	1.517	30	1	CDEF	
CC1(C)C=CC(=O)[C@@]23C(=O)O[C@@H]4OCC(=CC[C@H]12)[C@H]43	14586974	CJZUKWREGMGONS-NYMYIZQJSA-N	260.289	1.614	30	1	CDEF	in-man
CCOC(=O)C(=O)/C=C/[C@@H](SCC)C(=O)OCC	169712694	DTTSMAGHVQOITF-QROSGCPLSA-N	274.338	1.360	30	1	CDEF	
CC#CC#C/C=C1/O[C@]2(CC[C@H](OC(C)=O)CO2)[C@@H]2O[C@H]12	1658908	ZDCLDOZKWHHBMR-BITWPSCUSA-N	288.299	1.133	30	1	CDEF	
CC1=C(P(=O)(O)O)C(=O)c2ccccc2C1=O	29463072	QNCUNTBYXVXDBR-UHFFFAOYSA-N	252.162	1.517	30	1	CDEF	
C/C=C/CCC[C@H](C)/C(O)=C1\C(=O)[C@@H]([C@@H](C)O)N(C)C1=O	101665611	DRDBTDHUTFJYHV-PXNIWIFMSA-N	295.379	1.972	30	1	CDEF	
O=C(C#Cc1ccccc1)N1C[C@@H]2CNC[C@@H](C2)C1	103257438	RGADHOBSHFNHIQ-GASCZTMLSA-N	254.333	1.106	30	1	CDEF	
CC1(C)CC(O)=C/C(=N/CCN2CCNCC2)C1	22782523	MUYYSDHKFJWMII-VBKFSLOCSA-N	251.374	1.595	30	1	CDEF	
COC[C@H](C)N/C(=N\O)c1cccnc1OCC(C)C	72101488	DTPAYEWTBNDGLR-NSHDSACASA-N	281.356	1.877	30	1	CDEF	
CCCCCCCN[C@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	36351317	ATSMWXUVNXRYAN-YHQUGGNUSA-N	259.390	1.038	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)(C)O)[C@H](O)[C@@H]12	138708068	QKBVORVZDRLDSS-NTASLKFISA-N	254.370	1.862	30	1	CDEF	
CC(=O)N(O)C[C@@H]1C[C@@]1(c1ccccc1)P(=O)(O)O	40763470	DKLANOGEGNSBII-RYUDHWBXSA-N	285.236	1.317	30	1	CDEF	
CCCCCCCCCCN1C[C@@H](O)[C@@H](O)[C@@H](O)C1=O	49877680	AJVIZOMIDNOVIX-MGPQQGTHSA-N	287.400	1.052	30	1	CDEF	
O=C(O)C[C@H]1CC(=O)C2=Cc3c(O)cc(O)cc3O[C@@H]21	238734380	UACPZHANTSZJDS-RWBAJPLHSA-N	276.244	1.306	30	1	CDEF	
O=N[C@H](Cc1ccc(F)cc1)C(=O)NCCS	169727915	XLGZILTYAMAFIV-SNVBAGLBSA-N	256.302	1.549	30	1	CDEF	
O=C1C(CO)=CC(=O)c2c1cc1ccccc1c2O	14455093	WGCGFUKYNXWJMM-UHFFFAOYSA-N	254.241	1.843	30	1	CDEF	
O=C1CCCC2=C1[C@H](c1ccco1)[C@@H]1C(=O)NNC1=N2	1857597299	LBLFAVADWBXPIN-RYUDHWBXSA-N	271.276	1.033	30	1	CDEF	
CCOC(=O)C1=C(N2CCCC2)C(=O)[C@H](C(=O)OCC)C1	6002863	XKEOTYLWAPSOPX-LLVKDONJSA-N	295.335	1.052	30	1	CDEF	
NC(N)=NC(=O)c1ccc(-c2nc3ccccc3[nH]2)cc1	28819093	RAYGWMJYTDFZDD-UHFFFAOYSA-N	279.303	1.644	30	1	CDEF	in-vivo
C=CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN	29047216	GNGXSMDBVKAQSC-GOEBONIOSA-N	258.365	1.938	30	1	CDEF	
C=C(C)[C@]1(O)CC[C@@]23CO[C@@H](C2)[C@@](O)(C(=O)O)CC[C@H]13	2356857769	SMLOBFXLRPFWMO-XSXPHNMFSA-N	282.336	1.088	30	1	CDEF	
O=C(/C=C1/C=CC(=O)O1)COC(=O)c1ccccc1	32303209	RMGZBKKDFZICCQ-WQLSENKSSA-N	258.229	1.409	30	1	CDEF	biogenic,in-vitro
CCCCC(=O)Nc1ccc2c(c1)C(=O)N(O)C(=O)C2	40834786	MHBGJGVGZMBNMH-UHFFFAOYSA-N	276.292	1.729	30	1	CDEF	
Cc1ccccc1NC(=O)CCCCC(=O)NO	49067189	BUBGRWCYPBJWRL-UHFFFAOYSA-N	250.298	1.999	30	1	CDEF	in-vivo
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	238763142	DZESPMMROLVXTM-OEOBOFROSA-N	262.305	1.390	30	1	CDEF	biogenic
C[C@@H]1[C@@H](O)C(=O)C2=C(CCC2)[C@]12C(=O)N(C)c1ccccc12	299825394	XYZWUTVMGFJRHN-QEIWDELWSA-N	297.354	1.961	30	1	CDEF	
N#Cc1nc2nc(-c3c(N)cccc3O)[nH]c2nc1C#N	587250323	MSULVCCFUYXCCA-UHFFFAOYSA-N	277.247	1.051	30	1	CDEF	
C=C1C[C@@H]2OC[C@H](COC)[C@@H]2[C@H](O)C=C(C)CC[C@@H]1O	2356414134	PNQDQJRAVDOZML-ARKGTOAJSA-N	282.380	1.672	30	1	CDEF	
NC1=NN(c2ccccc2)C(=O)/C1=N/Nc1ccc(F)cc1	108379798	SKURUPKKZCOSDO-CPNJWEJPSA-N	297.293	1.913	30	3	CDEF	
O=C(C#Cc1cccc(F)c1)N1C[C@@H]2CNC[C@@H](C2)C1	103239139	VLWDSPYXIAIIEI-OKILXGFUSA-N	272.323	1.245	30	1	CDEF	
C=C(C#CC1=C[C@H](O)[C@@H](OC)C(=O)[C@H]1O)CCC=C(C)C	2356671215	RCJFBFLKNJWIDL-YQQAZPJKSA-N	290.359	1.538	30	1	CDEF	
C=C1C(=O)C[C@H]2C(=O)[C@@](C)(O)CC/C=C(\C)C(=O)C[C@@H]12	31901372	NGDGGQBNWUIJEF-GAXZZXCKSA-N	276.332	1.767	30	1	CDEF	
O=C(CCSc1nc(-c2ccccc2)cc(=O)[nH]1)NO	35050427	WNPFBIDOQFZHQF-UHFFFAOYSA-N	291.332	1.425	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]21	238787233	YGMIBVIKXJJQQJ-AFKJJTKZSA-N	262.305	1.246	30	1	CDEF	
CCOC(=O)Cc1nc2cc(Cl)nc(C#N)c2[nH]1	587777320	CQTPAHDGUFZTBQ-UHFFFAOYSA-N	264.672	1.589	30	1	CDEF	
N#Cc1cc(-c2nc3cnnc(O)c3[nH]2)ccc1N	587249532	NRLLHORUQFJULB-UHFFFAOYSA-N	252.237	1.179	30	1	CDEF	
C[C@H](CCc1nc2nc(C#N)c(C#N)nc2[nH]1)CC(=O)O	587963145	OSNNEGUXZOMJEU-SSDOTTSWSA-N	284.279	1.140	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(CN(C)C(C)=CC1=O)[C@@H](C2)C3=O	587438827	RJHWVBYTOAYJQJ-YVEFUNNKSA-N	299.326	1.600	30	1	CDEF	
CC(=O)O[C@H]1[C@H]2O[C@@H](CC(C)=CC2=O)[C@]1(O)C=C(C)C	1857635426	RBLLGYVUOCOUHC-ZQDZILKHSA-N	280.320	1.302	30	1	CDEF	
Cc1cc(O)nc(=O)n1/C(=N\O)c1ccc(F)cc1	1857773914	FLEHHNDXPAYKGO-PTNGSMBKSA-N	263.228	1.081	30	1	CDEF	
CC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCCC1	13687403	JNXUTOXLAZWYBQ-BETUJISGSA-N	274.368	1.706	30	1	CDEF	
CN1C(=O)N(C)[C@@H]2[C@H]1NC(=O)N2/N=C/C=C/c1ccccc1	1857643376	JVDDFCFRSFJJSE-RBIUBFEHSA-N	299.334	1.360	30	1	CDEF	
C#CCOc1c(C(=O)OCC)c(=O)n(C)c2ccccc12	1623093	XDEZMBRUWBJTQN-UHFFFAOYSA-N	285.299	1.727	30	1	CDEF	
CC1(C)CC2=C(C(=O)O[C@H]3CC(=O)C(C)(C)[C@H]23)C1=O	2356382381	YPJVNNBPZVIFLM-GZMMTYOYSA-N	262.305	1.823	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@H]12	28537087	ZVLOPMNVFLSSAA-GZFAGSBRSA-N	262.305	1.246	30	1	CDEF	
O=C(C[C@H]1Sc2ccccc2N(CC2CC2)C1=O)NO	29254437	WMVRMIAIBUYQAH-GFCCVEGCSA-N	292.360	1.799	30	1	CDEF	
N#C[C@@H]1CSCN1C(=O)[C@H](N)C1CCCCC1	26664150	UXXRIPBYXVPMBC-GHMZBOCLSA-N	253.371	1.319	30	1	CDEF	
C[C@H]1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@@H]21	26490575	ICKWITMQEROMDG-MFTKWVFRSA-N	264.321	1.326	30	1	CDEF	
N#CCn1ncn(-c2nc(-c3ccsc3)cs2)c1=O	73161551	NLNFYDGHJFRJPC-UHFFFAOYSA-N	289.345	1.743	30	1	CDEF	
C#C[C@]1(O)C(=O)Nc2ccc(-c3c(C)noc3C)cc21	219534177	XSKZXJRSOIGJJS-OAHLLOKOSA-N	268.272	1.731	30	1	CDEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@@H](O)OC(C)=C1	45285182	GFWTXOGXHJBKBI-HNNXBMFYSA-N	288.255	1.329	30	1	CDEF	
Cc1cc(=O)c2c(O)c3c(cc2o1)C(=O)C(=O)C=C3O	199661478	NPUXQAACUNUHIX-UHFFFAOYSA-N	272.212	1.471	30	1	CDEF	
CCCNC(=O)N1[C@H](CO)[C@H](c2ccccc2)[C@@H]1C#N	95897567	PAHYLSVTVDSHBE-BFHYXJOUSA-N	273.336	1.458	30	1	CDEF	
N#Cc1cc2nc([C@@H]3CSCC(=O)N3)[nH]c2cc1C#N	587042729	FCYVGDNRDHVBGX-NSHDSACASA-N	283.316	1.210	30	1	CDEF	
C[C@@H]1CCCC[C@H]2C(=O)C=C[C@H](O)[C@@H]2CC(=O)O1	14852761	WTQWDNIIFGEBSZ-UZWSLXQKSA-N	252.310	1.614	30	1	CDEF	
CC(=O)Nc1cccc(C(=O)C[n+]2ccn(C)c2)c1	26380908	QRGCFQHLSNKVFV-UHFFFAOYSA-O	258.301	1.154	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@@]3(C)CC[C@H]12	2356472752	HUJLNUHHBACWHZ-NTASLKFISA-N	264.321	1.733	30	1	CDEF	
COc1cc(-c2ccccn2)nc(C=NO)c1OC	2356679169	IRBWJHIOLVLVMX-UHFFFAOYSA-N	259.265	1.969	30	1	CDEF	
Cc1ccc2occ(CC3=NO[S@](=O)N3)c2c1	34371918	XQFRIVNYSMWLNE-QGZVFWFLSA-N	250.279	1.796	30	1	CDEF	
CCCN(C)CCCCC(=O)N(O)CCC(=O)O	473107732	JZCDGXAGZDVQKZ-UHFFFAOYSA-N	260.334	1.191	30	1	CDEF	
CC1=NN(C(N)=S)C(=O)/C1=N\Nc1ccccc1C	100150381	VZILUAMEHJTLPE-GDNBJRDFSA-N	275.337	1.225	30	3	CDEF	
C#CC/N=C(/CCSCc1nc[nH]c1C)NC#N	27982213	BVGNUCLJLOAPBE-UHFFFAOYSA-N	261.354	1.444	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccco1	2356300600	QZOWFPRRCLIBFP-AGIUHOORSA-N	258.321	1.353	30	1	CDEF	
C=C1C(=O)CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@H]1O	2356493444	TWDWHZLPWNJPES-IMJCEVDSSA-N	264.321	1.781	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](O)[C@H](O)[C@@H]12	2356565845	NNLKMZXSOLUXBB-ZOBORPQBSA-N	264.321	1.492	30	1	CDEF	
CN(C[C@H]1CCCN1c1ncnc2[nH]ccc12)C(=O)CC#N	1911574091	KMENLUUDFPSUNT-LLVKDONJSA-N	298.350	1.299	30	1	CDEF	
C/C=C/C#CC#CC#C/C=C/[C@H](COC(C)=O)OC(C)=O	238764609	IAORFJAAGNUVLG-HJBGXBGBSA-N	284.311	1.624	30	1	CDEF	
Cc1ccccc1C(=O)NOCCCCCC(=O)NO	95594911	WLOLZXGWYRTLJF-UHFFFAOYSA-N	280.324	1.722	30	1	CDEF	
COC(=O)CC[C@H](N)c1nc2ccc(C#N)cc2[nH]1	587259795	MRFJFOUPOVTWIL-VIFPVBQESA-N	258.281	1.388	30	1	CDEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@H](c1ccccn1)C2	13474728	SHBYTXVPVDGJML-PZWTZLACSA-N	294.362	1.493	30	1	CDEF	
CC(C)NC(=N)N/C(N)=N\OCCCOc1ccccc1	27305985	MZAZKVFXIDRUIM-UHFFFAOYSA-N	293.371	1.224	30	1	CDEF	
C=C1C(=O)OC[C@@H]2C(C(=O)O)=C[C@@H]3[C@@H](C)C(C)=C[C@]123	105241606	CRWVSJINJPKGIZ-FISKEMEKSA-N	260.289	1.939	30	3	CDEF	
CCCCCCCCN(O)N[C@H](COC)[C@H](C)O	2356874171	YTOSQZCWPSINPI-QWHCGFSZSA-N	262.394	1.939	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)C=CC(=C)[C@]3(O)C[C@H]12	238753622	PBSYVAMQYVABDV-RKEKIRQTSA-N	262.305	1.102	30	1	CDEF	
C=C(CN(C)C)c1nc2ccc(N3CCN(C)CC3)cc2[nH]1	587190668	MNPLNNWKVGSDKQ-UHFFFAOYSA-N	299.422	1.890	30	1	CDEF	
COc1ccc(-n2c(O)cc3c(N)c(C#N)c(N)nc32)cc1	957986645	XKUUUHOWABYURZ-UHFFFAOYSA-N	295.302	1.776	30	1	CDEF	
C=C1CC[C@]2(O)[C@@H]1CC1=C(C)C(=O)OC1=C[C@]2(C)O	13325970	PKKHULQWBUJYHR-UGFHNGPFSA-N	262.305	1.596	30	1	CDEF	
C=CCSc1nc(=O)c(CC)c(O)n1CC=C	103541282	JVKBZTGLDCAFDH-UHFFFAOYSA-N	252.339	1.975	30	1	CDEF	
COc1ccc(Br)c(/C=N/n2cnnc2)c1O	1911578099	QLIFWUPPQXFAKT-LNKIKWGQSA-N	297.112	1.637	30	1	CDEF	
CC(=O)c1c(O)cc2c(c1O)C(=O)C(O)=C(O)C2=O	85637743	IVDYLLSBDJDALJ-UHFFFAOYSA-N	264.189	1.007	30	1	CDEF	
CNc1c(C#N)n(O)c2cc(Cl)ccc2[n+]1=O	377820005	BVHLHQJGCDBSSB-UHFFFAOYSA-N	251.653	1.360	30	1	CDEF	
CN(C)/C=C/C(=O)c1cccc(C(=O)/C=C/N(C)C)n1	1632284	SGWRTZRVJHNLMG-GFULKKFKSA-N	273.336	1.598	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@](C)(O)C(CC[C@H](C)O)=CC[C@H]12	15116626	KXWQQQVNKKCKIP-XRFFLINXSA-N	266.337	1.716	30	1	CDEF	
C=C[C@@H]1C[C@](C)(CO)CC1=C(CO)[C@H]1COC(=O)C1	2356323857	FLNOAXNYNKMHMJ-HFAKWTLXSA-N	266.337	1.433	30	1	CDEF	
NC1=NC=C(c2ccccc2)/C(=C2/C=CC(=O)C=C2O)N1	100544094	ZYRCUIBWLUHZBZ-NTCAYCPXSA-N	279.299	1.780	30	3	CDEF	
C=CCN1[C@@H]2CN(C(C)=O)C[C@H]1[C@@H]2c1ccccc1	100082439	RUSCARLNSMRXPC-MUJYYYPQSA-N	256.349	1.871	30	1	CDEF	
CC=CC=CC(=O)C[C@H](O)[C@@]1(C)OC(=O)C(C)=C1O	2356450229	MPGNEXMCCPAGHU-SMDDNHRTSA-N	266.293	1.586	30	1	CDEF	
CCC(=O)N(O)C[C@H](Cc1ccccc1)C(=O)O	27748741	NTLCBKAAVMURGA-NSHDSACASA-N	251.282	1.558	30	1	CDEF	
C=C1C(=O)O[C@@]23C[C@H]1[C@H](O)C[C@H](C)[C@H]2CC[C@]3(C)O	2356686691	PATRHAXJDHVMQW-CNXWBHJKSA-N	266.337	1.406	30	1	CDEF	
COCCN1C(=O)[C@H](CC(=O)NO)Sc2ccccc21	29244226	OFOKZPXQVSKVGW-NSHDSACASA-N	296.348	1.036	30	1	CDEF	
CC(=O)O/C=C/C1=C(O)C(=O)c2ccccc2C1=O	40937777	ZBHPHZASMUPQBM-VOTSOKGWSA-N	258.229	1.955	30	1	CDEF	
N#Cc1ccc(NC(=O)c2cc3ccccn3n2)nc1	96911175	CEWCYYDKPCCDMK-UHFFFAOYSA-N	263.260	1.853	30	1	CDEF	
COCC(=O)Cc1nc2cc(C#N)c(C#N)cc2[nH]1	587562650	BDNJFCJCADEPHX-UHFFFAOYSA-N	254.249	1.064	30	1	CDEF	
N#Cc1cccc2nc(-c3c[nH]c(=N)nc3O)[nH]c12	587253221	FCJBONZBUQHGAC-UHFFFAOYSA-N	252.237	1.010	30	1	CDEF	
O=C1C=CC(=CNNC(=S)NCc2ccco2)C=C1	13126866	ZNINMCIMBDLHAP-UHFFFAOYSA-N	275.333	1.327	30	3	CDEF	
CN(CC#CCN1CCCC1)C(=O)CCCCCCN	27858003	YRYKHAXFOPZIGS-UHFFFAOYSA-N	279.428	1.453	30	1	CDEF	
N#Cc1cnc(SCC(=O)c2ccccc2)nc1N	421361	NLPSGIYLSFRILD-UHFFFAOYSA-N	270.317	1.905	30	3	CDEF	
CC(C)=CC(=O)C[C@H](C)[C@H]1C[C@H](O)[C@@](C)(O)[C@H]2O[C@@H]21	104375526	YFDIAFVTFRYMNI-LKAWMXSOSA-N	268.353	1.447	30	1	CDEF	in-man
O=C1C=CC=C/C1=C\NNC(=S)N[C@H]1C[C@H]2CC[C@H]1C2	100493088	VKTAECFZKTXBLH-MXMUKZBDSA-N	289.404	1.723	30	3	CDEF	
CC#CC#CC#CC=CC=C[C@H](COC(C)=O)OC(C)=O	2356468136	RHJDVJNWVZRHNY-QGZVFWFLSA-N	284.311	1.624	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(C)[C@H](O)C1	2356507815	HRMCVFBQTOJVQP-KSSRBEKFSA-N	266.337	1.011	30	1	CDEF	
CC=C(Cl)[C@]12O[C@]1(Cl)C(=O)C=C(OC)[C@@H]2O	2356690940	REDDCMGYPGBKPN-IVZWLZJFSA-N	265.092	1.307	30	1	CDEF	
O=C(O)[C@H]1[C@H]2CCCC[C@@H]2CN1C(=O)CCS	28097031	HPHVSYSJPIGHDU-WCABBAIRSA-N	257.355	1.408	30	1	CDEF	
COCC/N=C(\O)Cn1c(=O)oc2cc(Cl)ccc21	34860699	VLYBNBRLMPHTNQ-UHFFFAOYSA-N	284.699	1.851	30	1	CDEF	
Cc1ccc(N)cc1C#C[C@]1(O)CN2CCC1CC2	40917919	JOCVODMEOYQUNA-INIZCTEOSA-N	256.349	1.385	30	1	CDEF	
CCN(O)C(=O)CO[C@H](c1ccccc1)P(=O)(O)O	95553672	CFERQQCUDFKFDL-NSHDSACASA-N	289.224	1.117	30	1	CDEF	
COC(=O)c1cc(N=C2NC(=O)CS2)ccc1O	653723921	PCBRVSMCQANNHA-UHFFFAOYSA-N	266.278	1.029	30	1	CDEF	
CC#C[C@@](O)(C(=O)O[C@@H]1CCCN(C)C1)C1=CC=CCC1	5601262	OJQQONOUYPXIHS-WBVHZDCISA-N	289.375	1.655	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O)NO	1857602785	YQEOLWSMXGNTKB-SOFGYWHQSA-N	293.278	1.981	30	1	CDEF	
O=C1C=CC=C/C1=C\NNc1ccc([N+](=O)[O-])cn1	100565252	GFLCKHOXXATNER-VQHVLOKHSA-N	258.237	1.485	30	3	CDEF	
COC(=O)C(=O)/C=C(\O)c1ccc(Cl)c([N+](=O)[O-])c1	100841627	QPPPURFSYWVNOG-UITAMQMPSA-N	285.639	1.889	30	1	CDEF	
C=C1C(=O)C[C@H]2[C@H](O)[C@@](C)(O)CC/C=C(\C)C(=O)C[C@@H]12	102923010	WMEUFJZUIJWGOO-PCZSBANBSA-N	278.348	1.559	30	1	CDEF	
Clc1cc(/C=N\NC2=NCCN2)cc(Cl)n1	61688118	CLJRHBJTNCVLCV-RZNTYIFUSA-N	258.112	1.271	30	3	CDEF	
CC=CCCC[C@H](C)C(O)=C1C(=O)[C@@H]([C@@H](C)O)N(C)C1=O	2356643050	DRDBTDHUTFJYHV-DMDPSCGWSA-N	295.379	1.972	30	1	CDEF	
C=C1C[C@H](O)C[C@]2(C)C[C@@H]3OC(=O)[C@](C)(O)[C@@H]3C[C@@H]12	2356710281	XOUYHRFAEOZZQI-MDFWMIKMSA-N	266.337	1.406	30	1	CDEF	
C=C[C@](C)(O)C(=O)C[C@H]1C(C)(C)C(=O)C=C[C@]1(C)O	2356727254	LCXFSZISUNEVBL-LKTVYLICSA-N	266.337	1.415	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@@](O)(C(C)C)[C@H](O)[C@@H]12	71296000	CUHWMIOLJCBKOH-ARILJUKYSA-N	254.370	1.862	30	1	CDEF	in-vitro
COc1ccncc1C1=NN=C(O)/C1=N\Nc1cccnc1	49032914	XDEVAFMFHICSTO-UHFFFAOYSA-N	296.290	1.628	30	1	CDEF	
CC1(C)CC(=O)C2=C(C[C@]3(O)C[C@H](C(C)(C)O)O[C@H]3C2)O1	40881222	SZJDSGYDVCCKMU-ZENOOKHLSA-N	296.363	1.462	30	1	CDEF	
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)[C@H](O)OC(C)=C1	45285180	GFWTXOGXHJBKBI-OAHLLOKOSA-N	288.255	1.329	30	1	CDEF	
CC(=O)O[C@H]1C[C@H](C)[C@@]2(C)[C@@H](C(C)=O)C(=O)CC[C@@]23O[C@@H]13	140522548	IKBJPCBQVRRWBQ-DZCWXNLFSA-N	294.347	1.670	30	1	CDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@H](O)C[C@@H]12	238744040	FHYQPZNZWJKLKK-HGVZAONGSA-N	264.321	1.038	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C\[C@H](O)/C=C(/C)C[C@@H](O)[C@@H]12	238738883	DUDNGOIZUFKVBJ-JMKHOQJISA-N	264.321	1.492	30	1	CDEF	
O=CC1c2cccc(O)c2C(=O)c2c(O)cccc21	13606541	FWCOAJXDEALEDN-UHFFFAOYSA-N	254.241	1.973	30	1	CDEF	
CCS(=O)(=O)N1C[C@H]2C[C@@]23C1=CC(=O)c1ccccc13	27736383	NZVWINWZSGDZAN-MEBBXXQBSA-N	289.356	1.690	30	1	CDEF	
C=C1CC[C@@H]2C(C)=CC[C@@H]3[C@H](OC(=O)[C@@]3(O)CO)[C@@H]12	2356571699	ZLYAGNQILGTOEV-DGMCESFYSA-N	264.321	1.184	30	1	CDEF	
COc1cccc2c1C(=O)C1=C(C2=O)[C@H](O)[C@H](C)O[C@H]1C	2356604277	WKNIPFDPSCAKRN-RDOZXCAGSA-N	288.299	1.539	30	1	CDEF	
C=CCn1ncc2cnc(Cc3ccccc3)n2c1=O	29412022	NPWHIFFOSAKFJP-UHFFFAOYSA-N	266.304	1.668	30	1	CDEF	
CC1(C)O[C@@H]1COC(=O)c1ccc2c(c1)OCO2	2356693640	MNCWBEWAQSHYLH-LLVKDONJSA-N	250.250	1.750	30	1	CDEF	
CCCC[C@H](OC)[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)O	2356794109	KXYXPXAOQHIJFC-HUBLWGQQSA-N	284.352	1.933	30	1	CDEF	
CC1=C[C@@H]2O[C@]23C1=CC1=C(C)C(=O)O[C@]1(N)C[C@@H]3C	2356797963	ORCDNSKNLDVBMC-SVKVFRCMSA-N	259.305	1.578	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(C)=C1C(=O)C=C(C)[C@@H]12	85890818	CXVHWWVANOUFMF-QPPBUOOMSA-N	260.289	1.311	30	1	CDEF	
C[C@H]1[C@@H]2C(=O)C(C(C)(C)O)=C[C@]23O[C@@]1(O)CC[C@H]3C	84713495	MKHDBFQTIUPTFT-DXMNWHDFSA-N	266.337	1.406	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3CC[C@](C)(O)[C@]3(O)C[C@H]12	143604922	WEHLZWJUGYFTKK-FPBWHMEOSA-N	266.337	1.406	30	1	CDEF	
C=C1C[C@@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O)C[C@@H]12	238757762	LWHRXFOPIDTJSG-SYCKNICUSA-N	266.337	1.118	30	1	CDEF	
C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](C=O)CC[C@H]1O	238774686	XGGAGMDNSJNIHH-ALJROXPASA-N	266.337	1.550	30	1	CDEF	
N=c1nc(O)c2nc(C=NOCc3ccccc3)[nH]c2[nH]1	587192681	ZDKDRGBDLTXOGW-UHFFFAOYSA-N	284.279	1.022	30	1	CDEF	
O=C1CCC(=O)N1[C@H](C#CCN1CCCC1)c1ccccc1	13448127	XYIJOTOXQIJOIN-MRXNPFEDSA-N	296.370	1.976	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@]3(O)CCC(=O)[C@]3(C)C[C@@H]12	14501226	JPWMRQZYTCWJHW-JENWIEIFSA-N	264.321	1.614	30	1	CDEF	
CC(C)(C)NC[C@@H](O)CON=C(C1CC1)C1CC1	28755918	FLNWZZIIHDRLFB-GFCCVEGCSA-N	254.374	1.928	30	1	CDEF	
Cn1cc2c3c1C(=O)C1=C(NCCS1)C3=NCC2	29131717	XYRXNWDJEIDMOS-UHFFFAOYSA-N	259.334	1.115	30	1	CDEF	
O=C1C(NCCc2ccccc2)=CC2=NCCn3cnc1c32	28710317	STRAWHKZWAIIBV-UHFFFAOYSA-N	292.342	1.598	30	1	CDEF	
CC[C@@H](C)C1=C(c2ccc(O)cc2)C(=O)N(O)C1=O	2356782403	FBARMPCBQPKRTR-MRVPVSSYSA-N	261.277	1.950	30	1	CDEF	
C=C(C(=O)OC)[C@@H](/C=C1/C(=O)C=C[C@]1(C)O)CCC(C)=O	38817456	GMTOICFVSYRGDZ-VRWPGVAASA-N	292.331	1.517	30	1	CDEF	
CC(C)N(CCO)CCC(=O)c1ccc(C#N)cc1	45337147	XPAYSNVEQQMHCB-UHFFFAOYSA-N	260.337	1.834	30	1	CDEF	
Cc1cc(C)n2nc(N3CCOCC3)c(C#N)c2n1	96928790	FOXRYGOTCBAYIB-UHFFFAOYSA-N	257.297	1.054	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(COC=CC1=O)O2	587412780	OUOXWDBIGQVCMA-CQSZACIVSA-N	259.261	1.394	30	1	CDEF	
N#Cc1nc2nc(-c3cc(F)c(N)c(F)c3)[nH]c2nc1C#N	587134256	CYXYZNAJGAKOSQ-UHFFFAOYSA-N	297.228	1.624	30	1	CDEF	
C=C(Nc1ccccc1N)[C@H]1C(=O)N(O)C(=O)C=C1C	957689751	QYDNYSBHGWXXJY-ZDUSSCGKSA-N	273.292	1.515	30	1	CDEF	
CCCCCCCn1cc(C(=O)N2CCNCC2)nn1	1772619251	JTAXXIGQFMKXQH-UHFFFAOYSA-N	279.388	1.294	30	1	CDEF	
O=C(CCCCCCO)C[C@@H]1CC2=C(CC[C@H](O)C2=O)O1	2356325073	MPEOJJODDUIQBZ-OCCSQVGLSA-N	296.363	1.655	30	1	CDEF	
C=C1[C@H](CO)[C@H]2[C@H](C(C)C)CC[C@@]1(CO)[C@@H]2CO	2356470540	FEEAESAOPLNJIX-AHDPXTMNSA-N	254.370	1.434	30	1	CDEF	
C=CC1([C@@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCC1	28457299	XRSXFIGDFPLGOG-VOAKCMCISA-N	259.353	1.573	30	1	CDEF	
COC(=O)C1=C(C)O[C@@](C)(C=CCC[C@@H](C)O)C1=O	2356618316	MZNXCQWXVAGCJY-OTYXRUKQSA-N	268.309	1.509	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C[C@H](O)C3=C(C)C[C@H](O)[C@H]12	2356718269	PHEJDEZIDONUKJ-TXFQPVFDSA-N	262.305	1.246	30	1	CDEF	
C#CCO[P@](C)(=O)O[C@@H](C(=O)OC)C(F)(F)F	73402728	OEFVRNNHTUIANX-HQRLLJBISA-N	274.131	1.580	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@]13OC(=O)C[C@H]1[C@@]23C	195473942	XCWJSHURQAZVSN-YNTKDLOWSA-N	262.305	1.836	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3CCC(=O)[C@@]3(C)[C@@H](O)[C@H]12	238755040	IOUNDPHKKPZPKB-USGJNCQESA-N	264.321	1.470	30	1	CDEF	
O=C1N/C(=C/C(=O)C(F)(F)F)Nc2ccccc21	957611478	OXQZZAPUYMVDJF-WEVVVXLNSA-N	256.183	1.815	30	1	CDEF	
Cc1cccc(C)c1CNc1ncc(C(=O)NO)cn1	166766418	ITGFESVINBPVGX-UHFFFAOYSA-N	272.308	1.825	30	1	CDEF	
C#Cc1cc(Oc2cnc(N)nc2N)c(CC)cc1OC	167880480	PBZZUXAHWSCMBG-UHFFFAOYSA-N	284.319	1.986	30	1	CDEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@@](C)(O)[C@@H]2C1	2356369070	PSHNMGVOBQLADD-JNWWKETESA-N	254.370	1.862	30	1	CDEF	
C=C1C(=O)C[C@H]2[C@H](O)[C@](C)(O)CC/C=C(\C)C(=O)C[C@@H]12	102923008	WMEUFJZUIJWGOO-ASTDVICWSA-N	278.348	1.559	30	1	CDEF	
O=C/C(=N/Nc1ccccc1)C(=O)c1ccncc1	100438995	ZZDNGTPVVJMDGJ-LGMDPLHJSA-N	253.261	1.931	30	1	CDEF	
Cc1nc(OC[C@@H](O)CNC(C)(C)C)c(C#N)s1	27754257	FSYWPCAQDYTSDE-VIFPVBQESA-N	269.370	1.451	30	1	CDEF	
CC1=CC(=O)C=C(C)C12CC[C@H]([C@@](C)(O)CO)C2	2356491482	JWSOTJCYVRGQGC-JSGCOSHPSA-N	250.338	1.992	30	1	CDEF	
Cc1ccc(NC(=O)CCCCC(=O)NO)cc1	49072080	VUUHXDZTBBCMIT-UHFFFAOYSA-N	250.298	1.999	30	1	CDEF	in-vivo
N#Cc1ccc(OCCCCCn2ccc(=O)[nH]c2=O)cc1	96906994	UEJDSNREHGRQGO-UHFFFAOYSA-N	299.330	1.658	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C[C@@H](O)C[C@](C)(O)[C@@H]2C1	142063854	ZVJCVPQIEVSWAD-FPVZYODXSA-N	268.353	1.956	30	1	CDEF	
COC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@H](C)[C@]1(O)C=CC(=O)[C@]21C	238766294	TXAXADLFLKZOFL-WOKFAWRRSA-N	294.347	1.097	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H]4O[C@@H]4[C@@H](O)[C@]3(C)C[C@@H]12	263614877	XPNBRTWIMIGGMT-QCTQVRMCSA-N	264.321	1.279	30	1	CDEF	in-vitro
C=C(CN(C)C)c1nc2c(S)nc(S)nc2[nH]1	587189719	DCFXHYUDHDVSQP-UHFFFAOYSA-N	267.383	1.505	30	1	CDEF	
COc1ccc(O)c(/C(C)=N/NC(=S)N(C)C)c1	5842516	ATUBDQAUSKMLSV-MDWZMJQESA-N	267.354	1.561	30	1	CDEF	
Cc1ccc(C2=C3CS(=O)(=O)OC[C@@]3(C)OC2=O)cc1	169343891	BZLODSAURQMJTR-CQSZACIVSA-N	294.328	1.424	30	1	CDEF	
C/N=C(\NC#N)Nc1cccc(-c2[nH]cnc2C)c1	29225756	DFYKWPAHCDWKLO-UHFFFAOYSA-N	254.297	1.854	30	1	CDEF	
CSCCCN(CC(=O)O)C(=O)[C@@H](C)CS	27724943	BRFHDYHPVSODIF-QMMMGPOBSA-N	265.400	1.219	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](OC)C3=C[C@@H](OC3=O)[C@@H]12	2356477659	CZCWUTMULHZVOE-DGAVXFQQSA-N	290.315	1.691	30	1	CDEF	
CC1=C2C[C@H](C(C)(C)O)[C@H](O)C[C@H](C)[C@@]2(O)CC1=O	197924089	BMNVAUVOOUYDDR-VCJARVCASA-N	268.353	1.185	30	1	CDEF	
O=c1ccc2cnc(Nc3ccccc3)nc2n1C[C@@H]1CO1	13835439	WCVKOGFMMGNKBV-CYBMUJFWSA-N	294.314	1.934	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)Cn1cc(-c2ccc(F)cc2)nn1	169310683	QYEKQOYAYJWVDT-ZDUSSCGKSA-N	299.309	1.599	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)[C@H](O)[C@]3(C)CC[C@H]12	2356357403	QUADCEAWAPLLMB-JJVUEWAPSA-N	280.364	1.652	30	1	CDEF	
C=C(CN[C@H]1C[C@H](C(C)(C)C)CC[C@@H]1O)S(C)(=O)=O	29342483	QWDXOTHEEBDYFS-AGIUHOORSA-N	289.441	1.710	30	1	CDEF	
CCCCCCCNc1nc(C(N)=O)cnc1C#N	66097391	NXUIOLKKIRYNIX-UHFFFAOYSA-N	261.329	1.829	30	1	CDEF	
C=C(C)C#CC1=C[C@H](O)[C@@H]2O[C@]2(CC=C(C)C)[C@@H]1O	2356688265	UAAPCPSYCUMTPM-XUWVNRHRSA-N	260.333	1.722	30	1	CDEF	
COc1cc(OC)cc(C(=O)C[n+]2ccn(C)c2)c1	26391735	FUVPINKLYZMQGI-UHFFFAOYSA-N	261.301	1.213	30	1	CDEF	
CC=CC=C[C@@H]1CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](O)C2	2356874273	YULGBWALIANZCW-OSAQELSMSA-N	264.321	1.289	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@@H]12	34131908	ZVLOPMNVFLSSAA-KWCSVCGYSA-N	262.305	1.246	30	1	CDEF	
C#CC[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1	38537912	DXMZBTUMAXQARJ-AEFFLSMTSA-N	299.370	1.535	30	1	CDEF	
CC(C)=CC[C@@]1(O)C(=O)C(C(=O)CC(C)C)=C(O)[C@@H]1O	32215656	QSHUUGSBRMSXKV-LSDHHAIUSA-N	282.336	1.445	30	1	CDEF	endogenous,in-man
CCc1nc(N)nc(N)c1C#CCc1ccccc1	40977421	LZRXPKDKRFTIGM-UHFFFAOYSA-N	252.321	1.798	30	1	CDEF	
CCN1C(=O)C=C(c2cc(C#N)cc(C(=O)O)c2)C1=O	299866899	WWCWHGQWMDVALN-UHFFFAOYSA-N	270.244	1.029	30	1	CDEF	
CC(C)(C)C(=O)N[C@@H](C(=O)NO)c1ccc(F)cc1	653805772	KRGIGLONNZAILB-SNVBAGLBSA-N	268.288	1.535	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CNCCc1ccccc1	13522933	GUAUWCMBKUFPRX-AWEZNQCLSA-N	257.337	1.333	30	1	CDEF	
CC(=O)Oc1ccccc1C(=O)OCc1nonc1C#N	27848894	GUIJFRZVTXARKI-UHFFFAOYSA-N	287.231	1.224	30	1	CDEF	
C=CCO/N=C(\C#N)C(=O)NCc1cc(C(C)(C)C)on1	26157669	VCVCAKWZUQXMTP-WOJGMQOQSA-N	290.323	1.670	30	1	CDEF	
CC(C)(O)[C@H]1CC[C@]2(C)C=CC(=O)C(CO)=C2C1	2356399522	YAZSZCYPPHOKJR-ZUZCIYMTSA-N	250.338	1.992	30	1	CDEF	
C#CCNC(=O)c1c(-c2ccccc2)noc1[C@@H](C)O	2356779600	BNIQFVDYVACVST-SNVBAGLBSA-N	270.288	1.758	30	1	CDEF	
Clc1cc(/C=N/NC2=NCCCN2)cc(Cl)n1	45368157	JXVGDWLJRXVJRT-GIDUJCDVSA-N	272.139	1.661	30	1	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]2[C@H]1C[C@@H](O)[C@]2(C)O	238770684	HPNMBOBKHRBVEU-VTBDIIFGSA-N	266.337	1.262	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@H]12	257371765	ZAPNUFCAIXITRW-JVQGUCKTSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
C[C@H]1CC2=C(C(=O)c3ccc(O)cc3C2=O)[C@H](O)O1	299824525	LGWBLEHQUNIMRN-DXRPGJJCSA-N	260.245	1.195	30	1	CDEF	
N#Cc1nc2nc(COC(F)(F)F)[nH]c2nc1C#N	587126647	ZLEGVNMNVLEYMO-UHFFFAOYSA-N	268.158	1.133	30	1	CDEF	
CC(=O)/C(=N/Nc1cccc(Cl)c1)N1CCOCC1	102695164	ROWXADOVDRCHNU-SSZFMOIBSA-N	281.743	1.987	30	3	CDEF	
N#Cc1cc(N)cc(-n2nnc(-c3ccccn3)n2)c1	28528121	AWXVABIRNCPSRZ-UHFFFAOYSA-N	263.264	1.178	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)OCO2)CCN1CCOCC1	27437226	DBRBDJCXWIKUAV-HNQUOIGGSA-N	289.331	1.720	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(C)=C[C@H](O)[C@@H]12	2356520777	YNPBZSCRCPJJDJ-BFHYXJOUSA-N	264.321	1.494	30	1	CDEF	
CC(C)(C)NC[C@@H](O)CO/N=C/c1ccccc1	34147585	KOSVPRFYSFRSGU-BPKVKKHESA-N	250.342	1.786	30	1	CDEF	
CCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO	43241805	XWGDMLKNRUQEQP-CMPLNLGQSA-N	288.340	1.412	30	1	CDEF	
CC(C)(C)OC(=O)N[C@@H](C(=O)NO)c1ccc(F)cc1	653797781	IODUIJWYOXPSLT-SNVBAGLBSA-N	284.287	1.897	30	1	CDEF	
C#CCOC[C@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587442348	KHQOGKRKCYBXSX-WCQYABFASA-N	258.273	1.461	30	1	CDEF	
C=C1C[C@@H](O)[C@H](O)[C@@]2(C)CC[C@@H](C(C)C)[C@@H](O)[C@@H]1O2	15160812	PXMMQRQCUPJJQX-RUDNTAQLSA-N	270.369	1.239	30	1	CDEF	
C[C@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21	15414617	NGPDZEACIWDCKX-HWFUVBANSA-N	264.321	1.470	30	1	CDEF	
C=CCN(CC#CCO)Cc1ccc(OC)cc1OC	203471154	YLGJXGSIZQYHAX-UHFFFAOYSA-N	275.348	1.688	30	3	CDEF	
CC(C)N=C1NNC(=O)C1=Cc1cc2ccccc2[nH]1	1857623641	JVURXNNRGXPWGP-UHFFFAOYSA-N	268.320	1.993	30	1	CDEF	
N#Cc1c(-c2ccco2)[n+]([O-])c2ccccc2[n+]1[O-]	58487699	RGJQYZURHPLXBP-UHFFFAOYSA-N	253.217	1.238	30	1	CDEF	
O=C(O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N\O)cc2)cc1	28872300	GPRTXMLOHYXBOP-OWOJBTEDSA-P	299.330	1.024	30	1	CDEF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CC(C)C	27621418	XFJCGEMSBATLKB-STQMWFEESA-N	270.373	1.267	30	1	CDEF	
CO[C@@]12[C@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@]1(CO)CC[C@H]2O	35049783	AGOSTXQIBMVBEZ-FWXGHANASA-N	282.380	1.649	30	1	CDEF	
C=C[C@]1(C)C[C@@H]2OC(=O)C(CO)=C2C[C@H]1[C@@]1(C)CO1	138788623	SZCVYRMBUHRYRY-CTHBEMJXSA-N	264.321	1.592	30	1	CDEF	
O=C(CC[C@H](c1ccccc1)P(=O)(O)O)NO	96284890	AXSYMYWFEVETHK-SECBINFHSA-N	259.198	1.191	30	1	CDEF	
CN(C)S(=O)(=O)c1cc([C@H]2CO2)ccc1Cl	1857614862	KDVAOSMEDLLZML-SECBINFHSA-N	261.730	1.662	30	1	CDEF	
CC1=C(C)C(=O)C(I)=CC1=O	1857630607	XWALQWANRUGCFW-UHFFFAOYSA-N	262.046	1.794	30	1	CDEF	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@H]1c1ccsc1	1772609665	ZFVWFKSIJGTHTL-NSHDSACASA-N	290.348	1.656	30	1	CDEF	
CC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCCC1	13560895	NNVMGIFWFVGAFC-MROQNXINSA-N	261.369	1.797	30	1	CDEF	
CNC(=O)c1ccc(C#Cc2cccc(F)c2)cn1	204746920	QBDUQHUCMVMKHR-UHFFFAOYSA-N	254.264	1.980	30	3	CDEF	
CC(=O)[C@@H]1C[C@H](O)[C@]23O[C@@H]2CC[C@H](C)[C@@]3(C)[C@@H]1C(C)=O	2356419824	FVNONGFKXVQSQB-KJKZALIPSA-N	280.364	1.735	30	1	CDEF	
CC1=CC(=O)[C@@H](O)[C@@H](C)[C@]12CC[C@H]([C@](C)(O)CO)C2	102336622	DQOOWVDEQWNBKX-WKZARQIDSA-N	268.353	1.042	30	1	CDEF	in-man
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2ccccc2)CN1	28714248	LVFHUMVIFHRKIO-KKUMJFAQSA-N	269.348	1.647	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@H]1CC(=O)C(=O)[C@]12C	2356663701	RCOALPWBATXWSR-MEHYEDCRSA-N	262.305	1.679	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@@H]12)[C@@](C)(O)CC3=O	2356692778	KOEXSQIXUSEFFS-WQJBPXMYSA-N	262.305	1.535	30	1	CDEF	
[N-]=[N+]=Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)C[C@H]1F	27523724	RWFNWWAXGHHLIS-ZTNVNUCQSA-N	279.235	1.386	30	1	CDEF	
Cc1ccc(Nc2nc(=O)[nH]c(=O)[nH]2)cc1N=[N+]=[N-]	33493179	XMHLSHRNGOEAQU-UHFFFAOYSA-N	259.229	1.452	30	1	CDEF	
C=CCOc1cc(O)ccc1OC[C@@H](O)CNC(C)C	38682199	MCKUVCIZXCXTRB-ZDUSSCGKSA-N	281.352	1.695	30	1	CDEF	
N#C[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H]1CCCN1	49033294	RMLPOSXGONZSBV-STQMWFEESA-N	261.300	1.129	30	1	CDEF	
C=C1CCC[C@]2(C)[C@@H](O)C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O	238777511	FDUIILVWAZDNBQ-XUGXRQAHSA-N	266.337	1.406	30	1	CDEF	
N=C(N)N/N=C/C(O)=N\c1ccc(Br)cc1	95616651	IGOOSJNMJLPRRW-WLRTZDKTSA-N	284.117	1.506	30	1	CDEF	
CC1=CC(=O)C2=C(CO)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12	238750073	GWNJXOKSVWHGIL-QLHKRLSFSA-N	262.305	1.392	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)[C@H]3CC[C@@](C)(O)[C@@H]3[C@@H](O)[C@H]12	13325403	OXQNNDVRKSCCAV-YZDFOLFKSA-N	264.321	1.182	30	1	CDEF	
Cc1ccc(S(=O)(=O)NN/C=C2\C=CC=CC2=O)cc1	13126932	AVMPBLIEYIXKNG-ZRDIBKRKSA-N	290.344	1.357	30	3	CDEF	
C=C1C[C@@H](O)[C@H]2[C@H](/C=C(/C)CC[C@H]1O)OC(=O)[C@@H]2C	13323636	GRUOWKYRKACQKC-BBOPFFCASA-N	266.337	1.572	30	1	CDEF	
O=C(CCCCCNC(=O)c1cc2ccccc2[nH]1)NO	13490049	JFFDPSIPMOWSBG-UHFFFAOYSA-N	289.335	1.964	30	1	CDEF	
CCOC(=O)/C(=N/S(=O)(=O)c1ccc(C)cc1)N(C)C	103184894	KRYOHFKNEHWDIO-OWBHPGMISA-N	298.364	1.207	30	1	CDEF	
C[C@H](N)c1cc(-c2ccccc2O)nc(N)c1C#N	28333244	KRPSCEGMQAZBHM-QMMMGPOBSA-N	254.293	1.928	30	1	CDEF	
C=CCCCC(=O)N1C[C@H](NC(=O)CCC=C)C1=O	169325298	ARZQGVRIXHGSEE-NSHDSACASA-N	264.325	1.163	30	1	CDEF	
O=C(O)[C@@H]1CCc2cc(F)ccc2N1C(=O)CCS	28259461	OLPRKPTYPWMPRU-NSHDSACASA-N	283.324	1.878	30	1	CDEF	
Brc1cc(CO/N=C2\CN3CC[C@@H]2C3)on1	26716262	SCQQIVKSLFMBIC-MVYXQOEQSA-N	286.129	1.645	30	1	CDEF	
C=C1CC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@]1(O)[C@@H]1O[C@@]21C	2356513003	NRGAJUGIHPEOKU-PSDLAXTLSA-N	262.305	1.692	30	1	CDEF	
CC#CC#CC=C1C=C[C@@]2(C[C@H](OC(C)=O)CO2)O1	2356523030	DHCRCTPXDITURB-GJZGRUSLSA-N	258.273	1.532	30	1	CDEF	
CC1(C)C[C@@H]2[C@H](O)C(CO)=C3C(=O)C[C@@]3(C)[C@H]2C1	2356601413	VDVUBXWVLRLNLQ-BOCCBSBMSA-N	250.338	1.681	30	1	CDEF	
CNC(=S)N/N=C(/C)c1ccc(C)c([N+](=O)[O-])c1	33728583	JYHNWBDEULUBDN-JYRVWZFOSA-N	266.326	1.721	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccccc1F	195523219	YTNLOXDHHRERTE-SOFGYWHQSA-N	282.079	1.940	30	1	CDEF	
CC1=C2C[C@@]3(C)C(=C[C@@]2(O)OC1=O)C=CC(=O)[C@@H]3C	238739977	KCJJMMITMIZHFI-TZTCFGBESA-N	260.289	1.660	30	1	CDEF	
O=C1C[C@@H]2C[C@@H]3O[C@@H]3[C@H]3c4cc5c(cc4C(=O)N1[C@@H]23)OCO5	96909968	KDZJEULNTPVKAH-IAHGZOAWSA-N	299.282	1.041	30	1	CDEF	
CCNC(=O)[C@H](C)[C@@H]1CC[C@]2(C)C=CC(=O)C(C)=C2[C@H]1O	254201712	VIVAYDMPIRHVDB-VSQNCQAESA-N	291.391	1.991	30	1	CDEF	
N#C[C@H]1C(=O)NC(=O)[C@@H](C#N)[C@]12CCC[C@@H](C(F)(F)F)C2	254096233	QCJGSFGIQVZCKD-KZFFXBSXSA-N	299.252	1.661	30	3	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C\[C@@H](O)C[C@@]3(C)O[C@@H]3C[C@H]12	4098027	PRFWDFBVAWMKOR-BBWOBEDSSA-N	264.321	1.733	30	1	CDEF	biogenic,in-vitro
CCC[C@@H]1NC(C#N)(C#N)[C@H](CCC)NC1(C#N)C#N	19365703	BSUVUTZXPNGHHL-RYUDHWBXSA-N	270.340	1.089	30	1	CDEF	
NC(=O)[C@H](CCCS)Cc1cccc(C(=O)O)c1	13686656	KSGSHIYQUPDDPN-SNVBAGLBSA-N	267.350	1.739	30	1	CDEF	in-vivo
CC#CC#CC#C/C=C/[C@@H]1OCCC[C@@H]1OC(C)=O	169428987	VMRYKZFDDDKPHZ-HLZWWYGYSA-N	256.301	1.683	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](C)[C@@H]1[C@H](O)CC[C@@](C)(O)[C@H]12	2356439555	VFLQIGPZQYBWKD-HDVIMFDZSA-N	266.337	1.262	30	1	CDEF	
N/N=C(\CC(=O)c1ccncc1)C(=O)c1ccncc1	103245547	XRZXWWNTJAXBNG-LDADJPATSA-N	268.276	1.247	30	1	CDEF	
C=C1[C@@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12	29133930	MUROMQNYCWNWFJ-NKEBMMLZSA-N	264.321	1.326	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@@H](O)[C@H]12	2356624909	SYSSJSZLJSTGFH-DGMCESFYSA-N	264.321	1.733	30	1	CDEF	
C[C@@H]1C(=O)C=C[C@@]2(C)[C@H]1C[C@@H](C(C)(C)O)C[C@H]2O	2356684643	UGCZKAVFWFYLGE-RDEBFJIRSA-N	252.354	1.926	30	1	CDEF	
CC1=C2[C@H](O)C[C@H](C)[C@@H]2[C@@H]2[C@H](CC1=O)[C@]2(C)CO	2356737162	YIEFDGFNXNISQJ-JDDMUFAWSA-N	250.338	1.537	30	1	CDEF	
C[C@H]1CC[C@@H](O)C2=CC(=O)C([C@@H](C)CO)=C[C@@]21C	238740092	WVUKSFFMVHSMJD-UOJCWERNSA-N	250.338	1.847	30	1	CDEF	
Oc1ccc(/C=N/N2CCN(C3CCCC3)CC2)c(O)c1	299851819	KFDDUIMMXYGZBQ-SFQUDFHCSA-N	289.379	1.992	30	1	CDEF	
CS(=O)(=O)N/N=C(\c1ccccc1)c1ccc(O)cc1	1857610428	DJEHFYOYEBMVDS-CCEZHUSRSA-N	290.344	1.694	30	1	CDEF	
CC#CC#Cc1ccc(C#C[C@H](O)COC(C)=O)s1	14639371	GDUMYEJFTMGMBO-ZDUSSCGKSA-N	272.325	1.398	30	1	CDEF	
CC1=C(O)C(=O)c2c(O)c(O)c(C)c(O)c2C1=O	14727463	REESKGYZXCEZKQ-UHFFFAOYSA-N	250.206	1.323	30	1	CDEF	in-vitro
C[C@H](/N=C/c1c(O)oc2ccccc2c1=O)C(=O)O	8239309	YTYUSNKYSLCMTR-GYXDYACRSA-N	261.233	1.391	30	1	CDEF	
COC(=O)[C@@H](C)NC(=O)/C(O)=C/C(=O)c1ccccc1C	1857540281	NMGIJWPSIBGGIE-GARZTLJTSA-N	291.303	1.297	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)C=C[C@@H]3O[C@@]3(C)C[C@@H](O)[C@H]12	254169440	XTYQOHXCXBVUDL-BIGJJFBESA-N	262.305	1.509	30	1	CDEF	
C#CCN(CC#C)C(=O)C(=O)c1c[nH]c2ccc(OC)cc12	1639498	LNZRYGXFRSNOFT-UHFFFAOYSA-N	294.310	1.454	30	1	CDEF	
COc1ccc(Cn2cc(C#N)c3c(N)ncnc32)cc1	27996024	GFJNBXPUFFMZHW-UHFFFAOYSA-N	279.303	1.942	30	1	CDEF	
C=CC[C@@H]1C[C@@](O)(C=CC(C)(C)O)C(OC)=CC1=O	2356436037	YLILXMIOQPWCOR-ABAIWWIYSA-N	266.337	1.740	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](c2cccc[n+]2[O-])[C@@H]1O	26400378	YLQHLGXBLFLRRG-HOTGVXAUSA-N	296.326	1.855	30	1	CDEF	
COC1=CC(=O)[C@H]2c3ccc(O)cc3C=C[C@H]2C1=O	2356581987	RXNBGJKPTPEULT-RISCZKNCSA-N	256.257	1.801	30	1	CDEF	
C=C[C@]1(O)C[C@H](O)[C@]2(C(=O)OC)[C@H](C)CC[C@@]2(C)[C@@H]1C	2356613717	WAYHXKJRUQBYON-CKQPIXPZSA-N	282.380	1.900	30	1	CDEF	
CCCCCC[C@H](N)C(=O)N(O)CCCN(C)C	64549754	MTOMIVCRWWFKNB-LBPRGKRZSA-N	259.394	1.454	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1ccccc1F)C(=O)NCC#N	82065009	PHILMVXFLZYZFL-ZDUSSCGKSA-N	291.326	1.610	30	1	CDEF	
Cn1cnc(-c2ccccc2)c1C#Cc1ccnc(N)n1	40975073	AJIWUDBHBFFZCY-UHFFFAOYSA-N	275.315	1.859	30	1	CDEF	
NC(=S)N/N=C1\CCSc2c(F)cc(F)cc21	84712810	HFBAOOYRUHUXKJ-RIYZIHGNSA-N	273.333	1.998	30	1	CDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)/C=C(/C)CC[C@@H]1O	5823438	KNEQPJSDSYNUHP-RRFPQBLFSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
C[C@@H](O)/C=C/C=C/C(=O)CC/C=C/C(=O)NCC(C)(C)O	13485487	VCHWCXNWUODMHE-PCVCKRRDSA-N	295.379	1.272	30	1	CDEF	biogenic,in-vitro
CCCSC1=C(N2CC2)C(=O)c2cnn(C)c2C1=O	27999373	YDMIVWSVEBJJDN-UHFFFAOYSA-N	277.349	1.470	30	1	CDEF	
CC(=O)C=CC=CC=C[C@@H]1O[C@](C)(C(=O)O)O[C@@H]1C	2356619974	ACSULZLYEQGSAE-MBNYWOFBSA-N	266.293	1.849	30	1	CDEF	
C[C@H]1Cc2cc3c(c(O)c2C(=O)O1)C(=O)C=C(O)C3=O	2356656022	ODGLICWVZMCFRG-YFKPBYRVSA-N	274.228	1.315	30	1	CDEF	
Cc1ccc(/C=N\N=C(/S)N2CCOCC2)cc1	33306327	VBGYHNXBLKXTPC-UVTDQMKNSA-N	263.366	1.947	30	1	CDEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(=O)c1cccnc1	95897681	JCKKVKUGKSXOLZ-HRCADAONSA-N	293.326	1.574	30	1	CDEF	
CC1=CC(=O)N(Cc2ccc(C#N)cc2)S(=O)(=O)O1	299828570	JVZURBDGHMCQTR-UHFFFAOYSA-N	278.289	1.066	30	1	CDEF	
CN(O)C(=O)C[C@H](CP(=O)(O)O)c1ccccc1	299864453	RGWBBKVQKPJVGW-SNVBAGLBSA-N	273.225	1.186	30	1	CDEF	
NC(=S)N/N=C1\CCCC[C@H]1[C@H](O)c1ccncc1	2178320213	PSYQRMNLLWXMLP-OKDKVCLESA-N	278.381	1.494	30	1	CDEF	
CC1=C(C(=O)OC(C)C)[C@H](C2CCCC2)NC(=NC#N)N1	1772608792	GPYSJCVZLKEEAT-ZDUSSCGKSA-N	290.367	1.801	30	1	CDEF	
Cc1nn(-c2ccccc2)c(O)c1/C=N/N1CCOCC1	13638597	IKKKZBSPJWVTJY-LFIBNONCSA-N	286.335	1.552	30	1	CDEF	
N#CCn1cnc2nc(N)nc(OCc3ccccc3)c21	13651369	OKXVGYHSUOLCTL-UHFFFAOYSA-N	280.291	1.511	30	1	CDEF	
N#Cc1ccc(/C=C/C[C@H](C[C@H](N)C(=O)O)C(=O)O)cc1	13808437	HCTVQIDZKYRCLW-XXUGLENDSA-N	288.303	1.464	30	1	CDEF	
C=C1CO[C@]2(O)C=C3C=CC(=O)[C@H](C)[C@@]3(C)C[C@]12O	2356616723	DKGJSDMEDKZKNB-OADPDTJPSA-N	262.305	1.104	30	1	CDEF	
NS(=O)(=O)c1ccccc1C#Cc1cccc(F)c1	72122920	ZKQUDWOVNSMSPF-UHFFFAOYSA-N	275.304	1.873	30	1	CDEF	
C=C1CO[C@@H](c2c(OC)ccc3ccc(=O)oc23)[C@@H]1O	238741384	NTKZVMCLJUKOBI-HIFRSBDPSA-N	274.272	1.790	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(=C)[C@H]1CC(=O)C(=C)[C@@H]12	238778565	OPCVSKQBBWXUMQ-QXJJFIIZSA-N	260.289	1.166	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@H]2[C@@H]1[C@H](O)C[C@]2(C)O	238739449	VFZMFAPMJCXZNH-VGWSNGFZSA-N	266.337	1.262	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@H]3CC/C(C)=C/[C@@H](O)[C@H]12	238751228	WMVRNUCMFRNMFV-CRNGDVAFSA-N	264.321	1.733	30	1	CDEF	
COc1cc(F)ccc1CNc1ncc(C(=O)NO)cn1	166684080	MXPBXCNPWGBDDF-UHFFFAOYSA-N	292.270	1.355	30	1	CDEF	
O=C(NO)c1cnc(NCCc2cccc(Cl)c2)nc1	166715046	GVRHANNHOUKGLH-UHFFFAOYSA-N	292.726	1.904	30	1	CDEF	
CC1=C2C[C@@H]3[C@](C)(CCC(=O)[C@]34CO4)C[C@H]2OC1=O	2356424277	MFGJIGYNXRQPKQ-FKGLVLAHSA-N	262.305	1.777	30	1	CDEF	
COc1c2c(cc3c1C(=O)C(C)=C(O)C3=O)OCO2	2356486018	AWNSBQUAKRGUOI-UHFFFAOYSA-N	262.217	1.635	30	1	CDEF	
CC#CC#CC=C1C=C[C@@]2(C[C@@H](OC(C)=O)CO2)O1	2356523029	DHCRCTPXDITURB-CABCVRRESA-N	258.273	1.532	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@H]2C=C(C)[C@H](O)CC1=O	2356530222	IQADXBOTLZRBFL-VTPLQMEGSA-N	264.321	1.781	30	1	CDEF	
Cc1cc(C)nc(/N=C(\N)NCCc2cccnc2)n1	28387701	SNBUQIHRWHHNHD-UHFFFAOYSA-N	270.340	1.267	30	1	CDEF	
CS(=O)(=O)c1ccc(C#CC(=O)c2ccno2)cc1	13683392	OBFGKECUHKHMMK-UHFFFAOYSA-N	275.285	1.313	30	1	CDEF	
C/C=C/CCC[C@@H](C)/C(O)=C1\C(=O)[C@@H]([C@@H](C)O)N(C)C1=O	101665604	DRDBTDHUTFJYHV-TXAJYIDVSA-N	295.379	1.972	30	1	CDEF	
Cn1cc[n+](COC(C)(C)C(C)(C)C)c1/C=N/O	27553479	AQSWHUMXRVUJRB-UHFFFAOYSA-O	254.354	1.920	30	1	CDEF	
COc1ccc2c(=O)c(C#CCOC(C)=O)coc2c1	64550070	NHOIZBPLYYYUKN-UHFFFAOYSA-N	272.256	1.716	30	1	CDEF	
O=C(O)C[C@@H]1CC(=O)C2=Cc3c(O)cc(O)cc3O[C@H]21	2356605850	UACPZHANTSZJDS-MDAAJZPYSA-N	276.244	1.306	30	1	CDEF	
C=C1C(=O)O[C@H]2CC(CO)=CCCC(CO)=CC[C@@H]12	2356617379	BIWFCYHZMKXRAY-KBPBESRZSA-N	264.321	1.496	30	1	CDEF	
C=C[C@@H]1[C@H]2C=C(C(=O)O)C[C@@]1(NC)c1ccc(O)nc1C2	2356669302	WGXNRDCZCRXOMJ-ZXLZKYRFSA-N	286.331	1.591	30	1	CDEF	
C=C(C)[C@@H]1O[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2[C@@H]1O	2356697858	UJFPBIAXTXQMNB-HJPIBITLSA-N	258.273	1.386	30	1	CDEF	
C[C@H]1C[C@@H](C)CC(=CCC2CC(=O)NC(=O)C2)C1=O	2356761135	KWDFWSRTWRWCPS-ZJUUUORDSA-N	263.337	1.991	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)CC/C(C)=C\[C@H](O)[C@@H]12	212479574	YMNZWKHEJQGPIA-VTYCHBLZSA-N	264.321	1.492	30	1	CDEF	
N#Cc1ccnc(N2CCC(NCCN3CCCC3)CC2)c1	95517508	LOCLHKVDPUBSNV-UHFFFAOYSA-N	299.422	1.607	30	1	CDEF	
CNC(=S)N/N=C(\C)c1cc(OC)ccc1O	5842512	XAPVLTLBQUZWEU-NTUHNPAUSA-N	253.327	1.219	30	1	CDEF	
COC1=CC=C/C(=C\NNc2ncnc(Cl)c2N)C1=O	13120399	KRJAVYVNFVYZMN-FNORWQNLSA-N	293.714	1.182	30	3	CDEF	
COc1cc(Br)cc(/C=N/c2nnn[nH]2)c1O	169699744	XNDNLSOCUJJWOF-NYYWCZLTSA-N	298.100	1.427	30	1	CDEF	
C[C@@H](CO)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O	1857573232	HAFOQXZMRRFPEF-JTQLQIEISA-N	294.314	1.657	30	1	CDEF	
O=C1C=CC(O)(CCNC(=O)C=Cc2ccccc2)C=C1	2356397592	GBKHYRFDRRJFQO-UHFFFAOYSA-N	283.327	1.632	30	1	CDEF	
CO[C@@H]1C2=C(OC(C)(C)[C@@H]1O)C(=O)c1ccccc1C2=O	29135581	HCCKKIVPDGYCSX-HUUCEWRRSA-N	288.299	1.504	30	1	CDEF	
CC=CC#CC#CC=CC=C[C@@H](CCO)OC(C)=O	2356563324	XUKMJXPJQROFGG-INIZCTEOSA-N	258.317	1.996	30	1	CDEF	
C=CCc1cc(Cc2cnc(N)nc2N)ccc1O	26144473	GCVVFJQMEBKWCJ-UHFFFAOYSA-N	256.309	1.666	30	1	CDEF	
C=C(C)[C@@H]1C[C@H](O)[C@H](C)[C@@]2(C=C(C)C(=O)C2)[C@H]1O	2356740541	QQPYRRKWBQDANM-YLXLXVFQSA-N	250.338	1.846	30	1	CDEF	
CC1(C)CC(=O)C=C(CN2C(=O)c3ccccc3C2=O)C1=O	36388440	FXIQUSWTGBAUAI-UHFFFAOYSA-N	297.310	1.777	30	3	CDEF	
CC[C@@H]1[C@H](C)C[C@@H](C)C12C(=O)NC(S)NC2=O	212526539	MBSDENFZBBIVCM-SSEUKIHZSA-N	256.371	1.134	30	1	CDEF	
CC(C)(C)C(=O)N1CCc2cc(C(=O)NO)ccc2C1	96284627	MDVLHAUUYXEDGR-UHFFFAOYSA-N	276.336	1.736	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@H](O)C(=C)[C@]2(O)C1	238764112	FCBNTAJEZHMKMS-RJZRQDKASA-N	266.337	1.876	30	1	CDEF	
CSc1c(C#N)c(N)nc2c(C#N)c(N3CCCC3)nn12	96928785	NZMQWKQZJABUIL-UHFFFAOYSA-N	299.363	1.377	30	1	CDEF	
C=C[C@@H]1CC[C@]2(O)[C@](C=C)(C1)C[C@]1(O)C[C@@H](O)C=C[C@@]12O	253666884	PTICJLVVHGYEPQ-IZKTWJBDSA-N	292.375	1.063	30	1	CDEF	
N#C[C@H]1CNC(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524824	LZWYNWFRFKMKKC-APPDUMDISA-N	296.326	1.539	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)[C@@H](O)C[C@H]([C@H](C)CO)C[C@@H]12	5838903	YRSSFUSUDSNDDL-MFHWUAJNSA-N	252.354	1.927	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)CC[C@@]3(C)C[C@@H]3[C@H](O)[C@H]12	169370797	QMSDSSJNVXCRON-NBAZYHTLSA-N	278.348	1.572	30	1	CDEF	
C=C(C)[C@@](C)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	28969790	DBLSRXLCLISVHT-ZDUSSCGKSA-N	299.348	1.309	30	1	CDEF	
N#CCCCCn1cccc1/C(O)=C/C(=O)C(=O)O	101058981	BXUTVINIVFUWMA-LUAWRHEFSA-N	262.265	1.735	30	1	CDEF	
C=C1CCC=C(C)C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)[C@@H]1O	2356452804	DIYDAYLXSSIFKI-IGQOVBAYSA-N	264.321	1.492	30	1	CDEF	
C=C1CO[C@]2(OC)C=C3C=CC(=O)[C@H](C)[C@]3(C)C[C@@]12O	2356455764	HKZPSJMPWWKZDM-DANNLKNASA-N	276.332	1.758	30	1	CDEF	
C#C[C@H](O)[C@H](O)CC=C[C@@H]1CC[C@H](CC)[C@@H]2CCCN12	2356546138	BJZNKVVNWYSPBY-BQJWPVKWSA-N	277.408	1.941	30	1	CDEF	
CC=CC1=C(CO)[C@H](O)[C@H]2O[C@@]2(CC=C(C)C)C1=O	2356557275	IIGGBGHNVOFBQW-CFVMTHIKSA-N	264.321	1.289	30	1	CDEF	
C[C@@H]1CCC2=C(CO)C(=O)C[C@@H]3[C@H]([C@H]21)[C@@]3(C)CO	2356674106	VLGRNQGKSPLWPJ-KJZQZVKHSA-N	250.338	1.539	30	1	CDEF	
C[C@H](CS)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)O	39376241	WQAWZNCSCFDUHI-LDYMZIIASA-N	283.349	1.070	30	1	CDEF	
C#Cc1ccc2c(c1)c(=O)n(C)c1c(C(=O)OCC)ncn21	40395394	QOICRVBHAUSMFA-UHFFFAOYSA-N	295.298	1.344	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O	238772816	CJLHTKGWEUGORV-ZVOPPPCBSA-N	266.337	1.406	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cc(=N)[nH]cn1	587913362	QTPXNMXZIPMJOW-UHFFFAOYSA-N	259.696	1.951	30	1	CDEF	
CCN1CCN(C(=S)N/N=C/c2ccccc2O)CC1	169352285	WZEAKKPYNYISEQ-RVDMUPIBSA-N	292.408	1.238	30	1	CDEF	
CCOC(=O)[C@@H]1O[C@]1(C)[C@@H]1CCC[C@@H]1C(=O)OC	2356284110	NYFSLFFIXQKETN-MPXOCVNLSA-N	256.298	1.296	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](O)[C@@H]12	29134501	BLDTUWFMPJJRPR-PNQYDXICSA-N	264.321	1.494	30	1	CDEF	biogenic,in-vitro
CCN/C(=N\C=N\C#N)N/N=C(\C)c1ccccc1	103190256	BUFXGEALHRNNKY-WOJGMQOQSA-N	256.313	1.475	30	1	CDEF	
CC1(C)C[C@@H]2C(=O)C(CO)=C3C[C@H](O)[C@@]3(C)[C@@H]2C1	2356495702	BIZNZTIDYPAEDE-ISMVWIGXSA-N	250.338	1.681	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(C#N)cc1	2356585293	LFHFXYGEGHRQRJ-HYVNUMGLSA-N	293.370	1.632	30	1	CDEF	
CC1=C[C@@H](C)CC(=CC[C@H](CC(N)=O)CC(=O)O)C1=O	2356785527	AHXIORXJXVMBQC-MWLCHTKSSA-N	279.336	1.824	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@@]2(C)CC[C@H](O)C(=C)[C@@]2(O)C1	238737948	IHXLVZFFYMUXKT-QPSCCSFWSA-N	252.354	1.783	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H](O)[C@H]3[C@@H](C)C(=O)O[C@@H]3[C@@H]12	238751198	CCOGMNXJHQYPKW-XKKYHAADSA-N	266.337	1.262	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=O)C[C@]1(C)CC[C@H](O)O[C@@H]21	257470469	LBKCMFUBEOROEX-NTASLKFISA-N	280.320	1.341	30	1	CDEF	endogenous,in-man
N#Cc1nc2nc(Cc3cc(N)ccc3F)[nH]c2nc1C#N	587141967	GTFZBQIPZMWJOL-UHFFFAOYSA-N	293.265	1.408	30	1	CDEF	
N=C(N)N/N=C1\C[C@H](c2ccccc2)Cc2[nH]ccc21	13474661	WGZJIAQRMASWCJ-NUSFMGPTSA-N	267.336	1.932	30	1	CDEF	
COC(=O)C1=CC[C@@H]2[C@H](C[C@]3(C)O[C@H]3CC1)OC(=O)[C@H]2C	2356384134	LHKOMUOZSOOUEK-CTIKTKRKSA-N	294.347	1.995	30	1	CDEF	
CC(=CC(=O)C[C@@]12C(=O)O[C@@]3(C)CC[C@H]1C[C@H]32)C(N)=O	2356387449	TYVDSDRHCMXTGB-OCVOHJKQSA-N	277.320	1.109	30	1	CDEF	
O=C1C=C2C[C@@]3(O)CCc4c(ccc(O)c4O)C3=C2C=C1O	64664355	VEWALYSGQNANFX-KRWDZBQOSA-N	298.294	1.883	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(CO)=C[C@@H](O)[C@@H]12	2356683488	WMFCEEAYDCXJCA-MGPQQGTHSA-N	264.321	1.494	30	1	CDEF	
O=C1C(O)=C([N+](=O)[O-])C(=O)c2ccc(Br)cc21	39215340	XJGJIFCZOBCTIX-UHFFFAOYSA-N	298.048	1.874	30	1	CDEF	
CCCCCCCCS(=O)(=O)NS(C)(=O)=O	43352133	MKBIFYHAAFYANP-UHFFFAOYSA-N	271.404	1.226	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)C(=O)C[C@@H]12	238774712	MCRCUBNJZBCTGB-MQFSHEFBSA-N	262.305	1.246	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@H](C=O)CC[C@@H](O)[C@]3(C)CC[C@H]12	238733492	CNCUVASZDQFGKH-XFKURJONSA-N	264.321	1.470	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]2(C)[C@H](O)CC1=O	257528618	RARZBOWMYCHUMB-DHMXMGMXSA-N	264.321	1.614	30	1	CDEF	endogenous,in-man
N#Cc1cc(F)ccc1-c1nc2nc(C#N)c(C#N)[nH]c-2n1	587159327	YOMAXHMJNWHJIR-UHFFFAOYSA-N	289.233	1.726	30	1	CDEF	
CC(=O)c1ccc(/C(C)=N\N=C2NC(=O)CS2)cc1	1857755254	UKXSOSVGVRJUQC-NVNXTCNLSA-N	275.333	1.832	30	1	CDEF	
COc1cc(O)c2c(=O)oc(C[C@@H]3O[C@@H]3C(C)=O)cc2c1	1857629421	JKHQGQJTVDBEGA-GXTWGEPZSA-N	290.271	1.406	30	1	CDEF	
CC(=O)NC[C@@H]1CN(c2ccc(C#N)cc2)C(=O)O1	26575223	OIAZVLZXAHABJK-GFCCVEGCSA-N	259.265	1.020	30	1	CDEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@H]1CC1=C(C)[C@@H](O)OC1=O	2356436561	QJXNUAMCHIIBHU-NHULGOKLSA-N	266.337	1.922	30	1	CDEF	
CC(C)=CCCC(C)=C1C[C@H](O)[C@](C)(O)[C@@H](O)C1=O	2356550385	NLHKOAOSUWNDDM-QEJZJMRPSA-N	268.353	1.495	30	1	CDEF	
CCOC(=O)c1ccc(NC(=O)N2C[C@H]2C#N)cc1	27561296	LWTHTLOZGBUMNC-ZVDHGWRTSA-N	259.265	1.603	30	1	CDEF	
CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(Cl)cc1	36338743	AVEAHVRCQRIZOC-RYUDHWBXSA-N	265.744	1.628	30	1	CDEF	
CCC#CCOC(=O)CN(C)C(=O)c1csc(CC)n1	82088116	NBHAZUSHAJBVFR-UHFFFAOYSA-N	294.376	1.734	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H]4O[C@@H]4[C@H](O)[C@]3(C)C[C@H]12	263614879	XPNBRTWIMIGGMT-ZOIRGHPCSA-N	264.321	1.279	30	1	CDEF	in-vitro
O=C(O)C1=C(N[C@H]2C[C@@H]2c2ccc(Cl)cc2)OCC1=O	29555610	BJPWCTDFPQXRAE-ZJUUUORDSA-N	293.706	1.681	30	1	CDEF	
C=C1C[C@@H](O)CC(C)(C)[C@]1(O)C=CC(O)=CC(=O)O	2356695330	CMQXSJBHSZDILZ-RISCZKNCSA-N	268.309	1.537	30	1	CDEF	
C[C@@H]1C(=O)C2=C(C[C@](C)(CO)C2)[C@](C)(O)C12CC2	32302225	YGFFPRMOBZCYOE-FZQKWOKYSA-N	250.338	1.825	30	1	CDEF	biogenic,in-vitro
C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)C[C@@H](O)[C@@H]2C	85601470	DZZJLNCERICDIZ-KJMJJSJTSA-N	250.338	1.846	30	1	CDEF	
CCCCCCCCCC[C@H](O)[C@H](O)[C@H](N)CO	85895907	QDBLJDVWLXPWOQ-HZSPNIEDSA-N	261.406	1.559	30	1	CDEF	in-vitro
COC(=O)c1cc2ccc(=O)oc2cc1OC[C@@H](C)C=O	238763811	YIVDUQQHEHTZON-VIFPVBQESA-N	290.271	1.793	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)C[C@H](O)C(=C)[C@H]21	238759974	CXFAEUSGWYVIJU-DMLGPZFASA-N	264.321	1.182	30	1	CDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cnccc3[nH]2)C1=O	587040009	YRVLZWAZDYHSOU-JTQLQIEISA-N	288.332	1.750	30	1	CDEF	
NC(=O)c1cccc2c1O/C(=C\c1cc(O)ccc1O)C2=O	169348808	OCFXNBBOIIKDFP-QPEQYQDCSA-N	297.266	1.813	30	1	CDEF	
C[C@H](CS)C(=O)N1C(=O)[C@H]2CCCC[C@@H]2[C@@H]1C(=O)O	169351551	SZZIPICGSZDZRE-XFWSIPNHSA-N	285.365	1.181	30	1	CDEF	
C[C@@H](C#CC[N+](C)(C)C)N(C)C(=O)C(F)(F)F	27650435	FAQRCFKGUYNHMB-VIFPVBQESA-N	251.272	1.105	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](O)C[C@H](C)[C@@H]1CCC(=O)[C@]12C	28964080	XLRYOOUAAMONBB-RUGIBXIASA-N	264.321	1.470	30	1	CDEF	biogenic
C=C1COc2cc3ccc(=O)oc3cc2OC[C@@H]1O	2356657140	WBAPBXSFGNGTET-JTQLQIEISA-N	260.245	1.481	30	1	CDEF	
CCO/N=C/c1ccccc1O[C@@H](C)C1=NCCN1	45506718	BVWLLEDYRCHASI-MUOOZZNISA-N	261.325	1.826	30	1	CDEF	
CS[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1	49089735	INHIPGIGWGRJGP-IHRRRGAJSA-N	289.404	1.331	30	1	CDEF	
C#CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN	40915279	DBDIPFBJGDKNIO-FZMZJTMJSA-N	262.378	1.446	30	1	CDEF	
C[C@@H]1CC2=C(C(=O)[C@H]3[C@@H]4CCCN4CC[C@H]3O2)[C@@H](C)O1	15263419	LWWZGVZQUUYUFN-OVKLUEDNSA-N	277.364	1.890	30	1	CDEF	
CCOC(=O)C(=O)/C=C/[C@H](SCC)C(=O)OCC	169712696	DTTSMAGHVQOITF-JARNTUPDSA-N	274.338	1.360	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@@H](O)C(=C)[C@@]12O	103278389	HMESILYTXGPCSC-DKBOKBLXSA-N	262.305	1.102	30	1	CDEF	
C#CCCn1ncc2c(N)c(C(=O)OCC=C)c(C)nc21	26575021	ABCZJNVROFJMRG-UHFFFAOYSA-N	284.319	1.688	30	1	CDEF	
O=C1C[C@H]2CCCN2C=C1I	61948247	JVPPZMMVQQSJTF-ZCFIWIBFSA-N	263.078	1.700	30	3	CDEF	
C=C(C)C[C@@H]1C(=O)[C@H](O)CC(C)=C[C@@H](OC)C=C1CO	2356718712	DQOGXWZWFMMBQR-QLFBSQMISA-N	280.364	1.783	30	1	CDEF	
COc1ccc(N/C(=N/C#N)NCCCn2ccnc2)cc1	35964393	QIRPALDJRGQMFT-UHFFFAOYSA-N	298.350	1.821	30	1	CDEF	
N#Cc1cccc(C(=O)OCc2csc(N)n2)n1	73199176	YJSCWYCBSGFORG-UHFFFAOYSA-N	260.278	1.349	30	1	CDEF	
CC(C)C[C@H](NC(=O)Nc1ccc(F)cc1)C(=O)NO	95560224	VAQKTYSRYKOURE-NSHDSACASA-N	283.303	1.867	30	1	CDEF	
O=C1/C(=C/c2ccccn2)CNC[C@H]1Cc1ccccn1	299866176	OPIYSDPMUYQQAV-KADHNRKRSA-N	279.343	1.891	30	1	CDEF	
O=C1CCCC2=C1[C@@H](c1ccco1)[C@@H]1C(=O)NNC1=N2	1857597297	LBLFAVADWBXPIN-NEPJUHHUSA-N	271.276	1.033	30	1	CDEF	
C[C@@H]1C(=O)C[C@@H]2C[C@]3(C)O[C@@H]3[C@@H]3O[C@H]3C3=C[C@@H](OC3=O)[C@@H]21	2356367407	BWXIELKLUFUGQI-YNIGIDEUSA-N	290.315	1.008	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@@H](O)[C@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	3894279	YMUOZXZDDBRJEP-ZSEFECIWSA-N	262.305	1.390	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C[C@]12O	2356385762	ZEJMFSMFHZMJCC-DJOIZQNCSA-N	264.321	1.614	30	1	CDEF	
C#C[C@H]1CCCC[C@@H]1OC[n+]1ccn(C)c1/C=N/O	27562663	CJKDQVUWTOUKOS-STQMWFEESA-O	262.333	1.287	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1CC[C@@H](CO)[C@H]12	2356458844	UOPTVADENNIYLB-VZKILSJISA-N	264.321	1.040	30	1	CDEF	
CC1=C[C@H](O)C[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]2CC1	2356655460	GMKFHCZCFMYEIV-IMNVLQEYSA-N	266.337	1.813	30	1	CDEF	
CC(C)[C@@H]1CC[C@]2(C)[C@H](O)CC[C@]3(CO)O[C@H]3[C@H]12	2356728853	WAYKLJZCQJLECB-PMKSJIGOSA-N	254.370	1.960	30	1	CDEF	
C#CCO[P@](C)(=O)O[C@H](C(=O)OC)C(F)(F)F	73402732	OEFVRNNHTUIANX-DDNLTXGXSA-N	274.131	1.580	30	1	CDEF	
C=CC[C@H]1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O	33821212	WOIIIUDZSOLAIW-LLVKDONJSA-N	298.346	1.840	30	1	CDEF	in-vitro
CCc1cc(=O)oc2nc(OCC#CC3CC3)nc(O)c12	73224097	BKAAVLZRHRFBKI-UHFFFAOYSA-N	286.287	1.643	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)[C@@H](O)C(C)=C3C[C@H]12	34459758	MGNQSPFYODIPTM-DYKVYRIISA-N	264.321	1.326	30	1	CDEF	
CC(=O)OC12C[C@H]3C[C@H](CC(CC(=O)NO)(C3)C1)C2	95587477	XLTKJEDCQYCZPC-WHCAJBEMSA-N	267.325	1.784	30	1	CDEF	
C=C(CO)[C@]1(O)C[C@@]2(C)C(=C[C@@H]1O)CCC[C@@H]2C	238773030	WEJKGVFUEPFCHM-BSLXNSKLSA-N	252.354	1.783	30	1	CDEF	
C=C(C)[C@H]1C[C@@]2(C)[C@H](CC[C@@H](O)[C@@H]2C)C(=O)[C@@H]1O	238765354	IYOXKPFPMGAQEA-FSTWUICMSA-N	252.354	1.926	30	1	CDEF	
CCC1([C@H](N)C(=O)N2[C@@H](C#N)C[C@H]3C[C@H]32)CCCC1	169359781	GUYQTMZLQWXYGS-UMSGYPCISA-N	261.369	1.797	30	1	CDEF	
CC(C)=CCOc1ccc(CC(=NO)C(N)=O)cc1	2356334726	MISAITITTDOMKU-UHFFFAOYSA-N	262.309	1.890	30	1	CDEF	
CCc1nnc(/N=C/C2=C(O)OC(C)(C)OC2=O)s1	101480863	GPIWOEZJRYCGCX-LFYBBSHMSA-N	283.309	1.882	30	1	CDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@H]2[C@@H]2[C@H](C)C(=O)C[C@@H]12	100883298	YGMIBVIKXJJQQJ-FOAFLZKCSA-N	262.305	1.246	30	1	CDEF	in-vitro
O=C(NO)c1ccc2c(c1)C[C@@H](Nc1ncccn1)CC2	113848045	JPOSGBAFUMSWBQ-ZDUSSCGKSA-N	284.319	1.565	30	1	CDEF	
CCCC[C@@H]([C@@H](O)C(=O)NO)[S@](=O)c1ccccc1	26391923	AEGBDHPHKYWPSA-CRTZDJKQSA-N	285.365	1.219	30	1	CDEF	
O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CCCC[C@@H]1S	27410904	LVFJUBLHHJRDFX-GUBZILKMSA-N	257.355	1.551	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@@H](OC)C3=C[C@@H](OC3=O)[C@@H]12	2356477661	CZCWUTMULHZVOE-SYQHCUMBSA-N	290.315	1.691	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@H](C=O)CCC[C@]3(C)C[C@H](O)[C@@H]12	136957617	RVKWXVMCRTUJGJ-PVZBEVCSSA-N	264.321	1.470	30	1	CDEF	
C=CCN(CC(=O)O)Cc1ccc(C(=O)O)c(C(=O)O)c1	473089984	UHOXDBNAXPKROK-UHFFFAOYSA-N	293.275	1.156	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnc(N)c(=O)[nH]1	587910601	JLKDVWXDHOERSD-UHFFFAOYSA-N	275.695	1.414	30	1	CDEF	
O=C(C#Cc1ccccc1)N1CCC=C(Cl)C1=O	1772608958	SVFVTVXZLGGKKZ-UHFFFAOYSA-N	259.692	1.920	30	1	CDEF	
C[C@H](O)CNC1=CC(=O)C(S[C@H]2C=CCCC2)=CC1=O	1857640612	KJSJLWUKMLWVPE-QWRGUYRKSA-N	293.388	1.718	30	1	CDEF	
Cc1ccc2c(c1)[n+]([O-])c(C#N)c(-c1ccco1)[n+]2[O-]	58609278	KNWKXMUKWKXJIS-UHFFFAOYSA-N	267.244	1.547	30	1	CDEF	
C[C@H](CO)C1=C[C@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C	2356459071	WVUKSFFMVHSMJD-JLBHGKSJSA-N	250.338	1.847	30	1	CDEF	
COc1cc2c(c(C(=O)O)c1)C1=C(CO2)C(=O)C[C@@H](C)O1	2356489699	GXFWWJQCONQVDE-SSDOTTSWSA-N	290.271	1.875	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C=C(C)CCC1=O	2356519004	KBOUOSQJTWOYPP-VZZFWQQMSA-N	264.321	1.781	30	1	CDEF	
C=C1[C@H](O)C[C@@H]2C[C@]3(CO)CCC(C)(C)[C@H]3[C@@]12O	2356637799	GFKKVCMMVHTMDU-MYYUVRNCSA-N	252.354	1.473	30	1	CDEF	
O=[N+]([O-])c1cc(/C=N\n2cnnc2)ccc1N1CCCC1	33411563	WBSMGVNCUGTNGE-PXNMLYILSA-N	286.295	1.669	30	1	CDEF	
CC(C)[C@H]1CC[C@]2(C)[C@@H](O)CC[C@@]3(CO)O[C@H]3[C@H]12	72111187	WAYKLJZCQJLECB-DBWOOVFOSA-N	254.370	1.960	30	1	CDEF	
CC(C)C[C@H](C(=O)NO)C(=O)NCCc1ccccc1	35269428	WODYKKMWHBZSIB-ZDUSSCGKSA-N	278.352	1.513	30	1	CDEF	in-vivo
C=C1C(=O)O[C@H]2C=C(CCC(C)=O)[C@@H](C)[C@H](O)C[C@@H]12	197879168	RMNBDQLIVSJKBM-PCDDKUFXSA-N	264.321	1.781	30	1	CDEF	biogenic
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(CO)=C/C[C@H]12	238754064	BIWFCYHZMKXRAY-UEDUBJLOSA-N	264.321	1.496	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(COC[C@@H]1C#N)O2	587386818	LGJODHIBWZVVHR-LKFCYVNXSA-N	258.277	1.451	30	1	CDEF	
CCO/C=C(/C(C)=O)c1ccc2c(O)nc(O)nc2n1	587559467	IGKPNYYHHBCRII-TWGQIWQCSA-N	275.264	1.402	30	1	CDEF	
COc1ccc2c(c1)[C@H](C(C=O)C=O)N[C@H]1CC[C@@H]21	962999399	YAAYBKNPPXMKBP-QEJZJMRPSA-N	259.305	1.600	30	1	CDEF	
N#CCc1ccc(NC(=O)[C@@H](C#N)C(=O)C2CC2)cc1	13760273	CNIGWACYSJNCRP-ZDUSSCGKSA-N	267.288	1.810	30	1	CDEF	
CCN(CC)Cc1c(O)ccc(/C=N/NC(N)=S)c1O	14980188	OFAVPVPZBNWZMF-VIZOYTHASA-N	296.396	1.107	30	1	CDEF	
CC#CC#C/C=C1/C=C[C@]2(OC=C[C@@H]2OC(C)=O)O1	17109048	XQVRVLVORPSYNU-ROWADEJNSA-N	256.257	1.655	30	1	CDEF	
C=CCN1C(=O)[C@@H]2[C@@H]3CC(=O)[C@H](c4ccccc43)[C@H]2C1=O	169367477	JWJDDPODSRGNFT-FAAHXZRKSA-N	281.311	1.627	30	1	CDEF	
CN(C)/C=N/C(=O)[C@@H](C#N)C1=Nc2ccccc2CC1	169687752	HOMCKSXTLASKOD-VAKHEIKFSA-N	268.320	1.962	30	1	CDEF	
CCCCC#C[C@H]1C=C[C@H](OC(C)=O)[C@H](COC(C)=O)O1	7991912	QDENTLMYBDGBCI-JYJNAYRXSA-N	294.347	1.998	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@H]2C(=C)[C@H](O)C[C@H]1O	103280748	CXFAEUSGWYVIJU-WJLGXSQGSA-N	264.321	1.182	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(C)=C[C@@H](O)[C@H]12	2356520778	YNPBZSCRCPJJDJ-MCIONIFRSA-N	264.321	1.494	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@H]3CCC(C(=O)OC)=CC[C@H]12	2356527863	JXOSBNBCTRYGNH-FOCJUVANSA-N	292.331	1.915	30	1	CDEF	
C=C1C(=O)N[C@@]2(O)C[C@@H]3CC(C)(C)[C@H](O)[C@H]3[C@@]1(C)C2	2356722911	SURDHOSJKFGQIJ-VOAKKNSGSA-N	265.353	1.184	30	1	CDEF	
C/C=C(/C)C(=O)OC/C=C/C#CC#C/C=C/C(=O)OC	34148909	BYGJMPLSVFUVSR-IUIUMVNSSA-N	272.300	1.788	30	1	CDEF	
CN1CCc2nc(C#Cc3cccnc3)ccc2C1=O	71332629	DUMRXYLBLMCHLO-UHFFFAOYSA-N	263.300	1.505	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@H](O)CC1=O	238748755	RARZBOWMYCHUMB-NKTLSGRLSA-N	264.321	1.614	30	1	CDEF	
C/C1=C\[C@H]2OC(=O)[C@H](C)[C@@H]2CC[C@]2(C)O[C@@H]2C[C@@H]1O	238779045	PNXAVRUABLDLOM-ORDXFYIOSA-N	266.337	1.813	30	1	CDEF	
Cc1cccc2c1-c1ccc(C(=O)N=C(N)N)cc1[C@]2(C)O	299840877	ZWFSAPGIWKDXJK-QGZVFWFLSA-N	295.342	1.645	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)/C(C)=C\CC[C@]1(C)O[C@H]21	299844489	RZUCCKARTVHQBW-PDEIZBDXSA-N	264.321	1.733	30	1	CDEF	
CC[C@@H](C)C(=O)[C@@H]1C(OC)=C(C)C(=O)[C@@]1(OC)C(C)=O	14884524	MZTWYWVCDNKYDG-BGFNQPPGSA-N	282.336	1.695	30	1	CDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2[C@@H](O)/C=C(/C)CC[C@@H]1O	15058795	KNEQPJSDSYNUHP-PAMXPMJESA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
CC#CC#C/C=C1\C=C[C@@]2(OC=C[C@@H]2OC(C)=O)O1	5574969	XQVRVLVORPSYNU-GEJCVMBQSA-N	256.257	1.655	30	1	CDEF	endogenous,in-man
Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1	1857751967	CGDNQJYQJQDVAR-AWEZNQCLSA-N	287.363	1.779	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@H]3[C@@](C)(O)C=CC(=O)[C@]3(C)CC[C@H]12	3894282	NGPDZEACIWDCKX-QBAGELNUSA-N	264.321	1.470	30	1	CDEF	in-man
CC=CC#CC=C[C@H](O)CCCC[C@H](O)CC(=O)OC	2356376615	WFSCUALKWUAHLU-GJZGRUSLSA-N	280.364	1.967	30	1	CDEF	
O=C1C(N2CC2)=CC(=O)c2nc(-c3ccccn3)ccc21	26838661	FHBVFXQIFWFGJO-UHFFFAOYSA-N	277.283	1.722	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)CC[C@H]12	2356555277	PAZYHLOHSAAEKM-ZIAGYGMSSA-N	264.321	1.496	30	1	CDEF	
CC1=C(N)C(=O)[C@]2(C(=O)C1=O)[C@@H](C)CC[C@@H]2C(C)C	2356848753	PIGBFRXBCWBHTG-FLBPPNCPSA-N	263.337	1.629	30	1	CDEF	
CC1=CC(=O)C([C@]2(C)CC(=O)C(C)(C)[C@H]2O)=CC1=O	85842609	KHRRUNIMAKHJPR-HIFRSBDPSA-N	262.305	1.377	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=CC(=O)O[C@@]21C	96902057	HEVWMFVJZUUZKV-JISBIHODSA-N	278.304	1.117	30	1	CDEF	
CC(=O)N(C1=C(N)C(=O)c2ccccc2C1=O)C(C)C	22863156	JKPJUKPWIDUMQU-UHFFFAOYSA-N	272.304	1.493	30	3	CDEF	
CC(C)c1c(CO)c2c(n1C)C(=O)C=C(N1CC1)C2=O	26404106	SWIDZGJLURRGRG-UHFFFAOYSA-N	274.320	1.219	30	1	CDEF	
COC(=O)[C@]1(C)C(OC)=CC(=O)[C@@H]2[C@@H]3CCC[C@@H]3[C@H]21	34172020	SHZJQHXFQWSACD-DEEIYTSESA-N	264.321	1.941	30	1	CDEF	
C[N+]1(CC#CCN2OCCC2=O)CCc2ccccc21	28872652	DZEYDVULXNIKPD-UHFFFAOYSA-N	271.340	1.347	30	1	CDEF	
CCCCCCCCN(O)N[C@@H](COC)C(N)=O	2356813386	CGHPADSWSWJPQU-NSHDSACASA-N	261.366	1.043	30	1	CDEF	
C[C@@H]1CO[C@@]23C=CC(=O)[C@H]1[C@]2(C)[C@H](C)CC[C@H]3O	2356853001	QVNUCHLUIPSCSL-FWIBHREDSA-N	250.338	1.944	30	1	CDEF	
C=CCNC(=O)[C@@H]1[C@@H](C(=O)OC(C)C)[C@@H]2C=C[C@H]1C2	4143462	JSVIJARUYPNZRY-RNJOBUHISA-N	263.337	1.679	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(/C=C/C(C)=O)O[C@@H]3C[C@@H]12	34332554	NGAVJIMZMAIVPV-AKHYYMFOSA-N	262.305	1.797	30	1	CDEF	
CCN(O)C(=O)CC[C@@H](c1ccccc1)P(=O)(O)O	72118574	MSIFZJCAZSYKFQ-NSHDSACASA-N	287.252	1.923	30	1	CDEF	
N=C(NO)N/N=C/c1c(Cl)ccc(Cl)c1[N+](=O)[O-]	40475097	XAXQIVKSEVJLCD-KGVSQERTSA-N	292.082	1.739	30	1	CDEF	
C[C@H]1CC2=C(CO1)C(=O)c1c(O)cc(O)cc1C2=O	45349336	PDEARLHDAXELBI-LURJTMIESA-N	260.245	1.582	30	1	CDEF	
CC[C@@H](C)[C@H](N)C(=O)N1C[C@H](N=[N+]=[N-])C[C@H]1C#N	40896467	QZBJOAGVNBRVQF-IMSYWVGJSA-N	250.306	1.163	30	1	CDEF	
C=CC[C@@H]1[C@H](O)[C@@H](O)[C@H](O)CN1CCCCCCCC	299868665	SBWZSLJKMVEJBX-WCVJEAGWSA-N	285.428	1.690	30	1	CDEF	
CCOC(=O)[C@@H](C#N)NC(=O)C=Cc1ccccc1	1857588345	GQTLZSJYJLNEGF-GFCCVEGCSA-N	258.277	1.271	30	1	CDEF	
C=C[C@H]1C[C@@H](O)C(C)(C)O[C@]12CC(=O)C(C)=CC2=O	15268364	SXBKVOJWZAWOIQ-JVLSTEMRSA-N	264.321	1.575	30	1	CDEF	
C=CCCCCC/C=C\[C@H](O)C#CC#C[C@H](O)[C@H](C)O	15269322	BEZRAMBFCSSHHE-GMBWPGBZSA-N	276.376	1.789	30	1	CDEF	
N#Cc1ccccc1CN1CCn2cc(O)c(=O)cc2C1	1857616317	VTAHZIGIHABBAU-UHFFFAOYSA-N	281.315	1.441	30	1	CDEF	
COc1cc[n+](OC(=O)N2CCCCC2)c(C)c1	172287	SHRPJEQYLNGXDG-UHFFFAOYSA-N	251.306	1.326	30	1	CDEF	
CC1=C[C@]2(CC1=O)[C@H](C)[C@H](O)C[C@H](C(C)C)[C@@H]2O	2356323548	CQHIKNARIFUQLX-FPVZYODXSA-N	252.354	1.926	30	1	CDEF	
CC(C)[C@H](/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O	8680426	LJDFIVGCJURUOT-XEPABTDDSA-N	271.269	1.246	30	1	CDEF	
CC#CC#CC=C1O[C@]2(CCCO2)C[C@@H]1OC(C)=O	2356419952	KJCLIZWIRSAGDL-LSDHHAIUSA-N	260.289	1.756	30	1	CDEF	
C[C@@H]1CC[C@H](O)C2=CC(=O)[C@@H]3[C@@H]([C@@]21C)[C@@]3(C)CO	2356538744	OXMLIAHQTBPUGH-QXUFAFEKSA-N	250.338	1.537	30	1	CDEF	
COc1cc[n+](C2=C(Cl)C(=O)C(C)=C(C)C2=O)cc1	73279106	UVZIIABASIXEJV-UHFFFAOYSA-N	278.715	1.878	30	1	CDEF	
CC1=C[C@H](O)[C@@]2(Oc3cccc(O)c3C2=O)[C@H](C)C1=O	49112274	XDGKYBXUQOUHSX-SXKNGAHQSA-N	274.272	1.232	30	1	CDEF	
C=C1C(=O)O[C@H](C2=C(C)[C@@H](OC)CC2=O)[C@@H]1CCC(C)=O	49112259	YMBVLYVGHGDKHO-ZLDLUXBVSA-N	292.331	1.758	30	1	CDEF	
CCc1c(-c2ccncc2)[nH]c2c(C#N)cnn2c1=O	1857560996	ROHTVQZBIVSGGX-UHFFFAOYSA-N	265.276	1.519	30	1	CDEF	
N#Cc1ccc2c([N+](=O)[O-])cc([N+](=O)[O-])c(O)c2n1	1857756443	IDHCVQSZGCJDKB-UHFFFAOYSA-N	260.165	1.628	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C1)[C@H](C=O)C[C@H](O)[C@H](O)[C@@H]2C	15117055	YIGYYGXJIDAEOF-PMKSJIGOSA-N	252.354	1.926	30	1	CDEF	endogenous,in-man
Cc1ccc(-c2[nH]c(NCCO)nc(=O)c2C#N)cc1	9691972	AJTXJWLWQLLPSN-UHFFFAOYSA-N	270.292	1.021	30	1	CDEF	
C(#CCN1CCc2ccccc2C1)COC1=NOCC1	28872774	WIOSPCYCNLRSIN-UHFFFAOYSA-N	270.332	1.799	30	1	CDEF	
O=C1C=CC=C/C1=C1/C[C@@H](C(=O)Nc2cccnc2)ON1	104000676	XZLAOZZMLRAADM-GETOMWPZSA-N	283.287	1.263	30	3	CDEF	
CC1(C)CCC[C@]2(C)[C@@H]1C(=O)C=C1CO[C@@H](O)[C@]12O	2356334412	FYRPLGHPNVTMAH-QHSBEEBCSA-N	266.337	1.408	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(C(=O)C[C@H](C)O)=CC[C@@H]12	2356774714	CZMFDZNSEYDGKS-XYDQJSOLSA-N	264.321	1.781	30	1	CDEF	
CC(C)COc1ncccc1/C(=N/O)N1CCC=N1	72186183	HBXVGAXADKJHNR-VBKFSLOCSA-N	262.313	1.944	30	1	CDEF	
C#C[C@@H]1C=C[C@H](Oc2ccc(OC)cc2)[C@H](CO)O1	198014483	YQWRMVPHAIGTHC-UGFHNGPFSA-N	260.289	1.392	30	1	CDEF	
C/C=C\C#CC#C/C=C\C=C/[C@H](CCO)OC(C)=O	238758829	XUKMJXPJQROFGG-DASQGMEZSA-N	258.317	1.996	30	1	CDEF	
C=C1[C@H](O)C[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12	95912246	MUROMQNYCWNWFJ-NNDJVZAJSA-N	264.321	1.326	30	1	CDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@]34C[C@@H](O[C@H]4O)[C@@H]12	238733521	OURDJVKQQOPENX-MDTJRQCGSA-N	278.304	1.069	30	1	CDEF	
COc1ccc(N/N=C(\C(=O)O)C(=O)C(F)(F)F)cc1	1857539924	DSPAZEFNAAFVFJ-PXNMLYILSA-N	290.197	1.679	30	1	CDEF	
O=C1Nc2ccccc2/C1=N/NC(=S)N1CCCCC1	3593169	UZAIKJXZMHJGQH-UHFFFAOYSA-N	288.376	1.703	30	1	CDEF	
COc1ccc2cc(CC3=NO[S@@](=O)N3)ccc2c1	40688955	KPGGPIJGGNRTSY-IBGZPJMESA-N	276.317	1.903	30	1	CDEF	
Cc1[nH]n(CCC#N)c2nc(=O)cc(C(F)(F)F)c1-2	103672589	AUJUGOAKGARECZ-UHFFFAOYSA-N	270.214	1.917	30	3	CDEF	
C=C(C(C)=O)[C@@H](C)CO[C@@H]1OC[C@@H](C(C)=O)[C@H]1C	103200600	GHCKVZSVLOKTII-OUJOLJPFSA-N	254.326	1.982	30	1	CDEF	
CO[C@H]1C2=C(OC(C)(C)[C@H]1O)C(=O)c1ccccc1C2=O	29135583	HCCKKIVPDGYCSX-GJZGRUSLSA-N	288.299	1.504	30	1	CDEF	
C[C@H](NC(=O)C(=O)NO)c1ccc2ccccc2c1	28004955	BNFQSPBDDPIXCF-VIFPVBQESA-N	258.277	1.522	30	1	CDEF	
CC(C)(O)c1cn(C2=CC(=O)c3ccccc3C2=O)nn1	84615566	RQFWKYUURLLPND-UHFFFAOYSA-N	283.287	1.426	30	1	CDEF	
N#C[C@H]1N[C@H](CO)[C@H]1c1ccc(C#Cc2cccnc2)cc1	95897858	CEWNZZGSWRHALT-KURKYZTESA-N	289.338	1.421	30	1	CDEF	
CS(=O)(=O)N1CCC[C@]2(CC[C@@H](CCC#N)O2)C1	96018983	SJVXSLRIQNZJKO-NEPJUHHUSA-N	272.370	1.263	30	3	CDEF	
CN(O)C(=O)CC[C@H](c1ccccc1)P(=O)(O)O	95553131	IVXUMQUJFAYDTH-SNVBAGLBSA-N	273.225	1.533	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cn[nH]c(=N)c1	587910172	MURQTZZAKVAQKY-UHFFFAOYSA-N	259.696	1.951	30	1	CDEF	
N#C[C@@H]1CNC(=O)[C@@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524848	LZWYNWFRFKMKKC-PIGZYNQJSA-N	296.326	1.539	30	1	CDEF	
Cc1ccc(/C=N/Nc2nc(=O)nc3[nH][nH]cc2-3)cc1	1772597365	GJWLPKBHEQCQOI-MKMNVTDBSA-N	268.280	1.352	30	1	CDEF	
C#Cc1cccc2cc(CC3=NO[S@@](=O)N3)ccc12	34347656	HIQRGNIWZRATAC-IBGZPJMESA-N	270.313	1.876	30	1	CDEF	
COc1ccccc1C#CC(=O)N1C[C@@H]2CNC[C@@H](C2)C1	103257442	YMRJXVSGWTVBLL-OKILXGFUSA-N	284.359	1.115	30	1	CDEF	
C=C1[C@H](C(=O)C=C(C)C)O[C@@H]2[C@@H]1CC[C@@](C)(O)[C@@H]2O	2356478088	RIXLJEHCUPAPRJ-DIAXPKBXSA-N	266.337	1.367	30	1	CDEF	
COC1=C(N)C(=O)c2c(ccnc2-c2ccccc2N)C1=O	29558701	BVQDOBVOOACILX-UHFFFAOYSA-N	295.298	1.527	30	1	CDEF	
CCOC(=O)CN1C(=O)[C@@H](OC)[C@H]1C(S)(CC)CC	73162937	JHDDWDFFRMDJLQ-QWRGUYRKSA-N	289.397	1.264	30	1	CDEF	
COc1cccc2cc(CC3=NO[S@@](=O)N3)ccc12	40454592	JZPJYDWHGPKXGT-IBGZPJMESA-N	276.317	1.903	30	1	CDEF	
O=C(/N=C1\N=C(O)CCN1)Nc1cccc(F)c1	84616492	FQUKFUPGHFFFDR-UHFFFAOYSA-N	250.233	1.663	30	1	CDEF	
C=C1C(=O)C/C=C(\C)[C@@H](O)[C@@H](O)[C@H]2[C@@H]1CC2(C)C	85883019	YEIMVIJKXVOUFS-WHVZNBDHSA-N	250.338	1.846	30	1	CDEF	
CC(=O)O[C@H]1CC(=O)C=C2[C@@](C)(O)CCC[C@@]21C	238787933	WSHZSFQZXOPQES-IHRRRGAJSA-N	252.310	1.759	30	1	CDEF	
COc1cc(O)c2c(c1OC)C(=O)C(O)=C(C)C2=O	95486167	DRMWUIZYRWGHQN-UHFFFAOYSA-N	264.233	1.620	30	1	CDEF	biogenic,in-vitro
O=C1C=CC=C/C1=C\NNC(=S)N[C@@H]1C[C@H]2C=C[C@H]1C2	263591185	LJSZJOYPTHYFJC-CTANNQCISA-N	287.388	1.499	30	3	CDEF	
C=CCC1([C@H](C)CC)C(=O)N(C)C(=O)N(C)C1=O	12503084	CDKJETHMMUVSNV-SECBINFHSA-N	252.314	1.645	30	1	CDEF	world
CC1=CC(=O)/C(=C/NOCc2ccc(C)cc2)C(=O)O1	13122756	SZSBICAQTLFULB-JYRVWZFOSA-N	273.288	1.930	30	3	CDEF	
COC1=CC=C/C(=C\NNc2ccc(C(=O)O)cc2)C1=O	13123147	ZTAYAGHILIOWKT-PKNBQFBNSA-N	286.287	1.854	30	3	CDEF	
COC1=C(O)C(=O)c2c(OC)c(C)cc(O)c2C1=O	14761259	GHDGVDSFWGUXAE-UHFFFAOYSA-N	264.233	1.504	30	1	CDEF	
CCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccccc1	13546036	TUUMURVUDGZZQZ-GFCCVEGCSA-N	285.365	1.915	30	1	CDEF	in-vivo
COc1ccc(N(CC(=O)O)C(=O)CCS)c(OC)c1	28259756	XHIVFCFUQFKFPY-UHFFFAOYSA-N	299.348	1.441	30	1	CDEF	
C=C1CO[C@@H]2[C@H](C)C(=O)C[C@H]3[C@@H]2[C@]1(O)C(=O)C[C@H]3C	2356395903	WZCAALLBFMLHLR-VVPNNZBXSA-N	264.321	1.123	30	1	CDEF	
C/C(=N\C(=N\c1ccccc1)N1CCOCC1)N(C)C	100794440	OTOCZXHBZMAIPY-GHFUZXGHSA-N	274.368	1.986	30	1	CDEF	
C[S@](=O)C=CC#CC=C1C=C[C@]2(CCCO2)O1	2356560838	HGPOBYCDHSNTNP-GUYCJALGSA-N	250.319	1.859	30	1	CDEF	
COC1=C(N)C(=O)c2c(ccnc2-c2ccccn2)C1=O	29545934	PPGBIAIFIJTRDL-UHFFFAOYSA-N	281.271	1.339	30	1	CDEF	
CC1=C[C@@H]2O[C@@]3(O)C[C@@]4(CO4)[C@](C)([C@H]3O)[C@@]2(C)CC1	34459921	SSTQGEBHEZQSQQ-QAIIKZMUSA-N	266.337	1.360	30	1	CDEF	in-vitro
C=C(C)[C@H]1C[C@@]2(CO)C(=CC1=O)CC[C@@H](O)[C@@H]2C	229775678	VXPARNCTMSWSHF-ZGFBFQLVSA-N	250.338	1.847	30	1	CDEF	
CCCCCCCCCCN1C[C@H](O)[C@H](O)C1=O	84605047	AKGADVWJSWIGAE-STQMWFEESA-N	257.374	1.691	30	1	CDEF	
CN=c1scc(C)n1/N=C/c1ccc2c(c1)OCO2	263592334	YOZPQVTVHKUPCG-KFEJGTAHSA-N	275.333	1.999	30	3	CDEF	
O=C(NO)[C@H](Cc1ccccc1)NCc1ccccc1	1772614212	LABMDEIVGYZPJW-HNNXBMFYSA-N	270.332	1.893	30	1	CDEF	
C[C@@H](CC(C)(C)C)OC[n+]1ccn(C)c1/C=N/O	5734796	PQQFMAKVKNKKRI-NSHDSACASA-O	254.354	1.920	30	1	CDEF	
Cc1ccccc1C(=O)/C=C(\O)C(=O)N[C@H](C)C(=O)O	1857610607	MMHFHEAXFHEOKB-JBBGTMGVSA-N	277.276	1.209	30	1	CDEF	
C=C1[C@H]2[C@H](CO)C[C@](C=O)([C@@]1(C)C1CCCC1)[C@@]2(O)OC	2356354918	APDVYWCYZJTSMI-RKOFLFEYSA-N	294.391	1.901	30	1	CDEF	
Cc1ccc(-c2nc(N3CCOCC3)nc(O)c2C#N)cc1	3649635	DOSITVUCESTLFK-UHFFFAOYSA-N	296.330	1.866	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1F	103242328	YTCMWLGPXUAAIJ-AAEUAGOBSA-N	261.300	1.210	30	1	CDEF	
CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC#N	57522212	WMERLGNSWALBJL-DGCLKSJQSA-N	274.320	1.898	30	1	CDEF	
CC1=CC(=O)[C@@H](O)[C@@H](C)[C@]12CC[C@H]([C@@](C)(O)CO)C2	100826367	DQOOWVDEQWNBKX-GCPZOVCVSA-N	268.353	1.042	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)[C@@H](O)C[C@@H]12	2356545318	QKQGXZIVYKJKBQ-MELADBBJSA-N	264.321	1.494	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](O)C3=C[C@@H](OC3=O)[C@@H]12	2356582857	ZNDUGJVJCMSDAD-LOWDOPEQSA-N	276.288	1.037	30	1	CDEF	
CC1=C2C[C@]34O[C@]3(C)C[C@@H]3N[C@]34[C@@H](C)C[C@@H]2OC1=O	2356795422	LZWWEWXPJDKRIW-DDFPKHPFSA-N	261.321	1.300	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1C[C@H](O)/C(C)=C/CC[C@@]1(C)O[C@H]21	31861914	RZUCCKARTVHQBW-BLLHLODKSA-N	264.321	1.733	30	1	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2C(=C)CC[C@@H]12	34508896	RQNNFZZLPUJGMA-KBRXKUPHSA-N	264.321	1.184	30	1	CDEF	
