smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1cccc2c1[C@@H](O)[C@]1(O)[C@H]3C4=C(C[C@H]1O[C@@H]23)C[C@@](C)(O)CC4=O	2356325473	OYXKPETZJCTWDM-KMHZDYFNSA-N	358.390	1.344	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CO)C[C@]1(C)CCC[C@H](C(=O)O)[C@@H]21	2356718000	ZYPQLDIAHGXUMC-XOOYNFNKSA-N	366.410	1.535	30	1	FDEF	
N#Cc1c(O)nc(SC[C@@H](O)CN2CCOCC2)nc1-c1ccco1	96910373	ZADLUYPMZSAQPF-NSHDSACASA-N	362.411	1.099	30	1	FDEF	
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@]2(C)[C@](O)(C(=O)CO)CC[C@]12O	263591217	NBOPGWCQYLBUPH-LPVBTYDRSA-N	362.466	1.926	30	3	FDEF	
Cn1c(C(=O)N2CCn3cc(C(=O)NO)cc3C2)cc(Cl)c1Cl	200065543	GPVDZHZKWSWTAW-UHFFFAOYSA-N	357.197	1.908	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=CC)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)CO	2356387010	DNYXRLCGHGHJGU-RXBWTVHKSA-N	362.422	1.695	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)CN[C@@H]1C[C@@H]2CN(C(=O)N3CCCCC3)C[C@@H]2C1	101349613	LTEVBEYLVWEGPJ-MHORFTMASA-N	373.501	1.407	30	1	FDEF	
C[C@@H]1C[C@H](O)C(=O)C(C)(C)C=C[C@@H]2O[C@]23C(=O)O[C@H]([C@H]2C=COC2)C[C@@H]13	2356647500	PFEZKYMMQCABSH-PQQJBKONSA-N	362.422	1.768	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)C[C@H](O)[C@H](C)C[C@H]2OC(=O)C(=C)[C@@H]12	2356722510	JMWXLCAYNMCYTJ-WRMMPFCMSA-N	366.410	1.073	30	1	FDEF	
COc1ccc(S(=O)(=O)[C@@]2(C(=O)NO)CCC3(CCNCC3)C2)cc1	299864725	RZQCWUNWENLXFE-KRWDZBQOSA-N	368.455	1.267	30	1	FDEF	
COC1=C[C@H](C(=O)NCCNC(C)=O)[C@]2(C)Cc3ccccc3[C@@H]2CC1=O	169313562	VODMCNXFEHACFM-CSODHUTKSA-N	370.449	1.704	30	1	FDEF	
CC(C)(C)OC(=O)N[C@H](CC/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O	6493833	TUTOOZOOJFWTIB-UWOUAGFBSA-N	372.374	1.504	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@H]3[C@H](C[C@H]12)[C@@](O)(CO)C[C@H]3OC(=O)C(C)=CC	2356403479	KONXFNBBKDOOSQ-IRODIIKFSA-N	362.422	1.672	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](O)C=C(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356519381	YVIZWFNTHTXVCE-ZKXLYKBJSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]1[C@@H]2O	238775847	LMPDPCMZPQKHGQ-VTUCIWPJSA-N	360.406	1.734	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)/C(=C\C)CO)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	238735567	GSFTYBWBSKQRGH-DSLOWEGASA-N	362.422	1.672	30	1	FDEF	
O=C1C=CC=CC1=Nc1cc(N2CCOCC2)c2c(c1[N+](=O)[O-])NON2	263592130	JFULSEPQWDOHHG-UHFFFAOYSA-N	357.326	1.883	30	3	FDEF	
O=C(NO)[C@@H](CO)O[C@@H](CO)c1ccc(C#CC#Cc2ccccc2)cc1	653697065	AKTKVSUFWYZSHQ-VQTJNVASSA-N	365.385	1.006	30	1	FDEF	
COC1=C/C(=C/NNC2=NC(=O)[C@H](Cc3ccccc3)S2)C=CC1=O	13124898	ZUCQPGPVQARAOB-BYIUCRAPSA-N	355.419	1.874	30	3	FDEF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N/C(N)=N/C(C)C)[C@H]1NC(C)=O	169311069	OMQCPGDGFZFQHR-ARFHVFGLSA-N	368.478	1.161	30	1	FDEF	
C=CCOC(=O)N[C@H](c1ccc(F)c(F)c1)[C@H](C(=O)COC)C(=O)OC	8689811	QJTLJHYYPFPSSY-LSDHHAIUSA-N	371.336	1.923	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@]1(C)[C@H](OC(C)=O)C[C@H](OC(C)=O)C(=C)[C@@H]21	2356622322	CYCAFAAOXPUZMW-VZVKZCMLSA-N	364.394	1.295	30	1	FDEF	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@@H]1O[C@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@]12CO2	2356703662	OMBCNOXJYCTBAT-IPUCMDTISA-N	366.410	1.125	30	1	FDEF	
COC(=O)C(=CC[C@H]1[C@@]2(CO2)[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]21C)CO	2356726316	XYHCJXYSOARMLR-NIDXHAAISA-N	368.470	1.421	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(COC(C)=O)=C/CC/C(CO)=C/[C@@H](OC(C)=O)[C@H]12	238753831	CMMLHGCLSSNUIF-ZSQSBQQWSA-N	364.394	1.608	30	1	FDEF	
C=CCN(CC=C)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@H]2C3)n1	261082440	BWNVGBMCVXMNAV-MELADBBJSA-N	350.444	1.883	30	1	FDEF	
OC[C@@H]1O[C@H](C(N=Nc2ccccc2)=NNc2ccccc2)[C@H](O)[C@H]1O	263591035	OCAOTJBGQGWLFR-NXOAAHMSSA-N	356.382	1.677	30	3	FDEF	
CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@@H](C=O)NN1	587796674	UJHFTUJJOSSFGB-XABDRZNLSA-N	354.223	1.897	30	1	FDEF	
Cc1ccc(NC[C@@]2(/N=C/c3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	1679344	ZNMOICNZBWEVDS-MZQDVCCXSA-N	356.422	1.335	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@H](OC(=O)/C(=C\CO)CO)[C@@H]12	105513863	VWJYWGYJIDQUEG-DANSCKDXSA-N	362.422	1.984	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	100781481	GAQSCLQIDHHPEE-RFBGYIRRSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
C=C(/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@@H](O)[C@H]2C(C)(C)CCC[C@@]21C)[C@H](O)CO	85992928	VJXXTZUXTRIHAZ-XUMULNRBSA-N	354.487	1.387	30	1	FDEF	in-man
COc1ccc2c(c1)N(C)C(=O)[C@]21C[C@@H]2N[C@H]1C[C@H]1C(C(C)=O)=COC[C@@H]21	238761642	SIRGNISPBNTBGI-ZVZUXSAKSA-N	368.433	1.779	30	1	FDEF	
C=C(CCO)C(=O)O[C@@H]1CC(=C)[C@@H]2[C@H](O)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	238781769	BKXVKFZBVGELDQ-PDCGBLAGSA-N	360.406	1.448	30	1	FDEF	
C=C1CC(=O)C/C(COC(C)=O)=C/[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(C)=O)C1	238732828	ZWTOEUGVCUAKAN-PHZDSDCOSA-N	362.378	1.815	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	5639618	NHJUGASJCCCIPS-NKOUSSCVSA-N	364.394	1.333	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C3/CC[C@H]4O[C@@]4(C[C@H](OC(=O)C(C)C)[C@@H]12)[C@@H](O)OC3	169363875	XFUPYBHPEVBTJS-PBFHVCIPSA-N	364.394	1.249	30	1	FDEF	
Cc1c(C(=O)N2CCC(CC#N)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857609540	HXRRENDHTSDWOK-UHFFFAOYSA-N	365.397	1.283	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C[C@H](OC(=O)/C(=C/CO)CO)[C@@H]12	103110221	VWJYWGYJIDQUEG-QOJNXGKLSA-N	362.422	1.984	30	1	FDEF	
C=C1C[C@H](C[C@@](C)(O)[C@@H]2COc3ccc4ccc(=O)oc4c3O2)OC1=O	13399281	QOASRYFWAJXZRX-SPKLELGKSA-N	358.346	1.946	30	1	FDEF	biogenic
C=C[C@]1(C)C=C2C(=O)[C@@]3(O)OC(=O)[C@@]4(C)CC[C@H]5C[C@]5([C@H]43)[C@@]2(O)C(=O)C1	85592979	ZALWBYOUGDMNTP-RXSCCBSPSA-N	358.390	1.060	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@H](C=O)CCC[C@]3(C)C[C@H](OC(=O)[C@@H](C)CO)[C@@H]12	238747669	BNAYXWOBLADIAF-HQZYYVHRSA-N	350.411	1.650	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@@H]12	2356460261	OPKKJQLJLHVCKR-CLLBMXBRSA-N	352.427	1.894	30	1	FDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@H](CC(C)=O)C[C@H]3OC	15204289	WIXFPFOILOMAPF-PSASIEDQSA-N	362.334	1.825	30	1	FDEF	biogenic
C=CCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@@H](C)CN2	82211505	ORARFCRIPKOEPN-LBPRGKRZSA-N	370.409	1.581	30	1	FDEF	
Cn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)C(Nc1ccccc1)=CC3=O	45301319	NJLNMPYPRWGMPB-UHFFFAOYSA-N	362.345	1.007	30	1	FDEF	
C=C1C[C@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2C=C(COC(C)=O)CCC1=O	2356499398	CXIJALUDXZYMQO-RCCFBDPRSA-N	362.378	1.815	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C=C[C@@H]1C(=O)OC[C@H]1O	2356645728	CKZDDLBOPCFVJG-LTMAVZABSA-N	350.455	1.819	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]1(C)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O	34302850	CUJHFFISDMEILV-PIBILOFFSA-N	350.455	1.038	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2/C=C(\CO)CC/C=C(\CO)C[C@@H](OC(=O)C(C)C)[C@H]12	31759872	IAKJNLGPQQXWAV-IIIZIHLLSA-N	350.411	1.673	30	1	FDEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)Cc2ccccc2)CC1	95587908	ADWGIUYHFWJNSG-LXZJYRNTSA-N	366.465	1.308	30	1	FDEF	
C=C1[C@H](O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	257548892	TVHWJBUVLOSPPI-ICRGGXLMSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
N=c1[nH]cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(=N)[nH]1	587881730	YQNCAPFBKSHCQO-UHFFFAOYSA-N	350.209	1.319	30	1	FDEF	
CN1CC2(CC2)C[C@H](C(=O)NO)[C@H]1C(=O)N1CC=C(c2ccccc2)CC1	34801909	YCCUTKPNUYYNML-ROUUACIJSA-N	369.465	1.908	30	1	FDEF	
CC/N=C(\NC#N)NCCSCn1nc(-c2ccccc2)ccc1=O	40639821	JYFOJSDXXRTAON-UHFFFAOYSA-N	356.455	1.637	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@H](OC(C)=O)[C@H]12	238739492	JXEGMONJOSAULB-QBQOCIPNSA-N	366.410	1.375	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)C/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12	238767054	ILHXFEFUBORMRT-OFZJWLLASA-N	362.422	1.980	30	1	FDEF	
N#Cc1ccccc1OCCNCCCCN1C(=O)[C@@H]2CCCN2C1=O	96933088	AXKKCSBELFZDDY-INIZCTEOSA-N	356.426	1.733	30	1	FDEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC(CO)=CC2=O)N1	587833918	IPNHDCAKADAEGQ-VXJOIVPMSA-N	356.191	1.793	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3	299805917	BMVJFNLJSZHNNS-VIKDMFSRSA-N	374.389	1.527	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](OC(=O)C(C)=CCO)[C@H]12	2356594578	VSSKJOWJRGBTGI-KURKYZTESA-N	362.422	1.984	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@H](CO)[C@H]1CC=C(C)[C@H]21	2356598321	MGYURKWOULUIOM-ZXLDYLNASA-N	362.422	1.529	30	1	FDEF	
C=C1C[C@](O)(OC(=O)C(C)=CCO)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12	2356634783	NVIVIXPXAPLUEY-RVVRHLEGSA-N	362.422	1.877	30	1	FDEF	
N#CCNC(=O)[C@@H](CC1CCCCC1)C(=O)Nc1cccc(C(N)=O)c1	38444327	XTCTWAWODOCOPS-MRXNPFEDSA-N	356.426	1.950	30	1	FDEF	
NC(=O)c1nc2c(s1)[C@@H](O)COc1ccc(C#CC3(O)CCCC3)cc1-2	219486377	CERZBOICKDMQMQ-ZDUSSCGKSA-N	370.430	1.991	30	1	FDEF	
O=C1C2=C(C3=NCCc4c[nH]c1c43)[C@@]13C[C@@H](N2)SC1=CC(=O)[C@H]1O[C@H]13	39008329	UERBAKBEVFJVRL-UBHOCCDRSA-N	351.387	1.097	30	1	FDEF	biogenic
CCOC(=O)C(=NOCc1ccccc1)c1ccc2c(O)nc(O)nc2n1	587369990	SJNXNYDIPLBSDN-UHFFFAOYSA-N	368.349	1.920	30	1	FDEF	
C=C(CCNC)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@H]2C1	2356365392	LSSDGVDKBRWHLF-JOMPHRNESA-N	366.550	1.594	30	1	FDEF	
C=N[C@@H](C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccccc1	2568059	FZECHKJQHUVANE-OXJKWZBOSA-N	361.423	1.060	30	1	FDEF	
CC(=O)O[C@H](C)CC[C@@H](O)C=CC(=O)O[C@H](C)CCC(=O)C=CC(=O)O	2356384100	KYDNYEGAUYICTF-XJKCOSOUSA-N	370.398	1.557	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@H]3O	14812328	GDUDOACZUAVXMK-RCUUEMBESA-N	350.455	1.953	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@]1(C)CCC[C@H](C=O)[C@H]21	2356331674	MYEVWBQFOBSIOC-OOBKVVHMSA-N	362.422	1.960	30	1	FDEF	
C=C[C@]1(C)CC(=O)[C@@H]2[C@](C)(O1)[C@H](O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@@]21C	2356431583	WDJJFDJQYGLZPA-ZPWPAGIISA-N	352.471	1.834	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H](C(C)=O)[C@@H]3CC(=O)O[C@@]3(C)C[C@@H](OC(=O)C(C)C)[C@H]12	2356487309	WMRHTMJUMYKGEN-XVWRLZPXSA-N	364.394	1.583	30	1	FDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	2356499943	NIZRVFGRLRIFTM-UIUVHUEOSA-N	362.422	1.355	30	1	FDEF	
C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@@](C)([C@@H](O)CC[C@@]3(C)CO)[C@@]2(O)C(=O)C1	2356643660	ATNOHLXITGYFFR-KXBSQMQISA-N	362.422	1.363	30	1	FDEF	
C=C[C@@](C)(CCC=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356726877	ZJOOXZAWYJUGCE-HTPGKPQGSA-N	358.431	1.065	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]3(C)[C@H](O)[C@H]12	238748748	QFJNAUKGMNMIGV-HTFPEHADSA-N	366.410	1.375	30	1	FDEF	
C[C@@H]1CCC(=NNc2ccccc2C(=O)O)c2ncc(C(=O)O)c(=O)n21	253634618	HLVACOKQXMSDTJ-SECBINFHSA-N	356.338	1.811	30	1	FDEF	
COc1cc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c2cn1	586929666	XYCVTIUEZLJOIQ-UHFFFAOYSA-N	357.395	1.659	30	1	FDEF	
COc1nc(Cl)c[nH]c1=NS(=O)(=O)c1cccc(Cl)c1C#N	1857745248	KUNFEKGCDOLQCW-UHFFFAOYSA-N	359.194	1.886	30	1	FDEF	
CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	66102968	ZDHLSZPFRBINKG-FCGDIQPGSA-N	361.523	1.293	30	1	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N/OC)CC[C@]3(O)[C@@H]1C5	29474091	HFDZDYNBYLFBHD-LZSFVISZSA-N	356.422	1.735	30	1	FDEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](OC)C[C@@H](CC(C)=O)O1	2356494072	QNXRINGDKHOPQN-SCZZXKLOSA-N	362.334	1.523	30	1	FDEF	
CC[C@H](C)[C@H](S)C(=O)N[C@@H](C)C(=O)N1c2ccccc2C[C@H]1C(=O)O	28228108	ISFNWDXNGYBIFA-GVARAGBVSA-N	364.467	1.878	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(C)=CCO)[C@@H]12	2356586456	APOGLVUGPAVNAP-BRSBDYLESA-N	362.422	1.982	30	1	FDEF	
C=C1CCC2=C(COC(C)=O)C(=O)O[C@H]2C=C(C)[C@H](OC(C)=O)CC1=O	2356610611	QSFGHNPWWLRLLB-MSOLQXFVSA-N	362.378	1.959	30	1	FDEF	
CC(=O)OCCCCCCCC/C=C\[C@H](O)C#CC#C[C@@H](O)CCO	1911577195	KXCCKWRKONCMRZ-MYPZJPOHSA-N	350.455	1.947	30	1	FDEF	
CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCCO	40404418	YQABUUDNACVDEO-UHFFFAOYSA-N	373.457	1.851	30	1	FDEF	
CNC(=O)CN1CC(C)(C)[C@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	82157311	KJBXKVPQCBEITJ-CQSZACIVSA-N	369.343	1.939	30	1	FDEF	
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C)Oc2ncc(C#CC3CC3)cc2C1=O	95726598	HFIRZKUFFXEASU-VCBZYWHSSA-N	371.481	1.625	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)[C@H]3[C@@H](C)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]12	95884449	AECULMKGNBGPKV-GFUHUQNXSA-N	360.406	1.734	30	1	FDEF	
COc1ccc2c3c1O[C@H]1C(=O)/C(=C/N(C)C)C[C@@H]4[C@@H](C2)N(C)CC[C@]341	169365571	IGEDSEKZRDPCKN-UZMAUWCHSA-N	354.450	1.989	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@](C)(O)[C@H]1CC=C(C)[C@H]21	2356435875	QYKCTVZWKZFZNA-NELCAIQGSA-N	362.422	1.672	30	1	FDEF	
N#Cc1ccccc1OC[C@H](O)CNCCNC(=O)Cc1cccs1	29220693	GKVSTXWZCSDKSX-OAHLLOKOSA-N	359.451	1.308	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(O)=CCO)CC(=C)[C@]1(O)CC=C(C)[C@@H]21	2356464666	ACMDYZHCPNWXBE-LAIHZFQQSA-N	362.378	1.087	30	1	FDEF	
C[C@@]12CC[C@@H](O)[C@](C)(C=O)[C@H]1CC=C1C[C@H](C(O)(CO)CO)CC[C@H]12	238771185	MJANPRLLDWSPQB-ZBLLQYKHSA-N	352.471	1.431	30	1	FDEF	
COc1ccc(S(=O)(=O)O[C@H]2C[C@H]3C[C@H](OC(C)=O)[C@@H](C2)N3C)cc1	253639370	SQYAXHIBETZAMY-SDNTUTLCSA-N	369.439	1.567	30	1	FDEF	
CC1=C[C@@H]2O[C@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](O)[C@](C)([C@@]2(C=O)CC1)[C@@]31CO1	169331475	GEBPUMCVRSRQBM-XHDYJPMMSA-N	364.438	1.741	30	1	FDEF	
O=N[C@@H](Cc1ccc(O)c(Br)c1)C(=O)NCCCC(=O)NO	169727940	XNLSRQMULSCIQC-JTQLQIEISA-N	374.191	1.234	30	1	FDEF	
CCCCCCCCCC=CC=CC(=O)[C@]1(O)C(=O)N[C@H](CO)[C@@H]1O	2356427941	ROSLZQBQMUZUCK-HHXXYDBFSA-N	353.459	1.391	30	1	FDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C#N	27316208	RWZOOCHSKDRROT-NRFANRHFSA-N	373.368	1.951	30	1	FDEF	
NC(=S)N/N=C(/C[C@@H](C(=O)O)C1=CN[C@H]2C=CC=C[C@H]12)c1ccccc1	101658414	JOFLZCKBVNDOMI-UZUQNSBFSA-N	368.462	1.913	30	1	FDEF	
CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1[C@@H]2CCC[C@@H]1C[C@H](C(N)=O)C2	100065612	HYHSWNNFVLLHEA-KCYZZUKISA-N	370.453	1.907	30	1	FDEF	
CC[C@@H](C)[C@H](N)C(=O)OCCN(O)C(=O)Cc1ccc(O)c(OC)c1	28086995	LSJRRYUDUUAMNH-BZNIZROVSA-N	354.403	1.078	30	1	FDEF	
CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCON=C3CCCC3)[C@H]2SC1	29208933	JCGMILZVMWIADH-SWLSCSKDSA-N	367.427	1.082	30	1	FDEF	
C=C1C[C@H](OC(=O)C(=CCO)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(C)=CC[C@H]12	2356677758	XNLIVSBSMQWLHV-MDMSPXHWSA-N	360.406	1.449	30	1	FDEF	
CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(F)cc2)cc1	225150423	DAHDFVIAWWQOLF-OAHLLOKOSA-N	359.357	1.185	30	1	FDEF	
COc1ccc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c2n1	586929267	SBMPEOBOIYFTRV-UHFFFAOYSA-N	357.395	1.659	30	1	FDEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)CC2CCCCC2)cc1	13764075	ACNMHGIRAHNELL-UHFFFAOYSA-N	356.444	1.772	30	1	FDEF	
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#Cc2ccccc2)cc1)C(=O)NO	3818661	VUYMSCCEGRLBAF-BEFAXECRSA-N	362.385	1.074	30	1	FDEF	in-vitro
C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356619143	UQFKZAAOUCMTRM-AUJPJPKHSA-N	360.406	1.734	30	1	FDEF	
Cc1nn(C)cc1C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N	43120735	MYBHYCWWPQBNSP-HNNXBMFYSA-N	359.817	1.363	30	1	FDEF	
O=C(NO)[C@H]1CCCCN1S(=O)(=O)N1CC=C(c2ccccc2)CC1	13587220	SBEOBUMRPTXUDP-MRXNPFEDSA-N	365.455	1.380	30	1	FDEF	
N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2)n2cnnc2)cc1	1550080	WEXGHQDVDVWOIU-UHFFFAOYSA-N	370.394	1.202	30	1	FDEF	in-vivo
C[C@H]1C[C@]23OC(=O)C4=C2O[C@]1(C)[C@H](O)[C@@H]3C=CC(=O)O[C@H](C)CCC4=O	2356322787	AYFGLFCHCAUWKV-IKFAITJTSA-N	362.378	1.193	30	1	FDEF	
CCOC(=O)[C@@H]1C=C2C(=O)N3C=CC=C[C@@H]3N=C2N(C(C)C)/C1=N/C(C)=O	100288779	QWOHJKWZHLJYFE-YZSZHRGGSA-N	370.409	1.411	30	1	FDEF	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCON=C3CCCC3)[C@H]2SC1	29208941	JCGMILZVMWIADH-IUODEOHRSA-N	367.427	1.082	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	2356476449	IXKMCWHVMLFWQY-GTACMHHNSA-N	362.378	1.216	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](OC(=O)C(=CC)CO)[C@@H]12	2356539333	KOGNLNRVSGSMIV-KZNAEPCWSA-N	362.422	1.984	30	1	FDEF	
C=C[C@@]12CCN3Cc4c([nH]c5ccccc45)[C@](C(=O)OC)(CO1)[C@@]2(O)C3	2356566517	KVTCUOYRGHKESG-SLFFLAALSA-N	354.406	1.484	30	1	FDEF	
CN1C=C(C(=O)c2nc(C(=O)O)cc3c2[nH]c2ccc(O)cc23)N(C)C1	2356865966	VLTBOAWIRNHPJA-UHFFFAOYSA-N	352.350	1.979	30	1	FDEF	
NC(=O)c1cc2n(n1)-c1cc(C#C[C@]3(O)CCC[C@H]3F)ccc1OCC2	220010656	STRBREBEYWCQMF-IEBWSBKVSA-N	355.369	1.511	30	1	FDEF	
COC1=C/C(=C/N/N=C2/SCC(=O)N2c2ccc(O)cc2)C=CC1=O	15961583	QBCMNGYZAUEWLM-QNBOAHBYSA-N	357.391	1.886	30	3	FDEF	
Cn1c(O)c([C@@H](C#N)c2ccc(Br)cc2)c(=O)n(C)c1=O	1857536442	WHDCMGNSSOBQER-JTQLQIEISA-N	350.172	1.208	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C[C@H](O)[C@@](C)(O)[C@H]12	2356460000	GTTFSYDGVYKYEZ-KOVNWGBHSA-N	362.422	1.814	30	1	FDEF	
CCN1C(N/N=C\c2ccc([N+](=O)[O-])o2)=NS(=O)(=O)c2ccccc21	28951261	XJJFEKJHYJKWBZ-DHDCSXOGSA-N	363.355	1.696	30	1	FDEF	
C=C1CCC2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H]1O	2356545436	JQLIYZPDZGCDMT-KZNAEPCWSA-N	364.394	1.751	30	1	FDEF	
C=C1C(=O)C[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@](C)(O)[C@@H]1CC(=O)[C@](C)(O)[C@H]21	2356657828	VBKMYXUMSNQYAM-MEHBHDNZSA-N	364.438	1.427	30	1	FDEF	
C=C1[C@@H](O)C[C@@H]2C[C@]3(C)[C@@H](OC(C)=O)C[C@@](C)(COC(C)=O)[C@@H]3[C@@]12O	140204932	JAFUZUOUKMUWFZ-JXBLTTDBSA-N	352.427	1.586	30	1	FDEF	
O=C(NO)[C@@H]1COC(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)=N1	13474890	RLGZUCIHRJQYTR-HNNXBMFYSA-N	357.322	1.825	30	1	FDEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H]2C3=C[C@H]([C@H](O)C(C)(C)O)O[C@H]3OC[C@@H]12	2356622311	CWQXZHGXSAZDMP-AXBWEYINSA-N	366.454	1.291	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1[C@H]2[C@@](C)(O)CC[C@@H](O)[C@]2(C)C[C@@H]2OC(=O)C(=C)[C@H]21	238764539	JBJSUETZPQOLDN-LKMJIRPGSA-N	350.411	1.504	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@](C)(O)[C@@H]1CC(=O)[C@](C)(O)[C@H]21	2356545063	CKBHRSCVTFEJNI-UYTPRBHOSA-N	352.427	1.236	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	238740592	APOGLVUGPAVNAP-JKPWEPMYSA-N	362.422	1.982	30	1	FDEF	biogenic
NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc([N+](=O)[O-])c32)cc1	13470442	MDLCRDRHMKWDSB-UHFFFAOYSA-N	361.339	1.011	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CO)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	103537236	NTVXUOCTXZYKAY-NKTTZZHWSA-N	362.422	1.984	30	1	FDEF	biogenic,in-vitro
CN1C(N/N=C\c2ccc([N+](=O)[O-])s2)=NS(=O)(=O)c2ccccc21	28951256	ZGRZDLMODPAMBX-ZSOIEALJSA-N	365.396	1.775	30	1	FDEF	
CCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2c1C(=O)C(OC)=CC2=O	27866418	HZKZULAASDGNSI-UHFFFAOYSA-N	357.366	1.526	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@]1(C)OC(=O)C[C@@H]1[C@@H]2C(C)=O	2356487308	WMRHTMJUMYKGEN-QQTCLPSQSA-N	364.394	1.583	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(O3)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356540668	GDZUNXYZSHAMFN-UJRRQQMQSA-N	374.389	1.525	30	1	FDEF	
C=C1CCC2=C(COC(C)=O)C(=O)O[C@H]2C=C(C)[C@@H](OC(C)=O)CC1=O	2356610613	QSFGHNPWWLRLLB-ROUUACIJSA-N	362.378	1.959	30	1	FDEF	
Cc1cc(C#N)cnc1C(=O)Nc1cccc([C@@]2(CF)COCC(N)=N2)n1	143209288	DQUIQKUFQPXKNE-GOSISDBHSA-N	368.372	1.461	30	1	FDEF	
C[C@@](O)(C#Cc1cncc(-n2ccc3c[nH]c(=N)nc32)c1)c1nccs1	1857558132	LQVCLEKKDVOCNF-GOSISDBHSA-N	362.418	1.944	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=CC)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)CO	2356387009	DNYXRLCGHGHJGU-GXAQHZSOSA-N	362.422	1.695	30	1	FDEF	
Cc1cc(Sc2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	3918624	DFCLZQSMYJCUSR-UHFFFAOYSA-N	363.464	1.963	30	1	FDEF	
CC(=O)O[C@H](C)CC[C@@H](O)C=CC(=O)O[C@@H](C)CCC(=O)C=CC(=O)O	2356384095	KYDNYEGAUYICTF-DVOMOZLQSA-N	370.398	1.557	30	1	FDEF	
N#C[C@H](Cc1ccc(-c2ccn[nH]2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219318680	GDJIOCOQWHIURS-KRXQYRFLSA-N	353.401	1.907	30	1	FDEF	
O=C1CN(/N=C2\C(=O)N(Cc3ccc(F)cc3)c3ccccc32)C(=O)N1	1911580096	GGTXHHGULRSQLJ-PGMHBOJBSA-N	352.325	1.628	30	1	FDEF	
C=CCN([C@@H](C(=O)OC)C(C)C)S(=O)(=O)CCNCc1ccccc1	38143031	IMCZMXPKQMIKAV-QGZVFWFLSA-N	368.499	1.792	30	3	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](O)[C@H](OC(=O)C(C)C)/C(C)=C/CC[C@]1(C)O[C@H]21	238780402	UCYSLWNYIDTIAT-ZJFCXWNQSA-N	350.411	1.911	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)[C@H]3[C@H](C)[C@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]12	95884444	AECULMKGNBGPKV-QMDZANOLSA-N	360.406	1.734	30	1	FDEF	
O=C(O)CC[C@H](NC(=O)C1Cc2ccccc2C1)C(=O)OCCCS	13586976	XYPKRDLFTGYRNV-HNNXBMFYSA-N	365.451	1.614	30	1	FDEF	
N/C(=N\OS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1	169338715	QLNFSJNUGJKTSP-UHFFFAOYSA-N	366.311	1.529	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)C=C[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356604552	ZFTOTPYSZYPRPQ-WDGISKTCSA-N	350.411	1.958	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356607146	BMVJFNLJSZHNNS-TXDAXLQXSA-N	374.389	1.527	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C[C@@](O)(C2=O)[C@H](C)[C@@H](O)C1=O	2356793486	HGTZSYRRZZRPDD-WDLDBMKGSA-N	360.406	1.411	30	1	FDEF	
O=C1C=C[C@@]2(C[C@@H](O)OC3=C2C(=O)c2oc4cc(O)c(O)cc4c2C3=O)O1	5600719	GGOAIAMUTGCTLP-VOJFVSQTSA-N	370.269	1.068	30	1	FDEF	biogenic
COC[C@@](C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1C1CC2C1	219484109	BOYSWDYEONIIDR-DHRDCHLVSA-N	351.406	1.830	30	1	FDEF	
N#Cc1ccc(Cn2cncn2)cc1-c1ccc(OS(N)(=O)=O)cc1	45356957	GSLZUVHJGUWMRX-UHFFFAOYSA-N	355.379	1.447	30	1	FDEF	
CC(=O)[C@]1(O)C=C(NC(=O)/C=C/C=C/C=C/C2CCCCC2)C(=O)C[C@H]1O	238739291	FCCLSTZNVTWQAD-QERDOWBZSA-N	373.449	1.889	30	1	FDEF	
CN(Cc1nc2cc3c(cc2[nH]1)OCO3)S(=O)(=O)c1ccc(C#N)cc1	586928727	IBJJALUCROVLMP-UHFFFAOYSA-N	370.390	1.984	30	1	FDEF	
CN(C)C(=O)c1ccc2c(c1)[C@@H](c1ccc(B3OCCCO3)cc1)NCC2	962924219	ODLOPWPKTVNSSI-HXUWFJFHSA-N	364.254	1.756	30	1	FDEF	
N#C[C@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@H]1c1ccc(Cl)cc1	103131019	FBRDYYKUMLXWKM-BDAKNGLRSA-N	369.815	1.025	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@@]3(OC(C)=O)C[C@H]12	2356654237	XUKALFGLKSNDRK-KRZPQHPLSA-N	352.383	1.129	30	1	FDEF	
C/N=C(\NC#N)NCCSCn1nc(-c2ccc(C)cc2)ccc1=O	40466785	AGDPWROQDVIGPV-UHFFFAOYSA-N	356.455	1.556	30	1	FDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CNC[C@@H]2CCC(=O)O2)[C@H]2C(=C)[C@@H](O)C[C@@H]12	49031834	VJLHQOFHYPUZLL-LUJOEAJASA-N	361.438	1.343	30	1	FDEF	
CN(Cc1nc2nc(C#N)c(C#N)nc2[nH]1)S(=O)(=O)c1ccc(F)cc1	587169669	GXZSWSCGQBEHGY-UHFFFAOYSA-N	371.357	1.056	30	1	FDEF	
C[C@]1(O)C[C@@H](C[C@@]2(C)O[C@@H]2COc2ccc3ccc(=O)oc3c2)OC1=O	15212170	UMYAEKVHXDURJS-ARKSPBFVSA-N	360.362	1.786	30	1	FDEF	
C[C@@H]1SC(=C2C=CC=CC2=O)N[C@@H]1[C@H]1SC[C@@](C)(C(=O)O)N1C	2356704328	POSGHHRHGGIMCK-MQQCTCJLSA-N	352.481	1.835	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	33918179	VWJYWGYJIDQUEG-UPCUBGMPSA-N	362.422	1.984	30	1	FDEF	
COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4C(C)=C[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C	40380113	XDVMXYKLDQRHEI-UFKYXJHDSA-N	374.433	1.960	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1	95664336	FHENCCKZWFFWDZ-BBTUJRGHSA-N	354.450	1.602	30	1	FDEF	
CCc1ncnc(N2CCn3c(C)cnc3C2)c1C#Cc1ccc(N)nc1	149186772	QTWZXDBASAWFPR-UHFFFAOYSA-N	359.437	1.941	30	1	FDEF	
C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@](C)(CO)CC[C@@H](O)[C@]3(C)[C@@]2(O)C(=O)C1	238746599	ATNOHLXITGYFFR-ZRZRPREKSA-N	362.422	1.363	30	1	FDEF	
O=C(CCCOc1ccccc1C(=O)Nc1ncnc2[nH]cnc12)NO	1772651129	UGORVKFJJNGIEH-UHFFFAOYSA-N	356.342	1.270	30	1	FDEF	
CC1(C)Cc2c(nn(-c3ccccc3N3CCOCC3)c(=N)c2C#N)CO1	169730357	YIHCGXABPRIXEP-UHFFFAOYSA-N	365.437	1.911	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(O)=CCO)C=C(C)[C@]1(O)CC=C(C)[C@H]21	2356434274	KAAORAQGNIIKED-PPLBCVRQSA-N	362.378	1.087	30	1	FDEF	
C=C(CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)C(C)=CC)[C@@H](C1)N2C)C(=O)OC	2356563710	AOYQAZNNRNVKSE-JONQDZQNSA-N	365.426	1.762	30	1	FDEF	
Cn1ccc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc21	84634369	LIAOFGOYAHJPDX-MRXNPFEDSA-N	362.437	1.582	30	1	FDEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)N[C@@H](CO)C(=O)O)c1	587904823	YPVFXOMHOOYZPM-INIZCTEOSA-N	373.792	1.924	30	1	FDEF	
COCCn1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cc1=O	169706203	WUGUTMXRPUKOOD-INIZCTEOSA-N	352.434	1.962	30	1	FDEF	
Cn1c([N+](=O)[O-])cnc1-c1nnc(N/N=C/c2cccc(O)c2O)s1	28975848	KRXHEKQYRUYRFC-PJQLUOCWSA-N	361.343	1.704	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)[C@H](C)CO)[C@H]12	2356460437	VOOFFTMORIBISQ-ZFVVBOAOSA-N	350.411	1.673	30	1	FDEF	
C=C1[C@@H]2CC[C@H]3[C@]45[C@@H](O)CCC(C)(C)[C@H]4C[C@@H](O[C@@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O	197914914	NZUKZVZFHPRYMQ-RXCTXIDJSA-N	364.482	1.849	30	1	FDEF	
N#Cc1ccc(O[C@@H]2CCNC2)c(-c2cc(C(N)=O)c(NC(N)=O)s2)c1	96932958	LSURYHMYIRZBGK-SNVBAGLBSA-N	371.422	1.617	30	1	FDEF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Cl)nc(C#N)c2[nH]1	586939695	RLLIAINRYPACGX-SSDOTTSWSA-N	365.806	1.256	30	1	FDEF	
C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1	2356318358	JGOQBVNVEYEXPP-ARFHVFGLSA-N	369.556	1.855	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@]4(C)O[C@H]4CC[C@@]3(C)[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356470742	IVURTCGGYCNLQE-HELQEICZSA-N	362.422	1.911	30	1	FDEF	
COC1=CC(=O)C[C@@](C)(O)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O	2356494947	YDKPJFXWSXNUCX-SJORKVTESA-N	368.769	1.925	30	1	FDEF	
CC1=CC(=O)[C@H]2[C@@]3(CCC[C@@]2(C)COC(=O)CCC(=O)O)C(=O)OC[C@@H]13	2356559354	HHZSTRYAWAJBLU-JFSXXWSZSA-N	364.394	1.889	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C/C)[C@@H]2C(=C)C(=O)O[C@H]2/C=C(\C)[C@H](O)C[C@@H]1O	195155216	SDFKKMBWIQKUOQ-JEFFFEQXSA-N	362.422	1.980	30	1	FDEF	
C=C(C)C(=O)OC[C@]1(O)CC[C@@H](O)[C@]2(C)CC[C@@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	238744241	OQJPDNUNEOBMBT-XJCMGKNESA-N	350.411	1.506	30	1	FDEF	
N#CCNS(=O)(=O)C[C@H]1CC[C@H](c2nnn3cnc4[nH]ccc4c23)CC1	1772615122	ZVEYEYIPCYPFFW-HAQNSBGRSA-N	373.442	1.322	30	1	FDEF	
CNC(=O)OCc1c2c(n3c1[C@@H](OC(C)=O)CC3)C(=O)C=C(OC)C2=O	28011670	FZZFTXLENIXYMB-NSHDSACASA-N	362.338	1.261	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(O3)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356540670	GDZUNXYZSHAMFN-XEFMTXMXSA-N	374.389	1.525	30	1	FDEF	
CN(C)/C=N/c1nc(O)c2c(ncn2CCOC(=O)c2ccccc2)n1	17198088	QSCVYADRNBIJBE-VXLYETTFSA-N	354.370	1.610	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@]3(O)N=C(C)O[C@H]3[C@]2(C)[C@@]12CO2	169360526	VPAFCFZXLOFBST-HZOYKTJASA-N	363.410	1.338	30	1	FDEF	
NC(=O)c1cccc2c1O/C(=C\c1ccc(-c3nn[nH]n3)c(F)c1)C2=O	1857562334	XYMUVBUGCMKVJH-QPEQYQDCSA-N	351.297	1.721	30	1	FDEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCc1ccco1	2356322190	DBQXAVFRPPNMLW-BBWFWOEESA-N	360.527	1.519	30	1	FDEF	
C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C(=N\O)Cc2cc(O)cc(O)c2C(=O)O1	101499937	AQIHADOWQLMUNV-QKRIJOFVSA-N	365.382	1.478	30	1	FDEF	
C[C@]12CC[C@@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]1[C@H]1OC(=O)[C@@]2(O)[C@H]2O[C@@H]21	100266629	TXOMRNMZLZXJQP-GOWVJOHRSA-N	374.389	1.744	30	1	FDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	100784132	TVHWJBUVLOSPPI-OINYFDOUSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
C=C[C@]12C=CCN3CC[C@]4(c5cc(O)ccc5NC(=O)[C@]4(C(=O)CO)C1)[C@@H]32	2356735462	ATYHYLVKIPVPMW-ZIBCJSCZSA-N	366.417	1.350	30	1	FDEF	
CC1=C[C@]23O[C@]2(C[C@H](C)[C@@H]3C)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@@H](O)[C@H]1O)C2(C)C	2356759918	LDHVXLJFWFBOMR-JWCVWLCISA-N	364.482	1.690	30	1	FDEF	
COC(=O)NCCc1n[nH]c2c1C(=O)C=C(N(C)c1ccccc1)C2=O	45388508	WKBXNLQHNJOWNC-UHFFFAOYSA-N	354.366	1.708	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	96068565	RJLDWXDBZIDMEF-ARCJWRNYSA-N	362.422	1.499	30	1	FDEF	in-man
C[C@@]1(CO)[C@H]2C(=O)C=C3C[C@H]4C[C@]3(CC[C@]4(O)CO)[C@]2(C)CC[C@H]1O	2356326664	ZEEVIJMUZUXRSM-FJEFBTNGSA-N	350.455	1.185	30	1	FDEF	
C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1C(=O)C1CC1	1911579607	RIECHNBHNSMPHW-GFCCVEGCSA-N	351.414	1.196	30	1	FDEF	
O=C(NO)[C@@H]1CC2(CN1S(=O)(=O)c1ccccc1)SCCS2	103249744	HHLZOIRRBIWPTC-NSHDSACASA-N	360.482	1.131	30	1	FDEF	
CC(=O)O[C@H]1C[C@@H]2C[C@@H](OS(=O)(=O)c3cccc(C)c3)C[C@H]1N2C	28526184	OGXAKIFZEFQCDI-ABFRBSLYSA-N	353.440	1.867	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](OC(=O)C(C)=CCO)[C@@H]12	2356594579	VSSKJOWJRGBTGI-KZNAEPCWSA-N	362.422	1.984	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(=O)C(C)C)[C@H](O)C[C@H]12	2356679115	GZIMGDQFKSRIPK-BRWVUGGUSA-N	350.411	1.673	30	1	FDEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCCCCC)cc1	85592263	VSPRVWDBEBUJTK-OBKDMQGPSA-N	366.454	1.808	30	1	FDEF	biogenic,in-vitro
COc1cc(OC)cc(C(=O)OCCCCNC(=N)NCCS)c1	95590492	YVALYXGTKMCQMV-UHFFFAOYSA-N	355.460	1.685	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C(=O)O)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	257500398	OCSSJFLGODGXOU-SODZYJJGSA-N	360.362	1.121	30	1	FDEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1cnc(S(C)(=O)=O)nc1C(=O)O	587917956	WTPSLMCMXCVPDG-UHFFFAOYSA-N	366.782	1.640	30	1	FDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO)C1CCCCC1	13779290	RHWGGEKVTPKRQW-CFVMTHIKSA-N	355.479	1.601	30	1	FDEF	
N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2cc[nH]c2c1=O	1857635515	QXHPVHPQZWZDSP-OAHLLOKOSA-N	366.400	1.711	30	1	FDEF	
CC(=O)N1CCN(CC/N=C/C2=C(O)C[C@H](c3ccco3)CC2=O)CC1	101510710	PTXHZMBTQHDZSO-NPRIEWAGSA-N	359.426	1.773	30	1	FDEF	
O=C[C@@H]1CSCN1C(=O)[C@H]1CSCN1C(=O)OCc1ccccc1	28256295	PXOOURXXVOQWQK-ZIAGYGMSSA-N	366.464	1.799	30	1	FDEF	
C[n+]1c(-c2ccc(/C=N/Nc3nc(N)nc(N)n3)cc2)cn2ccccc21	26826064	XOBPLSFJSRHXMH-UFFVCSGVSA-N	360.405	1.226	30	1	FDEF	
COC1=C(OC)[C@H]2[C@H]3Cc4ccc(O)c(OC)c4[C@@]2(CCN3C)CC1=O	2356522673	OYKQTLWOKPWOOG-CBLJQSSYSA-N	359.422	1.992	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(CO)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356602921	PQZBSYGUPVOZNQ-YFHUEUNASA-N	358.390	1.800	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]12	102967491	VWJYWGYJIDQUEG-BNPOVORPSA-N	362.422	1.984	30	1	FDEF	biogenic,in-vitro
C=CCN1C(=O)[C@H](C)S/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	28651614	UDRAZLJPAPSOLJ-JKUBBFQSSA-N	359.367	1.757	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356475421	BAIHGBNYLVDYFA-SVELIZGLSA-N	360.406	1.688	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@]1(O)C[C@@H]3O[C@]3(C)[C@@H]21	2356516059	KIIPATPYZGTRNR-RIEVVKQBSA-N	360.406	1.831	30	1	FDEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=CC)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C	2356682214	OVTYCSVZYPFMKD-SAGLZJIZSA-N	362.422	1.695	30	1	FDEF	
CCC/C=C\C=C/C(O)=C1/C(=O)[C@H](C[C@@](O)(C(=O)O)C(C)C)N(C)C1=O	238783744	FQSWTHMMNDRFAI-MRGNFVPVSA-N	365.426	1.983	30	1	FDEF	
C=CC[C@@](C)(N)c1nc2ccc(C(=O)N3CCN(CCO)CC3)cc2[nH]1	587257550	FRVGPZOWLMBDTE-LJQANCHMSA-N	357.458	1.063	30	1	FDEF	
CC(=N/NC(=S)N(C)C)/C(=N\NC(=S)N(C)C)c1ccccc1	5850271	DTNIZTHKKUBNNT-HSVQFRAPSA-N	350.517	1.639	30	1	FDEF	
CC1=C(N2C[C@@H]2C)C(=O)c2c(COC(=N)O)c3n(c2C1=O)C[C@@H]1[C@H]3[N@@]1C	1857578883	RRWDDSRORXYTAY-WNTUNTAHSA-N	356.382	1.223	30	1	FDEF	
C[C@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]12	100266633	TXOMRNMZLZXJQP-TVHBPRHWSA-N	374.389	1.744	30	1	FDEF	
NC(N)=NS(=O)(=O)c1ccc(/N=C/c2coc3ccccc3c2=O)cc1	28524740	LXRFPFHAOYHABY-AWQFTUOYSA-N	370.390	1.506	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(=O)CCC)[C@]1(O)CCC(=O)[C@]21C	2356571458	RNJYRNWBMTZOCM-KTOBFBLQSA-N	350.411	1.938	30	1	FDEF	
CC(C)NC(=O)C1=COC2=NC(=O)N(Cc3cccc(C#N)c3)CCN12	74380157	YTFMPQTVJLLCJV-UHFFFAOYSA-N	353.382	1.548	30	3	FDEF	
C[C@H]1CC/C(=N\Nc2ccccc2C(=O)O)c2ncc(C(=O)NO)c(=O)n21	40465904	YZDOFYWRPVZVQD-PQHMUEMWSA-N	371.353	1.232	30	1	FDEF	
CC1=C(CCCNC(=O)NCCO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	45285731	FQFBTUUUVXQBNJ-IBGZPJMESA-N	360.454	1.745	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H](O)/C=C(/C)[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@H]12	238750676	PKEFTLXVPFZWFQ-SAOZZTFDSA-N	362.422	1.980	30	1	FDEF	
CSCCCCCCC/C(=N/O)SC[C@@H](N)C(=O)NCC(=O)O	95635854	AFUUQIYPOMVOTN-NVGQTZGUSA-N	365.521	1.739	30	1	FDEF	in-vitro
C/N=C(/C#N)[C@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21	587743165	WAUAONOZQLNFPD-IORHOSCESA-N	354.179	1.997	30	1	FDEF	
CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	14693028	AUGQEEXBDZWUJY-PPXQIISCSA-N	366.410	1.125	30	1	FDEF	endogenous,in-man
CC(=O)C1=C(O)[C@](C)(c2c(O)c(C)c(O)c(C(C)=O)c2O)C(O)=CC1=O	100197865	LJGUUAGEPSXHMI-SFHVURJKSA-N	362.334	1.998	30	1	FDEF	in-vitro
C[C@]1([C@H](O)CO)CC[C@]2(C)C3=CC(=O)[C@H](O)[C@](C)(CO)[C@@H]3CC[C@@H]2C1	2356425978	UZAGBVGAZDIXDM-KIYQTSDFSA-N	352.471	1.431	30	1	FDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@H](CC(C)=O)C[C@@H]3OC	15204294	WIXFPFOILOMAPF-WPRPVWTQSA-N	362.334	1.825	30	1	FDEF	biogenic
C#CCN1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1	84615410	FHUXSSIKFSRGNS-UHFFFAOYSA-N	370.384	1.324	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)C3=CC(=O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	238738932	BMVJFNLJSZHNNS-LPHSGEBLSA-N	374.389	1.527	30	1	FDEF	
C=CCN1C(=O)S[C@H](Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)C1=O	587039856	WDOOITFYMLTQTN-SECBINFHSA-N	366.424	1.003	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)CN1C[C@H]2C[C@H](C1)c1c(Cl)ccc(=O)n1C2	1857766728	LCNBZIYDKPVSET-MCIONIFRSA-N	360.845	1.435	30	1	FDEF	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@H](C(=O)CO)CC[C@H]12	2356345012	IIBOWSHDTFRYKU-JEVCQEJWSA-N	362.466	1.926	30	1	FDEF	
CC(C)=C[C@@H]1O[C@]23C(=O)C=CC(=O)[C@]24O[C@@H]4[C@@H]2[C@H](CC[C@]2(C)O)[C@]3(C)C1=O	2356382556	FSOHFGAQOZQURA-GCXKDZEGSA-N	372.417	1.302	30	1	FDEF	
CC(C)C1=CC(=O)[C@]2(C)C[C@]3(O)O[C@]4(C(=O)[C@]13C)[C@H](O)[C@@H](C)CC[C@]24O	100898318	GUZTTZMSRBAQKX-PCPWBOBISA-N	364.438	1.116	30	1	FDEF	in-vitro
CC1=C(C(=O)OCCOCCS)[C@H](c2cccc(O)c2)NC(=S)N1	28827169	RLERWPRZYYGOAA-AWEZNQCLSA-N	368.480	1.675	30	1	FDEF	
C=C1C[C@H](OC(=O)[C@@H](C)CO)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	238768939	PMEAIKAPEVRFCE-YJGFUPBESA-N	350.411	1.217	30	1	FDEF	
O=C1O/C(=C\c2ccc(O)c(O)c2)C(=O)C(c2cc(O)ccc2O)=C1O	238780548	PVXXMVFQPHEMMT-NSIKDUERSA-N	356.286	1.945	30	1	FDEF	
C=C(C(=O)OC)[C@@H]1CC[C@H](C)[C@H]2C(=C(C)C(=O)[C@H]2NS(C)(=O)=O)C1	1857564822	VZWICMSBSDALLU-WRESQXIRSA-N	355.456	1.585	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)CC[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)O3	2356625622	SSPTWKWBHXIOBY-WCVDCBDPSA-N	366.410	1.232	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@@H](CO)[C@H](c3ccc(C#CCC(C)C)cc3)[C@@H]2C1	95795000	JEIGSWUEAJXIOX-CNNODRBYSA-N	368.477	1.992	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12	238745462	ISXKHMGADCEXKD-LXKLLBPYSA-N	360.406	1.831	30	1	FDEF	
C=CC(C)(C)[C@]12C=C(OC)C(=O)N3[C@H](C)C(=O)N[C@@]31N(O)c1ccccc12	2356335394	YXPGFDAICHAMPT-TVNIXMEMSA-N	369.421	1.890	30	1	FDEF	
CC(=O)Nc1ccc(NC(=O)C2=C/C(=C3/C=CC(C)=CC3=O)NN2)cc1	104019692	SFBPCFKPYNQHCN-FOCLMDBBSA-N	350.378	1.915	30	3	FDEF	
Cn1cc(CN2C[C@H](F)[C@@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cn1	2356300454	WSLPAWMIFSRPKP-YOEHRIQHSA-N	354.389	1.907	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@H](C)CCCO)[C@H](O)[C@H]12	2356533780	SLCSQFRHNQJIOD-PREXVCJDSA-N	352.427	1.753	30	1	FDEF	
COc1cc2c(cc1OC)[C@@]13C[C@H](OC)C(=O)C=C1CCN3C(=O)C2=O	2356586232	QKDKQEMXPXECKA-QFBILLFUSA-N	357.362	1.242	30	1	FDEF	
O/N=C\c1cc[n+](COCCCCOC[n+]2ccc(/C=N\O)cc2)cc1	28872338	OEQKTENYDBDYOE-UHFFFAOYSA-P	360.414	1.306	30	1	FDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H](O)[C@@H]3O	85932755	GDUDOACZUAVXMK-HXRPTQKMSA-N	350.455	1.953	30	1	FDEF	in-man
CCCCCCCCCCOC(=O)COC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO	43241988	MDIICUASCHLVRV-XJKSGUPXSA-N	374.430	1.735	30	1	FDEF	
COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@@H](O)C(=O)/C=C/C[C@@H](C)OC2=O	135706108	NEQZWEXWOFPKOT-CKWCEWMGSA-N	362.378	1.600	30	1	FDEF	
N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CC4)CC3)C2)cc1	49088453	RWYOMMKXBMSEFT-RBUKOAKNSA-N	354.454	1.364	30	1	FDEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2cccc(Br)n2)C1	1857562688	ABFPMANROLVQGN-UJFYRASASA-N	356.220	1.991	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)[C@](C)(O)[C@H]1CC=C(C)[C@@H]21	2356376819	ZSVRZIYWCGQHMU-VLNLKFHZSA-N	362.422	1.670	30	1	FDEF	
CCNC(=O)OCc1c2c(n3c1[C@@H](O)CCC3)C(=O)C(C)=C(OC)C2=O	29344292	OGPRSOSULPJQJR-NSHDSACASA-N	362.382	1.861	30	1	FDEF	
CCOC(=O)N1CC[C@@]2(CC(=O)c3cc(/C=C/C(=O)NO)ccc3O2)C1	116484316	CAIHRXBWGXOBRQ-MJICGBHWSA-N	360.366	1.771	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(COC(=O)[C@H](C)CO)=CC[C@H]12	2356566704	QIYOVPDVPYZLAL-CSMYWGQOSA-N	350.411	1.675	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@@H]3C(=C)C(=O)O[C@H]3[C@H]1O)O2	2356739583	LEMMNOMGQFFVKL-UFEHZTMNSA-N	374.389	1.525	30	1	FDEF	
O=CCN1C(=O)[C@@H](NC(=O)OCc2ccccc2)N=Cc2ccccc21	73137961	KZJIHWCCXWOOFE-QGZVFWFLSA-N	351.362	1.904	30	1	FDEF	
N#Cc1ccc2c(c1)c([C@@H]1NS(=O)(=O)c3ccccc31)cn2CC(=O)O	49115962	GFTCHJMXHPFNPV-GOSISDBHSA-N	367.386	1.979	30	1	FDEF	
N#Cc1ccc(Nc2nc(Nc3cc[nH]n3)nc(Nc3cc[nH]n3)n2)cn1	84688561	HMJMXXBTAOZFKA-UHFFFAOYSA-N	360.345	1.815	30	1	FDEF	
O=C(NC1(C(=O)NO)CCNCC1)c1ccc(C#Cc2ccccc2)cc1	96910091	ITCQSQJQQJUQMX-UHFFFAOYSA-N	363.417	1.444	30	1	FDEF	
CC(=O)[C@]1(O)C=C(NC(=O)C=CC=CC=CC2CCCCC2)C(=O)C[C@@H]1O	2356419033	FCCLSTZNVTWQAD-PZJWPPBQSA-N	373.449	1.889	30	1	FDEF	
C[C@@](N)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO	26643760	XIOQDQAMCAXVAV-MRXNPFEDSA-N	350.396	1.475	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C3/C(=O)O[C@@H]3[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	238740121	WRTAOKRTHZOKQC-CUYCEUEGSA-N	374.389	1.765	30	1	FDEF	biogenic
CCN/C(=N\S(=O)(=O)c1cccc(O)c1)N1CC2(C=N1)CCCC2	143056441	APUZUMIUOBMCPE-UHFFFAOYSA-N	350.444	1.908	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCC=C(CO)C[C@H]2OC(=O)C(=C)[C@H]12	299812532	HWLLDIMNUIOXAQ-MWQQHZPXSA-N	350.411	1.673	30	1	FDEF	
C[C@@](O)(C=O)[C@@H](O)COc1ccc(CCNC(=O)c2ccccc2)cc1	2356338297	SWCGHBCMQFDCAH-AZUAARDMSA-N	357.406	1.349	30	1	FDEF	
CCOC(=O)[C@@H]1C=C2C(=O)N3C=CC=C[C@H]3N=C2N(C(C)C)/C1=N/C(C)=O	100288773	QWOHJKWZHLJYFE-OZBMMWBBSA-N	370.409	1.411	30	1	FDEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@H](OC)C[C@@H](CC(C)=O)O1	2356494071	QNXRINGDKHOPQN-PSASIEDQSA-N	362.334	1.523	30	1	FDEF	
CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(C)=O)C[C@@H]2[C@@H](C=C1C)OC(=O)[C@@H]2C	2356579922	IKMSENMNMRIMLF-GCWBUCPQSA-N	366.410	1.925	30	1	FDEF	
CC(C)S(=O)(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)Cc1ccccc1	36287386	VMYAFUQSYZCIBA-JKSUJKDBSA-N	352.456	1.115	30	1	FDEF	
Cc1ccccc1NC(=O)[C@@H]1Cc2ccc(OCC(=O)NO)cc2CN1	45370892	ZXVSXNSLJRCINL-KRWDZBQOSA-N	355.394	1.532	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@@]1(C)[C@H](C[C@@H]3O)[C@](C)(C(=O)O)C[C@H](O)[C@@H]1O	199395551	OQJXOOXQHWUZEZ-NFVJOFABSA-N	364.438	1.132	30	3	FDEF	
C=C(CCCO)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](O)(CCNC(=N)NC)[C@@H]2C1	2356350455	CLNFVVYFMAURGO-RISVGRPXSA-N	367.534	1.757	30	1	FDEF	
N=C(NN=Cc1ccc2c(c1)OCO2)NN=Cc1ccc2c(c1)OCO2	8622584	ASJXDSRAVCLDAQ-UHFFFAOYSA-N	353.338	1.626	30	3	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(=CC)CO)[C@@H]12	2356532351	WQBVXCQSQYBGGT-XMTFNYHQSA-N	362.422	1.982	30	1	FDEF	
COC(=O)C(=O)c1nc(N)sc1C#Cc1cc(Cl)ccc1OC	587920784	NEDHSMPLWRSNIS-UHFFFAOYSA-N	350.783	2.143	30	1	FDEF	
CC(=O)OC1=CC2=C3c4ccc(OC(C)=O)cc4OC[C@]3(O)CC2=CC1=O	45384710	IEBBTHCFSQXRCQ-HXUWFJFHSA-N	368.341	1.849	30	1	FDEF	
N/C(=N\O)c1ccc(-c2cnc(-c3ccc(/C(N)=N\O)nc3)s2)cn1	49784037	RUGYVSSGKKPWNW-UHFFFAOYSA-N	355.383	1.456	30	1	FDEF	
N/C(=N\O)c1cccc(OCCCCCOc2cccc(/C(N)=N/O)n2)n1	42921761	OQKUMUKTNUIQCY-UHFFFAOYSA-N	374.401	1.294	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)/C=C/[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238756512	QUQPZVOBOIBITF-DMCKIXOESA-N	362.422	1.980	30	1	FDEF	
COc1cc(O)c2c(c1)/C=C\C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O	165535070	NEQZWEXWOFPKOT-SHGDGUJSSA-N	362.378	1.600	30	1	FDEF	
C=CC(C)(C)[C@@]1(CCNC(=O)CC[C@H](N)C(=O)O)C(=O)Nc2ccccc21	1857573474	VYFMZWTUDHSVAL-VBKZILBWSA-N	373.453	1.787	30	1	FDEF	
C=C1CO[C@]2(O)[C@H](O)[C@H](C)[C@@H]3CC(C)(C)[C@H](OC(=O)C(C)C)[C@@]34O[C@]142	2356322881	CPYVTUKOCGCYQF-UHJBYGKVSA-N	352.427	1.394	30	1	FDEF	
C[C@@H]1CCN2C(=O)C(C(=O)O)=CNC2=C1/C=N/c1ccccc1C(=O)O	100770829	WDCGWRPXIVJGPY-OQOREVAYSA-N	355.350	1.739	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CN(Cc2ccc(-c3ccn[nH]3)cc2)C[C@@H]1N	28955106	RUZHNUBTFCTKON-KSZLIROESA-N	364.453	1.350	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	29134107	OQULIVDFDLHSKR-OFHBECOOSA-N	362.422	1.911	30	1	FDEF	biogenic
CS(=O)(=O)ON1C(=O)C[C@H](Cc2cccc(C(F)(F)F)c2)C1=O	40724080	DNCFDWZXSOXJSD-VIFPVBQESA-N	351.302	1.514	30	1	FDEF	
C[C@]12CCC[C@@]3(C)[C@H]1[C@@H](C[C@@]1(CO1)[C@]31CC[C@]3(CO[C@@H](O)C3)O1)OC2=O	84713668	IARPMRDAHBVKSU-DXCLIKKFSA-N	364.438	1.924	30	1	FDEF	
O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccccc1C(=O)O	145492835	KUPVNIYCJZKGBC-UHFFFAOYSA-N	361.335	1.400	30	1	FDEF	
C=C(C)[C@@H]1CC=C(CN(OC)[C@H]2O[C@@H](CO)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]2O)CC1	299835496	WFMWGEUXTAXSPK-GGUVTUNTSA-N	368.434	1.270	30	1	FDEF	
C=CC(C)(C)[C@]12C=C(O)C(=O)N3[C@@H](C)C(=O)N[C@@]31N(O)c1ccccc12	2356799522	UNSBPRMVTRXQEW-ZKWAXGPOSA-N	355.394	1.802	30	1	FDEF	
C[C@H](CS)C(=O)N1C[C@@H](S(=O)(=O)c2ccccc2)C[C@H]1C(=O)O	40503827	ZJAFSOKXFCWPPA-WXHSDQCUSA-N	357.453	1.080	30	1	FDEF	
C=C(C)C(=O)O[C@H]1[C@@H](O)C(=C)C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@@H]31)O2	238771831	DTBCAXUURQBSJO-VHWJNRFISA-N	360.362	1.135	30	1	FDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(CO)nc1	587887619	VINTWJKPVBUJLE-UHFFFAOYSA-N	350.205	1.986	30	1	FDEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@]12COC(CO)=CC2=O	587619022	WMBZFHUHYDJGST-APWZRJJASA-N	354.314	1.568	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](O)[C@H]12	5747852	QFJNAUKGMNMIGV-IZZBGLMFSA-N	366.410	1.375	30	1	FDEF	biogenic,in-vitro
Cc1ccc(NC[C@@]2(/N=C/c3ccccc3)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	18036910	ZNMOICNZBWEVDS-OXEZDJLCSA-N	356.422	1.335	30	1	FDEF	
CC(=O)O[C@@H]1C#C/C=C/C#CC[C@H]2C(=O)N(C(=O)NCc3ccccc3)[C@H]12	169364335	AODBKUNLJLLZHM-RFFLOCSQSA-N	362.385	1.622	30	1	FDEF	
C[C@@H]1CCC(/C=N/c2ccc(CC(=O)O)cc2)=C2NC=C(C(=O)O)C(=O)N21	100769690	ZNBGTJZAUZCVFV-GXBAXFRPSA-N	369.377	1.810	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)OC(=CC2=O)/C(CO)=C/[C@H]2OC(=O)C(=C)[C@@H]21	103556245	HTMCLLSRQWRPTN-GTSLIRNRSA-N	360.362	1.136	30	1	FDEF	biogenic,in-vitro
CC=C(C)C(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@@H](O)[C@]12C	2356617958	YGMSBTYPDAMYOR-JPNNFFNQSA-N	364.438	1.846	30	1	FDEF	
CCCS(=O)(=O)NC(=O)[C@@]1(C)CCN(C(=O)c2ccc(C#N)cc2)C1	61896081	JSODUXSYGMGQKX-KRWDZBQOSA-N	363.439	1.266	30	3	FDEF	
CCCCC[C@@H](O)CCCCCCC(=O)CCN(O)C(=O)[C@H](N)CO	2356751931	YESYQRVJZKHZCB-NVXWUHKLSA-N	360.495	1.765	30	1	FDEF	
CC(=O)O[C@H]1C=CC(=O)O[C@@H](C)CCCC=C[C@@H](OC(C)=O)[C@@H]2O[C@H]12	2356854095	RLJLAKUMPAHGSQ-WHFBVOCDSA-N	352.383	1.845	30	1	FDEF	
Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@@]4(O)CC[C@@]12CO2	36216092	IOCPLHBVEWTIOU-PQLHGUBISA-N	355.434	1.725	30	1	FDEF	
Cn1cnc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1CO	587889098	FYOSHUYJMKPYEH-UHFFFAOYSA-N	352.221	1.930	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CC[C@@](O)(COC(=O)C(C)C)[C@@H]3C[C@H]12	13585456	BVMOSNAJPLSEPC-SMTUBYSVSA-N	352.427	1.586	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@H](O)[C@@]21C	2356331893	UZRWQWPUZUYWAB-XMSZFJSASA-N	364.438	1.990	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C=C2CC[C@@H]3O[C@@]3(C[C@@H]3OC(=O)C(=C)[C@@H]31)[C@@H](O)OC2	2356477815	JESBWCSVEJQENS-LQDAGBJNSA-N	362.378	1.169	30	1	FDEF	
C=C1C[C@](O)(OC(=O)C(C)=CCO)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@H]12	2356634782	NVIVIXPXAPLUEY-RBGCFLLDSA-N	362.422	1.877	30	1	FDEF	
CSCC[C@H](NC(=O)Cc1cccc(NC[C@@H](N)CS)c1)C(=O)O	26668465	DYODOZKNLWDKGU-OCCSQVGLSA-N	371.528	1.221	30	1	FDEF	
CCCS(=O)(=O)OCCCCCCNCCOS(=O)(=O)CCC	95785111	ROJOYCVHDWXDQM-UHFFFAOYSA-N	373.537	1.649	30	1	FDEF	
COC1=C/C(=C/Nn2c(S)nnc2-c2[nH]nc3c2CCC3)C=CC1=O	15962004	QGKPQCXWWYUUEQ-CMDGGOBGSA-N	356.411	1.542	30	3	FDEF	
COC(=O)[C@@H]1[C@H]2C[C@H]3N(C)[C@@H](N4CC[C@]15c1ccccc1N[C@]345)[C@]21O[C@@H]1C	2356347290	FHTDYQPJENJJDD-MBWNHOONSA-N	367.449	1.372	30	1	FDEF	
C=CCOC(=O)N[C@@H](c1ccc(F)c(F)c1)[C@@H](C(=O)COC)C(=O)OC	8689814	QJTLJHYYPFPSSY-CABCVRRESA-N	371.336	1.923	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@@H](OC(=O)C(=CC)CO)[C@H]12	2356680248	AMFTWHJHJNACRE-RNKNFESXSA-N	374.389	1.527	30	1	FDEF	
COc1cccc2c1[C@H](O)[C@]1(O)CCC3=C(C(=O)C[C@H](C)[C@@H]3O)[C@@H]1[C@H]2O	2356785088	RJWQJLOBPVJMCW-RZGSMBCTSA-N	360.406	1.183	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(CO)CCC[C@](C)(CO)[C@H]1C[C@H]3O	38793072	WXQUCBGDXVGUBN-IIRAHQKESA-N	350.455	1.041	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@@](COC(C)=O)(OC(C)=O)CC[C@H]1O	138556930	UXSXXZZAMNPKBG-NNRKOQHJSA-N	366.410	1.520	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](O)[C@H]1[C@@H]2OC(=O)[C@H](C)CC	238771867	YFCCDAJFLJBKGC-VNUJMSABSA-N	362.422	1.814	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC(C)C)cc3)[C@H]2C1	95794996	JEIGSWUEAJXIOX-WOIUINJBSA-N	368.477	1.992	30	1	FDEF	
C=C1C[C@H](C[C@](C)(O)[C@@H]2COc3ccc4ccc(=O)oc4c3O2)OC1=O	13399285	QOASRYFWAJXZRX-UHYGZKCKSA-N	358.346	1.946	30	1	FDEF	biogenic
Cc1cc(CS/C(N)=N/C(=N)N)c(C)cc1CS/C(N)=N/C(=N)N	14966613	UQMGTQSCMRRWFV-UHFFFAOYSA-N	366.520	1.186	30	1	FDEF	in-vitro
N#C[C@@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@@H]1c1ccc(Cl)cc1	103131014	FBRDYYKUMLXWKM-DTWKUNHWSA-N	369.815	1.025	30	1	FDEF	
CC(=O)N1CCC[C@@]2(CC1)CC(=O)c1cc(/C=C/C(=O)NO)ccc1O2	116484712	WRMCETABBWYZSJ-FHHGHWCOSA-N	358.394	1.942	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@]12O	2356651210	FZIMMWCUIWUUCH-OLMMMNRUSA-N	350.411	1.814	30	1	FDEF	
NC(N)=NC(=O)c1nc(Cl)c(Nc2cnc3ccccc3c2)nc1N	40395285	BSULSCYKRVZKJB-UHFFFAOYSA-N	356.777	1.418	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21COC(=O)C(C)C	238755034	QKUZBNBDSGKJEJ-RNCSTSBQSA-N	350.411	1.794	30	1	FDEF	
C=C1CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCn1c(=O)cc[nH]c1=N	1857573310	QAEYPRPAYAZUNH-DSVUEQLOSA-N	361.486	1.788	30	1	FDEF	
COc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1S(N)(=O)=O	1857586217	CXJOSJDTFOGPPI-GORDUTHDSA-N	361.375	1.967	30	1	FDEF	
CN(CCC#N)c1nc(N(CCO)C2CCNCC2)nc2ccsc12	1911584474	XKXISXGVOOYIOZ-UHFFFAOYSA-N	360.487	1.592	30	1	FDEF	
CC[C@]12C=CC(=O)N3CC[C@]4(c5ccccc5N[C@]45O[C@@]5(C(=O)OC)C1)[C@@H]32	2356508687	NWCQJLLUJNUGFK-BWUHRYBWSA-N	366.417	1.959	30	1	FDEF	
CC(=O)OC[C@]12CC[C@@H]3[C@H](C=C(C)[C@H](OC(C)=O)[C@H](O)[C@H]1O2)C3(C)C	2356527742	ISKWCIOBLSJVHG-CLCAGADWSA-N	352.427	1.992	30	1	FDEF	
O=C(O)c1cccc2c1CCN[C@]21c2ccccc2OC(=O)[C@@H]1[N+](=O)[O-]	963136148	YTEYDYYHHGJXKS-YJBOKZPZSA-N	354.318	1.338	30	1	FDEF	
NC1=C(N)[C@@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C1=O	962952572	IALAVBLMTVZTKQ-MRXNPFEDSA-N	353.344	1.264	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O	13783704	BOJKULTULYSRAS-GRRVQPTASA-N	350.455	1.963	30	1	FDEF	
C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)[C@@H](C)[C@H]21	2356464088	WSRGRZRMKSTDQJ-ORQFMDKSSA-N	350.411	1.673	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(CO)=C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356615163	WWQFQBLLNPLMNS-RCCFBDPRSA-N	362.422	1.984	30	1	FDEF	
COC1=C[C@H](C(=O)NCCNC(C)=O)[C@H](C)[C@H](c2ccccc2)CC1=O	72135655	UBHCIKLQTALFOQ-XYPHTWIQSA-N	358.438	1.778	30	1	FDEF	
Cc1ccc(N2CCN(CCNCC(=O)N3CCC[C@H]3C#N)C2=O)cc1	43066118	SUGOLALVQULZQB-KRWDZBQOSA-N	355.442	1.341	30	1	FDEF	
Cc1cc2ccc3c(c2c[n+]1[C@@H](CC(N)=O)C(=O)O)O[C@@H](C(C)(C)O)C3	14636680	JMVCZJHRVDYPCL-LSDHHAIUSA-O	359.402	1.011	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@@]4(C)O[C@H]4CC[C@@]3(C)[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356470743	IVURTCGGYCNLQE-IRQWHZHQSA-N	362.422	1.911	30	1	FDEF	
C=CCc1cc(CCC(=O)NC)ccc1C#C[C@@]1(O)CN2CCC1CC2	27657282	SMXNLJJCTDDAFT-JOCHJYFZSA-N	352.478	1.902	30	1	FDEF	
Cn1c2nc(=O)n(CCCCCCS)c(=O)c-2nc2ccc(C#N)cc21	26181504	SIPMMPSXXYJQKJ-UHFFFAOYSA-N	369.450	1.957	30	1	FDEF	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cc(C#N)c(C#N)cc2[nH]1	586930252	OPKMISKGFSPPPQ-UHFFFAOYSA-N	367.390	1.841	30	1	FDEF	
C/C1=C\[C@]2(O)OC[C@@]3(C)O[C@@]23CC[C@](C)(O)/C=C/C[C@@](C)(O)[C@@H](O)CC1	169348033	AVXDNMHXRAPSJK-SBFDNRRKSA-N	368.470	1.562	30	1	FDEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CC[C@]2(O)C(=O)CO	1857621885	NBOPGWCQYLBUPH-MLHLJQGRSA-N	362.466	1.926	30	1	FDEF	
COc1ccc(NC2=CC(=O)c3cccc(S(N)(=O)=O)c3C2=O)cc1	103138832	LVNNFAMRKAOQFA-UHFFFAOYSA-N	358.375	1.718	30	1	FDEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@@](C)(O)C[C@]3(O)C1=O)C2(C)C	2356517640	PSYHYARVKXLDQQ-GFKWCDMTSA-N	350.455	1.588	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1C[C@@H]3O[C@]3(C)[C@H]12	2356535740	ISXKHMGADCEXKD-JZVOWAHYSA-N	360.406	1.831	30	1	FDEF	
CC(=O)N1c2ccccc2[C@]23CCN4CC(=CCO)[C@@H](C[C@H]42)[C@H](C=O)[C@H]13	2356664502	XHSGZRBNDZRGLN-XTRBZBHRSA-N	352.434	1.501	30	1	FDEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H]1O[C@H](O)[C@@]23CCCC(C)(C)[C@@H]3[C@@H]1O	2356835900	KVIJSXHLGVTYGT-JGLNRKDHSA-N	362.422	1.807	30	1	FDEF	
COC(=O)/C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)=C/C(=O)O	587874570	BYRWXBKNRSCHSJ-DHZHZOJOSA-N	370.188	1.840	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@H]3O	14812334	GDUDOACZUAVXMK-AUGGDMFVSA-N	350.455	1.953	30	1	FDEF	endogenous,in-man
C[C@]12CC[C@@]34COC(=O)[C@@H]3C=CC(=O)[C@@H]4[C@@]1(C)C[C@@H](C1=CC(=O)O[C@@H]1O)O2	15165851	OFFWVMVRJLULKC-GWQAYFFXSA-N	374.389	1.050	30	1	FDEF	
C[C@@H]1OC(=O)c2c(O)cc(N)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	169333045	MWUMPSGYUKJWIJ-CFUKBDAYSA-N	361.394	1.420	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](CO)CC/C=C(\CO)C[C@H]2OC(=O)C(=C)[C@H]12	169364808	HWLLDIMNUIOXAQ-DGLBRPPSSA-N	350.411	1.673	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H](O)[C@@H]1[C@H](OC(=O)C(C)=CC)[C@@]1(C)C(=O)C=C[C@H]1[C@H]2C	2356431958	LMPDPCMZPQKHGQ-DVSDZHBDSA-N	360.406	1.734	30	1	FDEF	
C=C1C(=O)[C@]23C[C@@]1(F)CC[C@H]2[C@@]12C=CC(=O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	101922700	BADANAFMCOHHSL-KSPAXGJSSA-N	374.364	1.480	30	1	FDEF	
CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(C)=O)C[C@H]2[C@H](C)C(=O)O[C@H]2C=C1C	2356579927	IKMSENMNMRIMLF-GZVTUANZSA-N	366.410	1.925	30	1	FDEF	
C=CCNC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@H]1O3	226393343	TZJACDJCWNSDGB-OLMMMNRUSA-N	358.825	1.924	30	1	FDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@H](O)[C@@H]3O	85932750	GDUDOACZUAVXMK-OOKOIGBISA-N	350.455	1.953	30	1	FDEF	in-man
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@]2(C)O)[C@@H]2C[C@@H]2C1=O	3951730	AOIMJPBSLSNZMU-NZMVCBSFSA-N	355.394	1.960	30	1	FDEF	
Cc1ccn2nc(S(=O)(=O)Nc3c(C#N)ccc4cccnc34)nc2n1	103286344	JRBGSXSTFAMCCR-UHFFFAOYSA-N	365.378	1.653	30	1	FDEF	
C[C@@H]1CN(c2ncc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)C1CC1	1911585990	HVLNEBORDHWAQK-GFCCVEGCSA-N	351.414	1.196	30	1	FDEF	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	118913631	YWTDWORQGPLRLL-MKPWXQIBSA-N	364.482	1.717	30	1	FDEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1C[C@@]23O[C@@H]2CCC(=C[C@@H]2OC(=O)[C@H](C)[C@@H]21)CO[C@@H]3O	2356740395	FJHYOVJXDRUWEY-SDWJWHMUSA-N	364.394	1.249	30	1	FDEF	
CN(c1ccccc1)S(=O)(=O)N1CCC(CCCC(=O)NO)CC1	73140788	RHBPRBVWGHACDG-UHFFFAOYSA-N	355.460	1.755	30	1	FDEF	
C/C=C1\CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(C=O)C(=O)OC	137636518	RHBAENOZUZWALZ-XYOKBCDHSA-N	366.417	1.815	30	1	FDEF	
COC(=O)C[C@@H]1C(=O)C=CN(CCc2c[nH]c3ccc(OC)cc23)C1=O	957743195	DHLHNGBFPJEETL-OAHLLOKOSA-N	356.378	1.823	30	1	FDEF	
OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N/Cc3ccc(Cl)c(Cl)c3)N12	1772598018	MBGMEUGFUBOTTR-LWPKIYLGSA-N	363.266	1.363	30	1	FDEF	
C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	15111206	NOASRRBRAULRFQ-CKIHYPLBSA-N	362.422	1.814	30	1	FDEF	
Cn1c(O)nc2[nH]c(SC/C(=N/O)c3ccc(Cl)cc3)nc2c1=O	1857585077	BMVFEDZLWPPXNC-OCKHKDLRSA-N	365.802	1.986	30	1	FDEF	
C[C@H](CCCCC(=O)NO)Nc1c(Nc2ccc(N(C)C)cc2)c(=O)c1=O	1857652174	COTJKJPRKORRNQ-GFCCVEGCSA-N	374.441	1.958	30	1	FDEF	
CC(C)C[C@H](C(=O)NO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	26261431	VFEZBZKVMQPXIZ-DZGCQCFKSA-N	361.398	1.448	30	1	FDEF	
CC(=O)C1=C(O)[C@@](C)(c2c(O)c(C)c(O)c(C(C)=O)c2O)C(O)=CC1=O	100197868	LJGUUAGEPSXHMI-GOSISDBHSA-N	362.334	1.998	30	1	FDEF	in-vitro
C=C1C(=O)[C@]23[C@H](O)[C@@H](O)[C@@H]1C[C@H]2[C@@]1(C)CCC[C@@](C)(CO)[C@H]1C[C@H]3O	2356522949	AEVJUXOVPDPKGQ-WTZNDIHRSA-N	350.455	1.039	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](O)[C@H](OC(=O)C(C)C)[C@@H]12	2356620535	WCFCRMUJJLMZMM-LTIDMASMSA-N	350.411	1.672	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(CCC)c1=O)[C@H](c1ccccc1)CN2	82210484	FWCBIQWNRQMOSA-AWEZNQCLSA-N	354.410	1.950	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238756666	BAIHGBNYLVDYFA-QNMURNHNSA-N	360.406	1.688	30	1	FDEF	
O=C(O)[C@@H]1CNCCN1CCON=C(c1ccccc1)c1ccccc1	299862069	JDRGVBKIJNEWKF-SFHVURJKSA-N	353.422	1.814	30	1	FDEF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@@H]1C(C=O)C=O	963137989	FSWBUQPWWXQJCI-QWRGUYRKSA-N	354.384	1.445	30	1	FDEF	
COc1cc(C(=O)NCCc2ccc(/C=C/C(=O)NO)cc2)ccc1O	1772611986	HAJOJTMLNLRYFW-RMKNXTFCSA-N	356.378	1.892	30	1	FDEF	
O=C(NO)[C@H]1COC(c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)=N1	13474891	RLGZUCIHRJQYTR-OAHLLOKOSA-N	357.322	1.825	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CO)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]1C(=C)CO	2356315431	ZILXUOPJSCHIRQ-PTRNUJBVSA-N	350.411	1.385	30	1	FDEF	
O=C1C2=C3C(=CC(=O)c4c(O)cccc43)O[C@@]2(O)Cc2cc(O)cc(O)c21	2356718399	UZRMFCVIHDQIIB-FQEVSTJZSA-N	364.309	1.795	30	1	FDEF	
CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1OP(=O)(O)O	1857547398	JRUHOGHWZXTUMZ-CABCVRRESA-N	366.310	1.871	30	1	FDEF	
C=C1C[C@]2(CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)OC1=O	100665337	MVSABGMEQVNJCP-ZTIIYBLCSA-N	369.417	1.418	30	1	FDEF	
CO[C@@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)[C@@H]1N4)CCN32	2356571894	IKHQARMMAOTLSD-HFIQPDEBSA-N	367.430	1.065	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)/C(=C\C)CO)[C@@H]12	138766745	KOGNLNRVSGSMIV-MMCOIQDOSA-N	362.422	1.984	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C[C@@H](OC(=O)/C(=C\CO)CO)[C@H]12	238785571	VWJYWGYJIDQUEG-QCPMKRARSA-N	362.422	1.984	30	1	FDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)COC)[C@H]1c1ccccc1	2356289400	VEEHFSARILUNQX-AOIWGVFYSA-N	361.442	1.211	30	1	FDEF	
CCN1C(=O)/C(=C2\Nc3ccccc3S(=O)(=O)N2)C(=O)c2ccccc21	104024835	VVZRKNLENNDHAG-BMRADRMJSA-N	369.402	1.851	30	3	FDEF	
O=C1C=CC(=O)c2c(O)c(N3CCN(c4ccccn4)CC3)cc(O)c21	22913066	ABYPBQOQDABUFZ-UHFFFAOYSA-N	351.362	1.755	30	1	FDEF	
O=C1C=C(c2ccc3c(c2)C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CCC1	28862656	PSGQIJDHIZUPLP-OAHLLOKOSA-N	352.346	1.224	30	1	FDEF	
CC(=O)OCC1=C2CC[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)C(C)=C[C@H]2OC1=O	2356642925	ZKDPUKMFEKUQOZ-MTNOOBJLSA-N	364.394	1.991	30	1	FDEF	
C=C1[C@@H]2C[C@H](OC(C)=O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)[C@@H]1OC(C)=O	95909303	BHTRXLOICZLHBF-PDQWNOJRSA-N	362.378	1.071	30	1	FDEF	biogenic,in-vitro
COc1ccc2c3c1O[C@@H]1C(=O)/C(=C/N(C)C)C[C@@H]4[C@@H](C2)N(C)CC[C@]314	299810118	IGEDSEKZRDPCKN-RHVHDASASA-N	354.450	1.989	30	1	FDEF	
Cc1cc(C#Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)ccc1[N+](=O)[O-]	587261704	GMFHCHBJWAQNJH-UHFFFAOYSA-N	356.363	1.827	30	1	FDEF	
C[C@@H]1CC(=O)[C@]2(CO)[C@H]([C@H](O)CC[C@]23CO3)[C@]1(C)C[C@H](O)c1ccoc1	2356322497	LKOMKJANJIVHOA-RAARIRKBSA-N	364.438	1.837	30	1	FDEF	
CCN1C(=O)[C@H](CC(=O)O)S/C1=N\N=C\c1cccc([N+](=O)[O-])c1	28523892	CENCCDKFTMKHTB-JFWLKHLWSA-N	350.356	1.723	30	1	FDEF	
COC(=O)C(C(=O)OC)c1ncc(C#Cc2cc(Cl)ccc2OC)cn1	587908423	VBSGICCWANXISL-UHFFFAOYSA-N	374.780	1.968	30	1	FDEF	
C=CC[C@@]12CC(=O)C(=O)[C@](OC)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2O	169720450	QTORVXKLISWKBV-KVHFVPOGSA-N	358.390	1.999	30	1	FDEF	
COC1=C/C(=c2/ccnc3c2=C(C)NN3c2ccc(OC)cc2)C=CC1=O	206395047	LRLLZUUMNZLFFW-VKAVYKQESA-N	361.401	1.695	30	3	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C=C[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	254156544	QUQPZVOBOIBITF-AWFQFEMZSA-N	362.422	1.980	30	1	FDEF	
C[C@](N)(CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO	26645532	HXBXLCOXHVGSLM-INIZCTEOSA-N	366.464	1.834	30	1	FDEF	
Cc1cccc2n1cc(COc1ccc(/C=N/NC(=N)NO)cc1)[n+]2C	26833832	LJFRKNMPMDQYMY-KEBDBYFISA-N	353.406	1.488	30	1	FDEF	
CC(C)C[C@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N(C)O	29343925	HWBUJESEPWYJSS-AWEZNQCLSA-N	351.403	1.291	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C=C[C@](C)(O)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356596737	QUQPZVOBOIBITF-RXFYRGCNSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356624513	YAXKSMGYDCTPBJ-ADHGMGHFSA-N	362.422	1.980	30	1	FDEF	
CC(=O)N[C@H](C(=O)O[C@H](C=CC=CC=CC(=O)O)[C@]1(C)CO1)C(C)C	2356696712	MYMXUMFGSHXOJY-HFTRVMKXSA-N	351.399	1.601	30	1	FDEF	
CC=CC=CC(=O)O[C@@H]1CC[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)[C@@H](CCC)OC1=O	2356722883	SHDFNLHXMKWTEL-YEOSBJMGSA-N	354.399	1.025	30	1	FDEF	
COC1=CC(=O)[C@H](O)[C@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O	2356786678	SJUXBYNINSBOOT-IOCSIPMNSA-N	368.769	1.781	30	1	FDEF	
Cc1ncnc(N2CCC3(CC2)OCCO3)c1C#Cc1ccc(N)nc1	149237150	BSSHDKHPBMJLRV-UHFFFAOYSA-N	351.410	1.505	30	1	FDEF	
C=C(C)[C@@H]1C[C@@H]2O[C@@](O)([C@@H](C)CC(=O)/C=C(/C)C[C@H]3C=C2C(=O)O3)[C@H]1O	238748534	RLSAJLXIRCIICU-QWULXYHMSA-N	362.422	1.814	30	1	FDEF	
CN(C)c1ccc(-c2nc(NCCN3CCOCC3)[nH]c(=O)c2C#N)cc1	3649563	FLJPMORAHPFUGT-UHFFFAOYSA-N	368.441	1.119	30	1	FDEF	
CCCc1ccc(C#Cc2cn([C@H]3C[C@H](F)[C@@H](CO)O3)c(=O)[nH]c2=O)cc1	28710825	KFHUZLWXASBMNW-RCCFBDPRSA-N	372.396	1.507	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CO)C[C@]1(C)CCC[C@H](C=O)[C@@H]21	2356418945	BNAYXWOBLADIAF-LZAXLMMCSA-N	350.411	1.650	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=CCO)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)C	2356661892	UJLQALWIOWWORR-GXAQHZSOSA-N	362.422	1.695	30	1	FDEF	
O/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	146166416	VSMZDSHOLWUWRG-RRYPLURMSA-N	356.422	1.787	30	1	FDEF	
N#Cc1nc2nc(C3CCN(c4nccnc4Cl)CC3)[nH]c2nc1C#N	587084646	GCMOGXZUNMDNPN-UHFFFAOYSA-N	365.788	1.924	30	1	FDEF	
COc1ccc(Cl)cc1C#Cc1cccc(C(=O)N[C@H](CO)C(=O)O)c1	587904824	YPVFXOMHOOYZPM-MRXNPFEDSA-N	373.792	1.924	30	1	FDEF	
COC1=C[C@@H]2C3=C([C@@H](NC=O)CCc4cc(OC)c(O)c(OC)c43)[C@@H]2C1=O	1911572622	AQTUWQICEPUYLX-OHUAYANFSA-N	371.389	1.583	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)[C@]1(C)CC[C@@H]3O[C@@]3(C)[C@@H]21	2356470745	IVURTCGGYCNLQE-MMJHFMQUSA-N	362.422	1.911	30	1	FDEF	
C=C1C[C@H](OC(=O)/C=C(/C)CO)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	40873376	DTHPKFOZPQHUHF-LRIMPVSOSA-N	362.422	1.528	30	1	FDEF	
C[C@@H](C=O)N(Cc1cc2cc(S(N)(=O)=O)sc2s1)[C@@H](C)C=O	40375175	HEFDLOOKUCVISG-IUCAKERBSA-N	360.482	1.587	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)CC/C=C(\COC(C)=O)C[C@H](OC(=O)CO)[C@@H]12	238759508	UVVWFZPOMJGETF-VWGSHLLHSA-N	366.410	1.688	30	1	FDEF	
CN=c1[nH]c(Nc2cnn(CCCCCCC(=O)NO)c2)ncc1Cl	1857552443	YCNKBPYTVIXQKU-UHFFFAOYSA-N	367.841	1.990	30	1	FDEF	
O=C1CCCC2=C1[C@H](c1ccc3nonc3c1)C1=C(CCS1(=O)=O)N2	103303455	HIICHJDRXHDGOF-HNNXBMFYSA-N	357.391	1.947	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]12	2356450328	PKEFTLXVPFZWFQ-CSQLCUNESA-N	362.422	1.980	30	1	FDEF	
O=C(CCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1)NO	26668167	HWKVUGMAMCCJSL-KRWDZBQOSA-N	369.421	1.316	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@]1(C)[C@H](O)CCC(=C)[C@@H]21	2356501589	GSFTYBWBSKQRGH-PVZJGROWSA-N	362.422	1.672	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C[C@]2(C)[C@H](O)CC[C@](C)(O)[C@@H]12	2356739202	JBJSUETZPQOLDN-KSYSMWNESA-N	350.411	1.504	30	1	FDEF	
COc1cccc2c1[C@H](O)[C@]1(O)CCC3=C(C(=O)C[C@H](C)[C@@H]3O)[C@H]1[C@@H]2O	2356785085	RJWQJLOBPVJMCW-AQKQUECASA-N	360.406	1.183	30	1	FDEF	
CCOC(=O)CO/N=C1/c2ccncc2C(=O)c2c1ccn2CCN(C)C	28824267	RRLJNTTVWFXUGE-FXBPSFAMSA-N	370.409	1.321	30	1	FDEF	
C[C@@](O)(C#Cc1ccc2c(c1)-n1nc(C(N)=O)cc1CCO2)[C@@H]1CCCO1	215777830	UQEGOUUFOKATPY-AZUAARDMSA-N	367.405	1.188	30	1	FDEF	
C=C1[C@@H]2C[C@@H]3OC(=O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]3[C@]54C=O)[C@@H]1O	238753144	JMIUNKRFQSRSEF-DLUDBGOLSA-N	360.406	1.402	30	1	FDEF	
Nc1nc(NCCCCC(=O)NO)c2ncn(Cc3ccccc3)c2n1	653687419	DMIAXZZQQIGBNY-UHFFFAOYSA-N	355.402	1.544	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)[C@H](C)[C@H](O)[C@H](OC(=O)C(C)C)[C@@H]12	2356430775	QHXDGTODDBENAN-KWSVZAMPSA-N	364.394	1.295	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12	2356384817	NRPGUDNCWXEGHR-ROVKTEMRSA-N	350.411	1.911	30	1	FDEF	
CN(C/C=C/c1ccccc1)Cc1ccc2c(c1)[n+]([O-])c(C#N)c(N)[n+]2[O-]	102070282	WXKJGIMDMNPCMQ-VMPITWQZSA-N	361.405	1.706	30	1	FDEF	
COc1ccc(Cl)cc1-c1cc(NC(C)=O)c(C(=O)N=C(N)N)o1	28822465	RJVMXJNIDHKNDY-UHFFFAOYSA-N	350.762	1.981	30	1	FDEF	
C[N+](C)(C)CC(=O)OCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	71317366	KSAQKEXNYXFGFL-UHFFFAOYSA-O	370.381	1.623	30	1	FDEF	
CCS(=O)(=O)OCCCCCCNCCCOS(=O)(=O)CC	95785108	CNOVLGRQYWEGBB-UHFFFAOYSA-N	359.510	1.259	30	1	FDEF	
C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)O	13747316	ZPKYGEYFYLZDSX-QEJZJMRPSA-N	364.467	1.498	30	1	FDEF	
COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2)cc1	45336119	MFCZMIAQLCAWEQ-KRWDZBQOSA-N	371.393	1.232	30	1	FDEF	
Cc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1	43060331	MNOJZNBDQCIJLT-AWEZNQCLSA-N	359.817	1.363	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C[C@](O)(C2=O)[C@H](C)[C@@H](O)C1=O	95561913	HGTZSYRRZZRPDD-MEQGQZKHSA-N	360.406	1.411	30	1	FDEF	
C/N=C(/C#N)[C@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21	587742929	VAHIEIILWKOKGU-YOZCPOPDSA-N	354.179	1.997	30	1	FDEF	
C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O	1532915	YSFYVNRABGRTNY-YUTCNCBUSA-N	350.440	1.108	30	1	FDEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2cnc(N3CCOCC3)nc2)cc1	113409483	KJGCPVLPNMTAHO-MRXNPFEDSA-N	364.449	1.780	30	1	FDEF	
N#C[C@@]1(N)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	29484851	NJXBTWLCWPWEDI-OWYHGVQQSA-N	367.449	1.177	30	1	FDEF	
C#C[C@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@@H]3[C@H](O)C[C@@]21C	2356479955	KFHJMBNSYWZTFL-FZKJYUAWSA-N	358.434	1.563	30	1	FDEF	
C=C1C(=O)[C@]23[C@H](O)[C@H](O)[C@@H]1C[C@H]2[C@@]1(C)CCC[C@@](C)(CO)[C@H]1C[C@H]3O	2356522947	AEVJUXOVPDPKGQ-GPTQSOMJSA-N	350.455	1.039	30	1	FDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1	2356556812	PJDFEJORSIEWCT-VYDXJSESSA-N	363.483	1.820	30	1	FDEF	
C=C1[C@@H](O)[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]12[C@@H](O)CC[C@@]4(C)CN(CC)[C@@H]1[C@H](C3)[C@@H]42	2356639929	IZUTYRYPLISYDD-SAZWAISCSA-N	359.510	1.792	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@]1(CO)C[C@H](O)C[C@](C)(C=O)[C@H]1[C@@H]3C(=O)O	2356737298	IZNICLBEOIJPEL-RIOFAFAYSA-N	364.438	1.133	30	1	FDEF	
CC(C)C[C@H](NC(=O)c1ccc(NC(=O)N(C)C)cc1)C(=O)NCC#N	82061503	JVVFVCKHMPNIAB-HNNXBMFYSA-N	359.430	1.564	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)C(C)C)C[C@@H](O)[C@@]3(C)[C@@H](O)[C@H]12	238750249	JDFLGFVQLZXCTO-IUIOAJJDSA-N	352.427	1.440	30	1	FDEF	
CC#C[C@H]1CN(S(=O)(=O)c2ccc(N)nc2)CCN1c1ccccc1	169311047	GZTNLCQEDUHFCY-INIZCTEOSA-N	356.451	1.567	30	1	FDEF	
COc1ccc(S(=O)(=O)O[C@H]2C[C@@H]3C[C@@H](OC(C)=O)[C@@H](C2)N3C)cc1	169351314	SQYAXHIBETZAMY-JWZBEHFJSA-N	369.439	1.567	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)C[C@H](O)[C@H](C)C[C@@H]2OC(=O)C(=C)[C@@H]21	2356722507	JMWXLCAYNMCYTJ-OVUUBAAASA-N	366.410	1.073	30	1	FDEF	
CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1ccc(NC(=O)C(=O)O)cc1	1911573284	MRLCNUQXWFAUNN-UHFFFAOYSA-N	368.345	1.579	30	1	FDEF	
C=C1[C@@H]2C[C@H](OC(C)=O)C(=C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](O)[C@@H]1OC(C)=O	2356397352	BHTRXLOICZLHBF-XTBALEFGSA-N	362.378	1.071	30	1	FDEF	
C=C(C=C[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C)[C@H](O)CO	2356587002	VJXXTZUXTRIHAZ-PZEIRFODSA-N	354.487	1.387	30	1	FDEF	
CC(O)=C1C(=O)[C@@H]2[C@@H]3[C@@H]4C(=O)N(C)c5cccc(c54)C[C@@H]3C(C)(C)N2C1=O	2356723277	CSDOXCPMZIXYPE-UQCMEYCASA-N	366.417	1.939	30	1	FDEF	
N#Cc1ccc(N2C(=O)C(SCCO)=C(SCCO)C2=O)cc1	35979422	PSAFNHYOCRZKLH-UHFFFAOYSA-N	350.421	1.094	30	1	FDEF	
C/C=C(\C)C(=O)O[C@@H]1CC(C(=O)O)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@H]12	198383087	TZTNBBJNIUDTRA-CWXVXMPOSA-N	374.389	1.972	30	1	FDEF	
Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1NS(=O)(=O)c1ccc(C#N)cc1	2356287080	YEHILDDEGPNFKY-INDMIFKZSA-N	372.446	1.423	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C=C[C@H]1C(=O)OC[C@H]1O	2356645727	CKZDDLBOPCFVJG-KXPAZRKESA-N	350.455	1.819	30	1	FDEF	
COC(=O)C(=CC[C@H]1[C@]2(CO2)[C@@H](O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]21C)CO	2356726323	XYHCJXYSOARMLR-OTAXJETPSA-N	368.470	1.421	30	1	FDEF	
CN1C(=O)C=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)C1=O	587890926	GJVSAPHUKCTTRC-UHFFFAOYSA-N	351.189	1.581	30	1	FDEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@]2(O)C(=O)CO	2356383315	JEHPZILSNSOOQZ-LLGWXDCBSA-N	362.466	1.783	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)C[C@@H](OC(C)=O)[C@@H]12	2356582196	XFZPJBLGAHKFAT-KZNAEPCWSA-N	364.394	1.608	30	1	FDEF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(Br)[C@H]1C5	169363715	ASBUHTWFSUGVJA-VJUNAUMWSA-N	362.223	1.924	30	1	FDEF	
CN1c2ccc(/C=C/C(=O)NO)cc2N[C@@H]1CNC(=O)c1ccncc1	169684412	GNCXTUHMWJOMPF-WMHVBEDNSA-N	353.382	1.218	30	1	FDEF	
CC(=O)OCc1c2c(n3c1[C@H](OC(C)=O)CC3)C(=O)C(C)=C(N1CC1)C2=O	3918313	DSZJTQIXVYLQTM-CYBMUJFWSA-N	372.377	1.528	30	1	FDEF	
COc1ccc(-c2nc3cnc(N(C)C)nc3n(CCC#N)c2=O)cc1	4239176	TVMOFYPWHMKNTE-UHFFFAOYSA-N	350.382	1.842	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC[C@@H](OC(=O)C(C)C)C3=C[C@@H](OC3=O)[C@@H]12	238751372	MICXHPXXJBFMET-DOXYNHDTSA-N	362.378	1.216	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21	85690319	QOLGSSCWXRXSJG-SHDVWELFSA-N	360.362	1.135	30	1	FDEF	biogenic
CN(C)S(=O)(=O)c1ccc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)o1	586931212	NZNQINQGUSGSMQ-UHFFFAOYSA-N	351.775	1.993	30	1	FDEF	
COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)(C)C)CC2)cc1	13520991	MLJSRWALBCZDCB-UHFFFAOYSA-N	370.471	1.607	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1[C@H](O)C[C@]13COC(=O)C1=CC[C@H]1O[C@@]123	2356395340	PMDQRXBZBUJIPW-MJUCIMECSA-N	372.373	1.666	30	1	FDEF	
CC1=c2c(nc(N)c(C#N)/c2=C2/C=CC(=O)C(O)=C2)N(c2ccccc2)N1	100565101	HSRXFGDSQHRDRU-LDADJPATSA-N	357.373	1.051	30	3	FDEF	
NCCCNCCCCNC(=O)CCCCCCCCCN=C(N)N	26732372	GPPMSITUQZUCDJ-UHFFFAOYSA-N	356.559	1.215	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1C[C@@H]3O[C@@]3(C)[C@H]12	2356535741	ISXKHMGADCEXKD-MLBSSRPKSA-N	360.406	1.831	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)CO)CC(C)=C1CC=C(C)[C@H]12	2356566650	OPVVAVBJTXAZFL-XWTMOSNGSA-N	360.406	1.593	30	1	FDEF	
C/C(=N\OCCO)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	68248547	CFSMKRSSPRURMG-FSJBWODESA-N	363.381	1.551	30	1	FDEF	
C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12	2356823951	GQJNQUJVENZBIW-MIGQKNRLSA-N	372.381	1.596	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	238763881	RHVYFOFKEZHFKR-BWXQPXDYSA-N	366.410	1.231	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CC[C@H](OC(=O)C(C)C)[C@@]21CO	238735242	YAQZXHLVANZHGK-IMSBPQIQSA-N	352.427	1.586	30	1	FDEF	
CN(C)[C@@H]1CCN(S(=O)(=O)c2cccc(-c3ccc(C#N)cc3)n2)C1	201770158	SVYOMVHROVSULW-MRXNPFEDSA-N	356.451	1.945	30	1	FDEF	
NC(=O)NCc1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	28701866	HKJAZOFDJVASPW-GFCCVEGCSA-N	353.423	1.968	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(CO)=C1C(=O)C=C(C)[C@H]12	2356602920	PQZBSYGUPVOZNQ-XLMAVXFVSA-N	358.390	1.800	30	1	FDEF	
CO[C@@]12CC(O)=C(O)C(=O)[C@]1(C)c1c(O)c(C)c(O)c(C(C)=O)c1O2	85597832	PRWCFZQESOJZPH-DLBZAZTESA-N	350.323	1.902	30	1	FDEF	biogenic
COc1ccc(C[C@@H]2SC(NNC=C3C=CC(=O)C=C3)=NC2=O)cc1	13125751	QBJNHOWABRUMRN-INIZCTEOSA-N	355.419	1.909	30	3	FDEF	
C=C1[C@@H]2C[C@@]3([C@@H]4C[C@@H]5[C@]6([C@@H](O)CC[C@@]5(C)CN(CC)[C@H]46)[C@H]3C[C@@H]2O)[C@@H]1O	100132300	AZAZKLKDEOMJBJ-BTERFNHVSA-N	359.510	1.792	30	1	FDEF	in-vitro
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)C2=CC(=O)[C@@](C)(O2)[C@@H]1O	2356581762	JZTMCIZAHSKJKM-IPPHREHXSA-N	360.362	1.135	30	1	FDEF	
CCCCC/C=C/C1=C(CO)C(=O)C[C@](O)(C/C=C(\C)C(=O)O)[C@H]1O	43061991	URCJGSIEVALIMC-SJCXCURWSA-N	352.427	1.898	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(COC(=O)[C@H](C)CO)=CC[C@@H]12	2356566706	QIYOVPDVPYZLAL-OAUYIBNBSA-N	350.411	1.675	30	1	FDEF	
O=C1CC[C@@]23Oc4ccc(O)c5c4[C@@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@@H]5O	2356571167	KMEFIGLUOCJXJM-LTFPLMDUSA-N	366.325	1.990	30	1	FDEF	
C[C@@]12COS(=O)(=O)CC1=C(c1ccc(Br)cc1)C(=O)O2	169343899	XQXTXCKKHQMKQA-CYBMUJFWSA-N	359.197	1.878	30	1	FDEF	
COc1ccc2c3c1O[C@H]1C(=O)/C(=C/N(C)C)C[C@@H]4[C@@H](C2)N(C)CC[C@@]341	169368249	IGEDSEKZRDPCKN-IWVGJKPTSA-N	354.450	1.989	30	1	FDEF	
CO/N=C(/N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/O)cn3)o2)nc1	66099918	RTNOOAOQALMKNE-UHFFFAOYSA-N	352.354	1.765	30	1	FDEF	
C=CCNC(=O)N[C@@H]1CO[C@@H]2[C@H](OC(=O)NC3CCCCC3)CO[C@@H]21	2356867327	WQKRPDKVCCYKKB-KBUPBQIOSA-N	353.419	1.065	30	1	FDEF	
C[C@](CCc1ccc(C2=CCOCC2)cc1)(C(=O)NO)S(C)(=O)=O	169708237	RNMBAOMOAGEEAG-KRWDZBQOSA-N	353.440	1.732	30	1	FDEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2cccnc2Br)C1	1857538925	WXISWDYYLUHFNG-UDPFGDFPSA-N	356.220	1.991	30	1	FDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@@H]1[C@@H]3C(=O)OC)[C@H](O)C[C@@H]2O	2356584211	WWNHRCUKPPVQCB-WSLWWBBLSA-N	362.422	1.195	30	1	FDEF	
COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314	30690835	CBNIRJPCSMUFHD-VXBRJKDDSA-N	370.405	1.597	30	1	FDEF	in-man
COC1=C/C(=c2/[nH]c3n(c2=Nc2ccc(C(C)C)cc2)C=CNC=3)C=CC1=O	263592114	IZQQEZKGZSXFPG-PINLVFJCSA-N	374.444	1.761	30	3	FDEF	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@H]12	261499416	YWTDWORQGPLRLL-WENYSYJGSA-N	364.482	1.717	30	1	FDEF	endogenous,in-man
C=CC[C@@]1(Cc2cc(OC)c(OC)c(OC)c2)C(=N)NC(=S)NC1=O	103168708	AFIVXKQQTVXTDU-QGZVFWFLSA-N	363.439	1.799	30	1	FDEF	
COc1cc(O)c2c(c1)[C@@H]1O[C@@H]1CC[C@H](O)[C@@H](O)C=CC[C@H](C)OC2=O	2356480552	IDIVCUJKNPAADU-AFMJCNIZSA-N	364.394	1.848	30	1	FDEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)[C@@](C)(O)CC[C@H]2O	2356526740	JROSFLRPNMYWEE-DNMCQFIDSA-N	368.470	1.849	30	1	FDEF	
C=C[C@@]1(C)C[C@H](OC(=O)[C@@H](C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	35456808	JYICRHGWYSPJKG-LARDLVPWSA-N	350.411	1.385	30	1	FDEF	
COC(=O)[C@@]1(O)C(=O)[C@]2(CC=C(C)C)C[C@@H](O)C(C)(C)OC2=C1C(C)=O	1857559195	ZQRQLDLOXZSDNY-DPMMWBKBSA-N	366.410	1.219	30	1	FDEF	
C[C@]12CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@@H]1[C@H]1OC(=O)[C@@]2(O)[C@H]2O[C@@H]21	100266637	TXOMRNMZLZXJQP-LHFMVQJSSA-N	374.389	1.744	30	1	FDEF	
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)CC1CC1	61906148	XDONGTIJHFSDKV-KRWDZBQOSA-N	361.423	1.154	30	3	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(=CC)CO)[C@H]12	2356532346	WQBVXCQSQYBGGT-XDNAFOTISA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@](C)(CC=O)CCC[C@]4(CO)[C@H]2CC[C@H]1[C@H]3O	2356563651	LNZGSCAHRLPKJP-KTSZLRCSSA-N	362.466	1.638	30	1	FDEF	
CC(=CC[C@]1(O)C(=O)C=C(C)[C@@H](O)[C@H]1O)CCC=C(C)CCC(=O)O	2356786812	BCAMABPCKSAOGL-QRVBRYPASA-N	352.427	1.896	30	1	FDEF	
CC(=NC[C@H](O)CO)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356844991	OALVKBBSXJXWMP-HNNXBMFYSA-N	352.390	1.859	30	1	FDEF	
O=C(N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C1CCC1	40567514	IXXHGHGXCROILW-LSDHHAIUSA-N	364.467	1.403	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@@]3(CO3)[C@H]21	2356377692	IYLODBKNRRIKNH-HHGNXTJHSA-N	374.389	1.767	30	1	FDEF	
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(OC)c3OC)[C@@]12C#N	20058477	ILNQKEXJJYZMNG-KBAYOESNSA-N	370.409	1.919	30	1	FDEF	
O=C(NO)[C@H]1CCS(=O)(=O)N1CCc1ccc(-c2ccccc2)cc1	13579354	PIZFUXJESIVHOO-QGZVFWFLSA-N	360.435	1.806	30	1	FDEF	
CC(C)C[C@H](NC(=O)NCc1cn(Cc2ccccc2)nn1)C(=O)NO	1857751738	NEMPZSJUWKRITO-HNNXBMFYSA-N	360.418	1.046	30	1	FDEF	
C[C@H](O)CC[C@@H]1O[C@]2(C[C@@H]1O)C[C@@H]1C(=C3CC[C@@H](C)O3)C(=O)C[C@H]1O2	2356481237	JACPLNLRQCNGQJ-ZCPVHTLHSA-N	352.427	1.824	30	1	FDEF	
C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(O)[C@@H](O)C[C@@H]3C(C)C)[C@@](C)(O)CC[C@@H]1O	59779173	SUIXMZMMFNVBIF-HMALJIELSA-N	354.487	1.626	30	1	FDEF	