C[n+]1ccn(COCCC[Si](C)(C)C)c1/C=N/O	194959432	MSDXFCQFXCJYBP-UHFFFAOYSA-O	270.429	1.823	30	1	CDEF	
COc1ccc([S@](=O)C/C=C/C=C/C(=O)NO)cc1	13679878	BHWJJQKFCHXYLD-HSBJZRDYSA-N	281.333	1.421	30	1	CDEF	
COC(=O)[C@]1(C#N)CC(=O)N(C)[C@@H]1c1ccccc1	203469835	DCBJACGVOAJSAV-OCCSQVGLSA-N	258.277	1.273	30	3	CDEF	
CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)OCC#N	57522216	WMERLGNSWALBJL-WCQYABFASA-N	274.320	1.898	30	1	CDEF	
N#CCCCOc1ccc(O)cc1/C(O)=C/C(=O)C(=O)O	101029897	GLGOVUDBKRUXKW-FLIBITNWSA-N	291.259	1.627	30	1	CDEF	
CCOC(=O)C1=C(N[C@@H]2C[C@@H]2c2ccccc2)OCC1=O	29555582	IPBVXNACNULKOS-VXGBXAGGSA-N	287.315	1.506	30	1	CDEF	
COc1ccc(/N=C(\NC#N)NC(C)(C)C)c(OC)n1	26578378	XJRMYJNKTRVYKX-UHFFFAOYSA-N	277.328	1.545	30	1	CDEF	
CCCC=C[C@@H]1C=CC(=O)[C@H](O)[C@H]1C(=O)[C@H](C)O	2356577577	IEIDOBRKKCUFLS-SVBLFDIKSA-N	252.310	1.025	30	1	CDEF	
COC[C@H](NC(C)=O)C(=O)NCc1ccc(N=[N+]=[N-])cc1	45259606	KCICITJABMBMFX-LBPRGKRZSA-N	291.311	1.396	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1c[nH]c2ccccc12	96270297	JUEILIJRHXPVKI-NSHDSACASA-N	296.330	1.412	30	1	CDEF	
CC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@@]2(C)[C@@H](O)C[C@H](O)C3(C)C	238777568	ICGLVNYUWABLDK-QBOXMOKDSA-N	250.338	1.536	30	1	CDEF	
Cc1ccc(C(=O)/C=C/c2nc3c(O)nc(O)nc3[nH]2)cc1	587965698	OYBKTZPQVBVVGI-VOTSOKGWSA-N	296.286	1.969	30	1	CDEF	
C[C@H](CS)C(=O)N1C[Si](C)(C)C[C@H]1C(=O)O	1857767607	HIELEDJWYDZOEX-SFYZADRCSA-N	261.419	1.095	30	1	CDEF	
CC1=C[C@H]2O[C@@H]3C[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(C)CC1=O	5757734	BURHPZJXARNGQY-LACSLYJWSA-N	264.321	1.219	30	1	CDEF	
CC1(C)OC2=C(C[C@@H]1O)C(=O)c1ccccc1C2=O	14686367	ZWWVIPQQWSJFHS-NSHDSACASA-N	258.273	1.880	30	1	CDEF	
CC(=O)CC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O	2356323519	BXRJUUVNHMWIGC-UHFFFAOYSA-N	260.245	1.772	30	1	CDEF	
CC1(C)CC2=C(C(=O)O[C@@H]3CC(=O)C(C)(C)[C@H]23)C1=O	2356382383	YPJVNNBPZVIFLM-LDYMZIIASA-N	262.305	1.823	30	1	CDEF	
C[C@]1(C=O)C(=O)CC[C@]2(C)[C@@H]3CC(=O)O[C@@H]3CC[C@H]12	105482583	HCWZQNNOOOZJLI-IUPFNGILSA-N	264.321	1.903	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@H]2[C@H]2[C@@H](C)C(=O)C[C@@H]12	100778061	ZAPNUFCAIXITRW-YQABPPAXSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
C=C1CC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@]1(O)[C@H]1O[C@@]12C	2356513002	NRGAJUGIHPEOKU-HFCCCUMQSA-N	262.305	1.692	30	1	CDEF	
COc1ccc(/C=C/C(=O)CCN2CCOCC2)cc1	27517885	VTVIQKGJPAVLRP-GORDUTHDSA-N	275.348	2.000	30	1	CDEF	
CCCCCCCCN(O)N[C@H](COC)C(=O)O	2356874329	YUZRIRALIQJXQE-LLVKDONJSA-N	262.350	1.642	30	1	CDEF	
N#Cc1ccc(CN2CCC=C(CCC(=O)NO)C2=O)cc1	64746213	TZQOFBJXTJXLPY-UHFFFAOYSA-N	299.330	1.503	30	1	CDEF	
CC1=CC(=O)[C@]23C[C@@H]4CN(C)CC[C@@H]4[C@@H]2[C@@H](O)C[C@@H]3C1	238776645	ADRPSBGLUHNVOU-IHFPKREYSA-N	275.392	1.861	30	1	CDEF	
C=C(CN(C)C)c1nc2cc(C#N)c(C#N)cc2[nH]1	587191634	WDHFASPNRDWITO-UHFFFAOYSA-N	251.293	1.881	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@@H](O)[C@H]3[C@@H](C)C(=O)O[C@@H]3[C@@H]12	9212384	YMUOZXZDDBRJEP-YKMKITBRSA-N	262.305	1.390	30	1	CDEF	biogenic,in-vitro
NS(=O)(=O)c1ccc(CC/N=C\c2ccccc2)cc1	100468941	PLCQVPWOCPLUCO-ATVHPVEESA-N	288.372	1.996	30	1	CDEF	
CCCOc1nc(C[C@@]23CCCC[C@H]2O3)cc(=O)n1C	101299782	DZIJNQSZEMAROJ-DOMZBBRYSA-N	278.352	1.823	30	1	CDEF	
C[C@](O)(C(=O)Nc1cccc(C#N)c1)C(F)(F)F	26375741	VGNSGFKTZXGVAW-JTQLQIEISA-N	258.199	1.810	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]2(CO)CCC1=O	2356470918	IAMFKDDXKYZXLZ-RERXCJRKSA-N	264.321	1.616	30	1	CDEF	
CC(=O)OCc1[nH]c2c(c1C)C(=O)C(N1CC1)=C(C)C2=O	27106248	GTTCFXOKHIDTRD-UHFFFAOYSA-N	288.303	1.355	30	1	CDEF	
COC1=CC(=O)[C@H]2C=Cc3cc(OC)cc(O)c3[C@H]2C1=O	2356502150	YZRDRHDKXCBEEY-BMIGLBTASA-N	286.283	1.810	30	1	CDEF	
C=C1[C@H](CO)[C@H]2[C@@H](C(C)(C)O)CC[C@@]1(C)[C@H]2CO	2356657995	ANWYATHSGKVXRD-MJDBTJCESA-N	254.370	1.577	30	1	CDEF	
O=[S@@]1NC(Cc2ccc(Br)cc2F)=NO1	34489280	GPSGXHZXOQZHBR-OAHLLOKOSA-N	293.117	1.643	30	1	CDEF	
N#Cc1c(N)cc2c(c1N)Cc1cc(O)c(O)cc1O2	473244388	JRCSCKPVPIDZBG-UHFFFAOYSA-N	269.260	1.830	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(C)=C/C[C@H](O)[C@@]1(C)O[C@@H]21	156768380	BBXAUSVGMAQCDJ-MPFAERRBSA-N	264.321	1.733	30	1	CDEF	
N#Cc1ccc2cccc(OP(=O)(O)O)c2n1	2047565	NQLPTOOPFMPCHQ-UHFFFAOYSA-N	250.150	1.578	30	1	CDEF	in-vivo
CC1=C[C@]2(CC1=O)[C@H](C)C[C@H](O)[C@H](C(C)C)[C@H]2O	2356326453	XBWCLRXIMHVQNH-WKZARQIDSA-N	252.354	1.926	30	1	CDEF	
C[S@](=O)C=CC#CC=C1C=C[C@@]2(CCCO2)O1	2356560837	HGPOBYCDHSNTNP-DYVFJYSZSA-N	250.319	1.859	30	1	CDEF	
CC(C)[C@]1(O)[C@H](O)C[C@]2(C)CC(=O)[C@]3(C)O[C@@H]3C[C@H]21	2356854897	QXCSOGIPNMVPKI-LHFMFSFRSA-N	268.353	1.281	30	1	CDEF	
C=C([C@@H](C)C(C)=O)[C@@]1(OC(C)=O)OC(=O)C=C1OC	80929152	MNZYWYKDSAVJSR-FUXBKTLASA-N	268.265	1.114	30	1	CDEF	
CC(C)N(C(=O)[C@@]12[C@@H]3[C@H]4[C@@H]1[C@@H]1[C@@]4(C#N)[C@H]3[C@@]12C#N)C(C)C	254144258	JKMMPESTJKFHEJ-KGCOCHHQSA-N	281.359	1.787	30	1	CDEF	
O=C1C=C[C@]23CCN(Cc4cc5c(cc42)OCO5)[C@@H]3C1	13410559	LUMDZQACZMCPFS-CVEARBPZSA-N	269.300	1.770	30	1	CDEF	
C[C@]1(N2CCOCC2)C[C@@H]2C(=[N+]1[O-])CCC/C2=N/O	19319750	TWKPIJREXZINBS-VVUJKFQMSA-N	267.329	1.020	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1CC[C@H](CO)[C@H]12	2356458849	UOPTVADENNIYLB-WFQJECDVSA-N	264.321	1.040	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@@]12O	2356403705	SBMVCYUMWSRJRE-PIHSVORRSA-N	266.337	1.406	30	1	CDEF	
Nc1nc(-c2ccccc2)nc2ncc(/C=N\O)nc12	27330358	LCGGCKMYYZPUHH-APSNUPSMSA-N	266.264	1.477	30	1	CDEF	
CC1=C2C[C@H]3[C@]4(CC[C@@]3(C)O)O[C@]4(C)C[C@H]2OC1=O	2356594852	JWHUQGSGJAYGAG-BBIZWXPBSA-N	264.321	1.711	30	1	CDEF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC[C@]2(C)O[C@@H]2C[C@H]1O	2356598426	PNXAVRUABLDLOM-BFWDZPHWSA-N	266.337	1.813	30	1	CDEF	
CC1(C)OC(=O)C(C=Nc2ccc([N+](=O)[O-])cc2)C(=O)O1	2356841594	QZOWKSIYQWCDFY-UHFFFAOYSA-N	292.247	1.749	30	1	CDEF	
CCOC(=O)[C@]1(C)CCN1C(=O)c1cccc(C#N)c1	61904437	KWKJQFFSZFNOBG-HNNXBMFYSA-N	272.304	1.726	30	3	CDEF	
C[N+]1(CC#CCN2OCCC2=O)CCc2ccccc2C1	40592680	LWYVWJGROINZMY-UHFFFAOYSA-N	285.367	1.357	30	1	CDEF	
CCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@H]1CO	89456077	FAUJNJKIHJSYDO-YJNKXOJESA-N	273.417	1.429	30	1	CDEF	
Cc1cc(C#Cc2nc3cncnc3[nH]2)ccc1[N+](=O)[O-]	587262807	YBIRNZOROBINKO-UHFFFAOYSA-N	279.259	1.969	30	1	CDEF	
CC1(C)O[C@@H]1[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21	962915067	AEFBLMLYWSWCAC-VZJVUDMVSA-N	279.311	1.817	30	1	CDEF	
C[C@]1(N2CCOCC2)C[C@H]2C(=[N+]1[O-])CCC/C2=N/O	19319709	TWKPIJREXZINBS-MRGAIZKKSA-N	267.329	1.020	30	1	CDEF	
COc1cc(OC)c(-c2cn3ccc(=N)[nH]c3n2)cc1C#N	1857608224	USEZNVITUHWBGT-UHFFFAOYSA-N	295.302	1.698	30	1	CDEF	
Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2ccccc2C1=O	28958335	WBYWEHLFFOFMMD-POHAHGRESA-N	271.232	1.945	30	1	CDEF	
C#Cc1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1	64527121	VHAQAUBUHICMFQ-ZOBORPQBSA-N	285.299	1.485	30	1	CDEF	
CC1([C@@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCCC1	26578465	NNVMGIFWFVGAFC-NDBYEHHHSA-N	261.369	1.797	30	1	CDEF	
CC(N[C@@H]1CSC[C@@H]1O)=C1C(=O)C[C@H]2[C@H]1C2(C)C	2356581902	PQVBWGZQKVVXDJ-IZWKTGJZSA-N	267.394	1.571	30	1	CDEF	
C=C(C)[C@@H]1O[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2[C@H]1O	2356697861	UJFPBIAXTXQMNB-RABLLNBGSA-N	258.273	1.386	30	1	CDEF	
O=N/C=C(\N/N=C/N1CCNCC1)c1ccc(F)cc1	34783255	WOGNGIKERRDHRV-XMHXKSDUSA-N	277.303	1.329	30	3	CDEF	
O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2ccccn2)o1	40980975	GKXDQPQTSOUTSI-NTUHNPAUSA-N	291.292	1.903	30	1	CDEF	
CC(C)C[C@H](NC(=O)C1CCCCC1)C(=O)NCC#N	82065167	KIIRHFNWCGFYFF-ZDUSSCGKSA-N	279.384	1.737	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cn(C)c(=O)cn1	587912216	CVUOFEGNDFCPAA-UHFFFAOYSA-N	274.707	1.842	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@](CCC=O)(C(=O)O)O2	587410309	ZXDRAWUGMCCOHS-CQSZACIVSA-N	277.276	1.345	30	1	CDEF	
N#Cc1ncc(-c2nc3ccc(C(N)=O)cc3[nH]2)s1	587022643	SYQGWRCGMWRYQZ-UHFFFAOYSA-N	269.289	1.657	30	1	CDEF	
C[C@]1([C@H]2CO2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962902819	VMLJWZIABZUGOR-LOWVWBTDSA-N	251.257	1.039	30	1	CDEF	
C[C@]1([C@H]2CO2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963220829	FOLXREOHWODEKV-FMKPAKJESA-N	284.315	1.448	30	1	CDEF	
CC[C@H](C)/N=c1\c(O)c(O)\c1=N/c1ccc(C#N)cc1	13806440	DBRCETFVPGKNQH-CGUQJCJZSA-N	269.304	1.777	30	1	CDEF	
CCCNC1=C(Cl)C(=O)c2cccnc2C1=O	1857573182	HGFMTFBSHWSREJ-UHFFFAOYSA-N	250.685	1.911	30	1	CDEF	
CCCCCCCC(=O)C[C@H](O)S(=O)(=O)O	103273907	CCFIDZHUKHPTSA-SNVBAGLBSA-N	252.332	1.512	30	1	CDEF	
O=C(/C=C(\O)c1nnn[nH]1)c1c[nH]c2ccc(F)cc12	101694850	FOGKNCQPNCLQNC-WCIBSUBMSA-N	273.227	1.602	30	1	CDEF	
CNC(=O)[C@@]1(C)OC(O)=C([C@H](C)c2ccccc2)C1=O	100869367	WYTWHVFMOQVWHE-PSLIRLAXSA-N	275.304	1.664	30	1	CDEF	
O=C(O)C[C@H]1CC(=O)C2=Cc3c(O)cc(O)cc3O[C@H]21	2356605851	UACPZHANTSZJDS-RCNPXXIZSA-N	276.244	1.306	30	1	CDEF	
COc1cc2c(cc1OC)C(=O)C([N+](=O)[O-])=C(O)C2=O	39215336	YUSXNPPLWVOLQB-UHFFFAOYSA-N	279.204	1.129	30	1	CDEF	
CCC[C@@]1(C(=O)OC)C=C2C(=C(C)C(=O)[C@@H]2C)CN1	33913707	HPZHUUGTFAHAEA-PSLIRLAXSA-N	263.337	1.763	30	1	CDEF	
C=C(C)[C@H]1C[C@@H]2[C@H](C[C@H](O)[C@@]2(C)O)C(C)=C[C@@H]1O	85826959	PVVBFDHTOFZQOY-JNWWKETESA-N	252.354	1.638	30	1	CDEF	
C=CCC1=C[C@@]2(O)C[C@@H](C(C)(C)O)O[C@@]2(OC)CC1=O	141278480	YSMFIVZRODHGNY-CFVMTHIKSA-N	282.336	1.095	30	1	CDEF	
CNC(=O)[C@H]1C[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	587235327	NPHMUVOTJXKEAD-SFYZADRCSA-N	274.711	1.937	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(CCNC[C@@H]1C#N)[C@@H](C2)C3=O	587438780	IABNSVNDZPTPIZ-KNHMANMVSA-N	284.315	1.314	30	1	CDEF	
CN(O)C(=O)C[C@H](O)c1ccc(Br)cc1	1857560835	ILJOQGOHPRYRLB-VIFPVBQESA-N	274.114	1.720	30	1	CDEF	
C[C@@H](S)C(=O)N[C@@H](Cc1ccccc1)C(=O)O	5138787	BXXQVYQHHJUMOQ-SCZZXKLOSA-N	253.323	1.117	30	1	CDEF	
C=CC1([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCCC1	13648739	VBUZSADDFRYATJ-ZOBORPQBSA-N	273.380	1.963	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)[C@@H]3O[C@@]3(C)[C@@H]12	169354957	IQFFYNSHANWLIR-ACSNOGEASA-N	260.289	1.551	30	1	CDEF	
N=c1[nH]c(=N)c2nc(/C=C/C(=O)c3ccccc3)ccc2[nH]1	1857654060	VJIAJVCQJUZWHT-VQHVLOKHSA-N	291.314	1.746	30	1	CDEF	
CC1=C[C@H]2O[C@@H]3C[C@@H](O)[C@](C)([C@@]2(C)[C@@H](O)C1)[C@@]31CO1	100257486	HSKDIWXLQLBLPQ-CJJZWMLWSA-N	266.337	1.011	30	1	CDEF	endogenous,in-man
C[C@H](S)C(=O)N1c2ccccc2C[C@H]1C(=O)O	27319438	IDZOPVMUGVSSDZ-XVKPBYJWSA-N	251.307	1.347	30	1	CDEF	
COC1=CC(=O)/C(=C2/C=C(c3ccccc3)N=C(N)N2)C=C1	104023678	QUYPOTYHRWBKFC-SQFISAMPSA-N	293.326	1.869	30	3	CDEF	
CC[C@](C)(C(=O)CCO)C1=CC(=O)[C@H](C)[C@H](C)O1	2356721991	VLRFDSXMCYGPAS-ISTVAULSSA-N	254.326	1.862	30	1	CDEF	
CC(C)C(=O)[C@H]1C[C@@](C)(O)C2=C([C@H]1O)[C@H](C)CC2=O	238773701	HSKFMRHLLSXFBY-NRYLCXMISA-N	266.337	1.249	30	1	CDEF	
C=C1CC[C@H](O)/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)C1	523041804	SWSLGFOBHAQXHO-FBGMGJCOSA-N	264.321	1.492	30	1	CDEF	biogenic
C=CCn1c(=O)cc(Nc2ccc3c(c2)CCC3)[nH]c1=O	13798099	XFLKRCJKWRFIRC-UHFFFAOYSA-N	283.331	1.955	30	1	CDEF	
C[C@@]12COS(=O)(=O)CC1=C(c1ccc(F)cc1)C(=O)O2	169343913	ISGPYYXRPWGECG-CYBMUJFWSA-N	298.291	1.255	30	1	CDEF	
CCOC(=O)/C(C(=O)c1ccc[nH]1)=C1/CCCN1C	1654389	SKQUHBTXWAZGHB-QXMHVHEDSA-N	262.309	1.740	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC(=O)C(C)=CCC[C@@]1(C)O[C@@H]21	253666631	MZDVWXBIIWIBTB-GZCFXPHUSA-N	262.305	1.941	30	1	CDEF	
C=C1C(=O)O[C@@H]2C(C)=C[C@H](OC(C)=O)C[C@]3(C)O[C@@H]3C[C@H]12	2356643654	ANQMUIJXUXKAPB-YTBGYOSVSA-N	292.331	1.914	30	1	CDEF	
C[C@]12C=CC3=C[C@H](CO)C[C@H](O)[C@H]3[C@@]1(C)C(=O)C=CO2	2356835698	KUIUVKRUEXQWDJ-MIHSHTPBSA-N	276.332	1.350	30	1	CDEF	
O=C(CCCCCn1cc(-c2ccccn2)nn1)NO	40404157	GTLHXYFEKZCSHL-UHFFFAOYSA-N	275.312	1.406	30	1	CDEF	
COc1cccc2c1C(=O)C([C@@H](C)O)=C(CC(C)=O)C2=O	238776218	QBHNGFXJGYIVTI-SECBINFHSA-N	288.299	1.731	30	1	CDEF	
CC1(C)O[C@H]1COC(=O)c1ccc2c(c1)OCO2	238776346	MNCWBEWAQSHYLH-NSHDSACASA-N	250.250	1.750	30	1	CDEF	
C[C@@H]1[C@@H](O)C[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@H]1CC[C@]21CO1	238772123	HJXGUAIRSRWQOH-CXVGIJJFSA-N	266.337	1.360	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C3/CC[C@H]4O[C@@]4(CC[C@@H]12)[C@H](O)OC3	238735647	FFYHZUWNWSTGHZ-VFJVIQAPSA-N	278.304	1.071	30	1	CDEF	
C#Cc1ccc(NC(=O)c2cn(CCOC(C)=O)nn2)cc1	95595300	NAQIHIZMDGIKOI-UHFFFAOYSA-N	298.302	1.075	30	1	CDEF	
C#Cc1ccc2c(c1)Cc1cc3c(O)nc(O)nc3nc1-2	587560888	BFHJSCFMAMOSLC-UHFFFAOYSA-N	275.267	1.989	30	1	CDEF	
C=C[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O	13645228	PHVNBKLWNINRKE-YVECIDJPSA-N	268.357	1.155	30	1	CDEF	
C[C@H]1CCC[C@H](O)C=CC=CC(=O)CCC(=O)O1	2356447279	YZNVCTMDYKESIP-NWDGAFQWSA-N	252.310	1.925	30	1	CDEF	
CN1[C@@H]2CC3=C(C(=O)C[C@@H](c4ccccc4)O3)[C@H]1[C@H](O)C2	238740830	VMLHZHSLMGIVED-XZBIERFOSA-N	285.343	1.809	30	1	CDEF	
CC(=O)O[C@H]1CCC2=CC(=O)[C@]3(C(C)=O)O[C@@H]3[C@]2(C)[C@H]1C	238734665	IIKXPKBPGMPATO-VXEJCKRLSA-N	292.331	1.590	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	238749484	DCVONVXPVPZIGR-WJLGXSQGSA-N	264.321	1.182	30	1	CDEF	
C#Cc1ccc(S(=O)(=O)/N=C(\O)NCCCC)cc1	13809290	QKHCGTBZNDYWTO-UHFFFAOYSA-N	280.349	1.660	30	1	CDEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2C[C@H]1O	6441877	ZEZFRBHOAWDOET-GZMAELKISA-N	266.337	1.813	30	1	CDEF	
C#CC#CCC[C@@H]1O[C@H]1C(=O)NC=Cc1ccccc1	2356441601	XVVAIJOFKZUMAB-JKSUJKDBSA-N	265.312	1.958	30	1	CDEF	
C#CCNc1nc(SC)nc(CCO)c1Cl	28653465	JISKQCKXWXDTIE-UHFFFAOYSA-N	257.746	1.432	30	1	CDEF	
CC(C)c1nnnn1CC#CI	27645398	XHSZXFZRQQCKKR-UHFFFAOYSA-N	276.081	1.192	30	1	CDEF	
CC1=C(O)C(=O)[C@]2(O)C[C@@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C	2356584909	WWSCHJNVBFNZCH-ZAJSEHCFSA-N	280.320	1.659	30	1	CDEF	
C=C[C@@H](CO)[C@H]1CCN2CC=c3c([nH]c4ccccc34)=C2C1	2356834936	UEAMQCIIGBDLBI-KBPBESRZSA-N	294.398	1.577	30	1	CDEF	
CCCCCCCCN(O)N[C@H](COC)[C@@H](C)O	2356874169	YTOSQZCWPSINPI-CHWSQXEVSA-N	262.394	1.939	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H](O)[C@H]12	238772720	WMVRNUCMFRNMFV-SXZLGQQPSA-N	264.321	1.733	30	1	CDEF	
CCOC(=O)c1cn(C[C@@H]2CO2)c2ccc(F)cc2c1=O	96909065	NDJZCUCMBZYPEB-SNVBAGLBSA-N	291.278	1.716	30	1	CDEF	
C[C@H]1C=C2N3CCC=C4C(=O)C[C@H]([C@H]1O)[C@@]42CCC3	238768785	PTEBXFXCFVNVOZ-KVFNFIISSA-N	259.349	1.882	30	1	CDEF	
C=C1OC(=O)c2c(O)cc(OC)c(C)c2[C@]1(C)O	13459685	KVGGUNZKZGOZHC-CYBMUJFWSA-N	250.250	1.601	30	1	CDEF	
CC#CC#C/C=C1/O[C@@]2(CCCO2)C[C@H]1OC(C)=O	14611658	KJCLIZWIRSAGDL-RBBJQHAHSA-N	260.289	1.756	30	1	CDEF	
CC1(C)CC[C@H](C(=O)N2CCC[C@H]2C(=O)O)[C@H]1S	27417146	YIRPYRJERIRJFI-LPEHRKFASA-N	271.382	1.797	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@@]2(CO)CCC1=O	2356470919	IAMFKDDXKYZXLZ-UZOMYAKVSA-N	264.321	1.616	30	1	CDEF	
CC1=C[C@H](O)[C@@H]([C@](C)(O)CC=CC(C)(C)O)CC1=O	2356649776	YQOUNJAHPFHRSD-CORIIIEPSA-N	268.353	1.351	30	1	CDEF	
O=[S@@]1NC(C[C@H]2CCc3ccccc3C2)=NO1	34371902	YCYDDKAOAROWNU-HUTHGQBESA-N	250.323	1.694	30	1	CDEF	
O=C(NO)c1cc2ccn(Cc3ccccn3)c2cn1	45302414	VZNXDZCBJCDCAS-UHFFFAOYSA-N	268.276	1.599	30	1	CDEF	
C=C(C)CN1CCN(CC(=C)C)[C@H](C2=NCCN2)C1	84462213	XJPMSWZXDJNZFD-AWEZNQCLSA-N	262.401	1.127	30	1	CDEF	
CC(C)COc1ccc(-c2cc(=O)[nH]c(N)n2)cc1C#N	95561459	WVQWUBPIFLOXTK-UHFFFAOYSA-N	284.319	1.926	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC[C@](C)(O)[C@@H]21	257477984	LVABKRFKENTQBT-RQVRSSQJSA-N	266.337	1.406	30	1	CDEF	endogenous,in-man
N#Cc1nc(Cl)cc2nc(Cc3ccc(=N)[nH]c3)[nH]c12	587253719	NZJPRMAKCSRCIQ-UHFFFAOYSA-N	284.710	1.881	30	1	CDEF	
CC(C)(C)OC(=O)NCCOC(=O)/C=C/C(=O)C1CC1	1857602257	RHMLPKYDBDEHIR-VOTSOKGWSA-N	283.324	1.590	30	1	CDEF	
C[C@H]1CCC[C@@H](O)C=CC=CC(=O)CCC(=O)O1	1857627920	YZNVCTMDYKESIP-RYUDHWBXSA-N	252.310	1.925	30	1	CDEF	
O=C(SC[C@@H](O)[C@@H](O)CS)c1cccs1	13687426	QRUCCBJNKMZJKZ-NKWVEPMBSA-N	264.393	1.273	30	3	CDEF	
COc1cccc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)c1	13864219	UFVSKVNXAJRTMK-MNOVXSKESA-N	261.325	1.235	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(=O)C[C@]1(C)CC[C@H](O)O[C@H]21	14884276	LBKCMFUBEOROEX-BGPZULBFSA-N	280.320	1.341	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@H]2[C@@H]1C[C@H](O)/C(C)=C\CC[C@@]1(C)O[C@H]21	5566223	RZUCCKARTVHQBW-SGJADOISSA-N	264.321	1.733	30	1	CDEF	
CC1=C(N)C(=O)[C@@]2(C(=O)C1=O)[C@H](C(C)C)CC[C@H]2C	2356848755	PIGBFRXBCWBHTG-OWCSCZDJSA-N	263.337	1.629	30	1	CDEF	
CN(C)c1ccc(/C=N\Nc2ncnc3[nH]cnc23)cc1	32155062	GGGQWIAICGUXJU-GXHLCREISA-N	281.323	1.865	30	1	CDEF	
C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@@H](C)[C@]1(O)C=CC(=O)[C@@]21C	33831882	OYBKYXUMZIXQDT-PXKFQOSKSA-N	264.321	1.470	30	1	CDEF	biogenic,in-vitro
C=C[C@H]1CC[C@]2(O)[C@](C=C)(C1)C[C@]1(O)C[C@@H](O)C=C[C@@]12O	195361507	PTICJLVVHGYEPQ-SJRVDFGRSA-N	292.375	1.063	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@]1(O)C=C[C@@]2(C)O	238751923	RXOIKFWKDNBHPU-OOAGNDBOSA-N	264.321	1.182	30	1	CDEF	
C/C(COc1ccccc1)=N\N=C1/NC(=O)CS1	95578115	FOAQVLYLTYHFNO-NTEUORMPSA-N	263.322	1.660	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@@H](C1)C(C)=CC(=O)[C@@H]2O	238788820	CRFWXWCXVKSPOS-REJLFOLJSA-N	264.321	1.940	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)CC(=O)[C@H]12	299844289	IGDZAGDUPNOYHK-RCOZXWCPSA-N	262.305	1.941	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)[C@@H](O)C[C@@H]([C@@H](C)CO)C[C@@H]12	5838885	YRSSFUSUDSNDDL-SIGLWIIPSA-N	252.354	1.927	30	1	CDEF	
CC(=O)O[C@H]1CCc2c1[nH]c1c2C(=O)C=C(N2CC2)C1=O	13558538	NLRQPAAVAARJLS-NSHDSACASA-N	286.287	1.144	30	1	CDEF	
C[C@H](S)[C@@H](Cc1ccccc1)C(=O)NCC(=O)O	13861156	WMSNQEDFXILECN-GXSJLCMTSA-N	267.350	1.364	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@H](O)C[C@@H](C)[C@@]2(O)C1	2356421941	ZPZGGVVOEUMVOB-OJVARPOJSA-N	254.370	1.862	30	1	CDEF	
CCCC[C@@]1(C)C=CC(=C2C(=O)OC(=CC(=O)O)C2=O)O1	2356498245	NPKYNQPMKHIDCY-HNNXBMFYSA-N	292.287	1.870	30	1	CDEF	
CC(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@@H]1O[C@@]1(CO)CC[C@H]2O	2356728852	WAYKLJZCQJLECB-MZHQWRCYSA-N	254.370	1.960	30	1	CDEF	
CN1CCc2nc(C#Cc3ccccn3)ccc2C1=O	71340957	XAFARXNNTARHCK-UHFFFAOYSA-N	263.300	1.505	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@H]12)[C@](C)(O)C[C@@H]3O	238755818	GJZRCZNNCFCMSY-CEGJCCPISA-N	264.321	1.326	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@@]3(C)C[C@@H](O)[C@@H]12	238742349	SYSSJSZLJSTGFH-FTMFAVGFSA-N	264.321	1.733	30	1	CDEF	
C=C1C[C@H](NCCCCCCCC)[C@H](O)[C@H](O)[C@@H]1O	253883980	QRDFEMRIALCKEO-LJISPDSOSA-N	271.401	1.348	30	1	CDEF	
CN1CC(=O)N2c3ccccc3C(C)(C)[C@@]2(S)C1=O	169347687	ADIHKWRODOBPAY-AWEZNQCLSA-N	276.361	1.409	30	1	CDEF	
CCO/C(O)=C1\CN2C[C@@H](CC[C@@H]2CN(C)C)C1=O	100952478	ONWKWAMFSRFAOY-HDPZEZBOSA-N	268.357	1.017	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C/C(C)=C/CC[C@@]1(C)O[C@H]21	117004628	DAIIXEWQEXVGNA-AMTRQYNDSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@@H]2C/C(CO)=C\CC/C(C)=C/[C@@H](O)[C@H]12	137621990	YNPBZSCRCPJJDJ-UUDLHEPBSA-N	264.321	1.494	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](C=O)CC[C@H]1O	238758963	CNCUVASZDQFGKH-DMLGPZFASA-N	264.321	1.470	30	1	CDEF	
N#Cc1cccc(Cn2cc(Cl)cc(C(N)=O)c2=N)c1	141885343	DYAJWGPPARHWFY-UHFFFAOYSA-N	286.722	1.640	30	1	CDEF	
C=C(C)CSC1=CC(=O)C(NC[C@@H](C)O)=CC1=O	1857754344	JHCYZPPSVMLIBV-SECBINFHSA-N	267.350	1.186	30	1	CDEF	
CCc1n[nH]c(=O)n1/N=C(\C)c1ccc([N+](=O)[O-])cc1	6010067	BEBDRRHWAQIOIW-OVCLIPMQSA-N	275.268	1.314	30	1	CDEF	
N[C@@H](CCCC/N=C/[C@@H]1C(=O)Nc2ccccc21)C(=O)O	169721070	XNYAAPXIZDCGEH-FAJFRMSXSA-N	289.335	1.375	30	1	CDEF	
O=CC#Cc1ccc(C#CC=C2SCC2=O)s1	2356436780	ZNTHHYHHUONGDY-UHFFFAOYSA-N	258.323	1.850	30	1	CDEF	
CO/C(=N/S(=O)(=O)c1ccc(C)cc1)N(C)C	103184889	KVBFFYXHWZSMOD-VAWYXSNFSA-N	256.327	1.248	30	1	CDEF	
C/C(=N\NC(N)=S)[C@@H](C)Oc1ccc([N+](=O)[O-])cc1	103271169	MDENCHIATQUVIS-OREIZAMCSA-N	282.325	1.571	30	1	CDEF	
O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)CCS	28099723	KRTZBIZCUPFKSP-GUBZILKMSA-N	257.355	1.551	30	1	CDEF	
C=C[C@H]1C[C@@H](C(C)(C)O)O[C@]12CC(=O)C(C)=CC2=O	100775793	MATQAMIEUDKYBO-VZJVUDMVSA-N	264.321	1.575	30	1	CDEF	endogenous,in-man
CCCCCCCOC(=O)O[C@H]1OC(=O)C[C@@H]1O	43598058	UWJPLHUMMQHTSP-GXSJLCMTSA-N	260.286	1.744	30	1	CDEF	
C/C(O)=C1/C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C1=O	238733114	ADTDXFWSOBUFSD-OEMOTLHWSA-N	270.288	1.610	30	1	CDEF	
Cc1ccc([C@@H](OCC(=O)N(C)O)P(=O)(O)O)cc1	95553697	RRNKZJYPJAPRFT-NSHDSACASA-N	289.224	1.036	30	1	CDEF	
CCc1cc(O)c2c(c1O)C(=O)C(O)=C(O)C2=O	238776769	WXALYZVJGPQUET-UHFFFAOYSA-N	250.206	1.367	30	1	CDEF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)C=C[C@H]3[C@H]1C5	253673092	PFBSOANQDDTNGJ-YGSYIFCWSA-N	283.327	1.406	30	1	CDEF	in-vitro
CCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@H]1O	253635721	ATSMWXUVNXRYAN-NDKCEZKHSA-N	259.390	1.038	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cn(C)[nH]c1=N	587908982	GOAUBMRBRWGVID-UHFFFAOYSA-N	261.712	1.894	30	1	CDEF	
COC(C[C@H]1O[C@H]1C(=O)COCc1ccccc1)OC	13879089	RJAOZECOXVGCNY-HIFRSBDPSA-N	280.320	1.549	30	3	CDEF	
C=C[C@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@@H]1C(=C)CO	15054167	BJNRYKWHTCAVLA-JVFXBBKESA-N	266.337	1.286	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]21	15059914	YGMIBVIKXJJQQJ-VZVGFJKFSA-N	262.305	1.246	30	1	CDEF	in-vitro
N=C(NO)N/N=C\c1cc(Cl)cc(Cl)c1O	17191719	OKBDYMDEHJJFAB-BASWHVEKSA-N	263.084	1.536	30	1	CDEF	
CC1=C2C[C@@H]3[C@H](C)C(=O)C=C[C@@]3(C)C[C@]2(O)OC1=O	2356403582	NXRHZEONSPJBHI-VFTLWLRUSA-N	262.305	1.740	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C3CC[C@@H]4O[C@@]4(CC[C@@H]12)[C@@H](O)OC3	2356630804	FFYHZUWNWSTGHZ-CUZKYEQNSA-N	278.304	1.071	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@@H](c2ccccc2)CN1	28714249	LVFHUMVIFHRKIO-ILXRZTDVSA-N	269.348	1.647	30	1	CDEF	
CC(=N)[C@H](C#N)C(=O)COc1ncnc2ccccc12	36023157	ZOCFMYQTEWRJJZ-NSHDSACASA-N	268.276	1.757	30	1	CDEF	
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1ccc(OC)cc1	31905019	ZDMDZPQMOOBVIE-VFGUOTHHSA-N	283.287	1.629	30	3	CDEF	
O=[S@]1NC(C[C@H]2CCc3ccccc3C2)=NO1	34371906	YCYDDKAOAROWNU-XYZCENFISA-N	250.323	1.694	30	1	CDEF	
C/C=C\C[C@@H](NC(=O)c1ccccc1)C(=O)NCC#N	81146738	VWQRCMXMVYQOMR-XQJDBVBESA-N	271.320	1.391	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](O)/C=C(\C)CCC1=O	49112293	VHFDUPDINCLGLT-NUWIJMFHSA-N	262.305	1.701	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C[C@@H](O)C(=C)CC[C@@H]12	238756030	KQCHEWVHXSAJIA-QDUDXYOVSA-N	264.321	1.492	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)[C@H](O)C(=C)CC[C@@H]12	238755771	JRYNTQNUYYMUED-VANIRJIDSA-N	264.321	1.492	30	1	CDEF	
O=C1C(N2CCCC2)=CC(=O)c2c1cc1n2CCC1	13556170	UZLVPJTYFRFHPJ-UHFFFAOYSA-N	256.305	1.793	30	1	CDEF	
C=CCOC(=O)N[C@H](C[N+](=O)[O-])c1ccccc1	8689918	RHGIEPVVQCJBOT-LLVKDONJSA-N	250.254	1.917	30	1	CDEF	
CCCc1cc(=O)[nH]c(SCCCCCC(=O)NO)n1	28527253	HRQFWCOGDJQTFV-UHFFFAOYSA-N	299.396	1.880	30	1	CDEF	
CCCCCC[C@H](N)C(=O)N(O)CC[N+](C)(C)C	64560802	CPQBXFLJDQBWMH-LBPRGKRZSA-N	260.402	1.208	30	1	CDEF	
CC(C)[C@@H]1CC[C@@]2(C)[C@H](CO)[C@H]1[C@H](CO)[C@@]21CO1	2356445672	JRMKRTNHXOMLAA-IWTMDLJTSA-N	254.370	1.675	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CC[C@H](O)C(=O)[C@@H]3C[C@@H]12	2356471714	XGQQKXZSTGPMRZ-ROKJBNPBSA-N	250.294	1.224	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CCC=C(C)C(=O)C[C@H]12	2356516874	MZDVWXBIIWIBTB-PBOSXPJTSA-N	262.305	1.941	30	1	CDEF	
CC/C(=N\NC(N)=S)c1cccc([N+](=O)[O-])c1	36178643	BTQZWQBDFKXQEG-FMIVXFBMSA-N	252.299	1.542	30	1	CDEF	in-vivo
CC1=C2C(=O)c3c(C)coc3C[C@@]2(C)[C@H](O)CC1=O	40848649	FMBVVKHYOPPYEC-ABAIWWIYSA-N	260.289	1.983	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1C[C@H]3O[C@@]3(C)[C@H]21	238763747	KPUVIAXOGUUGET-GJJLGPNWSA-N	262.305	1.199	30	1	CDEF	
Cc1ccc(/C(=N\NC(N)=S)c2ccccn2)cc1	95594177	KMIWLEQWHCJESK-GHRIWEEISA-N	270.361	1.976	30	1	CDEF	
N#Cc1nc2nc(-c3ccc(F)c(N)c3)[nH]c2nc1C#N	587139775	VWEHCTXVFYPFFG-UHFFFAOYSA-N	279.238	1.485	30	1	CDEF	
C#CCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC	1857585069	WZXQFZNRZDYMKY-LBPRGKRZSA-N	293.344	1.030	30	1	CDEF	
C=CCCN1C[C@@H]([C@H]2CCCCN2)C[C@@H](C(=O)O)C1	5157733	OBCHXBBJYUVKDO-BFHYXJOUSA-N	266.385	1.727	30	1	CDEF	
COc1ccccc1/C(O)=C/C(=O)/C=C(\O)C(=O)O	5889793	VBMMVOBSMVNEDI-SQXCDDPUSA-N	264.233	1.690	30	1	CDEF	
CCCCNC(=N)c1cccc(/C=N/N=C(N)N)c1	13861131	JYKCTGWFBYUZEK-GIJQJNRQSA-N	260.345	1.009	30	1	CDEF	
Cc1c(N2C[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Cl	14967206	INWVYYLEFLPGMU-VXGBXAGGSA-N	291.738	1.895	30	1	CDEF	
COc1ccc(C[C@@H](N=O)C(=O)NCCS)cc1OC	169727928	APNSIRTYPNXKTD-SNVBAGLBSA-N	298.364	1.427	30	1	CDEF	
CCCCC[C@H](O)[C@@H](CC=O)SC[C@@H](N)C(=O)O	2356284829	SALPDUSHMTYYOH-OUAUKWLOSA-N	277.386	1.030	30	1	CDEF	
Cn1c([N+](=O)[O-])cnc1C=C1C(=O)c2ccccc2C1=O	28958633	BUWBDCKXKLWLFN-UHFFFAOYSA-N	283.243	1.791	30	1	CDEF	
CCN(CC)CCS/C(=N/O)c1nonc1C	28226168	VJRNDWGYRXYOQR-ZHACJKMWSA-N	258.347	1.589	30	1	CDEF	
C=C[C@@H](O)C#CC#C[C@H](O)/C=C\[C@@H](O)CCCCCC	34073170	VAHRGQLBSHWDKX-AJOYBBIHSA-N	276.376	1.789	30	1	CDEF	
CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(F)cc2)NC1=O	1857608728	XZCUTJYNUBTXLH-CZAWJFPGSA-N	277.295	1.950	30	1	CDEF	
Cc1cnc2c(c1)C(=O)C1=C(OC(C)(C)C[C@H]1O)C2=O	1630726	YIMVNPNFSCHJGD-SECBINFHSA-N	273.288	1.583	30	1	CDEF	
Cc1cccc([C@H]2O[C@H]2S(=O)(=O)N2CCOCC2)c1	26294786	UNKVGIKEAKWBKV-OLZOCXBDSA-N	283.349	1.054	30	1	CDEF	
CC1=CC[C@H](O)[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]2CC1	2356392754	NVMYBXMBRSFQGR-BBWHYJIMSA-N	266.337	1.813	30	1	CDEF	
O=C[C@H]1CCCCN1C(=O)C(=O)C1CCCCC1	26955454	AORZHSYXWNBPLK-GFCCVEGCSA-N	251.326	1.716	30	1	CDEF	
C=C(CCO)C1=CCN([S@@](=O)C(C)(C)C)[C@H]1CCO	61943272	YBSOSWPZIILRFN-ORAYPTAESA-N	287.425	1.380	30	3	CDEF	
CC#CC#CC=C1C=C[C@@]2(CC[C@H](OC(C)=O)CO2)O1	2356485589	MAHUDAPJBQCAMM-HOTGVXAUSA-N	272.300	1.922	30	1	CDEF	
N#Cc1cc(-c2n[nH]c(-c3ccnc(C#N)c3)n2)ccn1	49013718	LDTILRVDNRDWEX-UHFFFAOYSA-N	273.259	1.672	30	1	CDEF	
C#CC#C[C@@H](OC(C)=O)c1ccccc1C(=O)OC	238740699	HZESUMDEVRGUII-CQSZACIVSA-N	256.257	1.714	30	1	CDEF	
COc1ccc2c(c1C[C@H](O)C(C)(C)O)CC(=O)C=C2	238776488	UQNYXEDJMHVKEC-HNNXBMFYSA-N	276.332	1.508	30	1	CDEF	
C=C[C@@H]1C[C@@H](C(C)(C)O)O[C@@]12CC(=O)C(C)=CC2=O	230071924	MATQAMIEUDKYBO-DGFSRKRXSA-N	264.321	1.575	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)C[C@H](O)[C@H]3O)C[C@H]12	238766866	LANQWJXRFYURRQ-DJEPCVJESA-N	264.321	1.326	30	1	CDEF	
O=C1C[C@@H]2C[C@@H]3O[C@@H]3[C@H]3c4cc5c(cc4C(=O)N1[C@H]23)OCO5	17219979	KDZJEULNTPVKAH-IZEHWJSWSA-N	299.282	1.041	30	1	CDEF	
COC(=O)C1=CC[C@@H]2[C@H](C[C@]3(C)O[C@H]3CC1)OC(=O)[C@@H]2C	2356384140	LHKOMUOZSOOUEK-OKWUCSIUSA-N	294.347	1.995	30	1	CDEF	
C[C@H]1C(=O)O[C@@]23C[C@H]4CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@@]12O3	2356428942	DEMOLTPRDNTMQA-OFBSHFJPSA-N	266.337	1.852	30	1	CDEF	
O=C(O)/C(O)=C/C(=O)c1c[nH]c2ccc(Cl)cc2c1=O	101655050	JSWKOSQABDRVDV-WCIBSUBMSA-N	293.662	1.891	30	1	CDEF	
CC=CC=CC(O)=C1C(=O)C(C)=C(O)[C@@](C)(O)C1=O	2356468119	REQRRQKXUWRLQY-CQSZACIVSA-N	264.277	1.666	30	1	CDEF	
C#CCn1cc2c(c1-c1ccccc1)c(=O)n(C)c(=O)n2C	61920896	FTXLMWZPIPGYPJ-UHFFFAOYSA-N	293.326	1.339	30	3	CDEF	
CC#CC#CC=C1C=C[C@]2(C[C@@H](OC(C)=O)CO2)O1	2356523031	DHCRCTPXDITURB-HUUCEWRRSA-N	258.273	1.532	30	1	CDEF	
N#C/N=C(/NCCCc1ccccc1)NCCc1c[nH]cn1	49089212	CGWIQIDEPCKACR-UHFFFAOYSA-N	296.378	1.601	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](C)C(=O)C[C@H]1O	196149221	CDBASCXKUBOQGK-PFFVFGBXSA-N	264.321	1.470	30	1	CDEF	biogenic,in-vitro
C=C(CO)[C@@H]1Oc2cc(C(C)=O)c(O)cc2[C@@H]1OC	238784021	MCRPKFMBAQSGDE-KBPBESRZSA-N	264.277	1.592	30	1	CDEF	
CCO[P@]1(=O)O[C@]2(C)C(=O)C=C[C@@]2(C)[C@H]1C(=O)OC	253917113	GCURELXYNPGULU-JMUKCBQISA-N	288.236	1.692	30	1	CDEF	
N#Cc1cc(F)ccc1-c1nc2c(O)nncc2[nH]1	587158588	OYQGQBSWROOLJZ-UHFFFAOYSA-N	255.212	1.736	30	1	CDEF	
CC1=C(O)C(=O)c2c([nH]c3c(O)c(C)ccc3c2=O)C1=O	13307919	NAVRJLGYRKFYEW-UHFFFAOYSA-N	285.255	1.753	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@]1(C)[C@@H](O)CCC(=C)[C@@]21O	13486663	CFUWPZZLCJXNSQ-CYHVGBIXSA-N	264.321	1.326	30	1	CDEF	in-man
Cn1cc(C(=O)c2ccccc2)cc1CCC(=O)NO	13559538	HVWJGMCMKAILER-UHFFFAOYSA-N	272.304	1.694	30	1	CDEF	
C[C@@]1(O)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O	13815631	FEQAAOPVXRHVBW-QGZVFWFLSA-N	293.278	1.642	30	3	CDEF	
O=N[C@@H](Cc1cccc([N+](=O)[O-])c1)C(=O)NCCS	169727906	AAYHGPCYCTYEQD-JTQLQIEISA-N	283.309	1.318	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)CCC1=O	2356389435	VESUKDMAKCGNIQ-MJBXVCDLSA-N	262.305	1.701	30	1	CDEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1C[C@@H](O)[C@@](C)(O)[C@@H]2O[C@@H]12	100782371	YFDIAFVTFRYMNI-BMJAIKTRSA-N	268.353	1.447	30	1	CDEF	endogenous,in-man
COC1=CC(=O)/C(=C2\NC(N)=NC=C2c2ccccc2)C=C1	104026961	QGLUXCSDZKNCDI-SSZFMOIBSA-N	293.326	1.869	30	3	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(C(=O)OC)CC[C@@H]12	2356450488	WMFALZHZUSDAPF-KWCYVHTRSA-N	294.347	1.756	30	1	CDEF	
COc1ccc2c(c1C[C@@H](O)C(C)(C)O)CC(=O)C=C2	2356770029	UQNYXEDJMHVKEC-OAHLLOKOSA-N	276.332	1.508	30	1	CDEF	
O=C(O/N=C/c1cccc(F)c1F)N1CCOCC1	35804143	IZSNKKORPVHTIG-OVCLIPMQSA-N	270.235	1.768	30	1	CDEF	
CC(C)CC1=C(c2ccc(O)cc2)C(=O)N(O)C1=O	40390796	OVZPMQOYHUYDEQ-UHFFFAOYSA-N	261.277	1.950	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](O)[C@H]12	263635952	BLDTUWFMPJJRPR-MCIONIFRSA-N	264.321	1.494	30	1	CDEF	
COc1cc2c3c(c1)OC1(CCN(CC#N)CC1)[C@@H](C2)C3=O	587437610	KFKZWJBSTYNHFD-ZDUSSCGKSA-N	298.342	1.801	30	1	CDEF	
O=[N+]([O-])c1cc(C#CCO)cc2cc(Cl)c(O)nc12	1857603339	OYEFUZSGXPPIFQ-UHFFFAOYSA-N	278.651	1.846	30	1	CDEF	
CC1=C(C(=O)N(C)CCC#N)C2(CCCCC2)OC1=O	5058833	CVJXCFLZZXQUDM-UHFFFAOYSA-N	276.336	1.935	30	3	CDEF	
COC1=CC(=O)c2c(nc3occc3c2OC)C1=O	14588000	OZZADBLNBUOXLV-UHFFFAOYSA-N	259.217	1.746	30	1	CDEF	biogenic,in-vitro
O=C1C=CC(=O)C([C@@H](/C=N/Cc2ccccc2)[N+](=O)[O-])=C1	169687811	LSWWCQFEKJKFOM-DWKHYPNZSA-N	284.271	1.537	30	1	CDEF	
CC(C)C[C@H](NC(=O)c1cccc(F)c1)C(=O)NCC#N	1857753141	RZEJBLNETBHFMH-ZDUSSCGKSA-N	291.326	1.610	30	1	CDEF	
COC(=O)Cc1cc(=O)n2c3ccccc3n(C)c2c1C#N	1622355	SRGYFFYBTQARRH-UHFFFAOYSA-N	295.298	1.378	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@](C)(O)[C@@H]2C1	2356424947	ADWRZTOQPYELMQ-UXXRCYHCSA-N	254.370	1.863	30	1	CDEF	
C[C@H](CS)C(=O)N1CCc2ccccc2[C@H]1C(=O)O	26143417	DMGKNMLYAQKRNE-SKDRFNHKSA-N	279.361	1.763	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(CO)CCC=C(C(=O)OC)CC[C@H]12	2356470066	LWGFILXHAOZSBK-KGLIPLIRSA-N	292.331	1.676	30	1	CDEF	
CSc1nc(NCCC=O)nc(NC(C)(C)C)n1	64624921	XDHRLUOJUPMUQM-UHFFFAOYSA-N	269.374	1.805	30	1	CDEF	in-vitro
CO/N=C/c1cc(OC)c2c(c1OC)C(=O)C=CC2=O	26381990	NDKHDNKQQVMUJZ-VIZOYTHASA-N	275.260	1.619	30	1	CDEF	
CC#CC#CC=C1C=C[C@@]2(OCCC[C@@H]2OC(C)=O)O1	2356546035	WYXAFJMQIZAQRG-JKSUJKDBSA-N	272.300	1.922	30	1	CDEF	
CC1=C[C@]2(O)[C@H](CC1=O)[C@@H](C)CC(=O)[C@@]2(O)C(C)C	2356735397	UBJXFLRRWCBXGH-OKFJQDPLSA-N	266.337	1.249	30	1	CDEF	
CC(C)C1=C[C@@H]2[C@H](C)CC(=O)[C@H]2[C@](O)(CO)CC1=O	2356863617	URUFDILVJMYHIE-CJIMWGSBSA-N	266.337	1.106	30	1	CDEF	
C=C1C(=O)C[C@H]2[C@H](O)[C@](C)(O)CC/C=C(/C)C(=O)C[C@@H]12	31901374	WMEUFJZUIJWGOO-AZUURQJLSA-N	278.348	1.559	30	1	CDEF	
CC1(C)O[C@@H]2CC(=O)O[C@@H]2C2=C1C(=O)c1ccccc1C2=O	40915604	YNQWJSGTQYKNOA-HWPZZCPQSA-N	298.294	1.855	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)CC(C)=O)=CC[C@@H]12	85641126	FVJAKCWZKUQZHO-VGSLSFOHSA-N	264.321	1.781	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@]2(O)C(=C)[C@@H](O)C[C@@H]12	238769630	SBAZJIWQCOBVQK-HYFYGGESSA-N	262.305	1.102	30	1	CDEF	
C=C(C)[C@@H]1OC2=C(C(=O)c3c(OC)cccc3C2=O)[C@@H]1O	5853842	PWZYXEDCZFMAPK-GJZGRUSLSA-N	286.283	1.664	30	1	CDEF	
O=C1C=C[C@@]23CCN(Cc4cc5c(cc42)OCO5)[C@@H]3C1	13410555	LUMDZQACZMCPFS-HZPDHXFCSA-N	269.300	1.770	30	1	CDEF	
CN(C)c1ccc(-c2csc(N=C(N)N)n2)cc1	27628449	ACAGKYMRVMDUNN-UHFFFAOYSA-N	261.354	1.781	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC[C@]3(C)C[C@@H]3[C@@H](O)[C@@H]12	2356587599	QMSDSSJNVXCRON-OHTRNCERSA-N	278.348	1.572	30	1	CDEF	
CC(C)(C)c1nnnn1CC#CI	27638624	QYPAGADTCJBPGQ-UHFFFAOYSA-N	290.108	1.367	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@]2(C)CC[C@H](O)C(=C)[C@]2(O)C1	2356642459	IHXLVZFFYMUXKT-LXTVHRRPSA-N	252.354	1.783	30	1	CDEF	
O=C1C[C@H](S)C(=O)N1c1cccc([N+](=O)[O-])c1	1911571562	VDQZVSSIHLRLMV-QMMMGPOBSA-N	252.251	1.157	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)C=CC(=O)[C@]3(C)CC[C@H]12	238737746	DZESPMMROLVXTM-OGGHUHLFSA-N	262.305	1.390	30	1	CDEF	
CCOC(=O)[C@](Cc1c[nH]cn1)(c1ccccc1)[N+](=O)[O-]	169318654	CQNYYHXHCYHUAQ-AWEZNQCLSA-N	289.291	1.688	30	1	CDEF	
C[C@H](CS)C(=O)O[C@@H](Cc1ccccc1)C(=O)O	27207522	NJSXXUSGVNMCJK-KOLCDFICSA-N	268.334	1.791	30	1	CDEF	
C=CCCN1C[C@H]2C[C@@H](C1=O)C(=O)N1CCCC[C@@H]21	2356384393	IFSYEEHQUSCGTN-AGIUHOORSA-N	262.353	1.422	30	1	CDEF	
NNC1=NC(c2ccccc2)=C/C(=C2/C=CC=CC2=O)N1	100534537	FVUFJRIFOWEBNK-WYMLVPIESA-N	278.315	1.399	30	3	CDEF	
CC(=O)C1=C(O)CN([C@H]2OCCc3ccccc32)C1=O	101169349	SRUOHRKXCIVFAK-HNNXBMFYSA-N	273.288	1.501	30	1	CDEF	
COc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1	103242335	FMRJGYVHQYUQQA-JSGCOSHPSA-N	273.336	1.080	30	1	CDEF	
COc1ccc(S(=O)(=O)N/N=C/c2ccncc2)cc1	29317261	DPLFFQWXWRPEJU-XNTDXEJSSA-N	291.332	1.403	30	1	CDEF	
C=CCN(CCOC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN	29042827	RBKMRYYKCJETLF-DZGCQCFKSA-N	294.420	1.626	30	1	CDEF	
COc1cc(CO/N=C/[C@@H]2CN3CC[C@@H]2C3)on1	26728349	JQBILJSZEQAZCP-QSUZGKKNSA-N	251.286	1.137	30	1	CDEF	
CC1=C2C3=C(C(=O)C[C@@H](C)C3)[C@@H](C)C[C@]2(O)OC1=O	70451211	GOVDXHQBFLNYLG-VQLIFVOLSA-N	262.305	1.884	30	1	CDEF	biogenic,in-vitro
CCCCCCCCN1C(=O)[C@@H]2COC[C@@H]2C1=O	49777585	ILYBSPRAOTYXIJ-TXEJJXNPSA-N	253.342	1.978	30	1	CDEF	
C[C@@H]1C[C@@H](O)C[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	238749998	MZTXXUYQONWXTD-MRWDUFBYSA-N	278.304	1.812	30	1	CDEF	
C[C@H](CS)C(=O)N1C[C@@H]2CCCC[C@@H]2[C@H]1C(=O)O	261192422	ZQWGKXOILPXFBQ-RCWTZXSCSA-N	271.382	1.654	30	1	CDEF	
Cc1nc(C(C)(C)C)[nH]c2nc(=N)c(C#N)c(N)c1-2	473154980	NTQQFESWRLRSNI-UHFFFAOYSA-N	256.313	1.449	30	1	CDEF	
C=CCOc1cc(OC)ccc1OC[C@H](O)CNC(C)C	169321250	YFJRJFJNGPKNHO-CYBMUJFWSA-N	295.379	1.998	30	1	CDEF	
CC[C@@H](C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1	13806520	KJDNWUCSHXFXNK-QOLQHMEQSA-N	283.331	1.645	30	1	CDEF	
COc1cccc(S(=O)(=O)c2cccc(N)c2C#N)c1	20470	NJNNHBSNFKEPRU-UHFFFAOYSA-N	288.328	1.982	30	1	CDEF	
C=C1[C@H](O)C[C@]2(O)C[C@]3(O)CC(C)(C)C[C@H]3[C@]12C	2356382848	PSEULUATZOYLED-WKZARQIDSA-N	252.354	1.616	30	1	CDEF	
C[C@@H](N)N=C(C(=O)O)c1nc2cc(C(=O)O)ccc2s1	2356452944	IKYLOLYDHRFIOQ-YFKPBYRVSA-N	293.304	1.173	30	1	CDEF	
Cc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1	103242334	ZQOHJGSXRCLPJQ-KBPBESRZSA-N	257.337	1.379	30	1	CDEF	
C=C[C@H]1C[C@@H](C(C)(C)O)O[C@@]12CC(=O)C(C)=CC2=O	100775790	MATQAMIEUDKYBO-XEGUGMAKSA-N	264.321	1.575	30	1	CDEF	endogenous,in-man
C[S@+](CCc1ccccc1)CC[C@H](N)C(=O)O	28259608	LZFVPKBHWZBWSF-SJCJKPOMSA-O	254.375	1.279	30	1	CDEF	
COc1ccc2c(c1)C[C@@H](C(=O)O)N2C(=O)[C@H](C)CS	28259814	AGQFANADMDZKAK-PELKAZGASA-N	295.360	1.603	30	1	CDEF	
C=C1[C@H](O)C[C@@H]2C[C@]3(CO)CCC(C)(C)[C@H]3[C@]12O	2356637797	GFKKVCMMVHTMDU-FPVZYODXSA-N	252.354	1.473	30	1	CDEF	
CC1=C2[C@H](C)[C@H](C)O[C@]23O[C@H](C)[C@@H](C)O[C@]3(O)CC1=O	2356723150	ZKJBPMKFQZIISQ-QIAADKPHSA-N	282.336	1.539	30	1	CDEF	
CO[C@H]1[C@]23O[C@@]2(C[C@@]2(O)CCC[C@@H](C)[C@@]12C)OC(=O)[C@H]3C	2356737428	RCRSNYJKAOYZJJ-DGVKJFARSA-N	296.363	1.621	30	1	CDEF	
CC(=O)c1cc[n+](CCC[n+]2ccc(/C=N/O)cc2)cc1	66166285	ZWWBGLSTYRLCEX-UHFFFAOYSA-O	285.347	1.363	30	1	CDEF	
CC=CCCC(=O)CC1=C(C)C(=O)[C@@](C)(O)[C@H](O)C1	2356815875	CWFBVTSRJIREEZ-HIFRSBDPSA-N	266.337	1.703	30	1	CDEF	
CSCCCCC/C(=N/O)SC[C@H](N)C(=O)O	62238473	ZCCQXWKOMFKYNA-ILETWAPCSA-N	280.415	1.843	30	1	CDEF	in-vitro
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H](O)[C@]3(C)C[C@H](O)[C@@H]12	238761946	WFAAGXPGVHXCKA-DMLGPZFASA-N	264.321	1.182	30	1	CDEF	
C=C1[C@@H](O)C[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2[C@H](C)C(=O)C[C@@H]12	238765758	MUROMQNYCWNWFJ-QQJDPETLSA-N	264.321	1.326	30	1	CDEF	
C#Cc1cccc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c1	586880533	NNCKADJEWGLFMP-UHFFFAOYSA-N	297.339	1.859	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](O)C=C(C)CCC1=O	253740561	VHFDUPDINCLGLT-RDBSUJKOSA-N	262.305	1.701	30	1	CDEF	
COC1=CC(=O)C([C@@H]2COc3cc(O)ccc3C2)=CC1=O	1575086	PDAKXMIQFUHWQC-JTQLQIEISA-N	286.283	1.552	30	1	CDEF	biogenic,in-vitro
COC(=O)N[C@H](c1ccccc1)[C@@H](C#N)C(=O)OC	7992484	JTJGABOYGFEXJN-GHMZBOCLSA-N	262.265	1.396	30	1	CDEF	
C=CCN1c2ccccc2C(=O)[C@H](C)S1(=O)=O	61943364	NUOOSOLQKBUSJV-VIFPVBQESA-N	251.307	1.594	30	3	CDEF	
C[C@H](CS)C(=O)N1Cc2ccccc2[C@H]1C(=O)O	26143905	VIULVJZBDAPFFD-KCJUWKMLSA-N	265.334	1.720	30	1	CDEF	
C=C(C#CC1=C[C@H](O)[C@H](OC)C(=O)[C@H]1O)CCC=C(C)C	2356671217	RCJFBFLKNJWIDL-ZOBUZTSGSA-N	290.359	1.538	30	1	CDEF	
CC1=CC[C@]23O[C@](C(C)(C)O)(C[C@@]12O)C(=O)C=C3C	84712377	JAFPUBAHPUVGPL-RBSFLKMASA-N	264.321	1.265	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C=C(C)[C@]1(O)CC=C(C)[C@H]21	257377701	ALNCFDHHBVHAKC-WPLOAARJSA-N	262.305	1.102	30	1	CDEF	
C=CCCO[C@@H]1Cc2cc3c(O)nc(O)nc3nc21	587560400	BEICBNFYFVNTAX-SECBINFHSA-N	259.265	1.626	30	1	CDEF	
CC1(C)CCC[C@@]1(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N	13687514	UXWNBAHZWQFLMZ-DVOMOZLQSA-N	288.395	1.952	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@@H]12	2356451477	HJMKZIGEGUFLFR-GLLUNKOPSA-N	294.347	1.443	30	1	CDEF	
C[C@@H]1C(=O)C[C@@H]2C[C@]3(C)O[C@@H]3[C@@H]3O[C@H]3C3=C[C@@H](OC3=O)[C@H]21	2356367404	BWXIELKLUFUGQI-GMPBSCFVSA-N	290.315	1.008	30	1	CDEF	
C=C(C)CN1Cc2cccc3c2[C@](O)(C[C@H]1C)C(=O)N3	6488664	HHFCEHFUHAQKOH-BDJLRTHQSA-N	272.348	1.997	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)COc1ccccc1	2356386453	JGYXBLQOTOCYRH-OWCLPIDISA-N	298.386	1.525	30	1	CDEF	
CCOc1ccccc1C1=NO[C@H](C(=O)NO)C1	103254159	SXXAIEUIWZRMLW-NSHDSACASA-N	250.254	1.084	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C[C@@H]2CC1=O	2356769149	ZUVUFMKEYMFMJG-WTDIUWLJSA-N	250.294	1.775	30	1	CDEF	
C=C[C@](C)(O)CC[C@H](O)[C@@]1(C)CC[C@@H](C(C)(C)O)O1	199527058	HSXGLWCOJRXCCK-NZBPQXDJSA-N	272.385	1.773	30	1	CDEF	
C[C@H]1C[C@H]2OC(=O)[C@H](C)[C@H]2[C@@H](O)[C@@H]2C1=CC(=O)[C@H]2C	238781119	VHTBTVRLPXVBLM-TYOVXKSESA-N	264.321	1.326	30	1	CDEF	
N=C(N)N/N=C1\CCSc2ccc([N+](=O)[O-])cc21	96908462	WJCKQKNNBVTOFB-MDWZMJQESA-N	265.298	1.278	30	1	CDEF	
CN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1cccc(C#N)c1	299843651	VWSYWVRFLQODCK-UONOGXRCSA-N	255.321	1.363	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c(O)nc(=N)[nH]c1N	587903407	PYFNPENFBBSHLF-UHFFFAOYSA-N	290.710	1.239	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](O)C[C@@H](O)[C@@]3(C)CC[C@H]12	13486607	VRHFGDDYTIJYIX-WORPLKMKSA-N	264.321	1.326	30	1	CDEF	in-man
Fc1ccc(C#CCO/N=C2\CN3CC[C@H]2C3)cc1	13780108	LBEPAYHAANAFQE-SXXBIRCQSA-N	258.296	1.885	30	1	CDEF	
CC1(C)c2ccc(C#N)cc2[C@@H](n2ccccc2=O)[C@@H]1O	3794433	KDJDVHCCYGADGV-CVEARBPZSA-N	280.327	1.961	30	1	CDEF	
C=C1CO[C@]2(O)C[C@H](C)[C@@H]3CC(=O)C(C)=C[C@H]3[C@]12O	2356439544	UTUIPQCWJRFXEG-PRHQYYMVSA-N	264.321	1.184	30	1	CDEF	
CNC(=O)N[C@@H]1c2cc(C#N)ccc2CC(C)(C)[C@H]1O	26975065	NSNFPYFHLSAXQT-OLZOCXBDSA-N	273.336	1.472	30	1	CDEF	
C[C@@H]1C(=O)C=C[C@]2(C)[C@H](O)C[C@@H](C(C)(C)O)C[C@H]12	2356684638	UGCZKAVFWFYLGE-JUFVYRIHSA-N	252.354	1.926	30	1	CDEF	
C[C@@H]1[C@H](O)C[C@@]2(O)CC3=C(CC(C)(C)C3=O)[C@@]12C	2356740491	MQUPOEIKDGBILH-SVYABLODSA-N	250.338	1.824	30	1	CDEF	
C=C1CC[C@@]2(O)C[C@H]1[C@@]2(C)[C@H](O)C=CC(C)(C)O	2356805743	ZWKHMGLKAAWIBE-RJZRQDKASA-N	252.354	1.782	30	1	CDEF	
CC(=O)C1=C2C=C[C@](C)(O)[C@H](O)[C@H]2[C@@H](C(C)C)C1	2356823089	GITNNEAKNBOKRN-NGFQHRJXSA-N	250.338	1.846	30	1	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNCc1ccc(CO)o1	2356855426	RDEWENFWZAYZDY-HZSPNIEDSA-N	276.380	1.758	30	1	CDEF	
C#CCN(C)Cc1cc2cc(OC)c(OC)cc2oc1=O	1911576571	NPTPYGSJZJTHBK-UHFFFAOYSA-N	287.315	1.875	30	1	CDEF	
N#Cc1ccc(-c2nc3[nH]c(=S)[nH]c(=O)n3n2)cc1	96282951	IONPGRLTJYTHML-UHFFFAOYSA-N	270.277	1.014	30	1	CDEF	
C/C=C(\C)C(=O)OC/C=C/C#CC#C/C=C/C(=O)OC	238778223	BYGJMPLSVFUVSR-NSVSABEVSA-N	272.300	1.788	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@@H](O)[C@@H]12	238751489	WFAAGXPGVHXCKA-BQVODAHPSA-N	264.321	1.182	30	1	CDEF	
C[C@H]1C(=O)O[B@-]2(c3ccccc3)Oc3ccccc3C=[N+]12	299844919	ORTVYJXMWGUOSN-SJCJKPOMSA-N	279.104	1.302	30	1	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)C(=C[C@H](O)C[C@@H]2C)C[C@H]1O	2356327554	DAVVJPQMLBOZPK-PMTDCRIQSA-N	252.354	1.639	30	1	CDEF	
C/C(O)=C1\C(=O)N[C@@H](COCc2ccccc2)C1=O	101813293	KOFLPCBDSGLYOL-UTEVDWOZSA-N	261.277	1.103	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@H](C)[C@@H](O)C[C@H]3O	2356519207	SAODDFTVLOJHHI-ROTUKVCOSA-N	264.321	1.182	30	1	CDEF	
CC=CC1=C(CO)[C@H](O)[C@@H]2O[C@]2(CC=C(C)C)C1=O	2356557274	IIGGBGHNVOFBQW-AEGPPILISA-N	264.321	1.289	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(CO)=C([C@H](C)CCCO)C[C@H]12	2356602593	FUEGWHMVVBAMAL-OWYVNGRQSA-N	266.337	1.576	30	1	CDEF	
CC1=C(O)[C@](C)(CCC(=O)C=CC=CCO)OC1=O	2356615750	JGLRCUKABZRXIW-AWEZNQCLSA-N	266.293	1.588	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](C)[C@@H]3[C@@H](O)[C@@H]12	2356717435	RFBYGVGDYMSKTD-NXYCQSGESA-N	262.305	1.246	30	1	CDEF	
OCC1(CO)CS/C(=N\c2ccc(F)cc2F)N1	34555620	SNDLDFJEZXYFRW-UHFFFAOYSA-N	274.292	1.012	30	1	CDEF	
C=C[C@H]1CC(C)(C)C/C1=C(\CO)[C@H](CO)CC(=O)O	238787357	KQNVPAROHCWJQM-SHVDWDIKSA-N	268.353	1.981	30	1	CDEF	
C#CCCOC[C@H]1CC(=O)c2cc(C)cc(N)c2O1	587398813	FJLHCIJJRZKVHT-LLVKDONJSA-N	259.305	1.951	30	1	CDEF	
CC(=O)OC[C@@H]1O[C@H](C#CC(C)(C)C)C=C[C@@H]1OC(C)=O	13782950	OVHXIQPFJRNNRC-KKUMJFAQSA-N	294.347	1.854	30	1	CDEF	
CCCSC[C@@H](N)[C@H](O)/C(O)=N/Oc1ccccc1	27996209	XIVXYAFRGAGJBC-NEPJUHHUSA-N	284.381	1.768	30	1	CDEF	
O=C1/C(=C/c2ccccc2)CC[C@H]1CN1CCNCC1	40980262	JLYUYGFXADRMLP-STTHAQSSSA-N	270.376	1.954	30	1	CDEF	
CC1=C2CC[C@]2(C)[C@@]2(O)C[C@](C)(CO)C[C@H]2C1=O	85643240	ZPIZSKXOKGRTNT-PMOUVXMZSA-N	250.338	1.825	30	1	CDEF	
C[C@@H]1C(=O)CC[C@H]1Cc1nc2nc(C#N)c(C#N)nc2[nH]1	587964118	YSGRPIFXORSDIG-YUMQZZPRSA-N	280.291	1.254	30	1	CDEF	
Cc1cc(F)cc(Nc2ncc(C(=O)NO)cn2)c1	166767041	SWEWXWNVOONCFB-UHFFFAOYSA-N	262.244	1.787	30	1	CDEF	
C=C1[C@H](O)C[C@H]2[C@@H](C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	100776960	IBIJTDJAWRYXRF-UGRNJJEXSA-N	266.337	1.118	30	1	CDEF	endogenous,in-man
CC(C)=C1C(=O)C=C2CC[C@H](O)[C@H](C)[C@@]2(C)[C@@H]1O	2356719077	NWZKOCPFFSDCBI-YZENIEGJSA-N	250.338	1.990	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@H]1CC[C@@]1(C)O[C@@H]21	32050992	ZNURDDCKOFUOKI-FIPALRBNSA-N	264.321	1.973	30	1	CDEF	
C[C@@]12C=C(O)C(=O)C=C1c1cccc(O)c1C(=O)O2	45349429	YXHIINRNTKTBDX-CQSZACIVSA-N	258.229	1.729	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](CCC=O)(C(=O)O)O2	587410308	ZXDRAWUGMCCOHS-AWEZNQCLSA-N	277.276	1.345	30	1	CDEF	
CCOC(=O)C1=C(O)C(=O)c2ccsc2C1=O	5807811	PYQXPAIMSTWCEK-UHFFFAOYSA-N	252.247	1.502	30	1	CDEF	
Cc1coc2c1[C@@H]1OC(=O)[C@@]3(CC[C@@H]4O[C@@]4(C)C2)O[C@@H]13	169581586	XADIBULSXQTZTI-CTFRNJQSSA-N	276.288	1.817	30	1	CDEF	
CN(CC#CCN1CCCC1)C(=O)CCCCCCCN	27849451	ZVJVPSSFABWHOS-UHFFFAOYSA-N	293.455	1.843	30	1	CDEF	
C=CCOC1=C(OC(C)=O)C(=O)O[C@H]1[C@@H]1COC(C)(C)O1	1857426	SNUSGDPWNYHOPC-UWVGGRQHSA-N	298.291	1.041	30	1	CDEF	
COC1=CC(=O)c2[nH]c(-c3ccccn3)nc2C1=O	26277096	FRKLMPPPTOODPV-UHFFFAOYSA-N	255.233	1.381	30	1	CDEF	
COc1ccc(/C(O)=C2\C(=O)CN(C(C)C)C2=O)cc1	103210006	JRHGDCKTFPRCLA-YPKPFQOOSA-N	275.304	1.784	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)C3=C(C)C[C@H](O)[C@@H]12	238730945	LLUKLZVIROBDGI-ASEORRQLSA-N	260.289	1.311	30	1	CDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@@H](CO)CC[C@@H]12	238786004	UOPTVADENNIYLB-XNJGVTPASA-N	264.321	1.040	30	1	CDEF	
C=C1[C@H](O)C[C@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	5534517	PFDGLXOOSQNAKH-JADMEOHCSA-N	266.337	1.262	30	1	CDEF	biogenic
C/C=C/C(=O)COC(=O)c1c(C)cc(O)cc1O	13334476	KIMBFCFJDPSYCZ-ONEGZZNKSA-N	250.250	1.708	30	1	CDEF	in-vitro
CC(C)CCNC(=O)C/N=C/[C@H]1C(=O)Nc2ccccc21	169724604	BBYVAMIIKDOROI-LFMVTYOGSA-N	287.363	1.955	30	1	CDEF	
C[n+]1ccn2c3nc4ccccc4nc3c(O)c(C#N)c21	1634461	HOYFRBGIWOKKEB-UHFFFAOYSA-O	276.279	1.437	30	1	CDEF	
C=C1CO[C@]2(O)[C@H](O)[C@@H]3CCC[C@H](C)[C@]3(C)[C@@H]3O[C@]132	2356326410	XBYVTWDUPVAIFW-DKERCQQQSA-N	266.337	1.216	30	1	CDEF	
COC(=O)[C@@H]1C[C@@H]2C(=O)C=C[C@H]1N2Cc1ccccc1	26819726	VMMQYTHXDMPLMX-MGPQQGTHSA-N	271.316	1.558	30	1	CDEF	
N#Cc1nc2nc([C@H](N)c3ccsc3)[nH]c2nc1C#N	587025844	IREYRNNTYHVXKI-SECBINFHSA-N	281.304	1.206	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(C(=O)C=CN(C)[C@H]1C)[C@@H](C2)C3=O	587434541	ANEAOBQRULQIGT-OVSFNBESSA-N	299.326	1.598	30	1	CDEF	
N#C/N=C1\NCCC(=O)N1CCc1c[nH]c2ccccc12	5846155	NFLMVSDFAHZXKI-UHFFFAOYSA-N	281.319	1.369	30	1	CDEF	
COC1=C/C(=C/NN(C)C)C=C(Br)C1=O	15952355	SDMOYVHEOUTQCZ-VOTSOKGWSA-N	273.130	1.328	30	3	CDEF	
C#Cc1cc(Oc2cnc(N)nc2N)c(C#C)cc1OC	167882164	BCSAHGLWGNQLEO-UHFFFAOYSA-N	280.287	1.405	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)[C@@H](O)CC=C(C)CC[C@H]12	2356524674	BBXAUSVGMAQCDJ-GEJOOGBSSA-N	264.321	1.733	30	1	CDEF	
CC1=CC(=O)C2=C(C)[C@H](O)C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	2356364204	QEMGOWKJIRKKRI-UWYHIGQYSA-N	262.305	1.390	30	1	CDEF	
COc1ccc(C[C@H]2NC(=O)/C(=C(/C)O)C2=O)cc1	103199438	XDWQENLNDRICOV-HQQGHWSLSA-N	261.277	1.137	30	1	CDEF	
C=C1CCC2=C(CO)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@@H]2C	2356552443	QKZAGVAREZGRQW-QBWSDTANSA-N	264.321	1.184	30	1	CDEF	
CCCCCC[C@@H](N)C(=O)N(O)CC[N+](C)(C)C	64560804	CPQBXFLJDQBWMH-GFCCVEGCSA-N	260.402	1.208	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@@H](O)[C@](C)(O)[C@@H]2C1	39081557	SVUDFAVZLCGQAU-MYYUVRNCSA-N	268.353	1.956	30	1	CDEF	
C#Cn1cc(-c2ccc(F)cc2)nc1C#CCCO	72175382	ILBHDEZWAPRBRP-UHFFFAOYSA-N	254.264	1.862	30	1	CDEF	
C=CCCCCC[C@@H](O)[C@@H](O)CC#CC#C[C@H](O)C=C	33831427	WNVDKDQMWFSCPI-ZACQAIPSSA-N	276.376	1.789	30	1	CDEF	in-man
C=C1C[C@H](NCCCCCCCC)[C@@H](O)[C@H](O)[C@@H]1O	195146163	QRDFEMRIALCKEO-GBJTYRQASA-N	271.401	1.348	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1[C@@H]2[C@]2(C)O[C@@H]2[C@@H]1O	238775208	QHQLGIQQPRVTCT-BTXPOQARSA-N	262.305	1.343	30	1	CDEF	
COC1=C(O)C(=O)c2c(c(O)c3c(C)occ3c2O)C1=O	238758446	SROCFDGEYBKXRD-UHFFFAOYSA-N	290.227	1.947	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cc2c(cn1)=NC(=O)C=2	587912365	FTPMMJCTOADGRH-UHFFFAOYSA-N	296.713	1.084	30	1	CDEF	
O=C(CCCCCONC(=O)c1ccccc1F)NO	169353999	ANZVMWCZDGBOFF-UHFFFAOYSA-N	284.287	1.553	30	1	CDEF	
COc1cc([C@H]2C/C(=C3\C=CC=CC3=O)NN2)ccc1O	100430059	CQHBOZFZYLUUSP-NPRUJURCSA-N	284.315	1.889	30	1	CDEF	
C=C1CC[C@@H]2[C@H](C=C(C)[C@H](O)CC1=O)OC(=O)[C@@H]2C	2356530223	IQADXBOTLZRBFL-WVWOOGAGSA-N	264.321	1.781	30	1	CDEF	
COC1=C(O)C(=O)c2c(cc3c(c2O)C=C[C@H](C)O3)C1=O	2356803927	XOWMBDMQMVVMMM-LURJTMIESA-N	288.255	1.981	30	1	CDEF	
C=CC[C@H](NC(=O)Cc1ccccc1)C(=O)NCCC	36389123	ORSAIDMQMOKQJR-AWEZNQCLSA-N	274.364	1.816	30	3	CDEF	
C/C(=N\NC(N)=S)C1[C@H]2[C@H]3[C@H]4C[C@H]2[C@H]2[C@@H]4C[C@H]3[C@@H]12	195501141	ALFWJIDUOABPHT-CMZOZEGPSA-N	261.394	1.590	30	1	CDEF	
COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@H]2O[C@@]21C	195483739	OTFLUBRPYSLVCB-GZBFAFLISA-N	288.255	1.557	30	1	CDEF	
[N-]=[N+]=Nc1ccc(-c2cnc3nc(N)[nH]c(=O)c3n2)cc1	13474423	NTUUGMJXYUVMQC-UHFFFAOYSA-N	280.251	1.904	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)[C@@H](O)CCC(=C)[C@]21O	15056169	CFUWPZZLCJXNSQ-QIRZIZBZSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
C=CCN1C(=O)C(c2c(O)n(C)c3ccccc23)=NC1=S	16225657	XIQIEWAKSLNGHV-UHFFFAOYSA-N	299.355	1.986	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)CC[C@H]12)C(=O)[C@@H]1O[C@@]31C	169354955	IQFFYNSHANWLIR-KOYBDFIYSA-N	260.289	1.551	30	1	CDEF	
C=C1[C@H](CO)[C@H]2[C@@H](C(C)C)CC[C@@]1(CO)[C@@H]2CO	2356470542	FEEAESAOPLNJIX-KHMAMNHCSA-N	254.370	1.434	30	1	CDEF	
CCC/C=N/N(Cc1ccc(Cl)nc1)/C(N)=N/[N+](=O)[O-]	103175558	IGTJTDNFQPSKJJ-GIDUJCDVSA-N	298.734	1.829	30	1	CDEF	
O=C1C=C(O)C[C@H](c2ccc3c(c2)OCO3)[C@H]1n1cncn1	101653153	NKLXQSXGCPFUTE-IAQYHMDHSA-N	299.286	1.746	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](O)C3=C[C@@H](OC3=O)[C@H]12	2356582859	ZNDUGJVJCMSDAD-UMSGYPCISA-N	276.288	1.037	30	1	CDEF	
O=C(CCCCCNC(=O)CCc1ccccc1)NO	33976659	SCKAYDRNOFMPTG-UHFFFAOYSA-N	278.352	1.801	30	1	CDEF	
COc1cc2c(c(OC)c1O)C1=C(CC2)C(=O)C=CC1=O	42965288	PQDQTDFITALYGL-UHFFFAOYSA-N	286.283	1.817	30	1	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]2[C@H]1C[C@H](O)[C@@]2(C)O	238732820	HPNMBOBKHRBVEU-ASBIXWSPSA-N	266.337	1.262	30	1	CDEF	
CN(O)C(=O)CCC[C@@H](c1ccccc1)P(=O)(O)O	299819784	BJAJYJPPRQEDDK-NSHDSACASA-N	287.252	1.923	30	1	CDEF	
C#Cc1cccc(-c2nc3c(O)nc(=N)[nH]c3[nH]2)c1	586880598	OUGAJAKAGBRDTG-UHFFFAOYSA-N	251.249	1.119	30	1	CDEF	
COc1ccc(N=C(C)c2c(O)nc(=O)[nH]c2O)cc1	1779592285	DBCOCUSNVHTNMZ-UHFFFAOYSA-N	275.264	1.330	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CNCCOc1ccccc1	13522756	QGYJFKCZBHQWRR-ZDUSSCGKSA-N	273.336	1.170	30	1	CDEF	
C[C@H](O)CNC1=CC(=O)C(S[C@@H]2C=CCCC2)=CC1=O	1857640613	KJSJLWUKMLWVPE-WDEREUQCSA-N	293.388	1.718	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3CC[C@@](C)(C[C@@H](O)[C@@H]12)O3	2356330714	UNFXEPQRIHJERL-NJGCVRGFSA-N	266.337	1.813	30	1	CDEF	
CC(C)(O)[C@H]1CC2=C(O1)c1ccccc1C(=O)C2=O	3637504	CSULKNDCWKWSBM-LLVKDONJSA-N	258.273	1.723	30	1	CDEF	
O=C(/N=C/Nc1ccc(C(=O)O)c(O)c1)c1cnccn1	28648368	OLTOCCMXWOCMPM-UHFFFAOYSA-N	286.247	1.161	30	1	CDEF	
C=C[C@H]1[C@H]2C=C(C(=O)O)C[C@@]1(NC)c1ccc(O)nc1C2	2356669301	WGXNRDCZCRXOMJ-QEKSWQHZSA-N	286.331	1.591	30	1	CDEF	
CC1=C2[C@H](O)C[C@H](C)[C@@H]2[C@@H]2[C@@H](CC1=O)[C@@]2(C)CO	2356737164	YIEFDGFNXNISQJ-QGHJXVBHSA-N	250.338	1.537	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@H](O)[C@@]3(C)C[C@H]12	39205579	BPUNWVGCTMEMKQ-KJCLABKISA-N	266.337	1.262	30	1	CDEF	
CCCCC[C@@H]1C(=O)C=C[C@@H]1CC(=O)NCCO	40393066	OFJYPAQENWWQMT-NEPJUHHUSA-N	253.342	1.437	30	1	CDEF	
C=C1CCC[C@]2(C)CC[C@@]3(O)C(=C)C(=O)O[C@H]3[C@@]12O	196700414	MWZZGEICVXRRSD-TUVASFSCSA-N	264.321	1.470	30	1	CDEF	
Cn1c(Sc2ccccc2)c(/C=N/O)c(=O)n(C)c1=O	96173275	YWNCBKMYOPZXKU-RIYZIHGNSA-N	291.332	1.043	30	1	CDEF	
C/C(=N/NC(=S)N1CCNCC1)c1ccccc1	98085565	CRJANVQHCNJKRY-PTNGSMBKSA-N	262.382	1.190	30	1	CDEF	
CCCCCCCC[N+](=O)N[C@@H](COC)C(N)=O	377845200	OHQNLILAMVWQSQ-NSHDSACASA-O	260.358	1.131	30	1	CDEF	
Oc1nc(O)c2ccc(C#Cc3ccccc3)nc2n1	587560497	CMTDPPAWKMOJGB-UHFFFAOYSA-N	263.256	1.836	30	1	CDEF	
C=C(CN(C)C)c1nc2ccc(C(=O)OC)nc2[nH]1	587189596	BNJRMNSPMPJAQU-UHFFFAOYSA-N	260.297	1.319	30	1	CDEF	
NC(=O)c1cccc2c1O/C(=C\c1cc(O)cc(O)c1)C2=O	169348807	ASYLXRWIQKENPT-MLPAPPSSSA-N	297.266	1.813	30	1	CDEF	
OCCN1/C(=N/Cc2ccccc2)NCc2cccnc21	1772596081	HSOXZFRMEJKHRR-UHFFFAOYSA-N	282.347	1.540	30	1	CDEF	
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CCC(C)C	16955024	HEUGEMJVVOMBIB-OWYFMNJBSA-N	298.379	1.458	30	1	CDEF	
CC1=C2C[C@H]([C@H](C)CO)[C@H](O)C[C@@]2(C)C=CC1=O	2356406093	MUTZJZOISVRJQC-NZQZLILVSA-N	250.338	1.847	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@H](O)C(=O)C=C(C)[C@H]2C1	2356393211	CRFWXWCXVKSPOS-CVMIBZJCSA-N	264.321	1.940	30	1	CDEF	
Oc1ccccc1/C=N/n1c(S)nnc1-c1cnccn1	103225644	RTMRUBMVULTXHO-FRKPEAEDSA-N	298.331	1.612	30	1	CDEF	
C[C@@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)O	27861702	OKNXEECYUOGSBZ-KOLCDFICSA-N	267.350	1.364	30	1	CDEF	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@@H]12	195357273	HQTCRHINASMQOA-JJEKRJTGSA-N	264.277	1.239	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)O[C@]13C[C@@H](O)C(=C)[C@H]23	238767932	VDFFOOQJWZHMFH-XGTBMDPHSA-N	262.305	1.343	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)CCCC(=C)[C@]21O	238755769	CMVJNYSIDKGGLC-OEMOEHNSSA-N	264.321	1.326	30	1	CDEF	
CCCCNC(=O)N[S@@+](N)(=O)c1ccc(C)cc1	377836288	QLGNGCINFNYFFX-GOSISDBHSA-O	270.378	1.741	30	1	CDEF	
C=C(CN(C)C)c1nc2ccc(C(=O)N(C)C)cc2[nH]1	587190001	FSBDWMPSKQNTMH-UHFFFAOYSA-N	272.352	1.840	30	1	CDEF	
C[C@H]1CCC[C@@H](O)/C=C/C=C\C(=O)CCC(=O)O1	1772614887	YZNVCTMDYKESIP-PSNQXOFWSA-N	252.310	1.925	30	1	CDEF	
N#Cc1c[nH]c2nc(N)nc(-c3ccccc3CO)c12	1772658111	SLDZWLMVHKLIHU-UHFFFAOYSA-N	265.276	1.571	30	1	CDEF	
C/C(c1nc(N)nc(N)c1-c1ccc(Cl)cc1)=[N+](\C)[O-]	13215093	RSIMQFPNXSFYND-GXHLCREISA-N	291.742	1.911	30	1	CDEF	
CC#Cc1ccc(C#CC#C[C@@H](O)COC(C)=O)s1	14680548	QURSDSORNAEGTR-CYBMUJFWSA-N	272.325	1.398	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@@H]12	169355755	ZVLOPMNVFLSSAA-QUOPSTOCSA-N	262.305	1.246	30	1	CDEF	
Cc1c(-c2nc[nH]c3nccc2-3)nnn1CCCC#N	1857558873	WBQNNTMUSSNQMT-UHFFFAOYSA-N	267.296	1.780	30	1	CDEF	
CC(=O)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26579593	FVOBIZXTSVUSAO-KGLIPLIRSA-N	274.320	1.610	30	1	CDEF	
CCCCCC=CC1=C(CO)C(=O)C[C@H](O)[C@@H]1O	2356717481	STNLGQLIXQWBJR-UONOGXRCSA-N	254.326	1.106	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)C[C@H](O)[C@H](C(C)(C)O)C[C@]12O	2356737241	FJPRABNPMYDAOJ-OSRDXIQISA-N	268.353	1.185	30	1	CDEF	
C[C@H]1C(=O)O[C@@]23CC4=CCC[C@@H](C)[C@@]4(C)[C@H](O)[C@@]12O3	2356864707	VYNJYNZDQXAEMK-NMVPSPRLSA-N	264.321	1.772	30	1	CDEF	
O=C1C=CN2C[C@H]3C[C@H](C[N+]4([O-])CCCC[C@@H]34)[C@H]2C1	86035468	JFDGIEYDTGTBET-NKCSPBADSA-N	262.353	1.660	30	1	CDEF	
COc1cc(O)cc2c1C1=C(CC2)C(=O)C=CC1=O	198611594	UDZFBCPUSPWLBS-UHFFFAOYSA-N	256.257	1.809	30	1	CDEF	
C=CCN1[C@H](C)COc2cccc(F)c2S1(=O)=O	96020554	BPMKTDLKZFRCBI-SECBINFHSA-N	271.313	1.783	30	3	CDEF	
C=C1CC(=O)[C@@H]2C(=C)[C@H](O)C[C@H]3[C@H](OC(=O)[C@@H]3C)[C@H]12	238738326	GEIBYCLALAGPDY-WSTUCBRRSA-N	262.305	1.246	30	1	CDEF	
CC1=C2C[C@@]3(C)C(=C[C@]2(O)OC1=O)C(=O)C=C[C@@H]3C	1857630347	WVJLWHMOVUNDMB-SVGYWBMUSA-N	260.289	1.660	30	1	CDEF	
C=CN1C(C)=C(C(C)=O)NN1c1ccc(C(=O)O)cc1	103271732	HVQFQHFMAPIPBI-UHFFFAOYSA-N	273.292	1.890	30	1	CDEF	
Cc1c[nH]c(-c2nnn(-c3cc(F)cc(C#N)c3)n2)n1	28394818	BKGULEDZLIMLMY-UHFFFAOYSA-N	269.243	1.372	30	1	CDEF	in-vitro
C[C@H](CO)C1=C[C@]2(C)C(=CC1=O)[C@@H](O)CC[C@@H]2C	2356459070	WVUKSFFMVHSMJD-BILRFKGYSA-N	250.338	1.847	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](C=O)C[C@@H](O)[C@H](O)[C@H]2C	62611921	YIGYYGXJIDAEOF-RBTXIFOQSA-N	252.354	1.926	30	1	CDEF	in-man
COC(=O)c1cc2ccc(=O)oc2cc1OC[C@H](C)C=O	2356554795	YIVDUQQHEHTZON-SECBINFHSA-N	290.271	1.793	30	1	CDEF	
C=C1C[C@H](O)C[C@]2(C)CC[C@H]([C@@](C)(O)CO)C[C@@H]12	2356567812	BEVFQWRXZRIPFN-YTFOTSKYSA-N	254.370	1.863	30	1	CDEF	
CC(=O)C[C@]1(O)C(=O)C2=CO[C@H](C)[C@@H](C)C2=C(C)C1=O	2356719468	ZAMIESVSOVVQRX-FFTROKDMSA-N	278.304	1.104	30	1	CDEF	
C=C1[C@@H]2CC(C)(C)[C@@H]2[C@H](O)[C@H](O)[C@]2(C)CCO[C@@]12O	2356721871	QTERRUCSFKBRCE-ZVOPPPCBSA-N	268.353	1.056	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@H]2C(=O)C=C(C)[C@]2(O)C1	299833268	RCSZMJVNECFRFC-XHFWKOTNSA-N	264.321	1.940	30	1	CDEF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cc(C#N)c(C#N)cc2[nH]1	587233768	AHASWALVXASGPP-VHSXEESVSA-N	265.276	1.156	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	14498203	NGPDZEACIWDCKX-RSFNDTQVSA-N	264.321	1.470	30	1	CDEF	endogenous,in-man
C[C@@]1(N2CCOCC2)C[C@@H]2C(=[N+]1[O-])CCC/C2=N/O	19320411	TWKPIJREXZINBS-OYSLBATGSA-N	267.329	1.020	30	1	CDEF	
C=CCN1C(=S)NN/C1=C1\C=Nc2ccccc21	100461816	DXQZSFJFHZQQKI-BENRWUELSA-N	256.334	1.952	30	3	CDEF	
O=C(O)C1=C(N[C@H]2C[C@H]2c2ccccc2)OCC1=O	29552710	AFDWFMPLEJPEJT-UWVGGRQHSA-N	259.261	1.028	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3[C@H]3C[C@@H](CC[C@H]12)C(=O)O3	2356474615	YOFBLNIXKZVLJD-AWWVHFKFSA-N	280.320	1.437	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCC[C@]1(C)O[C@H]21	2356630780	DAIIXEWQEXVGNA-OKWIKPQFSA-N	264.321	1.733	30	1	CDEF	
CCCCCCC=C[C@@H]1O[C@@H]2CC(=O)O[C@@H]2[C@@H]1O	2356800466	RAFLDHZZPYXCPU-UNJBNNCHSA-N	254.326	1.957	30	1	CDEF	
C[C@@H](CS)C(=O)N1c2ccc(O)cc2C[C@@H]1C(=O)O	28264408	XGVPHRKIPNEWDB-WRWORJQWSA-N	281.333	1.300	30	1	CDEF	
Cc1ccc(CCN2CC=C(CCC(=O)NO)C2=O)cc1	38341277	BPYPLZHEGIAUQG-UHFFFAOYSA-N	288.347	1.592	30	1	CDEF	
O=C(CC[C@@H](c1ccc(F)c(F)c1)P(=O)(O)O)NO	72114778	WIEOHPNCBSMHIO-VIFPVBQESA-N	295.178	1.469	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@@H](O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238756683	YMUOZXZDDBRJEP-MAEJKLRXSA-N	262.305	1.390	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](O)[C@H]12	263635954	BLDTUWFMPJJRPR-MJBXVCDLSA-N	264.321	1.494	30	1	CDEF	
C=CCO[C@]1(CC=C)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1	5539007	NDVPZBSZQZALOE-JVLSTEMRSA-N	296.319	1.150	30	1	CDEF	
COC1=CC(=O)c2cc(C)c(C(C)=O)c(O)c2C1=O	13306178	RRQIDDGRIQVTGM-UHFFFAOYSA-N	260.245	1.813	30	1	CDEF	endogenous,in-man
C=CCOc1ccccc1-c1ncc(-c2nnn[nH]2)c(=O)[nH]1	39291396	LZTFTAOBSRLIRY-UHFFFAOYSA-N	296.290	1.182	30	1	CDEF	
C=C[C@](C)(O)CC[C@H](O)[C@]1(C)CC[C@H](C(C)(C)O)O1	2356425166	HSXGLWCOJRXCCK-NEBZKDRISA-N	272.385	1.773	30	1	CDEF	
C[C@@]1(O)C=C(O)C2=C(C1)C(=O)c1ccccc1C2=O	2356359220	GKGLDXQBVYPHOF-HNNXBMFYSA-N	256.257	1.959	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)CC(C)(C)C	2356300883	UXROYUNYUZXNJA-HZSPNIEDSA-N	262.397	1.882	30	1	CDEF	
CCN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-]	103208468	JRCZROCDAQOKQX-SDNWHVSQSA-N	283.719	1.420	30	1	CDEF	
CC(=O)NC[C@H]1CN(c2ccc(C#N)cc2)C(=O)O1	26575225	OIAZVLZXAHABJK-LBPRGKRZSA-N	259.265	1.020	30	1	CDEF	
Cn1cc(O)[nH]/c1=N\C(=O)Nc1cccc(C#N)c1	28569766	FFYSDUUHJBEGFR-UHFFFAOYSA-N	257.253	1.063	30	1	CDEF	
Cc1nc(-c2ccccc2)nc(OCC(=O)O)c1C#N	26730652	UNDLRRGBAHTKHG-UHFFFAOYSA-N	269.260	1.787	30	1	CDEF	
C#CC=C[C@@H]1O[C@]2(C(=O)CC)O[C@@H]3C[C@H]4O[C@H]3[C@H]2[C@@H]14	2356791053	GIVXFSXSWUSARE-SMQWAUCCSA-N	260.289	1.052	30	1	CDEF	
CCO/C=N/n1cnc2c(cnn2Cc2ccccc2)c1=O	96913376	VLACOIUJBLZLAE-WOJGMQOQSA-N	297.318	1.469	30	1	CDEF	
C#CCNC(=O)C1CC2(CC(=O)c3cc(C)cc(N)c3O2)C1	587387685	RUEQUSBZNFCZOY-UHFFFAOYSA-N	298.342	1.441	30	1	CDEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12	13560886	JCRCTLVTPHWAJU-TYRIBLQHSA-N	294.358	1.551	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@@]2(C)[C@@H](O)CC1=O	15057684	RARZBOWMYCHUMB-RUXCEOOXSA-N	264.321	1.614	30	1	CDEF	endogenous,in-man
c1coc([C@H]2CN/C(=N/c3ccc4c(c3)OCO4)N2)c1	169330736	KWQRRBCQDWVDEU-SNVBAGLBSA-N	271.276	1.930	30	1	CDEF	
O=C(O)C1=C(N[C@H]2C[C@@H]2c2ccccc2)OCC1=O	29552704	AFDWFMPLEJPEJT-ZJUUUORDSA-N	259.261	1.028	30	1	CDEF	
NC1=N/C(=C2\C=CC=CC2=O)NC(c2ccccc2)=N1	104026270	POHBUZMTJYOEKQ-SDNWHVSQSA-N	264.288	1.258	30	3	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@]1(O)C=CC(=O)[C@]21C	105113631	LLQCRTZROWMVOL-BDUWQXIASA-N	262.305	1.390	30	3	CDEF	
C[C@@H]1CC(=CC[C@@H](CC(N)=O)CC(=O)O)C(=O)[C@@H](C)C1	2356513205	VUHCEJPYCQSKEW-DCAQKATOSA-N	281.352	1.904	30	1	CDEF	
CC1=C(O)[C@@](C)(CCC(=O)C=CC=CCO)OC1=O	2356615751	JGLRCUKABZRXIW-CQSZACIVSA-N	266.293	1.588	30	1	CDEF	
CC(=O)O[C@H]1[C@@H](C)[C@@]2(C)C=C(O)C(=O)C=C2C[C@H]1O	2356625113	AFFMEDQFAMVRQH-LJZPFKOCSA-N	266.293	1.276	30	1	CDEF	
CC1=CC(=O)C2=C(C1=O)[C@H](O)[C@@H]1[C@H](CC[C@@]1(C)O)C2(C)C	2356675386	TZRVFRBFVXPYHU-WWARLWRMSA-N	290.359	1.559	30	1	CDEF	
CCO[C@H]1C(=O)C(=O)C1=Nc1ccc(C(=O)O)cc1	2356860319	UDWINVWQLBSHJG-GFCCVEGCSA-N	261.233	1.014	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1C(=O)C/C(C)=C\CC[C@]1(C)O[C@H]21	31872027	IGDZAGDUPNOYHK-JESOHBOCSA-N	262.305	1.941	30	1	CDEF	
C[C@H]1CC(=O)N2CCCC3=C(C1)C(=O)[C@H](O)[C@H]3CCC2	136304802	WKGLKBBTLPBSAO-IFUGULHKSA-N	277.364	1.675	30	1	CDEF	
COC1=C(C(C)=O)C(=O)[C@](C)(/C=C/CC[C@H](C)O)O1	238750297	CFANDGBDJFIBOZ-LAQTXOASSA-N	268.309	1.509	30	1	CDEF	
C#Cc1ccc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)nc1	962926535	WYZKLPDPUZSSBH-HOCLYGCPSA-N	296.301	1.890	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CNCCCc1ccccc1	13522761	DKVVXAOVBVZNMB-HNNXBMFYSA-N	271.364	1.723	30	1	CDEF	
CC(=O)OC[C@H]1O[C@H](C#CC(C)(C)C)C=C[C@@H]1OC(C)=O	13782951	OVHXIQPFJRNNRC-SOUVJXGZSA-N	294.347	1.854	30	1	CDEF	
C[C@]1(O)C(=O)C=C2C=C(c3ccc(C#N)cc3)OC=C2C1=O	13815635	FEQAAOPVXRHVBW-KRWDZBQOSA-N	293.278	1.642	30	3	CDEF	
C[C@@H]1C=C(C/C=C\CC#CC#CC#CCO)C(=O)O1	14512612	ZGKQPJRZFFMQMR-IUCKJTJTSA-N	254.285	1.197	30	1	CDEF	
CCOP(=O)(OCC)[C@@](C)(CC)N/C(N)=N/C#N	17254615	VHCXTAABHIDZBZ-JTQLQIEISA-N	276.277	1.764	30	1	CDEF	
COCCOCC1=CS(=O)(=O)c2ccccc2C1=O	27984289	JNMQWCXYVCSDIN-UHFFFAOYSA-N	282.317	1.204	30	1	CDEF	
CC1(C)C[C@H](O)C2=C(O1)C(=O)c1ncccc1C2=O	1648088	JTPFBOKGRLIYEO-QMMMGPOBSA-N	259.261	1.275	30	1	CDEF	
Cn1ccn2c3nc4ccccc4nc3c(=O)c(C#N)c12	6494670	HOYFRBGIWOKKEB-UHFFFAOYSA-N	275.271	1.606	30	1	CDEF	
COC(=O)N[C@@H](c1ccccc1)[C@H](C#N)C(=O)OC	7992485	JTJGABOYGFEXJN-QWRGUYRKSA-N	262.265	1.396	30	1	CDEF	
N#Cc1cc(F)cc(-n2nnc(-c3ncc[nH]3)n2)c1	28394806	OTDATWKPOXSHJP-UHFFFAOYSA-N	255.216	1.063	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC/C(C)=C/[C@@H](O)[C@H]12	100780883	YMNZWKHEJQGPIA-OBQKTHCVSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
N#Cc1cnc(Nc2cc(N3CC[C@H](N)C3)ncn2)s1	28570674	FHVQNINHKOYUII-QMMMGPOBSA-N	287.352	1.086	30	1	CDEF	
O=C1C[C@@H]2[C@H](C=C[C@H](O)[C@@H]2C(=O)C=Cc2ccccc2)O1	2356435779	ORIGEOXWTMPZQD-DYWXZXKOSA-N	284.311	1.748	30	1	CDEF	
O=C1C=CC2(C=C1)O[C@@H]2[C@H]1Oc2cc(O)ccc2C1=O	62236510	TYTGARXNZIJWFO-UONOGXRCSA-N	270.240	1.169	30	1	CDEF	in-vitro
CC(C)O[C@@H]1C=CC(=O)[C@@H](COC(=O)C(C)(C)C)O1	71295900	ACQFQASYGXACRN-NEPJUHHUSA-N	270.325	1.851	30	1	CDEF	
CCCCCCCS(=O)(=O)N[C@@H]1CCOC1=O	43463189	MKRJJWPHQNIBQI-SNVBAGLBSA-N	263.359	1.192	30	1	CDEF	
CC(=O)Nc1cccc(-c2csc(N=C(N)N)n2)n1	13600755	QEYJOMISHYVAMU-UHFFFAOYSA-N	276.325	1.068	30	1	CDEF	
C=CCc1cc(OC)c(OC[C@H](O)C(C)(C)O)c(OC)c1	14680160	JMKNXXVWKVLDNH-AWEZNQCLSA-N	296.363	1.943	30	1	CDEF	
O=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccc([N+](=O)[O-])o1	1860331	CCBCFFSRPUCXIV-RIYZIHGNSA-N	299.246	1.622	30	1	CDEF	
C[C@@H]1C[C@@](C)(O)CC(=CCC2CC(=O)NC(=O)C2)C1=O	2356435240	WAXVPLDGZOMSHG-RFAUZJTJSA-N	279.336	1.106	30	1	CDEF	
CN1CC(=O)/C(=C(/O)c2ccc(Cl)cc2)C1=O	103213289	SOHWFJFMQQEFOU-KHPPLWFESA-N	251.669	1.650	30	1	CDEF	
N#Cc1c2c(c[nH]c1=O)[S@](=O)c1ccccc1N2	27988116	PPLWUMWPXQFSGS-SFHVURJKSA-N	257.274	1.470	30	1	CDEF	
CCO/N=C1\CC[C@H](C)n2c1ncc(C(=O)OCC)c2=O	29254654	AMDFGUYRKTVIOJ-IGRZAPGKSA-N	293.323	1.515	30	1	CDEF	
CCCCCCC[C@H](O)C#CC#CC=COC[C@H](O)CO	2356496956	UQBZQMCQRZYTLU-DLBZAZTESA-N	294.391	1.598	30	1	CDEF	
CC1=C[C@@H]2[C@H](C(C)C)C[C@H](O)[C@@](C)(O)[C@@H]2CC1=O	2356515160	CUKOVMYZAFCJKJ-HPYVJYLESA-N	252.354	1.926	30	1	CDEF	
COC(=O)C1=C[C@@H]2CC(C)(C)C[C@]23[C@@H]1COC(=O)[C@]31CO1	2356580214	QJRVTHBVTOWSEG-JEGMJTAISA-N	292.331	1.464	30	1	CDEF	
COc1ccccc1CC[S@+](C)CC[C@@H](N)C(=O)O	28262762	RFOIKRWTXUTCLS-CWTRNNRKSA-O	284.401	1.288	30	1	CDEF	
C#CC=C[C@@H]1O[C@]2(C(=O)CC)O[C@@H]3C[C@H]4O[C@H]3[C@@H]2[C@@H]14	2356791052	GIVXFSXSWUSARE-MBPROPNBSA-N	260.289	1.052	30	1	CDEF	
C=C1C[C@H](O)C[C@]2(C)CC[C@@](O)(C(=C)CO)C[C@@H]12	40391349	FWFIRFWQECUTFI-AJNGGQMLSA-N	252.354	1.783	30	1	CDEF	
CCOC(=O)[C@@]1(C)Oc2ccccc2N(O)C1=O	98082351	GVQSMTZEZRJLHP-LBPRGKRZSA-N	251.238	1.123	30	1	CDEF	
CC1=C[C@@H]2[C@H]([C@H]3C=C[C@@]2(C)C(=O)[C@]3(C)O)[C@@](C)(O)C1=O	254096479	SYNMHQWAAMUPDP-XZHKYDLKSA-N	276.332	1.025	30	3	CDEF	
C[C@H](CCC(=O)O)Cc1nc2nc(C#N)c(C#N)nc2[nH]1	587963353	TUKWPSQPBZWBCY-SSDOTTSWSA-N	284.279	1.140	30	1	CDEF	
CCCCCCCCCNC[C@@H]1OC[C@H](N)[C@H]1O	1857646467	INVNYKXGJNTVNO-MELADBBJSA-N	258.406	1.414	30	1	CDEF	
C#CCCOC1=C(OCCC#C)C(=O)c2ncccc2C1=O	1772618568	MGDDFNBJNRWGCX-UHFFFAOYSA-N	295.294	1.752	30	1	CDEF	
C#CC(C)(C)NC[C@@H](O)COC(=O)c1ccccc1F	25974232	GGLWBYCPYOFSJK-LLVKDONJSA-N	279.311	1.345	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]2(C)C[C@@H]1O)[C@]31CO1	2356637909	KJKDVAAIVMZYPO-RXGFZWQPSA-N	266.337	1.011	30	1	CDEF	
CC1(C)CC(=O)C(/C=N\CCN2CCNCC2)=C(O)C1	22930959	VTXCTEFCYHTCFN-BOPFTXTBSA-N	279.384	1.164	30	1	CDEF	
CC(C)C(=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N	82064682	HXQDEMRESGFWEI-ZDUSSCGKSA-N	279.384	1.737	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@@]12O	238777528	CJLHTKGWEUGORV-LOVAHEPDSA-N	266.337	1.406	30	1	CDEF	
O=C1NCCc2nc(C#Cc3cccc(F)c3)sc21	96272992	BNTBDLUANMYFHE-UHFFFAOYSA-N	272.304	1.968	30	1	CDEF	
C[C@@]12CCC(=O)C=C1CCc1cc3c(O)nc(O)nc3nc12	587561538	JCDZHQWTKXBMMS-MRXNPFEDSA-N	297.314	1.929	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c[nH]c(=N)c(C=O)n1	587910785	SCXGGRUBEONYND-UHFFFAOYSA-N	287.706	1.763	30	1	CDEF	
N#Cc1nc(Cl)cc2nc([C@H](N)C3COC3)[nH]c12	587255662	LTZPONXIZWPZSY-SECBINFHSA-N	263.688	1.129	30	1	CDEF	
C=CC[C@@H]1CC(C(=O)O)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O	13860567	TZPBMOVTLRTOJT-MRVWCRGKSA-N	281.352	1.892	30	1	CDEF	
N#Cc1cccc(OC(=O)CNC(=O)c2ccccc2)c1	29205858	DHOMZXIJDYWFHC-UHFFFAOYSA-N	280.283	1.894	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)O[C@H](O)[C@@]3(C)C[C@H]12	2356415446	LTXGHOWMQPJVAT-NUZPLMOJSA-N	280.320	1.402	30	1	CDEF	
COC(=O)[C@]1(C)C(OC)=CC(=O)[C@H]2[C@@H]3CCC[C@@H]3[C@H]21	6442212	SHZJQHXFQWSACD-AOVDCTNGSA-N	264.321	1.941	30	1	CDEF	
CNC(=O)/C(=N\OC)c1ccccc1COc1ccccn1	103180009	HDSIISSCRSFVJP-CYVLTUHYSA-N	299.330	1.757	30	1	CDEF	
CC1=C[C@@H]2[C@H]([C@H](C)CO)CC[C@@](C)(O)[C@@H]2CC1=O	2356323235	AUAYNTTZEATGKB-WPLOAARJSA-N	252.354	1.927	30	1	CDEF	
CC=CC(=O)C1=C(OC)O[C@@](C)(C=CC=C[C@H](C)O)C1=O	2356543724	SDJFAZYNJXZUJT-ZBEGNZNMSA-N	292.331	1.841	30	1	CDEF	
O=C1C=C[C@@]2(O)CCN(C(=O)C=Cc3ccccc3)[C@@H]2C1	2356634499	GIDUMOBEKYKEKW-NVXWUHKLSA-N	283.327	1.561	30	1	CDEF	
CO[C@@H]1[C@]2(C)[C@H](C)CCC[C@]2(O)C[C@]23OC(=O)[C@@H](C)[C@@]12O3	2356737430	RCRSNYJKAOYZJJ-PYBYZOCASA-N	296.363	1.621	30	1	CDEF	
O=C1NC(=O)/C(=N\c2ccc(C(=O)O)cc2)S1	72106396	PUYQOTXOCXAMHG-DHZHZOJOSA-N	250.235	1.398	30	1	CDEF	
NC(N)=NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1	13642677	FHZBBEXMSBQFGU-UHFFFAOYSA-N	274.236	1.268	30	1	CDEF	
CCC(=O)ON1C(=O)COc2c(Cl)cccc21	103221084	NFOMWWPOCPVNQG-UHFFFAOYSA-N	255.657	1.934	30	1	CDEF	
CC[C@@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCCC(C)C	27314778	CXDGHKAWAHNELH-UPJWGTAASA-N	289.489	1.410	30	1	CDEF	
Cn1cnc2nc(-c3ccc(C#N)cc3)nn2c1=S	26817243	PJJJAOCDRIDIFS-UHFFFAOYSA-N	268.305	1.731	30	1	CDEF	
CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@H]2O[C@H]12	2356429549	ZDCLDOZKWHHBMR-DRPJVOAASA-N	288.299	1.133	30	1	CDEF	
CC/C=C\C[C@@H]1C(=O)C=C[C@@H]1CC(=O)NCCO	40379814	YOFPTBKZMZZTOI-BKGLOODYSA-N	251.326	1.213	30	1	CDEF	
N#Cc1ccc(Oc2cccc3c2COB3O)cc1	195100489	JHCANABFXFFJEV-UHFFFAOYSA-N	251.050	1.568	30	1	CDEF	
N#C[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)c1cccnc1	95897687	JCKKVKUGKSXOLZ-BZUAXINKSA-N	293.326	1.574	30	1	CDEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnn(C)c2)cc1	142341606	GPEUURSQMQERGM-ZDUSSCGKSA-N	281.359	1.887	30	1	CDEF	
CNC[C@@H]1C(=O)O[C@H]2[C@H]1CCC(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12	96910772	RPMDUOLHFGDVFZ-DMOPWLBTSA-N	277.364	1.651	30	1	CDEF	
N#Cc1cc(-c2nc3ccc(C(N)=O)cc3[nH]2)ccc1N	587249988	QQGFSJRZTPGJOF-UHFFFAOYSA-N	277.287	1.783	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CC[C@H](C)[C@@]3(O)C[C@H]12	1857602767	VJHMBPAKWGACHZ-LKUFBMDTSA-N	266.337	1.406	30	1	CDEF	
C=C1C(=O)C[C@@H]2[C@@H]1CC(=O)C(C)=CCC[C@](C)(O)[C@@H]2O	254194029	WMEUFJZUIJWGOO-BHTHQVBYSA-N	278.348	1.559	30	1	CDEF	
CCCCCCCCN[C@@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O	36323424	LKPDQDJZDVIQEG-QMIVOQANSA-N	273.417	1.428	30	1	CDEF	
CC[C@@H]1[C@@H](C)C[C@H](C)C12C(=O)NC(S)NC2=O	84757869	MBSDENFZBBIVCM-NENPWYKVSA-N	256.371	1.134	30	1	CDEF	
C#C[C@@H]1CC[C@@H](C#N)N1C(=O)[C@@H](N)C1CCCCC1	40575486	FRGISDJQXAKTDV-RDBSUJKOSA-N	259.353	1.410	30	1	CDEF	
CCOC(=O)[C@H](/C=N/NC(N)=S)c1ccc(F)cc1	653721525	XWVRIFLDXLZGGL-MIJYTDESSA-N	283.328	1.291	30	1	CDEF	
C#CCC1(c2nc3c(O)nc(O)nc3[nH]2)CCCCC1	586878577	KEISNHLRJRPHBJ-UHFFFAOYSA-N	272.308	1.989	30	1	CDEF	
C=C1N2CCC(CC2)[C@]12NCCc1nc3ccccn3c12	962993101	ZWROFHNSYGPSIP-QGZVFWFLSA-N	280.375	1.915	30	1	CDEF	
CC(=O)/C=C/C=C/[C@H](O)CC/C=C/C(=O)NCC(C)(C)O	13485488	VCRNTFWOWYDPLY-BHPBWERZSA-N	295.379	1.272	30	1	CDEF	
C=C1CC[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@H](O)[C@@]2(C)CC[C@@H]1O2	15164221	XJRRUWSFQFWDFM-GPVWGEJLSA-N	266.337	1.813	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@H]2[C@@H]1C[C@H](O)C(C)=CCC[C@@]1(C)O[C@H]21	254136434	RZUCCKARTVHQBW-NLRWUALESA-N	264.321	1.733	30	1	CDEF	
CCN/C(=N\C#N)N(C)Cc1ccc(Cl)nc1	103183948	QARHABJJRKMDIA-UHFFFAOYSA-N	251.721	1.613	30	1	CDEF	
CN/C(=N\[N+](=O)[O-])NC[C@H]1CO[C@@H](c2ccccc2)C1	103291921	GRRWWLIPDNDJQV-CMPLNLGQSA-N	278.312	1.121	30	1	CDEF	
C[C@]12CC[C@@H]3O[C@]3(C)[C@@H]1CC1=C(CO)C(=O)O[C@H]1C2	2356414335	UGCPKLPTHVFLMC-SZWZKDINSA-N	264.321	1.568	30	1	CDEF	
CC1=C2C[C@@]34O[C@@](C)(C[C@@H]3OC(=O)[C@H]4C)[C@H]2CC1=O	2356581256	QGPGUQHQDUNHBS-DDRGDPGHSA-N	262.305	1.775	30	1	CDEF	
CC(=O)C=CC=CC=C[C@@H]1O[C@@](C)(C(=O)O)O[C@@H]1C	2356619973	ACSULZLYEQGSAE-DYEKYZERSA-N	266.293	1.849	30	1	CDEF	
CC(C)C[C@H](C(=O)NO)C(=O)NCc1ccc(F)cc1	35276495	GMLIKAZJCGOHNA-LBPRGKRZSA-N	282.315	1.610	30	1	CDEF	
O=C1Cc2cc(-c3ccc4c(c3)OCO4)ccc2C(=O)N1O	73200056	FQBGLPSBSPLLJU-UHFFFAOYSA-N	297.266	1.996	30	1	CDEF	
Cc1coc2c1[C@H]1OC(=O)[C@]3(CC[C@@H]4O[C@@]4(C)C2)O[C@H]13	38878315	XADIBULSXQTZTI-STPMZVSXSA-N	276.288	1.817	30	1	CDEF	
C[C@H]1C[C@](C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C[C@H]1C	253639809	SCBYLKYOPFUZQD-ZTHLODLZSA-N	288.395	1.807	30	1	CDEF	
C=C(CO)c1ccc([C@@H](C)C[C@@H](O)CO)c(C)c1	1857582381	IARPBESLVVNUNI-SMDDNHRTSA-N	250.338	1.847	30	1	CDEF	
CC(=O)O[C@H]1[C@H]2O[C@@H](CC(C)=CC2=O)[C@@]1(O)C=C(C)C	1857635423	RBLLGYVUOCOUHC-AJNGGQMLSA-N	280.320	1.302	30	1	CDEF	
CS(=O)(=O)N=c1cc[nH]cc1-c1ccc(C#N)cc1	1772603983	QUJNEXRPWXLLGU-UHFFFAOYSA-N	273.317	1.414	30	1	CDEF	
C=CCO[C@]1(CC=C)C(=O)C(=O)O[C@H]1[C@H]1COC(C)(C)O1	5539014	NDVPZBSZQZALOE-IFUGULHKSA-N	296.319	1.150	30	1	CDEF	
O=c1[nH]nc(Cc2ccccc2)n1/N=C/c1ccncc1	1647024	CBHXEWVBAQQUET-GZTJUZNOSA-N	279.303	1.439	30	1	CDEF	
CC(=O)C[C@H](O)[C@]12O[C@@H]1C[C@@H]1[C@H](C[C@H]2C)OC(=O)[C@H]1C	2356381694	WITRFXGTJJAVND-DUPNNLQJSA-N	282.336	1.072	30	1	CDEF	
NC(N)=NC(=O)c1cccc(-c2nc3ccccc3[nH]2)c1	28819095	XAFIRNUBGQUBMR-UHFFFAOYSA-N	279.303	1.644	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H](CO)CC[C@H]12	2356458847	UOPTVADENNIYLB-WCQYUDONSA-N	264.321	1.040	30	1	CDEF	
C=C1CC[C@H](OC(C)=O)[C@@H]2C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12	2356668367	NXENEPNYMZMZCY-LMWOUKEDSA-N	292.331	1.856	30	1	CDEF	
C=C1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@H]3C=C[C@@]2(C)[C@@H](O)C[C@H]1O	2356692966	RBACVCAUBWIAOJ-GDPGEXMMSA-N	264.321	1.038	30	1	CDEF	
O[C@]1(C#Cc2ccc3cc[nH]c3c2)CN2CCC1CC2	40408335	ZMZVKSDGNKDYJR-QGZVFWFLSA-N	266.344	1.976	30	1	CDEF	
NS(=O)(=O)c1cccc(C#Cc2cccc(F)c2)c1	72124925	MDKUJRWFTKRVGI-UHFFFAOYSA-N	275.304	1.873	30	1	CDEF	
C[C@@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	84723328	ZEZCJMLXWZCSJD-UCUJLANTSA-N	299.290	1.547	30	1	CDEF	
C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@H]1C(C)(C)C	473247217	BNQOHGCFRQLTNR-SKDRFNHKSA-N	269.366	1.499	30	1	CDEF	
N#Cc1cc(O)cc(-c2nc3[nH]c(=N)[nH]c(Cl)c-3n2)c1	587192360	ZNSFQEBXFZXEGA-UHFFFAOYSA-N	286.682	1.615	30	1	CDEF	
COC1=CC(=O)c2c(O)c(CO)c3c(c2C1=O)O[C@H](C)C3	13461363	IHCPFJANCHNGBL-ZCFIWIBFSA-N	290.271	1.117	30	1	CDEF	
COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1[N+](=O)[O-]	13903258	NZALXXLPJVVTDD-GZMMTYOYSA-N	298.682	1.584	30	1	CDEF	
CN1C(=O)C[C@@](C#N)(C(=O)N2CCCC2)[C@H]1c1ccccc1	203469996	KGPDQGQYBMMQJM-WBVHZDCISA-N	297.358	1.722	30	3	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12	100778062	ZAPNUFCAIXITRW-YMQSWCKXSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
Cc1c(C(C)C)c(=O)on1C(=O)N(C)CCC#N	26936018	ZXWGZOBPOZUQAS-UHFFFAOYSA-N	251.286	1.687	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@H](OC)[C@H](C)C(=O)[C@H](O)[C@H]12	2356332132	BMWGTJJGVAZYQP-IGMMHVEYSA-N	294.347	1.405	30	1	CDEF	
C=C1CCC=C(CO)C[C@H](O)[C@H](C(C)C)[C@@H](O)C1=O	2356661687	LVMHUPDGCICBDF-KCQAQPDRSA-N	268.353	1.208	30	1	CDEF	
CC1=CC(=O)[C@](O)([C@@]2(C)CC(=O)CC2(C)C)C1=O	2356728773	USNQVQSHCJPDPF-UONOGXRCSA-N	250.294	1.211	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(CO)=C([C@@H](C)CCCO)C[C@H]12	198495547	FUEGWHMVVBAMAL-CUOATXAZSA-N	266.337	1.576	30	1	CDEF	
CCO/C(=N\OC(=O)N1CCOCC1)c1ccccc1	40753426	DYFNUQQZAJYWFD-SQFISAMPSA-N	278.308	1.854	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13OCO[C@H]1CC(=O)[C@@]23C	96888349	MKFAKRXABWCCBH-AEZQZKAESA-N	292.331	1.605	30	1	CDEF	
C=C1[C@H](O)CC[C@]2(C)C[C@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12	238769092	CUSVNXHUOAFDTF-IDMWBNCISA-N	266.337	1.406	30	1	CDEF	
CN(C)CCCNc1c(F)c(N)c(C#N)c(F)c1C#N	96909568	CTLHPKFRRJLKLW-UHFFFAOYSA-N	279.294	1.654	30	1	CDEF	
C[C@H]1C(=O)C2=C([C@@H](O)[C@](C)(CO)C2)[C@@]2(C)CC[C@@H]12	238787546	NZWXMRFXFZBUBR-LIWPIPGMSA-N	250.338	1.681	30	1	CDEF	
N#Cc1cc2nc([C@H]3CSCC(=O)N3)[nH]c2cc1C#N	587042723	FCYVGDNRDHVBGX-LLVKDONJSA-N	283.316	1.210	30	1	CDEF	
CCCC[C@@H]([C@H](O)C(=O)NO)[S@](=O)c1ccccc1	13808972	AEGBDHPHKYWPSA-ZKTNFTSUSA-N	285.365	1.219	30	1	CDEF	
CC(C)C1=C(N2CC2)C(=O)C(C(C)C)=C(N2CC2)C1=O	101248118	VQDGGWWNBTYFFP-UHFFFAOYSA-N	274.364	1.590	30	1	CDEF	
C=C(C(=O)c1ccc(Cl)cc1)N1CC(=O)N=CC1=O	29308767	YBINNSFCLLIDRZ-UHFFFAOYSA-N	276.679	1.476	30	1	CDEF	
O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1O	84710451	HXRJLYQLUFXROP-UHFFFAOYSA-N	298.298	1.662	30	1	CDEF	
CO[C@@]12C=C[C@H](CC1)C(C)(C)[C@@H]2OS(C)(=O)=O	195515114	KCSBUXDDPJMVRA-SCVCMEIPSA-N	260.355	1.722	30	1	CDEF	
C#CCN(CC#C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN	40405933	DDNDQTODRFYZEU-WFASDCNBSA-N	272.373	1.060	30	1	CDEF	
CC1=C(O)C(=O)c2c(O)c3c(c(O)c2C1=O)OCO3	140220585	POHLQEGMSHTDEY-UHFFFAOYSA-N	264.189	1.038	30	1	CDEF	
C[C@@H](Cc1nc2cc(Cl)nc(C#N)c2[nH]1)N(C)C	587190620	IVKYFCFRZQLUSN-ZETCQYMHSA-N	263.732	1.976	30	1	CDEF	
N#Cc1csc([C@@H]2NCCc3ccc(O)cc32)n1	963341630	NXUGZPPRWOLDNV-GFCCVEGCSA-N	257.318	1.955	30	1	CDEF	
C=C[C@@H]1[C@@H]2Cc3[nH]c(=O)ccc3[C@@]1(N(C)C)C[C@H](CO)C2	205759560	SVHQLWFWHJQKLR-IPJQOSJUSA-N	288.391	1.509	30	1	CDEF	
CCNC(=O)[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)CC1	61902248	FDSMWYCUHUSYAB-AWEZNQCLSA-N	299.374	1.937	30	3	CDEF	
N#Cc1c(SCCO)[nH]c(=N)c(C#N)c1-c1ccoc1	1857570740	KBNKHXPSZAYJCI-UHFFFAOYSA-N	286.316	1.582	30	1	CDEF	
CCOC(=O)[C@@H](CS)NC(=O)/C=C/c1ccccc1	1857646047	NXCGNYGEOHRQJB-IDVQTMNDSA-N	279.361	1.678	30	1	CDEF	
C=C1CO[C@]2(O)[C@H](O)[C@@H]3CCC[C@H](C)[C@]3(C)[C@H]3O[C@@]132	2356326412	XBYVTWDUPVAIFW-INGUIOOUSA-N	266.337	1.216	30	1	CDEF	
C/C(O)=C1/C(=O)N[C@H](Cc2ccccc2Cl)C1=O	103198255	PIZAXQOUIHTKTG-PAKSIRSJSA-N	265.696	1.782	30	1	CDEF	
CN(C)CCCCCCCCC(=O)N(O)CCC(=O)O	58564013	SBOZGYUGKHFCFF-UHFFFAOYSA-N	288.388	1.971	30	1	CDEF	
CC(=O)C1=C(O)[C@H](O)N([C@@H](C)C(=O)O)[C@H]1c1ccccc1	64361611	XDCGHWASEZYRBA-ULSRQLJBSA-N	291.303	1.236	30	1	CDEF	
CNc1cnc(/C=N\N=C(\N)S)c2ccccc12	27421595	GJUPQDCJFZIKAH-APSNUPSMSA-N	259.338	1.855	30	1	CDEF	
N#Cc1cc(-n2cc(C(=O)O)cn2)cc2cc[nH]c12	116758607	AODLTMWWXBDIST-UHFFFAOYSA-N	252.233	1.923	30	1	CDEF	
C=C[C@]1(C)COC(=O)[C@H]1[C@@H](O)CC(=O)c1ccccc1	2356628378	QYHHAERFJUPFDQ-SQWLQELKSA-N	274.316	1.986	30	1	CDEF	
CC1=C[C@H](O)C[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC1	2356655461	GMKFHCZCFMYEIV-YTTQYIQMSA-N	266.337	1.813	30	1	CDEF	
CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1C=NCCO	2356811285	BMQDCQRDTBOYRF-ZDUSSCGKSA-N	259.309	1.397	30	1	CDEF	
CC(C)=C1Oc2c(ccc(C[C@@H](C)O)c2CO)C1=O	48920748	FYUKKVDWTSHXKN-SECBINFHSA-N	262.305	1.971	30	1	CDEF	
C=C[C@H]1C[C@H](C(C)(C)O)O[C@]12CC(=O)C(C)=CC2=O	95618162	MATQAMIEUDKYBO-PSOPSSQASA-N	264.321	1.575	30	1	CDEF	endogenous,in-man
COC(=O)[C@@]12O[C@]1(C)[C@@]13CC[C@@H](C)[C@@H]1CC[C@@]3(C)[C@H]2O	238753530	HNLUKFKXMSMLSA-GKBVZZRZSA-N	280.364	1.894	30	1	CDEF	
COc1ccc(NC2=CC(=O)c3ncncc3C2=O)cc1	1772628353	DMFUPXJLKCRMEF-UHFFFAOYSA-N	281.271	1.860	30	1	CDEF	
CN1CCN(CC#C[C@@](C)(O)[C@@H]2C[C@@H]3C=C[C@@H]2C3)CC1	169303902	NMRATWUQSMHHTO-QBPKDAKJSA-N	274.408	1.200	30	1	CDEF	
N#C[C@H]1CCCNC(=O)/C1=N/CCc1ccccc1	169693994	MTJNLFAYZIIFGM-UDIPDBSGSA-N	255.321	1.720	30	1	CDEF	
CC1=C2C[C@H]3[C@@H](C)C(=O)C=C[C@]3(C)C[C@]2(O)OC1=O	205835688	NXRHZEONSPJBHI-XAXIDRKRSA-N	262.305	1.740	30	1	CDEF	
C[C@H]1CC[C@@H](O)C2=CC(=O)[C@H]3[C@@H]([C@@]21C)[C@@]3(C)CO	205378373	OXMLIAHQTBPUGH-BFDUEXLHSA-N	250.338	1.537	30	1	CDEF	
CN1[C@H]2C3=C(C[C@H]1C[C@H]2O)O[C@@H](c1ccccc1)CC3=O	2356407267	VMLHZHSLMGIVED-LSCFUAHRSA-N	285.343	1.809	30	1	CDEF	
Cc1ccc(S(=O)(=O)OCCOCC[18F])cc1	103072889	VQTKDNCYXCDOSB-DWSYCVKZSA-N	261.305	1.686	30	1	CDEF	
O=C(O)CC1=C[C@@H](NC(=O)Cc2ccccc2)CC1=O	26396992	WKTVXMZTBBMADG-GFCCVEGCSA-N	273.288	1.088	30	1	CDEF	
C=C(CC[C@@H](O)CO)C(C)(C)CCC(=O)[C@H](C)O	2356823204	GJRFVJFIPCWZJC-NWDGAFQWSA-N	258.358	1.432	30	1	CDEF	
C=CC[C@H]1NS(=O)(=O)O[C@H](CCc2ccccc2)[C@@H]1O	12472378	UHABPAARXCCEST-MGPQQGTHSA-N	297.376	1.158	30	1	CDEF	
O=C(O)c1cccc(C[C@H](CCS)C(=O)O)c1	13686605	NTMSKDFHMVZFMA-JTQLQIEISA-N	254.307	1.948	30	1	CDEF	in-vivo
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C(=O)OC)=C/C[C@H]12	15160834	JXOSBNBCTRYGNH-GJZFUCMNSA-N	292.331	1.915	30	1	CDEF	
CCO/C(O)=C(/C(=N)NCCO)C(=O)c1ccccc1	6492364	AMJCVTPMMLUATI-SDNWHVSQSA-N	278.308	1.235	30	1	CDEF	
O=C(NO)c1cc2n(c1)CCN(C(=O)C1CCCCC1)C2	200063302	IRYNPILZVVOIKV-UHFFFAOYSA-N	291.351	1.530	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CCC(=O)[C@@H]3[C@H](OC(C)=O)[C@@H]12	2356438270	YQURDSNGRPRTJQ-RNVWCPHNSA-N	292.331	1.651	30	1	CDEF	
C=CCNC(=O)[C@H]1CC(=O)N(C2CCCCCC2)C1	4687172	JFDFECXQURRLOV-LBPRGKRZSA-N	264.369	1.860	30	1	CDEF	
CN(C)CCn1cc2c(c1)/C(=N\O)c1ccncc1C2=O	101100813	VGHCYBHWKVZCSP-VKAVYKQESA-N	284.319	1.216	30	1	CDEF	
CCCC1=C(O)C(=O)c2c(O)c(O)c(O)c(O)c2C1=O	27657428	SLGCYQSKTHGEDD-UHFFFAOYSA-N	280.232	1.500	30	1	CDEF	
COc1ccc(-c2nc(NN=C3C=CC(=O)C=C3)n[nH]2)cc1	104016952	SYMIRPGVVGPYTG-UHFFFAOYSA-N	295.302	1.943	30	3	CDEF	
O=C1C(C2=NCCCCN2)=C(O)O[C@@H]1Cc1ccccn1	101638074	RHNGUVLVJDGYDM-LLVKDONJSA-N	287.319	1.144	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@@H]1C(=O)C=C1COC(=O)[C@@]12O	2356463753	LGVCGEBNSHQLLO-DFBGVHRSSA-N	264.321	1.616	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)C(=O)C[C@H]3O)C[C@@H]12	2356545487	KJSSILWQFKEAFM-XRFFLINXSA-N	262.305	1.535	30	1	CDEF	
Cc1cc(C)nc(/N=C(\N)NCc2nc3ccccc3[nH]2)n1	28391079	JSCICNWBVOVODL-UHFFFAOYSA-N	295.350	1.706	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@]3(/C=C/C(C)=O)O[C@@H]3C[C@@H]12	34332556	NGAVJIMZMAIVPV-ZGBPYBPUSA-N	262.305	1.797	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@@H]1C[C@@H](O)C(=O)[C@]12C	238731032	XCOWSXJLBZJEMH-CWDHAJQQSA-N	264.321	1.470	30	1	CDEF	
N#Cc1c(-c2ccc(F)cc2)nc(S)n2c(=O)[nH]nc12	96932752	ICSAHBLEIVNRIZ-UHFFFAOYSA-N	287.279	1.384	30	1	CDEF	
C[C@@H](N)/N=C(/C(=O)O)c1nc2cc(C(=O)O)ccc2s1	238763604	IKYLOLYDHRFIOQ-ZPLGGOIGSA-N	293.304	1.173	30	1	CDEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccc2)C1	1857544783	WXQFKWJLLPEWNP-DSQDWWTGSA-N	276.336	1.834	30	1	CDEF	
CC=CC#CC=C[C@@H](O)CCCC[C@H](O)CC(=O)OC	2356376613	WFSCUALKWUAHLU-CABCVRRESA-N	280.364	1.967	30	1	CDEF	
O=C(O[C@@H]1C=CC(=O)[C@H]1O)c1c(O)ccc2ccccc12	26164999	IGXQFUUNORKNBG-UKRRQHHQSA-N	284.267	1.571	30	1	CDEF	
CO[C@H]1C[C@@H](C)CC(=O)C2=C(C)C(=O)O[C@@]23C=C(C)[C@H]1O3	2356408973	UWWWQUSVZMDPOA-OBBWLCMDSA-N	292.331	1.915	30	1	CDEF	
CC(=O)C=CC=CC(=O)CCC=CC(=O)NCC(C)(C)O	2356411916	AZXOFPGSNGUUQL-UHFFFAOYSA-N	293.363	1.480	30	1	CDEF	
C=C1C(=O)O[C@@]23C[C@H]1[C@H](O)C[C@H](C)[C@H]2CC[C@@]3(C)O	2356686693	PATRHAXJDHVMQW-LKUFBMDTSA-N	266.337	1.406	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=O)C[C@@]1(C)CC[C@H](O)O[C@H]21	36450925	LBKCMFUBEOROEX-GGAZOKNXSA-N	280.320	1.341	30	1	CDEF	in-man
CCCCCCCCCSC[C@H]1NC(=O)[C@H](O)[C@@H]1O	72114455	CKGATFRHRBEGNE-JHJVBQTASA-N	289.441	1.690	30	1	CDEF	
O=C1/C(=C/c2ccc(=O)n(O)c2)Oc2cccc(O)c21	142366544	HQOPRQNMXIQDMF-WDZFZDKYSA-N	271.228	1.407	30	1	CDEF	
C[C@H]1[C@]2(C)C[C@@H](O)[C@H](C)[C@@]2(C)[C@H]2OC(=O)[C@]1(CC=O)O2	95914506	YZAVUVDOBXZQNS-SZGOIPLYSA-N	282.336	1.277	30	1	CDEF	biogenic,in-vitro
CNc1nc(NC2(C#N)CCCCC2)nc(-n2ccnc2)n1	96924109	DKLOYHUMKYCZKE-UHFFFAOYSA-N	298.354	1.737	30	1	CDEF	
O=C1C=CC=C/C1=C\NNc1ncc(Br)cn1	13119021	CBQIDEGOLNDAFR-VMPITWQZSA-N	293.124	1.735	30	3	CDEF	
C[C@@H]1CC(=O)C=C2[C@@H](O)[C@@H](O)[C@@H]3[C@@H](C3(C)C)[C@]21C	15046585	GQUVWWKDAFPDRH-TZJKVICWSA-N	250.338	1.536	30	1	CDEF	
CCN(CC)C(=S)N/N=C1\C(=O)Nc2ccccc21	18169097	IUJJMOJALWFGDD-UHFFFAOYSA-N	276.365	1.559	30	1	CDEF	
C#CC#CCC[C@H]1O[C@H]1C(=O)NC=Cc1ccccc1	2356441600	XVVAIJOFKZUMAB-HZPDHXFCSA-N	265.312	1.958	30	1	CDEF	
C[C@@H]1CC(=O)C2=C(O)c3c(O)cccc3O[C@@]2(C)[C@H]1O	2356355242	CXHSWSJAQFGPLF-YOVFDNBUSA-N	276.288	1.782	30	1	CDEF	
C[C@@]1(O)C(=O)C2=C3CCCN3CCc3cc4c(c1c32)OCO4	6032208	JIRBNIFNFVADKU-KRWDZBQOSA-N	299.326	1.569	30	1	CDEF	biogenic,in-vitro
COC(=O)/N=C1/NC[C@@H](c2ccccc2Br)N1	27720385	WKFHCBPNWQSRAN-VIFPVBQESA-N	298.140	1.805	30	1	CDEF	
C=C[C@](C)(O)CC(=O)C[C@@]1(C)CC[C@H](C(C)(C)O)O1	2356557078	ZFYOQBDWZOFODY-VHDGCEQUSA-N	270.369	1.981	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H]1O[C@@H]1C(C)=CCC[C@@]1(C)O[C@@H]21	2356628242	MJRBWIWRIAWODS-PLXWNWTRSA-N	262.305	1.749	30	1	CDEF	
CC(=O)O[C@H]1CC2=C(CO1)C(=O)c1ccccc1C2=O	14682431	VFHUZKILLBTINK-ZDUSSCGKSA-N	272.256	1.672	30	1	CDEF	
O=CCCC[C@@H]1CC(=O)[C@H]2[C@@H]1CCC21OCCO1	169352496	CDUPIUFQFXCXCW-NQBHXWOUSA-N	252.310	1.714	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(CO)CC[C@H]12	2356429856	KDQGMEXTUQAXLS-CXTNEJHOSA-N	264.321	1.734	30	1	CDEF	
CCOC(=O)Nc1ccc(S(=O)(=O)OC)cc1	3594047	MRFGQANJIDOYAH-UHFFFAOYSA-N	259.283	1.590	30	1	CDEF	
CC1=C2[C@@H](O)[C@H]3[C@@H](C[C@H](C)[C@H]2CC1=O)OC(=O)[C@@H]3C	6038016	BFWXQSLJSDLIAA-IHVHESTJSA-N	264.321	1.470	30	1	CDEF	biogenic,in-vitro
N#C[C@@H]1CS[C@H]2C[C@@H](NC3CCCC3)C(=O)N21	6745191	BDNGWFAASLDLGZ-MXWKQRLJSA-N	251.355	1.085	30	1	CDEF	
O=C1C=C/C(=N\Nc2ccccc2[N+](=O)[O-])C(O)=C1	103842739	FUHZXXWIKJLKAN-GXDHUFHOSA-N	259.221	1.944	30	3	CDEF	
C=C(C)[C@]1(O)CC[C@@]23CO[C@@H](C2)[C@@](O)(C(=O)O)CC[C@@H]13	2356857770	SMLOBFXLRPFWMO-ZVJHWVFESA-N	282.336	1.088	30	1	CDEF	
C=CCCN1C[C@H]2C[C@@H](C1=O)C(=O)N1CCCC[C@H]21	238782167	IFSYEEHQUSCGTN-FRRDWIJNSA-N	262.353	1.422	30	1	CDEF	
N#Cc1nc(Cl)cc2nc([C@H]3CSCC(=O)N3)[nH]c12	587044207	RVKGJODFADEVOT-SSDOTTSWSA-N	293.739	1.387	30	1	CDEF	
COc1ccc2c(c1)[C@H](C(C=O)C=O)N[C@H]1CC[C@H]21	962999401	YAAYBKNPPXMKBP-SNPRPXQTSA-N	259.305	1.600	30	1	CDEF	
CC(C)[C@H]1CC[C@@](C)(O)[C@H]2CC(=O)C(CO)=C[C@H]21	13482832	DMNVFCJXYDJOBT-UKTARXLSSA-N	252.354	1.927	30	1	CDEF	
CC1(C)C=C(C(=O)O)C(=O)c2cc3c(cc21)OCO3	26840877	HVCPSCZOMNIYMD-UHFFFAOYSA-N	260.245	1.900	30	1	CDEF	
C/C(=N\NC(N)=S)C1[C@@H]2[C@@H]3C[C@H]4[C@H]5C[C@@H]([C@@H]1[C@H]53)[C@@H]42	100623096	ALFWJIDUOABPHT-UDYQCDTNSA-N	261.394	1.590	30	1	CDEF	
C=C[C@H]1[C@H]2Cc3nc(O)ccc3[C@@]1(N(C)C)C[C@@H](CO)C2	2356521987	SVHQLWFWHJQKLR-PFHKOEEOSA-N	288.391	1.921	30	1	CDEF	
CC=CC1=C(CO)[C@H](O)[C@H]2O[C@]2(CC=C(C)C)C1=O	2356557276	IIGGBGHNVOFBQW-NWANDNLSSA-N	264.321	1.289	30	1	CDEF	
C=C(C(=O)O[C@@H]1C[C@H]2N[C@H]1[C@H]1O[C@H]21)c1ccccc1	2356704666	CSOVVIZBUODROO-DHGKCCLASA-N	257.289	1.123	30	1	CDEF	
CN1CCCC[C@H](NC(=O)c2ccc(C#N)cc2)C1=O	199261461	COJVXYXJBNDMBJ-ZDUSSCGKSA-N	271.320	1.299	30	3	CDEF	
CC(C)C[C@H](NC(=O)Nc1cccnc1)C(=O)NCC#N	82061270	AGDMUYOTJQYSMA-LBPRGKRZSA-N	289.339	1.258	30	1	CDEF	
N#Cc1nc2nc(-c3cnc(Cl)s3)[nH]c2nc1C#N	587023694	UGTUCKLXKKWGKM-UHFFFAOYSA-N	287.695	1.873	30	1	CDEF	
CC[C@H]1OCCC[C@@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	586909886	FWOVVGBGZWDJFY-GZMMTYOYSA-N	282.307	1.769	30	1	CDEF	
COc1cc(/C=C/C(C)=N/NC(N)=S)ccc1O	1857633390	GCEBCHJZUUGRMW-DELDHWKWSA-N	265.338	1.623	30	1	CDEF	
CC1=C2C[C@H]([C@@](C)(O)CO)CC[C@@]2(C)[C@H](O)CC1=O	1772587761	VAKQBMJMZOMHDZ-QZKOUSHUSA-N	268.353	1.186	30	1	CDEF	
C=C1CC/C=C(\C)C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@H]1O	13324171	DIYDAYLXSSIFKI-OKEXYHNGSA-N	264.321	1.492	30	1	CDEF	
C=C(CO)c1cc2c(o1)C(=O)c1occ(C)c1C2=O	14447407	GFOTZRKNFPYZHF-UHFFFAOYSA-N	258.229	1.962	30	1	CDEF	
Cc1cccc(N(CC(=O)O)C(=O)[C@@H](C)CS)c1	27732584	QZRZSHODTHOGJS-JTQLQIEISA-N	267.350	1.979	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)CC/C(C)=C/[C@@H](O)[C@@H]12	104370872	YMNZWKHEJQGPIA-PMGNHWFBSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
CCOc1nc(C#N)nc2cc(OC)c(OC)cc12	26391593	KXZXRFJSBXRCMA-UHFFFAOYSA-N	259.265	1.917	30	1	CDEF	
C[C@@H]1C[C@H](O)[C@H](O)C2=CC(=O)[C@@H]3[C@@H](C3(C)C)[C@@]21C	2356578165	HKFZVDBAWWVCLV-SXVBAFGRSA-N	250.338	1.536	30	1	CDEF	
C=C(C(=O)O[C@@H]1C[C@H]2N[C@H]1[C@@H]1O[C@@H]12)c1ccccc1	2356704667	CSOVVIZBUODROO-KSTCHIGDSA-N	257.289	1.123	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(CC[C@H](C)O)O[C@@H]3C[C@H]12	73140296	GCZUNBFNRYZCOY-YBVYYMMESA-N	266.337	1.813	30	1	CDEF	
C#CC#CCC[C@@H]1O[C@@H]1C(=O)N/C=C/c1ccccc1	238763042	XVVAIJOFKZUMAB-XADBSNKSSA-N	265.312	1.958	30	1	CDEF	
CC(C)[C@@H]1CC[C@]2(C)O[C@@H]2[C@H](O)C[C@]2(C)O[C@@H]2[C@@H]1O	238752399	DGXAQSCCBAJJAS-CHTYRUGESA-N	270.369	1.479	30	1	CDEF	
COc1ccc(Cl)cc1C#C/C(=C\C(=O)O)C(=O)O	587899172	VHSVARXNBYCGAV-VQHVLOKHSA-N	280.663	1.796	30	1	CDEF	
N#Cc1ccc(OCc2nc3c[nH]c(=N)[nH]c-3n2)cc1	587191776	XIVUERYIKAMFEB-UHFFFAOYSA-N	266.264	1.168	30	1	CDEF	
C=C(CN(C)C)c1nc2cc(C(=O)OC)ncc2[nH]1	587190780	NYBAIMSTLGGXNM-UHFFFAOYSA-N	260.297	1.319	30	1	CDEF	
O=C1/C(=C/c2ccc(=O)n(O)c2)Oc2cc(O)cc(O)c21	1772597815	PVVQBJMLBJRPGS-JYOAFUTRSA-N	287.227	1.113	30	1	CDEF	
CN(CC#CCN1CCCC1)C(=O)Cc1ccccc1	13448145	PBNGWTCNUJZZQE-UHFFFAOYSA-N	270.376	1.787	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@H]2C(=O)C2=C(C)C(=O)O[C@]2(O)C1	2356459441	LMBWSOGLUSWCSO-AEGPPILISA-N	278.304	1.405	30	1	CDEF	
COC1=C(O)C(O)=C2C(=O)C(C(C)=O)=C(C)C(O)=C2C1=O	100089149	HHMBLIVHBTZFJR-UHFFFAOYSA-N	292.243	1.098	30	1	CDEF	endogenous,in-man
CNC(=O)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C	29388636	NTHFQYTXUDYNHH-NWDGAFQWSA-N	275.308	1.060	30	1	CDEF	
CC(C)C[C@H](C(=O)CN(C)Cc1ccccc1)C(=O)NO	101077115	ORYUASKRRZMTMX-CQSZACIVSA-N	292.379	1.855	30	1	CDEF	
CC#C[C@H]1NC(=N)Nc2cc3[nH]c(=NC)[nH]c3cc21	1911583464	BBZKTHUVWQCRHC-MRVPVSSYSA-N	254.297	1.041	30	1	CDEF	
CC(C)(O)[C@@H]1CC[C@@]2(C)C=CC(=O)C(CO)=C2C1	238773428	YAZSZCYPPHOKJR-BMIGLBTASA-N	250.338	1.992	30	1	CDEF	
CC(C)[C@H](NC1=CC(=O)c2ccccc2C1=O)C(=O)O	1772652186	YNZOSLYBGSQGAH-ZDUSSCGKSA-N	273.288	1.648	30	1	CDEF	
Cc1csc(NN/C=C2/C=CC(=O)C([N+](=O)[O-])=C2)n1	13110671	SHOKPXNJDXVSFL-YVMONPNESA-N	278.293	1.551	30	3	CDEF	aggregator
C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@@H]12	13326192	YGMIBVIKXJJQQJ-DNNPXMQOSA-N	262.305	1.246	30	1	CDEF	
C=C(CC[C@H](O)C(C)(C)O)[C@H]1CC[C@](C)(O)[C@@H](O)C1	13377690	DIVJRNQAZRYCIO-ABHRYQDASA-N	272.385	1.367	30	1	CDEF	in-man
N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNc2ccccc2)N1	14947524	AYTVXSFXKNMKJN-PMPSAXMXSA-N	298.390	1.734	30	1	CDEF	
CCCC[C@H](C)C=C[C@H](O)[C@@H]1C(=O)OC(=CC(=O)O)C1=O	2356702770	SVIYZIDHCVJJFM-KWBADKCTSA-N	296.319	1.440	30	1	CDEF	
N#Cc1c(N)nc2c(c1N)Cc1cc(O)c(O)cc1O2	28824806	XIQLPJBFPQIUDK-UHFFFAOYSA-N	270.248	1.225	30	1	CDEF	
C=C(C(=O)C(=O)CC(C)C)[C@@H]1CC[C@@](C)(O)[C@H]2O[C@@H]12	38679768	HFEZPWJQBSYZET-FBUXBERBSA-N	266.337	1.655	30	1	CDEF	
CCN(CC)CC/N=C(\NC#N)Nc1cccnc1	40455162	HUEOMNMLMZBNKJ-UHFFFAOYSA-N	260.345	1.262	30	1	CDEF	
C[C@@H](N)/N=C(\C(=O)O)c1nc2cc(C(=O)O)ccc2s1	238763614	IKYLOLYDHRFIOQ-VNHJWWHLSA-N	293.304	1.173	30	1	CDEF	
C=C[C@@H]1C[C@]2(O)C[C@]3(O)CCC=C[C@@H]3[C@@]2(O)[C@@]1(O)CCC	253668342	XLQFWTFMZMCGBS-VRXFMZDNSA-N	294.391	1.287	30	1	CDEF	
COc1ccccc1C#CCO/N=C1\CN2CC[C@H]1C2	13780112	WUUNJWKXMYQQPX-AQTLKONXSA-N	270.332	1.755	30	1	CDEF	
COC(C[C@@H]1O[C@H]1[C@H](O)COCc1ccccc1)OC	13879088	IKXIJQLLZLAPIQ-IPYPFGDCSA-N	282.336	1.341	30	3	CDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC/C(C)=C\[C@@H](O)[C@H]12	169327588	YMNZWKHEJQGPIA-VUXOWGAYSA-N	264.321	1.492	30	1	CDEF	
CC(C)[C@@H]1O/C(=C/C(=O)Cc2ccc(N)cc2)NC1=O	1857580729	XGEMKICKSNKNPF-CZAWJFPGSA-N	274.320	1.393	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CCC(=O)[C@@H]3[C@H](OC(C)=O)[C@H]12	2356438269	YQURDSNGRPRTJQ-ONLTZZOESA-N	292.331	1.651	30	1	CDEF	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@H]2O[C@@H]21	101545771	STGAGSZHQWTSQD-KGLIPLIRSA-N	256.257	1.896	30	1	CDEF	
COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(C)cc3)[C@]12C#N	104433809	JNHCIKVGMVQAGZ-YUELXQCFSA-N	296.330	1.430	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(CO)=CCC[C@]1(C)O[C@H]21	2356524364	BAURYGOYSLZFPX-BHPKHCPMSA-N	264.321	1.734	30	1	CDEF	
CC(=O)[C@@H]1C(=O)CC[C@]23O[C@H]2[C@H](O)C[C@H](C)[C@@]13C	40848645	DCQOYCOHCRMNKO-ABLJIKBNSA-N	252.310	1.099	30	1	CDEF	
CO/N=C1\[C@H](O)CN2CC[C@]3(CCCC3(C)C)[C@H]12	143991018	XKFYWOVDSMQALI-DUWDQSNLSA-N	252.358	1.634	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H](O)[C@@]3(C)CC[C@@H]12	230082935	QPXLDBMZJNDASA-YARBFKLUSA-N	262.305	1.535	30	1	CDEF	endogenous,in-man
C[C@@H]1N[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OC1=O	96941755	QRMNOLRRYBCKNV-AQUOVQTQSA-N	272.304	1.674	30	1	CDEF	
N#Cc1ccc(CN2CC=C(CCC(=O)NO)C2=O)cc1	95574424	LSDMPZMQPSLSBS-UHFFFAOYSA-N	285.303	1.112	30	1	CDEF	
C=C(C(=O)O)[C@@H](/C=C1\C(=O)C=C[C@]1(C)O)CCC(C)=O	13307321	ARZDSTJTDVJYCF-HUUIHGMVSA-N	278.304	1.429	30	1	CDEF	endogenous,in-man
C=C(c1cccc(C)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758356	YGEYNMLGLMZMLV-GUTXKFCHSA-N	289.331	1.772	30	1	CDEF	
C=CCNC1=C(N2CCOCC2)C(=O)c2ccccc2C1=O	169303787	HQNQGRZAJMQEMI-UHFFFAOYSA-N	298.342	1.385	30	1	CDEF	
N#Cc1c(=O)[nH]n2c(=O)cc(-c3ccc(Cl)cc3)[nH]c12	204404769	CJBPGRARCDPWIK-UHFFFAOYSA-N	286.678	1.508	30	1	CDEF	
C=C1[C@H](O)[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@@H]2[C@@H]1CC[C@@]2(C)O	2356449820	ZDHVEDWQKYUSQD-UUDPXGIYSA-N	266.337	1.262	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2C(=O)C2=C(C)C(=O)O[C@]2(O)C1	2356459444	LMBWSOGLUSWCSO-VHDGCEQUSA-N	278.304	1.405	30	1	CDEF	
N#CC(/C(O)=N/c1ccc([N+](=O)[O-])cc1)=[N+](/[O-])O	66065882	WYNBSYFZESHBHH-UHFFFAOYSA-N	250.170	1.047	30	1	CDEF	
C=C1CC/C=C(/CO)C[C@@H](O)[C@H](C(C)C)[C@H](O)C1=O	137158980	LVMHUPDGCICBDF-UVBWZYAVSA-N	268.353	1.208	30	1	CDEF	
CC1=C[C@H]2O[C@@H]3C[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(C)[C@H]2O[C@@H]12	85564198	VVHSWJHVTAZPBN-MCLUFMBGSA-N	264.321	1.027	30	1	CDEF	
O[C@@]1(C#Cc2ccc(Cl)nc2)CN2CCC1CC2	40408401	HHFAKCCLPZMGAB-AWEZNQCLSA-N	262.740	1.543	30	1	CDEF	
O=C(NCCS)NS(=O)(=O)c1cccc(Cl)c1	40828347	YWLFBRWNQUUQLS-UHFFFAOYSA-N	294.785	1.258	30	1	CDEF	
C[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1	49032225	ZMSJONURFZIZTE-UBHSHLNASA-N	257.337	1.235	30	1	CDEF	
C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(CO)=C/[C@H](O)[C@H]12	238764344	WMFCEEAYDCXJCA-ZYUMJJJNSA-N	264.321	1.494	30	1	CDEF	
CC(=O)O[C@H]1CCc2c1[nH]c1c2C(=O)C(N2CC2)=CC1=O	13558526	IVSVLXKZTWTOQI-NSHDSACASA-N	286.287	1.144	30	1	CDEF	
CCCCNc1ccc(/C=N/N=C(/N)S)nc1	13756694	ZJGBIESORXEYNR-OVCLIPMQSA-N	251.359	1.872	30	1	CDEF	
Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)n2ccnc2n1	169347813	WEKHBMVTLPDOPV-VGOFMYFVSA-N	286.251	1.985	30	1	CDEF	
O=C(NO)c1cnc(Nc2cccc(Cl)c2)nc1	166674600	XFWHUXFAOIMOMQ-UHFFFAOYSA-N	264.672	1.993	30	1	CDEF	
C=CCOC[C@H](O)C[S@+](O)Cc1ccccc1	3680889	GTPMQRAAVRKHGG-GUYCJALGSA-N	255.359	1.841	30	1	CDEF	
CN(C)CCn1ccc2c1C(=O)c1cnccc1/C2=N/O	101098896	DJURVBSOVRPLAU-LGMDPLHJSA-N	284.319	1.216	30	1	CDEF	
O=S(=O)(/C=C/c1ccccc1)/N=C1\NCCS1	66255315	OZMJXTIMDXYJSO-RMKNXTFCSA-N	268.363	1.680	30	1	CDEF	
COC1=C(C)C(=O)[C@@H](C(=O)C(C)C)C(=O)C1(C)C	116559012	WZXQWLWGLWIQGK-SECBINFHSA-N	252.310	1.926	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C3CC[C@@H]4O[C@@]4(CC[C@H]12)[C@@H](O)OC3	2356630806	FFYHZUWNWSTGHZ-RKEKIRQTSA-N	278.304	1.071	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCC=C(C)C[C@@H](O)[C@@H]12	2356665311	BPLOXQXQVDZKCP-SYQHCUMBSA-N	264.321	1.492	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@H]2[C@@H](O)[C@@]2(C)CC[C@@H]1O2	45097267	XJRRUWSFQFWDFM-AQLBILIWSA-N	266.337	1.813	30	1	CDEF	in-man
C/C=C/C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N	81146737	VWQRCMXMVYQOMR-IBUXWKBASA-N	271.320	1.391	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnn(C)c1CN	587902914	SDQJFYJMIFFVKV-UHFFFAOYSA-N	275.739	1.941	30	1	CDEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)Cc1ccccc1	13560885	TZVKCNNNHABFJO-RFGFWPKPSA-N	255.321	1.069	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C([C@@H](O)CC(C)=O)[C@@H](C)CC[C@@H]12	14502141	KTGUYDOSNWMXLT-LDZXTUBUSA-N	264.321	1.781	30	1	CDEF	
CCc1c(O)c(O)c2c(c1O)C(=O)C(O)=C(OC)C2=O	15205451	KTELSLGPVKKZIU-UHFFFAOYSA-N	280.232	1.161	30	1	CDEF	
C=CCOc1ccc(/C=C/C(=O)OC[C@@H](O)CO)cc1	27649515	CLGHCHARJIBQSO-LJLILKBBSA-N	278.304	1.161	30	1	CDEF	
CC1=CC[C@]2(C)C(=C(C)C(=O)[C@H](O)[C@H]2C)[C@@H](O)C1	2356378016	STLDUPLKJSWMBL-BVIHXZOGSA-N	250.338	1.990	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@]2(C)C(=CC1=O)C=C[C@@H](O)[C@H]2C	2356328151	PSBUPTRMQGNIJB-FQMFCJFBSA-N	262.305	1.716	30	1	CDEF	
CC1=C[C@H](O)C[C@]2(C)O[C@@H]2[C@@H](O)C(C)(C)C=CC1=O	2356446062	WNPDAXBIZXDZEZ-ZGFBFQLVSA-N	266.337	1.367	30	1	CDEF	
CCCCOc1cccc(/C(O)=N/c2nn[nH]n2)n1	28261254	QXCFSTVQNKPSHR-UHFFFAOYSA-N	262.273	1.410	30	1	CDEF	
C=C[C@]1(C)C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)[C@@H]1C(=C)CO	2356468863	TVHFAQKTIGHVST-DSUOEAQKSA-N	266.337	1.286	30	1	CDEF	
C=C1CC[C@H]2C[C@H]1[C@]2(CO)C[C@H](O)C=C(C)C(=O)O	2356654069	WGXKIUPZJQCFIU-JLNYLFASSA-N	266.337	1.733	30	1	CDEF	
C=C[C@](C)(O)C[C@H](O)C=C(C)CC[C@H](O)C(C)(C)O	2356734536	VKUXRLCJNXHDAW-IPYPFGDCSA-N	272.385	1.533	30	1	CDEF	
C[C@H]1CC[C@H]2[C@@H](C)C(=O)O[C@H]2[C@](C)(C=O)[C@H]1CC(=O)O	238767825	ZECPBXBUYRVNDP-MYBATQTQSA-N	282.336	1.890	30	1	CDEF	
COc1ncc(C#Cc2cc(Cl)ccc2OC)c(=N)[nH]1	587903481	SNLBRYBTUKFNCO-UHFFFAOYSA-N	289.722	1.960	30	1	CDEF	
COCCOc1ccc2cnc3c(C#N)cnn3c2c1	1772619070	DCLUFDZESRHZPU-UHFFFAOYSA-N	268.276	1.779	30	1	CDEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@@H](O)CC1=O	2356447683	AGPIUDYJZWWHMF-KWCYVHTRSA-N	262.305	1.701	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@@H]3[C@H](CC[C@]2(C)O)[C@H](C)CC(=O)[C@@]13O	2356436961	BTLLXBBHLLVWER-LLOALMFSSA-N	280.364	1.041	30	1	CDEF	
CN(C)/N=C(/N)N1Cc2cccc3cccc(c23)C1	27762437	WAFKRHOZVGMONG-UHFFFAOYSA-N	254.337	1.947	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)CC[C@@H](O)C(=C)[C@@H](O)C[C@@H]12	2356525273	MCRUNOVHQUDYQM-CRWXNKLISA-N	264.321	1.492	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@H](CCC(=O)O)[C@@]2(C)O	2356710358	BCCAHEPMXHPBGZ-ZVNHADLESA-N	282.336	1.746	30	1	CDEF	
C=C1[C@@H](O)C[C@H]2C[C@]3(CO)CCC(C)(C)[C@@H]3[C@@]12O	40846372	GFKKVCMMVHTMDU-ZCRGAIPPSA-N	252.354	1.473	30	1	CDEF	
O=C(/C=C/c1cccn(CCc2ccncc2)c1=O)NO	144000804	XYEMFTRCNDKGHB-ONEGZZNKSA-N	285.303	1.005	30	1	CDEF	
C[C@@H](F)[C@H](N)c1nc2cc(Cl)nc(C#N)c2[nH]1	587122990	HFBDYMZEFBQKFN-VHWMUFPASA-N	253.668	1.841	30	1	CDEF	
O=C1C=CC(=C2C=C(C(=O)NC3CCCCC3)NO2)C=C1	15952187	MSXULOXGOHBCKF-UHFFFAOYSA-N	286.331	1.803	30	3	CDEF	
CCCCCCCCN[C@@H]1C=C(C)[C@H](O)[C@H](O)[C@H]1O	205837859	BMEFRIKNKKWYQM-QPSCCSFWSA-N	271.401	1.348	30	1	CDEF	
CC(C)C(=O)[C@@H]1C[C@](C)(O)C2=C([C@@H](C)CC2=O)[C@H]1O	2356626737	HSKFMRHLLSXFBY-DMAMZFHHSA-N	266.337	1.249	30	1	CDEF	
C[C@@H]1CCC=C2C[C@]34OC(=O)[C@H](C)[C@]3(O4)[C@@H](O)[C@]21C	2356864706	VYNJYNZDQXAEMK-LDDBHUEJSA-N	264.321	1.772	30	1	CDEF	
Cc1cc(C)nc(/N=C(/N)NCCc2ccsc2)n1	49089044	LXVWZMBWXBKEKY-UHFFFAOYSA-N	275.381	1.933	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13C[C@H]1O[C@@]1(C)[C@H]23	137153913	DQRKUDIDIYSHPH-IYWBVDBHSA-N	262.305	1.583	30	1	CDEF	
O[C@]1(C#Cc2ccc(Cl)nc2)CN2CCC1CC2	40408405	HHFAKCCLPZMGAB-CQSZACIVSA-N	262.740	1.543	30	1	CDEF	
C#C/C=C\C[C@@H]1O[C@H]([C@@H]2C[C@H](O)[C@H](CC)O2)C[C@@H]1O	142979494	SQASSOPEGUZNNA-PTSLLPCZSA-N	266.337	1.013	30	1	CDEF	
O=[N+]([O-])c1cccc(C#Cc2nnn3c2CCCC3)c1	96908065	CKUUDRQLINGOOM-UHFFFAOYSA-N	268.276	1.922	30	1	CDEF	
CO[C@@H]1C(=O)CC[C@]2(CO2)[C@]1(O)[C@@]1(C)O[C@@H]1CCC(C)C	254130864	HEUGEMJVVOMBIB-RBGFHDKUSA-N	298.379	1.458	30	1	CDEF	
N#Cc1nc2nc(-c3ccc(Cl)nc3F)[nH]c2nc1C#N	587177963	JHCVTOCSDPMYNY-UHFFFAOYSA-N	299.656	1.951	30	1	CDEF	
O=C1C=CN(CCc2cnc[nH]2)C(=O)[C@H]1Cc1ccccc1	957956881	VEGBTBAQCOJMMA-HNNXBMFYSA-N	295.342	1.736	30	1	CDEF	
CC1=C2[C@H](O)[C@H]([C@@H](C)CO)CC[C@]2(C)C=CC1=O	1772643476	XWFDCFJODXLSEJ-YZENIEGJSA-N	250.338	1.847	30	1	CDEF	
CCOC(=O)[C@@H](C#N)C1=CC(=O)C(=O)c2ccc(OC)cc21	5830577	WJOMOINXACWEMA-ZDUSSCGKSA-N	299.282	1.547	30	1	CDEF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNc1ccc(Cl)nn1	13120501	TYSUBZJSAVJBMV-VOTSOKGWSA-N	293.670	1.230	30	3	CDEF	
COc1cccc(C#CCO/N=C2\CN3CC[C@H]2C3)c1	13780100	FXBXWJPMXQHOGD-VUAZUDAXSA-N	270.332	1.755	30	1	CDEF	
CC1=C2C3=C(C)C(=O)O[C@@]3(O)CC[C@@H](C)[C@@H]2CC1=O	14588143	ZQZKGUALHTVVTQ-OHVCQCOFSA-N	262.305	1.884	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)C(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12	15060229	RHYPYWNNHNFJFB-GLKGNWKHSA-N	262.305	1.246	30	1	CDEF	
C[C@H](NO)C(=O)/C(=C/N1CCCCC1)CN1CCCCC1	169686938	XIDCRZNICOTORZ-YEQVNJDRSA-N	295.427	1.779	30	1	CDEF	
COc1cc2c(/C=N/NC(=N)N)c(Cl)n(C)c2cc1C	1857566860	FACDIVGMXLJKGU-UBKPWBPPSA-N	293.758	1.966	30	1	CDEF	
C=C1C[C@@](C)(Cn2cnc3c(Cl)ncnc32)OC1=O	1587912	AKOCSFOHLNTLFS-LBPRGKRZSA-N	278.699	1.742	30	1	CDEF	
CC=CC=CC(O)=C1C(=O)[C@@](C)(O)C(=O)C(C)=C1O	2356412998	JSSFRHLBNRCOAQ-AWEZNQCLSA-N	264.277	1.666	30	1	CDEF	
CCOC(=O)[C@@]1(C)CCN1C(=O)c1ccc(C#N)cc1	61895543	LSXJQZIMEGNXKV-OAHLLOKOSA-N	272.304	1.726	30	3	CDEF	
CO[C@]1(O)C[C@@H]2C=CC(=O)[C@@H](C)[C@@]2(C)CC1=C(C)C(=O)O	2356479532	UHHGRWMKYDCKAJ-OXUXUCFPSA-N	294.347	1.914	30	1	CDEF	
C=C1C(=O)CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@@H]1O	2356493446	TWDWHZLPWNJPES-OJDJGZDQSA-N	264.321	1.781	30	1	CDEF	
C=C1C[C@H](NCCCCCCCC)[C@@H](O)[C@@H](O)[C@H]1O	44005378	QRDFEMRIALCKEO-XQLPTFJDSA-N	271.401	1.348	30	1	CDEF	
CCNC(=S)N/N=C/c1ccc2cccc(O)c2n1	84726847	JXIRNPCYDNGXFI-OVCLIPMQSA-N	274.349	1.758	30	1	CDEF	
Cc1c(/N=C2\OC[C@@H]3[C@@H](O)CCN23)ccc(C#N)c1Cl	40412674	MNCIEDZVIIWLCH-PDXPXHEVSA-N	291.738	1.973	30	1	CDEF	
N#Cc1cnc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cn1	89469217	HJUZPXRLFXXNQZ-UHFFFAOYSA-N	284.235	1.900	30	1	CDEF	
COC1=CC(=O)c2c(O)cc(OC)c3c(=O)occ1c23	238754576	OZEDYANFTHNHQG-UHFFFAOYSA-N	274.228	1.691	30	1	CDEF	biogenic
N#C[C@@]12[C@@H]3[C@H]4C[C@H]5[C@@H]6[C@@H]4[C@@H]1[C@@H]6[C@@](O)([C@H]53)N2Cc1ccccc1	299815952	LTSIVNHXUOTKTL-XNMHZHPBSA-N	290.366	1.841	30	1	CDEF	
COC1=CC(=O)[C@@H]2C(O)=C(C)C3=C(O[C@@H](C)C3)[C@H]2C1=O	299812122	ODCNUGGVWGNXAV-HQDFOZKBSA-N	276.288	1.809	30	1	CDEF	
N#Cc1cc2nc([C@@H](O)C3CCOCC3)[nH]c2cc1C#N	586912619	DWFPVZLGGGRLKK-AWEZNQCLSA-N	282.303	1.766	30	1	CDEF	
C=C[C@]1(C)C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)[C@H]1C(=C)CO	2356468864	TVHFAQKTIGHVST-NQHOMTGGSA-N	266.337	1.286	30	1	CDEF	
CC(C)(C)/N=c1\c(O)c(O)\c1=N/CCc1ccc(C#N)cc1	28229301	IAWGNYCBDCZOLN-AXPXABNXSA-N	297.358	1.688	30	1	CDEF	
N#Cc1c(CCN)cc(-c2ccccc2O)nc1N	28364495	WJPOGRVUOAZXTD-UHFFFAOYSA-N	254.293	1.409	30	1	CDEF	
CC#CC#CC=C1O[C@]2(CCCCO2)[C@H](O)[C@@H]1OC(C)=O	2356551472	GSEJYTXIPBKHKH-BZUAXINKSA-N	290.315	1.117	30	1	CDEF	
C[C@@H]1CC(O)=C2C(=O)c3c(O)cccc3O[C@@]2(C)[C@H]1O	2356649232	FDAUCSBQMOWVJY-YOVFDNBUSA-N	276.288	1.939	30	1	CDEF	
Nc1ncnc2c1ncn2C=CC(=O)c1ccccc1	2356751694	GIHVNEQFFRVNTP-UHFFFAOYSA-N	265.276	1.762	30	1	CDEF	
C=C1[C@H](O)C[C@@H](C(C)C)N(CC(C)C)S1(=O)=O	61949632	ZNWASNKPRVOLKH-NWDGAFQWSA-N	261.387	1.577	30	3	CDEF	
C=C1CC[C@@H](C(=C)CO)C[C@@H](O)C(=C)CC[C@H]1O	238763494	VYJPSNRDHOGIPH-RBSFLKMASA-N	252.354	1.949	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C(=O)O[C@@H](O)[C@@]3(C)C[C@H]12	238765721	RTAJEBNCRIONGW-OEXKPZAKSA-N	266.293	1.012	30	1	CDEF	
C=C(CN(C)C)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	587191184	RKDGUUODTICIBU-UHFFFAOYSA-N	272.308	1.469	30	1	CDEF	
N#Cc1nc2nc([C@@H]3C[C@H]4C=C[C@@H]3C4)[nH]c2nc1C#N	587966905	IKBKXJNNPFZHIL-DJLDLDEBSA-N	262.276	1.776	30	1	CDEF	
COC(C[C@H]1O[C@@H]1[C@H](O)COCc1ccccc1)OC	13879087	IKXIJQLLZLAPIQ-UMVBOHGHSA-N	282.336	1.341	30	3	CDEF	
C=C1C(=O)O[C@H]2C3=C(C)C(=O)CC[C@]3(C)CC[C@@]12O	14497943	JJQNORUJCLAZCD-NWANDNLSSA-N	262.305	1.679	30	1	CDEF	
CCOc1nc(C(=O)NCc2cccnc2)cc(N)c1C#N	14959988	SZBUKBINUVLFEL-UHFFFAOYSA-N	297.318	1.259	30	1	CDEF	
CN(C)Cc1cccc(OCCC/C(N)=N/C#N)c1	27985368	OYHXEUMOHSVSKH-UHFFFAOYSA-N	260.341	1.745	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1C(=O)[C@@H]3O[C@]3(C)[C@@H]12	1637515	IQFFYNSHANWLIR-UHVKOZFHSA-N	260.289	1.551	30	1	CDEF	
Cc1ccc(S(=O)(=O)N=C(N(C)C)N(C)C)cc1	6265938	UYYIQORBEYGRDC-UHFFFAOYSA-N	269.370	1.163	30	1	CDEF	
Cc1coc2c1C(=O)[C@@H]1O[C@]1(C)CC[C@H](O)[C@](C)(O)C2	2356575667	WBDLQMCDPMDZDU-BSLXNSKLSA-N	280.320	1.376	30	1	CDEF	
C=C1[C@H](O)C[C@H](O)[C@]2(C)C=C[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	2356692965	RBACVCAUBWIAOJ-ANZGHWQGSA-N	264.321	1.038	30	1	CDEF	
C[C@@H]1[C@H](O)C(=O)C2=C(CCC2)[C@]12C(=O)N(C)c1ccccc12	2356730325	XYZWUTVMGFJRHN-XODWSEBVSA-N	297.354	1.961	30	1	CDEF	
CCCC(=O)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O	85878738	JRRIGBUEMIKNFG-UHFFFAOYSA-N	276.244	1.658	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)C(=C)[C@H]1CC(=O)C(=C)[C@@H]12	238749249	OPCVSKQBBWXUMQ-BDWDCIJZSA-N	260.289	1.166	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)O[C@]13C=CC(=O)O[C@@]23C	238752319	BJGUCDBGXVWUIY-KPHXCBFCSA-N	276.288	1.277	30	1	CDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(F)cc1	299824688	IJUZADQSMOFQDP-MJBXVCDLSA-N	293.317	1.548	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnc(O)nc1O	587903595	UVBQWBRPOXEYST-UHFFFAOYSA-N	276.679	1.950	30	1	CDEF	
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1ccsc1	5822925	WYTYPKMIHOQZKL-GJLKUPSMSA-N	259.290	1.682	30	1	CDEF	
CCCCC#C[C@@H]1C=C[C@@H](OC(C)=O)[C@H](COC(C)=O)O1	7991913	QDENTLMYBDGBCI-OAGGEKHMSA-N	294.347	1.998	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C=CC=C(CO)C[C@H](O)[C@@H]12	2356475692	MNNRTPWGLCQIFY-GJQVQUKXSA-N	264.321	1.350	30	1	CDEF	
C=C1C[C@H]2C(=O)C[C@H]1[C@H](C)[C@]2(O)[C@@H](O)C=C(C)C	2356718787	GQZWKSHIRYMUCT-CUZKYEQNSA-N	250.338	1.846	30	1	CDEF	
Cn1cccc1C(=O)NCc1ccc(C(=O)NO)s1	96933272	HARZCYIDFDWVOI-UHFFFAOYSA-N	279.321	1.136	30	1	CDEF	
CC1=CC(=O)[C@H]2[C@@H](C=O)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238733136	QLRPWTNTDHAWJM-LIHSWJCHSA-N	262.305	1.534	30	1	CDEF	
COCCCN1C=CC(=O)[C@@H](Cc2ccc(F)cc2)C1=O	957654753	GYACBWWBRCMLLE-CQSZACIVSA-N	291.322	1.946	30	1	CDEF	
C/N=C1/N/C(=C\c2c[nH]c3ccccc23)C(=O)N1C	13371029	JYSZFLKTAHSXMS-GHXNOFRVSA-N	254.293	1.556	30	1	CDEF	
C=C(C)[C@H](O)Cc1c(O)cc2oc(CO)cc(=O)c2c1O	13404355	IMUBQSKBJMYNOH-SNVBAGLBSA-N	292.287	1.176	30	1	CDEF	
C=CC1([C@@H](N)C(=O)N2[C@@H](C#N)C[C@H]3C[C@H]32)CCCCC1	169347905	VBUZSADDFRYATJ-DGAVXFQQSA-N	273.380	1.963	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]13O[C@H]1C[C@@H](O)[C@@]23C	169649683	TZWAFSAXUHHSKV-BFABLCNSSA-N	266.337	1.503	30	1	CDEF	
Nc1n(Cc2ccccc2)c2ccccc2[n+]1CC(=O)O	101248618	GIDZNHVCAQXMGZ-UHFFFAOYSA-O	282.323	1.644	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@H](O)CC(=C)[C@@H]2[C@@H]1O	2356394784	GJFLKNRHCVYMLQ-QFEQQRJNSA-N	252.354	1.638	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)OC3=C(C[C@H]12)C(=O)[C@H](O)C[C@@H]3O	2356416548	XXEZBUQSFPDVPL-VGXKILOUSA-N	278.348	1.716	30	1	CDEF	
CC1=C2C[C@H]3[C@]4(CC[C@@]3(C)O)O[C@@]4(C)C[C@H]2OC1=O	2356594854	JWHUQGSGJAYGAG-YXRJLALLSA-N	264.321	1.711	30	1	CDEF	
COc1ccc(/C=N\Nc2cc(OC)ncn2)cc1	33391707	MRWOAEGGQWCTOI-PXNMLYILSA-N	258.281	1.940	30	1	CDEF	
C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2C[C@H]1O	31861917	ZEZFRBHOAWDOET-KPTTVTOMSA-N	266.337	1.813	30	1	CDEF	
CC(=O)/C=C/c1c(Oc2ccc(O)cc2)nc[nH]c1=O	72142538	RPORAAHQTOQTLS-FARCUNLSSA-N	272.260	1.870	30	1	CDEF	
COc1cc(O)c2c(c1)C1=CC(=O)C(O)=C[C@@]1(C)OC2=O	13434234	YWYZLBQRCUAQAV-OAHLLOKOSA-N	288.255	1.738	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)[C@@H](O)[C@H](O)[C@@H]12	169369334	NNLKMZXSOLUXBB-OSMRXVJVSA-N	264.321	1.492	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)O[C@@]13C=CC(=O)O[C@@]23C	169675919	BJGUCDBGXVWUIY-HJEZBXKGSA-N	276.288	1.277	30	1	CDEF	
COc1ccc(/C=N/Nc2nc(=O)[nH]c3[nH]ncc23)cc1	8566797	XDKSKWKHJWWVOT-MKMNVTDBSA-N	284.279	1.101	30	1	CDEF	
Cc1ccc(C(=O)/C=C/c2cc(=O)[nH]c(=O)[nH]2)cc1	26501692	HQVOEMBUGBTARL-VOTSOKGWSA-N	256.261	1.268	30	1	CDEF	
O=C(O)CC(=O)CC(=O)CC(=O)/C=C/c1ccc(O)cc1	100196603	YGTSJOBIWGILCS-ZZXKWVIFSA-N	290.271	1.368	30	1	CDEF	in-vitro
C=C1C(=O)O[C@@H]2[C@@H]1CC(=O)C(C)=CCC[C@@]1(C)O[C@H]21	2356516871	MZDVWXBIIWIBTB-BPGGGUHBSA-N	262.305	1.941	30	1	CDEF	
C=C1[C@H](O)CC=C(C)[C@H](O)[C@H](O)[C@@H]2[C@H]1CC2(C)C	2356580109	OHURBGRPTJSBFL-ZUWCUPBKSA-N	252.354	1.638	30	1	CDEF	
C=C1C[C@H]2C(=O)C[C@H]1[C@H](C)[C@@]2(O)[C@H](O)C=C(C)C	2356718788	GQZWKSHIRYMUCT-OEMOEHNSSA-N	250.338	1.846	30	1	CDEF	
O=C(/C=C/c1ccccc1)NCCCCCC(=O)NO	40845141	NRWALYHECPWEAM-ZHACJKMWSA-N	276.336	1.882	30	1	CDEF	
CCC1=C(O)C(=O)c2c(cc(O)c(O)c2O)C1=O	90415181	XYROMBJGVNWNER-UHFFFAOYSA-N	250.206	1.405	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]3O[C@@H](O)CC[C@@]3(C)CC(=O)CC[C@H]12	257470467	LBKCMFUBEOROEX-HVNMYJMUSA-N	280.320	1.341	30	1	CDEF	endogenous,in-man
O=C(NO)[C@H]1COC(c2cccc(C(F)(F)F)c2)=N1	13474916	NLKGBGVVHXDOEN-MRVPVSSYSA-N	274.198	1.356	30	1	CDEF	
O=C(NO)c1cc2n(c1)CCN(C(=O)c1cccs1)C2	200060096	CRVYDVAFHGWYCR-UHFFFAOYSA-N	291.332	1.325	30	1	CDEF	
COC1=CC(=O)c2c(C)cc(O)c3c2[C@H]1[C@H](OC)OC3=O	2356325441	OPOANDHJMNBGHO-SWLSCSKDSA-N	290.271	1.654	30	1	CDEF	
CCCCCCCCCN[C@@H]1C[C@@H](C)[C@H](O)[C@H](O)[C@@H]1O	36351314	GBIFJVNCSQWCOB-LJIZCISZSA-N	287.444	1.818	30	1	CDEF	
C=CCNC(=O)[C@H]1C[C@H]2Cn3c(nc4ccccc43)[C@@H]2N1C	36378231	FRRADMUJMLHDED-NILFDRSVSA-N	296.374	1.714	30	1	CDEF	
N#CC1(Nc2nc(N)nc(Cl)n2)CCCCC1	96924119	SFEDTPHGUUCUHY-UHFFFAOYSA-N	252.709	1.746	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1ncn(C)c1CO	587913288	NHPZJOIVGFBZFZ-UHFFFAOYSA-N	276.723	1.974	30	1	CDEF	
C#Cc1cc2c3c(cccc3c1)C(=O)N(CCN(C)C)C2=O	1772602083	BTUMRLMJNLGFBR-UHFFFAOYSA-N	292.338	1.979	30	1	CDEF	
CN(/N=C\c1ccco1)C1=NS(=O)(=O)c2ccccc21	13133129	SWCGVLKCKVLWJF-ZROIWOOFSA-N	289.316	1.694	30	1	CDEF	
Cc1cc(C)cc(Nc2ncc(C(=O)NO)cn2)c1	166681908	BJDQMVTUEONZOP-UHFFFAOYSA-N	258.281	1.956	30	1	CDEF	
CCCCNC(=N)N/N=C/c1cccc(C(=N)N)c1	1551791	HVBKORMPIPLPHH-GIJQJNRQSA-N	260.345	1.219	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@]2(O)C(=C)[C@H](O)C[C@@H]12	103295246	AHCWOMQBRHIEBK-FYRJOLOESA-N	264.321	1.182	30	1	CDEF	
CCCCN(/N=C/c1ccc(C)cc1)/C(N)=N/[N+](=O)[O-]	103172501	ILCDSDTXBOYLRJ-XNTDXEJSSA-N	277.328	1.937	30	1	CDEF	
C[n+]1cccc(-c2nnn(-c3cccc(C#N)c3)n2)c1	103224497	MAFBDZOIMKRPCH-UHFFFAOYSA-N	263.284	1.025	30	1	CDEF	
S=C(N/N=C\c1ccccn1)N[C@@H]1C[C@H]2C=C[C@H]1C2	101714832	FDGNWURDHJXDAX-NRSUWXNRSA-N	272.377	1.844	30	1	CDEF	
Cn1cc[n+](COC2CCCCCC2)c1/C=N/O	27558005	SEXRBMQJOVLAOR-UHFFFAOYSA-O	252.338	1.818	30	1	CDEF	
CC(=O)O[C@@H]1CCC2=CC(=O)[C@]3(C(C)=O)O[C@@H]3[C@]2(C)[C@@H]1C	2356587359	IIKXPKBPGMPATO-IPKAHGBBSA-N	292.331	1.590	30	1	CDEF	
CC1=C[C@@H]2O[C@]23C1=CC1=C(C)C(=O)O[C@@]1(N)C[C@@H]3C	2356797960	ORCDNSKNLDVBMC-GLOMQCLRSA-N	259.305	1.578	30	1	CDEF	
CN1C=CC(=O)[C@@H](O)[C@H]1c1ccccc1Br	61936388	QQJXKFWLKZAYNV-VXGBXAGGSA-N	282.137	1.879	30	3	CDEF	
COc1cc2c(c(OC)c1OC)C(=O)C(O)=C(C)C2=O	73161477	HOAKTQYTLSHKME-UHFFFAOYSA-N	278.260	1.923	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccccc1	195354539	KVWUSELPLQBWMH-VQHVLOKHSA-N	264.089	1.800	30	1	CDEF	
CCCn1c(=O)c(C#N)nn(CC2CCCCC2)c1=O	49055318	MYHLOGWLSWUNMN-UHFFFAOYSA-N	276.340	1.267	30	1	CDEF	
C=C1[C@@H](O)C[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2[C@@H]1CC(=O)[C@@H]2C	238767506	MUROMQNYCWNWFJ-JJQNQUNASA-N	264.321	1.326	30	1	CDEF	
N#CCCNC(=S)CCNC(=S)c1ccc(O)cc1	238737604	WORXNRHNRULXFA-UHFFFAOYSA-N	293.417	1.878	30	1	CDEF	
N#C[C@@H]1CC[C@@H](Nc2ncnc3c(=O)[nH]ccc23)C1	96285229	DFQJASMSYQOPGG-RKDXNWHRSA-N	255.281	1.422	30	1	CDEF	
N=c1[nH]ccc2[nH]c(C=NOCc3ccccc3)nc12	587192637	XTYKTIJQYHPMDS-UHFFFAOYSA-N	267.292	1.921	30	1	CDEF	
Cn1c(N)c(C#N)c(-c2ccccc2)c(C#N)c1=O	61704709	MSKBPDSJEMXCFO-UHFFFAOYSA-N	250.261	1.378	30	3	CDEF	
CN1NC=C2C(=O)CS[C@H](c3ccc(F)cc3)N=C21	104031809	WRTNNUVOHBNTGP-CYBMUJFWSA-N	277.324	1.873	30	3	CDEF	
CN(CC#CC#CC(C)(C)O)c1cccc2c1CCC(=O)N2	29231147	JAZVMRRIEXMNMF-UHFFFAOYSA-N	296.370	1.785	30	1	CDEF	
Cc1cc2nnc3[n+](c2cc1C)=C(C#N)[C@H]1C=CC=CC=31	28639917	MQZDRMAFAKFKDW-LBPRGKRZSA-N	273.319	1.344	30	1	CDEF	
CC1=CC(=O)[C@@H]2[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@@H]1CC[C@@]2(C)O	2356478957	YWSZVSDSUVFLLF-DIRLFQLBSA-N	264.321	1.470	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC[C@]3(C)C[C@@H]3[C@H](O)[C@H]12	2356587597	QMSDSSJNVXCRON-GXVXIZHISA-N	278.348	1.572	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](C)[C@@H]3[C@@H](O)[C@H]12	2356717434	RFBYGVGDYMSKTD-GRJLTTGJSA-N	262.305	1.246	30	1	CDEF	
C=C1OC(=O)[C@@]23[C@@H]1O[C@@H](C[C@@H]1OC(C)(C)O[C@@H]12)[C@H]3C	2356720581	DCWNOEXTQMVXFZ-UVCDBCJYSA-N	266.293	1.371	30	1	CDEF	
C=C1C[C@@H](O)[C@H](O)[C@@]2(C)CC[C@H]([C@H](O)C(C)C)[C@@H]12	136277021	KTEUQONRKCTSQW-ZYIYBEKCSA-N	254.370	1.718	30	1	CDEF	
C=C1[C@H](O)CC[C@]2(C)CC[C@@H](C(C)(C)O)[C@H](O)[C@@H]12	238751627	PJDGWXXYLXLWMB-NTASLKFISA-N	254.370	1.862	30	1	CDEF	
O=C(CCCCCCc1nc2ccncc2[nH]1)NO	96914762	GBOVKKLSNLTCQB-UHFFFAOYSA-N	262.313	1.956	30	1	CDEF	
CC#CC#C/C=C1\C=C[C@@]2(CC[C@@H](OC(C)=O)CO2)O1	13434703	MAHUDAPJBQCAMM-RBBJEVKSSA-N	272.300	1.922	30	1	CDEF	
C[C@H](CS)C(=O)N(CC(=O)O)Cc1ccco1	27724478	SISFSBJXTQYYDZ-MRVPVSSYSA-N	257.311	1.259	30	1	CDEF	
CC=CC=C[C@@H]1CC2=C[C@@H](O)[C@@](C)(O)C(=O)C2=CO1	2356429168	MQQXGFIISQUUJF-UXIGCNINSA-N	262.305	1.413	30	1	CDEF	
COc1ccc(C/N=C/C2=C(O)CNC2=O)cc1OC	101766446	LIXZVRCNFSNMKO-VIZOYTHASA-N	276.292	1.217	30	1	CDEF	
C/C(=N\NC(N)=S)c1nc(-c2ccccc2)[nH]c1C	71331278	RTDUEFFGAPIOCT-RQZCQDPDSA-N	273.365	1.942	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@H]1C[C@@]1(C)[C@@H]1CC(=O)[C@H](C)[C@@]12O	42887777	RBVWZZVWXSRAIP-MNFJMAJKSA-N	262.305	1.080	30	1	CDEF	biogenic
CCCCC[C@@H](C#CC(=O)OC)O/C=C/C(=O)OC	49069767	LPEWIYOOYMXULY-IIANPFDCSA-N	268.309	1.815	30	1	CDEF	
COCC#C[C@]1(C)c2cc(O)c(OC)cc2CCN1C	45390189	UXMZTNXAQSPXRR-MRXNPFEDSA-N	275.348	1.754	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1CC(=O)C(=O)[C@]12C	238758011	RCOALPWBATXWSR-UHEPVNHGSA-N	262.305	1.679	30	1	CDEF	
COCC[C@]1(CC#N)NC[C@H]2CC(=O)N(C)c3cccc1c32	963015045	AADIDEUNLTVZEY-PXAZEXFGSA-N	299.374	1.885	30	1	CDEF	
N#CCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O	5767697	HFVVAPGCEBYDEK-UHFFFAOYSA-N	281.227	1.868	30	1	CDEF	
COc1cccc(OC)c1-c1ccc(C(=O)N=C(N)N)o1	13642716	YTLDYHPUUNKJLM-UHFFFAOYSA-N	289.291	1.377	30	1	CDEF	
CCn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1	1857616544	VXYPFSFTSMSILI-UHFFFAOYSA-N	296.334	1.901	30	1	CDEF	
O=C1C=CC(=C2N=NC(=C3C=CC(=O)C=C3)NN2)C=C1	100444607	SVNRFGYWHSHMIO-UHFFFAOYSA-N	266.260	1.360	30	3	CDEF	
C[C@H](NC1=NC(=O)N(C)C(=O)/C1=N\O)c1ccccc1	102418831	PIQPBDQJAIZNDS-CLGFFWLISA-N	274.280	1.158	30	1	CDEF	
C=CCC1=CC=C/C(=C\Nc2c[nH]c(=O)[nH]c2=O)C1=O	100548770	GAJQSKYWZSNUGN-JXMROGBWSA-N	271.276	1.000	30	3	CDEF	
CCC1=C(N2CC2)C(=O)C(Br)=C(N2CC2)C1=O	100962023	QLCVCPLHSTWZAX-UHFFFAOYSA-N	297.152	1.040	30	1	CDEF	
C=C1OC(=O)c2c(O)cc(OC)c(CO)c2[C@H]1C	2356769163	XADJGPTUFXXSOG-LURJTMIESA-N	250.250	1.681	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1C[C@H](O)C(=C)[C@H]21	34475420	QEQYBEMGCMGLMJ-IROTVPAZSA-N	264.321	1.182	30	1	CDEF	
CC(=O)N(O)CC[C@H](Oc1ccccc1)P(=O)(O)O	95595229	LDUVGMQLIHWARH-LLVKDONJSA-N	289.224	1.197	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)[C@]4(CO4)[C@@H]3C[C@H]12	238769461	ATMLAAKWXIPVHI-HTKHVQBFSA-N	264.321	1.424	30	1	CDEF	
N#Cc1cc2nc(-c3ncc(N)cn3)[nH]c2cc1C#N	587252405	DKKDKKYCGXBSJT-UHFFFAOYSA-N	261.248	1.345	30	1	CDEF	
Cc1nc(N/N=C/c2cccnc2)cc(N2CCOCC2)n1	5003239	OGMJZAMWPQMEQG-GZTJUZNOSA-N	298.350	1.463	30	3	CDEF	
O=C1C=CC=C/C1=C\NNC(=S)NCCc1ccccc1	13126864	RZXVFVXIKAPSQR-WYMLVPIESA-N	299.399	1.777	30	3	CDEF	
Cc1cccc(C)c1-c1ccc(C(=O)N=C(N)N)o1	13642718	ZKUIWTXDFZCEMX-UHFFFAOYSA-N	257.293	1.977	30	1	CDEF	
C=C1C[C@H](NCCCCCCCC)[C@H](O)[C@@H](O)[C@@H]1O	169360926	QRDFEMRIALCKEO-XGUBFFRZSA-N	271.401	1.348	30	1	CDEF	
O=C1C=C[C@]2(O)CCN(C(=O)/C=C\c3ccccc3)[C@H]2C1	206529003	GIDUMOBEKYKEKW-UFOWUTGFSA-N	283.327	1.561	30	1	CDEF	
O=C(CCCCCNC(=O)c1ccccc1)NO	13801954	WOSZGUVOSPLDAN-UHFFFAOYSA-N	250.298	1.482	30	1	CDEF	in-vivo
C[C@@H](CS)C(=O)N(CC(=O)O)[C@@H]1C[C@@H]2CC[C@@H]1C2	100682386	USAXCUHSDRCEKI-LNFKQOIKSA-N	271.382	1.654	30	1	CDEF	
CC(C)(C)c1cc(Cl)c(O)c(/C=N/N=C(N)N)c1	27864547	NMDJIDNFLSDVPX-OMCISZLKSA-N	268.748	1.950	30	1	CDEF	
C=CCCCCC/C=C\[C@@H](O)C#CC#C[C@H](O)[C@H](C)O	66262192	BEZRAMBFCSSHHE-PBHPRKEXSA-N	276.376	1.789	30	1	CDEF	biogenic,in-vitro
CC(=O)O[C@@H]1CC[C@]23O[C@@H]2[C@H](O)C[C@H](C)[C@]3(C)[C@H]1C(C)=O	2356465149	IJMDAZTWDAUKCA-BZRGLIEHSA-N	296.363	1.462	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C(=O)O)=CC[C@H](O)C(C)=CC[C@H]12	2356765116	RLYPFTOVTBTNEB-FRRDWIJNSA-N	278.304	1.586	30	1	CDEF	
CN(C)CCCn1c(=O)c(C#N)cc2ccccc21	95587593	VMCSKXCNFOKBCL-UHFFFAOYSA-N	255.321	1.825	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnc(=O)n(C)c1	587912827	PJOSWQADKHWQRV-UHFFFAOYSA-N	274.707	1.842	30	1	CDEF	
COC(=O)/C(C#Cc1cc(Cl)ccc1OC)=C\C(=O)O	587898688	KWAIGMKVKKSWCJ-NTMALXAHSA-N	294.690	1.884	30	1	CDEF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1	587234157	CNCJYSHJRRVTTE-WDSKDSINSA-N	275.699	1.332	30	1	CDEF	
CC(=O)OC1=CC(=O)c2cccc(OC(C)=O)c2C1=O	13335509	WWECCGGTNPBYAX-UHFFFAOYSA-N	274.228	1.438	30	1	CDEF	
C[C@]12CCC(=O)[C@@](C)(C=O)[C@@H]1CC[C@@H]1OC(=O)C[C@@H]12	17193131	HCWZQNNOOOZJLI-LNNJMGJISA-N	264.321	1.903	30	1	CDEF	
CCOC(=O)c1c(C)[nH]c(=O)c(C#N)c1-c1ccncc1	103278252	QMQSHGXPLDGPSC-UHFFFAOYSA-N	283.287	1.794	30	1	CDEF	
C[C@@H](S)C(=O)N1c2ccccc2C[C@H]1C(=O)O	27320352	IDZOPVMUGVSSDZ-XCBNKYQSSA-N	251.307	1.347	30	1	CDEF	
CC(=O)O[C@@H]1CC(=O)C=C2[C@](C)(O)CCC[C@]21C	2356562568	WSHZSFQZXOPQES-MGPQQGTHSA-N	252.310	1.759	30	1	CDEF	
CC(C)C[C@H](NC[C@@H](S)[C@@H](N)CC(C)C)C(N)=O	26276491	HPJMFOLAHUHQTQ-SDDRHHMPSA-N	275.462	1.148	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@]2(C)O[C@@H]2C[C@H]1O	34239703	KSSFMQIBDVMDIX-YIUUFHNOSA-N	266.337	1.503	30	1	CDEF	
Cc1cccc(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1	40873862	LCDDZPSBZPALML-UHFFFAOYSA-N	257.297	1.107	30	1	CDEF	
COc1ccc2c(c1)CCC1=C2C(=O)C=C(O)C1=O	85610575	GGOZUZKQRQUCEW-UHFFFAOYSA-N	256.257	1.989	30	1	CDEF	
CCc1ccc(-c2[nH]c3nc(N)[nH]c(=O)c3c2C#N)cc1	45253602	PAYQGGFGXZXZHC-UHFFFAOYSA-N	279.303	1.934	30	1	CDEF	
C=C1[C@H]2[C@H]3[C@@H](C[C@H]1O)[C@]2(C)CCCC3(CO)CO	238741297	UIVYGFGLIYBAEN-RGDJUOJXSA-N	252.354	1.331	30	1	CDEF	
C=C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccco1	2356298536	JWUROQDDJCRCGY-AVGNSLFASA-N	260.337	1.906	30	1	CDEF	
C=C1C(=O)OC[C@@H]1[C@H](O)C=C(C)CC(=O)C=C(C)C	2356457159	FQUMNEMBNIZUPZ-UONOGXRCSA-N	264.321	1.948	30	1	CDEF	
C#Cc1cccc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](O3)[C@H]2C(=O)O)c1	28863926	VHAQAUBUHICMFQ-REWJHTLYSA-N	285.299	1.485	30	1	CDEF	
CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(CO1)[C@H]2CO	2356595047	QNETVHSPKRWWRI-ZZVJUGKHSA-N	254.370	1.961	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC[C@]3(C)O[C@]231	2356613540	PDANCDQNWPMOTE-TUVCEOMCSA-N	266.337	1.647	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12	238743456	YGMIBVIKXJJQQJ-MDJAENNKSA-N	262.305	1.246	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(CO1)[C@@H]1CC[C@@]3(CO3)[C@H]21	5851980	ILBWNMZWIIFLQI-FIPALRBNSA-N	262.305	1.442	30	1	CDEF	
COC(C[C@H]1O[C@H]1[C@H](O)COCc1ccccc1)OC	13879072	IKXIJQLLZLAPIQ-NFAWXSAZSA-N	282.336	1.341	30	3	CDEF	
O=C(/C=C(\O)c1c[nH]c2ccc(F)cc12)c1nn[nH]n1	100868731	NYFOCYFEUWCZKS-WMZJFQQLSA-N	273.227	1.602	30	1	CDEF	
C[C@@H]1[C@H](O)C=C(Cl)C2=CC(=O)[C@]3(C[C@]21C)O[C@]3(C)CO	2356578561	WERSVGPUGLNWBF-KJZQZVKHSA-N	298.766	1.545	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC/C(CO)=C\CC[C@@]1(C)O[C@@H]21	28536652	BAURYGOYSLZFPX-OOCKOLEWSA-N	264.321	1.734	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)[C@@H](O)C[C@H]12	238740199	QKQGXZIVYKJKBQ-SEAOSHTHSA-N	264.321	1.494	30	1	CDEF	
C=C1CC[C@@H]2[C@@H](/C=C(/C)[C@@H](O)CC1=O)OC(=O)[C@H]2C	238766156	IQADXBOTLZRBFL-GYDUECKOSA-N	264.321	1.781	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(COC=CC1=O)[C@@H](C2)C3=O	587455157	JYPSOJNARRNSLV-BONVTDFDSA-N	272.256	1.294	30	1	CDEF	
COC(=O)C[C@H]1C(=O)C=CN(Cc2ccc(C)cc2)C1=O	957728369	OEOWOPGRJUWXKV-ZDUSSCGKSA-N	287.315	1.599	30	1	CDEF	
C=CCN[C@@](C)(COC(C)=O)P(=O)(OC)OC	1857581241	JJGRDFLXFILFIQ-SNVBAGLBSA-N	265.246	1.527	30	1	CDEF	
COc1ccccc1/C=N\N=C(/N)c1ccccn1	5960955	SELWMUSSOZDBSJ-YVLHZVERSA-N	254.293	1.830	30	3	CDEF	
CC(C)CCNC(=O)C/N=C/[C@@H]1C(=O)Nc2ccccc21	169724603	BBYVAMIIKDOROI-YRUBURHZSA-N	287.363	1.955	30	1	CDEF	
C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)[C@](C)(O)[C@@H]2C1	2356369071	PSHNMGVOBQLADD-PMXAPFLYSA-N	254.370	1.862	30	1	CDEF	
O=C(CC12C[C@H]3C[C@H](C1)CC(C(=O)O)(C3)C2)NO	101666213	HQVXYQKYHGVBAW-ACXUVZMJSA-N	253.298	1.553	30	1	CDEF	
O=C1C2=C(OCCOCCO2)C(=O)c2ccccc21	29123740	VUGRKEBOKBIZJX-UHFFFAOYSA-N	260.245	1.341	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@@H](O)C(=C)[C@@]2(O)C1	2356592967	RWRPPUAVXVJQRF-XOUADPBQSA-N	280.364	1.964	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cccnc2=O)[C@@H]1O	27553221	JUTCMHUWFKIKHD-KGLIPLIRSA-N	297.314	1.236	30	1	CDEF	
CC(C(=O)O)=C1C(=O)C[C@]23O[C@@H]2CC[C@H](C)[C@@]3(C)[C@@H]1O	2356649762	YLSDOVQJJLALFS-MQVZDXMASA-N	280.320	1.295	30	1	CDEF	
Cc1cc(C)nc(/N=C(\N)NCCc2ccccn2)n1	28387631	MXXQYRLAKWTXSE-UHFFFAOYSA-N	270.340	1.267	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@@H](O)[C@H](O)[C@@H]12	40835308	NNLKMZXSOLUXBB-MUYDPMTQSA-N	264.321	1.492	30	1	CDEF	
O=C(NCc1ccccc1)N[C@H](C(=O)NO)c1ccccc1	95564044	YEISWMLQPRJWOS-AWEZNQCLSA-N	299.330	1.733	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@@H]3O[C@]3(C)[C@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12	238787082	FRZROEXQZHRNOE-WVIVUGLPSA-N	266.337	1.503	30	1	CDEF	
COC1=CC(=O)[C@@H]2C=Cc3cc(OC)cc(O)c3[C@H]2C1=O	238733705	YZRDRHDKXCBEEY-BONVTDFDSA-N	286.283	1.810	30	1	CDEF	
CCOC(=O)[C@H](C#N)C(=N)[C@@H]1C(=O)O[C@@H]2CCCC[C@@H]21	618011845	NSIFGZRFYPOALF-LNFKQOIKSA-N	278.308	1.441	30	1	CDEF	
C[C@H](NC1=CC(=O)C=C(C(C)(C)C)C1=O)C(=O)O	473150931	NNPBCETVNRJETO-ZETCQYMHSA-N	251.282	1.057	30	1	CDEF	
N#Cc1cc(-c2nc3ccnc(O)c3[nH]2)ccc1N	587250132	UIDHKPOPWZEWRV-UHFFFAOYSA-N	251.249	1.784	30	1	CDEF	
[N-]=[N+]=Nc1cncc(Cn2cc[nH]/c2=N\[N+](=O)[O-])c1	13474379	QMZUWLNQEVJGKX-UHFFFAOYSA-N	260.217	1.294	30	1	CDEF	
COc1ccc([C@H]2[C@H](C#N)[C@@H](C#N)N3CCCN23)cc1	19172056	KRVXHTQCDABARS-KFWWJZLASA-N	268.320	1.705	30	1	CDEF	
C=CCN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-]	103208472	UTLLAKRFUUIPJO-NTCAYCPXSA-N	295.730	1.586	30	1	CDEF	
C=CCNC(=O)C(C)(C)N(CC=C)C(=O)c1cccnc1	28953369	NNUGSXQHVQXYDL-UHFFFAOYSA-N	287.363	1.791	30	1	CDEF	
C=CCOc1cccc([C@@]2(O)NC(=O)c3cnccc32)c1	64264695	BCDKKPMBBFVXGM-INIZCTEOSA-N	282.299	1.583	30	1	CDEF	
CC=CC=CC=CC(=O)C1=C(O)[C@H](CC(=O)O)NC1=O	2356439008	BUDHPTJZOCEOIQ-VIFPVBQESA-N	277.276	1.029	30	1	CDEF	
C=C1CC[C@@H]2[C@H](C=C(C)[C@@H](O)CC1=O)OC(=O)[C@@H]2C	2356530224	IQADXBOTLZRBFL-XWUBHJNHSA-N	264.321	1.781	30	1	CDEF	
CN1[C@H]2CC(OC(=O)c3c[nH]c4ccccc34)C[C@@H]1[C@@H]1O[C@@H]12	31417014	NVYPANNIKFKQTB-LECBKJRHSA-N	298.342	1.937	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1C[C@@H](O)/C(C)=C/CC[C@@]1(C)O[C@H]21	31861923	RZUCCKARTVHQBW-GGLPOPBBSA-N	264.321	1.733	30	1	CDEF	
C=C1C[C@@H](NCCCCCCCC)[C@@H](O)[C@@H](O)[C@H]1O	44005374	QRDFEMRIALCKEO-BARDWOONSA-N	271.401	1.348	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccccc1O	195519577	DVBPISNRZKMZLM-SOFGYWHQSA-N	280.088	1.506	30	1	CDEF	
CC#CC#C/C=C1/C=C[C@@]2(CC[C@@H](OC(C)=O)CO2)O1	238748184	MAHUDAPJBQCAMM-QAIKFOBFSA-N	272.300	1.922	30	1	CDEF	
C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)[C@H](O)[C@H](O)C[C@@H]2C	1857581756	OCZNKZTZGZPZCU-MHCWDXNASA-N	250.338	1.846	30	1	CDEF	
O=C(C[C@H](O)c1ccc(Cl)cc1Cl)NO	1857596880	ICXJMRZQQYLVJY-QMMMGPOBSA-N	250.081	1.922	30	1	CDEF	
C[C@@H](CS)C(=O)N1C(=O)[C@H]2CCCC[C@@H]2[C@@H]1C(=O)O	169351549	SZZIPICGSZDZRE-AATLWQCWSA-N	285.365	1.181	30	1	CDEF	
N#Cc1ccc(NC(=O)N2CC[C@@H]3CN(C#N)C[C@@H]32)c(F)c1	1857618351	QLSFKZAGQZHUKY-RISCZKNCSA-N	299.309	1.716	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@H](C)C[C@@H](O)[C@@H]12	35455164	VNVJJYZZBJKJFF-JWLDIGEISA-N	262.305	1.390	30	1	CDEF	
N#Cc1nc(-c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)oc1N	1636847	JZKUHPIUQMZFOF-UHFFFAOYSA-N	275.180	1.612	30	1	CDEF	
CCC(=O)O/N=C1/CC2(CCN(C)CC2)O[C@@H]1C	3920717	ZLSPWSRXUJYNKO-RLZNRLDCSA-N	254.330	1.569	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@H](O)C[C@@H](O)C(=C)CC[C@@H]12	103585619	KQCHEWVHXSAJIA-JQGDJWNNSA-N	264.321	1.492	30	1	CDEF	biogenic,in-vitro
COc1ccc(/C=N/NC(=N)NO)c(Cl)c1OC	26835830	YDSGGZZKDUDBMD-WLRTZDKTSA-N	272.692	1.194	30	1	CDEF	
CC1=NN=C(N)/C1=N/Nc1ccc(Br)cc1	103991265	OUJBSCCCTAJSSZ-UHFFFAOYSA-N	280.129	1.964	30	3	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]34O[C@@H]3C[C@](C)(O)[C@H]4C[C@@H]12	2356484976	OEGMFAFEWSCTOU-HIFNMGDJSA-N	264.321	1.423	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(O)[C@H](OC)CC[C@H](C)[C@]3(C)C[C@]12O	2356678365	BWYFZWWPWDWCAY-KRMNJGELSA-N	296.363	1.175	30	1	CDEF	
C=C1C(=O)N[C@@]2(O)C[C@@H]3CC(C)(C)[C@@H](O)[C@@H]3[C@@]1(C)C2	2356722909	SURDHOSJKFGQIJ-NCSKVMEWSA-N	265.353	1.184	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)CCC(=O)[C@@]3(C)C[C@H]12	64403867	JPWMRQZYTCWJHW-SAPLOEGBSA-N	264.321	1.614	30	1	CDEF	biogenic
CCCCCCCCOC(=O)CC(=O)N[C@H]1CCOC1=O	71316776	OUPJHEGNJCZDNG-LBPRGKRZSA-N	299.367	1.712	30	1	CDEF	
COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@@]4(CC2)N(C)CC[C@]314	195516782	WUEBBEBFAHKHAP-KURKYZTESA-N	297.354	1.853	30	1	CDEF	
C[C@@H]1[C@]2(CC=O)O[C@@H](OC2=O)[C@@]2(C)[C@H](C)[C@@H](O)C[C@@]12C	238733709	YZAVUVDOBXZQNS-JLPLLFGXSA-N	282.336	1.277	30	1	CDEF	
C#CCCN1C(=O)[C@@]2(CC(=C)C(=O)O2)c2ccccc21	653912839	DPFXIJMQOAAOSR-MRXNPFEDSA-N	267.284	1.755	30	1	CDEF	
C#Cc1cccc(-c2nc3c(O)nc(S)nc3[nH]2)c1	586879946	LOKUYZBXMFAJRM-UHFFFAOYSA-N	268.301	1.996	30	1	CDEF	
C#Cc1cccc(-c2nc3c(O)nc(O)nc3[nH]2)c1	586881804	ZLGVMMDGRSLBHL-UHFFFAOYSA-N	252.233	1.412	30	1	CDEF	
O=C1C=C[C@@]2(NCCc3ccc(O)cc32)c2cccnc21	963339663	ACAUQJNRAPWJEC-QGZVFWFLSA-N	278.311	1.929	30	1	CDEF	
C#CCNC(=O)c1cn2c(n1)sc1cc(OC)ccc12	1772648648	JJDWBYGJQJWCRY-UHFFFAOYSA-N	285.328	1.921	30	1	CDEF	
O=C(Cc1ccc2c(c1)C(=O)c1ccccc1CO2)NO	13745500	NXFKXNLVJZHGQT-UHFFFAOYSA-N	283.283	1.858	30	1	CDEF	
N#CCC(=O)N1CC[C@@]12CCN(c1ncnc3[nH]ccc13)C2	169698962	LXGHRYUICAKWBN-OAHLLOKOSA-N	296.334	1.053	30	1	CDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)/C=C(/C)CC[C@H]1O	6361199	KNEQPJSDSYNUHP-DOFSFDIZSA-N	264.321	1.492	30	1	CDEF	in-man
Nc1nonc1C(=N[C@@H]1c2ccccc2C1(F)F)NO	1857534281	RXMMUKASYQFBEL-MRVPVSSYSA-N	281.222	1.224	30	1	CDEF	
O=C1C=C/C(=N\Nc2cccc([N+](=O)[O-])c2)C(O)=C1	104023787	NZCGTOMTLCDZHA-SDNWHVSQSA-N	259.221	1.944	30	3	CDEF	
CC1=C/C(=C2/C=C(C(=O)Nc3cccnc3)NN2)C(=O)C=C1	103917946	QNHOVMAFLWKKMY-OUKQBFOZSA-N	294.314	1.351	30	3	CDEF	
C=C1C(=O)OC[C@H]1[C@H](O)C=C(C)CC(=O)C=C(C)C	2356457160	FQUMNEMBNIZUPZ-ZIAGYGMSSA-N	264.321	1.948	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3[C@H]3C[C@@H](CC[C@@H]12)C(=O)O3	2356474618	YOFBLNIXKZVLJD-LWQZVAMWSA-N	280.320	1.437	30	1	CDEF	
C=C(C)[C@@H](O)COc1cc2oc(=O)ccc2cc1O	2356635712	HVLKZHRPBJQROY-NSHDSACASA-N	262.261	1.814	30	1	CDEF	
C=C1C(=O)O[C@]23CC(C)(C)[C@H]4O[C@]42[C@H](C)CC[C@]13O	85602972	VLJBPLOIFLPLAP-AUCBNHOYSA-N	264.321	1.567	30	1	CDEF	
C=C1CC[C@H]2[C@](C)(CCC[C@@]2(CO)C(=O)O)[C@H]1CO	238748282	LKCQHQKSADOYLF-VIRABCJISA-N	268.353	1.815	30	1	CDEF	
O=C1C2=Cc3ccccc3O[C@@]2(O)Oc2cc(O)cc(O)c21	5822850	MGOCWVNUDPYIGE-MRXNPFEDSA-N	298.250	1.795	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)/C=C(\C)CC[C@H]1O	169640933	AMBNTPYCDHUUJH-WBRQSHHLSA-N	266.337	1.572	30	1	CDEF	
CCCCNC(=S)N/N=C/c1cccc(C(=O)O)c1	28705946	HRBYESCPOBKLAC-OQLLNIDSSA-N	279.365	1.983	30	1	CDEF	
COc1ccc2ccc(=O)oc2c1[C@@H]1O[C@H](O)[C@@]2(C)O[C@H]12	104362164	VUIRVFUCVWAGFV-XGUBFFRZSA-N	290.271	1.349	30	1	CDEF	endogenous,in-man
N#C[C@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)Cc1c[nH]c2ccccc12	26579045	JCRCTLVTPHWAJU-ILHHOCCXSA-N	294.358	1.551	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)CC[C@]3(CO)CC[C@@H]12	2356570318	DLHNHFIJGPTSHL-XEGUGMAKSA-N	262.305	1.536	30	1	CDEF	
C[C@@H]1C(=O)C=C2[C@]3(O)CC(C)(C)C[C@@H]3[C@@H](O)[C@]21C	2356848730	PHZRVCXTBKNJFU-HGAXRDDSSA-N	250.338	1.680	30	1	CDEF	
C[C@H]1C(=O)C=C2C[C@@]3(O)CC(C)(C)[C@H](O)[C@H]3[C@@]21C	137400961	SWEMDFMQXLKKFA-CARMDJQYSA-N	250.338	1.680	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@](C)(O)[C@@H]21	198242296	NGPDZEACIWDCKX-OUIVKLNBSA-N	264.321	1.470	30	1	CDEF	
COc1ccc(/C=N/n2cnc3[nH]ncc3c2=O)cc1OC	96911047	OCMIVBYLDPDZIH-UBKPWBPPSA-N	299.290	1.019	30	1	CDEF	
N#Cc1cc2nc(Cc3cccnc3N)[nH]c2cc1C#N	587254325	RFKFSISJIRANGJ-UHFFFAOYSA-N	274.287	1.874	30	1	CDEF	
Cn1cc(C(=O)c2ccccc2)cc1CC(=O)NO	13559536	ZCYQIKNHENWQEO-UHFFFAOYSA-N	258.277	1.304	30	1	CDEF	
CCCCCCCCCN[C@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	169335302	GBIFJVNCSQWCOB-AALSBFMBSA-N	287.444	1.818	30	1	CDEF	
Cc1ccnc(-n2[nH]cc(-c3cncc(C#N)c3)c2=O)c1	168052663	JAGAZUUNNHQHFU-UHFFFAOYSA-N	277.287	1.803	30	1	CDEF	
CC(C)NC(=O)[C@]1(C#N)CC(=O)N(C)[C@@H]1c1ccccc1	203469985	YPLWHHBVQGWOKF-ZBFHGGJFSA-N	285.347	1.624	30	3	CDEF	
O=S(=O)(CC#CCO)c1cccc2ccccc12	1617617	COQSDSWAVZMQJY-UHFFFAOYSA-N	260.314	1.609	30	1	CDEF	
CC1=C[C@@H]2O[C@@H]3C[C@@H](O)[C@](C)([C@@]2(C)[C@@H](O)C1)[C@@]31CO1	100257481	HSKDIWXLQLBLPQ-MXTYMHHPSA-N	266.337	1.011	30	1	CDEF	endogenous,in-man
COC(=O)NC1=N[C@@H]2C=C(C(=O)c3ccccc3)C=C[C@H]2N1	29318295	JDAQAJZGRORFPQ-CHWSQXEVSA-N	297.314	1.418	30	1	CDEF	
CC1(C)C[C@@H]2C(=O)C(CO)=C3C[C@H](O)[C@]3(C)[C@@H]2C1	2356495701	BIZNZTIDYPAEDE-GCWKKWNKSA-N	250.338	1.681	30	1	CDEF	
C=C[C@H](C)[C@H](O)[C@H](C)C(=O)C(C)(C)[C@H](O)CC(=O)O	2356705119	WBUJALCHSNKAMZ-GUDRVLHUSA-N	272.341	1.236	30	1	CDEF	
CC#CC#CC#CC=CC(=O)NCCc1ccccc1	2356717613	CIPVBKJMKXKOFD-UHFFFAOYSA-N	261.324	1.932	30	1	CDEF	
COC1=C(C(C)=O)C(=O)O[C@]1(C)C=CC=C[C@@H](C)O	2356740817	MHFSYGXKTKAWDK-YMTOWFKASA-N	266.293	1.285	30	1	CDEF	
C[C@@H](N=C(N)N)c1cccc(I)c1	29325774	PCUBKERSZPOFCJ-ZCFIWIBFSA-N	289.120	1.626	30	1	CDEF	
CC1=CC(=O)[C@@H](O)[C@@]2(C)CC[C@H]3[C@@H](C)C(=O)O[C@H]3[C@H]12	34572086	RLRNZLILBMQDPN-MPAMCKECSA-N	264.321	1.470	30	1	CDEF	
CC(C)C[C@H](NC(=O)OCCc1ccccc1)C(=O)NO	84725559	YTHQPOZFDPNERG-ZDUSSCGKSA-N	294.351	1.875	30	1	CDEF	
CC(C)C[C@H](NC(=O)C1CCCC1)C(=O)NCC#N	82065243	MUVDGTZCFPXTQX-LBPRGKRZSA-N	265.357	1.347	30	1	CDEF	
C=C[C@]1(CO)C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@H]1C(=C)C	238733814	CVSUQAVSBQBOMA-XLFUENPSSA-N	264.321	1.206	30	1	CDEF	
CS(=O)(=O)c1ccc2[nH]c([C@@H]3CCOC3)c(C#N)c2c1	587650876	WIQOBBCBVCSFDO-SECBINFHSA-N	290.344	1.947	30	1	CDEF	
CC1=CCC[C@]23O[C@H]2[C@H](OC3=O)C(C)(C)C=CC1=O	1857627799	PHGDRLBLWWPNPK-HUBLWGQQSA-N	262.305	1.941	30	1	CDEF	
N#C[C@H]1[C@@H](O)[C@H](O)c2ccccc2N1C(=O)c1ccccc1	12726459	MLECIHPSKWCZFV-ARFHVFGLSA-N	294.310	1.633	30	3	CDEF	
CNC(=O)C[n+]1c(N)n(Cc2ccccc2)c2ccccc21	13560575	JVJKSPWKOLZRIN-UHFFFAOYSA-O	295.366	1.305	30	1	CDEF	
O=C(NO)c1cc(NCc2cc(O)ccc2O)ccc1O	13735399	CVLIKWREJQZPKH-UHFFFAOYSA-N	290.275	1.535	30	1	CDEF	
O=[N+]([O-])c1cccc(C#CCO/N=C2\CN3CC[C@H]2C3)c1	13780116	CWNABBKUCKBPHJ-ZGTROFRASA-N	285.303	1.654	30	1	CDEF	
CC1=C2C[C@H](C(O)(CO)CO)CC[C@@]2(C)CCC1=O	14805908	WYTBKFXLHDEVKL-RISCZKNCSA-N	268.353	1.188	30	1	CDEF	biogenic,in-vitro
C[C@@H]1CN1C1=C(Cl)C(=O)C(N2C[C@H]2C)=C(Cl)C1=O	58640335	OKDXDGSMWHKQBD-ASAXXCLWSA-N	287.146	1.447	30	1	CDEF	
CC=CC=C[C@@H]1CC2=CC(=O)[C@](C)(O)[C@@H](O)C2=CO1	2356822204	FTBCHLDHGULHKT-UGFHNGPFSA-N	262.305	1.413	30	1	CDEF	
C[C@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	84723333	ZEZCJMLXWZCSJD-XCODYQFDSA-N	299.290	1.547	30	1	CDEF	
C[C@H]1CC[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2C(CO)=CC(=O)[C@@H]12	238763025	CELTXMYQSVBGOH-AAFKDJCQSA-N	264.321	1.328	30	1	CDEF	
CC1=CC(=O)[C@@H](O)[C@@]2(C)CC[C@H](C(C)(C)O)C[C@]12O	238777855	NYNFUJAJEKSDTJ-BTQDYEIMSA-N	268.353	1.185	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)CC(C)=C1C(=O)C=C(C)[C@H]12	257474417	LLUKLZVIROBDGI-RUZUBIRVSA-N	260.289	1.311	30	1	CDEF	
Cc1ncc([N+](=O)[O-])n1Cc1nc2ccc(C#N)cc2[nH]1	587272717	ACEPONZUWDFCFX-UHFFFAOYSA-N	282.263	1.896	30	1	CDEF	
C=CCO[C@]1(CC=C)C(=O)C(=O)O[C@H]1[C@@H]1COC(C)(C)O1	5539018	NDVPZBSZQZALOE-ITDIGPHOSA-N	296.319	1.150	30	1	CDEF	
C[C@H]1O[C@H](CCO)CC2=C1C(=O)c1c(O)cccc1C2=O	14612156	PMXDIJXJSJYPBK-RKDXNWHRSA-N	288.299	1.628	30	1	CDEF	
N#CCNC(=O)C1(NC(=O)C2CCCC2)CCCCC1	169329184	XQJVNASGBRYKIV-UHFFFAOYSA-N	277.368	1.635	30	1	CDEF	
C[C@@H]1CCCC[C@H](O)[C@H]2C[C@@H](O1)C1=C(O2)[C@H](O)CCC1=O	2356432900	PIEPQYGMNJGUKR-BJKGOZRQSA-N	296.363	1.462	30	1	CDEF	
CC(=CCC(=O)O)CC[C@]12O[C@H]1[C@H](O)C(C)=CC2=O	2356719303	ULDXJEZSBHJNBZ-HZSPNIEDSA-N	266.293	1.215	30	1	CDEF	
C=C1C(=O)OC[C@@H]1C=C[C@](C)(O)C[C@H]1C[C@@H](C)C(=O)O1	2356788148	WITNPNOFHCSJHE-FQMFCJFBSA-N	280.320	1.365	30	1	CDEF	