Nc1nc(C#C[C@H](O)C2(O)CCCCC2)cn2nc(-c3ccco3)nc12	28356151	HWTLBQFTHWHFDD-AWEZNQCLSA-N	353.382	1.374	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12CC=C[C@](C(=O)O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	85800043	OCSSJFLGODGXOU-PATGJWCNSA-N	360.362	1.121	30	1	FDEF	in-man
CN(Cc1nc2cccc(C(=O)O)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586928802	JNVZVUHXKWGSFX-UHFFFAOYSA-N	370.390	1.953	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@@H]12)C[C@H]3O	2356340300	LTBIOJZYGWJYTH-DGEOCTHGSA-N	366.410	1.231	30	1	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N\OC)CC[C@@]3(O)[C@H]1C5	139236102	HFDZDYNBYLFBHD-JPYBGGKYSA-N	356.422	1.735	30	1	FDEF	
CN(c1ncccc1CNc1c(C#N)cnc2[nH]ccc12)S(C)(=O)=O	95593832	FVYZBIDFHQMXCK-UHFFFAOYSA-N	356.411	1.837	30	1	FDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](OC(=O)/C(C)=C/CO)C[C@@H]12	238780355	WWSYEWWKDKWTKC-RAHDRTFYSA-N	360.406	1.448	30	1	FDEF	
Cc1cccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)c1	1857638416	ORDCEAFOVVGRQH-INIZCTEOSA-N	374.445	1.354	30	1	FDEF	
C=C1C(=O)O[C@@H]2C(=O)[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356422933	YPIMMVOHCVOXKT-WFMPAXAXSA-N	358.390	1.942	30	1	FDEF	
NCCc1ccc(OCCCN=C(N)N)cc1OCCc1ccccc1	29333136	RDIJLJYZINIKIE-UHFFFAOYSA-N	356.470	1.852	30	1	FDEF	
C=C(C(=O)O[C@@H]1C=C(C)C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@H]31)O2)[C@H](C)O	2356603478	IIUNTHCAPVZAJW-SISWJWMXSA-N	374.389	1.525	30	1	FDEF	
CC(=CC[C@]1(O)C(=O)C=C(C)[C@H](O)[C@@H]1O)CCC=C(C)CCC(=O)O	2356786810	BCAMABPCKSAOGL-FHWLQOOXSA-N	352.427	1.896	30	1	FDEF	
COc1ccc(C[C@]23OC4(C=CC(=O)C=C4)C[C@]2(O)N(C)C(=N)N3C)cc1	2356787903	BTAGRZKAMOYBMT-UXHICEINSA-N	369.421	1.289	30	1	FDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(O)nc1O	587881661	VSVPPWKHTZIGJU-UHFFFAOYSA-N	352.177	1.905	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	14693030	AUGQEEXBDZWUJY-DRNBJPFNSA-N	366.410	1.125	30	1	FDEF	endogenous,in-man
N#Cc1cnc(Oc2ccc3nc(C(=O)N4CCNCC4)ccc3c2)cn1	584628325	LPRBNUBBILTHCN-UHFFFAOYSA-N	360.377	1.734	30	1	FDEF	
C=C(CCCO)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@@H]2C1	2356350454	CLNFVVYFMAURGO-QKMNUUQDSA-N	367.534	1.757	30	1	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N/OC)CC[C@]3(O)[C@H]1C5	100802887	HFDZDYNBYLFBHD-VQYOUKDWSA-N	356.422	1.735	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	29134066	NWAGJEHYRXNHPW-VCODTPBCSA-N	362.422	1.911	30	1	FDEF	biogenic
C#CCOc1ccc2c(c1)n1ncc(I)c1n[n+]2[O-]	28649573	OLNYDDLJZZFVNA-UHFFFAOYSA-N	366.118	1.133	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](OC(=O)C=C(C)C)[C@@H](O)[C@H]12	2356491422	KMJCZISDTGOTDT-LIEJCIORSA-N	362.422	1.980	30	1	FDEF	
C=C1C[C@](O)(OC(=O)C(C)=CCO)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(C)=CC[C@@H]12	2356634781	NVIVIXPXAPLUEY-PUAIXSRRSA-N	362.422	1.877	30	1	FDEF	
O=C1CC[C@H](O)[C@]23C=C[C@@H](O)C4(Oc5cccc6cccc(c56)O4)[C@]12O3	13398490	RUMAEWSTZMMYEA-WLWJZTKJSA-N	352.342	1.470	30	1	FDEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@H](C)CC)CC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21	38318333	YDDMIPQMUZGAHW-MYBMFEDJSA-N	362.422	1.911	30	1	FDEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)C[C@@H]2C[C@H]3CC[C@H]2C3)cc1	1772621342	DBYKGHBSECSKEY-IHRRRGAJSA-N	368.455	1.628	30	1	FDEF	
N#Cc1ccc2c(C(=O)NCc3ccc(F)cc3)c(O)n(O)c(=O)c2c1	169349236	FCQUSWOKMNZEQC-UHFFFAOYSA-N	353.309	1.885	30	1	FDEF	
COc1ccc(/C=C(\C(C)=O)C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1	1857551731	BNJYMFAWZKZPKJ-GZTJUZNOSA-N	374.418	1.954	30	1	FDEF	
CCCCCCn1c2nc(=O)n(C)c(=O)c-2cc2c1C(=O)C(OC)=CC2=O	27864280	WIZXHDLQQMKMFI-UHFFFAOYSA-N	371.393	1.536	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1[C@@H](O)C=C1CCOC1=O	2356347561	IYCXNKJHPOTXFR-VEXWFWOFSA-N	350.455	1.963	30	1	FDEF	
COc1cccc2c1O[C@H]1C=C(OC[C@@H]3CO3)C=C(OC[C@@H]3CO3)[C@@H]1C2=O	101668001	CYLZUXMOTXTDLO-QISBLDNZSA-N	372.373	1.867	30	1	FDEF	
CC(=O)[C@@H]1CC[C@]23O[C@]24CC[C@H]2C[C@@H](O)CC[C@]2(C)[C@H]4[C@@H](O)[C@@H](O)[C@]13C	2356563472	FWXVLSDGEDMLQU-CQYULMSOSA-N	364.482	1.812	30	1	FDEF	
C=CCn1c(=O)c(=O)n(CCC(=O)NCc2cccnc2)c2ccccc21	33272421	KBLRDOBYPQSZHR-UHFFFAOYSA-N	364.405	1.451	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]3(C)[C@H](O)[C@@H]12	2356404491	PJRLXBDFTLKEMI-NZCPFPKHSA-N	364.438	1.750	30	1	FDEF	
C[C@H](CS)C(=O)N1C[C@H](OCCOc2ccccc2)C[C@H]1C(=O)O	27991978	PLKVVIRBNZVSJM-YUELXQCFSA-N	353.440	1.702	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(CO)=CC[C@]3(OC(=O)C(C)=CC)[C@@]3(C)O[C@H]3C(=O)[C@H]12	2356586629	IPFKLTPOAQBHJC-CHIZUDARSA-N	374.389	1.011	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)[C@]1(C)C(=O)C=C[C@H]1[C@H](C)[C@H]2O	238767967	GTHAZILPJKDDOV-VNUJMSABSA-N	362.422	1.814	30	1	FDEF	
C=C(CO)C(=O)O[C@H]1CCC(=C)[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@@H](O)C[C@@]12C	238780393	CWQBHIPVFJFGMW-WXJIJOBPSA-N	350.411	1.362	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](COC(=O)C(C)C)[C@]1(O)CCC(=O)[C@@]21C	238750615	JZSKRTQUAPZFGL-LFDVIUNVSA-N	350.411	1.794	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C3/C(=O)O[C@@H]3[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12	523041923	WRTAOKRTHZOKQC-NPXHBGDYSA-N	374.389	1.765	30	1	FDEF	biogenic
Cc1ccc(NC[C@]2(/N=C/c3ccccc3)O[C@H](CO)[C@H](O)[C@H]2O)cc1	254047485	ZNMOICNZBWEVDS-WDCKMZFVSA-N	356.422	1.335	30	3	FDEF	
COc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3C[C@@H](OC(C)=O)[C@@H](C2)N3C)cc1	169351313	SQYAXHIBETZAMY-ODVANORSSA-N	369.439	1.567	30	1	FDEF	
N#Cc1nc(N2CCOCC2)nc(N(Cc2ccncc2)C2CCCC2)n1	1857559343	GJKSZOREZRMHSO-UHFFFAOYSA-N	365.441	1.924	30	1	FDEF	
C[C@H]1C[C@@H]1C(=O)N1CCN(c2nc(-c3cnn(C)c3)ncc2C#N)C[C@H]1C	1911580672	ZXXHAWWIMOPNIX-ZENOOKHLSA-N	365.441	1.442	30	1	FDEF	
Cc1cc(NS(=O)(=O)c2ccccc2)cc(OCCCN=C(N)N)c1	29345920	KSDDZSJNEMTHNS-UHFFFAOYSA-N	362.455	1.838	30	1	FDEF	
C/C=C\c1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N	38145059	MXRSDWOBSNRDKJ-ARJAWSKDSA-N	370.434	1.902	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)CC(=C)[C@@H]1[C@H](O)C=C(C)[C@]21O	85929844	GBOICSBDXZIUKE-WMNAQBTMSA-N	360.406	1.590	30	1	FDEF	
COC(=O)[C@H]1C[C@@]23CC[C@]14Nc1ccccc1[C@]41CCN(C[C@@H]4O[C@@H]42)[C@@H]13	238745210	PKVIZXKEMISSGB-QHDBMQRRSA-N	352.434	1.917	30	1	FDEF	
CC(=O)N[C@H]1CCCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)C1	149296084	WOCXCOUVAZGZNW-INIZCTEOSA-N	350.426	1.267	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C/C=C(\C)[C@H](OC(=O)/C(C)=C\C)[C@@H](O)[C@H]12	238757442	ILHXFEFUBORMRT-FGZVPYNDSA-N	362.422	1.980	30	1	FDEF	
CN1[C@@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2ccccc2S1(=O)=O	13864467	NQWFPYCTRMXMJO-DLBZAZTESA-N	372.446	1.158	30	1	FDEF	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@@H]1O[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	2356509477	QPNKJBIQOAHKKH-LOXVXLSQSA-N	364.394	1.333	30	1	FDEF	
COc1cc(C=C2C(=O)[C@H]3C[C@]45CCO[C@H]2[C@@]4(COC5=O)O3)ccc1O	2356585090	CQSNWXGNQFOKPO-SKWUIDRYSA-N	358.346	1.227	30	1	FDEF	
C=C1C(=O)O[C@H](C2=C(C)[C@H](OC)CC2=O)[C@H]1C[C@H](OC(C)=O)C(C)=O	2356767268	YFCFJBAFCGDBSV-GUSZCTEKSA-N	350.367	1.299	30	1	FDEF	
C[C@@H]1CO[C@@H]2C3=C(C[C@@H]4[C@H](C(=O)O)CC[C@H]5[C@@]1(O)CC[C@@]245)C(=O)C=CC3=O	2356815776	CVALYSHQGNNHOX-CDJSAKHTSA-N	372.417	1.668	30	1	FDEF	
N/C(=N\C(=O)c1nc(Cl)c(N)nc1N)NCCCCc1ccccc1	35794515	DSMWIRSXENVRQV-UHFFFAOYSA-N	361.837	1.362	30	1	FDEF	
CC1(C)COB(c2cccc(CN(CCCCN)CCCCN)c2)OC1	198010571	QAFWYOVEUBYDDH-UHFFFAOYSA-N	361.339	1.735	30	1	FDEF	
NC(N)=NC(=O)c1nc(Cl)c(Oc2cc3ccccc3cn2)nc1N	40881375	PFWQXLLHNOKLLU-UHFFFAOYSA-N	357.761	1.466	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C(=O)O)(C(=O)O1)[C@H]2[C@H]3C(=O)O	257500397	OCSSJFLGODGXOU-KECVTWJHSA-N	360.362	1.121	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C3CCC[C@@]4(C(=O)O[C@@H]4[C@H](OC(=O)C(C)=CC)[C@@H]12)[C@H]3O	2356389921	LFAJCPGSXMKITG-BZUOHCDDSA-N	374.389	1.359	30	1	FDEF	
NC(=S)N/N=C(/C[C@@H](C(=O)O)C1=CN[C@@H]2C=CC=C[C@H]12)c1ccccc1	101658419	JOFLZCKBVNDOMI-KXHKSVBVSA-N	368.462	1.913	30	1	FDEF	
C#CCSc1nc(NNC(N)=S)c(C#N)c(-c2cccc(OC)c2)n1	215990018	KBMRUYJRTUHXRP-UHFFFAOYSA-N	370.463	1.909	30	1	FDEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C)C(CN)=CC2=O)N1	587760498	KLSGYONTUDZOOC-ABKXIKBNSA-N	368.250	1.675	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(CO)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356608995	LMMIAIJOVZTZBV-MHORFTMASA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@H](OC(=O)C(=CC)CO)[C@H]12	2356759326	DTSKIDAIGJZSRS-FGTMMUONSA-N	362.422	1.984	30	1	FDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	85800154	TVHWJBUVLOSPPI-OMJXTEEBSA-N	362.422	1.499	30	1	FDEF	in-man
O=C(CNS(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1)NO	96284923	VCASEBIJMMTOBI-UHFFFAOYSA-N	354.359	1.188	30	1	FDEF	
CC1=CC[C@H](O)[C@]2(C)[C@@H](O)CC/C(C)=C\[C@@H]3OC(=O)[C@]4(C)O[C@]34[C@@H](O)[C@@H]12	95912548	ALWWZYJXKOQZBH-ZYMUOCAQSA-N	364.438	1.235	30	1	FDEF	biogenic,in-vitro
C=CCN1CCC[C@H]1CNC(=O)c1cc2nn[nH]c2cc1O[C@H](C)C(C)=O	29323611	BAXUVFHDSHJTER-KGLIPLIRSA-N	371.441	1.694	30	1	FDEF	
CO[C@@]1(C#C[C@](O)(c2ccccc2)C2CCNCC2)CN2CCC1CC2	28563246	OFDZVXVDBFZQTO-VXKWHMMOSA-N	354.494	1.988	30	1	FDEF	
C[C@@H]1N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1Cc2ccccc2C1	28816316	PUOWRBLUOASTIC-MGHWNKPDSA-N	352.438	1.410	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CO)C[C@]1(C)CCC[C@@H](C(=O)O)[C@@H]21	2356717998	ZYPQLDIAHGXUMC-VZUTTXSFSA-N	366.410	1.535	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C/CC/C(C)=C/CC[C@@](O)(CO)[C@H](O)C[C@H]12	238736336	OZILXJUBBKPMRE-ZNJJXORISA-N	366.454	1.386	30	1	FDEF	
CN(C)c1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1	1772590209	AHHGVSZRWGXENV-MFKMUULPSA-N	373.392	1.427	30	1	FDEF	
C[C@@H]1CCN(C(=O)CC#N)[C@]12CN(c1ncnc3[nH]ccc13)CC2(F)F	169698984	VXNMBDRGIPLBFW-BDJLRTHQSA-N	360.368	1.934	30	1	FDEF	
N#Cc1c(-c2ccc(F)cc2)[nH]c(NCCCN2CCOCC2)nc1=O	27730863	YHOPWMWFWIFNQA-UHFFFAOYSA-N	357.389	1.582	30	1	FDEF	
C=C1[C@@H](O)[C@]23C[C@H]1C(=O)C[C@H]2[C@]12[C@@H](O)CC[C@@]4(C)CN(CC)[C@@H]1[C@H](C3)[C@@H]42	2356505425	DZSDMABPEQWYGR-WBCRXRDYSA-N	357.494	2.000	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)CC(C)C)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C)[C@H]2O	2356540495	ZUXGUWBAUPZABM-UIUFSOMQSA-N	362.422	1.814	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@]1(C)[C@@H]2[C@](C)(O)CC[C@H]1O	2356631962	AUEFVUZSTJEROQ-QKDPBZMOSA-N	364.438	1.894	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)CC(C)C)[C@@]3(CO)C[C@@H]12	2356646726	NEXYYLNXGUSIGP-QEJBLLITSA-N	366.454	1.832	30	1	FDEF	
C=C1C(=O)C[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@](C)(O)[C@@H]1CC(=O)[C@@](C)(O)[C@@H]21	2356657827	VBKMYXUMSNQYAM-LTUFXTNRSA-N	364.438	1.427	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)CO)CC(=C)[C@@H]1CC=C(C)[C@@H]12	2356677757	XNLIVSBSMQWLHV-KFGODFMUSA-N	360.406	1.449	30	1	FDEF	
CC1=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)C(=O)C=C[C@]2(C)[C@H](O)CC1	2356678553	KSLRSRWDGAZABQ-PRNPNDJVSA-N	362.422	1.299	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@@H](CC)N2	82208321	QRXIPPAUAZZZMW-CYBMUJFWSA-N	355.398	1.172	30	1	FDEF	
N#C[C@@H]1CSCN1C(=O)CN(N)C1CCN(Cc2ccccc2)CC1	49090018	NEUIDWWNQAQMKL-QGZVFWFLSA-N	359.499	1.252	30	1	FDEF	
C[C@H]1C[C@H](O)[C@]2(C)[C@H]([C@H](O)C[C@H](O)[C@]23CO3)[C@]1(C)C[C@H](O)c1ccoc1	95910182	JIGNCSTXCZEUJU-KOVVDAMPSA-N	366.454	1.627	30	1	FDEF	biogenic,in-vitro
C=C1C[C@H](C[C@](C)(O)[C@H]2COc3ccc4ccc(=O)oc4c3O2)OC1=O	58547203	QOASRYFWAJXZRX-TVZGQMOCSA-N	358.346	1.946	30	1	FDEF	biogenic
C/C=C(\C)C(=O)O[C@@H]1[C@H]2[C@H](OC(=O)[C@@H]2C)[C@@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	15111202	NOASRRBRAULRFQ-LOUYDFTBSA-N	362.422	1.814	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	53298312	BMVJFNLJSZHNNS-UUCNAOPUSA-N	374.389	1.527	30	1	FDEF	biogenic,in-vitro
CC1=C(C)C(=O)/C(=C2\C=C(C(=O)NCc3ccc4c(c3)OCO4)NN2)C=C1	104027716	NGYMIJKODXMBOH-CCEZHUSRSA-N	365.389	1.753	30	3	FDEF	
C=C(C)C(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2	103116025	LFPSPFDJFGLRED-QXFUVKNKSA-N	350.411	1.110	30	1	FDEF	
C/[S+]=C(/NCCCc1c[nH]cn1)NCCSCc1nc[nH]c1C	29219427	HCAPDSTUNCUWBI-UHFFFAOYSA-N	353.541	1.286	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(COC(=O)[C@@H](C)CO)=CC[C@@H]12	2356566703	QIYOVPDVPYZLAL-AFAVFJNCSA-N	350.411	1.675	30	1	FDEF	
C#Cc1cccc(Nc2ncnn3ccc(COC[C@@H]4CNCCO4)c23)c1	66252027	NRLAWORQYLUKAL-SFHVURJKSA-N	363.421	1.959	30	1	FDEF	
CN1CN(C)C([S@@](C)=O)=C1C(=O)c1nccc2c1[nH]c1ccc(O)cc12	2356820147	FIQCJTJRWZQWSI-AREMUKBSSA-N	370.434	1.987	30	1	FDEF	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cc(C#N)ccn4)cc3OC[C@@H]12	73195822	DNRIJIIPXYHOPM-WMZOPIPTSA-N	364.361	1.843	30	1	FDEF	
O=C1Nc2ccc(C(=O)NCCO)cc2/C1=C1/Nc2ccccc2/C1=N\O	49802881	BTUUPCWNNIECIY-TXNUIROASA-N	364.361	1.376	30	1	FDEF	
CC1=CC(=O)C2=C(COC(=O)CC(C)C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	49792940	FGRWXWJJWSDNFR-AQCOBUHBSA-N	362.422	1.960	30	1	FDEF	
C=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@@H]2C3=C[C@H]([C@H]4OC4(C)C)O[C@H]3O[C@H](O)[C@@H]12	144489397	LBTKZIFFDPICRK-FNNNQDNTSA-N	364.438	1.655	30	1	FDEF	
COC(=O)CNc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1	142359074	VXHVZZNNFBZWFC-AWEZNQCLSA-N	366.421	1.528	30	1	FDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@@H]3O	257423730	GDUDOACZUAVXMK-QQPALEHNSA-N	350.455	1.953	30	1	FDEF	endogenous,in-man
O=C(NCCCCCc1nnn[nH]1)C(F)(F)C(F)(F)C(F)(F)F	28086962	JUGZETTYVICBNU-UHFFFAOYSA-N	351.226	1.862	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)C[C@H](OC(C)=O)[C@H]12	2356582193	XFZPJBLGAHKFAT-KSZLIROESA-N	364.394	1.608	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@@H]4O[C@@H]4[C@H](OC(=O)C(C)=CC)[C@]3(C)[C@H](O)[C@H]12	2356690372	UYJDDGUIDPUWHD-CRIAAGIISA-N	362.422	1.766	30	1	FDEF	
CCCC(=O)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40810647	RESPOONKERFISC-ZIAGYGMSSA-N	352.456	1.403	30	1	FDEF	
CC(=O)O[C@H]1C(C)=C[C@H]2C(=C(C)C)C(=O)[C@@H](O)[C@H](C)[C@H]2[C@H]1OC(C)=O	238753498	UORAXFQEKRGHPP-QDEIXWQWSA-N	350.411	1.958	30	1	FDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@](CO)(OC)NC1=O	299866051	VCCYZSJJWBGBNJ-CKOFDZGGSA-N	369.421	1.553	30	1	FDEF	
CC(C)(CC(=O)N1C2CCC1CC2)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	49115422	XVFSIVKBGYSYKS-PPWQZUPISA-N	350.438	1.361	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(OC(C)=O)C[C@H]12	96269586	XUKALFGLKSNDRK-MTCHRYQKSA-N	352.383	1.129	30	1	FDEF	
Cn1cc(N)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1=O	587891317	YGYKMATYMZWFJY-UHFFFAOYSA-N	364.232	1.985	30	1	FDEF	
C=C(CO)C(=O)O[C@]1(C)CC[C@@H](O)[C@H]2C[C@H]3OC(=O)[C@@H](C)[C@H]3C(=C)[C@H]21	13299870	ABAXGHGZDPNOET-GFNHPJAZSA-N	350.411	1.362	30	1	FDEF	
Cc1nn(CC(=O)NC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c(=O)c(C#N)c1C	24764340	WYZPPLYEOFUCED-HFAKWTLXSA-N	359.430	1.382	30	1	FDEF	
CC(=O)N1c2ccccc2[C@]23CCN4CC(=CCO)[C@@H](C[C@H]42)[C@H](C=O)[C@@H]13	2356664499	XHSGZRBNDZRGLN-QFIDOLFYSA-N	352.434	1.501	30	1	FDEF	
Cc1ccc(-c2[nH]c(NCCCN3CCOCC3)nc(=O)c2C#N)cc1	27731687	KJLFMSYSEDTZAO-UHFFFAOYSA-N	353.426	1.751	30	1	FDEF	
CC1=C[C@@H]2[C@H](CCC3=C[C@@](O)(C[C@]4(C)O[C@@H]4[C@@H](O)[C@H]1O)OC3=O)C2(C)C	2356834577	KCRMGLIMHPFMLZ-CEVVZUMYSA-N	364.438	1.440	30	1	FDEF	
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	137631641	XGRPDOONUXQWRT-FNLRALKVSA-N	360.450	1.846	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(CO)CCC[C@](C)(CC=O)[C@H]1C[C@H]3O	238745168	LNZGSCAHRLPKJP-GQIULXPASA-N	362.466	1.638	30	1	FDEF	
CN(C[C@H](NC(=O)c1cc(F)cc(F)c1)C(=O)NCC#N)c1ccccc1	621429292	ZHCRHRDENRAJIE-KRWDZBQOSA-N	372.375	1.839	30	1	FDEF	
Cc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3[C@@H]2C(=O)NO)cc1	13588256	PFIFGQWOKBQYID-MRXNPFEDSA-N	362.407	1.494	30	1	FDEF	
CC1=CC(=O)C[C@@H]2C(=O)O[C@H](C)[C@H](O)C=CC(=O)O[C@@H](C)CCC(=O)[C@H]12	2356326608	XNLJWOTZIXOLJQ-LKWLSGDBSA-N	364.394	1.281	30	1	FDEF	
CC1=C[C@H]2O[C@@H]3[C@H](O[C@H]4CCCCO4)[C@@H](O)[C@](C)([C@@]2(CO)CC1)[C@@]31CO1	27653301	ALCDANJSCTYEQL-GCVOUQLGSA-N	366.454	1.534	30	1	FDEF	
CC[C@H](C)C[C@@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(C(=O)O)NC=C2C1=O	2356533831	AUMZHLMRKNTBMN-QQKBFRNYSA-N	361.394	1.894	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)C(C)=C1C(=O)[C@@H]3O[C@@]3(C)[C@H]12	2356786869	SSZJJWREJFLVAC-APUPXLFZSA-N	374.389	1.010	30	1	FDEF	
CCC[C@@H]1O[C@@H](CC(=O)OC)[C@H](O)C2=C1C(=O)c1c(O)cccc1C2=O	13369755	NBXPOHABGLVLNR-PZROIBLQSA-N	360.362	1.559	30	1	FDEF	biogenic
C=C1C(=O)O[C@H]2/C=C(\CO)C3=CC(=O)[C@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3	238779265	BMVJFNLJSZHNNS-MZTKUGQWSA-N	374.389	1.527	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1CC=C1C(=O)CO[C@@H]1O	2356384093	ASLUCFFROXVMFL-MWVHYEFZSA-N	350.455	1.963	30	1	FDEF	
C[C@@H](NS(=O)(=O)N1CCC(c2ccc(Cl)cc2)CC1)C(=O)NO	13587218	ORLABMTYXPYAAZ-SNVBAGLBSA-N	361.851	1.248	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]1O)O2	13685018	LEMMNOMGQFFVKL-NPUWKFQTSA-N	374.389	1.525	30	1	FDEF	in-vivo
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@]3(CO3)[C@@]2(C)[C@@H]2OC(C)=N[C@@]21O	28094998	VPAFCFZXLOFBST-AFRUPAAZSA-N	363.410	1.338	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(CO)=C1C[C@@H]3O[C@@]3(C)[C@H]12	2356639241	IWNYNBDVMJGLFZ-KOVNWGBHSA-N	360.406	1.832	30	1	FDEF	
C=C1[C@H](O)[C@@]23[C@@H](O)C[C@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@H]2C(=O)C[C@H]1[C@H]3O	2356729240	PMYOFNQCRLZIEX-LXWWQCLBSA-N	350.455	1.039	30	1	FDEF	
COC(=O)[C@]1(O)C(c2ccc(O)cc2)=C(O)C(=O)[C@@H]1c1ccc(O)cc1	2356849138	PSZQAADQIISAEV-IFXJQAMLSA-N	356.330	1.638	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C(C)C[C@@H](OC(=O)C3=C[C@H](O)OC3)[C@@H]12	238749549	VZISNPAYLUAVSJ-UYTYNIKBSA-N	358.390	1.957	30	1	FDEF	
CCCCCS(=O)(=O)OCCNCCOS(=O)(=O)CCCCC	95793996	UQEWFRSQMVYOEL-UHFFFAOYSA-N	373.537	1.649	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@]1(O)CC[C@@]13COC(=O)[C@@H]1C=C[C@H]1O[C@]132	169640801	LPVMKNVXWGXIDV-LTTRRGSQSA-N	372.373	1.666	30	1	FDEF	
N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21	4238352	TXRUXJOFYUIFMG-UHFFFAOYSA-N	367.438	1.238	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356508084	BXFQVBKJGJTIAT-DFBDCSAJSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1[C@H](O)[C@@H]3O[C@]3(C)[C@H]12	2356674547	MPFFCRCWUIPBMC-UIGNGURZSA-N	360.406	1.831	30	1	FDEF	
COc1ccccc1OC[C@@H]1SCC[N+]1(C(=O)CS)C(=O)CS	27564334	SMPHJBMNYVRCOQ-HNNXBMFYSA-O	374.529	1.877	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C)[C@]13O[C@@H]1[C@@H]1O[C@@]1(C)[C@H]23	2356730785	HFVIDNCEEKEUGB-RNMXWTQGSA-N	358.390	1.847	30	1	FDEF	
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)C=CC[C@@H](C)OC2=O	263620789	NEQZWEXWOFPKOT-QLRRAWTESA-N	362.378	1.600	30	1	FDEF	in-vitro
N#C[C@@H]1CNC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587343448	BZSIMRJRHFJEGG-CYXMAGCYSA-N	352.321	1.899	30	1	FDEF	
CC(C)C[C@H](NC(=O)NCc1cn([C@H](C)c2ccccc2)nn1)C(=O)NO	1857636744	IHMMIAWBRFXSOY-CJNGLKHVSA-N	374.445	1.607	30	1	FDEF	
O=C(NO)[C@@H]1Cc2ccccc2CN1S(=O)(=O)CCc1ccccc1	27518845	ZQJORJBIVFLYIE-KRWDZBQOSA-N	360.435	1.491	30	1	FDEF	
C=C1[C@H](O)CCC(CO)=C[C@H](O)[C@]2(C)CC[C@H](C(C)(C)O)[C@H]2C[C@H]1O	2356628752	COVRWLXLMRYMHF-ATOSABSSSA-N	354.487	1.531	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@@H]4O[C@@H]4[C@H](OC(=O)C(C)=CC)[C@]3(C)[C@H](O)[C@@H]12	2356690373	UYJDDGUIDPUWHD-JRFPOUHLSA-N	362.422	1.766	30	1	FDEF	
O=C1Nc2ccccc2/C1=N/N=C1\SCC(=O)N1Cc1ccncc1	71330810	IAHJJTZDJRLXBD-FXBPSFAMSA-N	351.391	1.869	30	1	FDEF	
O=C1CC[C@H](N2C(=O)c3cccc(C#Cc4ccccc4)c3C2=O)C(=O)N1	45372828	ACKVBKFECJENKX-INIZCTEOSA-N	358.353	1.488	30	1	FDEF	
COC1=CC(=O)C[C@](C)(O)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O	238768479	YDKPJFXWSXNUCX-IRXDYDNUSA-N	368.769	1.925	30	1	FDEF	
CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCN(C)CC3)[C@@H]2C[C@H]1O	1857538409	AJVKCEKWRIWUFN-BNXFAOBVSA-N	364.486	1.040	30	1	FDEF	
CC1=CC(NN/C=C2\C=CC(=O)C(C)=C2O)=N/C(=C2/C=CC=CC2=O)N1	103764098	GYBBMNOMUYZFRB-ANMLQGLPSA-N	350.378	1.748	30	3	FDEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H](C2=CC(=CC(C)(C)O)OC2=O)[C@H]1CO	2356451783	QYSAEOBDCOBHDU-GINSCSNVSA-N	364.438	1.608	30	1	FDEF	
CC(=O)O[C@H]1CC=C(C)C[C@@H](OC(C)=O)[C@@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2O[C@@]12C	2356642693	QYBNEOWMJINDQW-XRGKZGJZSA-N	366.410	1.925	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	30726867	WQBVXCQSQYBGGT-OPDDCXCPSA-N	362.422	1.982	30	1	FDEF	biogenic,in-vitro
COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@@H]2N[C@H]1C[C@H]1C(C(C)=O)=COC[C@@H]21	95586733	SIRGNISPBNTBGI-WSPVJSELSA-N	368.433	1.779	30	1	FDEF	
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1n1c(=O)n(C)c2c[nH]c3nccc-3c21	473120817	PKPWJJSXCPIAQF-RISCZKNCSA-N	352.398	1.491	30	1	FDEF	
C#CCNC(=O)C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1	12487829	UJEGBUPYUGKLBN-HNAYVOBHSA-N	373.405	1.668	30	3	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(=O)C(C)C)[C@@]1(C)CCC(=O)[C@]21O	2356687410	PAWUSGXRJIBLEE-SIKVJHAASA-N	350.411	1.794	30	1	FDEF	
N#Cc1ncc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1	221916260	QRFSWUXEIFCPSH-NFBUACBFSA-N	372.432	1.707	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)[C@H](OC(=O)C(C)C)C[C@H]1O	238748774	YGYSBQLMJKUNAW-CWKRJGQWSA-N	352.427	1.584	30	1	FDEF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@H]2C(=O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)CO	253921246	XOFYZVNMUHMLCC-REQHKLIJSA-N	358.434	1.766	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1C=C[C@@](C)(O)[C@@H]12	2356391075	JJJXHWYXFAYISP-MVKVRZLJSA-N	360.406	1.590	30	1	FDEF	
C=C1C[C@H](OC(=O)C(=CCO)CO)[C@@H]2[C@H](C=C(C)[C@@H]3C[C@@H]13)OC(=O)[C@@H]2C	2356636786	UTGJUGKMVUPHSS-JKOZEPOUSA-N	362.422	1.529	30	1	FDEF	
C=CC[C@]1(C(=O)N2CCOCC2)COC(c2ccc(OCCCO)cc2)=N1	36376029	QZAMQQDFYYZSHR-HXUWFJFHSA-N	374.437	1.398	30	1	FDEF	
CCc1ncnc(N2CCC[C@@H](NC(C)=O)C2)c1C#Cc1ccc(N)nc1	149239784	QJOOALIZQCGIAE-MRXNPFEDSA-N	364.453	1.521	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	253673844	BMVJFNLJSZHNNS-VQTSGKDYSA-N	374.389	1.527	30	1	FDEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@@]2(O)C(=O)CO	2356383314	JEHPZILSNSOOQZ-GKPQQFFGSA-N	362.466	1.783	30	1	FDEF	
CO/N=C1\CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C1	29205454	VZHNABHTHHSJNZ-AWQFTUOYSA-N	360.345	1.781	30	1	FDEF	
C=C[C@]1(CO)C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)COC(C)=O	2356565023	LUQNMMVGPBWPCJ-YUAHOQAQSA-N	364.394	1.320	30	1	FDEF	
C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(CO)=C2[C@@H]1OC(C)=O	2356571386	PYOQAXABPHAOEL-VGQSVSGKSA-N	350.411	1.961	30	1	FDEF	
Cn1c(N2CCO[C@@H](c3ccc(C#N)cc3)C2)nc(-c2ccncn2)cc1=O	34283003	CGPNMZPDXHJVBV-GOSISDBHSA-N	374.404	1.687	30	1	FDEF	
C=C1C[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@@H]3O	238742480	BBZODBNBVPIBLG-FETCPAMHSA-N	350.455	1.953	30	1	FDEF	
C=C1C[C@H](OC(=O)C(=C)C)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]2O[C@@](O)(C1)C[C@]2(C)O	2356398762	BKCMNLSBOLXQSO-PAUXTXIISA-N	366.410	1.231	30	1	FDEF	
CC1=C(NCCCN2CCN(CCCN)CC2)C(=O)c2ccccc2C1=O	27643274	ABKQKZVZNGCDFF-UHFFFAOYSA-N	370.497	1.286	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]23O[C@@H]2CCC(=C[C@@H]2OC(=O)[C@H](C)[C@@H]21)CO[C@H]3O	2356740392	FJHYOVJXDRUWEY-BAPXJMEJSA-N	364.394	1.249	30	1	FDEF	
C=C(CC(=O)O[C@H]1C[C@H]2[C@H](OC(=O)/C(C)=C/C)C[C@@H](C1)N2C)C(=O)OC	139222405	AOYQAZNNRNVKSE-RQKIFUENSA-N	365.426	1.762	30	1	FDEF	
Cc1ccc2c(c1)n(O)c(C#N)c(NC(=O)c1ccc([N+](=O)[O-])o1)[n+]2=O	377845798	JVFIWVQSEBKACE-UHFFFAOYSA-O	356.274	1.727	30	1	FDEF	
N#Cc1nccnc1N1CCN(C[C@@]2(c3ccc(F)cc3)CCOC2)CC1	19223786	HCIBDEAGXUWMKD-FQEVSTJZSA-N	367.428	1.968	30	1	FDEF	
CC(=O)OC[C@H](CCCCNC(=O)C[C@@H](C)C#N)NC(=O)C[C@@H](C)C#N	1911576864	WAULAPWUUOPQRN-FMKPAKJESA-N	364.446	1.420	30	1	FDEF	
C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC[C@H](C#N)C1	95582833	CAQNSLRCRMSKBV-GHMZBOCLSA-N	352.398	1.326	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238772037	ABJWHYSCCHJFPV-MEFVLDPESA-N	362.422	1.980	30	1	FDEF	
N#Cc1nc(N2CCOCC2)nc(N(Cc2ccncn2)C2CCCC2)n1	1857609993	SIYUTFCZRAHSMQ-UHFFFAOYSA-N	366.429	1.319	30	1	FDEF	
CN(O)C(=O)CS(=O)(=O)[C@@H](c1cccc2ccccc12)P(=O)(O)O	1857613273	ZVESHGXETCATEP-AWEZNQCLSA-N	373.323	1.279	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)C[C@H](O)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	44681129	HREHFPZHVCNOMQ-QMGQGHJJSA-N	368.426	1.310	30	1	FDEF	
C=C1[C@H](O)CC/C(CO)=C/[C@H](O)[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2C[C@H]1O	238759685	COVRWLXLMRYMHF-UGEMETIESA-N	354.487	1.531	30	1	FDEF	
COc1ccc2c(c1)/C(=N/NC(N)=S)C(=O)N2CC(=O)c1ccccc1	102401775	BKDDSHAWGZMVOW-SILNSSARSA-N	368.418	1.462	30	3	FDEF	
CNS(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2	102957787	JDWAWENQUFCHCT-PFONDFGASA-N	355.375	1.566	30	1	FDEF	
CC(=O)C1=C(O)C=C2Oc3c4c(cc(O)c3[C@]2(C)C1=O)OC(C)(C)NC4=O	40899176	BEYGKRQGRGBMFF-LJQANCHMSA-N	371.345	1.768	30	1	FDEF	
CC1=C[C@]2(N[C@@H](C)Cc3ccc(F)c(Br)c32)[C@H](C=O)NN1	587796673	UJHFTUJJOSSFGB-LFSCMUJPSA-N	354.223	1.897	30	1	FDEF	
O=C1C(=O)c2ccccc2C2=C1[C@]1(C(=O)Nc3ccccc31)N1NN=NC1=N2	1857548890	QOGHIXRTROBCHJ-LJQANCHMSA-N	370.328	1.568	30	1	FDEF	
C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OCCCCC)cc1	2356369948	VSPRVWDBEBUJTK-UJMXGEILSA-N	366.454	1.808	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)CC(CO)=C1C(=O)C=C(C)[C@H]12	2356602919	PQZBSYGUPVOZNQ-UIBIWLFHSA-N	358.390	1.800	30	1	FDEF	
C=C1C(=O)C[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@](C)(O)[C@@H]1CC(=O)[C@](C)(O)[C@@H]21	2356657826	VBKMYXUMSNQYAM-KRFATZGUSA-N	364.438	1.427	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](OC(C)=O)CC[C@](O)(COC(C)=O)[C@@H]21	2356684650	VUVRYVOGGAELIO-INRFCZIPSA-N	366.410	1.520	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)C(=CC)CO)[C@H]12	2356688061	KIURVBZLCHKNCM-LOJKWZHOSA-N	360.406	1.736	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C)[C@]13O[C@@H]1[C@@H]1O[C@]1(C)[C@@H]23	2356730786	HFVIDNCEEKEUGB-RSZZWVTRSA-N	358.390	1.847	30	1	FDEF	
CS(=O)(=O)N1[C@@H](C#N)[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1CO	95896057	JNKLWSMLSPYQEQ-GBESFXJTSA-N	358.463	1.840	30	1	FDEF	
C=C1[C@@H](O)[C@@]23C[C@@H]4[C@H]5N(CC)C[C@]6(C)CC[C@H](O)[C@]5([C@H]46)[C@@H]2C[C@H](O)[C@@H]1C3	255220608	IZUTYRYPLISYDD-HTUIXSMLSA-N	359.510	1.792	30	1	FDEF	
COc1cc(C(=O)O)ccc1OC[C@H]1CC[C@@H](C(=O)N2CCC[C@H]2C#N)N1	14947578	KVAMNKDTDYENRF-ILXRZTDVSA-N	373.409	1.407	30	1	FDEF	
COc1ccccc1-c1cnc(N)c(C#CCNS(=O)(=O)C2CC2)c1	203356295	NMZDNDRBNBMWSD-UHFFFAOYSA-N	357.435	1.773	30	1	FDEF	
Nc1nc(C#C[C@@H](O)C2(O)CCCCC2)cn2nc(-c3ccco3)nc12	28356143	HWTLBQFTHWHFDD-CQSZACIVSA-N	353.382	1.374	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	101326284	NHJUGASJCCCIPS-KDGIVYDMSA-N	364.394	1.333	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@](O)(C[C@@H]2O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356635941	PKPVGZROZJWCTE-IHRPUDPBSA-N	364.394	1.151	30	1	FDEF	
O=C1C(=O)[C@H](NC[C@@H]2CCCN3CCCC[C@@H]23)C1=NCc1ccccn1	2356819162	DZOOFCWANHRXMM-BHYGNILZSA-N	354.454	1.397	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](C(C)C)N2	82206799	LYBGPOIEITZYOW-CQSZACIVSA-N	369.425	1.418	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	169361948	BMVJFNLJSZHNNS-QCCQTQHISA-N	374.389	1.527	30	1	FDEF	
COC(=O)CC1=C(C(=O)OC)[C@H](c2ccccc2[N+](=O)[O-])[C-](C#N)C(=N)O1	169694254	HUQUMLONTWNECO-CQSZACIVSA-N	372.313	1.774	30	1	FDEF	
NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CCOCC3)nc2)c1F	203671765	FEOXHYWVUAKTMR-UHFFFAOYSA-N	374.376	1.029	30	1	FDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	100784129	TVHWJBUVLOSPPI-QTSSHKATSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
COC1=CC(=O)[C@@H]2C[C@@H]3[C@@H]4C(=C(OC)C(OC)=C[C@H]4CCN3C)[C@@H]2C1=O	2356483750	WQMJDIRIDUKFHC-NFUOLKQTSA-N	359.422	1.686	30	1	FDEF	
N#Cc1ccc(N/C(=N\S(=O)(=O)c2ccccc2)NCC(=O)O)cc1	26572415	YDZCLWPEBZNSFS-UHFFFAOYSA-N	358.379	1.389	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C=C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(=CC)CO)[C@@H]12	2356706968	CZSTYEIDMJXCBS-GFAJBQDWSA-N	360.406	1.998	30	1	FDEF	
CC(C)C[C@H](NC(=O)c1cnc(-c2ccncc2)s1)C(=O)NCC#N	82061340	YUUPRDXWETZNQS-ZDUSSCGKSA-N	357.439	1.989	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H](O)/C=C(/C)[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@H]12	238749408	YAXKSMGYDCTPBJ-ORNCTXMDSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/COC(=O)C(C)C)CC/C=C(\CO)[C@H](O)C[C@@H]12	169348490	RVKFWBVDFTVESX-YBBKRHLXSA-N	350.411	1.673	30	1	FDEF	
C=N[C@H](C(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12)c1ccccc1	9212389	FZECHKJQHUVANE-JUFZMCDQSA-N	361.423	1.060	30	1	FDEF	
C=C(/C=C/[C@H]1[C@@](C)(O)[C@@H](O)[C@@H](O)[C@H]2C(C)(C)CCC[C@]21C)[C@@H](O)CO	100778729	VJXXTZUXTRIHAZ-GMIBBESDSA-N	354.487	1.387	30	1	FDEF	endogenous,in-man
C[C@@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)Cc1ccncc1	28336768	IRZFDSHKKISFHN-LJQANCHMSA-N	360.377	1.707	30	1	FDEF	
CC(=O)c1ccc(N2C[C@H]3[C@H](NCC(=O)N4C[C@@H](F)C[C@H]4C#N)[C@H]3C2)cc1	101180532	PKVNQQPGIAQMEH-AACLIANESA-N	370.428	1.376	30	1	FDEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(-c3ccccc3)cn2)[C@@H]1O	2356616699	CXNKYZHRJXCWCT-SFFUCWETSA-N	370.409	1.061	30	1	FDEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)C	95726585	HFIRZKUFFXEASU-DOXZYTNZSA-N	371.481	1.625	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)[C@@H]3O[C@H]3[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@H]12	525915262	RRILSSWTIAVLMG-DJKXCORKSA-N	364.394	1.090	30	1	FDEF	biogenic
C=CCOc1ccccc1OC[C@@H](O)CNCCNC(=O)c1ccco1	29220712	MHUWDPIAAHULOE-HNNXBMFYSA-N	360.410	1.604	30	1	FDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(CO)CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	2356517029	UAKKWAVFAPTAOA-LYZHNABCSA-N	364.438	1.904	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(O3)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356540669	GDZUNXYZSHAMFN-WPJIGYFFSA-N	374.389	1.525	30	1	FDEF	
COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@@H]4[C@@H]5C[C@@H]5[C@H](O)C(=O)[C@]4(C)[C@H](C1=O)[C@@]32C	2356627208	AGRYLGXRGJGMJJ-HAUVHUDFSA-N	374.433	1.650	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C=C[C@H]1C(=O)OC[C@@H]1O	2356645729	CKZDDLBOPCFVJG-RUWNHTTISA-N	350.455	1.819	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\CO)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	135755586	LMMIAIJOVZTZBV-LMOXMIRRSA-N	362.422	1.982	30	1	FDEF	biogenic
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@@H](O)C(=O)/C=C/C[C@H](C)OC2=O	474608971	NEQZWEXWOFPKOT-QIMFYNHDSA-N	362.378	1.600	30	1	FDEF	
C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)c1c(C)cccc1C	13539751	NCKUVLHSQLFISQ-ZDUSSCGKSA-N	363.366	1.785	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]34CO[C@H](O)C(=C[C@H](OC(=O)C(C)C)[C@@H]12)CC[C@@H]3O4	2356372743	LKIPQWVGXBBYBZ-CFQOYVHHSA-N	364.394	1.249	30	1	FDEF	
O=C(O)[C@@H]1Cc2cccc3c2N1C(=O)[C@H](NC(=O)C1(S)CCCC1)CC3	26731535	VJUCQNWYFINHQM-KGLIPLIRSA-N	374.462	1.703	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356508086	BXFQVBKJGJTIAT-DZVNLGKHSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)[C@H](C)CCC[C@](C)(O)[C@@H]2OC(=O)C(C)C	2356608699	FVCOWQVZIVEGLE-VTSKZAQASA-N	368.426	1.153	30	1	FDEF	
CC(C)CC(=O)O[C@@H]1C[C@]2(CO2)[C@H](O)[C@H](O)[C@]2(C)CC[C@@](O)(C(C)C)[C@@H]12	2356657551	KFPNPVSAIQCGEQ-WMVVBCLPSA-N	370.486	1.642	30	1	FDEF	
COc1cccc2c1[C@H](O)[C@]1(O)C[C@H](O)C3=C(C(=O)C[C@H](C)C3)[C@H]1[C@H]2O	2356786113	ZABONNSZLGNAQX-MFDYRIGGSA-N	360.406	1.183	30	1	FDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@@H](O)[C@H]2[C@@]12CCC[C@@](C)(COC1)[C@H]2C[C@H]3OC	504581603	RLKBGLRQBABHLC-BAVDGTCNSA-N	362.466	1.711	30	1	FDEF	biogenic
CS(=O)(=O)N1[C@H](C#N)[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1CO	95896059	JNKLWSMLSPYQEQ-QYZOEREBSA-N	358.463	1.840	30	1	FDEF	
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)N2CC[C@@H](C#N)C2)C1	261184045	WVPXLLNKSSQYKI-MELADBBJSA-N	374.470	1.348	30	1	FDEF	
N#CCCN1C[C@@H](O)CN(C(=O)c2cccc(C(F)(F)F)c2)CC1=O	105851023	FCTHHRHNCZAQLO-CYBMUJFWSA-N	355.316	1.264	30	1	FDEF	
C=C1[C@H]2CC[C@@H]3[C@@]45CCC[C@](C)(CO)[C@@H]4C[C@@](O)(OC5)[C@@]3([C@@H]1O)[C@@H]2O	2356832198	IAAAONATWJNDAH-FPNUKOKFSA-N	350.455	1.198	30	1	FDEF	
O=C1C(=O)[C@H](NC[C@@H]2CCCN3CCCC[C@H]23)C1=NCc1ccncc1	2356871174	XYBMHABDARGGKN-LZLYRXPVSA-N	354.454	1.397	30	1	FDEF	
C=CCN([C@H](C(=O)OC)C(C)C)S(=O)(=O)CCNCc1ccccc1	36382899	IMCZMXPKQMIKAV-KRWDZBQOSA-N	368.499	1.792	30	3	FDEF	
CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(C)cc2)cc1	225141253	LOHDQQZLHMDHNH-INIZCTEOSA-N	355.394	1.354	30	1	FDEF	
C/N=C(/C#N)[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587574182	VRQKLVZMLBIXTE-QYMMGNSUSA-N	352.302	1.772	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C([C@H](C)CCCO)=C(CO)C[C@@H]2OC(=O)C(=C)[C@@H]21	5085861	IIFHSDMQQLTWKZ-RNCIANSQSA-N	350.411	1.673	30	1	FDEF	biogenic
C=CCn1c(=O)/c(=C\c2cccc(C)c2)[nH]c(=O)/c1=C\c1ccccc1OC	169348719	UCAHFDCELSGRHD-PXXPDPNMSA-N	374.440	1.697	30	1	FDEF	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@H]12	2356345013	IIBOWSHDTFRYKU-ZSWIAMNJSA-N	362.466	1.926	30	1	FDEF	
Cc1ccc2n(c1)cc(COc1ccc(/C=N/NC(=N)NO)cc1)[n+]2C	26834578	DDRGNHRORDLVJY-AWQFTUOYSA-N	353.406	1.488	30	1	FDEF	
C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@@H]1OC(=O)C(O)=C[C@@H]12	196049135	RXZIDRPXKQRKIK-MJWFBVDGSA-N	360.362	1.453	30	1	FDEF	
COc1cc(/C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)NO)ccc1O	95588409	WTPRFHVTPIKAQA-HQPKTYMTSA-N	356.378	1.647	30	1	FDEF	
C=C[C@@]1(C)[C@@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@]2(O)C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	238740588	PJQLULXCJWSZLM-VVCIITBUSA-N	362.422	1.836	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CC[C@H](O)[C@@]21COC(=O)C(C)C	238758410	OCZWZDPSDGKJQQ-IMSBPQIQSA-N	352.427	1.586	30	1	FDEF	
C[C@@H]1CO[C@@H]2C3=C(C(=O)C=CC3=O)[C@@H]3OC(=O)[C@@H]4C[C@@H]5CC[C@@H]1[C@@H]5[C@H]2[C@@H]43	256457362	SBDBJWBHRZQCQD-LVECLXPHSA-N	354.402	1.860	30	1	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N\OC)CC[C@]3(O)[C@H]1C5	1772632231	HFDZDYNBYLFBHD-QOKUQAHSSA-N	356.422	1.735	30	1	FDEF	
CC[C@H](C)[C@@H](NC1=CC(=O)C(NC(=O)c2ccccc2)=CC1=O)C(=O)O	1772643027	XFHMSDUYYLMVHH-APPDUMDISA-N	356.378	1.425	30	1	FDEF	
Cc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3[C@H]2C(=O)NO)cc1	13588257	PFIFGQWOKBQYID-INIZCTEOSA-N	362.407	1.494	30	1	FDEF	
COCCOc1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)nn1	169706214	ILFDZFHSIRCFFP-OAHLLOKOSA-N	353.422	1.969	30	1	FDEF	
COC(=O)c1c(O)c(C#N)c2n(c1=O)CCc1cc(OC)c(OC)cc1-2	6666835	NRQMOIGUHGJPPD-UHFFFAOYSA-N	356.334	1.452	30	1	FDEF	
C[C@@H]1CO[C@@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	52996802	OXRZFGLACMYMQB-XNAIMREJSA-N	362.401	1.645	30	1	FDEF	
O=C1C(O)=CC2(Oc3cccc4cccc(c34)O2)[C@]23O[C@]12[C@@H](O)CC[C@H]3O	13369157	MSTYDXFTEDQSAZ-BWMZKYQQSA-N	368.341	1.355	30	1	FDEF	biogenic
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@@H](CC)N2	82208435	UMWLJVVEEVTQJZ-CQSZACIVSA-N	372.400	1.916	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12	238732157	VNWWYHVDLJUYFM-QGFLVOKHSA-N	362.378	1.215	30	1	FDEF	
O=C(NO)[C@H](CO)O[C@H](CO)c1ccc(C#CC#Cc2ccccc2)cc1	653697064	AKTKVSUFWYZSHQ-UXHICEINSA-N	365.385	1.006	30	1	FDEF	
Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)ncc1=O	587891052	LGIAIEBFUOLVMR-UHFFFAOYSA-N	350.205	1.798	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\C)C[C@@H](OC(=O)C=C(CO)CO)[C@@H]12	169354261	RMMGFKYHPDHKHL-ROWYLAHCSA-N	362.422	1.984	30	1	FDEF	
C[C@H]1C[C@H]1C(=O)N1CCN(c2nc(-c3cnn(C)c3)ncc2C#N)C[C@H]1C	1911580671	ZXXHAWWIMOPNIX-WOSRLPQWSA-N	365.441	1.442	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(COC(C)=O)C[C@@H](O)[C@H]12	2356765758	MSFWFRHMADFLNO-KURKYZTESA-N	364.394	1.608	30	1	FDEF	
C=CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(C2CCCC2)n1	2356872676	ZAOOWAOCDNJVDY-QBPKDAKJSA-N	374.441	1.993	30	1	FDEF	
Cc1ccc(S(=O)(=O)n2cc(/C=N\N=C(N)N)c3ccccc32)cc1	204238815	VTAFRMCOOSLTMG-JMIUGGIZSA-N	355.423	1.794	30	1	FDEF	
C=CCNC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1	5663008	SPHMGBXEEHIWKH-KRWDZBQOSA-N	360.458	1.463	30	1	FDEF	
COC1=C(OC)[C@@H]2[C@@H]3Cc4cc(O)c(OC)cc4[C@]2(CCN3C)CC1=O	14719952	QURUHPSMXQSGNP-ROOHIHILSA-N	359.422	1.992	30	1	FDEF	
CCN(CC)CN1C(=O)/C(=N\NC(=S)NOC)c2cc(F)ccc21	66079659	KIYBMQZPENCNHS-LGMDPLHJSA-N	353.423	1.201	30	1	FDEF	
COC1=C[C@@H]2[C@H]3C(=O)c4c(O)cc(OC)c(O)c4[C@@]2(CCN3C)CC1=O	2356606358	MUBFHGMAWFRQOZ-MZGKXCMESA-N	359.378	1.364	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@@H]12	238748810	PKEFTLXVPFZWFQ-DUQMWWNMSA-N	362.422	1.980	30	1	FDEF	
C=CCNS(=O)(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	587562881	LYUOTYJWAXTTKR-UHFFFAOYSA-N	358.379	1.567	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	15159027	GDZUNXYZSHAMFN-DNBUSBATSA-N	374.389	1.525	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@@H]3[C@H](OC(=O)C(C)=CC)[C@H]1O)O2	2356399497	XFJPQXBCMLVNGW-GINSCSNVSA-N	374.389	1.525	30	1	FDEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(=O)C(C)=CC)C(C)(C)C[C@@H]3[C@H](C)[C@H](O)C2=O	2356322746	ANJDZXQPUCYVPM-FCPQFTFFSA-N	364.438	1.547	30	1	FDEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)[C@](C)(O)CC[C@@H]2O	2356526742	JROSFLRPNMYWEE-PWSXLVATSA-N	368.470	1.849	30	1	FDEF	
CCCCC[C@H](O)CCCCCCC(=O)CCN(O)C(=O)[C@H](N)CO	2356751930	YESYQRVJZKHZCB-DOTOQJQBSA-N	360.495	1.765	30	1	FDEF	
Nc1cccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)c1	223256198	MDRSEUSHAKMGJK-MRXNPFEDSA-N	351.366	1.431	30	1	FDEF	in-vitro
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)[C@@H](C)CO)=C/C[C@H]12	28572632	QIYOVPDVPYZLAL-WRHOJZLESA-N	350.411	1.675	30	1	FDEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2	2356835843	KUUVSGUMVOVLIQ-CGTJXYLNSA-N	369.465	1.421	30	1	FDEF	
C=C1CCC2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@@H]1O	238751034	JQLIYZPDZGCDMT-ASXKKBSPSA-N	364.394	1.751	30	1	FDEF	biogenic
CC1=C[C@H]2O[C@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](O)[C@](C)([C@@]2(C=O)CC1)[C@@]31CO1	169331477	GEBPUMCVRSRQBM-GKKGLQGYSA-N	364.438	1.741	30	1	FDEF	
COc1ccc(CCNC(=O)C2=C/C(=C3/C=CC=CC3=O)NN2)cc1OC	104027776	RCQOSFOSKXTNSR-CCEZHUSRSA-N	367.405	1.303	30	3	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@@H]12)O3	28461946	BMVJFNLJSZHNNS-ZSKRRJTFSA-N	374.389	1.527	30	1	FDEF	biogenic
N#Cc1ccc(C[C@H](N)C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1	84689296	TUIACQQLTDHMAT-KRWDZBQOSA-N	359.389	1.817	30	1	FDEF	
N#Cc1ccc2nc(CO[C@@H]3CN(C(=O)c4cnccn4)C[C@H]3F)[nH]c2c1	2356300420	WFQQMEUAWQDIKK-MLGOLLRUSA-N	366.356	1.604	30	1	FDEF	
NCCCC[C@@H](NC(=O)[C@@H]1CCCCCC[C@H](CS)C(=O)N1)C(=O)O	27212670	HEYAWAIMRFBOHJ-HZSPNIEDSA-N	373.519	1.070	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](O)C=C(C)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356519380	YVIZWFNTHTXVCE-WKULXVSPSA-N	362.422	1.980	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2C1=CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)OC	2356586240	QWVAVLNJMKTOCF-UFUZVNNQSA-N	362.422	1.665	30	1	FDEF	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	587231808	RBYSNZGFWURKMX-QWRGUYRKSA-N	353.386	1.133	30	1	FDEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@@H](O)C[C@@H]1O	2356474454	SDFKKMBWIQKUOQ-TXTZMMAHSA-N	362.422	1.980	30	1	FDEF	
COC1=CC(=O)[C@@H]2C[C@@H]3[C@@H]4C(=C(OC)C(OC)=C[C@@H]4CCN3C)[C@H]2C1=O	2356483751	WQMJDIRIDUKFHC-NIQUEXKYSA-N	359.422	1.686	30	1	FDEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H]1OC(=O)C(O)=C[C@H]12	2356519197	RXZIDRPXKQRKIK-DMKXNJAESA-N	360.362	1.453	30	1	FDEF	
C[C@@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1C1CC2C1)c1ncn[nH]1	219412974	ARGGWTARFCCANM-NYJWLZTFSA-N	374.404	1.458	30	1	FDEF	
O/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	146166203	VSMZDSHOLWUWRG-BLSUUUMHSA-N	356.422	1.787	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/CO)C[C@@]1(CO1)[C@@H]1CC=C(C)[C@H]21	238780682	BAEQZLZMQQHROD-IYBHTPDWSA-N	360.406	1.690	30	1	FDEF	
CC/N=C(/NS(=O)(=O)c1ccc(N(C)C)cc1)N1C[C@@H](CC)C=N1	202426815	YBTPZELTNWNDBF-ZDUSSCGKSA-N	351.476	1.734	30	1	FDEF	
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)C	5767523	RCFUVEKOPPKTBN-HSZRPRSMSA-N	366.454	1.580	30	1	FDEF	endogenous,in-man
C=C[C@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	2356419204	JYICRHGWYSPJKG-YUCUTLHOSA-N	350.411	1.385	30	1	FDEF	
C=C(C)[C@@H]1CC[C@@H]2C(=O)O[C@@H]3[C@H]2O[C@@]2(O[C@H]1C(=O)[C@]1(C)O[C@@H]12)[C@H]3C(=C)C	2356621335	XEADZIJHKLPIKW-XQMCMTGLSA-N	360.406	1.927	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@@H](OC(=O)C(=CC)CO)[C@@H]12	2356759327	DTSKIDAIGJZSRS-KURKYZTESA-N	362.422	1.984	30	1	FDEF	
CC1=C(CCCNS(N)(=O)=O)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	45284001	MTWBTKJJXXRFTG-INIZCTEOSA-N	352.456	1.247	30	1	FDEF	
N/C(=N/O)c1ccc(OCCCCCOc2ccc(/C(N)=N\O)nc2)cn1	43077731	YFHBVGCRYABVNK-UHFFFAOYSA-N	374.401	1.294	30	1	FDEF	
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccs1)NO	13808299	JMWYGNIQHYKDCH-UHFFFAOYSA-N	371.396	1.353	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@](O)(CO)[C@@H]3C[C@@H]12	2356403482	KONXFNBBKDOOSQ-XAZHRRCGSA-N	362.422	1.672	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(O3)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356540667	GDZUNXYZSHAMFN-DIYQJYNUSA-N	374.389	1.525	30	1	FDEF	
CC(=O)OCC1=C2CC[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)C(C)=C[C@@H]2OC1=O	2356642923	ZKDPUKMFEKUQOZ-BMFAXAFESA-N	364.394	1.991	30	1	FDEF	
CC(C)[C@@H]1[C@H](O)C(=O)[C@@H]2C(=O)C3=C(C(=O)O)[C@H](O)CC[C@@]3(C)CC[C@@]21C	2356721569	IYTKKCNBDYMWIQ-ZIELQCNGSA-N	364.438	1.730	30	1	FDEF	
Cn1c(=O)cc(N[C@@H]2CCCCNC2)n(Cc2ccccc2C#N)c1=O	36423521	CUTPBADIWWRWAN-MRXNPFEDSA-N	353.426	1.021	30	1	FDEF	
CC1=C(c2ccccc2)CCN(C(=O)[C@H]2NCC3(CC3)C[C@@H]2C(=O)NO)C1	35246452	KALKLNBLKRHXMI-ROUUACIJSA-N	369.465	1.956	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@H]21	14809719	RJHSXEZOOUJAQE-SIXLDLHFSA-N	350.411	1.673	30	1	FDEF	biogenic
C[C@H]1C/C=C\[C@@H](O)[C@@H](O)CC/C(=N/O)Cc2cc(O)cc(O)c2C(=O)O1	195508368	AQIHADOWQLMUNV-GVCBRPFPSA-N	365.382	1.478	30	1	FDEF	
C=CCc1cccc2nc([C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c12	587217969	DOKPTGZQBLLZBF-AAEUAGOBSA-N	374.397	1.116	30	1	FDEF	
O=C(O)c1ccc(-c2nnn(CC#CI)n2)cc1	3596903	VXUWUACDOQPVMX-UHFFFAOYSA-N	354.107	1.434	30	1	FDEF	
CS(=O)(=O)ON1C(=O)C[C@@H](Cc2ccccc2C(F)(F)F)C1=O	101500263	YWRDYXVVMDOZEH-SECBINFHSA-N	351.302	1.514	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)C=C(C)CO)[C@H]12	2356557680	XASUPPZARYDYSP-SCTDSRPQSA-N	362.422	1.984	30	1	FDEF	
COC(=O)c1ccccc1S(=O)(=O)/N=C(\O)Nc1nccc(C)n1	39008242	VGBNSONMEGTIDX-UHFFFAOYSA-N	350.356	1.286	30	1	FDEF	in-vitro
CC1(C)CCC[C@]2(C=O)C1=C(O)C(=O)C1=C[C@H]3C[C@H](OC(=O)[C@@H]3CO)[C@H]12	135928272	DZYWCUBDWNAWCC-YBHCTERHSA-N	360.406	1.873	30	1	FDEF	
C#CCNc1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12	84596669	VXULWMWQGKDAGA-UHFFFAOYSA-N	374.452	1.927	30	1	FDEF	
CC(C)(O)C#C[C@@H]1CC[C@@H]2OC[C@@](C)(O)c3sc(C(N)=O)nc3[C@H]2C1	261180058	VWHKUIMJNWTIGS-KSWSHJMHSA-N	364.467	1.506	30	1	FDEF	
N#Cc1nc2nc(-c3cncc(I)c3)[nH]c2nc1C#N	587184218	FRKYZWJUSDWKAA-UHFFFAOYSA-N	373.117	1.763	30	1	FDEF	
N#Cc1cccc(CN[C@@H]2CO[C@@H](CNC(=O)c3ccccc3)[C@@H]2O)c1	2356330575	MDEBTWXTICHSAP-CEXWTWQISA-N	351.406	1.206	30	1	FDEF	
CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2cccc(C#N)c2)c1=O	1911574680	PMXVFVBZVAKKGS-UHFFFAOYSA-N	350.378	1.020	30	1	FDEF	
O=C(CCCCCCN1C(=O)/C(=N\O)c2cc([N+](=O)[O-])ccc21)NO	103292922	OPKUPBRYGUJPCA-VKAVYKQESA-N	350.331	1.576	30	1	FDEF	
COc1cc([N+](=O)[O-])ccc1N/N=C1\C(=O)N(c2ccccc2)N=C1N	103801145	GWNSZTWHTSRXJJ-RGEXLXHISA-N	354.326	1.690	30	3	FDEF	
COc1ccccc1OC[C@H]1SCC[N+]1(C(=O)CS)C(=O)CS	27564336	SMPHJBMNYVRCOQ-OAHLLOKOSA-O	374.529	1.877	30	1	FDEF	
COc1ccc(CN2C[C@H]3CN(c4ncc(C(=O)NO)cn4)C[C@H]3C2)cc1	64528273	NNFGLNWJVJRWFM-IYBDPMFKSA-N	369.425	1.172	30	1	FDEF	
C=C[C@]12CNCC[C@@H]1[C@@](C(=O)OC)(c1[nH]c3ccccc3c1C=O)CO2	14693455	NYHDCCXVPFWHFN-FFZOFVMBSA-N	354.406	1.956	30	1	FDEF	biogenic
C=C1C[C@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\COC(C)=O)CCC1=O	238752793	CXIJALUDXZYMQO-PHZDSDCOSA-N	362.378	1.815	30	1	FDEF	
C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@@H]1CC[C@]2(O)C(=O)CO	255222058	JYGXADMDTFJGBT-OJZRKOCUSA-N	362.466	1.782	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C[C@@H](O)C(=C)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	299818043	SDFKKMBWIQKUOQ-ZMSWJDOFSA-N	362.422	1.980	30	1	FDEF	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1	586959959	UHRLOESTPXKTQY-QGZVFWFLSA-N	367.390	1.775	30	1	FDEF	
COC1=C[C@@H](C(=O)NCCNC(C)=O)[C@H](C)[C@@H](c2ccccc2)CC1=O	169361937	UBHCIKLQTALFOQ-XOKHGSTOSA-N	358.438	1.778	30	1	FDEF	
COc1ccc(/C(CSc2nc3c(=O)n(C)c(O)nc3[nH]2)=N\O)cc1	1857543089	CUHDTWNNUAGFTF-GRSHGNNSSA-N	361.383	1.341	30	1	FDEF	
CO[P@](C)(=O)NCCNc1nonc1C(=Nc1cccc(C)c1)NO	1857563133	JDWFZFZKCYUBPG-VWLOTQADSA-N	368.334	1.906	30	1	FDEF	
CN1C(=O)N(C)[C@H]2NC(=S)N(/N=C/C=C/c3ccccc3[N+](=O)[O-])[C@@H]21	1857646507	SBKMDQUCVBDIFB-AIIMAVROSA-N	360.399	1.433	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)CCC=C(COC(C)=O)C[C@H](OC(=O)CO)[C@H]12	2356451169	UVVWFZPOMJGETF-NEDOFYQNSA-N	366.410	1.688	30	1	FDEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc(N(C)C)cc1	2356301171	WUWMEFUUXGMASM-ZVDOUQERSA-N	368.525	1.758	30	1	FDEF	
C[C@@H]1CCC(=O)C2=C3O[C@]4(C)[C@@H](O)[C@H](C=CC(=O)O1)[C@@]3(C[C@H]4C)OC2=O	2356322789	AYFGLFCHCAUWKV-YTQNMJCVSA-N	362.378	1.193	30	1	FDEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(=O)C(C)C)C(C)(C)C[C@@H]3[C@H](C)[C@H](O)[C@H]2O	2356325453	XSISFAKNZSTKFB-GLYABJPASA-N	354.443	1.028	30	1	FDEF	
N#Cc1cnc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)cn1	221941817	OKOLCJIWKIXIAJ-CLWJZODNSA-N	372.432	1.707	30	1	FDEF	
CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccnc1	473115501	TXBODTAZBTZNAK-FRKPEAEDSA-N	350.791	1.432	30	1	FDEF	
COc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(N)n1	587881143	GSKYEVPHKLCQBH-UHFFFAOYSA-N	365.220	2.085	30	1	FDEF	
CCOC(=O)CCOCCCOCCc1nc2nc(C#N)c(C#N)nc2[nH]1	587567111	DQSNFSFQFPQEFZ-UHFFFAOYSA-N	372.385	1.015	30	1	FDEF	
C/C(=N\CCN1CCCCC1)c1c(O)nc(=O)n(-c2ccccc2)c1O	1779592276	ATKNSRMGCIJFJO-XSFVSMFZSA-N	356.426	1.939	30	1	FDEF	
CN(C)c1ccc(CNCCCCNC(=O)CCCCC(=O)NO)cc1	13674152	SPNQTYGAZJBXCR-UHFFFAOYSA-N	364.490	1.804	30	1	FDEF	
CC(C)[C@@H]1CC[C@]23C[C@@H]4[C@](C)(O)[C@H](O)[C@@H]5O[C@@]54[C@]2(C)C(=O)[C@@H](O)[C@]13C	2356647524	PRLSSNLHDXJWNM-BSJVOIGYSA-N	350.455	1.278	30	1	FDEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@@]43C)[C@@H]1CC[C@H]2C(=O)CO	2356684787	YAHNLJYKDPTSTN-MOSTYSIVSA-N	362.466	1.638	30	1	FDEF	
C[C@H](CNC(=O)Cc1ccccc1)NC[C@H](O)COc1ccccc1C#N	28265123	ZXYUTMCVOFOGOI-APWZRJJASA-N	367.449	1.635	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1[C@](C)([C@H]1CO1)[C@@H]2OC(=O)C(C)=CC	2356605743	PKSTXAIOYAGNNT-DTDAURRTSA-N	374.389	1.479	30	1	FDEF	
C[C@H]1[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@@]32[C@H](O)N1CO	135605197	ZDPXTYJWRPEBSK-MXTKDYBVSA-N	373.493	1.834	30	1	FDEF	
CCCC(=O)O[C@@]1(C)C(=O)C2=COC(CCCO)=C(OC)C2=C(O)C1=O	31165597	BLDRCLODWUESEI-SFHVURJKSA-N	366.366	1.597	30	1	FDEF	biogenic
CN(Cc1nc2ccc(C(N)=O)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929735	ZRAUZIUPTZCHPV-UHFFFAOYSA-N	369.406	1.354	30	1	FDEF	
CN1C[C@H](O)C2=CC(=O)[C@@]3(C=C21)CC(=O)c1ccc2c(c1O3)CCCC2	587511938	AWDVDUOURGKBFV-GHTZIAJQSA-N	351.402	1.969	30	1	FDEF	
C[C@H]1CO[C@@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	52996727	OXRZFGLACMYMQB-SDDDUWNISA-N	362.401	1.645	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12COC(=O)[C@](C)(C[C@@H](O)C1)[C@@H]2[C@H]3C(=O)O	100784208	MEKWLWHELUEYHS-HKNXHDJXSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cc(C#N)c(C#N)cc2[nH]1	586959957	UHRLOESTPXKTQY-KRWDZBQOSA-N	367.390	1.775	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CO)C[C@]1(C)CCC[C@@H](C=O)[C@@H]21	2356418943	BNAYXWOBLADIAF-ADIBQZPUSA-N	350.411	1.650	30	1	FDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@@]3(O)OC[C@@]4(CCCC(C)(C)[C@]43O)[C@]2(O)CC1	2356419728	BGGZYIXXXYYDAY-YFFHVDCVSA-N	350.455	1.651	30	1	FDEF	
C=C1[C@@H]2C[C@]3([C@H](C[C@@H]2O)[C@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@H]45)[C@@H]1O	100132306	AZAZKLKDEOMJBJ-YGOWEWIVSA-N	359.510	1.792	30	1	FDEF	in-vitro
O=C1CC[C@@]23Oc4ccc(O)c5c4[C@@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@H]5O	2356571168	KMEFIGLUOCJXJM-MFKWGIFDSA-N	366.325	1.990	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)C[C@H](O)[C@](C)(O)C[C@@H](OCC(C)C)[C@@H]12	2356755274	WIAFBXPGOMBRSI-QLCXLMDBSA-N	352.427	1.547	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C3/CC[C@H]4O[C@@]4(C[C@H](OC(=O)C(C)C)[C@@H]12)[C@H](O)OC3	30726933	XFUPYBHPEVBTJS-ULYHCOEVSA-N	364.394	1.249	30	1	FDEF	in-vitro
CC1(C)CC[C@@H](O)[C@@]2(C)C3=C(C(=O)[C@@](C)([C@H](O)CO)CC3)[C@@H](O)C[C@H]12	238755768	XSYFWZJKXGYNTC-DREPNWQOSA-N	352.471	1.573	30	1	FDEF	
CS(=O)(=O)Nc1ccccc1Cc1nc2nc(C#N)c(C#N)nc2[nH]1	586948804	LEWBKBUEXUGTMQ-UHFFFAOYSA-N	353.367	1.059	30	1	FDEF	
CCCCN1C(=O)CS/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	101397082	HQSMKPLACSAXND-OBGWFSINSA-N	361.383	1.983	30	1	FDEF	
CCC(=O)CCC=CC1=C(CO)[C@H](O)[C@@H]2O[C@@]2(CC=C(C)C(=O)O)C1=O	2356438488	HXIWCEVPZJLOTE-IEZWGBDMSA-N	364.394	1.093	30	1	FDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C1CCC1)C(C)(C)C	28766065	XGFZWXKDGNCTSR-QLFBSQMISA-N	369.506	1.847	30	1	FDEF	
CC(=O)C1=CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)[C@H]5C[C@@]4(C(=O)O5)[C@H]3CC[C@]12C	2356807806	YEAVTVAWRPYGKF-QAPSMBERSA-N	358.434	1.922	30	1	FDEF	
C=C[C@@]1(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@]2(O)C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	238745268	BDQUEDAYJRPGSQ-JALCHSBNSA-N	362.422	1.836	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	238777085	QSOMGPFBPSJEFH-CPWQDVOSSA-N	350.411	1.911	30	1	FDEF	
CC1=C(CSC(=S)N(CCO)CCO)C(=O)c2ccccc2C1=O	1857752065	IWQCHIMYJUNSTE-UHFFFAOYSA-N	365.476	1.687	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@@H]12	2356564282	XUHYKMMJONZMMS-INJPQVFBSA-N	350.411	1.912	30	1	FDEF	
CCCCCCCC[C@H](CC(=O)OC)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	2356636671	QEALUJPEMKLTBE-YYUWBZLNSA-N	362.463	1.513	30	1	FDEF	
CC1=CC(=O)O[C@@H]1[C@@]1(C)C[C@H]2OC(=O)C[C@H]3[C@@H](C)C(=O)C(O)=C1[C@]32CO	33487845	SRNFRTSVHROPLE-ZUHTXRHNSA-N	362.378	1.209	30	3	FDEF	
CC(=O)O[C@@H]1[C@@H](Oc2ccc(=O)[nH]n2)c2cc(C#N)ccc2OC1(C)C	34354251	RSXBUTDNQWTYJU-DLBZAZTESA-N	355.350	1.864	30	1	FDEF	
C=C1C[C@H]2OC(=O)C3=C[C@@H](O)C[C@@H]4[C@]1(C[C@H](O)c1ccoc1)[C@H](O)OC[C@]342	146989604	PNFZVLPHKKVBRI-HPQWIRMFSA-N	374.389	1.217	30	1	FDEF	
CC1=C2C(=O)[C@H](C(C)C)C[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@](C)(O)[C@]2(O)CC1	96085836	IKMKRVIHSCZYGK-SOPFVOOMSA-N	366.454	1.913	30	1	FDEF	
C=C[C@@]12C[C@]3(C(=O)OC)C(=O)Nc4ccccc4[C@@]34CCN(C[C@H]3O[C@H]31)[C@H]42	238774381	DCMOLHMBIURVGB-CBUPTZOBSA-N	366.417	1.467	30	1	FDEF	
N#Cc1cc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2cc1C#N	586930078	OOHXUWUIMVBLCG-UHFFFAOYSA-N	351.391	1.739	30	1	FDEF	
O=C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CC1Cc2ccccc2C1	13737621	VAGWIGXOAMJJED-OALUTQOASA-N	354.450	1.972	30	1	FDEF	
CC1=C2C(=O)[C@H](C(C)C)C[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@](C)(O)[C@@]2(O)CC1	2356544234	IKMKRVIHSCZYGK-KUXJZEBZSA-N	366.454	1.913	30	1	FDEF	
CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC	40864641	NFPYAWXXOSFWEX-CVEARBPZSA-N	364.442	1.979	30	1	FDEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC(CO)=CC2=O)N1	587834861	MSKYKHOKZSFXGQ-GLEZIHRCSA-N	356.191	1.793	30	1	FDEF	
CC(=O)C1=C(O)[C@@H]2[C@@H]3[C@@H]4C(=O)N(C)c5cccc(c54)C[C@H]3C(C)(C)N2C1=O	2356428860	AFKWDZPLWYIREO-BEMMVCDISA-N	366.417	1.939	30	1	FDEF	
C=C[C@]1(CO)C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3C)[C@@H](O5)[C@@H]1O	26004002	DMJBQGHBXFMVMS-NKVHHNDNSA-N	357.450	1.500	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C[C@H](O)[C@](C)(O)[C@@H]12	2356459998	GTTFSYDGVYKYEZ-BSPRTOCGSA-N	362.422	1.814	30	1	FDEF	
COc1ccc(C[C@]23OC4(C=CC(=O)C=C4)C[C@@]2(O)N(C)C(=N)N3C)cc1	2356787902	BTAGRZKAMOYBMT-PMACEKPBSA-N	369.421	1.289	30	1	FDEF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H]3O[C@@]312	254003316	WQMGIEOKPKMWEY-KEBAROOYSA-N	358.434	1.718	30	3	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@]2(OC)C=C[C@@]3(C[C@@H]2N)[C@H]1C5	100687043	YPXVMASDIRVZNT-PRFWQUPXSA-N	366.461	1.880	30	1	FDEF	
CCC(=O)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#CCOC)cc1)[C@@H]2CO	95875207	VBJBTCHVRYCARW-URVUXULASA-N	370.493	1.846	30	1	FDEF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)[C@@H](O)CO	256368959	AWWCEQOCFFQUKS-VIDVUAGHSA-N	364.482	1.573	30	3	FDEF	
CN1C(=O)N(C)C(=O)C2(CC=C3[C@H](CCC4=CC(=O)CC[C@@]43C)O2)C1=O	13651645	SRSNUCGRSXDFPU-KSSFIOAISA-N	358.394	1.580	30	1	FDEF	
Cc1nn(-c2cccc(Cl)c2)c(O)c1/C=N/C12CN3CN(CN(C3)C1)C2	19318954	HNROVUBJOLENSH-CGOBSMCZSA-N	372.860	1.517	30	1	FDEF	
N#Cc1cccc(CN[C@@H]2CO[C@@H](CNC(=O)c3cccs3)[C@@H]2O)c1	2356300322	HBEWIKYEFZPBNE-HLLBOEOZSA-N	357.435	1.268	30	1	FDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)[C@@](CO)(OC)NC1=O	2356804978	VCCYZSJJWBGBNJ-HXUWFJFHSA-N	369.421	1.553	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(\C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	238733422	VSSKJOWJRGBTGI-VPNVOTQGSA-N	362.422	1.984	30	1	FDEF	
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@](O)(C(=O)CO)CC[C@]12O	263591218	NBOPGWCQYLBUPH-UYPUKZBLSA-N	362.466	1.926	30	3	FDEF	
CC(=O)O[C@@H]1C[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H]1N2C	169361167	VWLYBAPMGHPDLB-HDEZJCGLSA-N	353.440	1.867	30	1	FDEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](O)C[C@H]1[C@]3(C)CCC[C@]21[C@H](O)OC3	169643101	HWCRIILCNXONSY-SYMKQFHVSA-N	362.422	1.809	30	1	FDEF	biogenic
O=C(NCCc1cnc[nH]1)/C(Cc1ccc(O)c(Br)c1)=N/O	166167632	YABXYTQZJQCRRH-XDHOZWIPSA-N	367.203	1.609	30	3	FDEF	
C=C1C[C@]23C[C@@]1(O)[C@@H](O)C[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	100781867	RJLDWXDBZIDMEF-BGACTFDASA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
C=C1[C@@H]2CC(=O)[C@H]3[C@]4(C)CCC[C@](C)(CO)[C@H]4C[C@@H](O)[C@@]3([C@@H]1O)[C@@H]2O	59086155	PMYOFNQCRLZIEX-YRBBUVQRSA-N	350.455	1.039	30	1	FDEF	
NC(=O)c1nc(C#Cc2cccc(C(F)(F)F)c2)n(COCCCO)n1	64539920	XFKJXSQQRIVMQI-UHFFFAOYSA-N	368.315	1.152	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C/C)[C@@H]2C(=C)C(=O)O[C@H]2/C=C(\C)[C@H](O)C[C@@H]1O	195155201	SDFKKMBWIQKUOQ-JRFAUOALSA-N	362.422	1.980	30	1	FDEF	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCC#Cc1ccccc1	618013387	WSSJMSNIZIWZNQ-VPWXQRGCSA-N	362.433	1.362	30	1	FDEF	
CCc1cc(Oc2cccnc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763176	BXBPOTISXYKUDO-UHFFFAOYSA-N	362.411	1.253	30	1	FDEF	
N#CC(C#N)C1=NCCN1CCNCc1ccc(CN2CCSCC2)o1	169714636	ORPDDSKKWLRCPQ-UHFFFAOYSA-N	372.498	1.295	30	1	FDEF	
Cn1c(O)c([C@H](C#N)c2ccc(Br)cc2)c(=O)n(C)c1=O	1857536443	WHDCMGNSSOBQER-SNVBAGLBSA-N	350.172	1.208	30	1	FDEF	
Cc1cccc(C2CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1	29037967	QWCJOBSHHHILCA-ROUUACIJSA-N	371.481	1.965	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@H](C(=O)C(C)=CC)[C@@H]12)O3	2356672932	CEYNAONLCJHBMU-ISNZEAQHSA-N	358.390	1.800	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(O)=C/CO)C=C(C)[C@]1(O)CC=C(C)[C@H]21	238762905	KAAORAQGNIIKED-MGPIDNSLSA-N	362.378	1.087	30	1	FDEF	
CN=c1[nH]c(Nc2cnn(CCCCCC(=O)NO)c2)ncc1Cl	1857611905	YSDUTCYLBWJGTB-UHFFFAOYSA-N	353.814	1.600	30	1	FDEF	
CC(C)(O)[C@@]1(O)CCC2=C(C(=O)C[C@@H]3[C@@](C)(C(=O)O)CCC[C@]23C)[C@H]1O	2356403759	UBGDAOTWVMIAKV-AYHUEBJRSA-N	366.454	1.810	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]34O[C@@H]3CCC(=C[C@H](OC(=O)C(C)C)[C@@H]12)CO[C@@H]4O	2356421527	NDRQBQKTNMQKBC-AVBXNWRJSA-N	364.394	1.249	30	1	FDEF	
COc1cc(OC)c(CCN/C(N)=N/c2nc(C)cc(C)n2)c(OC)c1	28391131	AKKPMAFAURLHMB-UHFFFAOYSA-N	359.430	1.898	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	238761469	NIZRVFGRLRIFTM-TXEGNFOSSA-N	362.422	1.355	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@H](C)[C@@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(CO)=C31)O2	238782337	VSNXXZXCVFUXKD-DVPCLBDUSA-N	364.394	1.501	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1CC=C(C(=O)O)[C@H](O)CO	2356521545	CBJRVSWMDLZAQD-VFPCOIFRSA-N	368.470	1.483	30	1	FDEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)[C@@](C)(O)CC[C@@H]2O	2356526743	JROSFLRPNMYWEE-VHTXEEJTSA-N	368.470	1.849	30	1	FDEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)[C@@](C)(O)CC[C@@H](O)C(=C)CC[C@H]2O	238782540	XHRCEHDINKHMDZ-ADXOPFBHSA-N	368.470	1.609	30	1	FDEF	
C[C@]12C[C@H](O)[C@@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	255200909	BSVNAPJPBOKGSU-UVPWKYRPSA-N	362.466	1.638	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H]([C@@H](OC(C)=O)[C@H]12)[C@](C)(O)CC[C@H]3OC(C)=O	205732611	CHXVTGFPYRYMMI-VWFRWXODSA-N	366.410	1.519	30	1	FDEF	
CC=C1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@@H]3[C@](O)(C=O)[C@H]1C[C@@H]24	2356409763	RYVKHIPFBXTHIQ-OSTWSGHESA-N	352.434	1.644	30	1	FDEF	
C=CCN(CC=C)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@@H]3CC[C@@H]2C3)n1	101209255	BWNVGBMCVXMNAV-MGPQQGTHSA-N	350.444	1.883	30	1	FDEF	
CN1C[C@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(=O)C=C1CN	587583615	UGKIIDPSHSOYNQ-PXNSSMCTSA-N	366.373	1.450	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@@H](O)/C(C)=C\[C@H](OC(=O)/C(C)=C\C)[C@@H]12	1772631486	ABJWHYSCCHJFPV-GRNZDMRJSA-N	362.422	1.980	30	1	FDEF	
Cn1c2nc(=O)n(CCCCCS)c(=O)c-2nc2ccc(C#N)cc21	26181500	PPTZVEFWCOTBPP-UHFFFAOYSA-N	355.423	1.567	30	1	FDEF	
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)O[C@@H]2CCC(C)(C)[C@@H]4[C@H](O)OC(=O)[C@]423)[C@H]1O	2356439922	ICPLPROGYSGGPU-XVKVWHCDSA-N	362.422	1.543	30	1	FDEF	
C[C@]12CC[C@@H](O)[C@](C)(C=O)[C@@H]1CC=C1C[C@H](C(O)(CO)CO)CC[C@H]12	2356722645	MJANPRLLDWSPQB-MGYGNFHQSA-N	352.471	1.431	30	1	FDEF	
COC(=O)[C@@H]1C[C@@]23C(=O)C=C(C)[C@@]1(O)[C@@]2(C)Oc1cccc(O)c1C3=O	2356875924	ZUAWISWAXQRIBE-VOQJBKTKSA-N	358.346	1.165	30	1	FDEF	
C=C1CC[C@@H]2[C@H](OC(=O)[C@H]2CNC[C@H]2CCC(=O)O2)[C@H]2C(=C)[C@@H](O)C[C@@H]12	49031837	VJLHQOFHYPUZLL-XRJZGPCZSA-N	361.438	1.343	30	1	FDEF	
N#Cc1ccc(-c2cnc3nnn(Cc4ccc5nccn5c4)c3n2)cn1	149544412	HSRDGJFPXDGZFT-UHFFFAOYSA-N	353.349	1.851	30	1	FDEF	
CNC[C@@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95871988	CVBZAPZWIGPJFF-FCEWJHQRSA-N	373.497	1.919	30	1	FDEF	
COc1cc(C#Cc2ccc(C#CCOc3cccnc3)cn2)nc(N)n1	299840359	VEIOYCKMYTYSRP-UHFFFAOYSA-N	357.373	1.688	30	1	FDEF	
CNS(=O)(=O)c1cc(C#Cc2cc(Cl)ccc2OC)cnc1N	587918230	HRZCABUWMDVOPW-UHFFFAOYSA-N	351.815	1.634	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]1(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	100782702	RKDWVYHBXWADKI-DJQAIUINSA-N	364.438	1.902	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	238759431	BMVJFNLJSZHNNS-CXAVZOKFSA-N	374.389	1.527	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(/CO)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	299844136	LMMIAIJOVZTZBV-PUDGYXKWSA-N	362.422	1.982	30	1	FDEF	
C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@H](CNC(=O)CCC(=O)O)C=C1C	2356305501	ZZDADXDZKDFJIJ-YESZJQIVSA-N	362.470	1.962	30	1	FDEF	
N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCOCC3)nc21	4238728	VLTYURZOKUWUDU-UHFFFAOYSA-N	362.393	1.604	30	1	FDEF	
CC1=C[C@H]2O[C@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1	100950942	ALCDANJSCTYEQL-OJWHBJTBSA-N	366.454	1.534	30	1	FDEF	
CC(C)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@]4(C(=O)[C@@]13C)[C@@H](O)[C@@H](C)CC[C@@]24O	100778689	GUZTTZMSRBAQKX-RVJRYSAESA-N	364.438	1.116	30	1	FDEF	endogenous,in-man
CCO[C@H]1O[C@@H](OCC)C(COC(=O)CC(C)C)=C2CC(=O)C(CO)=C21	2356722574	KUCPEGRFGJINTH-MOPGFXCFSA-N	368.426	1.889	30	1	FDEF	
C[C@H]1/C(O)=C2\C(=O)N[C@@H](Cc3ccc(cc3)OC[C@@H]3O[C@H]3CC[C@@H]1O)C2=O	238738309	VTJGYKOVEXOBKN-NJIWPTSVSA-N	373.405	1.046	30	1	FDEF	
CC[C@H](C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(OC)cc1	169362713	UZLNTZNPSMNCRL-SWLSCSKDSA-N	374.459	1.946	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@@H](C(=O)C(C)=CC)[C@@H]12)O3	2356672933	CEYNAONLCJHBMU-UNFPFYSMSA-N	358.390	1.800	30	1	FDEF	
CN1CC(N)=N[C@@](C)(c2cccc(NC(=O)c3ccc(C#N)cn3)c2)C1=O	72318809	MFNPKKFGRAJHQS-IBGZPJMESA-N	362.393	1.250	30	1	FDEF	
N#C/N=C(\NCCCN1CCN(C(=O)c2ccco2)CC1)c1ccncc1	49071008	MRKVHYXTURZSHT-UHFFFAOYSA-N	366.425	1.340	30	1	FDEF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)N[C@@H](CC(C)C)C(=O)NCC#N	82065232	BITNGUUOTDNTAM-HOTGVXAUSA-N	374.441	1.124	30	1	FDEF	
CCC(=O)N1CCCCN2[C@@H](CO)[C@@H](c3ccc(C#CCOC)cc3)[C@@H]2C1	95875211	VBJBTCHVRYCARW-ONTIZHBOSA-N	370.493	1.846	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H](O)C(=C)C[C@H](OC(=O)/C(C)=C\C)[C@H]12	257539233	SDFKKMBWIQKUOQ-INOIJUESSA-N	362.422	1.980	30	1	FDEF	endogenous,in-man
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1nnc(O)nc1O	587890821	VYZBEZUIPNJNKQ-UHFFFAOYSA-N	353.165	1.300	30	1	FDEF	
C[C@H](O)[C@H](/N=C1/c2c(O)cccc2Cc2cc(CO)cc(O)c21)C(=O)O	103131474	RFIOBJXYNLQKOQ-XRXZKGNRSA-N	357.362	1.166	30	1	FDEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc(C)cc2)cc1	28006621	JVPBGOBXDRDZTM-UHFFFAOYSA-N	364.423	1.700	30	1	FDEF	
Cc1nn(CC(=O)NC(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)c(=O)c(C#N)c1C	36384456	WYZPPLYEOFUCED-ZETOZRRWSA-N	359.430	1.382	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2cc(F)ccc2C1	13679143	IZKAXKCVSYQXDY-KRWDZBQOSA-N	358.417	1.205	30	1	FDEF	
CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@@]1(C)CCC=C(C)C[C@H]2OC(C)=O	2356465176	JEYHSDQKGKWLCI-XZKMEQPCSA-N	364.394	1.991	30	1	FDEF	
O=C(CCCCCCS(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2)NO	222919393	IBIIBXWYJKOTIH-UHFFFAOYSA-N	369.443	1.769	30	1	FDEF	
C=C1[C@H]2CC[C@H]3[C@]45C(=O)O[C@@H](O)[C@H]4C(C)(C)CC[C@H]5OC(=O)[C@@]3(C2)[C@@H]1O	2356439920	ICPLPROGYSGGPU-NUWKEFRISA-N	362.422	1.543	30	1	FDEF	
C=C1C[C@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@H]2C=C(COC(C)=O)CCC1=O	2356499397	CXIJALUDXZYMQO-OKZBNKHCSA-N	362.378	1.815	30	1	FDEF	
Cc1ccc(NC[C@]2(/N=C\c3ccccc3)O[C@H](CO)[C@H](O)[C@@H]2O)cc1	254047479	ZNMOICNZBWEVDS-FMSPUSHISA-N	356.422	1.335	30	3	FDEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC(CO)=CC2=O)N1	587834860	MSKYKHOKZSFXGQ-AYVTZFPOSA-N	356.191	1.793	30	1	FDEF	
CN1C(=O)N(C)[C@H]2[C@@H]1NC(=S)N2/N=C/C=C/c1ccccc1[N+](=O)[O-]	1857646510	SBKMDQUCVBDIFB-XWQZEJSKSA-N	360.399	1.433	30	1	FDEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H]2C(=C[C@H](O)[C@@H]3OC3(C)C)C(=O)OC[C@H]12	2356438239	XOKJZCSNCKKVMD-IEPMJJIFSA-N	364.438	1.499	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3C[C@H]3C(=C)C[C@H](OC(=O)C3=C[C@H](O)OC3)[C@H]12	2356287555	LLSFCQJEAXYIHK-KHHDSSOXSA-N	358.390	1.813	30	1	FDEF	
C=C1C(=O)[C@@]23C(=O)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](O)OC[C@@]54[C@@H]2CC[C@H]1[C@H]3O	2356567979	CTIGXMGFKDJDRU-QDWXFJFVSA-N	362.422	1.195	30	1	FDEF	
CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@H](C=O)NN1	587790680	HHBKUXPCXRSXHT-UKXDHYTESA-N	354.223	1.897	30	1	FDEF	
CO[P@@](C)(=O)NCCNc1nonc1C(=Nc1cccc(C)c1)NO	1857563132	JDWFZFZKCYUBPG-RUZDIDTESA-N	368.334	1.906	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(CO)C[C@H](OC(=O)C(C)C)[C@H]12	2356575004	XFCNWLXZNCKFTE-TVEAVKIZSA-N	350.411	1.912	30	1	FDEF	
CCCCCc1ccc(C#Cc2nc(C(N)=O)nn2COCCO)cc1	40973668	ACDVXRDAGLRBJT-UHFFFAOYSA-N	356.426	1.476	30	1	FDEF	
N#C[C@H]1c2ccccc2-n2nncc2CN1C(=O)c1ccc([N+](=O)[O-])o1	203468839	DTFSICYKEJVZEL-ZDUSSCGKSA-N	350.294	1.989	30	3	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@H]3[C@@H](CO)C[C@@H](OC(=O)C(C)=CCO)[C@H]12	2356462261	LTQGWJPBAKGMGL-SUMCQTLJSA-N	362.422	1.529	30	1	FDEF	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@@H]1O[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	2356703661	OMBCNOXJYCTBAT-HZOYKTJASA-N	366.410	1.125	30	1	FDEF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(Cl)nc(C#N)c2[nH]1	586939696	RLLIAINRYPACGX-ZETCQYMHSA-N	365.806	1.256	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O	13643324	BOJKULTULYSRAS-BOBVHELOSA-N	350.455	1.963	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](O)[C@H]12	29134562	QFJNAUKGMNMIGV-KEUCXPNZSA-N	366.410	1.375	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H](OC(=O)C(C)C)C(C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]12	2356534561	FKAXTWSRTCKBKT-YCGKMOQESA-N	350.411	1.911	30	1	FDEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@@]43C)[C@H]1CC[C@@H]2C(=O)CO	2356684789	YAHNLJYKDPTSTN-VUVRMEGYSA-N	362.466	1.638	30	1	FDEF	
C=C[C@]1(C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@]2(O)C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)C	2356748669	PJQLULXCJWSZLM-VFYSCCARSA-N	362.422	1.836	30	1	FDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O[C@@H]1O)[C@H]2[C@H]3C(=O)O	2356748785	RKYUIUZNLZITJW-JOGMJNHQSA-N	362.422	1.702	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@]2(C)CO)[C@H]1C/C=C1/C(=O)OC[C@H]1O	43465497	BOJKULTULYSRAS-VDPORBJVSA-N	350.455	1.963	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)C[C@@H](OC(=O)C(C)C)[C@H]12	254045358	IAKJNLGPQQXWAV-ZACQAIPSSA-N	350.411	1.673	30	3	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)C(=O)[C@H]2O[C@@]2(C)C(=O)[C@H]1O	13377103	WOMRTJSIYKFGTI-GQVLZEMHSA-N	360.406	1.673	30	1	FDEF	
C/C(=N\NC1=NCCN1)c1cnn(-c2ccc(C#CC(C)(C)O)cc2)c1C	1857596305	KZKKXHHZANYBRD-ZVHZXABRSA-N	364.453	1.576	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)C[C@H](OC(=O)[C@H](C)CC)[C@](C)(O)[C@@H]21	2356434442	RDUFWRJKBOIRBE-PMOMHWSTSA-N	366.454	1.974	30	1	FDEF	
CCN1C(=O)[C@H](CC(=O)O)S/C1=N\N=C\c1ccc([N+](=O)[O-])cc1	28523485	HLTLMKSHAKIJEK-JFWLKHLWSA-N	350.356	1.723	30	1	FDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@@H](O)C[C@@H]1OC(C)=O	2356668135	FOQFSEZGXPNQCD-DYKIIFRCSA-N	368.426	1.109	30	1	FDEF	
CO[C@@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3[C@@H]1N2CC4	2356873931	YKFYGYTXAKYRRQ-AMROCYBNSA-N	367.430	1.281	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CCO)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]1C(=C)CO	40863915	VKSVJJJVFPRTAL-XFNMEUKGSA-N	364.438	1.775	30	1	FDEF	
CN1CCN(c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)CC1	221910679	LWIHUGPPLJRCMY-DMUMMCEESA-N	367.497	1.130	30	1	FDEF	
C/C(=N\N=C(N)N)c1ccc2c(c1)Cc1cc(/C(C)=N/N=C(N)N)ccc1-2	136969582	VJFYJCMGJWHYIT-JTZQCBLNSA-N	362.441	1.253	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H](O)C(=C)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356474453	SDFKKMBWIQKUOQ-SFFUCWETSA-N	362.422	1.980	30	1	FDEF	
COc1ccc(S(=O)(=O)N(CCC(=O)NO)Cc2ccccc2)cc1	34008752	IRYIECMMELUITK-UHFFFAOYSA-N	364.423	1.782	30	1	FDEF	
COc1ccc(S(=O)(=O)[C@]2(C(=O)NO)CCC3(CCNCC3)C2)cc1	299864726	RZQCWUNWENLXFE-QGZVFWFLSA-N	368.455	1.267	30	1	FDEF	
C=C1CCC2=C(C)C[C@H](OC(=O)/C(=C/CO)CO)[C@@H]3C(=C)C(=O)O[C@H]3[C@@H]12	299878390	IYXPQIDQCLKLRY-BDMBRFRESA-N	360.406	1.593	30	1	FDEF	
COC(=O)[C@H]1[C@@H]2C=C[C@H]3C[C@@H](O)C[C@@H]4CC(=O)C(=C[C@H]3[C@H]2C[C@H]1C)C(=O)O4	2356699757	IFUTUZXBIKZLEG-KEUVBDEDSA-N	374.433	1.816	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@]2(O)C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356760304	WNDGLALNFIIQPH-AXAVNFQKSA-N	362.422	1.911	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)[C@H](C)CC)[C@@H]12)C[C@H](O)[C@@]3(C)O	238757573	AUOBVBZKQVWAIQ-QWHZDQSNSA-N	364.438	1.894	30	1	FDEF	
C[C@H]1C/C=C\[C@@H](O)[C@@H](O)CC[C@H]2O[C@@H]2c2cc(O)cc(O)c2C(=O)O1	169292946	NIYNEOZUYHJSJS-DMBYBGRZSA-N	350.367	1.545	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)C[C@H](O)[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@H]12	2356406359	UJJPGAYXMNTUGQ-LAIHZFQQSA-N	366.410	1.073	30	1	FDEF	
Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1ccc([N+](=O)[O-])s1)[n+]2[O-]	103147700	RWHIQZXMRUUWRQ-UHFFFAOYSA-N	371.334	1.509	30	1	FDEF	
CCN1C(=O)[C@@H](CC(=O)O)S/C1=N\N=C\c1ccccc1[N+](=O)[O-]	28523889	YZIXTTXWLHBRHT-MBJFNUHQSA-N	350.356	1.723	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)C[C@@H](OC(C)=O)[C@H]12	2356582194	XFZPJBLGAHKFAT-KURKYZTESA-N	364.394	1.608	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C=C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(=CC)CO)[C@H]12	2356706971	CZSTYEIDMJXCBS-ISIBIEBGSA-N	360.406	1.998	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H](CC2=O)C(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]21	2356814140	BYDOCEQRHMZXMS-VOCHOUHISA-N	362.378	1.010	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)C[C@@]1(C)[C@H](O)C[C@H](O)C(=C)[C@H]21	34634977	PPSCQOPUAPVDMR-IQAATDGXSA-N	362.422	1.670	30	1	FDEF	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cnc(C#N)nc4)cc3OC[C@@H]12	73163135	KBEPJKXDIDHBSU-HOCLYGCPSA-N	365.349	1.238	30	1	FDEF	
COc1cc(N2C(=O)N(C)[C@](CO)(c3ccccc3)C2=O)ccc1C#N	95576344	VPWAPLDLNVXBCR-LJQANCHMSA-N	351.362	1.853	30	1	FDEF	
C[C@@H]1C[C@H](O)C(=O)C(C)(C)/C=C\[C@@H]2O[C@]23C(=O)O[C@@H]([C@H]2C=COC2)C[C@@H]13	238781647	PFEZKYMMQCABSH-SGTDEMIVSA-N	362.422	1.768	30	1	FDEF	
NC(=O)c1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887674	XYVBHBGMYPAFHN-UHFFFAOYSA-N	363.204	1.593	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	103570317	GBJGUFYHBCULGL-DUMTYHECSA-N	362.422	1.982	30	1	FDEF	biogenic,in-vitro
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(CO)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	2356517026	UAKKWAVFAPTAOA-KMCKIRDCSA-N	364.438	1.904	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@H]12	2356550228	COPDJLTXRIVGKI-SIZVQLJJSA-N	362.422	1.980	30	1	FDEF	
N#Cc1cccc(S(=O)(=O)N[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@H]2O)c1	2356568484	MJHIBQWZVZXTHN-BSDSXHPESA-N	358.419	1.114	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)C(C)=CC)[C@]1(C)[C@H](O)C[C@@H]3O[C@@]3(C)[C@@H]21	2356590249	IGYHYOUVNMWJAC-BQXFTYNCSA-N	362.422	1.911	30	1	FDEF	
CC1(C)[C@H](O)CC[C@]2(C)[C@H](CC=C(CO)[C@H](O)CO)[C@]3(CC[C@@H]12)CO3	2356725057	HRMHMCUCLIJENU-XWIHJEQYSA-N	354.487	1.631	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)[C@H](O)O[C@@H](OCC)[C@@]3(C)C[C@@H]12	238780559	HQQIWZITWOZQBV-HLJONREMSA-N	368.426	1.780	30	1	FDEF	
C[C@]12C[C@H]3O[C@@]34[C@H](CCC3=CC(=O)CC[C@@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	299812967	FJCQSIDXADHVFH-ZICUHAMLSA-N	360.450	1.942	30	1	FDEF	
O=C(O)[C@H]1CNC[C@@H](CCN/N=C/c2cnc(-c3ccccn3)nc2)C1	1857544187	HNPSSUJTGZAFKM-KSYOKECLSA-N	354.414	1.163	30	1	FDEF	
C=C1C[C@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)CC[C@@H]1O	2356609494	CFVDWETUWOVTAN-BBWFWOEESA-N	364.394	1.751	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@@H]3C(=C)C(=O)O[C@@H]3[C@H]1O)O2	2356739581	LEMMNOMGQFFVKL-GINSCSNVSA-N	374.389	1.525	30	1	FDEF	
C=C1[C@H]2[C@H]3OC(=O)C(=C)[C@@H]3[C@H](OC(=O)/C(C)=C/C)C[C@@]2(C)[C@H](O)C[C@H]1O	238741618	PPSCQOPUAPVDMR-HBHNYFRRSA-N	362.422	1.670	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)/C=C\[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	14809082	QUQPZVOBOIBITF-OXTHAFDSSA-N	362.422	1.980	30	1	FDEF	
CC1=CC(=O)C2=C(COC(=O)CC(C)C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	2356683824	FGRWXWJJWSDNFR-BEYRGXLJSA-N	362.422	1.960	30	1	FDEF	
CC=CC=CC(=O)[C@@H](O)[C@H](O)CCCc1cc(OC)cc(O)c1C(=O)O	2356861315	UHQLPRRNUSKTMR-CRAIPNDOSA-N	364.394	1.845	30	1	FDEF	
C[C@](O)(C#Cc1cc2c(cc1F)OCCc1sc(C(N)=O)nc1-2)CO	215739255	BPTKJKMXVZEHSV-KRWDZBQOSA-N	362.382	1.078	30	1	FDEF	
N#Cc1cccc(OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)c1	217085930	HCTVQCJBLUYBBB-IBGZPJMESA-N	365.433	1.472	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)/C(C)=C/C)C3=C(CO)C(=O)O[C@@H]3[C@@H]12	86011582	DWQGFLLRGZHSCV-BMVFIXOLSA-N	362.422	1.816	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@](C)(O)C=C[C@@]3(O)C(=C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	238776104	ZAUUUXKGZYJFFX-YKVHEDJXSA-N	360.406	1.590	30	1	FDEF	
C=C(C(=O)O[C@@H]1/C=C(/C)C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@H]31)O2)[C@@H](C)O	238774410	IIUNTHCAPVZAJW-YKJCPWKQSA-N	374.389	1.525	30	1	FDEF	
C/N=C(\C#N)[C@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21	587743164	WAUAONOZQLNFPD-HWCJBZGMSA-N	354.179	1.997	30	1	FDEF	
O=C(/C=C/C#CC#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO	13604344	UGKFTXPHYMSHBL-VGOFMYFVSA-N	366.398	1.904	30	1	FDEF	
C=C(C)[C@H](O)CC/C(C)=C/CN(CCC[C@@H](C(=O)O)[N+](C)(C)C)C(=N)N	103241333	AKACXVQTFMNJJA-OSGGRZCESA-O	369.530	1.785	30	1	FDEF	
CC(=O)O[C@H]1CC[C@H](C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)CC1	100729485	YYDWYTCZTNVMRA-JQHSSLGASA-N	371.437	1.937	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C([C@@H](C)CCCO)=C(CO)C[C@H]2OC(=O)C(=C)[C@H]12	5085857	IIFHSDMQQLTWKZ-WGHIXYSZSA-N	350.411	1.673	30	1	FDEF	
CC1CCN(Cc2ccc(CNCCN3CCN=C3C(C#N)C#N)o2)CC1	169714642	ZPYZGMUEPAHRKG-UHFFFAOYSA-N	368.485	1.979	30	1	FDEF	
CCCCC#Cc1nc(NCC)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1	103248051	IKMHKZHQEKVSOG-GHVWTTSJSA-N	355.442	1.712	30	1	FDEF	