CC#CC#C/C=C1\O[C@]2(CC[C@H](OC(C)=O)CO2)[C@@H]2O[C@H]12	31905386	ZDCLDOZKWHHBMR-BLLNWVATSA-N	288.299	1.133	30	1	CDEF	
C=C1[C@@H](O)C[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@H]2[C@H](C)[C@@H](O)C[C@@H]12	238752570	FZHVZHPJLXWJIZ-LHXCOBNGSA-N	266.337	1.118	30	1	CDEF	
N#Cc1ncc(-c2nc3cnc(Cl)[nH]c-3n2)s1	587021166	KDTQMUAFNCQFTF-UHFFFAOYSA-N	262.685	1.953	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)/C=C\[C@H]3O[C@]3(C)CC(=O)[C@@H]12	1772655442	JVVVDINZOVVWHK-NDNBHMEKSA-N	260.289	1.717	30	1	CDEF	
C/N=C1/N/C(=C/c2c[nH]c3ccccc23)C(=O)N1C	13371032	JYSZFLKTAHSXMS-KPKJPENVSA-N	254.293	1.556	30	1	CDEF	
CC(=O)N(O)CC[C@@H](c1ccccc1)P(=O)(O)O	13644143	DTLBAEVDNCUSMB-NSHDSACASA-N	273.225	1.533	30	1	CDEF	
CCCCC/C=C/C1=C(CO)C(=O)C[C@H](O)[C@@H]1O	169352308	STNLGQLIXQWBJR-HYLRALAJSA-N	254.326	1.106	30	1	CDEF	
CC(=O)N1/C(=N/C#N)N[C@@]2(C)C[C@H]1c1ccccc1O2	103174817	HZQAOWCJJCVCHZ-SMDDNHRTSA-N	270.292	1.515	30	1	CDEF	
C=C[C@@H]1CC(C)(C)[C@H](O)C1=C(CO)[C@H]1COC(=O)C1	2356473455	GJTQTWXAJMBHSP-GPCCPHFNSA-N	266.337	1.431	30	1	CDEF	
CC1(C)CC(=O)C2=C(C1)C(=O)[C@@H]1CO[C@H]3OC(=O)C[C@@]231	2356757001	KUZQNRUYIPMTLI-MIUALZABSA-N	276.288	1.161	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccc(O)c(O)c1	195523578	FMBUHRNKZNWGCV-GORDUTHDSA-N	296.087	1.212	30	1	CDEF	
CC#CC#C/C=C1\O[C@@]2(CC[C@H](OC(C)=O)CO2)[C@H]2O[C@@H]12	238768150	ZDCLDOZKWHHBMR-MSCSXZHGSA-N	288.299	1.133	30	1	CDEF	
CC#Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587953247	GPEZGSGZLRHOFR-UHFFFAOYSA-N	263.322	1.185	30	1	CDEF	
Fc1ccccc1C#CCO/N=C1\CN2CC[C@H]1C2	13780106	OESVJCHGVUTKBW-SXXBIRCQSA-N	258.296	1.885	30	1	CDEF	
COC(=O)[C@@H]1CCCCC[C@H]2C(CO)=C(C)C(=O)[C@H]12	17221223	RDIWGZIGEVJSHX-LOWVWBTDSA-N	266.337	1.864	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)C=C[C@H]3O[C@]3(C)C[C@@H](O)[C@@H]12	1857536016	XTYQOHXCXBVUDL-WPLOAARJSA-N	262.305	1.509	30	1	CDEF	
CC1=CC(=O)C[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@H]3C[C@@]12O	2356385764	ZEJMFSMFHZMJCC-USTATANYSA-N	264.321	1.614	30	1	CDEF	
C#CCNc1nc(C)nc2c1nnn2Cc1ccccc1F	4985397	ULFGVMXZKMCIBM-UHFFFAOYSA-N	296.309	1.762	30	3	CDEF	
C[C@@H]1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O	100758270	QHGPBYKVKOCWQA-QROSGCPLSA-N	295.316	1.314	30	1	CDEF	
CC(=O)NCC(/C=C1\CCCC[C@@H]1[N+](=O)[O-])=N\O	27215536	MWCXEXZNXVAEJM-XUKSPVKDSA-N	255.274	1.098	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](O)[C@H]12	2356567511	WTCGFIKYXVUXSH-RQJABVFESA-N	264.321	1.492	30	1	CDEF	
COc1cccc2c1C(=O)C([C@H](C)O)=C(CC(C)=O)C2=O	2356646829	QBHNGFXJGYIVTI-VIFPVBQESA-N	288.299	1.731	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@]34C[C@@H](O[C@@H]4O)[C@H]12	2356688852	OURDJVKQQOPENX-FYPHCDFOSA-N	278.304	1.069	30	1	CDEF	
C=C(C)[C@@H]1O[C@@H]2C(=O)c3ccccc3C(=O)[C@H]2[C@H]1O	2356697860	UJFPBIAXTXQMNB-PUPMMZHASA-N	258.273	1.386	30	1	CDEF	
COC1=C(C(C)=O)C(=O)O[C@@]1(C)C=CC=C[C@@H](C)O	2356740815	MHFSYGXKTKAWDK-OTYXRUKQSA-N	266.293	1.285	30	1	CDEF	
Cc1cc(C)n(N2C(=O)c3ccccc3C2=O)c(=O)c1C#N	72118362	YDSBJDXTSCPTLV-UHFFFAOYSA-N	293.282	1.269	30	1	CDEF	
C[C@]1([C@@H](OC(=O)c2cccc3ccccc23)C(N)=O)CO1	222842583	WFELRYQTJNDKES-XJKSGUPXSA-N	285.299	1.639	30	1	CDEF	
Cc1ccc([C@H](CCC(=O)NO)P(=O)(O)O)cc1	299837852	SCBADMOVHOXNEN-JTQLQIEISA-N	273.225	1.499	30	1	CDEF	
C=CC[C@@](C)(N)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	587257490	BRHQHKAUBSKMLK-CQSZACIVSA-N	272.308	1.644	30	1	CDEF	
CC(=O)/C=C/C(=O)OCCNC(=O)OC(C)(C)C	1857597141	DUCJSYAICRJYKY-AATRIKPKSA-N	257.286	1.200	30	1	CDEF	
CS/C(N)=N/N/C=C1\C(=O)C=Cc2ccccc21	13124984	ZUQKQYZFIJEMIH-FLIBITNWSA-N	259.334	1.806	30	3	CDEF	
N#Cc1cccc(-c2ccccc2C[S@@](=O)CC(N)=O)c1	35856753	WMWQIFOKHQBCTA-NRFANRHFSA-N	298.367	1.959	30	1	CDEF	
COC1=CC(=O)OC1=C(C)C[C@]1(C)OC=C(C)C1=O	2356325579	YPBGTCAQZMUIQD-AWEZNQCLSA-N	264.277	1.999	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C=C(C)CCC1=O	2356380917	VHFDUPDINCLGLT-HZSPNIEDSA-N	262.305	1.701	30	1	CDEF	
C[C@@H]1C[C@H](O)[C@H](O)C2=CC(=O)[C@@H]3[C@H](C3(C)C)[C@@]21C	2356578166	HKFZVDBAWWVCLV-WQJRCMJESA-N	250.338	1.536	30	1	CDEF	
COC[C@@H]1C(=O)O[C@@H]2C[C@H](C)C3=C(C)C(=O)C[C@@H]3[C@@H](O)[C@H]21	2356648462	BTQVKYAQRLHKAN-BGBNEEBXSA-N	294.347	1.097	30	1	CDEF	
CC(C)[C@H]1[C@@H]2C(=O)O[C@@H]1C[C@]1(C)[C@@H]2[C@@H]2O[C@H]2[C@]12CO2	2356868591	XDNCUJZDDZETRU-WESFDGTASA-N	264.321	1.376	30	1	CDEF	
COc1ccc(Cn2cc(C3(O)C=CC(=O)C=C3)nn2)cc1	82156919	JXAAJXICNOZVQN-UHFFFAOYSA-N	297.314	1.218	30	1	CDEF	
C=C1C=C(C(=O)O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@H]12	145303979	BXYXWVCTYIQPAI-DGCLKSJQSA-N	276.244	1.325	30	1	CDEF	
C=C[C@]1(C)COC(=O)[C@H]1[C@H](O)CC(=O)c1ccccc1	147309085	QYHHAERFJUPFDQ-IIAWOOMASA-N	274.316	1.986	30	1	CDEF	
Nc1nc(N)c(/C=N/O)c(OCC2CCCCC2)n1	13487067	OZUCILPFVLGPOB-GIDUJCDVSA-N	265.317	1.408	30	1	CDEF	
C#CCN[C@H]1CCc2cccc(OC(=O)N(C)C)c21	13492271	HVCOWYUWVWKCLH-LBPRGKRZSA-N	258.321	1.957	30	1	CDEF	
C[C@@]12COS(=O)(=O)CC1=C(c1cccc(F)c1)C(=O)O2	169343910	BRMQGVQRIBSHFD-CYBMUJFWSA-N	298.291	1.255	30	1	CDEF	
C#CCN(C)CCc1cn(Cc2ccccc2)nn1	1857585429	NFKCWULPFIVTRK-UHFFFAOYSA-N	254.337	1.434	30	1	CDEF	
CC#C[C@](O)(C(=O)O[C@@H]1CCCN(C)C1)C1=CC=CCC1	1640717	OJQQONOUYPXIHS-NVXWUHKLSA-N	289.375	1.655	30	1	CDEF	
CCOC(=O)/N=C1\N[C@@H](c2ccc(F)cc2)CN1C	27709838	YVGGMIKHGDUMCZ-LLVKDONJSA-N	265.288	1.914	30	1	CDEF	
C[C@H](N/N=C(\S)N1CCCCC1)c1cccnn1	26975596	JFRRGCNHIWHGCB-JTQLQIEISA-N	265.386	1.814	30	1	CDEF	
NS(=O)(=O)c1ccc(C#Cc2ccncc2)cc1	29124037	WAURLAKEIUZSMJ-UHFFFAOYSA-N	258.302	1.129	30	1	CDEF	in-vivo
C[C@H](N=C(N)N)c1ccc(I)cc1	29326414	BXJMDUJDLYBHJF-LURJTMIESA-N	289.120	1.626	30	1	CDEF	
C[C@H](CS)C(=O)N1c2ccccc2CC[C@H]1C(=O)O	28261492	AFQRQONIFUVVEI-SKDRFNHKSA-N	279.361	1.985	30	1	CDEF	
COC(=O)N=C1N=c2ccc(C(=O)c3ccccc3)cc2=N1	2356875483	ZQPGSPCCPJGVLO-UHFFFAOYSA-N	293.282	1.293	30	1	CDEF	
COc1ccccc1CN1CC=C(CCC(=O)NO)C1=O	38328961	QZGWUDDYKCXKMW-UHFFFAOYSA-N	290.319	1.249	30	1	CDEF	
C=C(C)C[C@@H](C(=O)NCc1ccccc1)N1CCOCC1	32602492	RMHXNMCOTGHYFG-INIZCTEOSA-N	288.391	1.970	30	3	CDEF	
CC1=C2C(=O)C[C@H](C)[C@@H]2C[C@@]2(O)[C@H](C)C(=O)O[C@@H]2C1	138773817	VAFHCBUSDARPCD-ANQGSSQZSA-N	264.321	1.614	30	1	CDEF	
C=CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN	40394588	VXBRIAOTINONRK-FZMZJTMJSA-N	264.394	1.999	30	1	CDEF	
CC1(C)CC(=O)C2=C(O1)C1=C[C@@H](C(C)(C)O)O[C@H]1[C@@H](O)C2	49110923	JYXSZFDEOPSZCU-VHRBIJSZSA-N	294.347	1.238	30	1	CDEF	
COc1ccc2c(c1OC)CC/C2=N\NC(N)=S	40402111	LOHBEPYOFTVNEF-NTEUORMPSA-N	265.338	1.187	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@@]13OC(=O)C[C@@H]1[C@@]23C	254239066	XCWJSHURQAZVSN-DFVRWFNJSA-N	262.305	1.836	30	1	CDEF	
CCOc1nc(NC(=O)CN(CC)CC)cc(N)c1C#N	14960099	LMDNBAXAXDSOMC-UHFFFAOYSA-N	291.355	1.214	30	1	CDEF	
N#Cc1cc2cc3c(cc2nc1N1CCOCC1)OCO3	19292528	GKJZNZXLKAOJHW-UHFFFAOYSA-N	283.287	1.672	30	3	CDEF	
CO[C@H]1C2=C(OC(C)(C)[C@@H]1O)C(=O)c1ccccc1C2=O	29135580	HCCKKIVPDGYCSX-LSDHHAIUSA-N	288.299	1.504	30	1	CDEF	
N#CC1(C#N)CO[C@]23CCCC[C@H]2[C@]1(C#N)C(=N)O3	100484349	LRYUMHXJZJBSIH-BIMULSAOSA-N	256.265	1.454	30	1	CDEF	
Cc1noc(C)c1CN1C(=O)C(=O)c2cc(C#N)ccc21	28462784	AGHODQJTQBGFTA-UHFFFAOYSA-N	281.271	1.893	30	1	CDEF	
C=C1[C@H](OC)O[C@@H]2C(C)=CC[C@@H]3[C@H](C)CC(=O)[C@]1(O)[C@@H]23	2356644826	UXFPPZJZYMHBTF-XQFGPGNGSA-N	278.348	1.836	30	1	CDEF	
C=C[C@]1(C)CC[C@H](O)[C@](C)(CC[C@H](O)C(C)(C)O)O1	2356720127	QVKJPMMTEFECKB-VIRABCJISA-N	272.385	1.773	30	1	CDEF	
CC1=C2C[C@]34O[C@]3(C)C[C@@H]3N[C@]34[C@@H](C)C[C@H]2OC1=O	2356795424	LZWWEWXPJDKRIW-XINNHQISSA-N	261.321	1.300	30	1	CDEF	
C=CC(C)(C)c1cc(O)c([C@H](O)[C@@H](O)C(C)(C)O)cc1O	71297104	SLKADURYZNKIRG-UONOGXRCSA-N	296.363	1.727	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)CC[C@@H](O)[C@](C)(O)[C@@H]21	238750071	HTOITNHFWAHEHQ-RQVRSSQJSA-N	266.337	1.406	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC=C1C[C@](C)(CC[C@H]1O)[C@@H]2O	238776230	FCGLYZCSDMGPGQ-ARUSPNSKSA-N	264.321	1.326	30	1	CDEF	
COC(=O)c1cc2nc(-c3ccc(O)c(C#N)c3)[nH]c2cn1	587188022	MWAFMJIUUXKFPS-UHFFFAOYSA-N	294.270	1.989	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@]1(C)[C@@H](O)CC[C@](C)(O)[C@@H]21	13321107	LVABKRFKENTQBT-DONFBDJXSA-N	266.337	1.406	30	1	CDEF	in-man
C=C1C(=O)O[C@@H]2CC(=C)[C@H](O)CC/C(C)=C\[C@H](O)[C@H]12	13323562	KNEQPJSDSYNUHP-VOPMTVMESA-N	264.321	1.492	30	1	CDEF	in-man
CC1=Cc2c(O)c3c(c(O)c2CO1)C(=O)C=C(O)C3=O	154123420	IRICQJHZHSZWRH-UHFFFAOYSA-N	274.228	1.810	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](NCc2ccccc2)CN1	28520973	BSZLNUUYCDOKAG-JYJNAYRXSA-N	298.390	1.021	30	1	CDEF	
COc1ccc(OC)c2c1C(=O)C=C([C@H](C)O)C2=O	26485270	ICLQMDYRRGIFRS-ZETCQYMHSA-N	262.261	1.390	30	1	CDEF	
C=C1C(=CCO)C(CO)=C[C@H]2CC(C)(C)C[C@@]12O	2356641445	PWPBVGHHCQDLPF-SWLSCSKDSA-N	250.338	1.561	30	1	CDEF	
C[C@@H]1[C@@H](O)C(=O)C2=C(CCC2)[C@@]12C(=O)N(C)c1ccccc12	2356730324	XYZWUTVMGFJRHN-TZOQJCELSA-N	297.354	1.961	30	1	CDEF	
O=C1CSC(N/N=C/c2cccc(Cl)c2)=N1	45335855	WIFWLMOAXXFDDO-LFYBBSHMSA-N	253.714	1.893	30	1	CDEF	
COC(=O)[C@H]1C[C@H]2C(=O)C=C[C@@H]1N2Cc1ccccc1	84588937	VMMQYTHXDMPLMX-IHRRRGAJSA-N	271.316	1.558	30	1	CDEF	
CC(C)(O)C1=C[C@@H]2[C@](C)(O)[C@H](O)CC[C@]2(C)CC1=O	238738587	XVPBALAUBFPRHA-MXYBEHONSA-N	268.353	1.185	30	1	CDEF	
CC(C)c1c(-c2cnn(C)c2)[nH]c2c(C#N)cnn2c1=O	1857591931	IVOLDEDUWPWUCN-UHFFFAOYSA-N	282.307	1.418	30	1	CDEF	
CCCCC[C@H]1OC2=C(C(=O)N=C2)C(=O)[C@@]1(C)O	2356705555	SYFQAADJVCMWAR-RNCFNFMXSA-N	251.282	1.151	30	1	CDEF	
COC1=CC(=O)C(c2c(C)cc(O)cc2O)=C(C)C1=O	2356863749	USJXDGGEQHVGSL-UHFFFAOYSA-N	274.272	1.862	30	1	CDEF	
O=C(O)[C@@H]1[C@H]2CCCC[C@H]2CN1C(=O)CCS	36153326	HPHVSYSJPIGHDU-QXEWZRGKSA-N	257.355	1.408	30	1	CDEF	
CCC1=C(O)C(=O)c2cc(O)c(O)c(O)c2C1=O	85637747	NMGRYLSHUWGLCA-UHFFFAOYSA-N	250.206	1.405	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(C)=C/[C@@H](O)[C@H]12	238769455	YNPBZSCRCPJJDJ-IKPFQDNJSA-N	264.321	1.494	30	1	CDEF	
N#Cc1c(O)nc2nc(O)nc(O)c2c1-c1ccc(F)cc1	1772580957	WWTBGRLYOJDLOV-UHFFFAOYSA-N	298.233	1.819	30	1	CDEF	
COC(=O)[C@@]12C=CC(=O)[C@H]3C[C@@H]([C@@H](C(C)C)C1)[C@]32OC	5733566	ICECGOWDKVFHTF-LKWSVKKZSA-N	278.348	1.982	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O)CC[C@](C)(O)[C@H]21	15057761	LVABKRFKENTQBT-NJGDNLJASA-N	266.337	1.406	30	1	CDEF	endogenous,in-man
O=C(NO)[C@@H]1COC(c2cccc(OC(F)(F)F)c2)=N1	26838245	WRSWCMNXSZTAEU-QMMMGPOBSA-N	290.197	1.236	30	1	CDEF	
CN1C(=O)[C@H](CC(=O)NO)Sc2ccccc21	29245004	HTOKZQYVLHRUDM-VIFPVBQESA-N	252.295	1.019	30	1	CDEF	
C[C@]12CCC[C@]3(C)[C@@H]1[C@H](OC2=O)[C@@H]1O[C@@]12COC(=O)C[C@H]23	2356722463	HRFQLQHRQHOYSK-SIYNDEMJSA-N	292.331	1.439	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)[C@@H](O)CC(=C)[C@H]3C[C@H]12	197879188	JDSXTCWRSZUZDI-VZGVWICMSA-N	264.321	1.182	30	1	CDEF	
O=C(CCCCCONC(=O)c1ccccc1)NO	95596834	SPKYMXSBQDKHIZ-UHFFFAOYSA-N	266.297	1.414	30	1	CDEF	
CC#CC#C/C=C1\C=C[C@@]2(OCCC[C@@H]2OC(C)=O)O1	238741746	WYXAFJMQIZAQRG-LSHVTDEISA-N	272.300	1.922	30	1	CDEF	
C=C[C@@H]1C[C@]2(O)C[C@]3(O)CCC=C[C@@H]3[C@]2(O)[C@@]1(O)CCC	253668340	XLQFWTFMZMCGBS-PHPOFCCKSA-N	294.391	1.287	30	1	CDEF	
CN(O)C(=O)C[C@H](O)c1cccc(Br)c1	1857569659	XOCYAQHDFFMPDV-VIFPVBQESA-N	274.114	1.720	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@H](O)[C@@]2(C)CC(=O)C=C(C)[C@@H]2C1	14497854	ODYPPTWKBZBLKA-NHULGOKLSA-N	264.321	1.940	30	1	CDEF	
CC(C)=CC(=O)/C=C(\C)[C@]1(O)CC[C@](C)(O)[C@@H](O)C1	200736194	TUURBIZBTGUYMU-VVPUUCTDSA-N	268.353	1.495	30	1	CDEF	
CC1=C[C@@]2(CC1=O)[C@@H](O)[C@@H](C(C)(C)O)C[C@@H](O)[C@H]2C	2356326411	WTTNXIZAGOHTSS-LIIPTPMRSA-N	268.353	1.041	30	1	CDEF	
C=C1[C@@H](O)C[C@@H]2[C@H](C=C(C)CC[C@H]1O)OC(=O)[C@@H]2C	2356397590	FVOPNOOQXZXYRT-NGBXAZJTSA-N	266.337	1.572	30	1	CDEF	
CCCN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-]	103201730	WKARNRMSBPAFQN-NTCAYCPXSA-N	297.746	1.810	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(Cl)cc1	103242345	OTVKZDRXHQJCHN-STQMWFEESA-N	277.755	1.724	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2COC(=O)NCCC	2356298607	NVLHOKNALWLRPD-AGIUHOORSA-N	250.342	1.466	30	1	CDEF	
C[C@@H](CS)C(=O)N1C[C@@H]2CCCC[C@@H]2[C@@H]1C(=O)O	28111330	ZQWGKXOILPXFBQ-XWLWVQCSSA-N	271.382	1.654	30	1	CDEF	
C[C@]12Cc3occ(CO)c3[C@H]3C=C(CC[C@H]1O2)C(=O)O3	2356741572	ZPKVSOBSXNUENY-HCKVZZMMSA-N	276.288	1.790	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@](C)(O)[C@@H]3CC[C@@](C)(O)[C@@H]3C[C@H]12	238754810	WSMKPZGGGQUUQW-RQVRSSQJSA-N	266.337	1.406	30	1	CDEF	
CC(=O)/N=C1\C=CC2=c3ccc(NC(C)=O)cc3=CC2=C1	653798060	HSOLYNDZLXWWHS-XDJHFCHBSA-N	278.311	1.074	30	1	CDEF	
Cc1sc2ncnc(SCC(=O)NO)c2c1C	653739016	KHQBSIYHOSUMOC-UHFFFAOYSA-N	269.351	1.906	30	1	CDEF	
COC1=CC=C/C(=C\NNc2ccccc2C(=O)O)C1=O	12475352	UNDWCLUTIGDWOW-MDZDMXLPSA-N	286.287	1.854	30	3	CDEF	
C=C1CC[C@@]2(O)C[C@@]1(O)[C@H](C)C(=O)[C@H]2C=C(C)C	2356326598	XMSUMOLPNNGWLR-GBOPCIDUSA-N	250.338	1.990	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](O)[C@@H](O)[C@@H]12	2356565843	NNLKMZXSOLUXBB-RFGFWPKPSA-N	264.321	1.492	30	1	CDEF	
Cc1ccccc1[C@@H]1O[C@H]1S(=O)(=O)N1CCOCC1	26295041	PCJDOHSCMMAEFE-STQMWFEESA-N	283.349	1.054	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/C[C@H](O)C3=C[C@@H](OC3=O)[C@@H]12	238763056	ZNDUGJVJCMSDAD-ATVWYCFMSA-N	276.288	1.037	30	1	CDEF	
C=C1C[C@H](NCCCCCCCC)[C@H](O)[C@@H](O)[C@H]1O	253883978	QRDFEMRIALCKEO-AJNGGQMLSA-N	271.401	1.348	30	1	CDEF	
CN(CC#N)C(=O)c1ccc2c([N+](=O)[O-])ccc(O)c2n1	1857641619	PCKWSRIJMHFNDW-UHFFFAOYSA-N	286.247	1.444	30	1	CDEF	
CCCCNC(=S)N/N=C/c1cccc(C)n1	5782039	ZIBHAWZAOBJNEG-NTEUORMPSA-N	250.371	1.988	30	1	CDEF	
Nc1nonc1C(=N[C@H]1c2ccccc2C1(F)F)NO	1857534282	RXMMUKASYQFBEL-QMMMGPOBSA-N	281.222	1.224	30	1	CDEF	
C=CCOC1=C(OC(C)=O)[C@H]([C@@H]2COC(C)(C)O2)OC1=O	1646909	NYGOHPXXZJYJOK-UWVGGRQHSA-N	298.291	1.041	30	1	CDEF	
COc1ccc(N(CC(=O)O)C(=O)[C@H](C)CS)cc1	28261333	CKWPMDSGDFODRW-SECBINFHSA-N	283.349	1.679	30	1	CDEF	
C=C1CC[C@H](O)[C@@H]2C[C@]3(O)OC(=O)[C@H](C)[C@H]3C[C@]12C	2356620435	SDSNQAZBYSPPHG-JVHLPBCQSA-N	266.337	1.611	30	1	CDEF	
CC1=CC[C@]23O[C@@](C(C)(C)O)(C[C@@]12O)C(=O)C=C3C	195523562	JAFPUBAHPUVGPL-KFWWJZLASA-N	264.321	1.265	30	1	CDEF	
N#Cc1ccc(C(=O)OCc2csc(N)n2)cn1	82155746	RDFOFTUJLJCBIP-UHFFFAOYSA-N	260.278	1.349	30	1	CDEF	
CC1=C2CC[C@]2(C)[C@@]2(O)C[C@@](C)(CO)C[C@H]2C1=O	238751714	ZPIZSKXOKGRTNT-CYUUQNCZSA-N	250.338	1.825	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(COC[C@H]1C#N)O2	587386821	LGJODHIBWZVVHR-YMTOWFKASA-N	258.277	1.451	30	1	CDEF	
Cc1[nH][n+](C)c(C)c1N[S@](=O)c1cccc(C#N)c1	1772623888	CZFWQPSFZHYMBV-LJQANCHMSA-O	275.357	1.462	30	1	CDEF	
C/N=C(/S)[C@]1(c2cccnc2)CCCCS1(=O)=O	13651033	VXKBDMFJCDUHKD-GFCCVEGCSA-N	284.406	1.834	30	1	CDEF	
COc1ccccc1-c1nnc2n1NC(=N)[C@H](C#N)S2	1857586140	PDYJFBVMNUNAIX-VIFPVBQESA-N	286.320	1.472	30	1	CDEF	
C[C@]1(O)C[C@@H]2CC(=O)C3=CCCN4CCC[C@]32[C@@]4(O)C1	2356417835	NRCKHAVZPRFWJU-KSYCFECVSA-N	277.364	1.221	30	1	CDEF	
CC1(C)C(=O)CC[C@]1(C)C1=CC(=O)[C@](C)(O)CC1=O	2356562094	NQMWMLKBLQXTIN-HUUCEWRRSA-N	264.321	1.601	30	1	CDEF	
CC=C1[C@H]2Cc3nc(O)ccc3[C@@]1(N)C[C@@]1(C)O[C@@H]21	2356574933	UJZQEHWESNKDAA-FPILIMHBSA-N	258.321	1.621	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C=O)CCCC(C)=C[C@@H](O)[C@H]12	2356715249	SHTYEGPEYZMENA-SYQHCUMBSA-N	264.321	1.781	30	1	CDEF	
CS(=O)(=O)c1ccccc1C#Cc1ccncc1	29123899	VNELCQYKANNPCF-UHFFFAOYSA-N	257.314	1.885	30	1	CDEF	
CN1CCc2cn(C)nc2[C@]1(C)C(C)(C)[C@H](C#N)C(=O)O	963953533	APCWXXSLYMPPDR-IAQYHMDHSA-N	290.367	1.374	30	1	CDEF	
C[C@@H]1OC(=O)C=C2C3=C(OC(C)(C)CC3)C(=O)C(=O)[C@H]21	2019943	AAFKZINCWOVPRV-CPCISQLKSA-N	276.288	1.469	30	1	CDEF	
CO[C@]1(C=CC(C)(C)O)O[C@@H]2CC(C)=CC(=O)[C@H]2[C@]1(C)O	2356408923	SUSYENDVAPPHFK-LUYZLQTOSA-N	296.363	1.341	30	1	CDEF	
CCCS(=O)(=O)N/N=C(\C)c1nc2ccccc2[nH]1	1911586732	CGIHPVHNJSKBOK-OQLLNIDSSA-N	280.353	1.616	30	1	CDEF	
CC(C)[C@H](NC(=O)NCCc1ccccc1)C(=O)NO	84706124	RQEMEJWGQJWBKF-LBPRGKRZSA-N	279.340	1.058	30	1	CDEF	
COc1ccc2ccc(=O)oc2c1[C@@H]1O[C@H](O)[C@]2(C)O[C@H]12	86028997	VUIRVFUCVWAGFV-LJISPDSOSA-N	290.271	1.349	30	1	CDEF	endogenous,in-man
O=C1C(O)=C(CN2CCCC2)C(=O)c2ccccc21	84632278	OPPBZCOYFFARQA-UHFFFAOYSA-N	257.289	1.974	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H](O)[C@H]12	238769399	WMVRNUCMFRNMFV-VQVPEYKWSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(O)[C@@H]1C[C@H]3O[C@@]3(C)[C@H]21	238771354	VJJWNCDXPAOOIO-IRKGCBOHSA-N	264.321	1.423	30	1	CDEF	
COC(=O)/C=C\C(C#N)(C#N)N=Cc1ccc(OC)cc1	1857622623	ZDMDZPQMOOBVIE-HDKKCLFBSA-N	283.287	1.629	30	1	CDEF	
O=C1Nc2ccc(F)cc2/C1=C\C(=O)c1cnccn1	1772650908	KRACLJCQNFDZMP-UXBLZVDNSA-N	269.235	1.834	30	1	CDEF	
Cn1cc(/C=C/C(=O)NO)c(C(=O)c2ccccc2)c1	28766895	HAPBQHFALUHERQ-BQYQJAHWSA-N	270.288	1.775	30	1	CDEF	
COC1=C(C(C)=O)C(=O)[C@@](C)(C=CC=C[C@@H](C)O)O1	2356431533	VDFINAVPDXADRJ-YMTOWFKASA-N	266.293	1.285	30	1	CDEF	
CCC[C@H](NC(=O)c1ccccc1)C(=O)NCC#N	82064545	QGXDEUXQMMJQFS-LBPRGKRZSA-N	259.309	1.225	30	1	CDEF	
O=C(NCCS)/C(Cc1cccc([N+](=O)[O-])c1)=N/O	44091360	YAVPNUGYHWOYGI-JLHYYAGUSA-N	283.309	1.014	30	1	CDEF	
CC(C)C[C@H](NC(=O)N1CCC[C@@H]1C)C(=O)NCC#N	82065346	JCJXHKYPQOKWAH-RYUDHWBXSA-N	280.372	1.235	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(C(=O)C=CO[C@@H]1C)[C@@H](C2)C3=O	587448142	BRALDWIWGYYLBD-OEODGHQXSA-N	286.283	1.683	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3[C@@H](O)C[C@@]2(C)C=CC1=O	14497979	LUHMMHZLDLBAKX-OEAYZANCSA-N	262.305	1.390	30	1	CDEF	in-vitro
CN(C)C1CSC(C#N)(C(=O)N2CCCC2)SC1	103199954	AVRMRQGPPXQQOT-UHFFFAOYSA-N	285.438	1.239	30	1	CDEF	
C[C@H](CS)C(=O)N(CC(=O)O)Cc1cccs1	27728360	GZXSWHMFELYUNP-MRVPVSSYSA-N	273.379	1.727	30	1	CDEF	
CCN(CC)CCS/C(=N/O)c1cnsn1	28229289	JFZPQVLNVGVBDZ-PKNBQFBNSA-N	260.388	1.749	30	1	CDEF	
CC1(C)CC2=C(C(=O)O)[C@@]3(C=O)C[C@@]3(C)[C@@H](O)[C@@H]2C1	85597736	MYLKJHWPCAJTAU-GQANPOSXSA-N	264.321	1.774	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H](O)[C@]2(C)CC[C@@H]1O2	238782251	XJRRUWSFQFWDFM-CUBHAZCTSA-N	266.337	1.813	30	1	CDEF	
C#CCNCCCOc1cccc(C(=O)NC(C)C)c1	96934630	NTZLQZHIFMQEDN-UHFFFAOYSA-N	274.364	1.817	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O)C[C@@H]12	238742572	FHYQPZNZWJKLKK-QFNVLIBPSA-N	264.321	1.038	30	1	CDEF	
CC1=C2C(=O)C=C(C(=O)O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]2CC1	95913946	SKJULFIANWDZMI-XMUKKISLSA-N	276.288	1.484	30	1	CDEF	biogenic,in-vitro
C#CCOc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1	587564794	XBCLKUXUAGOAPZ-UHFFFAOYSA-N	282.259	1.443	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	13585407	NKXCPQWCIOWQOE-NQHOMTGGSA-N	264.321	1.182	30	1	CDEF	biogenic,in-vitro
Cc1cc(O)c2c(c1)C(=O)C1=C(C2=O)C(O)=CC(=O)C1	204937555	RBLJKYCRSCQLRP-UHFFFAOYSA-N	270.240	1.791	30	1	CDEF	
COC(=O)C(=O)[C@H](C#N)c1nc2ccccc2s1	1616305	YCKGQZLABYHCNU-ZETCQYMHSA-N	260.274	1.646	30	1	CDEF	
N#Cc1c(-c2cccs2)[n+]([O-])c2ccc(F)cc2[n+]1[O-]	58581565	UTZVKNDBTARNBS-UHFFFAOYSA-N	287.275	1.846	30	1	CDEF	
NCCCO/N=C1/c2ccccc2C(=O)c2occc21	53297160	NJJSNQUXQLNPSQ-LGMDPLHJSA-N	270.288	1.942	30	1	CDEF	
CC1=C[C@H]2O[C@@H]3[C@H](O)CC[C@](C)([C@@]2(CO)CC1)[C@@]31CO1	103200731	AKZZRDOPCLFKIW-VUVWGQCBSA-N	280.364	1.403	30	1	CDEF	
O=C(O)[C@H](Cc1ccccc1)NC/C(=N\O)c1ccccn1	27656504	QKBSIOLGLMYIQS-PTJLRZKYSA-N	299.330	1.545	30	1	CDEF	
C=C(NC(=O)CCC(F)(F)F)C(=O)CCC(=O)O	71331605	QNYNSNTZXRAGKI-UHFFFAOYSA-N	267.203	1.393	30	1	CDEF	
CC(=O)O[C@@H]1CCC2=CC(=O)[C@]3(C(C)=O)O[C@@H]3[C@@]2(C)[C@@H]1C	2356587360	IIKXPKBPGMPATO-PKMFSCMZSA-N	292.331	1.590	30	1	CDEF	
CCO/N=C1\CC[C@H](C)n2c1ncc(C(=O)O)c2=O	29243335	VEDBFFIJKHDRAR-VUNYNCOWSA-N	265.269	1.037	30	1	CDEF	
CCCCCCCCOC1=C(O)C(=O)O[C@@H]1[C@H](O)CO	43241797	XWGDMLKNRUQEQP-ZYHUDNBSSA-N	288.340	1.412	30	1	CDEF	
C=CC[C@H]1C[C@@]2(O)C[C@H](C(C)(C)OC)OC2=CC1=O	85918905	RCVGOPRPKQYSPZ-PSOPSSQASA-N	266.337	1.980	30	1	CDEF	
O=c1c2cccnc2nc2n1-c1ccccc1/C2=N\O	49088212	OAYVXFMPXXTMHN-GZTJUZNOSA-N	264.244	1.321	30	1	CDEF	
CC1=C2C[C@H]([C@@](C)(O)CO)CC[C@@]2(C)C=CC1=O	238784396	YUFPPXLSFYVMFY-UGFHNGPFSA-N	250.338	1.992	30	1	CDEF	
CC(=O)CC[C@H]1[C@H](C)C(=O)O[C@@H]1C1=C(C)C(=O)CC1=O	149565530	OEIXSGHSUKFZJN-BXGCZWRVSA-N	278.304	1.392	30	1	CDEF	
Cc1ccc(-c2nc3c(O)ncnc3[nH]2)cc1C#N	587188888	URZNLHHRIYXGCL-UHFFFAOYSA-N	251.249	1.906	30	1	CDEF	
CC1(C)O[C@H]1[C@@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21	962915070	AEFBLMLYWSWCAC-ZBINZKHDSA-N	279.311	1.817	30	1	CDEF	
O=C1C=Cc2oc3c(c2/C1=C/Nn1cnnc1)CCCC3	13122998	WAWAIXBOYXKGTI-YRNVUSSQSA-N	282.303	1.930	30	3	CDEF	
CC(/C=C/[C@@]1(O)C(CO)=CC(=O)CC1(C)C)=C\C(=O)O	13303590	ZGHRCSAIMSBFLK-UNDGGMAZSA-N	280.320	1.222	30	1	CDEF	endogenous,in-man
C=C1C(=O)OC[C@H]2C(C(=O)O)=C[C@H]3[C@H](C)C(C)=C[C@]123	16955817	CRWVSJINJPKGIZ-CNUFELBWSA-N	260.289	1.939	30	1	CDEF	
C=CCOC(=O)[C@@H](C(C)=O)[C@@H](NC(=O)OC)c1ccco1	7992345	LAYPJHIPFXOLEU-RYUDHWBXSA-N	295.291	1.611	30	1	CDEF	
C#CCCOC[n+]1ccn(C(C)(C)C)c1/C=N/O	27561406	NVVDQQQAUVJSNL-UHFFFAOYSA-O	250.322	1.336	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](CO)C[C@@H](O)[C@H](O)[C@H]2C	62611933	NPIIWZCGVADPIE-RBTXIFOQSA-N	254.370	1.719	30	1	CDEF	in-man
CSc1nc2c([nH]1)C(=O)C=C(Br)C2=O	26282488	FXKMXPYBXODGKN-UHFFFAOYSA-N	273.111	1.789	30	1	CDEF	
CC(=O)O[C@@H]1C[C@]2(C)C(=CC1=O)[C@H](O)CC[C@H]2C	2356515636	VALKJGMEKDUNBP-GFCLTOETSA-N	252.310	1.614	30	1	CDEF	
O=C1C[C@H](CS)C(=O)N1c1ccc(F)c(F)c1	1911580194	QZKLZVAHAMECQA-ZCFIWIBFSA-N	257.261	1.774	30	1	CDEF	
N#Cc1ccnc(Nc2ccc([C@@H]3CNCCO3)cc2)n1	149959888	WWVWODRRBHAJLP-AWEZNQCLSA-N	281.319	1.753	30	1	CDEF	
O=C1/C(=C\NO)C(=Nc2ccccc2)N=C2C=CC=CN12	263592266	UUBKUTOJMGOKQO-JHGHXDSISA-N	280.287	1.904	30	3	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C=CO[C@@H]1C	587413076	PPDVHKSMFRPWPJ-RFAUZJTJSA-N	273.288	1.783	30	1	CDEF	
O=C1CCC(=O)C1=CNc1ccc([N+](=O)[O-])cc1F	1857770183	DOZQOXHFHGPUAU-UHFFFAOYSA-N	264.212	1.962	30	1	CDEF	
COC1=CC(=O)c2c(O)c(C)c3c(c2C1=O)O[C@@H](C)C3	13461513	NBKWZULFGPSFFA-LURJTMIESA-N	274.272	1.933	30	1	CDEF	
CC(=O)/C=C/C=C/[C@@H](O)CC/C=C/C(=O)NCC(C)(C)O	13485489	VCRNTFWOWYDPLY-STJARYEUSA-N	295.379	1.272	30	1	CDEF	biogenic,in-vitro
CC1=C2C3=C(C(=O)C[C@H](C)C3)[C@@H](C)C[C@]2(O)OC1=O	2356459984	GOVDXHQBFLNYLG-KUTMEBCESA-N	262.305	1.884	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@]12O	4084786	CJLHTKGWEUGORV-KPRRGPHJSA-N	266.337	1.406	30	1	CDEF	
COC(=O)[C@@H](N[C@@H](C#N)[C@@H](N)Cc1ccccc1)C(C)C	29252919	CNMMIYOITUYCNC-KKUMJFAQSA-N	289.379	1.236	30	1	CDEF	
Oc1cccc(/C=N/n2c(S)nnc2-c2cnccn2)c1	103225649	WNMJVNMUAITHKK-FRKPEAEDSA-N	298.331	1.612	30	1	CDEF	
C=CCN1CCOc2ccc(C)cc2S1(=O)=O	61949628	NJNFDWWWVXYAEW-UHFFFAOYSA-N	253.323	1.564	30	3	CDEF	
CC/C(=C\C(CNC(C)=O)=N\O)[C@H](C(C)C)[N+](=O)[O-]	27208751	DVTJTSOECLEVGU-KYRWLUJMSA-N	271.317	1.590	30	1	CDEF	
C=C1[C@@H]2C(=C(C)[C@H](O)C[C@@H]3[C@H](C)C(=O)O[C@@H]23)C[C@H]1O	2356765703	JPRXRHHDTFIRPL-KUFSVCHISA-N	264.321	1.182	30	1	CDEF	
C=C(CC[C@H](O)CO)C(C)(C)CCC(=O)[C@H](C)O	2356823205	GJRFVJFIPCWZJC-RYUDHWBXSA-N	258.358	1.432	30	1	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CO)[C@H]2C(=C)[C@H](O)C[C@@H]12	38955636	LVEDRXPCZZIZMQ-GAURVVSWSA-N	264.321	1.040	30	1	CDEF	
CN1CC(=O)N=C1/N=C(\O)Cc1cccc(Cl)c1	49937596	YFTDQLUQYMBETI-UHFFFAOYSA-N	265.700	1.667	30	1	CDEF	
CC/C=C\C[C@H]1C(=O)C(C(=O)OC)=C[C@@H]1CC(=O)OC	96903807	VHJDPWYXHODLTH-ADRPCIBZSA-N	280.320	1.820	30	1	CDEF	
C/N=C1\C(O)=C(N2C[C@H]2C)/C(=N\C)C(O)=C1N1C[C@H]1C	253663242	GNTFLCMXHBYUOF-SAKGHSJCSA-N	276.340	1.089	30	1	CDEF	
CC(C)C(NCC(=O)N1CCC[C@H]1C#N)C(C)C	13522899	FPRAQNOREVWMON-LBPRGKRZSA-N	251.374	1.771	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@@]1(C)C=CC(=O)[C@@]3(C)O[C@@]213	13783673	GTDIWCITYRGAKM-NDDSNABOSA-N	262.305	1.631	30	1	CDEF	
C=C(C(=O)OC)C1=CC=C(C)[C@H](O)CC[C@]2(C)O[C@@H]2C1=O	2356400806	KNPCPDRRJCEGQP-XPKDYRNWSA-N	292.331	1.470	30	1	CDEF	
CCCCCCCCN[C@@H]1C[C@@H]2CO[C@@H]([C@H]1O)[C@@H]2O	103031076	SEYOOKGOPRUZLN-ARILJUKYSA-N	271.401	1.446	30	1	CDEF	
CCCN1C(=O)[C@@H]([C@H](C#N)C(=O)O)c2cc(F)ccc21	100947684	FUJWUAMYRYTGGQ-CMPLNLGQSA-N	276.267	1.890	30	1	CDEF	
COC(=O)CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	2356865573	SLPDEHWBIDMFNO-UHFFFAOYSA-N	282.212	1.464	30	1	CDEF	
N#Cc1c(-c2ccc(F)cc2)[n+]([O-])c2ccc(F)cc2[n+]1[O-]	40423243	WVOUFENWNXMARZ-UHFFFAOYSA-N	299.236	1.923	30	1	CDEF	
CCCCCCCCC[C@@H]1NC[C@@H](O)[C@@H](O)[C@@H]1CO	89456084	FAUJNJKIHJSYDO-BARDWOONSA-N	273.417	1.429	30	1	CDEF	
CC(=O)C1=C2CO[C@H](c3ccccc3)OC[C@@H]2ON1	958574981	PLSOOBKXVJMTGG-JSGCOSHPSA-N	261.277	1.479	30	1	CDEF	
Cc1ccc(C)c(-c2ccc(C(=O)N=C(N)N)o2)c1	13642698	XDPDCJJAFHVZKW-UHFFFAOYSA-N	257.293	1.977	30	1	CDEF	
C[C@H]1CC(C)(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)C[C@H]1C	13687566	SCBYLKYOPFUZQD-NEFDOFBUSA-N	288.395	1.807	30	1	CDEF	
CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@H]2O[C@@H]12	2356429551	ZDCLDOZKWHHBMR-QCEMKRCNSA-N	288.299	1.133	30	1	CDEF	
C=C1[C@@H](O)C[C@H]2[C@H](C=C(C)CC[C@H]1O)OC(=O)[C@@H]2C	2356397589	FVOPNOOQXZXYRT-KVRLPLMBSA-N	266.337	1.572	30	1	CDEF	
COC(=O)/N=C1/NC[C@H](c2ccccc2Cl)N1	27714500	PXAFVMSGRCJTBU-SECBINFHSA-N	253.689	1.696	30	1	CDEF	
CC1(C)CC(=O)C2=C(C[C@@H]3C[C@H](C(C)(C)O)O[C@@H]3[C@H]2O)O1	2356518077	DZAJOXRUACGTEM-BLJJELEKSA-N	296.363	1.318	30	1	CDEF	
C[C@@H]1C=C(C(=O)CC2CC(=O)NC(=O)C2)C(=O)[C@H](C)C1	2356696861	WKFXINWZNUOTKI-DTWKUNHWSA-N	277.320	1.170	30	1	CDEF	
CC1=C[C@@H]2O[C@]23C1=CC1=C(C)C(=O)O[C@]1(N)C[C@H]3C	2356797961	ORCDNSKNLDVBMC-PHDZJONKSA-N	259.305	1.578	30	1	CDEF	
C[C@]12C=CC3=C[C@H](CO)C[C@H](O)[C@H]3[C@]1(C)C(=O)C=CO2	2356835700	KUIUVKRUEXQWDJ-QSJNVLDBSA-N	276.332	1.350	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H](O)CCC(=C)[C@@H]3[C@@H](O)[C@H]12	38257057	XUTVRCGEUDNRBV-JSXSYOHWSA-N	264.321	1.182	30	1	CDEF	biogenic
CC1=CC(=O)C2=C(C)[C@@H](O)C[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	70454693	QEMGOWKJIRKKRI-GLKKUTFUSA-N	262.305	1.390	30	1	CDEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3C[C@@H](O)[C@H](O)[C@@]3(C)C[C@@H]12	238763533	ZFCRHGITKWEXDY-OFCKYVIPSA-N	266.337	1.262	30	1	CDEF	
OCC#Cc1ccc(C#C/C=C2\SC[C@@H]2O)s1	238769436	BYXAALCTTUVYFQ-HOOXVRQISA-N	262.355	1.435	30	1	CDEF	
CN(O)C(=O)C[C@@H](O)c1ccc(Br)cc1	1857560834	ILJOQGOHPRYRLB-SECBINFHSA-N	274.114	1.720	30	1	CDEF	
Cc1cnc2c(c1)C(=O)C1=C(OC(C)(C)C[C@@H]1O)C2=O	5832814	YIMVNPNFSCHJGD-VIFPVBQESA-N	273.288	1.583	30	1	CDEF	
C=C1CC[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H](O)[C@@]2(C)CC[C@@H]1O2	15164223	XJRRUWSFQFWDFM-PLXWNWTRSA-N	266.337	1.813	30	1	CDEF	endogenous,in-man
C=CCn1c(O)c(C)s/c1=N/N=c1\scc(O)n1C	169693533	GOJRMCNDIMTXOB-PJABCKPXSA-N	298.393	1.272	30	1	CDEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2CO	2356383094	AIXQTGFSNZUXLM-GZBFAFLISA-N	250.338	1.992	30	1	CDEF	
C=CCN(/N=C/c1ccccc1Cl)/C(N)=N/[N+](=O)[O-]	103171362	BABFRSUYVSWYBU-RIYZIHGNSA-N	281.703	1.668	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@@]2(C)[C@H](C1)[C@](C)(O)CC[C@H]2O	2356471599	ZRMNMPPGQVXDTN-QKGCVVFFSA-N	254.370	1.863	30	1	CDEF	
O=C[C@@H](O)CCNC(=O)c1cccc(Cl)c1Cl	89469904	JSBFXHLYXRCRJS-ZETCQYMHSA-N	276.119	1.673	30	1	CDEF	
C=C1C(=O)O[C@@]23C[C@@H]1[C@H](O)C[C@@H](C)[C@H]2CC[C@]3(C)O	238784643	PATRHAXJDHVMQW-PCYUCTFJSA-N	266.337	1.406	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)[C@H](O)C[C@@H](O)C(=C)[C@H]21	238764069	CXFAEUSGWYVIJU-BQVODAHPSA-N	264.321	1.182	30	1	CDEF	
C=C[C@]1(C)C[C@@H]2OC(=O)[C@H](C)[C@H]2[C@H](O)[C@H]1C(=C)CO	238751352	TVHFAQKTIGHVST-PVZBEVCSSA-N	266.337	1.286	30	1	CDEF	
N#Cc1nc(Cl)cc2nc([C@@H]3CSCC(=O)N3)[nH]c12	587044208	RVKGJODFADEVOT-ZETCQYMHSA-N	293.739	1.387	30	1	CDEF	
N#Cc1ncc(-c2nc3c(S)nc(S)nc3[nH]2)s1	587022606	RRACLZSNHSNALE-UHFFFAOYSA-N	292.374	1.925	30	1	CDEF	
N#Cc1ccc(OCc2nc3cc[nH]c(=N)c3[nH]2)cc1	587191214	RIUYVEWPIBDLJT-UHFFFAOYSA-N	265.276	1.821	30	1	CDEF	
CCOC(=O)[C@H](C#N)C(=N)[C@@H]1C(=O)O[C@H]2CCCC[C@@H]21	5082521	NSIFGZRFYPOALF-ZRUFSTJUSA-N	278.308	1.441	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)C=CC(=O)[C@@]3(C)O[C@@]213	13783671	GTDIWCITYRGAKM-HCXPXOSBSA-N	262.305	1.631	30	1	CDEF	
C/C(=N\NC(=S)NCc1cccnc1)c1ccccn1	169320561	QZSPVICCIUBJHD-WOJGMQOQSA-N	285.376	1.865	30	1	CDEF	
CC(C)(O)C1=C[C@H]2[C@@](C)(CC[C@@H](O)[C@]2(C)O)CC1=O	169661446	XVPBALAUBFPRHA-MYZSUADSSA-N	268.353	1.185	30	1	CDEF	
N#Cc1ccc(NC(=O)[C@H](C#N)C(=O)C2CC2)cc1	16061	GSSLQBZZKKOMAF-GFCCVEGCSA-N	253.261	1.616	30	1	CDEF	
CNC1=NC(=O)[C@@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1	29312399	UVCBSELEAUNBKV-HNNXBMFYSA-N	284.319	1.020	30	1	CDEF	
CCNC1=C(NC(=O)CC)C(=O)c2ccccc2C1=O	31852977	DQAVXMSCTHLEHQ-UHFFFAOYSA-N	272.304	1.413	30	1	CDEF	
CC(C)N(C(=O)C12C3C4C1C1C2C3C41C#N)C(C)C	1626463	MYHHWNFVUMZQFI-UHFFFAOYSA-N	256.349	1.893	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)Oc1ccccc1N2	103241381	VVHHMYCTBAAIAR-UHFFFAOYSA-N	268.276	1.950	30	1	CDEF	
O=C(CCCC[C@@H](O)C(=O)Nc1ccccc1)NO	28956939	BGVAMQBUGHAFGU-LLVKDONJSA-N	266.297	1.052	30	1	CDEF	
CC=CC=CC1=C(CO)[C@H](O)[C@H]2O[C@@]2(CC=C(C)C)C1=O	2356447451	SVKLXDWXEIAYRT-UAGQMJEPSA-N	290.359	1.845	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C(=O)OC)=CC[C@@H]12	2356527865	JXOSBNBCTRYGNH-VLXAULBPSA-N	292.331	1.915	30	1	CDEF	
NC(=S)N/N=C1\CCSc2ccc(N)cc21	84727035	IBWGUDNQLVVTFB-MDWZMJQESA-N	252.368	1.302	30	1	CDEF	
C=C(C)[C@@H]1CC[C@@]2(C1)[C@@H](C=O)C[C@@H](O)[C@H](O)[C@H]2C	138786294	YIGYYGXJIDAEOF-OJVARPOJSA-N	252.354	1.926	30	1	CDEF	in-vitro
C[C@]1(O)CC[C@H]2[C@]3(C)CCC(=O)O[C@@]3(C)[C@H]3O[C@H]3[C@@]2(O)C1	2356334237	CBGRIGQKMAWNBD-DJIGYOFRSA-N	296.363	1.152	30	1	CDEF	
Cn1c([N+](=O)[O-])cnc1/C=C1\Oc2cc(O)ccc2C1=O	28958478	RFGNQFPXRYCKKF-YHYXMXQVSA-N	287.231	1.650	30	1	CDEF	
CCCNC(=O)[C@]1(C)CCN(C(=O)c2cccc(C#N)c2)C1	61898071	GWQBYBYYNUGAIN-QGZVFWFLSA-N	299.374	1.937	30	3	CDEF	
O=C(/C=C/C=C/c1ccccc1)C1=C(O)CNC1=O	26013139	KGEPLYWORWQCIE-KBXRYBNXSA-N	255.273	1.767	30	1	CDEF	
C=C1C(=O)C[C@H]([C@](C)(O)CCC=C(C)C)[C@H](O)[C@@H]1O	2356504023	CBBNBHQRNCDHQF-PMOUVXMZSA-N	268.353	1.351	30	1	CDEF	
COC(=O)C1=C(C)C(=O)[C@]2(O)c3ccccc3N(C)[C@]12C	36381787	HTYPXGHYSDBPHL-HZPDHXFCSA-N	287.315	1.155	30	1	CDEF	
Cc1cccc(-c2nc(C(=O)N=C(N)N)c(C)o2)c1	40423277	FQZGDPQVNZOIMV-UHFFFAOYSA-N	258.281	1.372	30	1	CDEF	
N#Cc1nc(NC2CCCC2)c(N)c(N2CCOCC2)n1	40913442	WFZYTAPCBPHQFC-UHFFFAOYSA-N	288.355	1.122	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3C(=C[C@H]12)[C@](C)(O)C[C@@H]3O	238767146	GVFYMGVQOGVPHD-JZKXPAGRSA-N	264.321	1.182	30	1	CDEF	
N#Cc1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1	586913846	QRQIOSQNSLZCEP-CYBMUJFWSA-N	257.293	1.895	30	1	CDEF	
CN(C)S(=O)(=O)c1cc(C[C@H]2CO2)ccc1Cl	1857606459	ULUOHQRKAYGQMH-VIFPVBQESA-N	275.757	1.532	30	1	CDEF	
O=C1C=C/C(=C\NNc2nccnc2Cl)C(O)=C1	13125086	UXAHUAMEZWEENA-VOTSOKGWSA-N	264.672	1.511	30	3	CDEF	
C=CCN(CC=C)[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1	13452361	ICPOJMTVQMOION-CYBMUJFWSA-N	269.348	1.928	30	1	CDEF	
Cc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1	103241542	SNWSTRLFSXYKCV-IHRRRGAJSA-N	275.327	1.327	30	1	CDEF	
Cc1cc(C)nc(/N=C(\N)NCCc2ccc(N)cc2)n1	28387713	UDVCTSQQDHSOTP-UHFFFAOYSA-N	284.367	1.454	30	1	CDEF	
CC(C)[C@H](NC(=O)[C@@H]1O[C@@H]1C)C(=O)OCc1ccccc1	28564612	GTXDNECTLBDNJY-KWCYVHTRSA-N	291.347	1.658	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@](C)(O)[C@@H]3[C@H](O)[C@H]12	2356601376	UHIDZLOHKIJPTQ-YTDSDZJUSA-N	266.337	1.406	30	1	CDEF	
O=C1C=C/C(=C\NN2C(=O)c3ccccc3C2=O)C(O)=C1O	199240223	ZUHKUXCOBGQKTA-BQYQJAHWSA-N	298.254	1.138	30	3	CDEF	
C=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@@H]2O)CC[C@@H](O)[C@@H]1C	238789885	CHWPMFMUQATVNK-IUCIJCHOSA-N	250.338	1.798	30	1	CDEF	biogenic
CC(C)C[C@H](NC(=O)Nc1ccccc1O)C(=O)NO	95586037	JZHOFAUMXMFXLX-JTQLQIEISA-N	281.312	1.434	30	1	CDEF	
C=CCO/N=C/C1=C(O)[C@@H](C(=O)OC)C(C)(C)CC1=O	13544426	RSSCJKWRXIKDNE-UXYFDLPDSA-N	281.308	1.775	30	1	CDEF	
CC(=O)[C@H]1C=C[C@](C)(C(=O)O)[C@@H]2C=C(C)C(=O)[C@@](C)(O)[C@@H]12	17311934	SZCUGOVPHAWYHH-SEQRPAEDSA-N	292.331	1.365	30	1	CDEF	
C#CCN1C(=O)[C@@](O)(c2cccn2C)c2cc(F)ccc21	203473233	SLLMWBLGUGCVHD-INIZCTEOSA-N	284.290	1.380	30	3	CDEF	
ON/N=C/c1cc2c(cc1Br)OCO2	1630759	UVYLJWPUBKBCHA-XCVCLJGOSA-N	259.059	1.491	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@H](O)C(C)=C[C@H]12	2356430659	YMCUJJNBPMHFGO-ADVQIIOHSA-N	280.364	1.820	30	1	CDEF	
C(#Cc1cccnc1)CCN1CCN(c2ncccn2)CC1	52604070	RMIQBLNIGZBTHS-UHFFFAOYSA-N	293.374	1.435	30	1	CDEF	
CC(=O)C1=C(C)[C@](C)(OCc2ccccc2)NC1=O	27314610	HBIIGWCVDZBHOZ-HNNXBMFYSA-N	259.305	1.955	30	1	CDEF	
C#CC#CC#CC#CC=CC=C[C@@H](O)CCCCC(=O)O	2356556579	GOOGOKNSXZDSND-QGZVFWFLSA-N	280.323	1.748	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(C=CC(C)=O)O[C@@H]3C[C@H]12	2356711671	NGAVJIMZMAIVPV-CGJOSRRZSA-N	262.305	1.797	30	1	CDEF	
CC(C)C[C@H](NC(=O)Nc1cccc(O)c1)C(=O)NO	95590709	ZTTSJEMEHNIISK-NSHDSACASA-N	281.312	1.434	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)C=C[C@@](C)(O)[C@@H]3C[C@H]12	238754317	SEHWANFWBQNVNV-KAILVDNBSA-N	262.305	1.390	30	1	CDEF	
C=CCN1[C@H](C)COc2cc(F)ccc2S1(=O)=O	96020550	GUZQXLHYVDPGMH-SECBINFHSA-N	271.313	1.783	30	3	CDEF	
C[C@H]1CC(=O)C2=C(O1)[C@@H]1[C@@H](CCN3CCC[C@H]13)O[C@H]2C	238771840	WTEJUVPHIIJNDX-JUFVYRIHSA-N	277.364	1.890	30	1	CDEF	
CC(C)(C)C1=CC(=O)C=C(NCCC(=O)O)C1=O	473153051	XPQVFFNWPVCHRX-UHFFFAOYSA-N	251.282	1.059	30	1	CDEF	
CC(=O)O/C(C)=C\C(=O)O/N=C(\N)c1ccc(C)cc1	5809470	AGTZGVBKLYJDAG-NTMALXAHSA-N	276.292	1.625	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](O)C[C@H](O)[C@]3(C)CC[C@@H]12	15056010	VRHFGDDYTIJYIX-SFUXALCOSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
CC#CC#CC(=O)c1cccc(OC)c1C(=O)OC	15218730	WPJOSCVCQRPYNJ-UHFFFAOYSA-N	256.257	1.691	30	1	CDEF	
C=C[C@H]1CC[C@@]2(O)[C@](C=C)(C1)C[C@]1(O)C[C@H](O)C=C[C@@]12O	169370810	PTICJLVVHGYEPQ-XXJXLTMMSA-N	292.375	1.063	30	1	CDEF	
CCCCN(C)C(=O)[C@@H]1C(=O)N(O)C(=O)c2ccccc21	203710767	ZZFMYKYHJOIYHP-GFCCVEGCSA-N	290.319	1.400	30	1	CDEF	
C/C(=N\NC(N)=S)[C@H](C)Oc1ccc(F)cc1	103271174	TUWOSXFKXVXAHS-QZNXTOQNSA-N	255.318	1.802	30	1	CDEF	
C=C[C@]1(C)CC[C@H](O)[C@](C)(CC[C@@H](O)C(C)(C)O)O1	2356720126	QVKJPMMTEFECKB-OSRDXIQISA-N	272.385	1.773	30	1	CDEF	
CC(C)C[C@H](C(=O)NO)C(=O)N1CCc2ccccc2C1	35269436	GBJVBWRLIJNVAV-CQSZACIVSA-N	290.363	1.739	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@](C)(O)C3=CC[C@@](C)(O)[C@@H]3C[C@H]12	238770874	SKXYOUKPVUIPFP-USTATANYSA-N	264.321	1.326	30	1	CDEF	biogenic
CN(O)C(=O)CS[C@@H](c1ccccc1)P(=O)(O)O	96284888	IWQBQVIYTMIQRL-JTQLQIEISA-N	291.265	1.444	30	1	CDEF	in-vitro
COC(=O)/C=C1\SC(=N/N=C/c2ccc(C)o2)NC1=O	1772605052	UPUSTGOXCSPFHE-PPYHSCCKSA-N	293.304	1.198	30	1	CDEF	
C#CC#CCC[C@H]1O[C@@H]1C(=O)NCCc1ccccc1	15169779	UVCFLCZPDBLQNV-CVEARBPZSA-N	267.328	1.530	30	1	CDEF	
Cc1ccc(S(=O)(=O)NC(=O)O[C@@H]2C=CC(=O)C2)cc1	201442781	FLEBFQUTNFCRSQ-LLVKDONJSA-N	295.316	1.308	30	1	CDEF	
CO/N=C(\C#N)C(=O)NC1=NO[C@H](c2ccccc2)C1	103194835	MEGIFZGAFISGLQ-YAFRSCOQSA-N	272.264	1.104	30	1	CDEF	
COC(=O)C/N=C1/C(=O)c2ccccc2C(O)=C1O	28529678	IGZFWDJKGAALMW-UVTDQMKNSA-N	261.233	1.282	30	1	CDEF	
O=C(O)[C@H]1CCc2cc(F)ccc2N1C(=O)CCS	28259468	OLPRKPTYPWMPRU-LLVKDONJSA-N	283.324	1.878	30	1	CDEF	
CC(=O)N(O)C/C=C(/c1cccs1)P(=O)(O)O	28951387	BLNIMEQRZZVUOC-YWEYNIOJSA-N	277.238	1.504	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H]3CO[C@H](O)[C@@](C)(C[C@@H]12)[C@H]3CC	2356859876	TZHQBINEZIOIBW-LOVAHEPDSA-N	266.337	1.875	30	1	CDEF	
C=C1C(=O)C[C@H]2C(=O)[C@](C)(O)CC/C=C(\C)C(=O)C[C@@H]12	31901371	NGDGGQBNWUIJEF-WUJOJLJJSA-N	276.332	1.767	30	1	CDEF	
COC1=CC(=O)C2=C(CCc3ccccc3O2)C1=O	43562117	LAAFMXBDDPXIKZ-UHFFFAOYSA-N	256.257	1.948	30	1	CDEF	in-vitro
CCCCC[C@@H]1C(=O)C=C[C@H]1CC(=O)NCCO	40393064	OFJYPAQENWWQMT-RYUDHWBXSA-N	253.342	1.437	30	1	CDEF	
CC1=C(O)C(=O)[C@]2(O)C[C@H]3C[C@](C)(C(=O)O)C[C@H]3[C@]12C	238775427	WWSCHJNVBFNZCH-FWYKCERLSA-N	280.320	1.659	30	1	CDEF	
N#Cc1ncc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)s1	587022356	QDAMNQOPEZTSIV-UHFFFAOYSA-N	294.303	1.534	30	1	CDEF	
C=CC(C)(C)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587955257	LYOCNYBOSRQMDL-UHFFFAOYSA-N	265.338	1.674	30	1	CDEF	
N#Cc1nc2nc(-c3cccc(CN)c3)[nH]c2nc1C#N	587246145	DZJNTGXBGJLYAJ-UHFFFAOYSA-N	275.275	1.222	30	1	CDEF	
N#Cc1c[nH]c2nc(N)nc(-c3ccc(CO)cc3)c12	914431448	BJQSJIPGTMBHKF-UHFFFAOYSA-N	265.276	1.571	30	1	CDEF	
CC1=CC(=O)C(=C(C)C)C[C@@H](O)[C@](C)(O)CC[C@@H]1O	255193362	AGMVUQMPIYDZOG-NWANDNLSSA-N	268.353	1.495	30	1	CDEF	
O=C(NO)c1cnc(NCCc2ccc(Cl)cc2)nc1	166722730	ULKOSHMFBZGBCT-UHFFFAOYSA-N	292.726	1.904	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)CCCc1ccccc1	1857564986	SPZFCJGOBVFLFB-HNNXBMFYSA-N	299.374	1.640	30	1	CDEF	
Nc1nc(-c2ccccc2)nc2ncc(/C=N/O)nc12	101310815	LCGGCKMYYZPUHH-FRKPEAEDSA-N	266.264	1.477	30	1	CDEF	
Ic1ccc(/N=C2/NCCO2)cc1	28648614	CAPYOLIXEUZWAQ-UHFFFAOYSA-N	288.088	1.899	30	1	CDEF	
C=C1[C@H](O)[C@@H]2C(=CC[C@@H]3[C@H](C)C[C@H](O)[C@@H]23)[C@]1(C)O	2356650737	PYQVJGJRCRIBAC-XMEJBPPXSA-N	250.338	1.248	30	1	CDEF	
CC(=N\N)/C(C)=N/N=C(C)/C(C)=N/N=C(C)/C(C)=N/N	73351202	PXLFHHWLMMHRSA-OBCBRKHSSA-N	278.364	1.329	30	1	CDEF	
COc1c(O)cc2c(c1O)C(=O)C(O)=C(C)C2=O	73166839	VWIDUBDZAIURAO-UHFFFAOYSA-N	250.206	1.317	30	1	CDEF	
CC[C@@H](C)[C@H](C#CC(=O)OC)O/C=C/C(=O)OC	49088553	XYFKMAQLMNKBLE-OJLMFNQTSA-N	254.282	1.281	30	1	CDEF	
CCN1C(=O)CC[C@H]1C(=O)NCc1ccccc1C#N	95565846	KPYQTDDDXREZJU-ZDUSSCGKSA-N	271.320	1.185	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CC(=O)C(C)=C3[C@H](O)[C@H]12	238773889	FSVHIIPNYZDPPR-GLABPDNMSA-N	262.305	1.390	30	1	CDEF	
C=C1CC[C@@H]2[C@@H](/C=C(\C)[C@H](O)C[C@H]1O)OC(=O)[C@H]2C	238754038	LLPYDSMSNNUQCD-RLFMMHOESA-N	266.337	1.572	30	1	CDEF	
O=C(CC12C[C@@H]3C[C@H](C1)CC(C(=O)O)(C3)C2)NO	95588745	HQVXYQKYHGVBAW-RFZWMSCOSA-N	253.298	1.553	30	1	CDEF	
CCCCCCCCC[C@H](O)C[C@@H](O)[C@H](O)C(=O)OC	238774395	RMZHRCHXTBTPGS-MJBXVCDLSA-N	290.400	1.773	30	1	CDEF	
NC1=C(Br)C2=NCCc3c[nH]c(c32)C1=O	14585438	GVEOMNJXMUCGMT-UHFFFAOYSA-N	266.098	1.121	30	1	CDEF	
C[C@@H](Nc1ncc(C(=O)NO)cn1)c1ccncc1	166685151	UYQRPBKIKYLDGQ-MRVPVSSYSA-N	259.269	1.164	30	1	CDEF	
N#Cc1ccccc1N=c1ccnc(Nc2cn[nH]c2)[nH]1	1857619094	XNTQFPZAWDZKSE-UHFFFAOYSA-N	277.291	1.980	30	1	CDEF	
NC(=O)[C@H](CSCCS)Cc1ccccc1	27647588	BOBLPDROWNYCOP-NSHDSACASA-N	255.408	1.994	30	1	CDEF	
O=C(O)[C@@H]1CC2(CN1C(=O)CCS)SCCS2	27994128	XKDQUWAFDDSFQJ-ZETCQYMHSA-N	293.435	1.168	30	1	CDEF	
CC(=O)NC1=CNC(=C2C=C(C)C(=O)C(C)=C2)C=N1	104173787	FSGMZLCKFNKKQH-UHFFFAOYSA-N	257.293	1.325	30	3	CDEF	
CCCc1cc(C2=N[C@H](C(=O)NO)CO2)ccc1F	26840643	JJWSFEZNPGCVQQ-NSHDSACASA-N	266.272	1.429	30	1	CDEF	
C[C@@H]1CCC2=C(CO)C(=O)C[C@@H]3[C@H]([C@@H]21)[C@]3(C)CO	34522879	VLGRNQGKSPLWPJ-ZENKMJSXSA-N	250.338	1.539	30	1	CDEF	biogenic,in-vitro
O=C(O)C[C@@H](/N=C/c1c[nH]c2ccccc12)C(=O)O	40380425	ULPMTJNGMQNSKD-LBMJDHPKSA-N	260.249	1.515	30	1	CDEF	
O=C1C=C[C@]2(OC(=O)c3ccccc3)CCO[C@@H]2C1	40392488	AWTQPQNEEIQTNJ-HIFRSBDPSA-N	258.273	1.900	30	1	CDEF	
C=CC[C@@]1(O)C[C@@H]2C[C@H](C(C)(C)O)OC2=CC1=O	238757708	PQDCOKRPDKAYGB-MRCXROJRSA-N	252.310	1.326	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)C3=C(C)C(=O)C[C@@H]3[C@@H](O)[C@H]12	238763805	GGHIIBMYRQUBKR-JWLDIGEISA-N	262.305	1.390	30	1	CDEF	
C[C@H](CS)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1	1857631761	XFVAHOYBWXJSDW-GMSGAONNSA-N	269.322	1.200	30	1	CDEF	
C=C1C(=O)O[C@H]2C3=C(C)[C@@H](O)C[C@@H](O)[C@@]3(C)CC[C@@H]12	13486606	VRHFGDDYTIJYIX-CTFUPSTPSA-N	264.321	1.326	30	1	CDEF	in-man
C=CCNC(=S)N/N=C/c1cncc(Br)c1	169338349	JQCXMUAJGXZNNL-MKMNVTDBSA-N	299.197	1.828	30	1	CDEF	
CC1=CC[C@H](O)[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]2CC1	2356392756	NVMYBXMBRSFQGR-FTWLFHFGSA-N	266.337	1.813	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)COc1ccccc1	2356386454	JGYXBLQOTOCYRH-PMPSAXMXSA-N	298.386	1.525	30	1	CDEF	
C[C@H](N)N=C(C(=O)O)c1nc2ccc(C(=O)O)cc2s1	2356411768	YSSMUTBQWPYTBZ-RXMQYKEDSA-N	293.304	1.173	30	1	CDEF	
CCOc1ccccc1[C@H]1CN=C(/N=C(\O)OC)N1	27710514	AUNRPCRRCFPQJS-SNVBAGLBSA-N	263.297	1.646	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]12	28004556	ZVLOPMNVFLSSAA-GSNHZRAGSA-N	262.305	1.246	30	1	CDEF	in-vitro
CC(C)=CCC[C@](C)(O)[C@@H]1CC(=O)C(CO)=C[C@@H]1O	2356648978	VVFRCGYFPGXPDJ-SNPRPXQTSA-N	268.353	1.352	30	1	CDEF	
C=C(C)C#CC1=C[C@H](O)[C@@H]2O[C@]2(CC=C(C)C)[C@H]1O	2356688266	UAAPCPSYCUMTPM-YHUYYLMFSA-N	260.333	1.722	30	1	CDEF	
O=C(CCC1CCN(C(=O)Cc2ccccc2)CC1)NO	71318984	HSGKLPFPSWMYDW-UHFFFAOYSA-N	290.363	1.753	30	1	CDEF	
C=C1[C@H](O)[C@@H](O)[C@H](C(C)C)[C@H]2C[C@@H](C)[C@@H](O)C[C@H]12	238773610	DFYIKKVNOBCCJO-KUXHGULKSA-N	254.370	1.573	30	1	CDEF	
O=C(Nc1ccc(Cl)cc1)OCC1=CC(=O)C(=O)CO1	957608724	KNDOFVVUBZXSIJ-UHFFFAOYSA-N	295.678	1.941	30	1	CDEF	
Cn1cc[n+](COCC2CCCCC2)c1/C=N/O	5764934	TZWZRRWSJYZVDA-UHFFFAOYSA-O	252.338	1.675	30	1	CDEF	
CC(C)C(C)(C)NCC(=O)N1[C@H](C#N)CC[C@@H]1C#N	13687431	WBAKYEAKKMPAGK-TXEJJXNPSA-N	262.357	1.417	30	1	CDEF	
C/C(=N\OCC(=O)OCCN(C)C)c1ccc(F)cc1	169344784	QRHZGYIWDOJESE-LFIBNONCSA-N	282.315	1.671	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@H](C)[C@@]1(O)C=CC(=O)[C@@]21C	2040401	LLQCRTZROWMVOL-QJLGLGQJSA-N	262.305	1.390	30	1	CDEF	
CC(C)N(C(=O)C12[C@H]3C4[C@@H]1[C@@H]1C4(C#N)[C@@H]3C12C#N)C(C)C	102956373	JKMMPESTJKFHEJ-YIDHUQTBSA-N	281.359	1.787	30	1	CDEF	
N/C(=N\N=C\c1cc([N+](=O)[O-])ccc1O)c1ccncc1	28569510	HHPBVRUGDZEEPD-LZYBPNLTSA-N	285.263	1.435	30	1	CDEF	
CCCCC/N=C(\O)CC/N=C(\O)[C@@H](O)C(C)(C)CO	59207637	HWNKKPMQPCHGBA-GFCCVEGCSA-N	288.388	1.859	30	1	CDEF	in-vitro,metabolite
CCOC(=O)C1=Cc2cc([N+](=O)[O-])ccc2CC1=O	27199029	WGOKDRZEGBPOAL-UHFFFAOYSA-N	261.233	1.667	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)NC1CCCCC1	2356845627	OGTAPNLWPSAEHA-YCPHGPKFSA-N	289.423	1.962	30	1	CDEF	
CC#CC#C/C=C1/C=C[C@@]2(C[C@@H](OC(C)=O)CO2)O1	238733621	DHCRCTPXDITURB-YGTTZKIMSA-N	258.273	1.532	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3[C@@H](O)C[C@H](O)[C@]3(C)C[C@@H]12	238731628	BPUNWVGCTMEMKQ-MOYPTQPESA-N	266.337	1.262	30	1	CDEF	
CCC1=C(O)C(=O)c2c(O)c(O)c(CC)c(O)c2C1=O	238748255	HBNDOLPTCUJEGY-UHFFFAOYSA-N	278.260	1.967	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2C(C)=CC(=O)[C@@H]1O	238754633	OUPKJRAFJRTDMN-JZEMPJKHSA-N	262.305	1.390	30	1	CDEF	biogenic
C=CCSC[C@H](NC(=O)c1ccc(O)cc1)C(=O)OC	1857544576	KFAOLSCJBCIIFH-LBPRGKRZSA-N	295.360	1.583	30	1	CDEF	
C=C(COC(=O)c1ccc2c(c1)OCO2)C(=O)OC	1772598893	MONHIQHRQKJYOX-UHFFFAOYSA-N	264.233	1.301	30	1	CDEF	
Cn1cc[n+](COC/C=C/c2ccccc2)c1/C=N/O	5764930	LOCSPVYGOQOOIN-VMPITWQZSA-O	272.328	1.808	30	1	CDEF	
O=C(NO)[C@@H]1COC(c2ccc(Br)cc2)=N1	13474927	UWNPCBMUACWJFQ-QMMMGPOBSA-N	285.097	1.100	30	1	CDEF	
COc1ccc(-c2ccc(C(=O)N=C(N)N)o2)cc1	13642671	YSQLWMBTZIJXLV-UHFFFAOYSA-N	259.265	1.369	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C(C)[C@H](O)C[C@@H]3O)C[C@H]12	1857540137	XCGRJSZSZBYZRC-VEPFAGFCSA-N	264.321	1.326	30	1	CDEF	
N#Cc1c(N)n(COCc2ccccc2)c2ncnc(N)c12	6464	YTHRSHSTGFVDHT-UHFFFAOYSA-N	294.318	1.642	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	3894281	NGPDZEACIWDCKX-PYCMFWNTSA-N	264.321	1.470	30	1	CDEF	in-man
C=C[C@@H]1C[C@](C)(CO)CC1=C(CO)[C@@H]1COC(=O)C1	2356323860	FLNOAXNYNKMHMJ-ZETOZRRWSA-N	266.337	1.433	30	1	CDEF	
O=C[C@H](O)CCNC(=O)c1cccc(Cl)c1Cl	100601332	JSBFXHLYXRCRJS-SSDOTTSWSA-N	276.119	1.673	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H]1C[C@H](C)[C@@]3(CC[C@]4(C)O[C@@]243)O1	2356726810	WWMKGNAOKOGFLP-NWPLGXAWSA-N	262.305	1.583	30	1	CDEF	
C[C@@H]1C[C@@H](O)CC2=C1C(=O)[C@H]1[C@@H](CCN3CCC[C@H]13)O2	238735544	WNDBXOYUMYCREE-ACVJOUTJSA-N	277.364	1.484	30	1	CDEF	
N#CCN1CCC(c2nnn3cnc4[nH]ccc4c23)CC1	1772616545	RUIODDZTHWJZKT-UHFFFAOYSA-N	281.323	1.309	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@]2(C)[C@H](O)CC1=O	13321048	RARZBOWMYCHUMB-NCKKOEOZSA-N	264.321	1.614	30	1	CDEF	in-man
CC1=CC(=O)C[C@]2(C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@@]12O	2356385761	ZEJMFSMFHZMJCC-BRIGZHOFSA-N	264.321	1.614	30	1	CDEF	
CCNc1cc(-c2nc(C/N=C(/S)NC)n[nH]2)ccn1	26275037	HSFRNMLXXJZHGW-UHFFFAOYSA-N	291.384	1.304	30	1	CDEF	
C[S@@+](CCc1ccccc1)CC[C@H](N)C(=O)O	28259614	LZFVPKBHWZBWSF-YVEFUNNKSA-O	254.375	1.279	30	1	CDEF	
CC(=O)C1=C(C)[C@@](C)(OCCc2ccccc2)NC1=O	27314595	AWHRFAJWQNYEDR-MRXNPFEDSA-N	273.332	1.997	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]12	2356641092	ZMFCIMWRPFSUCY-VVSAWPALSA-N	264.321	1.733	30	1	CDEF	
CCCCCCCCNS(=O)(=O)N[C@H]1CCOC1=O	44146010	ROLJQVHWYDKSAF-NSHDSACASA-N	292.401	1.086	30	1	CDEF	
CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@H](O)[C@@H]2CO	238772403	AIXQTGFSNZUXLM-YDHLFZDLSA-N	250.338	1.992	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)C(=C(C)CC[C@H]3O)[C@@H](O)[C@H]12	238782049	BAZYDGQVNZJSDR-JRUNUNTISA-N	264.321	1.326	30	1	CDEF	
CC#Cc1nc2[nH]c(O)nc(NCc3ccccc3)c-2n1	587953807	RWPOJXQWLYRICL-UHFFFAOYSA-N	279.303	1.994	30	1	CDEF	
CC(C)(C)C(=O)N1CCN([C@@H](C#N)c2cccnc2)CC1	13728986	AIFRPOVILWOZEW-AWEZNQCLSA-N	286.379	1.837	30	1	CDEF	
CC(=O)[C@@H]1CO[C@H](OCC2=C(C)CCC2=O)[C@H]1C	2356324849	UQYFJJRVYCPYQI-BHYNMZESSA-N	252.310	1.880	30	1	CDEF	
O=[S@]1NC(Cc2cc3ccccc3s2)=NO1	34371934	MIADPTCEUAWQSV-INIZCTEOSA-N	252.320	1.956	30	1	CDEF	
C/C=C/C#CC#C/C=C/C=C\[C@H](CCO)OC(C)=O	238758868	XUKMJXPJQROFGG-QYLAJOFJSA-N	258.317	1.996	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C[C@@H](O)[C@H](O)[C@@]3(C)C[C@H]12	95913982	ZFCRHGITKWEXDY-MNEKPCMISA-N	266.337	1.262	30	1	CDEF	biogenic,in-vitro
CCCCCCCCCNC[C@@H]1OC[C@H](N)[C@@H]1O	1857645587	INVNYKXGJNTVNO-IHRRRGAJSA-N	258.406	1.414	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(CO)=C/[C@@H](O)[C@H]12	4098002	WMFCEEAYDCXJCA-MRPJSKIDSA-N	264.321	1.494	30	1	CDEF	biogenic,in-vitro
CC(C)C(=O)O/N=C1/CC2(CCN(C)CC2)O[C@@H]1C	13741170	ULZABXOAZXMNSS-DHVNXZJSSA-N	268.357	1.815	30	1	CDEF	
CC(C)(C#N)NC(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2	14948859	LQRSXZPMVCAXFW-RRHJKOLHSA-N	275.396	1.948	30	1	CDEF	
CCCCCNC(=O)[C@@H]1C(=O)N(O)C(=O)c2ccccc21	204599525	BFTSTMIKYFDXSX-GFCCVEGCSA-N	290.319	1.448	30	1	CDEF	
N#Cc1ccc(/C=C/C(=O)CCN2CCOCC2)cc1	27442182	SHJJCHBXLULEGJ-AATRIKPKSA-N	270.332	1.863	30	1	CDEF	
CC1(C)C(=O)c2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@@H]1O	26262123	GCAOSSJTNGLAQZ-HOCLYGCPSA-N	298.342	1.805	30	1	CDEF	
CC1(C)Nc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@@H]1O	26975670	BFAJIYCXJZWXMB-GJZGRUSLSA-N	285.347	1.787	30	1	CDEF	
CC#CC#CC#CC=C[C@@H]1CCCO[C@@H]1OC(C)=O	2356611187	NURYUQXBYDVVSK-HZPDHXFCSA-N	256.301	1.889	30	1	CDEF	
NC(=S)N/N=C1\CCSc2cc(F)c(F)cc21	84727969	ZZBPBPQRJFCQGP-RIYZIHGNSA-N	273.333	1.998	30	1	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)[C@@H](C)CC[C@H]3O[C@]32C[C@H]1O	238782491	DFHRWBZCTUSIET-BBZRCZKMSA-N	252.354	1.880	30	1	CDEF	
CCCCCCCCNC(=O)n1ccc(=O)[nH]c1=O	95589697	APIANRWBTKJTPG-UHFFFAOYSA-N	267.329	1.455	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@@]2(C1)[C@H](C)C[C@H](O)C[C@H]2CO	1857551755	VXIFBNCRGNJZJE-NIFZNCRKSA-N	254.370	1.721	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]2[C@@H](C)C(=O)C[C@@H]12	13326735	ZAPNUFCAIXITRW-DYVAAKBRSA-N	264.321	1.326	30	1	CDEF	in-man
C/C(=N\OC[C@H](O)CNC(C)(C)C)c1ccc(O)cc1	169325862	YTRJPRQPSMDIBJ-SWEABUAFSA-N	280.368	1.882	30	1	CDEF	
C#CCN1CC(=O)N(c2c(C)cccc2C)C1=S	22386	ADXXTCBRIQADAX-UHFFFAOYSA-N	258.346	1.870	30	1	CDEF	
C=C1C[C@@H](CC(=O)[C@H](C)C[C@H]2CC(=C)C(=O)O2)OC1=O	1624167	UXCJVXKXMQTIFR-ZHAHWJHGSA-N	278.304	1.715	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC(=O)/C(C)=C/CC[C@@]1(C)O[C@@H]21	101621848	MZDVWXBIIWIBTB-BPWSPTIZSA-N	262.305	1.941	30	1	CDEF	
CC(C)[C@H](N)C(=O)N[C@H](C#N)Cc1c[nH]c2ccccc12	49089628	YBEJKUIYNZOLLK-WFASDCNBSA-N	284.363	1.702	30	1	CDEF	
C=C1CC[C@@H]2[C@@H](/C=C(\C)[C@H](O)C[C@@H]1O)OC(=O)[C@H]2C	238737341	LLPYDSMSNNUQCD-PVAXTFPHSA-N	266.337	1.572	30	1	CDEF	
C/C(=N\NC(=S)N1CCOCC1)c1cccc(O)c1	1857648154	JDMXEWGYJINPLE-GXDHUFHOSA-N	279.365	1.323	30	1	CDEF	
O[C@]12CO[C@@H](Cc3nccc4c3[nH]c3ccccc34)[C@H]1O2	1772643366	QNBBBKBWIARAPH-IMJJTQAJSA-N	282.299	1.745	30	1	CDEF	
N#CN/C(=N\[C@@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(N)nc1	13600722	IGOWUPPVYHMIRR-HOSYDEDBSA-N	270.340	1.691	30	1	CDEF	
CN1CCN(/C=N/N=C(\C=N\O)c2ccc(F)cc2)CC1	8445157	INUFOHADAFDARY-HGAGMUQNSA-N	291.330	1.266	30	1	CDEF	
CC1=C2C[C@@H]([C@@](C)(O)CO)CC[C@]2(C)C=CC1=O	207302017	YUFPPXLSFYVMFY-GLQYFDAESA-N	250.338	1.992	30	1	CDEF	
C#CC[N@+]12CCc3cc(OC)c(OC)cc3[C@@H]1[C@@H](CO)C2	1857536861	KEAWLKGAXIJRQB-JEBQAFNWSA-N	288.367	1.373	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)oc1ccccc12	103241375	XXXKMISLCHRAID-UHFFFAOYSA-N	253.261	2.000	30	1	CDEF	
CC(C)C1=CC2=C(CO)C(=O)C[C@@H](O)[C@]2(C)CC1	66111528	ARYHWGXGRJYLNK-HUUCEWRRSA-N	250.338	1.992	30	1	CDEF	
CC(=CCC(=O)O)CC[C@]12O[C@H]1[C@@H](O)C(C)=CC2=O	2356719304	ULDXJEZSBHJNBZ-MELADBBJSA-N	266.293	1.215	30	1	CDEF	
CC1=CC[C@@H]2[C@](C)(CC1=O)C[C@@H](O)[C@@]2(O)C(C)(C)O	2356793490	HGXIUSBHSULDLH-QHSBEEBCSA-N	268.353	1.185	30	1	CDEF	
C[C@]12C=CC3=C[C@H](CO)C[C@H](O)[C@@H]3[C@]1(C)C(=O)C=CO2	2356835701	KUIUVKRUEXQWDJ-UHELNEPMSA-N	276.332	1.350	30	1	CDEF	
CNc1nc(NC)nc(N/N=C/c2ccc(C=O)cc2)n1	40915400	KRSAUYFSTGCCJU-FRKPEAEDSA-N	285.311	1.214	30	1	CDEF	
CC1(C)CC(=O)C2=C(C[C@H]3C[C@@H](C(C)(C)O)O[C@@H]3[C@H]2O)O1	238750222	DZAJOXRUACGTEM-LDZXTUBUSA-N	296.363	1.318	30	1	CDEF	
CC1=C[C@H]2C3=C(C)C(=O)O[C@@]3(O)C[C@H](C)[C@H]2CC1=O	523041525	JJCJJRFUZMOHDO-DOKDZLDGSA-N	262.305	1.740	30	1	CDEF	biogenic
CCCCCN/C(N)=N/N=C/c1c[nH]c2ccc(=O)[nH]c12	13741873	GFTNLJUJJXRKKK-GIJQJNRQSA-N	288.355	1.285	30	1	CDEF	
COC(C[C@@H]1O[C@@H]1[C@H](O)COCc1ccccc1)OC	13879061	IKXIJQLLZLAPIQ-VNHYZAJKSA-N	282.336	1.341	30	3	CDEF	
CO[C@H]1C(=O)CC[C@@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C	14618775	NESRXFGQJARQNM-CWVYHPPDSA-N	296.363	1.378	30	1	CDEF	endogenous,world
CC1=CC2=C(COC2=O)C(=O)[C@@]23CC(C)(C)C[C@@]12O3	15193839	GAHRBGRFTWEZNA-CABCVRRESA-N	260.289	1.697	30	1	CDEF	
O=c1n(/N=C/c2ccccc2)c(=O)n2n1[C@H]1C=C[C@H]2CC1	102953739	CXWIGQCGZYLJJW-MUEVSNKISA-N	282.303	1.140	30	1	CDEF	
COC(=O)[C@@H](N/C(C)=C1\C(=O)C=C(C)OC1=O)C(C)C	103208950	FFQBMIOJCWAKSM-ZKQHCESOSA-N	281.308	1.077	30	1	CDEF	
CNC(=O)N1C[C@H]2C[C@@]23C1=CC(=O)c1ccccc13	27736362	CSHGMRUQIOVYMH-RFAUZJTJSA-N	254.289	1.680	30	1	CDEF	
CCCC[C@H](C)C=C[C@@H](O)[C@H]1C(=O)OC(=CC(=O)O)C1=O	2356702771	SVIYZIDHCVJJFM-OPQQBVKSSA-N	296.319	1.440	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)CC[C@@]3(C)C[C@@H]3[C@H](O)[C@H]12	49525632	QMSDSSJNVXCRON-WTGWBGFISA-N	278.348	1.572	30	1	CDEF	
CCNC(=S)N/N=C1\C(=O)N(C)c2ccc(C)cc21	40951545	YJRKSVRSWHPYJL-PTNGSMBKSA-N	276.365	1.160	30	1	CDEF	
N#Cc1cc(-c2nc3c(N)ncnc3[nH]2)ccc1N	587248569	BKDGQDAORWUHBJ-UHFFFAOYSA-N	251.253	1.056	30	1	CDEF	
CC1=CC(=O)[C@@]2(CN1C)NCCc1c2c(C(C)C)nn1C	962915222	GZJCNBFSYQTXOC-MRXNPFEDSA-N	288.395	1.303	30	1	CDEF	
C#CC(=O)[C@H](C#N)C(=O)Nc1ccc(C(F)(F)F)cc1	169714968	QTUUBMGLEZJDAH-JTQLQIEISA-N	280.205	1.986	30	1	CDEF	
O=C(CCCC(=O)NCCc1ccccc1)NO	103275236	MNMBNWINDLRVJD-UHFFFAOYSA-N	250.298	1.021	30	1	CDEF	
C[C@@H]1C[C@@H]2OC(=O)C[C@@H]2C[C@]2(C)[C@H](O)[C@@H]3O[C@H]3[C@@H]12	2356427404	YXFABSNZCFIHIF-WUXWLFNRSA-N	252.310	1.112	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@H]([C@@H](C)C[C@H]12)[C@H](O)CC[C@@]3(C)O	2356439554	VFLQIGPZQYBWKD-GZBLMVHKSA-N	266.337	1.262	30	1	CDEF	
CC1=CC[C@H](C(C)C)[C@H](O)[C@@H]2O[C@]2(C)C[C@@H](O)[C@H]1O	2356463254	UOUMJKKOPWRYPB-SPJHXALWSA-N	270.369	1.239	30	1	CDEF	
C=C(CCC(=O)OC)[C@@H]1CC[C@@](C)(O)[C@@H]1COC(C)=O	2356632064	DJOAZNNGUQNQSY-GZBFAFLISA-N	284.352	1.836	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3[C@H](O)C[C@@](C)([C@]2(C)C[C@H]1O)[C@]31CO1	2356637908	KJKDVAAIVMZYPO-KSSRBEKFSA-N	266.337	1.011	30	1	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)C(=CC(=O)C[C@H]2C)C[C@H]1O	2356758892	OKRYKYJCBYINPF-KAOXEZKKSA-N	250.338	1.847	30	1	CDEF	
CCCCCCCCCC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O	66258553	OMRHAMJXOJCJAO-AJNGGQMLSA-N	273.417	1.572	30	1	CDEF	
O=C1C=C(CC(C(=O)O)C(=O)O)C(=O)c2ccccc21	40951454	QHEACYVQNLNUBE-UHFFFAOYSA-N	274.228	1.168	30	1	CDEF	
N#CCNC(=O)[C@@H]1CCCC[C@H]1CSc1ncc[nH]1	13680828	LORFRANTNDOBNU-WDEREUQCSA-N	278.381	1.948	30	1	CDEF	
Cc1ccc(C2=C3CS(=O)(=O)OC[C@]3(C)OC2=O)cc1	169343892	BZLODSAURQMJTR-AWEZNQCLSA-N	294.328	1.424	30	1	CDEF	
O=C1C=CC(O)(CCNC(=O)/C=C/c2ccccc2)C=C1	205189427	GBKHYRFDRRJFQO-VOTSOKGWSA-N	283.327	1.632	30	1	CDEF	
CCNC(=O)[C@H](C)[C@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	1617142	VIVAYDMPIRHVDB-XOQXNNNFSA-N	291.391	1.991	30	1	CDEF	
C=CCCCC[C@H](O)[C@@H]1O[C@H]1[C@H](O)C#CC#CC#CC	2356407662	HMFCXRLNWPJANM-YVSFHVDLSA-N	272.344	1.252	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]34O[C@@H]3CC[C@H](C)[C@]4(C)C[C@]12O	2356653962	MTWJZPQSLLTADW-PWIIZWMBSA-N	264.321	1.567	30	1	CDEF	
C=C(C)[C@@H]1C[C@@H]2O[C@@]2(C)[C@@H](O)CCC2=C[C@H]1OC2=O	2356815154	CPFLMSNETHBDAH-KBRXKUPHSA-N	264.321	1.733	30	1	CDEF	
N#Cc1ccc(-c2cc(N3CCNCC3)nc(N)n2)cc1	40952685	GXPQVRIHPFBPOG-UHFFFAOYSA-N	280.335	1.007	30	1	CDEF	
CC1(C)OB(c2ccc(COCN)c(F)c2)OC1(C)C	957558475	GSJRKNMWEZLWLC-UHFFFAOYSA-N	281.136	1.558	30	1	CDEF	
C[C@@H](/N=C(\NC#N)Nc1cc[n+]([O-])cc1)C(C)(C)C	13600745	IJGFZWWPWOGNOQ-SNVBAGLBSA-N	261.329	1.593	30	1	CDEF	
CCCCCC[C@H]([C@H](C)O)n1cnc2c1NCN[C@@H]2C=O	169729301	CGESHRANVGJAJL-YNEHKIRRSA-N	294.399	1.988	30	1	CDEF	
CC1=C(SCCO)C(=O)c2c(O)cccc2C1=O	96282274	ZRRLXKVXYXMANX-UHFFFAOYSA-N	264.302	1.771	30	1	CDEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@](C)(O)[C@H]2O[C@@H]12	257659561	YFDIAFVTFRYMNI-WAMUIGSASA-N	268.353	1.447	30	1	CDEF	endogenous,in-man
CN/C(=N/C#N)NCCCCc1ccc(CN(C)C)o1	28955623	CWBHHMFRECVXSM-UHFFFAOYSA-N	277.372	1.310	30	1	CDEF	
COC1=C/C(=C2\NNC=C2C(=O)c2ccccc2)C(=O)C=C1	104030346	IPFBGKGSPKKPDZ-DTQAZKPQSA-N	294.310	1.784	30	3	CDEF	
C=C(C#CC1=C[C@H](O)[C@H](OC)[C@@H](O)C1=O)CCC=C(C)C	2356718048	JKVHMQFXNMEOSL-XIRDDKMYSA-N	290.359	1.538	30	1	CDEF	
CC(C)C(=O)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C	29390354	QXLQSJHPUAIFAV-UONOGXRCSA-N	288.347	1.903	30	1	CDEF	
CC(C)[C@H]1[C@@H]2C(=O)O[C@@H]1C[C@]1(C)[C@@H]2[C@@H]2O[C@H]2[C@@]12CO2	2356868589	XDNCUJZDDZETRU-NSOPIRHZSA-N	264.321	1.376	30	1	CDEF	
CC(=O)OCc1[nH]c2c(c1C)C(=O)C(C)=C(N1CC1)C2=O	27106693	FACHMNGHUNXEDE-UHFFFAOYSA-N	288.303	1.355	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H](O)[C@@]3(C)CC[C@H]12	85889152	QPXLDBMZJNDASA-ZOUAZZMLSA-N	262.305	1.535	30	1	CDEF	in-man
CCNc1nc(Cl)nc(N(N=O)C(C)(C)C#N)n1	238762870	KOMHFWQNZJOMLK-UHFFFAOYSA-N	269.696	1.747	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)/C=C(/C)CC[C@H]1O	488467	KNEQPJSDSYNUHP-CDRDUATBSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
N#Cc1ccc(-c2c(NCc3ccccn3)c(=O)c2=O)cc1	1772617453	VLNGTMDYLBNKBZ-UHFFFAOYSA-N	289.294	1.828	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H](O)[C@H]3[C@@H](OC(=O)[C@@H]3C)[C@@H]12	13116534	YMUOZXZDDBRJEP-PAPVNZJLSA-N	262.305	1.390	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC(=O)[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	13325719	VTEZUHQBNNPFRI-BOWTYGHESA-N	262.305	1.390	30	1	CDEF	
CCOC(=O)[C@@H]1CC(=O)C=C(OC(=O)C2CC2)C1	13836349	LTAQEJVORRDKTA-SECBINFHSA-N	252.266	1.366	30	1	CDEF	
CC[C@H](C)C1=C(C)C2=CC(=O)C[C@H](O)[C@]2(O)CO1	2356334291	CUFDODOOVIBUNP-ULSRQLJBSA-N	252.310	1.328	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@](O)(C(C)C)[C@@H](O)[C@H]12	2356418984	CUHWMIOLJCBKOH-YTFOTSKYSA-N	254.370	1.862	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@H](C)[C@H](O)C[C@@H]3O	2356519205	SAODDFTVLOJHHI-CYYPCZLNSA-N	264.321	1.182	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C[C@H](O)C3=C(C)C[C@H](O)[C@@H]12	2356718267	PHEJDEZIDONUKJ-DUBDDPSESA-N	262.305	1.246	30	1	CDEF	
O=C(CCC[C@@H]1CC(C(=O)NO)=NO1)Nc1ccccc1	64475310	UEAYJSWSIWVBEA-LLVKDONJSA-N	291.307	1.446	30	1	CDEF	
C=C1[C@@H](O)C[C@@H](O)[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	238737227	RSHFOSHJAVRJTP-NLRWUALESA-N	254.370	1.862	30	1	CDEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@H]2O[C@H]12	104375518	YFDIAFVTFRYMNI-LKUTUIMVSA-N	268.353	1.447	30	1	CDEF	in-man
C=CC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@@H]2C#N)CCCC1	28457296	XRSXFIGDFPLGOG-FVCCEPFGSA-N	259.353	1.573	30	1	CDEF	
C=C(C)[C@@H](O)Cc1cc(C(=O)OCC)cc(O)c1O	2356624490	FBWJQVPCOKDVIM-NSHDSACASA-N	266.293	1.754	30	1	CDEF	
C[C@]12C[C@@H]3O[C@@H]3[C@]3(C)C(=O)O[C@@H](C=C4COC(=O)C=C41)[C@H]23	2356679593	YESVFYJUFXNDLO-ATHRHMJPSA-N	288.299	1.135	30	1	CDEF	
CCCCCCC(=O)NC1=CC(=O)[C@H]2CCCN12	2356715846	UFVWSJNNLNZLOT-LLVKDONJSA-N	250.342	1.962	30	1	CDEF	
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@]4(CC2)N(C)CC[C@]314	31904992	WUEBBEBFAHKHAP-BZSNNMDCSA-N	297.354	1.853	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(CO4)[C@]3(O)C[C@H]12	238752805	UFRJLTNQNNHRPM-BBIZWXPBSA-N	264.321	1.568	30	1	CDEF	
N#Cc1cccc2nc([C@@H]3CSCC(=O)N3)[nH]c12	587043844	NXNBIGDQNNXHNA-VIFPVBQESA-N	258.306	1.339	30	1	CDEF	
O=C1N/C(=C\C(=O)C(F)(F)F)Nc2ccccc21	957611477	OXQZZAPUYMVDJF-UITAMQMPSA-N	256.183	1.815	30	1	CDEF	
CC1=CC(=O)C2=C(C)CC[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@@]12O	13325171	HRDKPHGABXKGQR-HMYIPDOQSA-N	262.305	1.535	30	1	CDEF	
S=C(N/N=C\c1ccccn1)N[C@H]1C[C@H]2C=C[C@H]1C2	101714838	FDGNWURDHJXDAX-VAQBLRFSSA-N	272.377	1.844	30	1	CDEF	
CCOC(=O)/N=C1\NCCN1Cc1ccc(Cl)nc1	103207015	JHIRVXUMDQGXLP-UHFFFAOYSA-N	282.731	1.653	30	1	CDEF	
CC1=C2C[C@]3(C)[C@H](C)[C@H](O)C[C@@H]4O[C@@]43C[C@@H]2OC1=O	2356533918	DTFLWGYQSOHSGD-HGIRQSAYSA-N	264.321	1.567	30	1	CDEF	
C=C1C(=O)O[C@H](C2=C(C)C(=O)C[C@H]2O)[C@@H]1CCC(C)=O	85916779	AOWOLSRNDJUAJJ-QKCSRTOESA-N	278.304	1.104	30	1	CDEF	biogenic
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3[C@H](O)C[C@](C)(O)[C@@H]3C[C@H]12	257568578	VNPALOJXXXSTCR-BQVODAHPSA-N	264.321	1.182	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C=CO[C@H]1C	587413074	PPDVHKSMFRPWPJ-BJOHPYRUSA-N	273.288	1.783	30	1	CDEF	
O=C(O)c1ccccc1/C=N/NC(=S)NC1CC1	13352514	IDEFRDUKKLKAFH-NTUHNPAUSA-N	263.322	1.345	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC=C(CO)[C@]1(O)CC=C(C)[C@H]21	13325978	SBDNSRXBOGYUOH-SFDCQRBFSA-N	262.305	1.104	30	1	CDEF	
CO[C@]12C[C@]34O[C@@H]3CC[C@@H](C)[C@]4(C)C(=O)C1=C(C)C(=O)O2	2356397959	KUOOZGVTOMLISP-RUWKRLTJSA-N	292.331	1.749	30	1	CDEF	
CC[C@H](C)C1=C(C)C2=CC(=O)C[C@@H](O)[C@]2(O)CO1	2356334289	CUFDODOOVIBUNP-PELMWDNLSA-N	252.310	1.328	30	1	CDEF	
C=CCN(CC)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN	29042897	NYOJDMQJBPXCHG-GXTWGEPZSA-N	264.394	1.999	30	1	CDEF	
C[C@@H]1C[C@@]23C4=C(O)C(=O)[C@@H]([C@@H]1O)[C@H]2CCCN3CC=C4	2356554172	LQUZYVCOLUCFCX-RYQNPAGMSA-N	275.348	1.419	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](C)[C@@H]3[C@H](O)[C@H]12	2356717432	RFBYGVGDYMSKTD-AKBQCOOWSA-N	262.305	1.246	30	1	CDEF	
O=C1C=CC=C/C1=C\NNC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2	263591186	LJSZJOYPTHYFJC-MXMUKZBDSA-N	287.388	1.499	30	3	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(O2)C(=O)C=CN[C@@H]1C	587402541	YZANRSBXPIDNJV-PSLIRLAXSA-N	272.304	1.356	30	1	CDEF	
C=CCN1C(=O)S[C@H](Cc2nc3cncnc3[nH]2)C1=O	587037948	BBVXOLJUQOGTAT-MRVPVSSYSA-N	289.320	1.145	30	1	CDEF	
O=C(NO)c1cnc(NC2(c3cccc(F)c3)CC2)nc1	166610975	JBMRMRYRCKHJKU-UHFFFAOYSA-N	288.282	1.836	30	1	CDEF	
O=C1C=CC(=C2NNC(=S)N2Cc2ccco2)C=C1	104027341	NPTHUXVNXRSNOY-UHFFFAOYSA-N	273.317	1.381	30	3	CDEF	
O=C1C=C(Nc2ccc(F)cc2)C(=O)c2cnncc21	28881169	OKXSIDLVLRNHIV-UHFFFAOYSA-N	269.235	1.991	30	1	CDEF	
CC1(C)C[C@@H]2[C@H]3C[C@@](C)(C=C(O)C3=O)[C@H](O)[C@@H](O)[C@H]21	2356704107	HLOLZJQTBAHVLG-IZBOFSRLSA-N	266.337	1.421	30	1	CDEF	
C=C[C@](C)(O)C[C@H](O)C=C(C)CC[C@@H](O)C(C)(C)O	2356734537	VKUXRLCJNXHDAW-NFAWXSAZSA-N	272.385	1.533	30	1	CDEF	
CCCCCCCCN[C@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	36349042	LKPDQDJZDVIQEG-VQJWOFKYSA-N	273.417	1.428	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CC[C@@](C)(O)[C@]3(O)C[C@H]12	238786604	WEHLZWJUGYFTKK-KYHCNFOCSA-N	266.337	1.406	30	1	CDEF	
C[C@@H]1C=C(CC=CCC#CC#CC#CCO)C(=O)O1	2356399574	ZGKQPJRZFFMQMR-CQSZACIVSA-N	254.285	1.197	30	1	CDEF	
C=CCOc1cccc(C(=O)OC[C@@H](O)CNC(C)C)c1	25972956	LRJZIDRWIUUDOT-AWEZNQCLSA-N	293.363	1.767	30	1	CDEF	
C[n+]1ccccc1[C@@H]1CCCC/C1=N/NC(N)=S	100571154	RUWVOGUYRTZNEA-BXSDCGNMSA-O	263.390	1.358	30	1	CDEF	
C/N=C(\S)n1nc(/N=C/c2ccccc2)nc1N	101271550	HHDKVWBZKHJSMM-VGOFMYFVSA-N	260.326	1.375	30	1	CDEF	
COC(=O)/C=C\[C@H]1CCC2=C/C(=N/N=C(N)N)CC[C@@]21C	28766936	SJAVAPXDNJPLHM-OHFQWCLUSA-N	290.367	1.482	30	1	CDEF	
CCC#CCOC(=O)[C@H](C)NC(=O)c1csc(CC)n1	82070855	OBQVOQPPFIRPEC-JTQLQIEISA-N	294.376	1.780	30	1	CDEF	
C[C@@H]1OC(=O)C=C2C3=C(OC(C)(C)CC3)C(=O)C(=O)[C@@H]21	80118832	AAFKZINCWOVPRV-WRWORJQWSA-N	276.288	1.469	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H]4O[C@@H]4[C@@H](O)[C@]3(C)C[C@H]12	263614876	XPNBRTWIMIGGMT-BCCQQTHMSA-N	264.321	1.279	30	1	CDEF	in-vitro
C=CCOc1ccc(OC)cc1OC[C@@H](O)CNC(C)C	169321251	FWDXFEPWZFFHCG-ZDUSSCGKSA-N	295.379	1.998	30	1	CDEF	
COC(C[C@H]1O[C@H]1[C@@H](O)[C@@H](C)OCc1ccccc1)OC	13879078	SUCMYWUMZFCVRZ-XABYNWHXSA-N	296.363	1.729	30	3	CDEF	
O=N[C@H](Cc1cccc([N+](=O)[O-])c1)C(=O)NCCS	169727907	AAYHGPCYCTYEQD-SNVBAGLBSA-N	283.309	1.318	30	1	CDEF	
O=C1C=CC(=CNNC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)C=C1	104017634	SHFPLYPUPSMISF-OBJOEFQTSA-N	289.404	1.723	30	3	CDEF	
CNC(=O)C[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	26978674	QASUAZHMVZXVGM-SMDDNHRTSA-N	274.320	1.310	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(CO)=CC[C@@H]12	2356617380	BIWFCYHZMKXRAY-UONOGXRCSA-N	264.321	1.496	30	1	CDEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)[C@H](O)[C@@H](O)C[C@@H]2C	2356721784	OCZNKZTZGZPZCU-PJDGIUQASA-N	250.338	1.846	30	1	CDEF	
CO[C@H]1CCc2c1[nH]c1c2C(=O)C(C)=C(N2CC2)C1=O	27105295	RTWIJJQPNQKKBP-VIFPVBQESA-N	272.304	1.617	30	1	CDEF	
CC(C)(C)C(=O)OC[C@H]1O[C@H](OCC2CC2)C=CC1=O	71295328	VDARDMILWJACHZ-OLZOCXBDSA-N	282.336	1.853	30	1	CDEF	
CC1=C(C)C(=O)c2c(nc(CC(C)(C)[N+](=O)[O-])n2C)C1=O	40845195	OPQKJNDATKNCTQ-UHFFFAOYSA-N	291.307	1.733	30	1	CDEF	
Cn1cccc1C(=O)/C=C/c1ccc2c(c1)B(O)OC2	195519569	RQBDUSJMEVOSGY-FNORWQNLSA-N	267.093	1.139	30	1	CDEF	
N#Cc1ccc(OCc2nc3c(N)ccnc3[nH]2)cc1	587191829	YJYNDJADMRYFFQ-UHFFFAOYSA-N	265.276	1.991	30	1	CDEF	
C=CC[C@@](C)(N)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	587257580	GYSNZTQMIGRKPM-GFCCVEGCSA-N	281.337	1.560	30	1	CDEF	
C=CCNC(=O)N(O)C[C@H]1COc2ccccc2O1	13740104	YGOIPFAJNMBAKQ-JTQLQIEISA-N	264.281	1.413	30	1	CDEF	
O=[N+]([O-])c1cnc(/N=C(\O)CN2CCCC2)s1	25779007	QLTUUPBHTGXLOY-UHFFFAOYSA-N	256.287	1.735	30	1	CDEF	
C=C(C)[C@@H]1C[C@]2(C)[C@H](C)CC[C@H](O)[C@]2(O)C[C@@H]1O	2356792932	GZAFUWYKGDETNO-MNQBEEPXSA-N	254.370	1.862	30	1	CDEF	
CN(C)c1cc(-c2ccccc2)oc1C(=O)N=C(N)N	28822458	WITGXRVNEOLCPH-UHFFFAOYSA-N	272.308	1.426	30	1	CDEF	
C[C@H]1C(=O)C2=C(C[C@](C)(CO)C2)[C@](C)(O)C12CC2	38766002	YGFFPRMOBZCYOE-FZZIBODNSA-N	250.338	1.825	30	1	CDEF	biogenic,in-vitro
N#Cc1ccc(-c2ccccc2C[S@@](=O)CC(N)=O)cc1	73296926	MSMSRCOQSFJWBN-NRFANRHFSA-N	298.367	1.959	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C/C(C)=C\CC[C@@]1(C)O[C@H]21	43510957	DAIIXEWQEXVGNA-OKSPISFVSA-N	264.321	1.733	30	1	CDEF	
C=C1CCN([C@@H](C)C(=O)OC)S(=O)(=O)c2ccccc21	13661115	MLIUGWYEBRHPBP-NSHDSACASA-N	295.360	1.656	30	3	CDEF	
N#CCC(=O)N1CC[C@]12CCN(c1ncnc3[nH]ccc13)C2	169698963	LXGHRYUICAKWBN-HNNXBMFYSA-N	296.334	1.053	30	1	CDEF	
C=C(CO)[C@@H]1C[C@@]2(C)C(=CC(=O)C[C@@H]2C)C[C@H]1O	1857590822	OKRYKYJCBYINPF-BSLXNSKLSA-N	250.338	1.847	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccncc2=O)[C@@H]1O	3784720	XVWYWFIIMGWOOS-CABCVRRESA-N	297.314	1.236	30	1	CDEF	
O=C1C=C[C@@]23C[C@@](O)(COC2=C1)Cc1cc(O)c(O)cc13	2356466940	XMTOUJKBZBHALW-CVEARBPZSA-N	286.283	1.066	30	1	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)[C@H](C)CC[C@@H]3O[C@@]32C[C@@H]1O	2356473390	DFHRWBZCTUSIET-DBWOOVFOSA-N	252.354	1.880	30	1	CDEF	
COC1=CC(=O)C([C@]2(C)OC=C(C)C2=O)=C(C)C1=O	2356801652	QTXFUTOATGTAAH-AWEZNQCLSA-N	262.261	1.247	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)/C(C)=C/CC[C@@]1(C)O[C@H]21	31861912	RZUCCKARTVHQBW-RCOKYBRUSA-N	264.321	1.733	30	1	CDEF	
COc1ccc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)cc1	195519683	NODKFYMUAABNAJ-YCRREMRBSA-N	294.115	1.809	30	1	CDEF	
O=C1C(SCCO)=CC(=O)c2c(O)cccc21	96282275	HEROAEFXCLXLPQ-UHFFFAOYSA-N	250.275	1.381	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)[C@@]2(C)C=O	238734814	QGZCYNADBJNZQP-XTELSCJUSA-N	250.338	1.536	30	1	CDEF	
CCOC(=O)[C@H](C#N)C(=N)[C@@H]1C(=O)O[C@@H]2CCCC[C@H]21	618011844	NSIFGZRFYPOALF-GWOFURMSSA-N	278.308	1.441	30	1	CDEF	
CO[C@H]1CN(Cc2cccc(C#N)c2)[C@H]2COC[C@@H]12	299842339	MIHFYCOBLIAZRR-ILXRZTDVSA-N	258.321	1.404	30	1	CDEF	
N#Cc1cc2nc(C[C@H]3COCCO3)[nH]c2cc1C#N	586910185	NBXHNBXDPMVMQF-NSHDSACASA-N	268.276	1.264	30	1	CDEF	
N#Cc1cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)ccc1O	587187712	JGMNUTVKBVUSCE-UHFFFAOYSA-N	287.242	1.341	30	1	CDEF	