C/N=C(\NC)N/N=C/c1ccc(OCc2n(C)c3ccccc3[n+]2C)cc1	26835395	HOSKCGJBEADBHX-YDZHTSKRSA-N	365.461	1.711	30	1	FDEF	
C=C[C@]1(C)CCC2=C([C@@H]1O)[C@@H](O)[C@@]1(O)OC[C@@]23CCCC(C)(C)[C@@]31O	2356549529	FKRPVJRJQZWHMU-VDCAWCAVSA-N	350.455	1.651	30	1	FDEF	
C=C[C@]1(CO)C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)COC(C)=O	2356565021	LUQNMMVGPBWPCJ-DOEOUOAPSA-N	364.394	1.320	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	2356625623	SSPTWKWBHXIOBY-YXBKOPBNSA-N	366.410	1.232	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@H](OC(=O)[C@]3(C)CO3)[C@@H]12	2356677147	IYHIINOBWAWATF-LMILNIMJSA-N	360.362	1.377	30	1	FDEF	
CCN(C)C(=O)c1cnc(N2CCOCC2)nc1-c1ccc(C#N)cc1	82158955	GAAGXLHDPNFUMR-UHFFFAOYSA-N	351.410	1.944	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H](C(C)=O)[C@H]3CC(=O)O[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	145798694	WMRHTMJUMYKGEN-CDNIWYPXSA-N	364.394	1.583	30	1	FDEF	
COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)cc(N2CCOCC2)c1	95591898	JQPNVLABZWBWEL-ZDUSSCGKSA-N	367.453	1.950	30	1	FDEF	
CC/N=C(/NS(=O)(=O)c1ccc(N(C)C)cc1)N1C[C@H](CC)C=N1	202426839	YBTPZELTNWNDBF-CYBMUJFWSA-N	351.476	1.734	30	1	FDEF	
CCOc1ccc(C(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1	1772603713	LOWPWRPFYBQVPG-UHFFFAOYSA-N	357.370	1.404	30	1	FDEF	
N#Cc1ccc(C[C@H](C(=O)O)N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1	13815995	SCSKIFRAJVKSKW-OAHLLOKOSA-N	364.313	1.548	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@]1(O)C=C[C@@](C)(O)[C@H]21	2356574409	ZAUUUXKGZYJFFX-SPBSJPQISA-N	360.406	1.590	30	1	FDEF	
CC1=C[C@]23O[C@]2(C[C@H](C)[C@@H]3C)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@@H](O)[C@@H]1O)C2(C)C	2356759921	LDHVXLJFWFBOMR-YCUANXRRSA-N	364.482	1.690	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)CO[C@@H]3O	31168380	ZGXVZQZFVYSUDU-PBFHVCIPSA-N	362.378	1.169	30	1	FDEF	biogenic,in-vitro
C[C@]1(CO)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)c2cc(CO)ccc21	14612341	FVVBNLLQSDWPMI-HXUWFJFHSA-N	368.341	1.618	30	1	FDEF	biogenic
C=CCn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)[C@@H](c1ccccc1)CN2	82209935	FUXKRXFYRVVLLS-CQSZACIVSA-N	352.394	1.559	30	1	FDEF	
C=C1C(=O)C[C@H]2[C@H]1[C@H](OC(=O)C(C)C)C[C@@](C)(O)[C@@H]1CC(=O)[C@](C)(O)[C@H]21	238776297	VBKMYXUMSNQYAM-UPQKDRMRSA-N	364.438	1.427	30	1	FDEF	
Cc1cc(C)[n+](CC(=O)OCCc2ccc(S(N)(=O)=O)cc2)c(C)c1	13804461	TUHCIHSAYAGYKC-UHFFFAOYSA-N	363.459	1.333	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)CC/C=C(/CO)C[C@@H](OC(=O)C(C)C)[C@H]12	14809373	IAKJNLGPQQXWAV-RUWYKXHYSA-N	350.411	1.673	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](C)C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@H]31)O2	2356500654	YZPYOUNOEDUWTM-VJPDCCSNSA-N	362.378	1.215	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]12	2356564280	XUHYKMMJONZMMS-FDQIELQPSA-N	350.411	1.912	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@]1(CO)C[C@H](O)C[C@](C)(C=O)[C@H]1[C@H]3C(=O)O	2356737297	IZNICLBEOIJPEL-HTWSAMNKSA-N	364.438	1.133	30	1	FDEF	
CN(Cc1nc2cc(N)c(N)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929561	VUAGWNWMJBICOL-UHFFFAOYSA-N	356.411	1.420	30	1	FDEF	
NS(=O)(=O)c1ccc(/N=C/[C@H]2C(=O)Nc3ccc(C(=O)O)cc32)cc1	169685134	INARUEPBQUQQMJ-NACCWKTGSA-N	359.363	1.470	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)[C@H](C)CO)=C/C[C@H]12	28572633	QIYOVPDVPYZLAL-UWNVCTHMSA-N	350.411	1.675	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(O3)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12	2356603043	VNWWYHVDLJUYFM-SNOASFMESA-N	362.378	1.215	30	1	FDEF	
CC(C)C(=O)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40617265	ZKJXPQAMMOQZJQ-ZIAGYGMSSA-N	352.456	1.259	30	1	FDEF	
CC(C)C(=O)C1=C(O)[C@@]2(O)[C@H](C[C@H]3C(C)(C)[C@@H](C(C)(C)O)C[C@]32O)C1=O	1642676582	PJKGRBKGJUPKLK-VXBRGRPUSA-N	366.454	1.522	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C3CC[C@@H]4O[C@@]4(C[C@H](OC(=O)C(C)C)[C@H]12)[C@H](O)OC3	2356678895	XFUPYBHPEVBTJS-RJGGYNTPSA-N	364.394	1.249	30	1	FDEF	
CCOC(=O)c1cn(CC)c2ccc(C#CCN3CCNCC3)cc2c1=O	82150566	MYSFBDWLSCNBDP-UHFFFAOYSA-N	367.449	1.455	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@]34O[C@H]3CC/C(=C/[C@@H](OC(=O)C(C)C)[C@H]12)CO[C@@H]4O	238779105	NDRQBQKTNMQKBC-ZNBIVFLYSA-N	364.394	1.249	30	1	FDEF	
COCC(=O)NC[C@H]1N[C@H](CO)[C@@H]1c1ccc(C#CC2CCCCC2)cc1	95871970	XHWYTEDQIOXWRM-KCZVDYSFSA-N	370.493	1.797	30	1	FDEF	
C[C@](CCc1ccc(-c2ccc(C#N)cn2)cc1)(C(=O)NO)S(C)(=O)=O	473214425	QNCDDLNLRPYSKP-SFHVURJKSA-N	373.434	1.862	30	1	FDEF	
C=CCc1cccc2nc([C@@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)[nH]c12	587217971	DOKPTGZQBLLZBF-WCQYABFASA-N	374.397	1.116	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC/C=C(/CO)[C@H](O)C[C@@H]12	169348492	RVKFWBVDFTVESX-ZJWSFZNISA-N	350.411	1.673	30	1	FDEF	
CC[C@@H](C)[C@H](NC(=O)NCc1cn(Cc2ccccc2)nn1)C(=O)NO	1857752592	CZFUAKQBXCVQHF-DOMZBBRYSA-N	360.418	1.046	30	1	FDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)COC)[C@H]1c1cccs1	2356457444	PTBWYUNSTGMGSY-VYDXJSESSA-N	367.471	1.273	30	1	FDEF	
C=C1CC(=O)CC(COC(C)=O)=C[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)C1	2356485284	ZWTOEUGVCUAKAN-SQNIBIBYSA-N	362.378	1.815	30	1	FDEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@H]1OC(=O)C(O)=C[C@@H]12	2356519198	RXZIDRPXKQRKIK-LLZFEEDHSA-N	360.362	1.453	30	1	FDEF	
C=C(CO)C(=O)O[C@@H]1CCC(=C)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@@H](O)C[C@]21C	2356647164	CWQBHIPVFJFGMW-LQOFDJPTSA-N	350.411	1.362	30	1	FDEF	
C[C@@H]1C2=C3[C@@H]4[C@H](OC(=O)N4CC[C@@H]3[C@]3(C=CC4=C3C(=O)CCN4)[C@@H]1C)[C@@H]2O	2356790460	FPMLMLWLMAKFIJ-GNZQASRRSA-N	368.433	1.525	30	1	FDEF	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)OCC#N)cc1	1997901	IRMUFNWOEHJWCP-KRWDZBQOSA-N	374.418	1.657	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C)[C@H](O)CC3=C(CO)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356391920	IKPWGGAKSUAMDL-MDMSPXHWSA-N	360.406	1.592	30	1	FDEF	
C[C@](N)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO	26643766	XIOQDQAMCAXVAV-INIZCTEOSA-N	350.396	1.475	30	1	FDEF	
C[C@@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)c1ccco1	61926627	BUHGBTKEPVWNHG-KRWDZBQOSA-N	373.390	1.261	30	3	FDEF	
N#C[C@H](Cc1ccc(-c2cn[nH]c2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219295154	WPQDGJSTECDUGD-DNMXQMFDSA-N	353.401	1.907	30	1	FDEF	
C[S@](=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N\O	238765225	KUTZNTDCEJWIGA-ZRGSNEMSSA-N	363.233	1.022	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)[C@H](O)O[C@H](OCC)[C@]3(C)C[C@@H]12	85916591	HQQIWZITWOZQBV-XIIYOVSYSA-N	368.426	1.780	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356617496	GWQOKSGICREUKH-OWSLCNJRSA-N	362.422	1.982	30	1	FDEF	
C[C@]12CC[C@](O)(C#Cc3ccc4c(c3)-c3nc(C(N)=O)cn3CCO4)[C@@H]1O2	219453296	AXBSFVMHABHIGE-HSALFYBXSA-N	365.389	1.075	30	1	FDEF	
CN(CC(=O)NOC(=O)c1ccccc1)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O	40737454	CEPGXHKYSQTFIP-KGLIPLIRSA-N	362.382	1.224	30	1	FDEF	
COC1=C(OC)[C@@H]2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3C)CC1=O	38620019	WGAYWVXZSTXSBK-ADYAMRHXSA-N	359.422	1.992	30	1	FDEF	biogenic
C=C1[C@@H]2C[C@H](O)C(C)(C)[C@@]2(O)[C@H](O)C[C@@]23C[C@@](O)(CC[C@@H]12)[C@](C)(O)C3	1857552559	NUDDQEWHXWTVLM-BSMGLBNSSA-N	352.471	1.118	30	1	FDEF	
CC(C)[C@@H](CN1CCC(C#N)CC1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1	1857749233	VNXSZMCTBSJGGS-WOJBJXKFSA-N	370.497	1.783	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@H]12)O3	2356571450	RHVYFOFKEZHFKR-PHGIVBCJSA-N	366.410	1.231	30	1	FDEF	
C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](O)C3=O)[C@H](OC=O)[C@H](O)[C@H]12	2356702423	CLRLJFDKOFWCHB-FSGUSYRLSA-N	374.433	1.347	30	1	FDEF	
CC(C)C[C@H](NC(=O)[C@@H](N)[C@@H](C)O)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1	195499648	JJBDBQWKRVDVRP-VZDDTXQJSA-N	366.311	1.493	30	1	FDEF	
N#Cc1c(NCCCN2CCOCC2)[n+](=O)c2ccc(Cl)cc2n1O	377576680	KUTTXMQWLQJYHU-UHFFFAOYSA-N	364.813	1.452	30	1	FDEF	
Cn1cc(CN2C[C@@H](F)[C@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cn1	2356300450	WSLPAWMIFSRPKP-RHSMWYFYSA-N	354.389	1.907	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)C=C[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@H]12	2356604551	ZFTOTPYSZYPRPQ-NOJZPKSCSA-N	350.411	1.958	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1[C@](C)([C@@H]1CO1)[C@H]2OC(=O)C(C)=CC	2356605744	PKSTXAIOYAGNNT-KLESYBBSSA-N	374.389	1.479	30	1	FDEF	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CN(C)C)cc21	49126184	GFWBYAUCYFKBRF-UHFFFAOYSA-N	369.429	1.267	30	1	FDEF	
COc1cc2cc(C(=O)N[C@@H](CC(C)C)C(=O)NCC#N)[nH]c2cc1OC	82065378	LHAAAALPOCWOIT-AWEZNQCLSA-N	372.425	1.969	30	1	FDEF	
C=C(/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@@]21C)[C@H](O)CO	85992925	VJXXTZUXTRIHAZ-NWMWROJWSA-N	354.487	1.387	30	1	FDEF	in-man
O=C1C=C(c2ccc(O)c3c2C(=O)[C@H]2O[C@H]2[C@H]3O)c2cccc(O)c2C1=O	14611609	MHLLWSGXNQXQFD-ZCNNSNEGSA-N	364.309	1.292	30	1	FDEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CCN3)cc2)cc1	169347422	ZBEHEQLBNJJNRN-ACRUOGEOSA-N	374.444	1.889	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]13COC(=O)[C@@H]1C[C@@H]1O[C@H]1[C@]23O	2356409584	MKBTUVRUXJITOP-VMUOCTEESA-N	374.389	1.746	30	1	FDEF	
COc1cc2c(cc1OC)[C@@]13C[C@@H](OC)C(=O)C=C1CCN3C(=O)C2=O	2356586233	QKDKQEMXPXECKA-VQIMIIECSA-N	357.362	1.242	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@H](OC(=O)C=C(C)C)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C)[C@H]2O	238775555	QQEQKSVDPDNRRR-OCNBNSGNSA-N	360.406	1.734	30	1	FDEF	
Cc1cccc(NC(=O)/C(=N\NC(C)(C)C)[C@@H]2NC(=S)NC2=O)c1C	17214461	QOJBXSBNNISEPK-PFMQXPBUSA-N	361.471	1.359	30	1	FDEF	
C=C1C[C@H](OC(=O)[C@H](C)CO)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	1857621005	PMEAIKAPEVRFCE-IYMMSPQSSA-N	350.411	1.217	30	1	FDEF	
N/N=C1\C(=O)N(C2CCCCCC2)C(=O)[C@@H]1C(=O)NC1CCCCCC1	102932286	FLOBZJGGKNBVQV-OAZPQLMHSA-N	362.474	1.848	30	1	FDEF	
CC1(C)OB([C@H](CCCNC(=N)N)NC(=O)c2ccccc2)OC1(C)C	170115857	FFKXMMYMOADSJO-AWEZNQCLSA-N	360.267	1.680	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)C[C@H](OC(=O)C(C)C)[C@](C)(O)[C@@H]21	2356757253	YGYSBQLMJKUNAW-RVLFAFKLSA-N	352.427	1.584	30	1	FDEF	
C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC/C(=N/O)Cc2cc(O)cc(O)c2C(=O)O1	84605282	AQIHADOWQLMUNV-QRTWFPPUSA-N	365.382	1.478	30	1	FDEF	
COC(=O)[C@@H]1C[C@@]23CC[C@]14Nc1ccccc1[C@]41CCN(C[C@@H]4O[C@@H]42)[C@@H]13	238778869	PKVIZXKEMISSGB-GQPBQRIUSA-N	352.434	1.917	30	1	FDEF	
C=CC[C@@]12CC(=O)[C@H](O)[C@@](OC)([C@H]1O)[C@@H](c1ccc3c(c1)OCO3)[C@@H]2C	238738472	HFRUTFXBVKAWAM-KPPZTHMTSA-N	360.406	1.791	30	1	FDEF	
CCN(CC)CCC/N=C(\C)c1c(O)n(-c2ccccc2)c(=O)[nH]c1=O	169690269	ZOIGACOTNBIISP-XSFVSMFZSA-N	358.442	1.772	30	1	FDEF	
C=C[C@]1(C)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@]2(O)C(=C)C(=O)O[C@H]2[C@H]1C(=C)C	2356390627	BDQUEDAYJRPGSQ-NOVNJIRXSA-N	362.422	1.836	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C(=O)CCC(C)=C[C@@H]2OC(=O)C(CO)=C21	2356443197	DHUGANLKHQBWBY-IQUTYRLHSA-N	364.394	1.139	30	1	FDEF	
C=C1[C@@H]2CC[C@@H]3[C@H](O)[C@@]2(C[C@@]2(O)C(=O)C(C)(C)[C@@H](O)C[C@H]12)C[C@@]3(C)O	238767496	SHJUUEXYJXXUEF-BHMJSRMOSA-N	350.455	1.182	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(C)[C@@H](O)CCC(=COC(C)=O)[C@H]21	2356431835	HHYGYBYYRBPLMZ-RFRLJHHNSA-N	364.394	1.644	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	105988039	WQBVXCQSQYBGGT-OOJCECKRSA-N	362.422	1.982	30	1	FDEF	
CNC(=N)N/N=C/c1ccc(-c2c([N+](=O)[O-])n3ccccc3[n+]2C)cc1	26831637	NNXCMHGMOKUGJQ-RGVLZGJSSA-N	352.378	1.417	30	1	FDEF	
CC(=O)O[C@H]1CC=C(C)C[C@@H](OC(C)=O)[C@H]2[C@H](C)C(=O)O[C@H]2[C@H]2O[C@@]12C	2356642692	QYBNEOWMJINDQW-LOUNMCHGSA-N	366.410	1.925	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238754468	ABJWHYSCCHJFPV-JQSMLTMGSA-N	362.422	1.980	30	1	FDEF	biogenic
CC(C)=CC(=O)O[C@H]1[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]21C	238740224	DLISCHVYLYGCNV-QNYBPBQZSA-N	362.422	1.814	30	1	FDEF	
CC[C@H](C(=O)NCC(=O)N(O)CCCP(=O)(O)O)c1ccccc1	13644071	JADIYOQEKLLKLN-ZDUSSCGKSA-N	358.331	1.082	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@]2(C)CO)[C@H]1C[C@@H](O)C1=CCOC1=O	14812735	KHQNSSJNIXVKMK-NDOCZDNFSA-N	350.455	1.963	30	1	FDEF	
C=C(C(=O)O[C@@H]1CC(C)=C[C@H](O)CC(C)=C[C@@H]2OC(=O)C(=C)[C@H]21)[C@H](C)O	2356571715	ZUWTXBAXVWIFMS-JCECYMMASA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(CO)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356608994	LMMIAIJOVZTZBV-BSDSXHPESA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@@]1(C)[C@@H](O)C[C@@H](OC(C)=O)C(=C)[C@H]21	238779075	DYPXGINTNOGADL-IBAOVYTMSA-N	364.394	1.295	30	1	FDEF	
NCCn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587885375	FXPFHGWUOIITAF-UHFFFAOYSA-N	351.237	1.859	30	1	FDEF	
CC=CC(=O)C[C@@H]1CC(=O)CC[C@H](C)OC(=O)C=C[C@@H](O)[C@@H](C)OC1=O	2356324965	LRAXUQXIMIPJFQ-ZOMKSWQUSA-N	366.410	1.671	30	1	FDEF	
COc1ccc2c3c1O[C@H]1C(=O)/C(=C/N(C)C)C[C@@H]4[C@H](C2)N(C)CC[C@]341	27721130	IGEDSEKZRDPCKN-OXAXKYCISA-N	354.450	1.989	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(CO)=C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356475755	OOXCJIWYDZWSOO-RNKNFESXSA-N	374.389	1.527	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C(C)=CC)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C)[C@H]2O	2356619146	UQFKZAAOUCMTRM-YGCVAJKLSA-N	360.406	1.734	30	1	FDEF	
C=C1[C@@H]2CC[C@H]3[C@H](O)[C@@]2(C[C@H](O)[C@]2(O)[C@H]1CC(=O)C2(C)C)C[C@@]3(C)O	2356742405	RJCSAHDJAYOTDL-HMOIDQJDSA-N	350.455	1.182	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C[C@@](O)(C2=O)[C@H](C)C(=O)[C@H]1O	2356791100	GKEGOVYUUJYBLP-YQOIGSAYSA-N	360.406	1.411	30	1	FDEF	
O=C1CC[C@@H](N2C(=O)c3ccc(C#Cc4ccccc4)cc3C2=O)C(=O)N1	45394234	PZDBMFUJKJPRPT-QGZVFWFLSA-N	358.353	1.488	30	1	FDEF	
C=C1C[C@H](C[C@@](C)(O)[C@H]2COc3ccc4ccc(=O)oc4c3O2)OC1=O	257523900	QOASRYFWAJXZRX-BBEGDGIKSA-N	358.346	1.946	30	1	FDEF	
Cn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1CN	587881473	MRNHPRNUVGYHNZ-UHFFFAOYSA-N	351.237	1.896	30	1	FDEF	
NNc1ncc(N)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881718	YDLQPLYZKODTNY-UHFFFAOYSA-N	364.236	1.967	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@@]1(C)[C@@H]2[C@@](C)(O)C=C[C@H]1O	2356431115	CUXWBBKXGFYYOG-QYZMMVIXSA-N	350.411	1.360	30	1	FDEF	
CCOC(=O)C/C(=N\N=C1/NCCN1c1ccc(C)cc1)C(=O)OCC	103247525	FMNQQFAOZDCDDM-HMMYKYKNSA-N	360.414	1.633	30	1	FDEF	
C=CCc1[nH]c2cc(OC)ccc2c1C[C@@H]1NC(=O)[C@@H]2CCCN2C1=O	29064222	YNBUJERQIATALG-ROUUACIJSA-N	353.422	1.937	30	1	FDEF	
C=C1CC[C@@H](C(C)(C)O[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)C[C@@H]2[C@H]1CC[C@@]2(C)O	238749931	PTPPWUZNMZOURP-GUVVCRDISA-N	370.486	1.354	30	1	FDEF	
COc1ccc2c3c1O[C@@H]1C(=O)/C(=C/N(C)C)C[C@H]4[C@@H](C2)N(C)CC[C@@]314	169365572	IGEDSEKZRDPCKN-UYBRLJGGSA-N	354.450	1.989	30	1	FDEF	
CC[C@]12C[C@](O)(COC)C3=Nc4ccccc4[C@]34CCN(C(=O)[C@@H]3O[C@H]31)[C@@H]42	2356563661	LRYKBTKXTCTREJ-HZOSVIRRSA-N	368.433	1.570	30	1	FDEF	
NC(N)=NC(=O)c1nc(Cl)c(Oc2ccc3ccccc3n2)nc1N	40877575	FYIMIGLDJWDEQJ-UHFFFAOYSA-N	357.761	1.466	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@H](N(C)C)[C@@H](O)[C@@]2(C)[C@@]12CO2	169365496	OUZMXLBDQGEHAL-XTZSBGGHSA-N	351.443	1.123	30	1	FDEF	
COCc1n[nH]c2c1[C@@H](c1cc(OC)c(O)c(OC)c1)[C@@H](C#N)C(=N)O2	169686907	WIPWDOZYCMCCNW-RNCFNFMXSA-N	358.354	1.920	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)CO[C@@H]3O	101380904	ZGXVZQZFVYSUDU-PUIMILAUSA-N	362.378	1.169	30	1	FDEF	
CCCCCCCC[C@H](CC(=O)OC)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@H]1O	2356636670	QEALUJPEMKLTBE-XCESXACESA-N	362.463	1.513	30	1	FDEF	
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@H]12	255222057	JYGXADMDTFJGBT-GVTHINQKSA-N	362.466	1.782	30	1	FDEF	
Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)ON1C(=O)CCC1=O	587650784	DSXVISCAOIAXTJ-UHFFFAOYSA-N	350.352	1.101	30	1	FDEF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	15111205	NOASRRBRAULRFQ-UUEGYVOYSA-N	362.422	1.814	30	1	FDEF	
C=C(CCNC)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](O)(CCNC(=N)NC)[C@@H]2C1	2356365395	LSSDGVDKBRWHLF-RISVGRPXSA-N	366.550	1.594	30	1	FDEF	
CO[C@H]1OC(C(=O)N(C)CCN(C)C)=CC2=C1C(=O)c1ccccc1C2=O	29330236	XUOCMKCNTYOCLL-FQEVSTJZSA-N	370.405	1.269	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@H](O)C=C[C@H](C)C[C@H]2OC(=O)C(=C)[C@H]12	2356450847	KVLMLWOPQQHTJN-IVUJYIAHSA-N	350.411	1.670	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(C)=O)C[C@H](OC(C)=O)[C@@H]12	2356648332	WXJRUJMVUYACEN-RCCFBDPRSA-N	364.394	1.608	30	1	FDEF	
CCOC(=O)c1noc(C)c1/C(C)=N/NS(=O)(=O)c1ccccc1	45372289	MVTXUJNRRPINJH-MHWRWJLKSA-N	351.384	1.862	30	1	FDEF	
CC#CCn1c(N2CCC[C@@H](N)C2)nc2c(Br)c[nH]c2c1=O	95602599	YFVCUDXKIKHDGS-SNVBAGLBSA-N	364.247	1.438	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C=C(C)C)CC(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@]12O	238740604	YMFJMBLNVJHUFO-BOXKMGEESA-N	374.389	1.154	30	1	FDEF	
N#Cc1nc(-c2cccnc2)cc(N2CCC(N3CCOCC3)CC2)n1	1857600604	UOCPDUXLZFSKIY-UHFFFAOYSA-N	350.426	1.711	30	1	FDEF	
S=C(NCc1ccco1)N/N=C\C=N/NC(=S)NCc1ccco1	101991006	RNYPJBDPXTUYQQ-OYUQAUEZSA-N	364.456	1.473	30	1	FDEF	
CCCCCCCCCCNCC(O)(P(=O)(O)O)P(=O)(O)O	103224920	CYBMRIACGCAALQ-UHFFFAOYSA-N	361.312	1.718	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)C[C@H](OC(=O)/C(C)=C\C)[C@H]12	238772186	NTVXUOCTXZYKAY-WNATUMEHSA-N	362.422	1.984	30	1	FDEF	
C=CC(C)(C)[C@@]12Nc3ccccc3[C@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	5159355	YAQYEBABECUWBT-AFMUBRCDSA-N	367.449	1.814	30	1	FDEF	
C/C(=C\c1ncco1)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O	27521108	LMGCGVWDEYYYQV-ALDWRELFSA-N	367.442	1.379	30	1	FDEF	
CCCC=CC=CC(O)=C1C(=O)N[C@H](C[C@@](O)(C(=O)O)C(C)C)C1=O	2356626821	KFPNOBOIRHFOMC-XIKOKIGWSA-N	351.399	1.640	30	1	FDEF	
C=C(CO)C(=O)O[C@@H]1CCC(=C)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@@H](O)C[C@@]21C	2356647162	CWQBHIPVFJFGMW-BGIXRKOTSA-N	350.411	1.362	30	1	FDEF	
CC(C)S(=O)(=O)N1CCC[C@@H]1C(=O)N[C@@H](C=O)Cc1ccccc1	36287389	VMYAFUQSYZCIBA-HZPDHXFCSA-N	352.456	1.115	30	1	FDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](O)[C@@H]1C(=O)OC[C@H]1O	40936573	NLYQWYLWLQBMPF-ZKKYUWNRSA-N	368.470	1.013	30	1	FDEF	
C#CCN(C)CC[C@@H]1CC[C@@H](O)[C@H](C(=O)NCc2ccc(OC)cc2)O1	2356321231	YSHLGKIUBQVDSD-IPMKNSEASA-N	360.454	1.175	30	1	FDEF	
C=C1C[C@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@H]2C=C(C)CC[C@@H]1O	2356609496	CFVDWETUWOVTAN-ULQDDVLXSA-N	364.394	1.751	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@@H](C)CCCO)[C@@H](O)[C@@H]12	238731994	SLCSQFRHNQJIOD-WGHIXYSZSA-N	352.427	1.753	30	1	FDEF	
C=CCNC(=S)N1C[C@@H]([C@@H](C)OC(=O)COCc2ccccc2)C1=O	95594628	GHQZDCMLRSFSOA-HIFRSBDPSA-N	362.451	1.654	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]2[C@@H](/C=C(/C)[C@@H]3C[C@@H]13)OC(=O)[C@@H]2C	525914839	UTGJUGKMVUPHSS-CEWDIWMGSA-N	362.422	1.529	30	1	FDEF	biogenic
CCCc1c(O)ccc2c1O[C@]1(C=C3C(=CC1=O)[C@H](O)CN3C)CC2=O	587479978	VSTBNDDGMPJMFQ-YLJYHZDGSA-N	355.390	1.748	30	1	FDEF	
CC(=O)N1CCC(Nc2ncc(C(=O)NO)cn2)(c2ccccc2)CC1	1772616320	OEZVATBVQFFKOU-UHFFFAOYSA-N	355.398	1.545	30	1	FDEF	
CC(=O)/C(=N\Nc1ccccc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1	1857582050	AJPBXAOWMZHGEB-HMMYKYKNSA-N	360.395	1.330	30	1	FDEF	
O=C(NCC#CCN1C[C@@H]2C[C@H]2C1)C(O)(c1ccccc1)c1ccccc1	101027567	MFYWTFAQMMIPBT-OALUTQOASA-N	360.457	1.994	30	1	FDEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@]3(O)C(=O)CO)C[C@@H](O)C[C@@H]1O	28756685	ZECRGLYRELFXSW-JXMUZLKPSA-N	362.466	1.804	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@@H]2CC(=O)C(=C)[C@H]21	2356560488	ZZRXABMDCRXLOC-VSQHPQEDSA-N	358.390	1.800	30	1	FDEF	
C=C1[C@H](O)CCC(CO)=C[C@H](O)[C@]2(C)CC[C@H](C(C)(C)O)[C@@H]2C[C@H]1O	2356628754	COVRWLXLMRYMHF-QMWWYVJASA-N	354.487	1.531	30	1	FDEF	
CC(C)N/C(O)=N/S(=O)(=O)c1ccc(OCCN2CCCC2)cc1	84619983	SKZXYXDUKFAKKL-UHFFFAOYSA-N	355.460	1.762	30	1	FDEF	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O	140141753	NEQZWEXWOFPKOT-PFQSJGKSSA-N	362.378	1.600	30	1	FDEF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@H]2C=CC(=O)[C@@]12C	254093126	NOASRRBRAULRFQ-LZCGPDKYSA-N	362.422	1.814	30	1	FDEF	
N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)nn1	201404708	WEAYOCOHYLCUOF-UHFFFAOYSA-N	362.397	1.404	30	1	FDEF	
N[C@H](Cc1ccc(OC(=O)NOC(=O)Oc2ccccc2)cc1)C(=O)O	1857580210	FNIWZSDNNBYCGV-CQSZACIVSA-N	360.322	1.860	30	1	FDEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@]2(C)OC(=CC2=O)C(=C)[C@H]1O	2356432543	DTBCAXUURQBSJO-MFDZDQDISA-N	360.362	1.135	30	1	FDEF	
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@]2(C)O)[C@H]2C[C@@H]2C1=O	100913702	AOIMJPBSLSNZMU-GXAAJVFHSA-N	355.394	1.960	30	1	FDEF	
COC(=O)N(C[C@@H]1CCOC1)/C(=N/[N+](=O)[O-])N(C)Cc1ccccc1	103291772	AOKFQKIAOSZQIJ-AQTLKONXSA-N	350.375	1.771	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@H]3[C@H](C[C@H]12)[C@@](O)(CO)C[C@H]3OC(=O)C(C)C	2356582988	DRKXWPAQDMUJGO-OJOYRBBKSA-N	350.411	1.362	30	1	FDEF	
C=C1C(=O)O[C@H]2C=C(COC(C)=O)CC[C@@H](O)C(=C)C[C@H](OC(C)=O)[C@H]12	2356679377	ROXZZMKLPPTMBG-OWSLCNJRSA-N	364.394	1.606	30	1	FDEF	
C=C1[C@H]2C[C@@H]3OC(=O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]1O)[C@H]3[C@]54CO	2356768634	PONGDSBWCAFNBO-HXOLTBNZSA-N	362.422	1.195	30	1	FDEF	
COC(=O)c1cc(O)cc2oc3c(c(=O)c12)C(=O)C(CO)=C(C[C@@H](C)O)C3	2356798197	OYXPCPJZWBAUOI-MRVPVSSYSA-N	374.345	1.084	30	1	FDEF	
COC(=O)[C@@H]1C[C@@]23CC[C@]14Nc1ccccc1[C@@]41CCN(C[C@@H]4O[C@@H]42)[C@@H]31	238770587	PKVIZXKEMISSGB-BVHKKDIXSA-N	352.434	1.917	30	1	FDEF	
CC(=O)O[C@H]1C[C@@H]2[C@H](/C=C(\C)[C@H](OC(C)=O)C[C@H]3O[C@@]13C)OC(=O)[C@@H]2C	238739157	IKMSENMNMRIMLF-OFYPIKOTSA-N	366.410	1.925	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)CC(C)C)C[C@@H](O)[C@@]3(C)[C@H](O)[C@H]12	238762851	PAYXKRFMXCYEDS-CKAPEVSJSA-N	366.454	1.830	30	1	FDEF	
C=C1CC[C@H](C(C)C)[C@H]2[C@@H]3O[C@@H]([C@H](O)[C@](C)(O)[C@@H](O)CC[C@@]3(C)O)[C@@H]12	238750413	ZBHQGPTZWGGKBC-ORCUBVIXSA-N	354.487	1.626	30	1	FDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	257532015	RKDWVYHBXWADKI-QRNOBYRHSA-N	364.438	1.902	30	1	FDEF	endogenous,in-man
O=C1Nc2ccccc2C1=NNC1=NC(=O)/C(=C2/C(=O)Nc3ccccc32)C1	1772650379	DYWPGPLIHAMING-FOWTUZBSSA-N	371.356	1.667	30	1	FDEF	
C=C(CCCO)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](O)(CCNC(=N)NC)[C@H]2C1	2356350453	CLNFVVYFMAURGO-NLPMXTIOSA-N	367.534	1.757	30	1	FDEF	
C=CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccco2)C[C@@H](CO)O1	61928207	NZYFWGJKWRASQS-LSDHHAIUSA-N	370.413	1.409	30	3	FDEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@@H]1O	2356616701	CXNKYZHRJXCWCT-ZKXLYKBJSA-N	370.409	1.061	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1[C@@H](O)[C@H](O)[C@@H](COC(=O)CC(C)C)[C@H]21	137399751	VFOXAICFABOORI-BFBSSUAZSA-N	364.438	1.608	30	1	FDEF	
COc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1OC	82065324	KDOFMSDPDVRXGC-ZDUSSCGKSA-N	369.443	1.037	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)/C=C/[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	17126451	QUQPZVOBOIBITF-FUFIURPESA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)C[C@H](O)[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356406360	UJJPGAYXMNTUGQ-MZZPOWALSA-N	366.410	1.073	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)CC(C)C)[C@@]3(CO)C[C@H]12	2356646729	NEXYYLNXGUSIGP-VLGRQSHASA-N	366.454	1.832	30	1	FDEF	
CCC=CC=CC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(Cc1ccccc1)[C@@H]2O	2356711700	QLKGRMRPKQNCRR-CEWLAPEOSA-N	369.417	1.543	30	1	FDEF	
O=CCN1C(=O)[C@H](NC(=O)OCc2ccccc2)N=Cc2ccccc21	73137970	KZJIHWCCXWOOFE-KRWDZBQOSA-N	351.362	1.904	30	1	FDEF	
O=C1CC[C@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@@H]1O[C@@H]1C3=O	14417571	UBVHBTLDPUYTDO-MDNKFWRPSA-N	350.326	1.990	30	1	FDEF	biogenic
N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3[C@@H](C#N)C[C@H]4C[C@H]43)C2)cc1Cl	40862316	DVEIKFQBMOORMY-BQHCWPDZSA-N	355.829	1.867	30	1	FDEF	
O=C(CNS(=O)(=O)c1ccc(OCc2cc(F)cc(F)c2)cc1)NO	96284915	WVHOOIOSMOLBGZ-UHFFFAOYSA-N	372.349	1.328	30	1	FDEF	
COC1=C/C(=C/NNC2=NC(=O)[C@@H](Cc3ccccc3)S2)C=CC1=O	13124897	ZUCQPGPVQARAOB-SICOMBFOSA-N	355.419	1.874	30	3	FDEF	
O=C(NCCS(=O)(=O)O)[C@@H](CS)Cc1cccc2ccccc12	13449863	OUBJJDFMWUDWTB-CQSZACIVSA-N	353.465	1.932	30	1	FDEF	
C#CCn1c(=O)c2c(nc(/C=C/c3cccc(OC)c3)n2C)n(C)c1=O	13804948	VLFWFDXPDOEDFZ-MDZDMXLPSA-N	350.378	1.246	30	1	FDEF	
C[C@@]1(C=O)[C@H]2C(=O)C[C@H]3C[C@H]4C[C@]3(CC[C@@]4(O)CO)[C@]2(C)CC[C@H]1O	2356323642	CMHJPHNAYVYXQM-LDRXJYCTSA-N	350.455	1.471	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)CC[C@@](C)(C[C@H](OC(=O)C(C)C)[C@@H]12)O3	2356625620	SSPTWKWBHXIOBY-BHCCHWJASA-N	366.410	1.232	30	1	FDEF	
N#Cc1ccc(C(=O)N2CCN3C(=O)N(Cc4ccccc4)C(=O)[C@H]3C2)cc1	5434082	KPWFKOGEXWWCGH-GOSISDBHSA-N	374.400	1.847	30	1	FDEF	biogenic
CCOC1=CC(=O)/C(=C/NNc2cc(N3CCOCC3)nc(C)n2)C=C1	13130152	KZGRZHYXVIOMPI-WYMLVPIESA-N	357.414	1.481	30	3	FDEF	
CC(=O)N[C@H](C)Cc1ccc(C#Cc2ccnc(N3CCOCC3)n2)cc1	113410701	ANWPEOSDBWJOKM-MRXNPFEDSA-N	364.449	1.780	30	1	FDEF	
C=C1[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC(=O)[C@H]12	2356624587	ZDPNAQGHTKJFQX-KHHDSSOXSA-N	358.390	1.654	30	1	FDEF	
N#Cc1c(N2C[C@H]3C[C@@]3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12	1911582358	AHMARTYRLOICQF-NSPYISDASA-N	353.401	1.343	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC(=O)[C@@]3(C)O)[C@](C)(O)C[C@@H](OCC(C)C)[C@@H]12	238779543	CKBHRSCVTFEJNI-IWIDZPASSA-N	352.427	1.236	30	1	FDEF	
NS(=O)(=O)c1ccc(N/N=C2/Sc3nc4ccccc4n3C2=O)cc1	169715191	FVXNELOCJCSSNM-CPNJWEJPSA-N	373.419	1.855	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)CN[C@@H]1C[C@@H]2CN(C(=O)N3CCCC3)C[C@@H]2C1	101349610	OHGKXRILHNJUHW-YVSFHVDLSA-N	359.474	1.017	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@@]3(CO3)[C@@]2(C)[C@@H]2OC(C)=N[C@@]21O	28095004	VPAFCFZXLOFBST-XJBBOAPUSA-N	363.410	1.338	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CO)[C@H](O)[C@@H](O)C[C@@]2(C)[C@@H]1CCC1=CC(=O)OC1	238758319	QCWTZTATBZVMCV-JSQCUCEHSA-N	350.455	1.963	30	1	FDEF	
Cc1ccc(-c2cc(CC[C@](C)(C(=O)NO)S(C)(=O)=O)on2)cc1	95555095	OMCCRZYPUNCTEJ-MRXNPFEDSA-N	352.412	1.891	30	1	FDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	257532014	RKDWVYHBXWADKI-MHCKLERXSA-N	364.438	1.902	30	1	FDEF	endogenous,in-man
CO[P@@](C)(=O)NCCNc1nonc1C(=NO)Nc1ccc(F)cc1	1857579698	VLXLCUGXRJWJFB-RUZDIDTESA-N	372.297	1.927	30	1	FDEF	
C=C1[C@@H]2CC[C@H]3C(C)=C[C@]2(C[C@@H](O)[C@@]2(O)[C@H]1[C@@H](OC)[C@H](O)C2(C)C)[C@@H]3O	1857618991	CTYPBFAFDHDDSR-BWDPDWPVSA-N	364.482	1.404	30	1	FDEF	
CC(=O)[C@@]1(O)C=C(NC(=O)C=CC=CC=CC2CCCCC2)C(=O)C[C@H]1O	2356419031	FCCLSTZNVTWQAD-CTNGQTDRSA-N	373.449	1.889	30	1	FDEF	
C=C[C@]1(CO)C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)COC(C)=O	2356565022	LUQNMMVGPBWPCJ-YTGMWSOZSA-N	364.394	1.320	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)O3	2356571451	RHVYFOFKEZHFKR-RJGGYNTPSA-N	366.410	1.231	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CO)C[C@]1(C)CCC[C@H](C(=O)O)[C@H]21	2356717995	ZYPQLDIAHGXUMC-UAPIQMEBSA-N	366.410	1.535	30	1	FDEF	
N#CCC(=O)N1CC=C(c2cccc3nc(=NC(=O)C4CC4)[nH]n23)CC1	1911581835	IOEFLIHBEXZAFY-UHFFFAOYSA-N	350.382	1.029	30	1	FDEF	
CCC#CCOC(=O)CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82084935	KIDZKTCHWQBULV-UHFFFAOYSA-N	356.334	1.757	30	1	FDEF	
CC[C@@]12C[C@](O)(COC)C3=Nc4ccccc4[C@@]34CCN(C(=O)[C@@H]3O[C@@H]31)[C@@H]24	238769043	LRYKBTKXTCTREJ-GRBCJTKESA-N	368.433	1.570	30	1	FDEF	
CC(=O)C1=CC[C@H]2C3=CCC4=C[C@H](O)[C@@H](O)[C@H](O)[C@]4(C)[C@H]3CC(=O)[C@]12C	95918951	DLJITFFQRIHLKS-CZFMHFDVSA-N	358.434	1.476	30	1	FDEF	
C=C1C[C@@H](OC(=O)C2=C[C@H](O)OC2)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@H]2C[C@@H]12	525914832	LLSFCQJEAXYIHK-JMUWLIMMSA-N	358.390	1.813	30	1	FDEF	biogenic
C/N=C(\C#N)[C@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21	587742926	VAHIEIILWKOKGU-JBAKLVJLSA-N	354.179	1.997	30	1	FDEF	
CC[C@@H](C(=O)NCC(=O)N(O)CCCP(=O)(O)O)c1ccccc1	13644068	JADIYOQEKLLKLN-CYBMUJFWSA-N	358.331	1.082	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12COC(=O)[C@](C)(C[C@H](O)C1)[C@@H]2[C@H]3C(=O)O	100784213	MEKWLWHELUEYHS-AKUKFJLPSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@H]3NC(=O)c1ccncc1	28108780	KWVNSLKXALBHMT-GFCCVEGCSA-N	363.377	1.122	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CCO)CC(=C)[C@@H]1CC(=O)[C@H](C)[C@H]12	2356463551	DLQODZPFIGJMPC-LFVWGHTQSA-N	360.406	1.736	30	1	FDEF	
CCOC(=O)C(=C1NCCN1)c1c(Cl)c(F)c(C#N)c(F)c1C#N	45339005	UVQKIFCDVOEBDH-UHFFFAOYSA-N	352.728	1.786	30	1	FDEF	
CS(=O)(=O)N1[C@H](CO)[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1C#N	95896055	JNKLWSMLSPYQEQ-OTWHNJEPSA-N	358.463	1.840	30	1	FDEF	
COC1=CC(=O)C(c2cc(=O)c3c(O)cc(OC)cc3o2)=C(OC)C1=O	59762297	QAIQCPTUJVELPX-UHFFFAOYSA-N	358.302	1.547	30	1	FDEF	biogenic
CO[C@]1(C)[C@@H](O)C(O)=C(C)C(=O)[C@@H]1Oc1c(C)c(O)cc(C)c1C(=O)O	2356343278	OFAIPEZAGBTTCZ-XYJFISCASA-N	366.366	1.635	30	1	FDEF	
C[C@@H]1S/C(=C2/C=CC=CC2=O)N[C@H]1[C@@H]1SC[C@](C)(C(=O)O)N1C	100305524	POSGHHRHGGIMCK-FYFDQXRHSA-N	352.481	1.835	30	1	FDEF	in-vitro
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@]1(C)[C@@H](O)CCC(=C)[C@H]21	2356501588	GSFTYBWBSKQRGH-KOVNWGBHSA-N	362.422	1.672	30	1	FDEF	
C=CCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cccs3)[C@H]2SC1	2356791371	GPJCMLCBYNJXOQ-QMTHXVAHSA-N	350.421	1.676	30	1	FDEF	
CCOC(=O)[C@H]1C[C@@]23C(=O)C=C(C)[C@@]1(O)[C@]2(C)Oc1cccc(O)c1C3=O	2356822133	FSQFJUBWBMNWOS-KBNXFDMWSA-N	372.373	1.556	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)[C@@H](OC(C)=O)CC[C@](O)(COC(C)=O)[C@H]21	138547898	VUVRYVOGGAELIO-NPWKVKMJSA-N	366.410	1.520	30	1	FDEF	
N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc4[nH]ncc34)c2c1	96282688	KDFUHGSKLVUMTH-UHFFFAOYSA-N	354.329	1.927	30	1	FDEF	
COC1=CC(=O)C([C@H]2COc3c(ccc(OC)c3OC)C2)=C(OC)C1=O	238789394	GALYSBILMJXKLE-LLVKDONJSA-N	360.362	1.838	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)[C@H](C)CC)[C@H]1[C@@H]2O	238742184	RGTKSOPHLWXQCO-SIDYNBEESA-N	362.422	1.814	30	1	FDEF	
O=C(O)C1=CC(=O)[C@]2(CO1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587617068	OQVNECLEHQMFDU-KXBFYZLASA-N	368.297	1.660	30	1	FDEF	
C[C@]12COS(=O)(=O)CC1=C(c1ccc(Br)cc1)C(=O)O2	169343900	XQXTXCKKHQMKQA-ZDUSSCGKSA-N	359.197	1.878	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)[C@H]1O[C@@]1(C)CCC=C(C)[C@H]2OC(=O)C(C)C	2356534557	FKAXTWSRTCKBKT-LTZMVTSRSA-N	350.411	1.911	30	1	FDEF	
C=C1[C@H](OC(C)=O)[C@@]2(C(=O)N1OC)[C@H](C=CC)[C@@H]1C=C(OC(C)=O)[C@@H]2O1	2356710198	SFPQBIKASSTKBL-NWCAJXEZSA-N	363.366	1.242	30	1	FDEF	
CC(C)(O)[C@@H]1CC[C@]23CC4=C(C[C@@H]2[C@](O)(CO)CC[C@H]13)C(=O)C=CC4=O	2356874292	YUPNZPIXVOVXID-HMRHVSHDSA-N	360.450	1.702	30	1	FDEF	
N#C[C@H](Cc1ccc(N2CCOCC2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219318272	ZYYSFTGHYITWSH-RCJHGTSTSA-N	372.444	1.354	30	1	FDEF	
CCC/C=C\C=C/C(O)=C1\C(=O)[C@H](C[C@@](O)(C(=O)O)C(C)C)N(C)C1=O	238781171	FQSWTHMMNDRFAI-QPDIXGNDSA-N	365.426	1.983	30	1	FDEF	
N#C/N=C(/NCCCCNc1nc(N)n[nH]1)NCCSc1ccccc1	169327586	BTLGXJUDLJOGSO-UHFFFAOYSA-N	373.490	1.388	30	1	FDEF	
CC[C@H]1C(=O)OC[C@H]1Cc1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cn1C	169339256	WQMVVLLXCKDODH-RHSMWYFYSA-N	372.401	1.845	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@H](O)C=C[C@H](C)C[C@@H]2OC(=O)C(=C)[C@@H]21	2356450848	KVLMLWOPQQHTJN-LARDLVPWSA-N	350.411	1.670	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@]3(O)O[C@@H](C)O[C@H]3[C@]2(C)[C@]12CO2	28100594	WRFNZQVIXFWODS-MQJSTHQHSA-N	366.410	1.282	30	1	FDEF	
N#C[C@@H](NC(=O)[C@@H](O)CS(=O)(=O)Cc1ccccc1)c1cccs1	34282243	FYWNGHYIQMXOOI-KGLIPLIRSA-N	364.448	1.405	30	1	FDEF	
COC(=O)/C=C1/C(=O)NC(=S)N1/N=C/c1c[nH]nc1-c1ccc(C)cc1	72177791	YQDOHXBOUYCNLE-HKCWPJCJSA-N	369.406	1.493	30	1	FDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@H](O)[C@@H]3O	85932753	GDUDOACZUAVXMK-GIBNJYBESA-N	350.455	1.953	30	1	FDEF	in-man
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2/C(=N/OC)CC[C@]3(O)[C@H]1C5	146162414	HFDZDYNBYLFBHD-GMDSTHNESA-N	356.422	1.735	30	1	FDEF	
C[C@@]1([C@@H]2CC[C@@H]3C[C@@]2(C=O)C[C@]3(O)CO)CCC[C@@](C)(C(=O)O)[C@H]1C=O	238767185	WUQGYBKYEFNLES-ZKJHRSCYSA-N	366.454	1.811	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	238781714	RKDWVYHBXWADKI-TVOMTTNMSA-N	364.438	1.902	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C/C)[C@@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)[C@H](O)C[C@@H]1O	299818042	SDFKKMBWIQKUOQ-ZKIXZIJFSA-N	362.422	1.980	30	1	FDEF	
N#Cc1cccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c12	586941607	LHTDEKUBRYCRGG-UHFFFAOYSA-N	370.390	1.684	30	1	FDEF	
COC1=C[C@@H](C(=O)NCCNC(C)=O)[C@]2(C)Cc3ccccc3[C@@H]2CC1=O	169313561	VODMCNXFEHACFM-XGHQBKJUSA-N	370.449	1.704	30	1	FDEF	
N#C/N=C(\NCCNc1ccnc(N)n1)NCCSc1ccccc1	169327579	MPRLYBPYXQODHA-UHFFFAOYSA-N	356.459	1.279	30	1	FDEF	
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3cccc(OC)c3OC)[C@]12C#N	100881660	ILNQKEXJJYZMNG-JQHSSLGASA-N	370.409	1.919	30	1	FDEF	
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CC1	27075183	OCDVFODZPZVZMF-UHFFFAOYSA-N	366.370	1.934	30	1	FDEF	
CC(=O)N1CCCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1	149277722	QXKWPMARGVJDLS-UHFFFAOYSA-N	350.426	1.221	30	1	FDEF	
C=CCn1c2nc(-c3cc(OC)nn3C)nc-2c2n(c1=O)C[C@H](CC)N2	169724897	ANARBNFHRFJIQR-JTQLQIEISA-N	355.402	1.344	30	1	FDEF	
CC1=C(N2C[C@@H]2C)C(=O)c2c(COC(=N)O)c3n(c2C1=O)C[C@@H]1[C@@H]3[N@@]1C	1857578881	RRWDDSRORXYTAY-DYCFISFYSA-N	356.382	1.223	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3	104558798	BMVJFNLJSZHNNS-WYBQIKTISA-N	374.389	1.527	30	1	FDEF	
C[C@]1(C(=O)O)CCC[C@](C)([C@@H]2CC[C@H]3C[C@@]2(C=O)C[C@@]3(O)CO)[C@H]1C=O	2356453392	WUQGYBKYEFNLES-INLFQGQISA-N	366.454	1.811	30	1	FDEF	
C=C1[C@H]2C[C@@]3(C(=O)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](O)OC[C@@]54[C@@H]3[C@@H]3O[C@H]32)[C@@H]1O	2356529242	ZDFHFNJMFWEISA-TXVIMBRISA-N	362.422	1.004	30	1	FDEF	
CC(C)(C)/N=C\Nc1nc2c([nH]1)c(=O)n(CC1CC1)c(=O)n2CC1CC1	27551051	VFLWQEHCDWIAKR-UHFFFAOYSA-N	358.446	1.945	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C(=CC)CO)[C@H]12	2356688062	KIURVBZLCHKNCM-QNSWNETESA-N	360.406	1.736	30	1	FDEF	
N#Cc1cccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c12	169312177	HWHCDLSGDGKOSD-LBPRGKRZSA-N	369.331	1.596	30	1	FDEF	
C[C@@](O)(C#Cc1cc(-n2ccc3c[nH]c(=N)nc32)ccn1)c1cnccn1	1857605948	ZDPHMFFXFQQPTR-LJQANCHMSA-N	357.377	1.277	30	1	FDEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)OCc2ccccc2)cc1	28647437	SDEDFYBPNWGZBF-UHFFFAOYSA-N	366.395	1.323	30	1	FDEF	
C=C[C@]1(C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@]2(O)C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C	2356748670	PJQLULXCJWSZLM-VMGHMQSFSA-N	362.422	1.836	30	1	FDEF	
C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21	238776736	TXOMRNMZLZXJQP-JHCBRJMXSA-N	374.389	1.744	30	1	FDEF	
COCN1C(C)=[N+](Cc2cnccn2)[C@H]2C(=O)c3ccccc3C(=O)[C@@H]21	1857536798	QFTOYAKJSNJEGL-IAGOWNOFSA-N	351.386	1.143	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H](OC(=O)C(C)C)C(C)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@@H]12	2356534564	FKAXTWSRTCKBKT-ZZXBLFKASA-N	350.411	1.911	30	1	FDEF	
O=C(/C=C/c1ccc(CN(CCO)CCc2ccc3c(c2)OCO3)o1)NO	96915078	MLSJFSIKDDLDRP-GQCTYLIASA-N	374.393	1.564	30	1	FDEF	
O=C(N[C@@H](C(=O)NO)c1ccc(-n2cccn2)cc1)c1cccc(F)c1	299822406	OQNJTJVDXVRAAX-MRXNPFEDSA-N	354.341	1.988	30	1	FDEF	
C[C@@H]1C(O)=C2C(=O)N[C@@H](Cc3ccc(cc3)OC[C@@H]3O[C@H]3CC[C@@H]1O)C2=O	2356419521	VTJGYKOVEXOBKN-QZXGQWDYSA-N	373.405	1.046	30	1	FDEF	
CS(=O)(=O)OCCCN(CCCOS(C)(=O)=O)c1ccccc1	3643091	OFDPDQPXERZBHW-UHFFFAOYSA-N	365.473	1.226	30	1	FDEF	
COc1ccc(Cl)cc1/N=C(\O)[C@@H](CCS(C)(=O)=O)NC(C)=O	4917258	MFRBYXPUOFWGNV-LLVKDONJSA-N	362.835	1.876	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356613608	RRILSSWTIAVLMG-MXWVVTAJSA-N	364.394	1.090	30	1	FDEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H]1O[C@H](O)[C@@]23CCCC(C)(C)[C@H]3[C@@H]1O	2356835901	KVIJSXHLGVTYGT-KLBVCGFUSA-N	362.422	1.807	30	1	FDEF	
C/C(=N\N)[C@H]1C(=O)N=c2ccc(Br)cc2=C1c1ccccc1	36378050	HDZVZISOMMWSHD-SBUZPKSBSA-N	356.223	1.759	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@H]12	238762614	IJGHTANSNPLNNN-FJNIYMLKSA-N	374.389	1.765	30	1	FDEF	
COc1ccc(S(=O)(=O)Cc2nc3nc(C#N)c(C#N)nc3[nH]2)cc1	586920272	GTXINAVWCUXWDL-UHFFFAOYSA-N	354.351	1.079	30	1	FDEF	
Cc1cc(C#Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)ccc1[N+](=O)[O-]	587262105	MYYVUAMYHIBOBQ-UHFFFAOYSA-N	356.363	1.827	30	1	FDEF	
CN1[C@H](C(=O)N[C@H](C=O)Cc2ccccc2)Cc2ccccc2S1(=O)=O	13864468	NQWFPYCTRMXMJO-IRXDYDNUSA-N	372.446	1.158	30	1	FDEF	
COCCn1ccc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cc1=O	169706202	WUGUTMXRPUKOOD-MRXNPFEDSA-N	352.434	1.962	30	1	FDEF	
O=C1C(Cl)=CC2(C=C1Cl)CCNC1=C2C(=O)c2nc[nH]c2C1=O	1647579	UYMCQKPJTNXNMG-UHFFFAOYSA-N	350.161	1.851	30	1	FDEF	
C=CC[C@]12COC(=O)C(=C)[C@@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@H](OC(=O)C(=C)CO)C2	2356328612	CNTHOWFUXWXZPO-YFSSQWDJSA-N	374.389	1.240	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)[C@H](C)[C@H](O)[C@H](OC(=O)C(C)C)[C@H]12	2356430776	QHXDGTODDBENAN-OHJRUCSHSA-N	364.394	1.295	30	1	FDEF	
Cc1c2c(nn1C)[C@H]([C@@H](C=O)c1ccnc3ccccc13)N[C@H](C(=O)O)C2	962702565	BFFUJOORYVTJMY-SZMVWBNQSA-N	364.405	1.899	30	1	FDEF	
CS(=O)(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1	1857647339	ABRUQXFOZKITIL-HZPDHXFCSA-N	368.363	1.530	30	1	FDEF	
O=C1C(O)=CC2(Oc3cccc4cccc(c34)O2)[C@@]23O[C@@]12[C@@H](O)C=C[C@H]3O	3916976	MKAGPBQQZBUZKM-IDENBPMYSA-N	366.325	1.131	30	1	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@]2(OC)C=C[C@@]3(C[C@@H]2N)[C@@H]1C5	100687033	YPXVMASDIRVZNT-FACJCZCKSA-N	366.461	1.880	30	1	FDEF	
CN1C(SCC(=O)NCc2cccs2)=NNC1=C1C=CC(=O)C=C1	104024749	FQXFMAFEUUNYBB-UHFFFAOYSA-N	360.464	1.810	30	3	FDEF	
CC[C@H](C)[C@H](S)C(=O)N[C@@H](C)C(=O)N1c2ccccc2C[C@@H]1C(=O)O	28228104	ISFNWDXNGYBIFA-AZHAFVHUSA-N	364.467	1.878	30	1	FDEF	
CSCC[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O	26568744	FRHDJQUHENOISQ-CHWSQXEVSA-N	354.428	1.063	30	1	FDEF	
N=C(N/N=C\c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc([N+](=O)[O-])cc1	60271621	NKVFRIYDLDMLAS-BUOZRGFLSA-N	355.314	1.985	30	1	FDEF	
CO/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	146158671	VWOIFQZBOVNOIX-OQHZRHNFSA-N	370.449	1.959	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H]12	238766952	IJGHTANSNPLNNN-ZWCFHDLFSA-N	374.389	1.765	30	1	FDEF	
COC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)NO	13475072	AXUYKQYDXYCOFL-OAHLLOKOSA-N	350.415	1.733	30	1	FDEF	
COC(=O)[C@@]12Oc3ccc(O)cc3[C@@H]1C(=O)C(O)=C2c1ccc(O)c(O)c1	14718528	MWJUVQKVZFIANK-BEFAXECRSA-N	370.313	1.743	30	1	FDEF	endogenous,in-man
COc1cccc2c1C(=O)C(NCCOC(=O)[C@H](C)NC(C)=O)=C(C)C2=O	103172789	IJZLAWYZTNISQS-NSHDSACASA-N	374.393	1.006	30	1	FDEF	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C)C(=O)NO)cc1	10450304	JRCGNOYYZQLNTH-ZDUSSCGKSA-N	364.423	1.780	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@H]3[C@@H](CO)C[C@@H](OC(=O)C(=CC)CO)[C@H]12	2356598318	MGYURKWOULUIOM-SUMCQTLJSA-N	362.422	1.529	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)C[C@H](O)[C@](C)(O)C[C@@H](OCC(C)C)[C@H]12	2356755273	WIAFBXPGOMBRSI-OGJJZOIMSA-N	352.427	1.547	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C/CC/C(C)=C/CC[C@](O)(CO)[C@@H](O)C[C@H]12	40394750	OZILXJUBBKPMRE-HAUURUDMSA-N	366.454	1.386	30	1	FDEF	
Oc1ccc2c3c1O[C@@H]1[C@]4(CC[C@@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)CO4	253778520	IOCPLHBVEWTIOU-DRYZZIBHSA-N	355.434	1.725	30	1	FDEF	
O=C1CC[C@@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1	205041805	YYSCXBPFYMVUDP-CABCVRRESA-N	363.483	1.879	30	1	FDEF	
CS(=O)(=O)ON1C(=O)C[C@@H](Cc2cccc(C(F)(F)F)c2)C1=O	100793021	DNCFDWZXSOXJSD-SECBINFHSA-N	351.302	1.514	30	1	FDEF	
C=C1CC[C@H](O)[C@]2(C)[C@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@H](OC(=O)C(C)=CC)[C@@H]2O	2356499558	GNTXYCFFUGFYMK-LFOKIXDMSA-N	362.422	1.670	30	1	FDEF	
C=C1C(=O)C[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@](C)(O)[C@@H]1CC(=O)[C@@](C)(O)[C@H]21	2356657829	VBKMYXUMSNQYAM-WPONTSRKSA-N	364.438	1.427	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@H]2CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@]12O	238751889	YQGDTKJBNXASAN-YSVTVZGNSA-N	364.394	1.186	30	1	FDEF	
C/N=C(/C#N)[C@]1(C(=O)O)N[C@@H](C)Cc2ccc(F)c(Br)c21	587742928	VAHIEIILWKOKGU-NXMSMATFSA-N	354.179	1.997	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@](C)(O)[C@@H](OC(=O)[C@H](C)CC)C[C@@H](O)[C@@]3(C)CC[C@H]12	2356434440	RDUFWRJKBOIRBE-LJRSDTAOSA-N	366.454	1.974	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356482470	NTVXUOCTXZYKAY-RCCFBDPRSA-N	362.422	1.984	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)[C@H](C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]21	2356819469	FBWFHGQZIPHZBF-PVXBJEILSA-N	362.378	1.215	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C([C@H](C)CCCO)=C(CO)C[C@H]2OC(=O)C(=C)[C@H]12	5085858	IIFHSDMQQLTWKZ-QQDQCYIDSA-N	350.411	1.673	30	1	FDEF	biogenic
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(CCC[C@@]2(C)CO[C@H](O)[C@@H]12)COC3=O	15199432	BTRYMTRPHJVMRG-KVPUGORYSA-N	362.422	1.197	30	1	FDEF	
CC1=C(O)C(=O)c2c(O)c(O)c(O)c3c2C1=C1O[C@@H](C)C(C)(C)[C@]1(O)C3=O	2356845820	OHYBFPRPSLPQEO-PVDFSEMESA-N	374.345	1.915	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(=O)/C(C)=C\C)C[C@@H](O)[C@@]3(C)[C@@H](O)[C@H]12	238788089	PJRLXBDFTLKEMI-WTUUQGIVSA-N	364.438	1.750	30	1	FDEF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C#N)c(C#N)cc2[nH]1	586937590	GOOBVDARYOTFPX-VIFPVBQESA-N	355.383	1.079	30	1	FDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@H](O)C[C@@H]1OC(C)=O	2356668137	FOQFSEZGXPNQCD-QSMSVPEVSA-N	368.426	1.109	30	1	FDEF	
CCOC(=O)[C@@]12C(=O)C=C3C=Cc4ccc(OC)c(O)c4[C@@]31CCN2C	2356681421	UGIQUTOYWQRVGD-UXHICEINSA-N	355.390	1.812	30	1	FDEF	
CC(=O)Nc1ccc(CNc2nc(C#N)nc3c2ncn3CCCO)cc1	40424868	JIDISWOPVAITFC-UHFFFAOYSA-N	365.397	1.651	30	1	FDEF	
COc1ccc(C#Cc2ccc(OC)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2)cc1	1857638579	LBKVRXGBPJLUFM-NCYKPQTJSA-N	370.401	1.258	30	1	FDEF	
CC(=O)Nc1cccn([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c1=O	27558650	IEKKFMJFJKONPM-SJORKVTESA-N	353.378	1.800	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	238742158	NTVXUOCTXZYKAY-OATAEAOYSA-N	362.422	1.984	30	1	FDEF	
CN1CN(C)C([S@](C)=O)=C1C(=O)c1nccc2c1[nH]c1ccc(O)cc12	2356820148	FIQCJTJRWZQWSI-SANMLTNESA-N	370.434	1.987	30	1	FDEF	
COC(=O)[C@@]1(O)C(c2ccc(O)cc2)=C(O)C(=O)[C@H]1c1ccc(O)cc1	2356849139	PSZQAADQIISAEV-KUHUBIRLSA-N	356.330	1.638	30	1	FDEF	
C[C@@H](C=O)N(Cc1cc2cc(S(N)(=O)=O)sc2s1)[C@H](C)C=O	40375178	HEFDLOOKUCVISG-DTORHVGOSA-N	360.482	1.587	30	1	FDEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C)C(CN)=CC2=O)N1	587760500	KLSGYONTUDZOOC-JDNHERCYSA-N	368.250	1.675	30	1	FDEF	
Cc1ccc(NC[C@]2(/N=C\c3ccccc3)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	169355183	ZNMOICNZBWEVDS-LFMKROEJSA-N	356.422	1.335	30	1	FDEF	
C[C@@]1(C=O)[C@H]2C(=O)C[C@@H]3C[C@H]4C[C@]3(CC[C@]4(O)CO)[C@]2(C)CC[C@H]1O	2356323644	CMHJPHNAYVYXQM-XVVZXKRFSA-N	350.455	1.471	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](C)(O)[C@@H]1C[C@@H]3O[C@]3(C)[C@H]21	2356691072	WRQBJIKCDFWQPS-SERJUUIMSA-N	362.422	1.911	30	1	FDEF	
C=CCc1c(NCc2ccccc2N2CCN(C)CC2)cnn(C)c1=O	1911579678	VIOFJJIXYZYAFW-UHFFFAOYSA-N	353.470	1.873	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)[C@@H](c1ccccc1)CN2	82210427	HZDWFVXTNKNUQP-CQSZACIVSA-N	370.409	1.186	30	1	FDEF	
C[C@](CCc1cc(-c2cccc(F)c2)on1)(C(=O)NO)S(C)(=O)=O	95554743	HCAKSFLTMKRPJR-HNNXBMFYSA-N	356.375	1.722	30	1	FDEF	
CC#CCn1c(N2CCC[C@@H](N)C2)cc(=O)n(Cc2ccccc2)c1=O	96284197	GEASAYGDKVRAMO-QGZVFWFLSA-N	352.438	1.009	30	1	FDEF	
CCOc1n[nH]c(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c1Br	586980444	ZLRGORLJAABYQS-UHFFFAOYSA-N	359.147	1.648	30	1	FDEF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4(C(=O)CCC(C)(C)[C@H]4C=O)[C@H]2CC[C@@H]1[C@H]3O	1857584229	RVCVQDLLWDZJLW-SJJXMDEWSA-N	360.406	1.246	30	1	FDEF	
C=C(CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)C=C(C)C)[C@@H](C1)N2C)C(=O)OC	2356569842	SVGZLNFUGDVZCD-ZJIFWQFVSA-N	365.426	1.762	30	1	FDEF	
COC1=C[C@H]2[C@H]3C(=O)c4c(O)cc(OC)c(O)c4[C@@]2(CCN3C)CC1=O	2356606359	MUBFHGMAWFRQOZ-YVTWIVEOSA-N	359.378	1.364	30	1	FDEF	
CC1=C[C@]2(O)OC[C@]3(C)O[C@]23CC[C@](C)(O)C=CC[C@](C)(O)[C@H](O)CC1	2356786556	AVXDNMHXRAPSJK-MILMJNAHSA-N	368.470	1.562	30	1	FDEF	
C=CCN1C(=O)N2C[C@@H](CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21	72109195	KYWJAQQLSXJDBU-SNVBAGLBSA-N	355.402	1.786	30	1	FDEF	
CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc(C#N)cc2[N+](=O)[O-])CC1	84597026	VZNMFCKLGVCSLI-SILNSSARSA-N	364.318	1.412	30	1	FDEF	
C[C@]12CC(=O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	238735176	PEEWOAJJIICXSD-LGQQQZAHSA-N	360.450	1.846	30	1	FDEF	
N#Cc1nc2nc(CSc3nc(-c4cccnc4)no3)[nH]c2nc1C#N	586967207	QLOGPZFIGMOQMM-UHFFFAOYSA-N	361.350	1.834	30	1	FDEF	
C/C(=N\OCC(=O)OCCN1CCN(C)CC1)c1ccc(Cl)cc1	169330315	DNMDQRTXRNRWMP-XMHGGMMESA-N	353.850	1.871	30	1	FDEF	
COc1cc(/C=N/NCC[C@@H]2CNC[C@H](C(=O)O)C2)cc(OC)c1O	1857548439	DHKWXJZCXCONED-XFJWAVFQSA-N	351.403	1.033	30	1	FDEF	
CCC(=O)C1=C[C@H]2OC[C@H]1[C@H](NC=O)C[C@]21C(=O)N(OC)c2ccccc21	2356418541	MJTPTOLZWHVKCM-GHIPVUKMSA-N	370.405	1.271	30	1	FDEF	
CO[C@]1(C)[C@@H](O)C(=O)C(C)=C(O)[C@H]1Oc1c(C)c(O)cc(C)c1C(=O)O	2356437534	WEMGBSSILCUJKJ-LZLYRXPVSA-N	366.366	1.635	30	1	FDEF	
C=C[C@]1(C)CCC2=C([C@H](O)[C@@]3(O)OC[C@@]24CCCC(C)(C)[C@]43O)[C@@H]1O	2356549530	FKRPVJRJQZWHMU-ZPRVUSMLSA-N	350.455	1.651	30	1	FDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12[C@H](CCC(C)(C)[C@H]1[C@@H](O)O[C@H]2O)OC3=O	2356557797	CDHUCTWJQVFJAT-KEPVSGJDSA-N	362.422	1.543	30	1	FDEF	
CC(C)CCNC(=O)[C@H](CCCCCC(=O)NO)NC(=O)c1ccco1	40577085	JTNDVLLDJRNOCA-AWEZNQCLSA-N	367.446	1.996	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CC[C@H](OCC)C3=C[C@@H](OC3=O)[C@@H]12	299806393	IAHRRUNNPWEGOH-HZMVEIRTSA-N	362.378	1.624	30	1	FDEF	
N#Cc1cccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c12	587227607	QCAWIZSFIQHELM-UHFFFAOYSA-N	363.377	1.977	30	1	FDEF	
Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1=O	587891197	SAFBGCOPUYGHAD-UHFFFAOYSA-N	350.205	1.798	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(C)=C/C)[C@]1(C)C(=O)C=C[C@H]1[C@H](C)[C@H]2O	4098157	UQFKZAAOUCMTRM-CEGIGBEESA-N	360.406	1.734	30	1	FDEF	biogenic,in-vitro
C=C1[C@H]2C[C@H](O)[C@@H]3[C@]4(C)C(=O)CCC(C)(C)[C@@H]4C[C@H](O)[C@@]3([C@@H]1O)[C@@H]2O	2356460050	IEMWQOKNVXLTGS-VHBZVDJGSA-N	350.455	1.038	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@@H]12	2356409419	ILHXFEFUBORMRT-SFFUCWETSA-N	362.422	1.980	30	1	FDEF	
Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]4(O)CC[C@@]12CO2	28014602	IOCPLHBVEWTIOU-VHQPJYBDSA-N	355.434	1.725	30	1	FDEF	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCC#N	82065155	LNZCMYHIOWVCCV-KBPBESRZSA-N	366.462	1.557	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	85690389	IXKMCWHVMLFWQY-ITRNXJSWSA-N	362.378	1.216	30	1	FDEF	biogenic
C=C[C@]1(C)C[C@H](OC(=O)/C(=C\C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	523041460	DNYXRLCGHGHJGU-QAZHRIPUSA-N	362.422	1.695	30	1	FDEF	biogenic
N=C(N)NS(=O)(=O)c1ccc(/N=C/[C@@H]2C(=O)Nc3ccccc32)cc1	169685179	HVRGRSJTLJOTDB-PFHXIJNMSA-N	357.395	1.297	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12	5410014	HTMCLLSRQWRPTN-OKMRAYSCSA-N	360.362	1.136	30	1	FDEF	biogenic
Cc1cc(-c2nnc(Sc3ccc(C(=O)NO)c(F)c3)n2C)nn1C	1857583769	YHZBNKUTVVJACO-UHFFFAOYSA-N	362.390	1.933	30	1	FDEF	
CC(=O)OC[C@]12CC[C@H](C)C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	27637595	RSXUHWPVLJXTGJ-IHFGWHATSA-N	368.426	1.205	30	1	FDEF	
NCCCC[C@@H](NC(=O)[C@H]1CCCCCC[C@@H](CS)C(=O)N1)C(=O)O	27212666	HEYAWAIMRFBOHJ-BFHYXJOUSA-N	373.519	1.070	30	1	FDEF	
COc1ccc2c(c1)N(C)[C@@H]1[C@H]3C[C@H]4[C@H](C(=O)O)[C@]21CCN3C[C@]41O[C@H]1C	2356526519	AGYPDMBPXLMXEL-KBIQATRRSA-N	370.449	1.718	30	1	FDEF	
C=C1C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(COC(C)=O)CC[C@@H]1O	2356679376	ROXZZMKLPPTMBG-FJIDUMEYSA-N	364.394	1.606	30	1	FDEF	
COc1ccc(Oc2nc(N[C@@H](C)CC#N)nc(N(C)CCO)n2)cc1	82066437	LTIMSRGLADJJKT-LBPRGKRZSA-N	358.402	1.815	30	1	FDEF	
C=C[C@]12C=CCN3CC[C@@]4(c5cc(O)ccc5NC(=O)[C@@]4(C(=O)CO)C1)[C@@H]32	238763155	ATYHYLVKIPVPMW-WJMWBRGCSA-N	366.417	1.350	30	1	FDEF	
C[S@](=O)C[C@H](NC(=O)c1cccc(-c2ccccc2)c1)C(=O)NCC#N	621429218	FVLQWZFXGUJYEG-QLXKLKPCSA-N	369.446	1.470	30	1	FDEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(COC(C(=O)O)=CC2=O)N1	587836033	RHJYUBSPTGWRSE-MLXNANBUSA-N	370.174	1.886	30	1	FDEF	
N[C@H](C=O)C[C@]1(ON2[C@H]3CCC[C@@H]2CC(=O)C3)c2ccccc2N[C@@H]1O	584905597	VZSJTEDYMNRNSN-ZNROUJSISA-N	359.426	1.060	30	1	FDEF	in-vitro
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COC(CO)=CC2=O)N1	587834859	MSKYKHOKZSFXGQ-ANRSDYALSA-N	356.191	1.793	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@H](O)/C=C\[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	101697656	QUQPZVOBOIBITF-PZNARBBLSA-N	362.422	1.980	30	1	FDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(CO)CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2356517027	UAKKWAVFAPTAOA-LCSZZXDYSA-N	364.438	1.904	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@H]1O	169291477	SDFKKMBWIQKUOQ-RVQMMJTOSA-N	362.422	1.980	30	1	FDEF	
CCN(CC)CCNc1c(C#N)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-]	101338327	IOBUGLYOIYUNRH-UHFFFAOYSA-N	369.347	1.751	30	1	FDEF	
C=CCNC(=O)CN1C(=O)[C@@H](CO)N=C(c2ccccc2)c2ccccc21	53293590	BPJVZYIUEFQSGZ-QGZVFWFLSA-N	363.417	1.534	30	1	FDEF	
COc1cc(-c2nc(S)n3c(=O)[nH]nc3c2C#N)cc(OC)c1OC	96932750	HWZRFJFLWNRIPO-UHFFFAOYSA-N	359.367	1.271	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)/C(=C/CO)CO)CC(C)=C1CCC(=C)[C@H]12	299878392	IYXPQIDQCLKLRY-RKCHTWGRSA-N	360.406	1.593	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@H](O)/C=C/[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	169293101	QUQPZVOBOIBITF-FEYBRCCJSA-N	362.422	1.980	30	1	FDEF	
C=CCCCSC[C@H](NC(=O)c1cc(O)c(O)c(O)c1)C(=O)OC	1857570798	RCYZVDUQJVZFNR-NSHDSACASA-N	355.412	1.774	30	1	FDEF	
CO/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	102953507	VWOIFQZBOVNOIX-GYQHGSKFSA-N	370.449	1.959	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@@](COC(C)=O)(OC(C)=O)CC[C@@H](O)[C@@]3(C)CC[C@H]12	2356480863	UXSXXZZAMNPKBG-FLDBGCDGSA-N	366.410	1.520	30	1	FDEF	
C=C1CC[C@H](C=CC)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23	2356584062	RUQAEVJQCWAAPZ-CNVJLJKISA-N	361.438	1.749	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(CO)=C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356615162	WWQFQBLLNPLMNS-KZNAEPCWSA-N	362.422	1.984	30	1	FDEF	
CS/C(=N/S(C)(=O)=O)N[C@H](CC1CCCCC1)C(=O)NCC#N	82065734	AGFJRHZAYTUOOF-GFCCVEGCSA-N	360.505	1.233	30	1	FDEF	
N#Cc1nc(Cl)cc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c12	586929690	HADYDCOAVIUKCD-UHFFFAOYSA-N	361.814	1.916	30	1	FDEF	
Cn1cc(N)c(=O)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1	587891334	YSZJBZYQGMJZGT-UHFFFAOYSA-N	364.232	1.985	30	1	FDEF	
COC1=C/C(=c2/[nH]c3n(/c2=N\c2ccc(C(C)C)cc2)C=CNC=3)C=CC1=O	17779969	IZQQEZKGZSXFPG-QRGYFXCVSA-N	374.444	1.761	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CO)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@@H]1C(=C)CO	2356315430	ZILXUOPJSCHIRQ-LRUNOYCJSA-N	350.411	1.385	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(C)[C@@H](O)CCC(=COC(C)=O)[C@@H]21	2356431832	HHYGYBYYRBPLMZ-CLCAGADWSA-N	364.394	1.644	30	1	FDEF	
CCCCS(=O)(=O)N(CCC(=O)NO)CCc1ccc(OC)cc1	60049746	ODXPQIQXCZULDZ-UHFFFAOYSA-N	358.460	1.565	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@]1(CO)C[C@H](O)C[C@](C)(C=O)[C@@H]1[C@@H]3C(=O)O	2356737300	IZNICLBEOIJPEL-ZISSTWMGSA-N	364.438	1.133	30	1	FDEF	
CC(=O)O[C@H]1CCn2c3c(c(COC(N)=O)c21)C(=O)C(N1CC1)=C(C)C3=O	40631872	UFVRNNXUQNQLIZ-NSHDSACASA-N	373.365	1.060	30	1	FDEF	
CC(C)c1nn(C)c2c1[C@@]1(NCC2)c2ccccc2OC(=O)[C@H]1[N+](=O)[O-]	962914329	FKXDQFPVYQQPKZ-AEFFLSMTSA-N	356.382	1.497	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	14693026	AUGQEEXBDZWUJY-WPBMYMEWSA-N	366.410	1.125	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)C(=C)[C@@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356399500	XFJPQXBCMLVNGW-WWCMAUILSA-N	374.389	1.525	30	1	FDEF	
O=C1C=C[C@@]2([N+](=O)[O-])[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	100820037	JXCTWWBMCITXIY-MVJPYGJCSA-N	368.389	1.586	30	1	FDEF	
CC(C)[C@H](Cc1ccccc1)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N	28473687	RXYQORMYEGIIIL-BZSNNMDCSA-N	356.470	1.602	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C=C2CC[C@@H]3O[C@@]3(C[C@@H]3OC(=O)C(=C)[C@H]31)[C@H](O)OC2	2356477814	JESBWCSVEJQENS-BCMQRBDUSA-N	362.378	1.169	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H](CC2=O)C(=C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]12	2356814138	BYDOCEQRHMZXMS-HAKKINRHSA-N	362.378	1.010	30	1	FDEF	
CCCC(=O)O[C@]1(C)C(=O)C2=COC(CCCO)=C(OC)C2=C(O)C1=O	31165593	BLDRCLODWUESEI-GOSISDBHSA-N	366.366	1.597	30	1	FDEF	biogenic
Cc1ccc(S(=O)(=O)N/N=C/c2c(C)n(O)c3ccccc3[n+]2=O)cc1	1772575563	DSMJNSRMVBUWBY-WOJGMQOQSA-N	373.414	1.722	30	1	FDEF	
Cc1cc(-n2cnc3ccccc32)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763134	OJSNDNLRRPOXDM-UHFFFAOYSA-N	371.422	1.151	30	1	FDEF	
CN(C)c1ccc2c(c1)[C@H](/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2	169685132	TXLJLSPOWMHKKU-RPJLVFAOSA-N	358.423	1.838	30	1	FDEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(=O)C(C)=CC)C(C)(C)C[C@@H]3[C@@H](C)[C@@H](O)C2=O	2356322748	ANJDZXQPUCYVPM-LVKAJPRLSA-N	364.438	1.547	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@H]12)O3	2356476450	IXKMCWHVMLFWQY-NPNMTCQASA-N	362.378	1.216	30	1	FDEF	
O=C1[C@@H]2O[C@@H]2[C@@]23CC[C@@]45[C@@H](CCN1[C@H]24)c1cc2c(cc1N5C(=O)C3)OCO2	2356713200	BMYRMSHKKOZZKI-ODLPFAMGSA-N	366.373	1.150	30	1	FDEF	
CC=CC1=CC(=O)[C@@]2(C(=O)c3c(OC)cc(OC)cc3C(=O)OC)O[C@H]2O1	2356718985	MBAPGCKKDRYSNP-MOPGFXCFSA-N	374.345	1.828	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@]12O	33954149	FZIMMWCUIWUUCH-DBXYASOBSA-N	350.411	1.814	30	1	FDEF	
N#CCNC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cccc(N)c1	82064833	KCILKZRCQDGAHE-KRWDZBQOSA-N	368.462	1.940	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	100951522	AUGQEEXBDZWUJY-YXEAJBBVSA-N	366.410	1.125	30	1	FDEF	
CC(=O)O[C@@H]1C[C@]23O[C@@H]2C2=C(C(=O)CC(C)(C)O2)[C@H](O)[C@H]3OC1(C)C	2356518463	QTHPDXJRVSEFDY-ZXXATBGUSA-N	352.383	1.020	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@](C)(O)[C@@H](OC(=O)C(C)C)C[C@@H](O)[C@@]3(C)CC[C@H]12	2356757251	YGYSBQLMJKUNAW-MBSGVECBSA-N	352.427	1.584	30	1	FDEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(CO)CC[C@@H]12	33903046	TXZGUJHXOGBBMR-OHXCOFTBSA-N	362.466	1.783	30	1	FDEF	biogenic
Cc1cc([C@](C)(O)C#Cc2cc(-n3ccc4c[nH]c(=N)nc43)ccn2)no1	1857554318	PNJUGPGAADMLRQ-LJQANCHMSA-N	360.377	1.784	30	1	FDEF	
COC1=CC(=C2NN=C(SCc3cccnc3)N2C)C=C(OC)C1=O	104024756	PDTWFQLEHNSUOS-UHFFFAOYSA-N	358.423	1.976	30	3	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)CC(C)C)[C@]3(C)[C@@H](O)[C@H]12	2356552870	GOCMJIRJRMUKLB-XWIFNQCBSA-N	366.454	1.830	30	1	FDEF	
COc1ccc(CCN=C2N[C](NCCO)c3ccccc3N2)cc1OC	2356826647	PDNQJDCWVKWLEP-UHFFFAOYSA-N	369.445	1.737	30	1	FDEF	
Cc1c(C#N)c(Nc2ccc(S(N)(=O)=O)cc2)nc2ncnc(N)c12	73163317	UUEDKHDETZXBEE-UHFFFAOYSA-N	355.383	1.178	30	1	FDEF	
C=C1[C@@H]2C[C@@H]3OC(=O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]3[C@]54CO)[C@@H]1O	238782672	PONGDSBWCAFNBO-DLUDBGOLSA-N	362.422	1.195	30	1	FDEF	
C=C[C@@]1(C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	238744975	UJLQALWIOWWORR-KPYZCHBNSA-N	362.422	1.695	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/COC(C)=O)CC/C=C(/CO)C[C@H](OC(C)=O)[C@@H]12	14809487	XFZPJBLGAHKFAT-MZGGESNKSA-N	364.394	1.608	30	1	FDEF	
CCCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CCC	169315826	YUXXEIJOXHMRIG-UHFFFAOYSA-N	359.510	1.259	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@]3(C)O[C@@H]3C[C@H](O)[C@]12C	2356331483	JHAYXWWXUGLOHK-IKMJZLPCSA-N	364.438	1.990	30	1	FDEF	
C[C@@H](CNC(=O)Cc1ccccc1)NC[C@H](O)COc1ccccc1C#N	28265119	ZXYUTMCVOFOGOI-LPHOPBHVSA-N	367.449	1.635	30	1	FDEF	
O=C(NCC#CCN1C[C@H]2C[C@H]2C1)C(O)(c1ccccc1)c1ccccc1	28522085	MFYWTFAQMMIPBT-KDURUIRLSA-N	360.457	1.994	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]([C@H](OC(=O)C(C)=CC)[C@@H]12)[C@@](C)(O)CC[C@H]3O	2356456099	RDPOODRUMBKGIJ-MKFHVVEZSA-N	364.438	1.894	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCCC(CO)=C[C@@H](OC(C)=O)[C@H]12	2356742229	CMMLHGCLSSNUIF-KURKYZTESA-N	364.394	1.608	30	1	FDEF	
CC(=O)NC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1	149426007	RPZBPDOCHOKZQL-UHFFFAOYSA-N	350.426	1.267	30	1	FDEF	
C=C[C@H]1[C@H](CC(=O)OCCc2ccc(O)cc2)C(C(=O)OC)=CO[C@H]1O	95602989	NQLYCRWAQRIPIC-YZVOILCLSA-N	362.378	1.692	30	1	FDEF	
C=C1C(=O)O[C@@H]2C/C(CO)=C\CC/C(COC(=O)C(C)(C)O)=C/C[C@@H]12	13324777	KJTMBRWYNYBORC-XXSZGHFESA-N	350.411	1.817	30	1	FDEF	
CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)NO)CC(C)C	3873572	FQRZOEBSTPAQBJ-HOTGVXAUSA-N	363.458	1.408	30	1	FDEF	
CO[C@]1(C#C[C@@](O)(c2ccccc2)C2CCNCC2)CN2CCC1CC2	28563252	OFDZVXVDBFZQTO-FGZHOGPDSA-N	354.494	1.988	30	1	FDEF	
CO[C@@]12CC(O)=C(O)C(=O)[C@@]1(C)c1c(O)c(C)c(O)c(C(C)=O)c1O2	2356703701	PRWCFZQESOJZPH-IAGOWNOFSA-N	350.323	1.902	30	1	FDEF	
CC(C)N(CCO)C[C@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	43073720	YUYHTINUBAXYJI-IBPDABBASA-N	355.822	1.808	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@@H]1O	238778480	SDFKKMBWIQKUOQ-RYKKFMQHSA-N	362.422	1.980	30	1	FDEF	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NO	98207902	GFVPLCZPHFWQIY-JSGCOSHPSA-N	351.403	1.338	30	1	FDEF	in-vitro
C=C1C[C@H](OC(=O)/C(C)=C/C)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]1O	299808776	SDFKKMBWIQKUOQ-SIFASNBUSA-N	362.422	1.980	30	1	FDEF	
COc1ccc(OC)c(S(=O)(=O)/N=C(\N)NCCc2ccccc2)c1	15961070	PUSRGTFLRPDZER-UHFFFAOYSA-N	363.439	1.540	30	3	FDEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccc(Br)nc2)C1	1857572773	QMZDVNSDAYIQNX-UDPFGDFPSA-N	356.220	1.991	30	1	FDEF	
S=C(NN=Cc1ccc2c(c1)OCO2)NN=Cc1ccc2c(c1)OCO2	8617061	JSJJJQZUCHRWIY-UHFFFAOYSA-N	370.390	1.976	30	3	FDEF	
COC(=O)CCCCCCCCCCOC1=C(O)O[C@H]([C@@H](O)CO)C1=O	100973432	XVTWDTPNEJGGGT-XJKSGUPXSA-N	374.430	1.735	30	1	FDEF	
CC1=CC(=O)[C@@H]2[C@](C)(COC(=O)CCC(=O)O)CCC[C@]23C(=O)OC[C@@H]13	2356559355	HHZSTRYAWAJBLU-SZUHRMQMSA-N	364.394	1.889	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@H](OC(=O)C(C)C)[C@@H]3C(=C)C(=O)O[C@H]3[C@H]1O)O2	2356743807	DSGGWPABFOQRKN-VHWJNRFISA-N	362.378	1.215	30	1	FDEF	
CC1=C[C@]23O[C@]2(C[C@H](C)[C@@H]3C)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@H](O)[C@@H]1O)C2(C)C	2356759919	LDHVXLJFWFBOMR-MZWOXZBASA-N	364.482	1.690	30	1	FDEF	
CC(=O)O[C@H]1[C@@H](Oc2ccc(=O)[nH]n2)c2cc(C#N)ccc2OC1(C)C	34354252	RSXBUTDNQWTYJU-IRXDYDNUSA-N	355.350	1.864	30	1	FDEF	
[N-]=[N+]=Nc1nc2c(Cl)cc(Cl)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	32022263	GGSADFSQWNAPDH-QCNRFFRDSA-N	360.157	1.896	30	1	FDEF	
CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)NCC#N	82061673	RIXMYWGYSICUQH-NSHDSACASA-N	364.358	1.376	30	1	FDEF	
C=C[C@]1(C)C=C2C(=O)[C@@]3(O)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)[C@H](O)C1	32296380	RGMZNUAVQHIGNL-WSFBEDDRSA-N	362.422	1.242	30	1	FDEF	biogenic
C=C1C[C@H](C[C@@](C)(O)[C@H](O)COc2ccc3ccc(=O)oc3c2)OC1=O	36441106	PAEJQAZGOHBJQI-IDHHARJASA-N	360.362	1.546	30	1	FDEF	biogenic
CN(Cc1nc2ccc(CO)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586928603	GCPDOEIXGVATFN-UHFFFAOYSA-N	356.407	1.748	30	1	FDEF	
N#C[C@@H]1CNC(=O)[C@@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587343457	BZSIMRJRHFJEGG-XNPNBVRTSA-N	352.321	1.899	30	1	FDEF	
N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)Nc3ccccc3)[C@@H]2O)c1	2356397080	FXNUDXHUDBJXGF-GUDVDZBRSA-N	366.421	1.598	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(COC3=O)[C@H]2CC[C@@]3(C)CO[C@@H](O2)[C@@H]13	101994915	JWBVQJZXSQDXKU-ZYPWQORTSA-N	360.406	1.213	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@]3(C)O[C@@H]3C[C@@H](O)[C@]12C	2356331481	JHAYXWWXUGLOHK-DTQGQVGYSA-N	364.438	1.990	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@@H]12	2356409420	ILHXFEFUBORMRT-ZBRFXRBCSA-N	362.422	1.980	30	1	FDEF	
C[C@@H]1CN2C[C@H]3CCC(=O)OCC[C@@H]4CC5=C(C4=O)C(=O)[C@]1(O)C[C@@H]2[C@]53C	38252599	XHICRMSNYFOTCL-MYXSIEQASA-N	373.449	1.259	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](O)[C@@]3(C)[C@H](OC(C)=O)[C@H]12	238770783	JXEGMONJOSAULB-HTFPEHADSA-N	366.410	1.375	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)CC(=O)[C@]3(C)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	238785602	OUCLBKPZGHAPKI-YCQKPZQPSA-N	362.422	1.958	30	1	FDEF	
COc1ccc2c3c1O[C@H]1C(=NOCC(=O)O)CC[C@@H]4[C@@H](C2)N(C)CC[C@@]341	2356343889	WKJYCUVUZIIMJA-ZALBTGBISA-N	372.421	1.821	30	1	FDEF	
C=CCN(C)CC[C@@H]1CC[C@@H](O)[C@@H](C(=O)NCc2ccc(OC)cc2)O1	2356301003	QFMUIBDXLIOWID-OTWHNJEPSA-N	362.470	1.728	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(/CO)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	102943891	LMMIAIJOVZTZBV-KRPARJBBSA-N	362.422	1.982	30	1	FDEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(=O)C(C)C)C(C)(C)C[C@@H]3[C@H](C)[C@@H](O)[C@@H]2O	2356325456	XSISFAKNZSTKFB-MHMZUPDBSA-N	354.443	1.028	30	1	FDEF	
O=C1CC[C@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@@H]1O[C@H]1[C@H]3O	2356720337	XOTLUQABIWQMNK-DEPCRRQNSA-N	352.342	1.841	30	1	FDEF	
CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)[C@H]5C[C@@]4(C(=O)O5)[C@H]3CC[C@@]12C	2356807807	YEAVTVAWRPYGKF-VJSLGJGJSA-N	358.434	1.922	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)[C@@H](O)CC[C@](C)(CO)[C@H]1C[C@H]3O	40933980	NQABJFRJEKCYEC-GFPDKIFBSA-N	350.455	1.039	30	1	FDEF	biogenic,in-vitro
C/C=C/c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)CN2CCOCC2)[C@H]1CO	95869448	IHVCVTUFPWZREJ-SQJRZRCDSA-N	355.438	1.231	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(I)cc1	13529826	PQFUJTFHVDWNOF-STQMWFEESA-N	369.206	1.676	30	1	FDEF	in-vivo
C=C1CC[C@@H]2[C@@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCn1c(=O)cc[nH]c1=N	1857573313	QAEYPRPAYAZUNH-VQEGESQYSA-N	361.486	1.788	30	1	FDEF	
C=C1C[C@@]2(CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)OC1=O	100665331	MVSABGMEQVNJCP-CARQKBIPSA-N	369.417	1.418	30	1	FDEF	
COc1cccc2c1O[C@@H]1C=C(OC[C@@H]3CO3)C=C(OC[C@@H]3CO3)[C@H]1C2=O	64521286	CYLZUXMOTXTDLO-JGTCGTHISA-N	372.373	1.867	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](OC(C)=O)C[C@]3(C)O[C@@H]3[C@H](OC(C)=O)[C@H]12	2356608542	BBZYUNALZUZFRA-DPIHELBLSA-N	364.394	1.845	30	1	FDEF	
CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@H](C=O)Cc1ccccc1	36287405	QMXJGKCMTOHGDZ-DLBZAZTESA-N	366.483	1.507	30	1	FDEF	
C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1C(=O)C1CCC1	1911573026	NZRLOBNPXQYNNS-CYBMUJFWSA-N	365.441	1.586	30	1	FDEF	
Nc1c[nH]cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1=O	587888238	HXUWRTHQFREUER-UHFFFAOYSA-N	350.205	1.974	30	1	FDEF	
N#Cc1c(O)c2nc(NCCCO)ncc2n2c(=O)c3ccccc3nc12	13865555	HQUNYAITJDMFAT-UHFFFAOYSA-N	362.349	1.162	30	1	FDEF	
O=C1CCC2=C1[C@H](c1ccc([N+](=O)[O-])s1)C1=C(CCS1(=O)=O)N2	103303486	NFCDLVCPEUPLTC-ZDUSSCGKSA-N	352.393	1.990	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)[C@H](C)CC)[C@H]1[C@H]2O	2356593629	RGTKSOPHLWXQCO-UOXCOYEDSA-N	362.422	1.814	30	1	FDEF	
CCCCCCCCCCCCC(=O)C(=O)NC[C@](O)(CO)C(=O)OC	2356787669	BOUHOODAGLYYNY-IBGZPJMESA-N	373.490	1.879	30	1	FDEF	
CC(C)CC(=O)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40568438	VCDIGGWUEIDXGE-HUUCEWRRSA-N	366.483	1.649	30	1	FDEF	
C=C1C[C@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]2C(C)=CC(=O)[C@H]12	238768099	DBYQNZJJUBKANY-ZNBZXBFESA-N	358.390	1.895	30	1	FDEF	
C/N=C1\S/C(=C\c2cc(C)n(CCN3CCOCC3)c2C)C(=O)N1C	473156148	SRTLLJGJQIJJQF-CEVXTBJXSA-N	362.499	1.969	30	1	FDEF	
CCNC(=S)N/N=C(/C)c1cccc(/C(C)=N\NC(=S)NCC)n1	5957185	ZINONERQPCFXDA-PZRYXVKFSA-N	365.532	1.498	30	1	FDEF	
C=CCOc1cc2oc(C(=O)O)cc(=O)c2c2oc(C(=O)O)cc(=O)c12	169344931	KXBNEMNWQBKPIK-UHFFFAOYSA-N	358.258	1.861	30	1	FDEF	
CNCC(=O)[C@@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)NO	26733030	FATABLVXWFWXHK-MRXNPFEDSA-N	363.458	1.348	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(CO)C[C@H](OC(=O)C(C)C)[C@@H]12	2356575002	XFCNWLXZNCKFTE-CUGJGTHOSA-N	350.411	1.912	30	1	FDEF	
CC(=O)N[C@H](C(=O)O[C@@H](C=CC=CC=CC(=O)O)[C@@]1(C)CO1)C(C)C	2356696713	MYMXUMFGSHXOJY-QILLFSRXSA-N	351.399	1.601	30	1	FDEF	
CCC=CC=CC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(Cc1ccccc1)[C@H]2O	2356711702	QLKGRMRPKQNCRR-HMXCVIKNSA-N	369.417	1.543	30	1	FDEF	
C=C1[C@@H](O)C[C@@H](O)[C@]2(C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]12	34634978	PPSCQOPUAPVDMR-XWHVSFNPSA-N	362.422	1.670	30	1	FDEF	
CNC(=O)c1ccc(N/N=C2\CC[C@@H](C)n3c2ncc(C(=O)O)c3=O)cc1	40640980	DYMZYMPBWXUBRA-CONVLBPTSA-N	369.381	1.472	30	1	FDEF	
C#CCn1c(Br)nc2c(N)nc(C#CC3(O)CCCCC3)nc21	144150356	UYYNNRWFLVQUKF-UHFFFAOYSA-N	374.242	1.851	30	1	FDEF	
C=N[C@H](C(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1	13298642	FZECHKJQHUVANE-OHTBPHCPSA-N	361.423	1.060	30	1	FDEF	
N#Cc1ccc(-n2nc(COc3ccc(F)c(C(N)=O)c3F)oc2=O)cc1	1857550206	CMDDDGQGGGTKQX-UHFFFAOYSA-N	372.287	1.653	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]12	299816244	VWJYWGYJIDQUEG-SUSAWYFSSA-N	362.422	1.984	30	1	FDEF	
C[C@]1(c2ccc(C#N)nc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O	1857593078	ORHLRQOHHWVKKF-GOSISDBHSA-N	370.315	1.881	30	1	FDEF	
N#Cc1ccc(-c2ccc(OS(N)(=O)=O)cc2)cc1Cn1cncn1	35858429	WWRCRHIFZODGAF-UHFFFAOYSA-N	355.379	1.447	30	1	FDEF	
NC(=O)c1cc2n(n1)-c1cc(C#C[C@@]3(O)CCC[C@H]3F)ccc1OCC2	220010723	STRBREBEYWCQMF-MJGOQNOKSA-N	355.369	1.511	30	1	FDEF	
Cc1cc(S(=O)(=O)/N=C(\O)NC(N)=S)ccc1-c1ccc(F)nc1	45335725	QUZFCHLDXULNMK-UHFFFAOYSA-N	368.415	1.632	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12COC(=O)[C@@](C)(C[C@H](O)C1)[C@H]2[C@H]3C(=O)O	257481441	MEKWLWHELUEYHS-RQRFZDHTSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
Nc1ccc(C(=O)N[C@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1	299825197	XHKYHEBAKPKAIX-INIZCTEOSA-N	351.366	1.431	30	1	FDEF	
C=C(C=C[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@]12C)[C@@H](O)CO	2356587000	VJXXTZUXTRIHAZ-CJCJIGSPSA-N	354.487	1.387	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	38963278	ZYEPXKNEJAIFAP-QIXMUAPCSA-N	364.394	1.295	30	1	FDEF	biogenic,in-vitro
N/C(=N\O)c1ccc(-c2cnc(-c3ccc(/C(N)=N\O)cn3)s2)nc1	49784049	ZPVLJLGTDIOCQV-UHFFFAOYSA-N	355.383	1.456	30	1	FDEF	
C=C[C@@]12C[C@]3(C(=O)OC)C(=O)Nc4ccccc4[C@@]34CCN(C[C@@H]3O[C@@H]31)[C@H]42	85848119	DCMOLHMBIURVGB-FDVDERPLSA-N	366.417	1.467	30	1	FDEF	
C=C(C)[C@@H]1CC=C(CN(OC)[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=[N+]=[N-])CC1	299835590	WTCWPACUAJYXKI-KWRZAIAESA-N	368.434	1.270	30	1	FDEF	
C[C@@H]1CC(=O)[C@]2(CO)[C@H]([C@H](O)CC[C@]23CO3)[C@]1(C)C[C@@H](O)c1ccoc1	2356322500	LKOMKJANJIVHOA-VXLLBVDSSA-N	364.438	1.837	30	1	FDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@H](NC(=O)COC)[C@@H]1c1cccs1	2356457443	PTBWYUNSTGMGSY-UXLLHSPISA-N	367.471	1.273	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12)C=C[C@@]3(C)O	85930052	JJJXHWYXFAYISP-JKNYDCTGSA-N	360.406	1.590	30	1	FDEF	
C=C1C[C@@H](OC(=O)C2=C[C@@H](O)OC2)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12	238738942	AYDKNGYJUWTSHZ-YPLQCARHSA-N	358.390	1.813	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1/C=C(/CO)C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@H]31)O2	4098116	OTGBKMRHZRRKBB-OKMRAYSCSA-N	360.362	1.136	30	1	FDEF	in-vitro
CN1CC[C@@](O)(C#Cc2ccc(F)c(-c3c[nH]c4c[nH]c(=N)nc34)c2)C1=O	1857549407	ATFWGQFFMCUIIP-IBGZPJMESA-N	365.368	1.121	30	1	FDEF	
COCCNc1cc(=NC(=O)N(C)c2cccc(C=O)n2)[nH]cc1C#N	1857772917	LLKJNWLQWOLODU-UHFFFAOYSA-N	354.370	1.309	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12COC(=O)[C@@](C)(C[C@H](O)C1)[C@@H]2[C@H]3C(=O)O	100784210	MEKWLWHELUEYHS-DIOQHWEISA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
C=C(CO)C(=O)O[C@@H]1CCC(=C)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@H](O)C[C@]21C	2356647165	CWQBHIPVFJFGMW-QHIMXNGFSA-N	350.411	1.362	30	1	FDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@H](O)C[C@H]1OC(C)=O	2356668134	FOQFSEZGXPNQCD-CABLIKTCSA-N	368.426	1.109	30	1	FDEF	
C=C1C(=O)[C@@]23CC[C@]4(O)[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2[C@@H](O)[C@H](O)[C@H]1C3	2356698502	YQRGOJPHCPVSIO-LBLASXKNSA-N	364.438	1.276	30	1	FDEF	
COC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3C=C4C(=O)C[C@@H](C[C@H](O)C[C@H]3C=C[C@@H]21)OC4=O	2356699759	IFUTUZXBIKZLEG-XIFPVGSGSA-N	374.433	1.816	30	1	FDEF	
CC=CC=CC(=O)O[C@@H]1CC[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)[C@H](CCC)OC1=O	2356722881	SHDFNLHXMKWTEL-WRWYHPFESA-N	354.399	1.025	30	1	FDEF	
N#Cc1cccc(OCCNCCCCN2C(=O)[C@H]3CCCN3C2=O)c1	96933091	ULARDIVEWDVSSO-QGZVFWFLSA-N	356.426	1.733	30	1	FDEF	
CC1=C(Cl)C(=O)[C@]2(C)C1=CC(=O)[C@]1(C)[C@@H]3C(=O)O[C@@H]([C@H]3C)[C@@H](O)[C@@H]21	238753790	AADARBXIPKSRIY-AGFDYMCKSA-N	350.798	1.772	30	1	FDEF	
O=C(O)[C@@H]1CN(CCON=C(c2ccccc2)c2ccccc2)CCN1	299867222	PYKWCBBLRLJECN-SFHVURJKSA-N	353.422	1.814	30	1	FDEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(N(C)C)cc1	2356301169	WUWMEFUUXGMASM-QKNQBKEWSA-N	368.525	1.758	30	1	FDEF	
O=C(C[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)C(=O)O)NO	29545805	LOZHIAIAXILPEC-DLBZAZTESA-N	370.405	1.553	30	1	FDEF	
CC(C)[C@@H]1CC[C@]23C[C@@H]4[C@](C)(O)[C@H](O)[C@@H]5O[C@@]54[C@]2(C)C(=O)[C@@H](O)[C@@]13C	2356647531	PRLSSNLHDXJWNM-VRWXWRADSA-N	350.455	1.278	30	1	FDEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2ccnc(N3CCOCC3)n2)cc1	113410700	ANWPEOSDBWJOKM-INIZCTEOSA-N	364.449	1.780	30	1	FDEF	
N#CCNC(=O)[C@H](Cc1cn(C=O)c2ccccc12)NC(=O)c1ccccc1	82064593	DZFNQIGDHJWVDY-SFHVURJKSA-N	374.400	1.660	30	1	FDEF	
N#Cc1nc2c(-c3nc4ccccc4[nH]3)c(N)n(CCCO)c2nc1C#N	653710216	RHQJDEMACPXCJD-UHFFFAOYSA-N	358.365	1.683	30	1	FDEF	
COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@H]1[N+](=O)[O-])[C@@H](C2)C3=O	587431664	PYXFIJHVYKOHIA-OEPMTFCVSA-N	367.313	1.902	30	1	FDEF	
C=C1[C@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C(C(=O)O)=CC1(C)C	27722718	IXXKQVWCQQTKID-HOTGVXAUSA-N	356.378	1.326	30	1	FDEF	
C#CCNC(=O)C[C@@H]1C[C@H](C(C)C)[C@@H](CNC(=O)CCC(=O)O)C=C1C	2356305499	ZZDADXDZKDFJIJ-GVDBMIGSSA-N	362.470	1.962	30	1	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)C=C[C@@]3(C[C@@H]2N)[C@@H]1C5	26259654	YPXVMASDIRVZNT-UHCOOQJHSA-N	366.461	1.880	30	1	FDEF	
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@H]2C(=CC(=O)[S@]2=O)C1	1857582949	YYKSADHBENQNEG-HMFCALDFSA-N	353.827	1.844	30	1	FDEF	
COc1cc(/C=C2/C(=O)[C@H]3C[C@@]45CCO[C@@H]2[C@@]4(COC5=O)O3)ccc1O	32303236	CQSNWXGNQFOKPO-LPVHPJMESA-N	358.346	1.227	30	1	FDEF	
N#Cc1cc(Cn2cncn2)ccc1-c1ccc(OS(N)(=O)=O)cc1	45392821	SEAXQWHZPMLSNT-UHFFFAOYSA-N	355.379	1.447	30	1	FDEF	
ON=C1CCN(C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	49111467	GILUFTNGIGIMQA-MRXNPFEDSA-N	351.357	1.370	30	1	FDEF	
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+](=O)c2ccccc2n1O	377845806	OGCXKIPMHSJUBM-UHFFFAOYSA-O	358.315	1.887	30	1	FDEF	
O=C(O)[C@H]1CN(CCON=C(c2ccccc2)c2ccccc2)CCN1	299867220	PYKWCBBLRLJECN-GOSISDBHSA-N	353.422	1.814	30	1	FDEF	
Cc1c2c(nn1C)[C@H]([C@H](C=O)c1ccnc3ccccc13)N[C@@H](C(=O)O)C2	962702564	BFFUJOORYVTJMY-NXHRZFHOSA-N	364.405	1.899	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C[C@@H](OC(=O)C=C(CO)CO)[C@@H]12	169354263	RMMGFKYHPDHKHL-XUJUPGROSA-N	362.422	1.984	30	1	FDEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@]1(CS)CC[C@H](OC)CC1	100821463	XVNMMQXJQJFAAW-TXPKVOOTSA-N	364.511	1.965	30	1	FDEF	
C=CCN(CC=C)C(=O)n1cnc(S(=O)(=O)[C@H]2C[C@@H]3CC[C@@H]2C3)n1	101209258	BWNVGBMCVXMNAV-MCIONIFRSA-N	350.444	1.883	30	1	FDEF	
C[C@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccc(O)cc1	28346447	QOWHZXHELQMBCT-IBGZPJMESA-N	361.361	1.931	30	1	FDEF	
C=C1CCC2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C[C@H]1O	2356545433	JQLIYZPDZGCDMT-FGTMMUONSA-N	364.394	1.751	30	1	FDEF	
CC(C)N(CCO)C[C@@H](O)CO/N=C(\Cl)c1nc2ccccc2o1	43073722	YUYHTINUBAXYJI-RILUTCLRSA-N	355.822	1.808	30	1	FDEF	
C#C[C@]1(O)[C@@H](O)C[C@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@H]3[C@@H](O)C[C@@]21C	238783616	KFHJMBNSYWZTFL-FXZCQDAKSA-N	358.434	1.563	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@@H](O)[C@@]1(C)CC[C@H]3O[C@@]3(C)[C@H]21	238747170	IVURTCGGYCNLQE-QELONOIGSA-N	362.422	1.911	30	1	FDEF	
C[C@](CCc1cc(-c2ccccc2F)on1)(C(=O)NO)S(C)(=O)=O	95555377	SIUYFAFARGZKKQ-HNNXBMFYSA-N	356.375	1.722	30	1	FDEF	
O=C1C=c2cc(C#CCNC(=O)Cc3ccc(Cl)cc3Cl)ncc2=N1	587891288	WTLDLXJKXKZDGV-UHFFFAOYSA-N	372.211	1.039	30	1	FDEF	
COC1=CC(=O)[C@H](O)[C@@H](C)[C@]12Oc1cc(OC)c(F)c(OC)c1C2=O	1772641711	MNOZPUZRKUFYAG-DKNUKLLMSA-N	352.314	1.267	30	1	FDEF	
C[C@@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O	13745884	YABBNBJGWCCRTE-SNPRPXQTSA-N	364.467	1.498	30	1	FDEF	
O=C[C@H](Cc1ccccc1)NC(=O)C1=NS(=O)(=O)c2ccccc2N1	13864489	XYABDANVMWFRCN-ZDUSSCGKSA-N	357.391	1.126	30	1	FDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@H](O)[C@H]3[C@@]4(C[C@H]4CC[C@@]3(C)C(=O)O)[C@@]2(O)C(=O)C1	2356402936	VMXWBYJIKIBRRH-CCLDAPAWSA-N	362.422	1.052	30	1	FDEF	
O=C1CC[C@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@@H]1O[C@@H]1[C@@H]3O	2356720338	XOTLUQABIWQMNK-OBKDMQGPSA-N	352.342	1.841	30	1	FDEF	
COC1=C[C@@H](C(=O)NCCNC(C)=O)[C@@H](C)[C@@H](c2ccccc2)CC1=O	169361936	UBHCIKLQTALFOQ-RRQGHBQHSA-N	358.438	1.778	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	169372747	NHJUGASJCCCIPS-HFIIQJISSA-N	364.394	1.333	30	1	FDEF	
C[S@@+](CCCCc1ccccc1)CC(P(=O)(O)O)P(=O)(O)O	28862402	AHAAXNKKMANTQS-JOCHJYFZSA-O	369.336	1.939	30	1	FDEF	
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C=C[C@@]14O[C@H]4C(=O)N3CCC2	15217680	POQQNJBRHJXAIN-KGUHOSCRSA-N	357.406	1.800	30	1	FDEF	
CC[C@H](C)[C@H](O)[C@](C)(O)C=CC1=CC2=CC(=O)[C@](C)(O)[C@H](O)C2=CO1	2356617485	GDCDTBPQODJWHC-RNTHYAPCSA-N	350.411	1.120	30	1	FDEF	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\C[C@@H](C)OC2=O	140145012	NEQZWEXWOFPKOT-DDHWEWCSSA-N	362.378	1.600	30	1	FDEF	
CC(=O)OC[C@]12CCC=C(C)C(=O)C[C@]3(C[C@@H]1O2)O[C@]3(C)COC(C)=O	2356488152	AMWPKNFYPSSNCJ-WJFTUGDTSA-N	366.410	1.867	30	1	FDEF	
C=C[C@]1(CO)C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)COC(C)=O	2356565020	LUQNMMVGPBWPCJ-BRFLTPSNSA-N	364.394	1.320	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)[C@H](O)CC[C@@](C)(O)[C@@H]21	2356631959	AUEFVUZSTJEROQ-KGNKMYHKSA-N	364.438	1.894	30	1	FDEF	
N/C(=N\O)c1ccc(OCCCCCOc2ccc(/C(N)=N\O)cn2)nc1	43019377	UUBXQHWVGWYONB-UHFFFAOYSA-N	374.401	1.294	30	1	FDEF	
COc1ccccc1C=NN=C(N)C(N)=NN=Cc1ccccc1OC	253917061	DGBQPAHBQZCXFP-UHFFFAOYSA-N	352.398	1.786	30	3	FDEF	
CN(C)c1ccc(/C=C/C(=O)[C@]2(CCN3CCOCC3)CCOC2=O)cc1	299831041	HZIHABKMBKEFKY-FERLCFGISA-N	372.465	1.991	30	1	FDEF	
C[C@@]1(c2ccc(C#N)nc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O	1857593079	ORHLRQOHHWVKKF-SFHVURJKSA-N	370.315	1.881	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]1(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	100782707	RKDWVYHBXWADKI-BFQVPEILSA-N	364.438	1.902	30	1	FDEF	endogenous,in-man
C=C(C)[C@@H]1CCC2=C[C@H](C[C@@]3(C)O[C@@H]3[C@]3(O)C=C(C)C(=O)[C@H]1O3)OC2=O	29042240	SMFDDGNKJZPWQS-HOWIIGCRSA-N	360.406	1.975	30	1	FDEF	
CCC=CC=CC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](O)(Cc1ccccc1)[C@H]2O	2356711701	QLKGRMRPKQNCRR-HLAWJBBLSA-N	369.417	1.543	30	1	FDEF	
CC(C)C1=CC(=O)[C@]2(C)CC[C@]3(C)[C@H](C[C@H]4O[C@@]3(O)[C@H](O)[C@H]4CO)[C@H]12	2356860227	UCYNWENJOAGKGU-QRIZHPKHSA-N	350.455	1.651	30	1	FDEF	
COC1=C(OC)[C@H]2[C@@H]3Cc4ccc(O)c(OC)c4[C@]2(CCN3C)CC1=O	238768539	OYKQTLWOKPWOOG-KRYHZZBUSA-N	359.422	1.992	30	1	FDEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3CNCCO3)cc2)cc1	1772576168	RRHRRYYDUYYNPP-VQTJNVASSA-N	360.417	1.765	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CO)C[C@]1(C)CCC[C@@H](C=O)[C@H]21	2356418946	BNAYXWOBLADIAF-PUYHPIDMSA-N	350.411	1.650	30	1	FDEF	
CC(=O)OC[C@]12CC[C@@H]3[C@H](C=C(C)[C@H](OC(C)=O)[C@H](O)[C@@H]1O2)C3(C)C	2356527749	ISKWCIOBLSJVHG-QMFOTSBISA-N	352.427	1.992	30	1	FDEF	
CO[C@]12CC(O)=C(O)C(=O)[C@@]1(C)c1c(O)c(C)c(O)c(C(C)=O)c1O2	2356703703	PRWCFZQESOJZPH-SJORKVTESA-N	350.323	1.902	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(-c2cn(C3CC3)nn2)cc1	1911578382	VUGKHYHONIAMNZ-IRXDYDNUSA-N	350.426	1.664	30	1	FDEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](C#N)N(C(=O)CN2CCOCC2)[C@@H]1CO	95869273	IHVCVTUFPWZREJ-CAGVRXPUSA-N	355.438	1.231	30	1	FDEF	
CC(=O)ONC(=C\Br)/C(=C/Br)NOC(C)=O	957560920	UTJYTCNCWACYLI-VHOZIDCHSA-N	357.986	1.594	30	1	FDEF	
CC1(C)CC[C@H](O)[C@]2(C)C3=C(C(=O)[C@](C)([C@H](O)CO)CC3)[C@@H](O)C[C@@H]12	2356540437	XSYFWZJKXGYNTC-IOKXVFATSA-N	352.471	1.573	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](OC(=O)C(C)=CC)CC[C@@]3(CO3)[C@@H]21	2356542871	BEVMEUWEAZHWFW-KGNKMYHKSA-N	362.422	1.912	30	1	FDEF	
Cc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1Br	28704387	ZYKKIXLKKTZKHV-PWSUYJOCSA-N	350.172	1.531	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)C[C@H](O)[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	238774552	ZWJXUWIAGJLWCY-HSBBWFQZSA-N	368.426	1.153	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C/C)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@@H](O)C[C@@H]1O	299808778	SDFKKMBWIQKUOQ-ZDTMVBDCSA-N	362.422	1.980	30	1	FDEF	
CC(=O)O[C@@H]1C[C@H]2C[C@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]1N2C	299807605	VWLYBAPMGHPDLB-YALNPMBYSA-N	353.440	1.867	30	1	FDEF	
C[C@@H]1CC=C[C@H](O)[C@H](O)CC[C@H]2O[C@@H]2c2cc(O)cc(O)c2C(=O)O1	2356493978	NIYNEOZUYHJSJS-ISLXIECRSA-N	350.367	1.545	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)C(C)=CC)[C@H]12)O3	2356607143	BMVJFNLJSZHNNS-DOHHPOSVSA-N	374.389	1.527	30	1	FDEF	
CC(C)C[C@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)NCC#N	82061316	HKPLVQFKCVTCTJ-SFHVURJKSA-N	371.485	1.223	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@@]12CO[C@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	238773313	WZYJEEIAFBHYJS-AJWQWLPASA-N	362.422	1.195	30	1	FDEF	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2cc(C)c(C#N)cc21	219000558	ZYWNTIVOMFMRMA-NVXWUHKLSA-N	370.497	1.800	30	1	FDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]1(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	85800241	RKDWVYHBXWADKI-KLQHGHRJSA-N	364.438	1.902	30	1	FDEF	in-man
C=C1[C@H](O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	230104203	TVHWJBUVLOSPPI-CJUAFTJESA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
C=C1C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]2[C@@H](/C=C(/C)[C@H]3C[C@@H]13)OC(=O)[C@@H]2C	525914842	UTGJUGKMVUPHSS-MVFDCGBCSA-N	362.422	1.529	30	1	FDEF	biogenic
C[C@H]1CC=C[C@@H](O)[C@@H](O)CCC(=NO)Cc2cc(O)cc(O)c2C(=O)O1	299816463	AQIHADOWQLMUNV-VQISRLSMSA-N	365.382	1.478	30	1	FDEF	
C=C1CC[C@@H]2[C@](C)(C[C@H](O)[C@H](O)[C@@]2(C)CO)[C@H]1CCC1=CC(=O)OC1	85933288	QCWTZTATBZVMCV-XLQBFBSWSA-N	350.455	1.963	30	1	FDEF	biogenic
CO[C@@H]1Oc2ccccc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O	653851668	VGOFKXDIEPLVHO-DPCFLFMUSA-N	360.391	1.878	30	1	FDEF	
NS(=O)(=O)c1ccc(NC(=O)/C(Cl)=N/Nc2ccccc2)cc1	1857561303	GPSWNOYIICWKDE-UYRXBGFRSA-N	352.803	1.937	30	1	FDEF	
CCn1c(=O)/c(=C\Nc2ccccc2)s/c1=C(/C#N)C(=O)N1CCCC1	101204587	SUQKLEASBBZJQK-MDANOKLJSA-N	368.462	1.076	30	1	FDEF	
COCCCNc1ncc(C(=O)NCCOC)c(-c2ccc(C#N)cc2)n1	82158849	KDISGYFGOLZHTG-UHFFFAOYSA-N	369.425	1.840	30	1	FDEF	
CCCCCc1ccc(C#Cc2nc(C(N)=O)n(COCCO)n2)cc1	45303264	RYYLIGIPKSLWEO-UHFFFAOYSA-N	356.426	1.476	30	1	FDEF	
CCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CCOC)cc3)[C@@H]2C1	95875208	VBJBTCHVRYCARW-VWPQPMDRSA-N	370.493	1.846	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](O)[C@]3(C)[C@@H](OC(C)=O)[C@H]12	238759392	JXEGMONJOSAULB-GSFCGKPCSA-N	366.410	1.375	30	1	FDEF	
O=C(CCCCCNC(=O)[C@H](Cc1ccccc1)N1CCCC1=O)NO	13818779	OGGQZNLSPBIWQO-INIZCTEOSA-N	361.442	1.402	30	1	FDEF	
O=C(CS(=O)(=O)N1CC(Oc2ccc(-c3ccccc3)cc2)C1)NO	28970082	RNRPMRLNLCZHAR-UHFFFAOYSA-N	362.407	1.252	30	1	FDEF	
C=C(C(=O)O[C@@H]1C=C(C)C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@@H]31)O2)[C@H](C)O	2356603477	IIUNTHCAPVZAJW-RCWVKNBDSA-N	374.389	1.525	30	1	FDEF	
O=C(/C=C/c1ccccc1)N[C@H](CC(=O)Nc1ccccc1)C(=O)NO	45353036	UDUDMUCZVMGCCP-LPQFERQCSA-N	353.378	1.719	30	1	FDEF	
O=C(CCCCCNC(=O)NC(=O)c1ccc(-c2cncnc2)cc1)NO	49050116	UTTBZVIOMLTFET-UHFFFAOYSA-N	371.397	1.649	30	1	FDEF	
C=C(CCNC)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=N)NC)[C@H]2C1	85549810	LSSDGVDKBRWHLF-HROONELDSA-N	366.550	1.594	30	1	FDEF	biogenic,in-vitro
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@H]3O	257423729	GDUDOACZUAVXMK-LVVMLOCMSA-N	350.455	1.953	30	1	FDEF	endogenous,in-man
COc1ccc(Cl)cc1C#Cc1cnn(C)c1C(=O)N1CCNCC1	587902301	CEFVORHURDRGPE-UHFFFAOYSA-N	358.829	1.527	30	1	FDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)C	13779288	ONJBMYIEKPLUOX-WBVHZDCISA-N	363.458	1.408	30	1	FDEF	
C=C1C(=O)O[C@H]2C=C(C)[C@@H](O)C[C@@H](O)C(C)=C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	1857628169	ABJWHYSCCHJFPV-HPCUIXIASA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@@H]12	2356450960	PHMGTWLYHMQYHV-FXXCCUJSSA-N	358.390	1.798	30	1	FDEF	
CCCCCC=CC1=C(CO)C(=O)C[C@@](O)(CC=C(C)C(=O)O)[C@H]1O	2356595821	URCJGSIEVALIMC-HKUYNNGSSA-N	352.427	1.898	30	1	FDEF	
CC=CC=CC(=O)O[C@@H]1CC[C@@H]2O[C@@H]2[C@H](O)[C@H](O)[C@@H](CCC)OC1=O	2356722880	SHDFNLHXMKWTEL-DCKPPDLLSA-N	354.399	1.025	30	1	FDEF	
CN(C)CCCn1c(=O)c(C#N)nn(-c2cccc(C(F)(F)F)c2)c1=O	49015691	WWDWYXJGHLKGIX-UHFFFAOYSA-N	367.331	1.236	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(CO)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	238748041	PQZBSYGUPVOZNQ-VRHUCSOJSA-N	358.390	1.800	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)[C@@H]3[C@H](C)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]12	95884446	AECULMKGNBGPKV-TVFCKYMXSA-N	360.406	1.734	30	1	FDEF	
C=C[C@]1(C)C=C2[C@@H](O)[C@H](O)[C@H]3[C@@](C)(C(=O)O)CC[C@H]4C[C@]43[C@@]2(O)C(=O)C1	238788957	VMXWBYJIKIBRRH-KPUXXOKNSA-N	362.422	1.052	30	1	FDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H](O)[C@@H]3O	257423731	GDUDOACZUAVXMK-UUCILADCSA-N	350.455	1.953	30	1	FDEF	endogenous,in-man
Cc1ccc(S(=O)(=O)NN/C=C2/C=CC(=O)C(O)=C2)cc1[N+](=O)[O-]	13119115	DBUCEMSLFTYRCF-NTMALXAHSA-N	351.340	1.151	30	3	FDEF	
C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C/C=C1\C(=O)OC[C@@H]1O	13813154	BOJKULTULYSRAS-RPLCSKFPSA-N	350.455	1.963	30	1	FDEF	
CC(=O)O[C@H](C#N)CC(C)(C)/[N+]([O-])=[N+](\[O-])C(C)(C)C[C@H](C#N)OC(C)=O	1651341	SPALPLVMFXBGCP-GLAOQKLNSA-N	368.390	1.707	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(CO)C[C@H](OC(C)=O)[C@@H]12	253723851	XFZPJBLGAHKFAT-RCCFBDPRSA-N	364.394	1.608	30	1	FDEF	
C=C(/C=C/[C@@H]1[C@@](C)(O)[C@@H](O)[C@@H](O)[C@H]2C(C)(C)CCC[C@]21C)[C@@H](O)CO	100778731	VJXXTZUXTRIHAZ-PWWVNQMUSA-N	354.487	1.387	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)/C=C\[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	299844231	QUQPZVOBOIBITF-GTROEOFZSA-N	362.422	1.980	30	1	FDEF	
CC(C)=C[C@@H]1O[C@]23C(=O)C=CC(=O)[C@]24O[C@@H]4[C@@H]2[C@H](CC[C@@]2(C)O)[C@@]3(C)C1=O	2356382555	FSOHFGAQOZQURA-CRINYWMXSA-N	372.417	1.302	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H](O)C1=CCOC1=O	238776347	KHQNSSJNIXVKMK-WRPXMVFYSA-N	350.455	1.963	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)/C(=C/C)CO)[C@H]12	15059210	KOGNLNRVSGSMIV-UQIYLIDBSA-N	362.422	1.984	30	1	FDEF	
C[C@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)F	10450338	DMOSKQSAXOUGKB-SSDOTTSWSA-N	360.741	1.886	30	1	FDEF	
O=C1C=C(c2cccc3c2C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CCC1	28862629	IEHJOSWKDBJKPL-AWEZNQCLSA-N	352.346	1.224	30	1	FDEF	
CC(=O)Nc1ccc(S(=O)(=O)[C@@H](C)/C=C(C)/C=C/C(=O)NO)cc1	66112322	LQFNSPSSRJFWLV-WALQBCQJSA-N	352.412	1.815	30	1	FDEF	
C=C1[C@H](O)[C@]23C[C@H]1[C@@H]1O[C@H]1[C@H]2[C@]12CO[C@@H](O)[C@H]1C(C)(C)CC[C@H]2OC3=O	2356529241	ZDFHFNJMFWEISA-MXVCPZRTSA-N	362.422	1.004	30	1	FDEF	
CC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@@H]3C=C4C(=O)C[C@@H](C[C@H](O)C[C@@H]3C=C[C@@H]21)OC4=O	2356579010	NQXQKOWVFXXLJS-DYRXKJFGSA-N	374.433	1.958	30	1	FDEF	
COc1cccc(N2CCN(CCNCC(=O)N3CCC[C@H]3C#N)C2=O)c1	43076284	ZCOLAHOWUNFNEO-INIZCTEOSA-N	371.441	1.041	30	1	FDEF	
NC(N)=NC(=O)c1nc(Cl)c(Oc2ccc3cccnc3c2)nc1N	40877571	IMTHMXPBYOAUFA-UHFFFAOYSA-N	357.761	1.466	30	1	FDEF	
C[C@@H]1C(O)=C2C(=O)N[C@H](Cc3ccc(cc3)OC[C@H]3O[C@@H]3CC[C@H]1O)C2=O	1857742481	VTJGYKOVEXOBKN-JMDOCYRQSA-N	373.405	1.046	30	1	FDEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(=O)C(C)=CC)C(C)(C)C[C@@H]3[C@H](C)[C@@H](O)C2=O	2356322747	ANJDZXQPUCYVPM-KGBWTUQSSA-N	364.438	1.547	30	1	FDEF	
C[C@@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	26478280	YSFYVNRABGRTNY-KWCYVHTRSA-N	350.440	1.108	30	1	FDEF	
CCOC(=O)N1CC[C@]2(CC(=O)c3cc(/C=C/C(=O)NO)ccc3O2)C1	116484314	CAIHRXBWGXOBRQ-JXTAAOLFSA-N	360.366	1.771	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=CCO)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)C	2356661891	UJLQALWIOWWORR-DRCYAFTPSA-N	362.422	1.695	30	1	FDEF	
C=C(C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C)[C@@H](C)O	35791481	WFHQGSWLRAMECY-XTXNPLLISA-N	362.422	1.814	30	1	FDEF	
CCc1ncnc(N2CCc3ncncc3C2)c1C#Cc1ccc(N)nc1	148816113	MUHJYVCZSTWFQL-UHFFFAOYSA-N	357.421	1.769	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\CO)[C@]3(O)CC[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	238787434	SSPTWKWBHXIOBY-NTFXOVQQSA-N	366.410	1.232	30	1	FDEF	
N#Cc1cc(Br)c2nc(-c3cc(S(N)(=O)=O)c[nH]3)[nH]c2c1	586930742	WYMOIKXWBGMXDG-UHFFFAOYSA-N	366.200	1.840	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@H]12	2356409421	ILHXFEFUBORMRT-ZKXLYKBJSA-N	362.422	1.980	30	1	FDEF	
C[C@H]1CN1C1=C(N2CCCC2)C(=O)C(N2C[C@@H]2C)=C(N2CCCC2)C1=O	101336079	WRPYBPVMOFFOAQ-UDVYUIINSA-N	356.470	1.161	30	1	FDEF	
C=C(C)[C@@H](O)CC/C(C)=C/CN(CCC[C@@H](C(=O)O)[N+](C)(C)C)C(=N)N	103241335	AKACXVQTFMNJJA-JBAYFQIUSA-O	369.530	1.785	30	1	FDEF	
COC(=O)[C@@]1(O)C(c2ccc(O)cc2)=C(O)C(=O)[C@@H]1c1ccc(O)cc1	2356849140	PSZQAADQIISAEV-LIRRHRJNSA-N	356.330	1.638	30	1	FDEF	
COC1=C[C@H](C(=O)NCCNC(C)=O)[C@H](C)[C@@H](c2ccccc2)CC1=O	36381824	UBHCIKLQTALFOQ-COXVUDFISA-N	358.438	1.778	30	3	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(C)=O)[C@]1(C)C(=O)C=C[C@H]1[C@H](C)[C@H]2OC(C)=O	238744300	HASLHYVOAVRCIX-CPEIQRQTSA-N	362.378	1.359	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(\COC(C)=O)C[C@H](OC(C)=O)[C@@H]12	238737157	WXJRUJMVUYACEN-FPIBAHAOSA-N	364.394	1.608	30	1	FDEF	
CC(C)[C@@H]1CC[C@@]23C[C@@H]4[C@]5(O[C@H]5[C@H](O)[C@]4(C)O)[C@]2(C)C(=O)[C@@H](O)[C@@]13C	238775077	PRLSSNLHDXJWNM-HFMIFIEHSA-N	350.455	1.278	30	1	FDEF	
N#Cc1ccc(CSc2nnc(NC(=O)[C@H]3CCC(=O)NN3)s2)cc1	618012740	VGIPTNWBKMODCT-LLVKDONJSA-N	374.451	1.424	30	1	FDEF	
CC(C)(Oc1ccc(C(N)=O)cc1)C(=O)N(CCC#N)C[C@H]1CCCO1	299851087	FAIFPSZGPOSSAA-MRXNPFEDSA-N	359.426	1.864	30	1	FDEF	
C=CCN1C(=O)C[C@]2(C1=O)C(=O)N(CCCC(=O)O)c1ccc(F)cc12	14976561	UPVDJCOHQYEWCL-GOSISDBHSA-N	360.341	1.220	30	1	FDEF	
CCCCc1ccc(C#Cc2nc(C(N)=O)nn2COCCCO)cc1	64540676	XDJCXDNUTLJYCM-UHFFFAOYSA-N	356.426	1.476	30	1	FDEF	
Cc1nc(N2CCC(Cc3ccccc3)CC2)c(C#N)c(=O)n1CC(=O)O	26741004	WEWFWLYBCKAIQR-UHFFFAOYSA-N	366.421	1.967	30	1	FDEF	
COC(OC)[C@]1(C)O[C@]12C[C@]1(C)C(=CC2=O)[C@@H]2O[C@@H]2[C@H](OC(C)=O)[C@@H]1C	2356786595	AYIBGCBSOAOJOZ-VUGMSOBHSA-N	366.410	1.387	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@](C)(CC[C@H]12)[C@H](O)C[C@H](OC(=O)[C@H](C)CC)[C@]3(C)O	2356434441	RDUFWRJKBOIRBE-NBMQBGFTSA-N	366.454	1.974	30	1	FDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ncccc3Cl)C[C@@H]21	100079482	OPTHPRBYCHFAIR-VGBQHSPPSA-N	363.824	1.222	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CCO)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]1C(=C)CO	2356660908	VKSVJJJVFPRTAL-CLTKYUOCSA-N	364.438	1.775	30	1	FDEF	
C[C@@](O)(C#Cc1ccc2c(c1)-n1nc(C(N)=O)cc1C(F)(F)CO2)CF	219459607	KRVHSHMKCCMCOY-MRXNPFEDSA-N	365.311	1.527	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@]2(C)O[C@@]13C(=C)C(=O)O[C@@H]3[C@H]1O[C@]1(C)CCC2=O	238735757	PZUBISRIRJAKON-SBECISRQSA-N	362.378	1.394	30	1	FDEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C)C(CN)=CC2=O)N1	587759602	GZUGOQAFCQISAN-JDNHERCYSA-N	368.250	1.675	30	1	FDEF	
CN(Cc1nc2cncc([N+](=O)[O-])c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586928720	HYABBBSGMYIKKY-UHFFFAOYSA-N	372.366	1.558	30	1	FDEF	
C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@H](O)CC(=O)NO)[C@H]2[C@@H](O)C1	1772570344	PLYKRCBJAXCYME-NGZPNHDTSA-N	353.459	1.539	30	1	FDEF	
NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncsc4c32)cc1	13470480	WZAQPWKZSBDCHK-UHFFFAOYSA-N	373.419	1.712	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@H](O)C=C[C@H](C)C[C@@H]2OC(=O)C(=C)[C@H]21	2356450850	KVLMLWOPQQHTJN-VHXBETNISA-N	350.411	1.670	30	1	FDEF	
CC(=O)NC[C@H]1CN(c2ccc(N3C[C@@H]4[C@@H](C#N)[C@@H]4C3)c(F)c2)C(=O)O1	100657856	BJTYFSSXCIETEG-ZQDZILKHSA-N	358.373	1.493	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(COC3=O)[C@@H]2CC[C@@]3(C)CO[C@H](O2)[C@@H]13	103568348	JWBVQJZXSQDXKU-DOAWMXAISA-N	360.406	1.213	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H]1[C@@](C)([C@@H]2O)[C@H]2CC[C@@]1(C)O2	2356687750	ZXMKKIYUEKMZHT-JNELMLQFSA-N	362.422	1.911	30	1	FDEF	
CC(O)=C1C(=O)[C@@H]2[C@@H]3[C@@H]4C(=O)N(C)c5cccc(c54)C[C@H]3C(C)(C)N2C1=O	2356723274	CSDOXCPMZIXYPE-BEMMVCDISA-N	366.417	1.939	30	1	FDEF	
CNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	103524842	MTGUWSDQQBSFTJ-DWPFRNKMSA-N	373.453	1.497	30	1	FDEF	biogenic,in-vitro
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2C[C@@]2(C)OC(=CC2=O)C(=C)[C@H]1O	2356432544	DTBCAXUURQBSJO-XMFUBXPQSA-N	360.362	1.135	30	1	FDEF	
COC1=C(c2ccc(O)cc2)C(=O)[C@]2(O)O[C@@]2(c2ccc(OC)cc2)C1=O	2356448328	ZPMGXRIYTXFROK-PMACEKPBSA-N	368.341	1.524	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C[C@H]12)C(COC(=O)C(C)=CC)=C[C@H](O)[C@H](O)[C@@H]3C	2356543829	YVDBKTVQNUZVLM-PZZKISPXSA-N	362.422	1.672	30	1	FDEF	
NS(=O)(=O)c1ccc(N/N=C/c2coc3cc(O)ccc3c2=O)cc1	1772656120	CAAXAHOHGUMCAP-QGMBQPNBSA-N	359.363	1.592	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C=C(CO)CO)[C@@H]12	253639796	RMMGFKYHPDHKHL-ZHALLVOQSA-N	362.422	1.984	30	1	FDEF	
N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21	4238354	DJYLXKUBAYBXTC-UHFFFAOYSA-N	361.409	1.177	30	1	FDEF	
CC(=O)/C(=N/Nc1ccc2c(=O)cc(C)oc2c1)N1CCN(CCO)CC1	103005561	LLMAJIJFBKGPOS-VZCXRCSSSA-N	372.425	1.026	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@]1(C)[C@H](O)CC=C(C)[C@@H]21	2356451322	BMZQSJPEGUQSCC-PVZJGROWSA-N	362.422	1.672	30	1	FDEF	
CN(CCCNC(=O)[C@H](Cc1ccccc1)C(=O)NO)c1ccccc1	35270472	SUVYEXLYYNZZGT-SFHVURJKSA-N	355.438	1.993	30	1	FDEF	
CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC3(O)CCCC3)nc21	96168452	VPAZVXLDZZHJKU-UHFFFAOYSA-N	354.410	1.015	30	1	FDEF	
C[C@@H]1CO[C@@H]2C3=C(C(=O)C=CC3=O)[C@@H]3OC(=O)[C@@H]4C[C@@H]5CC[C@@H]1[C@@H]5[C@@H]2[C@@H]43	256457370	SBDBJWBHRZQCQD-UGZRCSTISA-N	354.402	1.860	30	1	FDEF	
C#CCOc1ccc2c(c1)n1ncc(I)c1[nH][n+]2=O	377797801	QOIFUXBDJVFPRL-UHFFFAOYSA-N	367.126	1.347	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CC=C[C@@](C(=O)O)(C(=O)O1)[C@H]2[C@H]3C(=O)O	100778404	OCSSJFLGODGXOU-MONBTQTDSA-N	360.362	1.121	30	1	FDEF	endogenous,in-man
CC(=O)O[C@@H]1C#C/C=C\C#CC[C@H]2C(=O)N(C(=O)NCc3ccccc3)[C@H]12	29062671	AODBKUNLJLLZHM-HFZBTABESA-N	362.385	1.622	30	1	FDEF	
CCO[C@H]1O[C@@H](OCC)C2=C(CO)C(=O)CC2=C1COC(=O)CC(C)C	2356722576	KUCPEGRFGJINTH-RBUKOAKNSA-N	368.426	1.889	30	1	FDEF	
C=C1[C@H]2C[C@@H]3OC(=O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@](C2)([C@@H]3[C@]54CO)[C@@H]1O	2356768633	PONGDSBWCAFNBO-DILSFSFJSA-N	362.422	1.195	30	1	FDEF	
COc1cc(OCc2nc3nc(C#N)c(C#N)nc3[nH]2)ccc1[N+](=O)[O-]	587262131	OYECEVAGSGEASC-UHFFFAOYSA-N	351.282	1.592	30	1	FDEF	
CNc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)n1	587880844	BAKMNYWVWOMABW-UHFFFAOYSA-N	365.220	2.241	30	1	FDEF	
COc1ccc(Cl)cc1C#Cc1ccc(S(=O)(=O)NCCN)cc1	587918496	UONFTANWULQCNM-UHFFFAOYSA-N	364.854	1.985	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@H](O)[C@]21C	2356331890	UZRWQWPUZUYWAB-FYGGWOFXSA-N	364.438	1.990	30	1	FDEF	
O=C(CCCCCCNS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)NO	222919220	JBZVEHXMDKOJQR-UHFFFAOYSA-N	369.443	1.306	30	1	FDEF	
Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2F)c(C)c1	13804328	DPCQLTDGWNBFGS-UHFFFAOYSA-O	352.411	1.325	30	1	FDEF	
COC(=O)[C@]1(O)C(=O)[C@]2(CC=C(C)C)C[C@H](O)C(C)(C)OC2=C1C(C)=O	1857583535	ZQRQLDLOXZSDNY-GESALYCCSA-N	366.410	1.219	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C=C2CC[C@@H]3O[C@@]3(C[C@@H]3OC(=O)C(=C)[C@@H]31)[C@H](O)OC2	2356477817	JESBWCSVEJQENS-RJGGYNTPSA-N	362.378	1.169	30	1	FDEF	
CCCCC#Cc1nc(NC2CC2)c2ncn([C@H]3[C@H](O)[C@H](O)[C@@H]4C[C@@H]43)c2n1	103248052	FFXLBWBFFVZMAF-NFIDOXACSA-N	367.453	1.855	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C3C(=O)O[C@@H]3[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H]12	2356660960	WRTAOKRTHZOKQC-JXQUTPRNSA-N	374.389	1.765	30	1	FDEF	
C[C@@H]1C2=C3[C@@H]4[C@H](OC(=O)N4CC[C@@H]3[C@]3(C=CC4=C3C(=O)CCN4)[C@H]1C)[C@@H]2O	2356790462	FPMLMLWLMAKFIJ-RBTJHRELSA-N	368.433	1.525	30	1	FDEF	
C=CCN1C(=O)[C@@H]2CN(C(=O)CC3(CC(=O)O)CCCC3)CCN2C1=O	5434222	GONWBTWINAFZOJ-ZDUSSCGKSA-N	363.414	1.073	30	1	FDEF	biogenic
CCCCCCCCCCC[C@H](O)[C@H]1C(=O)O[C@@H](C(=O)O)[C@]1(O)C(=O)O	137129031	CBKUHGBCDSGBHV-NUXNZHGMSA-N	374.430	1.710	30	1	FDEF	
CN1C(=O)/C(=N\c2ccc(S(N)(=O)=O)cc2)c2cc([N+](=O)[O-])ccc21	653723989	YUTOWHVJOWFFPO-VKAVYKQESA-N	360.351	1.339	30	1	FDEF	
Cc1ccccc1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1	1857578745	DRSPOFHFFGNEDL-AWEZNQCLSA-N	360.418	1.295	30	1	FDEF	
C/N=C(/NC#N)NCCCCn1nc(-c2ccc(Cl)cc2)ccc1=O	27298822	GDRYCNPQHVKJQH-UHFFFAOYSA-N	358.833	1.990	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@H](OC(=O)C(=CC)CO)[C@@H]12	2356759329	DTSKIDAIGJZSRS-SQNIBIBYSA-N	362.422	1.984	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)[C@H](C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@@H]12	2356819466	FBWFHGQZIPHZBF-KWSVZAMPSA-N	362.378	1.215	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H](OC(=O)C=C(C)C)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O	238739683	CIHQGRGFXSCHSD-SMXKLBMPSA-N	364.438	1.894	30	1	FDEF	biogenic
CC1=C2C(=O)[C@H](C(C)C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@](C)(O)[C@]2(O)CC1	96085843	IKMKRVIHSCZYGK-LALHSKTOSA-N	366.454	1.913	30	1	FDEF	
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C=O)C(C)(C)C	1772648292	DFSGZTKGZSLNEC-SOUVJXGZSA-N	350.415	1.044	30	1	FDEF	
CC(C)=C[C@@H]1O[C@]23C(=O)[C@@H]4O[C@@H]4C(=O)C2=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@]3(C)C1=O	2356424775	VHUQMNTVPSYOHV-HWQQVEMLSA-N	372.417	1.302	30	1	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N/OC)CC[C@@]3(O)[C@H]1C5	100802888	HFDZDYNBYLFBHD-FFRWBCHPSA-N	356.422	1.735	30	1	FDEF	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)O[C@H]2CC[C@@]4(C)CO[C@@H]5OC[C@]23[C@H]54)[C@@H]1O	70450910	PADYQJTWJTWLFC-MJSOFZEKSA-N	362.422	1.005	30	1	FDEF	biogenic,in-vitro
NC(N)=NC(=O)c1nc(Cl)c(NC[C@H]2CCc3ccccc3C2)nc1N	40875913	OHZIGBOMRMYJOE-VIFPVBQESA-N	373.848	1.343	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O[C@H]1O)[C@H]2[C@@H]3C(=O)O	238740794	GFEIVLLXVCBXOQ-ORPYNVARSA-N	362.422	1.846	30	1	FDEF	
C[S@@](=O)C[C@H](NC(=O)c1cccc(-c2ccccc2)c1)C(=O)NCC#N	621429217	FVLQWZFXGUJYEG-MRDQGFSESA-N	369.446	1.470	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C\C)[C@@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@H](O)C[C@@H]1O	14808649	SDFKKMBWIQKUOQ-ZDXGVPQWSA-N	362.422	1.980	30	1	FDEF	endogenous,in-man
Cc1c(-n2c(O)c3n(c2=O)CC[C@H]3O)ccc(C#N)c1Br	169719910	UHEDQSOVHURSPN-SNVBAGLBSA-N	350.172	1.724	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/COC(C)=O)CC[C@H](OCC)C3=C[C@@H](OC3=O)[C@@H]12	29134332	IAHRRUNNPWEGOH-OLCBPSIMSA-N	362.378	1.624	30	1	FDEF	
CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(NC)cc2)cc1	225148056	IEZMPLPVAUZXQX-MRXNPFEDSA-N	370.409	1.087	30	1	FDEF	
CC(C)=CCC1=C[C@](O)(C(=O)O[C@@H]2C[C@@H]3CC[C@H](C2)N3C)[C@H](O)CC1=O	238743923	YNZLEIVXMIJPPH-CVZQNNRQSA-N	363.454	1.502	30	1	FDEF	
C=C1[C@@H]2C[C@H](O)[C@@H]3[C@@](C2)([C@@H]1O)[C@@]1(O)C[C@@H]2C(C)(C)CC[C@H](O)[C@@]32CO1	95913469	WHHSSDYRQKSNGZ-UGKYXKNWSA-N	350.455	1.197	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)C[C@@H](O)C(=C)C[C@H](OC(=O)/C(C)=C\C)[C@H]12	257539235	SDFKKMBWIQKUOQ-REDWMEOUSA-N	362.422	1.980	30	1	FDEF	endogenous,in-man
C[C@]12C[C@@H]3O[C@@]34[C@H](CCC3=CC(=O)C=C[C@@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	254003323	WQMGIEOKPKMWEY-MAWUUKHOSA-N	358.434	1.718	30	3	FDEF	
CC(C)c1nn(C)c2c1[C@@]1(NCC2)c2ccccc2OC(=O)[C@@H]1[N+](=O)[O-]	962914334	FKXDQFPVYQQPKZ-WMZOPIPTSA-N	356.382	1.497	30	1	FDEF	
CC(C)[C@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO	10450324	VSJBIWYXNLUPIE-VIFPVBQESA-N	362.276	1.190	30	1	FDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12[C@@H]([C@@H](O)O[C@H]1O)C(C)(C)CC[C@H]2OC3=O	2356557798	CDHUCTWJQVFJAT-TZFQOPHBSA-N	362.422	1.543	30	1	FDEF	
CCC=CC=C[C@]1(C)OC(=O)C(C(=O)C[C@@H](C)OC[C@H](O)CO)=C1OC	2356698983	YNONGLMOVOSLCU-LPMFXHHGSA-N	368.426	1.442	30	1	FDEF	
COC(=O)[C@]1(O)C(c2ccc(O)cc2)=C(O)C(=O)[C@H]1c1ccc(O)cc1	2356849137	PSZQAADQIISAEV-AUUYWEPGSA-N	356.330	1.638	30	1	FDEF	
N#CCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	143059241	QPMSMEGRSPIYCY-HNNXBMFYSA-N	369.377	1.163	30	1	FDEF	
C/C=C(/C)C(=O)O[C@@H]1[C@H]2[C@H](OC(=O)[C@@H]2C)[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	238780490	NOASRRBRAULRFQ-AIVLBRSYSA-N	362.422	1.814	30	1	FDEF	
O=c1nc(O)c(/C=N\CCN2CCCCC2)c(O)n1-c1ccc(F)cc1	1779595615	JYTDDFDPSVEIIK-NDENLUEZSA-N	360.389	1.688	30	1	FDEF	
CCCCCN/C(N)=N/N=C/c1c[nH]c2ccc(NS(C)(=O)=O)cc12	13741867	JPVAMXGMEIIYIU-RGVLZGJSSA-N	364.475	1.968	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@]3(O)N=C(C)O[C@H]3[C@]2(C)[C@@]12CO2	169360525	VPAFCFZXLOFBST-RRGAYKJSSA-N	363.410	1.338	30	1	FDEF	
Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@H]1NS(=O)(=O)c1ccc(C#N)cc1	2356287078	YEHILDDEGPNFKY-CADBVGFASA-N	372.446	1.423	30	1	FDEF	
CC(C)C[C@@H]1NC(=O)[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)NC1=O	28634976	WTMYERKRMGVSLQ-BUXKBTBVSA-N	370.430	1.466	30	1	FDEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=CC)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)C	2356682208	OVTYCSVZYPFMKD-DRCYAFTPSA-N	362.422	1.695	30	1	FDEF	
C[C@]12CC[C@@](O)(C#Cc3ccc4c(c3)-c3nc(C(N)=O)cn3CCO4)[C@H]1O2	261075943	AXBSFVMHABHIGE-UFYCRDLUSA-N	365.389	1.075	30	1	FDEF	
COC(=O)c1ccnc2[nH]c(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)nc12	587261784	IWHZQDVZKIGHRH-UHFFFAOYSA-N	368.305	1.801	30	1	FDEF	
Cc1cc(OC2CCCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763096	HNCWQSAWDOARHQ-UHFFFAOYSA-N	353.444	1.524	30	1	FDEF	
CC(C)=C[C@@H]1O[C@]23C(=O)C=CC(=O)[C@]24O[C@@H]4[C@@H]2[C@H](CC[C@@]2(C)O)[C@]3(C)C1=O	2356382557	FSOHFGAQOZQURA-LGOIVULQSA-N	372.417	1.302	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@H]2OC(=O)C(=C)[C@H]21	2356481188	HTMCLLSRQWRPTN-NPNMTCQASA-N	360.362	1.136	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)CO	2356419203	JYICRHGWYSPJKG-WULVTXSBSA-N	350.411	1.385	30	1	FDEF	
Cc1[nH]n(CCC#N)c(=O)c1CC(=O)N1CCN(c2ccccc2)CC1	6498350	PYXIBMJQGULIPH-UHFFFAOYSA-N	353.426	1.290	30	3	FDEF	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@H](C)CCCO)[C@@H](O)[C@H]12	2356533778	SLCSQFRHNQJIOD-MDNXKNQGSA-N	352.427	1.753	30	1	FDEF	
CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@]3(OC(C)=O)C[C@]21C	2356606224	HULPKUPHSMPFGY-UONJOCPKSA-N	362.378	1.996	30	1	FDEF	
COc1ccc(/C=N/OC[C@@H](O)CNC[C@H](C)O)cc1OC1CCCC1	45256574	PDOXFCZAQAWBPK-OPBOMBAJSA-N	366.458	1.698	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@@H]1O	238755273	SDFKKMBWIQKUOQ-JSERUGNOSA-N	362.422	1.980	30	1	FDEF	
Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1C=O	587890206	VMMNHWRKZMFXKN-UHFFFAOYSA-N	363.204	1.889	30	1	FDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3nc(Br)c[nH]c-3n2)C1=O	587039551	SXKIHCIFUMHSES-LURJTMIESA-N	368.216	1.860	30	1	FDEF	
COCCNc1ccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1[N+](=O)[O-]	587264757	JDLNVXSAGPZLMS-UHFFFAOYSA-N	364.325	1.730	30	1	FDEF	
O=C(CN(Cc1cccc(C(=O)O)c1)Cc1ccc2c(c1)OCO2)NO	1857759661	KXEKYVROYPRQEX-UHFFFAOYSA-N	358.350	1.621	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@H](OC(=O)C=C(C)C)[C@H]12	2356288236	ZALNJQAQOOHSKK-KJYUFICOSA-N	362.422	1.958	30	1	FDEF	
O/N=C\c1cccc[n+]1COCCCCOC[n+]1ccccc1/C=N\O	28872342	DSWLQGCMIBXIOH-UHFFFAOYSA-P	360.414	1.306	30	1	FDEF	
CC(C)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@H](O)[C@H](C)CC[C@@]24O	104366502	GUZTTZMSRBAQKX-ZLPNORFASA-N	364.438	1.116	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@@]1(C)[C@H]2C(=COC(C)=O)CC[C@H]1O	2356431833	HHYGYBYYRBPLMZ-FTGINLBMSA-N	364.394	1.644	30	1	FDEF	
CC(=O)O[C@@H]1CCn2c3c(c(COC(N)=O)c21)C(=O)C(N1CC1)=C(C)C3=O	40631874	UFVRNNXUQNQLIZ-LLVKDONJSA-N	373.365	1.060	30	1	FDEF	
CC(C)C[C@H](NC(=O)c1cnc(-c2cccnc2)s1)C(=O)NCC#N	82061371	VHTIKUGCMQOGEJ-ZDUSSCGKSA-N	357.439	1.989	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\CO)CC/C=C(/CO)C[C@@H](OC(=O)C(C)C)[C@H]12	195470671	IAKJNLGPQQXWAV-XMDSZLFQSA-N	350.411	1.673	30	1	FDEF	
C/N=C(\C#N)[C@]1(C(=O)O)N[C@H](C)Cc2cc(Br)c(F)cc21	587743163	WAUAONOZQLNFPD-BICHZARSSA-N	354.179	1.997	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356624515	YAXKSMGYDCTPBJ-FLXSYLCISA-N	362.422	1.980	30	1	FDEF	
CCCCCCCCCCCC[S@@](=O)C[C@@H]1N[C@H](CO)[C@@H](O)[C@@H]1O	137281107	HUSYWPAFNMYXEI-INOFNZCTSA-N	363.564	1.711	30	1	FDEF	
C=CCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2COCCO2)nc1=O	142972725	OHYVFARVVNPKGA-INIZCTEOSA-N	370.405	1.825	30	1	FDEF	
C=CC(C)(C)C(=O)Nc1ccccc1C(=O)C=C1NC(=O)[C@H](C)NC1=O	2356490184	ZKVIZFDDTVPMGB-NSHDSACASA-N	355.394	1.538	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@H](OCC(C)C)[C@H]12)O3	2356747542	COIVGJQSSOZFQJ-BNIPCRSQSA-N	352.427	1.704	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@H](COC(=O)[C@H](C)CC)[C@@H](O)[C@@H](O)[C@H]3C(=C)CC[C@H]12	2356779363	ADKOPKQXCWUNLB-AHHAYWTISA-N	364.438	1.608	30	1	FDEF	
C=CCNC(=S)N/N=C1\C(=O)N(C)c2ccc(OC(F)(F)F)cc21	40917350	YDAWXRMSHYUXCP-ODLFYWEKSA-N	358.345	1.916	30	1	FDEF	
CC1=NC(=S)N[C@@H](c2cccc(O)c2)[C@@H]1C(=O)OCCOCCS	169720065	KIQAPHSRACKQHM-KGLIPLIRSA-N	368.480	1.888	30	1	FDEF	
N#Cc1c(F)cccc1N1C[C@H]2[C@H](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)[C@H]2C1	101180610	HZASUXUBHSYMSK-NEYKFGMSSA-N	371.391	1.184	30	1	FDEF	
Cn1c([N+](=O)[O-])cnc1-c1nnc(N/N=C/c2cc(O)ccc2O)s1	28975835	NILJNUCBWXXSTH-PJQLUOCWSA-N	361.343	1.704	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@H]3[C@@]3(CO3)C[C@@H](OC(=O)C(C)=CCO)[C@H]12	2356596149	BAEQZLZMQQHROD-WVMITNOHSA-N	360.406	1.690	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	238748949	RKDWVYHBXWADKI-UCYLKZRVSA-N	364.438	1.902	30	1	FDEF	
C=CCS/C(N)=N/N/C=C1\C=C(Br)C=C([N+](=O)[O-])C1=O	15952532	MTKFRAYXHXQCGO-VOTSOKGWSA-N	359.205	1.631	30	3	FDEF	
C=C1[C@H]2C[C@@H]3O[C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]1O)[C@H]3[C@]54C=O	2356508401	WHGXMMREJIBZPN-KGVIPHEDSA-N	362.422	1.194	30	1	FDEF	
CC[C@]12C=CC(=O)N3CC[C@]4(c5ccccc5N[C@]45O[C@@]5(C(=O)OC)C1)[C@H]32	2356508690	NWCQJLLUJNUGFK-RQSWOZRGSA-N	366.417	1.959	30	1	FDEF	
C=CCNc1ncnc2c1ncn2[C@H]1CN(C2CCCC2)C[C@@H](CO)O1	61902253	ZYOQMIORJGRUQC-LSDHHAIUSA-N	358.446	1.559	30	3	FDEF	
Cc1nn(CC(=O)NC(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)c(=O)c(C#N)c1C	36384454	WYZPPLYEOFUCED-PGUXBMHVSA-N	359.430	1.382	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@]3(O)O[C@@H](C)O[C@H]3[C@@]2(C)[C@]12CO2	195058100	WRFNZQVIXFWODS-QFIIDBSYSA-N	366.410	1.282	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)[C@@H](C)CCC[C@@](C)(O)[C@H]2OC(=O)C(C)C	238763644	FVCOWQVZIVEGLE-BIMIXIEBSA-N	368.426	1.153	30	1	FDEF	
COc1ccc(Cl)cc1C#Cc1cnn(Cn2ccc(C(N)=O)n2)c1	587908983	GOFQBXFIKILAFP-UHFFFAOYSA-N	355.785	1.746	30	1	FDEF	
CC(C)=CC(=O)O[C@@H]1[C@H]2[C@H](C)C(=O)O[C@H]2[C@@H](O)[C@H](C)[C@H]2C=CC(=O)[C@]21C	15111212	DLISCHVYLYGCNV-NMPYDFCHSA-N	362.422	1.814	30	1	FDEF	
C[C@@](CCc1ccc(-c2ccc(C#N)cn2)cc1)(C(=O)NO)S(C)(=O)=O	169708214	QNCDDLNLRPYSKP-GOSISDBHSA-N	373.434	1.862	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)[C@@H]3O[C@H]3[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	100059694	RRILSSWTIAVLMG-OZUMSVRBSA-N	364.394	1.090	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2/C=C(\C)C(=O)[C@@H]3O[C@H]3[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	103547634	RRILSSWTIAVLMG-NYJGBULJSA-N	364.394	1.090	30	1	FDEF	biogenic,in-vitro
O=c1[nH]c(=O)c2[nH]c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)nc2[nH]1	115714827	YRWVXPFHHLPZFK-UHFFFAOYSA-N	370.131	1.864	30	1	FDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(C)=O)C3=C(COC(C)=O)C(=O)O[C@@H]3[C@H]12	2356486835	FTPSTBSYEVZNTA-IXPCIPTPSA-N	364.394	1.440	30	1	FDEF	
CC(=O)O[C@H]1[C@@H](C(C)C)[C@H](OC(C)=O)C[C@]2(C=O)O[C@@H]2CC[C@@]2(C)O[C@@H]12	40934001	FZHYVARJPXGTKX-HQPSDWMKSA-N	368.426	1.800	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)O[C@@]13C(=C)C(=O)OC3=C[C@@]1(C)CC[C@]2(O)O1	238750628	HSQJTTOBZDEVIV-QHWILLEASA-N	362.378	1.660	30	1	FDEF	
CC(=O)ONC(=C/Br)/C(=C\Br)NOC(C)=O	957560918	UTJYTCNCWACYLI-FCXRPNKRSA-N	357.986	1.594	30	1	FDEF	
O=c1nc(O)c(I)cn1/C(=N/O)c1ccccc1	1857655474	DXDUHWFGCPJYFP-NTEUORMPSA-N	357.107	1.238	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)/C=C/[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	169293102	QUQPZVOBOIBITF-FUMMZHHYSA-N	362.422	1.980	30	1	FDEF	
COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO)cc1	1488165	CYYCSKFJEOSZTF-CYBMUJFWSA-N	374.484	1.475	30	1	FDEF	in-vivo
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\C[C@@H](C)OC2=O	102051776	NEQZWEXWOFPKOT-QHSZRYGNSA-N	362.378	1.600	30	1	FDEF	in-vitro
CC(=O)OC[C@]12C[C@H](OC(C)=O)C(C)=C[C@H]1O[C@@H]1C(=O)C[C@@]2(C)[C@]12CO2	27644003	XXLFQCICIPCDSW-BVPSZOQCSA-N	364.394	1.333	30	1	FDEF	
CC(=O)O[C@H]1[C@@H]2C=C[C@@H]3C[C@@H](O)C[C@@H]4CC(=O)C(=C[C@H]3[C@H]2C[C@H]1C)C(=O)O4	2356579012	NQXQKOWVFXXLJS-WXGQGDEBSA-N	374.433	1.958	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]1O	85926208	SDFKKMBWIQKUOQ-XGMOOPDKSA-N	362.422	1.980	30	1	FDEF	in-man
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1ccc(F)cc1	84597100	GFQKJDNHVRZRQO-SFHVURJKSA-N	371.412	1.386	30	1	FDEF	
C=C1[C@@H]2C(=O)C[C@H]3[C@]4(C)CC[C@@H](O)C(C)(C)[C@H]4C[C@@H](O)[C@@]3([C@@H]1O)[C@@H]2O	144208683	FGYQZPQGLLDXOH-RCUZXQJASA-N	350.455	1.038	30	1	FDEF	
CNS(=O)(=O)c1cc(-c2nc3c(C#N)nc(Cl)cc3[nH]2)n(C)c1	586946581	APUHFGLRRVEFHY-UHFFFAOYSA-N	350.791	1.397	30	1	FDEF	
CC(C)C[C@H](NC(=O)NCc1cn([C@@H](C)c2ccccc2)nn1)C(=O)NO	1857636743	IHMMIAWBRFXSOY-BBRMVZONSA-N	374.445	1.607	30	1	FDEF	
C=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@]2(O)[C@H](O)CC[C@@H](C)[C@]12C	2356405827	FWGLIUXDRVSEAS-CUQGXLOWSA-N	350.411	1.805	30	1	FDEF	
CC1(C)[C@H]2[C@H](O)C[C@@]3(CO3)[C@@H](CC=C3C(=O)OC[C@@H]3O)[C@@]2(C)CC[C@H]1O	2356497773	YMPFMXHYPGHNLZ-IIXZGOPXSA-N	366.454	1.174	30	1	FDEF	
C[C@@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)CC1CC1	61906121	VRXLLNJLXGODNH-KRWDZBQOSA-N	361.423	1.154	30	3	FDEF	
CC(C)NC(=N)N/C(N)=N\OCCCOc1ccc(Br)cc1	27306558	BNESPHGZQRIMKK-UHFFFAOYSA-N	372.267	1.987	30	1	FDEF	
O=C1CN(/N=C2\C(=O)N(Cc3cccc(F)c3)c3ccccc32)C(=O)N1	1911584723	LVHGEKBAFWSCLS-PGMHBOJBSA-N	352.325	1.628	30	1	FDEF	
C=C(C)[C@@H]1CC=C(CN(OC)[C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O)CC1	299835499	WFMWGEUXTAXSPK-NWHWRWDZSA-N	368.434	1.270	30	1	FDEF	
Cc1ncnc(N2CCC3(CCNC3=O)CC2)c1C#Cc1ccc(N)nc1	169699824	TXRZPBSCBRTGMT-UHFFFAOYSA-N	362.437	1.269	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@@]1(C)[C@@H]2[C@]2(CC[C@H]1OC(=O)C(C)=CC)CO2	2356542873	BEVMEUWEAZHWFW-MKFHVVEZSA-N	362.422	1.912	30	1	FDEF	
O=C(CCCCCNC(=O)NC(=O)c1cccc(Br)c1)NO	49035229	FKBINUQUENYAFV-UHFFFAOYSA-N	372.219	1.954	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	85689678	BAIHGBNYLVDYFA-PBDZIAQESA-N	360.406	1.688	30	1	FDEF	biogenic
C=C1C[C@@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H]1O	85926212	SDFKKMBWIQKUOQ-ASYKXPBUSA-N	362.422	1.980	30	1	FDEF	in-man
C=C1C(=O)[C@]23C[C@@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	653737423	VITOUEAQSWAQLD-GEIITYDRSA-N	360.406	1.213	30	1	FDEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C)C(CN)=CC2=O)N1	587759601	GZUGOQAFCQISAN-FVMDXXJSSA-N	368.250	1.675	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/COC(=O)C(C)C)CC/C=C(/CO)[C@H](O)C[C@@H]12	13585300	RVKFWBVDFTVESX-USHLCOGOSA-N	350.411	1.673	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(C)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@@H]12	2356450959	PHMGTWLYHMQYHV-FWEDZOCSSA-N	358.390	1.798	30	1	FDEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(=O)C(C)C)C(C)(C)C[C@@H]3[C@H](C)[C@@H](O)[C@H]2O	2356325451	XSISFAKNZSTKFB-GIQZVGIOSA-N	354.443	1.028	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(C)C(=O)CCC(=COC(C)=O)[C@@H]21	2356541112	GAWZFNSNYXHYKY-IIZQIQNSSA-N	362.378	1.852	30	1	FDEF	
CCOC(=O)[C@@H]1C[C@@]23C(=O)C=C(C)[C@@]1(O)[C@]2(C)Oc1cccc(O)c1C3=O	2356822131	FSQFJUBWBMNWOS-AHZGACLGSA-N	372.373	1.556	30	1	FDEF	
Cc1cc(C)c(C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)c(C)c1	73141326	ZAJCEQBSINNDEH-UHFFFAOYSA-N	360.439	1.826	30	1	FDEF	
COc1ccc2c(c1CC=C(C)C)O[C@H]1[C@@]2(O)COC2=CC(=O)C=C[C@]21O	14447114	XDJKLTBEDCQEBP-QHAWAJNXSA-N	370.401	1.937	30	1	FDEF	biogenic
C=C1C[C@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H]1O	85926215	SDFKKMBWIQKUOQ-UHJBPEILSA-N	362.422	1.980	30	1	FDEF	in-man
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@@H]12	85689676	BAIHGBNYLVDYFA-WDGKZUBJSA-N	360.406	1.688	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	238775581	GDZUNXYZSHAMFN-XABIGMOASA-N	374.389	1.525	30	1	FDEF	
C=CCN1C(=O)S[C@H](Cc2nc3c(S)nc(S)nc3[nH]2)C1=O	587041497	CMNRHSOOWBCJSI-RXMQYKEDSA-N	353.454	1.723	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]13COC(=O)[C@@H]1C=C[C@H]1O[C@]123	2356413886	LPVMKNVXWGXIDV-SMFGWGFPSA-N	372.373	1.666	30	1	FDEF	
CC1=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)C(=O)C=C[C@@]2(C)[C@H](O)CC1	2356678555	KSLRSRWDGAZABQ-SZHHIFPSSA-N	362.422	1.299	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@H](O)[C@H]3[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	35791483	DJRGCAIZVJJQNU-ATNCGSNPSA-N	362.422	1.670	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@]12CCC[C@](C(=O)O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	33830072	HILUWRPVFKJTAD-FGINVPIGSA-N	362.378	1.345	30	1	FDEF	in-man
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])o2)[n+](=O)c2ccc(F)cc2n1O	377845813	SVRLEIPHHGVKST-UHFFFAOYSA-O	360.237	1.557	30	1	FDEF	
COc1cccc(NC2=CC(=O)c3cccc(S(N)(=O)=O)c3C2=O)c1	103138827	TUYZVMNVQTVXLX-UHFFFAOYSA-N	358.375	1.718	30	1	FDEF	
CN(C)C(=N)N/N=C/c1ccc(OCc2cn3ccccc3[n+]2C)cc1	26836500	YMAUPCJXJOLPMR-CIAFOILYSA-N	351.434	1.763	30	1	FDEF	
Cc1ccc(C#Cc2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1	28710392	CLTRYCPZSOSWBT-RCCFBDPRSA-N	366.373	1.338	30	1	FDEF	
C=C1[C@H](O)[C@@]23[C@@H](O)C[C@H]4C(C)(C)CCC(=O)[C@@]4(C)[C@H]2[C@@H](O)C[C@H]1[C@@H]3O	2356460048	IEMWQOKNVXLTGS-JPFGNVFSSA-N	350.455	1.038	30	1	FDEF	
COC(=O)C(=CC[C@@H]1[C@@H]2CC[C@H](O)C(C)(C)[C@@H]2[C@H](O)C[C@]12CO2)[C@H]1CO1	2356725791	UBWLAGCFXARENL-ZVBKZUNNSA-N	366.454	1.438	30	1	FDEF	
C=C1[C@@H](O)C[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O	40394459	KNCLIXUHDVRNQB-XWIHJEQYSA-N	350.455	1.963	30	1	FDEF	biogenic,in-vitro
N#C[C@@H]1CCCN1C(=O)CNCCN1CCN(c2cccc(F)c2)C1=O	43059217	PVVBQNKCEZAFPT-INIZCTEOSA-N	359.405	1.172	30	1	FDEF	
CCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CCOC)cc3)[C@@H]2C1	95875209	VBJBTCHVRYCARW-TUNNFDKTSA-N	370.493	1.846	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C\[C@H]2OC(=O)C(=C)[C@H]12)CO[C@H]3O	101380910	ZGXVZQZFVYSUDU-CTJDMOBYSA-N	362.378	1.169	30	1	FDEF	
O=C1C(Cl)=C(N2CCN(CCOCCO)CC2)C(=O)c2ccccc21	31852135	JZTCUCSYHLVKPY-UHFFFAOYSA-N	364.829	1.143	30	1	FDEF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4(C(=O)CCC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3O	84635893	RVCVQDLLWDZJLW-OZKSUCIFSA-N	360.406	1.246	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@]3(O)O[C@@H](C)O[C@H]3[C@@]2(C)[C@@]12CO2	195058090	WRFNZQVIXFWODS-CFOZNBRNSA-N	366.410	1.282	30	1	FDEF	
CC(C)(C)NC(=O)[C@]1(C)COCC(=O)N1/N=C/c1ccc([N+](=O)[O-])o1	1772610120	CPZCETUTVZTYEH-PLWLOYALSA-N	352.347	1.054	30	1	FDEF	
C#C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1	2356301113	ZJICCTYTVITAGI-VYDXJSESSA-N	361.467	1.267	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)CC(C)=C1C[C@H](O)[C@@](C)(O)[C@H]12	2356410689	AUOBVBZKQVWAIQ-VIOQGEQHSA-N	364.438	1.894	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](OC(=O)C(C)=CC)CC[C@]3(CO3)[C@@H]21	2356542877	BEVMEUWEAZHWFW-YNQUTNGASA-N	362.422	1.912	30	1	FDEF	
CCC=CC=C[C@]1(C)OC(=O)C(C(=O)C[C@@H](C)OC[C@@H](O)CO)=C1OC	2356698985	YNONGLMOVOSLCU-TYILLQQXSA-N	368.426	1.442	30	1	FDEF	
CN(C)CCn1c(N)c(-c2nc3ccccc3[nH]2)c2nc(C#N)c(C#N)nc21	197670392	XXTGZVDNXKZFRF-UHFFFAOYSA-N	371.408	1.862	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@H](O)[C@@]3(COC(=O)CC(C)C)C[C@H]12	238762325	LWWMKUMNVVIUJC-RXOYHODJSA-N	366.454	1.832	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1	95798065	FHENCCKZWFFWDZ-WFXMLNOXSA-N	354.450	1.602	30	1	FDEF	
CC(C)(C)OC(=O)N1[C@@H](C(C=O)C=O)c2scnc2C[C@@H]1C(=O)O	963137988	FSWBUQPWWXQJCI-MNOVXSKESA-N	354.384	1.445	30	1	FDEF	
C=C(CCCO)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(=N)NC)[C@H]2C1	85549799	CLNFVVYFMAURGO-HROONELDSA-N	367.534	1.757	30	1	FDEF	biogenic,in-vitro
C=C1CCC2=C(C)C[C@H](OC(=O)/C(=C/CO)CO)[C@@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	299878391	IYXPQIDQCLKLRY-MXQFXMQFSA-N	360.406	1.593	30	1	FDEF	
COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1	1772594240	PRQMBGDYXWVEHE-SKDRFNHKSA-N	360.349	1.369	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	15159029	GDZUNXYZSHAMFN-YUMKEOPDSA-N	374.389	1.525	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@H]2C=C(C)[C@@H](O)C[C@@H]1O	1857743655	SDFKKMBWIQKUOQ-CENAYHPXSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@]1(C)CCC[C@@H](C=O)[C@H]21	2356331675	MYEVWBQFOBSIOC-RBGCFLLDSA-N	362.422	1.960	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](OC(=O)C=C(C)CO)[C@H]12	2356557679	XASUPPZARYDYSP-LMMKCTJWSA-N	362.422	1.984	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@]1(O)C=C[C@](C)(O)[C@@H]21	2356574410	ZAUUUXKGZYJFFX-XNCJAFBWSA-N	360.406	1.590	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)[C@H](O)O[C@H](OCC)[C@@]3(C)C[C@H]12	238732607	HQQIWZITWOZQBV-ATPNSITDSA-N	368.426	1.780	30	1	FDEF	
O=C(O)C1=CC(=O)[C@@]2(CO1)Oc1ccccc1C(=O)[C@H]2C(=O)c1ccco1	587617067	OQVNECLEHQMFDU-HNAYVOBHSA-N	368.297	1.660	30	1	FDEF	
CC(C)C[C@H](C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1	13777206	WVXYEZUPRPJJNH-CVEARBPZSA-N	361.442	1.462	30	1	FDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@@]3(O)OC[C@@]4(CCCC(C)(C)[C@@]43O)[C@@]2(O)CC1	2356419726	BGGZYIXXXYYDAY-DAJYORATSA-N	350.455	1.651	30	1	FDEF	
O=C[C@@H]1CSCN1C(=O)[C@@H]1CSCN1C(=O)OCc1ccccc1	3793602	PXOOURXXVOQWQK-KGLIPLIRSA-N	366.464	1.799	30	1	FDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)C[C@](C)(C(=O)O)[C@@H]1C[C@H]3O	2356561067	OQJXOOXQHWUZEZ-CAXPDYNBSA-N	364.438	1.132	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CC[C@H](OC(=O)C(C)C)C3=C[C@@H](OC3=O)[C@H]12	2356679918	MICXHPXXJBFMET-ZJIFWQFVSA-N	362.378	1.216	30	1	FDEF	
CC(C)=CCC[C@](C)(O)[C@H](O)CC[C@H](O)[C@H]1CC2=C(CC[C@@H](O)C2=O)O1	2356789620	DMXRRCHOGLZXKN-MBYPGXQNSA-N	368.470	1.753	30	1	FDEF	
C[C@]1(C(=O)O)CCC[C@](C)([C@@H]2CC[C@H]3C[C@@]2(C=O)C[C@]3(O)CO)[C@H]1C=O	2356453393	WUQGYBKYEFNLES-NJFUWCETSA-N	366.454	1.811	30	1	FDEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@@H](C[C@H](O)[C@](C)(O)CC[C@@H]1O)C(=C)C(=O)O2	2356605967	XHRCEHDINKHMDZ-LXJANLPBSA-N	368.470	1.609	30	1	FDEF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]2C=CC(=O)[C@@]21C	254093122	NOASRRBRAULRFQ-COJUIKBOSA-N	362.422	1.814	30	1	FDEF	
CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@H](C=O)NN1	587796675	UJHFTUJJOSSFGB-XHYYPMHDSA-N	354.223	1.897	30	1	FDEF	
CO/N=C1/c2sccc2[C@H](NC(=O)CNC(=O)OC(C)(C)C)[C@@H]1O	5714140	PIKJXCUVKRYVNV-KVMIPUSJSA-N	355.416	1.155	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]3(OC(C)=O)C[C@@H]12	2356654239	XUKALFGLKSNDRK-MFICCAIGSA-N	352.383	1.129	30	1	FDEF	
CC1=C[C@]23OC[C@](CC/C(=C\CO)CO)([C@H](C)C[C@@H]2O)[C@H]3CCC1=O	238772648	MXHJVDISAUVZFS-ARXYBESCSA-N	350.455	1.759	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C([C@H](C)CCCO)=C(CO)C[C@@H]2OC(=O)C(=C)[C@H]21	257444579	IIFHSDMQQLTWKZ-IPALMDDQSA-N	350.411	1.673	30	1	FDEF	
CCCCS(=O)(=O)N[C@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)C(C)C	586933842	YRFYNVOLKYAXIL-LBPRGKRZSA-N	361.431	1.513	30	1	FDEF	
C[C@]1(O)Cc2c(O)c3c(c(O)c2C[C@H]1O)C(=O)C=C(N1CCCCC1)C3=O	206557665	KMTYDHBIRMVXDG-VLIAUNLRSA-N	373.405	1.057	30	1	FDEF	
COc1ccc2c(c1)C(=O)N(O)C(=O)[C@@H]2C(=O)NCc1ccc(F)cc1	169349216	WMBKQYWRPPGSCC-HNNXBMFYSA-N	358.325	1.606	30	1	FDEF	
C=C[C@H](CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1	26399616	YTRYVGYWIMUREK-CYBMUJFWSA-N	360.414	1.313	30	1	FDEF	
COc1ccc2c(c1)N(C)[C@@H]1[C@H]3C[C@H]4[C@H](C(=O)O)[C@]21CCN3C[C@]41O[C@@H]1C	2356526522	AGYPDMBPXLMXEL-YTDSKOPCSA-N	370.449	1.718	30	1	FDEF	
CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCON=C3CCCC3)[C@@H]2SC1	29208929	JCGMILZVMWIADH-WFASDCNBSA-N	367.427	1.082	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@H](CO)CCC/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12	36375099	RJHSXEZOOUJAQE-JEYCWSPZSA-N	350.411	1.673	30	1	FDEF	
N#Cc1cc(Br)c2[nH]c(CCOCCOCCN)nc2c1	587245877	FYKCSPWWUAGOHQ-UHFFFAOYSA-N	353.220	1.731	30	1	FDEF	
O=C1C(=O)c2ccccc2C2=C1[C@@]1(C(=O)Nc3ccccc31)N1NN=NC1=N2	1857548889	QOGHIXRTROBCHJ-IBGZPJMESA-N	370.328	1.568	30	1	FDEF	
C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)[C@]3(C[C@@H]2[C@@]1(C)O)C[C@]3(C)O	2356566941	ZWUUTIVQKDYBSR-VKDITGFYSA-N	366.454	1.747	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]21	2356574778	MPSLOJNTSSQWHP-OZZRIEOOSA-N	360.406	1.880	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)CO)CC(=C)[C@@H]1CC=C(C)[C@H]12	2356677756	XNLIVSBSMQWLHV-IECFSIQFSA-N	360.406	1.449	30	1	FDEF	
C/C=C(/C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	238774828	NOASRRBRAULRFQ-VYSJWHJTSA-N	362.422	1.814	30	1	FDEF	
CCc1ncnc(N2CCN(CCOC)CC2)c1C#Cc1ccc(N)nc1	149294094	RAURMEAHEGZVNH-UHFFFAOYSA-N	366.469	1.184	30	1	FDEF	
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccccc2)CC1	95554012	LNCZYHBVFQTPDF-QZTJIDSGSA-N	354.454	1.781	30	1	FDEF	
C=CC[C@H]1NS(=O)(=O)OC[C@H]1NC(=O)OCC(Cl)(Cl)Cl	12465757	RAAVKKWKIAYGRU-RNFRBKRXSA-N	367.638	1.261	30	3	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@]1(C)CCC[C@H](C=O)[C@@H]21	2356331676	MYEVWBQFOBSIOC-VPMDVIDWSA-N	362.422	1.960	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1[C@H](O)[C@H](O)[C@H](COC(=O)[C@@H](C)CC)[C@H]21	2356779365	ADKOPKQXCWUNLB-JTDNXBPSSA-N	364.438	1.608	30	1	FDEF	
COc1cccc(S(=O)(=O)N2CCC(CCCC(=O)NO)CC2)c1	73138149	VVYAYIVOXFRWSB-UHFFFAOYSA-N	356.444	1.772	30	1	FDEF	
C#CCN1C[C@@H](N(C)CCOC(=O)c2cc(C)cc(C)c2)CS1(=O)=O	96020626	SCBZRKIPTHTIKZ-QGZVFWFLSA-N	364.467	1.039	30	3	FDEF	
CN(C)C(=O)c1ccc2c(c1)[C@@](CC#N)(C(C)(C)S(C)(=O)=O)NCC2	962934073	JGXRHBDGPLSVAT-SFHVURJKSA-N	363.483	1.466	30	1	FDEF	
CCCCC1=C(NC(C)=O)C(=O)c2nc3n(c2C1=O)CC[C@H]3OC(C)=O	13605723	UJHZBNADCIRYDC-GFCCVEGCSA-N	359.382	1.850	30	1	FDEF	
CC(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)[C@@H](C)C[C@@H]3OC(=O)[C@@]1(C)[C@@H]32	15200355	XQLOJSGEWJMHJL-MHXDOCJMSA-N	350.411	1.950	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@]3(O)O[C@@H](C)O[C@H]3[C@]2(C)[C@@]12CO2	100996192	WRFNZQVIXFWODS-OFQPSVLSSA-N	366.410	1.282	30	1	FDEF	
C=C1CC[C@@]2(C)[C@H](C)[C@H](O)C=C(C(=O)[C@@H]3O[C@]3(C)CC[C@H]1O)[C@@]2(C)O	2356454565	PHIPURFHHJFSRS-AKJOBHPSSA-N	350.455	1.898	30	1	FDEF	
CC1=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2C(C)=CC[C@H](O)[C@@]2(C)[C@H](O)CC1	2356539051	ALWWZYJXKOQZBH-MFOGLPANSA-N	364.438	1.235	30	1	FDEF	
C[N+](C)(C)[C@H](CSC[C@@H](C#N)NC(=O)Nc1ccccc1)C(=O)O	28097959	YFUOPMFUFNGWCK-ZIAGYGMSSA-O	351.452	1.593	30	1	FDEF	
O=C1[C@@H]2CCCN2C(=O)N1CC#CCNC[C@H]1CCc2ccccc2O1	73275724	USSBJBBNQPGWBR-SJORKVTESA-N	353.422	1.400	30	1	FDEF	
C/C(=C\C[C@@]12OC[C@H]3C[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O)CO	1857620383	NOBZERYHWVJZAV-NWRGGKTRSA-N	368.385	1.949	30	1	FDEF	
O=C1C=CC=C/C1=C1\N=C(N2CCN(CCO)CC2)c2ccccc2N1	100536285	MRTYJORSQPKEIH-KNTRCKAVSA-N	350.422	1.375	30	3	FDEF	
CC(=O)O[C@@H]1C[C@]23O[C@@H]2C2=C(C(=O)CC(C)(C)O2)[C@H](O)[C@@H]3OC1(C)C	2356518461	QTHPDXJRVSEFDY-FEUKOJMOSA-N	352.383	1.020	30	1	FDEF	
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C=O)C[C@H](O)[C@@H]12	40164526	YWTDWORQGPLRLL-DTDWNVJFSA-N	364.482	1.717	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(C)=O)[C@@H]12	238786553	SUWJOVRSVSYSQN-ZIIZKLNFSA-N	364.394	1.845	30	1	FDEF	
CN(Cc1nc2ccc(C(=O)O)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929736	ZRSQJTYQOJMPCY-UHFFFAOYSA-N	370.390	1.953	30	1	FDEF	
C=C1C[C@H](OC(=O)C(C)=CCO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](O)C[C@H]12	2356330896	CILZKZHKUCDCRP-CMURFVSUSA-N	360.406	1.448	30	1	FDEF	
C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	2356331943	WSVOMANDJDYYEY-CCXLZGIPSA-N	372.461	1.724	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]13COC(=O)[C@@H]1C=C[C@H]1O[C@@]123	2356413881	LPVMKNVXWGXIDV-OUYWCZNMSA-N	372.373	1.666	30	1	FDEF	
CC(C)C1=CC(=O)[C@]2(C)C[C@@]3(O)O[C@]4(C(=O)[C@@]13C)[C@@H](O)[C@@H](C)CC[C@@]24O	100778690	GUZTTZMSRBAQKX-JNYQXXAFSA-N	364.438	1.116	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)C(=CC)CO)[C@H]12	2356539331	KOGNLNRVSGSMIV-KSZLIROESA-N	362.422	1.984	30	1	FDEF	
O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=C1/Nc2ccccc2/C1=N\O	84466258	VUIXUTVIIOVVHV-BGBJRWHRSA-N	357.347	1.901	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)CC/C=C(/COC(C)=O)C[C@H](OC(=O)CO)[C@@H]12	238739220	UVVWFZPOMJGETF-QSJGUCNGSA-N	366.410	1.688	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)C(C)(C)O)=C/C[C@@H]12	238772088	KJTMBRWYNYBORC-LSTORWFISA-N	350.411	1.817	30	1	FDEF	
CC1(C)[C@H]2C[C@@]3(O)CC(=O)C(=C4[C@H](O)Oc5cc(O)ccc5[C@H]41)[C@@H]2[C@H]3O	165565662	QHHNPAAZNFEYEN-SVYRBVINSA-N	358.390	1.224	30	1	FDEF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@H]2C=CC(=O)[C@]12C	5439142	NOASRRBRAULRFQ-OALOIDNXSA-N	362.422	1.814	30	1	FDEF	
C#C[C@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@@H]3[C@@H](O)C[C@@]21C	2356479957	KFHJMBNSYWZTFL-KYMGJWCBSA-N	358.434	1.563	30	1	FDEF	
C=C[C@]1(C)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@]2(O)C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	2356390625	BDQUEDAYJRPGSQ-DEGRCIOYSA-N	362.422	1.836	30	1	FDEF	
C=C1C[C@H](OC(=O)C(=C)C)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2O[C@@](O)(C1)C[C@]2(C)O	2356398761	BKCMNLSBOLXQSO-CXCHWLGXSA-N	366.410	1.231	30	1	FDEF	
C=CCN1C(=O)N2C[C@H](CC)N=C2c2[nH]c(-c3cc(OC)nn3C)nc21	72109779	KYWJAQQLSXJDBU-JTQLQIEISA-N	355.402	1.786	30	1	FDEF	
N#Cc1nc2nc(-c3cnn4cc(Br)cnc34)[nH]c2nc1C#N	587009309	ZPAZSZYHORXAHK-UHFFFAOYSA-N	366.142	1.568	30	1	FDEF	
N#CCNC(=O)[C@H](CSCc1cccnc1)NC(=O)c1ccccc1	82064812	QMVBRJQYSXEIFU-INIZCTEOSA-N	354.435	1.753	30	1	FDEF	
C/N=C(\NC#N)NCCCCOCn1nc(-c2ccccc2)ccc1=O	40632319	GCJZQLOWGUZSNU-UHFFFAOYSA-N	354.414	1.311	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C(=CC)CO)[C@@H]12	2356688059	KIURVBZLCHKNCM-DLVGWUIGSA-N	360.406	1.736	30	1	FDEF	
CN(C)Cc1c(C(N)=O)nc2n1CCOc1ccc(C#CC(C)(C)O)cc1-2	215752339	VMSQGKLXWYWMOT-UHFFFAOYSA-N	368.437	1.225	30	1	FDEF	
COc1ncccc1B(OC(C)(C)C(C)(C)O)OC(C)(C)C(C)(C)O	221636496	DSDIAQIDNYIJKF-UHFFFAOYSA-N	353.268	1.918	30	1	FDEF	
C/C=C(/C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(C)=C\[C@H]2OC(=O)[C@@]3(CO3)[C@@H]21	523041845	IYLODBKNRRIKNH-VUIGLNFESA-N	374.389	1.767	30	1	FDEF	biogenic
CO[C@@H]1OC(C(=O)NCCCN(C)C)=CC2=C1C(=O)c1ccccc1C2=O	3945689	PFPVQJAKWPMYDX-HXUWFJFHSA-N	370.405	1.317	30	1	FDEF	
C=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@]2(O)[C@H](O)CC[C@H](C)[C@@]12C	2356405830	FWGLIUXDRVSEAS-RELOBTIJSA-N	350.411	1.805	30	1	FDEF	
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)COc1ccccc1	28264610	AKXUWRARKIBUEQ-KRWDZBQOSA-N	369.421	1.083	30	1	FDEF	
CC(=O)O[C@@H]1CCC(C)(C)[C@@]2(O)[C@H]1C[C@H]1CC3=C(CCO3)C(=O)[C@H]1[C@H]2O	2356708408	OWCKWTKVAJBXMP-SCGPYICTSA-N	364.438	1.730	30	1	FDEF	
C=CCSC[C@H]1O[C@@H](n2cnc3c([N+](=O)[O-])cccc32)[C@H](O)[C@@H]1O	28956615	WGWZOLCCSRRIRA-NMFUWQPSSA-N	351.384	1.483	30	1	FDEF	
CCCCCCCCCC[S@](=O)CCC(=O)NC(CO)(CO)CO	43938982	KYVLRSMQGGSRFQ-XMMPIXPASA-N	365.536	1.098	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(C)=O)[C@@H]12	238786555	SUWJOVRSVSYSQN-FZKXPKAWSA-N	364.394	1.845	30	1	FDEF	
CC[C@@H](CC#N)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1	95586703	HQCLTUFEAMWZDV-JTQLQIEISA-N	362.411	1.734	30	1	FDEF	
Cc1c(C)c2c(c(N)c1C#N)C(=O)N(OS(=O)(=O)c1ccccc1)C2=O	1859594	NDSQVXLQJGMRKS-UHFFFAOYSA-N	371.374	1.674	30	1	FDEF	
C=C(C(=O)O)[C@@H]1CC[C@@H]2[C@@H](C1)C(=O)[C@@H](O)[C@@H]1C(C)(C)[C@@H]3CC(=O)[C@@]21CO3	101419256	DCJJUTZMNJHUQM-JFXQZULESA-N	362.422	1.604	30	1	FDEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)[C@](C)(O)CC[C@H]2O	2356526741	JROSFLRPNMYWEE-JTBPYRKJSA-N	368.470	1.849	30	1	FDEF	
CNOC(=O)c1ccc(C)c(CCCn2cnc3c2NC=NC[C@H]3O)c1	34633649	VLOVJJNVLZDKLQ-OAHLLOKOSA-N	357.414	1.603	30	1	FDEF	
CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccccc2)c(F)c1	225150288	YRYSMWJLDDMZSX-HNNXBMFYSA-N	359.357	1.185	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	238766917	QSOMGPFBPSJEFH-WSIAJHGZSA-N	350.411	1.911	30	1	FDEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)C	95726596	HFIRZKUFFXEASU-CLCXKQKWSA-N	371.481	1.625	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)C)C(C)=CCC[C@]1(C)O[C@H]21	2356378701	UCYSLWNYIDTIAT-OGTAQYDNSA-N	350.411	1.911	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	104877552	GAQSCLQIDHHPEE-SCTKGDQLSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
N#CCNC(=O)[C@H](CSCc1ccncc1)NC(=O)c1ccccc1	82064819	YBZMQYCDPMQOLB-INIZCTEOSA-N	354.435	1.753	30	1	FDEF	
CC[C@H](C(=O)O)N1Cc2sc(C#Cc3ccccn3)cc2S1(=O)=O	95601149	PEHPKJRGFSEUSC-CYBMUJFWSA-N	362.432	1.910	30	1	FDEF	
CC(C)c1nn(C)c2c1[C@]1(NCC2)c2ccccc2OC(=O)[C@@H]1[N+](=O)[O-]	962914330	FKXDQFPVYQQPKZ-FUHWJXTLSA-N	356.382	1.497	30	1	FDEF	
C#C[C@H](CC(=O)OC)NC(=O)c1cccc(Oc2cc(CN)ncn2)c1	1857566461	XIVRZNXMOAFFMK-CYBMUJFWSA-N	354.366	1.022	30	1	FDEF	
C[n+]1c(-c2ccc(/C=N/Nc3nnc(S)n3N)cc2)cn2ccccc21	26835522	QWLIKGSEKGDDFH-VXLYETTFSA-O	365.446	1.471	30	1	FDEF	
NC(=O)[C@H](Cc1ccc(OC[C@@H]2CO2)cc1)NC(=O)OCc1ccccc1	27105873	NMRRVGGGQDUPKJ-MSOLQXFVSA-N	370.405	1.787	30	1	FDEF	
O=C1C(F)=C(N(CCO)CCO)C(=O)c2c(F)c(F)c(F)c(F)c21	66258730	DDDIUKJYQONWEV-UHFFFAOYSA-N	351.227	1.090	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(C)=O)C[C@@H](OC(C)=O)[C@H]12	2356648330	WXJRUJMVUYACEN-KURKYZTESA-N	364.394	1.608	30	1	FDEF	
C[C@@H]1SC(=C2C=CC=CC2=O)N[C@@H]1[C@@H]1SC[C@](C)(C(=O)O)N1C	2356704327	POSGHHRHGGIMCK-HDYOVNNMSA-N	352.481	1.835	30	1	FDEF	
N#Cc1ccc(N(Cc2cccc(OS(N)(=O)=O)c2)n2cnnc2)cc1	13524154	JMRUCVUWADOSJK-UHFFFAOYSA-N	370.394	1.202	30	1	FDEF	
C[C@]1(C(=O)O)CCC[C@](C)([C@@H]2CC[C@H]3C[C@@]2(C=O)C[C@]3(O)CO)[C@@H]1C=O	2356453394	WUQGYBKYEFNLES-RACZYMRGSA-N	366.454	1.811	30	1	FDEF	
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2c(F)cccc2F)cc1	73138517	RHZVMGFAPAXBKP-UHFFFAOYSA-N	354.338	1.179	30	1	FDEF	
CCCCCCCCCCOC(=O)COC1=C(O)C(=O)O[C@@H]1[C@H](O)CO	43241980	MDIICUASCHLVRV-CZUORRHYSA-N	374.430	1.735	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)/C(C)=C/C)C3=C(CO)C(=O)O[C@@H]3[C@H]12	238738550	DWQGFLLRGZHSCV-FGSLMONWSA-N	362.422	1.816	30	1	FDEF	
C=C(COC)C(=O)O[C@@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	13326294	LRQDJQJODRPQSX-KHHDSSOXSA-N	360.406	1.712	30	1	FDEF	biogenic
O=C(NCCS(=O)(=O)O)[C@H](CS)Cc1cccc2ccccc12	13449868	OUBJJDFMWUDWTB-AWEZNQCLSA-N	353.465	1.932	30	1	FDEF	
CC(=O)[C@]1(O)C=C(NC(=O)C=CC=CC=CC2CCCCC2)C(=O)C[C@H]1O	2356419034	FCCLSTZNVTWQAD-TZIWHRDSSA-N	373.449	1.889	30	1	FDEF	
COc1ccc(CNC(=O)[C@@H]2C(=O)N(O)C(=O)c3ccccc32)c(OC)c1	103138348	VEXNNTLYFREDFU-MRXNPFEDSA-N	370.361	1.475	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=CCC[C@](O)(CO)[C@@H](O)C[C@H]12	2356554403	OZILXJUBBKPMRE-GJNTUIEKSA-N	366.454	1.386	30	1	FDEF	
CC(=O)N1c2ccccc2[C@]23CCN4CC(=CCO)[C@@H](C[C@H]42)[C@@H](C=O)[C@H]13	2356664500	XHSGZRBNDZRGLN-RLVOKJKJSA-N	352.434	1.501	30	1	FDEF	
C=C(/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@@H](O)[C@H]2C(C)(C)CCC[C@]21C)[C@H](O)CO	85992926	VJXXTZUXTRIHAZ-UPGWTJSZSA-N	354.487	1.387	30	1	FDEF	in-man
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)C/C=C(\C)[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@H]12	238747198	BXFQVBKJGJTIAT-UVCGALQKSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)C[C@@]1(C)[C@H](O)CC/C(=C\OC(C)=O)[C@H]21	238777062	HHYGYBYYRBPLMZ-IGISSTIESA-N	364.394	1.644	30	1	FDEF	
CC(=O)O[C@@H]1C[C@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]1N2C	299807601	VWLYBAPMGHPDLB-MUIFIZLQSA-N	353.440	1.867	30	1	FDEF	
CN(C)C(=O)c1ccc2c(c1)[C@H](c1ccc(B3OCCCO3)cc1)NCC2	962924218	ODLOPWPKTVNSSI-FQEVSTJZSA-N	364.254	1.756	30	1	FDEF	
COC(=O)C1=C(N=c2cc[nH]cc2)O/C(=C\c2c[nH]c3ncccc23)C1=O	1772637284	KVPDHFDQTRSNFW-ZROIWOOFSA-N	362.345	1.817	30	1	FDEF	
CC(C)[C@H](NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1	13679172	ALAZHGPNVAHHCA-PXNSSMCTSA-N	356.470	1.994	30	1	FDEF	
CO/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	59243187	VWOIFQZBOVNOIX-JLZRBPDOSA-N	370.449	1.959	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21	2356617683	MSFRPQRZSHPFPM-SPABQMGBSA-N	362.422	1.672	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@]1(C)[C@H](O)C[C@@H](OC(C)=O)C(=C)[C@@H]21	2356692608	DYPXGINTNOGADL-GSQPMIBASA-N	364.394	1.295	30	1	FDEF	
O=C(/C=C/c1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C2)NO	72178022	STCUWCYDLVMFEY-GQCTYLIASA-N	350.421	1.971	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	257422447	GAQSCLQIDHHPEE-GQHZOJGQSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
N#CCC(=O)N1CCC[C@H](n2nc(Br)c3c(N)ncnc32)C1	1857559728	DFXLCUYIRRGLPY-QMMMGPOBSA-N	364.207	1.248	30	1	FDEF	
CCC(=O)N(O)C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1	653804971	GMTQRJICCYXLQG-CYBMUJFWSA-N	367.377	1.615	30	1	FDEF	
N#C/N=C(/NCCNc1nccc(N)n1)NCCSc1ccccc1	169327598	DMRPXOXQOJCTMB-UHFFFAOYSA-N	356.459	1.279	30	1	FDEF	
Cc1cccc(-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)c1	1857608753	BZXWKKMEMXJESZ-HNNXBMFYSA-N	360.418	1.295	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)/C(=C/CO)CO)[C@H]12	263610152	VWJYWGYJIDQUEG-ZRQYAWTBSA-N	362.422	1.984	30	1	FDEF	
COc1ccc(CNC(=O)[C@H]2C(=O)N(O)C(=O)c3ccccc32)c(OC)c1	103138345	VEXNNTLYFREDFU-INIZCTEOSA-N	370.361	1.475	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OCC(C)C)[C@H]12)O3	2356747545	COIVGJQSSOZFQJ-MVCWPVRBSA-N	352.427	1.704	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C(C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	85856646	OPVVAVBJTXAZFL-BFCDJWMUSA-N	360.406	1.593	30	1	FDEF	
CN(C)CC(=O)N1[C@@H](C#N)[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1CO	95896029	DHQVUVXQKYPOOQ-ONTIZHBOSA-N	365.477	1.969	30	1	FDEF	
C=C[C@@]1(C)C=C2C(=O)[C@]3(O)OC(=O)[C@]4(CC[C@@H]5C[C@@H]5[C@]43C)[C@]2(O)C(=O)C1	238759677	BFIYCYMXCAPNLO-UFCDETOUSA-N	358.390	1.060	30	1	FDEF	
C=C1C[C@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\COC(C)=O)CC[C@H]1O	238757407	ROXZZMKLPPTMBG-DXDYINLZSA-N	364.394	1.606	30	1	FDEF	
CSc1nnc([C@@H]2C[C@@H](S)CN2S(C)(=O)=O)n1-c1ccccc1	13443271	ITNKSMAQODCFDC-NEPJUHHUSA-N	370.525	1.994	30	1	FDEF	
CC(C)(CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N	13679189	VKFKZRVCMJZWMP-SFHVURJKSA-N	368.481	1.844	30	1	FDEF	
C=CC(C)(C)[C@]12C=C(OC)C(=O)N3[C@@H](C)C(=O)N[C@]31N(O)c1ccccc12	2356335392	YXPGFDAICHAMPT-KNMUDHKVSA-N	369.421	1.890	30	1	FDEF	
COCOc1cc(OC)c(Br)cc1C/C(=N/O)C(=O)OC	6483088	LPUXGDFUGOOBRQ-GDNBJRDFSA-N	362.176	1.986	30	1	FDEF	
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3NC(=O)c1ccncc1	28108776	KWVNSLKXALBHMT-LBPRGKRZSA-N	363.377	1.122	30	1	FDEF	
CCNC(=O)OCc1c2c(n3c1[C@H](O)CCC3)C(=O)C(C)=C(OC)C2=O	29344296	OGPRSOSULPJQJR-LLVKDONJSA-N	362.382	1.861	30	1	FDEF	
COc1cc(O)c2c(c1)[C@@H]1O[C@@H]1CC[C@H](O)[C@H](O)C=CC[C@H](C)OC2=O	2356480553	IDIVCUJKNPAADU-ANDMYVKXSA-N	364.394	1.848	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(CO)=C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356615161	WWQFQBLLNPLMNS-KURKYZTESA-N	362.422	1.984	30	1	FDEF	
C[C@@H]1SC(=C2C=CC=CC2=O)N[C@@H]1[C@H]1SC[C@](C)(C(=O)O)N1C	2356704329	POSGHHRHGGIMCK-SFZBDCOOSA-N	352.481	1.835	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]12	30726821	VOOFFTMORIBISQ-PQVANJKFSA-N	350.411	1.673	30	1	FDEF	biogenic,in-vitro
COc1ccc2ncccc2c1-n1ncc(C(=O)N=C(N)N)c1C1CC1	138132626	FTPFZLXRKSSAMX-UHFFFAOYSA-N	350.382	1.720	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](O)[C@H]12	238770944	QFJNAUKGMNMIGV-QDJIZDALSA-N	366.410	1.375	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C\C)[C@@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@H](O)C[C@@H]1O	257539237	SDFKKMBWIQKUOQ-UMWNEJFXSA-N	362.422	1.980	30	1	FDEF	endogenous,in-man
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]21	5158260	HTMCLLSRQWRPTN-ITRNXJSWSA-N	360.362	1.136	30	1	FDEF	biogenic
C#CCOc1cc(-n2nnc3nn(CC=C)cc3c2=O)c(F)cc1Cl	103288656	HPPKWRVRPYCTCN-UHFFFAOYSA-N	359.748	1.968	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C[C@H](O)[C@@](C)(O)[C@@H]12	2356460001	GTTFSYDGVYKYEZ-SPABQMGBSA-N	362.422	1.814	30	1	FDEF	
CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)[C@@H]3C=CC(=O)[C@@]31C)OC(=O)[C@@H]2C[C@H](C)O	2356565119	PRUWJMBEBMDNFV-DAKCYIGXSA-N	350.411	1.648	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)C(C)C)[C@@H](O)[C@@]12O	2356651212	FZIMMWCUIWUUCH-YYAJDYIMSA-N	350.411	1.814	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@H](O)/C=C\[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	195419456	QUQPZVOBOIBITF-AYMQHILESA-N	362.422	1.980	30	1	FDEF	
COc1ccc2c3c1O[C@@H]1C(=NOCC(=O)O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	2356343884	WKJYCUVUZIIMJA-BZLSQUIXSA-N	372.421	1.821	30	1	FDEF	
C=C1[C@H]2C(=O)C[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4C[C@H](O)[C@]3([C@H]2O)[C@@H]1O	2356488965	FGYQZPQGLLDXOH-RYDVRPLBSA-N	350.455	1.038	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=CCO)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C	2356661894	UJLQALWIOWWORR-SAGLZJIZSA-N	362.422	1.695	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1[C@H](O)[C@@H]3O[C@]3(C)[C@@H]12	2356674550	MPFFCRCWUIPBMC-YEMAKBFRSA-N	360.406	1.831	30	1	FDEF	
CSc1nc(Cl)c(C#N)c(NCc2ccc(S(N)(=O)=O)cc2)n1	64527429	KPGBMKKTYAQUGK-UHFFFAOYSA-N	369.859	1.983	30	1	FDEF	
CCCCS(=O)(=O)N1CCC[C@@H]1C(=O)N[C@@H](C=O)Cc1ccccc1	36287408	QMXJGKCMTOHGDZ-IAGOWNOFSA-N	366.483	1.507	30	1	FDEF	
CC1(C)[C@H]2O[C@H]2[C@H]2[C@](C)(O)[C@@H]3CC[C@@H]4C[C@@]3(C[C@@H](O)[C@@]21O)C[C@@]4(C)O	238756507	UCEOGSQQZCBNNA-KZMJRVOCSA-N	352.471	1.214	30	1	FDEF	
Nc1ncnc(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880437	LQELOTOFBRTPSS-UHFFFAOYSA-N	351.193	1.782	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@@]12O	2356550752	YQGDTKJBNXASAN-PKZSZHAESA-N	364.394	1.186	30	1	FDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356673488	JVQAWRVRFFTROR-FEHRBRRCSA-N	362.422	1.814	30	1	FDEF	
N#Cc1ccc2c(c1)c([C@H]1NS(=O)(=O)c3ccccc31)cn2CC(=O)O	49115967	GFTCHJMXHPFNPV-SFHVURJKSA-N	367.386	1.979	30	1	FDEF	
CCCS(=O)(=O)N1CCC(c2nc3nc(C#N)c(C#N)nc3[nH]2)CC1	586952738	MVDRNNPVRBRIBT-UHFFFAOYSA-N	359.415	1.015	30	1	FDEF	
O=CC(C=O)c1ccc(-c2nc3c(O)nc(S)nc3[nH]2)cc1[N+](=O)[O-]	587262333	RQGHXNJTKLMHSD-UHFFFAOYSA-N	359.323	1.404	30	1	FDEF	
C=C1C[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	2356331635	MAAGHJOYEMWLNT-YQDJYLBVSA-N	372.461	1.724	30	1	FDEF	
CCOC(=O)c1ccc(=O)n([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)n1	27557929	ZOODAVZVCKRDJR-SJORKVTESA-N	369.377	1.413	30	1	FDEF	
C=C1[C@@H](O)CC2=C(CO)C[C@H](OC(=O)/C(C)=C\C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	85929978	IKPWGGAKSUAMDL-YOPKVLQSSA-N	360.406	1.592	30	1	FDEF	
C=C1C(=O)C(C(C)C)=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)C3=C[C@@]12O	39030750	WRNBXNJPKBYCIY-NSBANYLGSA-N	362.466	1.924	30	1	FDEF	biogenic
N=c1[nH]c2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)nc-2c(Cl)[nH]1	587261833	KASOCNGJSBLXKC-UHFFFAOYSA-N	360.717	1.427	30	1	FDEF	
C=C(C(=O)O[C@H]1[C@H]2[C@@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C)[C@@H](C)O	14501360	WFHQGSWLRAMECY-JTAIKEJBSA-N	362.422	1.814	30	1	FDEF	
C[C@@H]1OC(=O)c2c(O)cc(O)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	169340384	ZGJXQLZYJWYEDT-MMQXKQHJSA-N	362.378	1.543	30	1	FDEF	
C[C@@H]1CN(C(=O)[C@@](C)(O)C(F)(F)F)CCN1C(=O)c1ccc(C#N)cc1	3941525	CQPMMSAANJNLLH-BDJLRTHQSA-N	369.343	1.544	30	1	FDEF	
O=C1C=C/C(=C2\CSC(NCc3ccc4c(c3)OCO4)=NN2)C(O)=C1	100563588	CTABIRZZYFQCLF-SEYXRHQNSA-N	357.391	1.947	30	3	FDEF	
CC(=O)OC[C@@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@]2(C)[C@@]12CO2	103885658	AUGQEEXBDZWUJY-WJSCBVJRSA-N	366.410	1.125	30	1	FDEF	
C#CCN(C[C@@H]1CCc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)O)cc1	28254183	NLUYCHXZUFSXEE-GFCCVEGCSA-N	352.394	1.295	30	1	FDEF	
C=C1C(=O)[C@@]23C(=O)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](O)OC[C@@]54[C@@H]2CC[C@H]1[C@@H]3O	2356567978	CTIGXMGFKDJDRU-HEIORIJQSA-N	362.422	1.195	30	1	FDEF	
C=C1[C@@H](OC(C)=O)C[C@@H](O)[C@]2(C)CCC3=C(COC(C)=O)C(=O)O[C@@H]3[C@H]12	70454915	RLPORGYBFRWYDX-OREBXVKISA-N	364.394	1.440	30	1	FDEF	biogenic,in-vitro
N#CCOc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	143059461	QPMSMEGRSPIYCY-OAHLLOKOSA-N	369.377	1.163	30	1	FDEF	
C=CCc1cccc2nc([C@@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12	587217970	DOKPTGZQBLLZBF-DGCLKSJQSA-N	374.397	1.116	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C/C)[C@@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@H](O)C[C@@H]1O	14808659	SDFKKMBWIQKUOQ-GFAUGLMASA-N	362.422	1.980	30	1	FDEF	
CCCCCCCCCCCC[S@](=O)C[C@@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O	169325172	HUSYWPAFNMYXEI-QIORSUKVSA-N	363.564	1.711	30	1	FDEF	
Cc1cc(C)cc(-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)c1	1857564677	FARDTPXSGUEEOZ-INIZCTEOSA-N	374.445	1.603	30	1	FDEF	
O=C(NO)[C@H]1CCCS(=O)(=O)N1Cc1ccc(-c2ccncc2)cc1	3817232	NVAYQDCPVGCOHV-MRXNPFEDSA-N	361.423	1.548	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(=CCO)CO)CC(=C)[C@H]1CC=C(C)[C@@H]12	2356677759	XNLIVSBSMQWLHV-RSJGLCBASA-N	360.406	1.449	30	1	FDEF	
CCOc1ccccc1N1C(SCC(N)=O)=NNC1=C1C=CC(=O)C=C1	96243310	ICMUJVYGQMEWHC-UHFFFAOYSA-N	370.434	1.891	30	3	FDEF	
CCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1	95663741	FHENCCKZWFFWDZ-UEXGIBASSA-N	354.450	1.602	30	1	FDEF	
CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587430269	ZZPSWWXNZOBAQG-QHRIQVFBSA-N	373.361	1.447	30	1	FDEF	
O=C1C=C/C(=C/C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NN1	587876788	NEEBLCBFQYXCFS-DXNYSGJVSA-N	350.205	1.730	30	1	FDEF	
C=C=CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)C(C)C)cc1	13561005	YUELYEUMPBPPER-OAHLLOKOSA-N	354.428	1.557	30	1	FDEF	
COCCOc1ncc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)cn1	169706372	GRXFYAOLPJROFV-HNNXBMFYSA-N	353.422	1.969	30	1	FDEF	
OC[C@H]1OC[C@H](B2OC3(CCCCC3)C3(CCCCC3)O2)[C@@H](O)[C@@H]1O	1857649926	JHLZNOSHQMTIJQ-ZJIFWQFVSA-N	354.252	1.410	30	1	FDEF	
COC1=C(c2ccc(O)cc2)C(=O)[C@@]2(O)O[C@]2(c2ccc(OC)cc2)C1=O	2356448331	ZPMGXRIYTXFROK-WOJBJXKFSA-N	368.341	1.524	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12)C[C@@H]1O[C@@]13C	105242320	ISXKHMGADCEXKD-DSBLOZHPSA-N	360.406	1.831	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](C)(O)[C@@H]1[C@@H](O)C=C(C)[C@H]21	2356598064	DJRGCAIZVJJQNU-JEGNEPSBSA-N	362.422	1.670	30	1	FDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C(=O)OC[C@]23CCC[C@]2(C)CO[C@@H](OC)[C@H]23)C1=O	2356653420	JJBNDYFPSDEMBS-UKIASNODSA-N	350.411	1.461	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CC[C@@H](OC(=O)C(C)C)C3=C[C@@H](OC3=O)[C@@H]12	2356679915	MICXHPXXJBFMET-FPCVCCKLSA-N	362.378	1.216	30	1	FDEF	
COc1cc(/C=C/C(=O)N[C@H](Cc2ccccc2)C(=O)NO)ccc1O	95588410	WTPRFHVTPIKAQA-TUPIDYKKSA-N	356.378	1.647	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3CC=C(C[C@@H](O)[C@@H]12)C[C@@](O)(C(C)C)C(=O)O3	1857630335	QVSVHUPBAYBNPB-QRXRQMIZSA-N	362.422	1.814	30	1	FDEF	
COc1cccc2c1[C@@H](O)[C@]1(O)[C@H]3C4=C(C[C@H]1O[C@@H]23)C[C@](C)(O)CC4=O	2356325481	OYXKPETZJCTWDM-OTPGXFAZSA-N	358.390	1.344	30	1	FDEF	
Cc1ccc(-n2nc(C)c(/C=N/C34CN5CN(CN(C5)C3)C4)c2O)cc1C	101656579	VBMUBJCGVOPLQZ-QPSGOUHRSA-N	366.469	1.480	30	1	FDEF	
CN(C)CC/N=C(\N)c1cccc(NC(=O)c2cccc(NC=O)c2)c1	27652280	FBVSRPSKAMWISJ-UHFFFAOYSA-N	353.426	1.774	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@@H]12	2356491421	KMJCZISDTGOTDT-FDMITFGQSA-N	362.422	1.980	30	1	FDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	35269742	NZZIQSLNNYQNAA-AWEZNQCLSA-N	374.441	1.661	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)[C@H](OC(=O)[C@H](C)CC)C[C@H]1O	238775482	RDUFWRJKBOIRBE-IQHHVVCESA-N	366.454	1.974	30	1	FDEF	
CCCCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OC)cc2)CC1	13520995	UZVVYDVVOHQVFV-UHFFFAOYSA-N	370.471	1.609	30	1	FDEF	
C[C@@H]1CC=C[C@H](O)[C@H](O)CC[C@H]2O[C@H]2c2cc(O)cc(O)c2C(=O)O1	2356493976	NIYNEOZUYHJSJS-BFPBOQCVSA-N	350.367	1.545	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@@H](OC(=O)C(=CC)CO)C[C@H]12	2356613892	BECAKOAOMVJCCU-XWTMOSNGSA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@H](OCC(C)C)[C@@H]12)O3	2356747543	COIVGJQSSOZFQJ-DYIPZHMLSA-N	352.427	1.704	30	1	FDEF	
COc1cc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)c(OC)c([N+](=O)[O-])c1	587260973	NJUGWLZHOLAYTE-UHFFFAOYSA-N	351.282	1.689	30	1	FDEF	
O=CC(C=O)c1ccc(-c2nc3cncc([N+](=O)[O-])c3[nH]2)cc1[N+](=O)[O-]	587262647	ZENBQOLHZGJEBI-UHFFFAOYSA-N	355.266	1.923	30	1	FDEF	
CCCCCCCN[C@@H](CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC	103296930	FRXTWZSJAGRCCM-BMQFZULRSA-N	374.478	1.702	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)CC(=C)[C@H]1[C@H]2C(C)=C[C@@H]1O	2356551211	UUJWTQUSRKDIDN-ZDRBWGSPSA-N	360.406	1.448	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@]4(C)O[C@H]4C[C@@H](O)[C@@]3(C)[C@@H](OC(=O)C(C)=CC)C[C@H]12	2356590252	IGYHYOUVNMWJAC-XCVKINALSA-N	362.422	1.911	30	1	FDEF	
CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)NC1=CC(=O)C=C[C@@]14O)[C@H]32	2356626735	HRCGRANBXMJFJR-IVAOSVALSA-N	368.433	1.201	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(CO)=C[C@@H](OC(=O)C(C)=CCO)[C@H]12	2356705323	FQEUAQSLRTUYJQ-KZNAEPCWSA-N	362.422	1.984	30	1	FDEF	
CC1(C)NC(=O)N(c2ccc(C#N)c(I)c2)C1=O	28395024	SAAMQMBVSLLXFF-UHFFFAOYSA-N	355.135	1.998	30	1	FDEF	
CCOC(=O)N1CCN(/[N+]([O-])=N/Oc2ccc([N+](=O)[O-])cc2C#N)CC1	84602680	CRQUIISEMQYDFS-SILNSSARSA-N	364.318	1.412	30	1	FDEF	
COc1cncc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c12	586928672	GSZMLKPCQLGYFK-UHFFFAOYSA-N	357.395	1.659	30	1	FDEF	
NC(=O)c1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1	587262081	NNJDCRMCXNPUHU-UHFFFAOYSA-N	352.306	1.718	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@@H]1O	13813151	BOJKULTULYSRAS-KTXIZYFBSA-N	350.455	1.963	30	1	FDEF	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CC[C@H]3N2CCCC2)C1=O	169324031	DOOJZAOLCJZCKJ-GFCCVEGCSA-N	373.409	1.923	30	1	FDEF	
C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)[C@]1(C)CO1	2356693220	CDLFKJLFYKQREE-WRJWIFFCSA-N	364.394	1.082	30	1	FDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	85800236	RKDWVYHBXWADKI-VYNXHZAXSA-N	364.438	1.902	30	1	FDEF	in-man
C=C(C)[C@H]1CC[C@@H]2C(=O)O[C@H]3[C@@H]2O[C@@]2(O[C@@H]1C(=O)[C@@]1(C)O[C@H]12)[C@@H]3C(=C)C	95557885	XEADZIJHKLPIKW-AHKVPDBVSA-N	360.406	1.927	30	1	FDEF	
COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O	96177040	NEQZWEXWOFPKOT-JADIVCKYSA-N	362.378	1.600	30	1	FDEF	
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)OCC#N)cc1	5781598	VUEMVRRTXLPPPX-KRWDZBQOSA-N	358.419	1.951	30	1	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N/OC)CC[C@]3(O)[C@H]1C5	169312287	HFDZDYNBYLFBHD-JVPNUMLJSA-N	356.422	1.735	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)CCC=C(COC(C)=O)C[C@@H](OC(=O)CO)[C@@H]12	2356451168	UVVWFZPOMJGETF-JJSROIJQSA-N	366.410	1.688	30	1	FDEF	
C=C1[C@H](O)[C@]23[C@H](O)[C@@H]1CC[C@@H]2[C@@]12CCC[C@](C)(CO)[C@@H]1C[C@@]3(O)OC2	2356832199	IAAAONATWJNDAH-JWPDHPQDSA-N	350.455	1.198	30	1	FDEF	
COC[C@](C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1C1CC2C1	219484198	BOYSWDYEONIIDR-RUZSNYSVSA-N	351.406	1.830	30	1	FDEF	
C#CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	169340704	QFRYDFCKSSJYOK-OAQYLSRUSA-N	358.353	1.693	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@@H]1[C@@]3(C)CC[C@@H](O3)[C@@]1(C)[C@@H]2O	2356687752	ZXMKKIYUEKMZHT-PQBVBHBCSA-N	362.422	1.911	30	1	FDEF	
C=C1[C@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2C[C@@H]4O[C@H]5O[C@@H](O)[C@H](C4(C)C)[C@]253)[C@@H]1O	653739802	YSTGBBSLCMJHMH-OSUOHMJXSA-N	362.422	1.351	30	1	FDEF	
C[C@@H](CC(=O)N1CCc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N	13679184	NZIWMJXVLALVCM-YJBOKZPZSA-N	354.454	1.454	30	1	FDEF	
CC[C@@H](C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(OC)cc1	169362712	UZLNTZNPSMNCRL-IUODEOHRSA-N	374.459	1.946	30	1	FDEF	
CN(C)c1ccc(-c2nnn(CC#CI)n2)cc1	3596905	MERJIYYXRLCVAJ-UHFFFAOYSA-N	353.167	1.802	30	1	FDEF	
N#Cc1cccc(-c2nc3cnc(N4CCNCC4)nc3n(C3CC3)c2=O)c1	4238528	XWYBIEFHCISIRV-UHFFFAOYSA-N	373.420	1.470	30	1	FDEF	
C[C@H]1CO[C@@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	52996725	OXRZFGLACMYMQB-LIXBPZJASA-N	362.401	1.645	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](N(C)C)[C@@H](O)[C@@]2(C)[C@@]12CO2	28013852	OUZMXLBDQGEHAL-ZLJUKNTDSA-N	351.443	1.123	30	1	FDEF	
CC1=C[C@@H]2O[C@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](O)[C@](C)([C@@]2(C=O)CC1)[C@]31CO1	100943857	GEBPUMCVRSRQBM-QWARZAFDSA-N	364.438	1.741	30	1	FDEF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1CC[C@]1(CO1)[C@H]2CC=C1C(=O)OC[C@@H]1O	2356574390	YKPLIKPPBOCWOJ-BXUPJIGPSA-N	366.454	1.175	30	1	FDEF	