C=CCOc1cc(OC)ccc1OC[C@@H](O)CNC(C)C	169321249	YFJRJFJNGPKNHO-ZDUSSCGKSA-N	295.379	1.998	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@H](O)CC[C@@]1(C)O[C@@H]21	5492704	CYFISOCVANBOKW-WHRXGGIHSA-N	264.321	1.733	30	1	CDEF	
Cn1c(NN)nc(-c2ccc(Cl)cc2)c(C#N)c1=O	6523618	RLEQEKFZVMOWIK-UHFFFAOYSA-N	275.699	1.258	30	1	CDEF	
CCCc1cc(C2=N[C@H](C(=O)NO)CO2)cc(O)c1OC	26940975	IFXOAAYWRQJVSP-JTQLQIEISA-N	294.307	1.004	30	1	CDEF	
CCN(CC)CC#CCN1C(=O)C[C@H](c2ccccc2)C1=O	28092183	JRMWVTUADFJHPB-MRXNPFEDSA-N	298.386	1.874	30	1	CDEF	
C=C1C=C[C@H]2[C@H](CC[C@@H](C)[C@H]2O)[C@H]1C(=O)CCO	2356593022	VERHFCHINWYQLU-FUQNVFFISA-N	250.338	1.703	30	1	CDEF	
C=C(C)C#C[C@@H]1C[C@@H]2O[C@H](C(C)(C)O)C[C@]23O[C@@H]3[C@H]1O	2356722967	UZRDNRMSDRDSPO-OESZSGQSSA-N	278.348	1.013	30	1	CDEF	
C[C@]1([C@H](OC(=O)c2cccc3ccccc23)C(N)=O)CO1	222842519	WFELRYQTJNDKES-CZUORRHYSA-N	285.299	1.639	30	1	CDEF	
COc1cc2c(cc1OC)/C(=N/NC(N)=S)CC2	40913606	FSAMKWKEPMEVOL-NTEUORMPSA-N	265.338	1.187	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)C=C[C@@](C)(O)[C@H]21	238769984	UUSVHHVJDOGVCH-FCNPYSRZSA-N	264.321	1.182	30	1	CDEF	biogenic
CC(C)(O)[C@@H]1CC[C@@]2(C)CCC[C@]3(CO3)[C@]2(O)[C@@H]1O	1772633223	KTXCFWRLMIZJIH-YXRJLALLSA-N	270.369	1.219	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)CNCCNc1ccccc1	13522752	WSKQLVLFGCDMSH-AWEZNQCLSA-N	272.352	1.203	30	1	CDEF	
COc1cc(/C=N/Nc2ncnc3[nH]ncc23)ccc1O	14946155	HRLCKXAUZJCJAZ-FZSIALSZSA-N	284.279	1.513	30	1	CDEF	
N#Cc1c(-c2cccs2)[n+]([O-])c2ccccc2[n+]1[O-]	58494102	DGDXXRSWSXDMQQ-UHFFFAOYSA-N	269.285	1.707	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](C)[C@@H]3[C@H](O)[C@@H]12	2356717433	RFBYGVGDYMSKTD-ARXJSDHVSA-N	262.305	1.246	30	1	CDEF	
CC(NCCCN1CCOCC1)=C1C(=O)C[C@H]2[C@@H]1C2(C)C	2356739674	SEPHTEPBLLALDK-BBRMVZONSA-N	292.423	1.817	30	1	CDEF	
CC1=CC(=O)[C@H](O)[C@@H](C)[C@]12CC[C@H]([C@](C)(O)CO)C2	85968278	DQOOWVDEQWNBKX-BJBXXJATSA-N	268.353	1.042	30	1	CDEF	in-man
N=C(NO)N/N=C/c1c(Cl)cccc1[N+](=O)[O-]	40475023	OYHJXHILNUZEDN-NYYWCZLTSA-N	257.637	1.085	30	1	CDEF	
CC1(C)C[C@@H](O)C2=C(O1)c1ccccc1C(=O)C2=O	40764481	QIUKBJVEYYJXJX-SNVBAGLBSA-N	258.273	1.723	30	1	CDEF	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@H]3[C@@H](O)C[C@@]2(C)C(=O)C=C1	238775906	CHAXDCUKALGGBK-MRGKNVTGSA-N	262.305	1.390	30	1	CDEF	
C/C=C/C(=O)C1=C(OC)O[C@](C)(/C=C/C=C\[C@H](C)O)C1=O	238787757	SDJFAZYNJXZUJT-MUAGBULFSA-N	292.331	1.841	30	1	CDEF	
O=C1C=C(NCCCN2CCCC2)c2ccccc2C1=O	473145126	BFDAKVLPROGVKV-UHFFFAOYSA-N	284.359	1.868	30	1	CDEF	
O=C(CCCS)N[C@@H](Cc1ccccc1)C(=O)O	653700758	YHQDGJURZXSGBX-NSHDSACASA-N	267.350	1.509	30	1	CDEF	
CN/C(N)=N\c1nc(-c2ccc(CNC(C)=O)o2)cs1	13605963	KYELKFNWHXKVPZ-UHFFFAOYSA-N	293.352	1.205	30	1	CDEF	
O=C1[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1N=C1CCCCC1	169342848	JCNDJRBSMNGKTD-KKOKHZNYSA-N	260.293	1.245	30	3	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)CCC	2356319710	ZULSJSWGYSXEHR-AGIUHOORSA-N	272.414	1.212	30	1	CDEF	
CC1=C[C@@]2(CC1=O)[C@@H](O)[C@H](C(C)C)[C@@H](O)C[C@H]2C	2356326452	XBWCLRXIMHVQNH-VEESAYDSSA-N	252.354	1.926	30	1	CDEF	
CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)C1=CCCCO1	26970264	RDRNNJUYAZRIDC-LLVKDONJSA-N	295.335	1.194	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](C=O)C[C@@H](O)[C@@H](O)[C@H]2C	62611915	YIGYYGXJIDAEOF-ZAQNNHEOSA-N	252.354	1.926	30	1	CDEF	in-man
NCC[C@@H]1CN/C(=N/c2ccc(Cl)cc2Cl)N1	66167127	NPOMJEOEXJIVSG-MRVPVSSYSA-N	273.167	1.891	30	1	CDEF	
C=C(C)[C@]1(O)O[C@@H]2[C@H](C[C@H](O)[C@@H]3O[C@]32CC=C(C)C)C1=O	2356616555	XPXSAYHDFXLORU-MFKRADDTSA-N	294.347	1.094	30	1	CDEF	
CC(=O)OCCC(C)=CC(=O)N[C@@]1(C)OC(C)=C(C)C1=O	2356722618	LNXFKXGYRFJRIN-HNNXBMFYSA-N	295.335	1.612	30	1	CDEF	
C#CCN1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)OC	73196413	MTDSQUFNQXBRPP-HNNXBMFYSA-N	268.316	1.701	30	1	CDEF	
CC1=C2[C@H](O)[C@H](C(C)C)CC[C@]2(C)[C@@H](O)[C@H](O)C1=O	139567383	GBGWCKDCBLAKEA-KTDXIVQUSA-N	268.353	1.041	30	1	CDEF	
C=CC[C@]1(C[C@H](O)C(C)(C)O)C=C2OCOC2=CC1=O	96903799	VONUNFAGLHFGLJ-DZGCQCFKSA-N	280.320	1.426	30	1	CDEF	
CCNC(=O)CCc1nc2cc(C#N)c(C#N)cc2[nH]1	587231238	UPEDVNUWEKRCBX-UHFFFAOYSA-N	267.292	1.375	30	1	CDEF	
CC#C[C@](O)(C(=O)O[C@H]1CCCN(C)C1)C1=CC=CCC1	5601245	OJQQONOUYPXIHS-DOTOQJQBSA-N	289.375	1.655	30	1	CDEF	
C=CCc1oc(N)nc1-c1ccc(P(=O)(O)O)o1	169321423	GIHKXVUJZIQTPE-UHFFFAOYSA-N	270.181	1.048	30	1	CDEF	
CN(C)C[C@@H]1CN/C(=N\C(=O)Nc2ccccc2)O1	6371997	WCTPNQRMPUQCIY-NSHDSACASA-N	262.313	1.125	30	1	CDEF	
N=C1NC(=Nc2cccc(O)c2)NC2(CCCCC2)N1	1857654931	YSCLWMBZHYWGBZ-UHFFFAOYSA-N	273.340	1.757	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)C(C)=CCC[C@@]1(C)O[C@@H]21	253798286	RZUCCKARTVHQBW-MJDBTJCESA-N	264.321	1.733	30	1	CDEF	
CNC(=S)N/N=C(\C)c1ccc(OC)cc1O	102846143	FPZBHJNCBMQKKI-NTUHNPAUSA-N	253.327	1.219	30	1	CDEF	
N#CC1=[n+]2c(nnc3cc(Cl)ccc32)=C2C=CC=C[C@H]21	28640494	JJJKUBLGXSYPOO-SNVBAGLBSA-N	279.710	1.381	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2	59817427	MYUBWXIRYYRNNG-UHFFFAOYSA-N	265.272	1.312	30	1	CDEF	
CC1(C)C(=O)CC[C@@]1(C)C1=CC(=O)[C@@](C)(O)CC1=O	2356562093	NQMWMLKBLQXTIN-GJZGRUSLSA-N	264.321	1.601	30	1	CDEF	
N#CCc1cc(Cl)c2c(c1)[C@@]1(O)C(=C2)C=C[C@H]1O	2356714659	FXSJXHBMLMIZOI-KGLIPLIRSA-N	259.692	1.921	30	1	CDEF	
CC(=O)O[C@@H]1CC(=O)C(=O)C(C)=CC(C)(C)[C@@](C)(O)C1	2356796626	NJNSCSVIBSMPIF-ABAIWWIYSA-N	282.336	1.574	30	1	CDEF	
N#Cc1cnc(C#N)c(NCc2ccc(N)cc2)n1	95594184	CAQNPUDBKVWUIK-UHFFFAOYSA-N	250.265	1.414	30	1	CDEF	
C/C(=C\O[P@](=O)(O)OP(=O)(O)O)CS	299841299	ZCEZGYYLNXMMLA-DUXPYHPUSA-N	264.132	1.046	30	1	CDEF	
C=CCSC1=CC(=O)C(NCCCN(C)C)=CC1=O	1857538569	VRYJQTRAAXINPB-UHFFFAOYSA-N	280.393	1.367	30	1	CDEF	
C=CCO/N=C/C1=C(O)[C@H](C(=O)OC)C(C)(C)CC1=O	13544428	RSSCJKWRXIKDNE-OXFWXOROSA-N	281.308	1.775	30	1	CDEF	
CC1(C)CC(=O)C(/C=N/CCCN2CCOCC2)=C(O)C1	13776717	ATFURPGMTUAVLU-SFQUDFHCSA-N	294.395	1.981	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)CCC1=O	2356389433	VESUKDMAKCGNIQ-IHRRRGAJSA-N	262.305	1.701	30	1	CDEF	
CCN1CCN(/C(S)=C2/C=CC(=O)C(OC)=C2)CC1	100474289	ONRLBVHEOBAAMG-SDNWHVSQSA-N	280.393	1.435	30	1	CDEF	
C/C=C/C=C/C(O)=C1/C(=O)[C@](C)(O)C(=O)C(C)=C1O	101514415	JSSFRHLBNRCOAQ-QKAXFWGASA-N	264.277	1.666	30	1	CDEF	
N#CCc1cc(Cl)c2c(c1)[C@]1(O)C(=C2)C=C[C@H]1O	2356714661	FXSJXHBMLMIZOI-ZIAGYGMSSA-N	259.692	1.921	30	1	CDEF	
C[C@@H]1C[C@H]2O[C@@]23[C@@H]1[C@H]1[C@@H](CC(=O)[C@@]3(C)O)C1(C)C	39079034	OZJVHMLGFANRRV-DTBVDKMNSA-N	250.338	1.776	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(C=CC(=O)O1)[C@@]2(C)O	72106694	CGZLTZGSGDYFIY-JISBIHODSA-N	278.304	1.117	30	1	CDEF	
C=C1[C@@H](O)CCC(=C)[C@H](O)C[C@@H](C(=C)C)C[C@@H]1O	238759783	QVMGKSVFLSTTEO-BARDWOONSA-N	252.354	1.948	30	1	CDEF	
C[C@@H]1Oc2ccc(C#N)cc2C=C1C(=O)NC1CCNCC1	299841345	ZIHYYBGIQVZKRM-NSHDSACASA-N	297.358	1.591	30	1	CDEF	
CCCCN(CC)CCCCC(=O)N(O)CCC(=O)O	473109208	QYIWEQHQVAVZIO-UHFFFAOYSA-N	288.388	1.971	30	1	CDEF	
N#CN/C(=N\[C@@H]1C[C@@H]2CC[C@H]1C2)Nc1ccc(N)nc1	13737416	IGOWUPPVYHMIRR-JFGNBEQYSA-N	270.340	1.691	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=O)C=C[C@]3(C(C)=O)C[C@H]12	15215578	WTESJDVPXJINCQ-HKCMKHECSA-N	260.289	1.599	30	1	CDEF	
CC(C)(O)[C@@H]1CC[C@]2(C)C=CC(=O)C(CO)=C2C1	2356399521	YAZSZCYPPHOKJR-MEBBXXQBSA-N	250.338	1.992	30	1	CDEF	
C[C@@H]1CCC[C@]2(CC3=C(CO2)C(=O)[C@@](C)(O)[C@@H](O)C3)O1	2356401381	BKSQJYOLLWNPIP-WNPSNZDDSA-N	282.336	1.073	30	1	CDEF	
CN(C)C1CSC(C#N)(C(=O)NC(C)(C)C)SC1	103190159	BEYBZSVNZNNQAZ-UHFFFAOYSA-N	287.454	1.531	30	1	CDEF	
O=C1C(O)=CC=C/C1=C\NNc1ccccc1[N+](=O)[O-]	104035006	MVKNPXLPMYKOJK-CMDGGOBGSA-N	273.248	1.976	30	3	CDEF	
CCCn1c(C)c(CO)c2c1C(=O)C=C(OC)C2=O	26975538	GUNCHEJXIUJSTD-UHFFFAOYSA-N	263.293	1.608	30	1	CDEF	
CC1=CC[C@H]([C@](C)(O)CC=C[C@@H](CO)C(=O)O)CC1=O	2356530747	KACVMEMFQAZWRF-SLEUVZQESA-N	282.336	1.302	30	1	CDEF	
C=C[C@@](C)(O)C[C@H](O)/C=C(\C)CC[C@@H](O)C(C)(C)O	35786108	VKUXRLCJNXHDAW-CGJGQCBQSA-N	272.385	1.533	30	1	CDEF	
C[N+]1(CC#CCOC2=NOCC2)CCc2ccccc2C1	34802224	LQZNTGPKVYAYSA-UHFFFAOYSA-N	285.367	1.943	30	1	CDEF	
CCCC[C@@H](C#CC(=O)OC)O/C=C/C(=O)OC	49088549	UTONHELWURZURG-USKTWTLRSA-N	254.282	1.425	30	1	CDEF	
CCOC(=O)/C=C/C1=CC(=O)c2c(O)ccc(O)c2C1=O	40504316	UOSFJFSHCHADTN-ZZXKWVIFSA-N	288.255	1.523	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@](C)(O)[C@@H]1C=C[C@](C)(O)[C@H]21	238736672	SZCYFRYSKNGMRA-CJIRXYIGSA-N	264.321	1.182	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12	238736366	ZAPNUFCAIXITRW-CPQQZAPXSA-N	264.321	1.326	30	1	CDEF	
Nc1ncc(/C=C2\COc3ccccc3C2=O)cn1	653878743	CSEIYAXDQGWMCR-BJMVGYQFSA-N	253.261	1.718	30	1	CDEF	
C#CCOc1ccc(-c2nc3c(O)ncnc3[nH]2)cc1	587564809	XDLLQLWNYOIGEL-UHFFFAOYSA-N	266.260	1.738	30	1	CDEF	
N#Cc1cc(Cl)c2[nH]c([C@]3(N)CCOC3)nc2c1	587247612	UWZUSXAPLRIXCD-LBPRGKRZSA-N	262.700	1.662	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC(=O)C(=C)[C@@H]1CC[C@@](C)(O)[C@H]21	5842418	XIHCVBVVFAUGQX-KVUDVHCYSA-N	262.305	1.390	30	1	CDEF	
COC(C[C@@H]1O[C@H]1C(=O)COCc1ccccc1)OC	12727123	RJAOZECOXVGCNY-ZFWWWQNUSA-N	280.320	1.549	30	3	CDEF	
C=CCN(CC=C)[C@H]1Cc2cccc3[nH]c(=O)n(c23)C1	13452366	ICPOJMTVQMOION-ZDUSSCGKSA-N	269.348	1.928	30	1	CDEF	
C=CCOc1ccc(-c2ncc(C(=O)O)c(O)n2)cc1C#N	1857615570	BWOPXVFTRTWQET-UHFFFAOYSA-N	297.270	1.984	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@H](O)[C@H]2C1	2356330775	AHHXXSUWYCRPQZ-ZHZXCYKASA-N	268.353	1.654	30	1	CDEF	
CC(C)NC(=O)C1(C#N)SCC(N(C)C)CS1	103191958	OLFXEBZIZYIZGJ-UHFFFAOYSA-N	273.427	1.141	30	1	CDEF	
O=C1C=CC=C/C1=C\NNC(=S)N[C@H]1C[C@@H]2C=C[C@@H]1C2	100493092	LJSZJOYPTHYFJC-QTZUMAHLSA-N	287.388	1.499	30	1	CDEF	
N#Cc1cc(O)cc(-n2nnc(-c3ccccn3)n2)c1	28528122	DSZRQMSNAGUUDN-UHFFFAOYSA-N	264.248	1.302	30	1	CDEF	
CC1=CC(=O)C[C@@]2(C)C=C3OC(=O)C(CO)=C3C=C12	2356476464	JOUWMMWCDZYSMY-HNNXBMFYSA-N	258.273	1.581	30	1	CDEF	
CC1=C(N)C(=O)[C@]2(C(=O)C1=O)[C@H](C)CC[C@@H]2C(C)C	2356848752	PIGBFRXBCWBHTG-FFIJEWMLSA-N	263.337	1.629	30	1	CDEF	
CC1=C(O)C(=O)[C@]2(O)C[C@H]3CC(C)(C)[C@H](O)[C@H]3[C@]12C	38213300	BDEAXAAAVNORJQ-PZYGVSLXSA-N	266.337	1.565	30	1	CDEF	
CCCCCCCCC[C@H](O)[C@@H](CO)NC(C)=O	136254167	LSHNOWHTVSWJPP-KGLIPLIRSA-N	259.390	1.985	30	1	CDEF	
CCOC(=O)c1cn(C[C@H]2CO2)c2ccc(F)cc2c1=O	96909066	NDJZCUCMBZYPEB-JTQLQIEISA-N	291.278	1.716	30	1	CDEF	
CC[C@]1(C)C/C(=N\NC(N)=S)c2cc(O)ccc2O1	98082018	AAVGKVUUOZEYML-QQFZQELXSA-N	279.365	1.881	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3CC(=O)[C@H](O)[C@@]3(C)C[C@H]12	238752042	RSIRJQBBTRXQHY-USGJNCQESA-N	264.321	1.470	30	1	CDEF	
OCC#Cc1ccc2nnc(-c3ccc4c(c3)OCO4)n2c1	653760725	SYWIZVSBZZWVLO-UHFFFAOYSA-N	293.282	1.469	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnc(N)c(N)n1	587910472	CJIKQGXPZANNRR-UHFFFAOYSA-N	274.711	1.703	30	1	CDEF	
Cc1c(O)ccc2c1[C@@]1(CCC[C@@H]1C#N)N[C@H](C(=O)O)C2	963492883	TVQBLHMMIPPKAY-WQGACYEGSA-N	286.331	1.819	30	1	CDEF	
N#Cc1ccc(NC(=O)[C@@H](C#N)C(=O)C2CC2)cc1	13513390	GSSLQBZZKKOMAF-LBPRGKRZSA-N	253.261	1.616	30	1	CDEF	
COC1=CC(=O)c2cc(C)c(CC(C)=O)c(O)c2C1=O	14490945	RIWGIEFVKUXYEN-UHFFFAOYSA-N	274.272	1.741	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@H]([C@@H](C)C[C@H]12)[C@H](O)CC[C@]3(C)O	2356439553	VFLQIGPZQYBWKD-GSLCGWKGSA-N	266.337	1.262	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3[C@H](CC(C)=O)O[C@@H]3C[C@H]12	238764821	AYISIGODMBIKBM-ZJUCDMOJSA-N	264.321	1.877	30	1	CDEF	
O=C1c2cccc(O)c2C(=O)c2c(O)cc(/C=N/O)cc21	473154670	KATCGHKJLIXAQE-OMCISZLKSA-N	283.239	1.681	30	1	CDEF	
C=C(Cl)CSC1=CC(=O)C(NC[C@@H](C)O)=CC1=O	1857753948	QRXQPJWRLDGBJD-MRVPVSSYSA-N	287.768	1.362	30	1	CDEF	
COC(=O)CC[C@H]1CC(C)(C)C=C(C(=O)OC)C1=O	1772639791	BJYNSMVYRLUIMN-VIFPVBQESA-N	268.309	1.654	30	1	CDEF	
CC(C)OCC1=CS(=O)(=O)c2ccccc2C1=O	27989661	ABNAEQZUMVTVHD-UHFFFAOYSA-N	266.318	1.966	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	7997965	YMUOZXZDDBRJEP-ZVFRIGBMSA-N	262.305	1.390	30	1	CDEF	
O=C1C[C@H]2[C@H](C(=O)C=Cc3ccccc3)[C@H](O)C=C[C@@H]2O1	2356435780	ORIGEOXWTMPZQD-JJAZEVLHSA-N	284.311	1.748	30	1	CDEF	
N#Cc1ccc(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)cc1Cl	28704373	CKRSOSWQJZKJNR-MNOVXSKESA-N	291.694	1.113	30	1	CDEF	
Cc1c(C(=O)N=C(N)N)cnn1-c1cccc2ncccc12	27886000	QFKUIEOWXKLDTC-UHFFFAOYSA-N	294.318	1.143	30	1	CDEF	
CN1C=CC(=O)[C@H](O)[C@@H]1c1ccccc1Br	72136179	QQJXKFWLKZAYNV-RYUDHWBXSA-N	282.137	1.879	30	1	CDEF	
CC#CC#CC#C/C=C/C=C/[C@H](COC(C)=O)OC(C)=O	238751210	RHJDVJNWVZRHNY-QKFZMWQNSA-N	284.311	1.624	30	1	CDEF	
N#Cc1ccccc1SCc1nc2c[nH]c(=N)[nH]c-2n1	586964641	IQKXHMBNDOXEMI-UHFFFAOYSA-N	282.332	1.881	30	1	CDEF	
COC1=C/C(=C/NN2CCCCC2)C=C([N+](=O)[O-])C1=O	12473478	GVFJUTJNCYVFQF-MDZDMXLPSA-N	279.296	1.134	30	3	CDEF	
C#CCNC(=O)C1=C[C@@H](C)[C@H](CCCO)[C@@H](OCC)O1	12482355	LBVFVAMICIVAMZ-XUJVJEKNSA-N	281.352	1.037	30	3	CDEF	
C=C(CCC)CCO[P@@](=O)(O)OP(=O)(O)O	13517738	ADHYNPHVFKRHCC-UHFFFAOYSA-N	274.146	1.959	30	1	CDEF	
Cc1c(C#N)ccc(-n2c(O)c3n(c2=O)CC[C@H]3O)c1C	169719892	JVKADVPZKSPTFS-GFCCVEGCSA-N	285.303	1.270	30	1	CDEF	
CC(=O)C=Cc1coc2cc(O)c(O)c(C(=O)O)c2c1=O	2356409326	GBELALWYKXWUTF-UHFFFAOYSA-N	290.227	1.505	30	1	CDEF	
COC(=O)/C(O)=C/C(=O)/C=C(\O)c1ccccc1OC	101528547	UQWSSOBMGXYYND-OXAWKVHCSA-N	278.260	1.778	30	1	CDEF	
C[C@]1(O)C[C@@H]2CC(=O)C3=CCCN4CCC[C@]32[C@]4(O)C1	2356417834	NRCKHAVZPRFWJU-DANNLKNASA-N	277.364	1.221	30	1	CDEF	
CC1(C)Nc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O	26975665	BFAJIYCXJZWXMB-CABCVRRESA-N	285.347	1.787	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnc(C(N)=O)nc1	587908425	VGRKDYHYUNETCJ-UHFFFAOYSA-N	287.706	1.637	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)/C=C(/C)CC[C@@H]1O	5816883	KNEQPJSDSYNUHP-OYMVKDHSSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
NC(N)=NC(=O)c1ccc(-c2cc(F)ccc2F)o1	13642691	RJRBYRCXEMSVIR-UHFFFAOYSA-N	265.219	1.638	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@@H]12	13326733	ZAPNUFCAIXITRW-MLVVMLAESA-N	264.321	1.326	30	1	CDEF	in-man
C#CCN[C@H]1CCc2ccc(OC(=O)N(C)C)cc2C1	13492303	HDMFPUCTKDEZMR-AWEZNQCLSA-N	272.348	1.827	30	1	CDEF	
N#Cc1cccc(Nc2nc3[nH]cnc3c(=O)[nH]2)c1	13726293	RXGMEHOWSFEEQO-UHFFFAOYSA-N	252.237	1.261	30	1	CDEF	
CC(=O)OC[C@@H]1O[C@@H](C#CC(C)(C)C)C=C[C@@H]1OC(C)=O	7991930	OVHXIQPFJRNNRC-ILXRZTDVSA-N	294.347	1.854	30	1	CDEF	
CC=CC=CC1=C(CO)[C@H](O)[C@@H]2O[C@@]2(CC=C(C)C)C1=O	2356447453	SVKLXDWXEIAYRT-XIRDDKMYSA-N	290.359	1.845	30	1	CDEF	
C=C(C(C)=O)[C@H](C)CO[C@@H]1OC[C@@H](C(C)=O)[C@@H]1C	2356501577	GHCKVZSVLOKTII-ZLBRTTDGSA-N	254.326	1.982	30	1	CDEF	
CCCCCCCC(O)=C1C(=O)[C@H]2C[C@H](O)CN2C1=O	2356819592	FDANLUXVNFWMSL-WDEREUQCSA-N	281.352	1.704	30	1	CDEF	
O=C(/C=C/c1ccccn1)NCCCCCC(=O)NO	40380094	QVOOYKPJQVGLIJ-CMDGGOBGSA-N	277.324	1.277	30	1	CDEF	
O=C1NCCc2nc(C#Cc3ccc(F)cc3)sc21	96272989	CTWLXYWBPVKYQM-UHFFFAOYSA-N	272.304	1.968	30	1	CDEF	
N#C[C@H]1CCC[C@H]1Nc1ncnc2c(=O)[nH]ccc12	96285216	RSGDPBGFGVDKNP-PSASIEDQSA-N	255.281	1.422	30	1	CDEF	
CCOC(=O)[C@@H]1O[C@]1(C)[C@@H]1CCC[C@H]1C(=O)OC	2356284111	NYFSLFFIXQKETN-ORXSELOVSA-N	256.298	1.296	30	1	CDEF	
C#CCNC(=O)c1onc(-c2ccc(F)cc2)c1[C@@H](C)O	2356289853	BMQWOJLRFSOGGJ-SECBINFHSA-N	288.278	1.897	30	1	CDEF	
COC(=O)[C@H](C#N)C1=C(Cl)C(=O)C(C)=C(C)C1=O	101406451	KOVPECPYRFGULD-SSDOTTSWSA-N	267.668	1.280	30	1	CDEF	
Clc1cc(CO/N=C/[C@H]2CN3CC[C@@H]2C3)on1	26735777	ZGYHZZRFXSSHRE-BZNLVFMKSA-N	255.705	1.782	30	1	CDEF	
C[C@H]1CC[C@H]2[C@@H](C)C(=O)O[C@H]2[C@]2(C)C(=O)C=C[C@]12O	26503812	OYBKYXUMZIXQDT-HGIWNPJOSA-N	264.321	1.470	30	1	CDEF	
C=C(F)CN(C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN	29042741	CMSMRUGCRICBLQ-WCQYABFASA-N	268.357	1.906	30	1	CDEF	
N/C(=N\N=C\c1cccc(O)c1O)c1ccncc1	28569929	YDKPHSLLJXXTIC-LZYBPNLTSA-N	256.265	1.232	30	1	CDEF	
C[C@@H]1C(=O)C2=C([C@H](O)[C@](C)(CO)C2)[C@@]2(C)CC[C@H]12	2356739273	NZWXMRFXFZBUBR-AMPPCDIJSA-N	250.338	1.681	30	1	CDEF	
CCCCCCC=C[C@H](O)[C@H](O)[C@@H]1CCC(=O)O1	2356799501	UNHVNJZHFJHEAM-OBJOEFQTSA-N	256.342	1.940	30	1	CDEF	
COc1cccc(C(=O)C[n+]2ccn(C)c2)c1OC	26390660	RAMFGONXBJIDSN-UHFFFAOYSA-N	261.301	1.213	30	1	CDEF	
COC(=O)C1=C(C)C(=O)[C@@]2(O)c3ccccc3N(C)[C@@]12C	66148403	HTYPXGHYSDBPHL-HOTGVXAUSA-N	287.315	1.155	30	1	CDEF	
CC(C)[C@@H]1CC[C@]2(C)O[C@H]2[C@H](O)C[C@]2(C)O[C@H]2[C@@H]1O	40979705	DGXAQSCCBAJJAS-OXWFSDFCSA-N	270.369	1.479	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(O)C=CC(=O)[C@H](C)[C@@]2(C)C1	85888876	HCPHTFPXKYIWBH-RBDSIQFVSA-N	264.321	1.940	30	1	CDEF	
CC1(C)C[C@@H](O)C2=C(O1)C(=O)c1ncccc1C2=O	5741678	JTPFBOKGRLIYEO-MRVPVSSYSA-N	259.261	1.275	30	1	CDEF	
C[N+](C)(CC(=O)c1ccccc1)CC1OCCCO1	13649946	FBNQCUXIVOFMAG-UHFFFAOYSA-N	264.345	1.709	30	1	CDEF	
O=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccccc1O	1647722	WKTJNNKHTHFTNL-MHWRWJLKSA-N	280.287	1.826	30	1	CDEF	
C[C@@H]1C[C@@]23O[C@H]4C[C@@](O)(O2)C(C)(C)[C@@](C)(O4)C3=CC1=O	2356434919	JJKCMWNJRYLLKG-STVVPGRYSA-N	280.320	1.498	30	1	CDEF	
O=C1C(O)=CC=C/C1=C\NNc1ccc([N+](=O)[O-])cc1	100565193	DNVVRMPODSWGAM-CMDGGOBGSA-N	273.248	1.976	30	3	CDEF	
O=C(O)C1=C(Nc2ccc(Br)cc2)OCC1=O	101227195	CPMOTHFHMBGCBH-UHFFFAOYSA-N	298.092	1.757	30	1	CDEF	
C[C@@H](N)c1cc(-c2ccccc2O)nc(N)c1C#N	28333223	KRPSCEGMQAZBHM-MRVPVSSYSA-N	254.293	1.928	30	1	CDEF	
C#CCCCn1ncc2c(N)c(C(=O)OCC)c(C)nc21	26571847	BNWNSVFBDMBIOJ-UHFFFAOYSA-N	286.335	1.912	30	1	CDEF	
CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@@H]3O[C@H]3CCN21	2356593774	WGALLPIJABPILU-IAFLNBNSSA-N	291.391	1.235	30	1	CDEF	
C[C@@H]1CC(O)=C2C(=O)c3c(O)cccc3O[C@@]2(C)[C@@H]1O	2356649231	FDAUCSBQMOWVJY-XWKFFJDASA-N	276.288	1.939	30	1	CDEF	
[N-]=[N+]=Nc1ccc(CNc2cc(=O)[nH]c(=O)[nH]2)cc1	31870862	YXXTVUPYZYOKIO-UHFFFAOYSA-N	258.241	1.617	30	1	CDEF	
C=C1C(=O)C[C@@H]2[C@@H](C[C@@]2(C)CO)C(=C)CC[C@H]1O	238781994	JOPKITGVIQRWBI-JLNYLFASSA-N	250.338	1.847	30	1	CDEF	
Cc1ccc([C@H](CCC(=O)N(C)O)P(=O)(O)O)cc1	95552898	YBVPWURHYFIQDS-NSHDSACASA-N	287.252	1.842	30	1	CDEF	in-vitro
N#Cc1cccc(OC(=O)N2CCN(C3CC3)CC2)c1	1857598870	ZORJTHKAWROIGI-UHFFFAOYSA-N	271.320	1.837	30	1	CDEF	
CCCCNC(=O)N/C=C1\C(=O)Oc2ccccc2C1=O	5848807	WCLPQINTXCUPLM-LUAWRHEFSA-N	288.303	1.772	30	1	CDEF	
C[C@@H](O)CNC1=CC(=O)C(S[C@@H]2C=CCCC2)=CC1=O	1857640610	KJSJLWUKMLWVPE-GHMZBOCLSA-N	293.388	1.718	30	1	CDEF	
C=CCOC(=O)[C@H](C(C)=O)[C@@H](NC(=O)OC)c1ccco1	7992346	LAYPJHIPFXOLEU-NEPJUHHUSA-N	295.291	1.611	30	1	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NC1CC1	2356300556	PQTINVDQBZCSRK-NTZNESFSSA-N	265.426	1.509	30	1	CDEF	
C=CCNC(=O)c1cnc2c(cnn2CCC#CC)c1N	26575723	ZPOHUNITDKKDQD-UHFFFAOYSA-N	283.335	1.343	30	1	CDEF	
CC[C@H](OC[n+]1ccn(C)c1/C=N/O)C(C)(C)C	27558664	LZTBEXKKRYCYCO-NSHDSACASA-O	254.354	1.920	30	1	CDEF	
CCO/C(O)=N/C1=NC[C@@H]2c3ccccc3CCN12	27705685	XWTWNTHNTANLMP-GFCCVEGCSA-N	259.309	1.906	30	1	CDEF	
O=C(CS)Nc1cc(-c2ccc([N+](=O)[O-])cc2)n[nH]1	40846039	BBOUKZWQQYAVLA-UHFFFAOYSA-N	278.293	1.853	30	1	CDEF	
CC/C=C\C[C@H]1C(=O)C(C(=O)OC)=C[C@H]1CC(=O)OC	96903805	VHJDPWYXHODLTH-TUISVCKWSA-N	280.320	1.820	30	1	CDEF	
C=C(CO)[C@@H]1C[C@@]2(C)C(=C[C@H](O)C[C@@H]2C)C[C@H]1O	1857533586	DAVVJPQMLBOZPK-XFZHLKPQSA-N	252.354	1.639	30	1	CDEF	
C#CC[C@@]1(C(=O)OCC)C(=O)c2ccccc2N(C)C1=O	5831971	FBXJPBIYHAQSKH-MRXNPFEDSA-N	285.299	1.419	30	1	CDEF	
O=C1SC(S)=N/C1=C/NCCCCCCO	101713951	APFYWOFIYUNYKO-BQYQJAHWSA-N	260.384	1.529	30	1	CDEF	
COc1ccc(C(=O)C[C@H]2NC(=O)/C(=C(/C)O)C2=O)cc1	103199451	ZPKNQVASTCLEHY-JYVXZMADSA-N	289.287	1.168	30	1	CDEF	
CCOC(=O)C(=O)Nc1c(C#N)cccc1N(C)C	27858030	UAHAAAIXWPREKW-UHFFFAOYSA-N	261.281	1.126	30	1	CDEF	
CC(=O)Nc1ccc(O[C@H](C)/C(C)=N/NC(N)=S)cc1	103271172	VVZFGPAKYIHETJ-PTPOTIKZSA-N	294.380	1.621	30	1	CDEF	
CC(=O)O[C@@H]1CC[C@]23O[C@@H]2[C@H](O)C[C@H](C)[C@@]3(C)[C@H]1C(C)=O	2356465151	IJMDAZTWDAUKCA-VKUPVEMESA-N	296.363	1.462	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CCC(C)=C[C@@H](O)[C@@H]12	2356738657	YMNZWKHEJQGPIA-AAVRWANBSA-N	264.321	1.492	30	1	CDEF	
CC[C@H](C)C1=C(c2ccc(O)cc2)C(=O)N(O)C1=O	2356782404	FBARMPCBQPKRTR-QMMMGPOBSA-N	261.277	1.950	30	1	CDEF	
Cc1cc(C)cc(-c2nc(C(=O)N=C(N)N)c(C)o2)c1	40950758	BKMQGLVZHPNNMB-UHFFFAOYSA-N	272.308	1.680	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@@H](CO)CC[C@@H]12	238775585	ZRKOWOWFJSHDPD-LHWOPQQMSA-N	266.337	1.120	30	1	CDEF	
C=C1[C@H](O)[C@@H](O)[C@H](C(C)C)[C@H]2C=C(C)[C@H](O)C[C@H]12	238749145	CXHFTASPLLKBBA-QLKXBERHSA-N	252.354	1.494	30	1	CDEF	
Oc1nc(O)c2nc(C#Cc3ccccc3)[nH]c2n1	587952944	BYWYKGBBIXDKFC-UHFFFAOYSA-N	252.233	1.164	30	1	CDEF	
C[C@H](Oc1ccc(C#N)cc1)c1nc2c(O)nc(O)nc2[nH]1	587190461	JHMMUSNQDKNDSP-ZETCQYMHSA-N	297.274	1.776	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(CNC(C)=CC1=O)[C@@H](C2)C3=O	587437891	BABGZUBZNOWLRX-ZBEGNZNMSA-N	285.299	1.258	30	1	CDEF	
CC(C)Oc1ccc(-n2cc(C(=O)O)nn2)cc1C#N	1772655327	SZCGSUMYAAEZER-UHFFFAOYSA-N	272.264	1.624	30	1	CDEF	
C[C@H](CC(C)(C)C)OC[n+]1ccn(C)c1/C=N/O	5751161	PQQFMAKVKNKKRI-LLVKDONJSA-O	254.354	1.920	30	1	CDEF	
C=C(c1ccc(F)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758368	UFNQGSQRNBVCMR-SCRDCRAPSA-N	293.294	1.602	30	1	CDEF	
CC(C)[C@]1(O)CC[C@@]2(C)C=CC(=O)C3=C2[C@@]1(O)OC3	14859001	CHOJMUPUYUXNAH-RBSFLKMASA-N	264.321	1.328	30	1	CDEF	
C#C[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1	1640718	LBPIXGJWUMHEPZ-DOTOQJQBSA-N	285.343	1.145	30	1	CDEF	
C=C1C[C@@H]2OC[C@H](COC)[C@@H]2[C@H](O)C=C(C)CC[C@H]1O	2356414135	PNQDQJRAVDOZML-CQJMVSDSSA-N	282.380	1.672	30	1	CDEF	
COc1cc([C@H](C)O)c(OC)c2c1C(=O)C=CC2=O	26480045	BHMJHXGPPDMKAQ-ZETCQYMHSA-N	262.261	1.692	30	1	CDEF	
CC1([C@@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCCC1	26578467	NNVMGIFWFVGAFC-VOAKCMCISA-N	261.369	1.797	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3CC[C@]2(CO)CCC1=O	2356470920	IAMFKDDXKYZXLZ-YWGZHDIYSA-N	264.321	1.616	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@@H]1O	2356537624	ZEZFRBHOAWDOET-CPZNCEPXSA-N	266.337	1.813	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC=C(C)[C@@]1(O)[C@H]3C[C@](C)(O3)[C@H]21	38294796	LDGHSQJVMCMJNB-OFVCQEMXSA-N	262.305	1.343	30	1	CDEF	biogenic,in-vitro
N#Cc1cc(-c2nc3c(O)nc(S)nc3[nH]2)ccc1O	587188544	QBFWBUARXAZIKH-UHFFFAOYSA-N	285.288	1.591	30	1	CDEF	
NC1=CNC(=O)C1=NNc1ccc(Br)cc1	1857562917	BQTRMCKLJAFOLS-UHFFFAOYSA-N	281.113	1.147	30	1	CDEF	
N#Cc1c[nH]c2nc(N)nc(-c3ccc(O)cc3)c12	1772615580	MIUAEOAFMQTRDO-UHFFFAOYSA-N	251.249	1.784	30	1	CDEF	
C[S@@](=O)c1ccc(NC(=O)[C@H](C#N)C(=O)C2CC2)cc1	169714958	HODJUNLDOQWOKF-MPBGBICISA-N	290.344	1.481	30	1	CDEF	
O=C(NO)c1cnc(Nc2ccccc2Cl)nc1	166733570	XKHOTVFPJMKBLC-UHFFFAOYSA-N	264.672	1.993	30	1	CDEF	
O=C(c1ccccc1)N(O)CCCP(=O)(O)O	13644061	IIWMVQGECOWGCK-UHFFFAOYSA-N	259.198	1.086	30	1	CDEF	
CC1=C[C@@]2(CC1=O)[C@@H](O)[C@H](C(C)(C)O)CC[C@H]2CO	2356326747	YYZWBXPTQXUTFC-WJNVRWDZSA-N	268.353	1.042	30	1	CDEF	
COc1cccc2c1CO[C@@H]2C[C@H](O)[C@H](O)[C@H]1O[C@@H]1C	2356437459	SSAMALNYLVNQLL-FPCHLHPZSA-N	280.320	1.166	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CCC(=O)[C@@H]3[C@@H](OC(C)=O)[C@H]12	2356438267	YQURDSNGRPRTJQ-CWTGJMCFSA-N	292.331	1.651	30	1	CDEF	
C[N+]12CCC(CC1)/C(=N/OCC#CCOc1ccon1)C2	28872616	NXCKPTJICMBRCF-JQIJEIRASA-N	290.343	1.300	30	1	CDEF	
C[C@@H](C(=O)O)C(=O)N[C@H](CS)Cc1ccccc1	27859113	KNPYRNCCTABBPX-KOLCDFICSA-N	267.350	1.364	30	1	CDEF	
C[C@H]1C=C(C(=O)CC2CC(=O)NC(=O)C2)C(=O)[C@H](C)C1	2356696862	WKFXINWZNUOTKI-RKDXNWHRSA-N	277.320	1.170	30	1	CDEF	
CC(=O)C1=C2CC[C@@](O)(C(=O)O)[C@H]3C[C@@]2(CC1)CO3	2356862183	UXQDXSRFQITGMN-XBFCOCLRSA-N	266.293	1.051	30	1	CDEF	
CC1(C)C[C@H](O)C2=C(O1)C(=O)c1ccccc1C2=O	34147944	KHDNNHZLJJJVFO-JTQLQIEISA-N	258.273	1.880	30	1	CDEF	
O=C(/C=C/c1cn(CCCc2ccccc2)nn1)NO	45495273	KWDFFENTJWCQFO-CMDGGOBGSA-N	272.308	1.430	30	1	CDEF	
O=C(O)C[C@H](/N=C/c1c[nH]c2ccccc12)C(=O)O	40380424	ULPMTJNGMQNSKD-BXRZMRDGSA-N	260.249	1.515	30	1	CDEF	
N#Cc1cc(O)cc(-c2nc3c(O)nc(S)nc3[nH]2)c1	587189385	BJXDZJFXUGUAAF-UHFFFAOYSA-N	285.288	1.591	30	1	CDEF	
COc1cc(C#N)ccc1Oc1ccc2c(c1)B(O)OC2	205709467	IICDKNVMFARCJD-UHFFFAOYSA-N	281.076	1.577	30	1	CDEF	
C[C@@H]1CCCC[C@H](O)[C@H]2C[C@@H](O1)C1=C(O2)[C@@H](O)CCC1=O	2356432902	PIEPQYGMNJGUKR-JPKGWIMLSA-N	296.363	1.462	30	1	CDEF	
C=C1[C@H]2C[C@H](C[C@H]1O)[C@]2(C)C[C@@H](O)C=C(C)C(=O)O	2356324711	TZBDOZMYJQQLLN-OKWIKPQFSA-N	266.337	1.732	30	1	CDEF	
CC1(C)CC(=O)C(/C=N/[C@@H](CC(=O)O)C(=O)O)=C(O)C1	8462704	YSWASOAXOPQPTR-RQTLQMQPSA-N	283.280	1.186	30	1	CDEF	
CC#CC#CC=C1O[C@]2(CC[C@H](OC(C)=O)CO2)[C@@H]2O[C@H]12	2356429550	ZDCLDOZKWHHBMR-LCGIIJARSA-N	288.299	1.133	30	1	CDEF	
C[C@@H]1C(=O)C2=C(C=C3CC(C)(C)C[C@@H]31)C(=O)O[C@@H]2O	2356755469	NSHDJZUTLGURRX-WLGBHJCYSA-N	262.305	1.740	30	1	CDEF	
CCCCCCCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)C1=O	44351003	AJVIZOMIDNOVIX-MCIONIFRSA-N	287.400	1.052	30	1	CDEF	
CO[C@@]1(O)C[C@@H]2C=CC(=O)[C@H](C)[C@@]2(C)C/C1=C(\C)C(=O)O	85879759	UHHGRWMKYDCKAJ-IYOVNXGGSA-N	294.347	1.914	30	1	CDEF	
COc1cccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1O	587787695	XSEMYNXGPAFDFI-UHFFFAOYSA-N	292.258	1.477	30	1	CDEF	
CC(=O)C1=C2CO[C@@H](c3ccccc3)OC[C@@H]2ON1	958574959	PLSOOBKXVJMTGG-GXTWGEPZSA-N	261.277	1.479	30	1	CDEF	
O=C(O)CC(=O)N[C@H](CS)Cc1ccccc1	5138993	REPVVNYZORKKPQ-JTQLQIEISA-N	253.323	1.118	30	1	CDEF	
C[C@@]12C=C(O)C(=O)C=C1c1cc(O)cc(O)c1C(=O)O2	13434237	HKBOKSSAYTZITB-CQSZACIVSA-N	274.228	1.435	30	1	CDEF	
CCO[P@@]1(=O)O[C@]2(C)C(=O)C=C[C@@]2(C)[C@@H]1C(=O)OC	169363149	GCURELXYNPGULU-SAVAKKLESA-N	288.236	1.692	30	1	CDEF	
CCCCCCCCS(=O)(=O)[C@H](F)S(N)(=O)=O	1536107	FGFSRMHRLWPFLI-VIFPVBQESA-N	289.394	1.303	30	1	CDEF	
COC1=CC(=O)c2c(O)c(C)c(C[C@H](C)O)c(O)c2C1=O	6068775	SSJVITCQKXKAAS-LURJTMIESA-N	292.287	1.239	30	1	CDEF	
C/N=C1\CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1	100310618	BUCORZSTKDOEKQ-OBGWFSINSA-N	299.761	1.849	30	3	CDEF	in-vitro
C=C(COC(C)=O)[C@@H](O)Cc1cc(C(C)=O)ccc1O	2356473787	PRGQXORAHVYSHZ-HNNXBMFYSA-N	278.304	1.618	30	1	CDEF	
CC1=C2C[C@@H]3[C@](C)(CCC(=O)[C@]34CO4)C[C@@]2(O)OC1=O	2356553738	DONMMNFSOGJCJG-QPKOPYBWSA-N	278.304	1.097	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(C)=CCC[C@@]1(C)O[C@@H]21	2356630778	DAIIXEWQEXVGNA-GEJOOGBSSA-N	264.321	1.733	30	1	CDEF	
C[C@H]1C[C@@H](C)C=C(C(=O)CC2CC(=O)NC(=O)C2)C1=O	2356696860	WKFXINWZNUOTKI-BDAKNGLRSA-N	277.320	1.170	30	1	CDEF	
Cc1ccc(CN2CC=C(CCC(=O)NO)C2=O)cc1	34563736	UAKZTRSXNRCKNM-UHFFFAOYSA-N	274.320	1.549	30	1	CDEF	
O=S(=O)(c1ccc(OC(F)(F)F)cc1)[C@@H]1CO1	96923568	DNZWYJMOFIKTGV-MRVPVSSYSA-N	268.212	1.715	30	1	CDEF	
Cn1nc([N+](=O)[O-])cc1-c1nc2ccc(C#N)cc2[nH]1	587273471	AWFHXZGTSOVHDF-UHFFFAOYSA-N	268.236	1.743	30	1	CDEF	
CC1=C[C@H]2[C@H]([C@@H]3C=C[C@@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O	17311920	SYNMHQWAAMUPDP-USLBTUESSA-N	276.332	1.025	30	1	CDEF	
CC=CC#CC=C[C@H](O)CCCC[C@@H](O)CC(=O)OC	2356376619	WFSCUALKWUAHLU-LSDHHAIUSA-N	280.364	1.967	30	1	CDEF	
C=CC[C@]1(O)C[C@@H]2C[C@H](C(C)(C)O)OC2=CC1=O	2356417089	PQDCOKRPDKAYGB-BHYNMZESSA-N	252.310	1.326	30	1	CDEF	
COC1=C(C(C)=O)C(=O)O[C@@]1(C)C=CC=C[C@H](C)O	2356740816	MHFSYGXKTKAWDK-XPTSAGLGSA-N	266.293	1.285	30	1	CDEF	
C/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@@]2(CC=C(C)C)C1=O	38978696	IIGGBGHNVOFBQW-ZQUADUEKSA-N	264.321	1.289	30	1	CDEF	
CCCCCCCc1c(O)noc1C[C@H](N)C(=O)O	42764961	JDLIHBPSEBOGSR-JTQLQIEISA-N	270.329	1.848	30	1	CDEF	
O=C(NO)c1noc(-c2ccc(Br)cc2)n1	653693901	LONJOCSUEOBGAW-UHFFFAOYSA-N	284.069	1.618	30	1	CDEF	
CCCCCCCC[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1C	1857591255	KHZBDDPHSPLJDP-REWJHTLYSA-N	259.390	1.134	30	1	CDEF	
C=C1CCC[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3[C@@H](O)[C@@H]12	13320793	ZLKLEOOYGGNOEU-BQPHKTIFSA-N	264.321	1.676	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@@H](O)C[C@@H](O)[C@@]3(C)CC[C@@H]12	13486605	VRHFGDDYTIJYIX-BPJKLTAVSA-N	264.321	1.326	30	1	CDEF	in-man
C[C@H](CS)C(=O)N[C@@H](C(=O)O)c1ccccc1	1857641091	SZGBFGPQNIQMSP-PSASIEDQSA-N	253.323	1.494	30	1	CDEF	
C=CCC1=C[C@]2(O)C[C@H](C(C)(C)O)O[C@]2(OC)CC1=O	2356490893	YSMFIVZRODHGNY-VHDGCEQUSA-N	282.336	1.095	30	1	CDEF	
CC1(C)C[C@@H](COS(=O)(=O)c2ccccc2)C(=O)O1	64633673	WJKVLVWWXMKMBD-JTQLQIEISA-N	284.333	1.734	30	1	CDEF	in-vitro
CNc1nc(NC2(C#N)CCCCC2)nc(-n2cncn2)n1	96924112	JYONLQUZAOWQDR-UHFFFAOYSA-N	299.342	1.132	30	1	CDEF	
CC1(C)Cc2cc3c(O)nc(O)nc3nc2[C@H](C=O)C1	587560958	DDWLQSBENGFTJU-QMMMGPOBSA-N	273.292	1.691	30	1	CDEF	
O=C1NC(=O)[C@](CS)(CSCc2ccccc2)N1	5889523	CFYCZWGZPDQOTF-LBPRGKRZSA-N	282.390	1.428	30	1	CDEF	
COC1=C(O)C(=O)c2c(O)c(C)cc(O)c2C1=O	14761258	CANWRRUENPAJPT-UHFFFAOYSA-N	250.206	1.201	30	1	CDEF	
C[C@@H](CS)C(=O)N1c2ccccc2CC[C@H]1C(=O)O	28261487	AFQRQONIFUVVEI-CABZTGNLSA-N	279.361	1.985	30	1	CDEF	
C/C(O)=C1\C(=O)N[C@H](COCc2ccccc2)C1=O	101813297	KOFLPCBDSGLYOL-LWMMSDEHSA-N	261.277	1.103	30	1	CDEF	
Cc1cc(C#N)cc(-n2nnc(-c3ccccn3)n2)c1	28526819	ZPBJNAPSMJDBKW-UHFFFAOYSA-N	262.276	1.904	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](CC(C)=O)O[C@H]3C[C@H]12	2356428883	AYISIGODMBIKBM-JZKQEANTSA-N	264.321	1.877	30	1	CDEF	
O=C(CS)NCCCCC(=O)Nc1ccccc1	28350307	CFIQQHILXDRCFN-UHFFFAOYSA-N	266.366	1.841	30	1	CDEF	
C[C@@H](C(=O)O[C@H]1C[C@H]2[C@@H]3O[C@@H]3[C@@H](C1)N2C)c1ccccc1	2356609245	SQZSJGGSKOCLQO-QPCUURQASA-N	287.359	1.946	30	1	CDEF	
C=C(C(=O)O)[C@@H](C=C1C(=O)C=C[C@@]1(C)O)CCC(C)=O	2356732329	ARZDSTJTDVJYCF-IAQYHMDHSA-N	278.304	1.429	30	1	CDEF	
CCCCCCCC[C@H](O)[C@@H]1C(=O)OC[C@@H]1CO	2356791667	IVLRBLQRKRARKF-RWMBFGLXSA-N	258.358	1.879	30	1	CDEF	
CC(=O)N(O)CC[C@H](c1ccccc1C#N)P(=O)(O)O	72108032	ICXSTNFZUOXNJW-GFCCVEGCSA-N	298.235	1.405	30	1	CDEF	
CN1C(=N)N[C@@](c2ccccc2)(c2cccc(C#N)c2)C1=O	84604240	OYLIDUDLEDFVAK-KRWDZBQOSA-N	290.326	1.798	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@]13OC(=O)C[C@@H]1[C@@]23C	238735109	XCWJSHURQAZVSN-KSWRHCHDSA-N	262.305	1.836	30	1	CDEF	
C[C@@H]1C[C@@H](O)C=C2C(=O)C=C[C@@H](C(C)(C)O)[C@]21C	1857640339	JZGDUPARFJIUTD-NRWDQBFYSA-N	250.338	1.846	30	1	CDEF	
CC(C)NC[C@@H](O)COc1cccc2[nH]c(C#N)cc12	5760548	ZDFQDGBLPBGVBY-GFCCVEGCSA-N	273.336	1.777	30	1	CDEF	
C[C@@H]1C(=O)CC[C@H](C)[C@@]2(O)C=C(C(C)(C)O)C(=O)[C@@H]12	2356399486	WTUUXOKSFWSVCT-NQJNJHLISA-N	266.337	1.249	30	1	CDEF	
C[C@@H]1C=CNC2=C1C(=O)c1c(O)ccc(O)c1C2=O	101631239	AOKFYYGTQSMJSR-ZCFIWIBFSA-N	257.245	1.484	30	1	CDEF	
C=C1C(=O)CC=C(C)[C@H](O)[C@H](O)[C@@H]2[C@H]1CC2(C)C	2356616478	YEIMVIJKXVOUFS-DOERSZECSA-N	250.338	1.846	30	1	CDEF	
COC(=O)C[C@H]1C(=O)C=CN(Cc2ccc(C)o2)C1=O	957728378	YVGQAXBNCPNKRW-NSHDSACASA-N	277.276	1.192	30	1	CDEF	
CN(C)S(=O)(=O)c1cc([C@@H]2CO2)ccc1Cl	1857614863	KDVAOSMEDLLZML-VIFPVBQESA-N	261.730	1.662	30	1	CDEF	
CC#CC#CC#CC=C[C@H]1O[C@@H]1CCCOC(C)=O	2356436492	NHOSDOUZJCLEJD-HZPDHXFCSA-N	256.301	1.683	30	1	CDEF	
CC[C@@H](C)NC(=O)C1(C#N)SCC(N(C)C)CS1	103191966	MKYDLZXLYBVSRB-GRZMOONWSA-N	287.454	1.531	30	1	CDEF	
C[C@@H]1CC(=N)C(C(=O)CC2CC(=O)NC(=O)C2)=C(O)C1	103523505	SEKAFIJWAXTDPV-SSDOTTSWSA-N	278.308	1.260	30	1	CDEF	
COCC/N=C(/N)Nc1nnc(-c2ccccc2C)s1	27998736	LGJXBZBHLJRMBA-UHFFFAOYSA-N	291.380	1.887	30	1	CDEF	
CC1(C)C[C@H](COS(=O)(=O)c2ccccc2)C(=O)O1	64633672	WJKVLVWWXMKMBD-SNVBAGLBSA-N	284.333	1.734	30	1	CDEF	in-vitro
Cn1cc2c3c1C(=O)C(N)=C(Br)C3=NCC2	2356842924	MZWDOSCEKASXME-UHFFFAOYSA-N	280.125	1.132	30	1	CDEF	
C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@@H]1c1ccccc1	221861352	VYDZOJXGXGQPPY-TZMCWYRMSA-N	289.356	1.826	30	1	CDEF	
C=C1[C@H]2[C@@H](CO)C[C@](C=O)([C@@]2(O)OC)[C@]1(C)C1CCCC1	85546459	APDVYWCYZJTSMI-GWFJUFKTSA-N	294.391	1.901	30	1	CDEF	biogenic,in-vitro
CC1=CC(=O)[C@@]2(CO1)CC(=O)c1cc(C)cc(N)c1O2	587412069	LUYRZYGRIJRSEL-HNNXBMFYSA-N	273.288	1.784	30	1	CDEF	
CC#CC#C/C=C1/O[C@@]2(CC[C@H](OC(C)=O)CO2)[C@@H]2O[C@H]12	13434709	ZDCLDOZKWHHBMR-NVVYVOQWSA-N	288.299	1.133	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@H]2[C@H](O)[C@@]2(C)CC[C@@H]1O2	15164219	XJRRUWSFQFWDFM-QBOXMOKDSA-N	266.337	1.813	30	1	CDEF	endogenous,in-man
N=C(N)Nc1ccc(Cl)c([C@@H](CS)C(=O)O)c1	16051730	DDXTYELBFUMBFH-SSDOTTSWSA-N	273.745	1.743	30	1	CDEF	in-vitro
CC1=C[C@H]2[C@@H]([C@@H]3C=C[C@@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O	17311915	SYNMHQWAAMUPDP-VYNHTGEESA-N	276.332	1.025	30	1	CDEF	
O=C(Cc1ccc(Br)cc1)C1=C(O)COC1=O	169309523	XVKQKQHQMUTDFO-UHFFFAOYSA-N	297.104	1.930	30	1	CDEF	
C/C=C/CCC[C@@H](C)/C(O)=C1\C(=O)[C@H]([C@H](C)O)N(C)C1=O	100751849	DRDBTDHUTFJYHV-KIPTVFKHSA-N	295.379	1.972	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]2(C)[C@@H]2O[C@H]2C1=O	2356311160	RFIMAPFAJMLPEF-UFABEOGPSA-N	262.305	1.631	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]34O[C@@H]3C[C@](C)(O)[C@H]4C[C@H]12	2356484979	OEGMFAFEWSCTOU-XXUOTPDSSA-N	264.321	1.423	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](O)[C@@H](O)[C@H]12	2356565842	NNLKMZXSOLUXBB-MQYQWHSLSA-N	264.321	1.492	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@@H](O)C(=C)[C@]2(O)C1	2356592966	RWRPPUAVXVJQRF-RRCSTGOVSA-N	280.364	1.964	30	1	CDEF	
C#CCN(C)Cc1cc2cc(OC)c(O)cc2oc1=O	1911585584	STTFQMVXYJNLIL-UHFFFAOYSA-N	273.288	1.572	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(C)\C=C\[C@@H]3O[C@@]3(C)C[C@@H](O)[C@@H]12	136468335	XTYQOHXCXBVUDL-NNDONOHMSA-N	262.305	1.509	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3[C@@H](O)C[C@H](O)[C@@]3(C)C[C@H]12	198495623	BPUNWVGCTMEMKQ-UOIIZJLGSA-N	266.337	1.262	30	1	CDEF	
CNC(=S)N/N=C/c1ccc2cccc(O)c2n1	84690128	PSIOFESDVILJSE-VGOFMYFVSA-N	260.322	1.368	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC(=O)O[C@@H](O)[C@@]3(C)C[C@H]12	238766032	LTXGHOWMQPJVAT-BWXAHPKASA-N	280.320	1.402	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@H]2[C@H](O)/C=C(\C)CC[C@H]1O	238773593	NFYGKJDVOAYRIF-COWXTAICSA-N	296.363	1.199	30	1	CDEF	
CC[C@@]12N/C(=N\C#N)N[C@@H](c3ccccc3O1)[C@H]2C	299846100	IQEWWMIHUVFUQA-GAJTVXKRSA-N	256.309	1.892	30	1	CDEF	
O=C(NO)c1c(O)[nH]c2cc(Cl)ccc2c1=O	13833638	CAGUEFYYIYOHFJ-UHFFFAOYSA-N	254.629	1.006	30	1	CDEF	
C[C@@H]1C(=O)O[C@]23C=CC(=O)[C@H]1[C@]2(C)[C@@H](C)CC[C@H]3O	1857551126	HIINZLVONRNXNL-GUGUHVSSSA-N	264.321	1.470	30	1	CDEF	
CN1C[C@@H](F)[C@H](OCc2nc3ccc(C#N)cc3[nH]2)C1	2356302178	NQYIDLWSOLTFKX-ZWNOBZJWSA-N	274.299	1.603	30	1	CDEF	
Cc1sc(N=C(N)N)nc1-c1ccc(O)c(O)c1	27629194	BUXYRTYLPWQDCD-UHFFFAOYSA-N	264.310	1.435	30	1	CDEF	
CC1=C[C@@]2(CC1=O)[C@@H](O)[C@@H](C(C)(C)O)[C@@H](O)C[C@H]2C	2356420656	JGRNJWRFSAWSSR-UXJQQSFASA-N	268.353	1.041	30	1	CDEF	
O=C[C@@H]1CCCCN1C(=O)C(=O)C1CCCCC1	26955446	AORZHSYXWNBPLK-LBPRGKRZSA-N	251.326	1.716	30	1	CDEF	
CC(C)n1nc(-c2ccc(C#N)nc2)c2c(N)ncnc21	64503607	UMZSNSKPDRINJC-UHFFFAOYSA-N	279.307	1.923	30	1	CDEF	
CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(CO1)[C@H]2CO	2356595046	QNETVHSPKRWWRI-QIRZIZBZSA-N	254.370	1.961	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@@H]2[C@@H](C1)OC(=O)[C@@H]2C	2356664518	YFVKYLMZTBOJPV-CPZNCEPXSA-N	266.337	1.813	30	1	CDEF	
CC1=CC(=O)[C@]2(C)[C@H](O)[C@@H]3CC(C)(C)C[C@H]3[C@]12O	2356754303	UGBJNLYKOBXVAD-BQZXNBEASA-N	250.338	1.680	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@H]3[C@H](O)C[C@]2(C)C=CC1=O	66099258	LUHMMHZLDLBAKX-NZPXZISSSA-N	262.305	1.390	30	1	CDEF	
C[C@@H]1Cn2c(nc3c2C(=O)C=CC3=O)-c2cccnc21	64475178	PYDPSQIVZPKFCA-MRVPVSSYSA-N	265.272	1.997	30	1	CDEF	
COc1cc(O)c2c(c1)C1=CC(=O)C(=O)C[C@@]1(C)OC2=O	136477354	QNVQISDSJRZUGL-OAHLLOKOSA-N	288.255	1.255	30	1	CDEF	
C=C1C(=O)O[C@H]2C3=C(C)C(=O)C[C@@H](O)[C@@]3(C)CC[C@@H]12	85889149	QPXLDBMZJNDASA-AGNJHWRGSA-N	262.305	1.535	30	1	CDEF	in-man
N#Cc1cn(O)c2cc(Cl)c(Cl)cc2[n+]1=O	377866933	CUAMXMOAPMOCRN-UHFFFAOYSA-N	257.056	1.972	30	1	CDEF	
CC(C)/C=C/C(=O)NC1=CC(=O)[C@]2(C)CC[C@H](C)N12	653880702	ZXMDOJBAIFZCAA-XFPBEJNWSA-N	262.353	1.982	30	1	CDEF	
CCOC(=O)[C@]1(C)CCc2sc(N)c(C#N)c21	5832089	ITJDYMOUDAANMI-GFCCVEGCSA-N	250.323	1.969	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)C=CC(=O)[C@]21C	14500873	LLQCRTZROWMVOL-JIMHZFRISA-N	262.305	1.390	30	1	CDEF	biogenic,in-vitro
C=C(C)[C@@H]1CC[C@](C)(O)[C@H]1CC1=C(C)[C@H](O)OC1=O	2356436560	QJXNUAMCHIIBHU-DNVSUFBTSA-N	266.337	1.922	30	1	CDEF	
C[C@H](CS)C(=O)N1c2ccc(O)cc2C[C@H]1C(=O)O	28264423	XGVPHRKIPNEWDB-HQJQHLMTSA-N	281.333	1.300	30	1	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccco1	2356298537	JWUROQDDJCRCGY-FRRDWIJNSA-N	260.337	1.906	30	1	CDEF	
C=C1[C@@H]2C[C@@H](O)C3=C([C@@H](O)OC3=O)[C@@]2(C)CC[C@H]1C	2356540261	RKXFCMNFPWEQDW-SFGBXZFWSA-N	264.321	1.531	30	1	CDEF	
Cc1ccccc1-c1nc(C(=O)N=C(N)N)c(C)[nH]1	40873214	UBYJHHSBVKXFBB-UHFFFAOYSA-N	257.297	1.107	30	1	CDEF	
O=C(CCCCc1cc(C(=O)NO)no1)NC1CCCC1	40846485	WUHKYDFXDRUWOB-UHFFFAOYSA-N	295.339	1.565	30	1	CDEF	
CCCCCCCCS(=O)(=O)N[C@@H]1CCOC1=O	43463129	KVYVYVFCHBBWAN-LLVKDONJSA-N	277.386	1.582	30	1	CDEF	
C[C@H]1C(=O)O[C@@H]2C[C@@]34O[C@@H]3C[C@@H](O)[C@H](C)[C@@]4(C)C[C@@H]21	238776454	FHPVBZKSIDMPHU-ZZUJXLLWSA-N	266.337	1.503	30	1	CDEF	
C=C(CO)[C@H]1Oc2cc(C(C)=O)c(O)cc2[C@@H]1OC	95909272	MCRPKFMBAQSGDE-KGLIPLIRSA-N	264.277	1.592	30	1	CDEF	biogenic,in-vitro
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)C(=C)[C@]2(O)C1	238775188	FCBNTAJEZHMKMS-PAPYEOQZSA-N	266.337	1.876	30	1	CDEF	
Cc1cc2c(cc1F)[C@@]1(NCC2)C(=O)C=CN(C)[C@H]1C	962146270	NNQXUFIXKCJDSU-MEDUHNTESA-N	274.339	1.892	30	1	CDEF	
CC1=CC(=O)[C@]2(CN1)NCCc1ccc(F)c(C)c12	962095162	WHSXWCGNRROLHH-HNNXBMFYSA-N	260.312	1.551	30	1	CDEF	
C=C(C(=O)OC)[C@@H](OC(C)=O)c1ccc(NC(C)=O)cc1	1772618003	VAFOYGQKXXTQOE-CQSZACIVSA-N	291.303	1.978	30	1	CDEF	
C#CCNC1=C(Cl)C(=O)c2nc(C)ccc2C1=O	1857612626	NCOCXBHJKSXPGM-UHFFFAOYSA-N	260.680	1.442	30	1	CDEF	
CC(=O)/C(=N/Nc1ccccc1C)N1CCOCC1	15974501	LYJVIKGETNIJGO-PEZBUJJGSA-N	261.325	1.642	30	3	CDEF	
C[C@@]12COS(=O)(=O)CC1=C(c1ccccc1F)C(=O)O2	169343906	LUZXISZTJGJGAC-CYBMUJFWSA-N	298.291	1.255	30	1	CDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2C=C(C)CCC1=O	2356389432	VESUKDMAKCGNIQ-BFHYXJOUSA-N	262.305	1.701	30	1	CDEF	
C=C[C@H]1[C@H]2Cc3nc(O)ccc3[C@@]1(N(C)C)C[C@H](CO)C2	2356521986	SVHQLWFWHJQKLR-KOFHJDLBSA-N	288.391	1.921	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2CC(=O)C[C@@H]12	2356581197	OFCPFJBHYYGYRX-YBXKASPASA-N	250.294	1.080	30	1	CDEF	
CC1=CC(=O)[C@H](O)[C@H](CO)[C@@H]2CC(C)(C)[C@@H]2CC1	2356671218	RCNNSAWFPVOGAA-FMCLSXCISA-N	252.354	1.927	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@H](C)[C@@H]1C=CC(=O)[C@@]21C	73138800	AOWQDAQVNAATGF-GSNHZRAGSA-N	262.305	1.246	30	1	CDEF	in-vitro
N#Cc1cc(O)c(O)cc1Cc1ccc(O)c(O)c1	142488046	GKZBOXAFRCUNCY-UHFFFAOYSA-N	257.245	1.971	30	1	CDEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnn(C)c2)cc1	142341823	GPEUURSQMQERGM-CYBMUJFWSA-N	281.359	1.887	30	1	CDEF	
CCN(C)C(=O)/C=C/C(=O)c1ccc2c(c1)OCO2	1857595751	NWVQYDFQLGABEH-FNORWQNLSA-N	261.277	1.633	30	1	CDEF	
COc1ccc2c(c1O)[C@@]13C=C(O)C(=O)C=C1[C@@H](C2)NCC3	14689961	DAHWQVWEKHDYQN-DIFFPNOSSA-N	299.326	1.508	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3CC(=O)C(C)=C3[C@H](O)[C@H]12	169657014	FSVHIIPNYZDPPR-QAJASPMESA-N	262.305	1.390	30	1	CDEF	
C=C1CC[C@H](C(=C)C)C[C@H](O)C(=C)[C@H](O)C[C@@H]1O	2356439373	OLVCNACAKVBEBV-ZQDZILKHSA-N	252.354	1.948	30	1	CDEF	
C=C1CCC=C(CO)C(=O)C[C@@H]2[C@H]1C[C@@]2(C)CO	2356439652	YFJGKPLRMWQNGT-GUTXKFCHSA-N	250.338	1.849	30	1	CDEF	
Cc1ccc(F)cc1-c1nnc(N=C(N)N)s1	28010901	IFEPDOJPMREWAM-UHFFFAOYSA-N	251.290	1.558	30	1	CDEF	
Oc1ccc(Cl)cc1/C=N/CCN1CCNCC1	28709154	OQIMJYHWVAVJRQ-MHWRWJLKSA-N	267.760	1.370	30	1	CDEF	
CC=CC#CC#CC=C[C@@H](O)CCCC[C@@H](O)CC(=O)O	2356452453	QLQYWVPPQFWJEF-HZPDHXFCSA-N	290.359	1.882	30	1	CDEF	
O=C(O)CC(=O)CC(=O)CC(=O)C=Cc1ccc(O)cc1	2356873441	YGTSJOBIWGILCS-UHFFFAOYSA-N	290.271	1.368	30	1	CDEF	
N#C[C@H]1CCC[C@@H]1Nc1ncnc2c(=O)[nH]ccc12	96935530	RSGDPBGFGVDKNP-SCZZXKLOSA-N	255.281	1.422	30	1	CDEF	
CCN(O)C(=O)CO[C@@H](c1ccccc1)P(=O)(O)O	95553671	CFERQQCUDFKFDL-LLVKDONJSA-N	289.224	1.117	30	1	CDEF	
C/C(CCc1ccc(OCC(=O)O)cc1)=N\NC(N)=S	299861252	HZTMSYZRLAHHIO-OQLLNIDSSA-N	295.364	1.292	30	1	CDEF	
C[C@@H]1C(=O)C[C@@H]2C[C@]3(C)O[C@@H]3[C@@H]3O[C@@H]3C3=C[C@@H](OC3=O)[C@H]21	2356367406	BWXIELKLUFUGQI-SSICWHFVSA-N	290.315	1.008	30	1	CDEF	
C/C(O)=C1/C(=O)N[C@H](CC(=O)c2ccccc2)C1=O	103199455	AQMGHUQUGAZGSD-BKLZJWBFSA-N	259.261	1.159	30	1	CDEF	
C=C1C(=O)O[C@]23CC(C)(C)[C@@H]4O[C@]42[C@H](C)CC[C@@]13O	102945278	VLJBPLOIFLPLAP-ICKIJNKXSA-N	264.321	1.567	30	1	CDEF	
C[C@H](CS)C(=O)N1c2ccccc2CC[C@@H]1C(=O)O	28261481	AFQRQONIFUVVEI-BXKDBHETSA-N	279.361	1.985	30	1	CDEF	
CC(C=C[C@]1(O)C(C)(C)CC(=O)C[C@@]12CO2)=CC(=O)O	2356430383	JZYORAMDOXNBOR-CABCVRRESA-N	280.320	1.463	30	1	CDEF	
C=C1[C@H](O)C[C@H]2[C@](C)(CCC[C@@]2(C)C(=O)O)[C@H]1C(=O)O	2356720323	XEHJYBQKYQRULM-KAEXTRBYSA-N	282.336	1.905	30	1	CDEF	
N#Cc1ncc(C(N)=O)nc1NC1CCCCCC1	66098247	PSPGOSNTKCWQPU-UHFFFAOYSA-N	259.313	1.582	30	1	CDEF	
C/C(=N/NC(=S)N1C[C@H](C)O[C@H](C)C1)c1ccccn1	135949788	RWDZMWWQVLVBPD-VZEWSUJCSA-N	292.408	1.789	30	1	CDEF	
CCCCCCCNC(=O)n1ccc(=O)[nH]c1=O	95590421	AKNCRBJIXCHIIB-UHFFFAOYSA-N	253.302	1.065	30	1	CDEF	
COc1ccc(Cl)cc1C#C/C=C1/C=CC(=O)NN1	587899415	CTOGHELIHWJOSP-QCDXTXTGSA-N	274.707	1.775	30	1	CDEF	
CCCCCCCCCCC[C@H]1NC[C@@H](O)[C@@H](O)[C@@H]1O	1857606493	GMIVFASZKYSYQC-KLHDSHLOSA-N	287.444	1.962	30	1	CDEF	
N#C[C@@H](C(N)=O)[C@H](SCCO)c1ccccc1	1772636992	PIOJCBVDGOYGKV-GHMZBOCLSA-N	250.323	1.078	30	1	CDEF	
CNC(=O)[C@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	17189298	WPSYMGHWDCYYQT-MFRZZOFQSA-N	277.364	1.601	30	1	CDEF	
Cc1[nH]n2c(=O)cc(Cc3ccccc3)nc2c1C#N	103947247	KQOFDUJGVZXDIX-UHFFFAOYSA-N	264.288	1.794	30	3	CDEF	
CCNC(=O)[C@@]1(C)CCN(C(=O)c2cccc(C#N)c2)C1	61905583	SGUNKLTXYUMWNU-INIZCTEOSA-N	285.347	1.547	30	3	CDEF	
C=C[C@@](C)(O)CC(=O)C[C@]1(C)CC[C@@H](C(C)(C)O)O1	210552453	ZFYOQBDWZOFODY-CFVMTHIKSA-N	270.369	1.981	30	1	CDEF	
CC[C@H](C)[C@H](NC(=O)NCCc1ccccc1)C(=O)NO	84704781	XELVQDCKTLCQNF-AAEUAGOBSA-N	293.367	1.448	30	1	CDEF	
C=C1[C@H]2[C@@H](CO)[C@H]3CCC[C@]1(C)[C@@]3(C=O)[C@]2(O)OC	85546435	AASRFJUQYNWKGQ-JLZCTACVSA-N	266.337	1.121	30	1	CDEF	biogenic,in-vitro
C=C1CO[C@H]2[C@@H](C)C(=O)C[C@@H]3[C@@H](C)CC(=O)[C@]1(O)[C@H]32	238788370	WZCAALLBFMLHLR-HPKNGNGWSA-N	264.321	1.123	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2/C=C(/C)CC[C@@H]1O	238760182	GRUOWKYRKACQKC-VIPPBBJPSA-N	266.337	1.572	30	1	CDEF	
C=C(CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@](C)(O)[C@@H](O)C1	14859962	DIVJRNQAZRYCIO-SFDCQRBFSA-N	272.385	1.367	30	1	CDEF	endogenous,in-man
CCOC(=O)Cc1c(C)nc2c(C#N)c(C)nn2c1O	5686394	LHMMSLZEWOVEJP-UHFFFAOYSA-N	274.280	1.029	30	1	CDEF	
C=C[C@@H]1CC[C@]2(O)[C@](C=C)(C1)C[C@]1(O)C[C@H](O)C=C[C@@]12O	169370807	PTICJLVVHGYEPQ-FFWIBEFTSA-N	292.375	1.063	30	1	CDEF	
CCOC(=O)[C@@]12CCC(=O)C=C1[C@@H](C)C(=O)CC2	1633437	OQOBRHHHMIBADZ-YMTOWFKASA-N	250.294	1.824	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](O)[C@@H]3[C@H](OC(C)=O)[C@H]12	2356438706	PQVLWVOSCRPJHS-CKEHUWGRSA-N	294.347	1.443	30	1	CDEF	
C=C1[C@H]2[C@H](CO)[C@@H]3CCC[C@]1(C)[C@@]3(C=O)[C@@H]2OC	2356354827	BAGCUEZMLLBELR-ULXLPNHUSA-N	250.338	1.801	30	1	CDEF	
Cc1cc(-c2cc(F)ccc2F)oc1C(=O)N=C(N)N	28822448	PNJKALJMPCQPTD-UHFFFAOYSA-N	279.246	1.947	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)[C@@H](O)CC=C(C)CC[C@H]12	2356524675	BBXAUSVGMAQCDJ-JYKNGBAOSA-N	264.321	1.733	30	1	CDEF	
CC1=C2C[C@@]34O[C@@](C)(C[C@@H]3OC(=O)[C@H]4C)[C@@H]2CC1=O	2356581257	QGPGUQHQDUNHBS-MCLGGCLGSA-N	262.305	1.775	30	1	CDEF	
C=C[C@@H]1[C@H]2C=C(CO)C[C@@]1(N)c1ccc(O)nc1C2	2356683187	KKOQTAOXNQUZKU-RWSFTLGLSA-N	258.321	1.238	30	1	CDEF	
C=C(CO)[C@@H]1C[C@]2(C)C(=CC(=O)C[C@@H]2C)C[C@@H]1O	2356758890	OKRYKYJCBYINPF-HJPIBITLSA-N	250.338	1.847	30	1	CDEF	
C1=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]4O[C@H]14)[C@@H]23)OCO5	45299604	SXCATXRKRRTVTM-QKPAOTATSA-N	269.300	1.794	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)CC[C@H]12)[C@@H]1O[C@@]3(C)[C@H]1O	95913751	YTVDEYRARRBPLE-UZXCZWDISA-N	262.305	1.343	30	1	CDEF	biogenic,in-vitro
O=C1NCCc2nc(C#Cc3ccccc3F)sc21	96272990	OEIPDQDWGFATDE-UHFFFAOYSA-N	272.304	1.968	30	1	CDEF	
C=CCOc1cccc(Cc2c[nH]c(=O)[nH]c2=O)c1	13743528	FHGWTTHLLPRQKZ-UHFFFAOYSA-N	258.277	1.219	30	1	CDEF	
O=C1C(NCc2ccccc2)=CC2=NCCn3cnc1c32	28710322	PAOZVEKTUFEEQI-UHFFFAOYSA-N	278.315	1.556	30	1	CDEF	
C=C[C@]1(C)COC(=O)[C@@]1(O)C(=O)C=C(O)c1ccccc1	2356517999	BHPIIQWXAQWASX-CVEARBPZSA-N	288.299	1.635	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCCC(C)=C[C@H](O)[C@@H]12	2356608237	JFEQIIBBPGVNOG-XJFOESAGSA-N	266.337	1.574	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2C1	2356664517	YFVKYLMZTBOJPV-BBWHYJIMSA-N	266.337	1.813	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H]1C[C@H](C)[C@@]3(CC[C@@]4(C)O[C@]243)O1	2356726811	WWMKGNAOKOGFLP-UGSFYGOHSA-N	262.305	1.583	30	1	CDEF	
O=C(O/N=C/c1ccc(F)cc1)N1CCOCC1	40576564	YSRIMHIUIIHZRX-NTEUORMPSA-N	252.245	1.628	30	1	CDEF	
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@H]4[C@H](C2)N(C)CC[C@@]341	149125817	XYYVYLMBEZUESM-BVNNNZQISA-N	297.354	1.709	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3[C@@H]3C[C@H](CC[C@H]21)C(=O)O3	238730906	YOFBLNIXKZVLJD-SGXPHIMMSA-N	280.320	1.437	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@@H](O)C(=C)[C@@H](O)C[C@@H]12	238745899	MCRUNOVHQUDYQM-SPJOZHNMSA-N	264.321	1.492	30	1	CDEF	
C[S@+](N)(=O)c1cc2nc(C(=O)O)cn2c2ccccc12	377836278	BCKFHYOWRUPUEB-FQEVSTJZSA-O	290.324	1.548	30	1	CDEF	
N#Cc1nc(Cl)cc2[nH]c(-c3ncc(N)cn3)nc12	587253001	XGOZUHXJATZNNK-UHFFFAOYSA-N	271.671	1.522	30	1	CDEF	
O=C(Nc1ccc2c(c1)CC(=O)N(O)C2=O)c1ccccc1	1772571994	LYPUDEGEOGZXKW-UHFFFAOYSA-N	296.282	1.853	30	1	CDEF	
Cc1cc(C)n(-c2nnc(C)n2NC=C2C=CC(=O)C=C2)n1	13126562	HWJKRSZESZDJKK-UHFFFAOYSA-N	296.334	1.512	30	3	CDEF	
C#CC#CC#CC#C/C=C/C=C/[C@@H](O)CCCCC(=O)O	14494495	GOOGOKNSXZDSND-XUDQBFGESA-N	280.323	1.748	30	1	CDEF	
O=C(O)CCC(C(=O)O)=C(C(=O)C(=O)O)c1ccccc1	2356384476	SKCSQJGCWHCXHU-UHFFFAOYSA-N	292.243	1.043	30	1	CDEF	
CCCCCCC[C@@H](O)C#CC#CC=COC[C@@H](O)CO	2356496959	UQBZQMCQRZYTLU-SJORKVTESA-N	294.391	1.598	30	1	CDEF	
C=C(CO)[C@H]1CC[C@]2(C1)C(CO)=CC(=O)C[C@H]2C	34547129	FAZOKTVSMLHHMC-TYNCELHUSA-N	250.338	1.849	30	1	CDEF	biogenic,in-vitro
CC(C)[C@]1(O)CC[C@]2(C)C[C@@H](O)[C@]3(C)O[C@@H]3[C@H](O)[C@H]21	238730745	RBTHLMHRWUOZFE-LPZKKVOTSA-N	270.369	1.073	30	1	CDEF	
CC1(C)OB(c2ccc([C@@H](N)N=O)cc2)OC1(C)C	957558480	XGYRCCHPOGKAFM-NSHDSACASA-N	262.118	1.710	30	1	CDEF	
O=C1NC(=O)[C@@](CS)(CSCc2ccccc2)N1	5889519	CFYCZWGZPDQOTF-GFCCVEGCSA-N	282.390	1.428	30	1	CDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@H]2[C@@H]2[C@@H](C)C(=O)C[C@@H]12	15059912	YGMIBVIKXJJQQJ-HJQZPDAVSA-N	262.305	1.246	30	1	CDEF	in-vitro
C=CCN1C(=O)C(=C)S/C1=N\N=c1/scc(O)n1C	169693526	IJDRIAQFBMTDHF-MIMPSMLTSA-N	296.377	1.239	30	1	CDEF	
C=C(CC(=O)Nc1ccc(C(=O)OC)o1)C(=O)OC	1860240	KSEUQGXXYVDGIV-UHFFFAOYSA-N	267.237	1.124	30	1	CDEF	
C=CCOC(=O)c1c(C)nc2c(cnn2CC=C)c1N	26574310	SUDUBTCRAPMYCH-UHFFFAOYSA-N	272.308	1.851	30	1	CDEF	
CC(=O)N1/C(=N/C#N)N[C@@]2(C)C[C@H]1c1ccc(F)cc1O2	103205982	IIFAMTMPPGYMSQ-SMDDNHRTSA-N	288.282	1.654	30	1	CDEF	
CC(C)C=CC(=O)NC1=CC(=O)[C@@]2(C)CC[C@@H](C)N12	2356328737	ZXMDOJBAIFZCAA-IAQYHMDHSA-N	262.353	1.982	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)C[C@@H](O)[C@@H]12	2356624912	SYSSJSZLJSTGFH-ZHZXCYKASA-N	264.321	1.733	30	1	CDEF	
O=[S@@]1NC(C[C@@H]2CCc3ccccc3C2)=NO1	34371904	YCYDDKAOAROWNU-VVVCHXIZSA-N	250.323	1.694	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@H](C)[C@]1(O)C=CC(=O)[C@]21C	238743621	OYBKYXUMZIXQDT-NKHGZGPUSA-N	264.321	1.470	30	1	CDEF	
CCOCn1c(Br)c(C#N)c2c(N)ncnc21	5844930	HXPRFXPRZSMJLX-UHFFFAOYSA-N	296.128	1.642	30	1	CDEF	
Cc1ccnc2c1/C(=N/N=C(N)N)C[C@@H](c1ccco1)C2	13474733	YORHVWZCUFOODM-XDTFECJCSA-N	283.335	1.691	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@@H]12	14500939	ZVLOPMNVFLSSAA-SWBUGFQSSA-N	262.305	1.246	30	1	CDEF	in-vitro
CC1=CC(N2CCCC2)=N/C(=C2/C=CC=CC2=O)N1	104030553	ZFTMHWFFSNGTQA-QINSGFPZSA-N	255.321	1.894	30	3	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCC	2356603915	PBILSBWKUDBOAF-GRYCIOLGSA-N	253.415	1.367	30	1	CDEF	
C=C(CCO)C1=CCN([S@](=O)C(C)(C)C)[C@H]1CCO	61943270	YBSOSWPZIILRFN-DJJJIMSYSA-N	287.425	1.380	30	3	CDEF	
C#CC(CC)(CC)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	87668989	KLJJXTAVXFPWKR-RYUDHWBXSA-N	265.332	1.231	30	1	CDEF	
C=C1[C@@H](O)C[C@]2(O)C[C@@]3(O)CC(C)(C)C[C@H]3[C@]12C	238748598	PSEULUATZOYLED-SIGLWIIPSA-N	252.354	1.616	30	1	CDEF	
Cc1cc(C#Cc2nc3cnnc(O)c3[nH]2)ccc1[N+](=O)[O-]	587262418	RQXGWDIKIKZYNN-UHFFFAOYSA-N	295.258	1.675	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1c(N)ncnc1O	587903780	YVSCZILQHPIPIE-UHFFFAOYSA-N	275.695	1.826	30	1	CDEF	
CC1=C2[C@H](O)[C@H]([C@H](C)C(=O)N(C)C)CC[C@@]2(C)C=CC1=O	17189374	XFKCMNGWFYLFNW-GHJJGOHKSA-N	291.391	1.943	30	1	CDEF	
N#Cc1c(N)c(C#N)c(=S)n(C[C@H]2CCCO2)c1N	424642	OZKDSBYVJWAJOR-SSDOTTSWSA-N	275.337	1.304	30	1	CDEF	
CN=C1NC(=O)C(=Cc2c[nH]c3ccccc23)N1C	2356382273	UVIKYYAHZODERH-UHFFFAOYSA-N	254.293	1.556	30	1	CDEF	
Cc1ccc(-n2nnc(-c3cccnc3)n2)cc1C#N	103238426	YOMPJISPZHPXLU-UHFFFAOYSA-N	262.276	1.904	30	1	CDEF	
C/C=C\C1=C(CO)C(=O)[C@H]2O[C@]2(CC=C(C)C)C1=O	103109301	UZCMWLOJYKFGQB-ZYDHHDLOSA-N	262.305	1.497	30	1	CDEF	
C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)O[C@@H]3O)[C@H](O)C[C@H]12	2356540260	RKXFCMNFPWEQDW-BBDORIJDSA-N	264.321	1.531	30	1	CDEF	
CC1=C2[C@](C)(CC1=O)[C@H](O)[C@H]1CC(C)(C)C[C@]21O	2356844233	NSPUTKPKBSIVGV-QBXIECCESA-N	250.338	1.824	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H]([N+](=O)[O-])CC[C@@]23C(=O)O[C@H]1[C@H]3O	2356867248	SGPNKIWFJILCCC-RWBGOSSDSA-N	295.335	1.691	30	1	CDEF	
O=[S@]1NC(C[C@@H]2CCc3ccccc3C2)=NO1	34371908	YCYDDKAOAROWNU-XLFHBGCDSA-N	250.323	1.694	30	1	CDEF	
C/C=C\C#CC#C/C=C/C=C\[C@H](CCO)OC(C)=O	238758857	XUKMJXPJQROFGG-IZIIUWRTSA-N	258.317	1.996	30	1	CDEF	
CN(O)C(=O)CC[C@@H](c1ccccc1)P(=O)(O)O	95553130	IVXUMQUJFAYDTH-JTQLQIEISA-N	273.225	1.533	30	1	CDEF	
N#Cc1cnn(C(=O)NCCCc2ccccc2)c1	299825141	CXMGXIYDUADQNL-UHFFFAOYSA-N	254.293	1.945	30	1	CDEF	
COC(C[C@H]1O[C@@H]1[C@H](O)[C@H](C)OCc1ccccc1)OC	12477961	SUCMYWUMZFCVRZ-ZCDTZLGTSA-N	296.363	1.729	30	3	CDEF	
COC(=O)C1=C(C)O[C@@](C)(C=CCC[C@H](C)O)C1=O	2356618317	MZNXCQWXVAGCJY-XPTSAGLGSA-N	268.309	1.509	30	1	CDEF	
CC1(C)C[C@H](O)C[C@@]2(C)[C@@H](CO)[C@]3(CC[C@H]12)CO3	2356635403	YQPIUTNSNHPICW-PRSHDEELSA-N	254.370	1.961	30	1	CDEF	
Cc1cccc([C@H]2O[C@@H]2S(=O)(=O)N2CCOCC2)c1	26294776	UNKVGIKEAKWBKV-CHWSQXEVSA-N	283.349	1.054	30	1	CDEF	
N#Cc1c(N2CCOCC2)cc(-c2ccco2)oc1=O	28703357	PDONRSHWGZOHKI-UHFFFAOYSA-N	272.260	1.608	30	1	CDEF	
C=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2CC(C)(C)[C@H](O)[C@H]2[C@]13C	36519533	QWVCSXCJPOOQML-GVDGIJOSSA-N	250.338	1.488	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)[C@@H](O)CC=C(C)[C@@H]2[C@H]1O	38601715	AXEGVGVJBISYSU-HAFSJTIUSA-N	280.364	1.820	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)[C@H](C)C(=O)[C@@H]1O[C@@H]13	238739498	ILXNJGJFJRUHHW-IGRWEYARSA-N	262.305	1.487	30	1	CDEF	
CCCCCCCCN[C@@H]1C[C@H](C)[C@H](O)[C@H](O)[C@H]1O	253859806	LKPDQDJZDVIQEG-AICCOOGYSA-N	273.417	1.428	30	1	CDEF	
C=C(C)n1c(=O)n(C(C)=O)c2ccc([N+](=O)[O-])cc21	1857761062	SPBFXJNHCRZXNA-UHFFFAOYSA-N	261.237	1.862	30	1	CDEF	
O=C(NO)[C@@H]1COC(c2ccc(F)c(C(F)(F)F)c2)=N1	13474895	GXXKFVYNHMJXFV-QMMMGPOBSA-N	292.188	1.495	30	1	CDEF	
CC(=O)C1=CN=C2C(=O)N(c3ccccc3)N(C)[C@]12C	1650933	GGANKQWNJSQFLS-OAHLLOKOSA-N	269.304	1.566	30	1	CDEF	
CCOc1ccc(/C=N\C23CN4CN(CN(C4)C2)C3)cc1	102649484	GQXHWOTUMFLXAB-IDUWFGFVSA-N	286.379	1.062	30	3	CDEF	
Cn1cc(C(N)=O)c(Nc2ccc(C#N)cc2F)cc1=O	28821877	ATMXVROVZVMUOI-UHFFFAOYSA-N	286.266	1.239	30	1	CDEF	
O=C1Nc2[nH]cnc2[C@@](C#CC2CC2)(C(F)(F)F)N1	27644732	PWALRJKMUNJVPI-JTQLQIEISA-N	270.214	1.716	30	1	CDEF	
C=CCNC(=S)N1Cc2ccccc2-n2nncc2C1	61924139	NHAPRASUTLZEMS-UHFFFAOYSA-N	285.376	1.643	30	3	CDEF	
N#Cc1c(NCCCCc2ccccc2)nc(N)[nH]c1=O	29557657	IQFFBDOAJILKBR-UHFFFAOYSA-N	283.335	1.659	30	1	CDEF	
CN1[C@@H]2CC(OC(=O)c3c[nH]c4ccccc34)C[C@@H]1[C@H]1O[C@H]12	135926266	NVYPANNIKFKQTB-AUHGHERWSA-N	298.342	1.937	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)C(=O)CC[C@@]3(C)O[C@]231	238752821	FKWYQLQOMUGIDI-HCXPXOSBSA-N	264.321	1.855	30	1	CDEF	
CC(C)=CC[C@]12O[C@H]1[C@@H](O)c1c(O)ccc(O)c1C2=O	15045281	JKTLFSKVSSOXNI-AEGPPILISA-N	276.288	1.821	30	1	CDEF	
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)cc1C(=O)O	200849454	OQIKHANGXVRDCC-UHFFFAOYSA-N	272.216	1.451	30	1	CDEF	
C[C@H](C(=O)O[C@H]1C[C@H]2[C@@H]3O[C@@H]3[C@@H](C1)N2C)c1ccccc1	2356609246	SQZSJGGSKOCLQO-RCECBESJSA-N	287.359	1.946	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC[C@H]3O[C@@]3(CO)CC[C@@H]12	70454308	KDQGMEXTUQAXLS-GZVIBCHFSA-N	264.321	1.734	30	1	CDEF	biogenic,in-vitro
N#Cc1c[nH]c2c(C(N)=O)ccc(OC3CCNCC3)c12	95920689	LJQBAOLMNHGSQC-UHFFFAOYSA-N	284.319	1.269	30	1	CDEF	in-vitro
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@@](O)(C=O)[C@@]2(O)C1	238750273	IITYBZWPSVSQLZ-NMFUWQPSSA-N	282.336	1.279	30	1	CDEF	
N#CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1	1772655439	ZZKIQQDWLFVAHC-RYUDHWBXSA-N	275.695	1.592	30	1	CDEF	
CC1(C)CC2=C(C1)[C@@](C)(O)CC1=C(COC1=O)C2=O	14499848	BGQJAZROCGOSFK-HNNXBMFYSA-N	262.305	1.680	30	1	CDEF	
Cc1c(C#N)c2nnn(C)c(=O)n2c1-c1ccccc1	1862651	XWPAERWARDJSEV-UHFFFAOYSA-N	265.276	1.275	30	1	CDEF	
C=C1CC[C@H](O)C(C)=C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@@H]1O	2356435964	VROLYSQPOBJAOX-QMVSFRDZSA-N	266.337	1.572	30	1	CDEF	
C[C@@H]1CC(=O)C=C2CCC([C@@](C)(O)CO)=C[C@@]21C	2356804128	XRCGRSDSMPDFDA-KMUNFCNLSA-N	250.338	1.992	30	1	CDEF	
COc1ccc(SC/C=N/NC(N)=S)cc1	653718508	OSXHBWBKERXUOM-WUXMJOGZSA-N	255.368	1.606	30	1	CDEF	
C[C@]12CCC(=O)C=C1Cc1cc3c(O)nc(O)nc3nc12	587560938	CPFXWAJOVQRGHH-HNNXBMFYSA-N	283.287	1.539	30	1	CDEF	
N#CCCN(CCC#N)C(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2	13464441	QUUQWFYYQPVXQT-FRRDWIJNSA-N	274.393	1.955	30	1	CDEF	
CC(C)=CC(=O)Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	17188015	RWHCYZSDNPZFTA-UHFFFAOYSA-N	287.275	1.909	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C/C=C(\C)[C@@H](O)CCC(=C)[C@H]2O	169369385	OQLLMYANUCIQRY-PBAWPPJPSA-N	264.321	1.492	30	1	CDEF	
NC(=NNC(=S)N1CCCCCC1)c1ccc(F)cn1	1857564434	SELYDTHSOIWFKD-UHFFFAOYSA-N	295.387	1.592	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@](C)(O)[C@@H]2C[C@@H](O)C(C)=C[C@@H]12	2356430661	YMCUJJNBPMHFGO-JAAXMTQOSA-N	280.364	1.820	30	1	CDEF	
C[C@@H]1C(=O)C2=C(C=C3CC(C)(C)C[C@@H]31)C(=O)O[C@H]2O	2356755467	NSHDJZUTLGURRX-LTRYTXMFSA-N	262.305	1.740	30	1	CDEF	
S=C(N/N=C\c1ccc(Cl)cc1)N1CCOCC1	33306326	MNHGSIUSDLWUBY-ZROIWOOFSA-N	283.784	1.881	30	1	CDEF	
CCOC(=O)CN1C(=O)[C@H](OC)[C@@H]1C(S)(CC)CC	73162944	JHDDWDFFRMDJLQ-GHMZBOCLSA-N	289.397	1.264	30	1	CDEF	
COC(=O)C#C[C@H](O/C=C/C(=O)OC)C(C)(C)C	49069414	GLIULNJTXUROMD-DDXVTDLHSA-N	254.282	1.281	30	1	CDEF	
CC1(C)CC(=O)C2=C(C[C@@H]3C[C@H](C(C)(C)O)O[C@H]3[C@H]2O)O1	199921709	DZAJOXRUACGTEM-DQBQHTNRSA-N	296.363	1.318	30	1	CDEF	
CCCCCCCCN[C@@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	136582818	LKPDQDJZDVIQEG-KJWHEZOQSA-N	273.417	1.428	30	1	CDEF	
CN1CCc2cnn(C)c2[C@]1(C=O)c1ccccc1	963954176	HDMZYFVBWPEECX-HNNXBMFYSA-N	255.321	1.351	30	1	CDEF	
Cc1ccc(C#N)cc1Oc1ccc2c(c1)B(O)OC2	207311997	RFPHHYISHBUZLD-UHFFFAOYSA-N	265.077	1.877	30	1	CDEF	
C=CC1([C@@H](N)C(=O)N2[C@H]3C[C@@H]3C[C@@H]2C#N)CCCC1	101366901	XRSXFIGDFPLGOG-RNJOBUHISA-N	259.353	1.573	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@]3(C)CC[C@@H]12	238754382	HUJLNUHHBACWHZ-SNDCPEPLSA-N	264.321	1.733	30	1	CDEF	
C[C@]1(c2ccccc2Cl)[C@@H](C#N)C(=O)NC(=O)[C@H]1C#N	254224394	OKPLPGSFIVHOTL-WDAIWFPHSA-N	287.706	1.534	30	1	CDEF	
CN(C)c1ccc(/C=C/C(=O)[C@H]2CCOC2=O)cc1	299833504	PCFGXKZPUPCFHJ-OQHXTRMZSA-N	259.305	1.898	30	1	CDEF	
N#Cc1ccc(OCc2nc3cncnc3[nH]2)cc1	587190567	LXKVLAXWKFJXLK-UHFFFAOYSA-N	251.249	1.804	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnn(C)c1CO	587902993	UHHQOUICCOFXEU-UHFFFAOYSA-N	276.723	1.974	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(CNC(C)=CC1=O)[C@@H](C2)C3=O	587437890	BABGZUBZNOWLRX-MEDUHNTESA-N	285.299	1.258	30	1	CDEF	
O=C(O)/C(O)=C/C(=O)c1ccc(N2CCCC2)cc1	1857634655	QSSKNSAUMQJGPY-LCYFTJDESA-N	261.277	1.996	30	1	CDEF	
C[C@H]1C(=O)C2=CC(C)(C)C[C@]2(O)[C@@]2(C)C[C@@H](O)[C@@H]12	1857634843	VDPYYBKYFBILOM-UXZBUUOASA-N	250.338	1.680	30	1	CDEF	
C[C@@]1(O)C=C[C@@](C)([C@@]2(C)CC(=O)C=C2CO)CC1	14768827	MKMOUQVTTUPKSO-KFWWJZLASA-N	250.338	1.992	30	1	CDEF	
C#C[C@H]1CC[C@@H](C#N)N1C(=O)CNC1CCCCC1	14950312	GFCJINGFBXPTAG-KBPBESRZSA-N	259.353	1.425	30	1	CDEF	
C=CC[C@@]12C[C@@H](C(C)(C)O)OC1=CC(=O)[C@H](O)C2	2356387899	KURYOBCHJQFVNV-SCDSUCTJSA-N	252.310	1.326	30	1	CDEF	
C=C(CO)[C@@H]1CC=C2[C@H](O)C[C@H](O)[C@@H](C)[C@@]2(C)C1	2356481069	BTDPURYQPFUDPF-GBIGGCNCSA-N	252.354	1.639	30	1	CDEF	
C=C(CN[C@H]1C[C@@H](C(C)(C)C)CC[C@@H]1O)S(C)(=O)=O	29342485	QWDXOTHEEBDYFS-AVGNSLFASA-N	289.441	1.710	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@@H]1C(=O)C=C(CO)[C@@]2(O)CO	2356590636	XDCICCSDIUXWSU-YUELXQCFSA-N	268.353	1.044	30	1	CDEF	
C=C(C(=O)OC)[C@@H]1CC[C@]2(C)CC[C@H](O)C(=C)[C@]2(O)C1	2356592965	RWRPPUAVXVJQRF-OCVGTWLNSA-N	280.364	1.964	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(C=CC(C)=O)O[C@@H]3C[C@@H]12	2356711672	NGAVJIMZMAIVPV-WHTBPNCESA-N	262.305	1.797	30	1	CDEF	
O=C(CCC1=CCN(CCc2ccccc2)C1=O)NO	66074455	NMBBNWZQBOQDMK-UHFFFAOYSA-N	274.320	1.283	30	1	CDEF	
C=CCCCCC[C@H](O)[C@H](O)CC#CC#C[C@H](O)C=C	33831425	WNVDKDQMWFSCPI-IXDOHACOSA-N	276.376	1.789	30	1	CDEF	endogenous,in-man
O=C1/C(=C/c2ccc(=O)n(O)c2)Oc2cc(O)ccc21	142366365	SFGCAZJFHWIMTD-XGICHPGQSA-N	271.228	1.407	30	1	CDEF	
C=C(C)[C@@H](O)[C@H](O)c1cc2ccc(=O)oc2c(O)c1OC	141835864	VASODPIYHNBDJM-VXGBXAGGSA-N	292.287	1.478	30	1	CDEF	
Cn1c(=O)c(C#N)c(-c2ccccc2)n2c(CC#N)nnc12	96910351	OBGDHPMJFUKSIV-UHFFFAOYSA-N	290.286	1.033	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@]3(O)C[C@H]4O[C@@]4(C)[C@@H]3C[C@H]12	238777667	DRJMCIFWLHCUNP-SFTLASEISA-N	264.321	1.423	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H](C)C(=O)C[C@@H]12	257371766	ZAPNUFCAIXITRW-LERYKWHZSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
CN(C(=O)CC#N)[C@H]1CCCN(c2ncnc3[nH]ccc23)C1	1772602155	JEYFUWJVRMLTRZ-NSHDSACASA-N	298.350	1.299	30	1	CDEF	
C=C1[C@@H](O)C[C@@H]2[C@@H](C)C[C@@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	13326722	IBIJTDJAWRYXRF-PBBUGPFTSA-N	266.337	1.118	30	1	CDEF	in-man
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)C[C@@H](O)C(=C)[C@H]21	13585453	CXFAEUSGWYVIJU-XFKURJONSA-N	264.321	1.182	30	1	CDEF	
N#CN/C(=N\[C@H]1C[C@H]2CC[C@@H]1C2)Nc1ccc(N)nc1	13600742	IGOWUPPVYHMIRR-UMNHJUIQSA-N	270.340	1.691	30	1	CDEF	
[N-]=[N+]=Nc1nccc2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c12	29217981	UJVHTVKZWNKSJE-DJLDLDEBSA-N	276.256	1.014	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCC(=O)[C@@]3(C)[C@H](O)[C@H]12	29134564	IOUNDPHKKPZPKB-UEIZXJDVSA-N	264.321	1.470	30	1	CDEF	
O=S(=O)(CC#CCCCC#CCO)c1ccccc1	26671117	KKFALDNLPWIMEF-UHFFFAOYSA-N	276.357	1.630	30	1	CDEF	
CC1(C)CC(=O)C2=C(C[C@]3(O)C[C@@H](C(C)(C)O)O[C@H]3C2)O1	2356695104	SZJDSGYDVCCKMU-XEZPLFJOSA-N	296.363	1.462	30	1	CDEF	
C=C[C@H](OC(C)=O)[C@@H]1O[C@@H]1C=C[C@@H]1O[C@H]1[C@@H](C)OC(C)=O	2356711740	UGPWXDHKBYGURJ-XXKUCNSBSA-N	296.319	1.147	30	1	CDEF	
CCO/N=C/c1ccccc1O[C@H](C)C1=NCCN1	45506721	BVWLLEDYRCHASI-JDAJCMJVSA-N	261.325	1.826	30	1	CDEF	
COc1cc(O)c2c(c1)OC/C(=C1\C=C(C)C(=O)O1)C2=O	238784714	AVUKMQFSADCLAL-LUAWRHEFSA-N	288.255	1.733	30	1	CDEF	
CS(=O)(=O)N1CCC[C@]2(CC[C@H](CCC#N)O2)C1	96018988	SJVXSLRIQNZJKO-RYUDHWBXSA-N	272.370	1.263	30	3	CDEF	
C=C1C(=O)O[C@H]2C=C(C)[C@H]3[C@@H](O)C[C@](C)(O)[C@H]3C[C@H]12	238742993	VNPALOJXXXSTCR-IJPHXGJKSA-N	264.321	1.182	30	1	CDEF	
C/N=C1/NC[C@H](c2cccc(NC(=O)c3ccco3)c2)N1	473115441	SRQPLUNNRWWDRY-GFCCVEGCSA-N	284.319	1.752	30	1	CDEF	
C1C[C@H]2O[C@H]2C[C@H]1C1OCC2(CC[C@H]3O[C@H]3C2)CO1	100049422	QHOMCUUGNPEUCT-ZIHWQZICSA-N	266.337	1.865	30	1	CDEF	
COC1=CC(=O)C[C@]2(CCc3cccc(O)c32)C1=O	1772596315	VAMHEQWFNJSLHD-HNNXBMFYSA-N	258.273	1.648	30	1	CDEF	
CCOC(=O)[C@H]1CC(=O)C=C(OC(=O)C2CC2)C1	13836350	LTAQEJVORRDKTA-VIFPVBQESA-N	252.266	1.366	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3CC[C@@]2(C)[C@@H](O)CC1=O	15057690	RARZBOWMYCHUMB-RKDJDTAZSA-N	264.321	1.614	30	1	CDEF	endogenous,in-man
C=CCNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3	1857753446	GIXIYLOKYKETBF-UHFFFAOYSA-N	298.346	1.057	30	1	CDEF	
C=C(C)[C@@H]1CC[C@@]2(C)[C@H](C(=C)C[C@@H](O)[C@H]2O)[C@H]1O	2356394782	GJFLKNRHCVYMLQ-MTWVNVMRSA-N	252.354	1.638	30	1	CDEF	
COC1=C(O)O[C@@H]([C@@H](O)CSc2ccccc2)C1=O	100908145	YHNOMKUOJQKUBM-ONGXEEELSA-N	282.317	1.481	30	1	CDEF	
CCC(=O)N(O)C[C@@H](Cc1ccccc1)C(=O)O	27748732	NTLCBKAAVMURGA-LLVKDONJSA-N	251.282	1.558	30	1	CDEF	
COc1ccc(S(=O)(=O)CC#C/C=C\C#CCO)cc1	27733971	JHCJJIKVLVVQRW-IHWYPQMZSA-N	290.340	1.024	30	1	CDEF	
C[C@@H]1CC(=CC[C@H](CC(N)=O)CC(=O)O)C(=O)[C@H](C)C1	2356513207	VUHCEJPYCQSKEW-HBNTYKKESA-N	281.352	1.904	30	1	CDEF	
C=C[C@H](O)C#CC#C[C@H](O)C=C[C@H](O)CCCCCC	2356598592	VAHRGQLBSHWDKX-BBWFWOEESA-N	276.376	1.789	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2C(=O)C=C(C)[C@]2(O)C1	2356618400	RCSZMJVNECFRFC-DGFVYPATSA-N	264.321	1.940	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CC[C@H](O)[C@H]3[C@@H](OC(C)=O)[C@H]12	238751405	PQVLWVOSCRPJHS-ZJWOIPNTSA-N	294.347	1.443	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H]4O[C@H]4[C@H](O)[C@]3(C)C[C@H]12	238765240	XPNBRTWIMIGGMT-DBWIBMCBSA-N	264.321	1.279	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)CC1(CCN(CC#N)CC1)O2	587396929	XITQLOBPPCWUMW-UHFFFAOYSA-N	285.347	1.901	30	1	CDEF	
O=C1C=C/C(=C\NNC(=S)Nc2cccnc2)C(O)=C1	13119271	BRIYRJKLRHGGTN-VQHVLOKHSA-N	288.332	1.337	30	3	CDEF	
C[C@H]1C/C=C\C(=O)c2c(O)cc(O)cc2CC(=O)O1	14714526	UCKXWYAPJJITRZ-LTMVXPGCSA-N	262.261	1.715	30	1	CDEF	
C=C1CC[C@H](C(C)(C)O)[C@@H]2C=C(C(=O)O)C[C@H](O)[C@@H]12	2356323940	FXVAJBWMLGTBOJ-CYDGBPFRSA-N	266.337	1.732	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C1	2356393213	CRFWXWCXVKSPOS-OICBVUGWSA-N	264.321	1.940	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)[C@H](O)CC(=C)[C@H]2[C@H]1O	2356394781	GJFLKNRHCVYMLQ-HGPDSQILSA-N	252.354	1.638	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)C=C[C@@H]3O[C@]3(C)C[C@H](O)[C@@H]12	2356408209	XTYQOHXCXBVUDL-GGAZOKNXSA-N	262.305	1.509	30	1	CDEF	
C[C@@H](CS)C(=O)N1C(=O)[C@H]2CCCC[C@H]2[C@@H]1C(=O)O	28096360	SZZIPICGSZDZRE-QCLAVDOMSA-N	285.365	1.181	30	1	CDEF	
COc1ccc(C[C@H](N)C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1	103241544	YIYAUIWJPDJXEC-OBJOEFQTSA-N	291.326	1.028	30	1	CDEF	
C=C(C(=O)O[C@@H]1C[C@H]2N[C@H]1[C@H]1O[C@@H]21)c1ccccc1	2356704669	CSOVVIZBUODROO-XGFWRYKXSA-N	257.289	1.123	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C[C@H](O)C3=C(C)C[C@@H](O)[C@H]12	2356718268	PHEJDEZIDONUKJ-GIFSMMMISA-N	262.305	1.246	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNCc1ccc(CO)o1	2356832373	IAQOOGLHZIGFIE-RDBSUJKOSA-N	274.364	1.205	30	1	CDEF	
O=C(NO)[C@H](Cc1ccc(O)cc1)NCc1ccccc1	35075539	CPXISZBTGFMLRW-HNNXBMFYSA-N	286.331	1.599	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)[C@H](O)C(=C)CC[C@@H]12	238749715	JRYNTQNUYYMUED-YPCZFHFISA-N	264.321	1.492	30	1	CDEF	
CC(C)=C1C[C@@H](O)[C@@](C)(O)CC[C@H](O)/C(C)=C\C1=O	95589581	AGMVUQMPIYDZOG-LSLMRWIDSA-N	268.353	1.495	30	1	CDEF	
Cn1cc2c(=O)n(/N=C/c3ccccc3)cnc2n1	984694	AESFKJYLIBJDPY-VIZOYTHASA-N	253.265	1.012	30	3	CDEF	
C/C(=N\NC(=S)NC(C)C)c1nc2ncccc2[nH]1	17257585	WRTPYTYTESWSSN-CAOOACKPSA-N	276.369	1.554	30	1	CDEF	
Oc1ccc(/C=N/n2c(O)csc2=S)c(O)c1O	169688607	UJMYSZKADQGHKS-QDEBKDIKSA-N	284.318	1.984	30	1	CDEF	
O=C(O)[C@H]1CCCN(CCO/N=C/[C@@H]2C[C@H]3C=C[C@H]2C3)C1	1857542309	FFWWPGAEKADGNZ-IWRKGRKFSA-N	292.379	1.998	30	1	CDEF	
CC=CC=C[C@@H]1CC2=C[C@H](O)[C@](C)(O)C(=O)C2=CO1	2356429169	MQQXGFIISQUUJF-ZLDLUXBVSA-N	262.305	1.413	30	1	CDEF	
C[C@@H]1CC(/C=N/c2ccccc2)=C2NC=C(C(=O)O)C(=O)N21	101173466	VNNUGFDBVGQFFV-UWOUAGFBSA-N	297.314	1.793	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]34O[C@@H]3CC[C@H](C)[C@@]4(C)C[C@]12O	2356653960	MTWJZPQSLLTADW-CBEDKGEXSA-N	264.321	1.567	30	1	CDEF	
CC#CC#CC#CC#CC=C[C@@H](CO)OC(C)(C)C	2356691862	ZLSVDVPVDVZXQC-INIZCTEOSA-N	254.329	1.752	30	1	CDEF	
C=C1[C@@H](C(=O)O)[C@@]2(C)CCC[C@@](C)(C(=O)O)[C@H]2C[C@H]1O	2356720325	XEHJYBQKYQRULM-YRRINSJYSA-N	282.336	1.905	30	1	CDEF	
CO[C@]12[C@H](O)CC[C@@]1(CO)[C@@H]2[C@@]1(C)O[C@@H]1CC=C(C)C	40575467	AGOSTXQIBMVBEZ-XMEMRUQMSA-N	282.380	1.649	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)N[C@H](CN)C1CCCCC1	40972992	JSBBPBYPNTXUOQ-QWHCGFSZSA-N	264.373	1.592	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1cccc(O)c1	195519213	FMOPSBKAWYAZLA-FNORWQNLSA-N	280.088	1.506	30	1	CDEF	
O=C1C=CC2=C(OC[C@@H]3c4cc5c(cc4O[C@H]23)OCO5)C1=O	40918462	QQOGWHMQKKWDGX-RFAUZJTJSA-N	298.250	1.252	30	1	CDEF	
O=C(CCCOc1ccc2c(c1)CCC(=O)N2)NO	222845358	KURKLCDCONDZGL-UHFFFAOYSA-N	264.281	1.236	30	1	CDEF	
C=C1CC[C@H](C(=C)C)C[C@@H](O)C(=C)[C@H](O)C[C@@H]1O	238788259	OLVCNACAKVBEBV-BYNSBNAKSA-N	252.354	1.948	30	1	CDEF	