C=C[C@]1(C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@]2(O)C(=C)C(=O)O[C@H]2[C@H]1C(=C)C	2356748667	PJQLULXCJWSZLM-JGCABRRYSA-N	362.422	1.836	30	1	FDEF	
C/C=C/c1ccccc1[C@@H]1[C@H](C#N)N(C(=O)CN2CCOCC2)[C@H]1CO	95866812	IHVCVTUFPWZREJ-MRAWCZLZSA-N	355.438	1.231	30	1	FDEF	
Cc1noc(-c2nc(C)c3c(c2N)C(=O)N(Cc2ccc(C#N)cc2)C3=O)n1	653755978	NVUAIWFJVKRUEP-UHFFFAOYSA-N	374.360	1.999	30	1	FDEF	
COC1=CC(=O)[C@H](O)[C@@H](C)[C@]12Oc1c(F)c(OC)cc(OC)c1C2=O	1772656573	JOSKKGVWUYVHQX-DKNUKLLMSA-N	352.314	1.267	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@]1(O)C[C@@H]3O[C@@]3(C)[C@@H]21	2356516058	KIIPATPYZGTRNR-IIXZGOPXSA-N	360.406	1.831	30	1	FDEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@](C)(O)C[C@]3(O)C1=O)C2(C)C	2356517639	PSYHYARVKXLDQQ-BLPWIMEYSA-N	350.455	1.588	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)C(C)=CC)[C@]3(C)[C@H](O)[C@@H]12	2356613731	WUMRXBPDXGXSJC-NZCPFPKHSA-N	364.438	1.750	30	1	FDEF	
ON=C1CCN(C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1	49111465	GILUFTNGIGIMQA-INIZCTEOSA-N	351.357	1.370	30	1	FDEF	
C[C@H]1CC/C(=N\Nc2ccccc2C(=O)O)c2ncc(C(=O)O)c(=O)n21	40466122	HLVACOKQXMSDTJ-PQHMUEMWSA-N	356.338	1.811	30	1	FDEF	
C/C1=C/[C@]2(O)OC[C@H]3O[C@]32CC[C@](C)(O)/C=C/C[C@](C)(O)[C@@H](O)CC1	238738643	VMELCOAFYKVXEQ-VDSWHDIVSA-N	354.443	1.172	30	1	FDEF	
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(C)[C@@]3(CO)CCC(C)=C[C@H]3O[C@H]1[C@]21CO1	2356413689	INNGXXRVGHCNRI-DRNBJPFNSA-N	366.410	1.125	30	1	FDEF	
C/C(=N\NC(=S)N1CCN(c2ccccn2)CC1)c1cccc[n+]1[O-]	27998085	ASKYZNJQCVUOTN-XMHGGMMESA-N	356.455	1.136	30	1	FDEF	
O=C1C=C[C@]2(O[C@@H]3c4c2ccc(O)c4[C@H](O)[C@H]2O[C@@H]32)c2cccc(O)c21	2356518246	KLUZLYJDODRQCZ-MDMHHNQBSA-N	350.326	1.980	30	1	FDEF	
O=C(O)c1cccc2c1CCN[C@@]21c2ccccc2OC(=O)[C@@H]1[N+](=O)[O-]	963136142	YTEYDYYHHGJXKS-MAUKXSAKSA-N	354.318	1.338	30	1	FDEF	
CC(C)[C@@H](NC(=O)CCNCC(=O)N1CCC[C@H]1C#N)c1ccccc1	13679169	ALAZHGPNVAHHCA-FXAWDEMLSA-N	356.470	1.994	30	1	FDEF	
C/C=C(/C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(C)=C\[C@@H]2OC(=O)[C@@]3(CO3)[C@@H]21	169478588	IYLODBKNRRIKNH-DWJUFABDSA-N	374.389	1.767	30	1	FDEF	
C=C1C[C@H](OC(=O)C2=C[C@H](O)OC2)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@H]2C[C@H]12	2356287556	LLSFCQJEAXYIHK-PDCGBLAGSA-N	358.390	1.813	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)C=C(C)CO)[C@@H]12	2356557681	XASUPPZARYDYSP-YQVWRLOYSA-N	362.422	1.984	30	1	FDEF	
N#Cc1cc(Br)c2[nH]c([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2c1	587971280	XXYZLKDEVFCAQR-PSVAKVPMSA-N	350.128	1.696	30	1	FDEF	
OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N/CCCCCc3ccccc3)N12	1772651384	HWKPYVGSGZQBIA-LUSYBIMCSA-N	350.484	1.269	30	1	FDEF	
C/C(=N\OC[C@H](O)CNC(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1	169329043	LVBKXZAVEBUKAS-DQPIFXJKSA-N	371.503	1.427	30	1	FDEF	
C=CCSC[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC	1857554838	GHUIFWZERLHEDK-LBPRGKRZSA-N	369.439	1.903	30	1	FDEF	
CN(O)C(=O)CS(=O)(=O)[C@H](c1cccc2ccccc12)P(=O)(O)O	1857613274	ZVESHGXETCATEP-CQSZACIVSA-N	373.323	1.279	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@H](OC(=O)[C@@]3(C)CO3)[C@@H]12	2356677148	IYHIINOBWAWATF-QGKMCXCHSA-N	360.362	1.377	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12CCC[C@](C(=O)O)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	95884440	HILUWRPVFKJTAD-NHZBJXLTSA-N	362.378	1.345	30	1	FDEF	
COc1cc(C(=O)OCCCNC(=N)NCCS)cc(OC)c1O	95593000	PZMNXCCXYWATFG-UHFFFAOYSA-N	357.432	1.000	30	1	FDEF	
CN1C[C@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)C=C1CN	587583618	UGKIIDPSHSOYNQ-XLIONFOSSA-N	366.373	1.450	30	1	FDEF	
COc1ccc(C[C@@H]2SC(NN/C=C3\C=CC=CC3=O)=NC2=O)cc1	13122600	IWEAMZIPRVTDMP-BYIUCRAPSA-N	355.419	1.909	30	3	FDEF	
CC(=O)O[C@H]1C[C@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H]1N2C	169361170	VWLYBAPMGHPDLB-JHNDHUHGSA-N	353.440	1.867	30	1	FDEF	
Cc1ccc(NC[C@]2(N=Cc3ccccc3)O[C@H](CO)[C@@H](O)[C@H]2O)cc1	1857623019	ZNMOICNZBWEVDS-WTGUMLROSA-N	356.422	1.335	30	1	FDEF	
C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@H]1C(=O)C=C1C[C@H]3C[C@@]12CC[C@]3(O)CO	2356326669	ZEEVIJMUZUXRSM-VFVISPJDSA-N	350.455	1.185	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(O)=CCO)CC(=C)[C@@]1(O)CC=C(C)[C@H]21	2356464665	ACMDYZHCPNWXBE-INJPQVFBSA-N	362.378	1.087	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(CO)=C[C@H](OC(=O)C(C)=CC)[C@H]12	2356615160	WWQFQBLLNPLMNS-KSZLIROESA-N	362.422	1.984	30	1	FDEF	
CC#CC(=O)N[C@H]1CCCN(c2ccc(C(N)=O)c3[nH]c(C)c(C)c23)C1	1911579027	FINWLFMFLDVOFY-AWEZNQCLSA-N	352.438	1.992	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)C(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12	85690320	QOLGSSCWXRXSJG-QFNWCWRCSA-N	360.362	1.135	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H](OC(=O)C(C)C)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O	238781808	OMGBWNREQPGSKP-PGGXUPQSSA-N	352.427	1.584	30	1	FDEF	biogenic
CC(=O)/C(=C\NC(N)=O)[C@]1(C)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962765817	NNSRIXBDTIWRIQ-VJNRTPOASA-N	369.343	1.689	30	1	FDEF	
COc1ccc2c3c1O[C@H]1C(=O)/C(=C/N(C)C)C[C@H]4[C@H](C2)N(C)CC[C@]314	169368250	IGEDSEKZRDPCKN-IBDPUUGUSA-N	354.450	1.989	30	1	FDEF	
C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ncc(F)cc2F)C1=O	1857558249	NPWUFMSZZXYILP-SFHVURJKSA-N	370.315	1.881	30	1	FDEF	
COc1cc(Cc2cnc(N)nc2N)cc(C#CCCC(=O)O)c1OC	103179239	NTEDBEJGQHMAKR-UHFFFAOYSA-N	356.382	1.465	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](O)[C@]3(COC(=O)CC(C)C)C[C@H]12	2356575412	LWWMKUMNVVIUJC-ROYMAJFOSA-N	366.454	1.832	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@]23O[C@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]21)CO[C@H]3O	238742263	ZGXVZQZFVYSUDU-AXUGHBHHSA-N	362.378	1.169	30	1	FDEF	
CO[C@H]1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1	653851682	ZLXXFCBZQVBEGW-SHRNQRGKSA-N	360.391	1.878	30	1	FDEF	
C=C1C[C@@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=C[C@@H](O)[C@@H]12	13326059	URSFUQXOWSDQHB-AUYDAGNDSA-N	360.406	1.687	30	1	FDEF	
COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O	18167067	QXPNJMHRUZCEAP-NIMAELOESA-N	364.394	1.520	30	1	FDEF	
COC(=O)[C@]1(O)C(=O)[C@@]2(CC=C(C)C)C[C@H](O)C(C)(C)OC2=C1C(C)=O	1857615890	ZQRQLDLOXZSDNY-YXKWSERDSA-N	366.410	1.219	30	1	FDEF	
O=C1C=CC=C/C1=C1\NN=C(S[C@H]2CC(=O)N(c3ccccc3)C2=O)O1	100565139	HNCRJRCFKCGWFL-QXPQOBGOSA-N	367.386	1.849	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)C(C)=CC)[C@]3(C)[C@@H](O)[C@H]12	2356613733	WUMRXBPDXGXSJC-ZVCUECHXSA-N	364.438	1.750	30	1	FDEF	
CCC(=O)N1CCCCN2[C@H](CO)[C@@H](c3ccc(C#CCOC)cc3)[C@H]2C1	95875210	VBJBTCHVRYCARW-SJBKTWHCSA-N	370.493	1.846	30	1	FDEF	
CN(C)C[C@H](NC(=O)c1cccc(-c2cccnc2)c1)C(=O)NCC#N	621428602	FBYBDOCXSUIPED-KRWDZBQOSA-N	351.410	1.048	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(/CO)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	299844137	LMMIAIJOVZTZBV-RRKRRVKQSA-N	362.422	1.982	30	1	FDEF	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	587231806	RBYSNZGFWURKMX-GHMZBOCLSA-N	353.386	1.133	30	1	FDEF	
O=C(O)c1cccc2c1CCN[C@@]21c2ccccc2OC(=O)[C@H]1[N+](=O)[O-]	963136140	YTEYDYYHHGJXKS-CRAIPNDOSA-N	354.318	1.338	30	1	FDEF	
CO/N=C1\CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169369081	VWOIFQZBOVNOIX-OFOZLZDCSA-N	370.449	1.959	30	1	FDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(Cl)cn3)C[C@@H]21	100079462	UGAJFBJKPIYEMY-CKENWRIRSA-N	363.824	1.222	30	1	FDEF	
CC[S@](=O)c1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N)cc1)[n+]2C	26834119	CGTWWBNRVWICDG-FQGHIUQDSA-N	369.474	1.375	30	1	FDEF	
COc1cc(CCN=CC=C2C=C(C(=O)O)N[C@H](C(=O)O)C2)ccc1O	2356493414	SBHOSQZNRDXQAX-AWEZNQCLSA-N	360.366	1.356	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C=C[C@](C)(O)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356596735	QUQPZVOBOIBITF-PANQXIRQSA-N	362.422	1.980	30	1	FDEF	
NC(=O)c1cc2n(n1)-c1cc(C#C[C@]3(O)CCC[C@@H]3F)ccc1OCC2	220010548	STRBREBEYWCQMF-PKOBYXMFSA-N	355.369	1.511	30	1	FDEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(CN(C)C(CN)=CC2=O)N1	587760501	KLSGYONTUDZOOC-XXFAHNHDSA-N	368.250	1.675	30	1	FDEF	
COC(=O)[C@@]12Oc3ccc(O)cc3[C@H]1C(=O)C(O)=C2c1ccc(O)c(O)c1	14718532	MWJUVQKVZFIANK-KXBFYZLASA-N	370.313	1.743	30	1	FDEF	endogenous,in-man
C=C[C@]1(C)C=C2[C@@H](O)[C@@]3(O)OC[C@@]4(CCCC(C)(C)[C@@]43O)[C@@]2(O)CC1	169642851	BGGZYIXXXYYDAY-YJKDXWGCSA-N	350.455	1.651	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(Cn1cc(CCO)nn1)=CCC[C@@]1(C)O[C@@H]21	1857765979	AWTNRAPSOFGPMV-LSTDLKDCSA-N	359.426	1.569	30	1	FDEF	
C[C@@H]1CC/C(=N\Nc2ccccc2C(=O)O)c2ncc(C(=O)NO)c(=O)n21	100761014	YZDOFYWRPVZVQD-FLNUOUKISA-N	371.353	1.232	30	1	FDEF	
N#C[C@@H]1CC=NN1C(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1	28372766	FARSJHLMCKSQJK-HOTGVXAUSA-N	357.414	1.521	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)[C@H](O)C=C[C@H](C)C[C@H]2OC(=O)C(=C)[C@@H]12	2356450849	KVLMLWOPQQHTJN-NHZZTBGDSA-N	350.411	1.670	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@](O)(C[C@@H]2O)C(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356635944	PKPVGZROZJWCTE-PVJFWNNRSA-N	364.394	1.151	30	1	FDEF	
C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5C(=O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O	84618636	SRJNXCJOSYYMRK-FWBVDVMYSA-N	360.406	1.404	30	1	FDEF	
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@@H](O1)[C@](C)(O)CC[C@H]2O	238741963	JROSFLRPNMYWEE-IDRWLXGUSA-N	368.470	1.849	30	1	FDEF	
C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@@H]2C)[C@@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]21C	169290732	NOASRRBRAULRFQ-AKPNHRGLSA-N	362.422	1.814	30	1	FDEF	
C=CC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1cccc(C#N)c1	1857557713	ZRRIIFIKDKTFDA-UHFFFAOYSA-N	374.356	1.851	30	1	FDEF	
S=C(NCc1ccco1)N/N=C/C=N/NC(=S)NCc1ccco1	100404542	RNYPJBDPXTUYQQ-QJZPKIEXSA-N	364.456	1.473	30	1	FDEF	
COc1cccc2c1[C@H](O)[C@]1(O)C[C@H](O)C3=C(C(=O)C[C@H](C)C3)[C@@H]1[C@@H]2O	2356786115	ZABONNSZLGNAQX-WFRXLLLZSA-N	360.406	1.183	30	1	FDEF	
Cc1ccc(S(=O)(=O)N(CCN=[N+]=[N-])[C@@H](C(=O)NO)C(C)C)cc1	96934264	ZTOBNNQGIRZHDO-CYBMUJFWSA-N	355.420	1.826	30	1	FDEF	
N#CCCCS(=O)(=O)c1nnnn1-c1ccc(F)cc1Br	13815233	HSJGGLDISHKFPC-UHFFFAOYSA-N	374.195	1.641	30	1	FDEF	
O=C[C@H]1CSCN1C(=O)[C@H]1CSCN1C(=O)OCc1ccccc1	596274	PXOOURXXVOQWQK-UONOGXRCSA-N	366.464	1.799	30	1	FDEF	
C=C1C[C@H](OC(=O)C(C)=CCO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H](C)C(=O)C[C@H]12	2356463549	DLQODZPFIGJMPC-APFCHRASSA-N	360.406	1.736	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@H](OC(=O)[C@]3(C)CO3)[C@H]12	2356677149	IYHIINOBWAWATF-UPCNGNSLSA-N	360.362	1.377	30	1	FDEF	
C=C1C(=O)[C@@]23CC[C@]4(O)[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2[C@H](O)[C@H](O)[C@H]1C3	2356698501	YQRGOJPHCPVSIO-CMEATTFCSA-N	364.438	1.276	30	1	FDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1C=C1NC(=O)[C@](CO)(OC)NC1=O	2356804977	VCCYZSJJWBGBNJ-FQEVSTJZSA-N	369.421	1.553	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@@H]12)O3	299805916	BMVJFNLJSZHNNS-LDFRBXGKSA-N	374.389	1.527	30	1	FDEF	
C=C(Br)CNC(=O)CCC(=O)NCC(=C)Br	1639306	FDJHVJCHHQELFM-UHFFFAOYSA-N	354.042	1.816	30	1	FDEF	
COC(=O)N(C[C@H]1CCOC1)/C(=N/[N+](=O)[O-])N(C)Cc1ccccc1	103291774	AOKFQKIAOSZQIJ-DHSYKJLNSA-N	350.375	1.771	30	1	FDEF	
C=CCNC(=O)C(C)(C)N(CCCN1CCOCC1)C(=O)c1cccnc1	28953377	JFQHXUPMSXDMSM-UHFFFAOYSA-N	374.485	1.327	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H]2C[C@H]12	238738219	RDTCGLIOAVLUHK-JLPGVDNTSA-N	360.406	1.449	30	1	FDEF	
Cc1ccc(NC[C@]2(/N=C/c3ccccc3)O[C@H](CO)[C@H](O)[C@@H]2O)cc1	254047476	ZNMOICNZBWEVDS-BKSMZJSLSA-N	356.422	1.335	30	3	FDEF	
COc1cc2c(cc1NS(=O)(=O)c1cccc(C#N)c1)n(C)c(=O)n2C	8608641	STNHMRPSFGWNKM-UHFFFAOYSA-N	372.406	1.558	30	1	FDEF	
C=C1C[C@]23C[C@]1(O)CC[C@@H]2[C@]12CC=C[C@](C(=O)O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	104365950	OCSSJFLGODGXOU-NKTGVWSTSA-N	360.362	1.121	30	1	FDEF	in-man
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@H]1O[C@@]1(C)CCC=C(C)[C@H]2OC(=O)C(C)C	2356534558	FKAXTWSRTCKBKT-VMKZXYDASA-N	350.411	1.911	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@@H](OC(=O)C(=CC)CO)[C@H]12	2356759328	DTSKIDAIGJZSRS-KZNAEPCWSA-N	362.422	1.984	30	1	FDEF	
Cc1ccc(S(=O)(=O)ON2C(=O)c3ccc(N(C)C)cc3C2=O)cc1	38152146	NGVGSTJVILSNEQ-UHFFFAOYSA-N	360.391	1.978	30	1	FDEF	
O=C1CC[C@H](N2C(=O)c3ccc(C#Cc4ccccc4)cc3C2=O)C(=O)N1	45394238	PZDBMFUJKJPRPT-KRWDZBQOSA-N	358.353	1.488	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C(C)C)C[C@@]1(C)[C@H](O)C[C@@H](O)C(=C)[C@H]21	238757213	MJZRUYJMDZCXGT-DNDMEHIYSA-N	350.411	1.360	30	1	FDEF	
COC(=O)[C@@]1(c2cc3ccccc3[nH]2)COC[C@H]2O[C@@]23CN(C)CC[C@H]13	238731573	ZRHIVYJLFXQRDR-WSTLGDPDSA-N	356.422	1.698	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)C(C)(C)O)=C/C[C@H]12	13324781	KJTMBRWYNYBORC-MKWKEYBLSA-N	350.411	1.817	30	1	FDEF	
C/C=C(\C)C(=O)O[C@H]1[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]21C	169290734	NOASRRBRAULRFQ-JPCKMIMXSA-N	362.422	1.814	30	1	FDEF	
C=CCc1cc(NC(=O)NCC)ccc1OC[C@@H](O)CNC(C)(C)CO	169317305	ANKWEBQZACZBQT-INIZCTEOSA-N	365.474	1.657	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(O)=CCO)CC(=C)[C@@]1(O)CC=C(C)[C@@H]21	2356464668	ACMDYZHCPNWXBE-TVEAVKIZSA-N	362.378	1.087	30	1	FDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(C)=O)C3=C(COC(C)=O)C(=O)O[C@@H]3[C@@H]12	2356486838	FTPSTBSYEVZNTA-ZFSSFNRBSA-N	364.394	1.440	30	1	FDEF	
COC(=O)[C@]12CC=C3O[C@@H]4OC5(CCCCC5)O[C@@H]4[C@H]3[C@@H]1C(=O)C=CC2=O	6385107	HQZLAHBNJAJFOY-JZBZHOAESA-N	374.389	1.806	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@]12CCC[C@](C(=O)O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	104365941	HILUWRPVFKJTAD-KCDRZHQZSA-N	362.378	1.345	30	1	FDEF	in-man
O=C1C(O)=C(c2ccc(O)cc2)C(=O)C2=C1c1ccc(O)cc1[C@]2(O)CO	2356634170	AAEDGQBSNHENEM-HXUWFJFHSA-N	366.325	1.166	30	1	FDEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(CO)[C@@H]1CC[C@]2(O)C(=O)CO	2356657780	TXZGUJHXOGBBMR-AZUBXHIKSA-N	362.466	1.783	30	1	FDEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(COC(C(=O)O)=CC2=O)N1	587832427	BRKOSEUHFUMWME-NZFNHWASSA-N	370.174	1.886	30	1	FDEF	
CC(C)(C)OC(=O)N1[C@@H](C(=O)O)Cc2ncsc2[C@H]1C(C=O)C=O	963137987	FSWBUQPWWXQJCI-GHMZBOCLSA-N	354.384	1.445	30	1	FDEF	
COC(=O)/C=C1\C(=O)C=C2[C@@H]3C[C@H]4C[C@H](CC[C@@]4(C)N21)[C@@]3(C)NC(C)=O	1655254	IVOIFIGQQDUQCP-CEOUWNMNSA-N	358.438	1.915	30	1	FDEF	
CC1=CC(=O)C[C@@H]2C(=O)O[C@H](C)[C@H](O)C=CC(=O)O[C@@H](C)CCC(=O)[C@@H]12	2356326613	XNLJWOTZIXOLJQ-ZSNATTDQSA-N	364.394	1.281	30	1	FDEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(-c3ccccc3)cn2)[C@H]1O	2356616700	CXNKYZHRJXCWCT-ZBRFXRBCSA-N	370.409	1.061	30	1	FDEF	
C=C(CCO)C(=O)O[C@@H]1CC(=C)[C@@H]2[C@H](O)C=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@@H]12	2356626530	BKXVKFZBVGELDQ-BLONOQDTSA-N	360.406	1.448	30	1	FDEF	
COc1cc([C@@H](C)C#Cc2c(C)nc(N)nc2N)cc(N2CCNCC2)c1	299853181	GVEYXGXQOWEQFF-ZDUSSCGKSA-N	366.469	1.523	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)C[C@@H](O)C(=C)C[C@H](OC(=O)/C(C)=C\C)[C@H]12	14808655	SDFKKMBWIQKUOQ-WIMRDFNRSA-N	362.422	1.980	30	1	FDEF	endogenous,in-man
C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)C1=CCOC1=O	14812731	KHQNSSJNIXVKMK-NGIYPOHESA-N	350.455	1.963	30	1	FDEF	
C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)[C@@H]1C5	100896116	XYNMWXGXZKKUFD-FCRQHZQGSA-N	365.433	1.981	30	1	FDEF	
N#Cc1ccc(N2C[C@H]3[C@H](NCC(=O)N4C[C@@H](F)C[C@H]4C#N)[C@H]3C2)c(F)c1	101180418	NWHZLDQPCBMVMD-LADRPBIPSA-N	371.391	1.184	30	1	FDEF	
N#Cc1ccc2nc(CO[C@@H]3CN(C(=O)C4CCOCC4)C[C@H]3F)[nH]c2c1	2356302467	WGHUDUJDEYERGV-RHSMWYFYSA-N	372.400	1.927	30	1	FDEF	
CO[C@@H]1OC(C(=O)N(C)CCN(C)C)=CC2=C1C(=O)c1ccccc1C2=O	29330231	XUOCMKCNTYOCLL-HXUWFJFHSA-N	370.405	1.269	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)[C@H](O)CC[C@](C)(O)[C@@H]21	2356631966	AUEFVUZSTJEROQ-YNQUTNGASA-N	364.438	1.894	30	1	FDEF	
CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)[C@H](O)[C@@H]3C(=O)C4=C(C[C@@H]3C[C@H]12)OCC4	2356708409	OWCKWTKVAJBXMP-ZHQNWRDISA-N	364.438	1.730	30	1	FDEF	
CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@H](OC(C)=O)C[C@@H]2[C@@H](/C=C/1C)OC(=O)[C@@H]2C	238735291	IKMSENMNMRIMLF-ZUVUBHDQSA-N	366.410	1.925	30	1	FDEF	
CC(C)(O)C#C[C@@H]1CC[C@@H]2OC[C@](C)(O)c3sc(C(N)=O)nc3[C@H]2C1	261180059	VWHKUIMJNWTIGS-YEGJMSHXSA-N	364.467	1.506	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	169372746	NHJUGASJCCCIPS-RJBYQVBTSA-N	364.394	1.333	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)CC(C)=C1C[C@H](O)[C@](C)(O)[C@H]12	2356410688	AUOBVBZKQVWAIQ-KXAVIWHGSA-N	364.438	1.894	30	1	FDEF	
COc1cc(CCN=CC=C2C=C(C(=O)O)N[C@@H](C(=O)O)C2)ccc1O	2356493415	SBHOSQZNRDXQAX-CQSZACIVSA-N	360.366	1.356	30	1	FDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]1(CO)CCC[C@@](C)(CC=O)[C@H]1C[C@H]3O	2356563649	LNZGSCAHRLPKJP-FUQDNFKLSA-N	362.466	1.638	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(C)C[C@@H](OC(=O)C(=CCO)CO)[C@@H]12	2356566648	OPVVAVBJTXAZFL-BRSBDYLESA-N	360.406	1.593	30	1	FDEF	
C=C1[C@@H]2[C@@H](C[C@H]1O)C(=C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]1[C@H](C)C(=O)O[C@@H]12	2356638035	PMEAIKAPEVRFCE-KLDBYEAGSA-N	350.411	1.217	30	1	FDEF	
CN(C)c1ccc(-c2nnc(Nc3ncc(C(=O)NO)cn3)s2)cc1	72126278	SWGHXLSUVWIYAM-UHFFFAOYSA-N	357.399	1.924	30	1	FDEF	
COc1ccc(/C=N/OC[C@H](O)CNC[C@@H](C)O)cc1OC1CCCC1	45256587	PDOXFCZAQAWBPK-BCIQXSPZSA-N	366.458	1.698	30	1	FDEF	
C=C1[C@H]2C[C@]3([C@H](C[C@@H]2O)[C@@]24[C@H](O)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@H]54)[C@@H]1O	255197516	AZAZKLKDEOMJBJ-HTUIXSMLSA-N	359.510	1.792	30	1	FDEF	
C=C1C=C(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)C(=O)NN1	587891115	OFHIOEVQKNUUEG-UHFFFAOYSA-N	350.205	1.730	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@@H]1O	13813160	BOJKULTULYSRAS-VMNIHESASA-N	350.455	1.963	30	1	FDEF	
C/C(=N\OC[C@@H](O)CNC(C)(C)C)c1ccc(S(=O)(=O)N(C)C)cc1	169329042	LVBKXZAVEBUKAS-SJPXOZHESA-N	371.503	1.427	30	1	FDEF	
C=C(/C=C/[C@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)[C@H](O)[C@]1(C)O)[C@@H](O)CO	100778732	VJXXTZUXTRIHAZ-XSVSECRKSA-N	354.487	1.387	30	1	FDEF	endogenous,in-man
O=C(NO)c1ccc2c(c1)C[C@@H](NS(=O)(=O)c1cccc(F)c1)CC2	113849544	ZACXBNMJKYCGEK-HNNXBMFYSA-N	364.398	1.781	30	1	FDEF	
C=C[C@@]12CCN3Cc4c([nH]c5ccccc45)[C@@](C(=O)OC)(CO1)[C@@]2(O)C3	2356566519	KVTCUOYRGHKESG-XUVXKRRUSA-N	354.406	1.484	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(CO)=C1C[C@@H]3O[C@]3(C)[C@H]12	2356639240	IWNYNBDVMJGLFZ-JDFNMSKQSA-N	360.406	1.832	30	1	FDEF	
CC1=CCC[C@@H]2[C@](C=O)(C[C@H](C)[C@]2(CO)CCC(=CCO)CO)[C@H]1O	2356699605	YQPHYWMBRHNPLF-AEEMCCEDSA-N	352.471	1.599	30	1	FDEF	
C=C1C[C@H](OC(=O)CC(C)(C)O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	40380188	FSKLYZXJGAAEQB-MGLAFYJRSA-N	362.422	1.670	30	1	FDEF	
CCCCCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N	139920057	GWAFUMQNESAOOJ-GVDBMIGSSA-N	363.458	1.568	30	1	FDEF	
C=C1[C@@H](OC(C)=O)C[C@@H](O)[C@]2(C)CCC3=C(COC(C)=O)C(=O)O[C@@H]3[C@@H]12	238732929	RLPORGYBFRWYDX-ATIFRJIPSA-N	364.394	1.440	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)[C@H](OC(=O)/C(C)=C\C)[C@H]12	238774867	TVTQPSMVJQOVBL-ZRGFYORISA-N	364.438	1.750	30	1	FDEF	
CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21	1857578685	VJOUFBNGJJGZAT-RGEXLXHISA-N	364.814	1.780	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)/C(=C/CO)CO)[C@@H]12	263610151	VWJYWGYJIDQUEG-SQGAUMQRSA-N	362.422	1.984	30	1	FDEF	
CC(=O)O[C@H]1[C@@H]2C=C[C@H]3C[C@@H](O)C[C@@H]4CC(=O)C(=C[C@H]3[C@H]2C[C@H]1C)C(=O)O4	2356579011	NQXQKOWVFXXLJS-RQTCTPMRSA-N	374.433	1.958	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@H](O)[C@@]12C	2356617956	YGMSBTYPDAMYOR-BWSNIAGRSA-N	364.438	1.846	30	1	FDEF	
C/C(=N\N)[C@@H]1C(=O)N=c2ccc(Br)cc2=C1c1ccccc1	36378051	HDZVZISOMMWSHD-LKKXKRCMSA-N	356.223	1.759	30	1	FDEF	
Cn1c(=O)n(Cc2ccc(C#N)cc2)c2c(N3CCC[C@@H](N)C3)ccnc21	199369558	XPRNENDCGIYDIX-MRXNPFEDSA-N	362.437	1.582	30	1	FDEF	
COCCNC(=O)c1cnc(N2CCCC2)nc1-c1ccc(C#N)cc1	82158967	LXVFDUNCHOIDSX-UHFFFAOYSA-N	351.410	1.992	30	1	FDEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](NC(C)=O)CC[C@@]3(O)[C@H]1C5	95555771	QBLACOWJHXDTQA-GQHLEUQBSA-N	370.449	1.237	30	1	FDEF	
CCO/N=C(/c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	8385590	VHSVOSBPTYGKBE-CYVLTUHYSA-N	361.362	1.080	30	3	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O)C[C@@H](O)C(=C)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356474451	SDFKKMBWIQKUOQ-ICUGJSFKSA-N	362.422	1.980	30	1	FDEF	
C=C(CO)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(COC(C)=O)=C2[C@@H]1OC(C)=O	2356506171	DUURXMLVWHXTHG-FZXCNUEYSA-N	350.411	1.961	30	1	FDEF	
C=C(CO)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(COC(C)=O)=C2[C@H]1OC(C)=O	2356506173	DUURXMLVWHXTHG-UPCNBGPOSA-N	350.411	1.961	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@](O)(CO)[C@@H]3C[C@@H]12	2356582989	DRKXWPAQDMUJGO-QHJVRGJGSA-N	350.411	1.362	30	1	FDEF	
CC(C)n1cnc2ccc3nc(/C(N)=N/CCN(C)C)sc3c2c1=O	34867382	QIYPQJHMRBXGMO-UHFFFAOYSA-N	358.471	1.854	30	1	FDEF	
C=C1C[C@H](OC(=O)[C@H](C)CO)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	238776389	PMEAIKAPEVRFCE-PJIMRDLMSA-N	350.411	1.217	30	1	FDEF	
C=C(CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)/C(C)=C/C)[C@@H](C1)N2C)C(=O)OC	238742400	AOYQAZNNRNVKSE-UZIKFZGWSA-N	365.426	1.762	30	1	FDEF	
COC(=O)C1=C(Nc2cc[nH]n2)O/C(=C\c2c[nH]c3ncccc23)C1=O	1772604319	ROLCHEVCTYPUAG-XFFZJAGNSA-N	351.322	1.723	30	1	FDEF	
O=C(O)CNC(=O)c1ncc(C#CCOc2ccc(Cl)cc2)cc1O	1857750073	AIKDJELJHUPYNG-UHFFFAOYSA-N	360.753	1.686	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(CO)C[C@@H](OC(=O)C(C)C)[C@H]12	2356575003	XFCNWLXZNCKFTE-FDQIELQPSA-N	350.411	1.912	30	1	FDEF	
C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@@](C)([C@@H](O)CC[C@@]3(C)CO)[C@]2(O)C(=O)C1	2356643662	ATNOHLXITGYFFR-UBAWBPMQSA-N	362.422	1.363	30	1	FDEF	
C=CCCC(=O)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40791281	IGYBAUZVPOMDOW-HUUCEWRRSA-N	364.467	1.569	30	1	FDEF	
C=C1C[C@H]2C(=O)N(Cc3cc(OC)ccc3OC)[C@H](C(=O)OCC)[C@H]1N2C	195257655	JIJVZOBIGREQOA-SZMVWBNQSA-N	374.437	1.607	30	1	FDEF	
C=CC[C@@H]1NS(=O)(=O)OC[C@@H]1NC(=O)OCC(Cl)(Cl)Cl	12465775	RAAVKKWKIAYGRU-BQBZGAKWSA-N	367.638	1.261	30	3	FDEF	
CN1c2ccc(/C=C/C(=O)NO)cc2N[C@H]1CNC(=O)c1ccncc1	169684413	GNCXTUHMWJOMPF-LLCTXKFZSA-N	353.382	1.218	30	1	FDEF	
N=C(N)c1ccc(O)c(/C=N/CC/N=C/c2cc(C(=N)N)ccc2O)c1	103530844	YUJGWDWOHQDFJV-WDBPGAOMSA-N	352.398	1.204	30	1	FDEF	in-vitro
COC1=C(c2ccc(O)cc2)C(=O)[C@]2(O)O[C@]2(c2ccc(OC)cc2)C1=O	2356448329	ZPMGXRIYTXFROK-UXHICEINSA-N	368.341	1.524	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@@H]2CC(=O)C(=C)[C@@H]21	2356560486	ZZRXABMDCRXLOC-RMPJWLMTSA-N	358.390	1.800	30	1	FDEF	
CC(C)C(=O)O[C@H]1[C@]2(C)[C@@H](C)CC[C@H]3O[C@@]32C(=O)[C@@]12C(=O)O[C@@H]1O[C@@]12C	2356821342	FZOPETASOJKMPS-QYHHPPMYSA-N	364.394	1.369	30	1	FDEF	
CNC(=O)COc1ccc(Oc2ncc(C#C[C@H](C)NC(C)=O)s2)cc1	40818337	FIHXFWIZLIHEDS-LBPRGKRZSA-N	373.434	1.936	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@]3(CO3)[C@@]2(C)[C@@H]2OC(C)=N[C@]12O	195137731	VPAFCFZXLOFBST-BRMCIRSCSA-N	363.410	1.338	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H](O)[C@@]3(C)CC[C@H]3[C@@]3(C)C[C@H](OC(=O)C(C)C)[C@@]12O3	238758874	HIEPETJYIOQOEX-JDIMODRQSA-N	350.411	1.744	30	1	FDEF	
C=C1[C@H]2CC[C@]3(O)C[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O	1857748930	NUDDQEWHXWTVLM-NLYBQUHDSA-N	352.471	1.118	30	1	FDEF	
N#CN/C(=N\N1CCC(CNc2ncccn2)CC1)NCc1ccccc1	36322134	ZDRPBJDDRMAOKL-UHFFFAOYSA-N	364.457	1.732	30	1	FDEF	
N#C[C@H](NC(=O)[C@@H](O)CS(=O)(=O)Cc1ccccc1)c1cccs1	34282242	FYWNGHYIQMXOOI-KBPBESRZSA-N	364.448	1.405	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@@H]1O[C@@H]3C=C(C)[C@H]2[C@@H]3[C@@]12CO2	238772843	VACITEYYFZYHNT-HFQDAWPGSA-N	358.390	1.705	30	1	FDEF	biogenic
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](O)C[C@H]1[C@]3(C)CCC[C@]21CO[C@H]3O	238751185	WBYJWJSNLYGOJZ-IKEVUCQUSA-N	362.422	1.809	30	1	FDEF	
CC(=O)NCCCC(=O)Nc1ccc2cnn(-c3cncc(C#N)n3)c2c1	1857756777	WXDJSODATUPUCS-UHFFFAOYSA-N	363.381	1.542	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=CC)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	2356387011	DNYXRLCGHGHJGU-SAGLZJIZSA-N	362.422	1.695	30	1	FDEF	
O=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@H]1O[C@H]1C5=O	26744471	YMTRIUFFDHMDKK-HAGHYFMRSA-N	362.293	1.916	30	1	FDEF	in-vivo
N#C[C@H]1CC=NN1C(=O)CNC1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1	28380209	TWRFWMDVSNHWQK-JXQTWKCFSA-N	371.401	1.413	30	1	FDEF	
CCCCC[C@@H]1OC2=C(C(=O)N3C(C(=O)O)=CSC[C@H]23)C(=O)[C@]1(C)O	2356469901	GLOXYNJNKIDEIR-MIHTYCSTSA-N	367.423	1.423	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@H]12)O3	2356607144	BMVJFNLJSZHNNS-MXHNKVEKSA-N	374.389	1.527	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1[C@H](O)[C@@H]3O[C@@]3(C)[C@@H]12	2356674549	MPFFCRCWUIPBMC-XTQHWTOVSA-N	360.406	1.831	30	1	FDEF	
C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CN[C@@H]6[C@@]4(C[C@@H](O)C5)[C@H]2C[C@H]1[C@@H](OC(C)=O)[C@]63O	2356713671	OPNGEQUNGVUEMX-NSSRISRFSA-N	373.493	1.774	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(CO)[C@H](O)CCC(C)(C)[C@H]1C[C@H]3O	95914751	WHSUEVLJUHPROF-IMZDMEOWSA-N	350.455	1.039	30	1	FDEF	biogenic,in-vitro
N#C[C@@H]1CCCN1C(=O)CNCCC(=O)NCc1cc(F)cc(F)c1	13679167	WNPMGDQJVLSBMO-HNNXBMFYSA-N	350.369	1.075	30	1	FDEF	
CO/N=C(/N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC)cn3)o2)nc1	3926351	ZDUJNRUPUQLCRY-UHFFFAOYSA-N	366.381	1.937	30	1	FDEF	
CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)[C@@H]3C=CC(=O)[C@@]31C)OC(=O)[C@H]2C[C@H](C)O	2356565120	PRUWJMBEBMDNFV-MONZKULKSA-N	350.411	1.648	30	1	FDEF	
COC(=O)C(=CC[C@@H]1[C@@H]2CC[C@H](O)C(C)(C)[C@@H]2[C@H](O)C[C@@]12CO2)[C@@H]1CO1	2356725788	UBWLAGCFXARENL-ODUSRVASSA-N	366.454	1.438	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@]2(O)C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356760305	WNDGLALNFIIQPH-BQXFTYNCSA-N	362.422	1.911	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C3\CC[C@H]4O[C@@]4(C[C@H](OC(=O)C(C)C)[C@@H]12)[C@H](O)OC3	139121890	XFUPYBHPEVBTJS-CTJDMOBYSA-N	364.394	1.249	30	1	FDEF	
CNC[C@H]1Oc2ncc(C#CCC(C)C)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95599611	CVBZAPZWIGPJFF-GPMSIDNRSA-N	373.497	1.919	30	1	FDEF	
Cc1ccc(NC[C@]2(/N=C/c3ccccc3)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	17838106	ZNMOICNZBWEVDS-MKRKNLIDSA-N	356.422	1.335	30	1	FDEF	
CC=CC(=O)C[C@@H]1CC(=O)CC[C@H](C)OC(=O)C=C[C@@H](O)[C@H](C)OC1=O	2356324960	LRAXUQXIMIPJFQ-SZOQZIPDSA-N	366.410	1.671	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](CC(=O)[C@]3(C)O)[C@](C)(O)C[C@@H](OCC(C)C)[C@@H]12	238734711	CKBHRSCVTFEJNI-XVLCPNTJSA-N	352.427	1.236	30	1	FDEF	
Cn1c(=O)c2c3c(cnc2n(C)c1=O)C(=O)C1=C(C3=O)C2CCC1CC2	299840724	ZDLDLRFMSKLLEN-UHFFFAOYSA-N	351.362	1.128	30	1	FDEF	
COc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C(C)C)CC2)cc1	13521009	IEGOFALJZJPJJD-UHFFFAOYSA-N	356.444	1.217	30	1	FDEF	
Cc1c(C(=O)N2CCC[C@@](C)(C#N)C2)cnn1-c1nc(=O)c2cccn2[nH]1	1857598017	KQKFILYNBFGPNI-SFHVURJKSA-N	365.397	1.283	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)O[C@@]13[C@H]2[C@H](C)C[C@H]3O	2356579522	ASHIEWJAGAFNCG-VTENEUBKSA-N	362.422	1.911	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)C[C@@H](OC(=O)[C@@H](C)CO)[C@@H]12	238771268	WWDKLIYLABOJLE-GVCVCPKYSA-N	350.411	1.672	30	1	FDEF	
C/C=C/c1ccccc1[C@H]1[C@H](C#N)N(C(=O)CN2CCOCC2)[C@H]1CO	95798437	IHVCVTUFPWZREJ-SBZXVZBVSA-N	355.438	1.231	30	1	FDEF	
CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)NC1=CC(=O)C=C[C@]14O)[C@@H]32	200658429	HRCGRANBXMJFJR-TUFLPTIASA-N	368.433	1.201	30	1	FDEF	
C=CCOC(=O)N[C@@H](c1ccc(F)c(F)c1)[C@H](C(=O)COC)C(=O)OC	8689813	QJTLJHYYPFPSSY-GJZGRUSLSA-N	371.336	1.923	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@H](CO)CCC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12	100065805	RJHSXEZOOUJAQE-SBTFDAPGSA-N	350.411	1.673	30	1	FDEF	
C=C1C[C@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@H]2C=C(C)CC[C@H]1O	2356609495	CFVDWETUWOVTAN-IKGGRYGDSA-N	364.394	1.751	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)O[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)C[C@H]3O	40395163	UFLGQPOBCWRADC-YCIRREICSA-N	368.426	1.310	30	1	FDEF	
CC(=O)Nc1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1	40972996	DJDAKRQHQXZQIW-UHFFFAOYSA-N	365.397	1.651	30	1	FDEF	
CC1=C[C@H]2O[C@H]3[C@H](O[C@H]4CCCCO4)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)CC1	194976443	ALCDANJSCTYEQL-BTUSLUSDSA-N	366.454	1.534	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)[C@H]3[C@H](C)[C@@H](OC(=O)/C(C)=C/C)[C@H](O)[C@H]12	95884448	AECULMKGNBGPKV-PZJTZVIASA-N	360.406	1.734	30	1	FDEF	
CCc1ncnc(N2CCN(C(C)C)CC2)c1C#Cc1ccc(N)nc1	149307889	WQOKUICYKHMDQJ-UHFFFAOYSA-N	350.470	1.946	30	1	FDEF	
N#C[C@@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H](CO)N1C(=O)C1CC1	95898126	PBPFKUQGSPUXQC-VAMGGRTRSA-N	364.445	1.932	30	1	FDEF	
OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N/Cc3cc(Cl)cc(Cl)c3)N12	1772585721	NQMRFBFKMVRUEE-LWPKIYLGSA-N	363.266	1.363	30	1	FDEF	
COc1cc(OC)c(OC)cc1/C=N\NC(=S)NC[C@H]1CCCO1	13139908	MOITUGOJVYSDFE-HALGXTDHSA-N	353.444	1.689	30	1	FDEF	
CN[C@@H](C#Cc1c(F)ccc2c1/C(=C/c1[nH]ccc1OC)C(=O)N2)CO	14947107	ZSPQUICTVOBVJJ-KWJWQAOWSA-N	355.369	1.587	30	1	FDEF	
C=C1[C@@H]2CC[C@H]3[C@]45CCCC(C)(C)[C@H]4[C@H](O)[C@@](O)(OC5)[C@@]3([C@@H]1O)[C@@H]2O	165895014	GTMFKJJJKJUHMS-STZDQQGXSA-N	350.455	1.197	30	1	FDEF	
CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)[C@@]3(CO)CCC(C)=C[C@H]3O[C@H]1[C@]21CO1	2356413690	INNGXXRVGHCNRI-XKOWKRFSSA-N	366.410	1.125	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](CO)CC/C=C(/CO)C[C@H]2OC(=O)C(=C)[C@H]12	28637666	HWLLDIMNUIOXAQ-MCBKFPHBSA-N	350.411	1.673	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](O)C=C(C)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356519378	YVIZWFNTHTXVCE-DZVNLGKHSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@@H]1[C@@]3(C)CC[C@@H](O3)[C@@]1(C)[C@H]2O	2356687751	ZXMKKIYUEKMZHT-KAKVMKTRSA-N	362.422	1.911	30	1	FDEF	
C=C(C)C(=O)O[C@H]1[C@H]2[C@@](C)(O)CC[C@@H](O)[C@@]2(C)C[C@H]2OC(=O)C(=C)[C@H]21	2356739203	JBJSUETZPQOLDN-PMTMETLSSA-N	350.411	1.504	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCCC(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21	263638056	RJHSXEZOOUJAQE-MXASKKJJSA-N	350.411	1.673	30	1	FDEF	
CCCCN(CC(=O)NCc1ccccc1)C(=O)Cn1ccnc1/C=N/O	1772651070	QHNZSXVPSYXWED-LPYMAVHISA-N	371.441	1.636	30	1	FDEF	
O=C(Cc1ccc(C(=O)NO)cc1)NC1=CC(=O)c2ccccc2C1=O	1772607315	AKZQXYDFSUOCDA-UHFFFAOYSA-N	350.330	1.427	30	1	FDEF	
COC(=O)[C@]12CC=C3O[C@@H]4OC5(CCCCC5)O[C@@H]4[C@H]3[C@H]1C(=O)C=CC2=O	5810059	HQZLAHBNJAJFOY-RXFYRGCNSA-N	374.389	1.806	30	1	FDEF	
CN[C@H](C#Cc1c(F)ccc2c1/C(=C/c1[nH]ccc1OC)C(=O)N2)[C@@H](C)O	14947113	UYNSEUPNWDBKBJ-HGZHAAGRSA-N	369.396	1.975	30	1	FDEF	
COc1cc(O)c2c(c1)/C=C\C[C@@H](O)[C@@H](O)C(=O)/C=C/C[C@@H](C)OC2=O	169321710	NEQZWEXWOFPKOT-OPZMORHOSA-N	362.378	1.600	30	1	FDEF	
CN1CCN(c2ccc(Nc3ncc4cc(C#N)c(=O)[nH]c4n3)cc2)CC1	103269272	IDTRKKUNALQEBI-UHFFFAOYSA-N	361.409	1.685	30	1	FDEF	
O=C1[C@@H]2O[C@@H]2[C@@]23CC[C@@]45[C@@H](CCN1[C@@H]24)c1cc2c(cc1N5C(=O)C3)OCO2	2356713201	BMYRMSHKKOZZKI-VEHCUJOOSA-N	366.373	1.150	30	1	FDEF	
CC1=CC(=O)O[C@@H]1[C@@]1(C)C[C@@H]2OC(=O)C[C@H]3[C@@H](C)C(=O)C(O)=C1[C@@]23CO	33804496	SRNFRTSVHROPLE-IYNDHJDISA-N	362.378	1.209	30	1	FDEF	
C=CCN(CC=C)C(=O)n1cnc(S(=O)(=O)[C@H]2C[C@H]3CC[C@H]2C3)n1	261082437	BWNVGBMCVXMNAV-IHRRRGAJSA-N	350.444	1.883	30	1	FDEF	
Cc1cccc2n(C)c(COc3ccc(/C=N/NC4=NCCN4)cc3)c[n+]12	6071768	PSCCISYGUDQIGP-FSJBWODESA-N	363.445	1.534	30	1	FDEF	
C#CCN(CCC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1	1857745370	YOAVJTVQKGOTMM-UHFFFAOYSA-N	357.487	1.814	30	1	FDEF	
N#Cc1ccc2nc(CO[C@@H]3CN(C(=O)C4CCOCC4)C[C@@H]3F)[nH]c2c1	2356302468	WGHUDUJDEYERGV-WMLDXEAASA-N	372.400	1.927	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3C[C@H]3C(=C)C[C@H](OC(=O)C(=CCO)CO)[C@H]12	2356526986	RDTCGLIOAVLUHK-IECFSIQFSA-N	360.406	1.449	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)O[C@]13[C@H](O)C[C@@H](C)[C@H]23	2356579517	ASHIEWJAGAFNCG-LWTHKSCMSA-N	362.422	1.911	30	1	FDEF	
C=C([C@H](O)C=C[C@](C)(O)CO)[C@@H]1CC(O)(O)[C@]2(C)[C@@H]3CC[C@H](C)[C@H]3[C@H]12	2356638129	SBXPDXWPFXUSCT-YKIGZPBFSA-N	352.471	1.202	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@](C)(CC[C@H]12)[C@H](O)C[C@H](OC(=O)C(C)C)[C@]3(C)O	2356757252	YGYSBQLMJKUNAW-QYZMMVIXSA-N	352.427	1.584	30	1	FDEF	
CCCCCCCCC#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	141823521	CXQLEVUWAFTOOE-GVDBMIGSSA-N	364.442	1.279	30	1	FDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3cc4c(cc3[nH]2)OCC(=O)N4)C1=O	587038873	NDAUXYWDNHNVBU-LBPRGKRZSA-N	358.379	1.686	30	1	FDEF	
COc1ccc(S(=O)(=O)N(CCn2cccc2)[C@H](C)C(=O)NO)cc1	13440825	UHRZYGIXHBYABR-CYBMUJFWSA-N	367.427	1.082	30	1	FDEF	
CC(=O)Nc1ccc(S(=O)(=O)[C@H](C)/C=C(C)/C=C/C(=O)NO)cc1	66112323	LQFNSPSSRJFWLV-ARYJBHISSA-N	352.412	1.815	30	1	FDEF	
CN(C)CC(=O)N1[C@H](CO)[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1C#N	95896028	DHQVUVXQKYPOOQ-VWPQPMDRSA-N	365.477	1.969	30	1	FDEF	
C=C(/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C)[C@@H](O)CO	238768434	VJXXTZUXTRIHAZ-GEECAPNVSA-N	354.487	1.387	30	1	FDEF	
C[C@@H]1CC/C(=N\Nc2ccc3c(c2)OCO3)c2ncc(C(=O)O)c(=O)n21	100761373	RYPXHPXCTLROJV-OXBFRWJMSA-N	356.338	1.841	30	1	FDEF	
C=C1CC[C@H](C=CC)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@@H]23	2356584063	RUQAEVJQCWAAPZ-DZIWXPPMSA-N	361.438	1.749	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@H]1[C@H]2O)[C@@]12CCC[C@@](C)(COC1)[C@H]2C[C@H]3OC	504581604	RLKBGLRQBABHLC-DROMILDVSA-N	362.466	1.711	30	1	FDEF	biogenic
O=C1C=C[C@@]2(C[C@H](O)OC3=C2C(=O)c2oc4cc(O)c(O)cc4c2C3=O)O1	5600620	GGOAIAMUTGCTLP-ZMZPIMSZSA-N	370.269	1.068	30	1	FDEF	biogenic
O=C1[C@@H]2[C@@H](C(=O)N1O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1	1623750	PNWCGRZCAGUPRZ-HOTGVXAUSA-N	351.362	1.620	30	1	FDEF	
C[C@H]1C[C@]23OC(=O)C4=C2O[C@]1(C)[C@@H](O)[C@@H]3C=CC(=O)O[C@H](C)CCC4=O	2356322788	AYFGLFCHCAUWKV-YDCXVWFKSA-N	362.378	1.193	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@@H](OC(=O)C=C(C)C)[C@H]12	2356288235	ZALNJQAQOOHSKK-JYEPKBCMSA-N	362.422	1.958	30	1	FDEF	
C[C@@H](O)[C@@H](NC(=O)NCc1ccc(C#Cc2ccccc2)cc1)C(=O)NO	66066588	MGFWWJBSMCEOSR-RDTXWAMCSA-N	367.405	1.140	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)C[C@H](OC(=O)[C@H](C)CC)[C@@](C)(O)[C@@H]21	2356434439	RDUFWRJKBOIRBE-AORIWHQZSA-N	366.454	1.974	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@]1(O)C=C[C@](C)(O)[C@H]21	2356574407	ZAUUUXKGZYJFFX-LWFIEOFISA-N	360.406	1.590	30	1	FDEF	
CC(=O)C1=CC[C@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)[C@H]5C[C@@]4(C(=O)O5)[C@H]3CC[C@@]12C	2356807805	YEAVTVAWRPYGKF-HSVFWNSASA-N	358.434	1.922	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@]3(CO3)[C@@]2(C)[C@@H]2OC(C)=N[C@]12O	195137744	VPAFCFZXLOFBST-MJVYMRHDSA-N	363.410	1.338	30	1	FDEF	
CC(=O)O[C@H]1C[C@@H]2O[C@@]2(C)[C@@H](OC(C)=O)C[C@@H]2[C@@H](/C=C/1C)OC(=O)[C@@H]2C	238735239	IKMSENMNMRIMLF-OOYBJVEBSA-N	366.410	1.925	30	1	FDEF	
CCCCCC=CC1=C(CO)[C@H](O)[C@@H]2O[C@]2(CC=C(C)C(=O)O)[C@H]1O	2356348659	AGWIINKICRXDEB-LSTDLKDCSA-N	352.427	1.706	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@H]2C=CC(=O)[C@]12C	2356442067	NOASRRBRAULRFQ-HLMURPHISA-N	362.422	1.814	30	1	FDEF	
C=C1[C@H]2C(=O)C[C@@H]3[C@]4(C)CC[C@H](O)C(C)(C)[C@@H]4C[C@H](O)[C@@]3([C@@H]1O)[C@@H]2O	2356488964	FGYQZPQGLLDXOH-OUGOUJHFSA-N	350.455	1.038	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1C[C@@H]3O[C@@]3(C)[C@@H]12	2356535739	ISXKHMGADCEXKD-AMVIABCASA-N	360.406	1.831	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)C(C)=C1C(=O)[C@@H]3O[C@]3(C)[C@H]12	2356786871	SSZJJWREJFLVAC-XDDUBDDYSA-N	374.389	1.010	30	1	FDEF	
C[S@](=O)CCOc1ccc(-c2cc([S@](C)=O)c(C#N)c(=O)o2)cc1	28352257	CEQQBYBAXXAWOG-DNQXCXABSA-N	365.432	1.673	30	1	FDEF	
O=C(N[C@@H](C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1F	299825033	VLCYMYIBZFAFLM-MRXNPFEDSA-N	354.341	1.988	30	1	FDEF	
CC1(C)[C@H](O)CC[C@]2(C)[C@H](CC=C3C(=O)OC[C@@H]3O)[C@]3(CO3)C[C@H](O)[C@@H]12	2356497774	YMPFMXHYPGHNLZ-YYHHWPJFSA-N	366.454	1.174	30	1	FDEF	
C=CCN(C)CC[C@@H]1CC[C@@H](O)[C@H](C(=O)NCc2ccc(OC)cc2)O1	2356301001	QFMUIBDXLIOWID-IPMKNSEASA-N	362.470	1.728	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@@H](O)[C@@]12C	2356617959	YGMSBTYPDAMYOR-QYJXKEOMSA-N	364.438	1.846	30	1	FDEF	
NC(N)=Nc1nc(C(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)cs1	29568715	BDGLOJDSZLMOCL-UHFFFAOYSA-N	363.384	1.818	30	1	FDEF	
C=C1C[C@H]2C(=O)N(Cc3cc(OC)ccc3OC)[C@@H](C(=O)OCC)[C@H]1N2C	195257665	JIJVZOBIGREQOA-RYQLBKOJSA-N	374.437	1.607	30	1	FDEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	96094994	KWOJOQRTFRJBKX-KXHHBJJGSA-N	362.422	1.195	30	1	FDEF	in-vitro
C=CCN1C(=O)S[C@H](Cc2nc3nc(Br)c[nH]c-3n2)C1=O	587039556	SXKIHCIFUMHSES-ZCFIWIBFSA-N	368.216	1.860	30	1	FDEF	
CCOC[C@]1(O)[C@H](Oc2ccc(=O)[nH]n2)c2cc(C#N)ccc2OC1(C)C	13825257	QEOZQNNGVAEURV-MJGOQNOKSA-N	371.393	1.700	30	1	FDEF	
C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)COCC(N)=N1	113660124	IHBPTEKOIRADAY-SFHVURJKSA-N	353.357	1.947	30	1	FDEF	
CCN1C(=O)[C@@H](CC(=O)O)S/C1=N\N=C\c1cccc([N+](=O)[O-])c1	28523891	CENCCDKFTMKHTB-MBJFNUHQSA-N	350.356	1.723	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)/C=C/[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	523042428	QUQPZVOBOIBITF-ZSZXNYEMSA-N	362.422	1.980	30	1	FDEF	biogenic
CCCCCCCCCCCC[S@](=O)C[C@@H]1N[C@H](CO)[C@H](O)[C@H]1O	253633596	HUSYWPAFNMYXEI-BBGGDKNBSA-N	363.564	1.711	30	1	FDEF	
Cc1c2c(nn1C)[C@H]([C@H](C=O)c1ccnc3ccccc13)N[C@H](C(=O)O)C2	962702563	BFFUJOORYVTJMY-NJAFHUGGSA-N	364.405	1.899	30	1	FDEF	
COc1ccc(S(=O)(=O)N2CCCCC(C)(C)[C@@H]2C(=O)NO)cc1	13801752	TVNINFNNQVBJHI-AWEZNQCLSA-N	356.444	1.770	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@@]3(O)N=C(C)O[C@H]3[C@]2(C)[C@@]12CO2	169360524	VPAFCFZXLOFBST-HHWBLVPJSA-N	363.410	1.338	30	1	FDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)C[C@](C)(C(=O)O)[C@H]1C[C@@H]3O	2356561069	OQJXOOXQHWUZEZ-TWABXPKTSA-N	364.438	1.132	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O[C@@H]1O)[C@H]2[C@H]3C(=O)O	2356611685	GFEIVLLXVCBXOQ-ZCUQAPHISA-N	362.422	1.846	30	1	FDEF	
N#Cc1ncc(Nc2cc3[nH]cnc3cn2)nc1OCC1CCNCC1	82154505	PFLSJXVRAVGLRB-UHFFFAOYSA-N	350.386	1.742	30	1	FDEF	
N#C[C@@H]1CNC(=O)[C@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12	963193287	JGOMNPXZZGINSX-HFHAVAFHSA-N	373.718	1.423	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)/C(=C/C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	13485878	DNYXRLCGHGHJGU-ZYCDZOGOSA-N	362.422	1.695	30	1	FDEF	
CC[C@H](C)[C@H](N)C(=O)OCCN(O)C(=O)Cc1ccc(OC)c(O)c1	28090594	GNXQHEGAQMZQOT-ZBEGNZNMSA-N	354.403	1.078	30	1	FDEF	
C[C@]12CC(=O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)CO	2356664961	PEEWOAJJIICXSD-BZFWEHPWSA-N	360.450	1.846	30	1	FDEF	
C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CC[C@H]2O[C@@H]2c2cc(O)cc(O)c2C(=O)O1	35066370	NIYNEOZUYHJSJS-VWRXRXDESA-N	350.367	1.545	30	1	FDEF	
CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@]1(C)[C@]21CO1	5767478	INNGXXRVGHCNRI-NMAPUUFXSA-N	366.410	1.125	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@H]3O	14812332	GDUDOACZUAVXMK-AUBPFKNRSA-N	350.455	1.953	30	1	FDEF	endogenous,in-man
C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@@H]2C)[C@@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	15111203	NOASRRBRAULRFQ-WNLHQVPWSA-N	362.422	1.814	30	1	FDEF	
CN(C)c1ccc2c(c1)[C@@H](/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2	169685131	TXLJLSPOWMHKKU-GDXCHIGESA-N	358.423	1.838	30	1	FDEF	
COCN1C(C)=[N+](Cc2cnccn2)[C@@H]2C(=O)c3ccccc3C(=O)[C@@H]21	1857536797	QFTOYAKJSNJEGL-DLBZAZTESA-N	351.386	1.143	30	1	FDEF	
CCc1nnc(NC(=O)CSC2=N/C(=C3/C=CC=CC3=O)NN2)s1	104004402	RQMNZNFLILYBNN-XYOKQWHBSA-N	362.440	1.143	30	3	FDEF	
C#CC=CC[C@@H]1O[C@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@@H](O)C[C@H]1OC(C)=O	2356668136	FOQFSEZGXPNQCD-KOUJMVCDSA-N	368.426	1.109	30	1	FDEF	
O=C1C=C[C@@]2([N+](=O)[O-])[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	26271028	JXCTWWBMCITXIY-XFWGSAIBSA-N	368.389	1.586	30	1	FDEF	
C[C@@H]1CC/C(=N\Nc2cccc(C(=O)O)c2)c2ncc(C(=O)O)c(=O)n21	40639359	QQGBZUQOTMUNMV-FLNUOUKISA-N	356.338	1.811	30	1	FDEF	
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(F)nc1	84617107	SWCGVTNVCPDFQZ-HNNXBMFYSA-N	373.388	1.243	30	1	FDEF	
CC(C)(C)NC(=O)[C@@]1(C)COCC(=O)N1/N=C/c1ccc([N+](=O)[O-])o1	1772610121	CPZCETUTVZTYEH-XDMSJONFSA-N	352.347	1.054	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C=C[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	254156550	QUQPZVOBOIBITF-VIXLJBAWSA-N	362.422	1.980	30	1	FDEF	
C#C[C@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@@H]3[C@@H](O)C[C@]21C	2356479958	KFHJMBNSYWZTFL-NWKJSIJGSA-N	358.434	1.563	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](OC(=O)C=C(C)C)[C@@H](O)[C@@H]12	2356491423	KMJCZISDTGOTDT-PTGCCPEKSA-N	362.422	1.980	30	1	FDEF	
CCOC(=O)[C@@H]1C[C@@]23C(=O)C=C(C)[C@@]1(O)[C@@]2(C)Oc1cccc(O)c1C3=O	2356822134	FSQFJUBWBMNWOS-NWJJKOQUSA-N	372.373	1.556	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]1O)O2	95561031	LEMMNOMGQFFVKL-SXRMYDBASA-N	374.389	1.525	30	1	FDEF	
CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1	13586295	NIQLDGOLJPELPM-UHFFFAOYSA-N	357.443	1.610	30	1	FDEF	
COc1ccc(OC)c(CC(=O)Nc2cc(N)c(C#N)c(OCCO)n2)c1	14960169	QLCYBHBQDYLQLC-UHFFFAOYSA-N	372.381	1.105	30	1	FDEF	
C=C1[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2C(C(=O)O)=CC1(C)C	27722711	IXXKQVWCQQTKID-JKSUJKDBSA-N	356.378	1.326	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C[C@@](O)(C2=O)[C@@H](C)C(=O)[C@H]1O	2356791099	GKEGOVYUUJYBLP-RAPGNJMKSA-N	360.406	1.411	30	1	FDEF	
NC(N)=NC(=O)c1nc(Cl)c(NCc2ccc3ccccc3c2)nc1N	40879312	REFUQEFKZHRORK-UHFFFAOYSA-N	369.816	1.891	30	1	FDEF	
C/C=C1/CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@]5(C=O)C(=O)OC	145708045	RHBAENOZUZWALZ-DLGZLCFVSA-N	366.417	1.815	30	1	FDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#Cc3cccnc3)cc2)[C@H]1CO	95898181	VMSOXHKZIPRGST-KCZVDYSFSA-N	374.444	1.222	30	1	FDEF	
COc1ccc(S(=O)(=O)N(CCN=[N+]=[N-])[C@@H](C(=O)NO)C(C)C)cc1	96934279	OPJBQWSZZMIIHX-CYBMUJFWSA-N	371.419	1.526	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC[C@H](OC(=O)C(C)C)C3=C[C@@H](OC3=O)[C@@H]12	238777530	MICXHPXXJBFMET-ICSCBFIVSA-N	362.378	1.216	30	1	FDEF	
COC[C@H](C)Oc1cc(C#CCN(C)C)cc(C(=O)Nc2ccn(C)n2)c1	473128086	YHVDQXATUFQHBG-HNNXBMFYSA-N	370.453	1.999	30	1	FDEF	
COC(=O)[C@]12Oc3ccc(O)cc3[C@H]1C(=O)C(O)=C2c1ccc(O)c(O)c1	14718534	MWJUVQKVZFIANK-HNAYVOBHSA-N	370.313	1.743	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C\CC/C(C)=C\CC[C@](O)(CO)[C@@H](O)C[C@H]12	169292884	OZILXJUBBKPMRE-KUQUNDOMSA-N	366.454	1.386	30	1	FDEF	
CC(=O)NC[C@H]1CN(c2ccc(-c3cnc(C#N)c(O)c3)c(F)c2)C(=O)O1	1857754185	QNYGCPQTFUYLQK-ZDUSSCGKSA-N	370.340	1.926	30	1	FDEF	
Cc1ccccc1[C@@H]1C[C@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1ccc(C#N)cc1	2356287084	YEHILDDEGPNFKY-VJANTYMQSA-N	372.446	1.423	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)C=C[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@@H]12	2356604549	ZFTOTPYSZYPRPQ-HSSSWTJBSA-N	350.411	1.958	30	1	FDEF	
CCCc1c(O)ccc2c1O[C@@]1(C=C3C(=CC1=O)[C@H](O)CN3C)CC2=O	587479975	VSTBNDDGMPJMFQ-XLIONFOSSA-N	355.390	1.748	30	1	FDEF	
CC/C=C/C=C/C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](O)(Cc1ccccc1)[C@@H]2O	13375195	QLKGRMRPKQNCRR-XXPFWKOGSA-N	369.417	1.543	30	1	FDEF	
S=C(NCc1ccco1)N/N=C\C=N\NC(=S)NCc1ccco1	4381854	RNYPJBDPXTUYQQ-BBAUMNPJSA-N	364.456	1.473	30	1	FDEF	
C[C@@]1(C=O)[C@H]2C(=O)C[C@H]3C[C@H]4C[C@]3(CC[C@]4(O)CO)[C@]2(C)CC[C@H]1O	2356323641	CMHJPHNAYVYXQM-KWMSOUESSA-N	350.455	1.471	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)C[C@@H]3O	2356340301	LTBIOJZYGWJYTH-LQDAGBJNSA-N	366.410	1.231	30	1	FDEF	
COC1=CC=C/C(=c2\c(C#N)c(N)nc3c2=C(C)NN3c2ccccc2)C1=O	100552754	VUPRACKNCPNSBX-JXAWBTAJSA-N	371.400	1.140	30	3	FDEF	
CC1=C/C(=C2/C=C(C(=O)NCc3ccc4c(c3)OCO4)NN2)C(=O)C(C)=C1	100472400	CLDIAHYGUVGFRV-CCEZHUSRSA-N	365.389	1.753	30	3	FDEF	
C[C@@H](O)[C@H](C(=O)NO)N1Cc2ccc(C#Cc3ccccc3)cc2C1=O	66066208	KXEDMVWKLIIPEJ-FZKQIMNGSA-N	350.374	1.297	30	1	FDEF	
COc1cc2c3c(c1)O[C@]1(COC(CN4CCCC4)=CC1=O)[C@@H](C2)C3=O	587443138	LBNONJSEEVJSKK-MGPUTAFESA-N	355.390	1.760	30	1	FDEF	
O=C(NO)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(C#Cc2ccc(F)cc2)cc1	1857602469	SIZOSCQUNYNMSE-MSOLQXFVSA-N	368.364	1.306	30	1	FDEF	
NS(=O)(=O)c1ccc(CCNC(=O)/C(Cc2ccccc2)=N/O)cc1	1857607851	LTVXYZWOBJFCSU-CAPFRKAQSA-N	361.423	1.066	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(/CO)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	102943889	LMMIAIJOVZTZBV-FWLJWTLFSA-N	362.422	1.982	30	1	FDEF	
N#C[C@@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@H]1c1ccc(Cl)cc1	103131015	FBRDYYKUMLXWKM-IUCAKERBSA-N	369.815	1.025	30	1	FDEF	
CC(=O)OC[C@]1(C)O[C@@]12CC(=O)C(C)=CCC[C@]1(COC(C)=O)O[C@H]1C2	2356488150	AMWPKNFYPSSNCJ-INDMIFKZSA-N	366.410	1.867	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356643317	OUCLBKPZGHAPKI-CHZVNTFHSA-N	362.422	1.958	30	1	FDEF	
CC1=CCC[C@H]2[C@@](CO)(CCC(=CCO)CO)[C@@H](C)C[C@]2(C=O)[C@@H]1O	2356699609	YQPHYWMBRHNPLF-LFAQGZIKSA-N	352.471	1.599	30	1	FDEF	
C[C@@H]1OC(=O)c2c(O)cc(N)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	49088308	MWUMPSGYUKJWIJ-LNOLQLJLSA-N	361.394	1.420	30	1	FDEF	
N#Cc1c(O)nc(SC[C@@H](O)CN2CCOCC2)nc1-c1ccccc1	96910371	YZOGATKUETVUGO-AWEZNQCLSA-N	372.450	1.506	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@H]1[C@@H]2O)C(=C)[C@@H](C(C)(C)CCCO)C[C@H]3O	2356400937	OCYZZLMYUNIWJG-UDCMPKKZSA-N	350.455	1.205	30	1	FDEF	
CC(C)([C@H](N)C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccccc1	28566066	AJEDXWCKIJCYQA-SOUVJXGZSA-N	367.446	1.170	30	1	FDEF	
C=C1[C@H](O)[C@@H](OC(=O)CC(C)C)[C@H](O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	2356561530	GVGNAPSJGYJJOJ-MHDGGFRUSA-N	364.438	1.750	30	1	FDEF	
CC1(C)[C@H]2CC[C@]3(CO3)[C@@H](CC=C(CO)[C@H](O)CO)[C@@]2(C)CC[C@H]1O	2356725055	HRMHMCUCLIJENU-UQZPWQSVSA-N	354.487	1.631	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@]1(CO)C[C@H](O)C[C@](C)(C=O)[C@@H]1[C@H]3C(=O)O	2356737299	IZNICLBEOIJPEL-SSKYDLQKSA-N	364.438	1.133	30	1	FDEF	
O=C1C=C(NC(=O)c2ccccc2)C(=O)C=C1NCCN1CCCCC1	1772628603	DYFXGADGDGFDMV-UHFFFAOYSA-N	353.422	1.412	30	1	FDEF	
C=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@]2(O)[C@H](O)CC[C@H](C)[C@]12C	2356405828	FWGLIUXDRVSEAS-IAZQSEGYSA-N	350.411	1.805	30	1	FDEF	
O=C1C=C(S(=O)(=O)O)c2ccccc2/C1=N/Nc1ccc(O)cc1O	104023519	VRKKSCWBEUEIMR-VLGSPTGOSA-N	360.347	1.725	30	3	FDEF	
NC(=O)c1ccc2nc(NC(=O)c3csc(N=C(N)N)n3)sc2c1	26145492	NSVIGZROHRTPNT-UHFFFAOYSA-N	361.412	1.009	30	1	FDEF	
CCCCCC=CC1=C(CO)C(=O)C[C@](O)(CC=C(C)C(=O)O)[C@H]1O	2356595824	URCJGSIEVALIMC-PKOBYXMFSA-N	352.427	1.898	30	1	FDEF	
COC(=O)c1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1	82065147	DJZMCGMLOXKJHF-HNNXBMFYSA-N	361.398	1.754	30	1	FDEF	
N#Cc1cccc(OCCNCCCCN2C(=O)[C@@H]3CCCN3C2=O)c1	96933090	ULARDIVEWDVSSO-KRWDZBQOSA-N	356.426	1.733	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C[C@@H](O)C1=CCOC1=O	14812733	KHQNSSJNIXVKMK-ADXOPFBHSA-N	350.455	1.963	30	1	FDEF	
N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)c1ccccc1	1857539729	WEUHPBJZVFOCIY-UHFFFAOYSA-N	367.390	1.644	30	1	FDEF	
C#CCSC[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC	1857580521	XOWYUOJRBWSRBP-LBPRGKRZSA-N	367.423	1.350	30	1	FDEF	
CCOC(=O)NC1=C(C2CC2)C(=O)C(NC(=O)OCC)=C(C2CC2)C1=O	100236023	FMFBZYJDTUPLBV-UHFFFAOYSA-N	362.382	1.959	30	1	FDEF	in-vitro
Cc1cc2c(cc1C)[n+]([O-])c(NC(=O)c1ccc([N+](=O)[O-])o1)c(C#N)[n+]2[O-]	103147734	QVTNBJWZANZGIS-UHFFFAOYSA-N	369.293	1.349	30	1	FDEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(CS)CCC[C@@H](OC)C1	26147366	ZEPPTCVLCOMSPI-GJYPPUQNSA-N	364.511	1.965	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C(=O)[C@@H]1O[C@]1(C)[C@]1(OC(=O)C(C)=CC)CC=C(CO)[C@H]21	2356586630	IPFKLTPOAQBHJC-KQWHETRISA-N	374.389	1.011	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(CO)C[C@H](OC(=O)C(C)C)[C@@H]12	2356729233	OORQSVWOFUCVCU-YYIAUSFCSA-N	352.427	1.753	30	1	FDEF	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	118913131	IIBOWSHDTFRYKU-WHIQTFJJSA-N	362.466	1.926	30	1	FDEF	in-vitro
CCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CCC(C)C)cc1)[C@@H]2CO	95795001	JEIGSWUEAJXIOX-XQBPLPMBSA-N	368.477	1.992	30	1	FDEF	
O=c1cc(CSc2nncn2/N=C/c2ccc(O)cc2O)occ1O	1772626903	SNERIOKADGAOPT-YAXRCOADSA-N	360.351	1.523	30	1	FDEF	
N#Cc1ccc(NC2CCC(NCC(=O)N3CCC[C@H]3C#N)CC2)nc1	13522973	UYMWOBUVWMQNHM-JCYILVPMSA-N	352.442	1.781	30	1	FDEF	
N#C[C@@H]1c2ccccc2-n2nncc2CN1C(=O)c1ccc([N+](=O)[O-])o1	203468845	DTFSICYKEJVZEL-CYBMUJFWSA-N	350.294	1.989	30	3	FDEF	
Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1-c1cccnn1	1857602125	XZAMPYVEQBIWBI-UHFFFAOYSA-N	364.337	1.821	30	1	FDEF	
C=C1C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)C(=O)N(CCO)[C@@H]5[C@@H]2C[C@H]1C(=O)[C@H]36	100899227	SOOGRVQQQMCVQZ-ROUIJJTNSA-N	369.461	1.736	30	1	FDEF	in-vitro
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H]2C(=C[C@H](O)[C@@H]3OC3(C)C)C(=O)OC[C@@H]12	2356438237	XOKJZCSNCKKVMD-BXIBZZGZSA-N	364.438	1.499	30	1	FDEF	
CC[C@H](C)[C@H](O)[C@](C)(O)C=CC1=CC2=CC(=O)[C@@](C)(O)[C@H](O)C2=CO1	2356617484	GDCDTBPQODJWHC-MTSPLVIDSA-N	350.411	1.120	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](O)[C@H](OC(=O)C(C)C)[C@H]12	2356620538	WCFCRMUJJLMZMM-WCXIOVBPSA-N	350.411	1.672	30	1	FDEF	
COC(=O)[C@H](C)NC(=O)CSC1=CC(=O)c2cccc(OC)c2C1=O	299834846	CPCASBBMISNTFT-VIFPVBQESA-N	363.391	1.369	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3	13585401	BMVJFNLJSZHNNS-BVPXTQGSSA-N	374.389	1.527	30	1	FDEF	biogenic,in-vivo
C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(\C)C[C@H](OC(=O)/C(=C/CO)CO)[C@@H]12	169298399	VWJYWGYJIDQUEG-XNRKQGDUSA-N	362.422	1.984	30	1	FDEF	
C#CCOc1c(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cccc1OC	1857534356	RQSYDHCSPKLTOH-DEDYPNTBSA-N	358.419	1.974	30	1	FDEF	
N#C[C@@]1(N)CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	101231263	NJXBTWLCWPWEDI-YNUHATHGSA-N	367.449	1.177	30	1	FDEF	
COc1ccc(-c2[nH]c(NCCN3CCOCC3)nc(=O)c2C#N)cc1	27724022	TYBKGTIGVZKKIG-UHFFFAOYSA-N	355.398	1.061	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)C=CC)[C@@H]12)O3	2356542199	NPSUXZBHOYXHTA-MCPREKNCSA-N	360.362	1.136	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)CNCCN1CCN(c2ccccc2F)C1=O	42966998	RKJYKABDKGQPAN-AWEZNQCLSA-N	359.405	1.172	30	1	FDEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](O)C[C@H]1[C@@]3(C)CCC[C@]21[C@H](O)OC3	238772529	HWCRIILCNXONSY-IKEVUCQUSA-N	362.422	1.809	30	1	FDEF	
C=C1C(=O)O[C@H]2C=C(C)[C@H](O)C=C[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	299806768	QUQPZVOBOIBITF-SZVPMFHZSA-N	362.422	1.980	30	1	FDEF	
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@@H](CNC(=O)CCC(=O)O)C=C1C	2356305498	ZZDADXDZKDFJIJ-BBWFWOEESA-N	362.470	1.962	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12COC(=O)[C@@](C)(C[C@@H](O)C1)[C@@H]2[C@H]3C(=O)O	100784205	MEKWLWHELUEYHS-ANMPQPQJSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1[C@](C)([C@H]1CO1)[C@H]2OC(=O)C(C)=CC	2356605745	PKSTXAIOYAGNNT-VPNOFRMCSA-N	374.389	1.479	30	1	FDEF	
CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@]3(OC(C)=O)C[C@@]21C	2356606222	HULPKUPHSMPFGY-KRDRHDLTSA-N	362.378	1.996	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CCO)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@@H]1C(=C)CO	2356660910	VKSVJJJVFPRTAL-JNPGCMDYSA-N	364.438	1.775	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@](O)(CC2=O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356781410	BCMUYGUCOSUWJQ-SIKVJHAASA-N	362.378	1.359	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12)C(=O)[C@@H]1O[C@]31C	2356786872	SSZJJWREJFLVAC-YWXDIQJYSA-N	374.389	1.010	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@H](CC)N2	82208323	QRXIPPAUAZZZMW-ZDUSSCGKSA-N	355.398	1.172	30	1	FDEF	
O=C1CC[C@@H](N2C(=O)c3cccc(C#Cc4ccccc4)c3C2=O)C(=O)N1	45372824	ACKVBKFECJENKX-MRXNPFEDSA-N	358.353	1.488	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]1O)O2	238746072	LEMMNOMGQFFVKL-HBKYICKISA-N	374.389	1.525	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C/C)[C@@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C[C@@H]1O	299818039	SDFKKMBWIQKUOQ-PFRMFSPVSA-N	362.422	1.980	30	1	FDEF	
C=CC[C@@]12CC(=O)[C@@H](O)[C@@](OC)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@H]2O	685935763	HFRUTFXBVKAWAM-QNQBUJFYSA-N	360.406	1.791	30	1	FDEF	biogenic,in-vitro
C[C@H]1C[C@H]2[C@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]2[C@@]2(C)C=CC(=O)C=C12	888075832	VHRSUDSXCMQTMA-ZBINVZNVSA-N	374.477	1.804	30	1	FDEF	
NCc1ccc(-c2nnn(Cc3c(F)cc(C(=O)NO)cc3F)n2)cc1	1857619751	DSJRDWLKMOXVKP-UHFFFAOYSA-N	360.324	1.244	30	1	FDEF	
CN1CC[C@@](O)(C#Cc2cccc(-n3cc(C(N)=O)c4cccnc43)c2)C1=O	1857762109	FNMQQQLVQVPFLP-NRFANRHFSA-N	374.400	1.069	30	1	FDEF	
COC(=O)[C@@H]1[C@H]2C[C@H]3N(C)[C@@H](N4CC[C@]15c1ccccc1N[C@]345)[C@@]21O[C@H]1C	2356347288	FHTDYQPJENJJDD-ITFYYBCGSA-N	367.449	1.372	30	1	FDEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@H]2C(=O)CO	2356504307	LOXVITUOSPUVEG-CWZKNBAESA-N	362.466	1.639	30	1	FDEF	
CC1=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2C(C)=CC[C@H](O)[C@@]2(C)[C@@H](O)CC1	2356539053	ALWWZYJXKOQZBH-VRIVGZPTSA-N	364.438	1.235	30	1	FDEF	
C=C1C[C@H](OC(=O)[C@H](C)CO)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](O)C[C@H]12	2356638036	PMEAIKAPEVRFCE-XGJHUWPKSA-N	350.411	1.217	30	1	FDEF	
C[C@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@@H]2C[C@@H]21	226090007	KUQDHKGXFNPPOQ-PCJJGOFDSA-N	366.356	1.688	30	1	FDEF	
Cn1c(=O)n(Cc2ccccc2C#N)c2c(NC3CCNCC3)ccnc21	299831687	QHVXJZHNALHAGF-UHFFFAOYSA-N	362.437	1.819	30	1	FDEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)C1=O	587043112	OKYHSOHIBFBJLW-LLVKDONJSA-N	367.408	1.602	30	1	FDEF	
C=CCn1cc([C@@]2(C)N[C@@H](C)Cc3c(OC)ccc(OC)c32)c(O)nc1=O	963641840	XVIXIGIRBDKPNR-FKIZINRSSA-N	371.437	1.950	30	1	FDEF	
C=CC(C)(C)C(=O)Nc1ccccc1C(=O)/C=C1\NC(=O)[C@H](C)NC1=O	15262478	ZKVIZFDDTVPMGB-HKLRHMNMSA-N	355.394	1.538	30	1	FDEF	
NNC=NCC[C@H]1OC(=O)c2oc3cc(C(=O)O)nc4ccc(O)c(c21)c43	2356313383	XIBLPCZBTWWHDP-SNVBAGLBSA-N	370.321	1.478	30	1	FDEF	
O=C(CCCCCCNc1nc(N2CCOCC2)[nH]c2ncnc1-2)NO	653693444	OXDCGULSMURRAW-UHFFFAOYSA-N	363.422	1.009	30	1	FDEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(CN(C)C(CN)=CC2=O)N1	587759603	GZUGOQAFCQISAN-XXFAHNHDSA-N	368.250	1.675	30	1	FDEF	
CC1(C)[C@H]2[C@@H](O)C[C@@]3(CO3)[C@@H](CC=C3C(=O)OC[C@@H]3O)[C@@]2(C)CC[C@H]1O	2356497771	YMPFMXHYPGHNLZ-HHJVODNISA-N	366.454	1.174	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)CC(=C)[C@@H]1[C@H](O)C=C(C)[C@@H]21	2356551210	UUJWTQUSRKDIDN-WJQMWINMSA-N	360.406	1.448	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)C(C)C)[C@H](O)[C@]12O	2356651209	FZIMMWCUIWUUCH-DRMAHVMPSA-N	350.411	1.814	30	1	FDEF	
C#CCn1cc(C[C@@H]2NC(=O)[C@@H](C[C@@H](C)CO)N(C)C2=O)c2ccccc21	2356850115	POHLLCULQOXXAR-DKSSEZFCSA-N	367.449	1.161	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)C[C@@H](OC(=O)C=C(CO)CO)[C@@H]12	13585368	RMMGFKYHPDHKHL-KQRSMTBPSA-N	362.422	1.984	30	1	FDEF	
COC(=O)/C=C1\C(=O)C=C2[C@H]3C[C@H]4C[C@@H](CC[C@]4(C)N21)[C@]3(C)NC(C)=O	1857774100	IVOIFIGQQDUQCP-YXQNKIDDSA-N	358.438	1.915	30	1	FDEF	
N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(C3CC3)c2=O)c1	4239071	QIZLBSOCEJVBTG-UHFFFAOYSA-N	374.404	1.897	30	1	FDEF	
CO/N=C(/N)c1ccc(-c2ccc(-c3ccc(/C(N)=N\OC)nc3)o2)cn1	27546732	CRCYJVNTAAOMDJ-UHFFFAOYSA-N	366.381	1.937	30	1	FDEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@@H]1OC(=O)C(O)=C[C@H]12	2356519199	RXZIDRPXKQRKIK-YWGYHUKISA-N	360.362	1.453	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C=C(CO)C2=CC(=O)[C@@](C)(C[C@H]3OC(=O)C(=C)[C@H]13)O2	2356538740	OTGBKMRHZRRKBB-NPNMTCQASA-N	360.362	1.136	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)CC(C)C)[C@]3(C)[C@H](O)[C@@H]12	2356552871	GOCMJIRJRMUKLB-YRKJPXOCSA-N	366.454	1.830	30	1	FDEF	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@H]1O	2356616698	CXNKYZHRJXCWCT-DZVNLGKHSA-N	370.409	1.061	30	1	FDEF	
C[C@]12CC[C@@H](O)[C@](C)(C=O)[C@@H]1CC=C1C[C@@H](C(O)(CO)CO)CC[C@H]12	2356722644	MJANPRLLDWSPQB-DOQFWFFUSA-N	352.471	1.431	30	1	FDEF	
CC(C)=CCC[C@](C)(O)[C@H](O)CC[C@H](O)[C@@H]1CC2=C(CC[C@H](O)C2=O)O1	2356789618	DMXRRCHOGLZXKN-FVMPEHLCSA-N	368.470	1.753	30	1	FDEF	
CC(C)C1=CC(=O)[C@]2(C)CC[C@]3(C)[C@H](C[C@H]4O[C@@]3(O)[C@H](O)[C@@H]4CO)[C@H]12	2356860228	UCYNWENJOAGKGU-SVZMIOSQSA-N	350.455	1.651	30	1	FDEF	
O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1	34801781	SCOVLRMEIYKGOU-IRXDYDNUSA-N	355.438	1.566	30	1	FDEF	
O=C1C=C[C@@]2([N+](=O)[O-])[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	40442095	JXCTWWBMCITXIY-KCUHQSDYSA-N	368.389	1.586	30	1	FDEF	
CS(=O)(=O)N1[C@H](C#N)[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H]1CO	95896054	JNKLWSMLSPYQEQ-QRVBRYPASA-N	358.463	1.840	30	1	FDEF	
C=C1C(=O)O[C@H]2CC(CO)=CCCC(COC(=O)C(C)(C)O)=CC[C@H]12	253638988	KJTMBRWYNYBORC-CVEARBPZSA-N	350.411	1.817	30	1	FDEF	
CC(=O)O[C@H]1C=CC(=O)O[C@@H](C)CCCC=C[C@@H](OC(C)=O)[C@H]2O[C@@H]12	2356854096	RLJLAKUMPAHGSQ-ZIOGZLSASA-N	352.383	1.845	30	1	FDEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)C	95726600	HFIRZKUFFXEASU-QMTMVMCOSA-N	371.481	1.625	30	1	FDEF	
C/C(=N\OCCO)c1cnc2ncc(Cc3ccc4ncccc4c3)n2n1	96170386	LQGWMOIBTKHFFX-ZMOGYAJESA-N	362.393	1.996	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O	257422446	GAQSCLQIDHHPEE-FTOJDJFASA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
N=C(N)c1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2c1	587262499	VFUBQSHXDTYHME-UHFFFAOYSA-N	351.322	1.904	30	1	FDEF	
N#C[C@@H]1CNC(=O)[C@@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12	963193293	JGOMNPXZZGINSX-OVAUKMOZSA-N	373.718	1.423	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)/C(C)=C/CO)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	13486907	OUOLTOTTXYKBAH-WCMJDPONSA-N	362.422	1.672	30	1	FDEF	
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H]3C[C@H](O)CN3)c21	14947120	AWZLLTSFYOFJHT-KMEGAEJISA-N	367.380	1.729	30	1	FDEF	
CCOc1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)ccc1C#N	14960011	GCJDFBAXDJMMIC-UHFFFAOYSA-N	359.407	1.685	30	1	FDEF	
CCC/C=C/C=C/C(O)=C1\C(=O)[C@H](C[C@@](O)(C(=O)O)C(C)C)N(C)C1=O	169662267	FQSWTHMMNDRFAI-GOVSHCJESA-N	365.426	1.983	30	1	FDEF	
C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](O)[C@@H](O)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	142914774	WDJJFDJQYGLZPA-CGPDBNODSA-N	352.471	1.834	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](C)[C@@]2(O)CC[C@@](C)(/C=C3/OC(=O)C(CO)=C31)O2	238742808	VSNXXZXCVFUXKD-AGWIOKFGSA-N	364.394	1.501	30	1	FDEF	
CC1=C[C@]2(O)OC[C@]3(C)O[C@]23CC[C@](C)(O)C=CC[C@@](C)(O)[C@H](O)CC1	2356786557	AVXDNMHXRAPSJK-MUJBESKKSA-N	368.470	1.562	30	1	FDEF	
COc1ccc(N2CCN(CCNCC(=O)N3CCC[C@H]3C#N)C2=O)cc1	43063247	MUDYBPHYZIJUMC-INIZCTEOSA-N	371.441	1.041	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](O)/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	195476636	LMMIAIJOVZTZBV-NGCITOLUSA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(CO)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)C[C@H]1O[C@@]31C	238768190	IWNYNBDVMJGLFZ-AXPXTCTISA-N	360.406	1.832	30	1	FDEF	
CS(=O)(=O)ON1C(=O)C[C@@H](Cc2ccc(C(F)(F)F)cc2)C1=O	102185237	PGBQWZAIPGXRIB-SECBINFHSA-N	351.302	1.514	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	29134110	OQULIVDFDLHSKR-VCODTPBCSA-N	362.422	1.911	30	1	FDEF	biogenic
C[C@H]1CCC(/C=N/c2ccccc2C(=O)O)=C2NC=C(C(=O)O)C(=O)N21	101185217	LHNYMLUZEPTDMD-WHGJXMNKSA-N	355.350	1.881	30	1	FDEF	
C=C1[C@@H]2C[C@]3([C@H](C[C@@H]2O)[C@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@H]2[C@@H]3C[C@H]45)[C@@H]1O	100941957	AZAZKLKDEOMJBJ-JSUDACNESA-N	359.510	1.792	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(COC(=O)C(C)C)=C/CC[C@]3(C)O[C@H]3[C@@H](O)[C@H]12	653884781	XUHYKMMJONZMMS-GVGLMZFUSA-N	350.411	1.912	30	1	FDEF	
CCOc1nc(C(=O)NCc2cc(OC)ccc2OC)cc(N)c1C#N	14959964	OYPFBHGNPRGZHS-UHFFFAOYSA-N	356.382	1.881	30	1	FDEF	
O=C1C=C[C@]2(O[C@@H]3c4c2ccc(O)c4[C@H](O)[C@@H]2O[C@H]23)c2cccc(O)c21	2356518248	KLUZLYJDODRQCZ-WPVAHCMFSA-N	350.326	1.980	30	1	FDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(=O)C(C)=CC)C3=C(CO)C(=O)O[C@@H]3[C@@H]12	2356776117	DWQGFLLRGZHSCV-VKCURLPPSA-N	362.422	1.816	30	1	FDEF	
C[C@@H]1CC(=O)C2=C3C(=O)O[C@@](C)(CC[C@@]31C)[C@H](O)CC[C@@]1(C)O[C@H]1C2=O	2356851251	QFMWMKVLBLQRMM-LKYBXVLCSA-N	362.422	1.875	30	1	FDEF	
O=C1c2c(O)ccc3c2[C@@]2(Oc4cccc5c4[C@](CC[C@@H]5O)(O3)O2)[C@@H]2O[C@H]12	38794571	PFLISIVPNOLCBQ-NDMITINESA-N	366.325	1.990	30	1	FDEF	
O=C(O)CNS(=O)(=O)c1ccc(NOC(=O)Cc2ccccc2)cc1	36175381	VKBFAKRQIABHAG-UHFFFAOYSA-N	364.379	1.162	30	1	FDEF	
C=C1CS[C@H]([C@@](C=O)(NC(=O)Cc2cccs2)OC)N=C1C(=O)O	263620276	BMQDZZSQSZJJQV-CABCVRRESA-N	368.436	1.103	30	1	FDEF	in-vitro
C=C(C)C(=O)O[C@@H]1[C@H](O)[C@H](C)C2=CC(=O)[C@@](C)(C[C@H]3OC(=O)C(=C)[C@@H]13)O2	2356500653	YZPYOUNOEDUWTM-QXEOIXDESA-N	362.378	1.215	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356617497	GWQOKSGICREUKH-VSZNYVQBSA-N	362.422	1.982	30	1	FDEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H]2C3=C[C@H]([C@H](O)C(C)(C)O)O[C@H]3OC[C@H]12	2356622317	CWQXZHGXSAZDMP-YKEXOFEUSA-N	366.454	1.291	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@](C)(CC[C@H]12)[C@H](OC(C)=O)CC[C@]3(O)COC(C)=O	2356684646	VUVRYVOGGAELIO-AUTURXRWSA-N	366.410	1.520	30	1	FDEF	
CC(=O)O[C@H]1C=CC(=O)O[C@@H](C)CCCC=C[C@@H](OC(C)=O)[C@H]2O[C@H]12	2356854094	RLJLAKUMPAHGSQ-LQXLBCAASA-N	352.383	1.845	30	1	FDEF	
CC(=O)O[C@H]1C/C(C)=C/C[C@@H](OC(C)=O)[C@]2(C)O[C@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12	238745709	QYBNEOWMJINDQW-BCKXDFKHSA-N	366.410	1.925	30	1	FDEF	
C=C1C(=O)O[C@@]2(C)CC[C@H]1C[C@@H](O)[C@]1(C)CC[C@@H](O1)[C@](C)(O)CC[C@H]2O	238734162	JROSFLRPNMYWEE-FDVPAGPLSA-N	368.470	1.849	30	1	FDEF	
COc1ccc(S(=O)(=O)Nc2cccc(C#C/C=C/C(=O)NO)c2)cc1	13604335	SUPLGHQUCGSVSA-FPYGCLRLSA-N	372.402	1.909	30	1	FDEF	
C#CCOc1ccc(/C=N/Cc2ccc(S(N)(=O)=O)cc2)cc1OC	1857576591	JLWBKVGGJRNENA-DEDYPNTBSA-N	358.419	1.974	30	1	FDEF	
C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccccc1	2356286298	IFDVFDZTVCKSRL-BZSNNMDCSA-N	363.527	1.793	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CO)C[C@H](OC(=O)C(C)C)[C@@H]12	105372354	IAKJNLGPQQXWAV-DNUXXQPYSA-N	350.411	1.673	30	1	FDEF	
O=C1[C@@H]2O[C@@H]2C2(Oc3cccc4cccc(c34)O2)[C@@]23O[C@@]12CCCC3=O	26579561	RBWNSRYEACJDLO-WNHJNPCNSA-N	350.326	1.918	30	1	FDEF	
CC(=O)N[C@@H](C)Cc1ccc(C#Cc2cnc(N3CCOCC3)nc2)cc1	113409480	KJGCPVLPNMTAHO-INIZCTEOSA-N	364.449	1.780	30	1	FDEF	
C=C1[C@H](O)[C@@]23[C@@H](O)[C@@H]1CC[C@H]2[C@]12[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O[C@H]2OC	2356518366	NZUKZVZFHPRYMQ-NSYUKKMHSA-N	364.482	1.849	30	1	FDEF	
CC(=O)OC[C@]12CC[C@@H]3[C@H](C=C(C)[C@H](OC(C)=O)[C@@H](O)[C@H]1O2)C3(C)C	2356527747	ISKWCIOBLSJVHG-PDDMAZILSA-N	352.427	1.992	30	1	FDEF	
O=C1CC[C@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@@H]1O[C@@H]1[C@H]3O	2356720336	XOTLUQABIWQMNK-CXQPBAHBSA-N	352.342	1.841	30	1	FDEF	
C=C(C)[C@@H]1C[C@H]2O[C@](O)([C@H]1O)[C@H](C)CC(=O)C=C(C)C[C@H]1C=C2C(=O)O1	2356752787	RLSAJLXIRCIICU-XYCAQOHISA-N	362.422	1.814	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCC/C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]21	36375091	RJHSXEZOOUJAQE-ZDFPGZDXSA-N	350.411	1.673	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)C[C@H](OC(=O)C(C)C)[C@H]12	238772617	IAKJNLGPQQXWAV-VKUANBGISA-N	350.411	1.673	30	1	FDEF	
COc1cc(O)c2c(c1)/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/C[C@@H](C)OC2=O	169340315	NEQZWEXWOFPKOT-WXTQINQTSA-N	362.378	1.600	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@]1(C)CCC[C@@H](C=O)[C@@H]21	2356331677	MYEVWBQFOBSIOC-ZYABLZSBSA-N	362.422	1.960	30	1	FDEF	
O/N=C1\CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	101475222	VSMZDSHOLWUWRG-JVPNUMLJSA-N	356.422	1.787	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C(=O)[C@@H]1O[C@]1(C)[C@@]1(OC(=O)C(C)=CC)CC=C(CO)[C@H]21	2356586632	IPFKLTPOAQBHJC-WMUBYIOASA-N	374.389	1.011	30	1	FDEF	
C=CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Nc1nccc(-c2ccco2)n1	2356823950	GQJNQUJVENZBIW-DTZQCDIJSA-N	372.381	1.596	30	1	FDEF	
N=C(N)Nc1ccc(NC(=O)Nc2ccc(N=C3NCCN3)cc2)cc1	49793085	CGIHRBFYLRUIAR-UHFFFAOYSA-N	352.402	1.816	30	1	FDEF	
CC/N=C(/NS(=O)(=O)c1ccc(N)c(Cl)c1)N1C[C@@H](CC)C=N1	141341828	RKBWMPDOWUEFKG-JTQLQIEISA-N	357.867	1.904	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C/CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=C[C@@H](O)[C@@H]12	95912250	UUJWTQUSRKDIDN-SQIZGLQOSA-N	360.406	1.448	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@H]12	238747562	PHMGTWLYHMQYHV-DWLYLDPBSA-N	358.390	1.798	30	1	FDEF	
O=C1OC[C@@]2(CCc3ccc(-c4ccoc4)oc3=O)C(=O)C=CC[C@]12O	1857563192	WDZURVULVPIXDY-OALUTQOASA-N	356.330	1.636	30	1	FDEF	
C[C@@H]1CC/C(=N\Nc2ccccc2C(=O)O)c2ncc(C(=O)O)c(=O)n21	100762129	HLVACOKQXMSDTJ-FLNUOUKISA-N	356.338	1.811	30	1	FDEF	
C=CCN1C(=O)[C@@H](C)S/C1=N/N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21	28651618	UDRAZLJPAPSOLJ-NOGUEOSZSA-N	359.367	1.757	30	1	FDEF	
COc1cccc2c1[C@H](O)[C@]1(O)C[C@H](O)C3=C(C(=O)C[C@H](C)C3)[C@H]1[C@@H]2O	2356786112	ZABONNSZLGNAQX-ABBRHPQASA-N	360.406	1.183	30	1	FDEF	
C=C1[C@@H]2C[C@@H](O)[C@@H]3[C@](C2)(C(=O)OC[C@]32CCC[C@@]3(C)COC(=O)[C@H]32)[C@@H]1O	40862781	BEOHZDZVHPQJNV-SJOQVHCZSA-N	362.422	1.197	30	1	FDEF	biogenic,in-vitro
O=S(=O)(c1ccc(N/N=C/c2ccc(O)c(O)c2)nc1)N1CCCC1	46100573	KOFYBYGHOOVNPB-VCHYOVAHSA-N	362.411	1.723	30	1	FDEF	
O=C1C=C/C(=C/NNc2nc(N3CCCC3)nc(N3CCCC3)n2)C=C1O	13119224	HMIKSKBVUBOTKV-SEYXRHQNSA-N	369.429	1.453	30	3	FDEF	
C/C(CN1C(=O)c2ccccc2C1=O)=N\NS(=O)(=O)c1ccc(C)cc1	17212448	VQZWKGVPSRCUQY-CPNJWEJPSA-N	371.418	1.945	30	1	FDEF	
CCc1ncnc(N(C)C)c1C#Cc1cnc(C)c(NS(C)(=O)=O)c1	169697499	ICOLXCNCZJRILG-UHFFFAOYSA-N	359.455	1.580	30	1	FDEF	
CC1=NC(=S)N[C@H](c2cccc(O)c2)[C@H]1C(=O)OCCOCCS	169720068	KIQAPHSRACKQHM-UONOGXRCSA-N	368.480	1.888	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC[C@](COC(C)=O)(OC(C)=O)[C@@H]21	2356480865	UXSXXZZAMNPKBG-ZUBXJJBOSA-N	366.410	1.520	30	1	FDEF	
C[C@H]1C/C=C\[C@@H](O)[C@@H](O)CC/C(=N\O)Cc2cc(O)cc(O)c2C(=O)O1	195508364	AQIHADOWQLMUNV-RVEMIWSMSA-N	365.382	1.478	30	1	FDEF	
CCC(=O)C1=C[C@H]2OC[C@@H]1[C@@H](NC=O)C[C@@]21C(=O)N(OC)c2ccccc21	238742996	MJTPTOLZWHVKCM-VPZFNDQJSA-N	370.405	1.271	30	1	FDEF	
C=C1C[C@H](OC(=O)C(=C)C)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2O[C@](O)(C1)C[C@@]2(C)O	238789755	BKCMNLSBOLXQSO-ULFHPQTPSA-N	366.410	1.231	30	1	FDEF	
COc1ccc(S(=O)(=O)N(Cc2cc(C)on2)[C@H](C)C(=O)NO)cc1	13440835	FMTQBYFGJQARIC-LLVKDONJSA-N	369.399	1.076	30	1	FDEF	
CCCCC/C=C/C1=C(CO)[C@@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)[C@H]1O	1857596709	AGWIINKICRXDEB-MCGKUALPSA-N	352.427	1.706	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@@H]12)C[C@@H]3O	2356340302	LTBIOJZYGWJYTH-NGBKTWDBSA-N	366.410	1.231	30	1	FDEF	
C=C1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C(=O)[C@H]1O[C@@]12C	2356389977	MNFZQQPELKQKIN-DILSAFRXSA-N	374.389	1.106	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)CC(C)=C1C[C@H](O)[C@](C)(O)[C@@H]12	2356410690	AUOBVBZKQVWAIQ-WQHZMMMZSA-N	364.438	1.894	30	1	FDEF	
O=C(NO)[C@@H]1O[C@H]2CN(Cc3ccc(-c4ccccc4)cc3)C(=O)[C@@H]1O2	59259567	BWOKASASDZJUBT-BRWVUGGUSA-N	354.362	1.311	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	86011801	AUEFVUZSTJEROQ-WJVQFOIRSA-N	364.438	1.894	30	1	FDEF	
CCN(C)C(=O)c1cnc(NCCNC(C)=O)nc1-c1ccc(C#N)cc1	82159893	KMFMHMHECOKPME-UHFFFAOYSA-N	366.425	1.655	30	1	FDEF	
C=C1[C@@H]2CC[C@H]3[C@]45[C@@H](O)CCC(C)(C)[C@H]4C[C@@H](O[C@H]5OC)[C@@]3([C@@H]1O)[C@@H]2O	197914922	NZUKZVZFHPRYMQ-CEKOURRSSA-N	364.482	1.849	30	1	FDEF	
C=C1C2=CC(=O)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@H]3C(=C)C(=O)O[C@H]3[C@H]1O)O2	238733928	DSGGWPABFOQRKN-YLUTUWDDSA-N	362.378	1.215	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@]4(CC[C@H](OC(=O)/C(C)=C/C)[C@]3(C)C[C@H](O)[C@@H]12)CO4	238763368	BEVMEUWEAZHWFW-PUIWYLCKSA-N	362.422	1.912	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@]3(CO3)[C@H]21	2356377693	IYLODBKNRRIKNH-LEBLXQRQSA-N	374.389	1.767	30	1	FDEF	
CC1=C[C@]2(O)OC[C@@H]3O[C@@]32CC[C@](C)(O)C=CC[C@@](C)(O)[C@@H](O)CC1	2356419510	VMELCOAFYKVXEQ-YCOHNSLCSA-N	354.443	1.172	30	1	FDEF	
N#Cc1cc(F)cc(N2C[C@H]3[C@H](NCC(=O)N4C[C@@H](F)C[C@H]4C#N)[C@H]3C2)c1	101180707	YFKTXNNRNCXKQC-VNDHCKRVSA-N	371.391	1.184	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356617495	GWQOKSGICREUKH-BDXSIMOUSA-N	362.422	1.982	30	1	FDEF	
C=C1CC[C@H](OC(C)=O)/C(C)=C\[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)C1=O	34649965	GDJYGYVFZKXFMT-ZHWRTDQLSA-N	362.378	1.813	30	1	FDEF	
C=C(CC(=O)O[C@H]1C[C@H]2[C@H](OC(=O)/C(C)=C\C)C[C@@H](C1)N2C)C(=O)OC	139222521	AOYQAZNNRNVKSE-HJLHVWOGSA-N	365.426	1.762	30	1	FDEF	
O=C(O)[C@H]1CNC[C@@H](CN/N=C/c2cnc(-c3ccccc3F)nc2)C1	1857540078	KSMRTULFSPRNDB-ZFGNEESQSA-N	357.389	1.517	30	1	FDEF	
COc1ccc(OC)c(NC(=O)C2=C/C(=C3/C=C(C)C=CC3=O)NN2)c1	100532601	OUPRZCGSSXSFEH-BUHFOSPRSA-N	353.378	1.973	30	3	FDEF	
C[C@@H](CS)C(=O)N1C[C@H](OCCOc2ccccc2)C[C@H]1C(=O)O	27991976	PLKVVIRBNZVSJM-CFVMTHIKSA-N	353.440	1.702	30	1	FDEF	
Cn1nc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c2c(c1=O)CCC2	27518574	RFGLAYDHKZIKGS-SJORKVTESA-N	367.405	1.793	30	1	FDEF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](O)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)C=CNC(N)=O	2356543577	UEHWIVHNYSCUMK-FVWKFMHESA-N	364.486	1.970	30	1	FDEF	
CN(Cc1nc2cc(C#N)c(C#N)cc2[nH]1)S(=O)(=O)c1cccnc1	586929043	QDHGQWFKHLVCCZ-UHFFFAOYSA-N	352.379	1.522	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21	2356574779	MPSLOJNTSSQWHP-VUGYMSSZSA-N	360.406	1.880	30	1	FDEF	
C=C(CCO)C(=O)O[C@@H]1CC(=C)[C@@H]2[C@H](O)C=C(C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@H]21	2356626532	BKXVKFZBVGELDQ-ZXLDYLNASA-N	360.406	1.448	30	1	FDEF	
C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CN[C@@H]6[C@@]4(C[C@H](O)C5)[C@H]2C[C@H]1[C@H](OC(C)=O)[C@]63O	2356713672	OPNGEQUNGVUEMX-TZUKNFCZSA-N	373.493	1.774	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(/C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	146898024	JZJVLLYTTWUPBF-VDRMVGMQSA-N	362.422	1.982	30	1	FDEF	
C=C1C[C@@H](C[C@](C)(O)[C@@H]2COc3ccc4ccc(=O)oc4c3O2)OC1=O	13399277	QOASRYFWAJXZRX-PJFSTRORSA-N	358.346	1.946	30	1	FDEF	
N#Cc1ccc(-c2cc(C(=O)NCC(=O)N3CCC[C@H]3C#N)ccn2)cc1	169310692	NPTPMAMSSQKOKH-KRWDZBQOSA-N	359.389	1.865	30	1	FDEF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(C#N)c(C#N)cc2[nH]1	586946365	VRCKWFDNWXQHJT-UHFFFAOYSA-N	355.379	1.924	30	1	FDEF	
CN1C[C@@H](O)C2=CC(=O)[C@@]3(C=C21)CC(=O)c1ccc2c(c1O3)CCCC2	587511941	AWDVDUOURGKBFV-WIYYLYMNSA-N	351.402	1.969	30	1	FDEF	
C[C@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	13590055	YSFYVNRABGRTNY-FPMFFAJLSA-N	350.440	1.108	30	1	FDEF	
CC1(C)N[C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N1Cc2ccccc2C1	14949329	QEYHDPDDWVGRLP-KSZLIROESA-N	366.465	1.800	30	1	FDEF	
Cn1c2nccc-2c(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	169688242	VUTIAIXSJZAZJV-MRXNPFEDSA-N	362.437	1.534	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@@H]1[C@@H](O)C=C(C)[C@H]21	2356475419	BAIHGBNYLVDYFA-JEGNEPSBSA-N	360.406	1.688	30	1	FDEF	
C=C[C@]1(C)CC(=O)[C@@H]2[C@](C)(O1)[C@H](O)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@]21C	2356431580	WDJJFDJQYGLZPA-BKJMBQNOSA-N	352.471	1.834	30	1	FDEF	
CO[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3[C@H]1N2CC4	2356873934	YKFYGYTXAKYRRQ-SVDAIIRDSA-N	367.430	1.281	30	1	FDEF	
O=C(NO)[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCN(Cc2ccccc2)C1	35275976	ZNLMZNRFGYCRNT-OALUTQOASA-N	367.449	1.741	30	1	FDEF	
CCCCCCCCCNS(=O)(=O)N[C@@H](CC(=O)O)C[N+](C)(C)C	36338598	BUGTYOXJGRUYIB-HNNXBMFYSA-O	366.548	1.711	30	1	FDEF	
C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@H]5O)[C@]3(C2)[C@@H]1O	95911197	AKWSRPMOQMFLAT-AYWJZBBTSA-N	350.455	1.197	30	1	FDEF	biogenic,in-vitro
N#Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1	95592864	FFMSHTGPYOSHOE-UHFFFAOYSA-N	354.391	1.551	30	1	FDEF	
O=C(CNS(=O)(=O)CCc1ccc(Oc2ccccc2)cc1)NO	96270331	JXZUMXBHWMKALL-UHFFFAOYSA-N	350.396	1.446	30	1	FDEF	
C[C@H]1/C(O)=C2/C(=O)N[C@@H](Cc3ccc(cc3)OC[C@@H]3O[C@H]3CC[C@@H]1O)C2=O	238738298	VTJGYKOVEXOBKN-OMNAUCNISA-N	373.405	1.046	30	1	FDEF	
N#Cc1cc(Br)c2[nH]c([C@@H](N)CCCNC(N)=O)nc2c1	587259884	OFWDRLZYFQZWSL-VIFPVBQESA-N	351.208	1.645	30	1	FDEF	
Cc1c2c(nn1C)[C@H]([C@@H](C=O)c1ccnc3ccccc13)N[C@@H](C(=O)O)C2	962702562	BFFUJOORYVTJMY-JQHSSLGASA-N	364.405	1.899	30	1	FDEF	
N#Cc1ccccc1CNCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCC3	1857766932	VUICJISLOSHCML-UHFFFAOYSA-N	373.416	1.943	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]3(C)[C@@H](O)[C@H]12	2356404493	PJRLXBDFTLKEMI-ZVCUECHXSA-N	364.438	1.750	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)C)C[C@@]1(C)OC(=CC1=O)C(=C)[C@H]2O	2356743808	DSGGWPABFOQRKN-XMFUBXPQSA-N	362.378	1.215	30	1	FDEF	
O=C(CCCC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1)NO	73138747	WZUWEXUBVLTLHJ-UHFFFAOYSA-N	368.455	1.698	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(C)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@H]12	238747258	CZSTYEIDMJXCBS-JXXGBJDISA-N	360.406	1.998	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)CC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21	95911349	KIIPATPYZGTRNR-ZKTNLPBASA-N	360.406	1.831	30	1	FDEF	biogenic,in-vitro
CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1	587387076	ODBUJYBGIYOPIH-KPZWWZAWSA-N	360.366	1.547	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H](O)/C=C(/C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	169293269	JZJVLLYTTWUPBF-RBDZHPQTSA-N	362.422	1.982	30	1	FDEF	
C[C@@](O)(C#Cc1cc(-n2ccc3c[nH]c(=N)nc32)ccn1)c1nccs1	1857548239	XFVNPIAIHAAZDQ-GOSISDBHSA-N	362.418	1.944	30	1	FDEF	
CCO[P@](=O)(c1ccncc1)N1Cc2ccccc2C[C@H]1C(=O)NO	58537767	RLVHPDACJUGNSL-IVCQMTBJSA-N	361.338	1.869	30	1	FDEF	
CC[C@H](C)ON([C@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(OC)cc1	28647459	UZLNTZNPSMNCRL-WFASDCNBSA-N	374.459	1.946	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@H](OC(=O)C(=CC)CO)[C@@H]12	2356680245	AMFTWHJHJNACRE-DKYLXPRQSA-N	374.389	1.527	30	1	FDEF	
C=C1[C@@H](OC(C)=O)C[C@@H](O)[C@@]2(C)[C@@H](OC(C)=O)C[C@@H]3C(=C)C(=O)O[C@H]3[C@@H]12	2356692607	DYPXGINTNOGADL-AULAEIDCSA-N	364.394	1.295	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCCC(CO)=C[C@H](OC(C)=O)[C@H]12	2356742228	CMMLHGCLSSNUIF-KSZLIROESA-N	364.394	1.608	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](OC(=O)/C(C)=C\C)[C@@]3(C)[C@@H](O)[C@H]12	169642245	WUMRXBPDXGXSJC-ZZRWZUCJSA-N	364.438	1.750	30	1	FDEF	
COc1cc(Nc2c(C#N)[n+]([O-])c3ccccc3[n+]2[O-])cc(OC)c1OC	102917803	CINIAHWRAYVORB-UHFFFAOYSA-N	368.349	1.748	30	1	FDEF	
COc1ccc2c3c1O[C@H]1C(=O)/C(=C/N(C)C)C[C@H]4[C@@H](C2)N(C)CC[C@]314	58562684	IGEDSEKZRDPCKN-OCHSZLMXSA-N	354.450	1.989	30	1	FDEF	
C[C@@H]1C(O)=C2C(=O)N[C@@H](Cc3ccc(cc3)OC[C@@H]3O[C@@H]3CC[C@@H]1O)C2=O	2356419519	VTJGYKOVEXOBKN-AFWDSHEPSA-N	373.405	1.046	30	1	FDEF	
C=C1[C@H](O)[C@]23[C@H]4C[C@@H]5C(C)(C)CC[C@H](O)[C@@]5([C@H](OC)O4)[C@@H]2CC[C@H]1[C@H]3O	2356518368	NZUKZVZFHPRYMQ-WGUSNYRPSA-N	364.482	1.849	30	1	FDEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1	2356664820	JPPKBHSVXPZWRP-RCCFBDPRSA-N	361.511	1.240	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(COC(C)=O)C[C@H](O)[C@H]12	2356765757	MSFWFRHMADFLNO-KSZLIROESA-N	364.394	1.608	30	1	FDEF	
C=C1CC[C@H]2[C@@](C)([C@H](O)C[C@@H](O)[C@@]2(C)CO)[C@@H]1CCC1=CCOC1=O	73275153	PRWZDVHOSJPIHR-VFCLNGDNSA-N	350.455	1.963	30	1	FDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	85800156	TVHWJBUVLOSPPI-UDNGYKLISA-N	362.422	1.499	30	1	FDEF	in-man
COC(=O)[C@@H]1C[C@@]23CC[C@]14Nc1ccccc1[C@@]41CCN(C(=O)[C@@H]4O[C@@H]42)[C@@H]31	146422650	BDBSTVVWBDXWCX-MNPPDQRNSA-N	366.417	1.444	30	1	FDEF	
CCC[C@@H]1O[C@@H](CC(=O)OC)[C@@H](O)C2=C1C(=O)c1c(O)cccc1C2=O	13369751	NBXPOHABGLVLNR-OAVHHTNSSA-N	360.362	1.559	30	1	FDEF	biogenic
Cc1cccc(C)c1-n1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1	1857586808	WVODFVISVVCRQU-HNNXBMFYSA-N	374.445	1.603	30	1	FDEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(=O)C(C)C)C(C)(C)C[C@@H]3[C@H](C)[C@@H](O)C2=O	2356322719	AFSDJOFRPQAQSZ-XOCDMUHBSA-N	352.427	1.236	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)C[C@H](O)[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@H]12	2356479688	ZWJXUWIAGJLWCY-MXTDPGEGSA-N	368.426	1.153	30	1	FDEF	
C=C1CC[C@H](OC(=O)CC(C)C)[C@]2(C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@]12O	2356603102	YCYCGQNRCSCZAZ-HQDWLEJUSA-N	366.454	1.974	30	1	FDEF	
Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCCNCC3)ccnc21	199368369	GXURFLUYOJJMSK-UHFFFAOYSA-N	362.437	1.455	30	1	FDEF	
C[C@@](CCn1ccc(C2CCCCC2)cc1=O)(C(=O)NO)S(C)(=O)=O	84620129	IYBKTEHOLHFEII-QGZVFWFLSA-N	370.471	1.595	30	1	FDEF	
COC(=O)c1cnc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)cc1OC	95561070	TXUKRZBWWIKFKE-SNVBAGLBSA-N	370.369	1.023	30	1	FDEF	
COc1ccc(Cl)cc1C#Cc1cnc(N2CCNCC2)nc1OC	587903085	JNPPSUGKSIZMFQ-UHFFFAOYSA-N	358.829	1.957	30	1	FDEF	
CCn1cc(Br)c(Cc2nc3nc(C#N)c(C#N)nc3[nH]2)n1	587001411	XRNCNIJQJLEPSZ-UHFFFAOYSA-N	357.175	1.666	30	1	FDEF	
C=CCn1cc([C@]2(C)N[C@@H](C)Cc3c(OC)ccc(OC)c32)c(O)nc1=O	963641845	XVIXIGIRBDKPNR-YUNKPMOVSA-N	371.437	1.950	30	1	FDEF	
C/C(O)=C1\C(=O)[C@@H]2[C@H]3[C@@H]4C(=O)N(C)c5cccc(c54)C[C@H]3C(C)(C)N2C1=O	101904548	CSDOXCPMZIXYPE-CGONMDNRSA-N	366.417	1.939	30	1	FDEF	
O=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@H]1C5=O	100797045	YMTRIUFFDHMDKK-NMLBUPMWSA-N	362.293	1.916	30	1	FDEF	in-vivo
CC=CC(=O)[C@@]1(O)[C@H](OC(=O)C(C)C)[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H](O)[C@H]1C	2356606637	XCPJVGGECZUKNO-UIFNLEDNSA-N	368.426	1.009	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12)C(=O)[C@@H]1O[C@@]31C	2356786870	SSZJJWREJFLVAC-CQDIXUOQSA-N	374.389	1.010	30	1	FDEF	
O=C1C2=N[C@H]3C[C@@]45C[C@@](O)(C(=O)C=C4S3)N3CCc4c[nH]c1c4C3=C25	377845678	MYSRIIHFZBSQOW-AQQIJUCISA-N	351.387	1.243	30	1	FDEF	
CO[C@@H](C)[C@H](NC(=O)c1cccc(-c2cccnc2)c1)C(=O)NCC#N	621428644	UORAQUCNCVEOCW-GUYCJALGSA-N	352.394	1.522	30	1	FDEF	
COc1cccc2c1[C@H](O)[C@]13C=CC4=C(C(=O)C[C@H](C)[C@H]4O)[C@]1(O3)C2=O	85640316	CMROOOSFLGKKFK-IEBQJVBFSA-N	354.358	1.269	30	1	FDEF	biogenic
CC=C(C)C(=O)O[C@@H]1CC(C(=O)O)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21	2356417206	TZTNBBJNIUDTRA-TYBJPSJXSA-N	374.389	1.972	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356619788	TVTQPSMVJQOVBL-NZCPFPKHSA-N	364.438	1.750	30	1	FDEF	
C=C1C(=O)[C@@]23CC[C@]4(O)[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2[C@@H](O)[C@@H](O)[C@H]1C3	2356698504	YQRGOJPHCPVSIO-ZYZAROHRSA-N	364.438	1.276	30	1	FDEF	
CSCCCCCCC/C(=N/O)SC[C@H](N)C(=O)NCC(=O)O	95635853	AFUUQIYPOMVOTN-TUCQUAOGSA-N	365.521	1.739	30	1	FDEF	in-vitro
COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@@H](O)C(=O)/C=C\C[C@@H](C)OC2=O	14852070	NEQZWEXWOFPKOT-PFPBLBPWSA-N	362.378	1.600	30	1	FDEF	
COC(=O)C[C@H]1C(=O)C=C2[C@H]3C[C@H]4C[C@@H](CC[C@@]4(C)N21)[C@]3(C)NC(C)=O	1857652121	KQGUKZLICPPEST-HGFREJDKSA-N	360.454	1.790	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1C=C[C@](C)(O)[C@@H]12	2356391077	JJJXHWYXFAYISP-RVVRHLEGSA-N	360.406	1.590	30	1	FDEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@H]2[C@H](O)CO	2356304533	NOAGTIRKTSVUSU-IJEMIBLKSA-N	362.466	1.638	30	1	FDEF	
C=C1[C@@H](O)C[C@H]2[C@@H](C(C)(C)O)CC[C@@]2(C)[C@@H](O)C=C(CO)CC[C@H]1O	2356628753	COVRWLXLMRYMHF-HHVJRXKPSA-N	354.487	1.531	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(CCC)c1=O)C[C@H](Cc1ccccc1)N2	82205544	SAKPNLAHSHGFFQ-HNNXBMFYSA-N	368.437	1.971	30	1	FDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@H](C(=O)O)ON1	587890915	GJHYVYKNTNQOAZ-CYBMUJFWSA-N	355.177	1.527	30	1	FDEF	
C/N=C(\C#N)[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587574181	VRQKLVZMLBIXTE-AQLZYNECSA-N	352.302	1.772	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)CO[C@H]3O	100162936	ZGXVZQZFVYSUDU-GYBYCGJMSA-N	362.378	1.169	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(CO)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356575001	XFCNWLXZNCKFTE-CLLBMXBRSA-N	350.411	1.912	30	1	FDEF	
N#C[C@H]1CCCN1C(=O)CNCCN1CCN(c2ccccc2F)C1=O	42966995	RKJYKABDKGQPAN-CQSZACIVSA-N	359.405	1.172	30	1	FDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@]1(C)CC[C@@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	85800239	RKDWVYHBXWADKI-QRSZFLHTSA-N	364.438	1.902	30	1	FDEF	in-man
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]12	238777993	TVTQPSMVJQOVBL-XSRJTHGCSA-N	364.438	1.750	30	1	FDEF	
C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O	653737389	MQOJPNKACWKUGI-YEBYEOGXSA-N	362.422	1.195	30	1	FDEF	
Cn1c2ccccc2c(=O)c2cccc(C(=O)N[C@@H](CS)C(=O)O)c21	5889217	BMGVIQXHUBQNBD-ZDUSSCGKSA-N	356.403	1.805	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	200559478	HREHFPZHVCNOMQ-MJUFTPFXSA-N	368.426	1.310	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@@H](O)[C@]21C	2356331891	UZRWQWPUZUYWAB-KWXFTMGRSA-N	364.438	1.990	30	1	FDEF	
C[C@@H]1C[C@H]1C(=O)N1CCN(c2nc(-c3cnn(C)c3)ncc2C#N)C[C@H]1C	1911571619	ZXXHAWWIMOPNIX-XJKCOSOUSA-N	365.441	1.442	30	1	FDEF	
CN(CCC#N)c1nc(N(CCO)C2CCNCC2)nc2ccccc12	1911574022	HREHRAVQSIUSRN-UHFFFAOYSA-N	354.458	1.530	30	1	FDEF	
N#Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC[C@H]3C(N)=O)cc2)cc1	84739955	CMRWIQZTSITXKY-KRWDZBQOSA-N	362.389	1.900	30	1	FDEF	
O=C(NC1(C(=O)NO)CCOCC1)c1ccc(C#Cc2ccccc2)cc1	96910088	CZSUTYSZVDVZFM-UHFFFAOYSA-N	364.401	1.871	30	1	FDEF	
COc1ccc([C@@H]2C3(C=CC(=O)C=C3)C[C@]3(O)N(C)C(N)=N[C@]23OC)cc1	38261095	LOCCWLUEAKXVJT-AHRSYUTCSA-N	369.421	1.155	30	1	FDEF	biogenic
COC1=C(OC)[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O	14709646	WGAYWVXZSTXSBK-APXLUKDGSA-N	359.422	1.992	30	1	FDEF	
O=c1n(CC#CCNC[C@@H]2CCc3ccccc3O2)c(O)c2n1CCC2	169725378	UIPVLIWXGYWEJB-INIZCTEOSA-N	353.422	1.288	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](OC(=O)C(=CC)CO)[C@H]12	2356539332	KOGNLNRVSGSMIV-KURKYZTESA-N	362.422	1.984	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](OC(C)=O)C[C@]3(C)O[C@@H]3[C@H](OC(C)=O)[C@@H]12	2356608544	BBZYUNALZUZFRA-SGNPGRMLSA-N	364.394	1.845	30	1	FDEF	
CC[C@H](C)[C@H](O)[C@](C)(O)C=CC1=CC2=CC(=O)[C@](C)(O)[C@@H](O)C2=CO1	2356617486	GDCDTBPQODJWHC-ZFQFNIFDSA-N	350.411	1.120	30	1	FDEF	
C#CCCCCCCc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1	27309642	ZVGLDDPKNGKTOL-GVDBMIGSSA-N	360.410	1.756	30	1	FDEF	
O=C(NO)[C@H]1CC2(CC2)CN[C@@H]1C(=O)N1CCC(c2ccccc2)CC1	34801905	MITLEGOYVUMBJH-IRXDYDNUSA-N	357.454	1.656	30	1	FDEF	
CCCCCCCC[S@@](=O)CC(P(=O)(O)O)P(=O)(O)O	95582189	LWTUTMBAYHSCIU-FQEVSTJZSA-N	350.310	1.777	30	1	FDEF	
CC[C@H](CC#N)NC(=O)c1cc(O)c2cccc(NS(C)(=O)=O)c2n1	95588729	HQCLTUFEAMWZDV-SNVBAGLBSA-N	362.411	1.734	30	1	FDEF	
C=C(C)C(=O)O[C@H]1/C=C(/CO)C2=CC(=O)[C@@](C)(C[C@H]3OC(=O)C(=C)[C@@H]13)O2	238751894	OTGBKMRHZRRKBB-KEUMLVFYSA-N	360.362	1.136	30	1	FDEF	
C[C@H](O)COc1cc(C(=O)N2CCC[C@@H](N)C2)nn1-c1ccc(C#N)cc1	1772647469	MOFCGZACUULOHU-DZGCQCFKSA-N	369.425	1.067	30	1	FDEF	
CC[C@@H]1C(=O)OC[C@H]1Cc1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cn1C	169339255	WQMVVLLXCKDODH-PBHICJAKSA-N	372.401	1.845	30	1	FDEF	
CC(C)=CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](C=C1C)O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2	1857547517	VBURILXRHJJCTK-NHZRBNGWSA-N	364.438	1.499	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C/[C@H]2OC(=O)C(=C)[C@@H]21	104017694	HTMCLLSRQWRPTN-OJFFDFAHSA-N	360.362	1.136	30	1	FDEF	
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N/C(C)=N/O)C1	103262274	VWGGWFLDYYGDIE-GVDBMIGSSA-N	369.462	1.724	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@@H](OC(=O)C=C(C)CO)[C@@H]12	2356557682	XASUPPZARYDYSP-ZHALLVOQSA-N	362.422	1.984	30	1	FDEF	
COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)cc(N2CCOCC2)c1	95591897	JQPNVLABZWBWEL-CYBMUJFWSA-N	367.453	1.950	30	1	FDEF	
COc1ccc(S(=O)(=O)[C@](C)(Cc2cccnc2)C(=O)NO)cc1	13520817	BCVFMUCILNFXOC-MRXNPFEDSA-N	350.396	1.371	30	1	FDEF	
C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc[nH]2)n1	1857604182	PPTZQSQBKUNHBZ-UHFFFAOYSA-N	354.424	1.743	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](COC(=O)CCC)[C@]1(O)CCC(=O)[C@@]21C	28639024	RNJYRNWBMTZOCM-VRPWAGJOSA-N	350.411	1.938	30	1	FDEF	
CC(C)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)NCC#N	82065528	JOTYBFWCPGTTCP-LBPRGKRZSA-N	353.220	1.628	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C(=O)O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	230080841	OCSSJFLGODGXOU-KYKONHJASA-N	360.362	1.121	30	1	FDEF	endogenous,in-man
C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@@]12[C@H](CCC(C)(C)[C@H]1[C@H](O)O[C@H]2O)OC3=O	653733665	CDHUCTWJQVFJAT-RNUPDFFJSA-N	362.422	1.543	30	1	FDEF	
C=C1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C(=O)[C@@H]1O[C@@]21C	2356389975	MNFZQQPELKQKIN-BOPVEZHBSA-N	374.389	1.106	30	1	FDEF	
C[C@H](CO)[C@@H]1[C@H](O)[C@H](O)C2=CC3=C(CO)C(=O)CC[C@@]3(C)CC[C@]21C	2356382360	XZPHWDDYNZKGQF-IIITVBSSSA-N	350.455	1.351	30	1	FDEF	
Cc1ccc2occ(/C=C/C(=O)C3C(=O)N(C)C(=O)N(C)C3=O)c(=O)c2c1	103202593	IMJQQSOOUKIREG-AATRIKPKSA-N	368.345	1.350	30	1	FDEF	
C[C@@H]1CC(=O)C2=C3C(=O)O[C@@](C)(CC[C@@]31C)[C@H](O)CC[C@]1(C)O[C@@H]1C2=O	2356851248	QFMWMKVLBLQRMM-DQVGAAQESA-N	362.422	1.875	30	1	FDEF	
CCOC(=O)N1CCC2(CC1)Oc1ccc(/C=C/C(=O)NO)cc1C2=O	73221607	UPJSWMLGLJYDFB-GQCTYLIASA-N	360.366	1.771	30	1	FDEF	
N#C[C@H]1CCCN1C(=O)CNCCN1CCN(c2ccc(F)cc2)C1=O	43019430	CKTLBHNIGKJABS-MRXNPFEDSA-N	359.405	1.172	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C/CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(C)=C[C@@H](O)[C@H]12	238745954	UUJWTQUSRKDIDN-GTJGACOYSA-N	360.406	1.448	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(CO)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	299814523	LMMIAIJOVZTZBV-SSSSTFBDSA-N	362.422	1.982	30	1	FDEF	
C[C@@H]1CN1C1=C(N2CCCC2)C(=O)C(N2C[C@H]2C)=C(N2CCCC2)C1=O	253692917	WRPYBPVMOFFOAQ-ORHFMRQJSA-N	356.470	1.161	30	1	FDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	257532016	RKDWVYHBXWADKI-WSWPQLMKSA-N	364.438	1.902	30	1	FDEF	endogenous,in-man
O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=C[C@@H](C(=O)O)ON1	587890925	GJHYVYKNTNQOAZ-ZDUSSCGKSA-N	355.177	1.527	30	1	FDEF	
C[C@@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	11592704	VHRSUDSXCMQTMA-FACDPZRKSA-N	374.477	1.804	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)C(C)(C)O)=C\C[C@H]12	169354304	KJTMBRWYNYBORC-VOZRJATRSA-N	350.411	1.817	30	1	FDEF	
C=C1[C@H]2CC[C@H]3[C@]45[C@@H](O)CCC(C)(C)[C@H]4C[C@@H](O[C@H]5OC)[C@]3([C@@H]1O)[C@@H]2O	2356518367	NZUKZVZFHPRYMQ-RUDJZYDKSA-N	364.482	1.849	30	1	FDEF	
CC1(C)CC[C@H](O)[C@]2(C)C3=C(C(=O)[C@](C)([C@H](O)CO)CC3)[C@H](O)C[C@@H]12	2356540439	XSYFWZJKXGYNTC-XAYJZGEZSA-N	352.471	1.573	30	1	FDEF	
C#Cc1c(N)cc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)nc1OCC	38145041	CEFDHULRYUTNDO-UHFFFAOYSA-N	373.434	1.377	30	1	FDEF	
C=C1C[C@@H]2O[C@H]2[C@@](C)(O)CC[C@@H]2C3=C[C@H]([C@H]4OC4(C)C)O[C@H]3O[C@H](O)[C@@H]12	238769705	LBTKZIFFDPICRK-ZLTFXFDTSA-N	364.438	1.655	30	1	FDEF	
O=C1C2=C(O[C@@]3(O)C=CC(=O)c4c(O)ccc2c43)C(=O)c2c(O)cccc21	85593505	FDUASWSKLRZKHP-FQEVSTJZSA-N	362.293	1.816	30	1	FDEF	biogenic
CCCc1cnc(N)c(C/N=C(/NC#N)Nc2ccc3nc(O)oc3c2)n1	473155242	QSSWEWIMNPALFZ-UHFFFAOYSA-N	366.385	1.897	30	1	FDEF	
COc1ccc(Cl)cc1C#Cc1cnn(CC(=O)N2CCNCC2)c1	587909446	RXQVVVGAOKXSLU-UHFFFAOYSA-N	358.829	1.377	30	1	FDEF	
Cc1cccc(NC(=O)/C(=N\NC(C)(C)C)[C@H]2NC(=S)NC2=O)c1C	17214464	QOJBXSBNNISEPK-WJSMNSIRSA-N	361.471	1.359	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(COC(=O)C(C)=CC)C[C@@H](O)[C@@H]12	2356421178	BOJZVKSJTQHEHG-BRSBDYLESA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1C[C@@H]3O[C@]3(C)[C@@H]12	2356535742	ISXKHMGADCEXKD-OQBQGGJQSA-N	360.406	1.831	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@@]21O	2356550756	YQGDTKJBNXASAN-VQHRAPIRSA-N	364.394	1.186	30	1	FDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@@]12[C@H](CCC(C)(C)[C@@H]1[C@@H](O)O[C@H]2O)OC3=O	2356557796	CDHUCTWJQVFJAT-GWUWVJCQSA-N	362.422	1.543	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@H]12	2356664741	GXJIVHRXEGIYKR-PNKHAZJDSA-N	362.422	1.980	30	1	FDEF	
CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(CF)cc2)cc1	225129754	DGVQVXMROAPLFF-MRXNPFEDSA-N	373.384	1.515	30	1	FDEF	
COC(=O)[C@@H]1C[C@]2(C=O)CC[C@]13Nc1ccccc1[C@@]31CCN(C(C)=O)[C@@H]21	238736584	OXSVCUBKICKETK-KJRRRBQDSA-N	368.433	1.882	30	1	FDEF	
CC(=O)N(C)CC#CCN1CC[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1	13820902	ZWEZESVGBDZWEF-QGZVFWFLSA-N	364.467	1.256	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)/C=C\[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	169293100	QUQPZVOBOIBITF-NILXGWNMSA-N	362.422	1.980	30	1	FDEF	
N#CC1(NS(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1	1857650846	UMKGQHJIXOXUQK-UHFFFAOYSA-N	352.371	1.796	30	1	FDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(CC#N)CC3)cc21	27329487	GEYRVSUXCGULRA-UHFFFAOYSA-N	358.373	1.504	30	1	FDEF	
CC(=O)Oc1ccccc1Cn1c(C)c(C(=O)NCCC#N)sc1=O	61904133	LIAWSJBTKOEQFC-UHFFFAOYSA-N	359.407	1.835	30	3	FDEF	
COC(=O)C(C=C(C)C=CC=CC=C(C)C(=O)[C@H]1CC(=O)NC1=O)=CCO	2356799403	UKNCHXNNYHWJNY-MRXNPFEDSA-N	373.405	1.315	30	1	FDEF	
C=CCOC(=O)C1=C(C)Nc2nnnn2[C@H]1c1cc(OC)ccc1OC	13123651	YNHDZVNYFQFYPC-HNNXBMFYSA-N	357.370	1.708	30	3	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C/C)[C@@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@H](O)C[C@@H]1O	14808657	SDFKKMBWIQKUOQ-VBPSDQEYSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@H](OCC(C)C)[C@H]12	2356639237	IWKJUMYEEUBYNB-VPNGTLOPSA-N	350.411	1.563	30	1	FDEF	
C=C[C@]1(CO)C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@]2(CCN3C)[C@@H](O5)[C@@H]1O	194854321	DMJBQGHBXFMVMS-GCIOHYTISA-N	357.450	1.500	30	1	FDEF	
C[C@@H](O)[C@H](N)/C(O)=N/S(=O)(=O)c1cccc(-c2ccc3[nH]ncc3c2)c1	95594883	RDKBQXPBHLCILS-HWPZZCPQSA-N	374.422	1.583	30	1	FDEF	in-vitro
N#Cc1ccc(OC2CCC(NCC(=O)N3CCC[C@H]3C#N)CC2)nc1	14950337	YCHHGVIQSNZGAO-CGZBRXJRSA-N	353.426	1.747	30	1	FDEF	
CO[C@@]1(C)[C@H](Oc2c(C)c(O)cc(C)c2C(=O)O)C(=O)C(C)=C(O)[C@H]1O	2356343271	OFAIPEZAGBTTCZ-JFIYKMOQSA-N	366.366	1.635	30	1	FDEF	
C=C(CCNC)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@@](O)(CCNC(=N)NC)[C@H]2C1	2356365393	LSSDGVDKBRWHLF-NLPMXTIOSA-N	366.550	1.594	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)CO	2356419202	JYICRHGWYSPJKG-QTBZHGKDSA-N	350.411	1.385	30	1	FDEF	
C=C1[C@@H](O)C[C@H]2C(=C)CC[C@H]3[C@H](OC(=O)[C@H]3CNC[C@@H]3CCC(=O)O3)[C@H]12	2356428745	VJLHQOFHYPUZLL-LYSJDVOHSA-N	361.438	1.343	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](OC(C)=O)CC[C@@](O)(COC(C)=O)[C@@H]21	2356684651	VUVRYVOGGAELIO-ZUBXJJBOSA-N	366.410	1.520	30	1	FDEF	
O=C1CC[C@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@@H]1O[C@H]1[C@@H]3O	2356720339	XOTLUQABIWQMNK-SLHNCBLASA-N	352.342	1.841	30	1	FDEF	
C=C[C@]12c3c4ccc(O)c3O[C@H]1C(=O)CC[C@@]2(O)[C@H](N(C)CC1CC1)C4	45385945	UKZYDQRSZAEKER-MBPVOVBZSA-N	355.434	1.938	30	1	FDEF	
COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1	40392554	JQPPVGRWKBYBAK-CABCVRRESA-N	350.415	1.445	30	1	FDEF	
CC(C)(C)c1nc(-c2nc(CO)cs2)c2c(N)c(C#N)c(=N)nc-2[nH]1	473154268	FZSLQSIBSKUFQO-UHFFFAOYSA-N	355.427	1.756	30	1	FDEF	
C/C(=N/N=C(N)N)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12	34095119	NRMWTKWISGLWOP-NDENLUEZSA-N	355.423	1.876	30	1	FDEF	
N#CCN1CCN(c2cc3c(cc2N)c(=O)c(C(=O)O)cn3C2CC2)CC1	150561167	FPOUTDDTBQFOFF-UHFFFAOYSA-N	367.409	1.262	30	1	FDEF	
C[C@H]1CC/C(=N/Nc2ccccc2C(=O)O)c2ncc(C(=O)O)c(=O)n21	100762133	HLVACOKQXMSDTJ-UTUXFNOQSA-N	356.338	1.811	30	1	FDEF	
CC[C@H](C)C[C@@H](C)C(=O)O[C@]1(C)C(=O)C=C2C=C(C(=O)O)NC=C2C1=O	2356533833	AUMZHLMRKNTBMN-ZDCWMAILSA-N	361.394	1.894	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](C)(O)[C@@H]1C[C@@H]3O[C@@]3(C)[C@@H]21	2356691073	WRQBJIKCDFWQPS-XCVKINALSA-N	362.422	1.911	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CC(C)C)cc1)[C@@H]2CO	95661235	FHENCCKZWFFWDZ-LQWHRVPQSA-N	354.450	1.602	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@H]12	2356491424	KMJCZISDTGOTDT-YRGVVPAESA-N	362.422	1.980	30	1	FDEF	
NC(N)=NC(=O)c1nc(Cl)c(Nc2ccc(C(F)(F)F)cc2)nc1N	40834324	DPXHJMRYGWPHBN-UHFFFAOYSA-N	373.726	1.888	30	1	FDEF	
C=C[C@]1(CO)C[C@@H](O)[C@@H]2[C@H](CC[C@H]3[C@H]2CC[C@@H](O)[C@]3(C)C(=O)OC)O1	40835219	WWYCRDUDLOBRNW-UOJGTQOOSA-N	354.443	1.030	30	1	FDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H](O)[C@@H]3O	85932759	GDUDOACZUAVXMK-UTASHEBBSA-N	350.455	1.953	30	1	FDEF	in-man
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C3/C(=O)O[C@@H]3[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	238740108	WRTAOKRTHZOKQC-MPPCTUGXSA-N	374.389	1.765	30	1	FDEF	
C=C1[C@H]2C[C@]3([C@H](C[C@H]2O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@H]54)[C@@H]1O	255197515	AZAZKLKDEOMJBJ-AEVLMELSSA-N	359.510	1.792	30	1	FDEF	
C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)C(=O)NO)c1ccccc1	13439887	LWQVGCDPZDYMHI-BBRMVZONSA-N	355.394	1.097	30	1	FDEF	
CC(C)(O)[C@]1(O)CCC2=C(C(=O)C[C@@H]3[C@@](C)(C(=O)O)CCC[C@]23C)[C@@H]1O	2356403760	UBGDAOTWVMIAKV-DSJQBLMGSA-N	366.454	1.810	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C=C[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356596734	QUQPZVOBOIBITF-BAPGRXHISA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12	33829951	JXEGMONJOSAULB-NKNCGKRASA-N	366.410	1.375	30	1	FDEF	biogenic,in-vitro
NS(=O)(=O)c1cccc(-c2ccc(/C=N/[C@@H]3CCS(=O)(=O)C3)o2)c1	40567028	VPWOHXVJAYSJMB-UDPFGDFPSA-N	368.436	1.200	30	1	FDEF	
C[C@H](C=O)N(Cc1cc2cc(S(N)(=O)=O)sc2s1)[C@H](C)C=O	40375180	HEFDLOOKUCVISG-RKDXNWHRSA-N	360.482	1.587	30	1	FDEF	
CCN/C(O)=N/S(=O)(=O)c1ccc(C(=O)n2nc(C)cc2C)cc1	95542807	SWFZJEPBUZRAPL-UHFFFAOYSA-N	350.400	1.401	30	1	FDEF	
OC[C@H]1[C@@H](O)[C@H](O)[C@@H]2CS/C(=N/Cc3ccc(Cl)c(Cl)c3)N12	1772585706	MBGMEUGFUBOTTR-HLVXUEEQSA-N	363.266	1.363	30	1	FDEF	
CCN(CC)S(=O)(=O)c1ccc(NN/C=C2\C=CC(=O)C=C2O)nc1	13119067	JRNIEPFPLFZBIY-ZRDIBKRKSA-N	364.427	1.493	30	3	FDEF	
COC(=O)c1cc(-c2ccc(/C=N/n3cc(O)[nH]c3=O)s2)ccc1O	169727425	WGAOZXPFEXMTGX-REZTVBANSA-N	359.363	1.985	30	1	FDEF	
C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)C(=O)CCC(C)(C)[C@H]4C[C@@H](O)[C@@]3([C@@H]1O)[C@@H]2O	59086157	IEMWQOKNVXLTGS-XCFIXVDISA-N	350.455	1.038	30	1	FDEF	
C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(COC(C)=O)=C2[C@H]1O	2356470686	CKTNEGXAHGGFDC-UPCNBGPOSA-N	350.411	1.961	30	1	FDEF	
CC1=C2C(=O)[C@H](C(C)C)C[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@](C)(O)[C@]2(O)CC1	2356544236	IKMKRVIHSCZYGK-XMUHMHRVSA-N	366.454	1.913	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)O[C@@]13[C@H]2[C@@H](C)C[C@H]3O	2356579520	ASHIEWJAGAFNCG-SFRLSDPPSA-N	362.422	1.911	30	1	FDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C(=O)OC[C@]23CCC[C@]2(C)CO[C@H](OC)[C@H]23)C1=O	2356653419	JJBNDYFPSDEMBS-PMOGTRNTSA-N	350.411	1.461	30	1	FDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O[C@@H]1O)[C@H]2[C@@H]3C(=O)O	2356748787	RKYUIUZNLZITJW-XBHGPOLBSA-N	362.422	1.702	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CCC(C)C)cc3)[C@@H]2C1	95794998	JEIGSWUEAJXIOX-NNMXDRDESA-N	368.477	1.992	30	1	FDEF	
Cc1ccc(S(=O)(=O)NN/C=C2\C=CC(=O)C=C2O)cc1[N+](=O)[O-]	15952958	NCJBBMNHNHFWSA-CSKARUKUSA-N	351.340	1.151	30	3	FDEF	
C[C@]1(CO)[C@H](O)CC[C@]2(C)[C@H]1C(=O)C=C1C[C@H]3C[C@@]12CC[C@@]3(O)CO	2356326671	ZEEVIJMUZUXRSM-XZFVFFBOSA-N	350.455	1.185	30	1	FDEF	
COc1cccc(N/N=C2\C(N)=Nn3c2nc(-c2ccccc2)cc3=O)c1	100491157	KBKZKGBBUGWBJI-HAVVHWLPSA-N	360.377	1.869	30	3	FDEF	
C/N=C(/NC)N/N=C/c1ccc(OCc2cn3c(C)cccc3[n+]2C)cc1	26827294	KTFQJVHMTUAFLJ-FSJBWODESA-N	365.461	1.780	30	1	FDEF	
CC=CC1=CC(=O)[C@@]2(C(=O)c3c(OC)cc(OC)cc3C(=O)OC)O[C@@H]2O1	2356718986	MBAPGCKKDRYSNP-OALUTQOASA-N	374.345	1.828	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H](CC2=O)C(=C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12	2356814141	BYDOCEQRHMZXMS-WZJAIFRNSA-N	362.378	1.010	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]12	36374402	VWJYWGYJIDQUEG-JPIXWQGLSA-N	362.422	1.984	30	1	FDEF	
O=C1C=CC=C/C1=C1/NN=C(S[C@H]2CC(=O)N(c3ccccc3)C2=O)O1	136679522	HNCRJRCFKCGWFL-AOHITCTBSA-N	367.386	1.849	30	3	FDEF	
O/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	146164847	VSMZDSHOLWUWRG-PUWOKJSFSA-N	356.422	1.787	30	1	FDEF	
CC(C)=CC(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]2C=CC(=O)[C@]21C	257406520	DLISCHVYLYGCNV-ZGMBKXLOSA-N	362.422	1.814	30	1	FDEF	
C=C1[C@H]2[C@H]3OC(=O)C(COC(C)=O)=C3CC[C@H]2[C@@H](O)C[C@H]1OC(C)=O	2356330176	PGITZFFJBXEEET-RDDKANTKSA-N	350.367	1.050	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12	28537249	IJGHTANSNPLNNN-XYAXWWOVSA-N	374.389	1.765	30	1	FDEF	
C=C1C(=O)O[C@@H]2C(=O)[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@H]12	2356422930	YPIMMVOHCVOXKT-CIJLYQNQSA-N	358.390	1.942	30	1	FDEF	
CC(=CCO)C(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](OC(=O)C(C)C)[C@H]1C(C)C	2356585693	ZMPZMFMVZHHOFG-INMHGKMJSA-N	368.426	1.178	30	1	FDEF	
C[C@@H]1CC/C(=N/Nc2ccc3c(c2)OCO3)c2ncc(C(=O)O)c(=O)n21	40465848	RYPXHPXCTLROJV-TUOMYPBUSA-N	356.338	1.841	30	1	FDEF	
O=C1C2=C(O[C@]3(O)C=CC(=O)c4c(O)ccc2c43)C(=O)c2c(O)cccc21	85593507	FDUASWSKLRZKHP-HXUWFJFHSA-N	362.293	1.816	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2C[C@@]34CO[C@H](O)C(=C[C@H](OC(=O)C(C)C)[C@H]12)CC[C@H]3O4	2356372745	LKIPQWVGXBBYBZ-MDFYUQKCSA-N	364.394	1.249	30	1	FDEF	
CCOC(=O)[C@H]1C=C2C(=O)N3C=CC=C[C@@H]3N=C2N(C(C)C)/C1=N/C(C)=O	100288781	QWOHJKWZHLJYFE-BOJWAVRLSA-N	370.409	1.411	30	1	FDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1CC[C@H]2[C@@]1(CO)CCC[C@@](C)(CC=O)[C@H]1C[C@H]3O	2356563652	LNZGSCAHRLPKJP-LOOGYNDVSA-N	362.466	1.638	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CO)C[C@]1(C)CCC[C@@H](C(=O)O)[C@H]21	2356717996	ZYPQLDIAHGXUMC-VUWXSRLSSA-N	366.410	1.535	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)C[C@H](OC(=O)C(C)C)[C@@](C)(O)[C@@H]21	2356757250	YGYSBQLMJKUNAW-DXCWDAKTSA-N	352.427	1.584	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)C(C)(C)O)=C/C[C@H]12	34950903	KJTMBRWYNYBORC-CWJVHZSXSA-N	350.411	1.817	30	1	FDEF	
CCOC(=O)c1cnn(-c2nc(-c3cccs3)c(C#N)c(=O)n2C)c1N	72184029	ACZGYAAAAASIPX-UHFFFAOYSA-N	370.394	1.325	30	1	FDEF	
CC#Cc1cc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)CO3)ncn1	149294395	CLLYOVRVGPCBHE-FQEVSTJZSA-N	362.389	1.464	30	1	FDEF	
O=C(NO)[C@@]1(S(=O)(=O)c2ccc(F)cc2)CCC2(CCNCC2)C1	142804307	QHIZCDREFZNGBI-MRXNPFEDSA-N	356.419	1.397	30	1	FDEF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C#N)cc(Cl)c2[nH]1	586937383	CYCVLLNXDQKCII-QMMMGPOBSA-N	364.818	1.861	30	1	FDEF	
Cc1ccccc1[C@@H]1C[C@H](O)[C@H](O)[C@H]1NS(=O)(=O)c1cccc(C#N)c1	2356286617	INYDRXFHLITUAO-VJANTYMQSA-N	372.446	1.423	30	1	FDEF	
NS(=O)(=O)c1ccc(N/N=C2\C(=O)C(C(=O)O)=Cc3ccccc32)cc1	104007426	IAFXCLMCIKOVCW-HKWRFOASSA-N	371.374	1.201	30	3	FDEF	
CC(C)(O)[C@]1(O)CCC2=C(C(=O)C[C@@H]3[C@@](C)(C(=O)O)CCC[C@]23C)[C@H]1O	2356403762	UBGDAOTWVMIAKV-JIPAJGMOSA-N	366.454	1.810	30	1	FDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(=O)C(C)=CC)C3=C(CO)C(=O)O[C@@H]3[C@H]12	2356776115	DWQGFLLRGZHSCV-DCUVFSOYSA-N	362.422	1.816	30	1	FDEF	
C[C@@H]1CO[C@@H]2C3=C(C(=O)C=CC3=O)[C@@H]3OC(=O)[C@@H]4C[C@@H]5CC[C@@H]1[C@@H]5[C@@H]2[C@H]43	195471506	SBDBJWBHRZQCQD-NKGQVNRISA-N	354.402	1.860	30	1	FDEF	
O=C1C=C(c2ccc(O)c3c2C(=O)[C@@H]2O[C@@H]2[C@H]3O)c2cccc(O)c2C1=O	238762129	MHLLWSGXNQXQFD-SLFFLAALSA-N	364.309	1.292	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(O)=CCO)C=C(C)[C@@]1(O)CC=C(C)[C@@H]21	2356434275	KAAORAQGNIIKED-TVEAVKIZSA-N	362.378	1.087	30	1	FDEF	
NC(=O)c1nc(C#Cc2ccccc2C(F)(F)F)n(COCCCO)n1	64539919	ZBFFKOKENHUDHE-UHFFFAOYSA-N	368.315	1.152	30	1	FDEF	
CN(C)CC(=O)N1[C@@H](C#N)[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1CO	95896030	DHQVUVXQKYPOOQ-JAXLGGSGSA-N	365.477	1.969	30	1	FDEF	
C[C@]12C[C@@H]3O[C@@]34[C@H](CCC3=CC(=O)CC[C@@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	299812966	FJCQSIDXADHVFH-MAWUUKHOSA-N	360.450	1.942	30	1	FDEF	
N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3nc4ccccc4o3)C[C@@H]21	101179927	HUTVRUWGJZIBLI-BNIMDDLWSA-N	369.400	1.315	30	1	FDEF	
CCCCCCCCCCCCC(=O)C(=O)NC[C@@](O)(CO)C(=O)OC	2356787671	BOUHOODAGLYYNY-LJQANCHMSA-N	373.490	1.879	30	1	FDEF	
CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccccc1)NCC(=O)N1CCC[C@H]1C#N	40914727	IZBWMXFFQXEPFB-KSZLIROESA-N	368.481	1.932	30	1	FDEF	
N#CCOc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nncs1)C2	1911579155	LIBUBFWNZZWGDM-VIFPVBQESA-N	363.185	1.254	30	1	FDEF	
N#CC1CN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1	95583682	MIHIZGXUSZQEJD-OAHLLOKOSA-N	364.409	1.326	30	1	FDEF	
Cn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1CCN	587881558	QFZKWSTWTNUDLQ-UHFFFAOYSA-N	365.264	1.939	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@H](OC(=O)C(=CCO)CO)[C@@H]12	2356347729	XUPJVJIAMKIWBR-SQNIBIBYSA-N	362.422	1.984	30	1	FDEF	
COC1=CC(=O)[C@@H]2C[C@@H]3[C@@H]4C(=C(OC)C(OC)=C[C@H]4CCN3C)[C@H]2C1=O	2356483752	WQMJDIRIDUKFHC-ZKFGIXCSSA-N	359.422	1.686	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]3(C)[C@@H](O)[C@H]12	29134558	QFJNAUKGMNMIGV-GUCKECBESA-N	366.410	1.375	30	1	FDEF	
C=C1CC[C@H](C=CC)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@H]23	2356584065	RUQAEVJQCWAAPZ-MCNSXXNHSA-N	361.438	1.749	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@@]1(C)[C@@H]2C(C)=CC[C@H]1O	2356617680	MSFRPQRZSHPFPM-BDCPWUBGSA-N	362.422	1.672	30	1	FDEF	
C[C@@H]1C[C@H](O)C(=O)C(C)(C)C=C[C@@H]2O[C@]23C(=O)O[C@H]([C@@H]2C=COC2)C[C@H]13	2356647503	PFEZKYMMQCABSH-UTTQJGMWSA-N	362.422	1.768	30	1	FDEF	
C=C1[C@H](OC(C)=O)[C@]2(C(=O)N1OC)[C@H](C=CC)[C@@H]1C=C(OC(C)=O)[C@@H]2O1	2356710197	SFPQBIKASSTKBL-FYZVCVECSA-N	363.366	1.242	30	1	FDEF	
COc1ccc(Oc2nc(N[C@H](C)CC#N)nc(N(C)CCO)n2)cc1	82066438	LTIMSRGLADJJKT-GFCCVEGCSA-N	358.402	1.815	30	1	FDEF	
C=C1[C@@H]2C[C@@H]3O[C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]3[C@]54C=O)[C@@H]1O	238749608	WHGXMMREJIBZPN-FSGRKDTRSA-N	362.422	1.194	30	1	FDEF	
O=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1C5=O	14679381	YMTRIUFFDHMDKK-WTGUMLROSA-N	362.293	1.916	30	1	FDEF	in-vivo
C[C@H](Nc1ncnc(N)c1C#N)c1nn2cccc2c(=O)n1-c1ccccc1	205592152	MDMKWYWCJZMADI-LBPRGKRZSA-N	372.392	1.902	30	1	FDEF	in-vitro
CCNC(=S)N/N=C1\C(=O)N(CN2CCCCC2)c2ccc(F)cc21	28651477	NCOPWDFLZMRUGN-HKWRFOASSA-N	363.462	1.804	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)[C@H](O)CC[C@@](COC(C)=O)(OC(C)=O)[C@@H]21	2356480864	UXSXXZZAMNPKBG-INRFCZIPSA-N	366.410	1.520	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](C[C@@]3(C)O[C@H]3[C@@]3(O)C=C(C)C(=O)[C@H]1O3)OC2=O	2356786698	SMFDDGNKJZPWQS-ULINXISOSA-N	360.406	1.975	30	1	FDEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12OC(=O)[C@](C)([C@@H](O)C[C@H]1O)[C@H]2[C@@H]3C(=O)OC	32274403	WWNHRCUKPPVQCB-ANAQOUDFSA-N	362.422	1.195	30	1	FDEF	
N#C/N=C(\NCCCN1CCN(c2ccccc2C#N)CC1)c1ccccn1	82154953	QBDAVEJFBHZORN-UHFFFAOYSA-N	373.464	1.983	30	1	FDEF	
N#CCNC(=O)C1(NC(=O)N2CCN(c3ccccn3)CC2)CCCCC1	82064325	VZVMVRICBKZMFF-UHFFFAOYSA-N	370.457	1.256	30	1	FDEF	
CN1C(=O)[C@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(O)CC1	201209230	VZNNARTUOYALMX-JHJOLFGTSA-N	363.461	1.908	30	1	FDEF	
N#C[C@H]1CCCC[C@@H]1n1cc(C(N)=O)c(Nc2cnc3c(c2)CNC3=O)n1	204947026	CWWGROKFEZMZOB-YGRLFVJLSA-N	365.397	1.619	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	100951527	AUGQEEXBDZWUJY-UDVZFCQKSA-N	366.410	1.125	30	1	FDEF	
O=C(N[C@H](C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccccc1F	299825031	VLCYMYIBZFAFLM-INIZCTEOSA-N	354.341	1.988	30	1	FDEF	
O=C(/C=C/c1cn([C@@H]2C[C@@H](CO)N(CCCc3ccccc3)C2)nn1)NO	653717436	GRQQRUSTYHTSNU-NUQYTELCSA-N	371.441	1.037	30	1	FDEF	
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@@]2(CO)C[C@@H]1OC(=O)CC(C)C)[C@@]31CO1	5767524	RCFUVEKOPPKTBN-JNDXVAPCSA-N	366.454	1.580	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C3CCC[C@@]4(C(=O)O[C@@H]4[C@H](OC(=O)C(C)=CC)[C@@H]12)[C@@H]3O	2356389923	LFAJCPGSXMKITG-LZMFIQLBSA-N	374.389	1.359	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)C(=C)[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356399498	XFJPQXBCMLVNGW-RAPQVLNZSA-N	374.389	1.525	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)[C@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@H](OC(=O)C(C)=CC)[C@@H]2O	2356499562	GNTXYCFFUGFYMK-OOJUJINSSA-N	362.422	1.670	30	1	FDEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@H]2C(=O)CO	2356504309	LOXVITUOSPUVEG-JTDCBSPISA-N	362.466	1.639	30	1	FDEF	
CC1=C[C@]23OC[C@](CCC(=CCO)CO)([C@@H]2CCC1=O)[C@H](C)C[C@@H]3O	2356574787	MXHJVDISAUVZFS-SSRYDLFMSA-N	350.455	1.759	30	1	FDEF	
C=C[C@]12C=CCN3CC[C@]4(c5cc(O)ccc5NC(=O)[C@@]4(C(=O)CO)C1)[C@H]32	2356735460	ATYHYLVKIPVPMW-HZEGPAAWSA-N	366.417	1.350	30	1	FDEF	
CC(C)C(=O)O[C@@H]1[C@]2(C(=O)O[C@@H]3O[C@@]32C)C(=O)[C@]23O[C@@H]2CC[C@H](C)[C@]13C	2356821343	FZOPETASOJKMPS-XJGLNLSYSA-N	364.394	1.369	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	39365875	GAQSCLQIDHHPEE-ARCJWRNYSA-N	362.422	1.499	30	1	FDEF	
NS(=O)(=O)c1cccc(-c2ccc(/C=N/[C@H]3CCS(=O)(=O)C3)o2)c1	40567029	VPWOHXVJAYSJMB-UWONZBIMSA-N	368.436	1.200	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)CC(CO)=C1C[C@H]3O[C@@]3(C)[C@H]12	238758763	IWNYNBDVMJGLFZ-HKCXBIFESA-N	360.406	1.832	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(COC(=O)/C(=C/C)CO)=C/[C@@H](O)[C@H]12	238740576	NNYNSZLGEMFPBE-FFSNNMGASA-N	362.422	1.984	30	1	FDEF	
C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)CN3CCOCC3)[C@H]2CO)cc1	95898286	KJLVFPZXKUGLPF-VDIFYOHGSA-N	355.438	1.231	30	1	FDEF	
CO[C@H]1[C@H](OC)C[C@]23c4cc5c(cc4CCCN2CC[C@]32O[C@H]12)OCO5	5998198	BSTQDNYPNFHPCJ-USYVTKNRSA-N	359.422	1.834	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	169434201	WZYJEEIAFBHYJS-OAVZPWTESA-N	362.422	1.195	30	1	FDEF	
N#Cc1cnc(N2CCC(Nc3c(C(N)=O)cnc4[nH]ccc34)CC2)cn1	201408676	SUPNBZLSUPXLAF-UHFFFAOYSA-N	362.397	1.404	30	1	FDEF	
N#Cc1cc(F)ccc1N1C[C@H]2[C@H](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)[C@H]2C1	101180698	QSMGSHRTJIIOPE-XHWCBRGXSA-N	371.391	1.184	30	1	FDEF	
COc1cccc2c1[C@H](O)[C@]1(O)[C@H]3C4=C(C[C@H]1O[C@@H]23)C[C@@](C)(O)CC4=O	2356325487	OYXKPETZJCTWDM-PXSKOOJESA-N	358.390	1.344	30	1	FDEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2C(=O)CO	2356557156	BSVNAPJPBOKGSU-KSGPFBDMSA-N	362.466	1.638	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(=O)C(C)C)[C@H](O)C[C@@H]12	2356679116	GZIMGDQFKSRIPK-GVDBMIGSSA-N	350.411	1.673	30	1	FDEF	
CN(Cc1nc2cnc(Cl)[nH]c-2n1)S(=O)(=O)c1ccc(C#N)cc1	586928585	DSHZUKNMKYBYMG-UHFFFAOYSA-N	362.802	1.650	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@H](OC(=O)C(=CCO)CO)[C@H]12	2356347721	XUPJVJIAMKIWBR-FGTMMUONSA-N	362.422	1.984	30	1	FDEF	
CC(C)[C@]12O[C@H]1[C@H]1O[C@@]13[C@]1(O[C@H]1C[C@@H]1C4=C(CC[C@@]13C)C(=O)OC4)C2=O	64503788	SWOVVKGLGOOUKI-DAHSYDIFSA-N	358.390	1.311	30	1	FDEF	
CC(C)(CNCc1ccc(C#N)cc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	40937528	WLCVQLGNSSZBDV-IRXDYDNUSA-N	357.433	1.479	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@H]1[C@H]2O	2356431959	LMPDPCMZPQKHGQ-IHCRCQBISA-N	360.406	1.734	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(C)=O)C[C@@H](OC(C)=O)[C@@H]12	2356648331	WXJRUJMVUYACEN-KZNAEPCWSA-N	364.394	1.608	30	1	FDEF	
COC(=O)CCC(=O)NCCCCCN(O)C(=O)Cc1ccccc1	2356834538	KCHWSMAUPIEZAW-UHFFFAOYSA-N	350.415	1.687	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238739976	ABJWHYSCCHJFPV-DIBDZVIFSA-N	362.422	1.980	30	1	FDEF	biogenic
COC1=C(OC)[C@]23CCc4ccc(OC)c(O)c4[C@@]2(CC1=O)CC(=O)N3C	49116355	CLWJGNIITFMBQR-WOJBJXKFSA-N	373.405	1.663	30	1	FDEF	biogenic,in-vivo
C=C(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](C)O	13326308	SCCIUOBRIPRWBR-XXBHRLPUSA-N	360.406	1.446	30	1	FDEF	
CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1	26470828	MIMMUUIYLKITIG-UHFFFAOYSA-N	357.428	1.694	30	1	FDEF	
COC1=CC(=O)[C@@H]2C[C@@H]3[C@@H]4C(=C(OC)C(OC)=C[C@@H]4CCN3C)[C@@H]2C1=O	2356483749	WQMJDIRIDUKFHC-MJWVCXPYSA-N	359.422	1.686	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@]4(C)O[C@H]4C[C@@H](O)[C@@]3(C)[C@@H](OC(=O)CC(C)C)C[C@H]12	2356518024	CBQFGDQOTBNMNS-OSYXZHOJSA-N	364.438	1.990	30	1	FDEF	
CCOC(=O)c1ccc(=O)n([C@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)n1	27557927	ZOODAVZVCKRDJR-IRXDYDNUSA-N	369.377	1.413	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H]([C@@H](OC(=O)C(C)C)[C@H]12)[C@](C)(O)CC[C@H]3O	238739841	TVAHLYISWBAJLJ-CWKRJGQWSA-N	352.427	1.584	30	1	FDEF	biogenic
C[C@H]1CCC(=NNc2ccccc2C(=O)O)c2ncc(C(=O)NO)c(=O)n21	253637109	YZDOFYWRPVZVQD-VIFPVBQESA-N	371.353	1.232	30	1	FDEF	
Cc1ccc(/C(=N\O)n2cc(I)c(O)nc2=O)cc1	1857655713	VPJLRDDJBSPHIX-XNTDXEJSSA-N	371.134	1.546	30	1	FDEF	
CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356352104	MTGUWSDQQBSFTJ-MPDKOHAMSA-N	373.453	1.497	30	1	FDEF	
CC=CC=CC(=O)[C@H](O)[C@H](O)CCCc1cc(OC)cc(O)c1C(=O)O	2356861317	UHQLPRRNUSKTMR-QAPCUYQASA-N	364.394	1.845	30	1	FDEF	
COC(=O)c1ccc(C(=O)N[C@H](C(=O)N[C@H](C=O)CC(C)C)C(C)C)[nH]1	40952638	OHADBCSEOORETK-WFASDCNBSA-N	365.430	1.286	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@H](O)C[C@H]1O	238779844	SDFKKMBWIQKUOQ-LMDFRBSFSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H]([C@@H](OC(=O)/C(C)=C\C)[C@H]12)[C@@](C)(O)CC[C@H]3O	205322184	RDPOODRUMBKGIJ-PKVPYMSTSA-N	364.438	1.894	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@H](OC(=O)C=C(C)C)[C@@H]12	2356288237	ZALNJQAQOOHSKK-MSYKKFDVSA-N	362.422	1.958	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)C(=CC)CO)[C@@H]12	2356539334	KOGNLNRVSGSMIV-RCCFBDPRSA-N	362.422	1.984	30	1	FDEF	
N#Cc1ccc([C@@H](c2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1	40935936	UXGGCNNPHVIMSO-INIZCTEOSA-N	355.379	1.370	30	1	FDEF	
O=C(NO)[C@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1	49942485	OCJCXTOYNOEDCS-IBGZPJMESA-N	367.449	1.695	30	1	FDEF	
CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(OC)c3)[C@H]2C)cn1	95587378	LDUKQKKGUQPSNE-RBZFPXEDSA-N	366.421	1.808	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(C)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	238735991	CZSTYEIDMJXCBS-RXTDGLNRSA-N	360.406	1.998	30	1	FDEF	
Cc1nc(N)nc(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881628	UIXCVQQMWQEPEZ-UHFFFAOYSA-N	365.220	2.090	30	1	FDEF	
C=C(COC(=O)c1ccc(C(=O)OCC(=C)C(=O)OC)cc1)C(=O)OC	1772607534	SIHMYWGIGVNZEZ-UHFFFAOYSA-N	362.334	1.459	30	1	FDEF	
C[C@@H]1OC(=O)c2c(O)cc(N)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	169333042	MWUMPSGYUKJWIJ-MMQXKQHJSA-N	361.394	1.420	30	1	FDEF	
Cc1ccc(COP(=O)(O)O)c(/C=N/CCCC[C@H](N)C(=O)O)c1O	66166247	PWEHKEQDPFXDSM-TVYFDWKESA-N	374.330	1.311	30	1	FDEF	in-vitro
COC(=O)[C@H]1[C@@H]2C=C[C@@H]3C[C@@H](O)C[C@@H]4CC(=O)C(=C[C@H]3[C@H]2C[C@H]1C)C(=O)O4	2356699758	IFUTUZXBIKZLEG-SOMXSVOFSA-N	374.433	1.816	30	1	FDEF	
C=C1C(=O)O[C@]2(C)CC[C@@H]1C[C@H](O)[C@@]1(C)CC[C@H](O1)[C@](C)(O)CC[C@H]2O	40422361	JROSFLRPNMYWEE-BONJLBFOSA-N	368.470	1.849	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C(=O)O)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85489501	HILUWRPVFKJTAD-DVFNKOLSSA-N	362.378	1.345	30	1	FDEF	biogenic,in-vitro
Oc1ccc2c3c1O[C@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@@]4(O)CC[C@@]12CO2	253778528	IOCPLHBVEWTIOU-WIGAVFHRSA-N	355.434	1.725	30	1	FDEF	
CCCCCCCCCCn1cc(C[C@H]2NC[C@@H](O)[C@H](O)[C@H]2O)nn1	299871023	XOHRNCBSHIIMNW-BDXSIMOUSA-N	354.495	1.016	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]3(C)[C@@H](O)[C@@H]12	2356404490	PJRLXBDFTLKEMI-KYOHSQKVSA-N	364.438	1.750	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](OC(=O)C(C)=CC)[C@H](O)C=C(C)[C@@H]21	2356425203	IYEXRBSLHNANIW-MAEKRNLMSA-N	362.422	1.670	30	1	FDEF	
COCCNc1nc(-c2ccc(/C(N)=N\O)cc2)cc2ncn(C)c(=O)c12	115626660	JGDBFCSUFRDOPI-UHFFFAOYSA-N	368.397	1.148	30	1	FDEF	
CS(=O)(=O)c1ccc2nc(NC(=O)CCCCC(=O)NO)sc2c1	73155940	FAZYHWFDGBUKRD-UHFFFAOYSA-N	371.440	1.704	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]2[C@@H](/C=C(/C)[C@H]3C[C@H]13)OC(=O)[C@@H]2C	525914841	UTGJUGKMVUPHSS-FZOALBTKSA-N	362.422	1.529	30	1	FDEF	biogenic
C=C1[C@@H](O)C[C@H]2C(=C)C[C@H](OC(=O)C=C(C)CO)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	2356750959	DTHPKFOZPQHUHF-PLKNOBPVSA-N	362.422	1.528	30	1	FDEF	
Cc1ccc(S(=O)(=O)/N=C(\O)N[C@H](Cc2ccccc2)C(=O)O)cc1	31901259	NMNHYVSVZWXEOG-OAHLLOKOSA-N	362.407	1.883	30	1	FDEF	
C=CCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@H](C)CN2	82211488	AKCXIRCJGDHUJE-LLVKDONJSA-N	356.382	1.493	30	1	FDEF	
N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc4cn[nH]c4c3)c2c1	96282689	MQJRWTVXGBUOTK-UHFFFAOYSA-N	354.329	1.927	30	1	FDEF	
N#C[C@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H](CO)N1C(=O)C1CC1	95898125	PBPFKUQGSPUXQC-XUVXKRRUSA-N	364.445	1.932	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@]3(CO3)[C@H]21	2356307015	VVMMBNYUQADQMP-LMILNIMJSA-N	360.362	1.377	30	1	FDEF	
C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccccc1	2356286299	IFDVFDZTVCKSRL-KSZLIROESA-N	363.527	1.793	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]13COC(=O)C1=CC[C@@H]1O[C@@]123	2356410588	PATXPTPKTGKDOG-PBOOBJRZSA-N	372.373	1.810	30	1	FDEF	
CC(C)[C@@H]1CC[C@]23C[C@@H]4[C@](C)(O)[C@H](O)[C@@H]5O[C@@]54[C@]2(C)C(=O)[C@H](O)[C@]13C	2356647528	PRLSSNLHDXJWNM-SJPGUTDESA-N	350.455	1.278	30	1	FDEF	
C=C1C[C@H](OC(=O)C=C(C)CO)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](O)C[C@H]12	2356750960	DTHPKFOZPQHUHF-WVYXEVCUSA-N	362.422	1.528	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@](O)(CC2=O)C(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356781408	BCMUYGUCOSUWJQ-LMILNIMJSA-N	362.378	1.359	30	1	FDEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12COC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@@H](O)[C@@H](O)C2	238781914	VULBVRDXWYKFMW-KXHHBJJGSA-N	362.422	1.355	30	1	FDEF	
CCOC(=O)C(=O)Nc1ccc(C(F)(F)F)c(N2CCOCC2)c1C#N	27867040	HVYBTYOWBGYQCH-UHFFFAOYSA-N	371.315	1.915	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356481190	HTMCLLSRQWRPTN-XWESNNAXSA-N	360.362	1.136	30	1	FDEF	
C[C@]1(O)C[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O	2356635182	VQXKHRGTKIHETG-NDXHRCNSSA-N	364.413	1.258	30	1	FDEF	
N#CCN1C(=O)COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc21	38278770	VZTBLNIXLGBJNS-UHFFFAOYSA-N	351.293	1.875	30	1	FDEF	
O=C1Nc2ccccc2/C1=N/N=C1\SCC(=O)N1c1c[nH]ccc1=O	71296875	WMSZLPKGUIIZIV-SILNSSARSA-N	353.363	1.167	30	1	FDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1[C@@H](O)/C=C1\CCOC1=O	40936423	IYCXNKJHPOTXFR-RMAJFQLYSA-N	350.455	1.963	30	1	FDEF	
Cc1c(C#N)c(O)nc(O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1	1779584240	AMOJUJOUNZPWDJ-UHFFFAOYSA-N	360.395	1.674	30	1	FDEF	
O/N=C1/CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	1772654828	VSMZDSHOLWUWRG-AKZZOVBLSA-N	356.422	1.787	30	1	FDEF	
NS(=O)(=O)c1ccc(N/N=C/c2ccc(N3CCOCC3)cc2)cc1	1857580977	LJWVVYZQWYGXOF-CPNJWEJPSA-N	360.439	1.617	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@]1(C)[C@H](O)C=C[C@](C)(O)[C@@H]21	2356431116	CUXWBBKXGFYYOG-RVLFAFKLSA-N	350.411	1.360	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)C[C@@]1(C)[C@H](O)C[C@@H](O)C(=C)[C@H]21	238741281	PPSCQOPUAPVDMR-HUZYGNTKSA-N	362.422	1.670	30	1	FDEF	
Cn1c(=O)n(O)c(=O)c2cc(-c3cn(Cc4ccc(C#N)cc4)nn3)ccc21	1772623391	SIIHSZGNVPGTJM-UHFFFAOYSA-N	374.360	1.116	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(=C\C)CO)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]21	5832309	QYKCTVZWKZFZNA-SIPRDXAKSA-N	362.422	1.672	30	1	FDEF	
C=C1CCC=C(C)[C@]2(O)[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@@H]1[C@H]2OC(=O)[C@]1(C)O[C@@H]1C	13685024	SBZMGZYHKNGAQP-AFXNQAGISA-N	362.422	1.911	30	1	FDEF	
C=C1C(=O)C(C(C)C)=C2C[C@H](O)[C@H](C)[C@@H]3CC[C@](O)(COC)C3=C[C@]12O	18099965	WRNBXNJPKBYCIY-DQRKNUSJSA-N	362.466	1.924	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(C)[C@H](O)CCC(=C)[C@@H]21	2356529668	OUOLTOTTXYKBAH-PVZJGROWSA-N	362.422	1.672	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)[C@H](C)CCC[C@@](C)(O)[C@@H]2OC(=O)C(C)C	2356608692	FVCOWQVZIVEGLE-BYZBFRMOSA-N	368.426	1.153	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CC[C@@H](O)C(=C)C[C@H](OC(C)=O)[C@H]12	2356679378	ROXZZMKLPPTMBG-XDNAFOTISA-N	364.394	1.606	30	1	FDEF	
C=C1CCC2=C(CO)C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O	137814738	LCRDWOLDJDBCIK-ASXKKBSPSA-N	364.394	1.751	30	1	FDEF	biogenic
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2/C(=N\OC)CC[C@]3(O)[C@H]1C5	139235971	HFDZDYNBYLFBHD-YZBXSZPGSA-N	356.422	1.735	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1C[C@H]3O	95914594	BRNLPJIEDLXFLS-GAAXTHKFSA-N	350.455	1.038	30	1	FDEF	biogenic,in-vitro
CN(C)C(=O)c1ccc2c(c1)[C@](CC#N)(C(C)(C)S(C)(=O)=O)NCC2	962934072	JGXRHBDGPLSVAT-GOSISDBHSA-N	363.483	1.466	30	1	FDEF	
COC1=CC(=O)C[C@@H](C)[C@]12OC1=C(C(=O)C=C(OC)[C@@]1(F)Cl)C2=O	1772584816	USFZVJASQVGAMR-NOXGBBFYSA-N	356.733	1.735	30	1	FDEF	
CNOC(=O)c1ccc(C)c(CCCn2cnc3c2NC=NC[C@@H]3O)c1	34633648	VLOVJJNVLZDKLQ-HNNXBMFYSA-N	357.414	1.603	30	1	FDEF	
O=C1CC[C@H](C(=O)N[C@H](CCCCCS)C(=O)Nc2ccccc2)N1	219540543	YYSCXBPFYMVUDP-HUUCEWRRSA-N	363.483	1.879	30	1	FDEF	
CC(=O)O[C@@H]1[C@H](Oc2ccc(=O)[nH]n2)c2cc(C#N)ccc2OC1(C)C	34354249	RSXBUTDNQWTYJU-IAGOWNOFSA-N	355.350	1.864	30	1	FDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C[C@@H](O)/C(=C/CO)C(=O)O	254145389	MEXBYSAGIOJJTO-HVTVGURQSA-N	368.470	1.483	30	1	FDEF	
C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@@H]2[C@@]1(C)O	86011953	VECYAIQTJJYURG-AESCQUSDSA-N	366.454	1.913	30	1	FDEF	biogenic
CCCCCCCC(=O)O[C@H]1[C@@H]2Oc3nc(=N)ccn3[C@@H]2O[C@@H]1CO	169327442	SDEPSEHXARVENF-BQDHKBFISA-N	351.403	1.286	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(CO)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356551449	GBJGUFYHBCULGL-ZJPYXAASSA-N	362.422	1.982	30	1	FDEF	
COc1cccc(Oc2ccc(/C(=N/O)NCCN3CCOCC3)cn2)c1	72184943	RMYWQMHLFJNJRB-UHFFFAOYSA-N	372.425	1.940	30	1	FDEF	
C[C@@H]1CO[C@@H]2C3=C(C(=O)C=CC3=O)[C@@H]3OC(=O)[C@@H]4C[C@@H]5CC[C@@H]1[C@@H]5[C@H]2[C@H]43	256457366	SBDBJWBHRZQCQD-QVSBHWJZSA-N	354.402	1.860	30	1	FDEF	
N[C@@H](CN1C=CC(=O)[C@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1)C(=O)O	587517225	JLQMZYYSUOELTG-YWZLYKJASA-N	370.405	1.080	30	1	FDEF	
COC(=O)C(=NNc1ccccc1OC)c1ccc2c(O)nc(O)nc2n1	587555266	PDSHQSNKHMYGGK-UHFFFAOYSA-N	369.337	1.434	30	1	FDEF	
CCOc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2	13470436	PHBYLJJSRMJTRE-UHFFFAOYSA-N	360.395	1.501	30	1	FDEF	
NC(N)=Nc1nc(-c2cccc(CNC(=O)C3CCC(=O)CC3)n2)cs1	13600805	AMWSHLSEZQLOTJ-UHFFFAOYSA-N	372.454	1.486	30	1	FDEF	
C=C1CC[C@@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/C(=O)OC[C@@H]1O	13783702	BOJKULTULYSRAS-CXIJVXKPSA-N	350.455	1.963	30	1	FDEF	
NS(=O)(=O)c1ccc(/N=C/[C@@H]2C(=O)Nc3ccc(C(=O)O)cc32)cc1	169685133	INARUEPBQUQQMJ-VFJJTOLMSA-N	359.363	1.470	30	1	FDEF	
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@@H]2C(=CC(=O)[S@]2=O)C1	1857582948	YYKSADHBENQNEG-CYULLINESA-N	353.827	1.844	30	1	FDEF	
COC(=O)[C@H]1C[C@@]23C(=O)C=C(C)[C@@]1(O)[C@]2(C)Oc1cccc(O)c1C3=O	2356875927	ZUAWISWAXQRIBE-VOWQORTOSA-N	358.346	1.165	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@](C)(O)C=C[C@@H](O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12	238749443	CUXWBBKXGFYYOG-CWKRJGQWSA-N	350.411	1.360	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H](OC(=O)C(C)C)/C(C)=C/CC[C@]3(C)O[C@H]3[C@@H](O)[C@H]12	238746826	FKAXTWSRTCKBKT-VPPQWMCISA-N	350.411	1.911	30	1	FDEF	
CC(=O)NC[C@H]1CN(c2ccc(N3C=CC(=O)CC3)c(F)c2F)C(=O)O1	146610185	RWBJLSOJURMSLP-LBPRGKRZSA-N	365.336	1.719	30	1	FDEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)C2=CC(=O)[C@](C)(O2)[C@@H]1O	15159015	JZTMCIZAHSKJKM-WPNXWMLDSA-N	360.362	1.135	30	1	FDEF	
C/C=C(\C)C(=O)O[C@@H]1[C@H]2[C@H](OC(=O)[C@@H]2C)[C@@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]21C	169290731	NOASRRBRAULRFQ-UFIMHEOGSA-N	362.422	1.814	30	1	FDEF	
COC(=O)C1=CO[C@H](C)[C@@H](C=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1	85996868	HBYWSTUEWLEPMS-UHOFOFEASA-N	362.378	1.775	30	1	FDEF	biogenic
COC(=O)CC[C@H](NC(=S)N/N=C(\C)c1cccs1)C(=O)OC	5811879	WWHDSKBBUBZSKB-JSJZUPIVSA-N	357.457	1.431	30	1	FDEF	
C[C@@](O)(C(=O)N1CCN(/C(=N/C#N)Oc2ccccc2)CC1)C(F)(F)F	13804048	HUNACMQVVHOXOO-XWCAUFEOSA-N	370.331	1.360	30	1	FDEF	
C=C1[C@@H]2CC[C@]3(O)C[C@@]2(C[C@@H](O)[C@@]2(O)[C@@H]1C[C@H](O)C2(C)C)C[C@@]3(C)O	1857599510	NUDDQEWHXWTVLM-AOQFCQGXSA-N	352.471	1.118	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(CO)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356729230	OORQSVWOFUCVCU-QBPKDAKJSA-N	352.427	1.753	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CC[C@H](OC(C)=O)[C@@]21COC(C)=O	238755588	LBJJWDIRTIPLHE-UKEKVWLUSA-N	366.410	1.520	30	1	FDEF	biogenic
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\CO)[C@@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@H]12	238759010	GWQOKSGICREUKH-VLLQHFFJSA-N	362.422	1.982	30	1	FDEF	
CCCc1c(O)ccc2c1O[C@]1(C=C3C(=CC1=O)[C@@H](O)CN3C)CC2=O	587479954	VSTBNDDGMPJMFQ-FXAWDEMLSA-N	355.390	1.748	30	1	FDEF	
N#Cc1nc2nc(-c3cc([N+](=O)[O-])n(CC(F)(F)F)n3)[nH]c2nc1C#N	587093153	WRGXCLFBCYKYDK-UHFFFAOYSA-N	363.219	1.430	30	1	FDEF	
CC(=O)NC1=C(Br)C(=O)c2cccc(NC(C)=O)c2C1=O	984399	ZKAZDOZRXFPOIS-UHFFFAOYSA-N	351.156	1.767	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1C[C@@H](OC(=O)C=C(C)CO)C(=C)[C@H]12	2356604151	VKUGPCLLDRDZLP-YWBBLYAYSA-N	360.406	1.448	30	1	FDEF	
C=C1C[C@H](OC(=O)C=C(C)CO)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](O)C[C@H]12	2356750957	DTHPKFOZPQHUHF-CRYRVXFVSA-N	362.422	1.528	30	1	FDEF	
COC(=O)C1=C(c2cccc(C#N)c2)C[C@@H]2CC[C@H]1N2C(=O)NCCO	36388583	RHBWIMVDJZATPC-GOEBONIOSA-N	355.394	1.423	30	3	FDEF	
CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(F)cc2)cc1	225150390	DAHDFVIAWWQOLF-HNNXBMFYSA-N	359.357	1.185	30	1	FDEF	
CC(=O)O[C@H](C#N)CC(C)(C)/[N+]([O-])=[N+](\[O-])C(C)(C)C[C@@H](C#N)OC(C)=O	5840556	SPALPLVMFXBGCP-JSDXIQQBSA-N	368.390	1.707	30	1	FDEF	
CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCN(C)CC3)[C@@H]2C[C@@H]1O	1857538146	AJVKCEKWRIWUFN-DWGVPJFMSA-N	364.486	1.040	30	1	FDEF	
C=C1[C@H]2C[C@@]3(C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]3[C@@H]3O[C@@H]32)[C@@H]1O	103239255	ZDFHFNJMFWEISA-IDCOXZCYSA-N	362.422	1.004	30	1	FDEF	
CC(C)(O)[C@@]1(O)C=C2C(=O)C[C@@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2C[C@@H]1O	2356426952	LHWHLFUHAJFVBX-IWBFCBSUSA-N	366.454	1.666	30	1	FDEF	
Oc1ccc2c3c1[C@H](O)[C@@H]1O[C@H]1[C@@H]3c1ccc(O)c3c1[C@@H]2[C@H]1O[C@H]1[C@H]3O	2356496564	XSDHEAABYNNUIQ-MBFZMHESSA-N	352.342	1.304	30	1	FDEF	
C=C1[C@H](O)[C@@]23CC[C@@H]1C=C2[C@H](C(=O)OC)[C@@H]1[C@@]2(C)C(=O)O[C@]13CC[C@H]2O	2356783712	MALNZFMESUARAT-RJFNIXJVSA-N	360.406	1.116	30	1	FDEF	
N#C[C@@H]1[C@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@@H](CO)N1C(=O)C1CC1	95898123	PBPFKUQGSPUXQC-AQNXPRMDSA-N	364.445	1.932	30	1	FDEF	
CCOC(=O)[C@@H](C#N)[C@@]1(C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1	587387077	ODBUJYBGIYOPIH-KZULUSFZSA-N	360.366	1.547	30	1	FDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@H](O)[C@@H]3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@]2(O)C(=O)C1	2356402939	VMXWBYJIKIBRRH-XAQZOGFVSA-N	362.422	1.052	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)[C@H](C)CC)[C@]3(C)[C@H](O)[C@H]12	2356609422	ZYRGDDGUVWVJPL-HOCONTLGSA-N	366.454	1.830	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@]1(C)[C@H](OC(C)=O)C[C@@H](OC(C)=O)C(=C)[C@@H]21	2356622323	CYCAFAAOXPUZMW-ZCNKZVCWSA-N	364.394	1.295	30	1	FDEF	
Cc1cc(C#N)cnc1C(=O)Nc1cccc([C@]2(CF)COCC(N)=N2)n1	143209482	DQUIQKUFQPXKNE-SFHVURJKSA-N	368.372	1.461	30	1	FDEF	
C=C1[C@H]2C[C@]3([C@H](C[C@@H]2O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@H]54)[C@@H]1O	255197518	AZAZKLKDEOMJBJ-QDKHWHNOSA-N	359.510	1.792	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@]12O	101679042	FZIMMWCUIWUUCH-SLOHZQHVSA-N	350.411	1.814	30	1	FDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@H](NC(=O)C2CC2)[C@@H]1c1ccccc1	2356400910	NKVZNTWXZWPMKI-QKLQHJQFSA-N	357.454	1.975	30	1	FDEF	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@@H]1O[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@]12CO2	2356509480	QPNKJBIQOAHKKH-ZUQJMZMUSA-N	364.394	1.333	30	1	FDEF	
CC(C)[C@@H]1[C@H](O)C(=O)[C@@H]2C(=O)C3=C(C(=O)O)[C@H](O)CC[C@]3(C)CC[C@@]21C	2356721566	IYTKKCNBDYMWIQ-TTWPRCJVSA-N	364.438	1.730	30	1	FDEF	
Oc1ccc2c3c1O[C@H]1[C@]4(CC[C@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)CO4	72121344	IOCPLHBVEWTIOU-TWUVWWFLSA-N	355.434	1.725	30	1	FDEF	
CC(C)=C1C[C@H]2[C@](C)(O)[C@H](OC(=O)[C@@](C)(O)[C@H](C)O)CC[C@]2(C)CC1=O	238748436	XZJZTSNVPYIDKK-VBQHFKMZSA-N	368.470	1.897	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@@H]1O	1772610708	SDFKKMBWIQKUOQ-BMTLLIFSSA-N	362.422	1.980	30	1	FDEF	
CC[C@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NCC=O	13781661	LHIDWAHKSIFHFJ-GUYCJALGSA-N	362.451	1.848	30	1	FDEF	
COc1cc(OC)cc([C@@H](SCC(=O)N(C)O)P(=O)(O)O)c1	1857620608	RVEBSJDQWSFUER-GFCCVEGCSA-N	351.317	1.461	30	1	FDEF	
C=CC(C)(C)[C@]12C=C(OC)C(=O)N3[C@H](C)C(=O)N[C@]31N(O)c1ccccc12	2356335391	YXPGFDAICHAMPT-BYYRLHKVSA-N	369.421	1.890	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C=C(CO)CO)[C@H]12	2356338261	RMMGFKYHPDHKHL-SCTDSRPQSA-N	362.422	1.984	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@H]3[C@@](C)(O)C[C@@H](OC(=O)C(=CC)CO)[C@H]12	2356435878	QYKCTVZWKZFZNA-WVMITNOHSA-N	362.422	1.672	30	1	FDEF	
C[C@H](O)CC[C@@H]1O[C@]2(C[C@@H]1O)C[C@@H]1C(=C3CC[C@H](C)O3)C(=O)C[C@@H]1O2	2356481235	JACPLNLRQCNGQJ-HDRNIUCPSA-N	352.427	1.824	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CC[C@H](OC(=O)C(C)C)C3=C[C@@H](OC3=O)[C@@H]12	238778279	BBTQYLOACBAYAE-ZIRHEVKLSA-N	364.394	1.296	30	1	FDEF	
C[C@@](O)(C=O)[C@H](O)COc1ccc(CCNC(=O)c2ccccc2)cc1	685935984	SWCGHBCMQFDCAH-UYAOXDASSA-N	357.406	1.349	30	1	FDEF	biogenic,in-vitro
O=C1Nc2ccccc2/C1=N/N=c1\scc(O)n1Cc1ccncc1	169724688	LLXLJDRHLDWFHC-FXBPSFAMSA-N	351.391	1.956	30	1	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)C=C[C@@]3(C[C@@H]2N)[C@H]1C5	100687048	YPXVMASDIRVZNT-WBGZIURDSA-N	366.461	1.880	30	1	FDEF	
O=C(NO)c1ccc2c(c1)C[C@H](NS(=O)(=O)c1cccc(F)c1)CN2	113843735	SNIDNJQAWBKEMZ-ZDUSSCGKSA-N	365.386	1.260	30	1	FDEF	
COc1ncc(C#N)cc1-c1n[nH]cc1NC(=O)c1cnn2cccnc12	114887056	SEQQCOJLCFZLND-UHFFFAOYSA-N	360.337	1.647	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@]1(O)C[C@@H]3O[C@@]3(C)[C@H]21	2356516057	KIIPATPYZGTRNR-HOHTUIBKSA-N	360.406	1.831	30	1	FDEF	
N#Cc1ccc2c(c1)c(/C=N/NC(=N)N)cn2S(=O)(=O)c1ccccc1	64235666	ANOMBGOYHRVQNX-UFFVCSGVSA-N	366.406	1.567	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C=C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(=CC)CO)[C@H]12	2356706973	CZSTYEIDMJXCBS-YNIGFRRXSA-N	360.406	1.998	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)[C@@H](O)[C@H](OC(C)=O)[C@@]3(C)C[C@H]12	238756142	IHXCPSFDIYQBBD-KKMGJOHJSA-N	366.410	1.375	30	1	FDEF	
N#CC(C#N)C1=NCCN1CCNCc1ccc(CN2CC=CCC2)o1	169727026	RNENWZZSEDYWIJ-UHFFFAOYSA-N	352.442	1.509	30	1	FDEF	
CO/C(N)=N/S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	36107569	LSVZJYVOXMSRQO-UHFFFAOYSA-N	356.166	1.703	30	1	FDEF	
COC1=C[C@@H]2[C@@H]3C(=O)c4c(O)cc(OC)c(O)c4[C@]2(CCN3C)CC1=O	198701123	MUBFHGMAWFRQOZ-JCICBKHFSA-N	359.378	1.364	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)C/C=C(\C)[C@@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@H]12	238733062	BXFQVBKJGJTIAT-OFZJWLLASA-N	362.422	1.980	30	1	FDEF	
CC(C)(C)OC(=O)Nc1snnc1-c1nc2nc(C#N)c(C#N)[nH]c-2n1	587038500	JUZAIEGVONPSKJ-UHFFFAOYSA-N	369.370	1.913	30	1	FDEF	
COc1ccc(C[C@H]2SC(NNC=C3C=CC(=O)C=C3)=NC2=O)cc1	13125752	QBJNHOWABRUMRN-MRXNPFEDSA-N	355.419	1.909	30	3	FDEF	
CC(C)C[C@H](S)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O	3805458	LWRWHXRRIHLFGY-ZFWWWQNUSA-N	364.467	1.880	30	1	FDEF	
CNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C	3873573	FQRZOEBSTPAQBJ-CVEARBPZSA-N	363.458	1.408	30	1	FDEF	
CC(=O)OC[C@]12CCC=C(C)C(=O)C[C@]3(C[C@H]1O2)O[C@]3(C)COC(C)=O	2356488151	AMWPKNFYPSSNCJ-NCXUSEDFSA-N	366.410	1.867	30	1	FDEF	
CC1(C)C=Cc2cc3c(cc2O1)O[C@H]1[C@]2(O)C=CC(=O)C=C2OC[C@]31O	6257490	PDSPTIAGLVOKKO-IHPCNDPISA-N	354.358	1.604	30	1	FDEF	
C=C1CCC2=C(CO)C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C[C@H]1OC(C)=O	2356754530	LCRDWOLDJDBCIK-FGTMMUONSA-N	364.394	1.751	30	1	FDEF	
COC1=C(OC)[C@@]23CCc4cc5c(cc4[C@]2(CC1=O)CC(=O)N3C)OCO5	13434497	OSLGNVYVYHUNJQ-PMACEKPBSA-N	371.389	1.677	30	1	FDEF	biogenic
COc1cc(/C=C2\C(=O)[C@H]3C[C@@]45CCO[C@@H]2[C@@]4(COC5=O)O3)ccc1O	95914480	CQSNWXGNQFOKPO-VCJKTGQASA-N	358.346	1.227	30	1	FDEF	biogenic,in-vitro
C=C(C)C(=O)O[C@H]1/C=C2/CC[C@H]3O[C@]3(C[C@@H]3OC(=O)C(=C)[C@@H]13)[C@@H](O)OC2	238736812	JESBWCSVEJQENS-MEQJQUKRSA-N	362.378	1.169	30	1	FDEF	
C=C1C[C@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)CC[C@@H]1O	238740393	CFVDWETUWOVTAN-NNMHGMENSA-N	364.394	1.751	30	1	FDEF	
CCOC(=O)[C@H](C#N)[C@]1(C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1	587387214	ODBUJYBGIYOPIH-SGTLLEGYSA-N	360.366	1.547	30	1	FDEF	
O=C1O/C(=C/c2ccc(O)c(O)c2)C(=O)C(c2ccc(O)c(O)c2)=C1O	15263896	TXXYFFLNPXAMTR-MKMNVTDBSA-N	356.286	1.945	30	1	FDEF	endogenous,in-man
CCCCn1c(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O	17014554	GUKCVYVCBRJGAQ-GQCTYLIASA-N	358.350	1.667	30	1	FDEF	
C=CCn1c2nc(-c3cc(OC)nn3C)nc-2c2n(c1=O)C[C@@H](CC)N2	169724896	ANARBNFHRFJIQR-SNVBAGLBSA-N	355.402	1.344	30	1	FDEF	
C=C1C(=O)O[C@@H]2C(=O)[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@@H]12	2356422932	YPIMMVOHCVOXKT-NLYMGCQUSA-N	358.390	1.942	30	1	FDEF	
CCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O	26184454	MAPYTFXBSNSYKM-ULQDDVLXSA-N	369.506	1.552	30	1	FDEF	
C=C[C@]1(C)CC(=O)[C@@H]2[C@](C)(O1)[C@H](O)[C@H](O)[C@@H]1C(C)(C)CC[C@@H](O)[C@]21C	2356431581	WDJJFDJQYGLZPA-YQMODDGXSA-N	352.471	1.834	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C)C[C@H](OC(=O)[C@@H](C)CO)[C@@H]12	36378779	VOOFFTMORIBISQ-GLZWONBKSA-N	350.411	1.673	30	1	FDEF	
CC(=O)OCC1=C[C@H](OCc2ccc3ccccc3c2)[C@H](O)[C@@H](O)C1=O	95561365	NXSRSLUIOQQRQC-IHPCNDPISA-N	356.374	1.519	30	1	FDEF	
CN1C(=O)N(C)[C@@H]2[C@H]1NC(=S)N2/N=C/C=C/c1ccccc1[N+](=O)[O-]	1857646509	SBKMDQUCVBDIFB-GBYHSUJGSA-N	360.399	1.433	30	1	FDEF	
COc1ccc(Nc2c(N[C@@H](C)CCCCC(=O)NO)c(=O)c2=O)cc1	1857768542	JRJNEDFNXCFUOB-NSHDSACASA-N	361.398	1.901	30	1	FDEF	
N#Cc1ccc(N2C[C@H]3OCC(=O)N(Cc4ccc(F)cc4)[C@@H]3C2)nc1	2356315591	NBSIVVAIWFKVBI-IAGOWNOFSA-N	352.369	1.709	30	1	FDEF	
C=C1C[C@H](OC(=O)C(=C)C)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]2O[C@@](O)(C1)C[C@@]2(C)O	2356398760	BKCMNLSBOLXQSO-CEOCMZBWSA-N	366.410	1.231	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356624519	YAXKSMGYDCTPBJ-OBVSXPTNSA-N	362.422	1.980	30	1	FDEF	
CO/N=C(/C(=O)OC)c1ccccc1CO/N=C/c1c(C)nn(C)c1OC	34600692	VVAZHRDETPVRGV-OOBLIZMLSA-N	374.397	1.811	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](C[C@H]4O[C@@]34C)[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238756292	WRQBJIKCDFWQPS-ILAKLQRJSA-N	362.422	1.911	30	1	FDEF	biogenic
C=C(C)[C@@H]1CC=C(CN(OC)[C@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]2O)CC1	299833377	RVGIOHPSROHANK-IKIFYQGPSA-N	368.434	1.270	30	1	FDEF	
C=C1C(=O)O[C@H]2CC(CO)=CCCC(COC(=O)C(C)(C)O)=CC[C@@H]12	2356498148	KJTMBRWYNYBORC-HOTGVXAUSA-N	350.411	1.817	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)[C@H](O)C=C(C)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356519379	YVIZWFNTHTXVCE-ILOCAZANSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)C[C@H](OC(=O)C(C)C)[C@H]12	254045349	IAKJNLGPQQXWAV-BBWFWOEESA-N	350.411	1.673	30	3	FDEF	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@@]2(C=O)[C@H]1CC[C@H]2C(=O)CO	261499415	YWTDWORQGPLRLL-URDJNZPVSA-N	364.482	1.717	30	1	FDEF	endogenous,in-man
N#Cc1ccc(-c2cnc3nnn(Cc4n[nH]c5ncccc45)c3n2)cn1	299825446	YGJRLRBTLKGBSH-UHFFFAOYSA-N	354.337	1.475	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C/CC/C(C)=C\CC[C@](O)(CO)[C@@H](O)C[C@H]12	169292882	OZILXJUBBKPMRE-DAPKLPILSA-N	366.454	1.386	30	1	FDEF	
COc1cc(C(=O)O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1	1857640476	VXRZHMJEINIHPD-FQEVSTJZSA-N	366.373	1.400	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)C[C@H](O)[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@@H]12	2356406362	UJJPGAYXMNTUGQ-XZLOLGPPSA-N	366.410	1.073	30	1	FDEF	
CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(C)=O)C[C@@H]2[C@@H](C=C1C)OC(=O)[C@H]2C	2356579929	IKMSENMNMRIMLF-YLQFDOOUSA-N	366.410	1.925	30	1	FDEF	
C=C1[C@H](O)[C@@]23[C@@H](O)C[C@H]4[C@@](C)(CO)CCC[C@@]4(C)[C@H]2C(=O)C[C@H]1[C@@H]3O	2356729242	PMYOFNQCRLZIEX-ODAFYLGGSA-N	350.455	1.039	30	1	FDEF	
CCOC(=O)C(=O)Nc1cc(C#N)c(Cl)c(NC(=O)C(=O)OCC)c1	39333566	KJFZUHYIYGXMGY-UHFFFAOYSA-N	367.745	1.215	30	1	FDEF	
CC(=O)O[C@H]1C[C@H]2C[C@@H](OS(=O)(=O)c3cccc(C)c3)C[C@H]1N2C	101027751	OGXAKIFZEFQCDI-SRABZTEZSA-N	353.440	1.867	30	1	FDEF	
C[C@H]1CCN2C(=O)C(C(=O)O)=CNC2=C1/C=N/c1ccccc1C(=O)O	100770834	WDCGWRPXIVJGPY-WHGJXMNKSA-N	355.350	1.739	30	1	FDEF	
CN1CCN(/N=C\c2ccc(CNC(=O)c3ccc([N+](=O)[O-])o3)cc2)CC1	28530727	QGFXCYPVCVWHPJ-MOSHPQCFSA-N	371.397	1.699	30	1	FDEF	
C#CCN(C)C(=O)C[C@@H]1CCNC[C@@H]1Cc1cc(-c2ccccn2)on1	8623793	IOIQUUSLYOGCHN-HOTGVXAUSA-N	352.438	1.987	30	1	FDEF	biogenic
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@](O)(C[C@@H]2O)/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21	238754453	PKPVGZROZJWCTE-HLXNRBNWSA-N	364.394	1.151	30	1	FDEF	
COc1cc(C(=O)OCCCCNC(=N)NCCS)cc(OC)c1O	95586399	YBBQMPJGPUFZIQ-UHFFFAOYSA-N	371.459	1.390	30	1	FDEF	
CC(=O)C1=COC[C@H]2[C@@H]3C[C@@]4(C(=O)N(C)c5ccccc54)[C@H](C[C@@H]12)N3C=O	14417383	SANFAUSBJXJGKX-OWSBSVPJSA-N	366.417	1.639	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@H]3[C@H](C[C@@H]12)[C@@](O)(CO)C[C@H]3OC(=O)C(C)=CC	2356403481	KONXFNBBKDOOSQ-WUMBSXJCSA-N	362.422	1.672	30	1	FDEF	
N#Cc1ccc2nc(CNS(=O)(=O)c3ccc4c(c3)OCCO4)[nH]c2c1	586941108	FYNKWOSQPIQIFZ-UHFFFAOYSA-N	370.390	1.684	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]34O[C@@H]3CCC(=C[C@H](OC(=O)C(C)C)[C@H]12)CO[C@H]4O	2356421528	NDRQBQKTNMQKBC-FPGLTXJFSA-N	364.394	1.249	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(C)=O)[C@H]12	2356444367	SUWJOVRSVSYSQN-FTGINLBMSA-N	364.394	1.845	30	1	FDEF	
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)F	26380003	KQMMVXQYHJCVCO-SSDOTTSWSA-N	371.293	1.140	30	1	FDEF	
C=CCN1CCC[C@@H]1CNC(=O)c1cc2nn[nH]c2cc1O[C@H](C)C(C)=O	29323621	BAXUVFHDSHJTER-ZIAGYGMSSA-N	371.441	1.694	30	1	FDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	104383315	TVHWJBUVLOSPPI-OIKODGHQSA-N	362.422	1.499	30	1	FDEF	in-man
C=C1[C@H](O)C[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1CCC1=CCOC1=O	2356623701	KNCLIXUHDVRNQB-VOSWSFSHSA-N	350.455	1.963	30	1	FDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccc(C#CC3CCCC3)cc2)[C@H]1CO	95896025	DHQVUVXQKYPOOQ-SJBKTWHCSA-N	365.477	1.969	30	1	FDEF	
O=C(Cc1ccc(F)c(Cl)c1)Nc1cnc(C(=O)NO)c(O)c1CO	653803317	TZBGXYAFPKLYRN-UHFFFAOYSA-N	369.736	1.372	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1CC(C(=O)O)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21	2356417205	TZTNBBJNIUDTRA-SGRJJORKSA-N	374.389	1.972	30	1	FDEF	
O=C1CCC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)NC2CCCC2)N1	299838432	QOXLRWMTGBTFSF-GJZGRUSLSA-N	369.531	1.689	30	1	FDEF	
C=C[C@H](c1ccccc1)[C@@]1(OC(C)=O)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1	17259979	RKSAATWCHUBICD-DOHHPOSVSA-N	374.389	1.904	30	1	FDEF	
Cc1ccc(NC[C@@]2(/N=C\c3ccccc3)O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	169355181	ZNMOICNZBWEVDS-BZYPHEJCSA-N	356.422	1.335	30	1	FDEF	
C[C@H]1CC/C(=N/Nc2ccc3c(c2)OCO3)c2ncc(C(=O)O)c(=O)n21	100761377	RYPXHPXCTLROJV-ZLAABENQSA-N	356.338	1.841	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)[C@]1(C)[C@H](O)CCC(=C)[C@@H]21	2356499555	GNTXYCFFUGFYMK-KVVMCLRTSA-N	362.422	1.670	30	1	FDEF	
C=CC(C)(C)[C@]12C=C(O)C(=O)N3[C@@H](C)C(=O)N[C@]31N(O)c1ccccc12	2356799520	UNSBPRMVTRXQEW-SYURPWHHSA-N	355.394	1.802	30	1	FDEF	
C=CCn1c(=O)c(NCc2ccc(C(=O)OC)cc2)c2n(c1=O)[C@H](C)CN2	82211503	ORARFCRIPKOEPN-GFCCVEGCSA-N	370.409	1.581	30	1	FDEF	
CCOC(=O)[C@@H](C#N)[C@]1(C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587430271	ZZPSWWXNZOBAQG-VLXJIEOASA-N	373.361	1.447	30	1	FDEF	
O=C(CN(Cc1ccc(C(=O)O)cc1)Cc1ccc(C(=O)O)cc1)NO	1857753338	BNXNGMHNCWMXCN-UHFFFAOYSA-N	358.350	1.591	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H]3C[C@H]3C(=C)C[C@H](OC(=O)C3=C[C@H](O)OC3)[C@H]12	2356287558	LLSFCQJEAXYIHK-UCIFAOBLSA-N	358.390	1.813	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C(=O)O)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100778393	HILUWRPVFKJTAD-AVGZFMBRSA-N	362.378	1.345	30	1	FDEF	endogenous,in-man
C=C1C[C@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)CCC1=O	2356564565	TXDXTWAWXLMXOQ-SJORKVTESA-N	362.378	1.959	30	1	FDEF	
O=C(O)CNC(=O)c1ccc(NC(=S)N/N=C/c2ccc(F)cc2)cc1	96921914	KNSLKGMYEBQBLC-AWQFTUOYSA-N	374.397	1.961	30	1	FDEF	
N#Cc1c(O)nc(SC[C@H](O)CN2CCOCC2)nc1-c1ccccc1	96910370	YZOGATKUETVUGO-CQSZACIVSA-N	372.450	1.506	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@H](O)C[C@@H](O)C(=C)C[C@@H](OC(=O)/C(C)=C\C)[C@H]12	14808653	SDFKKMBWIQKUOQ-ULDPGXRKSA-N	362.422	1.980	30	1	FDEF	endogenous,in-man
CC(C)C1=CC(=O)[C@@]2(C)C[C@]3(O)O[C@]4(C(=O)[C@@]13C)[C@@H](O)[C@@H](C)CC[C@@]24O	14927016	GUZTTZMSRBAQKX-OFZPYXBGSA-N	364.438	1.116	30	1	FDEF	endogenous,in-man
Cc1ccc2c(c1)[C@]1(C)C=C(NC(=O)CN3CCOCC3)C(=O)C[C@@H]1O2	169316329	IZUHNPPTTZDJIC-ICSRJNTNSA-N	356.422	1.319	30	1	FDEF	
COc1ccc(Cl)cc1/N=C(\O)[C@H](CCS(C)(=O)=O)NC(C)=O	4917253	MFRBYXPUOFWGNV-NSHDSACASA-N	362.835	1.876	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H]3C[C@H]3C(=C)C[C@H](OC(=O)C(=CCO)CO)[C@H]12	2356526987	RDTCGLIOAVLUHK-MDMSPXHWSA-N	360.406	1.449	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21	2356574777	MPSLOJNTSSQWHP-KPYMUPAYSA-N	360.406	1.880	30	1	FDEF	
CC[C@H](C)[C@H](O)[C@](C)(O)C=CC1=CC2=CC(=O)[C@@](C)(O)[C@@H](O)C2=CO1	2356617483	GDCDTBPQODJWHC-DMNUTPKQSA-N	350.411	1.120	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(C)[C@@H](O)CC=C(C)[C@H]21	2356617681	MSFRPQRZSHPFPM-KOVNWGBHSA-N	362.422	1.672	30	1	FDEF	
COc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](C(=O)NO)C(C)C)cc1	49048822	KLOYCYLPVRADHA-OAHLLOKOSA-N	358.460	1.872	30	1	FDEF	
C[S@](=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O	238744617	KUTZNTDCEJWIGA-XIJQHFHMSA-N	363.233	1.022	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1[C@H](O)C[C@]13COC(=O)C1=CC[C@@H]1O[C@@]123	2356395342	PMDQRXBZBUJIPW-WUTVMGOGSA-N	372.373	1.666	30	1	FDEF	
CC=C1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@@H]3[C@@](O)(C=O)[C@H]1C[C@@H]24	2356409762	RYVKHIPFBXTHIQ-JOZSIVFUSA-N	352.434	1.644	30	1	FDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]12[C@H](O)O[C@H](O)[C@@H]1C(C)(C)CC[C@H]2OC3=O	2356557799	CDHUCTWJQVFJAT-VCRUFLKGSA-N	362.422	1.543	30	1	FDEF	
C=C[C@@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO	35456811	JYICRHGWYSPJKG-ZPONMWDCSA-N	350.411	1.385	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CO)[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238770068	GWQOKSGICREUKH-HBKNUWKISA-N	362.422	1.982	30	1	FDEF	biogenic
O=C1C=CC(=C2C=C(C(=O)N3CCN(c4ccc(F)cc4)CC3)NO2)C=C1	15952186	YEFRPFJGLJOWAJ-UHFFFAOYSA-N	367.380	1.842	30	3	FDEF	
CC(=O)O[C@@H]1C[C@]23O[C@H]2C2=C(C(=O)CC(C)(C)O2)[C@@H](O)[C@@H]3OC1(C)C	169351067	QTHPDXJRVSEFDY-FYEODOKUSA-N	352.383	1.020	30	1	FDEF	
C[C@]1(c2ccc(C#N)cn2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O	1857598287	MGYRVVCRIUZFNX-GOSISDBHSA-N	370.315	1.881	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@H]2C=C(C)C2=CC(=O)[C@@](C)(O2)[C@@H]1O	2356581764	JZTMCIZAHSKJKM-VUZNWCFFSA-N	360.362	1.135	30	1	FDEF	
O=C(N[C@H](C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccc(F)cc1	299820017	DZQODXUHSICRDF-INIZCTEOSA-N	354.341	1.988	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)C(=C)[C@@H](O)[C@H]2OC(=O)C(=C)[C@H]12	13585386	QOLGSSCWXRXSJG-FTLZPGDLSA-N	360.362	1.135	30	1	FDEF	biogenic,in-vivo
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@](C)(O)[C@@H]1CC(=O)[C@@](C)(O)[C@@H]21	2356545061	CKBHRSCVTFEJNI-IIWLFENBSA-N	352.427	1.236	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(CO)C[C@@H](OC(=O)C(C)C)[C@H]12	2356729232	OORQSVWOFUCVCU-VQHPVUNQSA-N	352.427	1.753	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)C[C@@H](OC(=O)C(C)C)[C@H]12	299844779	IAKJNLGPQQXWAV-KNQIMWGOSA-N	350.411	1.673	30	1	FDEF	
Cc1ccc(NC[C@]2(N=Cc3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	1857623020	ZNMOICNZBWEVDS-ZRNYENFQSA-N	356.422	1.335	30	1	FDEF	
COC(=O)CCCCCCCCCCOC1=C(O)O[C@@H]([C@@H](O)CO)C1=O	100973436	XVTWDTPNEJGGGT-BBRMVZONSA-N	374.430	1.735	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H]1O[C@@H]3C=C(C)[C@H]2[C@H]3[C@@]12CO2	2356406390	VACITEYYFZYHNT-CLOHOCFNSA-N	358.390	1.705	30	1	FDEF	
C[C@@]1(CO)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)c2cc(CO)ccc21	14612340	FVVBNLLQSDWPMI-FQEVSTJZSA-N	368.341	1.618	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H](OC(=O)/C(C)=C/C)[C@]3(C)C[C@H](O)[C@@H]12	238748471	IYEXRBSLHNANIW-NJVMFJHRSA-N	362.422	1.670	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)O[C@@]13C(=C)C(=O)O[C@@H]3[C@@H]1O[C@]1(C)CCC2=O	238759329	PZUBISRIRJAKON-YTBANELTSA-N	362.378	1.394	30	1	FDEF	
O=C(O)C1=CC(=O)[C@@]2(CO1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587617066	OQVNECLEHQMFDU-DNVCBOLYSA-N	368.297	1.660	30	1	FDEF	
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)OC(C)(C)C)[C@@H](OC)C(=O)NO	103204220	HWSKQZPYESSLRV-HZSPNIEDSA-N	372.462	1.646	30	1	FDEF	
COC(=O)c1cc(-c2ccc(/C=N/N3CC(=O)NC3=O)s2)ccc1O	29044106	IOIAOIHHCRWYJL-REZTVBANSA-N	359.363	1.793	30	1	FDEF	
N#Cc1ccc(O[C@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1	49113993	DCLRBWCBZZADCC-WOJBJXKFSA-N	368.481	1.754	30	1	FDEF	
COc1ccc2c(c1)N(C)C(=O)[C@@]21C[C@H]2N[C@@H]1C[C@@H]1C(C(C)=O)=COC[C@@H]12	238768333	SIRGNISPBNTBGI-WTGKGTDWSA-N	368.433	1.779	30	1	FDEF	
C=C(C)C(=O)O[C@H]1/C=C(/CO)C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@@H]13)O2	28537687	OTGBKMRHZRRKBB-RPKZKWDZSA-N	360.362	1.136	30	1	FDEF	
N#C[C@H]1CC=NN1C(=O)CNC1CCC(NC(=O)c2ccccc2)CC1	28369651	LHXVELCZHKVXNJ-OFLPRAFFSA-N	353.426	1.427	30	1	FDEF	
Cn1c(=O)c(Cl)c(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O	66101955	DRSHNENJAZVBLE-CQSZACIVSA-N	373.844	1.048	30	1	FDEF	
O=C1C=C[C@]2(O[C@@H]3c4c2ccc(O)c4[C@H](O)[C@H]2O[C@H]32)c2cccc(O)c21	2356518247	KLUZLYJDODRQCZ-UTBUEMAESA-N	350.326	1.980	30	1	FDEF	
CC(C)(c1[nH]cnc1/C=C1\NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@H]1CO1	1772587133	RATWVKMLUMJSPH-XNGCTOFHSA-N	366.421	1.284	30	1	FDEF	
C=C1C[C@H]2C(=O)N(Cc3cc(OC)ccc3OC)[C@H](C(=O)OCC)[C@@H]1N2C	13828864	JIJVZOBIGREQOA-JQHSSLGASA-N	374.437	1.607	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@@H](OC(=O)C(=CCO)CO)[C@H]12	2356347726	XUPJVJIAMKIWBR-KZNAEPCWSA-N	362.422	1.984	30	1	FDEF	
C=C1CC[C@@]2(C)[C@H](C)[C@H](O)C=C(C(=O)[C@@H]3O[C@]3(C)CC[C@H]1O)[C@]2(C)O	2356454566	PHIPURFHHJFSRS-CPOIGRTESA-N	350.455	1.898	30	1	FDEF	
O=C1C=C[C@]2(O[C@@H]3c4c2ccc(O)c4[C@H](O)[C@@H]2O[C@@H]23)c2cccc(O)c21	2356518249	KLUZLYJDODRQCZ-YHDCXSKOSA-N	350.326	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	238753799	QSOMGPFBPSJEFH-JURZNGMHSA-N	350.411	1.911	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2C[C@@]3(C[C@H]12)C(COC(=O)/C(C)=C\C)=C[C@H](O)[C@@H](O)[C@@H]3C	238743632	YVDBKTVQNUZVLM-QWKTUWOESA-N	362.422	1.672	30	1	FDEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2CC[C@@]2(C)[C@](O)(C(=O)CO)CC[C@]12O	263591216	NBOPGWCQYLBUPH-KGNSMVPNSA-N	362.466	1.926	30	3	FDEF	
N#Cc1ccc(OCc2cccn3c(=O)cc(N4CCOCC4)nc23)cc1	473132437	SKFKHULZPJLBDI-UHFFFAOYSA-N	362.389	1.982	30	1	FDEF	
C#CCNC(=O)C1=C[C@@H](c2ccc(C#C)cc2)C[C@@H](OCCCCO)O1	12487706	UKJAZFVFJWWNRA-QUCCMNQESA-N	353.418	1.920	30	3	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@@]1(C)C(=O)CCC(=COC(C)=O)[C@H]21	2356541109	GAWZFNSNYXHYKY-CFLZNVQHSA-N	362.378	1.852	30	1	FDEF	
O=C1CC[C@@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1	219540474	YYSCXBPFYMVUDP-GJZGRUSLSA-N	363.483	1.879	30	1	FDEF	
N#Cc1nc2nc(Cc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])[nH]c2nc1C#N	587264282	KXEARHODUUBQCB-UHFFFAOYSA-N	350.254	1.503	30	1	FDEF	
CCCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCN(C)CC2)cc1	13521064	NLPICQLAIKGJBE-UHFFFAOYSA-N	370.471	1.609	30	1	FDEF	
CO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@@H]1N	26377684	SJLILGJYKDTDJA-UEMQISARSA-N	374.372	1.323	30	1	FDEF	
Cn1c(COc2ccc(/C=N/NC3=NCCN3)cc2)[n+](C)c2ccccc21	26829183	ULYKNSQUQBLXIV-YDZHTSKRSA-N	363.445	1.465	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@@]1(C)[C@@H]2C(=C)CC[C@H]1O	2356501587	GSFTYBWBSKQRGH-BDCPWUBGSA-N	362.422	1.672	30	1	FDEF	
COC(=O)C(=CC[C@@H]1[C@@H]2CC[C@H](O)C(C)(C)[C@@H]2[C@H](O)C[C@@]12CO2)[C@H]1CO1	2356725790	UBWLAGCFXARENL-WENPLGDPSA-N	366.454	1.438	30	1	FDEF	
O=C1C(=O)[C@H](NC[C@@H]2CCCN3CCCC[C@@H]23)C1=NCc1ccncc1	2356871176	XYBMHABDARGGKN-XYJFISCASA-N	354.454	1.397	30	1	FDEF	
CCc1nnc(S)n1N/C=C1/C=C(Br)C(=O)C(OC)=C1	15952934	IXMWERCYEBCKAL-SREVYHEPSA-N	357.233	1.948	30	3	FDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC=C(C(=O)O)[C@H](O)CO	2356521546	CBJRVSWMDLZAQD-WDBHGICGSA-N	368.470	1.483	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@@H](OC(=O)C(=CC)CO)C[C@@H]12	2356613891	BECAKOAOMVJCCU-XLAORIBOSA-N	362.422	1.982	30	1	FDEF	
N#Cc1ccc(O[C@@H]2CN[C@@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1	49088320	DCLRBWCBZZADCC-VQTJNVASSA-N	368.481	1.754	30	1	FDEF	
C=C[C@@]1(C)[C@H](C(=C)CO)[C@@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1OC(=O)C(C)C	238779501	QHGDKZQMPXMMNE-AOWFHFJHSA-N	350.411	1.384	30	1	FDEF	biogenic
C=C1C[C@H](OC(=O)/C(C)=C\C)[C@@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@@H]1O	257539238	SDFKKMBWIQKUOQ-WUIQJIAQSA-N	362.422	1.980	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@@H](OC(C)=O)[C@]3(C)[C@@H](O)[C@H]12	299882729	QFJNAUKGMNMIGV-KMYLHOOBSA-N	366.410	1.375	30	1	FDEF	
Cc1ccc(S(=O)(=O)N[C@H](Cc2ccc(O)cc2)C(=O)OCC#N)cc1	26666459	IRMUFNWOEHJWCP-QGZVFWFLSA-N	374.418	1.657	30	1	FDEF	
CO[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)[C@@H]1N4)CCN32	2356571893	IKHQARMMAOTLSD-ATMCTYLGSA-N	367.430	1.065	30	1	FDEF	