N#Cc1cc(-c2nc3c(N)ncnc3[nH]2)ccc1O	587187194	DRGACYZAISVPEG-UHFFFAOYSA-N	252.237	1.179	30	1	CDEF	
O=C(NO)[C@H]1COC(c2ccc(C(F)(F)F)cc2)=N1	13474920	RGIHLNUBYSKVFT-MRVPVSSYSA-N	274.198	1.356	30	1	CDEF	
C=C1CCC=C(CO)C(=O)C[C@@H]2[C@H]1C[C@]2(C)CO	2356439653	YFJGKPLRMWQNGT-GZBFAFLISA-N	250.338	1.849	30	1	CDEF	
C=CC[C@]1(O)C[C@@H]2C[C@@H](C(C)(C)O)OC2=CC1=O	2356417092	PQDCOKRPDKAYGB-WFBYXXMGSA-N	252.310	1.326	30	1	CDEF	
Cc1ccc(C(=O)/C=C\c2nc3c(O)nc(=N)[nH]c3[nH]2)cc1	587966067	ROCAIVQYSKHULV-SREVYHEPSA-N	295.302	1.676	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)CCC(=C)[C@@]21O	13486660	CFUWPZZLCJXNSQ-ZCRGAIPPSA-N	264.321	1.326	30	1	CDEF	in-man
CC1=C[C@]2(CC1=O)[C@H](C)[C@H](O)C[C@@H](C(C)(C)O)[C@H]2O	2356326407	WTTNXIZAGOHTSS-DAHVATMRSA-N	268.353	1.041	30	1	CDEF	
COC1=CC(=O)/C(=C2\NNC=C2c2nc(C)cs2)C=C1	104012694	JGTKINXHGYRMHP-RAXLEYEMSA-N	287.344	1.824	30	3	CDEF	
C[C@@H](O)COc1ccc(NC(=O)CC[S+](C)C)cc1	27074546	IUQYIBNVBVMSGK-LLVKDONJSA-O	284.401	1.653	30	1	CDEF	
C=C1CO[C@]2(O)C[C@H](C)C3=C(C[C@@](C)(CO)C3)[C@@]12O	2356720460	AUSSNWVQWKASCI-JVOAXRGISA-N	266.337	1.121	30	1	CDEF	
CC1=C(C)C(=O)C2=C(C#CCCC[C@@H](O)C#C2)C1=O	43241822	LGQCEKUMJFCTJN-GFCCVEGCSA-N	254.285	1.323	30	1	CDEF	
COC(=O)[C@@]1(C)CC(C)(C)[C@@H]2[C@@H](O)C[C@@H](C)[C@H](C=O)[C@@]21O	40404424	RSSBVGMNANJWQY-UGWIWPNDSA-N	298.379	1.159	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](C)[C@@H]1[C@@H]2[C@](C)(O)CC[C@H]1O	238758652	VFLQIGPZQYBWKD-HMCVKIDRSA-N	266.337	1.262	30	1	CDEF	
C=C(CCC(=O)O)C(=O)[C@]1(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]21	238767954	CTIVZBHKUZPFEV-MJVIGCOGSA-N	280.320	1.954	30	1	CDEF	
N#Cc1cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)ccc1N	587250465	WOIGOPWJZPWNRV-UHFFFAOYSA-N	286.258	1.217	30	1	CDEF	
C[C@@H]1C/C=C\C(=O)c2c(O)cc(O)cc2CC(=O)O1	5763462	UCKXWYAPJJITRZ-DLRBJTRDSA-N	262.261	1.715	30	1	CDEF	
Cc1cccc(Cn2c(N)c(C#N)c3c(N)ncnc32)c1	5931229	VTOARTRQNFSDPQ-UHFFFAOYSA-N	278.319	1.824	30	1	CDEF	
C=CCCCCC(=O)N[C@H]1CN(C(=O)CCC=C)C1=O	169325296	SFRMNBHEMRNNQD-LBPRGKRZSA-N	278.352	1.553	30	1	CDEF	
N#Cc1c(-c2ccccc2)[n+]([O-])c2ccccc2[n+]1[O-]	3962494	UEVRLCVBDJUNJX-UHFFFAOYSA-N	263.256	1.645	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1C[C@H](c2ccc(O)cc2)CN1	28714254	XVPUBQMCRWJTLA-YDHLFZDLSA-N	285.347	1.352	30	1	CDEF	
CCCCc1ccc(C2=N[C@H](C(=O)NO)CO2)cc1	26844872	JLINBIPIQWAJTF-LBPRGKRZSA-N	262.309	1.680	30	1	CDEF	
C[C@H](C#CCN1CCCC1)N(C)C(=O)C(F)(F)F	27649135	UECJYWWGFQYNFJ-SNVBAGLBSA-N	262.275	1.495	30	1	CDEF	
Cc1cccnc1C#Cc1ccc(S(N)(=O)=O)cc1	29123971	UXYCXVOSKMVQHR-UHFFFAOYSA-N	272.329	1.437	30	1	CDEF	
COc1nc(C[C@@]2(c3ccccc3)CO2)cc(=O)n1C	27522191	YLTYYRVQYFOZMI-HNNXBMFYSA-N	272.304	1.257	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@H](O)C[C@H]3O)C[C@@H]12	2356534181	XCGRJSZSZBYZRC-QUQNROOTSA-N	264.321	1.326	30	1	CDEF	
CC1=C[C@H](O)C[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]2CC1	2356655459	GMKFHCZCFMYEIV-FTWLFHFGSA-N	266.337	1.813	30	1	CDEF	
C=CCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1	27181304	WAZNDCJTANFYJG-UHFFFAOYSA-N	273.340	1.437	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1CC[C@@](C)(O)[C@@H]1C[C@H](O)C(=C)[C@H]21	36378747	QEQYBEMGCMGLMJ-ITTXBHIMSA-N	264.321	1.182	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1ccc(O)cc1	195523882	YARZBPMCBOKJRU-KRXBUXKQSA-N	280.088	1.506	30	1	CDEF	
C/C(=N\NC(N)=S)C1[C@H]2[C@H]3C[C@@H]4[C@@H]2[C@@H]2C[C@H]4[C@H]3[C@@H]12	261073328	ALFWJIDUOABPHT-FPHZIKEBSA-N	261.394	1.590	30	3	CDEF	
Cc1ccnc2c1CCN[C@@]21C=CC(=O)c2cccnc21	963065570	FQVWWQLPCMDXDP-KRWDZBQOSA-N	277.327	1.927	30	1	CDEF	
CC(C)(C)OC(=O)[C@H](C#N)C(=O)c1ccc(C(=O)O)[nH]1	5950480	QXZLUBFLEDUMDB-SSDOTTSWSA-N	278.264	1.377	30	1	CDEF	
NC(N)=NC(=O)c1ccc(-c2cc(F)cc(F)c2)o1	13642720	VGEVGQDYYKKIQB-UHFFFAOYSA-N	265.219	1.638	30	1	CDEF	
CCCC(=O)/N=C(/N)N/N=C/c1c[nH]c2ccc(O)cc12	13741845	PZPZCUNBNZRJPQ-CAOOACKPSA-N	287.323	1.438	30	1	CDEF	
CC(=O)N1Cc2cnnn2-c2ccccc2[C@H]1C#N	61942566	WMESCNNUEKDBBH-CYBMUJFWSA-N	253.265	1.194	30	3	CDEF	
CC=C(Cl)[C@]12O[C@]1(Cl)[C@@H](O)C=C(OC)[C@@H]2O	2356530400	CLAFUBPFUBWURK-AXTSPUMRSA-N	267.108	1.099	30	1	CDEF	
C=C1[C@H]2C(=O)CC(=C)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@H]1O	2356533454	GEIBYCLALAGPDY-OOVPRPNNSA-N	262.305	1.246	30	1	CDEF	
CC(=O)C1=C(C)[C@](C)(OCCc2ccccc2)NC1=O	27314601	AWHRFAJWQNYEDR-INIZCTEOSA-N	273.332	1.997	30	1	CDEF	
O=C(NO)c1ccc(C(=O)NCCc2ccccc2)cc1	34051306	UKIHJVNAWJGYAJ-UHFFFAOYSA-N	284.315	1.778	30	1	CDEF	
CC(C)C[C@H](NC(=O)NCc1cccc(F)c1)C(=O)NO	95558131	WXFOPRULEBBAOM-LBPRGKRZSA-N	297.330	1.545	30	1	CDEF	
O=C(/C=C/C=C/C[S@@](=O)c1ccccc1)NO	13679848	AMMDUSYLWDSPTB-JYOYDEJESA-N	251.307	1.412	30	1	CDEF	
CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C	14618774	NESRXFGQJARQNM-LJIZCISZSA-N	296.363	1.378	30	1	CDEF	endogenous,world
C[C@@H]1[C@H]2C(=O)C(C(C)(C)O)=C[C@@]23O[C@@]1(O)CC[C@H]3C	2356382741	MKHDBFQTIUPTFT-JMAFBPSCSA-N	266.337	1.406	30	1	CDEF	
C=C1C(=O)O[C@]23C[C@@H]1CCC(CO)=C2C(=O)C=C3C	100077434	SPZKJZJNPQNEKT-BONVTDFDSA-N	260.289	1.456	30	1	CDEF	biogenic,in-vitro
O/N=C\c1ccc[n+](C/C=C/C[n+]2cccc(/C=N\O)c2)c1	28568122	IDKFNHOIFZEXMO-OMASKVFHSA-P	298.346	1.134	30	1	CDEF	
C=C(C)C#CC1=C[C@H](O)C[C@](O)(CC=C(C)C)[C@H]1O	2356433884	XUCFPGHFHVYLOU-HRCADAONSA-N	262.349	1.705	30	1	CDEF	
C/N=c1\scc(C)n1/N=C\c1ccc2c(c1)OCO2	33410551	YOZPQVTVHKUPCG-NRUJYXQQSA-N	275.333	1.999	30	1	CDEF	
C[C@@H](Cc1nc2cc(C#N)c(C#N)cc2[nH]1)N(C)C	587191358	LJZSEZKCOXAWAE-VIFPVBQESA-N	253.309	1.799	30	1	CDEF	
Cc1ccnc2c1CCN[C@]2(CN)c1cccc(C#N)c1	963072563	SYKOSRIJZZWJBY-QGZVFWFLSA-N	278.359	1.610	30	1	CDEF	
CC(=O)N[C@@H]1c2cc(C#N)ccc2C(=O)C(C)(C)[C@H]1O	13832178	VTKGZMMBHIEPPY-OCCSQVGLSA-N	272.304	1.319	30	1	CDEF	
CC(C)OC1=C(CC2(C)OCCO2)C(=O)C12OCCO2	1860374	PBDWAPJHJUDGOZ-UHFFFAOYSA-N	284.308	1.144	30	1	CDEF	
CCOC(=O)[C@@H]1O[C@]1(C)[C@H]1CCC[C@H]1C(=O)OC	2356284109	NYFSLFFIXQKETN-KEPMVKOISA-N	256.298	1.296	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCOC2=O)[C@@H]1O	26280448	URDVPKNCLOVDLN-STQMWFEESA-N	288.303	1.583	30	1	CDEF	
O=C(O)C1=C(N[C@@H]2C[C@@H]2c2ccccc2)OCC1=O	29552700	AFDWFMPLEJPEJT-NXEZZACHSA-N	259.261	1.028	30	1	CDEF	
CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)cc(OC)c1O	26940955	LNZYPLJUVIOKGI-SNVBAGLBSA-N	294.307	1.004	30	1	CDEF	
CC1=C2C(=O)C[C@H](C)[C@@H]2C[C@]2(O)[C@H](C1)OC(=O)[C@@H]2C	2356604425	VAFHCBUSDARPCD-KPTKRMKGSA-N	264.321	1.614	30	1	CDEF	
C=C1[C@H](O)C[C@@H]2C[C@]3(CO)CCC(C)(C)[C@@H]3[C@@]12O	2356637800	GFKKVCMMVHTMDU-RKEKIRQTSA-N	252.354	1.473	30	1	CDEF	
C=CCn1c(=O)c(NCCC(C)C)c2n(c1=O)[C@H](C)CN2	82211507	MSWJMLIZUDPRRX-LLVKDONJSA-N	292.383	1.641	30	1	CDEF	
C/C=C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](O)C2	5832892	GFTDIFRKHSPLIX-VNLWOOSYSA-N	262.305	1.414	30	1	CDEF	in-vitro
C=CCN(C)c1nc(NCCO)nc2c1ncn2C(C)C	13834582	SMIYJFXDXQQMIX-UHFFFAOYSA-N	290.371	1.434	30	1	CDEF	
COC(=O)/C=C1/N=C(N(C)/N=C/c2ccccc2)N=C1O	18211999	GBPRBSSPNZHULF-UMPOCWKLSA-N	286.291	1.335	30	1	CDEF	
CC1=C[C@@H]2C3=C(C)C(=O)O[C@]3(O)C[C@@H](C)[C@@H]2CC1=O	2356422818	JJCJJRFUZMOHDO-UXFCWIETSA-N	262.305	1.740	30	1	CDEF	
C=C[C@H]1[C@H]2C=C(CO)C[C@@]1(NC)c1ccc(O)nc1C2	2356732177	CARBLNGQAWBJFV-MKBNYLNASA-N	272.348	1.499	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@]4(C)O[C@@H]4C[C@H](O)[C@]3(C)CC[C@H]12	238736188	OAWNDSFRANSMHG-XUUGXOGISA-N	264.321	1.423	30	1	CDEF	
N#Cc1cn(O)c2ccc(C(F)(F)F)cc2[n+]1=O	377578550	VWVOJBWOMFESTD-UHFFFAOYSA-N	256.163	1.684	30	1	CDEF	
CCO[P@]1(=O)O[C@]2(C)C(=O)C=C[C@@]2(C)[C@@H]1C(=O)OC	169363150	GCURELXYNPGULU-MEILVIHMSA-N	288.236	1.692	30	1	CDEF	
CC1(C)CCC[C@@]2(C)[C@H]1C(=O)C=C1CO[C@@H](O)[C@@]12O	1857745980	FYRPLGHPNVTMAH-NEBZKDRISA-N	266.337	1.408	30	1	CDEF	
CC1(C)C=CC(=O)[C@@]23C(=O)O[C@@H]4OCC(=CC[C@@H]12)[C@H]43	14586978	CJZUKWREGMGONS-LIBKGXAOSA-N	260.289	1.614	30	1	CDEF	endogenous,in-man
C/C(=N\OC[C@@H](O)CNC(C)(C)C)c1ccccc1O	169327254	LUINIRWLIBZHHG-OOIIIRTPSA-N	280.368	1.882	30	1	CDEF	
O=C1C=CC=C/C1=C\NNC(=S)N[C@@H]1C[C@@H]2C=C[C@@H]1C2	100493097	LJSZJOYPTHYFJC-WKNNPZMSSA-N	287.388	1.499	30	1	CDEF	
Cc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1	103239135	MSTDINGDXPJLRY-IYBDPMFKSA-N	268.360	1.414	30	1	CDEF	
C[C@]12C[C@@H]3O[C@@H]3[C@]3(C)C(=O)O[C@@H](C=C4COC(=O)C=C41)[C@@H]23	2356679594	YESVFYJUFXNDLO-FVCRMDICSA-N	288.299	1.135	30	1	CDEF	
O=C(CCC1=CCCN(Cc2ccccc2)C1=O)NO	36338668	VTRRKLMLQRXLMP-UHFFFAOYSA-N	274.320	1.631	30	1	CDEF	
O=C1NC(=O)/C(=N/c2cccc(C(=O)O)c2)S1	33546558	JEJPKIHOSBQDGA-FLIBITNWSA-N	250.235	1.398	30	1	CDEF	
C=CCNC(=S)OCCN1C(=O)c2ccccc2C1=O	45495908	ZIDZDGJVFYAGSH-UHFFFAOYSA-N	290.344	1.360	30	1	CDEF	
C=C1CC[C@]2(O)[C@H]1CC1=C(C)C(=O)OC1=C[C@@]2(C)O	238734795	PKKHULQWBUJYHR-GLQYFDAESA-N	262.305	1.596	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2[C@H]1O	238781989	HNUWMSRPWULZEZ-CWFCOSEVSA-N	268.353	1.956	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CCC(=O)[C@@]21C	238735675	AVYCHSJMWUJUQZ-JPXUEEETSA-N	264.321	1.614	30	1	CDEF	
C[C@@H]1C(=O)O[C@]23C[C@H]4CCC[C@@H]5C(=O)O[C@H]([C@]54C)[C@]12O3	238777791	JHTSTOZAHFSHJV-RMBYJPJHSA-N	278.304	1.396	30	1	CDEF	
CCCCCCCCCC[C@H](O)[C@H](O)[C@@H](N)CO	257519718	QDBLJDVWLXPWOQ-MELADBBJSA-N	261.406	1.559	30	1	CDEF	in-vitro
C#CC(=O)N1[C@@H](C(=O)OCC)CS[C@H]1[C@H](C)CCC	473249656	XQOKDPZKQJYKMM-WZRBSPASSA-N	283.393	1.889	30	1	CDEF	
CC1(C)OC(=O)C(c2nc3cc(C#N)c(C#N)cc3[nH]2)=C1N	587254974	ATSJTXCEPFADOZ-UHFFFAOYSA-N	293.286	1.311	30	1	CDEF	
C#CCNC(=O)c1cn2c(n1)sc1ccccc12	1772640856	DHKBMFRXLMOYDJ-UHFFFAOYSA-N	255.302	1.912	30	1	CDEF	
COCCn1c(SCC#N)nnc1-c1ccccc1O	13123773	BBZOITZJWQXJBH-UHFFFAOYSA-N	290.348	1.913	30	1	CDEF	
CC(/C=C/[C@]1(O)C(CO)=CC(=O)CC1(C)C)=C\C(=O)O	13303586	ZGHRCSAIMSBFLK-DUZVNCIMSA-N	280.320	1.222	30	1	CDEF	endogenous,in-man
C#Cc1ccc(S(=O)(=O)/N=C(\O)NCC(C)C)cc1	13809292	RJLOGIRVRZRGTI-UHFFFAOYSA-N	280.349	1.516	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](OC(C)=O)[C@@H]3[C@H](O)[C@@H]12	2356451479	HJMKZIGEGUFLFR-RURCBZJYSA-N	294.347	1.443	30	1	CDEF	
CCO[P@]1(=O)O[C@@]2(C)C(=O)C=C[C@@]2(C)[C@@H]1C(=O)OC	64436428	GCURELXYNPGULU-XHQFPGHLSA-N	288.236	1.692	30	1	CDEF	
N#CCSc1ncnc2c1cnn2Cc1cccnc1	28895344	PVQISZHYVPDTCN-UHFFFAOYSA-N	282.332	1.885	30	1	CDEF	
CC#CC#CC#CC=C[C@H]1CCCO[C@H]1OC(C)=O	2356611186	NURYUQXBYDVVSK-HOTGVXAUSA-N	256.301	1.889	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@@H](C)C(=O)C[C@@H]12	70454393	ZAPNUFCAIXITRW-CDUHWDNDSA-N	264.321	1.326	30	1	CDEF	biogenic,in-vitro
CC1=C[C@@H]2[C@H]([C@H]3C=C[C@@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O	254096485	SYNMHQWAAMUPDP-YGNCBOEFSA-N	276.332	1.025	30	3	CDEF	
NS(=O)(=O)c1ccc2nc(C#Cc3ccccc3)[nH]c2c1	587953673	PWFLNIOHQBSMQI-UHFFFAOYSA-N	297.339	1.610	30	1	CDEF	
N#Cc1cnn2c(NC3CC3)cc(N3CCCC3)nc12	1772583780	JWYCHNCHZZSHLX-UHFFFAOYSA-N	268.324	1.775	30	1	CDEF	
COc1ccc([C@]2(C)CCN([C@H](C)C(=O)NO)C2=O)cc1	13491924	JRSHTLSUFIPCSG-BMIGLBTASA-N	292.335	1.079	30	1	CDEF	
C[C@@]1(O)C(=O)C=C2C=C(c3ccsc3)OC=C2C1=O	8860607	BFMXLVOMXDBDPR-CQSZACIVSA-N	274.297	1.832	30	3	CDEF	
COC1=C/C(=N/Nc2ccccc2C(=O)O)C=CC1=O	103755752	QPIZUBPCFNAEPF-OQLLNIDSSA-N	272.260	1.822	30	3	CDEF	
Cc1ccc(C2=C(N3CC3)C(=O)C=C(N3CC3)C2=O)cc1	100890660	WNKWVBKPGOPSPO-UHFFFAOYSA-N	280.327	1.373	30	1	CDEF	
C=C(C)CN1CCN(CC(C)C)[C@@H](C2=NCCN2)C1	29390401	ZJDRSUUTIHVPBM-CQSZACIVSA-N	264.417	1.206	30	1	CDEF	
C=C1C[C@]2(C[C@H](O)C[C@](C)(O)[C@H]3CC=C[C@H]32)OC1=O	2356551737	PUTRCODLHXBWBL-FMKNKJFCSA-N	264.321	1.326	30	1	CDEF	
CC(=O)O[C@@H]1CC(=O)C=C2[C@@](C)(O)CCC[C@]21C	2356562567	WSHZSFQZXOPQES-MCIONIFRSA-N	252.310	1.759	30	1	CDEF	
Cc1ccccc1CNC(=O)[C@H](CC(C)C)C(=O)NO	35269425	JBRDQNWBXUPGBO-ZDUSSCGKSA-N	278.352	1.779	30	1	CDEF	
CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@H]1O[C@@H]1c1ccccc1	72113209	AHZVYVPVHRHEHF-MYPMTAMASA-N	274.272	1.540	30	1	CDEF	
C=C1C[C@@H](NCCCCCCCC)[C@@H](O)[C@H](O)[C@@H]1O	195146153	QRDFEMRIALCKEO-KBUPBQIOSA-N	271.401	1.348	30	1	CDEF	
N#Cc1ccc2nc(CSc3nc(O)cc(O)n3)[nH]c2c1	586966243	BVUQWVUMPJGMSN-UHFFFAOYSA-N	299.315	1.928	30	1	CDEF	
N#Cc1nc2nc([C@H]3CCCC(=O)CC3)[nH]c2nc1C#N	586887499	UMAVMJZNJHURLN-QMMMGPOBSA-N	280.291	1.713	30	1	CDEF	
CN(C)C(=O)C[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26990019	QIKOWVRMOCHMLP-WFASDCNBSA-N	288.347	1.652	30	1	CDEF	
CCOC(=O)c1cc(-c2csc(N=C(N)N)n2)[nH]c1C	27633320	CSGVCYAMCSWQBQ-UHFFFAOYSA-N	293.352	1.528	30	1	CDEF	
O=C1C2=C(OCc3ccccc32)[C@@H](O)[C@@]1(O)c1ccccc1	2356849130	PSYKJVRXRIJXRQ-QZTJIDSGSA-N	294.306	1.759	30	1	CDEF	
C=C([C@H](O)CO)[C@@H](O)C[C@H]1[C@@H](C(=C)C(=O)OC)CC1(C)C	85829924	AEOAKDQHDIICMZ-ZOBORPQBSA-N	298.379	1.038	30	1	CDEF	
CC(C)C[C@H](NC(=O)NCc1ccccc1)C(=O)NO	96271282	PDSXOKWGOMWNSE-LBPRGKRZSA-N	279.340	1.406	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C=O)CCC/C(C)=C/[C@H](O)[C@H]12	238734444	SHTYEGPEYZMENA-FLUIWTDUSA-N	264.321	1.781	30	1	CDEF	
C/C(CCc1ccc(O)cc1)=N\NC(=S)NN	299856002	BLFUNKZYTRZDAV-RIYZIHGNSA-N	252.343	1.039	30	1	CDEF	
N#Cc1cc2nc(CC3OCCO3)[nH]c2cc1C#N	586908843	SHLCFFXWUQUATL-UHFFFAOYSA-N	254.249	1.222	30	1	CDEF	
C=C1C(=O)OC[C@H]1[C@@H](O)/C=C(\C)CC(=O)C=C(C)C	13366276	FQUMNEMBNIZUPZ-OSTYMCCRSA-N	264.321	1.948	30	1	CDEF	
CC1=CC(=O)C=C(C)C12CC[C@@H]([C@](C)(O)CO)C2	2356491483	JWSOTJCYVRGQGC-TZMCWYRMSA-N	250.338	1.992	30	1	CDEF	
CC1(C)CC(=O)C2=C(O1)C1=C[C@H](C(C)(C)O)O[C@@H]1[C@@H](O)C2	2356450164	JYXSZFDEOPSZCU-SUHUHFCYSA-N	294.347	1.238	30	1	CDEF	
C=C1[C@H](C(=O)C(C)C)O[C@@H]2[C@@H]1CC[C@](C)(O)[C@@H]2O	2356453248	SEVJOWSZAADOIH-FZGMBXNASA-N	254.326	1.057	30	1	CDEF	
COC(=O)[C@]1(C)C(OC)=CC(=O)[C@@H]2[C@@H]1[C@H]1CCC[C@H]12	6442222	SHZJQHXFQWSACD-JVSPIZQXSA-N	264.321	1.941	30	1	CDEF	
CS(=O)(=O)c1cccc(C#Cc2cccnc2)c1	29123823	TWNBFYCRGGZRDI-UHFFFAOYSA-N	257.314	1.885	30	1	CDEF	
CO[C@@H]1C[C@H](O)C2=C(C[C@@H]3[C@H](C(C)=O)CC[C@@]3(C)O2)C1=O	2356793867	HPHXHLSWOFZEGM-ONCMJBGHSA-N	294.347	1.383	30	1	CDEF	
C#CC(=O)Nc1ccc2c(c1)/C(=C/c1c[nH]cn1)C(=O)N2	72109651	IMKRRDCNKBSOFS-SDQBBNPISA-N	278.271	1.474	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2[C@H](/C=C(\C)CC[C@@H]1O)OC(=O)[C@@H]2C	238762969	GRUOWKYRKACQKC-WOLJDSEYSA-N	266.337	1.572	30	1	CDEF	
COc1ccc(CNc2nc(C#N)cnc2C(N)=O)cc1	95596388	RMQDYLOXFZKALR-UHFFFAOYSA-N	283.291	1.068	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](O)C[C@@H](O)C(=C)[C@@H]21	13486617	CXFAEUSGWYVIJU-AQEIEYEASA-N	264.321	1.182	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H](CO)CC[C@@H]12	2356410038	ZRKOWOWFJSHDPD-WGSKYGEUSA-N	266.337	1.120	30	1	CDEF	
N/N=C1\c2ccccc2[C@H]2/C(=N\N)c3ccccc3[C@H]12	6576644	RXYVGJAAYBZNML-APFMVPJISA-N	262.316	1.907	30	1	CDEF	
C[C@@H]1C[C@@H]2O[C@]23[C@@H]1[C@@H]1[C@@H](CC(=O)[C@@]3(C)O)C1(C)C	2356442783	OZJVHMLGFANRRV-MWKJQEAHSA-N	250.338	1.776	30	1	CDEF	
CC1=C(OCCCCN2CCN(C)CC2)[C@H](C)SC1=O	28342819	HXIJTKORXSUCJO-ZDUSSCGKSA-N	298.452	1.967	30	1	CDEF	
N#Cc1ccc(C[C@@H](N)CC(=O)N2CCSC2)cc1	28382277	UWHXONIAWIVNRP-CYBMUJFWSA-N	275.377	1.351	30	1	CDEF	
COC(=O)[C@@H]1C[C@H](C#N)[C@H](c2cccc(F)c2F)N1	40954110	RXHXGCGJNQMBMR-INNHCVQGSA-N	266.247	1.681	30	1	CDEF	
NC(=S)N/N=C1\CCSc2ccc(O)cc21	84727023	NVZXEUPHLYJKNF-XYOKQWHBSA-N	253.352	1.425	30	1	CDEF	
S=C(NCc1ccccn1)NN=Cc1ccccn1	254005287	BTFYMPJMYCNLRM-UHFFFAOYSA-N	271.349	1.475	30	3	CDEF	
N#Cc1nc2nc(C#Cc3ccccc3)[nH]c2nc1C#N	587953034	DOJJPLIKPNJRDU-UHFFFAOYSA-N	270.255	1.496	30	1	CDEF	
CS(=O)(=O)/C=C/c1nc2cc(C#N)c(C#N)cc2[nH]1	586928263	ZZSMSLSIWVEYRE-NSCUHMNNSA-N	272.289	1.322	30	1	CDEF	
Cc1cc2c(cc1F)[C@@]1(NCC2)C(=O)C=CN(C)[C@@H]1C	962146268	NNQXUFIXKCJDSU-BDJLRTHQSA-N	274.339	1.892	30	1	CDEF	
Nc1nnnn1/N=C\C(Br)=C\c1ccccc1	370334	ASTHOWUTDWXZAK-ZWFIOTKDSA-N	293.128	1.525	30	1	CDEF	
O=C1C=C[C@]2(O)CCN(C(=O)/C=C/c3ccccc3)[C@H]2C1	206529042	GIDUMOBEKYKEKW-PDZIMXBZSA-N	283.327	1.561	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@]2(C)[C@H](O)CC[C@@]23O[C@H]1C[C@H]3C	2356348985	OCDVJJQZCCOISH-SICLCCMUSA-N	266.337	1.972	30	1	CDEF	
C#CCNC(=O)c1c(-c2cccs2)noc1[C@@H](C)O	2356408051	SQIPPKLRSUJMIN-MRVPVSSYSA-N	276.317	1.819	30	1	CDEF	
COC1=C(C(C)=O)C(=O)[C@@](C)(C=CC=C[C@H](C)O)O1	2356431530	VDFINAVPDXADRJ-LKFCYVNXSA-N	266.293	1.285	30	1	CDEF	
CC1=C(NCCN(C)C)C(=O)c2nc(C)sc2C1=O	101411176	GJRKPHKQTQXLFM-UHFFFAOYSA-N	279.365	1.256	30	1	CDEF	
O/N=C/c1cc[n+](C/C=C\C[n+]2ccccc2/C=N/O)cc1	28902464	KFSNPGPQRFFFPI-ARJAWSKDSA-P	298.346	1.134	30	1	CDEF	
C=CCCCCCC=C[C@H](O)C#CC#C[C@H](O)[C@@H](C)O	2356549435	BEZRAMBFCSSHHE-IKGGRYGDSA-N	276.376	1.789	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C(=O)O)=CC[C@H](O)C(C)=CC[C@@H]12	2356765118	RLYPFTOVTBTNEB-RWMBFGLXSA-N	278.304	1.586	30	1	CDEF	
CC(C)[C@]1(O)[C@H](O)C[C@]2(C)CC(=O)[C@]3(C)O[C@H]3C[C@H]21	2356854899	QXCSOGIPNMVPKI-NYCACENBSA-N	268.353	1.281	30	1	CDEF	
CCOC(=O)[C@H](C#N)NC(=O)/C=C/c1ccccc1	45191069	GQTLZSJYJLNEGF-BCPZQOPPSA-N	258.277	1.271	30	1	CDEF	
CN(O)C(=O)C[C@@H](CP(=O)(O)O)c1ccccc1	230570933	RGWBBKVQKPJVGW-JTQLQIEISA-N	273.225	1.186	30	1	CDEF	in-vitro
O=c1c2ccccc2ncn1/N=C/c1ccc(O)c(O)c1O	299856224	ISVOEKHJNOIORQ-REZTVBANSA-N	297.270	1.396	30	1	CDEF	
C[C@H]1C[C@H](N)CC2=C1C(=O)[C@H]1[C@@H]3CCCN3CC[C@H]1O2	15263435	AOYSDZUESPFRDD-NAYUARGSSA-N	276.380	1.450	30	1	CDEF	in-vivo
C[C@]12COS(=O)(=O)CC1=C(c1ccccc1F)C(=O)O2	169343908	LUZXISZTJGJGAC-ZDUSSCGKSA-N	298.291	1.255	30	1	CDEF	
COc1ccc(NC2=CC(=O)c3cnncc3C2=O)cc1	28881306	CDTSUGCZSWZUMR-UHFFFAOYSA-N	281.271	1.860	30	1	CDEF	
CC(C)c1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1	27894373	KFSZQYPBQODQAA-UHFFFAOYSA-N	269.308	1.772	30	1	CDEF	
O=C1C=C[C@]2(O)CCN(C(=O)C=Cc3ccccc3)[C@H]2C1	2356634501	GIDUMOBEKYKEKW-RDJZCZTQSA-N	283.327	1.561	30	1	CDEF	
N#Cc1ccccc1C[C@@H](N)CC(=O)N1CCSC1	28372620	BPOIXTNGKZGDRW-CYBMUJFWSA-N	275.377	1.351	30	1	CDEF	
C/C=C(\C)C(=O)OC/C=C\C#CC#C/C=C\C(=O)OC	34073202	BYGJMPLSVFUVSR-RXEUAHTNSA-N	272.300	1.788	30	1	CDEF	
Cn1ccnc1C#Cc1cc(Cl)ccc1OCC(=O)O	73170106	CICDDVWXDYWDRV-UHFFFAOYSA-N	290.706	1.937	30	1	CDEF	
C/C(=N\NC(=S)NCCCC(=O)O)c1cccc(N)c1	40861154	XSGUOTKQXFPESY-CXUHLZMHSA-N	294.380	1.322	30	1	CDEF	
C=CCCC(=O)NC[C@H](O)c1ccc2c(c1)OCO2	84654738	RAXLCTWLTDVOEP-NSHDSACASA-N	263.293	1.531	30	1	CDEF	
CC(C)=C1Oc2c(ccc(C[C@H](C)O)c2CO)C1=O	48920746	FYUKKVDWTSHXKN-VIFPVBQESA-N	262.305	1.971	30	1	CDEF	
N#Cc1nc(Nc2ccccc2)c(N)c(N2CCOCC2)n1	40394749	YJHCNGVGYSBWMS-UHFFFAOYSA-N	296.334	1.511	30	1	CDEF	
C=C1[C@@H](O)CC[C@]2(C)CC[C@@H](C(C)(C)O)[C@H](O)[C@@H]12	238748745	PJDGWXXYLXLWMB-JYKNGBAOSA-N	254.370	1.862	30	1	CDEF	
C#CC1(NCC(=O)N2[C@H](C#N)CC[C@@H]2C#N)CCCCC1	13687421	UUPADPNLDUZSGQ-OKILXGFUSA-N	284.363	1.319	30	1	CDEF	
N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12C[C@@H]3CC1C[C@H](C3)C2	101087363	AUTFAIZVENWKKX-PYACGEHLSA-N	298.390	1.561	30	1	CDEF	
CC(=O)OC[C@H]1O[C@H](OCCC(C)C)C=CC1=O	71295475	IRSBJHKEWHQTNC-OLZOCXBDSA-N	256.298	1.462	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]34O[C@@H]3C[C@](C)(O)[C@@H]4C[C@H]12	2356484977	OEGMFAFEWSCTOU-KZUNNLTQSA-N	264.321	1.423	30	1	CDEF	
C=C[C@@]1(C)COC(=O)[C@]1(O)C(=O)C=C(O)c1ccccc1	2356518002	BHPIIQWXAQWASX-JKSUJKDBSA-N	288.299	1.635	30	1	CDEF	
CCOC(=O)C#C[C@H](O/C=C/C(=O)OC)C(C)C	49112818	OTCMFEMHRAPTLD-FBOQAHMBSA-N	254.282	1.281	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1CC[C@@]1(C)[C@@H]2O	40380611	BIURAVISNLIZHC-NMAMFNKQSA-N	266.337	1.406	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1cccc(F)c1	195524265	UKRSQPXPVLYFSR-FNORWQNLSA-N	282.079	1.940	30	1	CDEF	
COc1cc(/C=C/C(=O)CC(C)=O)cc(OC)c1O	141746744	SMFPUCXHTIXGFG-SNAWJCMRSA-N	264.277	1.971	30	1	CDEF	
Cc1ccc(C)n1-c1[nH]nc(N2CCOCC2)c1C#N	96928500	YHIODWFKNYDHAV-UHFFFAOYSA-N	271.324	1.526	30	1	CDEF	
O=C(NC1CCCC1)[C@H]1C(=O)N(O)C(=O)c2ccccc21	204599435	BMNIBQBWAUAPFK-LBPRGKRZSA-N	288.303	1.201	30	1	CDEF	
C#CCNC(=O)c1cnc2c(cnn2CCCCC)c1N	26574595	VPCRBBMWHURIBC-UHFFFAOYSA-N	285.351	1.567	30	1	CDEF	
CSc1c2c3c(n1C)C(=O)C(=O)C(Cl)=C3NCC2	101641112	HKTWRGLIRIBFJB-UHFFFAOYSA-N	282.752	1.566	30	1	CDEF	
CN1[C@H]2CC(OC(=O)c3c[nH]c4ccccc34)C[C@@H]1[C@H]1O[C@H]21	100926026	NVYPANNIKFKQTB-MQAIKBKESA-N	298.342	1.937	30	1	CDEF	
C=C1C(=O)OC[C@@H]1C=C[C@](C)(O)C[C@H]1C[C@H](C)C(=O)O1	2356788147	WITNPNOFHCSJHE-BTABJRDXSA-N	280.320	1.365	30	1	CDEF	
Cc1cc(-c2csc(/N=C3\NCCN3C)n2)c[nH]1	27633344	FYEZQYJTZQZRAA-UHFFFAOYSA-N	261.354	1.969	30	1	CDEF	
CCCCCCCn1c(=O)c2nsnc2n(C)c1=O	43443320	UDRIBVJSKTWRAU-UHFFFAOYSA-N	282.369	1.522	30	1	CDEF	
Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N	40913785	XKAVGJYSFVOGGC-UHFFFAOYSA-N	277.715	1.452	30	1	CDEF	
Cc1c(C2=NN3CC[C@H](O)[C@H]3[C@@H]2O)ccc(C#N)c1Cl	149162911	CRBSDTJJYLDXIG-LEWSCRJBSA-N	291.738	1.034	30	1	CDEF	
CC(=O)NC1=CC(=O)c2ccc(-c3cccnc3)nc2C1=O	95601496	UXQPDMXGZMKXNA-UHFFFAOYSA-N	293.282	1.543	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)[C@@H](O)CCC(C)=C[C@@H](O)[C@H]12	299811477	YMNZWKHEJQGPIA-CRWXNKLISA-N	264.321	1.492	30	1	CDEF	
N#Cc1nc(Cl)cc2nc([C@]3(N)CCOC3)[nH]c12	587247658	WLNJZEITVVGVGP-NSHDSACASA-N	263.688	1.057	30	1	CDEF	
N#Cc1cc(-c2nc3cnnc(O)c3[nH]2)ccc1O	587187951	KZXAQROTFOQIFT-UHFFFAOYSA-N	253.221	1.303	30	1	CDEF	
N#Cc1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1	586929054	AEUZXDXDCOCMMB-UHFFFAOYSA-N	287.304	1.077	30	1	CDEF	
O=C(CCCCCNC(=O)c1ccc2[nH]ccc2c1)NO	13490052	IFOBCGPJRLVRLZ-UHFFFAOYSA-N	289.335	1.964	30	1	CDEF	
Cc1nn(C)c2c1C(c1ccccc1)=[N+]([O-])CC(=O)N2C	169335564	SCTASGBXUWJOKC-UHFFFAOYSA-N	284.319	1.053	30	1	CDEF	
O=C1Nc2cc(O)c(O)cc2/C1=N/Nc1ccccc1	66102956	GPVMWXCGMAGQII-UHFFFAOYSA-N	269.260	1.866	30	1	CDEF	
COC(=O)C#C[C@@H](O/C=C/C(=O)OC)C1CCCCC1	49072540	XERRNKYKQXYGNO-OCHBPSSRSA-N	280.320	1.815	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)CC(=C)[C@@H]1CC(O)=C(C)[C@H]21	238776253	GUMDGDQJHHOECS-SWTDPAGASA-N	262.305	1.873	30	1	CDEF	
O=C1C=C[C@]2(O)C[C@H](NC(=O)/C=C\c3ccccc3)O[C@H]2C1	238784093	DPHMUUPBVSFDQB-RIBHLTHSSA-N	299.326	1.191	30	1	CDEF	
CCN(C)C(=O)/C=C/C(=O)c1ccc([N+](=O)[O-])cc1	1857550843	QNXUVGOTCWSQNE-CMDGGOBGSA-N	262.265	1.812	30	1	CDEF	
COC1=CC(=O)[C@@H]2C(O)=C(C)C3=C(O[C@@H](C)C3)[C@@H]2C1=O	169356663	ODCNUGGVWGNXAV-QNRPFLCFSA-N	276.288	1.809	30	1	CDEF	
COc1ccc2c(c1OC)C[C@@H]1C(=O)C=CN1C2=O	156265212	NCTKQVYMOAHHPE-SNVBAGLBSA-N	259.261	1.167	30	1	CDEF	
CC1=CC(=O)[C@@]2(C[C@@H]1O)[C@H](C(C)C)C[C@H](O)[C@H]2C	2356326327	VXNBSBUJKPFQKE-HYFYGGESSA-N	252.354	1.926	30	1	CDEF	
CC1=C[C@]2(CC1=O)[C@H](C)C[C@H](O)[C@@H](C(C)C)[C@H]2O	2356326447	XBWCLRXIMHVQNH-BJBXXJATSA-N	252.354	1.926	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CC=C(C)[C@@H](O)C[C@@H]12	2356329425	DSLLZKBJCZBPHU-WHPHWUKISA-N	264.321	1.733	30	1	CDEF	
NC(N)=NCc1ccc(I)cc1	6092886	LZZMAYUQAQMFPR-UHFFFAOYSA-N	275.093	1.065	30	1	CDEF	
COc1cccc(O[C@H](C)/C(C)=N/NC(N)=S)c1	103271165	GQIYLSGOFCKEOS-MBBDXHFBSA-N	267.354	1.672	30	1	CDEF	
COc1cccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)c1	103257445	MRFNUTGCMHHOLI-GASCZTMLSA-N	284.359	1.115	30	1	CDEF	
O=C1C=C(NCCc2ccc(O)cc2)C(=O)c2ncccc21	103234336	RPMGREZBIBEXCS-UHFFFAOYSA-N	294.310	1.882	30	1	CDEF	
COC1=CC(=O)c2c(c(CO)c(C3CC3)n2C)C1=O	26393755	GCFUZWVVVXOPCL-UHFFFAOYSA-N	261.277	1.304	30	1	CDEF	
Cn1cc[n+](COCc2ccc(F)cc2)c1/C=N/O	27558922	QDJDSDJXENRAGY-UHFFFAOYSA-O	264.280	1.434	30	1	CDEF	
CC(C)[C@@H]1C[C@H](O)[C@H](C)[C@@H]2CC[C@H](O)[C@]3(C)O[C@]123	2356649366	KALHVLRQNHIJOX-OAXDCTPSSA-N	254.370	1.958	30	1	CDEF	
C[C@@H]1CO[C@@]23C=CC(=O)[C@H]1[C@]2(C)[C@H](C)CC[C@@H]3O	2356853002	QVNUCHLUIPSCSL-OZOBKVMQSA-N	250.338	1.944	30	1	CDEF	
C/C=C/C=C/C=C1/C=C(CCC(=O)NO)C(=O)OC1	40380480	LCTLPROJUJRGOK-FOZCRLHDSA-N	263.293	1.814	30	1	CDEF	
C=C[C@H]1CC[C@]2(O)[C@](C=C)(C1)C[C@@]1(O)C[C@@H](O)C=C[C@]21O	195361513	PTICJLVVHGYEPQ-CVWVJMLGSA-N	292.375	1.063	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)O[C@]13[C@@H](O)C=C(C)[C@H]23	238751075	YOGVLSGDLKMBNE-HJFKDUGFSA-N	262.305	1.343	30	1	CDEF	
C=C1CC[C@@H](C(=C)C)C[C@@H](O)C(=C)[C@@H](O)C[C@H]1O	238788509	OLVCNACAKVBEBV-TUVASFSCSA-N	252.354	1.948	30	1	CDEF	
CCN1CCN(C(S)=C2C=CC(=O)C=C2)CC1	13126238	QQIXIYLOLAYKTH-UHFFFAOYSA-N	250.367	1.460	30	3	CDEF	
C=CCCCCC[C@H](O)[C@H](O)CC#CC#C[C@@H](O)C=C	13893853	WNVDKDQMWFSCPI-YESZJQIVSA-N	276.376	1.789	30	1	CDEF	endogenous,in-man
C[C@]1(O)CC[C@H]2[C@]3(C)CCC(=O)O[C@]3(C)[C@H]3O[C@H]3[C@@]2(O)C1	2356334238	CBGRIGQKMAWNBD-NXIAOYQKSA-N	296.363	1.152	30	1	CDEF	
CN1[C@H]2C3=C(C[C@H]1C[C@@H]2O)O[C@H](c1ccccc1)CC3=O	2356407266	VMLHZHSLMGIVED-LRCAOYNASA-N	285.343	1.809	30	1	CDEF	
CC=CC=CC1=C(CO)[C@H](O)[C@@H]2O[C@]2(CC=C(C)C)C1=O	2356447450	SVKLXDWXEIAYRT-BHYGNILZSA-N	290.359	1.845	30	1	CDEF	
COC(=O)/N=C1/NC[C@@H](c2cc(OC)cc(OC)c2)N1	27657936	HAAZHULWKKXGNT-NSHDSACASA-N	279.296	1.060	30	1	CDEF	
CN1CCN([C@H](C#N)c2cc3c(cc2Cl)OCO3)CC1	26829308	HCDBQSSNRMZPGP-GFCCVEGCSA-N	293.754	1.881	30	1	CDEF	
Oc1ccc(/C=N/n2c(S)nnc2-c2cnccn2)cc1	103225642	NUVCDXLKJKDCFX-FRKPEAEDSA-N	298.331	1.612	30	1	CDEF	
CCN/C(O)=C1\C(=O)c2sccc2N(C)S1(=O)=O	100481075	JLWHBIHGNFROOI-KTKRTIGZSA-N	288.350	1.047	30	1	CDEF	
C[C@@H](CS)C(=O)N1c2ccccc2CC[C@@H]1C(=O)O	28261475	AFQRQONIFUVVEI-JOYOIKCWSA-N	279.361	1.985	30	1	CDEF	
CCNc1cccc(NC(=O)C(=O)OCC)c1C#N	27868456	CMFOHQKSCGRDFV-UHFFFAOYSA-N	261.281	1.492	30	1	CDEF	
O/N=C/c1ccc[n+](C/C=C/C[n+]2ccccc2/C=N/O)c1	28568334	WRLMPHDJRHRBSA-ZAZVFEQKSA-P	298.346	1.134	30	1	CDEF	
C=CCC=C[C@H](O)[C@H](O)CC=CC#CC#C[C@@H](O)C=C	2356520607	SCTDUGHJAGIOSM-YESZJQIVSA-N	272.344	1.341	30	1	CDEF	
CC(=NNC(N)=S)c1c(O)ccc2ccc(=O)oc12	2356575797	BKOGPYGCVVUVLM-UHFFFAOYSA-N	277.305	1.056	30	1	CDEF	
CCCC[C@H](C)C=C[C@@H](O)[C@@H]1C(=O)OC(=CC(=O)O)C1=O	2356702769	SVIYZIDHCVJJFM-CWSCBRNRSA-N	296.319	1.440	30	1	CDEF	
C#CCN1CCN(Cc2ccnc3c(O)cccc23)CC1	89787852	HRUPXSFFRGFAGL-UHFFFAOYSA-N	281.359	1.691	30	1	CDEF	in-vivo
N#Cc1c(-c2ccc(F)cc2)[n+]([O-])c2ccccc2[n+]1[O-]	40914623	SNFSATIGEYSINO-UHFFFAOYSA-N	281.246	1.784	30	1	CDEF	
CC1=C(N)C(=O)C(C(C)(C)CC(=O)O)=C(C)C1=O	473133119	XTXRDCGDQJJEFW-UHFFFAOYSA-N	251.282	1.188	30	1	CDEF	
O=C(O)[C@@H]1c2ccccc2CCN1C(=O)CCS	5139030	ARBBMPDGVLNWHA-LBPRGKRZSA-N	265.334	1.517	30	1	CDEF	
COC(=O)[C@@H](C[N+](=O)[O-])C1=C(O)CC(C)(C)CC1=O	200548534	JFXGQEVXEAJJLV-ZETCQYMHSA-N	271.269	1.254	30	3	CDEF	
COc1cc(O)c2c(c1)[C@H](O)[C@@H]1C[C@@H](C)OC=C1C2=O	2356334835	OCAHDNBHANRMSH-BDCGGMFSSA-N	276.288	1.939	30	1	CDEF	
CNC1=NC(=O)[C@]2(CC(C)(C)Oc3ccc(C#N)cc32)N1	29312403	UVCBSELEAUNBKV-OAHLLOKOSA-N	284.319	1.020	30	1	CDEF	
C=C(C)C[C@@H]1C(=O)[C@H](O)CC(C)=C[C@H](OC)C=C1CO	2356718713	DQOGXWZWFMMBQR-SOUVJXGZSA-N	280.364	1.783	30	1	CDEF	
C=C[C@](C)(O)C[C@@H](O)C=C(C)CC[C@@H](O)C(C)(C)O	2356734535	VKUXRLCJNXHDAW-GUTXKFCHSA-N	272.385	1.533	30	1	CDEF	
CCOC(=O)[C@]1(C)Oc2ccccc2N(O)C1=O	98082352	GVQSMTZEZRJLHP-GFCCVEGCSA-N	251.238	1.123	30	1	CDEF	
CN(O)C(=O)CS[C@H](c1ccccc1)P(=O)(O)O	96284889	IWQBQVIYTMIQRL-SNVBAGLBSA-N	291.265	1.444	30	1	CDEF	
CCCCCCCC[S@+]1C[C@@H](O)[C@@H]([C@H](O)CO)C1	473081812	FCRPLELEAKVINW-UHQDVWGKSA-N	277.450	1.309	30	1	CDEF	
N=c1[nH]cc2nc(C=NOCc3ccccc3)nc-2[nH]1	587191105	KVLYLOVZKGFHSJ-UHFFFAOYSA-N	268.280	1.268	30	1	CDEF	
C=C1N2CCC(CC2)[C@@]12NCCc1nc3ccccn3c12	962993096	ZWROFHNSYGPSIP-KRWDZBQOSA-N	280.375	1.915	30	1	CDEF	
CC(C)(C)C(=O)O/N=C(\N)c1ccc([N+](=O)[O-])s1	15924369	CCNQEGIOUQHENR-UHFFFAOYSA-N	271.298	1.866	30	3	CDEF	
N#CC[C@H](Cc1ccccc1)N1CC[C@@H](O)CCC1=O	15935252	VSZKTSJJIZYALJ-CABCVRRESA-N	272.348	1.885	30	3	CDEF	
C[C@]12CC(=O)C(=O)C=C1c1cccc(O)c1C(=O)O2	169686858	MKYLSZMUNHDJLM-AWEZNQCLSA-N	258.229	1.247	30	1	CDEF	
COC(=O)CC(=O)C=C(O)C=Cc1ccc(O)c(O)c1	2356420893	QXUVQBJJRVSDDZ-UHFFFAOYSA-N	278.260	1.685	30	1	CDEF	
O=[N+]([O-])/N=C1\SCCN1Cc1cnc(Cl)s1	103210121	HZFPNFMODYVKJR-YFHOEESVSA-N	278.746	1.893	30	1	CDEF	
CN1C[C@H](F)[C@@H](OCc2nc3ccc(C#N)cc3[nH]2)C1	2356302176	NQYIDLWSOLTFKX-GWCFXTLKSA-N	274.299	1.603	30	1	CDEF	
CN=C1N(C)C(=O)C(=Cc2c[nH]c3ccccc23)N1C	2356452887	GXBMTEAMDOVNLO-UHFFFAOYSA-N	268.320	1.898	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	40873378	AEWOONBLAKEKSC-LZRJYULZSA-N	264.321	1.038	30	1	CDEF	biogenic
C=C1[C@H]2[C@@H](CO)C[C@@H]([C@]1(C)CCC=O)[C@]2(O)OC	85546487	AAFSBWJDHHAFFN-HTOAHKCRSA-N	254.326	1.121	30	1	CDEF	biogenic,in-vitro
CC(C)C[C@H](NC(=O)NCc1ccc(F)cc1)C(=O)NO	95558400	JYQPTCATJPOGGL-LBPRGKRZSA-N	297.330	1.545	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)C[C@]3(C)O[C@@H]3C[C@@H]12	263637815	PRFWDFBVAWMKOR-WHPHWUKISA-N	264.321	1.733	30	1	CDEF	
Cc1ccnc2c1CCN[C@]21C=CC(=O)c2cccnc21	963065573	FQVWWQLPCMDXDP-QGZVFWFLSA-N	277.327	1.927	30	1	CDEF	
N#Cc1c(-c2ccco2)[n+]([O-])c2ccc(F)cc2[n+]1[O-]	58493845	RUESYFCUIJRGAS-UHFFFAOYSA-N	271.207	1.377	30	1	CDEF	
Cc1nnc(/N=C/c2c(O)on[n+]2-c2ccccc2)s1	103279153	KWPMCHLJZDKLKN-UHFFFAOYSA-O	288.312	1.567	30	1	CDEF	
N#CC(C#N)[C@H](c1ccccc1)[C@@H](C(N)=O)[n+]1ccccc1	20074289	LEBLYTHIFDKHDH-HOTGVXAUSA-O	291.334	1.448	30	1	CDEF	
CC(C)=CC(=O)C=C(C)[C@]1(O)CC[C@](C)(O)[C@H](O)C1	2356398017	TUURBIZBTGUYMU-ILXRZTDVSA-N	268.353	1.495	30	1	CDEF	
C=C1C(=CCO)C(CO)=C[C@@H]2CC(C)(C)C[C@]12O	2356641443	PWPBVGHHCQDLPF-DOMZBBRYSA-N	250.338	1.561	30	1	CDEF	
CC(C=C[C@@]1(O)C(C)=CC(=O)C[C@@]1(C)CO)=CC(=O)O	2356679510	AVFORCKFTWHFAR-LSDHHAIUSA-N	280.320	1.222	30	1	CDEF	
CCOC(=O)[C@@]1(C)CCN1C(=O)c1cccc(C#N)c1	61904438	KWKJQFFSZFNOBG-OAHLLOKOSA-N	272.304	1.726	30	3	CDEF	
CC(=N/N=C(C)/C(C)=N/N)/C(C)=N/N=C(C)/C(C)=N/N	195463975	PXLFHHWLMMHRSA-OKOVOLGZSA-N	278.364	1.329	30	1	CDEF	
C[C@H]1C(=O)O[C@H]2C[C@@]3(C)O[C@H]3[C@@H]3C[C@H](CC[C@@H]21)C(=O)O3	238749300	YOFBLNIXKZVLJD-NKMCMAPESA-N	280.320	1.437	30	1	CDEF	
C[C@H]1C(=O)O[C@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@@H]21	238753205	ICKWITMQEROMDG-KKJNAXQRSA-N	264.321	1.326	30	1	CDEF	
COc1cc(-c2ccccn2)nc(/C=N\O)c1[S@@](C)=O	238779468	PSADOHLLXYEDFL-OODPUMSMSA-N	291.332	1.698	30	1	CDEF	
Cn1c(N2CCCCC2)nc(-c2ccco2)c(C#N)c1=O	96911099	SUYPNRQUCNYJTF-UHFFFAOYSA-N	284.319	1.902	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C=C(C)[C@]1(O)CC=C(C)[C@@H]21	257377699	ALNCFDHHBVHAKC-NLRWUALESA-N	262.305	1.102	30	1	CDEF	
COC(=O)c1ccc2nc(-c3ccc(N)c(C#N)c3)[nH]c2n1	587248940	GBRMFQUSIZAAPC-UHFFFAOYSA-N	293.286	1.865	30	1	CDEF	
Cc1cc(O)cc(S(=O)(=O)c2cccc(N)c2C#N)c1	5930684	FTUHXFCPQUYRKS-UHFFFAOYSA-N	288.328	1.987	30	1	CDEF	
C=CC[C@H]1NS(=O)(=O)OC[C@@H]1Cc1ccccc1	12466305	SAKNGEBUOGYFFY-QWHCGFSZSA-N	267.350	1.655	30	3	CDEF	
N#Cc1cccc(N2CCN([C@@H]3CN4CCC3CC4)C2=O)c1	13765751	QBMMLFZSTAUKII-MRXNPFEDSA-N	296.374	1.894	30	1	CDEF	
Cc1ccc([C@H](SCC(=O)NO)P(=O)(O)O)cc1	1857548267	FBMPGIWVPZIABL-JTQLQIEISA-N	291.265	1.410	30	1	CDEF	
CN(C)/C=N/C(=N/c1ccccc1)N1CCOCC1	100796956	SGNSJFQDMWPSCC-MLBHZJATSA-N	260.341	1.596	30	1	CDEF	
COC1=C/C(=C/c2c(C)[nH]oc2=O)C=C(Cl)C1=O	104000267	FFNJGUAPMKFTCX-XVNBXDOJSA-N	267.668	1.895	30	3	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C(=O)OC)CC[C@H]12	2356470068	LWGFILXHAOZSBK-ZIAGYGMSSA-N	292.331	1.676	30	1	CDEF	
CCCCCC[C@@H](N)C(=O)N(O)CCCN(C)C	64549755	MTOMIVCRWWFKNB-GFCCVEGCSA-N	259.394	1.454	30	1	CDEF	
CN1[C@H]2C3=C(C[C@H]1C[C@H]2O)O[C@H](c1ccccc1)CC3=O	2356407268	VMLHZHSLMGIVED-MBMVNNNZSA-N	285.343	1.809	30	1	CDEF	
CC1(C)CC(=O)c2c(ccc(C(=O)C=CCO)c2N)O1	2356668892	FQWVFPQMOJOLSZ-UHFFFAOYSA-N	275.304	1.744	30	1	CDEF	
C[C@@H]1C[C@H](O)[C@@H]2[C@@H]3C1=C[C@H](O)[C@]3(C=O)CC2(C)C	2356745630	MVFWHTSNLGAMTI-IQNQXRJMSA-N	250.338	1.536	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C(=O)O)=CC[C@@H](O)C(C)=CC[C@@H]12	2356765119	RLYPFTOVTBTNEB-YNEHKIRRSA-N	278.304	1.586	30	1	CDEF	
COc1ccc(C2=NN/C(=C3\C=CC=CC3=O)O2)cc1	135643503	RZNULCOXQWOCDU-QINSGFPZSA-N	268.272	1.883	30	3	CDEF	
C=C1[C@@H]2CC[C@@](C)(O)[C@@H](O)[C@@H]2O[C@H]1C(=O)CC(C)C	136571441	PLKBIOVQLFXBJM-INMIOYRUSA-N	268.353	1.447	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)C([C@H](O)CC(C)=O)=CC[C@@H]12	85641133	FVJAKCWZKUQZHO-IOEYQFCTSA-N	264.321	1.781	30	1	CDEF	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)[C@@H](O)CC1=O	148313047	RARZBOWMYCHUMB-WXVLWKRNSA-N	264.321	1.614	30	1	CDEF	
COc1ccc(Cl)cc1C#CC1=CC=C[C@H](O)[C@@H]1O	587912454	INUBJIGLPVQFLN-DZGCQCFKSA-N	276.719	1.918	30	1	CDEF	
C=CCc1cccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	587970823	NLRGLGBTWDADKI-JGPRNRPPSA-N	286.287	1.790	30	1	CDEF	
NC(=O)[C@@H](CCCS)Cc1cccc(C(=O)O)c1	13686653	KSGSHIYQUPDDPN-JTQLQIEISA-N	267.350	1.739	30	1	CDEF	in-vivo
CO[C@H]1C(=O)CC[C@@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CCC(C)C	16955023	HEUGEMJVVOMBIB-CWVYHPPDSA-N	298.379	1.458	30	1	CDEF	
CC1=CC(=O)[C@@H]2[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@H]1CC[C@@]2(C)O	2356478956	YWSZVSDSUVFLLF-BJZYWMRJSA-N	264.321	1.470	30	1	CDEF	
O=C1C=C(c2ccc[n+]([O-])c2)S(=O)(=O)c2ccccc21	27188317	YKWJMMLEICAOCE-UHFFFAOYSA-N	287.296	1.331	30	1	CDEF	
CC(=O)/C(=C/N1CCNC1=S)C(=O)c1ccccc1	40900928	RBLYLODBYCQTAO-XFXZXTDPSA-N	274.345	1.532	30	1	CDEF	
C=C(C)[C@@H]1C[C@@]2(CO)C(=CC1=O)CC[C@@H](O)[C@@H]2C	140329203	VXPARNCTMSWSHF-DNVSUFBTSA-N	250.338	1.847	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(C(=O)C=CO[C@@H]1C)[C@@H](C2)C3=O	587448144	BRALDWIWGYYLBD-OGOZKOCGSA-N	286.283	1.683	30	1	CDEF	
Cc1ccc(-c2nc3cnnc(O)c3[nH]2)cc1C#N	587188050	NCTLAMLBTPZDRK-UHFFFAOYSA-N	251.249	1.906	30	1	CDEF	
COc1ccc2ccc(=O)oc2c1[C@@H]1O[C@@H](O)[C@@]2(C)O[C@@H]12	14587320	VUIRVFUCVWAGFV-XQLPTFJDSA-N	290.271	1.349	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@H]2C3=C(C)C[C@H](O)C[C@]3(C)CC[C@@]12O	15057293	QMDOXPAVXVTWGC-HQRZJTNHSA-N	264.321	1.470	30	1	CDEF	
CCC[C@@H]1NC(C#N)(C#N)[C@@H](CCC)NC1(C#N)C#N	19365705	BSUVUTZXPNGHHL-TXEJJXNPSA-N	270.340	1.089	30	1	CDEF	
CC(C)=NNc1cc([N+](=O)[O-])cc2c1C(=O)N(C)S2=O	86135	SXXWQVCSCASYFB-UHFFFAOYSA-N	296.308	1.511	30	1	CDEF	
COC1=CC(=O)[C@H]2c3ccc(O)cc3C=C[C@@H]2C1=O	2356581986	RXNBGJKPTPEULT-FZMZJTMJSA-N	256.257	1.801	30	1	CDEF	
NC(N)=N/N=C/c1c(Cl)nc2sc(Cl)cn12	26725387	OBFONVCBQUTTGU-PCHRDZKRSA-N	277.140	1.310	30	1	CDEF	
CC(C)(NCC(=O)N1C[C@@H](F)C[C@H]1C#N)c1ccco1	40401672	SCKKSARPUHVJHJ-QWRGUYRKSA-N	279.315	1.567	30	1	CDEF	
C=C(C)CNCCCNCCCNCCCNCC	43018150	KUYUWQQKSDQJBP-UHFFFAOYSA-N	270.465	1.111	30	1	CDEF	
C=C1CCC2=C(CO)C(=O)O[C@H]2[C@H]2[C@@H]1C[C@H](O)[C@@H]2C	238734696	QKZAGVAREZGRQW-MAEJKLRXSA-N	264.321	1.184	30	1	CDEF	
C=C(C)[C@H]1OC2=C(C(=O)c3cccc(O)c3C2=O)[C@H]1O	5853716	ZYEBGWMOHDXQFR-ZIAGYGMSSA-N	272.256	1.361	30	1	CDEF	
CC1=CC(=O)C[C@](C)(CO)[C@]1(O)/C=C/C(C)=C/C(=O)O	13303521	AVFORCKFTWHFAR-DWHUCLSVSA-N	280.320	1.222	30	1	CDEF	endogenous,in-man
COc1ccc(C2=NO[C@@H]([C@@H](O)CS)C2)cc1	13491391	QUQXJJYTZQPZKL-NWDGAFQWSA-N	253.323	1.479	30	1	CDEF	
CO[C@]1(C=CC(C)(C)O)O[C@@H]2CC(C)=CC(=O)[C@@H]2[C@@]1(C)O	2356408924	SUSYENDVAPPHFK-OCVGTWLNSA-N	296.363	1.341	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCCC(C)=C[C@@H](O)[C@H]12	2356608236	JFEQIIBBPGVNOG-SYQHCUMBSA-N	266.337	1.574	30	1	CDEF	
C=C1CC[C@H]2C[C@H]1[C@@]2(CO)C[C@H](O)C=C(C)C(=O)O	2356654070	WGXKIUPZJQCFIU-KYEXWDHISA-N	266.337	1.733	30	1	CDEF	
CCCC(C)=CC(=O)N(O)CCC[C@H](N)C(=O)O	2356696287	SCFONGGWRAYUID-JTQLQIEISA-N	258.318	1.143	30	1	CDEF	
COC(=O)CC(=O)C=C(O)C=Cc1ccc(O)cc1	2356722311	CSKXJOXKPFXJNS-UHFFFAOYSA-N	262.261	1.980	30	1	CDEF	
CC(=O)OC1=C(C)C(=O)c2cccc(OC(C)=O)c2C1=O	44545612	ZRCCLSWNPWWIEW-UHFFFAOYSA-N	288.255	1.828	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@H](C)[C@@H]3CC[C@]2(CO)CCC1=O	238755675	IAMFKDDXKYZXLZ-FMBSFYNOSA-N	264.321	1.616	30	1	CDEF	
C[C@H]1C[C@]23C4=C(O)C(=O)[C@H]([C@@H]1O)[C@H]2CCCN3CC=C4	238786820	LQUZYVCOLUCFCX-FYZLFLLCSA-N	275.348	1.419	30	1	CDEF	
O=C(CNC(=O)c1ccc(C#Cc2ccccc2)cc1)NO	96910095	CMJSTQSIOWMVCT-UHFFFAOYSA-N	294.310	1.322	30	1	CDEF	
C=C1C(=O)C=C[C@]2(C)C[C@H]3OC(=O)[C@@](C)(O)[C@H]3C[C@@H]12	238731286	CYMAWWCMMZZOTB-JPXUEEETSA-N	262.305	1.390	30	1	CDEF	
C=C[C@@H](c1cc(OC)c(O)c(OC)c1)S(=O)(=O)O	238777761	GFCGHZMYJSRVMB-JTQLQIEISA-N	274.294	1.524	30	1	CDEF	
COC1=CC(=O)C([S@@](=O)c2ccc(C)cc2)=CC1=O	1857745905	HSBGWPZAHKXBCW-IBGZPJMESA-N	276.313	1.669	30	1	CDEF	
CN(CCc1ccccn1)C(=S)N/N=C/c1ccccn1	13002366	KQFOTJZIJFADKP-LDADJPATSA-N	299.403	1.860	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CC/C=C(/C(=O)OC)CC[C@@H]12	14453274	WMFALZHZUSDAPF-CVTGDTNXSA-N	294.347	1.756	30	1	CDEF	
CO[C@]12C[C@]34O[C@@H]3CC[C@H](C)[C@]4(C)C(=O)C1=C(C)C(=O)O2	2356397954	KUOOZGVTOMLISP-GUVBLXONSA-N	292.331	1.749	30	1	CDEF	
CSCCCCC(=NO)SC[C@@H](N)C(=O)O	2356311917	LOOVXQAHWKSBOP-SSDOTTSWSA-N	266.388	1.453	30	1	CDEF	
O=[N+]([O-])c1ccc(/C=N/N=c2cnc3ccccc3[nH]2)o1	1911573490	HNLATXRZQNFZQX-VIZOYTHASA-N	283.247	1.999	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)CC[C@H](O)[C@@]3(C)C[C@H](O)[C@@H]12	238737409	YRNOGCOWCRFGDU-BPJKLTAVSA-N	264.321	1.326	30	1	CDEF	
C[C@H]1CCC[C@@H]2C[C@@H]3OC[C@](O)(CO)[C@@]34O[C@H]4[C@]12C	141720682	GWIGVKJPIRXRHT-AAFZENKGSA-N	268.353	1.092	30	1	CDEF	
COC1=CC(=O)c2c(cc3c(c2O)CO[C@@](C)(O)C3)C1=O	13435113	XDMLOOQXUDZPCC-OAHLLOKOSA-N	290.271	1.083	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC=C(C)[C@@H](O)CCC(=C)[C@H]2O	253668391	OQLLMYANUCIQRY-FQUUOJAGSA-N	264.321	1.492	30	1	CDEF	
CC1=C[C@]2(CC1=O)[C@H](C)C[C@H](O)[C@H](C(C)(C)O)[C@H]2O	2356420653	JGRNJWRFSAWSSR-AONBZMHBSA-N	268.353	1.041	30	1	CDEF	
C=CCNC(=O)[C@H]1CC(c2cnn(CC)c2C)=NO1	6804886	GVZCFODRNDXIQY-GFCCVEGCSA-N	262.313	1.007	30	1	CDEF	
CCOC(=O)[C@H](C#N)C1=C(Cl)C(=O)C(C)=C(C)C1=O	101094680	YFGJVEHWICKMAD-MRVPVSSYSA-N	281.695	1.670	30	1	CDEF	
C=C(Cl)COC(=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O	100445630	JDQQHYBAWBPWFX-KYXWUPHJSA-N	256.685	1.805	30	1	CDEF	
CC1(C)C=CC(=O)[C@@]23C(=O)O[C@@H]4OCC(=CC[C@@H]12)[C@@H]43	100779683	CJZUKWREGMGONS-OXUWNYNTSA-N	260.289	1.614	30	1	CDEF	endogenous,in-man
CC1=CC[C@H](C(C)C)[C@H](O)[C@@H]2O[C@]2(C)C[C@H](O)[C@@H]1O	2356463251	UOUMJKKOPWRYPB-BYGOPZEFSA-N	270.369	1.239	30	1	CDEF	
C[C@@]1(O)CC(=O)C=C(C=Cc2ccc(O)c(O)c2)OC1=O	2356622683	LRGCEPOHIRBSJQ-OAHLLOKOSA-N	290.271	1.262	30	1	CDEF	
C=C1C(=O)N[C@@]2(O)C[C@@H]3CC(C)(C)[C@H](O)[C@@H]3[C@@]1(C)C2	2356722908	SURDHOSJKFGQIJ-MTLGCJRHSA-N	265.353	1.184	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(\C)C[C@H](O)[C@@H]12	137457006	BLDTUWFMPJJRPR-SOTOPDJXSA-N	264.321	1.494	30	1	CDEF	
CCC1=C(O)C2=C(O)C(=O)C=C(O)C2=C(O)C1=O	85756709	UHLOACQLJQMVQF-UHFFFAOYSA-N	250.206	1.440	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C(=O)O)=C/C[C@@H](O)/C(C)=C/C[C@H]12	238747762	RLYPFTOVTBTNEB-ORXPZTECSA-N	278.304	1.586	30	1	CDEF	
C=C(CC[C@H](O)C(C)(C)O)[C@@H]1CC[C@](C)(O)[C@@H](O)C1	13377692	DIVJRNQAZRYCIO-OSFYFWSMSA-N	272.385	1.367	30	1	CDEF	endogenous,in-man
CN1CCN(CC#C[C@](C)(O)[C@H]2C[C@@H]3C=C[C@@H]2C3)CC1	169303904	NMRATWUQSMHHTO-NCOADZHNSA-N	274.408	1.200	30	1	CDEF	
CCOC(=O)C(=O)/C=C\[C@@H](SCC)C(=O)OCC	169712693	DTTSMAGHVQOITF-GQYWMQPJSA-N	274.338	1.360	30	1	CDEF	
NC1=N/C(=C2\C=CC=CC2=O)NC(/C=C/c2cccnc2)=N1	100609933	XJBWWKXYAFIXDP-GHKBDNCUSA-N	291.314	1.318	30	3	CDEF	
CNC(=O)C[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26978695	QASUAZHMVZXVGM-RISCZKNCSA-N	274.320	1.310	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](O)C(C)=C[C@@H](O)[C@H]12	2356381477	OFUAVIXDDSZNME-DGAVXFQQSA-N	264.321	1.492	30	1	CDEF	
N#C/N=C/N=C(\N)N/N=C/c1ccc(Cl)cc1F	103190415	RZJYMUCLBGSUCZ-HAVNEIBRSA-N	266.667	1.227	30	1	CDEF	
C#CCN(CC#C)C(=O)[C@@]1(c2ccsc2)C[C@H]1CN	29042739	XCUFOYFDVQBJRW-DZGCQCFKSA-N	272.373	1.060	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@H]12)[C@](C)(O)C[C@H]3O	2356504153	GJZRCZNNCFCMSY-IHWYNZOXSA-N	264.321	1.326	30	1	CDEF	
O=C(NO)c1cnc(Nc2nnc(-c3ccccc3)o2)nc1	72126271	VOBVGNWCGGVORB-UHFFFAOYSA-N	298.262	1.389	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@](C)(O)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12	238755060	HMXOCXJYRGVYTO-KAEXTRBYSA-N	264.321	1.614	30	1	CDEF	
CN(C)c1ncccc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	587196538	ZZFFVOOLHLJWFI-UHFFFAOYSA-N	290.290	1.224	30	1	CDEF	
CC1(C)[C@@H]2CC[C@H](C=O)[C@]23C[C@H]1C(C(=O)O)=C[C@@H]3O	14496579	YTNAFGWXWZTUCM-CXQYMPKFSA-N	264.321	1.630	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)/C(C)=C\CC[C@@]1(C)O[C@H]21	5432589	RZUCCKARTVHQBW-ZYRNSQCUSA-N	264.321	1.733	30	1	CDEF	
N#Cc1c(N)[n+](=O)c2cc(C(F)(F)F)ccc2n1O	29479378	KKUSPFLPVNPRGU-UHFFFAOYSA-N	271.178	1.266	30	1	CDEF	
Cc1cccc2nnc3[n+](c12)=C(C#N)[C@H]1C=CC=CC=31	28642072	QGATVXDVCUFSIH-NSHDSACASA-N	259.292	1.036	30	1	CDEF	
C=C(C)[C@]1(O)O[C@@H]2[C@H](C[C@H](O)[C@H]3O[C@@]32CC=C(C)C)C1=O	2356616554	XPXSAYHDFXLORU-KAWPXNNBSA-N	294.347	1.094	30	1	CDEF	
CC1(C)C[C@@H]2[C@H]3C[C@@](C)(C=C(O)C3=O)[C@H](O)[C@H](O)[C@H]21	2356704105	HLOLZJQTBAHVLG-BIPSORCCSA-N	266.337	1.421	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O)[C@@](C)(O)[C@H]21	34628339	XPIJQWSXDNIFNJ-XTXFXJEVSA-N	264.321	1.182	30	1	CDEF	
CC1=C(Cc2c(C)cccc2O)C(=O)[C@@](C)(O)[C@@H](O)C1	1911582375	CBYCXFOHWXIUGV-HOCLYGCPSA-N	276.332	1.644	30	1	CDEF	
CSc1c2c3c(n1C)C(=O)C(N)=C(Cl)C3=NCC2	43215460	CWQZDUYOMXCYKI-UHFFFAOYSA-N	281.768	1.698	30	1	CDEF	
C[C@H]1CCC(=O)[C@@H]2C[C@@]34OC(=O)[C@H](C)[C@@]3(O4)[C@@H](O)[C@]12C	238730857	DXNIQKWFVLULTG-DRAWGZIKSA-N	280.320	1.031	30	1	CDEF	
N#Cc1nc2nc(CCOCC3CC3)[nH]c2nc1C#N	587783467	SAHLBQMCKVERDY-UHFFFAOYSA-N	268.280	1.065	30	1	CDEF	
O=C1C=CC=C/C1=C\NNC(=S)N[C@H]1C[C@H]2CC[C@@H]1C2	13125200	VKTAECFZKTXBLH-ODGHMLBWSA-N	289.404	1.723	30	1	CDEF	
CC(=O)/C=C(\O)Cc1cc2cc(O)cc(O)c2c(=O)o1	13397889	HNOGQWIVVLLYAT-MBXJOHMKSA-N	276.244	1.778	30	1	CDEF	
C=C1CO[C@]2(O)[C@@H](O)[C@H](C)C3=C(CC(C)(C)C3)[C@]12O	13403411	LRABONCHKNSUBB-OCCNTAHWSA-N	266.337	1.120	30	1	CDEF	
O=C(CCCCCNC(=O)c1c[nH]c2ccccc12)NO	13490050	XDEMFMFCALQFSR-UHFFFAOYSA-N	289.335	1.964	30	1	CDEF	
C=C(C(=O)C(C)(C)O)[C@@H](O)c1ccc([N+](=O)[O-])cc1	8689820	IIWFPRAATTUHHE-LLVKDONJSA-N	265.265	1.524	30	1	CDEF	
C[C@H]1CC(/C=N/c2ccccc2)=C2NC=C(C(=O)O)C(=O)N21	101173469	VNNUGFDBVGQFFV-JVDJPWEPSA-N	297.314	1.793	30	1	CDEF	
C=COC(=O)CC1=C(O)C(=O)c2ccccc2C1=O	103219805	HOEFSTBTWZJDES-UHFFFAOYSA-N	258.229	1.955	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)C=C(C)CC[C@H]1O	2356406604	AMBNTPYCDHUUJH-XGFWRYKXSA-N	266.337	1.572	30	1	CDEF	
CC(C)=CCC[C@](C)(O)[C@H]1CC(=O)C(CO)=C[C@@H]1O	29038798	VVFRCGYFPGXPDJ-QEJZJMRPSA-N	268.353	1.352	30	1	CDEF	
CC#CCNC(=O)c1cnc2c(cnn2CCCCC)c1N	26574655	MWXFWQNZWIVREY-UHFFFAOYSA-N	299.378	1.957	30	1	CDEF	
C[C@@H]1CC(=O)C=C2CCC([C@](C)(O)CO)=C[C@]21C	2356804131	XRCGRSDSMPDFDA-WKPIXPDZSA-N	250.338	1.992	30	1	CDEF	
CC(C)=CCCC1=C2C(=O)[C@@H]3O[C@]3(CO)C[C@@H]2OC1=O	33833242	KOAZVDFZCVBRBA-XEGUGMAKSA-N	278.304	1.058	30	1	CDEF	biogenic,in-vitro
CC(C)=CCC[C@@](C)(O)[C@@H]1CC(=O)C(CO)=C[C@H]1O	238761303	VVFRCGYFPGXPDJ-BPLDGKMQSA-N	268.353	1.352	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnn(CCO)c1	587908985	GQKQFWVUADJMEY-UHFFFAOYSA-N	276.723	1.937	30	1	CDEF	
CC[C@@]1(C)C[C@@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	586889523	LVQODRDNHDBKSM-UHLUBPPHSA-N	252.281	2.000	30	1	CDEF	
C[C@@H](F)[C@@H](N)c1nc2cc(Cl)nc(C#N)c2[nH]1	587122988	HFBDYMZEFBQKFN-SPGJFGJESA-N	253.668	1.841	30	1	CDEF	
COC(=O)c1ccc2nc(-c3ccc(O)c(C#N)c3)[nH]c2n1	587189160	ZGJIVKJTGCOOIL-UHFFFAOYSA-N	294.270	1.989	30	1	CDEF	
CC(C)CCNC1=CC(=O)c2c(O)ccc(O)c2C1=O	1857638080	FRPXDGYTNMEHFV-UHFFFAOYSA-N	275.304	1.996	30	1	CDEF	
C=C1C(Br)=C(Br)[C@H](O)[C@H]1O	13450569	JYBJHZCCSPMMAM-WDSKDSINSA-N	269.920	1.279	30	1	CDEF	
C#CCCOC[n+]1ccn(C(C)(C)C)c1CN=O	169713034	ARPDOSSOUVRQHS-UHFFFAOYSA-N	250.322	1.794	30	1	CDEF	
N#Cc1c(/N=C/[C@H]2C(=N)NNC2=O)sc2c1CCCC2	1857747410	FZDNTHJXEWOGFZ-SWEBQMAJSA-N	287.348	1.429	30	1	CDEF	
N#C[C@H](C(=O)Nc1ccc(Cl)cn1)C(=O)C1CC1	18828	GEZLOUZTMXEWHQ-VIFPVBQESA-N	263.684	1.792	30	1	CDEF	
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1cccc(OC)c1	1860509	VIUKGTSJKRUXDK-UHBAWZBPSA-N	283.287	1.629	30	1	CDEF	
O=C(N1CCC[C@H]1C#CCN1CCCC1)C(F)(F)F	3787913	ICQDNYCEUCZFNR-LLVKDONJSA-N	274.286	1.639	30	1	CDEF	
CCO/N=C(\C#N)C(=O)NCC1=NO[C@@H](C(C)(C)C)C1	26151519	DECFMDDTAJOQDY-JDAJCMJVSA-N	280.328	1.210	30	1	CDEF	
CC(=O)[C@]1(O)CCC(C)(C)[C@@]12C=C(O)C(=O)CC2	2356723353	FYMHINMBSOOGLD-ZIAGYGMSSA-N	252.310	1.918	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@H]3CC[C@@]3(C)O[C@H]3C[C@@H]12	73140448	SSZZFAJCDFWCJW-YYQHBFALSA-N	264.321	1.973	30	1	CDEF	
CC(C)(O)[C@H]1CC[C@]2(C)C(=O)C=C[C@](C)(O)[C@@]2(O)C1	85923540	MDAKMXLLYBUBPC-OADPDTJPSA-N	268.353	1.185	30	1	CDEF	
C=C(CO)[C@H]1CC[C@@]2(C)C(=C(C)C(=O)C[C@H]2O)C1	13320812	VPNGFQLHLSUGNT-GLQYFDAESA-N	250.338	1.992	30	1	CDEF	
COC1=CC(=O)[C@@H]2C(O)=C(C)C3=C(O[C@H](C)C3)[C@@H]2C1=O	169356664	ODCNUGGVWGNXAV-LNCSFIOASA-N	276.288	1.809	30	1	CDEF	
CCN(CC)CCNC1=CC(=O)c2ccccc2C1=O	100724407	MCHVPNNTXCSWTQ-UHFFFAOYSA-N	272.348	1.881	30	1	CDEF	
N#Cc1ccc[n+](CC(=O)c2ccc(O)c(O)c2)c1	1689515	CTTJABAWYJCIIX-UHFFFAOYSA-O	255.253	1.140	30	1	CDEF	
C=C1CC[C@H](O)C(C)=C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@H]1O	2356435965	VROLYSQPOBJAOX-RGDJUOJXSA-N	266.337	1.572	30	1	CDEF	
COC1=CC(=O)/C(=C2\NNC=C2c2cscn2)C=C1	104027177	KLKIPYPSKJDZKS-LCYFTJDESA-N	273.317	1.515	30	3	CDEF	
CN(C)c1ccc(C2=N/C(=C3\C=CC=CC3=O)ON2)cc1	104007580	BCPHPGJFCXLJHR-SSZFMOIBSA-N	281.315	1.941	30	3	CDEF	aggregator
COC(=O)[C@@H]1CC2=C(CCC2=O)N(c2ccccc2)C1=O	61942722	AGODHJLQXXKICH-GFCCVEGCSA-N	285.299	1.830	30	3	CDEF	
CC1(C)C[C@@H]2[C@H](O)C(CO)=C3C(=O)C[C@@]3(C)[C@@H]2C1	2356601414	VDVUBXWVLRLNLQ-CXXVEVEQSA-N	250.338	1.681	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccccc1	2356837769	LMSPGVOIVMJFKE-VNQPRFMTSA-N	268.360	1.760	30	1	CDEF	
C#CCO[P@@](C)(=O)O[C@H](C(=O)OC)C(F)(F)F	73402725	OEFVRNNHTUIANX-ZWBDZOEQSA-N	274.131	1.580	30	1	CDEF	
CC(C)(C)/[N+]([O-])=C/c1c(-c2ccccc2)no[n+]1[O-]	40972262	GFLLQARRUWKXFT-DHDCSXOGSA-N	261.281	1.703	30	1	CDEF	
CC1=CC(=O)C([C@]2(C)CC(=O)C(C)(C)[C@@H]2O)=CC1=O	85842603	KHRRUNIMAKHJPR-ZFWWWQNUSA-N	262.305	1.377	30	1	CDEF	endogenous,in-man
NC1=C/C(=C2\Nc3cc(N)ccc3S2)C(=O)C=C1	135728382	KHRHKINCTWRLJB-LCYFTJDESA-N	257.318	1.980	30	1	CDEF	
COC(=O)[C@@]12C=CC(=O)[C@H]3C[C@@H]([C@H](C(C)C)C1)[C@]32OC	5733245	ICECGOWDKVFHTF-KSMPYDNASA-N	278.348	1.982	30	1	CDEF	
CN(C)/C=N/C(=O)[C@H](C#N)C1=Nc2ccccc2CC1	169687753	HOMCKSXTLASKOD-YXHQGMJNSA-N	268.320	1.962	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@]2(C)[C@@H](O)CC[C@@]23O[C@H]1C[C@H]3C	2356348984	OCDVJJQZCCOISH-OYDPVVDXSA-N	266.337	1.972	30	1	CDEF	
C#CCN1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-]	103281963	DPJCZSDPRWNTCV-NTCAYCPXSA-N	293.714	1.034	30	1	CDEF	
COc1ccc(O[C@@H](C)/C(C)=N/NC(N)=S)cc1	103271158	NMXGMBBAZJBMNZ-PFMRQGHBSA-N	267.354	1.672	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@@H](O)[C@@H]3[C@@H](C)C(=O)O[C@@H]3[C@@H]12	105297979	YMUOZXZDDBRJEP-YWIKUWRNSA-N	262.305	1.390	30	1	CDEF	
CC(C)N(C(=O)C12[C@@H]3C4[C@@H]1[C@H]1C4(C#N)[C@H]3C12C#N)C(C)C	105495674	JKMMPESTJKFHEJ-PEKKHIHUSA-N	281.359	1.787	30	1	CDEF	
C[C@@H]1CC[C@H](O)C2=CC(=O)[C@@H]3[C@H]([C@]3(C)CO)[C@@]21C	2356538745	OXMLIAHQTBPUGH-ZZZOXVAQSA-N	250.338	1.537	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]([C@H](O)CC(C)=O)CC[C@@H]12	2356605287	ZZURGMOHXZITJV-NIXGCWMWSA-N	266.337	1.860	30	1	CDEF	
O=C(O)CCCNC1=CC(=O)c2c(O)cccc2C1=O	238748293	DOLXBZOUEMTRRL-UHFFFAOYSA-N	275.260	1.110	30	1	CDEF	
CCCCCCCc1nc2c3c[nH][nH]c3nc(=O)n2n1	1772658206	ZEUXLEMAQKSPGF-UHFFFAOYSA-N	274.328	1.807	30	1	CDEF	
N=C(N)N/N=C1\C[C@@H](c2ccccc2)Cc2[nH]ccc21	13474660	WGZJIAQRMASWCJ-FXONDUCNSA-N	267.336	1.932	30	1	CDEF	
C=CCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)[C@H](C)O	15269330	BEZRAMBFCSSHHE-QUBQUEJXSA-N	276.376	1.789	30	1	CDEF	
COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@@H]1[N+](=O)[O-]	1536654	NZALXXLPJVVTDD-LDYMZIIASA-N	298.682	1.584	30	1	CDEF	
CC1(C)CN/C(=N\[N+](=O)[O-])N(Cc2ccc(Cl)nc2)C1	103283108	XCHQVZDRLDADJT-UHFFFAOYSA-N	297.746	1.714	30	1	CDEF	
C=C1CCC2=C(CO)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@H]2C	2356552445	QKZAGVAREZGRQW-ZLMWFLMHSA-N	264.321	1.184	30	1	CDEF	
C=C[C@]1(C)COC(=O)[C@@H]1[C@@H](O)CC(=O)c1ccccc1	2356628377	QYHHAERFJUPFDQ-OFQRWUPVSA-N	274.316	1.986	30	1	CDEF	
C[C@]12C=CC[C@]3(C)C(=O)O[C@H]([C@H]13)[C@H]1O[C@@]13COC(=O)C=C23	2356723757	SSBCRFWUKNDCSZ-LSOBTNCISA-N	288.299	1.135	30	1	CDEF	
C=C[C@](C)(O)C(=O)C[C@@H]1C(C)(C)C(=O)C=C[C@@]1(C)O	2356727257	LCXFSZISUNEVBL-WKPIXPDZSA-N	266.337	1.415	30	1	CDEF	
NC(=S)N/N=C/COc1ccc(Br)cc1	38780246	PVISOQWZTUCSOW-LFYBBSHMSA-N	288.170	1.647	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@H](C)C[C@H](O)[C@@H]12	35455159	VNVJJYZZBJKJFF-UOLHBNEGSA-N	262.305	1.390	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@@]3(CO)CC[C@@H]12	142511619	KDQGMEXTUQAXLS-ZMRUPOPKSA-N	264.321	1.734	30	1	CDEF	
C=C(CO)[C@@H]1Oc2ccc(C(C)=O)cc2[C@H]1OC(C)=O	238771583	NPCSMXBJIGINBR-LSDHHAIUSA-N	276.288	1.803	30	1	CDEF	
C[S@@+](N)(=O)c1cc2nc(C(=O)O)cn2c2ccccc12	377836284	BCKFHYOWRUPUEB-HXUWFJFHSA-O	290.324	1.548	30	1	CDEF	
C=C(CN(C)C)c1nc2ccc(-n3cnnn3)cc2[nH]1	587190462	KGTUYNVTFRBTSJ-UHFFFAOYSA-N	269.312	1.113	30	1	CDEF	
COC(=O)/C(C#Cc1cc(Cl)ccc1OC)=C/C(=O)O	587898678	KWAIGMKVKKSWCJ-CSKARUKUSA-N	294.690	1.884	30	1	CDEF	
C#CCN[C@@H]1CCc2c(OC(=O)N(C)C)cccc21	13492283	ACQQSVLNYFFGER-CYBMUJFWSA-N	258.321	1.957	30	1	CDEF	
COc1ccc2c3c1O[C@@H]1C(=O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@]314	202319393	XYYVYLMBEZUESM-RHMWETHNSA-N	297.354	1.709	30	1	CDEF	in-vitro
O=c1[nH]nc(-c2ccccc2)n1/N=C/c1ccco1	1860312	CKOVOOSIFLSJCE-NTEUORMPSA-N	254.249	1.714	30	1	CDEF	
CC(=O)N(O)C/C=C(\c1ccccc1)P(=O)(O)O	28951390	IKKGSFKTCSQNFP-YRNVUSSQSA-N	271.209	1.443	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)[C@@H]2[C@H]1CC[C@]2(C)O	2356661761	NYEKEFPURRCFLU-RQWGMIHLSA-N	264.321	1.182	30	1	CDEF	
CCCCCCCCN(O)N[C@H](COC)C(N)=O	2356813385	CGHPADSWSWJPQU-LLVKDONJSA-N	261.366	1.043	30	1	CDEF	
N#Cc1c(F)cc(O)cc1SCCS(=O)(=O)O	219659353	ZFJOGPQOJAOGAK-UHFFFAOYSA-N	277.298	1.383	30	1	CDEF	in-vitro
C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)C[C@H](C)[C@@]34O[C@H]4[C@H]12	42887744	LSVSNOINTNTEMO-KIMGPHMSSA-N	264.321	1.423	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@H](O)C[C@H]3O)C[C@H]12	198547242	XCGRJSZSZBYZRC-RFNSYMJRSA-N	264.321	1.326	30	1	CDEF	
CC1(C)CC2=C(C(=O)O[C@H]3CC(=O)C(C)(C)[C@@H]23)C1=O	238786709	YPJVNNBPZVIFLM-KWQFWETISA-N	262.305	1.823	30	1	CDEF	
N#Cc1nc2nc(-c3cc(N)c(N)cc3F)[nH]c2nc1C#N	587137191	SGRCPCCPMGFLKE-UHFFFAOYSA-N	294.253	1.067	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1[nH][nH]c2ncnc(=N)c1-2	587912289	KPOMNCNVSOSWNR-UHFFFAOYSA-N	299.721	1.779	30	1	CDEF	
COCC[C@@]1(CC#N)NC[C@@H]2CC(=O)N(C)c3cccc1c32	963015098	AADIDEUNLTVZEY-YVEFUNNKSA-N	299.374	1.885	30	1	CDEF	
O=C1CSC(=NNc2nncc3ccccc23)N1	1772623136	RRPVAUYNDYHREV-UHFFFAOYSA-N	259.294	1.176	30	1	CDEF	
C=C1OC(=O)c2c(O)cc(OC)c(C)c2[C@@]1(C)O	13459683	KVGGUNZKZGOZHC-ZDUSSCGKSA-N	250.250	1.601	30	1	CDEF	biogenic
CC(C)(C)C12COC(C3=CC(=O)C=CC3=[N+]=[N-])(OC1)OC2	13733482	CMBJJKQAFRRHMS-UHFFFAOYSA-N	290.319	1.486	30	1	CDEF	
Cc1nnc([S@](=O)CC(=O)c2ccc(C#N)cc2)s1	169327180	WVXOPFRYNQHSAA-LJQANCHMSA-N	291.357	1.709	30	1	CDEF	
Cc1ccc2c(n1)C(=O)C(Cl)=C(N(C)C)C2=O	1857586686	COJAIQLFSHBFKH-UHFFFAOYSA-N	250.685	1.781	30	1	CDEF	
CCCCC(=O)N1CCN([C@@H](C#N)c2cccnc2)CC1	13728981	QRZWCXHAYDPIRQ-HNNXBMFYSA-N	286.379	1.981	30	1	CDEF	
COc1ccc(CONC(=O)[C@@H](C)CS)cc1	103236590	IADBJMGELZZHDM-VIFPVBQESA-N	255.339	1.809	30	1	CDEF	
O=C(/C=C(\O)c1c[nH]c2ccccc12)c1nn[nH]n1	100917208	GAXPDVCCTNAJNR-YHYXMXQVSA-N	255.237	1.463	30	1	CDEF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@H]3[C@H]1C5	113132831	PFBSOANQDDTNGJ-SKZFOKARSA-N	283.327	1.406	30	1	CDEF	in-vitro
C=C1C(=O)O[C@@H]2C=C(C)CC[C@H](O)[C@H](C)[C@@H](O)C[C@H]12	2356632677	GLYOYLKOLBGAMF-ZUWCUPBKSA-N	266.337	1.572	30	1	CDEF	
C=C(C)[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C	2356638632	MKCFRAZLNSLMQZ-MXWKQRLJSA-N	255.314	1.563	30	1	CDEF	
C=C(C)Cn1cc(C(=O)O)c(=O)c2ccc3c(nnn3C)c21	66102429	CNRJRDOPMKJKOH-UHFFFAOYSA-N	298.302	1.558	30	1	CDEF	
CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@H]2CC1	96014613	SNIFBMIPCYBVSS-PGOKHVGTSA-N	262.305	1.392	30	1	CDEF	
CC1=C(C(=O)OC(C)C)[C@H](c2ccco2)NC(=NC#N)N1	1772585017	PJRWJIDNCUDYRW-LBPRGKRZSA-N	288.307	1.576	30	1	CDEF	
C=C1C(=O)O[C@H]2C3=C(C)[C@@H](O)C[C@H](O)[C@]3(C)CC[C@@H]12	15056007	VRHFGDDYTIJYIX-QGJZQDQRSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
COC(=O)[C@H]1C[C@]23CC[C@H](C)[C@@H]2C[C@@]1(O)C(=O)C=C3C	1857746749	XUOJGFRGUXAUCN-PXLMAEHWSA-N	278.348	1.862	30	1	CDEF	
N#Cc1cccc(-c2ccc(=O)c(O)c(O)c2O)c1	13775888	QUDIAPRCDHOPHK-UHFFFAOYSA-N	255.229	1.702	30	1	CDEF	
C=C1[C@H](O)C[C@]2(O)C[C@]3(O)CC(C)(C)C[C@@H]3[C@@]12C	2356382845	PSEULUATZOYLED-BBIZWXPBSA-N	252.354	1.616	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)C(=C)[C@@H]1C[C@H](O)[C@@H](C)[C@H]21	2356387512	WHEHTIGCPBNOIX-MLVXWEHQSA-N	264.321	1.038	30	1	CDEF	
O=[N+]([O-])/N=C1\OCC[C@@H]1Cc1ccc(Cl)nc1	103192796	JQONSHDGWOXKDJ-ZGFGWORNSA-N	255.661	1.904	30	1	CDEF	
Oc1cc(O)c(O)c(C[C@H]2O[C@@H]2c2ccc(O)c(O)c2)c1	2356475258	UUHQJPXVSOKZTJ-UKRRQHHQSA-N	290.271	1.897	30	1	CDEF	
C=C1[C@H](O)[C@H]2O[C@H]2[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	2356623052	RMIMNBLRCNPIII-LBRMAZRWSA-N	262.305	1.199	30	1	CDEF	
CC(C)C[C@H](NC(=O)Nc1ccccc1F)C(=O)NO	95586416	JTSSHCUIUIZLTB-NSHDSACASA-N	283.303	1.867	30	1	CDEF	
S=C(N/N=C/c1ccc(Cl)cc1)N1CCNCC1	98085564	AYRPISSOEZLVSD-OQLLNIDSSA-N	282.800	1.454	30	1	CDEF	
COC(=O)CC[C@H](N)c1nc2cccc(C#N)c2[nH]1	587260440	WLCDRELWKSLYMN-VIFPVBQESA-N	258.281	1.388	30	1	CDEF	
N#C[C@H](C(N)=O)[C@H](SCCO)c1cccc2[nH]ccc12	1772620745	XKLFRWLSPSCLAC-WCQYABFASA-N	289.360	1.560	30	1	CDEF	
C[C@@]12CC(=O)C(=O)C=C1c1cccc(O)c1C(=O)O2	169686857	MKYLSZMUNHDJLM-CQSZACIVSA-N	258.229	1.247	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC[C@@](C)(O)[C@]2(O)C1	2356445239	ZMGBZTXMIOVCQH-FASAMLHVSA-N	268.353	1.956	30	1	CDEF	
C[C@H]1CC[C@]2(O)O[C@@]13C=C(C(C)(C)O)C(=O)[C@@H]3[C@H]2C	2356382742	MKHDBFQTIUPTFT-MKECLQJDSA-N	266.337	1.406	30	1	CDEF	
C=C[C@@H]1CC(C)(C)[C@@H](O)C1=C(CO)[C@H]1COC(=O)C1	2356473457	GJTQTWXAJMBHSP-RULNRJAQSA-N	266.337	1.431	30	1	CDEF	
COC(=O)/N=C1\N[C@@H](c2ccc(C=O)cc2)CN1C	27716024	MBQPSPUYRLEVPU-LLVKDONJSA-N	261.281	1.198	30	1	CDEF	
Cc1ccccc1N(CC(=O)O)C(=O)[C@H](C)CS	27727390	ULWKBNRILBHMRT-SNVBAGLBSA-N	267.350	1.979	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(C=CC(C)=O)O[C@H]3C[C@@H]12	2356711669	NGAVJIMZMAIVPV-AVIMPIDKSA-N	262.305	1.797	30	1	CDEF	
COc1ccc2ccc(CC3=NO[S@](=O)N3)cc2c1	34347657	LTWRIFVOHKHVQO-LJQANCHMSA-N	276.317	1.903	30	1	CDEF	
CSc1nc(-c2ccccc2O)c(C#N)c(=O)n1C	72180276	XFCORRIPDZWUAS-UHFFFAOYSA-N	273.317	1.746	30	1	CDEF	
C/C=C/C(=O)C1=C(OC)O[C@@](C)(/C=C/C=C/[C@H](C)O)C1=O	44360023	SDJFAZYNJXZUJT-ZIQCIEOOSA-N	292.331	1.841	30	1	CDEF	in-vivo
COc1cc2c(cc1-c1ccco1)CC(=O)N(O)C2=O	1772657516	QXZOEADZPDJDSE-UHFFFAOYSA-N	273.244	1.869	30	1	CDEF	
O=C(NO)[C@@H]1COC(c2ccc(C(F)(F)F)cc2)=N1	13474919	RGIHLNUBYSKVFT-QMMMGPOBSA-N	274.198	1.356	30	1	CDEF	
CC1=CC(N2CCOCC2)=N/C(=C2/C=CC=CC2=O)N1	104017129	LFZKJAPOFIUMLY-QINSGFPZSA-N	271.320	1.131	30	3	CDEF	
CCc1nc2c(o1)C(O)=C/C(=N\CCN(C)C)C2=O	28563125	RZTMZFQVLUMMIL-RIYZIHGNSA-N	263.297	1.335	30	1	CDEF	
O=C(NO)[C@@H]1COC(c2cccc(C(F)(F)F)c2)=N1	26844934	NLKGBGVVHXDOEN-QMMMGPOBSA-N	274.198	1.356	30	1	CDEF	
COc1ccc(C#CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1	103257449	AFRXRKNXFKUSEZ-GASCZTMLSA-N	284.359	1.115	30	1	CDEF	
O=C1C(Br)=CC(Br)=C[C@]12CO2	28652072	MVZTZBZNYUYUIO-ZETCQYMHSA-N	279.915	1.896	30	1	CDEF	
NC(N)=N/N=C/c1c(-c2ccsc2)nc2n1CCS2	29133678	ZOOIFJAOHBZVNM-LHHJGKSTSA-N	292.393	1.325	30	1	CDEF	
CCCCCCCCN[C@H]1C[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	36323421	LKPDQDJZDVIQEG-LXFSFDBISA-N	273.417	1.428	30	1	CDEF	
C=C(CN(C)C)c1nc2cccc(C(=O)OC)c2[nH]1	587190138	GXLMYKSYKMABQV-UHFFFAOYSA-N	259.309	1.924	30	1	CDEF	
C[C@H]1C(=O)CC[C@@H]1Cc1nc2nc(C#N)c(C#N)nc2[nH]1	587964115	YSGRPIFXORSDIG-HTQZYQBOSA-N	280.291	1.254	30	1	CDEF	
C/N=C(\NC#N)Nc1ccc(-c2[nH]cnc2C)cc1	29225137	WVXNFNGKSJEFGQ-UHFFFAOYSA-N	254.297	1.854	30	1	CDEF	
Cc1nc(NCCc2ccccc2)c(C#N)c(=O)[nH]1	27898851	BCHWSCPSCZSMKL-UHFFFAOYSA-N	254.293	1.605	30	1	CDEF	
C/C(=N\N=C(/S)NCc1ccccn1)c1cnccn1	26978256	JRTDOJRYSWPRDE-VCHYOVAHSA-N	286.364	1.671	30	1	CDEF	
O=C(O)CNC(=O)/C(=C\c1ccccc1)CS	26488312	IUNNFKOTRMKCLB-POHAHGRESA-N	251.307	1.201	30	1	CDEF	
CC1=C/C(=C2/C=C(C(F)(F)F)NCCN2)C(=O)C=C1	104027503	ULNOOPJJXNCPGV-MDZDMXLPSA-N	270.254	1.965	30	3	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@]3(CO)CC[C@@H]12	2356429858	KDQGMEXTUQAXLS-SFDCQRBFSA-N	264.321	1.734	30	1	CDEF	
C=C1CCC=C(CO)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)CO	2356439654	YFJGKPLRMWQNGT-UMVBOHGHSA-N	250.338	1.849	30	1	CDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2CC(=O)C(=C)CCC1=O	2356470086	MWCMZIABKUJRHJ-BXUZGUMPSA-N	260.289	1.909	30	1	CDEF	
CC#CC#CC=C1C=C[C@@]2(CC[C@@H](OC(C)=O)CO2)O1	2356485588	MAHUDAPJBQCAMM-CVEARBPZSA-N	272.300	1.922	30	1	CDEF	
COC1=C(C)C(=O)c2c(c(CO)c3n2CCC[C@H]3O)C1=O	29390137	VMAAUWOGMYBVAO-SECBINFHSA-N	291.303	1.107	30	1	CDEF	
C=C1CCC=C(CO)C[C@H](O)[C@H](C(C)C)[C@H](O)C1=O	2356661688	LVMHUPDGCICBDF-YDHLFZDLSA-N	268.353	1.208	30	1	CDEF	
CN1CCN(c2cc(N)cc(-c3ccc(C#N)cc3)n2)CC1	40952878	HHLSDZSCJXIKOM-UHFFFAOYSA-N	293.374	1.954	30	1	CDEF	
CN1[C@H]2CC(OC(=O)c3c[nH]c4ccccc34)C[C@H]1[C@@H]1O[C@H]12	194929201	NVYPANNIKFKQTB-VGWMRTNUSA-N	298.342	1.937	30	1	CDEF	
C=C1C[C@H](O)[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238744756	DIFWDYWGFQATQG-MALSSOLSSA-N	266.337	1.262	30	1	CDEF	
C[C@H]1[C@@H]2C[C@@]3(CC(=O)O2)C(=CC(=O)[C@@H]3C)[C@@]1(C)CO	238771085	OZYHJADBOXHPLS-AOBDQEPTSA-N	264.321	1.472	30	1	CDEF	
C[C@]1(C=O)C(=O)CC[C@]2(C)[C@@H]3CC(=O)O[C@H]3CC[C@@H]12	254143328	HCWZQNNOOOZJLI-SPSJUYOASA-N	264.321	1.903	30	1	CDEF	
Cn1nc([N+](=O)[O-])cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1	587274833	NMTXCZIKUMSQQU-UHFFFAOYSA-N	293.246	1.615	30	1	CDEF	
Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)n2ncnc2n1	169347810	WIUFSMFMRBOJTM-WLRTZDKTSA-N	287.239	1.380	30	1	CDEF	
C=CCOC[C@H](NC(C)=O)C(=O)NCc1ccccc1	29562234	BEGPIKCWCFSAPP-AWEZNQCLSA-N	276.336	1.010	30	1	CDEF	
C#Cc1cccc2cc(CC3=NO[S@](=O)N3)ccc12	34347655	HIQRGNIWZRATAC-LJQANCHMSA-N	270.313	1.876	30	1	CDEF	
O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCC[C@@H]1S	27410899	LVFJUBLHHJRDFX-UTLUCORTSA-N	257.355	1.551	30	1	CDEF	
C#Cc1cccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3CC[C@H]2O3)c1	64527120	VHAQAUBUHICMFQ-XJFOESAGSA-N	285.299	1.485	30	1	CDEF	
C[C@H](CO)C1=C[C@]2(C)C(=CC1=O)[C@H](O)CC[C@H]2C	2356459073	WVUKSFFMVHSMJD-VWFAINMRSA-N	250.338	1.847	30	1	CDEF	
C=C1[C@@H]2C[C@H](O)C3=C([C@@H](O)OC3=O)[C@@]2(C)CC[C@H]1C	2356540259	RKXFCMNFPWEQDW-ATZCTPLHSA-N	264.321	1.531	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]([C@H](O)CC(C)=O)CC[C@H]12	2356605286	ZZURGMOHXZITJV-CWTILBNLSA-N	266.337	1.860	30	1	CDEF	
CC1=C(OCCCCN2CCN(C)CC2)[C@@H](C)SC1=O	28342825	HXIJTKORXSUCJO-CYBMUJFWSA-N	298.452	1.967	30	1	CDEF	
C=C[C@](C)(O)C[C@@H](O)C=C(C)CC[C@H](O)C(C)(C)O	2356734538	VKUXRLCJNXHDAW-YDHLFZDLSA-N	272.385	1.533	30	1	CDEF	
C=C1[C@@H](O)C[C@@H](O)C(=C)CC[C@@H](C(=C)C)C[C@@H]1O	238789769	OLVCNACAKVBEBV-KBXIAJHMSA-N	252.354	1.948	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)C(=C)[C@]3(O)C[C@H]12	238738003	KILVRZJFZSNQKR-URFZWBKFSA-N	264.321	1.326	30	1	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@]23CO3)[C@H]2C(=C)C(=O)C[C@@H]12	257405763	DJGLGXXXPMRUCU-BOWTYGHESA-N	260.289	1.408	30	1	CDEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C)C[C@H](O)[C@@H]12	169365493	BLDTUWFMPJJRPR-STHVEMAPSA-N	264.321	1.494	30	1	CDEF	
C#CC[N@+]12CCc3cc(OC)c(OC)cc3[C@H]1[C@@H](CO)C2	261305694	KEAWLKGAXIJRQB-FSPWUOQZSA-N	288.367	1.373	30	1	CDEF	
CC(C)NC[C@H](O)COC(=O)c1ccc(C#N)cc1	25974015	KQEUHVGEDUICPI-ZDUSSCGKSA-N	262.309	1.074	30	1	CDEF	
CC1=C2C(=O)C[C@]2(C)[C@@H]2CC(C)(C)C[C@@]2(O)[C@@H]1O	2356413213	RRRONDJVEDNVCQ-BTQDYEIMSA-N	250.338	1.824	30	1	CDEF	
C=CCO/N=C/C(=O)NCC1=NO[C@@H](C(C)(C)C)C1	26158246	RXOUYVGCWFCDKU-BTAWCLGRSA-N	267.329	1.482	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@@H]12	105113580	ZVLOPMNVFLSSAA-AAQDCDBASA-N	262.305	1.246	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](C)[C@@H]1[C@H](O)CC[C@](C)(O)[C@H]12	2356439556	VFLQIGPZQYBWKD-JDSKEFKBSA-N	266.337	1.262	30	1	CDEF	
C=CCOC(=O)C1=CS[C@@H]2[C@H]([C@H](C)OC(C)=O)C(=O)N12	27518886	IBHUWZMXRJUZQD-HNBZJPLGSA-N	297.332	1.040	30	1	CDEF	
CC(C)(C)[S@](=O)N1C[C@@H]2CC(=O)C=C2[C@H]1CCO	61924366	KFCGHJZRUAFDBR-PCULOGHHSA-N	271.382	1.031	30	3	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1CC[C@](O)(CO)[C@H]21	238781543	LSHXRDAFMMYNJC-CXOVXGEYSA-N	264.321	1.184	30	1	CDEF	biogenic
N#Cc1c(N)cc2c(c1N)Cc1ccc(O)c(O)c1O2	473243914	FQTZRIOJELUPEY-UHFFFAOYSA-N	269.260	1.830	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(O2)C(=O)C=CN[C@H]1C	587402537	YZANRSBXPIDNJV-BJOHPYRUSA-N	272.304	1.356	30	1	CDEF	
C#CCOc1ccc(-c2nc3c(O)nc(=N)[nH]c3[nH]2)cc1	587564371	QRVKZMLCBZGMBJ-UHFFFAOYSA-N	281.275	1.150	30	1	CDEF	
COC(C[C@H]1O[C@@H]1[C@@H](O)COCc1ccccc1)OC	13879059	IKXIJQLLZLAPIQ-GZBFAFLISA-N	282.336	1.341	30	3	CDEF	
COC(C[C@H]1O[C@@H]1[C@@H](O)[C@H](C)OCc1ccccc1)OC	13879076	SUCMYWUMZFCVRZ-YOENINGUSA-N	296.363	1.729	30	3	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	169651733	AEWOONBLAKEKSC-CLSQCYNNSA-N	264.321	1.038	30	1	CDEF	
N#Cc1c2c(nn(-c3ccccc3)c1=N)COCC2	169730330	GWGKZWHKBUGZQH-UHFFFAOYSA-N	252.277	1.296	30	1	CDEF	
O=C1CCCC2=C1[C@H](c1ccco1)[C@H]1C(=O)NNC1=N2	1857597298	LBLFAVADWBXPIN-NWDGAFQWSA-N	271.276	1.033	30	1	CDEF	
CC(=O)C[C@H](O)[C@]12O[C@@H]1C[C@@H]1[C@H](C[C@H]2C)OC(=O)[C@@H]1C	2356381693	WITRFXGTJJAVND-ABJHDIEFSA-N	282.336	1.072	30	1	CDEF	
C/N=c1\scc(C)n1N/C=C1\C=CC(=O)C(O)=C1O	100436981	IKDMRIYIBPFUFG-GNXMJDKCSA-N	279.321	1.282	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2C3=C(CO)C=CC(=O)[C@]3(C)CC[C@@H]12	34733963	GLQZANDEPOTJDM-BOCCBSBMSA-N	262.305	1.392	30	1	CDEF	
O=C1C=CC=C/C1=C\NN1CCN(Cc2ccccc2)CC1	33896642	PYXLHXQJSUHGGO-SAPNQHFASA-N	295.386	1.888	30	3	CDEF	
O=C(Nc1ccc2c(c1)C(=O)N(O)C(=O)C2)c1ccccc1	40979727	ZKZODDBFIUYYQQ-UHFFFAOYSA-N	296.282	1.853	30	1	CDEF	
CC(C)C[C@H](NC(=O)NCCc1ccccc1)C(=O)NO	84723228	NQSWZMRCVJAUPQ-ZDUSSCGKSA-N	293.367	1.448	30	1	CDEF	
N#Cc1cc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)ccc1N	587250005	QYIPPOWWTOOQMZ-UHFFFAOYSA-N	280.247	1.987	30	1	CDEF	
CC(C)N(C(=O)C12[C@H]3C4C5[C@@H]([C@@H]41)C2(C#N)[C@H]53)C(C)C	1626459	KBJJRODRLICCQR-CUGFLYFPSA-N	256.349	1.893	30	1	CDEF	
Cc1ccc2c(c1)[n+]([O-])c1cc(C#N)c(N)cc1[n+]2[O-]	100894509	PEJSHUICCPJFJH-UHFFFAOYSA-N	266.260	1.022	30	1	CDEF	
CC(C)N(C(=O)C12[C@@H]3C4C5[C@@H]3C1(C#N)[C@@H]5[C@@H]42)C(C)C	102944113	KBJJRODRLICCQR-GXUBNLFESA-N	256.349	1.893	30	1	CDEF	
CC1=CC(=O)C[C@@](C)(CO)[C@@]1(O)/C=C/C(C)=C\C(=O)O	71758351	AVFORCKFTWHFAR-QOMXHDIWSA-N	280.320	1.222	30	1	CDEF	in-vitro
NC(=S)N/N=C1/CCSc2ccc(N)cc21	84727032	IBWGUDNQLVVTFB-JYRVWZFOSA-N	252.368	1.302	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3CCO[C@@H](O)[C@@]3(C)C[C@H]12	238748207	PMIAMDMHQBGJFB-HGIRQSAYSA-N	266.337	1.875	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)C[C@]3(C)O[C@@H]3C[C@H]12	263637813	PRFWDFBVAWMKOR-BGPZULBFSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](O)[C@@H]3[C@@H](OC(C)=O)[C@@H]12	2356438707	PQVLWVOSCRPJHS-GLLUNKOPSA-N	294.347	1.443	30	1	CDEF	
CC(=O)CCCC[C@H](O)[C@@H]1CCC2=C(CC[C@H](O)C2=O)O1	2356456581	JXHGVDMSZCJROO-YDHLFZDLSA-N	296.363	1.654	30	1	CDEF	
CCOC(=O)C(/C=N/c1cccc(N)n1)=C(/O)OCC	103350779	BVHLGDCESPCKIA-DUFKSJPMSA-N	279.296	1.735	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)[C@@H](N)c1ccccc1-2	59817345	OBWQHLRQOGPTEN-ZDUSSCGKSA-N	266.304	1.129	30	1	CDEF	
C=C[C@]1(C)C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)[C@H]1C(=C)CO	2356468865	TVHFAQKTIGHVST-VDVLUQLZSA-N	266.337	1.286	30	1	CDEF	
CCOC(=O)c1ccc(NC(=O)N2C[C@@H]2C#N)cc1	27561294	LWTHTLOZGBUMNC-CHPOKUKFSA-N	259.265	1.603	30	1	CDEF	
CO/N=C\c1nc2c3ccccc3nc(SCC#N)n2n1	71331835	KNANSZJJGZAEOO-NVNXTCNLSA-N	298.331	1.873	30	1	CDEF	
Oc1ncnc2[nH]c(C=NOCc3ccccc3)nc12	587189253	AMNIBMNYWWWOQL-UHFFFAOYSA-N	269.264	1.609	30	1	CDEF	
C=C(CN(C)C)c1nc2nc(Br)c[nH]c-2n1	587191733	YKRVIPXWPKGBPX-UHFFFAOYSA-N	282.145	1.642	30	1	CDEF	
N#Cc1nc2nc(C3CCC(N)CC3)[nH]c2nc1C#N	587256308	FIACHYGOOKIEMT-UHFFFAOYSA-N	267.296	1.081	30	1	CDEF	
O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)CCS	5139037	SBTLGJFPUKNYNC-NSHDSACASA-N	265.334	1.344	30	1	CDEF	
COC(=O)/C(=C/c1cc(O)nnc1-c1ccccc1)C(C)=O	13442553	PJBKLZCOCQLNFQ-MDWZMJQESA-N	298.298	1.995	30	1	CDEF	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)[C@H](C)N1C	13584721	XDFYRRGTGGLWGP-NHYWBVRUSA-N	273.332	1.905	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)[C@@H]2[C@@](C)(O)CC[C@H]1O	15057757	LVABKRFKENTQBT-SONOJGRGSA-N	266.337	1.406	30	1	CDEF	endogenous,in-man
CC1=C[C@]2(CC1=O)[C@H](C)[C@H](O)C[C@H](C(C)(C)O)[C@H]2O	2356326413	WTTNXIZAGOHTSS-QEECANNPSA-N	268.353	1.041	30	1	CDEF	