CO[C@@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)[C@H]1N4)CCN32	2356571895	IKHQARMMAOTLSD-HHDBZXSYSA-N	367.430	1.065	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CCC=C(CO)C[C@H](OC(=O)C(C)C)[C@H]12	2356729231	OORQSVWOFUCVCU-TWMKSMIVSA-N	352.427	1.753	30	1	FDEF	
NC(=O)c1cccc(C/N=C(\N)N[C@@H]2CCN(Cc3ccccc3)C2)c1	141026741	XEWBCIZGHKGTQL-GOSISDBHSA-N	351.454	1.464	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@H](C1)[C@@H](c1ccc(C#CC(C)C)cc1)[C@@H]2CO	95798064	FHENCCKZWFFWDZ-LVCYWYKZSA-N	354.450	1.602	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/CO)C[C@H](OC(=O)C(C)C)[C@H]12	238780236	IAKJNLGPQQXWAV-ZPKYMLBYSA-N	350.411	1.673	30	1	FDEF	
CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(C#N)c1	473115425	SNTZKZOXOUODGP-GIJQJNRQSA-N	374.813	1.909	30	1	FDEF	
C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	3775164	YSFYVNRABGRTNY-UBHSHLNASA-N	350.440	1.108	30	1	FDEF	in-vivo
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@H](O)C(C)=C[C@H](OC(=O)C(C)C)[C@H]12	2356391677	YVMWLPLYOKUAMP-GTPBXFKWSA-N	350.411	1.911	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C[C@H]12)C(COC(=O)C(C)=CC)=C[C@H](O)[C@@H](O)[C@@H]3C	2356543826	YVDBKTVQNUZVLM-DLHZGZTKSA-N	362.422	1.672	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)[C@H](C)CCC[C@@](C)(O)[C@H]2OC(=O)C(C)C	2356608697	FVCOWQVZIVEGLE-JSAOTTFMSA-N	368.426	1.153	30	1	FDEF	
C=C(C)[C@@H]1CC[C@@H]2C(=O)O[C@@H]3[C@H]2O[C@@]2(O[C@H]1C(=O)[C@]1(C)O[C@H]12)[C@H]3C(=C)C	2356621334	XEADZIJHKLPIKW-UIXRPZGASA-N	360.406	1.927	30	1	FDEF	
CO[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3[C@@H]1N2CC4	2356873932	YKFYGYTXAKYRRQ-OTMJQUPVSA-N	367.430	1.281	30	1	FDEF	
N#CCNC(=O)[C@@H](CC1CCCCC1)C(=O)Nc1ccc(C(N)=O)cc1	38444329	YCMVZAYWPHGCIJ-MRXNPFEDSA-N	356.426	1.950	30	1	FDEF	
N#Cc1c(N2C[C@@H]3C[C@]3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12	1911582359	AHMARTYRLOICQF-WLRWDXFRSA-N	353.401	1.343	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC(C)C)cc3)[C@@H]2C1	95794955	JEIGSWUEAJXIOX-JQVVWYNYSA-N	368.477	1.992	30	1	FDEF	
C=C1C[C@@H](OC(=O)C2=C[C@H](O)OC2)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H]2C[C@@H]12	525914829	LLSFCQJEAXYIHK-JHBRCQDESA-N	358.390	1.813	30	1	FDEF	biogenic
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1cccs1	29220688	GKVSTXWZCSDKSX-HNNXBMFYSA-N	359.451	1.308	30	1	FDEF	
O=C1C(=O)[C@H](NC[C@H]2CCCN3CCCC[C@H]23)C1=NCc1ccncc1	2356871173	XYBMHABDARGGKN-JFIYKMOQSA-N	354.454	1.397	30	1	FDEF	
NC(N)=N/N=C/c1c(-c2ccc(Cl)c([N+](=O)[O-])c2)nc2n1CCS2	96900942	XUTZDZMLDBGSDY-UBKPWBPPSA-N	365.806	1.825	30	1	FDEF	
C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)/C(=C/CO)CO)[C@@H]12	1857742215	VWJYWGYJIDQUEG-CSPGBQNLSA-N	362.422	1.984	30	1	FDEF	
O=S1(=O)OCCOS(=O)(=O)C1C1c2ccccc2-c2ccccc21	1650610	PKRRPLNMRRULFN-UHFFFAOYSA-N	366.416	1.831	30	1	FDEF	
O=C1C(Cl)=C(NCCCN2CCOCC2)C(=O)c2c(O)ccc(O)c21	102956988	JDQQDOBAFLCUBI-UHFFFAOYSA-N	366.801	1.239	30	1	FDEF	
C[C@H]1CO[C@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	52996726	OXRZFGLACMYMQB-PBQZTSCYSA-N	362.401	1.645	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(COC(=O)C(C)=CC)C[C@H](O)[C@H]12	2356421180	BOJZVKSJTQHEHG-XDNAFOTISA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)C(C)C)[C@@H]12)O3	2356476451	IXKMCWHVMLFWQY-PGSNGQOISA-N	362.378	1.216	30	1	FDEF	
C=C(C)C(=O)N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40568584	LVYBFEZUFHRDIQ-ZIAGYGMSSA-N	350.440	1.179	30	1	FDEF	
CC[C@@H](C)[C@@H](NC1=CC(=O)C(NC(=O)c2ccccc2)=CC1=O)C(=O)O	1772643028	XFHMSDUYYLMVHH-PIGZYNQJSA-N	356.378	1.425	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O	13783703	BOJKULTULYSRAS-XJQNNQONSA-N	350.455	1.963	30	1	FDEF	
Cc1ccc(-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1C	1857609164	XACBIDNHFJJMAO-INIZCTEOSA-N	374.445	1.603	30	1	FDEF	
C[C@@]1(CO)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@H]3O)[C@]3(CC[C@H]12)CO3	1857631903	NITYKTLXNRKUDC-JFHRSRFMSA-N	364.438	1.384	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]12	2356585635	WWDKLIYLABOJLE-USACIQFYSA-N	350.411	1.672	30	1	FDEF	
COc1ccc(S(=O)(=O)O[C@@H]2C[C@H]3C[C@@H](OC(C)=O)[C@@H](C2)N3C)cc1	28526185	SQYAXHIBETZAMY-LBRJOISOSA-N	369.439	1.567	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@@H](O)[C@@H](O)C[C@@](C)(C(=O)O)[C@@H]1C[C@@H]3O	199395572	OQJXOOXQHWUZEZ-USFKLZQPSA-N	364.438	1.132	30	3	FDEF	
C=C1C(=O)O[C@@H]2/C=C3/CC[C@H]4O[C@]4(C[C@H](OC(=O)C(C)C)[C@@H]12)[C@@H](O)OC3	195231066	XFUPYBHPEVBTJS-SSXNDUOVSA-N	364.394	1.249	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)C(=C)[C@@H](C)O)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	238762309	VJRYIIQKNCTAMU-RAFJNEOQSA-N	362.422	1.670	30	1	FDEF	
N#Cc1ccc(C[C@@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C(=O)O)cc1	13816065	AWIUPVWBIFECDM-OAHLLOKOSA-N	374.374	1.231	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\COC(C)=O)C[C@H](OC(C)=O)[C@@H]12	169674468	WXJRUJMVUYACEN-HMQYUUJOSA-N	364.394	1.608	30	1	FDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C\C)C[C@]2(O)CO	200947071	KONXFNBBKDOOSQ-BMMBMNLPSA-N	362.422	1.672	30	1	FDEF	
CC[C@H](C)C[C@H](C)C(=O)O[C@]1(C)C(=O)C=C2C=C(C(=O)O)NC=C2C1=O	2356533835	AUMZHLMRKNTBMN-ZHYXMNDGSA-N	361.394	1.894	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(CO1)[C@@H]1CC=C(C)[C@H]21	2356596147	BAEQZLZMQQHROD-QJUXXTNESA-N	360.406	1.690	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356643318	OUCLBKPZGHAPKI-FDCLWLHSSA-N	362.422	1.958	30	1	FDEF	
CC(C)(O)[C@@H]1CC[C@]23CC4=C(C[C@@H]2[C@@](O)(CO)CC[C@H]13)C(=O)C=CC4=O	2356874291	YUPNZPIXVOVXID-HGJSKEMYSA-N	360.450	1.702	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@@]3(O)O[C@@H](C)O[C@H]3[C@]2(C)[C@@]12CO2	40526069	WRFNZQVIXFWODS-FCKBKEJFSA-N	366.410	1.282	30	1	FDEF	
CCCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1	95592828	GQXQNORVSDKRHM-UHFFFAOYSA-O	355.288	1.428	30	1	FDEF	in-vitro
C=C[C@]1(CO)C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H](O5)[C@@H]1O	253632464	DMJBQGHBXFMVMS-CAHBJIOWSA-N	357.450	1.500	30	1	FDEF	
C=C[C@]1(CO)C[C@H](OC(=O)/C(=C/C)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C	13485948	OVTYCSVZYPFMKD-ZYCDZOGOSA-N	362.422	1.695	30	1	FDEF	
COc1cccc2c1[C@H](O)[C@]1(O)[C@H]3C4=C(C[C@H]1O[C@@H]23)C[C@](C)(O)CC4=O	2356325477	OYXKPETZJCTWDM-LFTAVFPRSA-N	358.390	1.344	30	1	FDEF	
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@]3(CF)COCC(N)=N3)c2)nc1	113657776	QHMHKWPUZSSVQE-SFHVURJKSA-N	371.347	1.897	30	1	FDEF	
CC(=CC(=O)O)[C@@H]1O[C@]1(C)C[C@H](C)CCCC[C@H](O)[C@@H](CO)C(=O)O	2356858822	TWWDMRGKSOWAIT-QMQUKDLHSA-N	358.431	1.815	30	1	FDEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H]3O[C@@]312	299812965	FJCQSIDXADHVFH-KEBAROOYSA-N	360.450	1.942	30	1	FDEF	
CC(C)(O)C#Cc1cc2c(cc1F)OCCn1c-2nc(C(N)=O)c1C#N	205784627	HUOFMAGARKGMBS-UHFFFAOYSA-N	354.341	1.175	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\COC(=O)/C(C)=C/C)C[C@@H](O)[C@@H]12	156889041	BOJZVKSJTQHEHG-DTRHYIECSA-N	362.422	1.982	30	1	FDEF	biogenic
C=C[C@]1(C)CCC2=C([C@H](O)[C@@]3(O)OC[C@@]24CCCC(C)(C)[C@@]43O)[C@@H]1O	2356549527	FKRPVJRJQZWHMU-FYGOGJGGSA-N	350.455	1.651	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](C[C@]3(C)O[C@@H]3[C@@]3(O)C=C(C)C(=O)[C@H]1O3)OC2=O	2356786696	SMFDDGNKJZPWQS-BVJMBNRTSA-N	360.406	1.975	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C[C@@](O)(C2=O)[C@H](C)C(=O)[C@@H]1O	2356791098	GKEGOVYUUJYBLP-PGVKAXQSSA-N	360.406	1.411	30	1	FDEF	
O=C(N[C@@H](CS)C(=O)O)c1coc(-c2nc3ccccc3cc2O)n1	2356800521	RBQMFLPOEYGTJP-NSHDSACASA-N	359.363	1.708	30	1	FDEF	
C/N=C(\NC#N)NCCSCCn1nc(-c2ccccc2)ccc1=O	40791408	NYKDIPRYVRBQHE-UHFFFAOYSA-N	356.455	1.290	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C/CC/C(COC(=O)[C@@H](C)CO)=C\C[C@H]12	169349852	QIYOVPDVPYZLAL-VIKZETEOSA-N	350.411	1.675	30	1	FDEF	
C=C[C@]1(CO)C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@@H]1O	58482386	DMJBQGHBXFMVMS-NMUISOLVSA-N	357.450	1.500	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(C)C(=O)CCC(=COC(C)=O)[C@H]21	2356541115	GAWZFNSNYXHYKY-PVEBQJOJSA-N	362.378	1.852	30	1	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N/OC)CC[C@@]3(O)[C@@H]1C5	29474088	HFDZDYNBYLFBHD-BNFHIGALSA-N	356.422	1.735	30	1	FDEF	
CC(C)(C)OC(=O)N[C@@H](Cc1cn(C=O)c2ccccc12)C(=O)NCC#N	82064475	ATJKNYLWOBYNMK-HNNXBMFYSA-N	370.409	1.755	30	1	FDEF	
Cc1ccc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)cc1	43066113	SUGOLALVQULZQB-QGZVFWFLSA-N	355.442	1.341	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/[C@@H](OC(C)=O)C[C@@]3(C)O[C@@H]3[C@@H](OC(C)=O)[C@H]12	238739037	BBZYUNALZUZFRA-HWRGJESMSA-N	364.394	1.845	30	1	FDEF	
C=C(/C=C/[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C)[C@H](O)CO	257565854	VJXXTZUXTRIHAZ-VNEDWZSJSA-N	354.487	1.387	30	1	FDEF	endogenous,in-man
C[C@H](NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	13747296	HYYWWTBQBYRRBU-QEJZJMRPSA-N	364.467	1.498	30	1	FDEF	
N#Cc1nc(C(=O)NC2CC2)c(O)c2ccn(Cc3ccccc3)c(=O)c12	169710927	NQKDJXIPHIBCJC-UHFFFAOYSA-N	360.373	1.914	30	1	FDEF	
CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356352102	MTGUWSDQQBSFTJ-ASTIPKKCSA-N	373.453	1.497	30	1	FDEF	
CCOC(=O)CNC(=O)OCc1c2c(n(C)c1C)C(=O)C=C(OC)C2=O	26990292	VSFFJRHRKKITCD-UHFFFAOYSA-N	364.354	1.032	30	1	FDEF	
NCCCCN1C(=O)N[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	28118898	ODEDRZRXJHIASK-SFHVURJKSA-N	371.418	1.096	30	1	FDEF	
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	238777984	AUGQEEXBDZWUJY-GVIBCLJVSA-N	366.410	1.125	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@H]2C1	95661531	FHENCCKZWFFWDZ-DBXWQHBBSA-N	354.450	1.602	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](COC(=O)C(C)C)[C@]1(C)CCC(=O)[C@]21O	238785170	PAWUSGXRJIBLEE-QBQAKCNGSA-N	350.411	1.794	30	1	FDEF	
C=C1[C@H]2C[C@]3([C@@H]1OC(C)=O)[C@H]1C[C@H]4[C@@]5([C@@H]6CC[C@@]4(C)[C@H](N[C@H]15)O6)[C@@H]3C[C@@H]2O	255274889	WCOHIEJOAXKGND-OOEZZYCMSA-N	371.477	1.994	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(CC[C@H](OC(=O)/C(C)=C/C)[C@]3(C)C[C@H](O)[C@@H]12)CO4	523041611	BEVMEUWEAZHWFW-RHVXORIRSA-N	362.422	1.912	30	1	FDEF	biogenic
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C=O)[C@H](C(=O)CO)CC[C@H]12	261499414	YWTDWORQGPLRLL-RLBJNFHBSA-N	364.482	1.717	30	1	FDEF	endogenous,in-man
CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)CC(=O)O	621430388	SZWDPCSQODTCPN-NOLJZWGESA-N	361.398	1.811	30	1	FDEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC(C(=O)O)=CC2=O)N1	587836031	RHJYUBSPTGWRSE-KWKYVRJSSA-N	370.174	1.886	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(/C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	169290332	WQBVXCQSQYBGGT-RMYJZQHKSA-N	362.422	1.982	30	1	FDEF	
CC(=O)OCC1=C2[C@H](OC(C)=O)CC(C)=CCC[C@]3(C)O[C@H]3[C@@H]2OC1=O	2356465174	JEYHSDQKGKWLCI-NWGLXNPWSA-N	364.394	1.991	30	1	FDEF	
C=C1C[C@@H]2C(=O)N(Cc3cc(OC)ccc3OC)[C@@H](C(=O)OCC)[C@@H]1N2C	102374101	JIJVZOBIGREQOA-KBAYOESNSA-N	374.437	1.607	30	1	FDEF	
NCCCC[C@@H](NC(=O)[C@@H]1CCCCCC[C@@H](CS)C(=O)N1)C(=O)O	27212662	HEYAWAIMRFBOHJ-MELADBBJSA-N	373.519	1.070	30	1	FDEF	
CC(C)C[C@@H](C=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@H](C)O	27622113	XQZBQRFNKIJSPD-BPUTZDHNSA-N	350.415	1.392	30	1	FDEF	
CC=CC(=O)C[C@@H]1CC(=O)CC[C@H](C)OC(=O)C=C[C@H](O)[C@H](C)OC1=O	2356324963	LRAXUQXIMIPJFQ-ZJOBFFGXSA-N	366.410	1.671	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)C[C@H](O)[C@H](C)C[C@@H]2OC(=O)C(=C)[C@H]21	2356722509	JMWXLCAYNMCYTJ-UFVLYQLFSA-N	366.410	1.073	30	1	FDEF	
C=CCN(CC=C)C(=O)n1cnc(S(=O)(=O)[C@@H]2C[C@H]3CC[C@@H]2C3)n1	40424846	BWNVGBMCVXMNAV-BFHYXJOUSA-N	350.444	1.883	30	1	FDEF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C#N)c(C#N)cc2[nH]1	586937585	GOOBVDARYOTFPX-SECBINFHSA-N	355.383	1.079	30	1	FDEF	
C=CCn1cc([C@]2(C)N[C@H](C)Cc3c(OC)ccc(OC)c32)c(O)nc1=O	963641843	XVIXIGIRBDKPNR-ODXCJYRJSA-N	371.437	1.950	30	1	FDEF	
CO[C@H]1OC(C(=O)NCC[N+](C)(C)C)=CC2=C1C(=O)c1ccccc1C2=O	29346161	ACDHBEJXFLIYRL-FQEVSTJZSA-O	371.413	1.071	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@H](CO)[C@@H]1CC=C(C)[C@@H]12	2356598319	MGYURKWOULUIOM-UFYUIRFASA-N	362.422	1.529	30	1	FDEF	
CC(C)C[C@@H]1NC(=O)[C@]2(CSC3=C2C(=O)c2ccccc2C3=O)NC1=O	28634953	WTMYERKRMGVSLQ-HXPMCKFVSA-N	370.430	1.466	30	1	FDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](O)[C@H]1C(=O)OC[C@H]1O	35814536	NLYQWYLWLQBMPF-BXTUWXFJSA-N	368.470	1.013	30	1	FDEF	biogenic,in-vitro
C[C@H]1C[C@H]2OC(=O)[C@@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)[C@@]1(C)CO1	523042019	CDLFKJLFYKQREE-DVGHFYJSSA-N	364.394	1.082	30	1	FDEF	biogenic
CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCCCC1)[C@H](F)C(=O)NO	13587664	LNKFMVNRJIVMMS-ILXRZTDVSA-N	371.453	1.640	30	1	FDEF	
CC(=O)N(C)CC#CCN1CC[C@H](OS(=O)(=O)c2ccc(C)cc2)C1	13820904	ZWEZESVGBDZWEF-KRWDZBQOSA-N	364.467	1.256	30	1	FDEF	
CC(=O)C1=C(O)[C@@H]2[C@@H]3[C@@H]4C(=O)N(C)c5cccc(c54)C[C@@H]3C(C)(C)N2C1=O	2356428862	AFKWDZPLWYIREO-UQCMEYCASA-N	366.417	1.939	30	1	FDEF	
C=C(CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)C=C(C)C)[C@@H](C1)N2C)C(=O)OC	2356569840	SVGZLNFUGDVZCD-JONQDZQNSA-N	365.426	1.762	30	1	FDEF	
C=CCNC(=O)N1CCN(c2cc(N)c3cc(OC)c(OC)cc3n2)CC1	25982275	VGZMVZACTDGXOS-UHFFFAOYSA-N	371.441	1.852	30	1	FDEF	
CC(C)C1=C2[C@@H]3CC=C(CO)[C@H](O)[C@H](O)[C@]3(C)CC[C@]2(C)[C@H](O)C1=O	2356760827	PBOOPUJZBAKVMB-JOKGYKCQSA-N	350.455	1.349	30	1	FDEF	
O=C1/C(=C/c2ccco2)[C@H](CO)[n+]2cc(O)c(Cc3ccco3)c(CO)c21	1642676395	BFQFXTWPQPWBJK-BXUGYJKXSA-O	368.365	1.762	30	1	FDEF	
CS(=O)(=O)ON1C(=O)c2ccc(NC(=O)c3ccccc3)cc2C1=O	13476661	YOLLJWKBBBMLLB-UHFFFAOYSA-N	360.347	1.426	30	1	FDEF	
C#CCn1c(=O)c2c(nc3n2CCCN3CCc2cccs2)n(C)c1=O	103251234	ITEITABOOPXFSB-UHFFFAOYSA-N	369.450	1.044	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CC)CC(C)=C1C[C@H](O)[C@@](C)(O)[C@@H]12	2356410687	AUOBVBZKQVWAIQ-GJYGSMPOSA-N	364.438	1.894	30	1	FDEF	
CC[C@]12C=CC(=O)N3CC[C@]4(c5ccccc5N[C@]45O[C@]5(C(=O)OC)C1)[C@H]32	2356508688	NWCQJLLUJNUGFK-GVVDHYSOSA-N	366.417	1.959	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2C1=CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)OC	2356586238	QWVAVLNJMKTOCF-IATJTFMBSA-N	362.422	1.665	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	2356672963	DCYKYFYDBJFJHO-XASJVTOUSA-N	360.406	1.116	30	1	FDEF	
CC(C)=C[C@@H]1OC(C)(C)[C@@H]2C[C@@H]3C(=O)C(C(=O)C(C)C)=C(O)[C@@]3(O)[C@]12O	1642676559	MGIHDWVFJXQWNI-KLBZOWFASA-N	364.438	1.848	30	1	FDEF	
CO/N=C1\CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169369083	VWOIFQZBOVNOIX-ZUJLPGJDSA-N	370.449	1.959	30	1	FDEF	
C=C1[C@H]2CC[C@@H]3[C@@]([C@H]2O)([C@H]2C[C@@H]4C(C)(C)CC[C@H](O)[C@]43[C@H](OC)O2)[C@@H]1O	2356518365	NZUKZVZFHPRYMQ-LWCWASNYSA-N	364.482	1.849	30	1	FDEF	
CC1=CC(=O)[C@H]2[C@@]3(CCC[C@@]2(C)COC(=O)CCC(=O)O)C(=O)OC[C@H]13	2356559356	HHZSTRYAWAJBLU-YXUXOOTASA-N	364.394	1.889	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2C1=CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)OC	169640821	QWVAVLNJMKTOCF-SYMNSWBZSA-N	362.422	1.665	30	1	FDEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(=O)C(C)C)C(C)(C)C[C@@H]3[C@@H](C)[C@H](O)C2=O	2356322716	AFSDJOFRPQAQSZ-PBEUHZGRSA-N	352.427	1.236	30	1	FDEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@@H](C(=O)CO)CC[C@H]12	2356342066	HFSXHZZDNDGLQN-GIXGDULASA-N	362.466	1.639	30	1	FDEF	
Cc1ccccc1NC(=O)[C@H]1C(=O)N(c2ccccc2C)C(=O)/C1=N\N	102915070	VWTRPSVZHBVGJR-OAZPQLMHSA-N	350.378	1.746	30	1	FDEF	
C=C1[C@H]2C[C@@H]3O[C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@](C2)([C@@H]3[C@@]54C=O)[C@@H]1O	2356508406	WHGXMMREJIBZPN-ZVCNLEKMSA-N	362.422	1.194	30	1	FDEF	
CC[C@]12C[C@](O)(COC)C3=Nc4ccccc4[C@]34CCN(C(=O)[C@@H]3O[C@@H]31)[C@H]42	2356563662	LRYKBTKXTCTREJ-OPVCCETQSA-N	368.433	1.570	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(C)=O)[C@]1(C)[C@H](O)C[C@H](OC(C)=O)C(=C)[C@@H]21	2356692610	DYPXGINTNOGADL-PSGQMVFXSA-N	364.394	1.295	30	1	FDEF	
CC(C)(O)[C@@H]1CC[C@]23CC4=C(C[C@@H]2[C@](O)(CO)CC[C@@H]13)C(=O)C=CC4=O	2356874293	YUPNZPIXVOVXID-JTVIBVMUSA-N	360.450	1.702	30	1	FDEF	
CCCCCCCCCCOC(=O)COC1=C(O)C(=O)O[C@H]1[C@H](O)CO	43241984	MDIICUASCHLVRV-CJNGLKHVSA-N	374.430	1.735	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(CCOC)c1=O)[C@H](c1ccccc1)CN2	82210424	HZDWFVXTNKNUQP-AWEZNQCLSA-N	370.409	1.186	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)CC[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	85925819	OPKKJQLJLHVCKR-PSXAVZLOSA-N	352.427	1.894	30	1	FDEF	
C/C(=N\NC(=N)N)c1ccc(Cc2ccc(/C(C)=N/NC(=N)N)cc2)cc1	1772637693	XMUGXTMAEGNVOW-DWGHPKEWSA-N	364.457	1.692	30	1	FDEF	
Cn1nc(O[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)c2c(c1=O)CCC2	27518571	RFGLAYDHKZIKGS-DLBZAZTESA-N	367.405	1.793	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@]1(C)[C@H]2C(=C)[C@H](O)C[C@H]1O	2356500226	PPSCQOPUAPVDMR-PESZINACSA-N	362.422	1.670	30	1	FDEF	
O=C1C=C2CC[C@@H]3[C@H](CC[C@]4(CO)[C@@H](C(=O)CO)CC[C@@H]34)[C@@]2(CO)CC1	5134464	YTJACEMMWCNUGZ-BXGJLEAFSA-N	362.466	1.641	30	1	FDEF	biogenic,in-vitro
COc1ccc(/C=N/OC[C@H](O)CNC[C@H](C)O)cc1OC1CCCC1	45256582	PDOXFCZAQAWBPK-CRIHDISZSA-N	366.458	1.698	30	1	FDEF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]2C=CC(=O)[C@]21C	254093124	NOASRRBRAULRFQ-GUAXOFDLSA-N	362.422	1.814	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C[C@@](O)(C2=O)[C@H](C)[C@H](O)C1=O	2356793484	HGTZSYRRZZRPDD-IZHSPOEKSA-N	360.406	1.411	30	1	FDEF	
C=CCN1CCC[C@@H]1CNC(=O)c1cc2nn[nH]c2cc1O[C@@H](C)C(C)=O	29323626	BAXUVFHDSHJTER-UONOGXRCSA-N	371.441	1.694	30	1	FDEF	
CC/N=C(\NC#N)NCCSCCn1nc(-c2ccccc2)ccc1=O	40466873	BGLRJNOPUIVLMF-UHFFFAOYSA-N	370.482	1.680	30	1	FDEF	
N#Cc1ccc(O[C@H]2CCNC2)c(-c2cc(C(N)=O)c(NC(N)=O)s2)c1	96932959	LSURYHMYIRZBGK-JTQLQIEISA-N	371.422	1.617	30	1	FDEF	
N#Cc1nc2nc(-c3cn(-c4cccc([N+](=O)[O-])c4)nn3)[nH]c2nc1C#N	587268932	DVBJUOCQWREJNB-UHFFFAOYSA-N	358.281	1.252	30	1	FDEF	
CC(=O)ONC(=C\Br)/C(=C\Br)NOC(C)=O	957560919	UTJYTCNCWACYLI-KYPMKJFLSA-N	357.986	1.594	30	1	FDEF	
C/C(=N\NC(=N)N)c1ccc(NC(=O)c2ccc3c(c2)OCCN3C)cc1	1772610766	VILFWKFGXXXGQJ-FSJBWODESA-N	366.425	1.975	30	1	FDEF	
C=C1CSC([C@H](NC(=O)Cc2cccs2)C(=O)O)=N[C@H]1C(=O)O	6293335	VBBNCGUNWSPHOY-MNOVXSKESA-N	354.409	1.015	30	1	FDEF	in-vitro
C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C/[C@H]2OC(=O)C(=C)[C@H]12	104017701	HTMCLLSRQWRPTN-MGLQPUDSSA-N	360.362	1.136	30	1	FDEF	
CC1=CCC[C@H]2[C@](C=O)(C[C@@H](C)[C@]2(CO)CC/C(=C/CO)CO)[C@@H]1O	146260005	YQPHYWMBRHNPLF-MNXBMGORSA-N	352.471	1.599	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@H](CO)[C@H](c3ccc(C#CC(C)C)cc3)[C@@H]2C1	95664379	FHENCCKZWFFWDZ-WAOWUJCRSA-N	354.450	1.602	30	1	FDEF	
C/N=C(\C#N)[C@]1(C(=O)O)N[C@H](C)Cc2ccc(F)c(Br)c21	587742920	VAHIEIILWKOKGU-GXHMXJPCSA-N	354.179	1.997	30	1	FDEF	
N#CCOc1ccc2c(c1)CCn1c-2cc(OC[C@H]2CCCO2)nc1=O	209697680	PWKVFCCOYSSMRD-OAHLLOKOSA-N	353.378	1.927	30	1	FDEF	
CC1=C[C@]2(O)OC[C@@H]3O[C@@]32CC[C@](C)(O)C=CC[C@](C)(O)[C@@H](O)CC1	2356419509	VMELCOAFYKVXEQ-XEZGLNCPSA-N	354.443	1.172	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@](O)(CC2=O)C(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356781412	BCMUYGUCOSUWJQ-UPCNGNSLSA-N	362.378	1.359	30	1	FDEF	
N#Cc1ccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c2c1	587271308	BRBDATHKNYTVCG-GJZGRUSLSA-N	367.321	1.376	30	1	FDEF	
C=C(C)Cn1c(O)c(CN(C)C)s/c1=N/N=c1\scc(O)n1C	169693529	RHAPCRNMYBVFGA-VCFJNTAESA-N	355.489	1.415	30	1	FDEF	
C[C@](O)(C#Cc1cc(-n2ccc3c[nH]c(=N)nc32)ccn1)c1cnccn1	1857605947	ZDPHMFFXFQQPTR-IBGZPJMESA-N	357.377	1.277	30	1	FDEF	
C=C(C=C[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@]12C)[C@H](O)CO	2356587001	VJXXTZUXTRIHAZ-JKIIBQMJSA-N	354.487	1.387	30	1	FDEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@H](OC(C)=O)[C@H]1[C@@H](O)[C@@H]73	255226673	LKVZLLTXKOFKBB-AQEJQEHBSA-N	371.477	1.335	30	1	FDEF	
CC/N=C(/NC#N)NCCNc1nc(N(CC)CC)nc2ccccc12	27097216	NYPZRRPRNGOUHI-UHFFFAOYSA-N	354.462	1.924	30	1	FDEF	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1	2356556811	PJDFEJORSIEWCT-HLLBOEOZSA-N	363.483	1.820	30	1	FDEF	
C[C@]12CC(=O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)CO	2356664962	PEEWOAJJIICXSD-JGEVFALWSA-N	360.450	1.846	30	1	FDEF	
Cc1ccc(CCNC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1	36310887	DYYDZTBQDOFGJZ-SFHVURJKSA-N	370.497	1.927	30	1	FDEF	
COc1ccc(Oc2ncccc2/C(=N/O)NCCN2CCOCC2)cc1	72182301	LNVFPZTUISRIAN-UHFFFAOYSA-N	372.425	1.940	30	1	FDEF	
N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1	95553052	ZKSDUCXACMZPEQ-QZTJIDSGSA-N	372.444	1.920	30	1	FDEF	
CC1=NC(=S)N[C@H](c2cccc(O)c2)[C@@H]1C(=O)OCCOCCS	169720066	KIQAPHSRACKQHM-ZIAGYGMSSA-N	368.480	1.888	30	1	FDEF	
NC(N)=NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccccc32)cc1	6536092	DMCRNUMVSATRTP-LCYFTJDESA-N	357.395	1.054	30	1	FDEF	in-vivo
C=C1C(=O)O[C@H]2[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@H]1[C@H]2O	2356431961	LMPDPCMZPQKHGQ-WVEFTKCOSA-N	360.406	1.734	30	1	FDEF	
CC=CC=CC(=O)O[C@@H]1CC[C@@H]2O[C@@H]2[C@H](O)[C@H](O)[C@H](CCC)OC1=O	2356722882	SHDFNLHXMKWTEL-XMFPEAJQSA-N	354.399	1.025	30	1	FDEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2ccc(Br)nc2)C1	1857572774	QMZDVNSDAYIQNX-UWONZBIMSA-N	356.220	1.991	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1CC(C(=O)O)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21	2356417204	TZTNBBJNIUDTRA-NDDMLRLLSA-N	374.389	1.972	30	1	FDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)COC)[C@@H]1c1ccccc1	2356289402	VEEHFSARILUNQX-LNLFQRSKSA-N	361.442	1.211	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(C)=CCO)[C@@H]12	2356586459	APOGLVUGPAVNAP-XMTFNYHQSA-N	362.422	1.982	30	1	FDEF	
C=C1[C@H]2C=C3[C@H](C(=O)OC)[C@@H]4[C@@]5(C)C(=O)O[C@@]4(CC[C@H]5O)[C@@]3(CC2)[C@@H]1O	2356783710	MALNZFMESUARAT-GLKBJWJOSA-N	360.406	1.116	30	1	FDEF	
CC1=C[C@]2(O)OC[C@]3(C)O[C@]23CC[C@](C)(O)C=CC[C@](C)(O)[C@@H](O)CC1	2356786559	AVXDNMHXRAPSJK-XSEPRYCASA-N	368.470	1.562	30	1	FDEF	
C=C1[C@@H](O)CC/C(CO)=C/[C@H](O)[C@@]2(C)CC[C@@H](C(C)(C)O)[C@@H]2C[C@H]1O	238775262	COVRWLXLMRYMHF-SBPJKARVSA-N	354.487	1.531	30	1	FDEF	
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H](N)[C@@H](C)O)c21	14947112	YUDOGLCZMQACFU-IFYRVJTJSA-N	355.369	1.715	30	1	FDEF	
COc1cc(C#CCCCC(=O)O)cc(Cc2cnc(N)nc2N)c1OC	14967402	MDVRFMJVQMAYTM-UHFFFAOYSA-N	370.409	1.855	30	1	FDEF	
N#CC1=c2s/c(=C\c3ccco3)c(=O)n2C(=N)[C@@H](C#N)[C@@H]1c1ccco1	169688417	HQYDWCWJZHQIBX-FIXTVPQWSA-N	362.370	1.361	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)O3	2356476452	IXKMCWHVMLFWQY-QHHYFVSCSA-N	362.378	1.216	30	1	FDEF	
C=C1CCC2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]1O	2356545439	JQLIYZPDZGCDMT-RCCFBDPRSA-N	364.394	1.751	30	1	FDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@H](CC(C)=O)C[C@@H]3OC	15204291	WIXFPFOILOMAPF-SCZZXKLOSA-N	362.334	1.825	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H]3CC=C(C[C@@H](O)[C@@H]12)C[C@@](O)(C(C)C)C(=O)O3	85849105	QVSVHUPBAYBNPB-PZVZDLGWSA-N	362.422	1.814	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(CC=C)c1=O)[C@H](c1ccccc1)CN2	82209937	AIXSOQXWNTVZJO-AWEZNQCLSA-N	352.394	1.726	30	1	FDEF	
CCOC(=O)C(=O)CC(=O)/C=C/c1cn(CC(=O)N(C)C)c2ccccc12	101704820	KKRWVRHWEVDEFA-MDZDMXLPSA-N	370.405	1.834	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@]1(C)[C@H](O)C=C[C@@](C)(O)[C@@H]21	2356431113	CUXWBBKXGFYYOG-DXCWDAKTSA-N	350.411	1.360	30	1	FDEF	
CCN(CC)CN1C(=O)/C(=N\NC(=S)NO)c2cc(Cl)ccc21	66104565	LKKAKWCHJOYDTK-VBKFSLOCSA-N	355.851	1.543	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	33917130	VWJYWGYJIDQUEG-HYYYTFKWSA-N	362.422	1.984	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)[C@@H](O)/C=C\[C@@H](C)C[C@H]2OC(=O)C(=C)[C@H]12	238732516	KVLMLWOPQQHTJN-POQXUYMMSA-N	350.411	1.670	30	1	FDEF	
C[C@@H]1OC(=O)c2c(O)cc(N)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	169333047	MWUMPSGYUKJWIJ-DKNUNRHKSA-N	361.394	1.420	30	1	FDEF	
COc1ccc(Cl)cc1C#Cc1cnc(N)c(S(=O)(=O)N(C)C)c1	587918161	DPVIROKMXUIVDP-UHFFFAOYSA-N	365.842	1.976	30	1	FDEF	
Cc1cc(OCc2ccccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	13763086	OYBRSAXFUIZVMQ-UHFFFAOYSA-N	361.423	1.391	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	100195608	GAQSCLQIDHHPEE-BGACTFDASA-N	362.422	1.499	30	1	FDEF	in-vitro
C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)[C@H](C)[C@H]21	2356464090	WSRGRZRMKSTDQJ-SIXLDLHFSA-N	350.411	1.673	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@H]1[C@H]2O)[C@@]1(CO)CCC[C@@](C)(CC=O)[C@H]1C[C@H]3O	2356563650	LNZGSCAHRLPKJP-IDOBINMXSA-N	362.466	1.638	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C1=C[C@H](O)OC1)CC(C)=C1CC=C(C)[C@H]12	2356578549	VZISNPAYLUAVSJ-OBVSXPTNSA-N	358.390	1.957	30	1	FDEF	
C=C(C)CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)[C@@H]1C5	36221172	XYNMWXGXZKKUFD-JWOSDPRPSA-N	365.433	1.981	30	1	FDEF	
NC(=O)c1cn2c(n1)-c1cc(C#CC3(O)CCCC3)ccc1O[C@@H](CO)C2	219439246	HMUPQFIVAGQCIZ-CQSZACIVSA-N	367.405	1.059	30	1	FDEF	
O=C(COc1ccc2c(c1)CN1C(=O)N(c3ccccc3)C(=O)[C@@H]1C2)NO	45386133	ZLHJVIWDFCGOKX-INIZCTEOSA-N	367.361	1.464	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C=C(C)C)[C@H](O)[C@]1(C)[C@@H]2C(=C)CC[C@H]1O	238764837	HWSALMSHORCHRW-XEJUTFSQSA-N	362.422	1.670	30	1	FDEF	biogenic
C=C1C[C@H](C[C@](C)(O)[C@H](O)COc2ccc3ccc(=O)oc3c2)OC1=O	36441107	PAEJQAZGOHBJQI-OGWOLHLISA-N	360.362	1.546	30	1	FDEF	biogenic
O=c1n(CC#CCNC[C@H]2CCc3ccccc3O2)c(O)c2n1CCC2	169725380	UIPVLIWXGYWEJB-MRXNPFEDSA-N	353.422	1.288	30	1	FDEF	
COc1ccc(CCN/C(N)=N\S(=O)(=O)c2cc(F)ccc2F)cc1	22625465	LODJGUBBVIGQLL-UHFFFAOYSA-N	369.393	1.809	30	3	FDEF	
CC(C)(O)[C@]1(O)C=C2C(=O)C[C@@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2C[C@@H]1O	2356426953	LHWHLFUHAJFVBX-OFQLPADVSA-N	366.454	1.666	30	1	FDEF	
C[C@@H]1OC(=O)c2c(O)cc(O)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C\[C@H]1C	49112774	ZGJXQLZYJWYEDT-LNOLQLJLSA-N	362.378	1.543	30	1	FDEF	
C=C1C[C@]23CC(=O)[C@@H]4[C@@]5(C)CCC[C@]46[C@@H]([C@H]2C[C@H]1C(=O)[C@]36O)N1CCO[C@H]15	238736623	QZDAJKZVNUERPG-PERYRVHGSA-N	369.461	1.689	30	1	FDEF	
C[C@](CCc1ccc(-c2ccc(N)nc2)cc1)(C(=O)NO)S(C)(=O)=O	473214387	FNILHXPNKNVMSX-KRWDZBQOSA-N	363.439	1.572	30	1	FDEF	
C/N=C(\C#N)[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@H]1C(=O)c1ccco1	587574183	VRQKLVZMLBIXTE-VVJJRGHDSA-N	352.302	1.772	30	1	FDEF	
CC(=O)OCC1=C2[C@H](OC1=O)[C@@H]1O[C@@]1(C)CCC=C(C)C[C@H]2OC(C)=O	2356465175	JEYHSDQKGKWLCI-WMEZAQDKSA-N	364.394	1.991	30	1	FDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(C)=O)C3=C(COC(C)=O)C(=O)O[C@H]3[C@@H]12	2356486837	FTPSTBSYEVZNTA-RDROQOGOSA-N	364.394	1.440	30	1	FDEF	
C/C(=N\N=C(N)N)c1ccc(-c2ccc(/C(C)=N/N=C(N)N)cc2)cc1	136779866	RGIWLBUBPCWQOD-ASIDMNOUSA-N	350.430	1.348	30	1	FDEF	
N#C[C@H]1C[C@@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)nc2)n1	221180906	SIXSWBCOFFDURL-CDMKHQONSA-N	360.805	2.000	30	1	FDEF	
C=C(CO)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)[C@H](C)[C@@H]12	238737751	WSRGRZRMKSTDQJ-CAOMHITASA-N	350.411	1.673	30	1	FDEF	
C[C@]12CC[C@@]34COC(=O)[C@@H]3C=CC(=O)[C@@H]4[C@@]1(C)C[C@H](C1=CC(=O)O[C@@H]1O)O2	238738483	OFFWVMVRJLULKC-DELQCNRZSA-N	374.389	1.050	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]13COC(=O)[C@@H]1C=C[C@@H]1O[C@]123	2356413876	LPVMKNVXWGXIDV-AXYBUVBISA-N	372.373	1.666	30	1	FDEF	
C=CCCC(=O)NCCCCN1CCc2nc(C(=O)NO)sc2C1	84652913	JSDPPPPHWBVFBX-UHFFFAOYSA-N	352.460	1.483	30	1	FDEF	
CC(=O)NCC1CCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)CC1	148837955	NTRQSOZPOLIUEG-UHFFFAOYSA-N	364.453	1.515	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)[C@@H](O)/C=C(\C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238742711	YVIZWFNTHTXVCE-MHIASZEPSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H](O)[C@@H]1[C@@H](OC(=O)C(C)=CC)[C@@]1(C)C(=O)C=C[C@H]1[C@H]2C	2356431960	LMPDPCMZPQKHGQ-MHDKXTIZSA-N	360.406	1.734	30	1	FDEF	
O=C1CC[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@@H]5O	40937147	KMEFIGLUOCJXJM-WAPOTWQKSA-N	366.325	1.990	30	1	FDEF	
CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21	84687359	OYNJUFHNXILXDR-NFIDOXACSA-N	361.405	1.180	30	1	FDEF	
C=CCNC(=O)[C@@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2	248018608	TZJACDJCWNSDGB-JEWRLFTDSA-N	358.825	1.924	30	1	FDEF	
CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)n4ccccc34)c2)C1=O	1857760694	LVZZXYFHYKVXDF-NRFANRHFSA-N	374.400	1.045	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](O)[C@H]12	29134556	QFJNAUKGMNMIGV-FVTHOOGOSA-N	366.410	1.375	30	1	FDEF	
CCC(=O)CCC=CC1=C(CO)[C@H](O)[C@H]2O[C@@]2(CC=C(C)C(=O)O)C1=O	2356438491	HXIWCEVPZJLOTE-WDYCEAGBSA-N	364.394	1.093	30	1	FDEF	
C=C1C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(COC(C)=O)CCC1=O	2356499395	CXIJALUDXZYMQO-KSZLIROESA-N	362.378	1.815	30	1	FDEF	
COc1cc(O)c2c(c1)/C=C/C[C@@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O	135706213	NEQZWEXWOFPKOT-KMIRMROWSA-N	362.378	1.600	30	1	FDEF	
N#Cc1ccc(N[C@H]2CC[C@H](NCC(=O)N3CCC[C@H]3C#N)CC2)nc1	299847864	UYMWOBUVWMQNHM-ULQDDVLXSA-N	352.442	1.781	30	1	FDEF	
CC1=C[C@]2(N[C@H](C)Cc3cc(Br)c(F)cc32)[C@@H](C=O)NN1	587790677	HHBKUXPCXRSXHT-KBOAJJQZSA-N	354.223	1.897	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	15159031	GDZUNXYZSHAMFN-PYHXGZBZSA-N	374.389	1.525	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@]3(C)O[C@@H]3C[C@H](O)[C@@]12C	2356331482	JHAYXWWXUGLOHK-GBRUCHHUSA-N	364.438	1.990	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1C=C[C@](C)(O)[C@H]12	2356391076	JJJXHWYXFAYISP-RBGCFLLDSA-N	360.406	1.590	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12COC(=O)[C@@](C)(C[C@@H](O)C1)[C@H]2[C@@H]3C(=O)O	104383615	MEKWLWHELUEYHS-DFYJDRPUSA-N	362.422	1.499	30	1	FDEF	in-man
Cn1cnc2c(C#N)c(N3CCC[C@H](N)C3)n(Cc3ccccc3)c2c1=O	73276171	IEUCPPWYCHIHPT-HNNXBMFYSA-N	362.437	1.582	30	1	FDEF	
Cc1ncnc(N2CCN(CC(C)(C)O)CC2)c1C#Cc1ccc(N)nc1	149326683	FLTHVQIOAQSGDK-UHFFFAOYSA-N	366.469	1.055	30	1	FDEF	
COc1ccc(NN=C(C(C)=O)c2ccc3c(O)nc(O)nc3n2)cc1	587552993	DQDKAKYUKONBAH-UHFFFAOYSA-N	353.338	1.850	30	1	FDEF	
CCCCOc1nc(N)c2nc(O)n(Cc3ccc(C#CCN)cc3)c2n1	1857566916	YINVDTUWROXJTQ-UHFFFAOYSA-N	366.425	1.652	30	1	FDEF	
O=C(O)C1=CNC2=C(/C=N/c3ccccc3C(=O)O)CCCCN2C1=O	100770613	HLERJDNGCISCGN-DJKKODMXSA-N	355.350	1.883	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@H]2C=CC(=O)[C@@]12C	2356442069	NOASRRBRAULRFQ-VXGMWUIZSA-N	362.422	1.814	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)CC(C)C)[C@]1(C)[C@H](O)C[C@@H]3O[C@@]3(C)[C@@H]21	2356518025	CBQFGDQOTBNMNS-PGPVQXIJSA-N	364.438	1.990	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(C)[C@H](O)CC=C(C)[C@@H]21	2356617682	MSFRPQRZSHPFPM-PVZJGROWSA-N	362.422	1.672	30	1	FDEF	
C=C(C)C(=O)O[C@H]1[C@@H]2[C@](C)(C[C@H]3OC(=O)C(=C)[C@H]31)[C@H](O)CC[C@@]2(C)O	2356739205	JBJSUETZPQOLDN-YGMSTDMQSA-N	350.411	1.504	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)CC(=C)[C@@H]1[C@@H](O)C=C(C)[C@H]21	15059843	URSFUQXOWSDQHB-NODFSSFHSA-N	360.406	1.687	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(O3)[C@H](O)[C@H](OC(=O)C(C)C)[C@@H]12	2356603040	VNWWYHVDLJUYFM-BZKOTJRBSA-N	362.378	1.215	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](OC(C)=O)C[C@]3(C)O[C@@H]3[C@@H](OC(C)=O)[C@@H]12	2356608543	BBZYUNALZUZFRA-LIKKTTQLSA-N	364.394	1.845	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@H]12	2356643319	OUCLBKPZGHAPKI-QUBONFQESA-N	362.422	1.958	30	1	FDEF	
N/N=C(\N)c1ccc(OCCCCCOc2ccc(/C(N)=N/N)cc2)cc1	40431210	JNESXHQTFHPJQF-UHFFFAOYSA-N	370.457	1.473	30	1	FDEF	
CCS(=O)(=O)N(C)C[C@@H]1N[C@H](CO)[C@@H]1c1ccc(C#CC2CC2)cc1	95663117	NTIPPFOQKMCIBN-IPMKNSEASA-N	362.495	1.146	30	1	FDEF	
C[C@@H](NS(=O)(=O)N1CC=C(c2ccc(Cl)cc2)CC1)C(=O)NO	13587219	KRGLPIMLJAPCTE-SNVBAGLBSA-N	359.835	1.157	30	1	FDEF	
COc1cc(O)c2c(c1)/C=C\C[C@@H](O)[C@@H](O)C(=O)/C=C\C[C@@H](C)OC2=O	165534677	NEQZWEXWOFPKOT-UNNOIEBHSA-N	362.378	1.600	30	1	FDEF	
C[C@@H]1CC(=O)[C@]2(CO)[C@H]([C@H](O)CC[C@]23CO3)[C@@]1(C)C[C@H](O)c1ccoc1	2356322499	LKOMKJANJIVHOA-SLIDHGCLSA-N	364.438	1.837	30	1	FDEF	
CO/N=C1/CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)C[C@H]1N	26377685	SJLILGJYKDTDJA-NJZDQMEHSA-N	374.372	1.323	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)CC(C)C)[C@]3(CO)C[C@@H]12	2356646728	NEXYYLNXGUSIGP-VGVXIRTDSA-N	366.454	1.832	30	1	FDEF	
N#CCC1(n2cc(C(N)=O)c(Nc3ccnc(F)c3)n2)CCC(N)CC1	220951871	MRRNKRJVHAILDY-UHFFFAOYSA-N	357.393	1.770	30	1	FDEF	
N=C(N)NS(=O)(=O)c1ccc(/N=C/[C@H]2C(=O)Nc3ccccc32)cc1	169685178	HVRGRSJTLJOTDB-VDLQQMNMSA-N	357.395	1.297	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]13COC(=O)[C@@H]1C[C@@H]1O[C@H]1[C@@]23O	2356409583	MKBTUVRUXJITOP-QKMNLLHESA-N	374.389	1.746	30	1	FDEF	
CC(=CCO)C(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](OC(=O)C(C)C)[C@@H]1C(C)C	2356585695	ZMPZMFMVZHHOFG-VYDXJSESSA-N	368.426	1.178	30	1	FDEF	
CC(C)C[C@H](NC(=O)OC[C@H]1COc2ccccc2O1)C(=O)NCC#N	82065149	DFOXVAVEHJNMNK-KGLIPLIRSA-N	361.398	1.607	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)C(C)(C)O)=C/C[C@@H]12	13324779	KJTMBRWYNYBORC-BJAWAJAVSA-N	350.411	1.817	30	1	FDEF	
O=C(O)CC[C@@H](NC(=O)C1Cc2ccccc2C1)C(=O)OCCCS	13586975	XYPKRDLFTGYRNV-OAHLLOKOSA-N	365.451	1.614	30	1	FDEF	
C[C@@]12COS(=O)(=O)CC1=C(c1ccccc1Br)C(=O)O2	169343897	WBJLRHMWTVAKDN-CYBMUJFWSA-N	359.197	1.878	30	1	FDEF	
N#CCOC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)OCC#N	169347860	YRCPXHBYRXFEEF-AWEZNQCLSA-N	359.338	1.195	30	1	FDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@H](O)[C@H]3[C@@]4(C[C@H]4CC[C@@]3(C)C(=O)O)[C@]2(O)C(=O)C1	2356402937	VMXWBYJIKIBRRH-HMNFOVQUSA-N	362.422	1.052	30	1	FDEF	
C=C1C(=O)[C@@]23C(=O)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](O)OC[C@@]54[C@H]2CC[C@H]1[C@H]3O	2356567981	CTIGXMGFKDJDRU-RQWRAABNSA-N	362.422	1.195	30	1	FDEF	
CC=CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)[C@H](O)C[C@]3(C)[C@@]1(C)[C@]21CO1	2356664020	DPHSCJIDHMQVIC-SOFSYBBXSA-N	350.411	1.109	30	1	FDEF	
C=C(COC(C)=O)[C@@H]1CC[C@@H](C)[C@H]2CC(=O)C(CO)=C2[C@@H]1OC(C)=O	238749981	PYOQAXABPHAOEL-NYGAIPDWSA-N	350.411	1.961	30	1	FDEF	
CC(C)=C[C@@H]1OC(C)(C)[C@@H]2C[C@@H]3C(=O)C(C(=O)C(C)C)=C(O)[C@@]3(O)[C@@]12O	1642676557	MGIHDWVFJXQWNI-DNILUMDZSA-N	364.438	1.848	30	1	FDEF	
CC1=C[C@H]2O[C@H]3[C@H](O[C@H]4CCCCO4)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1	169332340	ALCDANJSCTYEQL-XIWMPFCUSA-N	366.454	1.534	30	1	FDEF	
C=C1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C(=O)[C@@H]1O[C@]21C	2356389976	MNFZQQPELKQKIN-CCPJNGGXSA-N	374.389	1.106	30	1	FDEF	
CO[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)[C@H]1N4)CCN32	2356571896	IKHQARMMAOTLSD-NMUCLFPWSA-N	367.430	1.065	30	1	FDEF	
CC(=O)O[C@@H]1CCC(C)(C)[C@]2(O)[C@H](O)[C@@H]3C(=O)C4=C(C[C@H]3C[C@H]12)OCC4	2356708406	OWCKWTKVAJBXMP-MYHDAHCUSA-N	364.438	1.730	30	1	FDEF	
CC1(C)OC(N[C@@H](CCO)c2cccc(C#N)c2)=NS(=O)(=O)C1(C)C	96273928	UPDXVOMPDKUSGC-AWEZNQCLSA-N	365.455	1.845	30	1	FDEF	
C=C[C@@]1(C)[C@H](C(=C)C)[C@@H]2OC(=O)C(=C)[C@]2(O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]1O	523042163	PJQLULXCJWSZLM-SCGAINDLSA-N	362.422	1.836	30	1	FDEF	biogenic
CN1C[C@H](O)C2=CC(=O)[C@]3(C=C21)CC(=O)c1ccc2c(c1O3)CCCC2	587511940	AWDVDUOURGKBFV-RXVVDRJESA-N	351.402	1.969	30	1	FDEF	
C#Cc1cccc(-c2nc3ccc(C(=O)N4CCN(CCO)CC4)cc3[nH]2)c1	586879612	HPCOOIUCCDMSFY-UHFFFAOYSA-N	374.444	1.961	30	1	FDEF	
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)F	13840059	BDYCFJVHARVNSQ-ZETCQYMHSA-N	371.293	1.140	30	1	FDEF	
Cc1cc(N/N=C/c2ccc([N+](=O)[O-])o2)n2ncc(S(=O)(=O)O)c2n1	169347800	NTKPSJSLYMIHIV-WLRTZDKTSA-N	366.315	1.232	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C=C[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	254156547	QUQPZVOBOIBITF-JAAOJDNFSA-N	362.422	1.980	30	1	FDEF	
C=C(CCNC)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@@H]2C1	2356365394	LSSDGVDKBRWHLF-QKMNUUQDSA-N	366.550	1.594	30	1	FDEF	
N#Cc1cccc(CN[C@@H]2CO[C@@H](CNC(=O)c3ccccc3)[C@H]2O)c1	2356330578	MDEBTWXTICHSAP-QYZOEREBSA-N	351.406	1.206	30	1	FDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O	2356499942	NIZRVFGRLRIFTM-SUWHUPTISA-N	362.422	1.355	30	1	FDEF	
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](C[C@H](O)C4=CC(=O)C=C[C@@]43C)[C@H]1C[C@@](C)(O)C2=O	2356635183	VQXKHRGTKIHETG-YCKHBGQISA-N	364.413	1.258	30	1	FDEF	
CC(=O)OC[C@]1(C)O[C@@]12CC(=O)/C(C)=C/CC[C@]1(COC(C)=O)O[C@@H]1C2	95918675	AMWPKNFYPSSNCJ-HYSZNHGLSA-N	366.410	1.867	30	1	FDEF	biogenic,in-vitro
C[C@H]1[C@H]2C[C@H]3N1C[C@H]1CCC(=O)C4=C(C(=C2N)C2=C4CCOC2=O)[C@]13C	238780847	UOYTYFVNDNZIOW-VZDSUCBGSA-N	352.434	1.845	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C[C@H](OC(=O)/C(=C/CO)CO)[C@@H]12	145572641	VWJYWGYJIDQUEG-SJKQPTBNSA-N	362.422	1.984	30	1	FDEF	
Cc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(Oc2cccnc2)c1C	13763103	ZLIBTGHYINVXOH-UHFFFAOYSA-N	362.411	1.308	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)/C(=C/C)CO)[C@@H]12	155828074	KOGNLNRVSGSMIV-USXKLAHMSA-N	362.422	1.984	30	1	FDEF	
C=C1[C@H]2C[C@@]3(C(=O)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](O)OC[C@@]54[C@@H]3[C@@H]3O[C@@H]32)[C@@H]1O	2356529243	ZDFHFNJMFWEISA-YUPDOUQPSA-N	362.422	1.004	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O[C@@H]1O)[C@H]2[C@@H]3C(=O)O	2356611683	GFEIVLLXVCBXOQ-DISPZLFWSA-N	362.422	1.846	30	1	FDEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H]1O[C@H](O)[C@@]23CCCC(C)(C)[C@H]3[C@H]1O	2356835899	KVIJSXHLGVTYGT-JAYZULETSA-N	362.422	1.807	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@@]3(O)O[C@@H](C)O[C@H]3[C@]2(C)[C@@]12CO2	139877693	WRFNZQVIXFWODS-OTBGIOJWSA-N	366.410	1.282	30	1	FDEF	
CC1=CC(=O)C[C@@H]2C(=O)O[C@H](C)[C@H](O)C=CC(=O)O[C@H](C)CCC(=O)[C@H]12	2356326609	XNLJWOTZIXOLJQ-YYTKTWKHSA-N	364.394	1.281	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@@]4(C)O[C@H]4C[C@@H](OC(=O)C(C)=CC)[C@@]3(C)[C@@H](O)C[C@H]12	2356450202	LJFIXEDWUIJMPO-QKSIJRTLSA-N	362.422	1.911	30	1	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N/OC)CC[C@@]3(O)[C@H]1C5	195050933	HFDZDYNBYLFBHD-BLVRIUFYSA-N	356.422	1.735	30	1	FDEF	
CC/C(=N\CCCN(C)C)c1c(O)n(-c2ccc(OC)cc2)c(=O)[nH]c1=O	169688770	YSEYSHBVAHRQMP-HMMYKYKNSA-N	374.441	1.391	30	1	FDEF	
O=C1C=C2S[C@H]3C[C@]24c2c(c(O)c5[nH]cc6c5c2[N+](=C1[C@@H]4O)CC6)N3	169723193	NRHHLPBQDUPJQI-WBDLMLRWSA-O	352.395	1.482	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@H]12	2356664743	GXJIVHRXEGIYKR-TZNCUMHOSA-N	362.422	1.980	30	1	FDEF	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCC#Cc1ccccc1	212589106	WSSJMSNIZIWZNQ-XAUMDUMWSA-N	362.433	1.362	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21	263638055	RJHSXEZOOUJAQE-MWQQHZPXSA-N	350.411	1.673	30	1	FDEF	
C[C@](O)(C=O)[C@@H](O)COc1ccc(CCNC(=O)c2ccccc2)cc1	2356338298	SWCGHBCMQFDCAH-ICSRJNTNSA-N	357.406	1.349	30	1	FDEF	
COc1ccc(CNC(=O)[C@H]2C(=O)N(O)C(=O)c3ccccc32)cc1OC	103138356	BYQMIZKANASQRH-INIZCTEOSA-N	370.361	1.475	30	1	FDEF	
N/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	27745582	RCNYWXCENWWKDS-QBRBTLGVSA-N	355.438	1.271	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)CCC(C)=C[C@H]2OC(=O)C(CO)=C21	2356443199	DHUGANLKHQBWBY-LPMFXHHGSA-N	364.394	1.139	30	1	FDEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2C[C@@]2(C)OC(=CC2=O)[C@@H](C)[C@H]1O	2356500652	YZPYOUNOEDUWTM-HQAQGIRHSA-N	362.378	1.215	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356508088	BXFQVBKJGJTIAT-HSFUPAIVSA-N	362.422	1.980	30	1	FDEF	
CC(C)C[C@H](NC(=O)N1CCC(O)(c2ccccc2)CC1)C(=O)NCC#N	82065360	CJZYVSRCBKFTAD-KRWDZBQOSA-N	372.469	1.734	30	1	FDEF	
CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)c4ccccn34)c2)C1=O	1857647016	LFFUXELFYFHNEC-NRFANRHFSA-N	374.400	1.045	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CC[C@@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	62235269	GAQSCLQIDHHPEE-VDRBZVAGSA-N	362.422	1.499	30	1	FDEF	in-man
C[C@](O)(C#Cc1ccc2c(c1)-c1nc(C(N)=O)cn1C1CC2C1)c1ncn[nH]1	219413032	ARGGWTARFCCANM-BTYVIFEQSA-N	374.404	1.458	30	1	FDEF	
COC1=C(OC)[C@]23CCc4cc5c(cc4[C@@]2(CC1=O)CC(=O)N3C)OCO5	13434496	OSLGNVYVYHUNJQ-WOJBJXKFSA-N	371.389	1.677	30	1	FDEF	biogenic
Cc1ccc(-c2cc(CC[C@@](C)(C(=O)NO)S(C)(=O)=O)on2)cc1	95555094	OMCCRZYPUNCTEJ-INIZCTEOSA-N	352.412	1.891	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	17109500	NHJUGASJCCCIPS-DOSMIGLWSA-N	364.394	1.333	30	1	FDEF	
O=C(CCCCOc1ccccc1C(=O)Nc1ncnc2[nH]cnc12)NO	1857628537	MURHSTIUHNMPOV-UHFFFAOYSA-N	370.369	1.660	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)C3=CC(=O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	103548830	BMVJFNLJSZHNNS-MFFRCPOLSA-N	374.389	1.527	30	1	FDEF	biogenic,in-vitro
N#Cc1ccc2nc(CO[C@@H]3CN(C(=O)c4cnccn4)C[C@@H]3F)[nH]c2c1	2356300415	WFQQMEUAWQDIKK-BLLLJJGKSA-N	366.356	1.604	30	1	FDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	26261425	VFEZBZKVMQPXIZ-UKRRQHHQSA-N	361.398	1.448	30	1	FDEF	
C=CCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3cccs3)[C@@H]2SC1	2356791372	GPJCMLCBYNJXOQ-YGRLFVJLSA-N	350.421	1.676	30	1	FDEF	
C[C@@H]1CC/C(=N\Nc2ccc(C(=O)O)cc2)c2ncc(C(=O)O)c(=O)n21	40466270	PCHABWHZLMMXNN-FLNUOUKISA-N	356.338	1.811	30	1	FDEF	
C[C@](CCn1ccc(C2CCCCC2)cc1=O)(C(=O)NO)S(C)(=O)=O	84620131	IYBKTEHOLHFEII-KRWDZBQOSA-N	370.471	1.595	30	1	FDEF	
CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(CF)cc2)cc1	225129713	DGVQVXMROAPLFF-INIZCTEOSA-N	373.384	1.515	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	95914747	UOGAFMSJRSBOIJ-YHWIGYDFSA-N	350.455	1.039	30	1	FDEF	biogenic,in-vitro
COC(=O)/C(C#CCNC(=O)Cc1ccc(Cl)cc1Cl)=C\C(=O)O	587874573	BYRWXBKNRSCHSJ-FLIBITNWSA-N	370.188	1.840	30	1	FDEF	
CNC(=O)N1CCC(Nc2ncc(C(=O)NO)cn2)(c2ccccc2)CC1	1772627138	LXVZXBJRLLHSFZ-UHFFFAOYSA-N	370.413	1.338	30	1	FDEF	
CCCCCCCN[C@H](CC(=O)NO)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC	103296932	FRXTWZSJAGRCCM-USACIQFYSA-N	374.478	1.702	30	1	FDEF	
CCOC(=O)[C@H]1C[C@@]23C(=O)C=C(C)[C@@]1(O)[C@@]2(C)Oc1cccc(O)c1C3=O	2356822132	FSQFJUBWBMNWOS-CLPJCENMSA-N	372.373	1.556	30	1	FDEF	
C=C1CC[C@@H](/C=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23	70450826	RUQAEVJQCWAAPZ-LKTAZKGJSA-N	361.438	1.749	30	1	FDEF	biogenic,in-vitro
Oc1cc(O)c(/C=N/OCCO/N=C/c2cc(O)c(O)cc2O)cc1O	261142776	NINSWQGHODZDGN-ZEELXFFVSA-N	364.310	1.321	30	1	FDEF	
Nc1nc(O)nc(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881161	HSOYVLUWYZGOBU-UHFFFAOYSA-N	367.192	1.487	30	1	FDEF	
COC1=CC(=O)[C@H](O)[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O	1772622703	SJUXBYNINSBOOT-DKNUKLLMSA-N	368.769	1.781	30	1	FDEF	
C=CC[C@]12COC(=O)C(=C)[C@@H]1[C@@H]1OC(=O)C(=C)[C@H]1[C@@H](OC(=O)C(=C)CO)C2	2356328608	CNTHOWFUXWXZPO-FBSOPKPWSA-N	374.389	1.240	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](OC(=O)C(=CC)CO)C[C@H]12	2356613889	BECAKOAOMVJCCU-BSDSXHPESA-N	362.422	1.982	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)O[C@@]13C(=C)C(=O)OC3=C[C@@]1(C)CC[C@@]2(O)O1	2356652566	HSQJTTOBZDEVIV-HMIGGYHTSA-N	362.378	1.660	30	1	FDEF	
CCc1nc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)cc2)no1	221932625	NYIFUPCPKNDWSZ-DFGXFYAUSA-N	365.437	1.990	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](OC(=O)/C(C)=C\C)[C@@]3(C)[C@H](O)[C@H]12	238740545	WUMRXBPDXGXSJC-ZRGFYORISA-N	364.438	1.750	30	1	FDEF	
C=C1C[C@H]2C(=O)N(Cc3cc(OC)ccc3OC)[C@@H](C(=O)OCC)[C@@H]1N2C	13828866	JIJVZOBIGREQOA-CGTJXYLNSA-N	374.437	1.607	30	1	FDEF	
CC[C@@H]1C(=O)OC[C@@H]1Cc1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cn1C	169339252	WQMVVLLXCKDODH-YOEHRIQHSA-N	372.401	1.845	30	1	FDEF	
C[C@@]1(C=O)[C@H]2C(=O)C[C@@H]3C[C@H]4C[C@]3(CC[C@@]4(O)CO)[C@]2(C)CC[C@H]1O	2356323643	CMHJPHNAYVYXQM-VGESKLDSSA-N	350.455	1.471	30	1	FDEF	
CC(C)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@H](O)[C@@H](C)CC[C@]24O	104366499	GUZTTZMSRBAQKX-FDHGTMQXSA-N	364.438	1.116	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C=C3CCC[C@@]4(C(=O)O[C@@H]4[C@H](OC(=O)C(C)=CC)[C@H]12)[C@@H]3O	2356389924	LFAJCPGSXMKITG-WUEPUXDHSA-N	374.389	1.359	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)OC	2356672961	DCYKYFYDBJFJHO-IUALHNSWSA-N	360.406	1.116	30	1	FDEF	
C[C@H]1CO[C@@H]2C3=C(C(=O)C=CC3=O)[C@@H]3OC(=O)[C@@H]4C[C@@H]5CC[C@@H]1[C@@H]5[C@@H]2[C@H]43	195471511	SBDBJWBHRZQCQD-UONXEJMNSA-N	354.402	1.860	30	1	FDEF	
CN(C)CC(=O)N1[C@H](CO)[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1C#N	95896031	DHQVUVXQKYPOOQ-TUNNFDKTSA-N	365.477	1.969	30	1	FDEF	
N#Cc1ccc([C@]23CN(c4ncc(F)cn4)C[C@H]2CSC(N)=N3)s1	150122923	RETXRSPROBYJQT-VFZGTOFNSA-N	360.443	1.942	30	1	FDEF	
COC1=CC(=O)c2c(c(COC(C)=O)c3n2CCC[C@H]3OC(C)=O)C1=O	3918314	OAWQLGZTDMDPSO-CYBMUJFWSA-N	361.350	1.859	30	1	FDEF	
C=C1[C@H](OC(C)=O)[C@]2(C(=O)N1OC)[C@H]1O[C@@H](C=C1OC(C)=O)[C@@H]2C=CC	2356710200	SFPQBIKASSTKBL-XRDYDQJJSA-N	363.366	1.242	30	1	FDEF	
CC1(C)[C@H](O)CC[C@]2(C)[C@H](CC=C(CO)[C@H](O)CO)[C@@]3(CC[C@@H]12)CO3	2356725058	HRMHMCUCLIJENU-YDIIJOILSA-N	354.487	1.631	30	1	FDEF	
CC(C)=CCC[C@](C)(O)[C@H](O)CC[C@H](O)[C@H]1CC2=C(CC[C@H](O)C2=O)O1	2356789617	DMXRRCHOGLZXKN-BHSWOKAISA-N	368.470	1.753	30	1	FDEF	
O=C(O)/C=C(/C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O	587875484	VKIBDJFQGAFGRM-YFHOEESVSA-N	356.161	1.751	30	1	FDEF	
C[C@@](CCc1ccc(-c2ccc(N)nc2)cc1)(C(=O)NO)S(C)(=O)=O	169708217	FNILHXPNKNVMSX-QGZVFWFLSA-N	363.439	1.572	30	1	FDEF	
O=C(CCCCc1ccn(Cc2ccc(N3CCOCC3)cc2)n1)NO	205806616	XLLRRWQLIXDREV-UHFFFAOYSA-N	358.442	1.986	30	1	FDEF	
CCCCCCCCS(=O)(=O)NCCCNCCCNCCCN	44018393	WBLSMEZHJYMGGJ-UHFFFAOYSA-N	364.600	1.575	30	1	FDEF	
C[C@@H]1S/C(=C2/C=CC=CC2=O)N[C@@H]1[C@H]1SC[C@](C)(C(=O)O)N1C	100305521	POSGHHRHGGIMCK-RXBPFCGFSA-N	352.481	1.835	30	1	FDEF	in-vitro
C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)[C@]3(C[C@@H]2[C@]1(C)O)C[C@@]3(C)O	2356566942	ZWUUTIVQKDYBSR-ZGLBSLBYSA-N	366.454	1.747	30	1	FDEF	
COc1cc2c(cc1OC)[C@]13C[C@H](OC)C(=O)C=C1CCN3C(=O)C2=O	2356586231	QKDKQEMXPXECKA-LPHOPBHVSA-N	357.362	1.242	30	1	FDEF	
CCCCC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O	40504888	HJXZLQMYRPWKPJ-NSHDSACASA-N	359.382	1.850	30	1	FDEF	
NC(N)=Nc1nc(-c2ccc(N/C(N)=N/CCN3CCCC3)cc2)cs1	230568393	LOYCZMDRGJWFOM-UHFFFAOYSA-N	372.502	1.537	30	1	FDEF	
CCCCCCCC[S@](=O)CC(P(=O)(O)O)P(=O)(O)O	95582190	LWTUTMBAYHSCIU-HXUWFJFHSA-N	350.310	1.777	30	1	FDEF	
COc1ccc(-n2c3nc(=O)[nH]c(=O)c-3cc3ccc(C#N)cc32)cc1O	96282698	TZNNRZWASTTWMI-UHFFFAOYSA-N	360.329	1.765	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(CO)=C\[C@H](OC(=O)/C(C)=C\C)[C@H]12	238746946	OOXCJIWYDZWSOO-KQTGWJBSSA-N	374.389	1.527	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)/C=C\[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	299844230	QUQPZVOBOIBITF-AKLJKWMHSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	4098029	BMVJFNLJSZHNNS-ZXRHVTAXSA-N	374.389	1.527	30	1	FDEF	biogenic,in-vitro
CCCCCCCCC(=O)O[C@H]1[C@@H]2Oc3nc(=N)ccn3[C@@H]2O[C@@H]1CO	169332228	SEGBPIYQSHZGTL-VDNDLQMASA-N	365.430	1.676	30	1	FDEF	
CC(C)C1=CC(=O)[C@]2(C)CC[C@]3(C)[C@H](C[C@H]4O[C@@]3(O)[C@H](O)[C@@H]4CO)[C@@H]12	2356860226	UCYNWENJOAGKGU-OZSRDYRCSA-N	350.455	1.651	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@H](C(=O)/C(C)=C\C)[C@@H]12)O3	238768287	CEYNAONLCJHBMU-IOCJIAOZSA-N	358.390	1.800	30	1	FDEF	
COC(=O)[C@]1(O)C(=O)[C@]2(CC=C(C)C)C[C@@H](O)C(C)(C)OC2=C1C(C)=O	1857629155	ZQRQLDLOXZSDNY-QQGDVQBRSA-N	366.410	1.219	30	1	FDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356673490	JVQAWRVRFFTROR-WCPPNRKSSA-N	362.422	1.814	30	1	FDEF	
Cc1ccc(/C(=N/O)NCCN2CCOCC2)c(OCc2ccccn2)n1	72181425	BWFJZQXPRAZPQO-UHFFFAOYSA-N	371.441	1.422	30	1	FDEF	
COC1=C[C@@]23CCN(C)[C@@H](CCc4cc(OC)c(O)c(CO)c42)C3=CC1=O	238748627	KGSCAXQOLNLGSQ-YCRPNKLZSA-N	371.433	1.821	30	1	FDEF	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	587231809	RBYSNZGFWURKMX-WDEREUQCSA-N	353.386	1.133	30	1	FDEF	
CCOC(=O)[C@@H](C#N)[C@]1(C(=O)OCC)CC(=O)c2cc(C)cc(N)c2O1	587387215	ODBUJYBGIYOPIH-XIKOKIGWSA-N	360.366	1.547	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@]1(C)[C@]21CO1	101482601	MQZSNQVROSOYJP-NDFWLLQQSA-N	350.411	1.110	30	1	FDEF	
C#CCN(C[C@H]1CCc2nc(N)[nH]c(=O)c2C1)c1ccc(C(=O)O)cc1	28254177	NLUYCHXZUFSXEE-LBPRGKRZSA-N	352.394	1.295	30	1	FDEF	
C=C1[C@H]2C[C@@H]3O[C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@](C2)([C@@H]3[C@]54C=O)[C@@H]1O	2356508399	WHGXMMREJIBZPN-JRYJWHSASA-N	362.422	1.194	30	1	FDEF	
COc1ccc(/C=N/NC(=N)N/N=C/c2ccc(OC)c(O)c2)cc1O	653729554	BYNXRPYZIVBJBB-LQGKIZFRSA-N	357.370	1.597	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@]1(O)C(C)=CCCC(=C)[C@@H]21	15104898	YDLPHQOVJALSSU-ATSKHQAFSA-N	360.406	1.831	30	1	FDEF	
O=C1C[C@H](O)[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@H]1O[C@@H]1C3=O	2356669667	JHMQRCUWXPACCR-XMHFZJJUSA-N	350.326	1.857	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@H](COC(=O)[C@@H](C)CC)[C@@H](O)[C@@H](O)[C@H]3C(=C)CC[C@H]12	2356779364	ADKOPKQXCWUNLB-FPAFUIGQSA-N	364.438	1.608	30	1	FDEF	
N#Cc1ccc(O[C@@H]2CN[C@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1	49113673	DCLRBWCBZZADCC-PMACEKPBSA-N	368.481	1.754	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](C[C@H]4O[C@@]34C)[C@](C)(O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	238755874	WRQBJIKCDFWQPS-MRNSIUKRSA-N	362.422	1.911	30	1	FDEF	
COc1cc([N+](=O)[O-])ccc1/C=N/CCc1ccc(S(N)(=O)=O)cc1	299838512	UVZFOBCEUIAHRI-WOJGMQOQSA-N	363.395	1.912	30	1	FDEF	
C=CCn1c(SCC(=O)OC)nc2sc3c(c2c1=O)CCN(C)C3	20814480	DYVFAXFEIFKGCT-UHFFFAOYSA-N	365.480	1.897	30	3	FDEF	
C=C1CC[C@H]2[C@H](OC(=O)[C@H]2CNC[C@@H]2CCC(=O)O2)[C@@H]2C(=C)[C@@H](O)C[C@H]12	2356428744	VJLHQOFHYPUZLL-KBDBIMKNSA-N	361.438	1.343	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)C[C@H](O)[C@H](C)C[C@H]2OC(=O)C(=C)[C@H]12	2356722508	JMWXLCAYNMCYTJ-QSRQTUAOSA-N	366.410	1.073	30	1	FDEF	
[N-]=[N+]=Nc1nc2c(Cl)cc(Cl)cc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49014433	GGSADFSQWNAPDH-WKJUBOCMSA-N	360.157	1.896	30	1	FDEF	
C=C[C@]1(C)CC[C@@H](C(O)(COC(C)=O)COC(C)=O)[C@H](O)[C@H]1C(=C)C	85664067	VGJMSQCITPKNFM-ZJPYXAASSA-N	354.443	1.999	30	1	FDEF	
COCCOc1ccc(C#Cc2ccc(C[C@H](C)NC(C)=O)cc2)nn1	169706215	ILFDZFHSIRCFFP-HNNXBMFYSA-N	353.422	1.969	30	1	FDEF	
O=C(C[C@@H]1Sc2ccccc2N(CC(=O)Nc2ccccn2)C1=O)NO	29251232	ZYGKBGJUEQILRZ-ZDUSSCGKSA-N	372.406	1.423	30	1	FDEF	
C[C@@H]1SC(=C2C=CC=CC2=O)N[C@@H]1[C@@H]1SC[C@@](C)(C(=O)O)N1C	2356704326	POSGHHRHGGIMCK-AVGRGUAGSA-N	352.481	1.835	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	62235271	GAQSCLQIDHHPEE-FVZOCWSBSA-N	362.422	1.499	30	1	FDEF	in-man
C=C1CC[C@H]2C(CO)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CCC1=CCOC1=O	238751444	RQPNDCVTRUVOKO-MTNOOBJLSA-N	350.455	1.964	30	1	FDEF	
COc1cc(/C(N)=N/O)cc(OC)c1OCc1ccc(/C(N)=N/O)cc1	96910515	WMNKGJHBGUJXAR-UHFFFAOYSA-N	360.370	1.472	30	1	FDEF	
O=C(CN1C(=O)N(Cc2ccccc2)[C@]2(CCc3ccccc32)C1=O)NO	1857566485	ATQZJEQWGCRWNK-FQEVSTJZSA-N	365.389	1.798	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CCO)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]1C(=C)CO	2356660911	VKSVJJJVFPRTAL-MVKVRZLJSA-N	364.438	1.775	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@@H]12	2356664742	GXJIVHRXEGIYKR-RZFLPCETSA-N	362.422	1.980	30	1	FDEF	
CC1=C(CCCNS(=O)(=O)NO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1	45316679	XJDWVGKRNZXBKD-INIZCTEOSA-N	368.455	1.267	30	1	FDEF	
N#Cc1c([C@H]2C[C@@H]2C(N)=O)[nH]c(SCc2cccc(F)c2F)nc1=O	146674394	IYYFZPWTSMTPBN-IUCAKERBSA-N	362.361	1.801	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](COC(C)=O)[C@]1(O)CC[C@H](OC(C)=O)[C@@]21C	238735731	VZMMBSHKZWOROL-ROSLGNJOSA-N	366.410	1.520	30	1	FDEF	biogenic
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2nc(C#N)c(C#N)nc2[nH]1	587231807	RBYSNZGFWURKMX-MNOVXSKESA-N	353.386	1.133	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)[C@H]3[C@@H](C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12	103295043	AECULMKGNBGPKV-AYTVTPGNSA-N	360.406	1.734	30	1	FDEF	
C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCCCS)C(=O)O	58650838	WUTPSGIFCCYDED-PWSUYJOCSA-N	371.392	1.714	30	1	FDEF	in-vitro
C=C1C2=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]1O)O2	238754921	LEMMNOMGQFFVKL-ROMXJLLMSA-N	374.389	1.525	30	1	FDEF	biogenic
Nc1cccc(C(=O)N[C@H](C(=O)NO)c2ccc(-n3cccn3)cc2)c1	299821773	MDRSEUSHAKMGJK-INIZCTEOSA-N	351.366	1.431	30	1	FDEF	
COc1ccc(C[C@H]2SC(NN/C=C3\C=CC=CC3=O)=NC2=O)cc1	13122601	IWEAMZIPRVTDMP-SICOMBFOSA-N	355.419	1.909	30	3	FDEF	
O=C(NO)[C@@H]1COC(c2ccc(COc3cccc([N+](=O)[O-])c3)cc2)=N1	13474892	PSICPJYPYQRIGO-HNNXBMFYSA-N	357.322	1.825	30	1	FDEF	
C[C@@]1(c2ccc(C#N)cn2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O	1857598288	MGYRVVCRIUZFNX-SFHVURJKSA-N	370.315	1.881	30	1	FDEF	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@@H](CS)C(=O)O	66077563	ZVUCKCIRRKCEGV-VPRKZCPZSA-N	367.467	1.665	30	1	FDEF	
C=C(C)[C@@H]1C[C@H]2O[C@@](O)([C@H](C)CC(=O)C=C(C)C[C@H]3C=C2C(=O)O3)[C@@H]1O	2356752785	RLSAJLXIRCIICU-JPYJCPLPSA-N	362.422	1.814	30	1	FDEF	
O=C(CCCCCCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)NO	222905154	SPKYKAGNLBSJEG-UHFFFAOYSA-N	367.427	1.262	30	1	FDEF	
C=C[C@H]1[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)CC1(C)C	13864007	BMPCLJPYXFVWKY-UONOGXRCSA-N	354.428	1.402	30	1	FDEF	
C=C1CC[C@@]2(C)[C@H](C)[C@H](O)C=C(C(=O)[C@@H]3O[C@]3(C)CC[C@@H]1O)[C@]2(C)O	2356454568	PHIPURFHHJFSRS-NLJRHTBWSA-N	350.455	1.898	30	1	FDEF	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@@H]1O[C@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	2356509478	QPNKJBIQOAHKKH-PXRSPZQOSA-N	364.394	1.333	30	1	FDEF	
CC1=C[C@]2(O)OC[C@]3(C)O[C@]23CC[C@](C)(O)C=CC[C@@](C)(O)[C@@H](O)CC1	2356786558	AVXDNMHXRAPSJK-XGXHKTLJSA-N	368.470	1.562	30	1	FDEF	
Cc1ccc(/C(=N/O)NCCN2CCOCC2)c(Oc2cccnc2)n1	72101198	XQSWSUTXJNGUHU-UHFFFAOYSA-N	357.414	1.635	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(O)=C/CO)CC(=C)[C@]1(O)CC=C(C)[C@H]21	238750187	ACMDYZHCPNWXBE-PXUUQBERSA-N	362.378	1.087	30	1	FDEF	
N=C(CCC(N)=O)C1=N/C(=C\c2c[nH]c3ccccc23)C(=O)N1CC=O	263620871	OYWOWHAFJUKRKS-RPDVZRGRSA-N	351.366	1.234	30	1	FDEF	in-vitro
C=CCNC(=O)N1CC[C@](C)(O)[C@H](NC(=O)COC)[C@H]1c1ccccc1	2356289401	VEEHFSARILUNQX-LMMKCTJWSA-N	361.442	1.211	30	1	FDEF	
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccs1	2356298349	WUXKBVGGLBCAAA-JYJNAYRXSA-N	367.540	1.302	30	1	FDEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@H]2C(=O)CO	2356557157	BSVNAPJPBOKGSU-YVPQVFNLSA-N	362.466	1.638	30	1	FDEF	
O=C1C(=O)[C@H](NC[C@@H]2CCCN3CCCC[C@H]23)C1=NCc1ccccn1	2356819165	DZOOFCWANHRXMM-USXIJHARSA-N	354.454	1.397	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](OC(=O)/C(C)=C\C)[C@@]3(C)[C@@H](O)[C@H]12	238749999	WUMRXBPDXGXSJC-XSRJTHGCSA-N	364.438	1.750	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H](O)C(=C)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	299808775	SDFKKMBWIQKUOQ-RBSRICCESA-N	362.422	1.980	30	1	FDEF	
CN(Cc1nc2c(Cl)ncnc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929321	SYQVUHFPWMLCJS-UHFFFAOYSA-N	362.802	1.699	30	1	FDEF	
COC(=O)C[C@H]1C[C@H](C#N)N(C(=O)c2ccccc2)C[C@@H]1CC[N+](=O)[O-]	5808693	CXHODSPIINFOKX-ARFHVFGLSA-N	359.382	1.887	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(=O)C(C)C)CC/C=C(\CO)[C@H](O)C[C@@H]12	14809507	RVKFWBVDFTVESX-NZKDXQKASA-N	350.411	1.673	30	1	FDEF	biogenic
C#CCN(CC)CCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1	1857746797	LEJISGXPJIZFIG-UHFFFAOYSA-N	357.487	1.466	30	1	FDEF	
N#Cc1cccc(CN[C@@H]2CO[C@@H](CNC(=O)Nc3ccccc3)[C@H]2O)c1	2356397081	FXNUDXHUDBJXGF-QYZOEREBSA-N	366.421	1.598	30	1	FDEF	
CNC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C	3873576	FQRZOEBSTPAQBJ-HZPDHXFCSA-N	363.458	1.408	30	1	FDEF	
CC(=O)O[C@H](C)CC[C@H](O)C=CC(=O)O[C@@H](C)CCC(=O)C=CC(=O)O	2356384098	KYDNYEGAUYICTF-WWGRRREGSA-N	370.398	1.557	30	1	FDEF	
Cc1c(C(=O)N2CCC(C)(C#N)CC2)cnn1-c1nc(=O)c2cccn2[nH]1	1857577792	JOIIWJYVMGBAAM-UHFFFAOYSA-N	365.397	1.283	30	1	FDEF	
C=CC(C)(C)C(=O)Nc1ccccc1C(=O)C=C1NC(=O)[C@@H](C)NC1=O	2356490183	ZKVIZFDDTVPMGB-LLVKDONJSA-N	355.394	1.538	30	1	FDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O[C@@H]1O)[C@@H]2[C@@H]3C(=O)O	2356748786	RKYUIUZNLZITJW-RXMPKEIUSA-N	362.422	1.702	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)[C@@H](OC(=O)/C(=C\C)CO)C[C@@H]12	238738940	BECAKOAOMVJCCU-KWFZEEKFSA-N	362.422	1.982	30	1	FDEF	
C[C@@](CCc1cc(-c2ccccc2F)on1)(C(=O)NO)S(C)(=O)=O	95555376	SIUYFAFARGZKKQ-OAHLLOKOSA-N	356.375	1.722	30	1	FDEF	
CSCCCCCC/C(=N/O)SC[C@@H](N)C(=O)NCC(=O)O	95635931	OLIVGXOVIZTTSI-QTFVRGKZSA-N	351.494	1.349	30	1	FDEF	in-vitro
C=C1CS[C@H]([C@H](NC(=O)Cc2cccs2)C(=O)O)N=C1C(=O)O	58632653	PYSTWTYTGVRHPO-NWDGAFQWSA-N	354.409	1.015	30	1	FDEF	in-vitro
C[C@@H]1S/C(=C2/C=CC=CC2=O)N[C@H]1[C@H]1SC[C@](C)(C(=O)O)N1C	100305518	POSGHHRHGGIMCK-ZYYKGUQOSA-N	352.481	1.835	30	1	FDEF	in-vitro
C[n+]1c(-c2ccc(/C=N/NC(=N)N3CCOCC3)cc2)cn2ccccc21	26824195	XYKNBIGFVDAAGQ-HYARGMPZSA-N	363.445	1.621	30	1	FDEF	
O/N=C1\CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	29468399	VSMZDSHOLWUWRG-LZSFVISZSA-N	356.422	1.787	30	1	FDEF	
O=C(CNS(=O)(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)NO	28528715	WYHLNOVSWIQGEX-UHFFFAOYSA-N	356.787	1.916	30	1	FDEF	
C/C=C(\C)C(=O)O[C@@H]1[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]21C	169290733	NOASRRBRAULRFQ-GGRQBLTESA-N	362.422	1.814	30	1	FDEF	
N#Cc1c2c(=O)cc(C(=O)O)[nH]c2c(Cl)c2[nH]c(C(=O)O)cc(=O)c12	169336988	QZSRILAYLPJFJY-UHFFFAOYSA-N	359.681	1.291	30	1	FDEF	
CCC[C@H]1O[C@H](CC(=O)OC)[C@H](O)C2=C1C(=O)c1c(O)cccc1C2=O	3946077	NBXPOHABGLVLNR-FMTVUPSXSA-N	360.362	1.559	30	1	FDEF	
C[C@H]1CC/C(=N/Nc2ccccc2C(=O)O)c2ncc(C(=O)NO)c(=O)n21	100761022	YZDOFYWRPVZVQD-UTUXFNOQSA-N	371.353	1.232	30	1	FDEF	
COc1ccc(S(=O)(=O)N2CCCSC[C@@]2(C)C(=O)NO)cc1	27521256	GFDLNQRSUGRRNQ-AWEZNQCLSA-N	360.457	1.087	30	1	FDEF	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	2356553444	ZNXWNDXTTDNJKD-JTSZDAJLSA-N	364.438	1.902	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC(=O)C3=C(CO)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356602918	PQZBSYGUPVOZNQ-BVIKNXMNSA-N	358.390	1.800	30	1	FDEF	
Cn1cc(-c2ccc(C[C@@H](C#N)NC(=O)[C@H]3N[C@@H]4CC[C@H]3C4)c(F)c2)cn1	219321129	KPMQKTGWDITMBY-RUENVJTFSA-N	367.428	1.918	30	1	FDEF	
C/N=C(\NC#N)NCCSCCCn1nc(-c2ccccc2)ccc1=O	40466208	FGRKCSDMPIUVIL-UHFFFAOYSA-N	370.482	1.680	30	1	FDEF	
N#CCNC(=O)c1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1	1911579883	VGSIYWUGYCKFJE-UHFFFAOYSA-N	360.377	1.998	30	1	FDEF	
CN1C[C@@]2(Oc3ccccc3C(=O)[C@H]2C(=O)c2ccco2)C(=O)C=C1CN	587583614	UGKIIDPSHSOYNQ-FXAWDEMLSA-N	366.373	1.450	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)CC(C)C)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C)[C@H]2O	2356540492	ZUXGUWBAUPZABM-BIRZDTFOSA-N	362.422	1.814	30	1	FDEF	
N#C[C@H]1C[C@H](O)CC[C@@H]1n1cc(C(N)=O)c(Nc2ccc(Cl)nc2)n1	221181016	SIXSWBCOFFDURL-XWIASGKRSA-N	360.805	2.000	30	1	FDEF	
CC(C)[C@H](C(=O)NO)N(CC#N)S(=O)(=O)c1ccc(OCCF)cc1	96934274	NTDGKPHATDVYNT-CQSZACIVSA-N	373.406	1.079	30	1	FDEF	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(C)=O	238774938	ZJOOXZAWYJUGCE-LVZMMCSGSA-N	358.431	1.065	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]3(CO)C[C@@H](OC(=O)C(C)C)[C@@H]12	238732503	XFCNWLXZNCKFTE-ONMHTODTSA-N	350.411	1.912	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C)C[C@H](OC(=O)/C(=C/CO)CO)[C@@H]12	17107507	VWJYWGYJIDQUEG-PFZKLBJQSA-N	362.422	1.984	30	1	FDEF	
O/N=C1\CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169365363	VSMZDSHOLWUWRG-GLUIXXHWSA-N	356.422	1.787	30	1	FDEF	
C=C1[C@@H]2C[C@]3([C@H](C[C@@H]2O)[C@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@H]2[C@@H]3C[C@@H]45)[C@@H]1O	105320188	AZAZKLKDEOMJBJ-ZTPUJYMGSA-N	359.510	1.792	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)[C@@H](OC(=O)C(C)=CC)C(C)=C1C(=O)C=C(C)[C@H]12	2356450962	PHMGTWLYHMQYHV-QRIFCXAISA-N	358.390	1.798	30	1	FDEF	
O=C(COc1ccc2c(c1)CN[C@H](C(=O)Nc1ccc(F)cc1)C2)NO	45356725	PWLNUYVAVOBDEP-INIZCTEOSA-N	359.357	1.363	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)/C(C)=C\CO)[C@H]12	238784252	VSSKJOWJRGBTGI-AAHYQJLRSA-N	362.422	1.984	30	1	FDEF	
COC(=O)[C@H]1C[C@@]2(C=O)CC[C@@]13Nc1ccccc1[C@@]31CCN(C(C)=O)[C@H]21	238738852	OXSVCUBKICKETK-RMLALMNNSA-N	368.433	1.882	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2CC(=O)C(=C)[C@H]12	238734102	ZZRXABMDCRXLOC-ZSNIQZRCSA-N	358.390	1.800	30	1	FDEF	
COC1=C/C(=c2/[nH]c3n(c2=Nc2c(C)cccc2C)C=CNC=3)C=CC1=O	263592108	HLVVTHUJHRKOJV-OSPAEEFESA-N	360.417	1.255	30	3	FDEF	
COC(=O)[C@]12Oc3ccc(O)cc3[C@@H]1C(=O)C(O)=C2c1ccc(O)c(O)c1	14718530	MWJUVQKVZFIANK-DNVCBOLYSA-N	370.313	1.743	30	1	FDEF	endogenous,in-man
C=C1C[C@H]2O[C@H]([C@H]3[C@@H]2[C@](C)(O)[C@@H](O)C[C@@H]3C(C)C)[C@](C)(O)CC[C@@H]1O	59779174	SUIXMZMMFNVBIF-LCOWVNISSA-N	354.487	1.626	30	1	FDEF	
C[C@]12C[C@H]3O[C@@]34[C@@H](CCC3=CC(=O)CC[C@@]34C)[C@@H]1CC[C@]2(O)C(=O)CO	118917281	FJCQSIDXADHVFH-SCYQBSACSA-N	360.450	1.942	30	1	FDEF	
C=C1CC[C@H](C=CC)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@@]1(C)O)[C@@H]23	2356584064	RUQAEVJQCWAAPZ-FORWCCJISA-N	361.438	1.749	30	1	FDEF	
C=C[C@]1(C)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@]2(O)C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	2356654461	XGUOXZLREBJKDX-WDYSCTGBSA-N	362.422	1.836	30	1	FDEF	
C=C1[C@@H]2[C@@H]3OC(=O)C(=C)[C@H]3C[C@H](OC(C)=O)[C@]2(C)[C@H](O)C[C@H]1OC(C)=O	2356692609	DYPXGINTNOGADL-PAKAIJKFSA-N	364.394	1.295	30	1	FDEF	
C/C=C1\CN2[C@H]3C[C@]45c6ccccc6N[C@@]4(O3)[C@H]2C[C@H]1[C@]5(C=O)C(=O)OC	257530867	RHBAENOZUZWALZ-ZZWUBZPJSA-N	366.417	1.815	30	1	FDEF	
C[n+]1c(-c2ccc(/C=N/N[C@@H]3N=NC(=S)N3N)cc2)cn2ccsc21	299818146	LPDPHJRIDSYOCX-QOSBVPTNSA-N	371.475	1.626	30	1	FDEF	
CC1(C)CC=C[C@H]([C@H](COC(=O)c2ncc(C#N)[nH]2)S(C)(=O)=O)C1	169701502	CBFFXTAVHUPHPB-AAEUAGOBSA-N	351.428	1.844	30	1	FDEF	
CN(CCCNC(=O)[C@@H](Cc1ccccc1)C(=O)NO)c1ccccc1	35270468	SUVYEXLYYNZZGT-GOSISDBHSA-N	355.438	1.993	30	1	FDEF	
O/N=C\c1cc[n+](COC/C=C\COC[n+]2ccc(/C=N/O)cc2)cc1	40422375	XYRZNHHPDRUQRO-UPHRSURJSA-P	358.398	1.082	30	1	FDEF	
COc1ccc(COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc1OC	82065067	GHMYKTJPHUNTPT-AWEZNQCLSA-N	363.414	1.984	30	1	FDEF	
CC(C)CCNC(=O)[C@@H](CCCCCC(=O)NO)NC(=O)c1ccco1	40577083	JTNDVLLDJRNOCA-CQSZACIVSA-N	367.446	1.996	30	1	FDEF	
Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(N)c1=O	587891114	ODFDOFBOHGSJQY-UHFFFAOYSA-N	364.232	1.985	30	1	FDEF	
C=C1C[C@H](OC(=O)[C@@H](C)CO)[C@H]2[C@@H](C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](O)C[C@@H]12	1857621006	PMEAIKAPEVRFCE-JFTHUOISSA-N	350.411	1.217	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@]1(C)[C@@H](O)CCC(=C)[C@@H]21	2356501590	GSFTYBWBSKQRGH-SPABQMGBSA-N	362.422	1.672	30	1	FDEF	
O=C1[C@@H]2O[C@@H]2[C@@]23CC[C@@]45[C@H](CCN1[C@H]24)c1cc2c(cc1N5C(=O)C3)OCO2	2356713202	BMYRMSHKKOZZKI-YMVISGFHSA-N	366.373	1.150	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1C(=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	101326283	NHJUGASJCCCIPS-FSPSIFDESA-N	364.394	1.333	30	1	FDEF	
CC(C)[C@@H](Cc1ccccc1)NC(=O)C[C@H](N)C(=O)N1CCC[C@H]1C#N	28473684	RXYQORMYEGIIIL-OKZBNKHCSA-N	356.470	1.602	30	1	FDEF	
C/C=C/c1ccc([C@@H]2[C@@H](C#N)N(C(=O)CN3CCOCC3)[C@H]2CO)cc1	95898285	KJLVFPZXKUGLPF-XAAJGVHKSA-N	355.438	1.231	30	1	FDEF	
C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCCC[C@@H]1C(=O)O	13747314	ZPKYGEYFYLZDSX-CFVMTHIKSA-N	364.467	1.498	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C/C)[C@H]12	14820280	OUCLBKPZGHAPKI-PFNWYZTJSA-N	362.422	1.958	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1CC=C(C(=O)O)[C@@H](O)CO	2356521547	CBJRVSWMDLZAQD-YDWUEFBCSA-N	368.470	1.483	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(CO1)[C@@H]1CC=C(C)[C@@H]21	2356596145	BAEQZLZMQQHROD-PEUATVKMSA-N	360.406	1.690	30	1	FDEF	
CC[C@@H](C)ON([C@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(OC)cc1	28647456	UZLNTZNPSMNCRL-DOMZBBRYSA-N	374.459	1.946	30	1	FDEF	
COC1=C[C@H](C(=O)NCCNC(C)=O)[C@]2(C)Cc3ccccc3[C@H]2CC1=O	36381808	VODMCNXFEHACFM-CBGDNZLLSA-N	370.449	1.704	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)O[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)C[C@H]3O	38231073	UFLGQPOBCWRADC-UJALFQOCSA-N	368.426	1.310	30	1	FDEF	
C=CCn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)[C@H](C)CN2	82210726	OZBUVOSAPKUJSQ-GFCCVEGCSA-N	369.425	1.753	30	1	FDEF	
CC1=C[C@@H]2O[C@H]3[C@H](O[C@H]4CCCCO4)[C@@H](O)[C@](C)([C@@]2(C=O)CC1)[C@]31CO1	253637504	GEBPUMCVRSRQBM-LPFFFRQSSA-N	364.438	1.741	30	1	FDEF	
O=C[C@@H]1CCCN1C(=O)[C@@H]1CSCN1C(=O)CC1Cc2ccccc2C1	13737622	PXBNLQKLEFHKCH-ROUUACIJSA-N	372.490	1.883	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)CO[C@@H]3O	100162934	ZGXVZQZFVYSUDU-SSXNDUOVSA-N	362.378	1.169	30	1	FDEF	
C=N[C@@H](C(=O)N[C@@H]1C(=O)[C@H]2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1	34118669	FKZMKCZIADWGQT-WHPHWUKISA-N	360.435	1.707	30	1	FDEF	in-vitro
C=C[C@]12CNCC[C@@H]1[C@](C(=O)OC)(c1[nH]c3ccccc3c1C=O)CO2	14693454	NYHDCCXVPFWHFN-VDGAXYAQSA-N	354.406	1.956	30	1	FDEF	biogenic
N#C[C@H]1CCCN1C(=O)CNCCN1CCN(c2cccc(F)c2)C1=O	43059215	PVVBQNKCEZAFPT-MRXNPFEDSA-N	359.405	1.172	30	1	FDEF	
Oc1ccc2c3c1O[C@H]1[C@]34CCN(CC3CC3)[C@H](C2)[C@]4(O)CC[C@@]12CO2	195394674	IOCPLHBVEWTIOU-TZSPXAHUSA-N	355.434	1.725	30	1	FDEF	
COc1cc(/C(N)=N/O)cc(OC)c1OCc1cccc(/C(N)=N/O)c1	96910502	GFLAQRXQPBRIRW-UHFFFAOYSA-N	360.370	1.472	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CC[C@@](C)(O)[C@H]3[C@H](OC(=O)/C(C)=C\C)[C@H]12	238755510	RDPOODRUMBKGIJ-GECFANTESA-N	364.438	1.894	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@]34O[C@@H]3CC/C(=C\[C@H](OC(=O)C(C)C)[C@H]12)CO[C@@H]4O	238785635	NDRQBQKTNMQKBC-ODUHABKMSA-N	364.394	1.249	30	1	FDEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@]2(COC(CO)=CC2=O)N1	587834864	MSKYKHOKZSFXGQ-VXJOIVPMSA-N	356.191	1.793	30	1	FDEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(CN(C)C(CN)=CC2=O)N1	587759600	GZUGOQAFCQISAN-ABKXIKBNSA-N	368.250	1.675	30	1	FDEF	
Cc1ccc(S(=O)(=O)/N=C(\O)NCCc2ccc(O)c(O)c2)cc1	1862267	NYYUEQQQNDUTBJ-UHFFFAOYSA-N	350.396	1.841	30	1	FDEF	
N#Cc1ccc(N[C@H]2CN[C@H](C(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)C2)cc1Cl	28461713	DVEIKFQBMOORMY-IMNPFHOJSA-N	355.829	1.867	30	1	FDEF	
O=C1CC[C@@]23Oc4ccc(O)c5c4[C@@](Oc4cccc1c42)(O3)[C@@H]1O[C@H]1[C@H]5O	2356571169	KMEFIGLUOCJXJM-UHZRXMQZSA-N	366.325	1.990	30	1	FDEF	
C[C@@H]1CC/C(=N/Nc2ccccc2C(=O)O)c2ncc(C(=O)O)c(=O)n21	40466119	HLVACOKQXMSDTJ-ACLKWTDMSA-N	356.338	1.811	30	1	FDEF	
C[C@@](CCn1ccc(C2=CCCCC2)cc1=O)(C(=O)NO)S(C)(=O)=O	84620134	XNWKOYZVCNULMD-QGZVFWFLSA-N	368.455	1.505	30	1	FDEF	
COC(=O)[C@@H]1[C@H]2C[C@H]3N(C)[C@@H](N4CC[C@]15c1ccccc1N[C@]345)[C@@]21O[C@@H]1C	2356347293	FHTDYQPJENJJDD-QOPIZFGLSA-N	367.449	1.372	30	1	FDEF	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	2356553447	ZNXWNDXTTDNJKD-UNCFKUABSA-N	364.438	1.902	30	1	FDEF	
CN(C)/C(=N\S(N)(=O)=O)C1=CC(C)(C)Oc2ccc([N+](=O)[O-])cc21	29570269	CSKYXUFLWUGDMZ-SSZFMOIBSA-N	354.388	1.313	30	1	FDEF	
C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@@]3(O)[C@@]1(C)CO1	2356693221	CDLFKJLFYKQREE-WUKXZINWSA-N	364.394	1.082	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)C(=CC)CO)[C@@H]12	2356688060	KIURVBZLCHKNCM-JLRJGCTMSA-N	360.406	1.736	30	1	FDEF	
C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2	2356841012	NDVAKIVNGUBZDG-CGTJXYLNSA-N	371.481	1.973	30	1	FDEF	
COC1=C(OC)[C@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O	139218826	WGAYWVXZSTXSBK-KRYHZZBUSA-N	359.422	1.992	30	1	FDEF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)O[C@@H](CC(C)=O)C[C@H]3OC	15204293	WIXFPFOILOMAPF-WCBMZHEXSA-N	362.334	1.825	30	1	FDEF	biogenic
CCC/N=C(\N)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O	169311068	OOGXDZWLEJMMJU-ARFHVFGLSA-N	368.478	1.163	30	1	FDEF	
N#CCCN1C[C@H](O)CN(C(=O)c2cccc(C(F)(F)F)c2)CC1=O	105851027	FCTHHRHNCZAQLO-ZDUSSCGKSA-N	355.316	1.264	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(COC(=O)C(C)(C)O)=CC[C@@H]12	2356498150	KJTMBRWYNYBORC-JKSUJKDBSA-N	350.411	1.817	30	1	FDEF	
CC=CC(=O)[C@@]1(O)[C@@H](OC(=O)C(C)C)[C@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H](O)[C@H]1C	2356606638	XCPJVGGECZUKNO-ZFSHZIORSA-N	368.426	1.009	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)[C@H](OC(=O)C(C)C)[C@H](O)[C@@]12O	2356651211	FZIMMWCUIWUUCH-PASDCYSWSA-N	350.411	1.814	30	1	FDEF	
COC(=O)C(=CC[C@@H]1[C@@H]2CC[C@H](O)C(C)(C)[C@@H]2[C@H](O)C[C@]12CO2)[C@@H]1CO1	2356725789	UBWLAGCFXARENL-VTZKHKGESA-N	366.454	1.438	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H](N(C)C)[C@@H](O)[C@@]2(C)[C@@]12CO2	28013857	OUZMXLBDQGEHAL-GOKFXCSCSA-N	351.443	1.123	30	1	FDEF	
N#Cc1ccc(OCCCON2C(N)=NC(N)=NC23CCCCC3)cc1	72105223	KYQFQMONTQFAMM-UHFFFAOYSA-N	356.430	1.864	30	1	FDEF	
COC(=O)c1cn([C@H]2COC3=C(Cl)C(=O)C(=O)c4cccc2c43)nn1	96934609	XAJVHLQKZKUDPN-JTQLQIEISA-N	359.725	1.357	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(CO)=C\[C@@H](OC(=O)/C(C)=C/C)[C@H]12	523042292	WWQFQBLLNPLMNS-CWEPOXSGSA-N	362.422	1.984	30	1	FDEF	biogenic
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(CCO)c1	587885569	OYTCVZTZFNWELF-UHFFFAOYSA-N	352.221	1.893	30	1	FDEF	
COc1ccc(Cl)cc1C#Cc1nn(C)c2ncnc(NCCN)c12	587913613	YXEDWMKJLNLWPN-UHFFFAOYSA-N	356.817	1.796	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(=O)C(=CC)CO)=C[C@@H](O)[C@@H]12	2356558166	NNYNSZLGEMFPBE-KZNAEPCWSA-N	362.422	1.984	30	1	FDEF	
C=C(C)[C@@H]1CC=C(CN(OC)[C@@H]2O[C@@H](CO)[C@H](N=[N+]=[N-])[C@@H](O)[C@@H]2O)CC1	299835494	WFMWGEUXTAXSPK-DYSFYUKASA-N	368.434	1.270	30	1	FDEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(S(C)(=O)=O)cc3[nH]2)C1=O	587038002	BSPVONWOMFOGQB-GFCCVEGCSA-N	365.436	1.759	30	1	FDEF	
CC(=O)NCCSc1nonc1C(=NO)N[C@H]1Cc2ccc(F)cc21	1857615720	IWTLWDCOKRYTFP-LBPRGKRZSA-N	365.390	1.460	30	1	FDEF	
CC1=CC(=O)/C(=C2\C=C(C(=O)NCc3ccc4c(c3)OCO4)NN2)C=C1C	104027797	MVMDPFWCEPKAJX-CCEZHUSRSA-N	365.389	1.753	30	3	FDEF	
C=C1C(=O)O[C@@H]2[C@H](O)C(C)=CCCC(C)=CCC[C@](O)(CO)[C@H](O)C[C@H]12	2356554409	OZILXJUBBKPMRE-KLBVCGFUSA-N	366.454	1.386	30	1	FDEF	
CC(=NC[C@@H](O)CO)c1c(O)n(-c2ccccc2)c2ccccc2c1=O	2356844992	OALVKBBSXJXWMP-OAHLLOKOSA-N	352.390	1.859	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)[C@@H](C)CO)[C@@H]12	30726818	VOOFFTMORIBISQ-LIHWBDTKSA-N	350.411	1.673	30	1	FDEF	biogenic,in-vitro
C[C@@H](/C=C/c1ccccc1)N1CCN(c2ncc(C(=O)NO)cn2)CC1	35979556	JMUDLVWSKDYNSZ-KIUWMYQTSA-N	353.426	1.820	30	1	FDEF	
CCCCCCCCCNS(=O)(=O)N[C@H](CC(=O)O)C[N+](C)(C)C	36338599	BUGTYOXJGRUYIB-OAHLLOKOSA-O	366.548	1.711	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@H](CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	238761854	LTQGWJPBAKGMGL-JRYAOYAESA-N	362.422	1.529	30	1	FDEF	
CO[C@@H]1O[C@H](CNC2=CC(=O)c3ccccc3C2=O)[C@H]2OC(C)(C)O[C@@H]12	1857652566	SEHFZBMCKYCPGJ-VDHUWJSZSA-N	359.378	1.431	30	1	FDEF	
O=C1C=CC=C/C1=C1\NN=C(S[C@@H]2CC(=O)N(c3ccccc3)C2=O)O1	100565140	HNCRJRCFKCGWFL-IZCBMXNHSA-N	367.386	1.849	30	1	FDEF	
C[C@@](O)(C(=O)N1CCN(/C(=N\C#N)Oc2ccccc2)CC1)C(F)(F)F	100837481	HUNACMQVVHOXOO-HFITWMCCSA-N	370.331	1.360	30	1	FDEF	
C=C1C[C@@H]2OC(=O)C3=C[C@H](O)C[C@@H]([C@@]32CO)[C@]12C[C@H](c1ccoc1)OC2=O	2356593849	ZAZROHOZFKJEQC-QXZAJCAHSA-N	372.373	1.425	30	1	FDEF	
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1nccs1	84604701	GJXMMEVVMADPSO-ZDUSSCGKSA-N	361.427	1.166	30	1	FDEF	
C/C=C/c1ccc([C@H]2[C@@H](C#N)N(C(=O)CN3CCOCC3)[C@@H]2CO)cc1	95898287	KJLVFPZXKUGLPF-PTWFHZBFSA-N	355.438	1.231	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@]1(C)[C@@H]2C(C)=CC[C@H]1O	238735045	MFBXVHFBISQHLH-BHXXWERSSA-N	362.422	1.670	30	1	FDEF	biogenic
COc1cccc2c1C(=O)c1c(OC)cc(/C=N/NC(N)=S)cc1C2=O	473160616	YPNJXFQNLVQXND-DNTJNYDQSA-N	369.402	1.646	30	1	FDEF	
C=c1[nH]/c(=C\c2cccnc2)c(=O)n1N=Cc1cccc(Br)c1	957574184	IRYDMACITHOMRN-KCBUCSRPSA-N	369.222	1.455	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@@H]1[C@@H](O)C=C(C)[C@]21O	2356487602	GBOICSBDXZIUKE-SQPDSBPRSA-N	360.406	1.590	30	1	FDEF	
CC(C)C[C@@H](NC(=O)N1CCC(N2CCCCC2)CC1)C(=O)NCC#N	82061394	AJIVLVRFOBOIKL-QGZVFWFLSA-N	363.506	1.701	30	1	FDEF	
Cc1cc2c(=O)n(Cc3ccccc3C#N)c(N3CCC[C@@H](N)C3)nc2[nH]1	84617906	PCJJNURFVMXJPE-MRXNPFEDSA-N	362.437	1.881	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(C)[C@@H](O)[C@@H](O)C[C@@](C)(C(=O)O)[C@@H]1C[C@@H]3O	199395605	OQJXOOXQHWUZEZ-IGSSAKIGSA-N	364.438	1.132	30	3	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](OC(=O)[C@H](C)CC)[C@@]3(C)[C@@H](O)[C@H]12	238763898	ZYRGDDGUVWVJPL-XMXYOEEJSA-N	366.454	1.830	30	1	FDEF	
C=C(C)[C@@H]1CC=C(CN(OC)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2N=[N+]=[N-])CC1	299835589	WTCWPACUAJYXKI-HDKMNVHJSA-N	368.434	1.270	30	1	FDEF	
C#CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1	169340702	QFRYDFCKSSJYOK-NRFANRHFSA-N	358.353	1.693	30	1	FDEF	
CN(C)c1ccc(Nc2c(NCCCCCC(=O)NO)c(=O)c2=O)cc1	1857768725	WQQMBGOPHGNUHO-UHFFFAOYSA-N	360.414	1.570	30	1	FDEF	
CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)[C@@H]3C=CC(=O)[C@@]31C)OC(=O)[C@@H]2C[C@@H](C)O	2356565118	PRUWJMBEBMDNFV-ATYRBGPVSA-N	350.411	1.648	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1C[C@@H](OC(=O)C(C)=CCO)C(=C)[C@H]12	2356693081	WWSYEWWKDKWTKC-PVWHLQNVSA-N	360.406	1.448	30	1	FDEF	
CC(C)C(=O)O[C@H]1[C@]2(C)[C@H](C)CC[C@H]3O[C@@]32C(=O)[C@@]12C(=O)O[C@@H]1O[C@@]12C	2356821341	FZOPETASOJKMPS-NTMUBXNRSA-N	364.394	1.369	30	1	FDEF	
C[C@@H]1CC[C@]2(C)C(CO)=CCC[C@H]2[C@]1(C)C[C@@H](O)[C@]1([C@H](O)CO)CO1	85562824	DUKXUMCPEQZDSD-PETXSRQSSA-N	354.487	1.631	30	1	FDEF	
CCCCCCCC[C@H](CC(=O)OC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O	238786124	QEALUJPEMKLTBE-NLHADHJGSA-N	362.463	1.513	30	1	FDEF	