C=C1[C@H](O)[C@@H](O)CC(C)(C)[C@@]12CC=C(CO)CC2	2356335940	HLOIDCWKBJKBMD-KCQAQPDRSA-N	252.354	1.783	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)CC(C)(C)C	2356300885	UXROYUNYUZXNJA-RDBSUJKOSA-N	262.397	1.882	30	1	CDEF	
[N-]=[N+]=Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F	34031196	RWFNWWAXGHHLIS-JFWOZONXSA-N	279.235	1.386	30	1	CDEF	
C=C1CC[C@@H]2[C@@H](/C=C(/C)[C@@H](O)C[C@H]1O)OC(=O)[C@H]2C	238783331	LLPYDSMSNNUQCD-OLECEOLFSA-N	266.337	1.572	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H]4O[C@@H]4[C@H](O)[C@]3(C)C[C@@H]12	263614878	XPNBRTWIMIGGMT-SGLMFEQQSA-N	264.321	1.279	30	1	CDEF	in-vitro
N#Cc1ccc2nc(CNC(=O)c3cscn3)[nH]c2c1	587028159	LMJBAAVGTKYGFT-UHFFFAOYSA-N	283.316	1.821	30	1	CDEF	
CC1=CC(=O)[C@]2(CO1)NCCc1cc(C)c(F)cc12	962294617	BYFPGHTZCZYBAC-OAHLLOKOSA-N	261.296	1.978	30	1	CDEF	
CN1CCN(c2cc(-c3cccc(C#N)c3)nc(N)n2)CC1	13979758	ZRSUWQHOTHZOIU-UHFFFAOYSA-N	294.362	1.349	30	1	CDEF	
COc1ccc(/C(CCC(=O)O)=N/NC(N)=S)cc1	1857632159	APWBGQBRSZQWNH-GXDHUFHOSA-N	281.337	1.097	30	1	CDEF	
C[C@@H]1CC[C@]23[C@@H]1CC[C@]2(C)[C@H](O)[C@]1(C(=O)O)O[C@]13C	2356388963	AJRFRMJHSPMFIE-HSXNVRJLSA-N	266.337	1.806	30	1	CDEF	
Cc1ccc([C@@H]2C[C@@H]2NC2=C(C(=O)O)C(=O)CO2)cc1	29555573	YDZUZPGLPPLOKE-QWRGUYRKSA-N	273.288	1.336	30	1	CDEF	
COc1c(CC(C)=O)cc(O)c2c1OCC=CC2=O	238789108	RTXBONWJFRHTGE-UHFFFAOYSA-N	262.261	1.664	30	1	CDEF	
O=C[C@H]1Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587603191	NOPMLZQQORRBIR-CHWSQXEVSA-N	270.240	1.921	30	1	CDEF	
C#CCN(C)Cc1cn(CCc2ccccc2)nn1	1857617098	ZKZNVLIEIWRHAV-UHFFFAOYSA-N	254.337	1.586	30	1	CDEF	
C#CC[N@+]12CCc3cc(OC)c(OC)cc3[C@@H]1[C@H](CO)C2	1857536860	KEAWLKGAXIJRQB-DOPJRALCSA-N	288.367	1.373	30	1	CDEF	
CCN(CC)C1=CC(=O)C(=O)C=C1N(CC)CC	29479416	OWVZVJTVGBPQAP-UHFFFAOYSA-N	250.342	1.590	30	1	CDEF	
CO/N=C(/N)Nc1nnc(-c2ccccc2C)s1	28012896	ZZBRIKMPWWSTEH-UHFFFAOYSA-N	263.326	1.802	30	1	CDEF	
C(#CCOc1ccon1)CO/N=C1\CN2CCC1CC2	28872605	FCMHKJQZHATPFE-FYWRMAATSA-N	275.308	1.155	30	1	CDEF	
C=C[C@@H]1CC[C@]2(O)[C@](C=C)(C1)C[C@]1(O)C[C@@H](O)CC[C@@]12O	2356456991	YZVWXMHQIMVSCM-IZKTWJBDSA-N	294.391	1.287	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]13O[C@@H]1C[C@H](O)[C@]23C	2356658479	TZWAFSAXUHHSKV-YKXLMVSTSA-N	266.337	1.503	30	1	CDEF	
C=C(CO)[C@H]1Oc2ccc(C(C)=O)cc2[C@@H]1OC(C)=O	2356682569	NPCSMXBJIGINBR-CABCVRRESA-N	276.288	1.803	30	1	CDEF	
COC(=O)c1c2c(n(C)c1C(C)C)C(=O)C=C(OC)C2=O	26395717	YRJAHHVGRRHIDA-UHFFFAOYSA-N	291.303	1.844	30	1	CDEF	
CC#CC#C/C=C1\O[C@@]2(CC[C@H](OC(C)=O)CO2)[C@@H]2O[C@H]12	216601867	ZDCLDOZKWHHBMR-BQYAUYBPSA-N	288.299	1.133	30	1	CDEF	
C#CCOC[C@@H]1Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587442345	KHQOGKRKCYBXSX-AAEUAGOBSA-N	258.273	1.461	30	1	CDEF	
[N-]=[N+]=Nc1cc(CN2CCN=C2N)cnc1Cl	13474372	TWFAKCJNRURPCK-UHFFFAOYSA-N	251.681	1.807	30	1	CDEF	
CC(=O)C1=C(C)Cn2c(=O)c3ccccc3c(=O)n2C1	1631677	ZVEHEEBCCDLJIV-UHFFFAOYSA-N	270.288	1.082	30	1	CDEF	
COC(=O)C1=CC[C@@H]2[C@H](C[C@]3(C)O[C@@H]3CC1)OC(=O)[C@@H]2C	2356384135	LHKOMUOZSOOUEK-IXHMRHTESA-N	294.347	1.995	30	1	CDEF	
CN(C)c1c(/C=C/C(=O)c2ccccc2)cnn(C)c1=O	28568893	IKCNFZJTRSJIQJ-MDZDMXLPSA-N	283.331	1.742	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](CO)CCC=C(C(=O)OC)CC[C@@H]12	2356450486	WMFALZHZUSDAPF-FPMFFAJLSA-N	294.347	1.756	30	1	CDEF	
C=C[C@@H]1CC(C)(C)[C@@H](O)C1=C(CO)[C@@H]1COC(=O)C1	2356473454	GJTQTWXAJMBHSP-BFVZDQMLSA-N	266.337	1.431	30	1	CDEF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2CC[C@]2(C)O[C@@H]2C[C@@H]1O	2356598427	PNXAVRUABLDLOM-IJPHXGJKSA-N	266.337	1.813	30	1	CDEF	
COC1=C(C(C)C)C(=O)C=C(CN2CCCC2=O)C1=O	473088408	NTRDMDAVYDHEGH-UHFFFAOYSA-N	277.320	1.244	30	1	CDEF	
CN(C)S(=O)(=O)c1cc(NCC#N)ccc1Cl	1857552383	OCEZVHNNOMRPED-UHFFFAOYSA-N	273.745	1.526	30	1	CDEF	
COc1cccc2c1C(=O)C1=C(C2=O)[C@H](O)CC(C)(C)O1	5541592	KHFQDZMHUKNPEI-SECBINFHSA-N	288.299	1.888	30	1	CDEF	
N#C[C@H]1[C@H](O)[C@@H](O)c2ccccc2N1C(=O)c1ccccc1	12726452	MLECIHPSKWCZFV-JYJNAYRXSA-N	294.310	1.633	30	3	CDEF	
Cc1nc(C#Cc2cncc(C#CCO)c2)cs1	13680958	BJHXXZFLVMWWEJ-UHFFFAOYSA-N	254.314	1.590	30	1	CDEF	
C[C@@H]1CC(NC(=O)/C(C#N)=N/OCc2ccccc2)=NO1	103198549	AIYYDUFQXSKUAM-IDWSFWJTSA-N	286.291	1.321	30	1	CDEF	
CCCC[C@@H]([C@@H](O)C(=O)NO)[S@@](=O)c1ccccc1	26391919	AEGBDHPHKYWPSA-AVCJSFLBSA-N	285.365	1.219	30	1	CDEF	
C=C1CC[C@@]2(O)C[C@H]1[C@]2(C)[C@@H](O)C=CC(C)(C)O	2356805740	ZWKHMGLKAAWIBE-AYRXBEOTSA-N	252.354	1.782	30	1	CDEF	
CC(C)=CC[C@]1(O)C(=O)C(C(=O)CC(C)C)=C(O)[C@H]1O	32215659	QSHUUGSBRMSXKV-CABCVRRESA-N	282.336	1.445	30	1	CDEF	endogenous,in-man
C#CCN(Cc1ccc(OC)cc1)S(=O)(=O)C=C	36382883	LDBYRJIDJKLQIE-UHFFFAOYSA-N	265.334	1.604	30	1	CDEF	
COC(=O)C#C[C@@H](CC(C)C)O/C=C/C(=O)OC	49126048	SAVHZGQUYXDZFV-AEZGRPFRSA-N	254.282	1.281	30	1	CDEF	
Cc1ccc(C)c(-c2nc(C(=O)N=C(N)N)c(C)[nH]2)c1	40861568	XDNJMKGCLUDNET-UHFFFAOYSA-N	271.324	1.416	30	1	CDEF	
N#Cc1ccc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)cc1	2019082	VYLIHXCXXMSMOH-CAOOACKPSA-N	294.270	1.704	30	1	CDEF	
N#C[C@@H]1Sc2nnc(-c3ccccc3F)n2NC1=N	1857584309	OZWYUVHSEORTPY-QMMMGPOBSA-N	274.284	1.603	30	1	CDEF	
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@H]4[C@@H](C2)N(C)CC[C@@]341	13551127	XYYVYLMBEZUESM-VVDPLQPHSA-N	297.354	1.709	30	1	CDEF	in-vitro
C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)C(C)=O)=CC[C@@H]12	2356331578	KQQJHYGPRJWZEY-KWZQHJIPSA-N	250.294	1.390	30	1	CDEF	
C=CCc1ccccc1OC[C@@H](O)CNCC(C)(C)N	26016696	GNGQZDRADSQHLF-AWEZNQCLSA-N	278.396	1.482	30	1	CDEF	
CC(C)=CC=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]23O[C@@H]3[C@@H]1O	2356692638	FWSQMPDAXKALDF-JAAXMTQOSA-N	280.364	1.710	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1C(=O)C=C(C)[C@H]21	85890230	HARKXFOTIYQCLZ-OHJULZJPSA-N	262.305	1.390	30	1	CDEF	
Cc1coc2c1C(=O)C1=C(O[C@H](O)[C@H]1C(C)C)C2=O	238776858	AHBLUOKQSKFHHR-WJWGPLDTSA-N	262.261	1.842	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C(=O)OC)CC[C@@H]12	238742738	LWGFILXHAOZSBK-IUBOLDSQSA-N	292.331	1.676	30	1	CDEF	
CC1(C)C(=O)CC[C@]1(C)C1=CC(=O)[C@@](C)(O)CC1=O	238767200	NQMWMLKBLQXTIN-CABCVRRESA-N	264.321	1.601	30	1	CDEF	
NC(=S)N/N=C1\CCCC[C@@H]1[C@@H](O)c1ccncc1	2178320214	PSYQRMNLLWXMLP-RNKWPQMWSA-N	278.381	1.494	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnc2c(=N)nc[nH]n12	587912847	ZKSCZAXHEGAGPE-UHFFFAOYSA-N	299.721	1.599	30	1	CDEF	
N#Cc1c(-c2cccc(C(F)(F)F)c2)no[n+]1[O-]	13831322	ABAGJANSRPEZOZ-UHFFFAOYSA-N	255.155	1.865	30	1	CDEF	
CC1=C[C@H]2O[C@H]3C[C@@H](O)[C@](C)([C@@]34CO4)[C@@]2(CO)CC1	14692745	ZSRVBNXAPSQDFY-PEZGRIKUSA-N	266.337	1.013	30	1	CDEF	
COC(=O)C[C@H]1c2ccc(Cl)cc2NC(=O)[C@H]1[N+](=O)[O-]	3931996	NZALXXLPJVVTDD-KWQFWETISA-N	298.682	1.584	30	1	CDEF	
CC1=C[C@H](O)C[C@]2(C)O[C@H]2[C@H](O)C(C)(C)C=CC1=O	2356446060	WNPDAXBIZXDZEZ-NHULGOKLSA-N	266.337	1.367	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)C(=O)C[C@@H]3O[C@@]3(C)[C@@H]21	2356514225	AWOKZHPIYYRPJI-PYYLNFEISA-N	264.321	1.711	30	1	CDEF	
CC=C(Cl)[C@]12O[C@]1(Cl)[C@H](O)C=C(OC)[C@H]2O	2356530403	CLAFUBPFUBWURK-ZYUZMQFOSA-N	267.108	1.099	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CC=C[C@@H](C)[C@@H](O)C[C@H]12	2356553460	AEHSJDJDLXZRFR-ZCBWMVENSA-N	264.321	1.589	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(C(=O)C[C@@H](C)O)=CC[C@H]12	2356774711	CZMFDZNSEYDGKS-LIMOIJHXSA-N	264.321	1.781	30	1	CDEF	
Oc1ccc(/C=N/n2c(O)nnc2C2CC2)cc1O	473131803	PFHCFJAFUQSORH-AWNIVKPZSA-N	260.253	1.155	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1ccn(CCN)n1	587913398	SKRNMQIRIJMBTB-UHFFFAOYSA-N	275.739	1.904	30	1	CDEF	
COc1ccccc1S(=O)(=O)c1cccc(N)c1C#N	5929239	LMXGSICOOVWHTI-UHFFFAOYSA-N	288.328	1.982	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)CC/C(C)=C/[C@H](O)[C@@H]12	13323550	YMNZWKHEJQGPIA-QTXAFKBZSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
C=C1[C@@H](O)CC[C@@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@H]12	15057380	VITHJONQLOCSGP-UEEZHKSASA-N	264.321	1.676	30	1	CDEF	
C[C@H]1CN1C1=CC(=O)c2c(cc3n2C[C@@H]2C[C@@H]32)C1=O	169315806	DVFNHCFGOPBJTK-SHBQPFTJSA-N	254.289	1.572	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@@]1(O)C=CC(=O)[C@@]21C	169329412	LLQCRTZROWMVOL-DDRGDPGHSA-N	262.305	1.390	30	1	CDEF	
CCCCC(=O)N1CCN([C@H](C#N)c2cccnc2)CC1	13728983	QRZWCXHAYDPIRQ-OAHLLOKOSA-N	286.379	1.981	30	1	CDEF	
C=C1C[C@@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O)C[C@@H]12	29133927	LWHRXFOPIDTJSG-UZKPFSPTSA-N	266.337	1.118	30	1	CDEF	
CC(C)Cc1nnnn1CC#CI	27637948	ABCGEZPJCVOOAO-UHFFFAOYSA-N	290.108	1.268	30	1	CDEF	
C[C@@H](CS)C(=O)N(CC(=O)O)Cc1cccs1	27728353	GZXSWHMFELYUNP-QMMMGPOBSA-N	273.379	1.727	30	1	CDEF	
Cc1cn2c(/C=N/N=C(N)N)c(-c3cccnc3)nc2s1	28604433	LBQOSLKXVCGVRN-UBKPWBPPSA-N	299.363	1.374	30	1	CDEF	
C=CCOc1ccc(Cc2cnc(N)nc2N)cc1	29566314	RGQNCLHDKJDUKL-UHFFFAOYSA-N	256.309	1.797	30	1	CDEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccccc1	2356837767	LMSPGVOIVMJFKE-BPUTZDHNSA-N	268.360	1.760	30	1	CDEF	
O=C(CCCCCONC(=O)Nc1ccc(F)cc1)NO	95595857	VCSVLHLRETUNCH-UHFFFAOYSA-N	299.302	1.945	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@]1(O)C=C[C@](C)(O)[C@H]21	238784028	OOFQAUVGYPFQPZ-ZCRGAIPPSA-N	262.305	1.102	30	1	CDEF	
COC(=O)[C@]1(C)C[C@@H]2C[C@]3(O)C(=O)C(O)=C(C)[C@@]3(C)[C@@H]2C1	2356526567	BZEAXBLCXACAHJ-KIPRRQJLSA-N	294.347	1.748	30	1	CDEF	
O=C(N[C@@H](CS)Cc1ccccc1)[C@@H]1CCCN1	27710299	PAGJSGOYHXFYOV-OLZOCXBDSA-N	264.394	1.396	30	1	CDEF	
CO[C@]12C[C@]34O[C@@H]3CC[C@H](C)[C@]4(C)C[C@]1(O)[C@@H](C)C(=O)O2	2356598585	UXUCUQOVRVKTIE-KJMSFOKCSA-N	296.363	1.621	30	1	CDEF	
CC1=C[C@@H]2O[C@H]3CC(=O)[C@@](C)([C@]2(C)C[C@H]1O)[C@@]31CO1	2356720428	ZYAWULQJNUIZDC-OJVJDFQCSA-N	264.321	1.219	30	1	CDEF	
C=C(Br)COc1noc2c1CNCC2	25966795	RIKKDXXIIAHBAP-UHFFFAOYSA-N	259.103	1.608	30	1	CDEF	
C=C1[C@@H](O)C[C@H]2[C@H](O)[C@]3(C)CCC(C)(C)[C@@H]3[C@@]12O	197451454	MSSZYRMGVCIJLX-KPRRGPHJSA-N	252.354	1.472	30	1	CDEF	
C=C1CC[C@@H]2[C@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@]2(O)CO	238761922	PBXKFMXJVNEHCU-WBSYEDSCSA-N	266.337	1.264	30	1	CDEF	
CCc1nn(CCO)nc1Cc1cccc(C#N)c1	653885945	FSSFGRWFGWHBOS-UHFFFAOYSA-N	256.309	1.295	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnc(=N)[nH]c1	587908068	KTNYZMIHNSSINQ-UHFFFAOYSA-N	259.696	1.951	30	1	CDEF	
N/N=C1\c2ccccc2[C@H]2/C(=N\N)c3ccccc3[C@@H]12	5813208	RXYVGJAAYBZNML-SHRCBQCRSA-N	262.316	1.907	30	1	CDEF	
N=C(CS)NCC12CCC(C(=O)O)(CC1)CC2	169332347	DGEPLHGKROWZFV-UHFFFAOYSA-N	256.371	1.908	30	1	CDEF	
CC1=C[C@@]2(CC1=O)[C@@H](O)[C@H](C(C)(C)O)[C@@H](O)C[C@H]2C	2356420654	JGRNJWRFSAWSSR-OLNSGIQNSA-N	268.353	1.041	30	1	CDEF	
CN1CCN(c2cc(-c3ccco3)oc(=O)c2C#N)CC1	28703359	MVOFFWJMSDQJRT-UHFFFAOYSA-N	285.303	1.523	30	1	CDEF	
C=C1CC[C@@H]2[C@@H]1CC1=C(C)C(=O)O[C@]1(O)[C@@H]1O[C@]21C	2356513004	NRGAJUGIHPEOKU-ZXMBVREDSA-N	262.305	1.692	30	1	CDEF	
C[C@@H]1C[C@H](O)[C@@H]2[C@@H]3C1=C[C@@H](O)[C@]3(C=O)CC2(C)C	2356745632	MVFWHTSNLGAMTI-OIXPPJOQSA-N	250.338	1.536	30	1	CDEF	
N#Cc1c(O)nc(N)nc1-c1ccccc1[N+](=O)[O-]	42988808	BNTYCCXYIUAXNO-UHFFFAOYSA-N	257.209	1.211	30	1	CDEF	
C/C(C(=O)O)=C1/C(=O)C[C@@]23O[C@@H]2CC[C@H](C)[C@@]3(C)[C@H]1O	238735165	YLSDOVQJJLALFS-LWEHNXNRSA-N	280.320	1.295	30	1	CDEF	
CC1=CC(=O)[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	238762722	RLRNZLILBMQDPN-MPNFYUBDSA-N	264.321	1.470	30	1	CDEF	
N#Cc1cc(-c2nc3c(N)ccnc3[nH]2)ccc1O	587188971	VZPHRIWXTAIJNI-UHFFFAOYSA-N	251.249	1.784	30	1	CDEF	
Cc1ncc([N+](=O)[O-])n1Cc1nc2cccc(C#N)c2[nH]1	587273100	DMDCNLOPMPHVCJ-UHFFFAOYSA-N	282.263	1.896	30	1	CDEF	
Cc1cccc(O)c1C1=CC2=CC(=O)[C@](C)(O)C(=O)C2=CO1	1857762277	GEMGVIRCECKHHU-KRWDZBQOSA-N	298.294	1.785	30	1	CDEF	
C=C1C(=O)C[C@@H]2[C@@H]1CC(=O)C(C)=CCC[C@@](C)(O)[C@H]2O	254194027	WMEUFJZUIJWGOO-AVRGHOLYSA-N	278.348	1.559	30	1	CDEF	
CC(=O)OC[C@H]1O[C@@H](C#CC(C)(C)C)C=C[C@@H]1OC(C)=O	7991929	OVHXIQPFJRNNRC-QLFBSQMISA-N	294.347	1.854	30	1	CDEF	
CC(C)(C)C1=NN(C(=O)CCS)[C@H](C(=O)O)S1	27517925	MYTWIJYCSLEVLI-ZETCQYMHSA-N	276.383	1.652	30	1	CDEF	
COc1ccc2ccc(=O)oc2c1[C@@H]1O[C@H](O)[C@]2(C)O[C@@H]12	104362158	VUIRVFUCVWAGFV-ZQDZILKHSA-N	290.271	1.349	30	1	CDEF	endogenous,in-man
C=CCOc1cccc([C@]2(O)NC(=O)c3cnccc32)c1	64264697	BCDKKPMBBFVXGM-MRXNPFEDSA-N	282.299	1.583	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@](C)(O)C([C@H](C)CCCO)=C[C@@H]12	2356444518	YIVYUJIDBUSQBF-DLXBUUHESA-N	266.337	1.574	30	1	CDEF	
CO/N=C/c1c(N)ncnc1Nc1ccc2[nH]ncc2c1	29044779	NTGHOCDQFNLSLU-NGYBGAFCSA-N	283.295	1.659	30	1	CDEF	
CC1=C2C[C@@H]3[C@](C)(C=C[C@H](O)[C@@]34CO4)C[C@H]2OC1=O	2356609845	AISWISKDODQMAG-GGUBGCTKSA-N	262.305	1.344	30	1	CDEF	
CC(C)CCCC(=O)NC1=CC(=O)[C@@H]2CCCN12	2356715202	FVSNLPIDBSKTGH-NSHDSACASA-N	250.342	1.817	30	1	CDEF	
CCCC[C@H](OC)[C@@]1(O)C(C)=C(C)C(=O)[C@H]1CC(=O)O	2356794112	KXYXPXAOQHIJFC-TYNCELHUSA-N	284.352	1.933	30	1	CDEF	
C=CC[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)NCCC	36389118	YGCXUOYWJHSAQY-CQSZACIVSA-N	285.347	1.759	30	3	CDEF	
O=[N+]([O-])/N=C1\SCCN1Cc1ccc(Cl)nc1	34031050	HJGRRIFNOOYFTC-XFXZXTDPSA-N	272.717	1.832	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@H]3CC/C(C(=O)OC)=C\C[C@H]12	40422479	JXOSBNBCTRYGNH-JHMSBIDHSA-N	292.331	1.915	30	1	CDEF	
COC(=O)CCc1cncn1Cc1ccc(C#N)cc1	45337707	JXQFVDJVIUDSGF-UHFFFAOYSA-N	269.304	1.909	30	1	CDEF	
O=C(/C=C/c1ccc(N2CCOCC2)cc1Cl)NO	84671519	UMKSNUNTLTZLMW-DUXPYHPUSA-N	282.727	1.695	30	1	CDEF	
COC1=CC(=O)[C@@H]2C(O)=C(C)C3=C(O[C@H](C)C3)[C@H]2C1=O	195246091	ODCNUGGVWGNXAV-LKXWSVAYSA-N	276.288	1.809	30	1	CDEF	
N#Cc1c(N)c2cnc(Cc3ccccc3)nc2[nH]c1=N	473154912	MONBSZFSDXLASR-UHFFFAOYSA-N	276.303	1.482	30	1	CDEF	
N#Cc1cc(Cl)c2[nH]c([C@H](N)C3COC3)nc2c1	587255922	VCIZOTCSDGBKOE-SNVBAGLBSA-N	262.700	1.734	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1[nH]c(=N)[nH]c2ncnc1-2	587910701	ONMZGDSGJVCUJJ-UHFFFAOYSA-N	299.721	1.779	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)CC(=O)[C@@H](C)[C@@H]21	1642676414	CDBASCXKUBOQGK-YJDAZUFKSA-N	264.321	1.470	30	1	CDEF	
C=CCNC[C@@]1(O)CCCN(CC(C)(C)C)C1=O	12386828	KSSVRLPPQHHRSG-AWEZNQCLSA-N	254.374	1.162	30	1	CDEF	
N/C(=N\O)c1ccc(OCCCc2c[nH]cn2)cc1	13813102	DTFMFKVSKPPSGV-UHFFFAOYSA-N	260.297	1.516	30	1	CDEF	
N#CC[C@@H](c1ccccc1)c1c[nH]c2c(=O)[nH]c(N)nc12	13901197	XOEJFHLULPTTDD-JTQLQIEISA-N	279.303	1.879	30	1	CDEF	
CC1=C2[C@H]3OC(=O)[C@](C)(O)[C@@H]3CC[C@@]2(C)C=CC1=O	14498013	GYBXUSIMYWFSFV-WNPSNZDDSA-N	262.305	1.535	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)Nc1ccccc1O2	103241379	PRAQBSYRNAHEAI-UHFFFAOYSA-N	268.276	1.950	30	1	CDEF	
CC(=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	26579136	QFZMWCMMDSCJDS-STQMWFEESA-N	260.293	1.267	30	1	CDEF	
C=C1C(=O)C[C@@H]([C@@](C)(O)CCC=C(C)C)[C@H](O)[C@H]1O	29038833	CBBNBHQRNCDHQF-UNQGMJICSA-N	268.353	1.351	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC3=C[C@@H](OC3=O)[C@@H]12	2356454852	ZJYZCTMFZPNBLL-JLVLSPDISA-N	278.304	1.357	30	1	CDEF	
CO[C@]12C=C[C@@H](CC1)C(C)(C)[C@@H]2OS(C)(=O)=O	195515115	KCSBUXDDPJMVRA-JBLDHEPKSA-N	260.355	1.722	30	1	CDEF	
C=CCCCCC[C@H]1O[C@@H]1[C@H](O)C#CC#C[C@@H](O)C=C	238759260	NKGWFRVETAKVNX-YLFCFFPRSA-N	274.360	1.805	30	1	CDEF	
C=CCNc1ncnc2c1cnn2-c1cccc(CO)c1	621485810	MISXKZUNAIEARF-UHFFFAOYSA-N	281.319	1.906	30	1	CDEF	
COc1ccc(Cl)cc1C#CC1=CC(=O)NC1=O	587912369	MWXDEZIIEJCYRR-UHFFFAOYSA-N	261.664	1.283	30	1	CDEF	
Cc1c(CCO)c(O)n2c(nc3ccccc32)c1C#N	18144146	HAVJVVLBXQTNPU-UHFFFAOYSA-N	267.288	1.908	30	1	CDEF	
C=CCCCC[C@H](O)[C@@H]1O[C@@H]1[C@@H](O)C#CC#CC#CC	2356407659	HMFCXRLNWPJANM-LUKYLMHMSA-N	272.344	1.252	30	1	CDEF	
NC(N)=NC(=O)c1ccc2c(c1)[C@H](N)c1ccccc1-2	59817342	OBWQHLRQOGPTEN-CYBMUJFWSA-N	266.304	1.129	30	1	CDEF	
CC(C)N1CCN(Cc2ccc(Cl)nc2)/C1=N/[N+](=O)[O-]	103208469	BWBNJLATISFRRW-QINSGFPZSA-N	297.746	1.809	30	1	CDEF	
Cc1c(CO)c2c(n1C)C(=O)C=C(N1[C@@H](C)[C@H]1C)C2=O	26392819	CTISNRIYDMUTOR-PBFLXZGTSA-N	274.320	1.181	30	1	CDEF	
CS(=O)(=O)c1ccc(C#Cc2ccccn2)cc1	29123819	NRQIPDCRWJKDSJ-UHFFFAOYSA-N	257.314	1.885	30	1	CDEF	
C#C[C@H](N)[C@@H]1C[C@@]1(C(=O)N(CC)CC)c1ccccc1	36271061	KVSRHZKOXHLCCI-YQQAZPJKSA-N	270.376	1.773	30	1	CDEF	
N#CCNC(=O)[C@@H](CCCCF)NC(=O)c1ccccc1	82064677	ZMMSEFVSAOGLHS-CYBMUJFWSA-N	291.326	1.565	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@](C)(O)C3=CC[C@@](C)(O)[C@H]3C[C@@H]12	238759601	SKXYOUKPVUIPFP-CPSKLWFRSA-N	264.321	1.326	30	1	CDEF	
Cn1c(CC(=O)NO)ccc1C(=O)Cc1ccccc1	13559545	WPLGTJJGXHANAW-UHFFFAOYSA-N	272.304	1.498	30	1	CDEF	
COc1cc(O)c2c(=O)oc(C[C@H]3O[C@@H]3C(C)=O)cc2c1	2356334552	JKHQGQJTVDBEGA-TZMCWYRMSA-N	290.271	1.406	30	1	CDEF	
COC(=O)/C=C\C(=O)/C=C/COC(=O)c1ccccc1	105492501	ZBHZEVCQGXSQQQ-JVXHAKPFSA-N	274.272	1.698	30	1	CDEF	
C/C(N[C@@H]1CSC[C@H]1O)=C1/C(=O)C[C@H]2[C@@H]1C2(C)C	100150974	PQVBWGZQKVVXDJ-DJTWFOHCSA-N	267.394	1.571	30	1	CDEF	
C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)C)cc21	27621056	HLSVSCQFGAPXKJ-CQSZACIVSA-N	258.321	1.957	30	1	CDEF	
CCCc1cc(C2=N[C@@H](C(=O)NO)CO2)ccc1OC	26851918	UXMZOIGLOZBKNV-LLVKDONJSA-N	278.308	1.299	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H](O)[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@]12C	238732021	IATJAVIBJHGXSL-IQBNQATKSA-N	276.332	1.781	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)CCC(=O)[C@]3(C)C[C@H]12	257456981	JPWMRQZYTCWJHW-VOARXTGESA-N	264.321	1.614	30	1	CDEF	
C[C@H]1Oc2ccc(C#N)cc2C=C1C(=O)NC1CCNCC1	299841344	ZIHYYBGIQVZKRM-LLVKDONJSA-N	297.358	1.591	30	1	CDEF	
C=CCN1C(=O)S[C@H](Cc2nc3cccnc3[nH]2)C1=O	587038214	FAODXUSMMGOPFX-SECBINFHSA-N	288.332	1.750	30	1	CDEF	
C(#Cc1nc2ccc(-n3cnnn3)cc2[nH]1)c1ccccc1	587953322	HVWHNBUXAOXXCP-UHFFFAOYSA-N	286.298	1.938	30	1	CDEF	
C#CCCOC1=C(Cl)C(=O)c2cccnc2C1=O	1772638173	FORUGYDIRVDIMV-UHFFFAOYSA-N	261.664	1.951	30	1	CDEF	
CNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@@H]1O	17189301	WPSYMGHWDCYYQT-FKBAMKHJSA-N	277.364	1.601	30	1	CDEF	
Cc1nnc([S@@](=O)CC(=O)c2ccc(C#N)cc2)s1	169327179	WVXOPFRYNQHSAA-IBGZPJMESA-N	291.357	1.709	30	1	CDEF	
N#CCCN1CCC[C@]12CCN(c1ncnc3[nH]ccc13)C2	169698995	YUVAVYDWVOPQLT-MRXNPFEDSA-N	296.378	1.916	30	1	CDEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccc(O)cc2)C1	1857577762	SQXXKYJSWYJXPC-BVTUPMQUSA-N	292.335	1.539	30	1	CDEF	
C=C1C(=O)CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@H]1O	2356493445	TWDWHZLPWNJPES-MWQHPAIMSA-N	264.321	1.781	30	1	CDEF	
CC1=CC(=O)[C@](C)(O)C(=O)C1=NCc1ccccc1C=O	2356457186	GQWJDJPTGWBDPU-INIZCTEOSA-N	285.299	1.289	30	1	CDEF	
CCOC(=O)C(=O)Nc1cccc(N(CC)CC)c1C#N	27848717	LRTSQHVLLOFHTF-UHFFFAOYSA-N	289.335	1.906	30	1	CDEF	
CCOC(=O)C(=O)Nc1cccc(N(C)CC)c1C#N	27859058	ZDTAESOWRFBNFC-UHFFFAOYSA-N	275.308	1.516	30	1	CDEF	
O=C(CCC(=O)Nc1ccccc1)NCCS	28522941	DQJPTXLXOUGDMC-UHFFFAOYSA-N	252.339	1.451	30	1	CDEF	in-vivo
CO[C@@H]1CCc2c1[nH]c1c2C(=O)C(C)=C(N2CC2)C1=O	27105292	RTWIJJQPNQKKBP-SECBINFHSA-N	272.304	1.617	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3CCC(C)=C[C@H](O)[C@H]12	2356632985	WMVRNUCMFRNMFV-PFFFPCNUSA-N	264.321	1.733	30	1	CDEF	
C=C(C)[C@@H](O)Cc1c(O)cc(OC)c(C=O)c1O	2356670133	AQXQDGIVXNVZJB-JTQLQIEISA-N	252.266	1.398	30	1	CDEF	
C/C=C/C(=O)C1=C(OC)O[C@](C)(/C=C/C=C/[C@@H](C)O)C1=O	44360018	SDJFAZYNJXZUJT-CWDPGWFBSA-N	292.331	1.841	30	1	CDEF	in-vivo
CCCn1c(=O)c(C#N)nn(C2CCCCCC2)c1=O	49020486	KIDWDIIGFJYKRH-UHFFFAOYSA-N	276.340	1.582	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1C[C@@H]1[C@H](CC[C@@]1(C)O)[C@@]1(C)O[C@@H]21	238764375	MLHSIXXJEGVNMU-OYZIVPPTSA-N	264.321	1.423	30	1	CDEF	
N#Cc1c(N)[n+](=O)c2ccc(C(F)(F)F)cc2n1O	377810344	LRSVBVJUMXYFNX-UHFFFAOYSA-N	271.178	1.266	30	1	CDEF	
Cc1cc(C#Cc2nc3c(O)ncnc3[nH]2)ccc1[N+](=O)[O-]	587261664	FZBUVEDYEBBWRP-UHFFFAOYSA-N	295.258	1.675	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)CC[C@H]12	14497902	QPXLDBMZJNDASA-XECBFPEOSA-N	262.305	1.535	30	1	CDEF	endogenous,in-man
CC/C(=C\C(CNC(C)=O)=N\O)[C@@H](C(C)C)[N+](=O)[O-]	27208748	DVTJTSOECLEVGU-ALVDKMOQSA-N	271.317	1.590	30	1	CDEF	
C[C@H]1O[C@@H](CC=O)OC[C@H]1NC(=O)Cc1ccccc1	64491841	FBOCRFBZSKMHBQ-KYOSRNDESA-N	277.320	1.064	30	1	CDEF	
C[C@@H]1CCC2=C3[C@](C)(CC[C@]31O)O[C@@](C)(O)C2=O	139560100	GWRCZEGABJXNOQ-DSMZTOPNSA-N	252.310	1.304	30	1	CDEF	
CC(C)(O)C1=C[C@H]2[C@](C)(O)[C@@H](O)CC[C@]2(C)CC1=O	33802415	XVPBALAUBFPRHA-OSRDXIQISA-N	268.353	1.185	30	1	CDEF	
CO[C@@]12C=C[C@@H](CC1)C(C)(C)[C@@H]2OS(C)(=O)=O	31852844	KCSBUXDDPJMVRA-NHCYSSNCSA-N	260.355	1.722	30	1	CDEF	
Cc1ccc(C)c(-c2nc(C(=O)N=C(N)N)c(C)o2)c1	40421118	RNSYHLGTXQJODN-UHFFFAOYSA-N	272.308	1.680	30	1	CDEF	
CC(C)C[C@H](NC(=O)Nc1cccc(F)c1)C(=O)NO	95591100	YJSFJCPVBVGKKB-NSHDSACASA-N	283.303	1.867	30	1	CDEF	
COC1=CC(=O)c2sc(COC(C)=O)cc2C1=O	96923213	GSYWQWDCSWGBBH-UHFFFAOYSA-N	266.274	1.721	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]34O[C@H]3C[C@@](C)(O)[C@H]4C[C@H]12	238732873	OEGMFAFEWSCTOU-YORWPGAOSA-N	264.321	1.423	30	1	CDEF	
C#CCNC(=O)[C@@H]1Cc2nc3cccc4c3c(c21)CC4	587213165	OYJQGRYFMYQMGA-GFCCVEGCSA-N	262.312	1.723	30	1	CDEF	
N=C(N)N/N=C/C(=O)Nc1cccc(C(F)(F)F)c1	101734574	KFIOATISSOZXAZ-FZSIALSZSA-N	273.218	1.113	30	1	CDEF	
CC=CC#CC#CC=C[C@H](O)CCCC[C@H](O)CC(=O)O	2356452452	QLQYWVPPQFWJEF-HOTGVXAUSA-N	290.359	1.882	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@H](O)C[C@@H]12	2356567065	GFWMTZUEXNGCDX-IHWVXMPCSA-N	264.321	1.733	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C3CC[C@@H]4O[C@@]4(CC[C@H]12)[C@H](O)OC3	2356630805	FFYHZUWNWSTGHZ-GGUBGCTKSA-N	278.304	1.071	30	1	CDEF	
O=S(=O)(/N=C(\O)c1ccncc1)c1ccc(F)cc1	73161706	FZCHAKCBHFTEOS-UHFFFAOYSA-N	280.280	1.914	30	1	CDEF	
C[C@@]1([C@@H](OC(=O)c2cccc3ccccc23)C(N)=O)CO1	222842649	WFELRYQTJNDKES-BBRMVZONSA-N	285.299	1.639	30	1	CDEF	
C=C1CO[C@]2(OC)C=C3C=CC(=O)[C@@H](C)[C@]3(C)C[C@]12O	238781572	HKZPSJMPWWKZDM-IPOQPSJVSA-N	276.332	1.758	30	1	CDEF	
O=C(NO)[C@@H]1COC(c2cc(F)cc(C(F)(F)F)c2)=N1	13474914	MJMYJVBFJHRDQH-QMMMGPOBSA-N	292.188	1.495	30	1	CDEF	
C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C)[C@@H](O)[C@H](O)[C@@H]12	169369333	NNLKMZXSOLUXBB-RTIOAAJHSA-N	264.321	1.492	30	1	CDEF	
CCNC(=O)[C@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@H]1O	105477408	VIVAYDMPIRHVDB-GMFKEAJXSA-N	291.391	1.991	30	1	CDEF	
COc1ccc(O[C@H](C)/C(C)=N/NC(N)=S)cc1	103271159	NMXGMBBAZJBMNZ-MBBDXHFBSA-N	267.354	1.672	30	1	CDEF	
C(#CCN1CCc2ccccc21)COC1=NOCC1	28872765	NOUANYVCDDVPIA-UHFFFAOYSA-N	256.305	1.803	30	1	CDEF	
C=C1CO[C@]2(O)C[C@H](C)[C@@H]3CC(=O)C(C)=C[C@@H]3[C@]12O	2356439542	UTUIPQCWJRFXEG-CPSKLWFRSA-N	264.321	1.184	30	1	CDEF	
CCCCCC=CC1=C(CO)C(=O)[C@@H]2O[C@H]2[C@@H]1O	2356520994	GTZSDAILXWXHGN-XBFCOCLRSA-N	252.310	1.123	30	1	CDEF	
CC=C(Cl)[C@]12O[C@@]1(Cl)C(=O)C=C(OC)[C@@H]2O	2356690938	REDDCMGYPGBKPN-AEJSXWLSSA-N	265.092	1.307	30	1	CDEF	
N#Cc1c(-c2ccc3c(c2)OCO3)[nH]c2nc(N)[nH]c(=O)c12	45260387	LODZVZHIOMSXPI-UHFFFAOYSA-N	295.258	1.101	30	1	CDEF	in-vitro
CC(C)(C)[C@@H](C#N)NC(=O)[C@@H](N)Cc1cccs1	49034302	WLHICHWYBVIUAS-WDEREUQCSA-N	265.382	1.672	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@](C)(CC[C@@]2(O)C(C)C)C[C@@H]1O	238739859	BTXJIKSSLQOYHS-VQJWOFKYSA-N	254.370	1.862	30	1	CDEF	
C=C1C(=O)O[C@H]2C3=C(C)[C@@H](O)C[C@@H](O)[C@@]3(C)CC[C@H]12	13486608	VRHFGDDYTIJYIX-VZLBPVOXSA-N	264.321	1.326	30	1	CDEF	in-man
N#C[C@@H]1CC[C@H](C#N)N1C(=O)CN[C@H]1C[C@@H]2CC[C@H]1C2	13687385	PVPLFBQTPZGUAC-BJJPWKGXSA-N	272.352	1.171	30	1	CDEF	
C/N=C1\C(O)=C(N2C[C@@H]2C)/C(=N\C)C(O)=C1N1C[C@H]1C	169335790	GNTFLCMXHBYUOF-CANNTAICSA-N	276.340	1.089	30	1	CDEF	
O=C(Nc1ccccc1)[C@H]1C(=O)N(O)C(=O)c2ccccc21	103138307	PBNNBNYYIVAWGT-ZDUSSCGKSA-N	296.282	1.781	30	1	CDEF	
O=C(NO)c1cc(O)cc(C(=O)c2ccc(O)cc2)c1	28820453	JXSKJESVTSHURV-UHFFFAOYSA-N	273.244	1.448	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@@H]1CC(=O)[C@@]1(CO)O[C@]12CO	2356461925	ZFWWIQRHKISGLW-QZKOUSHUSA-N	268.353	1.284	30	1	CDEF	
CC#CC#CC#CC=C[C@@H]1OCCC[C@H]1OC(C)=O	2356500561	VMRYKZFDDDKPHZ-JKSUJKDBSA-N	256.301	1.683	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)[C@H](O)C[C@@H]3O)C[C@H]12	2356534180	XCGRJSZSZBYZRC-DYKVYRIISA-N	264.321	1.326	30	1	CDEF	
CC(C)(C)C1=CC(=O)C(N2CCC[C@H]2C(=O)O)=CC1=O	473151889	SDFHQCKOICTKRP-JTQLQIEISA-N	277.320	1.544	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)B(O)OC2)c1cccnc1	1772589674	ITNQRDOFZVRZQQ-GQCTYLIASA-N	265.077	1.195	30	1	CDEF	
O=C(NO)c1ccc(Cn2nnnc2-c2ccccc2)cc1	1857600214	DVAUFTRLDYDKKE-UHFFFAOYSA-N	295.302	1.507	30	1	CDEF	
COC(=O)/N=C1/NC[C@H](c2cc(OC)cc(OC)c2)N1	27657934	HAAZHULWKKXGNT-LLVKDONJSA-N	279.296	1.060	30	1	CDEF	
C=C(C(=O)c1ccc(C(=O)OC)cc1)n1ccccc1=O	29315729	CMSDDLIVPCFSFM-UHFFFAOYSA-N	283.283	1.989	30	1	CDEF	
CCC[C@@H](CS)C(=O)N[C@H](CCSC)C(=O)O	26496233	KHSZWKNOIMXVPJ-DTWKUNHWSA-N	279.427	1.655	30	1	CDEF	
CC(=O)O[C@@H]1C[C@H](O)[C@]23O[C@@H]2CC[C@H](C)[C@@]3(C)[C@@H]1C(C)=O	2356797371	NVOAGXQPCAAZHM-FFDIANRUSA-N	296.363	1.462	30	1	CDEF	
N[C]1NC(=Nc2cccc(C(=O)O)c2)Nc2ccccc21	2356839923	VUPACYSKTQKXDE-UHFFFAOYSA-N	281.295	1.884	30	1	CDEF	
CCOC(=O)C1=C(C)N/C(=C/c2cc(C)n(C)c2C)C1=O	95588541	YCHGNEQMLQYDBA-MDWZMJQESA-N	288.347	1.992	30	1	CDEF	
C=C1C[C@@H]2OC[C@H](COC)[C@H]2[C@H](O)/C=C(\C)CC[C@@H]1O	238773960	PNQDQJRAVDOZML-UQKPMCBTSA-N	282.380	1.672	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)C(=O)CC[C@H](C)[C@]3(O)C[C@H]12	238771592	XVYXUZXPBRVXPO-MNXJYESYSA-N	264.321	1.614	30	1	CDEF	
C=CCc1cccc2nc(C[C@H](O)CC(=O)O)[nH]c12	586886577	BLQJZHZJCUPMSP-JTQLQIEISA-N	260.293	1.670	30	1	CDEF	
N#Cc1cc(O)cc(-c2nc3cc(=N)[nH]cc3[nH]2)c1	587190468	JJEVFDNPPQOABU-UHFFFAOYSA-N	251.249	1.615	30	1	CDEF	
O=C[C@@H](c1ccncc1)[C@H]1NCCc2c(C(=O)O)cccc21	963131824	OPUIIGBFHITTGP-HOTGVXAUSA-N	296.326	1.949	30	1	CDEF	
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)CC1	5767443	NBRKAFIHDFEBCP-OJVARPOJSA-N	266.337	1.013	30	1	CDEF	
O=C(NO)[C@@H]1CCOC(c2cc3cc(F)ccc3[nH]2)=N1	13474956	HLUCSTDQKFOICY-JTQLQIEISA-N	277.255	1.348	30	1	CDEF	
CC(/C=C/c1cnc([N+](=O)[O-])n1C)=N\N1CCC[C@@H](O)C1	169324510	OUGVSGBLLKXVBW-PVSLALABSA-N	293.327	1.174	30	1	CDEF	
C=CCN1C(=O)[C@H]2[C@@H]3C(=O)C[C@@H](c4ccccc43)[C@H]2C1=O	4719416	JWJDDPODSRGNFT-MHEUCROKSA-N	281.311	1.627	30	1	CDEF	
CC1=CC(=O)C2=C(C)[C@H](O)C[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	2356364198	QEMGOWKJIRKKRI-FBRRXKLTSA-N	262.305	1.390	30	1	CDEF	
O=C(O)[C@@H]1Cc2sccc2CN1C(=O)CCS	28260000	RAIQRUJVVMJSAK-QMMMGPOBSA-N	271.363	1.406	30	1	CDEF	
CCC1=C2C[C@]3(C)[C@H](C)[C@H](O)C[C@@H]4O[C@]43C[C@@H]2OC1=O	2356423421	YUAHUHWACOPKKP-WNPCZEPVSA-N	278.348	1.957	30	1	CDEF	
N#Cc1cc[n+](CCC[n+]2cccc(/C=N\O)c2)cc1	28604064	PTIDWASDBYBPJE-ATVHPVEESA-O	268.320	1.032	30	1	CDEF	
CC(=O)O[C@@H]1CC(=O)C(=O)C(C)=CC(C)(C)[C@](C)(O)C1	2356796627	NJNSCSVIBSMPIF-IAQYHMDHSA-N	282.336	1.574	30	1	CDEF	
CCOP(=O)(CCCN(O)C(C)=O)OCC	34556822	PCAHOSKOJWFSMP-UHFFFAOYSA-N	253.235	1.880	30	1	CDEF	
C=C1CC[C@@H](O)[C@]2(C)[C@@H](O)C[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238769013	PAWVFYSWUNKMRS-SKHLOQPUSA-N	266.337	1.262	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC=C(CO)[C@]1(O)CC=C(C)[C@@H]21	13325974	SBDNSRXBOGYUOH-PWNZVWSESA-N	262.305	1.104	30	1	CDEF	
NC(N)=NC(=O)c1ccc(-c2ccccc2[N+](=O)[O-])o1	13642641	KLPHIGVDYLBNDU-UHFFFAOYSA-N	274.236	1.268	30	1	CDEF	in-vivo
COc1ccc(OC)c(-c2ccc(C(=O)N=C(N)N)o2)c1	13642695	ZIEMGPZWWYAHGA-UHFFFAOYSA-N	289.291	1.377	30	1	CDEF	
CCOC(=O)[C@H](CS)NC(=O)/C=C/c1ccccc1	1857646046	NXCGNYGEOHRQJB-BCPZQOPPSA-N	279.361	1.678	30	1	CDEF	
CO[C@]12OC(=O)C(C)=C1C[C@@]1(C)[C@H](C(=O)C=C[C@H]1C)[C@H]2O	2356334128	ABSXDWFODAHSAT-YDGKGJAXSA-N	292.331	1.365	30	1	CDEF	
CON=C1[C@H]2N(CC[C@]23CCCC3(C)C)C[C@H]1O	2356413335	XKFYWOVDSMQALI-MPKXVKKWSA-N	252.358	1.634	30	1	CDEF	
C=CC(CC)(CC)[C@H](N)C(=O)N1[C@H]2C[C@@H]2C[C@@H]1C#N	101365309	FBNJTCGTBDCXNZ-QNWHQSFQSA-N	261.369	1.819	30	1	CDEF	
COc1ccc(-n2cc(/C=N/O)[n+](C)c2SC)cc1	29254444	ULYXAAFOZIBUET-RIYZIHGNSA-O	278.357	1.840	30	1	CDEF	
C[C@H](O)C=CC=CC(=O)CCC=CC(=O)NCC(C)(C)O	2356489369	VCHWCXNWUODMHE-ZDUSSCGKSA-N	295.379	1.272	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@]1(C)[C@@H]2C(=C)CC[C@H]1O	238767680	YLOMXYRHZLBDPS-VUZIRADBSA-N	264.321	1.182	30	1	CDEF	
N#Cc1ccc(OCc2nc3cnnc(O)c3[nH]2)cc1	587189277	AVIFHVNYFNWXFI-UHFFFAOYSA-N	267.248	1.509	30	1	CDEF	
O/N=C1\C=Cc2nn(-c3ccccc3)nc2\C1=N/O	17253996	PKHUNKJDBDSLMT-HDVIWIBHSA-N	255.237	1.303	30	1	CDEF	
CC(=O)N[C@H]1c2cc(C#N)ccc2CC(C)(C)[C@@H]1O	26966644	WQUIRXBWULVJMQ-UONOGXRCSA-N	258.321	1.679	30	1	CDEF	
C[C@H]1CC(NC(=O)/C(C#N)=N/OCc2ccccc2)=NO1	103198551	AIYYDUFQXSKUAM-MFGFFKQHSA-N	286.291	1.321	30	1	CDEF	
C=C(CO)[C@]1(O)C[C@]2(C)C(=C[C@H]1O)CCC[C@H]2C	2356435248	WEJKGVFUEPFCHM-QPKOPYBWSA-N	252.354	1.783	30	1	CDEF	
CC(C)=C1C[C@@H]2[C@H](CC[C@]2(C)O)C(CO)=CC1=O	2356678751	RXDNOEVQPBWPMH-KYOSRNDESA-N	250.338	1.992	30	1	CDEF	
C=C1CC[C@@H]2[C@@H]1[C@H](O)[C@@](O)(C(C)C)CC[C@@]2(C)O	2356731544	QPSWXDQIUBPFIO-QMIVOQANSA-N	254.370	1.862	30	1	CDEF	
NC(=S)N/N=C1\CCSc2ccc([N+](=O)[O-])cc21	84727029	HLQINIDBYFCJAK-XYOKQWHBSA-N	282.350	1.628	30	1	CDEF	
N#C[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(=O)c1cccnc1	95897688	JCKKVKUGKSXOLZ-ARFHVFGLSA-N	293.326	1.574	30	1	CDEF	
C=C(COC(=O)c1ccc(N(C)C)cc1)C(=O)OC	1772629006	VMUDNUFIPVUFMP-UHFFFAOYSA-N	263.293	1.639	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]1(O)C=CC(=O)[C@@]21C	17005426	LLQCRTZROWMVOL-IGAQZXKNSA-N	262.305	1.390	30	3	CDEF	
C[C@@H](CS)C(=O)N(CC(=O)O)[C@H]1C[C@@H]2CC[C@@H]1C2	100682395	USAXCUHSDRCEKI-ZDCRXTMVSA-N	271.382	1.654	30	1	CDEF	
CO[C@]12C[C@]34O[C@@H]3CC[C@H](C)[C@]4(C)C[C@@]1(O)[C@@H](C)C(=O)O2	2356598586	UXUCUQOVRVKTIE-ZPKFDVKASA-N	296.363	1.621	30	1	CDEF	
C[C@@H]1C[C@H](O)[C@@H]2[C@@H]3C1=C[C@H](O)[C@@]3(C=O)CC2(C)C	2356745629	MVFWHTSNLGAMTI-FCBFTMQOSA-N	250.338	1.536	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H]3CO[C@H](O)[C@@](C)(C[C@@H]12)[C@@H]3CC	2356859877	TZHQBINEZIOIBW-QUTRTJBFSA-N	266.337	1.875	30	1	CDEF	
NS(=O)(=O)c1ccc(C#Cc2cccc(O)c2)cc1	72125979	ARBNYMQQEDTZTO-UHFFFAOYSA-N	273.313	1.439	30	1	CDEF	
C[C@@H]1CC[C@]2(O)CC(=O)O[C@@]23CC(C)(C)[C@H]2O[C@]123	139822402	DTNFWWBECYJQMT-YWIKUWRNSA-N	252.310	1.401	30	1	CDEF	
C#C/C=C/C[C@@H]1O[C@H]([C@@H]2C[C@H](O)[C@H](CC)O2)C[C@@H]1O	142979708	SQASSOPEGUZNNA-VPVLPJBGSA-N	266.337	1.013	30	1	CDEF	
C=CCO/N=C(\C)C(=O)NCC1=NO[C@@H](C(C)(C)C)C1	26156839	AOQKZPIYTOIVIQ-HMHNVIDESA-N	281.356	1.872	30	1	CDEF	
CC(C)(C)/N=c1\c(O)c(O)\c1=N/Cc1ccc(C#N)cc1	28227374	WBRIZOLLIFHSTP-BKHHGCLFSA-N	283.331	1.645	30	1	CDEF	
C#C[C@@H]1CCCC[C@H]1OC[n+]1ccn(C)c1/C=N/O	27562666	CJKDQVUWTOUKOS-CHWSQXEVSA-O	262.333	1.287	30	1	CDEF	
CC#CC#CC#CC=C[C@@H]1CCCO[C@H]1OC(C)=O	2356611185	NURYUQXBYDVVSK-CVEARBPZSA-N	256.301	1.889	30	1	CDEF	
C=C(C)[C@@H](O)CCC(C)=C[C@@H](O)CC(=CCO)CO	2356652313	WMKMOCFUIGOIHI-CABCVRRESA-N	270.369	1.312	30	1	CDEF	
C=CCc1cc(OC)c(OCC(=O)O)cc1[N+](=O)[O-]	39001283	SZFIMRRKPKYNBF-UHFFFAOYSA-N	267.237	1.795	30	1	CDEF	
CO/C(O)=N/C1=NC[C@@H](c2ccc(F)cc2)CN1	49925479	RJYBLBCUJJAHPN-UHFFFAOYSA-N	251.261	1.429	30	1	CDEF	
O=C(/C=N/O)NCC1CCN(Cc2ccccc2)CC1	149639886	WXWHFTMZZIIGAU-GZTJUZNOSA-N	275.352	1.475	30	1	CDEF	
O=S(=O)(c1ccc(OC(F)(F)F)cc1)[C@H]1CO1	96923569	DNZWYJMOFIKTGV-QMMMGPOBSA-N	268.212	1.715	30	1	CDEF	
N#Cc1cc(-c2nc3c(O)ncnc3[nH]2)ccc1O	587188061	NHPBZTOCQILBNU-UHFFFAOYSA-N	253.221	1.303	30	1	CDEF	
C[C@@H](O)[C@H](N)c1nc2ccc(C(C)(C)C#N)cc2[nH]1	1857559251	KUEXJRCKDURFOQ-PELKAZGASA-N	258.325	1.745	30	1	CDEF	
Cn1cc(/C=C/C(=O)NO)cc1C(=O)c1ccccc1	13559687	LZMCBCZAIVPXOG-BQYQJAHWSA-N	270.288	1.775	30	1	CDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(F)cc1	103242332	JQLMKWYRGJOXCT-STQMWFEESA-N	261.300	1.210	30	1	CDEF	
CC(C)NC(=O)N1N=C(OS(C)(=O)=O)C[C@@H]1C(C)C	27870541	MRNUCCCEGWBSNU-SECBINFHSA-N	291.373	1.124	30	1	CDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)NCc1ccccc1	35276480	BOQZRPQZGWWCDJ-GFCCVEGCSA-N	264.325	1.471	30	1	CDEF	in-vivo
O=C(CCS(=O)(=O)c1ccc(C(F)(F)F)cc1)NO	28528357	IOWZZRHZILTYFD-UHFFFAOYSA-N	297.254	1.375	30	1	CDEF	
CC(C)[C@@H]1CC[C@@]2(C)[C@H](CO)[C@H]1[C@H](CO)[C@]21CO1	2356445673	JRMKRTNHXOMLAA-JLZCTACVSA-N	254.370	1.675	30	1	CDEF	
Cc1coc2c1C(=O)[C@@H]1O[C@]1(C)CC[C@@H](O)[C@@](C)(O)C2	2356575669	WBDLQMCDPMDZDU-SDJAHQOYSA-N	280.320	1.376	30	1	CDEF	
Cc1ccc2[nH]c3c(c2c1)CCC/C3=N\N=C(N)N	84739295	YGQPIDJURRBKNN-LDADJPATSA-N	255.325	1.790	30	1	CDEF	
CC(=O)n1nc(N)c2c(-c3ccccc3)c(C#N)c(N)nc21	43017137	RUPRILMYPVYLFY-UHFFFAOYSA-N	292.302	1.794	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@](C)(O)[C@@H]3CC[C@](C)(O)[C@@H]3C[C@H]12	238731314	WSMKPZGGGQUUQW-PWDJSDCWSA-N	266.337	1.406	30	1	CDEF	
C=C(NC(C)=O)c1nc2cc(Cl)nc(C#N)c2[nH]1	587203917	QHHIQMHIONFDFT-UHFFFAOYSA-N	261.672	1.590	30	1	CDEF	
Cc1cc([C@@H]2[C@@H](C(=O)N=C(N)N)C2(C)C)ccc1F	13864222	YRLSJNKMVJPCPC-MNOVXSKESA-N	263.316	1.674	30	1	CDEF	
CC1=C2C[C@H]3[C@]4(CC[C@@]3(C)O)O[C@]4(C)C[C@@H]2OC1=O	2356594853	JWHUQGSGJAYGAG-JHOKLZQASA-N	264.321	1.711	30	1	CDEF	
C=C1[C@H](CO)[C@H]2[C@H](C(C)(C)O)CC[C@@]1(C)[C@@H]2CO	2356657994	ANWYATHSGKVXRD-IHWVXMPCSA-N	254.370	1.577	30	1	CDEF	
CCCCCCCC(O)=C1C(=O)[C@H]2C[C@@H](O)CN2C1=O	2356819589	FDANLUXVNFWMSL-GHMZBOCLSA-N	281.352	1.704	30	1	CDEF	
Cn1c([C@@H]2O[C@]2(C)c2ccccc2)cc(=O)n(C)c1=O	29488616	FPAOPBWIOBHKCD-DZGCQCFKSA-N	272.304	1.071	30	1	CDEF	
CN(C[C@@H]1CCCN1c1ncnc2[nH]ccc12)C(=O)CC#N	1911574093	KMENLUUDFPSUNT-NSHDSACASA-N	298.350	1.299	30	1	CDEF	
O=C1CSC(N/N=C/c2cc(F)ccc2O)=N1	45370824	KJZFJLLCNRUWRW-UUILKARUSA-N	253.258	1.084	30	1	CDEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/[C@H]2C[C@H]3C=C[C@H]2C3)C1	1857542308	FFWWPGAEKADGNZ-HIXAWXBKSA-N	292.379	1.998	30	1	CDEF	
C=C(C)C#CC1=C[C@H](O)C[C@@](O)(CC=C(C)C)[C@@H]1O	2356433886	XUCFPGHFHVYLOU-XHSDSOJGSA-N	262.349	1.705	30	1	CDEF	
CC[C@H](C)[C@H](NC[C@@H](N)CS)C(=O)NCCC(C)C	36330463	CXDGHKAWAHNELH-XQQFMLRXSA-N	289.489	1.410	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC1=C3[C@H](C=C(C)[C@@H]32)OC1=O	85826981	VVWPQDISDDNWFA-DJFWLOJKSA-N	258.273	1.676	30	1	CDEF	
CC1=CC[C@]23O[C@](C(C)(C)O)(C[C@]12O)C(=O)C=C3C	84712375	JAFPUBAHPUVGPL-RRFJBIMHSA-N	264.321	1.265	30	1	CDEF	
Cc1n(C)c([N+](=O)[O-])c[n+]1CC(=O)c1ccccc1	95587596	CLEJRMXGHBCLGR-UHFFFAOYSA-N	260.273	1.412	30	1	CDEF	
C=C1C[C@@]2(C[C@@H](O)C[C@](C)(O)[C@H]3CC=C[C@@H]32)OC1=O	238745419	PUTRCODLHXBWBL-YLXLXVFQSA-N	264.321	1.326	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C=C(C)[C@@]1(O)CC=C(C)[C@H]21	257377700	ALNCFDHHBVHAKC-OKWIKPQFSA-N	262.305	1.102	30	1	CDEF	
C[N@+]1(CC#CCN2OCCC2=O)CCc2ccccc2C1	253660015	LWYVWJGROINZMY-IBGZPJMESA-N	285.367	1.357	30	1	CDEF	
COC(=O)CCc1ccc(/C(C)=N/NC(N)=S)cc1	1857635923	IKIASQZYYKDQIY-OQLLNIDSSA-N	279.365	1.349	30	1	CDEF	
COC1=CC(=O)c2c(O)/c(=C/O)c(/C=C(/C)O)cc2=C1	154870708	KCYRNVIJRZGEBN-LHDUEDIYSA-N	274.272	1.114	30	1	CDEF	
N#Cc1cc(N2C[C@@H]3CN[C@@H]3C2)cnc1Br	28866087	WGGWAQPLGFLBAS-WCBMZHEXSA-N	279.141	1.124	30	1	CDEF	
C=C(C)[C@@H]1O[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]2[C@@H]1O	2356697859	UJFPBIAXTXQMNB-KJEVXHAQSA-N	258.273	1.386	30	1	CDEF	
O=C1C[C@@H](CS)C(=O)N1c1ccc(F)c(F)c1	1911580193	QZKLZVAHAMECQA-LURJTMIESA-N	257.261	1.774	30	1	CDEF	
N#Cc1nc2nc([C@@H]3CCCC(=O)CC3)[nH]c2nc1C#N	586887481	UMAVMJZNJHURLN-MRVPVSSYSA-N	280.291	1.713	30	1	CDEF	
CCC(=O)OCc1csc(/C=N/NC(N)=S)c1	1857550117	UEUGTSAIDQEVMY-UUILKARUSA-N	271.367	1.368	30	1	CDEF	
C[C@]12C=C(O)C(=O)C=C1c1cc(O)cc(O)c1C(=O)O2	13434238	HKBOKSSAYTZITB-AWEZNQCLSA-N	274.228	1.435	30	1	CDEF	
C[C@]1(C=O)C(=O)CC[C@]2(C)[C@H]3CC(=O)O[C@H]3CC[C@@H]12	17193137	HCWZQNNOOOZJLI-ABNINFQISA-N	264.321	1.903	30	1	CDEF	
CC(=O)/N=C1\SCCN1C[C@@H](O)c1cccc(C)c1	169314208	JHDOJIBKGRRBMR-FARYLTDUSA-N	278.377	1.980	30	1	CDEF	
O=C(CO[C@@H](CO)c1ccc(Br)cc1)NO	103233442	KLFMZYZXWPXQRI-VIFPVBQESA-N	290.113	1.005	30	1	CDEF	
N#Cc1cc(N2C[C@H]3CNC[C@H]32)cnc1Br	28865989	KQMSAFWRVJCRPS-PSASIEDQSA-N	279.141	1.124	30	1	CDEF	
N#CCCCCn1cccc1C(=O)CC(=O)C(=O)O	28528033	PAKAHTGBPCOJSO-UHFFFAOYSA-N	262.265	1.408	30	1	CDEF	
C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@H](O)CC[C@@]3(C)O[C@@]213	238738167	PDANCDQNWPMOTE-YXGBEUAASA-N	266.337	1.647	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=C1C(=O)[C@@H]3O[C@]3(C)[C@H]12	254045336	IQFFYNSHANWLIR-QYVMYWIUSA-N	260.289	1.551	30	3	CDEF	
C=CCOc1ccc(O)cc1OC[C@@H](O)CNC(C)C	169324232	DJMXABGDUDLSTA-ZDUSSCGKSA-N	281.352	1.695	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C[C@@H](O)C(=C)CC[C@@H]12	4098175	KQCHEWVHXSAJIA-RNFGUGDUSA-N	264.321	1.492	30	1	CDEF	biogenic,in-vitro
C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2O[C@]2(C)CCC1=O	5492710	UUOFEGCVQGJQAR-GZCFXPHUSA-N	262.305	1.941	30	1	CDEF	
CC1=C2O[C@H](C(C)(C)O)C[C@]2(O)c2cc(C)ncc2C1=O	13385292	XKFSBTUQCGMWKU-LRDDRELGSA-N	289.331	1.608	30	1	CDEF	
CO[C@]12OC(=O)C(C)=C1C[C@]1(C)[C@H](C)C=CC(=O)[C@H]1[C@@H]2O	2356334127	ABSXDWFODAHSAT-XXTHYSMMSA-N	292.331	1.365	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H](CO)CC[C@@H]12	2356410037	ZRKOWOWFJSHDPD-PIMNXYNNSA-N	266.337	1.120	30	1	CDEF	
N/N=C/[C@@H](CC(=O)c1ccncc1)C(=O)c1ccncc1	103245552	AVJRCOBVSMKYQC-BUESGFEBSA-N	282.303	1.493	30	1	CDEF	
N#CN/C(=N\[C@@H]1C[C@H]2CC[C@H]1C2)Nc1ccc(N)nc1	100009262	IGOWUPPVYHMIRR-JBLDHEPKSA-N	270.340	1.691	30	1	CDEF	investigational
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(C)=C[C@H](O)[C@H]12	2356520780	YNPBZSCRCPJJDJ-MJBXVCDLSA-N	264.321	1.494	30	1	CDEF	
C#C[C@H](O)[C@H](O)CC=C[C@@H]1CC[C@@H](CC)[C@@H]2CCCN12	2356546141	BJZNKVVNWYSPBY-UHDSXZAQSA-N	277.408	1.941	30	1	CDEF	
CC1(C)C(=O)CC[C@@]1(C)C1=CC(=O)[C@](C)(O)CC1=O	2356562097	NQMWMLKBLQXTIN-LSDHHAIUSA-N	264.321	1.601	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@]3(/C=C/C(C)=O)O[C@H]3C[C@H]12	238772821	NGAVJIMZMAIVPV-SOFYJNGRSA-N	262.305	1.797	30	1	CDEF	
C=C1C(=O)C[C@@H]2[C@@H]1CC(=O)/C(C)=C/CC[C@](C)(O)[C@@H]2O	299844192	WMEUFJZUIJWGOO-UHKYYZBGSA-N	278.348	1.559	30	1	CDEF	
N#Cc1cc(-c2nc3cc(=N)[nH]cc3[nH]2)ccc1O	587187238	FTYUGGXUPVYVTR-UHFFFAOYSA-N	251.249	1.615	30	1	CDEF	
N#Cc1nc2c(nc1C#N)-c1cc(F)ccc1C2=O	1857562460	YLDWOKZRZAJOJD-UHFFFAOYSA-N	250.192	1.570	30	1	CDEF	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@H]1C1CCCC1	1772655091	FNFHMJJSYSKTDZ-LBPRGKRZSA-N	276.340	1.412	30	1	CDEF	
CCOC(=O)C1=C(C)NC(=NC#N)N[C@@H]1c1ccoc1	1772606757	HAOTYDFJQFTPPW-LLVKDONJSA-N	274.280	1.188	30	1	CDEF	
CC(=O)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	4676	QFZMWCMMDSCJDS-QWHCGFSZSA-N	260.293	1.267	30	1	CDEF	
CC1=C2[C@H](O)[C@]3(C)C(=O)C=C[C@H]3[C@H](C)C[C@H]2OC1=O	6031401	MXDBSOSHFBRRIJ-JMLQNSIWSA-N	262.305	1.390	30	1	CDEF	
C=CCCOc1ccc(C2=N[C@H](C(=O)NO)CO2)cc1	26843495	VZQLTAPRNYDQJD-LBPRGKRZSA-N	276.292	1.292	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@H]1O	2356537627	ZEZFRBHOAWDOET-RWXDJMAFSA-N	266.337	1.813	30	1	CDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCC	2356603916	PBILSBWKUDBOAF-WOPDTQHZSA-N	253.415	1.367	30	1	CDEF	
COC1=C(C(C)=O)C(=O)[C@@](C)(C=CCC[C@H](C)O)O1	2356632463	CFANDGBDJFIBOZ-LKFCYVNXSA-N	268.309	1.509	30	1	CDEF	
C=C1OC(=O)c2c(OC)cc(OC)cc2[C@]1(C)O	2356743368	XQFDPQLLQBQOQH-CYBMUJFWSA-N	250.250	1.595	30	1	CDEF	
CC(=O)c1cc[n+](C/C=C/C[n+]2ccc(/C=N\O)cc2)cc1	28872305	VOTFQVAPGRQDAF-NSCUHMNNSA-O	297.358	1.529	30	1	CDEF	
O=C(/C=C/c1ccc2c(c1)CN(C(=O)C1CC1)C2)NO	72177995	ZSARJEABDOHZLN-QHHAFSJGSA-N	272.304	1.457	30	1	CDEF	
C[S@@](=O)/C=C/C#C/C=C1/C=C[C@@]2(CCCO2)O1	34316642	HGPOBYCDHSNTNP-PTFVCZFPSA-N	250.319	1.859	30	1	CDEF	
C=C(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)NCC#N	82061446	CHRDNOPFEBRTKL-ZDUSSCGKSA-N	289.310	1.530	30	1	CDEF	
N#C[C@@H](SC[C@@H](N)C(=O)O)c1c[nH]c2ccccc12	95635761	XNBDZHNCVGUXMR-ZYHUDNBSSA-N	275.333	1.878	30	1	CDEF	in-vitro
N#Cc1nc(Cl)cc2nc(C3(O)CCOCC3)[nH]c12	586913504	MENCZAZLFUVMKV-UHFFFAOYSA-N	278.699	1.481	30	1	CDEF	
C=CC[C@@H]1NS(=O)(=O)O[C@H](CCc2ccccc2)[C@H]1O	12472389	UHABPAARXCCEST-MJBXVCDLSA-N	297.376	1.158	30	3	CDEF	
O=C1C=CC([N+](=O)[O-])=C/C1=C\NNc1ccccn1	13125063	PRQCXGVZGRWHEE-CMDGGOBGSA-N	258.237	1.182	30	3	CDEF	
C[C@@]12CC3=C(C(=O)c4ccccc4C3=O)[C@@H](CO1)O2	14557340	ZKIRNBLLNJPYKG-IAQYHMDHSA-N	256.257	1.898	30	1	CDEF	
N/N=C1\c2ccccc2[C@@H]2/C(=N\N)c3ccccc3[C@@H]12	17835904	RXYVGJAAYBZNML-PHHKCOFPSA-N	262.316	1.907	30	1	CDEF	
CC1=CC(=O)C(=C(C)C)C[C@H](O)[C@@](C)(O)CC[C@H]1O	2356411890	AGMVUQMPIYDZOG-SNPRPXQTSA-N	268.353	1.495	30	1	CDEF	
C[C@]1(O)O[C@@H]2OCC[C@@H]2C2=C1C(=O)c1ccccc1C2=O	73352151	XLXQEYKWUDECRE-VFVAKGGASA-N	286.283	1.464	30	1	CDEF	
N#Cc1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)ccn1	962926644	YIALHDNGLJDHHC-ZFWWWQNUSA-N	297.289	1.781	30	1	CDEF	
NC(N)=N/N=C1\C[C@@H](c2ccccc2)Cc2ncccc21	13474662	UJAKLJVRSKYFCL-PQXWDWFGSA-N	279.347	1.789	30	1	CDEF	
CC1(C)C(=O)C2=C(NC(=O)N3CCC[C@H]23)C(C)(C)C1=O	14719134	MAZXYFMVLOYDAE-MRVPVSSYSA-N	276.336	1.632	30	1	CDEF	
C#CCN1CCc2onc(-c3ccccc3OC)c2C1=O	169340808	SZGJDQNJYKPDKP-UHFFFAOYSA-N	282.299	1.982	30	3	CDEF	
C#CC#CC#CC#CC=C[C@@H](O)CCCCC(=O)O	2356332831	JZVMTJSCYGZJFS-OAHLLOKOSA-N	254.285	1.192	30	1	CDEF	
C=C1CC[C@H](O)C(C)=C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@H]1O	2356435963	VROLYSQPOBJAOX-HTOAHKCRSA-N	266.337	1.572	30	1	CDEF	
CCCCNc1nc(=O)c(C#N)c(-c2cccnc2)[nH]1	3649625	PJRWUUGEHBYRNQ-UHFFFAOYSA-N	269.308	1.916	30	1	CDEF	
Cc1cccc([C@@H]2O[C@H]2S(=O)(=O)N2CCOCC2)c1	26294781	UNKVGIKEAKWBKV-STQMWFEESA-N	283.349	1.054	30	1	CDEF	
Cn1c([C@H]2O[C@@]2(C)c2ccccc2)cc(=O)n(C)c1=O	29488613	FPAOPBWIOBHKCD-HIFRSBDPSA-N	272.304	1.071	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(CO)CCC=C(C(=O)OC)CC[C@@H]12	2356470065	LWGFILXHAOZSBK-KBPBESRZSA-N	292.331	1.676	30	1	CDEF	
O=C(C[C@@H]1Cc2ccccc2N(CC2CC2)C1=O)NO	29245334	FSKLHYCOIWIGEA-LBPRGKRZSA-N	274.320	1.497	30	1	CDEF	
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1ccc(C)cc1	31905018	LYVHRGNWZYNQDU-VFGUOTHHSA-N	267.288	1.929	30	1	CDEF	
C[C@@H](O)c1ncc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)s1	587022787	YMUQJYNMBYCXBZ-RXMQYKEDSA-N	297.303	1.273	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@H](O)[C@@]2(C)CCCC(=C)[C@]2(O)C1	13486538	BOHBJXLUZBNTRJ-AYRXBEOTSA-N	266.337	1.876	30	1	CDEF	
COC(=O)c1ccc(NC(=O)[C@@H](C#N)C(=O)C2CC2)cc1	13760287	WWWWRPOMRIMGST-LBPRGKRZSA-N	286.287	1.531	30	1	CDEF	
O/N=C/c1cc[n+](C/C=C/C[n+]2ccccc2/C=N/O)cc1	28568120	KFSNPGPQRFFFPI-ONEGZZNKSA-P	298.346	1.134	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C3C[C@@H](O[C@@H]3OC)[C@H]12	2356465421	RVQKTCMSRMXNIH-KQTLUZQSSA-N	292.331	1.485	30	1	CDEF	
C=C1C(=O)CCC(C)=C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@@H]1O	2356493447	TWDWHZLPWNJPES-RCCPXBDUSA-N	264.321	1.781	30	1	CDEF	
O=C(CCc1cc2cc(Cl)ccc2oc1=O)NO	28978958	BGTGOVQBCQMVIR-UHFFFAOYSA-N	267.668	1.884	30	1	CDEF	
CCN(O)C(=O)CC[C@H](c1ccccc1)P(=O)(O)O	72118575	MSIFZJCAZSYKFQ-LLVKDONJSA-N	287.252	1.923	30	1	CDEF	
COC1=C(OC)C(=O)C(/C=C(\C)C(=O)O)=C(Cl)C1=O	49695349	OHKQMHRSFNOLKN-SNAWJCMRSA-N	286.667	1.166	30	1	CDEF	
C=CC[C@@]12C=C(C[C@H](O)C(C)(C)O)C(=O)C=C1OCO2	96902246	LDVFQSQSHHWAPD-SWLSCSKDSA-N	280.320	1.221	30	1	CDEF	
C=C(C)[C@H](O)COc1cc2ccc(=O)oc2cc1O	13481577	SRNKJMJRWUBVLL-LLVKDONJSA-N	262.261	1.814	30	1	CDEF	
C=C1C(=O)O[C@H]2C3=C(C)C(=O)C[C@H](O)[C@]3(C)CC[C@@H]12	14497896	QPXLDBMZJNDASA-GVAXYQGFSA-N	262.305	1.535	30	1	CDEF	endogenous,in-man
C#CC=CC[C@@H]1O[C@H]2C[C@H]1O[C@H](CC)[C@@H](O)C[C@H]2O	2356379450	UVRUJKKJLZZAJL-VRPMWHRCSA-N	266.337	1.013	30	1	CDEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)COc1ccccc1	2356386452	JGYXBLQOTOCYRH-JYJNAYRXSA-N	298.386	1.525	30	1	CDEF	
C=CCN1C(=O)[C@H]2[C@@H]3C(=O)C[C@H](c4ccccc43)[C@H]2C1=O	101232426	JWJDDPODSRGNFT-BEAPCOKYSA-N	281.311	1.627	30	1	CDEF	
C=CCO[C@@]1(C2=NCCN2)COc2ccccc2O1	26001751	FPVVPRXEQBJFKY-AWEZNQCLSA-N	260.293	1.358	30	1	CDEF	
O=C(O)C1=C(N[C@@H]2C[C@H]2c2ccc(Cl)cc2)OCC1=O	29555614	BJPWCTDFPQXRAE-VHSXEESVSA-N	293.706	1.681	30	1	CDEF	
C=C1CC[C@H]2[C@@](O)(C(C)C)[C@H](O)C[C@@]2(C)C[C@@H]1O	2356833873	KKQBLXNGYLDSPH-JARUQAPTSA-N	254.370	1.862	30	1	CDEF	
O=C(CCS)N[C@H](Cc1ccccc1)C(=O)O	34240376	XGAOFGPISXHGSA-SNVBAGLBSA-N	253.323	1.118	30	1	CDEF	
Nc1nonc1/C(=N/O)Nc1cccc(Br)c1	45253922	HVSMGKDKCTVBDZ-UHFFFAOYSA-N	298.100	1.662	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(CO3)[C@@H]3CCC(=O)[C@@]3(C)C[C@H]12	85721016	ZUJXAQRTUWTDAU-UPYBOPHASA-N	262.305	1.632	30	1	CDEF	
C=C[C@H]1C[C@@]2(O)C[C@@]3(O)CCC=C[C@@H]3[C@]2(O)[C@@]1(O)CCC	195363573	XLQFWTFMZMCGBS-OVYBAWALSA-N	294.391	1.287	30	1	CDEF	
C=C1CC[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)[C@@H](O)CC1=O	238753546	AGPIUDYJZWWHMF-FQWAFBASSA-N	262.305	1.701	30	1	CDEF	
Cc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1C#N	587189073	XLDUQPDIFSUDDP-UHFFFAOYSA-N	267.248	1.611	30	1	CDEF	
CC(C)=C[C@]12O[C@H]1[C@H](O)CC1=C2OC(C)(C)CC1=O	13366817	GZADHTSMIHPUPT-RIEGTJTDSA-N	264.321	1.877	30	1	CDEF	
Cc1nc(C#Cc2ccc(OS(C)(=O)=O)nc2)cs1	13680968	IKHDWVPOIDWXRU-UHFFFAOYSA-N	294.357	1.585	30	1	CDEF	
C#CC#CCC[C@H]1O[C@@H]1C(=O)N/C=C\c1ccccc1	15169786	XVVAIJOFKZUMAB-AXUOUDRWSA-N	265.312	1.958	30	1	CDEF	
CC1(C)CC(=O)C2=C(C1)C(=O)[C@@H]1CO[C@H]3OC(=O)C[C@]231	169663739	KUZQNRUYIPMTLI-IIRLODAESA-N	276.288	1.161	30	1	CDEF	
C=C(C)CN1Cc2cccc3c2[C@@](O)(C[C@@H]1C)C(=O)N3	6495263	HHFCEHFUHAQKOH-ZBEGNZNMSA-N	272.348	1.997	30	1	CDEF	
N#Cc1cc[n+](C/C=C/C[n+]2ccc(/C=N\O)cc2)cc1	28872315	XFNJBQHVVLFYMX-OWOJBTEDSA-O	280.331	1.198	30	1	CDEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccco1	2356300602	QZOWFPRRCLIBFP-AVGNSLFASA-N	258.321	1.353	30	1	CDEF	
C=CCN(C)C(=O)c1cnc2c(cnn2CCC#CC)c1N	26575570	NUIWHGJPWIZGQZ-UHFFFAOYSA-N	297.362	1.685	30	1	CDEF	
C=C1CC[C@@H]2C(C)=CC[C@@H]3[C@H](OC(=O)[C@@]3(O)CO)[C@H]12	2356571701	ZLYAGNQILGTOEV-XLFUENPSSA-N	264.321	1.184	30	1	CDEF	
C=C[C@](C)(O)CC=C[C@](C)(O)CC[C@H](O)C(C)(C)O	2356677513	SCUYRRFTLQHOND-QEJZJMRPSA-N	272.385	1.533	30	1	CDEF	
CC(=O)[C@]1(O)CCC(C)(C)[C@]12C=C(O)C(=O)CC2	2356723352	FYMHINMBSOOGLD-UONOGXRCSA-N	252.310	1.918	30	1	CDEF	
CCCNC(=O)N1[C@H](C#N)[C@H](c2ccccc2)[C@H]1CO	95897562	PAHYLSVTVDSHBE-MCIONIFRSA-N	273.336	1.458	30	1	CDEF	
CN(O)C(=O)C[C@@H](Cc1ccccc1)CP(=O)(O)O	299844683	RBQMVBGJQJIXGE-LLVKDONJSA-N	287.252	1.261	30	1	CDEF	
C=CCOc1cccc(OC)c1OC[C@H](O)CNC(C)C	169324352	QCTMOGOIOYSSFY-CYBMUJFWSA-N	295.379	1.998	30	1	CDEF	
C=C1[C@@H](O)C[C@H](C(C)C)[C@H]2C=C(CO)C(=O)C[C@H]12	13482723	NCAPTGARIMGBLX-SYQHCUMBSA-N	250.338	1.703	30	1	CDEF	
C/C(=N\OC[C@@H](O)CNC(C)(C)C)c1ccc(O)cc1	169325861	YTRJPRQPSMDIBJ-MPMPPSQCSA-N	280.368	1.882	30	1	CDEF	
CC(=O)NC[C@H]1CN(c2ccc(/C(C)=N\O)cc2)C(=O)O1	26573689	ZSBKHQJKNWSWTI-LWLPBDFMSA-N	291.307	1.346	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](n2cnccc2=O)[C@@H]1O	27555970	SUKBRBMBAABVIV-GJZGRUSLSA-N	297.314	1.236	30	1	CDEF	
C=C1C[C@@H]2OC(=O)[C@H](COC)[C@@H]2[C@H](O)C=C(C)CC[C@H]1O	2356399125	NFYGKJDVOAYRIF-ARILJUKYSA-N	296.363	1.199	30	1	CDEF	
C=C(C(C)=O)[C@H](C)CO[C@@H]1OC[C@@H](C(C)=O)[C@H]1C	2356501575	GHCKVZSVLOKTII-KNJXUWEQSA-N	254.326	1.982	30	1	CDEF	
CC1=CC[C@H]([C@](C)(O)CC=C[C@H](CO)C(=O)O)CC1=O	2356530749	KACVMEMFQAZWRF-TYNCELHUSA-N	282.336	1.302	30	1	CDEF	
COC1=C(O)C(=O)c2c(cc3c(c2O)C=C[C@@H](C)O3)C1=O	2356803928	XOWMBDMQMVVMMM-ZCFIWIBFSA-N	288.255	1.981	30	1	CDEF	
C[C@H](C(=O)/N=C(\N)NCCCc1c[nH]cn1)c1ccccc1	40894571	AECNWVFAWBLCAX-LBPRGKRZSA-N	299.378	1.577	30	1	CDEF	
N#Cc1cnc(C(N)=O)c(NCc2ccc(Cl)cc2)n1	95593120	BGOLBDSWAFTSPX-UHFFFAOYSA-N	287.710	1.713	30	1	CDEF	
CN(C)CCCNc1c(C#N)n(O)c2ccccc2[n+]1=O	377576681	KVWDRCGOIDKJNA-UHFFFAOYSA-N	288.331	1.028	30	1	CDEF	
CCCN1Cc2cccc3c2n(c(=O)n3CC#N)C[C@H]1C	6380302	FAOJYYOIQSZWMA-GFCCVEGCSA-N	284.363	1.941	30	1	CDEF	
O=C1Nc2ncccc2/C1=C1/Nc2ncccc2C1=O	103231290	OHHPMLZAKKJNOQ-KTKRTIGZSA-N	264.244	1.448	30	1	CDEF	
CC/N=c1/c(C#N)c2n(c(=O)n1-c1ccccc1)CCC2	101877654	OIONFDDBTUGMOI-SDXDJHTJSA-N	280.331	1.377	30	1	CDEF	
C/C=C/c1ccccc1[C@@H]1[C@H](C#N)N(C(C)=O)[C@H]1CO	95871819	HYFVXRWCMJTZGB-MMRVJEMGSA-N	270.332	1.918	30	1	CDEF	
C[C@@H](NC(=O)C(=O)NO)c1ccc2ccccc2c1	13439911	BNFQSPBDDPIXCF-SECBINFHSA-N	258.277	1.522	30	1	CDEF	
C[C@@]1([C@@]2(C)CC(=O)C=C2CO)C=C[C@](C)(O)CC1	14768824	MKMOUQVTTUPKSO-ILXRZTDVSA-N	250.338	1.992	30	1	CDEF	endogenous,in-man
CC1(C)C(=O)C=C[C@@]1(C)C1=CC(=O)[C@](C)(CC(=O)O)O1	2356323347	BUIWHVJAXLEZHG-GJZGRUSLSA-N	278.304	1.874	30	1	CDEF	
N/C(=N\Nc1nc2cc([N+](=O)[O-])ccc2o1)c1ccccn1	6009969	SIEDEFZPEHSZPB-UHFFFAOYSA-N	298.262	1.863	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)CC(CO)=CC[C@H]12	2356413287	VYHNGQAYWSAIMN-BFHYXJOUSA-N	264.321	1.494	30	1	CDEF	
Cc1ccc[n+](C2=C(O)C(=O)c3c(O)ccc(O)c3C2=O)c1	27407422	VQRLDRJTZQJVJT-UHFFFAOYSA-O	298.274	1.500	30	1	CDEF	
C[C@@H]1CCC[C@@H]2C[C@]34OC(=O)[C@H](C)[C@]3(O4)[C@@H](O)[C@@]12C	2356428941	DEMOLTPRDNTMQA-NEMKXHCISA-N	266.337	1.852	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(C)=CC[C@H](O)[C@@]1(C)O[C@H]21	2356524677	BBXAUSVGMAQCDJ-WPLOAARJSA-N	264.321	1.733	30	1	CDEF	
C[S@@](=O)/C=C/C#C/C=C1\C=C[C@@]2(CCCO2)O1	34316638	HGPOBYCDHSNTNP-WTBSXOIYSA-N	250.319	1.859	30	1	CDEF	
COC(=O)C#C[C@H](CC(C)C)O/C=C/C(=O)OC	49126044	SAVHZGQUYXDZFV-WSKFYRRCSA-N	254.282	1.281	30	1	CDEF	
CCOc1ccc(C#C[C@@]2(O)CN3CCC2CC3)cc1	40935599	NBQXEUVKLXUIMC-QGZVFWFLSA-N	271.360	1.894	30	1	CDEF	
C/C=C\C#CC#CC#C/C=C\[C@H](COC(C)=O)OC(C)=O	238764573	IAORFJAAGNUVLG-ZCQGWJFBSA-N	284.311	1.624	30	1	CDEF	
CC[C@@]1(C)C/C(=N\NC(N)=S)c2cc(O)ccc2O1	98082019	AAVGKVUUOZEYML-LERPTODRSA-N	279.365	1.881	30	1	CDEF	
O=C(CCC1=CCN(Cc2ccc(Cl)cc2)C1=O)NO	95575044	PDAXHSRKKCOFPG-UHFFFAOYSA-N	294.738	1.894	30	1	CDEF	
CC1(C)O[C@H]1[C@]1(C)N[C@H](C(=O)O)Cc2cccc(F)c21	962915064	AEFBLMLYWSWCAC-PSOPSSQASA-N	279.311	1.817	30	1	CDEF	
Fc1ccc2nc(/C=N/NC3=NCCN3)ccc2c1	1772583691	CVQMFOSEYOQRCB-CAOOACKPSA-N	257.272	1.257	30	1	CDEF	
CCOC(=O)C1=C(O)C(=O)c2cc(OC)ccc2C1=O	5807813	DVCIBMRBNNUKSI-UHFFFAOYSA-N	276.244	1.449	30	1	CDEF	
O=C1C=CC(=CNNc2nc3ccccc3c(=O)n2O)C=C1	13120400	AWANJSADPXSFPS-UHFFFAOYSA-N	296.286	1.129	30	3	CDEF	
C[C@@H]1C[C@H]2CC(=O)C(O)=C3CCN4CCC[C@]2(O)[C@@]34C1	2356436263	GUHDXXGJMVTAEM-OXUXUCFPSA-N	277.364	1.787	30	1	CDEF	
N#Cc1ccc(NC(=O)c2cnccn2)c(C(=O)O)c1	28887103	IMSHRIJMPILSQT-UHFFFAOYSA-N	268.232	1.299	30	1	CDEF	
C#CC#C[C@H](OC(C)=O)c1ccccc1C(=O)OC	2356531671	HZESUMDEVRGUII-AWEZNQCLSA-N	256.257	1.714	30	1	CDEF	
O=C1C=CC2(C=C1)C[C@@H]1NCCc3cc4c(c2c31)OCO4	2356669479	DHYMTFPQLJAYHV-LBPRGKRZSA-N	281.311	1.939	30	1	CDEF	
CCCCC[C@H]1OC2=C(C(=O)N=C2)C(=O)[C@]1(C)O	2356705554	SYFQAADJVCMWAR-NOZJJQNGSA-N	251.282	1.151	30	1	CDEF	
COCCC/N=C(\S)N/N=C(/C)c1ccccn1	64599988	NZKLHXYEKHZOEU-GDNBJRDFSA-N	266.370	1.718	30	1	CDEF	
C=C(C(=O)OCCO)[C@@H](O)c1ccc2ccccc2c1	72178875	YDIFTELBSOWOIU-OAHLLOKOSA-N	272.300	1.965	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]34CO[C@@](C)(C=CC3=CC[C@H]12)O4	85814816	GDXJFEUROGCPHQ-QHSBEEBCSA-N	260.289	1.876	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@@H]3O[C@]3(C)C[C@H](O)[C@@H]12	238740528	SYSSJSZLJSTGFH-LLFBVORESA-N	264.321	1.733	30	1	CDEF	
CC1=C2C[C@H]3[C@@H](C[C@H](C)[C@]2(O)CC1=O)OC(=O)[C@@H]3C	238748390	GLHITFKRBRXLBN-BZBOMAMASA-N	264.321	1.614	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1C[C@@H](O)[C@@H](O)[C@]12C	238742315	UOGCXTUFYJBFHD-KGKPQGTHSA-N	266.337	1.262	30	1	CDEF	biogenic
COc1ccc2nc(-c3cnc(C#N)s3)[nH]c2n1	587021698	KGGNUJPELSCFOH-UHFFFAOYSA-N	257.278	1.962	30	1	CDEF	
CC[C@@]1(C)Cc2c(c(S)n(N)c(=N)c2C#N)CO1	101263636	MZYSJSBAHAUWHS-LBPRGKRZSA-N	264.354	1.083	30	1	CDEF	
N[C@H](CSC(Cc1ccccc1)=NO)C(=O)O	2356422067	DPHQZNQYOOCWSR-SECBINFHSA-N	254.311	1.162	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@@]34C[C@@H](O[C@@H]4O)[C@@H]12	2356688855	OURDJVKQQOPENX-QIWTVSAUSA-N	278.304	1.069	30	1	CDEF	
CCOC(=O)c1cc(=O)c2ccc(OCC#N)cc2o1	45302400	RZRZNTVFZHKXEM-UHFFFAOYSA-N	273.244	1.872	30	1	CDEF	
NC(=S)N/N=C1\CCNc2ccc(Br)cc21	96908472	ALECSZXKLKMRRX-NTEUORMPSA-N	299.197	1.802	30	1	CDEF	
CC1=C2[C@H](O)[C@H]([C@H](C)C(=O)N(C)C)CC[C@]2(C)C=CC1=O	254194063	XFKCMNGWFYLFNW-WZFLISSASA-N	291.391	1.943	30	1	CDEF	
C[C@@H](CO)N1CCC(Oc2ccc(C#N)cc2)CC1	13613400	KTXJUWSJXFIXHL-LBPRGKRZSA-N	260.337	1.782	30	1	CDEF	
CC1=CC[C@H](O)[C@]2(C)O[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]2CC1	2356392755	NVMYBXMBRSFQGR-CPZNCEPXSA-N	266.337	1.813	30	1	CDEF	
CON=C1[C@H]2N(CC[C@@]23CCCC3(C)C)C[C@H]1O	2356413337	XKFYWOVDSMQALI-QKCSRTOESA-N	252.358	1.634	30	1	CDEF	
N#CC(C#N)[C@@H](c1ccccc1)[C@@H](C(N)=O)[n+]1ccccc1	20074284	LEBLYTHIFDKHDH-CVEARBPZSA-O	291.334	1.448	30	1	CDEF	
C[S@@](=O)C=CC#CC=C1C=C[C@@]2(CCCO2)O1	2356560836	HGPOBYCDHSNTNP-CXAGYDPISA-N	250.319	1.859	30	1	CDEF	
C=C[C@H](O)C#CC#C[C@H](O)C=C[C@@H](O)CCCCCC	2356598594	VAHRGQLBSHWDKX-ULQDDVLXSA-N	276.376	1.789	30	1	CDEF	
CS(=O)(=O)c1cccc(C#Cc2ccccn2)c1	29123897	HEAFZXABQFXKMB-UHFFFAOYSA-N	257.314	1.885	30	1	CDEF	
C[C@@H]1C(=O)C2=C(C[C@@](C)(CO)C2)[C@](C)(O)C12CC2	38313921	YGFFPRMOBZCYOE-IIMNLJJBSA-N	250.338	1.825	30	1	CDEF	biogenic,in-vitro
O=C(O/N=C/c1ccc(F)cc1F)N1CCOCC1	35976903	VOILCYNHCCSUND-OVCLIPMQSA-N	270.235	1.768	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1C[C@H](O)/C(C)=C/CC[C@@]1(C)O[C@H]21	195524611	RZUCCKARTVHQBW-JJCWRNILSA-N	264.321	1.733	30	1	CDEF	
CCCNC(=O)N1[C@H](CO)[C@@H](c2ccccc2)[C@@H]1C#N	95897560	PAHYLSVTVDSHBE-MJBXVCDLSA-N	273.336	1.458	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@@]3(C)[C@H](O)[C@@H]12	14500942	ZVLOPMNVFLSSAA-YYLUNNCBSA-N	262.305	1.246	30	1	CDEF	in-vitro
Cc1cccc(/C=N/NC(=S)NCc2ccccn2)n1	5579662	CHESFSICKVAAIE-LICLKQGHSA-N	285.376	1.783	30	1	CDEF	
CCc1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1	27901795	CJXVSVGUTVSAPF-UHFFFAOYSA-N	255.281	1.211	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2C(=O)C2=C(C)C(=O)O[C@@]2(O)C1	2356459443	LMBWSOGLUSWCSO-SNPRPXQTSA-N	278.304	1.405	30	1	CDEF	
CN(C)c1cccc(-c2csc(N=C(N)N)n2)c1	27635631	IYZQLBUWRIONKY-UHFFFAOYSA-N	261.354	1.781	30	1	CDEF	
CC(=O)C=CC(=O)c1c(O)n(C)c2ccccc2c1=O	2356826018	HVBKNRLGFGAKFS-UHFFFAOYSA-N	271.272	1.572	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]12	137399442	KFIKXYBWGMDXOP-VPCRRHSYSA-N	264.321	1.040	30	1	CDEF	
CC(=O)O[C@@H]1C[C@H]2/C(=C/[N+](=O)[O-])C(=O)[C@@]1(C)C2(C)C	195456107	ILQGVKFYAJGOKQ-LWIIIWNMSA-N	267.281	1.714	30	1	CDEF	
N=C(N)N/N=C\C(=O)Nc1ccc(C(F)(F)F)cc1	45189241	KTXXXAURVUMKQO-BNCCVWRVSA-N	273.218	1.113	30	1	CDEF	
C[C@@H]1[C@@H](O)C[C@]2(O)CC3=C(CC(C)(C)C3=O)[C@]12C	1857638403	MQUPOEIKDGBILH-OYADJFAXSA-N	250.338	1.824	30	1	CDEF	
C(=N/C1=NN[C@H](c2ccccc2)CN1)\N1CCCCC1	169723676	QDNFKWPEVCSXIL-IQGJIOQQSA-N	271.368	1.706	30	1	CDEF	
CC(=O)N(O)C/C=C(/c1ccsc1)P(=O)(O)O	28951389	YOWSHBLGHNOFEY-MBXJOHMKSA-N	277.238	1.504	30	1	CDEF	
CC(C)(C)NC[C@@H](O)COc1nscc1C#N	27769438	NSOULBDXCYQOLQ-SECBINFHSA-N	255.343	1.143	30	1	CDEF	
C=C(CO)[C@@H]1CC[C@]2(C)[C@H](O)CC[C@@](C)(O)[C@@H]2C1	2356471596	ZRMNMPPGQVXDTN-ARILJUKYSA-N	254.370	1.863	30	1	CDEF	
C=C1CO[C@]2(O)C=C3C=CC(=O)[C@H](C)[C@]3(C)C[C@]12O	2356616722	DKGJSDMEDKZKNB-FBUXBERBSA-N	262.305	1.104	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CCC(C)=C[C@H](O)[C@H]12	2356738658	YMNZWKHEJQGPIA-RQJABVFESA-N	264.321	1.492	30	1	CDEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)C[C@H](O)[C@H]1O	2356760738	JRYNTQNUYYMUED-RQJABVFESA-N	264.321	1.492	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C[C@H]2CC1=O	2356769147	ZUVUFMKEYMFMJG-PCDDKUFXSA-N	250.294	1.775	30	1	CDEF	
CC(C)C1=C[C@H]2[C@H](C(=O)C[C@H]2C)[C@](O)(CO)CC1=O	2356863619	URUFDILVJMYHIE-NZQZLILVSA-N	266.337	1.106	30	1	CDEF	
O[C@@]1(C#Cc2ccc3cc[nH]c3c2)CN2CCC1CC2	62133708	ZMZVKSDGNKDYJR-KRWDZBQOSA-N	266.344	1.976	30	1	CDEF	
NC(=S)N/N=C(/c1ccccc1)c1cccnc1	64528022	KSVYKFBCJYKHAN-VBKFSLOCSA-N	256.334	1.667	30	1	CDEF	
CO[C@]12C(=O)CC[C@@]1(CO)[C@@H]2[C@@]1(C)O[C@@H]1CC=C(C)C	36178094	CANZHCRPLGNWCR-CWVYHPPDSA-N	280.364	1.857	30	1	CDEF	
O=C(NC1CCC1)c1ccc(C#CC2CC2)c[n+]1[O-]	199258804	PVNGZNGOKBZCLY-UHFFFAOYSA-N	256.305	1.364	30	3	CDEF	
CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@@H](O)C[C@@]2(C)C(=O)C=C1	144658552	CHAXDCUKALGGBK-CEBDARMXSA-N	262.305	1.390	30	1	CDEF	
CC1=C[C@]2(NC=C([C@H]3CC=C(C(=O)O)CC3)C2=O)OC1=O	238787094	URLXNUFTDUXVQZ-VFZGTOFNSA-N	289.287	1.053	30	1	CDEF	
C=C1C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](O)/C=C(/C)CC[C@H]1O	257465461	KNEQPJSDSYNUHP-JOROPEEXSA-N	264.321	1.492	30	1	CDEF	endogenous,in-man
CC[C@@H]1O[C@@H]1C#CC(=O)c1ccc(/C=C\C(=O)OC)o1	14884851	FRIBCHAVILXSND-JXPDKPABSA-N	274.272	1.829	30	1	CDEF	endogenous,in-man
CC#CC#C[C@@H](OC(C)=O)c1cccc(O)c1C(=O)OC	15218724	RPEWNRQJLWWDFE-CQSZACIVSA-N	286.283	1.810	30	1	CDEF	
C[C@@H]1C[C@H]2CC(=O)C(O)=C3CCN4CCC[C@@]2(O)[C@]34C1	207656148	GUHDXXGJMVTAEM-OVTCNUJSSA-N	277.364	1.787	30	1	CDEF	
C=CCCCCC[C@@H]1O[C@@H]1[C@H](O)C#CC#C[C@H](O)C=C	2356380659	NKGWFRVETAKVNX-WCXIOVBPSA-N	274.360	1.805	30	1	CDEF	
CC(C)(C)c1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1	3840055	BNESXDZLWAZXJI-UHFFFAOYSA-N	283.335	1.946	30	1	CDEF	
CO[C@@]12C[C@@H](C)[C@@H]3C(=O)C=C(C)[C@]3(O)CC1=C(C)C(=O)O2	32302860	WCRSECGXPAMAMX-DHWSYBJDSA-N	292.331	1.509	30	1	CDEF	
CC1(C)C(=O)CC[C@]1(C)C1=CC(=O)[C@@](C)(O)C[C@@H]1O	238781789	DRAQVCXXTQYINA-VQISRLSMSA-N	266.337	1.393	30	1	CDEF	
N#Cc1ccc(OCc2nc3ncc[nH]c-3n2)cc1	587191216	RJRRPJUJNAYAKH-UHFFFAOYSA-N	251.249	1.755	30	1	CDEF	
N#C[C@@H](C(N)=O)[C@@H](SCCO)c1cccc2[nH]ccc12	1772620746	XKLFRWLSPSCLAC-YPMHNXCESA-N	289.360	1.560	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	13116533	YMUOZXZDDBRJEP-KRZNOGTGSA-N	262.305	1.390	30	1	CDEF	
C#CCc1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O	1857562147	CSRNEPFYKMVSPV-UHFFFAOYSA-N	274.283	1.737	30	1	CDEF	
C=C1C(=O)C[C@@H]2[C@@H]1CC(=O)C(C)=CCC[C@@](C)(O)[C@@H]2O	254194031	WMEUFJZUIJWGOO-CZPYZCIJSA-N	278.348	1.559	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C(=O)OC)CC[C@@H]12	2356470067	LWGFILXHAOZSBK-UONOGXRCSA-N	292.331	1.676	30	1	CDEF	
CO[C@@H]1[C@]2(C)[C@H](C)CCC[C@]2(O)C[C@]23OC(=O)[C@H](C)[C@@]12O3	2356737429	RCRSNYJKAOYZJJ-DLCVOAQBSA-N	296.363	1.621	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(CC[C@@H](C)O)O[C@@H]3C[C@H]12	73140294	GCZUNBFNRYZCOY-BTIXGSHYSA-N	266.337	1.813	30	1	CDEF	
CC(=O)C[C@H](O)[C@@]12O[C@@H]1C[C@@H]1[C@H](C)C(=O)O[C@@H]1C[C@@H]2C	238750088	WITRFXGTJJAVND-KTSPJZDJSA-N	282.336	1.072	30	1	CDEF	
C=C(CN(C)C)c1nc2ccc(S(C)(=O)=O)cc2[nH]1	587190497	KQSBEFCSGVQBKI-UHFFFAOYSA-N	279.365	1.541	30	1	CDEF	
C#CCN(C)CCc1cn(CCc2ccccc2)nn1	1857591636	NYZAURMOAIGOLH-UHFFFAOYSA-N	268.364	1.628	30	1	CDEF	
O=C1C=C/C(=C\NNc2ccc([N+](=O)[O-])cn2)C(O)=C1	4801921	RKBJZBLEDBNTBG-SOFGYWHQSA-N	274.236	1.371	30	3	CDEF	
COc1cc(O)c2c(c1)C1=CC(=O)C=C[C@@]1(C)OC2=O	45340005	GOCTUYNJNWGQBM-OAHLLOKOSA-N	272.256	1.852	30	1	CDEF	
C[C@H]1CC(=O)N(OS(=O)(=O)/C=C/c2ccccc2)C1=O	40464945	QHGPBYKVKOCWQA-JARNTUPDSA-N	295.316	1.314	30	1	CDEF	
CO/N=C1/[C@H](O)CN2CC[C@]3(CCCC3(C)C)[C@H]12	143990821	XKFYWOVDSMQALI-CZFRKUMLSA-N	252.358	1.634	30	1	CDEF	
C=C1C(=O)O[C@@H]2C/C(C)=C/[C@H](O)C[C@@]3(C)O[C@H]3C[C@H]12	238756315	PRFWDFBVAWMKOR-AZKKTRNRSA-N	264.321	1.733	30	1	CDEF	
NS(=O)(=O)c1ccc(/N=C/c2ccco2)c(F)c1	299838918	WLTROUQYCSKELQ-VGOFMYFVSA-N	268.269	1.817	30	1	CDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cncnc3[nH]2)C1=O	587037951	BBVXOLJUQOGTAT-QMMMGPOBSA-N	289.320	1.145	30	1	CDEF	
C#C[C@@H](C)OC1=C(Cl)C(=O)c2cccnc2C1=O	1772643281	LTPKRKNMXKTZBA-SSDOTTSWSA-N	261.664	1.949	30	1	CDEF	
C=C1C[C@@H](CC(=O)[C@H](C)C[C@@H]2CC(=C)C(=O)O2)OC1=O	5722219	UXCJVXKXMQTIFR-FXAINCCUSA-N	278.304	1.715	30	1	CDEF	
COC(C[C@H]1O[C@@H]1C(=O)COCc1ccccc1)OC	12727126	RJAOZECOXVGCNY-UKRRQHHQSA-N	280.320	1.549	30	3	CDEF	
CN1CCN=C1N/N=C/c1c[nH]c2ccc(O)cc12	13741851	WDFKNCAFYJMZIE-LZYBPNLTSA-N	257.297	1.098	30	1	CDEF	
N#CCC(=O)N1CCC[C@@H](COc2ncnc3[nH]ccc23)C1	1857656522	BOXRKFYWIBDHFC-LLVKDONJSA-N	299.334	1.489	30	1	CDEF	
O=C1C=C/C(=N\Nc2ccccc2-c2nn[nH]n2)C(O)=C1	103833487	XRLZFZGTZTXKDA-RVDMUPIBSA-N	282.263	1.215	30	3	CDEF	
C#CCn1c(=O)c(C#N)c(O)c2cc3ccccc3nc21	102916403	RAGOFBGAHJWKNN-UHFFFAOYSA-N	275.267	1.760	30	1	CDEF	
C=C(CCO)C1=CCN([S@@](=O)C(C)(C)C)[C@@H]1CCO	61943317	YBSOSWPZIILRFN-BFUOFWGJSA-N	287.425	1.380	30	3	CDEF	
C=C[C@@H]1C[C@](C)(CO)CC1=C1COC(=O)C[C@H]1CO	2356530571	FVQADAKUHKIXTP-ZETOZRRWSA-N	266.337	1.433	30	1	CDEF	
C[C@]12CCC[C@]3(C)[C@@H]1[C@H](OC2=O)[C@@H]1O[C@]12COC(=O)C[C@@H]32	2356722460	HRFQLQHRQHOYSK-JIBNZZTFSA-N	292.331	1.439	30	1	CDEF	
C(#C[C@@]12CCC[C@@H]1NCO2)c1ccc2c(c1)OCO2	73417604	YTXLJLFTXGXJNR-GJZGRUSLSA-N	257.289	1.635	30	1	CDEF	
C=C[C@]1(C)C[C@@H]2OC(=O)[C@@](O)(CO)[C@H]2C[C@H]1C(=C)C	238739941	BMRYEUWYCXKHSO-JQPXUNLUSA-N	266.337	1.430	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@]3(/C=C/C(C)=O)O[C@@H]3C[C@H]12	238781456	NGAVJIMZMAIVPV-ONKXGGSUSA-N	262.305	1.797	30	1	CDEF	
Cc1nc2ccccc2c(=O)n1NC=C1C=CC(=O)C=C1	13126704	FAGGLSIKEROPEP-UHFFFAOYSA-N	279.299	1.827	30	3	CDEF	
CC#C[C@](O)(C(=O)OCC1=CCCN(C)C1)c1ccccc1	1640546	QQAMIRKRUWLITC-GOSISDBHSA-N	299.370	1.703	30	1	CDEF	
CC=CC#CC#CC#CC=C[C@@H](COC(C)=O)OC(C)=O	2356399844	IAORFJAAGNUVLG-KRWDZBQOSA-N	284.311	1.624	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(CO1)[C@@H]1CC[C@H](CO)[C@@H]21	2356499680	JBQLNELPLRPQNH-RWXDJMAFSA-N	264.321	1.282	30	1	CDEF	
CC(=O)C=C[C@]12O[C@@H]1C[C@@H]1[C@H](C[C@H]2C)OC(=O)[C@@H]1C	2356531115	PNFGMIFHPGOUEO-LTIBUCPLSA-N	264.321	1.877	30	1	CDEF	
C[C@@H]1C[C@@]23C4=C(O)C(=O)[C@H]([C@@H]2CCCN3CC=C4)[C@@H]1O	2356554175	LQUZYVCOLUCFCX-ZLGRWFNRSA-N	275.348	1.419	30	1	CDEF	
C=C(C)[C@]1(O)O[C@@H]2[C@H](C[C@H](O)[C@H]3O[C@]32CC=C(C)C)C1=O	2356616557	XPXSAYHDFXLORU-YQDWAMQRSA-N	294.347	1.094	30	1	CDEF	
[N-]=[N+]=Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)C[C@H]1F	40498265	RWFNWWAXGHHLIS-OXOINMOOSA-N	279.235	1.386	30	1	CDEF	
O=C(OCCOCCOCCS)c1ccccc1	82158218	HSAOPLPPWZBEES-UHFFFAOYSA-N	270.350	1.806	30	1	CDEF	
COC1=C/C(=C/NNC2=NCCCCC2)C=CC1=O	15952688	DVTSKERMZZLSFN-ZHACJKMWSA-N	261.325	1.606	30	3	CDEF	
C=C[C@H]1C[C@@]2(O)C[C@@]3(O)CCC=C[C@@H]3[C@@]2(O)[C@@]1(O)CCC	169370858	XLQFWTFMZMCGBS-ROIMOXLHSA-N	294.391	1.287	30	1	CDEF	
COC(=O)/C=C\C(C#N)(C#N)/N=C/c1cccs1	1860511	RYSJCJPSPUEFAQ-ZLVUKYOOSA-N	259.290	1.682	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@](C)(O)[C@@H](O)CC[C@@]3(C)CC[C@H]12	2356530203	HTOITNHFWAHEHQ-JCJKHTMNSA-N	266.337	1.406	30	1	CDEF	
CC(=O)O[C@@H]1CC(=O)C=C2[C@]1(C)CCC[C@@]2(C)O	2356562566	WSHZSFQZXOPQES-HZSPNIEDSA-N	252.310	1.759	30	1	CDEF	
COc1cc(O)c2c(c1)OCC(=C1C=C(C)C(=O)O1)C2=O	2356582885	AVUKMQFSADCLAL-UHFFFAOYSA-N	288.255	1.733	30	1	CDEF	
O=C(O)CCCNC(=S)NN=C1CCCCC1	40880616	WVAOSXRRZOUQLU-UHFFFAOYSA-N	257.359	1.635	30	1	CDEF	
Cc1ccc([C@@H](CCC(=O)N(C)O)P(=O)(O)O)cc1	95552897	YBVPWURHYFIQDS-LLVKDONJSA-N	287.252	1.842	30	1	CDEF	
CCOC(=O)[C@@](Cc1c[nH]cn1)(c1ccccc1)[N+](=O)[O-]	169318653	CQNYYHXHCYHUAQ-CQSZACIVSA-N	289.291	1.688	30	1	CDEF	
O=C(O)[C@H]1SC(c2ccccc2)=NN1C(=O)CCS	27519570	CUQIFDPNJSNYMY-LLVKDONJSA-N	296.373	1.654	30	1	CDEF	
N#CC1=[n+]2c(nnc3ccc(Cl)cc32)=C2C=CC=C[C@@H]21	28640499	OAVQEQYXOZOUJK-JTQLQIEISA-N	279.710	1.381	30	1	CDEF	
Cc1nc2c(s1)C(O)=C/C(=N\CCN(C)C)C2=O	28566204	SJKLRENVSBIAGF-MDWZMJQESA-N	265.338	1.549	30	1	CDEF	in-vivo
C#CC(C)(C)NC[C@H](O)COC(=O)c1ccccc1F	25974242	GGLWBYCPYOFSJK-NSHDSACASA-N	279.311	1.345	30	1	CDEF	
CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@](O)(CO)CC1=O	2356867652	WUIOZAKKHFQTAA-MXYBEHONSA-N	268.353	1.042	30	1	CDEF	
C#C[C@@]1(O)C(=O)Nc2ccc(-c3c(C)noc3C)cc21	219534251	XSKZXJRSOIGJJS-HNNXBMFYSA-N	268.272	1.731	30	1	CDEF	
O=C(O)C[C@]12CCC(=O)C1=Cc1c(O)cc(O)cc1O2	85997195	HSDRVWVQKLFYDT-CQSZACIVSA-N	276.244	1.450	30	1	CDEF	
CCCCCCCCO[C@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1	44387507	YZTAWEJTVSMTRO-SYQHCUMBSA-N	276.373	1.193	30	1	CDEF	
N#C[C@]1(NC(=O)[C@@H]2C[C@H](F)CN2)C[C@H]1c1ccccc1	84425534	HVFTYIZBZCEIPF-PWNZVWSESA-N	273.311	1.252	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)O[C@]13C[C@H]1O[C@@]1(C)[C@H]23	95910524	DQRKUDIDIYSHPH-RDCRAMSYSA-N	262.305	1.583	30	1	CDEF	biogenic,in-vitro
COc1ccc(Cl)cc1C#Cc1cnc2[nH]nc(N)c2n1	587913289	NKNYUBJROICLFC-UHFFFAOYSA-N	299.721	1.997	30	1	CDEF	
N#Cc1cc(O)cc(-c2nc3ccc(C(N)=O)cc3[nH]2)c1	587191930	UPDKXSOFCPUWJV-UHFFFAOYSA-N	278.271	1.906	30	1	CDEF	
C=C1CC[C@@]2(O)C[C@@H]1[C@](C)(O)C(=O)[C@H]2C=C(C)C	1857558389	WDQWJAUHOXOJKS-PAPYEOQZSA-N	250.338	1.990	30	1	CDEF	
N#CCNC(=O)c1cc([N+](=O)[O-])c2cccnc2c1O	1857758537	WDOPTNLWFMUNFY-UHFFFAOYSA-N	272.220	1.102	30	1	CDEF	
C=CCn1c(=O)c2[nH]c(CC)nc2n(CCCC)c1=O	13553787	OFDAGTNNTLWADD-UHFFFAOYSA-N	276.340	1.435	30	1	CDEF	
Cc1cccc(-c2ccc(C(=O)N=C(N)N)o2)c1C	13642687	GOBCOVAPCKUNOZ-UHFFFAOYSA-N	257.293	1.977	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@](C)(O)C(CCC(C)=O)=CC[C@H]12	15116629	JQUVVIZBCRFHAO-UMVBOHGHSA-N	264.321	1.925	30	1	CDEF	
CCc1nc2c(O)cc(/N=C/CN(C)C)c(O)c2[nH]1	169719074	PFHXWAGGPYCLDB-LHHJGKSTSA-N	262.313	1.800	30	1	CDEF	
Cc1cccc(/C=N/NC(=S)NC(C)(C)C)n1	6491327	WOZWUGLWBHDQPN-MDWZMJQESA-N	250.371	1.987	30	1	CDEF	
Cn1cc(C(=O)/C=C(\O)C(=O)O)c2cc3c(cc21)OCO3	103157518	ZEACDYIPSRMHRM-WCIBSUBMSA-N	289.243	1.616	30	1	CDEF	
CSc1ccccc1-c1nnc(N=C(N)N)s1	28000576	SDINOBXYPUUTRP-UHFFFAOYSA-N	265.367	1.832	30	1	CDEF	
CC1(C)CCC[C@]2(C)[C@H]1C(=O)C=C(CO)[C@@]2(O)CO	2356590635	XDCICCSDIUXWSU-CFVMTHIKSA-N	268.353	1.044	30	1	CDEF	
CC1=CCC[C@]2(C)O[C@@H]2[C@H](O)[C@@H]2[C@H](C1)OC(=O)[C@@H]2C	2356664519	YFVKYLMZTBOJPV-FTWLFHFGSA-N	266.337	1.813	30	1	CDEF	
O=C(CCNC(=O)c1cc2c(cn1)[nH]c1ccccc12)NO	210728649	KVRADFWTOBPNSF-UHFFFAOYSA-N	298.302	1.341	30	1	CDEF	
O=C(O)CC[C@@H](/N=C/c1c[nH]c2ccccc12)C(=O)O	40973731	DOXULYNRJBLVIJ-GGNJANJASA-N	274.276	1.905	30	1	CDEF	
C=C[C@@H]1[C@H]2C=C(C(=O)O)C[C@]1(NC)c1ccc(=O)[nH]c1C2	40937253	WGXNRDCZCRXOMJ-YRXQGLPXSA-N	286.331	1.179	30	1	CDEF	
CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CC(=O)NCCO	40379813	YOFPTBKZMZZTOI-OPVGQWETSA-N	251.326	1.213	30	1	CDEF	
O=C(NO)c1ccc(-c2cnc3[nH]cncc2-3)cc1	1772635649	LROQWHSUKBAPKO-UHFFFAOYSA-N	254.249	1.696	30	1	CDEF	
NC(N)=NC(=O)c1ccc(-c2c(F)cccc2F)o1	13642712	AUONWCANWHHEEK-UHFFFAOYSA-N	265.219	1.638	30	1	CDEF	
C=C(C)[C@H](O)Cc1c(O)cc(OC)c2ccc(=O)oc12	14618097	LKPOXZGIKOMCEB-LLVKDONJSA-N	276.288	1.987	30	1	CDEF	
Nc1nc(Cl)c(/C=N\O)c(NCC2(CO)CCC2)n1	17258579	UXBBHBPPLDBNCB-TVPGTPATSA-N	285.735	1.095	30	1	CDEF	
C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)C(=O)C[C@@H]3O[C@]3(C)[C@@H]21	2356514223	AWOKZHPIYYRPJI-PUNIZKATSA-N	264.321	1.711	30	1	CDEF	
C=C(C)C[C@@H]1C(=O)[C@@H](O)CC(C)=C[C@H](OC)C=C1CO	2356718711	DQOGXWZWFMMBQR-KKUMJFAQSA-N	280.364	1.783	30	1	CDEF	
O=C(CC(=O)N1CCC(Cc2ccccc2)CC1)NO	35276563	RTZXDQXWRRIVET-UHFFFAOYSA-N	276.336	1.363	30	1	CDEF	
CC1=CC(=O)C([C@@]2(C)[C@H](O)CC(=O)C2(C)C)=CC1=O	44418464	DBTMIHPJDPGOCQ-HIFRSBDPSA-N	262.305	1.377	30	1	CDEF	
C=C1CC[C@@H]2[C@H](C)C(=O)O[C@H]2[C@@H](O)[C@@]2(C)CC[C@@H]1O2	45097270	XJRRUWSFQFWDFM-ZBIBNXQESA-N	266.337	1.813	30	1	CDEF	in-man
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@H]1[C@@H](O)CC(=O)[C@@]12C	238740812	WFMZXKFPRCNRAW-RUGIBXIASA-N	264.321	1.470	30	1	CDEF	
O=C(/C=C/N1CCc2c[nH]nc2C1)c1ccccc1O	98208347	JCKBNTULKLTRHY-SOFGYWHQSA-N	269.304	1.870	30	1	CDEF	in-vitro
COc1nc(C)nc(/N=C/c2cccc([N+](=O)[O-])c2)n1	96932894	YZBMQFPFLUGFMX-NTUHNPAUSA-N	273.252	1.847	30	1	CDEF	
C[S@](=O)c1ccc(NC(=O)[C@H](C#N)C(=O)C2CC2)cc1	169714959	HODJUNLDOQWOKF-ODXCJYRJSA-N	290.344	1.481	30	1	CDEF	
Cc1ccsc1C/N=C1/Cc2nc(N)[nH]c(=O)c2N1	27758278	CXJSIFRXZHWNNH-UHFFFAOYSA-N	275.337	1.289	30	1	CDEF	
CC(C)=C1C[C@]2(C)C(=CC1=O)CC[C@H](O)[C@@H]2CO	2356383095	AIXQTGFSNZUXLM-KCQAQPDRSA-N	250.338	1.992	30	1	CDEF	
COC(=O)/N=C1\N[C@@H](c2ccc([S@](C)=O)cc2)CN1C	27714853	YOBSEILYNSHEBC-BIBXISHDSA-N	295.364	1.123	30	1	CDEF	
COC(=O)[C@]1(C)C=CC2=C(O1)C(=O)c1ccccc1C2=O	29134741	UILZGGHEZCVBMZ-INIZCTEOSA-N	284.267	1.838	30	1	CDEF	
CC/C=C(\C)C(=O)C[C@H](O)CC1CC(=O)NC(=O)C1	49035145	BAEGAMYPGYGYRE-VCFDLTMXSA-N	267.325	1.106	30	1	CDEF	
O=[N+]([O-])c1cccc(C#Cc2nnn3c2CCC3)c1	96907576	KSMKEMKKDMXPIS-UHFFFAOYSA-N	254.249	1.532	30	1	CDEF	
CNc1nc(NC2(C#N)CCCCC2)nc(N(C)C)n1	96924107	CWKWJZRPKWFYEB-UHFFFAOYSA-N	275.360	1.618	30	1	CDEF	
CCC/C=C/[C@H]1C=CC(=O)[C@H](O)[C@H]1C(=O)[C@@H](C)O	1857617690	IEIDOBRKKCUFLS-CZWNVGJOSA-N	252.310	1.025	30	1	CDEF	
CC(C)=C1C(=O)C=C2CC[C@@H](O)[C@H](C)[C@@]2(C)[C@H]1O	1772491019	NWZKOCPFFSDCBI-OCVOHJKQSA-N	250.338	1.990	30	1	CDEF	
C=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C	13585448	SPZKJZJNPQNEKT-BMIGLBTASA-N	260.289	1.456	30	1	CDEF	biogenic
C=C[C@@H]1CN(CC(=O)OC)S(=O)(=O)c2ccccc21	13661100	CEVSWUALZQGZCA-SNVBAGLBSA-N	281.333	1.134	30	3	CDEF	
CC(=O)NCCSC(=O)/C=C/c1ccc(O)cc1	13677767	XGKVJCODKPDCBE-QPJJXVBHSA-N	265.334	1.801	30	1	CDEF	
C#Cc1ccc([C@@]2(c3ccccc3)NC(=O)NC2=O)cc1	13809305	OLLQMBQGLMFUIZ-QGZVFWFLSA-N	276.295	1.751	30	1	CDEF	
C#CC#C[C@@H](OC(C)=O)c1cccc(OC)c1C(=O)OC	14502428	PMHQPEQGSYZDCV-CYBMUJFWSA-N	286.283	1.723	30	1	CDEF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)C[C@@]2(C)O[C@H]2C=C1	2356475748	ONZHLSDGQAUGQF-CDWXYHGHSA-N	264.321	1.589	30	1	CDEF	
CC1=C(N2CC2)C(=O)C(Cc2ccccc2)=C(N2CC2)C1=O	101467593	KYLOJSRXDLKPLG-UHFFFAOYSA-N	294.354	1.540	30	1	CDEF	
N#Cc1ccccc1Cn1cccc1/C(O)=C/C(=O)C(=O)O	101031430	JYAQXUBBBANJBQ-ZSOIEALJSA-N	296.282	1.961	30	1	CDEF	
O=C(CCC[C@H]1CC(C(=O)NO)=NO1)Nc1ccccc1	64475312	UEAYJSWSIWVBEA-NSHDSACASA-N	291.307	1.446	30	1	CDEF	
CC=CC#CC#CC#CC=C[C@@H](CO)OC(=O)C(C)C	2356529779	RFSVINRTVSTZCD-INIZCTEOSA-N	270.328	1.689	30	1	CDEF	
CC(C)=CCCC(C)=C1C[C@H](O)[C@](C)(O)[C@H](O)C1=O	2356550381	NLHKOAOSUWNDDM-CFVMTHIKSA-N	268.353	1.495	30	1	CDEF	
CC=C(Cl)[C@]12O[C@]1(Cl)C(=O)C=C(OC)[C@H]2O	2356690941	REDDCMGYPGBKPN-OPRDCNLKSA-N	265.092	1.307	30	1	CDEF	
CC(C)C[C@@H](NC(=O)c1ccc(O)cc1)C(=O)NCC#N	82061252	FSPKJKAFAMYCGW-CYBMUJFWSA-N	289.335	1.176	30	1	CDEF	
COc1cccc(C(=O)/C=C/c2ccc3c(c2)B(O)OC3)c1	195519051	HLGHKDGEGPZPGC-SOFGYWHQSA-N	294.115	1.809	30	1	CDEF	
N#C[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(=O)c1cccnc1	95897686	JCKKVKUGKSXOLZ-XHSDSOJGSA-N	293.326	1.574	30	1	CDEF	
C=C1CC[C@H](O)[C@@]2(C)C[C@H](O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	238750448	SDBHSYNLYKOZEJ-JSXSYOHWSA-N	264.321	1.182	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(C(=O)C=CN(C)[C@@H]1C)[C@@H](C2)C3=O	587434540	ANEAOBQRULQIGT-CIBPLQMKSA-N	299.326	1.598	30	1	CDEF	
COC(C[C@@H]1O[C@@H]1C(=O)COCc1ccccc1)OC	13879084	RJAOZECOXVGCNY-DZGCQCFKSA-N	280.320	1.549	30	3	CDEF	
CC(C)C(=O)[C@@H]1C[C@](C)(O)C2=C([C@H]1O)[C@H](C)CC2=O	2356626738	HSKFMRHLLSXFBY-IOWHJBRQSA-N	266.337	1.249	30	1	CDEF	
CC(C)=C1C(=O)C=C2CC[C@H](O)[C@H](C)[C@]2(C)[C@@H]1O	2356719075	NWZKOCPFFSDCBI-NDMCHQMPSA-N	250.338	1.990	30	1	CDEF	
CC1(C)CC(=O)C2=C(C1)C(=O)[C@@H]1CO[C@@H]3OC(=O)C[C@]213	2356757002	KUZQNRUYIPMTLI-RPAKXZQJSA-N	276.288	1.161	30	1	CDEF	
C#CCN1CCc2nc3nc(Cl)c(C#N)cc3c(N)c2C1	84632268	MMEHIXBZEXCRJR-UHFFFAOYSA-N	297.749	1.728	30	1	CDEF	
CC(C)NC[C@H](O)COc1cccc2c1C[C@H]1O[C@@H]1C2	139094294	WCWSJGITLZHDSY-APHBMKBZSA-N	277.364	1.290	30	1	CDEF	
CC(C)N(C(=O)[C@]12[C@H]3[C@@H]4[C@@H]1[C@H]1[C@@]2(C#N)[C@H]3[C@]41C#N)C(C)C	254144255	JKMMPESTJKFHEJ-JQVSOZCRSA-N	281.359	1.787	30	1	CDEF	
N=C(N)NN=CC(=O)Nc1ccc(Cl)c(Cl)c1	299812849	BCJCXCJVGYRXAD-UHFFFAOYSA-N	274.111	1.401	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cc[nH]c(=N)n1	587910546	HFSIRVHZYLBHQM-UHFFFAOYSA-N	259.696	1.951	30	1	CDEF	
COc1ccc(Cl)cc1C#C/C(=C/C(=O)O)C(=O)O	587899171	VHSVARXNBYCGAV-CLFYSBASSA-N	280.663	1.796	30	1	CDEF	
C[C@]1([C@@H]2CO2)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963220835	FOLXREOHWODEKV-YCPHGPKFSA-N	284.315	1.448	30	1	CDEF	
CN(CC#N)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O	1857757465	HEBXPFKBUZJXJP-UHFFFAOYSA-N	286.247	1.444	30	1	CDEF	
CC1=C[C@H](O)[C@]2(CC1=O)O[C@H](C(C)(C)O)CC[C@H]2C	169673066	RKRAOWOJOXTRHS-GVUJHPQVSA-N	268.353	1.591	30	1	CDEF	
C=C1[C@H]2C[C@H](C[C@H]1O)[C@@]2(C)C[C@@H](O)C=C(C)C(=O)O	2356324712	TZBDOZMYJQQLLN-WPLOAARJSA-N	266.337	1.732	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3CC[C@@](C)(C[C@@H](O)[C@H]12)O3	2356330712	UNFXEPQRIHJERL-GYJLRNAKSA-N	266.337	1.813	30	1	CDEF	
Nc1cc[n+](CC(=O)c2ccc3c(c2)OCCO3)cc1	3321702	PHCTVAYFSQQXRW-UHFFFAOYSA-O	271.296	1.210	30	3	CDEF	
COCOc1cc(OC)ccc1C/C(=N/O)C(=O)OC	6483089	MRTGZYFXMVIPKN-KAMYIIQDSA-N	283.280	1.224	30	1	CDEF	
Cc1nn(C)c2c1C(c1cccc(C#N)c1)=NCCN2	28101812	YNEOQDUWWUFZIW-UHFFFAOYSA-N	265.320	1.863	30	1	CDEF	
C/C(=N\NC(N)=S)C1[C@H]2[C@H]3C[C@@H]4[C@@H]5C[C@H]([C@@H]1[C@H]35)[C@H]24	195501146	ALFWJIDUOABPHT-YMGFVCTISA-N	261.394	1.590	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)C/C=C(\C)C[C@@H](O)[C@@H]12	238742003	WTCGFIKYXVUXSH-KVQGBWCQSA-N	264.321	1.492	30	1	CDEF	
C[C@]12COS(=O)(=O)CC1=C(c1ccc(F)cc1)C(=O)O2	169343914	ISGPYYXRPWGECG-ZDUSSCGKSA-N	298.291	1.255	30	1	CDEF	
CC1=C[C@H]2[C@H](CC1=O)[C@@](C)(O)CC[C@H]2[C@H](C)CO	2356323233	AUAYNTTZEATGKB-JYKNGBAOSA-N	252.354	1.927	30	1	CDEF	
COc1ccc(C[C@@H]2NC(=O)/C(=C(/C)O)C2=O)cc1	103199437	XDWQENLNDRICOV-LCFDYFRESA-N	261.277	1.137	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@](C)(O)C3=CC[C@](C)(O)[C@@H]3C[C@H]12	66251169	SKXYOUKPVUIPFP-FWTMIXAASA-N	264.321	1.326	30	1	CDEF	
COC[C@@H]1C(=O)O[C@@H]2CC(C)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@H]21	2356607696	NJXSWQXKMKLHDG-YNNRSFFJSA-N	296.363	1.439	30	1	CDEF	
C=C(C)C=C=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]23O[C@H]3[C@H]1O	2356794790	LLRPKSSOCRSQLN-UHCCJIDPSA-N	278.348	1.475	30	1	CDEF	
N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NO	35075546	RWKNSFIDNNELKM-AWEZNQCLSA-N	256.305	1.729	30	1	CDEF	
COC[C@@H](NC(C)=O)C(=O)NCc1ccc(N=[N+]=[N-])cc1	45255065	KCICITJABMBMFX-GFCCVEGCSA-N	291.311	1.396	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C)C[C@H](O)[C@]3(CO)O[C@@H]3C[C@@H]12	238785011	YRFJFVZZYRWHRF-FSKVPOERSA-N	252.354	1.880	30	1	CDEF	
CS(=O)(=O)c1ccc2[nH]c([C@H]3CCOC3)c(C#N)c2c1	587650879	WIQOBBCBVCSFDO-VIFPVBQESA-N	290.344	1.947	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(CCNC[C@H]1C#N)[C@@H](C2)C3=O	587438787	IABNSVNDZPTPIZ-XAGWURHQSA-N	284.315	1.314	30	1	CDEF	
C#C[C@@H]1CCCC[C@H]1OC[n+]1ccn(C)c1CN=O	169713030	JTMFHKALSGSKSO-CHWSQXEVSA-N	262.333	1.745	30	1	CDEF	
COc1ccc2cc(CC3=NO[S@](=O)N3)ccc2c1	40688956	KPGGPIJGGNRTSY-LJQANCHMSA-N	276.317	1.903	30	1	CDEF	
Cn1ncnc1N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	3783424	YKSCGFMMCRZHKB-OLZOCXBDSA-N	299.334	1.372	30	1	CDEF	
C[C@H]1C[C@@H](C(=O)/C=C\O)[C@]2(O)C(=O)[C@H](C)CC[C@H]12	103024252	VMMWLVMRFUGDKT-ORYZHBFESA-N	252.310	1.630	30	1	CDEF	
C=C[C@@H]1CC(C)(C)[C@H](O)C1=C(CO)[C@@H]1COC(=O)C1	2356473456	GJTQTWXAJMBHSP-ISTVAULSSA-N	266.337	1.431	30	1	CDEF	
COC[C@@H]1C(=O)O[C@@H]2C[C@H](C)C3=C(C)C(=O)C[C@@H]3[C@H](O)[C@@H]21	2356648464	BTQVKYAQRLHKAN-WOCBEVHMSA-N	294.347	1.097	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)O[C@H]3/C=C\C3=C[C@@H](OC3=O)[C@H]12	238751621	DRUYMRSAKYIRAE-ORTLFNGBSA-N	274.272	1.053	30	1	CDEF	
O=C(CS[C@@H](c1ccccc1)P(=O)(O)O)NO	96284898	IKUWJQAZPLAXHU-VIFPVBQESA-N	277.238	1.102	30	1	CDEF	
C=C(C)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C	143959765	MKCFRAZLNSLMQZ-HBNTYKKESA-N	255.314	1.563	30	1	CDEF	
CC(C)=CC(=O)C[C@H](C)[C@@H]1C[C@H](O)[C@](C)(O)[C@@H]2O[C@@H]12	257659558	YFDIAFVTFRYMNI-SVJDTZHWSA-N	268.353	1.447	30	1	CDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C(C)/C=C\[C@@H]3O[C@@]3(C)C[C@@H](O)[C@H]12	1772569663	XTYQOHXCXBVUDL-WKDUZQSVSA-N	262.305	1.509	30	1	CDEF	
CCCC[C@@H](CC)COCCCNC(=O)C(=O)NO	13439915	QXLUKDZXPBRJKE-LLVKDONJSA-N	274.361	1.231	30	1	CDEF	
C=C[C@]1(C)C[C@]2(O)CC(=O)C(O)=C2C[C@@H]1C(=C)C(=O)OC	2356667868	TXXNMPWFTLQVBV-UHNFBRDESA-N	292.331	1.834	30	1	CDEF	
N#Cc1cc2cc3c(cc2nc1SCC(N)=O)OCO3	39980861	HCPRSEWUZDUPLA-UHFFFAOYSA-N	287.300	1.413	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(C)/C=C/[C@@H]3O[C@@]3(C)C[C@@H](O)[C@@H]12	138908668	XTYQOHXCXBVUDL-KCBQXQQJSA-N	262.305	1.509	30	1	CDEF	
CC[C@H]1O[C@H]1C#CC(=O)c1ccc(/C=C\C(=O)OC)o1	86004128	FRIBCHAVILXSND-CMKQMZPSSA-N	274.272	1.829	30	1	CDEF	endogenous,in-man
C=C1CC[C@H]2O[C@@]2(C)C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]1O	238735448	CDCBAZFKYUWUJE-OKWIKPQFSA-N	264.321	1.733	30	1	CDEF	
C/C=C/C#CC#C/C=C/C=C\[C@H](O)CCOC(C)=O	238761034	UMIDUSJZZKFUNM-XFRHXPAUSA-N	258.317	1.996	30	1	CDEF	
N#Cc1nc2nc(CCc3cccc(O)c3)[nH]c2nc1C#N	586896044	HIIOXYXASPNMMY-UHFFFAOYSA-N	290.286	1.587	30	1	CDEF	
CC1=CC(=O)C2=C(C)CC[C@H]3[C@H](C)C(=O)O[C@H]3[C@@]12O	13325169	HRDKPHGABXKGQR-UOJCWERNSA-N	262.305	1.535	30	1	CDEF	
O=[N+]([O-])c1cccc(C#CCO/N=C2\CN3CC[C@@H]2C3)c1	13780115	CWNABBKUCKBPHJ-UWZWCOGJSA-N	285.303	1.654	30	1	CDEF	
CN1CCN(/C=N/N/C(=C\N=O)c2ccc(F)cc2)CC1	15973666	LZVBPCICOYIDAU-DGIOSINNSA-N	291.330	1.671	30	3	CDEF	
CC(C)C[C@@H](N[P@](C)(=O)c1ccccc1)C(=O)NO	13782649	VERLVIKCRNRVAE-CWTRNNRKSA-N	284.296	1.730	30	1	CDEF	
O=C1C2=Cc3ccccc3O[C@]2(O)Oc2cc(O)cc(O)c21	1648924	MGOCWVNUDPYIGE-INIZCTEOSA-N	298.250	1.795	30	1	CDEF	
Clc1cc(/C=N\NC2=NCCCN2)cc(Cl)n1	64264665	JXVGDWLJRXVJRT-UUASQNMZSA-N	272.139	1.661	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CCC(=O)[C@@H]3[C@@H](OC(C)=O)[C@@H]12	2356438268	YQURDSNGRPRTJQ-DWUJKAKSSA-N	292.331	1.651	30	1	CDEF	
CC(=O)O[C@@H]1C[C@]2(C)C(=CC1=O)[C@H](O)CC[C@@H]2C	2356515637	VALKJGMEKDUNBP-RHBIEUIISA-N	252.310	1.614	30	1	CDEF	
C[C@H]1Cn2c(nc3c2C(=O)C=CC3=O)-c2cccnc21	64475179	PYDPSQIVZPKFCA-QMMMGPOBSA-N	265.272	1.997	30	1	CDEF	
C=C1CC[C@H]2[C@@H](OC(=O)[C@@]2(C)O)[C@H]2[C@@H]1C[C@H](O)[C@H]2C	238750123	QMBKDJABOPPEQF-NJXKZCCBSA-N	266.337	1.262	30	1	CDEF	
CC#CC[C@]1(C(=O)OC)C(=O)NC[C@H]1c1ccccc1	8860390	VDWAGNJFVLEVLC-XJKSGUPXSA-N	271.316	1.473	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](O)CC(CO)=CC[C@@H]12	2356413289	VYHNGQAYWSAIMN-MELADBBJSA-N	264.321	1.494	30	1	CDEF	
COC(=O)[C@@H](C)/N=C1/C(=O)c2ccccc2C(O)=C1O	28529937	WRIVYKREPHMYDN-QJFBIWCHSA-N	275.260	1.670	30	1	CDEF	
C[C@]12C[C@@H]3O[C@@H]3[C@]3(C)C(=O)O[C@H](C=C4COC(=O)C=C41)[C@H]23	2356679595	YESVFYJUFXNDLO-UXZVFIIXSA-N	288.299	1.135	30	1	CDEF	
C=C1OC(=O)c2c(O)cc(OC)c(CO)c2[C@@H]1C	2356769164	XADJGPTUFXXSOG-ZCFIWIBFSA-N	250.250	1.681	30	1	CDEF	
CNC(=S)N/N=C/C=C/c1ccc([N+](=O)[O-])o1	29126793	XENDMSVMBTUJQG-PDGXAJGZSA-N	254.271	1.281	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)CC[C@@H](O)C(CO)=C3C[C@H]12	238735442	AVBWBSWOAGWKBB-QGMIFYJMSA-N	264.321	1.328	30	1	CDEF	
N#Cc1cc(O)cc(-c2nc3cccc(C(N)=O)c3[nH]2)c1	587192009	VVCNHMYEHKZMLH-UHFFFAOYSA-N	278.271	1.906	30	1	CDEF	
N#C[C@H]1CNC(=O)[C@]12CC(=O)c1ccc3c(c1O2)CCCC3	587524844	LZWYNWFRFKMKKC-GTNSWQLSSA-N	296.326	1.539	30	1	CDEF	
C[C@H](/N=C(\NC#N)Nc1cc[n+]([O-])cc1)C(C)(C)C	13600748	IJGFZWWPWOGNOQ-JTQLQIEISA-N	261.329	1.593	30	1	CDEF	
COc1ccc(/C=N/N=C(\N)c2ccncc2)c(O)c1	28570335	HKQYUQLGADEQLW-RQZCQDPDSA-N	270.292	1.535	30	1	CDEF	
CC=CC#CC#CC#CC#C[C@H](COC(C)=O)OC(C)=O	2356492757	CKVSEMPJEZBGHM-QGZVFWFLSA-N	282.295	1.071	30	1	CDEF	
C=C1[C@H](O)C[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)CC(=O)[C@@H]12	2356533453	GEIBYCLALAGPDY-LVIXSWOTSA-N	262.305	1.246	30	1	CDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)CC[C@H]12	257574118	VRHFGDDYTIJYIX-SGOHARFASA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
CC(C)(CO)[C@@H](O)c1nc2cc(C#N)c(C#N)cc2[nH]1	586901986	VCLZCCRTUUEJGF-LBPRGKRZSA-N	270.292	1.358	30	1	CDEF	
C=C1[C@H]2C[C@H]2[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3[C@H](OC)[C@H]12	1772585527	SODAEPLROFKXHO-VQZNSKEZSA-N	276.332	1.795	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CCC=C(CO)CC[C@H]12	2356524366	BAURYGOYSLZFPX-GUIRCDHDSA-N	264.321	1.734	30	1	CDEF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@H](O)[C@]2(C)O[C@@H]2CC1	2356529925	WNEGXMRSWCAVKI-IJPHXGJKSA-N	266.337	1.813	30	1	CDEF	
CC(=O)N[C@@H]1[C@@H](O)c2cc(C#N)ccc2OC1(C)C	29388770	XDUVODFCJAFHFK-QWHCGFSZSA-N	260.293	1.267	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)C[C@H]12	42887586	BPUNWVGCTMEMKQ-XNPDFKGTSA-N	266.337	1.262	30	1	CDEF	
CC(C)(CO)[C@@H](O)c1nc2cc(Cl)nc(C#N)c2[nH]1	586901511	REKHEBHNACQLRT-JTQLQIEISA-N	280.715	1.535	30	1	CDEF	
Cc1c(O)ccc2c1[C@@H](c1ccc(C#N)o1)N[C@H](C(=O)O)C2	963506991	GWNUWXNSGQSVDK-XHDPSFHLSA-N	298.298	1.854	30	1	CDEF	
COC(=O)COc1ccc(/C=C/C(C)=O)cc1OC	1772571575	WRIYMQJUGAVBLM-SNAWJCMRSA-N	264.277	1.849	30	1	CDEF	
O=C(CN1Cc2c(Cl)cccc2NC1=O)NO	13530591	OMZKWXAFDODBPH-UHFFFAOYSA-N	255.661	1.193	30	1	CDEF	
C=CCCCCC(=O)N[C@H]1CN(C(=O)CCCC)C1=O	169325317	KEVZKLSYNBQNMQ-LBPRGKRZSA-N	280.368	1.777	30	1	CDEF	
CCN(CC)C(=S)N/N=C/c1cc(OC)ccc1O	1645143	VCCRJRGPJNJTDH-NTEUORMPSA-N	281.381	1.951	30	1	CDEF	
CCC1([C@@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CCCC1	28466069	GUYQTMZLQWXYGS-VOAKCMCISA-N	261.369	1.797	30	1	CDEF	
C=C1C=C[C@H]2[C@H](CC[C@@H](C)[C@H]2O)[C@@H]1C(=O)CCO	2356593021	VERHFCHINWYQLU-CYHVGBIXSA-N	250.338	1.703	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(C(=O)C[C@@H](C)O)=CC[C@@H]12	2356774713	CZMFDZNSEYDGKS-OPGJCSGMSA-N	264.321	1.781	30	1	CDEF	
CC1=C2C(=O)C[C@H](C)[C@@H]2C[C@]2(O)[C@H](C)C(=O)O[C@@H]2C1	138773686	VAFHCBUSDARPCD-REIPDPRJSA-N	264.321	1.614	30	1	CDEF	
C[C@H]1CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(CO)=CC(=O)[C@@H]12	141039291	CELTXMYQSVBGOH-LYYFPSJCSA-N	264.321	1.328	30	1	CDEF	
N#C[C@]12CC[C@H](O)C3=CO[C@H](Cc4ccc(O)cc41)[C@@H]32	96917434	KRCBOZYHAALRCD-ZJIFWQFVSA-N	269.300	1.763	30	1	CDEF	
CSCCOC(=O)C([N+]#N)=C1C=CC(=[N+]([O-])O)C=C1	377841242	MKVFZKGAJSPQCE-UHFFFAOYSA-N	282.301	1.466	30	1	CDEF	
N#Cc1ncc(-c2nc3c(O)nc(S)nc3[nH]2)s1	587021674	KABCTAJLAZZLKN-UHFFFAOYSA-N	276.306	1.342	30	1	CDEF	
CC(=O)Nc1ccc(C(=O)N2CCC[C@H]2C#N)c(F)c1	1857557604	GOEVNHOUEZFLEC-NSHDSACASA-N	275.283	1.912	30	1	CDEF	
COC(C[C@H]1O[C@H]1[C@@H](O)COCc1ccccc1)OC	13879074	IKXIJQLLZLAPIQ-GUTXKFCHSA-N	282.336	1.341	30	3	CDEF	
COc1cccc2c1NC[C@@H]1CC(C(C)=O)=CN1C2=O	169308028	LCCQQLMYXVRWOK-NSHDSACASA-N	272.304	1.808	30	1	CDEF	
CCn1nc2c(c1Cc1ccccc1)C[C@H](N)C(=O)N2O	166324220	VRCGFKBFAAAERR-LBPRGKRZSA-N	286.335	1.099	30	1	CDEF	
CC(=O)NCC(/C=C1\CCCC[C@H]1[N+](=O)[O-])=N\O	27215540	MWCXEXZNXVAEJM-BRIOFDIYSA-N	255.274	1.098	30	1	CDEF	
C=C1C(=O)[C@@]2(C(=O)Nc3ccc(OC)cc3)C=CC(=O)[C@@H]1C2	53296566	PDJKWJPTTIDDAG-CXAGYDPISA-N	297.310	1.904	30	1	CDEF	
COC1=CC(=O)OC1=C(C)C[C@@]1(C)OC=C(C)C1=O	2356325581	YPBGTCAQZMUIQD-CQSZACIVSA-N	264.277	1.999	30	1	CDEF	
CC#CC#CC#CC=C[C@@H]1OCCC[C@@H]1OC(C)=O	2356500558	VMRYKZFDDDKPHZ-HOTGVXAUSA-N	256.301	1.683	30	1	CDEF	
C=C1C[C@H](O)C[C@]2(C)CC[C@H]([C@@](C)(O)CO)C[C@H]12	2356567811	BEVFQWRXZRIPFN-RMEBNNNOSA-N	254.370	1.863	30	1	CDEF	
C=C1CC[C@H](OC(C)=O)[C@@H]2C[C@@]3(O)OC(=O)C(C)=C3C[C@H]12	2356668368	NXENEPNYMZMZCY-UNIGVISCSA-N	292.331	1.856	30	1	CDEF	
C=C(NC(C)=O)c1nc2cc(C#N)c(C#N)cc2[nH]1	587203277	KIZNPDDRVVJZBI-UHFFFAOYSA-N	251.249	1.413	30	1	CDEF	
Cn1c(C#N)ccc1-c1ccc(O)cc1S(C)(=O)=O	1772575158	OQJGGYXNMXINFM-UHFFFAOYSA-N	276.317	1.673	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC)CC(=O)[C@]3(C)[C@@H](O)[C@@H]12	2356374749	FAIKGOKPMORPNZ-JQQSDWJISA-N	294.347	1.095	30	1	CDEF	
CCCN1C(=O)[C@@H]([C@@H](C#N)C(=O)O)c2cc(F)ccc21	100947675	FUJWUAMYRYTGGQ-ZYHUDNBSSA-N	276.267	1.890	30	1	CDEF	
CC1(C)OC2=C(C(=O)c3ccccc3C2=O)[C@@H]2O[C@H]21	101545764	STGAGSZHQWTSQD-UONOGXRCSA-N	256.257	1.896	30	1	CDEF	
CCOC(=O)C1=C(Nc2ccccc2)O[C@H](C)C1=O	100810759	RVPZZPVQLNECGB-SECBINFHSA-N	261.277	1.861	30	1	CDEF	
NC(=O)[C@H](Cc1ccccc1)/[N+]([O-])=C/c1ccccc1	26959410	SRKCQPSVAVWEAU-BRYHAGSVSA-N	268.316	1.712	30	1	CDEF	
C=CCC=C[C@H](O)[C@@H](O)CC=CC#CC#C[C@@H](O)C=C	2356520606	SCTDUGHJAGIOSM-ULQDDVLXSA-N	272.344	1.341	30	1	CDEF	
O=C1C=C[C@]2(O)CCN(C(=O)C=Cc3ccccc3)[C@@H]2C1	2356634502	GIDUMOBEKYKEKW-WBVHZDCISA-N	283.327	1.561	30	1	CDEF	
CCCCCC[C@@H]1O[C@@H]2C3=C(O[C@@H]2[C@@H]1O)[C@H](O)CCC3=O	49088438	NZILGJJOROLVAH-VUBORPHZSA-N	296.363	1.462	30	1	CDEF	
Cc1cccc(C(=O)NOCCCCCC(=O)NO)c1	95594315	BAKKPDUWEXRTIN-UHFFFAOYSA-N	280.324	1.722	30	1	CDEF	
C=C1CC[C@@H]2[C@H](C)C(=O)O[C@H]2[C@@H](O)[C@@]2(C)CC[C@H]1O2	257621408	XJRRUWSFQFWDFM-FSTWUICMSA-N	266.337	1.813	30	1	CDEF	endogenous,in-man
COc1ccc([C@H](CCC(=O)NO)P(=O)(O)O)cc1	299818679	AEDDLQQMYHWTLI-JTQLQIEISA-N	289.224	1.200	30	1	CDEF	
COc1cc2c3c(c1)O[C@@]1(C(=O)C=CN(C)[C@H]1C)[C@@H](C2)C3=O	587434542	ANEAOBQRULQIGT-YALKKGATSA-N	299.326	1.598	30	1	CDEF	
COc1ccc(Cl)cc1C#Cc1cnn(CO)c1	587909215	MHTIMGQUEPIQJI-UHFFFAOYSA-N	262.696	1.895	30	1	CDEF	
C=C1CC[C@@H]2C(CO)=C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]12	2356448422	CTAQXKWUCCXTQJ-TYNCELHUSA-N	262.305	1.453	30	1	CDEF	
CCCCN(/N=C/c1ccccc1)/C(N)=N/[N+](=O)[O-]	103171361	FMHHXSFBJGGHMH-GXDHUFHOSA-N	263.301	1.629	30	1	CDEF	
NC1=C(Br)C(=O)c2cccnc2C1=O	103269685	HMERIDRZXRVXIZ-UHFFFAOYSA-N	253.055	1.026	30	3	CDEF	
C=C(C(=O)c1ccc(Cl)cc1)N1C(=O)C=NC(=O)[C@@H]1C	29306312	KFPRQADUFQGBRO-VIFPVBQESA-N	290.706	1.865	30	1	CDEF	
CNC(=O)[C@H](C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2[C@H]1O	105477402	WPSYMGHWDCYYQT-MQQVQZDOSA-N	277.364	1.601	30	1	CDEF	
CC1=C[C@@]2(CC1=O)[C@@H](O)[C@H](C(C)C)C[C@@H](O)[C@H]2C	2356323550	CQHIKNARIFUQLX-MIBAYGRRSA-N	252.354	1.926	30	1	CDEF	
C/C(=N\N=C(/S)NCc1ccccn1)c1cccnn1	26978638	JHNOQUJWTGGUOM-LICLKQGHSA-N	286.364	1.671	30	1	CDEF	
CC1=CC(=O)[C@H]2C(C)(C)C[C@@H](O)C[C@]2(C)[C@@]1(O)CO	49033584	MMMVWBXLRFTTSV-UEEZHKSASA-N	268.353	1.042	30	1	CDEF	
C=C1C(=O)O[C@H](C2=C(C)[C@@H](OC)CC2=O)[C@H]1CCC(C)=O	96085488	YMBVLYVGHGDKHO-WHOFXGATSA-N	292.331	1.758	30	1	CDEF	in-vitro
N#Cc1ccc(OCc2nc3c(O)ncnc3[nH]2)cc1	587190466	LBNBREZEIYTXSJ-UHFFFAOYSA-N	267.248	1.509	30	1	CDEF	
N#Cc1cnn2c1[nH]c(=O)c1ccc(C(F)(F)F)nc12	1772631921	IPVYPLVLJJSZFX-UHFFFAOYSA-N	279.181	1.461	30	1	CDEF	
C=C1C(=O)O[C@H]2C=C(C)[C@H]3[C@@H](O)C[C@@](C)(O)[C@@H]3C[C@@H]12	15059387	VNPALOJXXXSTCR-WBWNACRCSA-N	264.321	1.182	30	1	CDEF	biogenic,in-vitro
N#Cc1cccc(N2C[C@@H]3N=C(c4ccccn4)O[C@@H]3C2)c1	169296609	UDDKMAVCHONARO-JKSUJKDBSA-N	290.326	1.987	30	1	CDEF	
CCc1ncnc2cc(OC[C@H]3CO3)c(OC)cc12	1576439	ZTWHHVCHUZUNBI-SECBINFHSA-N	260.293	1.978	30	1	CDEF	
C=CCOC1=C(OCC=C)[C@@H]([C@H]2COC(C)(C)O2)OC1=O	1646919	NUEFTURFZQMGGL-GHMZBOCLSA-N	296.319	1.680	30	1	CDEF	
CC(C)(O)[C@H]1CC[C@@]2(C)C=CC(=O)C(CO)=C2C1	2356399520	YAZSZCYPPHOKJR-BONVTDFDSA-N	250.338	1.992	30	1	CDEF	
CO[C@@H]1C=C(C)C[C@]2(O)OC(=O)C(C)=C2C(=O)C[C@H](C)C1	2356401500	HUMMQJKQFLFFLC-ABYOOWDOSA-N	294.347	1.899	30	1	CDEF	
CC1(C)C[C@@H]2C3=C(CO)C(=O)C[C@]3(C)[C@H](O)[C@@H]2C1	2356324350	QJAIMGJBAMBCNO-OUXRHDKJSA-N	250.338	1.681	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@H](C=O)C[C@H](O)[C@H](O)[C@@H]2C	100778945	YIGYYGXJIDAEOF-GXYBRJDSSA-N	252.354	1.926	30	1	CDEF	endogenous,in-man
O=C1C=CC=C/C1=C1/C[C@H](C(=O)NCc2ccco2)ON1	100592341	YOYYUUHRBWROSO-GCZGRYASSA-N	286.287	1.139	30	3	CDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C)C[C@H](O)[C@@H]12	33955140	BLDTUWFMPJJRPR-SBPCBFMRSA-N	264.321	1.494	30	1	CDEF	
C=C(C)[C@@H]1CC[C@@]2(C)OC3=C(C[C@@H]12)C(=O)[C@H](O)C[C@@H]3O	238770792	XXEZBUQSFPDVPL-SXBWXJKFSA-N	278.348	1.716	30	1	CDEF	
C=CC[C@@H]1NS(=O)(=O)OC[C@H]1Cc1ccccc1	12466309	SAKNGEBUOGYFFY-OLZOCXBDSA-N	267.350	1.655	30	3	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@@H](C)[C@@H](O)C[C@H]3O	169646383	SAODDFTVLOJHHI-WBIWFFSWSA-N	264.321	1.182	30	1	CDEF	
Cc1ccnc(/C(N)=N/NC(=S)N2CCCCCC2)c1	103237873	PSNQDMQNTQIGRU-UHFFFAOYSA-N	291.424	1.761	30	1	CDEF	
C#CC[C@H](OC[n+]1ccn(C)c1/C=N/O)c1ccccc1	27561378	SYRSTAYGZKMMTN-HNNXBMFYSA-O	284.339	1.859	30	1	CDEF	
CNC(=O)C[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O	26978681	QASUAZHMVZXVGM-BXUZGUMPSA-N	274.320	1.310	30	1	CDEF	
[N-]=[N+]=Nc1ncnc2c1ncn2[C@H]1O[C@H](CO)C[C@@H]1F	27523726	RWFNWWAXGHHLIS-VGIXGZPDSA-N	279.235	1.386	30	1	CDEF	
C=C1[C@@H]2C[C@H]3[C@@H](CC[C@H](C)O)[C@@]3(CO)C[C@H]2O[C@H]1O	2356643377	RAWAVFOURLCRGU-ZXHICUEISA-N	268.353	1.056	30	1	CDEF	
C[C@@H]1CC(=CCC2CC(=O)NC(=O)C2)C(=O)[C@H](C)C1	2356761134	KWDFWSRTWRWCPS-VHSXEESVSA-N	263.337	1.991	30	1	CDEF	
CC1=C2C[C@]34O[C@]3(C)C[C@@H]3N[C@]34[C@H](C)C[C@@H]2OC1=O	2356795425	LZWWEWXPJDKRIW-XZQYJMSLSA-N	261.321	1.300	30	1	CDEF	
C#Cc1cccc(NC(=O)c2cn(CCOC(C)=O)nn2)c1	95596125	VBAPBNMJEXEVTL-UHFFFAOYSA-N	298.302	1.075	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@]1(O)C=CC(=O)[C@@]21C	238734433	LLQCRTZROWMVOL-OUFDTPEASA-N	262.305	1.390	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@](C)(O)[C@H]3CC[C@](C)(O)[C@@H]3C[C@H]12	238732843	WSMKPZGGGQUUQW-PWCLGXPMSA-N	266.337	1.406	30	1	CDEF	
CCN=c1scc(C)n1N/C=C1\C=CC(=O)C(O)=C1O	263592103	SPTUCTIZZWVIHE-LJIJPNEGSA-N	293.348	1.673	30	3	CDEF	
O=C(CS)n1ncc2ccc(Cl)cc2c1=O	587654869	PIZVNIHTBDVQER-UHFFFAOYSA-N	254.698	1.620	30	1	CDEF	
COc1cc2c3c(c1)O[C@]1(COC[C@@H]1C#N)[C@@H](C2)C3=O	587427339	DFRBGRYLQPKMTE-ZSGNIPIJSA-N	271.272	1.351	30	1	CDEF	
C=CCNC(=S)N/N=C/c1ccc([N+](=O)[O-])o1	5830709	DUTMRHYPLVDOIJ-IZZDOVSWSA-N	254.271	1.172	30	1	CDEF	
CCC=C(C)C(=O)C[C@@H](O)C[C@@H]1CCC(=O)NC1=O	2356439679	ZMMFJEPVGYCTIN-QWRGUYRKSA-N	267.325	1.106	30	1	CDEF	
CN1[C@@H]2CC(OC(=O)c3c[nH]c4ccccc34)C[C@@H]1[C@H]1O[C@@H]12	100926023	NVYPANNIKFKQTB-KLHDSHLOSA-N	298.342	1.937	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)CC(C)=CCC=C(C)[C@H]2O	2356665310	BPLOXQXQVDZKCP-RQJABVFESA-N	264.321	1.492	30	1	CDEF	
COc1cccc(C#Cc2ccc(S(N)(=O)=O)cc2)c1	72122821	ZNPGUOAVCPGMFY-UHFFFAOYSA-N	287.340	1.742	30	1	CDEF	
C#CCO[P@@](C)(=O)O[C@@H](C(=O)OC)C(F)(F)F	73402721	OEFVRNNHTUIANX-QVHKOIDPSA-N	274.131	1.580	30	1	CDEF	
CCOC(=O)c1ccc(C#C[C@]2(O)CN3CCC2CC3)cc1	40823046	MDVVVQXRYFFKIA-SFHVURJKSA-N	299.370	1.672	30	1	CDEF	
N#CCCN1CCC(n2nnc3cnc4[nH]ccc4c32)CC1	96271468	BSDAVOOPCQRDNA-UHFFFAOYSA-N	295.350	1.858	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@](C)(O)[C@@H]1C[C@@H]3O[C@]3(C)[C@H]21	238749304	VJJWNCDXPAOOIO-PGLCUFALSA-N	264.321	1.423	30	1	CDEF	
C=C1[C@H](O)C[C@H](C(C)C)[C@H]2C=C(C)[C@H](O)C[C@@]12O	238752221	WXNQMZLZSJGARZ-KJWHEZOQSA-N	252.354	1.638	30	1	CDEF	
CC1=C2[C@H](O)[C@H]([C@@H](C)C(=O)N(C)C)CC[C@]2(C)C=CC1=O	5757568	XFKCMNGWFYLFNW-SADCGLOJSA-N	291.391	1.943	30	1	CDEF	
C=C1CO[C@@H]2Oc3ccc(CCC(=O)O)c(O)c3[C@H]12	13480274	STKXUBBSZBYOQM-SMDDNHRTSA-N	262.261	1.798	30	1	CDEF	biogenic,in-vitro
CC1=C[C@]2(CC1=O)[C@H](C)[C@H](O)C[C@@H](C(C)(C)O)[C@@H]2O	2356326408	WTTNXIZAGOHTSS-FHEMJXCISA-N	268.353	1.041	30	1	CDEF	
Cc1[nH]c(-c2csc(N=C(N)N)n2)cc1CN(C)C	27632566	YNFFRTFDOUTRFY-UHFFFAOYSA-N	278.385	1.413	30	1	CDEF	
C=C(C#CC1=C[C@H](O)[C@H](OC)C(=O)[C@@H]1O)CCC=C(C)C	2356671214	RCJFBFLKNJWIDL-UXLLHSPISA-N	290.359	1.538	30	1	CDEF	
C=C[C@H](OC(C)=O)[C@@H]1O[C@@H]1C=C[C@@H]1O[C@@H]1[C@H](C)OC(C)=O	2356711737	UGPWXDHKBYGURJ-AMVLHOOLSA-N	296.319	1.147	30	1	CDEF	
C#CCN1COc2cc3c(cc2C1=O)O[C@H]1CCCN1C3=O	72175572	GANCCPKIMOIKTQ-AWEZNQCLSA-N	298.298	1.066	30	1	CDEF	
CC(=O)C1=CC[C@@H](c2ccccc2)N(S(C)(=O)=O)C1	72137494	DBNSPAYKRCNJFB-AWEZNQCLSA-N	279.361	1.908	30	3	CDEF	
O=[S@@]1NC(Cc2ccc3c(c2)CCCC3)=NO1	40504762	CTCUFEMMHSNBBW-QGZVFWFLSA-N	250.323	1.620	30	1	CDEF	
C=C[C@@]1(C)COC(=O)[C@@]1(O)C(=O)/C=C(/O)c1ccccc1	238751531	BHPIIQWXAQWASX-YQOCHDBPSA-N	288.299	1.635	30	1	CDEF	
C=C1CCN([C@H](C)C(=O)O)S(=O)(=O)c2ccccc21	13661085	CUXLVVLQGBWQSR-SNVBAGLBSA-N	281.333	1.567	30	3	CDEF	
C#CCn1c(=O)[nH]c2nc(C3CCCCC3)[nH]c2c1=O	13833549	UEWFINIORGZRKR-UHFFFAOYSA-N	272.308	1.094	30	1	CDEF	
CCOC(=O)[C@@H](Sc1ncc(C#N)c(N)n1)C(C)C	415286	WKUKAYUIRIZZPI-VIFPVBQESA-N	280.353	1.610	30	3	CDEF	
C[C@]12CC[C@@H]3O[C@]3(C)[C@@H]1CC1=C(CO)C(=O)O[C@@H]1C2	2356414333	UGCPKLPTHVFLMC-GGUBGCTKSA-N	264.321	1.568	30	1	CDEF	
C=CCNCC(=O)Nc1ccc(C2=NNC(=O)CC2)cc1	27886765	WXOUITVBLFTQHS-UHFFFAOYSA-N	286.335	1.015	30	1	CDEF	
C=CC(CC)(CC)[C@@H](N)C(=O)N1[C@H]2C[C@H]2C[C@@H]1C#N	28466675	FBNJTCGTBDCXNZ-NDBYEHHHSA-N	261.369	1.819	30	1	CDEF	
N=C(N)Nc1ccc(Cl)c([C@H](CS)C(=O)O)c1	28897530	DDXTYELBFUMBFH-ZETCQYMHSA-N	273.745	1.743	30	1	CDEF	
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)CC[C@@H]1O	2356748048	PPCUPSGMDOTIMV-XUXIUFHCSA-N	264.321	1.492	30	1	CDEF	
CCCCC#Cc1cc2cn(COCCO)c(=O)nc2o1	28471432	XYBZJPVWYHMOFY-UHFFFAOYSA-N	290.319	1.498	30	1	CDEF	
CC1=C[C@H](C)CC(=CC[C@H](CC(N)=O)CC(=O)O)C1=O	2356785525	AHXIORXJXVMBQC-GXSJLCMTSA-N	279.336	1.824	30	1	CDEF	
COc1cccc(NC(=O)/N=C2\N=C(O)CN2C)c1	49937595	VVSYKPWWZACODP-UHFFFAOYSA-N	262.269	1.485	30	1	CDEF	
C[C@H](S)[C@H](Cc1ccccc1)C(=O)NCC(=O)O	13861158	WMSNQEDFXILECN-ONGXEEELSA-N	267.350	1.364	30	1	CDEF	
Cc1cc(N[C@H](CCCCN)C(=O)NO)cc(C)c1F	64539055	PPILARRFYWPQLF-GFCCVEGCSA-N	283.347	1.857	30	1	CDEF	
C=C[C@@]1(C)COC(=O)[C@@]1(O)C(=O)C=C(O)c1ccccc1	2356518000	BHPIIQWXAQWASX-HOTGVXAUSA-N	288.299	1.635	30	1	CDEF	
CCCCCC=CC1=C(CO)C(=O)[C@@H]2O[C@H]2[C@H]1O	2356520993	GTZSDAILXWXHGN-UBHSHLNASA-N	252.310	1.123	30	1	CDEF	
CC1(C)[C@H]2CC[C@]3(CO3)[C@@H](CO)[C@@]2(C)CC[C@H]1O	2356595045	QNETVHSPKRWWRI-MIBAYGRRSA-N	254.370	1.961	30	1	CDEF	
C=C(C)[C@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1C(C)C	2356638630	MKCFRAZLNSLMQZ-AXFHLTTASA-N	255.314	1.563	30	1	CDEF	
C=C[C@H](OC(C)=O)[C@@H]1O[C@@H]1C=C[C@@H]1O[C@H]1[C@H](C)OC(C)=O	2356711738	UGPWXDHKBYGURJ-JRLDKNDUSA-N	296.319	1.147	30	1	CDEF	
O=C(NO)c1ccc(C(=O)NCc2ccccc2)cc1	33976425	TUFKQRHNFPOOSZ-UHFFFAOYSA-N	270.288	1.736	30	1	CDEF	
CCOC(=O)[C@@H]1C(=O)C=C(c2ccccc2)[C@@H](C)N1C	36177704	XDFYRRGTGGLWGP-ABAIWWIYSA-N	273.332	1.905	30	1	CDEF	
O=C(CC(=O)NCCCCc1ccccc1)NO	35275938	KQMYHMXKHYYUDY-UHFFFAOYSA-N	250.298	1.021	30	1	CDEF	
N#C/C(=N\O)C(=O)NC1CCN(Cc2ccccc2)CC1	149665198	MSBMVQAOYRRANI-NBVRZTHBSA-N	286.335	1.121	30	1	CDEF	
N#Cc1cnc(C(N)=O)c(NCc2cccc(Cl)c2)n1	95594122	WFVRILKOSKDYCG-UHFFFAOYSA-N	287.710	1.713	30	1	CDEF	
O=C1C=C2C[C@@]3(O)COc4cc(O)ccc4C3=C2C=C1O	5945585	MLWIYODOURBGPI-MRXNPFEDSA-N	284.267	1.624	30	3	CDEF	biogenic,in-vitro
CCC1=C(O)C(=O)c2c(O)c(O)c(O)c(O)c2C1=O	15205445	NCFUWNUATANZPH-UHFFFAOYSA-N	266.205	1.110	30	1	CDEF	
O=C1[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C(=O)N1N=C1CCCCC1	169342850	JCNDJRBSMNGKTD-WYUUTHIRSA-N	260.293	1.245	30	3	CDEF	
CCOC(=O)[C@H](Sc1ncc(C#N)c(N)n1)C(C)C	415285	WKUKAYUIRIZZPI-SECBINFHSA-N	280.353	1.610	30	3	CDEF	
CC1=C[C@H](O)[C@]2(CC1=O)[C@H](C)[C@@H](O)C[C@@H]2C(C)C	2356362944	IRHOLWCLSBJOSB-RKEKIRQTSA-N	252.354	1.926	30	1	CDEF	
CC[C@H](C)[C@H](/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O	8680429	DIEXOJXCUSCRFH-AWKARLELSA-N	285.296	1.636	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@H](CO)C[C@H](O)[C@@H](O)[C@@H]2C	100771988	NPIIWZCGVADPIE-WCBJTDJXSA-N	254.370	1.719	30	1	CDEF	endogenous,in-man
O=C(O)C1=CNC2=C(/C=N/c3ccccc3)CCN2C1=O	100771139	RXHAHACERZCGJJ-LZYBPNLTSA-N	283.287	1.405	30	1	CDEF	
CC(C)C[C@@H]1C(=O)N(O)C(=O)[C@H]1c1ccc(O)cc1	116302206	MHPDCPMZYWJSJJ-RYUDHWBXSA-N	263.293	1.896	30	1	CDEF	
C=C1[C@H](O)C[C@@H]2[C@](C)(C(=O)O)CCC[C@@]2(C)[C@H]1C(=O)O	2356720324	XEHJYBQKYQRULM-SPSJUYOASA-N	282.336	1.905	30	1	CDEF	
C=C(C)[C@H]1CC[C@]2(C1)[C@@H](CO)C[C@@H](O)[C@@H](O)[C@@H]2C	62611930	NPIIWZCGVADPIE-JRULLXGZSA-N	254.370	1.719	30	1	CDEF	in-man
CCCCCCCCCSC[C@H]1N[C@@H](O)[C@H](O)[C@@H]1O	72113178	STEUXKIHKZOSLK-SYQHCUMBSA-N	291.457	1.482	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(=C)[C@@H]1CC(=O)C(=C)[C@H]21	238738952	OPCVSKQBBWXUMQ-ZCURGHERSA-N	260.289	1.166	30	1	CDEF	
COc1ccc([C@@H](CCC(=O)NO)P(=O)(O)O)cc1	299818681	AEDDLQQMYHWTLI-SNVBAGLBSA-N	289.224	1.200	30	1	CDEF	
COC(=O)C[C@@H]1c2ccc(Cl)cc2NC(=O)[C@H]1[N+](=O)[O-]	13833645	NZALXXLPJVVTDD-KCJUWKMLSA-N	298.682	1.584	30	1	CDEF	
CC1=C[C@@H]2[C@H]([C@@H]3C=C[C@@]2(C)C(=O)[C@@]3(C)O)[C@@](C)(O)C1=O	17311917	SYNMHQWAAMUPDP-QEBIPWNSSA-N	276.332	1.025	30	1	CDEF	
O=C(NO)c1cnc(NCCc2ccccc2)nc1	166722606	DNSWHYXKKZEYBQ-UHFFFAOYSA-N	258.281	1.250	30	1	CDEF	
C=C(C(=O)O)[C@@H]1C[C@]2(C)[C@@H](O)CC[C@@]23O[C@H]1C[C@@H]3C	2356348983	OCDVJJQZCCOISH-JHNIUETBSA-N	266.337	1.972	30	1	CDEF	
O=C(O)CNC(=O)[C@@H]1[C@@H](S)CC[C@H]1c1ccccc1	26189901	DQCLSHKBVBPUBL-GVXVVHGQSA-N	279.361	1.679	30	1	CDEF	
CC1=CC(=O)C(=C(C)NCCc2ccc(O)cc2)C(=O)O1	2356441733	CKQAISMRSOWOPL-UHFFFAOYSA-N	287.315	1.828	30	1	CDEF	
C=C1CC[C@H]2[C@H](C)C(=O)O[C@H]2C=C(C)[C@@H](O)CC1=O	2356530221	IQADXBOTLZRBFL-IMIFBBOLSA-N	264.321	1.781	30	1	CDEF	
CC1=CC[C@@H]2[C@](C)(CC1=O)C[C@@H](O)[C@]2(O)C(C)(C)O	2356793488	HGXIUSBHSULDLH-GBOPCIDUSA-N	268.353	1.185	30	1	CDEF	
C#CCOCCn1c(N2CCN(C)CC2)nc2ccccc21	33891185	HWAPLEOLHGTJGJ-UHFFFAOYSA-N	298.390	1.438	30	1	CDEF	
COC1=CC(=O)C(c2ccc(/C=N/N(C)C)o2)=CC1=O	44138440	ZOWSOPPOTOMKBO-OVCLIPMQSA-N	274.276	1.241	30	1	CDEF	
CC1(C)Oc2cc(N)c(C#N)c(N3CCCC3)c2C[C@@H]1O	40632474	CGDTWSZBPUMEML-AWEZNQCLSA-N	287.363	1.815	30	1	CDEF	
COc1ccc(NC(=O)CCCCC(=O)NO)cc1	49070791	QYJANBGLOGFJLV-UHFFFAOYSA-N	266.297	1.700	30	1	CDEF	in-vivo
C[C@H](CS)C(=O)N(CC(=O)O)[C@H]1C[C@H]2CC[C@H]1C2	253691507	USAXCUHSDRCEKI-RCWTZXSCSA-N	271.382	1.654	30	1	CDEF	
Cc1[nH]c2cc(F)ccc2c1C(=O)ON1C(=O)CCC1=O	587636875	NBZUALVBMHXXML-UHFFFAOYSA-N	290.250	1.836	30	1	CDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@]2(O)CO)[C@H]2C(C)=C(O)C[C@H]12	2356347621	KJGYLZDPFMQEAP-RPCGMBGBSA-N	280.320	1.070	30	1	CDEF	
CC(C)(C)NC[C@H](O)COc1ncsc1C#N	27769457	QNTNYIAIHILISA-QMMMGPOBSA-N	255.343	1.143	30	1	CDEF	
C=C[C@]1(C)CC[C@H](O)[C@@](C)(CC[C@H](O)C(C)(C)O)O1	2356720125	QVKJPMMTEFECKB-DDHJSBNISA-N	272.385	1.773	30	1	CDEF	
COC(=O)[C@H]1CC2=C(CCC2=O)N(c2ccccc2)C1=O	61942725	AGODHJLQXXKICH-LBPRGKRZSA-N	285.299	1.830	30	3	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@](C)(O)[C@@H]2C1	39044192	SVUDFAVZLCGQAU-MUGBGTHKSA-N	268.353	1.956	30	1	CDEF	
CC1=C(C)C(=O)C2=C(C#CCCCC(=O)C#C2)C1=O	43226631	PYVVWZSOXRJMQI-UHFFFAOYSA-N	252.269	1.531	30	1	CDEF	
C=CCn1c(=O)c(NCC(C)C)c2n(c1=O)[C@H](C)CN2	82211511	RMLDJYQKGROZQO-SNVBAGLBSA-N	278.356	1.250	30	1	CDEF	
O=C1C=CC2(C=C1)C[C@H]1NCCc3cc4c(c2c31)OCO4	238742829	DHYMTFPQLJAYHV-GFCCVEGCSA-N	281.311	1.939	30	1	CDEF	
C#C/C=C\C[C@H]1O[C@@H]2C[C@H]1O[C@@H](CC)[C@H](O)C[C@@H]2O	143001876	UVRUJKKJLZZAJL-WEIRLIPGSA-N	266.337	1.013	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3[C@H](O)C[C@](C)(O)[C@@H]3C[C@@H]12	257568681	VNPALOJXXXSTCR-XFKURJONSA-N	264.321	1.182	30	1	CDEF	
CN1CCc2cn(C)nc2[C@@]1(C)C(C)(C)[C@@H](C#N)C(=O)O	963953534	APCWXXSLYMPPDR-NHYWBVRUSA-N	290.367	1.374	30	1	CDEF	
CCOC(=O)[C@@]1(C)CCc2sc(N)c(C#N)c21	5834663	ITJDYMOUDAANMI-LBPRGKRZSA-N	250.323	1.969	30	1	CDEF	
CC=CC(=O)C1=C(OC)O[C@@](C)(C=CC=C[C@@H](C)O)C1=O	2356543722	SDJFAZYNJXZUJT-BZNIZROVSA-N	292.331	1.841	30	1	CDEF	
Cc1ccc(-c2nc3sccn3c2/C=N/N=C(N)N)cc1	27523435	KEAZDGBIHJLDKS-CAOOACKPSA-N	298.375	1.979	30	1	CDEF	
C=C1C(=O)O[C@@]23C[C@H]1[C@H](O)C[C@H](C)[C@@H]2CC[C@@]3(C)O	2356686694	PATRHAXJDHVMQW-VNHCYOOBSA-N	266.337	1.406	30	1	CDEF	
O=C(NO)[C@H]1COC(c2[nH]c3ccc(F)cc3c2Cl)=N1	13474943	WFPJQNYGIZCKSO-MRVPVSSYSA-N	297.673	1.611	30	1	CDEF	
COc1ccc2ccc(=O)oc2c1[C@H]1O[C@@H](O)[C@@]2(C)O[C@@H]12	14587321	VUIRVFUCVWAGFV-BARDWOONSA-N	290.271	1.349	30	1	CDEF	endogenous,in-man
CC#CC#Cc1ccc(C#C[C@H](CO)OC(C)=O)s1	14639377	TZEKTGLAGQXDSY-CYBMUJFWSA-N	272.325	1.398	30	1	CDEF	
C=C(C)[C@](C)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	28969795	DBLSRXLCLISVHT-CYBMUJFWSA-N	299.348	1.309	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C[C@H]12)[C@H](C)[C@H](O)C[C@H]3O	2356519206	SAODDFTVLOJHHI-PVWICWHUSA-N	264.321	1.182	30	1	CDEF	
CC1=CC(=O)[C@H](O)[C@H](CO)[C@H]2CC(C)(C)[C@H]2CC1	2356671221	RCNNSAWFPVOGAA-NRWUCQMLSA-N	252.354	1.927	30	1	CDEF	
C=C(C)[C@@H]1C[C@]2(C)C(=CC1=O)[C@H](O)[C@H](O)C[C@H]2C	2356721783	OCZNKZTZGZPZCU-KKGDDVQDSA-N	250.338	1.846	30	1	CDEF	
CC1=CC(=O)C2=C(C)C[C@@H](O)C3=C(C)C(=O)O[C@H]3[C@H]12	85890615	QMNXHFYGMWHEEN-QKCSRTOESA-N	260.289	1.455	30	1	CDEF	
Nc1ccc(-c2ccc(/C=N/N3CC(=O)NC3=O)o2)cc1	2019080	UXUTWFLSENWVIM-FRKPEAEDSA-N	284.275	1.415	30	1	CDEF	
CCCC[C@H](CC)COCCCNC(=O)C(=O)NO	13439917	QXLUKDZXPBRJKE-NSHDSACASA-N	274.361	1.231	30	1	CDEF	
C[C@@]12COS(=O)(=O)CC1=C(c1ccccc1)C(=O)O2	169343895	GMPNBSCNTOHQJJ-CYBMUJFWSA-N	280.301	1.116	30	1	CDEF	
C/N=c1\scc(C)n1N/C=C1\C=CC(=O)C=C1O	100450755	PPUZOLMPAZLKPT-KYMGNXKASA-N	263.322	1.397	30	1	CDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CCC/C(C)=C/[C@H](O)[C@@H]12	100268494	XEABPIAUWLXYNI-ZWLUVPARSA-N	264.321	1.494	30	1	CDEF	
Cc1ccsc1C(=O)N1CC[C@@]1(C)C(=O)NCCC#N	61908361	ILBLEVGXCVPSOV-AWEZNQCLSA-N	291.376	1.691	30	3	CDEF	
O=C(O)[C@@H](Cc1ccccc1)NC/C(=N\O)c1ccccn1	27656506	QKBSIOLGLMYIQS-CVALACBASA-N	299.330	1.545	30	1	CDEF	
O=C1C=C(c2cc[n+]([O-])cc2)S(=O)(=O)c2ccccc21	27192198	DEJHSRXKZAXUKS-UHFFFAOYSA-N	287.296	1.331	30	1	CDEF	
COc1ccc(C/N=C(\C)[C@H](C#N)C(N)=O)cc1OC	36043195	ISZWXSZJTOVKOK-DTQASYIRSA-N	275.308	1.290	30	1	CDEF	
CC1=CC[C@@]23O[C@]2(C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@H]2[C@@H]13	238731223	NBEKTSRQPIJPOV-VBMUIMMVSA-N	264.321	1.423	30	1	CDEF	
C=C1[C@H](O)C[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@@H]12	238768658	PFDGLXOOSQNAKH-BGTXXJSBSA-N	266.337	1.262	30	1	CDEF	
C/C=C/C#C/C=C/[C@H](O)CCCC[C@@H](O)CC(=O)OC	238745375	WFSCUALKWUAHLU-AAUMFHASSA-N	280.364	1.967	30	1	CDEF	
CC1=C[C@H]2O[C@@H]3C[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(C)[C@H](O)C1	5767534	HSKDIWXLQLBLPQ-YLYOMACISA-N	266.337	1.011	30	1	CDEF	
CCO/N=C(\C)c1ccccc1NCC1=NCCN1	13438410	PWTSJGTVQUBKFO-WOJGMQOQSA-N	260.341	1.861	30	1	CDEF	
COC(C[C@@H]1O[C@@H]1[C@@H](O)COCc1ccccc1)OC	13879068	IKXIJQLLZLAPIQ-KCQAQPDRSA-N	282.336	1.341	30	3	CDEF	
C=C(C)C=C=C1C[C@@H]2O[C@H](C(C)(C)O)C[C@]23O[C@H]3[C@@H]1O	2356794792	LLRPKSSOCRSQLN-UMKSRLRPSA-N	278.348	1.475	30	1	CDEF	
CC=CC=CC(=O)C1=C(O)C(C)=C(O)[C@](C)(O)C1=O	2356807059	AJEODYFBSFOSSA-AWEZNQCLSA-N	264.277	1.666	30	1	CDEF	
C#CC[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1	38537909	DXMZBTUMAXQARJ-SJLPKXTDSA-N	299.370	1.535	30	1	CDEF	
CC#CC#CC#C/C=C/[C@@H]1OCCC[C@H]1OC(C)=O	138150582	VMRYKZFDDDKPHZ-XLMABTLZSA-N	256.301	1.683	30	1	CDEF	biogenic
C=C1C=C(C(=O)O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]12	145304566	BXYXWVCTYIQPAI-YPMHNXCESA-N	276.244	1.325	30	1	CDEF	
Cc1cc(C)n(-c2nnc(C)n2N/C=C2\C=CC=CC2=O)n1	13126852	YHMSHFJXRKLUMN-UKTHLTGXSA-N	296.334	1.512	30	3	CDEF	
C=C1CC[C@@H]2C(CO)=C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12	2356448423	CTAQXKWUCCXTQJ-XUJVJEKNSA-N	262.305	1.453	30	1	CDEF	
C=C1CC[C@H](OC(C)=O)[C@@H]2C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]12	2356668365	NXENEPNYMZMZCY-CQJJVWNLSA-N	292.331	1.856	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(CO)=C[C@H](O)[C@H]12	2356683489	WMFCEEAYDCXJCA-MJBXVCDLSA-N	264.321	1.494	30	1	CDEF	
C#CC[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1	38537916	DXMZBTUMAXQARJ-WMZOPIPTSA-N	299.370	1.535	30	1	CDEF	
CN1CCC(O)=N/C1=N\C(=O)Nc1cccc(C#N)c1	84603024	JHXROAXMRGZRNX-UHFFFAOYSA-N	271.280	1.738	30	1	CDEF	
CC1(C)CC2=C(C1=O)[C@@H]1CO[C@@H]3OC(=O)[C@@]4(C2)C[C@]314	85554228	FOUVOYMRQALSDO-AZEZGGBOSA-N	260.289	1.592	30	1	CDEF	
Cc1cc(O)nc(=O)n1/C(=N\O)c1ccc(Cl)cc1	1857652867	ZLSJGFKBZXVZAJ-PTNGSMBKSA-N	279.683	1.595	30	1	CDEF	
COC(=O)/C=C/C(=O)/C=C/COC(=O)c1ccccc1	1625135	ZBHZEVCQGXSQQQ-CPSCNVPRSA-N	274.272	1.698	30	1	CDEF	
COc1ccc(C(=O)C#Cc2cnc(OC)nc2OC)cc1	1654728	RQXYHLSYVWOTKE-UHFFFAOYSA-N	298.298	1.737	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)[C@H](O)[C@@]3(C)CC[C@H]12	2356357401	QUADCEAWAPLLMB-FZILGEBMSA-N	280.364	1.652	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=O)CC[C@H](C)[C@@]3(O)C[C@H]12	2356390310	XVYXUZXPBRVXPO-LXRXJZBUSA-N	264.321	1.614	30	1	CDEF	
C=C1C[C@@](CC)(CCn2cnc3c(=O)[nH]cnc32)OC1=O	27654316	ZETQCOVVURKHJQ-CQSZACIVSA-N	288.307	1.162	30	1	CDEF	
CS(=O)(=O)c1ccccc1C#Cc1cccnc1	29123959	RQNKLZMHVJIRLX-UHFFFAOYSA-N	257.314	1.885	30	1	CDEF	
CCCCCC[C@@H]1O[C@@H]2C3=C(O[C@@H]2[C@H]1O)[C@@H](O)CCC3=O	2356583959	NZILGJJOROLVAH-XNHOIOAFSA-N	296.363	1.462	30	1	CDEF	
CN1C=CC(=O)[C@H](O)[C@H]1c1ccccc1Br	254071158	QQJXKFWLKZAYNV-NEPJUHHUSA-N	282.137	1.879	30	1	CDEF	
CC#Cc1nc2cc(I)cnc2[nH]1	587953195	HHKNATNUFOAQRS-UHFFFAOYSA-N	283.072	1.934	30	1	CDEF	
O=C1CCCC(=O)C1=C(NO)c1ccccc1[N+](=O)[O-]	13473750	YJXWIHKQHQMJGT-UHFFFAOYSA-N	276.248	1.607	30	1	CDEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/[C@@H]2C[C@H]3C=C[C@H]2C3)C1	1857542311	FFWWPGAEKADGNZ-VJHHBIGWSA-N	292.379	1.998	30	1	CDEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccccn2)C1	1857606198	QKDGYPVVCSJYBU-HMHNVIDESA-N	277.324	1.229	30	1	CDEF	
C=C1[C@H]2C[C@H](C[C@H]1O)[C@@]2(C)C[C@H](O)C=C(C)C(=O)O	2356324706	TZBDOZMYJQQLLN-FTQJZPFOSA-N	266.337	1.732	30	1	CDEF	
CNC(=O)N[C@@H]1c2cc(C#N)ccc2CC(C)(C)[C@@H]1O	26975052	NSNFPYFHLSAXQT-CHWSQXEVSA-N	273.336	1.472	30	1	CDEF	
C=C[C@]1(O)C[C@H](O)[C@]2(C(=O)OC)[C@H](C)CC[C@]2(C)[C@@H]1C	2356613720	WAYHXKJRUQBYON-VXSASIQLSA-N	282.380	1.900	30	1	CDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC1CCCCC1	2356845626	OGTAPNLWPSAEHA-IJEWVQPXSA-N	289.423	1.962	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=O)C[C@]1(C)CC[C@@H](O)O[C@H]21	86003188	LBKCMFUBEOROEX-BAYHKCFCSA-N	280.320	1.341	30	1	CDEF	in-man
CNc1nc(N/N=C/c2ccc(C=O)cc2)nc(N(C)C)n1	40915402	OZYPOFUTDJQLGG-LZYBPNLTSA-N	299.338	1.238	30	1	CDEF	
Clc1cc(CO/N=C/[C@@H]2CN3CC[C@H]2C3)on1	49175289	ZGYHZZRFXSSHRE-WFUFQCJASA-N	255.705	1.782	30	1	CDEF	
N#Cc1cc(-c2nc3ccc(C(N)=O)cc3[nH]2)ccc1O	587187647	IITIQQRXLHGNTQ-UHFFFAOYSA-N	278.271	1.906	30	1	CDEF	
C#CCOc1ccc(-c2nc3nc(=N)[nH]cc3[nH]2)cc1	587563855	LRMMAFUYQQFNSO-UHFFFAOYSA-N	265.276	1.444	30	1	CDEF	
CC(C)(C)C(=O)N1CCN([C@H](C#N)c2cccnc2)CC1	13728989	AIFRPOVILWOZEW-CQSZACIVSA-N	286.379	1.837	30	1	CDEF	
CC(=O)CCCC[C@H](O)[C@H]1CCC2=C(CC[C@H](O)C2=O)O1	2356456580	JXHGVDMSZCJROO-KCQAQPDRSA-N	296.363	1.654	30	1	CDEF	
C=CCN1C(=O)[C@H]2[C@@H]3C(=O)C[C@@H](c4ccccc43)[C@@H]2C1=O	4719417	JWJDDPODSRGNFT-MXAVVETBSA-N	281.311	1.627	30	1	CDEF	
COc1ccc(/C=C/C(C)=N/O[C@@H](C)C(N)=O)cc1	49783770	OAXLRBLWXHJUBA-QFEHDSMRSA-N	262.309	1.975	30	1	CDEF	
Cc1ccccc1Cn1cc(CCCCC(=O)NO)nn1	96907692	OMXWHCRTGLPBDQ-UHFFFAOYSA-N	288.351	1.853	30	1	CDEF	
Oc1ccc(/C=N/N2CCN(c3ccncc3)CC2)c(O)c1	299852560	UQSWIBWJURSBPJ-LDADJPATSA-N	298.346	1.649	30	1	CDEF	
CNC(=O)[C@H]1C[C@H]1c1nc2cc(Cl)nc(C#N)c2[nH]1	587234156	CNCJYSHJRRVTTE-RITPCOANSA-N	275.699	1.332	30	1	CDEF	
CCCOC(=O)Cc1ccc(/C(C)=N/NC(N)=S)cc1	1857747039	ZZHZFBRBXATLFN-MHWRWJLKSA-N	293.392	1.740	30	1	CDEF	
NC1=CS(=O)(=O)OC12C1CC3CC(C1)CC2C3	5839099	GWRUYMIXZCPUIQ-UHFFFAOYSA-N	255.339	1.341	30	1	CDEF	
C=CCOC(=O)CCN1CCN(c2ccccn2)CC1	29557339	RAJCKRMXGXSNSJ-UHFFFAOYSA-N	275.352	1.323	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC[C@H](C)[C@]3(O)CCC(=O)[C@@]3(C)[C@H]12	238743449	COWZJYCLLDWCRR-IGAQZXKNSA-N	264.321	1.614	30	1	CDEF	
C=CCN1[C@@H](C)COc2cccc(F)c2S1(=O)=O	96020552	BPMKTDLKZFRCBI-VIFPVBQESA-N	271.313	1.783	30	3	CDEF	
C[C@@H]1C(=O)O[B@@-]2(c3ccccc3)Oc3ccccc3C=[N+]12	299844920	ORTVYJXMWGUOSN-SJKOYZFVSA-N	279.104	1.302	30	1	CDEF	
Cc1ccc(-c2nc3c(N)ncnc3[nH]2)cc1C#N	587188992	WDUVFJKELXKCSK-UHFFFAOYSA-N	250.265	1.782	30	1	CDEF	
C=C(c1ccccc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13758353	RXXFWIJAVLCIFQ-SCRDCRAPSA-N	275.304	1.463	30	1	CDEF	
CC=CC#CC=C[C@@H](O)CCCC[C@@H](O)CC(=O)OC	2356376617	WFSCUALKWUAHLU-HUUCEWRRSA-N	280.364	1.967	30	1	CDEF	
NC1=NC(c2ccccc2)=C/C(=C2/C=CC=CC2=O)N1	100463255	RGCKXGPBGGAIIV-WYMLVPIESA-N	263.300	1.895	30	3	CDEF	
C=C1[C@H](O)C[C@@H](O)C(C)(C)[C@@]12CC=C(CO)CC2	2356323440	KYEPXJWFBINNCW-UMVBOHGHSA-N	252.354	1.783	30	1	CDEF	
C=C[C@@H]1C[C@@](C)(CO)CC1=C(CO)[C@@H]1COC(=O)C1	2356323858	FLNOAXNYNKMHMJ-JRPNMDOOSA-N	266.337	1.433	30	1	CDEF	
C=C1CC[C@@]2(O)C[C@@]1(O)[C@@H](C)C(=O)[C@H]2C=C(C)C	2356326600	XMSUMOLPNNGWLR-MXYBEHONSA-N	250.338	1.990	30	1	CDEF	
COc1c(O)cc2c3c1CCN[C@@H]3CC21C=CC(=O)C=C1	2356451445	GLWVGAAEPZZRIU-CYBMUJFWSA-N	283.327	1.924	30	1	CDEF	
CC1(C)C(=O)CC[C@]1(C)C1=CC(=O)[C@@](C)(O)C[C@H]1O	2356746964	DRAQVCXXTQYINA-KMUNFCNLSA-N	266.337	1.393	30	1	CDEF	
C/C=C(/C)C(=O)OC/C=C\C#CC#C/C=C/C(=O)OC	34073206	BYGJMPLSVFUVSR-QPXDZNINSA-N	272.300	1.788	30	1	CDEF	
C[C@@H]1C[C@@H](C#N)N(C(=O)CNC(=O)c2ccccc2)C1	84616483	QFUAZYZEIRCQSP-YPMHNXCESA-N	271.320	1.177	30	1	CDEF	
C=C(C(=O)OC)[C@H]1CC2=C(C)C(=O)C=C[C@]2(C)C[C@H]1O	238737532	RVWYFYIQXBTWLA-DJSGYFEHSA-N	276.332	1.948	30	1	CDEF	
CC(=O)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)[C@H](O)CC[C@@H]1C	169329463	UWDXYEATJAHOGO-DBKVLCLLSA-N	250.294	1.019	30	1	CDEF	
C=CCOc1ccc(/C=C/C(=O)OC[C@H](O)CO)cc1	27649512	CLGHCHARJIBQSO-OQHXTRMZSA-N	278.304	1.161	30	1	CDEF	
C[C@H](CS)C(=O)N(CC(=O)O)c1ccc(F)cc1	28262013	CTOFTIHCFWFYJM-MRVPVSSYSA-N	271.313	1.809	30	1	CDEF	
C=C[C@@H](O)C#CC#C[C@@H](O)/C=C\[C@H](O)CCCCCC	34073168	VAHRGQLBSHWDKX-CUBSXPCFSA-N	276.376	1.789	30	1	CDEF	
C=C(CO)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C	85601467	ATKWQTSHPWQURZ-MUYACECFSA-N	250.338	1.847	30	1	CDEF	
CCOC(=O)c1cn(C[C@@H]2CO2)c2c(F)cccc2c1=O	96909269	ACZNVLRBCVZREA-SECBINFHSA-N	291.278	1.716	30	1	CDEF	
COCc1n[nH]c2c1C1(CCSCC1)[C@H](C#N)C(=N)O2	169689946	SGSPXWSHOCVIHS-MRVPVSSYSA-N	292.364	1.830	30	1	CDEF	
O=C(/C=C/c1ccccn1)c1ccc(-n2cnnn2)cc1	1857557399	DTHOEJLHCPAZPF-RMKNXTFCSA-N	277.287	1.953	30	1	CDEF	
C/C(=N\NC(N)=S)c1ccc(CCC(=O)O)cc1	1857629106	RGOCCKFMZXPNFK-RIYZIHGNSA-N	265.338	1.261	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(C)C[C@H](O)C[C@@H](O)[C@H]2C1	2356331439	JDGJBTMARDZISJ-CBLPJQPBSA-N	254.326	1.565	30	1	CDEF	
CC(=O)OCCC(C)=CC(=O)N[C@]1(C)OC(C)=C(C)C1=O	2356722619	LNXFKXGYRFJRIN-OAHLLOKOSA-N	295.335	1.612	30	1	CDEF	
CC=CC=C[C@@H]1CC2=C(CO1)C(=O)[C@@](C)(O)[C@H](O)C2	2356874272	YULGBWALIANZCW-KYOSRNDESA-N	264.321	1.289	30	1	CDEF	
O=[S@]1NC(Cc2ccc3c(c2)CCCC3)=NO1	40504758	CTCUFEMMHSNBBW-KRWDZBQOSA-N	250.323	1.620	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(C)=C\[C@H](O)/C=C(\C)C[C@@H](O)[C@@H]12	238780447	DUDNGOIZUFKVBJ-GQJVGDGCSA-N	264.321	1.492	30	1	CDEF	
COC(=O)[C@H](/C=N/NC(N)=S)c1ccc(C)cc1	653718528	VKNKPJTYCFSRGM-FBWGLTFQSA-N	265.338	1.071	30	1	CDEF	
C=CC(CC)(CC)[C@H](N)C(=O)N1[C@@H](C#N)C[C@H]2C[C@H]21	169359495	FBNJTCGTBDCXNZ-UMSGYPCISA-N	261.369	1.819	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)C(=O)CC[C@H](C)[C@]3(O)C[C@@H]12	2356390309	XVYXUZXPBRVXPO-IYTZEYEFSA-N	264.321	1.614	30	1	CDEF	
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@H](C2)N(C)CC[C@]314	113131300	XYYVYLMBEZUESM-BMEPFDOTSA-N	297.354	1.709	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCC(=O)C(C)=C[C@@H](O)[C@H]12	2356596664	PLSWZURZSMWKSD-MCIONIFRSA-N	262.305	1.701	30	1	CDEF	
C[C@H](C(=O)OC1C[C@H]2[C@@H]3O[C@H]3[C@@H](C1)N2C)c1ccccc1	2356609244	SQZSJGGSKOCLQO-AHOWFJRMSA-N	287.359	1.946	30	1	CDEF	
C=C[C@]1(C)CC[C@H](O)[C@@](C)(CC[C@@H](O)C(C)(C)O)O1	2356720124	QVKJPMMTEFECKB-AYRXBEOTSA-N	272.385	1.773	30	1	CDEF	
C=C1CC[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)C[C@H](O)[C@@H]1O	2356760740	JRYNTQNUYYMUED-XJFOESAGSA-N	264.321	1.492	30	1	CDEF	
C=C(C)[C@]1(O)CC[C@@]23CO[C@@H](C2)[C@](O)(C(=O)O)CC[C@@H]13	2356857768	SMLOBFXLRPFWMO-WKZARQIDSA-N	282.336	1.088	30	1	CDEF	
CSCC[C@H](NC(=O)NCc1ccccc1)C(=O)NO	84669672	WCDZXFCWQCZLHJ-NSHDSACASA-N	297.380	1.113	30	1	CDEF	
C=C(C(=O)OC)[C@@H](/C=C1/C(=O)C=C[C@@]1(C)O)CCC(C)=O	136266091	GMTOICFVSYRGDZ-XKROAPFSSA-N	292.331	1.517	30	1	CDEF	
CC1=C[C@]2(O)[C@H](CC1=O)[C@@H](C)CC(=O)[C@]2(O)C(C)C	238771049	UBJXFLRRWCBXGH-OCVOHJKQSA-N	266.337	1.249	30	1	CDEF	
C[N@@+]1(CC#CCN2OCCC2=O)CCc2ccccc21	253664473	DZEYDVULXNIKPD-GOSISDBHSA-N	271.340	1.347	30	1	CDEF	
COc1cncc(N)c1-c1nc2cc(C#N)c(C#N)cc2[nH]1	587254450	QFNGEHXFFGBTNH-UHFFFAOYSA-N	290.286	1.959	30	1	CDEF	
O=C1C=C(N2CCCCC2)C(=O)c2c(O)ccc(O)c21	39153845	ZFFHDZCFJVGSTD-UHFFFAOYSA-N	273.288	1.847	30	1	CDEF	
CCCC#Cc1c2n(c3ccccc13)C[C@H](O)CNC2=O	169352573	SAESSZXHSCMJBL-GFCCVEGCSA-N	282.343	1.897	30	1	CDEF	
CC(=O)CC[C@@H]1[C@H](C)C(=O)O[C@@H]1[C@@H]1C(=O)C=C[C@]1(C)O	2356375651	GYUDBKZPWJSHBH-BOWTYGHESA-N	280.320	1.039	30	1	CDEF	
O=C1/C(=C2\Nc3ncccc3C2=O)Nc2ncccc21	103231296	BFCXMWJOTREXRJ-MDZDMXLPSA-N	264.244	1.605	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@H]12)[C@@](C)(O)C[C@@H]3O	2356504155	GJZRCZNNCFCMSY-OXQJJLSASA-N	264.321	1.326	30	1	CDEF	
C=C1[C@H](O)C[C@H](O)[C@]2(C)C=C[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	2356692968	RBACVCAUBWIAOJ-YNTUZSQVSA-N	264.321	1.038	30	1	CDEF	
CNC(=O)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O	25964478	UMRCYSZVHWKWQX-NEPJUHHUSA-N	275.308	1.060	30	1	CDEF	
C#CC[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1	38537914	DXMZBTUMAXQARJ-FUHWJXTLSA-N	299.370	1.535	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@@]13OC(=O)C[C@H]1[C@@]23C	195473937	XCWJSHURQAZVSN-BGBNEEBXSA-N	262.305	1.836	30	1	CDEF	
C=C(C(=O)O)[C@@H]1CC[C@]2(O)C=CC(=O)[C@H](C)[C@@]2(C)C1	85888872	HCPHTFPXKYIWBH-DRABBMOASA-N	264.321	1.940	30	1	CDEF	
N#Cc1cccc(NC(=O)/N=C2\N=C(O)CCN2)c1	84635226	SKYLPCRARVLFIM-UHFFFAOYSA-N	257.253	1.396	30	1	CDEF	
N#Cc1ccccc1Oc1ccc2c(c1)COB2O	195185372	GWZBDMXSRRGGLN-UHFFFAOYSA-N	251.050	1.568	30	1	CDEF	
C=C1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3C=C[C@@]2(C)[C@@H](O)C[C@H]1O	238777289	RBACVCAUBWIAOJ-JADMEOHCSA-N	264.321	1.038	30	1	CDEF	
CCCNC(=O)N1[C@H](C#N)[C@@H](c2ccccc2)[C@H]1CO	95897566	PAHYLSVTVDSHBE-MGPQQGTHSA-N	273.336	1.458	30	1	CDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)O[C@@]12CC1=C(C)C(=O)C[C@H]13	141238333	KVLVLVUFTOCODT-BQPHKTIFSA-N	260.289	1.695	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@H](CO)CC[C@H]1O	238757444	TZPNSKUJWADAOC-DMLGPZFASA-N	266.337	1.264	30	1	CDEF	
CC[C@]1(O)c2ccccc2-c2ccc(C(=O)N=C(N)N)cc21	299838640	VRBQBEHITGUGRV-KRWDZBQOSA-N	295.342	1.727	30	1	CDEF	
Cc1[nH]c2cccc(F)c2c1C(=O)ON1C(=O)CCC1=O	587637290	ZWGAHROIJRYSGI-UHFFFAOYSA-N	290.250	1.836	30	1	CDEF	
Cc1ncsc1CCc1nc2nc(C#N)c(C#N)nc2[nH]1	587028659	ZBNBNSNABKBMOR-UHFFFAOYSA-N	295.331	1.646	30	1	CDEF	
NS(=O)(=O)c1ccc(/C=N/Cc2ccc(O)cc2)cc1	169332655	KDZDMPOGZITMGB-MHWRWJLKSA-N	290.344	1.659	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C=C(C)CCC[C@@]1(C)O[C@H]21	2356544967	KTQLCISPJDVTOS-WPLOAARJSA-N	264.321	1.733	30	1	CDEF	
CC(=CCC(=O)O)CC[C@]12O[C@@H]1[C@@H](O)C(C)=CC2=O	2356719302	ULDXJEZSBHJNBZ-BFHYXJOUSA-N	266.293	1.215	30	1	CDEF	
C=CCN1C[C@H](c2nc(-c3cnn(C)c3)c(C)[nH]2)CC1=O	20601719	RBXJZJKQNLVRAT-LLVKDONJSA-N	285.351	1.621	30	1	CDEF	
N#Cc1c(-c2cccc(C=O)c2)[nH]c2nc(N)[nH]c(=O)c12	45300692	SOPOWFQUDKOYQT-UHFFFAOYSA-N	279.259	1.185	30	1	CDEF	
C=C(C(C)=O)[C@@H](C)CO[C@H]1OC[C@@H](C(C)=O)[C@H]1C	238739776	GHCKVZSVLOKTII-OIUVXRBSSA-N	254.326	1.982	30	1	CDEF	
CNC(=O)[C@@H]1C[C@H]1c1nc2cc(C#N)cc(Cl)c2[nH]1	587235325	NPHMUVOTJXKEAD-HTQZYQBOSA-N	274.711	1.937	30	1	CDEF	
C=C(C)CN1CCN(CC(=C)C)[C@@H](C2=NCCN2)C1	169368205	XJPMSWZXDJNZFD-CQSZACIVSA-N	262.401	1.127	30	1	CDEF	
CN(CCC#N)C(=O)c1nn(C)c2c1COc1ccccc1-2	6817515	BBQGBHZYAZSLAT-UHFFFAOYSA-N	296.330	1.965	30	1	CDEF	
O=C1C=C[C@@]2(O)CC(=O)N(C(=O)C=Cc3ccccc3)[C@H]2C1	2356434406	QCYNQLVLOBLZFY-WMLDXEAASA-N	297.310	1.087	30	1	CDEF	
C=C1CC[C@H](O)[C@]2(C)CC[C@](O)(C(C)C)[C@@H](O)[C@@H]12	2356418981	CUHWMIOLJCBKOH-AICCOOGYSA-N	254.370	1.862	30	1	CDEF	
C/C(=N\NC(N)=S)C1[C@@H]2[C@H]3C[C@H]4[C@H]5C[C@@H]([C@@H]1[C@@H]35)[C@@H]42	100623098	ALFWJIDUOABPHT-XBEKTSAISA-N	261.394	1.590	30	1	CDEF	
CC(C)(O)C#Cc1ccc2cnn(-c3ccnc(N)n3)c2c1	103249659	MVGFFUCPMFAGBV-UHFFFAOYSA-N	293.330	1.520	30	1	CDEF	
Cn1cnc([N+](=O)[O-])c1/C=C1\Oc2ccccc2C1=O	28958492	UKKAZUGLLLAAAV-WDZFZDKYSA-N	271.232	1.945	30	1	CDEF	
CC1=C[C@@H]2OC(=O)[C@H](C)[C@@H]2[C@H](O)C[C@]2(C)O[C@@H]2C=C1	2356475749	ONZHLSDGQAUGQF-CPZNCEPXSA-N	264.321	1.589	30	1	CDEF	
C[C@@H]1C[C@@]23C4=C(O)C(=O)[C@@H]([C@H]1O)[C@H]2CCCN3CC=C4	2356554171	LQUZYVCOLUCFCX-RKCBOQEJSA-N	275.348	1.419	30	1	CDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C3=C(C[C@H]12)[C@@](C)(O)CC3=O	2356692780	KOEXSQIXUSEFFS-YEMHFKSJSA-N	262.305	1.535	30	1	CDEF	
COC(=O)c1cc(OC)c(OC)cc1NC(=S)C#N	27563231	JQHYMCOLYAMGAF-UHFFFAOYSA-N	280.305	1.753	30	1	CDEF	
C=CC[C@@H]1NS(=O)(=O)O[C@@H](CCc2ccccc2)[C@H]1O	36383248	UHABPAARXCCEST-IHRRRGAJSA-N	297.376	1.158	30	3	CDEF	
CC(=N)/C(C#N)=N\Nc1c(C)n(C)n(-c2ccccc2)c1=O	38821754	DOAWQBPHDNNCDY-VYVZAVQRSA-N	296.334	1.816	30	1	CDEF	
C[C@H]1CCCC2=C1[C@](C)(O)[C@]1(C(=O)O[C@@H]3O[C@@]31C)C2=O	135677864	JESVVVOFFDFWBB-PUKKRBINSA-N	278.304	1.095	30	1	CDEF	
CC/C=C\C[C@H]1C(=O)C=C[C@H]1CC(=O)OCCO	84668769	XFFWFACAYAWUET-RRNNCXACSA-N	252.310	1.640	30	1	CDEF	
CC1=C[C@H](O)[C@]23O[C@@]2(C)CC[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]13	238761126	WYLYASIANZEUSE-RQJMXFNBSA-N	264.321	1.423	30	1	CDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)C(=C)[C@H]1CC[C@@](C)(O)[C@H]12	5842382	ZYFHDRQNUXIRID-PVZBEVCSSA-N	264.321	1.182	30	1	CDEF	
C/C(NCCOc1ccccc1Cl)=C1/C(=O)CNC1=O	169310877	BLWHVYMXEZQBKE-UKTHLTGXSA-N	294.738	1.281	30	1	CDEF	
CC(C)CCO[C@@H]1C=CC(=O)[C@@H](Cn2cc(C=O)nn2)O1	169353704	VIUVACJPOBBGRF-KGLIPLIRSA-N	293.323	1.004	30	1	CDEF	
Cc1cccc(/N=C2\N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1	2462100	YFMZYVZPPFPFMP-GHMZBOCLSA-N	282.390	1.485	30	1	CDEF	
O=C(NC1CCCC1)[C@@H]1C(=O)N(O)C(=O)c2ccccc21	204599421	BMNIBQBWAUAPFK-GFCCVEGCSA-N	288.303	1.201	30	1	CDEF	
CNC(=O)[C@@]1(C)OC(O)=C([C@@H](C)c2ccccc2)C1=O	100869363	WYTWHVFMOQVWHE-VFZGTOFNSA-N	275.304	1.664	30	1	CDEF	
C[C@@H](CS)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21	28110287	ONOCQFIXOZOPIL-NAKRPEOUSA-N	271.382	1.797	30	1	CDEF	
CCON/C(C)=C1/C(=O)c2ccccc2N(C)C1=O	103919752	PYFCDNRMEGNSEY-XFXZXTDPSA-N	260.293	1.661	30	3	CDEF	
O=C(CNC(=O)c1ccc(Oc2ccncc2)cc1)NO	28528771	JKUNGHMQRIALSQ-UHFFFAOYSA-N	287.275	1.109	30	1	CDEF	
C[C@@]12C=C(CC[C@H]3O[C@]3(C)Cc3occ(CO)c31)C(=O)O2	2356416580	YSNWRSNYVWUHBG-DAXOMENPSA-N	290.315	1.964	30	1	CDEF	
O=C(/C=C/c1cn(CCc2ccccc2)nn1)NO	40424081	DQCRUKOOGCZZAA-VOTSOKGWSA-N	258.281	1.039	30	1	CDEF	
CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O	473107097	HJBMFBWLCUPWEB-UHFFFAOYSA-N	288.388	1.971	30	1	CDEF	
CC[C@@](C)(C(=O)CCO)C1=CC(=O)[C@H](C)[C@H](C)O1	653887607	VLRFDSXMCYGPAS-BFVZDQMLSA-N	254.326	1.862	30	1	CDEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2cccnc2)C1	1857594542	KDYQTPMWBYVOPQ-BVTUPMQUSA-N	277.324	1.229	30	1	CDEF	
C=C(CO)[C@@H]1CC=C2[C@H](O)C[C@H](O)[C@H](C)[C@@]2(C)C1	2356481070	BTDPURYQPFUDPF-WPTOEGHWSA-N	252.354	1.639	30	1	CDEF	
C=C(C)C=C=C1C[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@H]3[C@@H]1O	2356656361	SPNKWZAAMWRJBJ-LFVXEVRDSA-N	278.348	1.475	30	1	CDEF	
CC(=O)[N+]1=CC2=C(C1)N=N/C2=N/C(=O)c1ccccc1	33295964	SWJVFMCHEFMLDD-FYWRMAATSA-N	267.268	1.589	30	1	CDEF	in-vitro
Cc1coc2c1C(=O)[C@H]1O[C@@]1(C)CC[C@@H](O)[C@](C)(O)C2	238789241	WBDLQMCDPMDZDU-QZKOUSHUSA-N	280.320	1.376	30	1	CDEF	
N/N=C(\S)[C@]1(c2cccnc2)CCCC[S@@]1=O	13651016	MMRIWUCGOFDKRH-PIGZYNQJSA-N	269.395	1.412	30	1	CDEF	
C=CCOc1ccccc1Cc1cnc(N)nc1N	13781595	WRMNVOHUDFCXBA-UHFFFAOYSA-N	256.309	1.797	30	1	CDEF	
C=C(C(=O)O)[C@@H](CCCCCC(=O)OC)C(=O)O	14616865	ZMTXIFCPSXJBPW-SECBINFHSA-N	258.270	1.452	30	1	CDEF	in-vitro
CCCCNC(=O)C1(C#N)SCC(N(C)C)CS1	103191962	BZPKGMFDARSHEW-UHFFFAOYSA-N	287.454	1.533	30	1	CDEF	
O=C(/C=C(\O)C(=O)O)/C=C/c1ccc(O)c(O)c1	102249347	IQCMUVAMSBTUJE-OTCDTDDGSA-N	250.206	1.207	30	1	CDEF	
COC1=CC(=O)[C@@H]2[C@H]3COc4ccccc4[C@H]3[C@@H]2C1=O	102932665	YTIXKXBJSQXELS-FLCCKXIQSA-N	270.284	1.707	30	1	CDEF	
CCOC(=O)[C@@H](C#N)C1=C(Cl)C(=O)C(C)=C(C)C1=O	101094678	YFGJVEHWICKMAD-QMMMGPOBSA-N	281.695	1.670	30	1	CDEF	
C=CCN1[C@@H]2CN(S(C)(=O)=O)C[C@H]1[C@H]2c1ccccc1	100084338	QDDYDBWZXPWUCB-FICVDOATSA-N	292.404	1.284	30	1	CDEF	
C=CCC=C[C@H](O)[C@@H](O)CC=CC#CC#C[C@H](O)C=C	2356520604	SCTDUGHJAGIOSM-IKGGRYGDSA-N	272.344	1.341	30	1	CDEF	
COC1=C(OC)C(=O)C(C(=O)c2ccccc2)=C(C)C1=O	43989980	ZCMIWIRSRGDXHS-UHFFFAOYSA-N	286.283	1.842	30	1	CDEF	
CSC(C#CC(C)(C)N1CCOCC1)=[N+](C)C	40979190	PLELILYFZOLFTQ-UHFFFAOYSA-N	255.407	1.134	30	1	CDEF	
CN1CCc2cn(C)nc2[C@]1(C)C(C)(C)[C@@H](C#N)C(=O)O	963953535	APCWXXSLYMPPDR-XHDPSFHLSA-N	290.367	1.374	30	1	CDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)[C@@H](O)CCC(=C)[C@]21O	15056172	CFUWPZZLCJXNSQ-OBORUHMCSA-N	264.321	1.326	30	1	CDEF	endogenous,in-man
COCCOC1=CC(=O)c2c(O)ccc(O)c2C1=O	1638147	OINAZLMVBPGQJC-UHFFFAOYSA-N	264.233	1.024	30	1	CDEF	
CNC(=O)N[C@H]1c2cc(C#N)ccc2CC(C)(C)[C@@H]1O	26975043	NSNFPYFHLSAXQT-QWHCGFSZSA-N	273.336	1.472	30	1	CDEF	
CCCCCC=CC1=C(CO)C(=O)C[C@@H](O)[C@@H]1O	2356717482	STNLGQLIXQWBJR-ZIAGYGMSSA-N	254.326	1.106	30	1	CDEF	
C=C(C)C#C[C@@H]1C[C@@H]2O[C@H](C(C)(C)O)C[C@]23O[C@H]3[C@@H]1O	2356722968	UZRDNRMSDRDSPO-RHICEVKNSA-N	278.348	1.013	30	1	CDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(C(C#N)C#N)O2	587386659	LDUUEWVXYUFWSY-AWEZNQCLSA-N	255.277	1.964	30	1	CDEF	
CC(C)NC[C@H](O)CO/N=C1\CCc2ccccc21	169326612	GVUXYEUKFGWBMH-SXXBIRCQSA-N	262.353	1.712	30	1	CDEF	
O=C(NO)c1cnc(Nc2ccc(Cl)cc2)nc1	166657745	RUNQJCATTVNHCC-UHFFFAOYSA-N	264.672	1.993	30	1	CDEF	
N#C[C@H]1CC=NN1C(=O)CNC12CC3CC(CC(C3)C1)C2	28357553	FLCVZIOIMMGLDA-MHCOZEDOSA-N	286.379	1.655	30	1	CDEF	
CC(=O)C1=C2C=C[C@](C)(O)[C@H](O)[C@@H]2[C@@H](C(C)C)C1	2356823086	GITNNEAKNBOKRN-BEAPCOKYSA-N	250.338	1.846	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O)C[C@@H]12	238744134	LWHRXFOPIDTJSG-OSULWJEZSA-N	266.337	1.118	30	1	CDEF	biogenic
CCCCCCCCOC(=O)C1=C(O)O[C@H](CO)C1=O	100874695	WMBHWLZSPMFXGY-SNVBAGLBSA-N	286.324	1.620	30	1	CDEF	
CSc1nc(C(C)C)n(CC(=O)O)c(=O)c1C#N	26725108	ATTNBBMERGCTLQ-UHFFFAOYSA-N	267.310	1.045	30	1	CDEF	
C[C@H](C(=O)c1ccncc1)[C@H](/C=N/N)C(=O)c1ccncc1	103245557	ZMJAKCIRQMKRCM-FQVMIQFFSA-N	296.330	1.739	30	1	CDEF	
CCOC(=O)c1ccc2oc(N(N)CCC#N)nc2c1	29413031	GWRKFHDHBKLLTL-UHFFFAOYSA-N	274.280	1.598	30	1	CDEF	
C=C(C)C=C=C1C[C@@H]2OC(C)(C)[C@H](O)C[C@]23O[C@@H]3[C@H]1O	2356656363	SPNKWZAAMWRJBJ-LHERCZTLSA-N	278.348	1.475	30	1	CDEF	
COc1ccc(N2C(=O)C[C@@H](S)C2=O)cc1OC	1911571823	AECSBTFHNBLWSS-SNVBAGLBSA-N	267.306	1.266	30	1	CDEF	
CC#CC[C@@]1(C(=O)OC)C(=O)NC[C@@H]1c1ccccc1	72136472	VDWAGNJFVLEVLC-CJNGLKHVSA-N	271.316	1.473	30	1	CDEF	
CCOC(=O)[C@H]1[C@@H](C)[C@@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N	195475759	JEKQTGLFMVGNGE-MGGABWITSA-N	286.291	1.125	30	1	CDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H]1O[C@@]21C	238758638	KPUVIAXOGUUGET-QZNOIVSHSA-N	262.305	1.199	30	1	CDEF	
C=C1[C@H](O)C[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	238736319	PFDGLXOOSQNAKH-KYNKVXSISA-N	266.337	1.262	30	1	CDEF	biogenic
C=C[C@@H]1C[C@@H](C(C)(C)O)O[C@]12CC(=O)C(C)=CC2=O	261497075	MATQAMIEUDKYBO-RIEGTJTDSA-N	264.321	1.575	30	1	CDEF	endogenous,in-man
CS(=O)(=O)/C=C\c1nc2cc(Cl)nc(C#N)c2[nH]1	586923295	JCAPJCGAHBECJT-IHWYPQMZSA-N	282.712	1.498	30	1	CDEF	
C=CCN=c1[nH]n2c(=O)cc(C(F)(F)F)nc2s1	1857648939	CNKRDCFEKZCHJJ-UHFFFAOYSA-N	276.243	1.190	30	1	CDEF	
C[C@@H](N)N=C(C(=O)O)c1nc2ccc(C(=O)O)cc2s1	2356411769	YSSMUTBQWPYTBZ-YFKPBYRVSA-N	293.304	1.173	30	1	CDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccc(=O)cc2)[C@@H]1O	27557291	ODTWGQUZYWOYEX-CVEARBPZSA-N	296.326	1.841	30	1	CDEF	
CCOC(=O)C(=O)Nc1ccc(N(C)C)cc1C#N	27858699	SJTDQAAKUNZZQU-UHFFFAOYSA-N	261.281	1.126	30	1	CDEF	
O=C(O)C[C@@H]1CC(=O)C2=Cc3c(O)cc(O)cc3O[C@@H]21	2356605849	UACPZHANTSZJDS-DXRPGJJCSA-N	276.244	1.306	30	1	CDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@@H](O)[C@H](O)C(=C)CC[C@H]12	2356760737	JRYNTQNUYYMUED-AAVRWANBSA-N	264.321	1.492	30	1	CDEF	
CC(C)[C@@]1(O)[C@H]2C[C@@H]3O[C@@]3(C)C(=O)C[C@@]2(C)C[C@H]1O	2356854900	QXCSOGIPNMVPKI-WUXGHAJSSA-N	268.353	1.281	30	1	CDEF	
C[C@@H]1C[C@@]23[C@@H]4CCCN2C=CC(=O)[C@@]13[C@@H]1C[C@H]4OC1=O	34429722	GBFAZBCNZLUZBE-GRUDOPTHSA-N	273.332	1.505	30	1	CDEF	
CC(C)(C)CNc1nc(C#N)nc(N2CCOCC2)c1N	40891723	HLZVKJIKNRQXFG-UHFFFAOYSA-N	290.371	1.225	30	1	CDEF	
N#C[C@@]1(NC(=O)[C@@H]2C[C@H](F)CN2)C[C@@H]1Cc1ccccc1	84425526	YUWXKYWHTIMUMG-YXWQFLTLSA-N	287.338	1.328	30	1	CDEF	
C=CCCCCC/C=C\[C@@H](O)C#CC#C[C@H](O)[C@@H](C)O	85831739	BEZRAMBFCSSHHE-JHHJVXLJSA-N	276.376	1.789	30	1	CDEF	biogenic,in-vitro
O=C(CCCCc1cn(Cc2ccccc2F)nn1)NO	96907691	KCIAQABKAMJZJT-UHFFFAOYSA-N	292.314	1.684	30	1	CDEF	
C#C[C@@H]1C=C[C@@H](Oc2ccc(OC)cc2)[C@H](CO)O1	299811098	YQWRMVPHAIGTHC-DFBGVHRSSA-N	260.289	1.392	30	1	CDEF	
N#Cc1cc(Cl)c2[nH]c(-c3c[nH]c(=N)nc3O)nc2c1	587254292	ZCEAKSZMMVISFS-UHFFFAOYSA-N	286.682	1.663	30	1	CDEF	
C[C@H](CS)C(=O)N[C@@H](C(=O)O)c1ccc(F)cc1	1857630907	ZSKCTPXPUOLSKO-GMSGAONNSA-N	271.313	1.634	30	1	CDEF	
COc1ccccc1NC(=O)C(=N\O)/C(C)=N/O	13554878	LEUVGRALBTZALY-SAYYJYSRSA-N	251.242	1.314	30	1	CDEF	
[N-]=[N+]=Nc1cc(Cl)ncc1Cn1cc[nH]/c1=N\[N+](=O)[O-]	13474383	PWSGQUYWFMBQDW-UHFFFAOYSA-N	294.662	1.947	30	1	CDEF	
CC(C)C[C@H](NCC(F)(F)F)C(=O)NCC#N	14971204	MSRWDLHUZQLUCC-QMMMGPOBSA-N	251.252	1.193	30	1	CDEF	
CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@@]1(O)[C@@]1(C)O[C@@H]1CCC(C)C	16955021	HEUGEMJVVOMBIB-LJIZCISZSA-N	298.379	1.458	30	1	CDEF	
COC1=C2c3cc(OC)cc(O)c3C(=O)O[C@@]2(C)CC1=O	1857552237	SALYYFULIMFUTP-HNNXBMFYSA-N	290.271	1.660	30	1	CDEF	
CCC(=O)N(O)C[C@@H](Cc1ccccc1)C(=O)NC	27106373	LFTBSTXOANVLGF-GFCCVEGCSA-N	264.325	1.219	30	1	CDEF	
CC(=O)c1nnc2c(C#N)c(N3CCCC3)nn2c1C	96928795	PQEUIIHZTYSDKC-UHFFFAOYSA-N	270.296	1.107	30	1	CDEF	
Oc1nc(S)nc2[nH]c(C#Cc3ccccc3)nc12	587953348	ILKPTMNHDSVZRB-UHFFFAOYSA-N	268.301	1.747	30	1	CDEF	
C[C@@]1([C@@H]2CO2)N[C@H](C(=O)O)Cc2cc(F)ccc21	962902811	VMLJWZIABZUGOR-GMXVVIOVSA-N	251.257	1.039	30	1	CDEF	
O=C(N1CCC[C@@H]1C#CCN1CCCC1)C(F)(F)F	13555	ICQDNYCEUCZFNR-NSHDSACASA-N	274.286	1.639	30	1	CDEF	
N#Cc1c(-c2ccco2)[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	58493860	SQOJCXVUEQUELU-UHFFFAOYSA-N	287.662	1.892	30	1	CDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1F	103242321	UPJTZJORKZXCFX-GVXVVHGQSA-N	297.280	1.297	30	1	CDEF	
C=C1CC[C@@H]2[C@](C)(C[C@@H]1O)C[C@@H](O)[C@@]2(O)C(C)C	2356833974	KKQBLXNGYLDSPH-NJVJYBDUSA-N	254.370	1.862	30	1	CDEF	
CCCCCCCCNC(=O)CC(=O)N[C@@H]1CCC[C@@H]1O	71297088	CVPARNHYUQPRBW-KGLIPLIRSA-N	298.427	1.883	30	1	CDEF	
C[C@@H]1C[C@@H]2OC(=O)C[C@H]2C[C@@]2(C)[C@H]1[C@H]1O[C@H]1[C@@H]2O	40951795	YXFABSNZCFIHIF-ZDYQJHCOSA-N	252.310	1.112	30	1	CDEF	
C/C=C\C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N	81146736	VWQRCMXMVYQOMR-ZRMMWKCHSA-N	271.320	1.391	30	1	CDEF	
CC1=CC(=O)[C@]2(CO1)CC(=O)c1cc(C)cc(N)c1O2	587412071	LUYRZYGRIJRSEL-OAHLLOKOSA-N	273.288	1.784	30	1	CDEF	
NC(N)=Nc1nc([C@@H]2COc3ccccc3O2)cs1	15974028	DDEDHFJPXRGLCT-JTQLQIEISA-N	276.321	1.561	30	3	CDEF	
C[C@@]12C(=O)C=C[C@@](O)(CC[C@H]1c1ccc(O)cc1)C2=O	205735795	DAFLYQBAWQGQKN-RCBQFDQVSA-N	272.300	1.715	30	1	CDEF	
C#CC#CC#CC=CC(=O)Nc1ccc(C(=O)O)cc1	2356451278	ZMNUDGJNLWIUAJ-UHFFFAOYSA-N	263.252	1.520	30	1	CDEF	
CC(=O)N(O)C[C@H]1Sc2ccccc2NC1=O	29239719	CFTNUCWMSHGEAX-SNVBAGLBSA-N	252.295	1.337	30	1	CDEF	
C=C1C[C@H](O)[C@H](O)[C@]2(C)CC[C@H]([C@@H](C)C(=O)O)C[C@@H]12	2356420210	SBWBWLKTRRBWNG-DSUOEAQKSA-N	268.353	1.811	30	1	CDEF	
CC1=C2[C@H](C)[C@H](C)O[C@]23O[C@H](C)[C@H](C)O[C@]3(O)CC1=O	2356723148	ZKJBPMKFQZIISQ-CPUDTBESSA-N	282.336	1.539	30	1	CDEF	
C=C1CC[C@H]2C[C@@H]1[C@]2(CO)C[C@H](O)/C=C(\C)C(=O)O	31162884	WGXKIUPZJQCFIU-SZDLVHABSA-N	266.337	1.733	30	1	CDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(CO)=C\C[C@H]12	238785187	BIWFCYHZMKXRAY-BGZYHXQYSA-N	264.321	1.496	30	1	CDEF	
CN=c1scc(C)n1N/C=C1\C=CC(=O)C=C1O	263592328	PPUZOLMPAZLKPT-GRXYHIKXSA-N	263.322	1.397	30	3	CDEF	
CCc1c(O)c(O)c2c(c1O)C(=O)C(OC)=C(O)C2=O	15205454	YBTUDFWVCSHOBG-UHFFFAOYSA-N	280.232	1.161	30	1	CDEF	
C=C1C[C@@H](O)[C@@H](C(C)C)[C@@H](O)[C@@H]2[C@H]1CC[C@@]2(C)O	15265202	QBKYZVYZFITYPA-MZHQWRCYSA-N	254.370	1.718	30	1	CDEF	
C#CCN(C)C(=O)c1c(-c2cccnc2)noc1[C@@H](C)O	2356303195	MZZONODXESPWRD-SNVBAGLBSA-N	285.303	1.495	30	1	CDEF	
C[C@@]12Oc3cc(CO)cc(O)c3C(=O)C1=CCC[C@H]2O	2356324014	OQWMEJGQUQQIND-IUODEOHRSA-N	276.288	1.299	30	1	CDEF	
C=C(C)[C@@H]1CC[C@]2(C)[C@H](O)CC[C@@]23C(=O)O[C@H]1[C@H]3O	2356393997	ZWKJYFGQYZANRE-RWBGOSSDSA-N	266.337	1.406	30	1	CDEF	
CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@H]3[C@H](O)C[C@]2(C)C=CC1=O	66099260	LUHMMHZLDLBAKX-WTNMTXSWSA-N	262.305	1.390	30	1	CDEF	
C=C[C@@H]1C[C@](C)(CO)CC1=C1COC(=O)C[C@@H]1CO	2356530568	FVQADAKUHKIXTP-HFAKWTLXSA-N	266.337	1.433	30	1	CDEF	
C#C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(C#N)cc1	2356585295	LFHFXYGEGHRQRJ-XIRDDKMYSA-N	293.370	1.632	30	1	CDEF	
CC(NCCCN1CCOCC1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C	2356739676	SEPHTEPBLLALDK-CZUORRHYSA-N	292.423	1.817	30	1	CDEF	
C#Cc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21	36270523	NJEJBZZKHLSYTJ-NSHDSACASA-N	280.249	1.787	30	1	CDEF	
C[C@H]1CCC[C@@H]2C[C@@]34OC(=O)[C@H](C)[C@@]3(O4)[C@@H](O)[C@]12C	238740413	DEMOLTPRDNTMQA-JHLOYNNOSA-N	266.337	1.852	30	1	CDEF	
C#Cc1ccc(NC(=O)c2cn(CC(=O)OCC)nn2)cc1	95596128	PCAMBPHJLPLZFQ-UHFFFAOYSA-N	298.302	1.075	30	1	CDEF	
CC(C)=CC(=O)c1c(C(=O)O)nc2ccccc2[n+]1[O-]	1616787	IBYBVTFKDRUUPA-UHFFFAOYSA-N	272.260	1.715	30	1	CDEF	
COc1ccc(N2C(=O)[C@@H]3CC4=CC(=O)C[C@H]4[C@H]32)cc1	1861364	RHAFEQMMAZZUSG-RBSFLKMASA-N	269.300	1.946	30	1	CDEF	
C=C1C(=O)O[C@@H]2CC(C)=CC[C@H](O)C(C)=C[C@@H](O)[C@@H]12	2356381480	OFUAVIXDDSZNME-REWJHTLYSA-N	264.321	1.492	30	1	CDEF	
CC(C)O/N=C(\C#N)C(=O)NCC1=NO[C@@H](C(C)(C)C)C1	26157431	XTABNRSTTFFDOQ-MBNTZHJCSA-N	294.355	1.598	30	1	CDEF	
C=C1C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2[C@H](C)[C@@H](O)C[C@@H]12	34327013	LWHRXFOPIDTJSG-PFKAGXPPSA-N	266.337	1.118	30	3	CDEF	biogenic
C=C(C)[C@@H]1CC[C@]2(C)[C@H]([N+](=O)[O-])CC[C@@]23C(=O)O[C@H]1[C@@H]3O	2356867249	SGPNKIWFJILCCC-YYQHBFALSA-N	295.335	1.691	30	1	CDEF	
CC(=O)N/C(C)=N/C(=N/c1ccccc1)N1CCOCC1	29336615	MNSRIWWPXYRICN-UHFFFAOYSA-N	288.351	1.561	30	1	CDEF	
N#Cc1ccc(C#Cc2ccc(NC(=O)C(=O)O)cc2)cc1	1911586454	DREKYVXEUFPNQZ-UHFFFAOYSA-N	290.278	1.981	30	1	CDEF	
CC#Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587953616	NPQJNWAIQSJJPL-UHFFFAOYSA-N	263.322	1.185	30	1	CDEF	
CC1(C)CC(=O)C(/C=N/CCN2CCNC2=O)=C(O)C1	13750117	MKDBYDISWJUIAK-OQLLNIDSSA-N	279.340	1.284	30	1	CDEF	
CN(O)C(=O)Cc1sc(-c2ccccc2)nc1O	13822598	ZMBCTJSNJCCIHG-UHFFFAOYSA-N	264.306	1.906	30	1	CDEF	
CCCCCC[C@@H]([C@@H](C)O)n1cnc2c1NCN[C@@H]2C=O	169729299	CGESHRANVGJAJL-UPJWGTAASA-N	294.399	1.988	30	1	CDEF	
N#C[C@@H]1CCCNC(=O)/C1=N/CCc1ccccc1	169693993	MTJNLFAYZIIFGM-CQQXOOPHSA-N	255.321	1.720	30	1	CDEF