N#Cc1cnc(=NC2CC3(C2)CC(Oc2ncccc2C(N)=O)C3)[nH]c1	1857560234	MCKVKOFBTGBSHJ-UHFFFAOYSA-N	350.382	1.066	30	1	FDEF	
C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccs1	2356318360	JGOQBVNVEYEXPP-XHSDSOJGSA-N	369.556	1.855	30	1	FDEF	
CC(C)[C@H](S)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3	26732484	ICVAKVXFPOSUDK-YDHLFZDLSA-N	362.451	1.414	30	1	FDEF	
CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCC3)[C@H]2C#N)cc1	95897930	TYROEESTASBGBE-XUVXKRRUSA-N	351.450	1.579	30	1	FDEF	
CO/N=C1/CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	1772571102	VWOIFQZBOVNOIX-KLOSPSRUSA-N	370.449	1.959	30	1	FDEF	
COc1cc(/C=N/n2cnnc2SCc2cc(=O)c(O)co2)ccc1O	1772582365	GDDYNWAALIXMNO-NGYBGAFCSA-N	374.378	1.826	30	1	FDEF	
CC(C)=CC(=O)O[C@@H]1[C@H]2[C@H](C)C(=O)O[C@H]2[C@H](O)[C@H](C)[C@H]2C=CC(=O)[C@]21C	15111209	DLISCHVYLYGCNV-YSYYMREGSA-N	362.422	1.814	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]1(CCC[C@@]2(C)COC(=O)[C@H]21)COC3=O	15199446	HXTZXDWMLRAQTL-VWGMWKOWSA-N	360.406	1.405	30	1	FDEF	biogenic,in-vitro
O=S(=O)(N/N=C/c1cccc[n+]1[O-])c1ccc(Br)cc1	169319637	LQHISNFMFHOZQD-NTEUORMPSA-N	356.201	1.395	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)CNC(=O)c1ccc(NC(=O)C(F)(F)F)cc1	169310706	ZCTZDRRIVCTEJP-LBPRGKRZSA-N	368.315	1.432	30	1	FDEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1Cl)S(=O)(=O)C(F)(F)F	10450339	DMOSKQSAXOUGKB-ZETCQYMHSA-N	360.741	1.886	30	1	FDEF	
CC(=O)OCC1=C2[C@H](OC(C)=O)C(C)=C=CCC[C@]3(C)O[C@H]3[C@@H]2OC1=O	2356484208	MHLJPRBQAUGTFD-NNQWPHDGSA-N	362.378	1.756	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@H]12	2356617498	GWQOKSGICREUKH-ZJPYXAASSA-N	362.422	1.982	30	1	FDEF	
COc1ccc(OC)c(-c2c(C#N)c(N)nc(N3CCOCC3)c2C#N)c1	28875499	GPAPNEQMWXTJCF-UHFFFAOYSA-N	365.393	1.928	30	1	FDEF	
C#CCN1C(=O)COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc21	45289656	YKHVDPLCPFTZIL-UHFFFAOYSA-N	350.305	1.985	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)C[C@@H](OC(=O)C(C)C)[C@@H]12	254045353	IAKJNLGPQQXWAV-BRWVUGGUSA-N	350.411	1.673	30	3	FDEF	
COc1cc([C@@H](C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC	14968172	WGUCJULKGMTPOP-CYBMUJFWSA-N	358.398	1.714	30	1	FDEF	in-vitro
C=C1C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)C(=O)N(CCO)[C@H]5[C@@H]2C[C@H]1C(=O)[C@@H]63	100899224	SOOGRVQQQMCVQZ-PBLBOJMCSA-N	369.461	1.736	30	1	FDEF	in-vitro
CN(C)CCO/N=C1/c2ccncc2C(=O)c2cn(CCN(C)C)cc21	101098903	PGWQRUIVCGBRLG-UZYVYHOESA-N	355.442	1.320	30	1	FDEF	
CC1=C[C@H]2O[C@@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](O)[C@](C)([C@@]2(CO)CC1)[C@@]31CO1	27653298	ALCDANJSCTYEQL-JWYIDPQISA-N	366.454	1.534	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C)[C@]13O[C@@H]1[C@@H]1O[C@@]1(C)[C@@H]23	2356730784	HFVIDNCEEKEUGB-HJGLCRBJSA-N	358.390	1.847	30	1	FDEF	
C=CCNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	39632136	NLZYMHAOUDNJEF-UHFFFAOYSA-N	360.389	1.320	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C[C@H](OC(=O)/C(=C/CO)CO)[C@H]12	136253403	VWJYWGYJIDQUEG-CTQNWXRTSA-N	362.422	1.984	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)OC	2356672962	DCYKYFYDBJFJHO-RWSANZMKSA-N	360.406	1.116	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CC[C@@H](OC(=O)C(C)C)C3=C[C@@H](OC3=O)[C@H]12	2356679917	MICXHPXXJBFMET-KLHDSHLOSA-N	362.378	1.216	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CC(C)C)cc3)[C@H]2C1	95663870	FHENCCKZWFFWDZ-OPYAIIAOSA-N	354.450	1.602	30	1	FDEF	
CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3ccc(C#N)cc3)ccc21	95581893	SQZIXKTYIKSQQC-JYRVWZFOSA-N	370.386	1.848	30	1	FDEF	
CC(C)C1=C2[C@H]3CC=C(CO)[C@@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1=O	238789015	PBOOPUJZBAKVMB-BUBARFBOSA-N	350.455	1.349	30	1	FDEF	
COC(=O)c1cn([C@@H]2COC3=C(Cl)C(=O)C(=O)c4cccc2c43)nn1	96934608	XAJVHLQKZKUDPN-SNVBAGLBSA-N	359.725	1.357	30	1	FDEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](C#N)N(C(=O)CN2CCOCC2)[C@H]1CO	95797193	IHVCVTUFPWZREJ-HWFVYHOJSA-N	355.438	1.231	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CO)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12	238763612	WCFCRMUJJLMZMM-QPJGEGKNSA-N	350.411	1.672	30	1	FDEF	biogenic
COc1nc(N)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881537	OVMXZYQOFQDVOZ-UHFFFAOYSA-N	365.220	2.085	30	1	FDEF	
O=C(NO)c1ccccc1OC[C@@H](O)Cn1cc(-c2ccccc2)nn1	169324509	SLNDSPVJZANGSX-AWEZNQCLSA-N	354.366	1.504	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@@]3(CO3)[C@@H]21	2356307020	VVMMBNYUQADQMP-XFJQVIQYSA-N	360.362	1.377	30	1	FDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)C2CC2)[C@H]1c1ccccc1	2356400911	NKVZNTWXZWPMKI-UWVAXJGDSA-N	357.454	1.975	30	1	FDEF	
C=C(CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)C(C)=CC)[C@@H](C1)N2C)C(=O)OC	2356563708	AOYQAZNNRNVKSE-CAOSSQGBSA-N	365.426	1.762	30	1	FDEF	
C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2c(c1)OCO2	2356841014	NDVAKIVNGUBZDG-SZMVWBNQSA-N	371.481	1.973	30	1	FDEF	
Cc1cc(Nc2ccc3c(n2)C(=O)N(C/C(O)=N/CCCO)C3)n(C)n1	82083513	AMYRJLLMTDLVSE-UHFFFAOYSA-N	358.402	1.162	30	1	FDEF	
CCOC(=O)c1cn([C@H]2COC3=C(Cl)C(=O)C(=O)c4cccc2c43)nn1	96934611	YQVJYPCWGPQSSN-NSHDSACASA-N	373.752	1.747	30	1	FDEF	
Cc1ccc(S(=O)(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)cc1	8670188	RDNGXONFJJHMHB-PXNMLYILSA-N	363.351	1.944	30	3	FDEF	
O=C(NCCc1cnc[nH]1)C(Cc1ccc(O)c(Br)c1)=NO	2356570154	YABXYTQZJQCRRH-UHFFFAOYSA-N	367.203	1.609	30	1	FDEF	
CCc1c(C)cc2c(c1O)C(=O)C1=C(C2=O)C(C)(C)O[C@]1(O)C(=O)OC	13366065	YRVWWGFREKZPIN-IBGZPJMESA-N	360.362	1.609	30	1	FDEF	biogenic,in-vivo
CC(C)(CNC(=O)C1(C)CCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	45496676	PUHZEJJYYSFZNV-GJZGRUSLSA-N	366.481	1.904	30	1	FDEF	
COc1cccc(COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1OC	82065143	NDCNMDMTSYQXKB-AWEZNQCLSA-N	363.414	1.984	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\C)C[C@H](OC(=O)/C=C(\C)CO)[C@@H]12	238744482	XASUPPZARYDYSP-OMGVFWKYSA-N	362.422	1.984	30	1	FDEF	biogenic
COC(=O)NCCc1n[nH]c2c1C(=O)C=C(Nc1ccccc1OC)C2=O	101930721	UFVDWNKZJYZYTB-UHFFFAOYSA-N	370.365	1.692	30	1	FDEF	
CC(=O)OC[C@]12CC[C@@H]3[C@H](C=C(C)[C@H](OC(C)=O)[C@@H](O)[C@@H]1O2)C3(C)C	2356527744	ISKWCIOBLSJVHG-MPTZMVSHSA-N	352.427	1.992	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@H](C)CCCO)[C@H](O)[C@@H]12	2356533779	SLCSQFRHNQJIOD-OFIKQIQMSA-N	352.427	1.753	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@H](OC(=O)C(C)C)[C@@H]12)O3	2356571449	RHVYFOFKEZHFKR-BCMQRBDUSA-N	366.410	1.231	30	1	FDEF	
CCCC=CC=CC(O)=C1C(=O)N[C@@H](C[C@](O)(C(=O)O)C(C)C)C1=O	2356626818	KFPNOBOIRHFOMC-KPZWWZAWSA-N	351.399	1.640	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]2[C@@H](/C=C(/C)[C@@H]3C[C@H]13)OC(=O)[C@@H]2C	523041876	UTGJUGKMVUPHSS-YHFCKLIISA-N	362.422	1.529	30	1	FDEF	biogenic
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@H]1CC[C@@]2(O)C(=O)CO	2356677750	XGRPDOONUXQWRT-JEONPJCZSA-N	360.450	1.846	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(C(=O)O)[C@H]1C[C@H]3O	40392879	XQDWXCVQCUOQHW-OPBMPMSJSA-N	364.438	1.132	30	1	FDEF	biogenic,in-vitro
COCC#Cc1ccc([C@@H]2[C@@H](C#N)N(C(=O)NC3CCCC3)[C@@H]2CO)cc1	95897772	JOBAYBUOLDWBGX-VAMGGRTRSA-N	367.449	1.989	30	1	FDEF	
C=C(C)[C@@H]1CC=C(CN(OC)[C@@H]2O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H](O)[C@H]2O)CC1	299833379	RVGIOHPSROHANK-NWHWRWDZSA-N	368.434	1.270	30	1	FDEF	
C=C1C[C@]2(CC[C@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)OC1=O	169295533	MVSABGMEQVNJCP-NIJGLQITSA-N	369.417	1.418	30	1	FDEF	
CC(C)=C[C@@H]1O[C@]23C(=O)[C@@H]4O[C@@H]4C(=O)C2=C[C@@H]2[C@H](CC[C@@]2(C)O)[C@@]3(C)C1=O	2356424777	VHUQMNTVPSYOHV-KYDLQQNZSA-N	372.417	1.302	30	1	FDEF	
CC1=C2C(=O)[C@H](C(C)C)C[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@](C)(O)[C@@]2(O)CC1	2356544235	IKMKRVIHSCZYGK-NTSZXJHNSA-N	366.454	1.913	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@](C)(O)[C@@H]1CC(=O)[C@@](C)(O)[C@H]21	2356545062	CKBHRSCVTFEJNI-PUIRBNDGSA-N	352.427	1.236	30	1	FDEF	
CC(C)C[C@@H](C#N)NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1	653859696	TZGLLUDSNWDOSV-HOCLYGCPSA-N	374.441	1.472	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@]3(C)O[C@@H]3C[C@@H](O)[C@@]12C	2356331480	JHAYXWWXUGLOHK-BGWIEMOMSA-N	364.438	1.990	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@H](CO)CCC/C(CO)=C/[C@H]2OC(=O)C(=C)[C@@H]21	100065807	RJHSXEZOOUJAQE-WYLIZHMTSA-N	350.411	1.673	30	1	FDEF	
C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	118913130	IIBOWSHDTFRYKU-OOFHNWMZSA-N	362.466	1.926	30	1	FDEF	in-vitro
CC1(C)O[C@H](CO[P@]2(=O)OCc3ccccc3O2)[C@H](C(=O)NO)O1	64361434	LIWFMQDCXSUFSQ-FLXNLOQFSA-N	359.271	1.746	30	1	FDEF	
O=C(NO)c1cnc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)s2)nc1	72126851	LGIHMPQXFSKLKK-UHFFFAOYSA-N	359.327	1.766	30	1	FDEF	
C[C@@H](O)[C@H](N[C@H]1CCOc2cc(C#Cc3ccccc3)ccc21)C(=O)NO	1772627310	FFHZCSYFYBHUQQ-WNYOCNMUSA-N	366.417	1.754	30	1	FDEF	
CCN[C@H](C#Cc1c(F)ccc2c1/C(=C/c1[nH]ccc1OC)C(=O)N2)CO	14947110	VEZVYTFKYSTCLC-XTCQQWIJSA-N	369.396	1.977	30	1	FDEF	
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H]3C[C@@H](O)CN3)c21	14947119	AWZLLTSFYOFJHT-QNWYCTJYSA-N	367.380	1.729	30	1	FDEF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](O)C[C@H](C)[C@H]2[C@@]1(C)C(=O)C=CNC(N)=O	2356543580	UEHWIVHNYSCUMK-SNMFLREKSA-N	364.486	1.970	30	1	FDEF	
CC(C)C[C@@H](NC(=O)c1ccc(N2CCN(C)CC2)cc1)C(=O)NCC#N	82061317	HKPLVQFKCVTCTJ-GOSISDBHSA-N	371.485	1.223	30	1	FDEF	
C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC[C@@H](C#N)C1	95582834	CAQNSLRCRMSKBV-MNOVXSKESA-N	352.398	1.326	30	1	FDEF	
C=CCn1cc([C@@]2(C)N[C@H](C)Cc3c(OC)ccc(OC)c32)c(O)nc1=O	963641841	XVIXIGIRBDKPNR-MPBGBICISA-N	371.437	1.950	30	1	FDEF	
N#Cc1ccc(N2C[C@H]3[C@@H](C2)OCC(=O)N3Cc2ccc(F)cc2)nc1	2356315589	NBSIVVAIWFKVBI-DLBZAZTESA-N	352.369	1.709	30	1	FDEF	
COc1ccc(S(=O)(=O)N2CCCSC(C)(C)[C@@H]2C(=O)NO)cc1	3821482	CYYCSKFJEOSZTF-ZDUSSCGKSA-N	374.484	1.475	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1[C@H](O)C=C1CCOC1=O	2356347555	IYCXNKJHPOTXFR-ODQAOENWSA-N	350.455	1.963	30	1	FDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@H](O)[C@@H]3[C@](C)(C(=O)O)CC[C@@H]4C[C@]34[C@@]2(O)C(=O)C1	2356402938	VMXWBYJIKIBRRH-ONIAIOSSSA-N	362.422	1.052	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C=C(CO)C2=CC(=O)[C@@](C)(C[C@H]3OC(=O)C(=C)[C@@H]13)O2	2356538739	OTGBKMRHZRRKBB-GTACMHHNSA-N	360.362	1.136	30	1	FDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)C[C@](C)(C(=O)O)[C@H]1C[C@H]3O	2356561066	OQJXOOXQHWUZEZ-ABBXEKEBSA-N	364.438	1.132	30	1	FDEF	
C[C@@H]1C2=C3[C@@H]4[C@H](OC(=O)N4CC[C@@H]3[C@]3(C=CC4=C3C(=O)CCN4)[C@H]1C)[C@H]2O	2356790459	FPMLMLWLMAKFIJ-AIKJLVQPSA-N	368.433	1.525	30	1	FDEF	
COC1=C(OC)[C@H]2[C@H]3Cc4cc5c(cc4[C@]2(CC1=O)CC(=O)N3C)OCO5	85531264	TYRCFOVJFBOYRA-XSXHMXBXSA-N	371.389	1.533	30	1	FDEF	biogenic,in-vitro
CCCCCCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1	95589881	APSZDONPODFPJQ-UHFFFAOYSA-O	369.315	1.818	30	1	FDEF	
C#CCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)O	263620803	NQDKQTDCZHVJEB-ROUUACIJSA-N	374.481	1.359	30	1	FDEF	in-vitro
N#C[C@@H]1CNC(=O)[C@@]12N[C@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12	963193294	JGOMNPXZZGINSX-PHPRGHSWSA-N	373.718	1.423	30	1	FDEF	
N#Cc1cccc(-c2ccc(C(=O)N[C@H](CCCNC(=N)N)C(=O)O)o2)c1	28707124	SXNDNKCFYGCOIJ-CYBMUJFWSA-N	369.381	1.265	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@H](CO)[C@H]1CC=C(C)[C@H]21	2356462264	LTQGWJPBAKGMGL-ZXLDYLNASA-N	362.422	1.529	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@]2(C)CO)[C@H]1C[C@@H](O)/C(=C/CO)C(=O)O	195497503	MEXBYSAGIOJJTO-UWMFIDPPSA-N	368.470	1.483	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@]34O[C@@H]3CC/C(=C/[C@H](OC(=O)C(C)C)[C@H]12)CO[C@@H]4O	238771557	NDRQBQKTNMQKBC-MEQJQUKRSA-N	364.394	1.249	30	1	FDEF	
O=CC(C=O)c1ccc(-c2nc3cc([N+](=O)[O-])cnc3[nH]2)cc1[N+](=O)[O-]	587262568	XNVKOANXIMCWKD-UHFFFAOYSA-N	355.266	1.923	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\COC(C)=O)C[C@H](O)[C@@H]12	14809480	MSFWFRHMADFLNO-SFTKYHCRSA-N	364.394	1.608	30	1	FDEF	biogenic
COc1cc(-c2nn[nH]n2)ccc1/C=C1\Oc2c(C(N)=O)cccc2C1=O	1857579926	UNIBAROCFQUNJP-AUWJEWJLSA-N	363.333	1.590	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]34O[C@@H]3CCC(=C[C@H](OC(=O)C(C)C)[C@H]12)CO[C@@H]4O	2356421529	NDRQBQKTNMQKBC-MDFYUQKCSA-N	364.394	1.249	30	1	FDEF	
N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2ccc(C(F)(F)F)cc2[n+]1[O-]	103147757	ABFKIEAXVRFCQB-UHFFFAOYSA-N	364.239	1.842	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)[C@](C)(O)[C@@H]1CC=C(C)[C@H]21	2356376817	ZSVRZIYWCGQHMU-NHAGCDNQSA-N	362.422	1.670	30	1	FDEF	
C[C@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)c1ccco1	61926626	BUHGBTKEPVWNHG-QGZVFWFLSA-N	373.390	1.261	30	3	FDEF	
C=C1[C@H]2C=C3[C@H](C(=O)OC)[C@@H]4[C@@]5(C)C(=O)O[C@@]4(CC[C@@H]5O)[C@@]3(CC2)[C@@H]1O	2356783713	MALNZFMESUARAT-XTHMGPCLSA-N	360.406	1.116	30	1	FDEF	
C[C@@](O)(C#Cc1ccc2c(c1)-n1nc(C(N)=O)cc1CCO2)[C@H]1CCCO1	215777929	UQEGOUUFOKATPY-UYAOXDASSA-N	367.405	1.188	30	1	FDEF	
N#CCNC(=O)[C@H](CC1CCCCC1)C(=O)Nc1cccc(C(N)=O)c1	38444326	XTCTWAWODOCOPS-INIZCTEOSA-N	356.426	1.950	30	1	FDEF	
O=C1[C@H]2CCCN2C(=O)N1CC#CCNC[C@H]1CCc2ccccc2O1	73275731	USSBJBBNQPGWBR-IAGOWNOFSA-N	353.422	1.400	30	1	FDEF	
CN1[C@H]2COC[C@H]1CC(OC(=O)c1cn(CC#N)c3c(F)nccc13)C2	220957608	XCAQXVJAJXHJEO-VXGBXAGGSA-N	358.373	1.717	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(CO1)[C@@H]1C[C@H](OC(C)=O)[C@@H](COC(C)=O)[C@H]21	197247287	PLPFMQGXHCYNFC-RGSCVMIKSA-N	364.394	1.394	30	1	FDEF	
CCc1ccccc1-n1c(C)cn2c3c(=O)n(CC#N)c(=O)n(C)c3nc12	621431770	IKZCCMDDPYHRGO-UHFFFAOYSA-N	362.393	1.533	30	1	FDEF	
C=C1C(=O)[C@]23C[C@@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	653722062	WZYJEEIAFBHYJS-DDSWNALCSA-N	362.422	1.195	30	1	FDEF	
CCCCCCCCCCCC[S@@](=O)C[C@@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O	169325169	HUSYWPAFNMYXEI-LQVNQTCBSA-N	363.564	1.711	30	1	FDEF	
COc1ccc2c(c1)N(C)[C@@H]1[C@H]3C[C@H]4[C@H](C(=O)O)[C@]21CCN3C[C@@]41O[C@H]1C	2356526520	AGYPDMBPXLMXEL-KKHHADJNSA-N	370.449	1.718	30	1	FDEF	
C=C1[C@@H](CCC2=CCOC2=O)[C@@]2(C)CC[C@@H](O)[C@@](C)(CO)[C@H]2C[C@H]1O	2356623702	KNCLIXUHDVRNQB-WDBHGICGSA-N	350.455	1.963	30	1	FDEF	
C[C@]12CC[C@@H](O)[C@](C)(C=O)[C@H]1CC=C1C[C@@H](C(O)(CO)CO)CC[C@H]12	2356722646	MJANPRLLDWSPQB-PKRLLGJHSA-N	352.471	1.431	30	1	FDEF	
CCCCC[C@@H](O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO	2356751933	YESYQRVJZKHZCB-WBVHZDCISA-N	360.495	1.765	30	1	FDEF	
COC1=C(OC(C)=O)C(=O)c2cc(OC(C)=O)cc(OC(C)=O)c2C1=O	14761297	OFQDZAMXOOOBBP-UHFFFAOYSA-N	362.290	1.337	30	1	FDEF	biogenic
COC(=O)CNC(=O)CSC1=C(C)C(=O)c2cccc(OC)c2C1=O	299840846	ZJBNBWAIOIGYRH-UHFFFAOYSA-N	363.391	1.371	30	1	FDEF	
COC1=C(OC)[C@H]2Oc3c(OC)ccc4c3[C@]23CCN(C)[C@@H](C4)[C@H]3C1=O	13385029	MCTHALKBVQHAHJ-MKXBKGISSA-N	357.406	1.658	30	1	FDEF	
CCO[P@@](=O)(c1ccncc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	13472490	RLVHPDACJUGNSL-CPJLOUKISA-N	361.338	1.869	30	1	FDEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2ccc(Br)cn2)C1	1857591474	PNIPGJJCIHPIOP-DTQASYIRSA-N	356.220	1.991	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)C)C(C)=CCC[C@@]1(C)O[C@@H]21	2356378698	UCYSLWNYIDTIAT-CFALAGKBSA-N	350.411	1.911	30	1	FDEF	
Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@@H](C2)[C@]4(O)CC[C@@]12CO2	100665394	IOCPLHBVEWTIOU-FARZLIQASA-N	355.434	1.725	30	1	FDEF	
N#C[C@H]1CC=NN1C(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1	28372758	FARSJHLMCKSQJK-CVEARBPZSA-N	357.414	1.521	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(CO)=C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356475752	OOXCJIWYDZWSOO-DKYLXPRQSA-N	374.389	1.527	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1C[C@H](OC(=O)C(C)=CCO)C(=C)[C@H]12	2356693082	WWSYEWWKDKWTKC-ZCVDQKGDSA-N	360.406	1.448	30	1	FDEF	
COc1ccc(C[C@]23CC4(C=CC(=O)C=C4)O[C@@]2(O)N(C)C(=N)N3C)cc1	14713749	OTJDSGHXHAJPCB-VQTJNVASSA-N	369.421	1.289	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@]3(O)C[C@@H](O)[C@@](C)(C[C@@H](OCC(C)C)[C@@H]12)O3	238770360	COIVGJQSSOZFQJ-NOZJOVBSSA-N	352.427	1.704	30	1	FDEF	
O[C@H]1CC[C@@H](O)[C@]2(O)[C@H]1C[C@H]1O[C@H]1C21Oc2cccc3cccc(c23)O1	141798538	GIKCUJSSOGEGGR-VVRKQUMSSA-N	356.374	1.341	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(CO)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	299814522	LMMIAIJOVZTZBV-SIVQRVQQSA-N	362.422	1.982	30	1	FDEF	
CCCCCCCCCCCC[S@](=O)C[C@@H]1N[C@H](CO)[C@@H](O)[C@H]1O	253633599	HUSYWPAFNMYXEI-JTYDLVAPSA-N	363.564	1.711	30	1	FDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1C(=O)CO[C@@H]1O	2356384097	ASLUCFFROXVMFL-UFGPKIGGSA-N	350.455	1.963	30	1	FDEF	
C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)[C@]3(C[C@@H]2[C@]1(C)O)C[C@]3(C)O	2356566940	ZWUUTIVQKDYBSR-IPGCBXNASA-N	366.454	1.747	30	1	FDEF	
C=C1C(=O)O[C@H]2C=C(C)C[C@@H](O)C=C(C)C[C@@H](OC(=O)C(=C)[C@@H](C)O)[C@H]12	2356571717	ZUWTXBAXVWIFMS-WKULXVSPSA-N	362.422	1.980	30	1	FDEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@H](C2=CC(=CC(C)(C)O)OC2=O)[C@H]1CO	2356451782	QYSAEOBDCOBHDU-FHXVVSRQSA-N	364.438	1.608	30	1	FDEF	
COC1=CC(=O)/C(=C2\NC(N)=NC=C2c2ccc(OC)c(OC)c2)C=C1	103918445	QBVVUKGRFZNRLV-AQTBWJFISA-N	353.378	1.886	30	3	FDEF	
COc1ccc2c3c1O[C@H]1C(=O)/C(=C/N(C)C)C[C@@H]4[C@H](C2)N(C)CC[C@@]341	101202377	IGEDSEKZRDPCKN-RXOPGZOSSA-N	354.450	1.989	30	1	FDEF	
C=C1[C@H](O)C[C@H](OC(C)=O)C(C)=C[C@@H]2OC(=O)[C@H](C)[C@H]2C[C@H]1OC(C)=O	2356388176	VMFZQKTXDRFQMA-JUXPDVBSSA-N	366.410	1.685	30	1	FDEF	
N#Cc1cccc(CN[C@@H]2CO[C@@H](CNC(=O)Nc3ccccc3)[C@@H]2O)c1	2356397079	FXNUDXHUDBJXGF-CEXWTWQISA-N	366.421	1.598	30	1	FDEF	
COC(=O)CCCCCCCCCCOC1=C(O)O[C@H]([C@H](O)CO)C1=O	100973421	XVTWDTPNEJGGGT-CZUORRHYSA-N	374.430	1.735	30	1	FDEF	
NC1=Nn2c(nc(-c3ccccc3)cc2=O)/C1=N/Nc1ccc2c(c1)OCO2	103805610	HJZJQZJJEAXROS-HAVVHWLPSA-N	374.360	1.589	30	3	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@H]12	2356594340	QSOMGPFBPSJEFH-UGRJFSIRSA-N	350.411	1.911	30	1	FDEF	
C=C1[C@H]2C(=O)C=C(C)[C@H]2[C@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(=O)C(C)=CC)[C@H]1O	2356624596	ZDPNAQGHTKJFQX-UCIFAOBLSA-N	358.390	1.654	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C3/CC[C@H]4O[C@]4(C[C@H](OC(=O)C(C)C)[C@@H]12)[C@H](O)OC3	238746147	XFUPYBHPEVBTJS-GYBYCGJMSA-N	364.394	1.249	30	1	FDEF	
COc1cc(CN2CCOCC2)ccc1NC(=O)Nc1cnc(C#N)cn1	14956214	HIEFBDYYEDXSII-UHFFFAOYSA-N	368.397	1.833	30	1	FDEF	
C=C1[C@H](O)[C@@]23[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@H]2CC(=O)[C@H]1[C@@H]3O	2356488966	FGYQZPQGLLDXOH-VVHSHLSPSA-N	350.455	1.038	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=CCC[C@]3(C)O[C@@H]3[C@H](O)[C@H]12	2356564281	XUHYKMMJONZMMS-HLTONANMSA-N	350.411	1.912	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@](O)(C[C@@H]2O)C(C)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356635942	PKPVGZROZJWCTE-IZTIXEQRSA-N	364.394	1.151	30	1	FDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C(=O)OC[C@]23CCC[C@]2(C)CO[C@@H](OC)[C@@H]23)C1=O	2356653418	JJBNDYFPSDEMBS-KWQSFDQISA-N	350.411	1.461	30	1	FDEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(-n4cnnn4)cc3[nH]2)C1=O	587039063	PAVXMSDPEWYVRQ-GFCCVEGCSA-N	355.383	1.331	30	1	FDEF	
C/N=C(/C#N)[C@]1(C(=O)O)Oc2ccccc2C(=O)[C@@H]1C(=O)c1ccco1	587574184	VRQKLVZMLBIXTE-WVIAZOFWSA-N	352.302	1.772	30	1	FDEF	
C[C@@](O)(C(=O)N1CCN(C(=O)c2ccc(C#N)cc2)CC1)C(F)(F)F	13557247	XHARJGLVZRCTDV-OAHLLOKOSA-N	355.316	1.156	30	1	FDEF	
COCN1C(C)=[N+](Cc2cnccn2)[C@H]2C(=O)c3ccccc3C(=O)[C@H]21	1857536800	QFTOYAKJSNJEGL-SJORKVTESA-N	351.386	1.143	30	1	FDEF	
C[C@@H]1CO[C@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	52996801	OXRZFGLACMYMQB-ONUMYQOESA-N	362.401	1.645	30	1	FDEF	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	118913129	IIBOWSHDTFRYKU-LKDHOUHLSA-N	362.466	1.926	30	1	FDEF	in-vitro
C[C@@H]1CN(c2nc(-c3cnn(C)c3)cnc2C#N)CCN1C(=O)C1CC1	1911586826	GLCGTMKCHJYJFD-GFCCVEGCSA-N	351.414	1.196	30	1	FDEF	
C=CCn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)[C@H](c1ccccc1)CN2	82209926	FUXKRXFYRVVLLS-AWEZNQCLSA-N	352.394	1.559	30	1	FDEF	
CC(C)(CNC(=O)c1cccs1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	40424048	WCWFECZCZXXZML-RYUDHWBXSA-N	352.435	1.309	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3/C(=C/OC(C)=O)CCC(=O)[C@]3(C)C[C@H](OC(C)=O)[C@@H]12	238740887	GAWZFNSNYXHYKY-NDKKMENKSA-N	362.378	1.852	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@H]1C/C=C1/C(=O)OC[C@@H]1O	13783701	BOJKULTULYSRAS-DKZVGHKBSA-N	350.455	1.963	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@]3(O)N=C(C)O[C@H]3[C@]2(C)[C@@]12CO2	169360523	VPAFCFZXLOFBST-RCVYVCHFSA-N	363.410	1.338	30	1	FDEF	
Cc1ccc(-n2c(O)c(/C=N/CCCn3ccnc3)c(=O)[nH]c2=O)cc1	169691392	ACZSDVSYARJCJF-YBFXNURJSA-N	353.382	1.246	30	1	FDEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@H](O)CN3)cc2)cc1	1857575513	KWPRPAMWUBNTIJ-UFYCRDLUSA-N	360.417	1.499	30	1	FDEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)C[C@H](O)C[C@@H]1O	28756683	ZECRGLYRELFXSW-RASUBRHHSA-N	362.466	1.804	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@H](CO)[C@@H]1CC=C(C)[C@@H]12	2356462262	LTQGWJPBAKGMGL-UFYUIRFASA-N	362.422	1.529	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)CC(C)C)CC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21	95911350	VPTHCOKQTNDOOK-MGIDFPFASA-N	362.422	1.911	30	1	FDEF	biogenic,in-vitro
C=C1[C@H](O)C[C@H](OC(C)=O)C(C)=C[C@@H]2OC(=O)[C@H](C)[C@@H]2C[C@H]1OC(C)=O	2356388179	VMFZQKTXDRFQMA-UFKHLLFMSA-N	366.410	1.685	30	1	FDEF	
CC(=O)C1=C(O)[C@@H]2[C@H]3[C@H](Cc4cccc5c4[C@@H]3C(=O)N5C)C(C)(C)N2C1=O	2356428861	AFKWDZPLWYIREO-SPOWBLRKSA-N	366.417	1.939	30	1	FDEF	
COC1=C(C)C(=O)c2c(c(COC(C)=O)c3n2CC[C@H]3OC(C)=O)C1=O	3924676	MFXVALLRCQGPKC-GFCCVEGCSA-N	361.350	1.859	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(CO)=C[C@H](OC(=O)C(C)=CC)[C@H]12	2356475754	OOXCJIWYDZWSOO-NVALYEJGSA-N	374.389	1.527	30	1	FDEF	
CN(Cc1nc2cc([N+](=O)[O-])cnc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586928799	JLLHYKRVHZKWDK-UHFFFAOYSA-N	372.366	1.558	30	1	FDEF	
C[C@@](O)(C#Cc1cc2c(cc1F)C1CC(C1)n1cc(C(N)=O)nc1-2)CO	205808625	NFUQHHUZZQLNKV-ZYYDUNOVSA-N	355.369	1.315	30	1	FDEF	
C[C@@H](CCCCC(=O)NO)Nc1c(Nc2ccc(N(C)C)cc2)c(=O)c1=O	1857768332	COTJKJPRKORRNQ-LBPRGKRZSA-N	374.441	1.958	30	1	FDEF	
COC(=O)[C@@H]1[C@H]2C[C@H]3N(C)[C@@H](N4CC[C@]15c1ccccc1N[C@]345)[C@]21O[C@H]1C	2356347285	FHTDYQPJENJJDD-CBFLGYMZSA-N	367.449	1.372	30	1	FDEF	
C[N+](C)(C)[C@H](CSC[C@H](C#N)NC(=O)Nc1ccccc1)C(=O)O	28097947	YFUOPMFUFNGWCK-UONOGXRCSA-O	351.452	1.593	30	1	FDEF	
CO[C@@H]1OC(C(=O)NCC[N+](C)(C)C)=CC2=C1C(=O)c1ccccc1C2=O	29346158	ACDHBEJXFLIYRL-HXUWFJFHSA-O	371.413	1.071	30	1	FDEF	
C=C1C(=O)[C@@]23C[C@H]1CC[C@@H]2[C@]1(C)[C@H](O)[C@H](O)C[C@](C)(C(=O)O)[C@@H]1C[C@@H]3O	2356561068	OQJXOOXQHWUZEZ-QWRDTXNUSA-N	364.438	1.132	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	238754985	GBJGUFYHBCULGL-LIYRKWRLSA-N	362.422	1.982	30	1	FDEF	biogenic
C=C(C)C(=O)O[C@@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@@H]3OC(=O)C(=C)[C@@H]13)OC2=O	15163701	WIQOUTANBFOBPB-TXRPLZGHSA-N	360.362	1.375	30	1	FDEF	
O=c1[nH]cc(COCC(F)(F)C(F)(F)C(F)(F)C(F)F)c(=O)[nH]1	1631736	UQJFGWLQJKAQTM-UHFFFAOYSA-N	356.169	1.751	30	1	FDEF	
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@H](c3cccc(OC)c3OC)[C@@]12C#N	20058479	ILNQKEXJJYZMNG-CGTJXYLNSA-N	370.409	1.919	30	1	FDEF	
C[C@@H](OP(=O)(O)O)[C@H](NC(=O)CCCCCCCS)C(=O)O	58649916	WKMFNKCCBNAWBN-KOLCDFICSA-N	357.365	1.324	30	1	FDEF	in-vitro
NC(N)=Nc1nc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cs1	26150070	NWBBKFQNSMSZHW-UHFFFAOYSA-N	363.384	1.818	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21	2356574776	MPSLOJNTSSQWHP-FMBSHMROSA-N	360.406	1.880	30	1	FDEF	
CC(=O)O[C@H]1C=CC(=O)O[C@@H](C)CCCC=C[C@@H](OC(C)=O)[C@@H]2O[C@@H]12	2356854093	RLJLAKUMPAHGSQ-LAAYBUQTSA-N	352.383	1.845	30	1	FDEF	
C[C@@H]1CC/C(=N\Nc2ccc(CC(=O)O)cc2)c2ncc(C(=O)O)c(=O)n21	38153712	MUXITWHVKFMTPT-DAFGNKQDSA-N	370.365	1.740	30	1	FDEF	
C[C@H]1CCN(C(=O)CC#N)[C@@]12CN(c1ncnc3[nH]ccc13)CC2(F)F	169698983	VXNMBDRGIPLBFW-ZBEGNZNMSA-N	360.368	1.934	30	1	FDEF	
COC(=O)[C@@H]1C[C@@]23C(=O)C=C(C)[C@@]1(O)[C@]2(C)Oc1cccc(O)c1C3=O	2356875922	ZUAWISWAXQRIBE-DFMHCTDGSA-N	358.346	1.165	30	1	FDEF	
C=CC(C)(C)[C@H]1Nc2ccccc2C(=O)[C@@H]1CNC(=O)CC[C@H](N)C(=O)O	1857573860	XWENKFHGXXDYEW-DEYYWGMASA-N	373.453	1.800	30	1	FDEF	
COc1ccc(C[C@@]23OC4(C=CC(=O)C=C4)C[C@@]2(O)N(C)C(=N)N3C)cc1	2356787904	BTAGRZKAMOYBMT-VQTJNVASSA-N	369.421	1.289	30	1	FDEF	
O=C(NO)[C@H](CO)O[C@@H](CO)c1ccc(C#CC#Cc2ccccc2)cc1	653697063	AKTKVSUFWYZSHQ-PMACEKPBSA-N	365.385	1.006	30	1	FDEF	
CN(Cc1nc2ccc(C(=N)N)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929144	QJUZOCNZNQJXHN-UHFFFAOYSA-N	368.422	1.539	30	1	FDEF	
COc1ccc(S(=O)(=O)N/N=C/CN2C(=O)c3ccccc3C2=O)cc1	17197771	QOXYYGCTCHRIPY-VCHYOVAHSA-N	373.390	1.256	30	1	FDEF	
C=C1CSC([C@H](NC(=O)Cc2cccs2)C(=O)O)=N[C@@H]1C(=O)O	6293333	VBBNCGUNWSPHOY-QWRGUYRKSA-N	354.409	1.015	30	1	FDEF	in-vivo
CC(=O)O[C@H]1C[C@H]2C[C@H](OS(=O)(=O)c3cccc(C)c3)C[C@H]1N2C	101027752	OGXAKIFZEFQCDI-WTTBNOFXSA-N	353.440	1.867	30	1	FDEF	
CC(=O)O[C@H]1[C@@H]2C=C[C@H]3C[C@H](O)C[C@@H]4CC(=O)/C(=C\[C@H]3[C@@H]2C[C@H]1C)C(=O)O4	38622591	NQXQKOWVFXXLJS-FSYZWHACSA-N	374.433	1.958	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)[C@@H](O)C[C@H](O)C(C)(C)[C@H]1C[C@H]3O	96085582	FURKNFFYNZCRQG-AMIFZCDKSA-N	350.455	1.038	30	1	FDEF	in-vitro
C[C@@]1(CO)[C@H]2C(=O)C=C3C[C@H]4C[C@]3(CC[C@@]4(O)CO)[C@]2(C)CC[C@H]1O	2356326666	ZEEVIJMUZUXRSM-GVZGCAMMSA-N	350.455	1.185	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H](O)[C@@]3(C)[C@@H]4CC[C@@](C)(O4)[C@H]3[C@H](OC(=O)C(C)C)[C@@H]12	15157705	OOFKNDDBPOTQNU-AIANKMDCSA-N	350.411	1.600	30	1	FDEF	
O=C(O[C@H]1C=C=CS(=O)(=O)CC#CC=C1)c1cnc2ccccc2n1	1857742156	XJUNYBHHLDZXQY-AZXASYLYSA-N	352.371	1.812	30	1	FDEF	
O=C(CN(Cc1cccc(C(=O)O)c1)Cc1cccc(C(=O)O)c1)NO	1857758898	KHSBLMDTVROJFV-UHFFFAOYSA-N	358.350	1.591	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@@H]12	2356450329	PKEFTLXVPFZWFQ-HAYURNKSSA-N	362.422	1.980	30	1	FDEF	
C=C1CCC2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C[C@@H]1O	2356545438	JQLIYZPDZGCDMT-OKZBNKHCSA-N	364.394	1.751	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)C[C@H](O)[C@](C)(O)C[C@H](OCC(C)C)[C@H]12	2356755271	WIAFBXPGOMBRSI-DIKXUDHVSA-N	352.427	1.547	30	1	FDEF	
C=C1[C@H]2CC[C@]3([C@H]([C@H]2O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@H]2[C@@H]3C[C@H]54)[C@@H]1O	255205607	DHFGSUNKOXDUNF-SUZGQGRFSA-N	359.510	1.792	30	1	FDEF	
C[C@H]1CCC(=NNc2ccc3c(c2)OCO3)c2ncc(C(=O)O)c(=O)n21	253636577	RYPXHPXCTLROJV-VIFPVBQESA-N	356.338	1.841	30	1	FDEF	
C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@]2(O)C(=O)CO	299813236	OIGNJSKKLXVSLS-FUQFRRBTSA-N	360.450	1.558	30	1	FDEF	
N#CCn1cc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)nn1	3986872	UPXFFSNMYBJESP-LBPRGKRZSA-N	368.332	1.225	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O	100781484	GAQSCLQIDHHPEE-IQNOQVHCSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
NC(N)=Nc1nc(C(=O)Nc2nc3c([N+](=O)[O-])cccc3s2)cs1	26145092	KICXCHWAWRDTCP-UHFFFAOYSA-N	363.384	1.818	30	1	FDEF	
O=C(CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)NO	49942611	HCROXQLTPVBTKP-UHFFFAOYSA-N	353.422	1.816	30	1	FDEF	
COC1=C[C@@H]2C3=C([C@@H](NC=O)CCc4cc(O)c(OC)c(OC)c43)[C@@H]2C1=O	17020434	NEDMHPAULMNFRL-OHUAYANFSA-N	371.389	1.583	30	1	FDEF	biogenic
COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\OC[C@@H](O)COCc1ccco1)OC	7998428	SZAKRQHHICHQMJ-HTVPNZQJSA-N	369.414	1.930	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)C[C@H](O)[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@H]12	2356479689	ZWJXUWIAGJLWCY-OEFFRSRVSA-N	368.426	1.153	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	196988598	AUGQEEXBDZWUJY-KEUHKTBPSA-N	366.410	1.125	30	1	FDEF	
C[C@@H](O)[C@H](N[C@@H]1CCOc2cc(C#Cc3ccccc3)ccc21)C(=O)NO	1772627309	FFHZCSYFYBHUQQ-DJKXOVBDSA-N	366.417	1.754	30	1	FDEF	
C[C@@H]1CO[C@@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	169362543	OXRZFGLACMYMQB-DPZKZMLUSA-N	362.401	1.645	30	1	FDEF	
CC(=O)O[C@H]1C[C@H]2C[C@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]1N2C	101396952	VWLYBAPMGHPDLB-WTTBNOFXSA-N	353.440	1.867	30	1	FDEF	
N#CCNC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)N1CCOCC1	82061501	SPDBGJHHPXUHLU-SFHVURJKSA-N	366.421	1.432	30	1	FDEF	
C=C(C)[C@@H]1CC[C@H]2C(=O)O[C@@H]3[C@H]2O[C@]2(O[C@@H]1C(=O)[C@]1(C)O[C@H]21)[C@H]3C(=C)C	238773461	XEADZIJHKLPIKW-HWUVNTKNSA-N	360.406	1.927	30	1	FDEF	
CCCCCCCCCCCC[S@](=O)C[C@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O	169325177	HUSYWPAFNMYXEI-PVSIYCGJSA-N	363.564	1.711	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C=C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(=CC)CO)[C@@H]12	2356706975	CZSTYEIDMJXCBS-ZPFYTHJMSA-N	360.406	1.998	30	1	FDEF	
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@]2(C)O	71418564	SQPNMUPMTZGKJC-ROEOZTKYSA-N	360.406	1.103	30	1	FDEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@@H](O)[C@H]1[C@@H](OC(C)=O)[C@@H]73	139219001	OUCIDOJTOCHGNM-ZQPJBIQRSA-N	371.477	1.335	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)CC(C)C)[C@]1(C)C(=O)C=C[C@H]1[C@H](C)[C@H]2O	238734740	ZUXGUWBAUPZABM-GQDZUWFTSA-N	362.422	1.814	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@@H](CO)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	13325675	MGYURKWOULUIOM-LMAZWCGPSA-N	362.422	1.529	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	13585384	BMVJFNLJSZHNNS-YUDFMKBLSA-N	374.389	1.527	30	1	FDEF	biogenic,in-vivo
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)[C@H](C)CC)[C@]3(C)[C@@H](O)[C@H]12	2356609423	ZYRGDDGUVWVJPL-MYDSBMBYSA-N	366.454	1.830	30	1	FDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12	2356746874	XFSMVWORCYOJMO-ZKBRLVLSSA-N	350.411	1.504	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]1O	85926204	SDFKKMBWIQKUOQ-XGGSSGFASA-N	362.422	1.980	30	1	FDEF	in-man
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)/C(=C/C)CO)[C@@H]12	1857594932	KOGNLNRVSGSMIV-KPGYORISSA-N	362.422	1.984	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O)CC=C(C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	253723826	WQBVXCQSQYBGGT-QOSZPBJKSA-N	362.422	1.982	30	1	FDEF	
CC(C)=CCC[C@](C)(O)[C@H](O)CC[C@H](O)[C@@H]1CC2=C(CC[C@@H](O)C2=O)O1	2356789619	DMXRRCHOGLZXKN-HOXSDCPRSA-N	368.470	1.753	30	1	FDEF	
CCCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccc(O)cc2)c(=O)n1CC	40917531	CBSGBZLWOKWSDJ-IQOWBAITSA-N	373.434	1.113	30	1	FDEF	
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)[C@H]2C[C@@H](CC#N)C2)C1	261088753	DBZPDOVADFHKLP-KJGYPYNMSA-N	374.470	1.537	30	1	FDEF	
C=C(C)Cn1c(SCC(N)=O)nc2nc3c(cc2c1=O)COC(C)(C)C3	4027081	IQPZNSVPNVHUMU-UHFFFAOYSA-N	374.466	1.796	30	1	FDEF	biogenic
COC(=O)[C@]1(C)N=C2C(=O)C=C3N(C(=O)OC(C)(C)C)C[C@H]4C[C@@]34C2=C1O	29569640	XMTASKHJIZEOMC-VUXJGSIMSA-N	374.393	1.908	30	1	FDEF	
CN(C)S(=O)(=O)Nc1cccc(/C(=N/O)c2ccc3c(c2)OCO3)c1	27418157	JTNNNSHHMXEZNW-MSUUIHNZSA-N	363.395	1.860	30	1	FDEF	
COC(OC)[C@]1(C)O[C@]12C[C@]1(C)C(=CC2=O)[C@@H]2O[C@@H]2[C@H](OC(C)=O)[C@H]1C	2356786596	AYIBGCBSOAOJOZ-WIXFXNJKSA-N	366.410	1.387	30	1	FDEF	
Cc1cccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2)c1	45372847	OBAGZECUBIHECE-KRWDZBQOSA-N	355.394	1.532	30	1	FDEF	
C[C@@]1(c2nc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)O[C@H]2C[C@H]21	226107818	KUQDHKGXFNPPOQ-SBOFIZKASA-N	366.356	1.688	30	1	FDEF	
C=CCOc1ccc2c(c1)CCn1c-2cc(OC[C@H]2COCCO2)nc1=O	142972182	OHYVFARVVNPKGA-MRXNPFEDSA-N	370.405	1.825	30	1	FDEF	
N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)c3cccs3)[C@@H]2O)c1	2356300320	HBEWIKYEFZPBNE-BFYDXBDKSA-N	357.435	1.268	30	1	FDEF	
Cc1oc(=O)oc1CN1CCN(Cc2ccc(Cl)nc2)/C1=N\[N+](=O)[O-]	28822946	VPHGDCHCFXUGAX-GHRIWEEISA-N	367.749	1.455	30	1	FDEF	
CC(C)C[C@H](NC(=O)C1CCC2(CC1)OCCO2)C(=O)NC1(C#N)CC1	113629979	XQXKQNUGARSKND-HNNXBMFYSA-N	363.458	1.623	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@@]1(C)OC(=CC1=O)C(=C)[C@H]2O	2356739584	LEMMNOMGQFFVKL-WWCMAUILSA-N	374.389	1.525	30	1	FDEF	
CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1C#N	95557020	LYEWAGXEEPXHOF-UHFFFAOYSA-N	368.397	1.615	30	1	FDEF	
CO/N=C1/CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	1772571103	VWOIFQZBOVNOIX-RTQUWLIOSA-N	370.449	1.959	30	1	FDEF	
CCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)[C@H](F)C(=O)NO	13587652	JMMMLKBMXVFAAW-ILXRZTDVSA-N	373.469	1.934	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCC(=O)N1CCCCCC1	13648159	FPESCMDBMMEZLZ-IRXDYDNUSA-N	374.485	1.675	30	1	FDEF	
C=CC(=O)NCCn1nc(C#CCOc2ccccc2)c2c(N)ncnc21	1857533744	DWVAAOSVGWXLTD-UHFFFAOYSA-N	362.393	1.141	30	1	FDEF	
C=C1[C@@H]2C[C@]3([C@H]1O)[C@H](C[C@H]2O)[C@]12[C@@H](O)CC[C@@]4(C)CN(CC)[C@H]1[C@@H]3C[C@@H]24	102833362	AZAZKLKDEOMJBJ-XLKZSVLBSA-N	359.510	1.792	30	1	FDEF	
COC1=CC(=O)C[C@](C)(O)[C@@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O	2356494945	YDKPJFXWSXNUCX-DLBZAZTESA-N	368.769	1.925	30	1	FDEF	
N#Cc1c(O)nc(SC[C@H](O)CN2CCOCC2)nc1-c1ccco1	96910372	ZADLUYPMZSAQPF-LLVKDONJSA-N	362.411	1.099	30	1	FDEF	
Cc1cc(S(=O)(=O)N(CCCCCN)[C@H](C)C(=O)NO)ccc1F	473148696	HBOFTHPJRHAVGF-GFCCVEGCSA-N	361.439	1.148	30	1	FDEF	
CCOCCN/C(N)=N\c1nc(-c2ccc(CNC(C)=O)o2)cs1	3944563	MPNWJMNYXKPWGM-UHFFFAOYSA-N	351.432	1.612	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	100782700	RKDWVYHBXWADKI-DFFQUUAHSA-N	364.438	1.902	30	1	FDEF	endogenous,in-man
C=C(C)[C@@H]1CCC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@@]3(O)C=C(C)C(=O)[C@H]1O3)OC2=O	2356786697	SMFDDGNKJZPWQS-DZJPNTAKSA-N	360.406	1.975	30	1	FDEF	
CC(=O)N1c2ccccc2[C@]23CCO[C@@]2(O)C[C@H]2[C@H](C=O)[C@@H](C)OC[C@H]2[C@H]13	238747158	UWUHQLNYNJVAQQ-NWOPTMMHSA-N	371.433	1.638	30	1	FDEF	
C=C1C[C@@H](OC(=O)C2=C[C@H](O)OC2)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@H]2C[C@H]12	525914834	LLSFCQJEAXYIHK-SVUWUWJRSA-N	358.390	1.813	30	1	FDEF	biogenic
C=C1CO[C@]2(O)[C@H](O)[C@H](C)[C@@H]3CC(C)(C)[C@H](OC(=O)C(C)C)[C@]34O[C@@]142	2356322879	CPYVTUKOCGCYQF-FQIGPHQISA-N	352.427	1.394	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@@H]1[C@H](O)C=C(C)[C@H]21	2356475418	BAIHGBNYLVDYFA-IFBNNOTLSA-N	360.406	1.688	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)[C@@H](C)CC)CC(=C)[C@]1(O)C[C@H]3O[C@@]3(C)[C@H]21	38318334	YDDMIPQMUZGAHW-AXEJCVLSSA-N	362.422	1.911	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](O)C(=C)[C@H]21	238733087	WCOYXTHHTGDUOB-XENJLOSESA-N	364.394	1.295	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C3\CC[C@@H]4O[C@@]4(C[C@H](OC(=O)C(C)C)[C@@H]12)[C@H](O)OC3	299821156	XFUPYBHPEVBTJS-JLMVNISMSA-N	364.394	1.249	30	1	FDEF	
Cc1nn(-c2ccc(Cl)cc2)c(O)c1/C=N/C12CN3CN(CN(C3)C1)C2	19330091	OLSXRBSJKXABJB-CGOBSMCZSA-N	372.860	1.517	30	1	FDEF	
C=C(CCCO)[C@@H]1CC[C@](C)(O)[C@@H]2CC[C@](O)(CCNC(=N)NC)[C@H]2C1	2356350452	CLNFVVYFMAURGO-JOMPHRNESA-N	367.534	1.757	30	1	FDEF	
C#CCSc1nc(NN=C(N)N)c(C#N)c(-c2ccc([N+](=O)[O-])cc2)n1	215895035	FWABHQHRNUERQR-UHFFFAOYSA-N	368.382	1.249	30	1	FDEF	
COC(=O)NCCc1n[nH]c2c1C(=O)C=C(Nc1ccc(OC)cc1)C2=O	45339429	GTVWYMLGXOLRGN-UHFFFAOYSA-N	370.365	1.692	30	1	FDEF	
COc1ccc([C@@H]2C3(C=CC(=O)C=C3)C[C@]3(O)N(C)C(N)=N[C@@]23OC)cc1	38261094	LOCCWLUEAKXVJT-NSISKUIASA-N	369.421	1.155	30	1	FDEF	biogenic
C=CCN1C(=O)C[C@@]2(C1=O)C(=O)N(CCCC(=O)O)c1ccc(F)cc12	14976564	UPVDJCOHQYEWCL-SFHVURJKSA-N	360.341	1.220	30	1	FDEF	
C[C@@H]1CO[C@@H]2C3=C(C[C@@H]4[C@@H](C(=O)O)CC[C@H]5[C@@]1(O)CC[C@@]245)C(=O)C=CC3=O	2356815779	CVALYSHQGNNHOX-PQSBBVKJSA-N	372.417	1.668	30	1	FDEF	
CC(C)(O)[C@@H]1CC[C@]23CC4=C(C[C@@H]2[C@@](O)(CO)CC[C@@H]13)C(=O)C=CC4=O	2356874294	YUPNZPIXVOVXID-SIRJDKIHSA-N	360.450	1.702	30	1	FDEF	
CC#Cc1cncc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)CO3)n1	220713165	CCUPTYVUDMDNRW-HXUWFJFHSA-N	362.389	1.464	30	1	FDEF	
C=C(C)[C@H](O)CC/C(C)=C\CN(CCC[C@H](C(=O)O)[N+](C)(C)C)C(=N)N	238787177	AKACXVQTFMNJJA-OIORMYRMSA-O	369.530	1.785	30	1	FDEF	
NCCCCN1C(=O)N[C@@]2(CSC3=C2C(=O)c2ccccc2C3=O)C1=O	28118891	ODEDRZRXJHIASK-GOSISDBHSA-N	371.418	1.096	30	1	FDEF	
C/C=C/c1ccccc1[C@H]1[C@@H](C#N)N(C(=O)CN2CCOCC2)[C@@H]1CO	95866487	IHVCVTUFPWZREJ-VZGBTLLHSA-N	355.438	1.231	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)/C(=C/CO)CO)CC(C)=C1CCC(=C)[C@H]12	299878393	IYXPQIDQCLKLRY-RMKIOOFZSA-N	360.406	1.593	30	1	FDEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(COC(CO)=CC2=O)N1	587833916	IPNHDCAKADAEGQ-AYVTZFPOSA-N	356.191	1.793	30	1	FDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@@H]1[C@H]3C(=O)OC)[C@H](O)C[C@@H]2O	2356584208	WWNHRCUKPPVQCB-KXJRSQTRSA-N	362.422	1.195	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)C(C)=CCO)[C@H]12	2356594577	VSSKJOWJRGBTGI-KSZLIROESA-N	362.422	1.984	30	1	FDEF	
C[C@]12CC[C@@](O)(C#Cc3ccc4c(c3)-c3nc(C(N)=O)cn3CCO4)[C@@H]1O2	219453446	AXBSFVMHABHIGE-AABGKKOBSA-N	365.389	1.075	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	238770320	CXNHLAGSIGSROR-SZLXAPPSSA-N	362.422	1.984	30	1	FDEF	
N[C@@H](CCCC/N=C1/CSC[C@@H](CCC(=O)O)[C@H]1CC(=O)O)C(=O)O	58626959	QSTNGCMYNFNDBP-YKZBZZRRSA-N	374.459	1.328	30	1	FDEF	in-vitro
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)O[C@@](C)(C[C@H](OC(=O)C(C)C)[C@H]12)C[C@H]3O	2356340303	LTBIOJZYGWJYTH-SCMJLYPYSA-N	366.410	1.231	30	1	FDEF	
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCON=C3CCCC3)[C@@H]2SC1	29208937	JCGMILZVMWIADH-DOMZBBRYSA-N	367.427	1.082	30	1	FDEF	
C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(COC(C)=O)=C2[C@H]1O	2356470685	CKTNEGXAHGGFDC-PNFRGXEZSA-N	350.411	1.961	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@]1(C)[C@@H]2[C@@](C)(O)CC[C@H]1O	2356631961	AUEFVUZSTJEROQ-MKFHVVEZSA-N	364.438	1.894	30	1	FDEF	
CCCC(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40810646	RESPOONKERFISC-UONOGXRCSA-N	352.456	1.403	30	1	FDEF	
COc1cc2c(cc1OC)[C@H](c1ccc(C#N)cc1)N(S(N)(=O)=O)CC2	40395087	QZYNHLXQRYLTKE-SFHVURJKSA-N	373.434	1.726	30	1	FDEF	
CC#Cc1cc(-c2ccc3c(c2)[C@]2(COC(N)=N2)C2(COC2)CO3)ncn1	149294198	CLLYOVRVGPCBHE-HXUWFJFHSA-N	362.389	1.464	30	1	FDEF	
C=C1CC[C@H](OC(=O)CC(C)C)[C@]2(C)C[C@H](O)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@]12O	238746234	YCYCGQNRCSCZAZ-HVXPDPSJSA-N	366.454	1.974	30	1	FDEF	biogenic
CO[C@H]1Oc2ccccc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O	653851669	VGOFKXDIEPLVHO-JICACKBISA-N	360.391	1.878	30	1	FDEF	
CC(C)=C[C@@H]1OC(C)(C)[C@@H]2C[C@@H]3C(=O)C(C(=O)C(C)C)=C(O)[C@]3(O)[C@]12O	1642676560	MGIHDWVFJXQWNI-LPEBBRDFSA-N	364.438	1.848	30	1	FDEF	
CCCC=CC=CC(O)=C1C(=O)[C@@H](C[C@@](O)(C(=O)O)C(C)C)N(C)C1=O	2356479816	FQSWTHMMNDRFAI-YJYMSZOUSA-N	365.426	1.983	30	1	FDEF	
O=C1[C@H]2CCCN2C(=O)N1CC#CCNC[C@@H]1CCc2ccccc2O1	73275732	USSBJBBNQPGWBR-DLBZAZTESA-N	353.422	1.400	30	1	FDEF	
O=C1c2nc(N3CCOCC3)ccc2CN1C/C(O)=N/CC1CCOCC1	82083753	KXRGHVCVBRYPQB-UHFFFAOYSA-N	374.441	1.257	30	1	FDEF	
C=C1[C@H]2C[C@@H](OC(C)=O)[C@H](COC(C)=O)[C@H]2[C@@H]2OC(=O)C(=C)[C@H]2C[C@H]1O	238760771	QDVDHKHXYCBGHJ-ZNLWFRPKSA-N	364.394	1.152	30	1	FDEF	
O=C1C=C/C(=C\C#CCNC(=O)Cc2ccc(Cl)cc2Cl)NN1	587876789	NEEBLCBFQYXCFS-QLKAYGNNSA-N	350.205	1.730	30	1	FDEF	
CN(C)[C@H]1CCN(S(=O)(=O)c2cccc(-c3ccc(C#N)cc3)n2)C1	201770187	SVYOMVHROVSULW-INIZCTEOSA-N	356.451	1.945	30	1	FDEF	
CS(=O)(=O)c1ccc(Nc2nn([C@H]3CCC[C@@H]3C#N)cc2C(N)=O)cc1	205045961	OWOXRDCLWNAUFE-ABAIWWIYSA-N	373.438	1.994	30	1	FDEF	
COC1=CC(=O)c2c(c(COC(C)=O)c3n2CCC[C@@H]3OC(C)=O)C1=O	605805	OAWQLGZTDMDPSO-ZDUSSCGKSA-N	361.350	1.859	30	1	FDEF	
C=C[C@H](c1ccccc1)[C@@]1(OC(C)=O)C(=O)C(=O)O[C@@H]1[C@H]1COC(C)(C)O1	105530020	RKSAATWCHUBICD-MXHNKVEKSA-N	374.389	1.904	30	1	FDEF	
COC(=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO	2356332951	MHONVVZOONJZBU-UHFFFAOYSA-N	359.176	1.207	30	1	FDEF	
CCO[P@](=O)(c1ccncc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	27998008	RLVHPDACJUGNSL-PUAOIOHZSA-N	361.338	1.869	30	1	FDEF	
CCC(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(C#CCOC)cc3)[C@@H]2C1	95875212	VBJBTCHVRYCARW-JAXLGGSGSA-N	370.493	1.846	30	1	FDEF	
N#C[C@H]1[C@@H](c2ccc(C#CC3(O)CCCC3)cc2)[C@H](CO)N1C(=O)C1CC1	95898124	PBPFKUQGSPUXQC-SLFFLAALSA-N	364.445	1.932	30	1	FDEF	
CC(C)(C)c1[nH]cnc1C=c1nc(O)c(=Cc2cccc(C#N)c2)nc1O	299816633	KKAHZEUZZNSYOV-UHFFFAOYSA-N	361.405	1.438	30	1	FDEF	
N[C@@H](CN1C=CC(=O)[C@@]2(CC(=O)c3ccc4c(c3O2)CCCC4)C1)C(=O)O	587517224	JLQMZYYSUOELTG-MGPUTAFESA-N	370.405	1.080	30	1	FDEF	
C#CCO[P@@](=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1	1857548651	QPPDZAQVRNMGGM-JOCHJYFZSA-N	351.320	1.881	30	1	FDEF	
CCCN(CCn1cc[n+](C)c1/C=N/O)S(=O)(=O)c1ccccc1	28769527	RPRSBMUAKOPTRE-UHFFFAOYSA-O	351.452	1.222	30	1	FDEF	
CCN(C)C(=O)C1=COC2=NC(=O)N(Cc3cccc(C#N)c3)CCN12	74380191	JFGZKKMDBSVSTM-UHFFFAOYSA-N	353.382	1.502	30	3	FDEF	
C/C(=N\N=C(N)N)c1cn(S(=O)(=O)c2ccc(N)cc2)c2ccccc12	49709815	DREHREYVGWNGON-SRZZPIQSSA-N	370.438	1.458	30	1	FDEF	
N[C@@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO	96901999	TZYXPQOEDPWOHU-AWEZNQCLSA-N	352.437	1.444	30	1	FDEF	
CN(C)c1ccc(/C=C/C(=O)[C@@]2(CCN3CCOCC3)CCOC2=O)cc1	299831050	HZIHABKMBKEFKY-WKOQKXSESA-N	372.465	1.991	30	1	FDEF	
CC(C)=C[C@@H]1OC(C)(C)[C@@H]2C[C@@H]3C(=O)C(C(=O)C(C)C)=C(O)[C@]3(O)[C@@]12O	1642676558	MGIHDWVFJXQWNI-IBFURVDVSA-N	364.438	1.848	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)[C@@H](C)CO)=C\C[C@H]12	13585352	QIYOVPDVPYZLAL-XBTFYIQRSA-N	350.411	1.675	30	1	FDEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@](C)(O)C[C@@]3(O)C1=O)C2(C)C	2356517641	PSYHYARVKXLDQQ-VSTGLFBRSA-N	350.455	1.588	30	1	FDEF	
CCOC(=O)[C@]12C(=O)C=C3C=Cc4ccc(OC)c(O)c4[C@]31CCN2C	2356681422	UGIQUTOYWQRVGD-VQTJNVASSA-N	355.390	1.812	30	1	FDEF	
C/C(=N\OCCO)c1ccc2ncc(Cc3ccc4c(cnn4C)c3)n2n1	96170314	LNVOIOAXZYKNJW-YDZHTSKRSA-N	364.409	1.940	30	1	FDEF	
CC(=O)OCCOCNC(=S)N/N=C(\C)c1cnc2ccccc2n1	17213793	BJRBDJVBXJOKAD-RGVLZGJSSA-N	361.427	1.355	30	1	FDEF	
COC1=C[C@@H](C(=O)NCCNC(C)=O)[C@@]2(C)Cc3ccccc3[C@@H]2CC1=O	66136269	VODMCNXFEHACFM-FIKGOQFSSA-N	370.449	1.704	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356482467	NTVXUOCTXZYKAY-KSZLIROESA-N	362.422	1.984	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(=O)CCC)[C@@]1(O)CCC(=O)[C@@]21C	2356571459	RNJYRNWBMTZOCM-SPQZNONHSA-N	350.411	1.938	30	1	FDEF	
CC(C)c1nn(C)c2c1[C@]1(NCC2)c2ccccc2OC(=O)[C@H]1[N+](=O)[O-]	962914332	FKXDQFPVYQQPKZ-SJLPKXTDSA-N	356.382	1.497	30	1	FDEF	
C[C@]1([C@H](O)CO)CC[C@]2(C)C3=CC(=O)[C@H](O)[C@](C)(CO)[C@H]3CC[C@@H]2C1	2356425980	UZAGBVGAZDIXDM-NQKVWHKPSA-N	352.471	1.431	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)[C@H](C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]12	2356430777	QHXDGTODDBENAN-PCRHENDQSA-N	364.394	1.295	30	1	FDEF	
N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccc(F)cc3)[C@@H]2O)c1	2356287841	QLQXRKCFFWVVQI-GUDVDZBRSA-N	369.396	1.345	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](O)[C@@]3(COC(=O)CC(C)C)C[C@H]12	2356575414	LWWMKUMNVVIUJC-VLGRQSHASA-N	366.454	1.832	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)[C@@]3(O)CC[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@H]12)O3	2356625621	SSPTWKWBHXIOBY-FJWRHQQOSA-N	366.410	1.232	30	1	FDEF	
CC(=O)OC1=CC2=C3c4ccc(OC(C)=O)cc4OC[C@@]3(O)CC2=CC1=O	45384706	IEBBTHCFSQXRCQ-FQEVSTJZSA-N	368.341	1.849	30	1	FDEF	
C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C/C=C1/C(=O)OC[C@H]1O	43465496	BOJKULTULYSRAS-MNLWTJDKSA-N	350.455	1.963	30	1	FDEF	biogenic,in-vitro
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CC[C@H]3OC(C)=O)C1=O	40639665	QRKBKBLHRKMPBX-SNVBAGLBSA-N	362.338	1.391	30	1	FDEF	
C=C1C[C@H]2OC(=O)C3=C[C@@H](O)C[C@@H]4[C@]1(C[C@H](O)c1ccoc1)[C@H](O)OC[C@@]342	238770148	PNFZVLPHKKVBRI-RKOCXBKQSA-N	374.389	1.217	30	1	FDEF	
C=C1C[C@H]2OC(=O)C3=C[C@@H](O)C[C@@H]4[C@]1(C[C@@H](O)c1ccoc1)[C@H](O)OC[C@@]342	238775332	PNFZVLPHKKVBRI-JLUWSYRMSA-N	374.389	1.217	30	1	FDEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H]2C(=C[C@H](O)[C@H]3OC3(C)C)C(=O)OC[C@@H]12	2356438240	XOKJZCSNCKKVMD-YEMAKBFRSA-N	364.438	1.499	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H](O)[C@@H]1[C@@H](OC(=O)[C@@H](C)CC)[C@@]1(C)C(=O)C=C[C@H]1[C@H]2C	2356593631	RGTKSOPHLWXQCO-ZZJKJDOXSA-N	362.422	1.814	30	1	FDEF	
CC1=C[C@]23O[C@]2(C[C@H](C)[C@@H]3C)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@H](O)[C@H]1O)C2(C)C	2356759920	LDHVXLJFWFBOMR-PBIUEREWSA-N	364.482	1.690	30	1	FDEF	
CC[C@@H](C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)NCC=O	27427362	LHIDWAHKSIFHFJ-DYVFJYSZSA-N	362.451	1.848	30	1	FDEF	
CS(=O)(=O)N1[C@@H](C#N)[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1CO	95896058	JNKLWSMLSPYQEQ-FHWLQOOXSA-N	358.463	1.840	30	1	FDEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC(C(=O)O)=CC2=O)N1	587836035	RHJYUBSPTGWRSE-NZFNHWASSA-N	370.174	1.886	30	1	FDEF	
CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	13741610	VFEZBZKVMQPXIZ-ZFWWWQNUSA-N	361.398	1.448	30	1	FDEF	
N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)n2)cc1	201764625	MPFZYRPEJBNKBI-HNNXBMFYSA-N	357.391	1.858	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1[C@@H](O)C=C1CCOC1=O	2356347558	IYCXNKJHPOTXFR-TUIIKVOISA-N	350.455	1.963	30	1	FDEF	
Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(N)(=O)=O)cc1	1779673412	FBDQSHDNYMPMAN-UHFFFAOYSA-N	356.407	1.872	30	1	FDEF	
CCCCCC=CC1=C(CO)[C@H](O)[C@@H]2O[C@@]2(CC=C(C)C(=O)O)[C@H]1O	2356348658	AGWIINKICRXDEB-DWRORGKVSA-N	352.427	1.706	30	1	FDEF	
C[C@@H]1CC(/C=N/c2ccccc2C(=O)O)=C2NC=C(C(=O)O)C(=O)N2C1	100771348	IQCXHOWSYPRCSO-WDPYWSEUSA-N	355.350	1.739	30	1	FDEF	
COc1ccc2c(c1)N(C)[C@@H]1[C@H]3C[C@H]4[C@H](C(=O)O)[C@]21CCN3C[C@@]41O[C@@H]1C	2356526521	AGYPDMBPXLMXEL-YQLMDFBWSA-N	370.449	1.718	30	1	FDEF	
COC1=C[C@H](C(=O)NCCNC(C)=O)[C@@H](C)[C@H](c2ccccc2)CC1=O	72135656	UBHCIKLQTALFOQ-XKQJLSEDSA-N	358.438	1.778	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@]4(CC[C@H](OC(=O)/C(C)=C\C)[C@]3(C)C[C@H](O)[C@@H]12)CO4	238781500	BEVMEUWEAZHWFW-IZFUXMFPSA-N	362.422	1.912	30	1	FDEF	biogenic
COc1ccc(Cl)cc1C#Cc1cnc(N2CCN(CCO)CC2)nc1	587908143	MIDOLJVAUVTEIY-UHFFFAOYSA-N	372.856	1.653	30	1	FDEF	
C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@@H]12	2356823952	GQJNQUJVENZBIW-XZDPQHSOSA-N	372.381	1.596	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C/C)[C@H]1[C@@H]2O	238759135	LMPDPCMZPQKHGQ-JYDVKZSGSA-N	360.406	1.734	30	1	FDEF	
CNC(=S)N/N=C\c1c(C(=O)OC)cnn1-c1ccc(F)cc1F	15924068	CZWSVMYPLKKOOE-WSVATBPTSA-N	353.354	1.365	30	1	FDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1	27093110	WVXYEZUPRPJJNH-JKSUJKDBSA-N	361.442	1.462	30	1	FDEF	
C=C1CCC2=C(CO)C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)C[C@@H]1OC(C)=O	2356754532	LCRDWOLDJDBCIK-OKZBNKHCSA-N	364.394	1.751	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](COC(C)=O)[C@@H]1CC[C@H](O)[C@]12COC(C)=O	238741560	ZBBFMJXKMYATTF-OPOJWMGLSA-N	366.410	1.378	30	1	FDEF	
Cc1c(C#N)c(O)nc(O)c1/C=N/c1ccc(S(=O)(=O)N(C)C)cc1	5130470	AMOJUJOUNZPWDJ-GIJQJNRQSA-N	360.395	1.674	30	1	FDEF	
C/C1=C/[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@H]2[C@@H](C)C(=O)C=C[C@]2(C)[C@H](O)CC1	166441022	KSLRSRWDGAZABQ-DXSAWYGOSA-N	362.422	1.299	30	1	FDEF	
O=C1C=C(c2cccc3c2C(=O)N([C@@H]2CCC(=O)NC2=O)C3=O)CCC1	28862627	IEHJOSWKDBJKPL-CQSZACIVSA-N	352.346	1.224	30	1	FDEF	
C=C1[C@H](O)[C@H](OC(=O)CC(C)C)[C@H](O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	2356561529	GVGNAPSJGYJJOJ-JIATUGEASA-N	364.438	1.750	30	1	FDEF	
CC(=O)[C@@H]1CC[C@@]23O[C@]24CC[C@H]2C[C@@H](O)CC[C@]2(C)[C@H]4[C@@H](O)[C@@H](O)[C@]13C	2356563474	FWXVLSDGEDMLQU-SKAQKNQVSA-N	364.482	1.812	30	1	FDEF	
C=CC[C@@]12C=C(OC)C(=O)[C@@](O)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2O	14814783	ARJPOKJXTYKNPF-TVRTWXIFSA-N	358.390	1.916	30	1	FDEF	biogenic
CNC(=O)[C@@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(NC)cc2)cc1	225148021	IEZMPLPVAUZXQX-INIZCTEOSA-N	370.409	1.087	30	1	FDEF	
Cc1c(C#N)c(O)nc(O)c1C=Nc1ccc(S(=O)(=O)CCO)cc1	1779584244	HKABCQMQTDLXGX-UHFFFAOYSA-N	361.379	1.190	30	1	FDEF	
COc1ccc(S(=O)(=O)O[C@@H]2C[C@H]3C[C@H](OC(C)=O)[C@@H](C2)N3C)cc1	58550568	SQYAXHIBETZAMY-JFOHDYCDSA-N	369.439	1.567	30	1	FDEF	
CCS(=O)(=O)C[C@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	28023089	PWGWGXQADJOTNC-ZDUSSCGKSA-N	364.345	1.701	30	1	FDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1C=C(NC(=O)C(N)=O)C(=O)OC	2356728875	WMAYXXXLOKRQKS-UHFFFAOYSA-N	355.394	1.747	30	1	FDEF	
C=C1[C@H]2C[C@@H]3OC(=O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@](C2)([C@@H]3[C@@]54CO)[C@@H]1O	2356768636	PONGDSBWCAFNBO-WJCULYMESA-N	362.422	1.195	30	1	FDEF	
COc1ccc(S(=O)(=O)N(OC(C)C)[C@H](C(=O)NO)C(C)C)cc1	28647450	BBUAWDNXWDAMGY-AWEZNQCLSA-N	360.432	1.556	30	1	FDEF	
O=C1C(=O)N(CCOCCO)[C@H](c2ccccn2)/C1=C(\O)c1ccccc1	104005038	JHYRQPIDTAYZCW-GROYHEBESA-N	368.389	1.512	30	3	FDEF	
CCCCCCCCCC=CC=CC(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@@H]1O	2356427944	ROSLZQBQMUZUCK-VDZJLULYSA-N	353.459	1.391	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@](C)(O)[C@@H]1CC=C(C)[C@H]21	2356435877	QYKCTVZWKZFZNA-QJUXXTNESA-N	362.422	1.672	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](O)[C@]3(C)[C@@H](OC(C)=O)[C@H]12	138252631	JXEGMONJOSAULB-KZWRZNHMSA-N	366.410	1.375	30	1	FDEF	
OC[C@@H]1O[C@H](C(N=Nc2ccccc2)=NNc2ccccc2)[C@H](O)[C@@H]1O	263591034	OCAOTJBGQGWLFR-HZMVEIRTSA-N	356.382	1.677	30	3	FDEF	
CC(C)(O)[C@@]1(O)C=C2C(=O)C[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2C[C@@H]1O	2356426951	LHWHLFUHAJFVBX-BZGFEVBQSA-N	366.454	1.666	30	1	FDEF	
CC(C)C[C@@H](NC(=O)CNC(=O)OCc1ccccc1)C(=O)N(C)O	29343921	HWBUJESEPWYJSS-CQSZACIVSA-N	351.403	1.291	30	1	FDEF	
CN(C)c1cc(O)c(C(=O)O)cc1C#Cc1cccc(NC(=O)C(=O)O)c1	1911571304	GNKSSXOYTYJLKA-UHFFFAOYSA-N	368.345	1.579	30	1	FDEF	
CCOC(=O)c1nn(-c2nc(Br)nn2C)c(OCC)c1C#N	587876840	UGIDNIYGZRHRGM-UHFFFAOYSA-N	369.179	1.210	30	1	FDEF	
CN(Cc1nc2cccc(C(N)=O)c2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929012	OVZPOJNJJUJGMD-UHFFFAOYSA-N	369.406	1.354	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@H](O)C[C@@H]1O	1772601696	SDFKKMBWIQKUOQ-RDXWJVGPSA-N	362.422	1.980	30	1	FDEF	
COC1=C/C(=C/NNS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)C=CC1=O	13123023	NCDCFZCWGUHRKM-PKNBQFBNSA-N	365.367	1.239	30	3	FDEF	
CC(C)(O)[C@]1(O)C=C2C(=O)C[C@H]3[C@@](C)(C(=O)O)CCC[C@]3(C)[C@@H]2C[C@@H]1O	2356426954	LHWHLFUHAJFVBX-PJBSWFGBSA-N	366.454	1.666	30	1	FDEF	
CC1(C)[C@H](O)CC[C@]2(C)[C@H](CC=C3C(=O)OC[C@@H]3O)[C@]3(CO3)C[C@@H](O)[C@@H]12	2356497772	YMPFMXHYPGHNLZ-HOHTUIBKSA-N	366.454	1.174	30	1	FDEF	
C=C1[C@H](OC(C)=O)C[C@H](O)[C@]2(C)CCC3=C(COC(C)=O)C(=O)O[C@H]3[C@@H]12	14782814	RLPORGYBFRWYDX-MUDKKEKZSA-N	364.394	1.440	30	1	FDEF	biogenic
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	38824532	VITOUEAQSWAQLD-MZKITJMBSA-N	360.406	1.213	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	238743370	APOGLVUGPAVNAP-FBAIYIOUSA-N	362.422	1.982	30	1	FDEF	biogenic
CN(Cc1nc2cc(Cl)nc(C#N)c2[nH]1)S(=O)(=O)c1cccnc1	586928754	JPNYRQOJGSVQEE-UHFFFAOYSA-N	362.802	1.699	30	1	FDEF	
CC(=O)OC[C@](C)(O)C1=CC(=O)[C@H]([C@@]2(COC(C)=O)CC[C@@H]3O[C@@]32C)C1	14709731	LTORKLXEGAHTJM-RFZNHBKKSA-N	366.410	1.317	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3C[C@@H](O)[C@@]21C	2356331892	UZRWQWPUZUYWAB-QEXKQGBDSA-N	364.438	1.990	30	1	FDEF	
CC(=O)OCC1=C2[C@H](OC(C)=O)CC(C)=CCC[C@]3(C)O[C@@H]3[C@@H]2OC1=O	2356465173	JEYHSDQKGKWLCI-MYZZLAAOSA-N	364.394	1.991	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(C)[C@@H](O)CCC(=C)[C@@H]21	2356529669	OUOLTOTTXYKBAH-SPABQMGBSA-N	362.422	1.672	30	1	FDEF	
CC(C)C1=C2[C@@H]3CC=C(CO)[C@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1=O	2356760826	PBOOPUJZBAKVMB-DDTZIBHOSA-N	350.455	1.349	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	238777464	QSOMGPFBPSJEFH-MGQMTBINSA-N	350.411	1.911	30	1	FDEF	
CO[C@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)C1=N4)CCN32	377819688	VRTXRNKCPUYNSW-GHSUTEJDSA-N	365.414	1.548	30	1	FDEF	
C[C@](O)(C#Cc1cc2c(cc1F)C1CC(C1)n1cc(C(N)=O)nc1-2)CO	205808601	NFUQHHUZZQLNKV-VZMMOFHHSA-N	355.369	1.315	30	1	FDEF	
COC(=O)/C=C1\C(=O)C=C2[C@H]3C[C@H]4C[C@@H](CC[C@@]4(C)N21)[C@@]3(C)NC(C)=O	1857774099	IVOIFIGQQDUQCP-YVRYSTIISA-N	358.438	1.915	30	1	FDEF	
COc1cccc2c1O[C@@H]1C=C(OC[C@@H]3CO3)C=C(OC[C@@H]3CO3)[C@@H]1C2=O	64521282	CYLZUXMOTXTDLO-OBQMCUGOSA-N	372.373	1.867	30	1	FDEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H](C2=CC(=CC(C)(C)O)OC2=O)[C@@H]1CO	2356451781	QYSAEOBDCOBHDU-BOXKXSMZSA-N	364.438	1.608	30	1	FDEF	
N#Cc1ccccc1S(=O)(=O)N1CCNS(=O)(=O)c2ccccc21	61944855	CRMANPYNSZMLOO-UHFFFAOYSA-N	363.420	1.045	30	3	FDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]12CO[C@@H]4OC[C@](C)([C@@H](O)C[C@@H]1OC3=O)[C@@H]42	38543568	AYYHIERIIKQFFG-SAKXKXTDSA-N	360.406	1.213	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(CO)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356608996	LMMIAIJOVZTZBV-MLHJIOFPSA-N	362.422	1.982	30	1	FDEF	
C=C1[C@@H](O)[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]12[C@@H](O)CC[C@@]4(C)CN(CC)[C@@H]1[C@H](C3)[C@@H]42	2356639930	IZUTYRYPLISYDD-YKTFCFPFSA-N	359.510	1.792	30	1	FDEF	
C=N[C@H](C(=O)N[C@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O)c1ccccc1	13298640	FZECHKJQHUVANE-UUIJZJDISA-N	361.423	1.060	30	1	FDEF	
CC1=CC(=O)C[C@@H]2C(=O)O[C@H](C)[C@H](O)C=CC(=O)O[C@H](C)CCC(=O)[C@@H]12	2356326607	XNLJWOTZIXOLJQ-GOYBTSJOSA-N	364.394	1.281	30	1	FDEF	
CC[C@H](C)[C@H](N)C(=O)OCCN(O)C(=O)Cc1ccc(O)c(OC)c1	28086997	LSJRRYUDUUAMNH-ZBEGNZNMSA-N	354.403	1.078	30	1	FDEF	
O=C1C[C@H](O)[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@H]1O[C@H]1C3=O	2356669666	JHMQRCUWXPACCR-UYMQMTOGSA-N	350.326	1.857	30	1	FDEF	
CCC(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(C#CCOC)cc3)[C@H]2C1	95875213	VBJBTCHVRYCARW-KCZVDYSFSA-N	370.493	1.846	30	1	FDEF	
C=C[C@]1(C)C=C2[C@@H]([C@@H](O)C1)[C@@]1(C)[C@H]([C@@H](O)[C@@H]2O)[C@](C)(C(=O)O)CC[C@H]1O	96914702	PRXLWRRRUOQWPH-OIAVTDEISA-N	366.454	1.089	30	1	FDEF	
CC(=O)/C(=C/NC(N)=O)[C@]1(C)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962765813	NNSRIXBDTIWRIQ-KXWHGCDGSA-N	369.343	1.689	30	1	FDEF	
C[C@@](Cc1ccccc1)(C(=O)NO)C(=O)NCc1ccc(C(=O)O)cc1	13528326	LRKAQINIHXCVHD-IBGZPJMESA-N	356.378	1.755	30	1	FDEF	
C[C@@H]1OC(=O)c2c(O)cc(O)cc2/C=C\C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	169340388	ZGJXQLZYJWYEDT-CFUKBDAYSA-N	362.378	1.543	30	1	FDEF	
CO[C@]12CC(O)=C(O)C(=O)[C@]1(C)c1c(O)c(C)c(O)c(C(C)=O)c1O2	2356703702	PRWCFZQESOJZPH-IRXDYDNUSA-N	350.323	1.902	30	1	FDEF	
C[C@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)COCC(N)=N1	113660122	IHBPTEKOIRADAY-GOSISDBHSA-N	353.357	1.947	30	1	FDEF	
CC(=O)O[C@H]1C(=O)C=C(C)[C@H]2CC3=C(C)C(=O)O[C@]3(OC(C)=O)C[C@@]21C	238787530	HULPKUPHSMPFGY-SKSLQVBQSA-N	362.378	1.996	30	1	FDEF	
C=CCNC(=O)NCCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	5663225	SPHMGBXEEHIWKH-QGZVFWFLSA-N	360.458	1.463	30	1	FDEF	
Cn1ncc(N/C=C2\C(=O)C=Cc3ccccc32)c1C(=O)N1CCOCC1	104030806	QHCGMYYGYOJQAL-VBKFSLOCSA-N	364.405	1.941	30	3	FDEF	
CCS(=O)(=O)C[C@@](C)(O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	28023084	PWGWGXQADJOTNC-CYBMUJFWSA-N	364.345	1.701	30	1	FDEF	
C=C[C@]12C=CCN3CC[C@]4(c5cc(O)ccc5NC(=O)[C@@]4(C(=O)CO)C1)[C@@H]32	2356735461	ATYHYLVKIPVPMW-VMXMFDLUSA-N	366.417	1.350	30	1	FDEF	
C[C@@](O)(C#Cc1cc2c(cc1F)OCCc1sc(C(N)=O)nc1-2)CO	215739306	BPTKJKMXVZEHSV-QGZVFWFLSA-N	362.382	1.078	30	1	FDEF	
O=C(NO)[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1	35270478	BIKFNSILZMPECD-GOSISDBHSA-N	353.422	1.700	30	1	FDEF	
C=CCNC(=O)[C@H]1[C@H]2C=C[C@@]3(CN(Cc4ccccc4Cl)C(=O)[C@H]13)O2	248018606	TZJACDJCWNSDGB-DRMAHVMPSA-N	358.825	1.924	30	1	FDEF	
COC1=C/C(=c2/[nH]c3n(c2=NC(C)(C)CC(C)(C)C)C=CNC=3)C=CC1=O	263591939	SAXVKKILBNCHMZ-SKEZEETHSA-N	368.481	1.521	30	3	FDEF	
N#Cc1nc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2nc1C#N	587261981	KUENRXLJLYNOLE-UHFFFAOYSA-N	361.277	1.153	30	1	FDEF	
CC=C1C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356534133	HPDHKHMHQGCNPE-PEELUZDISA-N	365.426	1.010	30	1	FDEF	
C[C@@H]1CO[C@@H]2C3=C(C[C@@H]4[C@H](C(=O)O)CC[C@@H]5[C@@]1(O)CC[C@]254)C(=O)C=CC3=O	2356815777	CVALYSHQGNNHOX-IHYPJQQXSA-N	372.417	1.668	30	1	FDEF	
Cn1c(=O)c(=O)n(C2CCCC2)c2nc(N/N=C/c3ccco3)ncc21	1911570886	TUCHRJBAIFTVLX-DJKKODMXSA-N	354.370	1.644	30	1	FDEF	
C[C@@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC(C(=O)O)=CC2=O)N1	587832425	BRKOSEUHFUMWME-MLXNANBUSA-N	370.174	1.886	30	1	FDEF	
C[C@H]1CCN(C(=O)CC#N)[C@]12CN(c1ncnc3[nH]ccc13)CC2(F)F	169698985	VXNMBDRGIPLBFW-MEDUHNTESA-N	360.368	1.934	30	1	FDEF	
CC(=O)NC[C@H]1CN(c2ccc(C(=O)/C=C/c3ncc[nH]3)c(F)c2)C(=O)O1	28709419	XUNNIJHMPKRHBF-IHVVCDCBSA-N	372.356	1.906	30	1	FDEF	
CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	66066008	ZDHLSZPFRBINKG-INDMIFKZSA-N	361.523	1.293	30	1	FDEF	
CC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)[C@H]2C=C(CO)[C@@H](O)C[C@H]21	100304475	SAUXNHFIRMCZCG-UHTWSYAYSA-N	372.373	1.455	30	1	FDEF	in-vitro
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C)[C@H]2O	2356619145	UQFKZAAOUCMTRM-WVEFTKCOSA-N	360.406	1.734	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)C(=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	238749259	RRILSSWTIAVLMG-CEYUVMNWSA-N	364.394	1.090	30	1	FDEF	biogenic
O=C(CN1C(=O)N(Cc2ccccc2)[C@@]2(CCc3ccccc32)C1=O)NO	1857566486	ATQZJEQWGCRWNK-HXUWFJFHSA-N	365.389	1.798	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@H](O)C(C)=C[C@H](OC(=O)C(C)C)[C@@H]12	2356391678	YVMWLPLYOKUAMP-OGTAQYDNSA-N	350.411	1.911	30	1	FDEF	
CCCc1cc(C(=O)N[C@@H](CO)C(=O)NO)cc(OC(C)(C)C)c1OC	70463386	ZPBCCEUCRMMASW-ZDUSSCGKSA-N	368.430	1.421	30	1	FDEF	
CC(/C=C/c1ccc([N+](=O)[O-])o1)=N/N1C[C@@H](CN2CCOCC2)OC1=O	31623567	CMVOURRLBQVUFZ-CPTPVMSHSA-N	364.358	1.730	30	1	FDEF	
Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@@H](N)C3)ccnc21	199371127	YASROUSXZWELKY-MRXNPFEDSA-N	362.437	1.582	30	1	FDEF	
O=C(NO)[C@@H]1CCS(=O)(=O)N1CCc1ccc(-c2ccccc2)cc1	13579352	PIZFUXJESIVHOO-KRWDZBQOSA-N	360.435	1.806	30	1	FDEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)NCc1ccco1	2356322191	DBQXAVFRPPNMLW-GVDBMIGSSA-N	360.527	1.519	30	1	FDEF	
CO[C@@]1(C)[C@@H](Oc2c(C)c(O)cc(C)c2C(=O)O)C(O)=C(C)C(=O)[C@@H]1O	2356437536	WEMGBSSILCUJKJ-XYJFISCASA-N	366.366	1.635	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@@H](OC(=O)C=C(C)C)[C@@H]12	2356288238	ZALNJQAQOOHSKK-NYDSOZPESA-N	362.422	1.958	30	1	FDEF	
COCCOc1cc2ncnc(NC3=CC(=O)C=CC3=O)c2cc1OC	101133735	QGHREIIGQGMVTP-UHFFFAOYSA-N	355.350	1.667	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@H]12	2356613607	RRILSSWTIAVLMG-KSYLVVCPSA-N	364.394	1.090	30	1	FDEF	
C=C1[C@H]2CC(=O)[C@@H]3[C@]4(C)CCC[C@](C)(CO)[C@@H]4C[C@H](O)[C@@]3([C@@H]1O)[C@@H]2O	2356729243	PMYOFNQCRLZIEX-PLUUOUEISA-N	350.455	1.039	30	1	FDEF	
CCc1ncnc(N2CCN(C(=O)OC)CC2)c1C#Cc1ccc(N)nc1	149216256	ICIFLXODBNVXAN-UHFFFAOYSA-N	366.425	1.304	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@H](O)/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12	238758783	GXJIVHRXEGIYKR-MMUAQWFJSA-N	362.422	1.980	30	1	FDEF	
CC(=O)OCc1cn([C@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1	299833102	NYIARRGZCBDJQW-SFHVURJKSA-N	367.361	1.868	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(COC(=O)C(C)=CC)C[C@H](O)[C@@H]12	2356421181	BOJZVKSJTQHEHG-XMTFNYHQSA-N	362.422	1.982	30	1	FDEF	
C=C1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	2356331944	WSVOMANDJDYYEY-YQDJYLBVSA-N	372.461	1.724	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](OC(C)=O)[C@@]3(C)[C@@H](O)[C@H]12	29134560	QFJNAUKGMNMIGV-NXNNWPOZSA-N	366.410	1.375	30	1	FDEF	
C=C1[C@@H](OC(C)=O)C[C@@H]2[C@@H](/C=C(/C)[C@@H](OC(C)=O)C[C@H]1O)OC(=O)[C@H]2C	238777542	VMFZQKTXDRFQMA-IWPQYBAASA-N	366.410	1.685	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(CO)=C\[C@H](OC(=O)/C(C)=C/C)[C@H]12	238764378	WWQFQBLLNPLMNS-CGHIJZAESA-N	362.422	1.984	30	1	FDEF	
N#C/N=C(/NCCCNc1nccc(N)n1)NCCSc1ccccc1	169327532	LGQUIEZBGYNSEX-UHFFFAOYSA-N	370.486	1.669	30	1	FDEF	
C[C@]1([C@H](O)CO)CC[C@]2(C)C3=CC(=O)[C@H](O)[C@](C)(CO)[C@H]3CC[C@H]2C1	2356425979	UZAGBVGAZDIXDM-KUOGFLHTSA-N	352.471	1.431	30	1	FDEF	
CC(C)[C@@]12O[C@@H]1[C@H]1O[C@@]13[C@]1(O[C@H]1C[C@@H]1C4=C(CC[C@@]13C)C(=O)OC4)C2=O	64503819	SWOVVKGLGOOUKI-XDQIJJAZSA-N	358.390	1.311	30	1	FDEF	
CS(=O)(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)NO	95562065	DYKLZYLZOHTNDU-INIZCTEOSA-N	364.423	1.231	30	1	FDEF	
C[C@]12C[C@H]3O[C@@]34[C@@H](CCC3=CC(=O)C=C[C@@]34C)[C@@H]1CC[C@@]2(O)C(=O)CO	13151923	WQMGIEOKPKMWEY-VTMUJGNOSA-N	358.434	1.718	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C3\CC[C@H]4O[C@]4(C[C@H](OC(=O)C(C)C)[C@@H]12)[C@@H](O)OC3	28971466	XFUPYBHPEVBTJS-OGMCBQOTSA-N	364.394	1.249	30	1	FDEF	
COC(=O)c1ccc(-c2c(C#N)[n+]([O-])c3cc(OC)ccc3[n+]2[O-])cc1	40897763	FERAKAVOXIACHF-UHFFFAOYSA-N	351.318	1.440	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)C/C=C(\C)[C@@H](OC(=O)C=C(C)C)[C@H](O)[C@@H]12	238765312	KMJCZISDTGOTDT-GNSUSHBGSA-N	362.422	1.980	30	1	FDEF	
NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncccc4c32)cc1	14945907	KFUHNOUIIKZZNO-UHFFFAOYSA-N	367.390	1.651	30	1	FDEF	
C=C[C@]1(C)[C@H](O)[C@H](OC(=O)C(C)=CC)[C@]2(O)C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	2356748668	PJQLULXCJWSZLM-VEEKTTQZSA-N	362.422	1.836	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12CC=C[C@@](C(=O)O)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	85559352	OCSSJFLGODGXOU-ZGHMGGRHSA-N	360.362	1.121	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)/C=C\[C@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	299844233	QUQPZVOBOIBITF-WRSQLVDQSA-N	362.422	1.980	30	1	FDEF	
C=C[C@@]12CNCC[C@@H]1[C@](C(=O)OC)(c1[nH]c3ccccc3c1C=O)CO2	14693457	NYHDCCXVPFWHFN-DBVUQKKJSA-N	354.406	1.956	30	1	FDEF	
C[C@H](CC#N)N=c1nc(-c2cccc(Cl)n2)[nH]c(=N[C@H](C)CC#N)[nH]1	1857772930	NTLZDWVSKRAINR-GHMZBOCLSA-N	356.821	1.859	30	1	FDEF	
O=C(NO)c1cnc(N2C[C@H]3[C@H](NCc4ccc(Cl)cc4)[C@H]3C2)nc1	101424929	AQIOMPMNFDEIJO-FICVDOATSA-N	359.817	1.473	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(C)C[C@H](OC(=O)C3=C[C@@H](O)OC3)[C@@H]12	2356578550	VZISNPAYLUAVSJ-QXDIGNSFSA-N	358.390	1.957	30	1	FDEF	
Oc1ccc2c3c1[C@@H](O)[C@H]1O[C@H]1[C@]31Oc3cccc4c3[C@](CC[C@@H]4O)(O2)O1	34383299	LDAZRCIVNCIMFP-YIHIMSTHSA-N	368.341	1.841	30	1	FDEF	
CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(COC(N)=N2)C2(COC2)CO3)n1	220713096	CCUPTYVUDMDNRW-FQEVSTJZSA-N	362.389	1.464	30	1	FDEF	
C[C@]1(O)C[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)C1=O	139407528	VQXKHRGTKIHETG-ORTFUVPKSA-N	364.413	1.258	30	1	FDEF	
C=CC(C)(C)c1[nH]c2ccccc2c1/C=C(\NC(=O)C(N)=O)C(=O)OC	84651945	WMAYXXXLOKRQKS-UVTDQMKNSA-N	355.394	1.747	30	1	FDEF	
C#CCN(CC=C)C(=O)c1ccc(-n2cc(NC(=O)COC)cn2)cc1	11813294	CGKKDQNFKAIBOK-UHFFFAOYSA-N	352.394	1.719	30	1	FDEF	
C=C1CC[C@H]2[C@H](OC(=O)[C@H]2CNC[C@@H]2CCC(=O)O2)[C@@H]2C(=C)[C@H](O)C[C@H]12	2356428743	VJLHQOFHYPUZLL-BSFKJFSNSA-N	361.438	1.343	30	1	FDEF	
C=C1C[C@H](OC(=O)C(C)=CCO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@@H]1CC(=O)[C@@H]2C	2356463552	DLQODZPFIGJMPC-QLGPGMLCSA-N	360.406	1.736	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)CC(C)C)[C@]3(C)[C@H](O)[C@H]12	2356552868	GOCMJIRJRMUKLB-RKBZAVFXSA-N	366.454	1.830	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)C(C)=CC)[C@]1(C)[C@H](O)C[C@@H]3O[C@]3(C)[C@@H]21	2356590250	IGYHYOUVNMWJAC-DLPGQATRSA-N	362.422	1.911	30	1	FDEF	
CCCCC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O	40504884	HJXZLQMYRPWKPJ-LLVKDONJSA-N	359.382	1.850	30	1	FDEF	
CC(C)C1=C2[C@H]3C[C@H]4O[C@](O)([C@@H]5O[C@]45CO)[C@]3(C)CC[C@@]2(C)[C@H](O)C1	238766199	SFTYWNBUZPWGHO-WNNLKHINSA-N	350.455	1.747	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@@H](O)[C@@]2(C)[C@]12CO2	5574563	ZPPOOYJPNZHNBT-NMAPUUFXSA-N	366.410	1.125	30	1	FDEF	
C[C@@H]1CN1C1=CC(=O)c2c(cc(C(=O)NCCN3CCCCC3)n2C)C1=O	13557508	IYJKKFHZAPQMAW-SGZRZGDHSA-N	370.453	1.208	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)[C@H](O)C[C@@H](O)C(=C)[C@H]21	2356500224	PPSCQOPUAPVDMR-HLVUYRRWSA-N	362.422	1.670	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@@]1(C)[C@@H]2[C@@]2(CC[C@H]1OC(=O)C(C)=CC)CO2	2356542876	BEVMEUWEAZHWFW-QKDPBZMOSA-N	362.422	1.912	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(=O)C(=CC)CO)=C[C@H](O)[C@H]12	2356558164	NNYNSZLGEMFPBE-KSZLIROESA-N	362.422	1.984	30	1	FDEF	
CC(O)=C1C(=O)[C@@H]2[C@@H]3[C@H]4C(=O)N(C)c5cccc(c54)C[C@H]3C(C)(C)N2C1=O	2356723275	CSDOXCPMZIXYPE-HSHDSVGOSA-N	366.417	1.939	30	1	FDEF	
C#CCOc1ccc2[nH]cc(C[C@@H](C(=O)OC)N3C(=O)C=CC3=O)c2c1	299852088	NGMRZYJTEPRZTM-INIZCTEOSA-N	352.346	1.189	30	1	FDEF	
CNC(=O)N(O)[C@H]1N(N/C=C2\C=CC=CC2=O)C(=S)SC1(C)C	13119081	IAYPPIXNISQHQL-ANYFNZRUSA-N	354.457	1.539	30	3	FDEF	
CN1C(=O)[C@@]2(N=C1N)c1cc(C#CC3CC3)ccc1CC21CCC(O)CC1	201209264	VZNNARTUOYALMX-IVXJCAOYSA-N	363.461	1.908	30	1	FDEF	
CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2C)CC1	28636306	WVBVFBWFVVPNPZ-UHFFFAOYSA-N	371.470	1.919	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]([C@@H](OC(=O)C(C)=CC)[C@@H]12)[C@@](C)(O)CC[C@H]3O	2356456098	RDPOODRUMBKGIJ-FFKFMXCISA-N	364.438	1.894	30	1	FDEF	
COc1ccc(/C=N/Nc2[nH]nc(C)c2C(=O)NCCc2c[nH]cn2)cc1	40862491	STCQVEWHVZVJQS-LSFURLLWSA-N	367.413	1.868	30	1	FDEF	
COCCN(CC(=O)N1CCC[C@H]1C#N)C(=O)c1ccnc2ccccc12	169310676	QIQBJVQENOLCBL-HNNXBMFYSA-N	366.421	1.838	30	1	FDEF	
CC(=O)NCc1cccc(-c2csc(/N=C(/N)NCCN(C)C)n2)c1	26980376	UPACBMYYSUAUHE-UHFFFAOYSA-N	360.487	1.544	30	1	FDEF	
C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@](C)(CO)CC[C@H](O)[C@]3(C)[C@]2(O)C(=O)C1	2356643659	ATNOHLXITGYFFR-AUQCOVCCSA-N	362.422	1.363	30	1	FDEF	
O=C1CCC(=O)[C@]2(O)[C@H]1C[C@H]1O[C@H]1C21Oc2cccc3cccc(c23)O1	39138132	QGZYJASAHYVAGY-VQZQLGAZSA-N	352.342	1.758	30	1	FDEF	
COCCOc1ccc(-c2nc3nc(C#N)c(C#N)nc3[nH]2)cc1[N+](=O)[O-]	587265977	SUYIGYPDMMDMNJ-UHFFFAOYSA-N	365.309	1.697	30	1	FDEF	
N#C[C@@H]1CNC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@H]2c1ccc(F)cc1	587343455	BZSIMRJRHFJEGG-RWTORFTKSA-N	352.321	1.899	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(O)=CCO)C=C(C)[C@@]1(O)CC=C(C)[C@H]21	2356434272	KAAORAQGNIIKED-INJPQVFBSA-N	362.378	1.087	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@H](O)[C@]3(C)[C@H](O)[C@H]12	2356404492	PJRLXBDFTLKEMI-ZGGGPTEASA-N	364.438	1.750	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@]1(C)[C@@H](OC(=O)/C(C)=C/C)C[C@@H]3O[C@@]3(C)[C@H]21	103886336	LJFIXEDWUIJMPO-KCUSKIJCSA-N	362.422	1.911	30	1	FDEF	
C=C1C[C@@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@H]2C=C(C)CCC1=O	2356564563	TXDXTWAWXLMXOQ-DLBZAZTESA-N	362.378	1.959	30	1	FDEF	
CC(C)=CCC/C(C)=C/CC1=C(N)C(=O)C2=C(NCCS2(=O)=O)C1=O	135845473	DJHHKWSCPIBQME-KPKJPENVSA-N	364.467	1.663	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)/C(C)=C\[C@H]2OC(=O)[C@@]3(CO3)[C@@H]21	523042274	VVMMBNYUQADQMP-UFZJCMJHSA-N	360.362	1.377	30	1	FDEF	biogenic
COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(=O)O)c1OC	13646361	JAGSWKLZBKKKJP-UHFFFAOYSA-N	370.409	1.855	30	1	FDEF	in-vitro
C=CCNC(=O)N1CC[C@](C)(O)[C@H](NC(=O)COC)[C@@H]1c1ccccc1	2356289403	VEEHFSARILUNQX-SCTDSRPQSA-N	361.442	1.211	30	1	FDEF	
C=CCNC(=O)[C@H]1[C@@H]2C(=O)N(Cc3ccccc3Cl)C[C@@]23C=C[C@H]1O3	226393337	TZJACDJCWNSDGB-NNFUDEMPSA-N	358.825	1.924	30	1	FDEF	
CS(=O)(=O)c1ccc(Nc2nn([C@H]3CCC[C@H]3C#N)cc2C(N)=O)cc1	205045996	OWOXRDCLWNAUFE-NHYWBVRUSA-N	373.438	1.994	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(COC(=O)C(C)(C)O)=CC[C@H]12	2356498149	KJTMBRWYNYBORC-HZPDHXFCSA-N	350.411	1.817	30	1	FDEF	
C=C1C(=O)O[C@]2(C)CC[C@H]1C[C@H](O)[C@@](C)(O)CC[C@@H](O)C(=C)CC[C@@H]2O	2356605968	XHRCEHDINKHMDZ-UUVPGAJSSA-N	368.470	1.609	30	1	FDEF	
CC(C)(CC(=O)NCCc1ccccn1)NCC(=O)N1CCC[C@H]1C#N	36310918	BTCJSOFYQQCEIJ-INIZCTEOSA-N	357.458	1.013	30	1	FDEF	
CS(=O)(=O)ON1C(=O)C[C@H](Cc2ccc(C(F)(F)F)cc2)C1=O	40786227	PGBQWZAIPGXRIB-VIFPVBQESA-N	351.302	1.514	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)CC(=O)[C@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238780806	OUCLBKPZGHAPKI-NQKJKCICSA-N	362.422	1.958	30	1	FDEF	
CC[C@]12C=CC(=O)N3CC[C@@]4(c5ccccc5N[C@]45O[C@]5(C(=O)OC)C1)[C@@H]32	238774750	NWCQJLLUJNUGFK-RQUKQETFSA-N	366.417	1.959	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](OC(C)=O)[C@]3(C)[C@@H](O)[C@H]12	299882730	QFJNAUKGMNMIGV-VSQRXQSNSA-N	366.410	1.375	30	1	FDEF	
C[C@]12COS(=O)(=O)CC1=C(c1ccccc1Br)C(=O)O2	169343898	WBJLRHMWTVAKDN-ZDUSSCGKSA-N	359.197	1.878	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@H](O)C(C)=C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356443815	ABJWHYSCCHJFPV-TZNCUMHOSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@](C)([C@@H](OC(=O)C(C)=CC)C[C@H]12)[C@H](O)C[C@@H]1O[C@@]13C	2356590251	IGYHYOUVNMWJAC-KWPUJSDSSA-N	362.422	1.911	30	1	FDEF	
CCCC=CC=CC(O)=C1C(=O)N[C@@H](C[C@@](O)(C(=O)O)C(C)C)C1=O	2356626820	KFPNOBOIRHFOMC-SGTLLEGYSA-N	351.399	1.640	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@H](OC(=O)CC(C)C)[C@@]3(CO)C[C@H]12	238774900	NEXYYLNXGUSIGP-RXOYHODJSA-N	366.454	1.832	30	1	FDEF	
COc1cc2nc3c(=C(C#N)C#N)c4ccccc4n3c(=O)c2cc1OC	1655208	ULDFXZSGYYPORJ-UHFFFAOYSA-N	356.341	1.935	30	1	FDEF	
N#Cc1cccc(F)c1N1C[C@H]2[C@H](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)[C@H]2C1	101180607	CLPMLRHDUWYGIQ-YUYGLALOSA-N	371.391	1.184	30	1	FDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C1CC1)C(C)(C)C	28765351	CRJIZTSRHKBTKG-HZSPNIEDSA-N	355.479	1.457	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@]1(O)C[C@@H]3O[C@]3(C)[C@H]21	2356516060	KIIPATPYZGTRNR-YKVXWXDXSA-N	360.406	1.831	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)[C@@H](C)CO)[C@H]12	2356585636	WWDKLIYLABOJLE-UTSOLEGOSA-N	350.411	1.672	30	1	FDEF	
COc1cc2sc(C/N=C(\NO)S(=O)(=O)O)cc2c(F)c1OC	33998562	RCVXQTQMPDCXOR-UHFFFAOYSA-N	364.376	1.780	30	1	FDEF	investigational
NC(=O)c1cc2n(n1)-c1cc(C#C[C@@]3(O)CCC[C@@H]3F)ccc1OCC2	220010592	STRBREBEYWCQMF-HKUYNNGSSA-N	355.369	1.511	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1C(=O)[C@H]1O[C@@]1(C)[C@]1(OC(=O)/C(C)=C/C)CC=C(CO)[C@H]21	206170404	IPFKLTPOAQBHJC-IWAUUZOWSA-N	374.389	1.011	30	1	FDEF	biogenic
C[C@H](CO)[C@@H]1[C@H](O)[C@H](O)C2=CC3=C(CO)C(=O)CC[C@@]3(C)CC[C@@]21C	2356382361	XZPHWDDYNZKGQF-JOYGLHSCSA-N	350.455	1.351	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(=O)C(C)=CCO)=C[C@H](O)[C@H]12	2356684145	KJJWPGMBKPQMMD-KSZLIROESA-N	362.422	1.984	30	1	FDEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc(F)cc2)cc1	95561836	YIISHVULMUIUMW-UHFFFAOYSA-N	368.386	1.531	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\CO)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	238767010	DTSKIDAIGJZSRS-IITHCAMPSA-N	362.422	1.984	30	1	FDEF	biogenic
CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(C)c3n2)CC1	4239045	SCXKRSQGJNJUCC-UHFFFAOYSA-N	361.409	1.014	30	1	FDEF	aggregator
Cc1nc2ccc(C#C[C@@](C)(O)c3ncccn3)cc2n1-c1ncnc(N)n1	103249653	VCIGLTHIUVBNRY-LJQANCHMSA-N	372.392	1.150	30	1	FDEF	
Cc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N[N+](=O)[O-])cc1)[n+]2C	26827868	SUDDMZSGEUEDPD-DJKKODMXSA-N	352.378	1.379	30	1	FDEF	
O=C1C=C(c2ccc3c(c2)C(=O)N([C@H]2CCC(=O)NC2=O)C3=O)CCC1	28862658	PSGQIJDHIZUPLP-HNNXBMFYSA-N	352.346	1.224	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC[C@@H](O)[C@@]3(C)[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356599056	MFBXVHFBISQHLH-OOJUJINSSA-N	362.422	1.670	30	1	FDEF	
CC=CC=CC(=O)[C@H](O)[C@@H](O)CCCc1cc(OC)cc(O)c1C(=O)O	2356861318	UHQLPRRNUSKTMR-YJBOKZPZSA-N	364.394	1.845	30	1	FDEF	
CC1=C[C@H]2O[C@@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](O)[C@](C)([C@@]2(C=O)CC1)[C@@]31CO1	27650656	GEBPUMCVRSRQBM-JWYIDPQISA-N	364.438	1.741	30	1	FDEF	
CN(C)c1ccc(C/C(=N\O)C(=O)NCCS)cc1Br	44091408	PBCYKCOIPVXISI-LFIBNONCSA-N	360.277	1.934	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](OC(=O)/C(C)=C/C)[C@@]3(C)[C@@H](O)[C@H]12	40980687	WUMRXBPDXGXSJC-JYJHRMTHSA-N	364.438	1.750	30	1	FDEF	biogenic
CN[C@]12CC3(C=CC(=O)C=C3)O[C@@]1(Cc1ccc(OC)cc1)N(C)C(=O)N2	143653296	ZCTVQFBNZMKKCR-VQTJNVASSA-N	369.421	1.359	30	1	FDEF	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@@H](C)[C@@H](O)C(=O)[C@H]2[C@]31C	95910373	JFBCRMVSRHYIIU-SONCKRQGSA-N	362.422	1.036	30	1	FDEF	biogenic,in-vitro
C=CC[C@@]12C=C(OC)C(=O)[C@](O)([C@H](c3ccc4c(c3)OCO4)[C@H]1C)[C@@H]2O	101164975	ARJPOKJXTYKNPF-KVHFVPOGSA-N	358.390	1.916	30	1	FDEF	
CC(C)(CC(=O)N1CCCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	49035374	VTDRHIJOQBZZOM-GJZGRUSLSA-N	352.454	1.610	30	1	FDEF	
C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)[C@H](O)CO	256368961	AWWCEQOCFFQUKS-YZRLXODZSA-N	364.482	1.573	30	3	FDEF	
N#Cc1nc(N2CCOCC2)nc(N(Cc2ncccn2)C2CCCC2)n1	1857542477	HQEORVVZXKWXPV-UHFFFAOYSA-N	366.429	1.319	30	1	FDEF	
Cn1nc(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2O)c2c(c1=O)CCC2	27518572	RFGLAYDHKZIKGS-IAGOWNOFSA-N	367.405	1.793	30	1	FDEF	
CCN(C)c1ncc(C(=O)N2CCOCC2)c(-c2ccc(C#N)cc2)n1	82159552	DDQRMHFLDYNRMK-UHFFFAOYSA-N	351.410	1.944	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C\C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]1O)O2	95560611	LEMMNOMGQFFVKL-LFPYARDOSA-N	374.389	1.525	30	1	FDEF	
C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)[C@H](C)[C@@H]21	2356464087	WSRGRZRMKSTDQJ-MXASKKJJSA-N	350.411	1.673	30	1	FDEF	
C#CCn1c(=O)c2c(nc3n2CCCN3CC2CCCCC2)n(C)c1=O	103251242	JGAXLZVTNMDVRB-UHFFFAOYSA-N	355.442	1.320	30	1	FDEF	
C=C(CO)C(=O)O[C@@H]1CCC(=C)[C@@H]2[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@H](O)C[C@@]21C	2356647163	CWQBHIPVFJFGMW-LGJYOPEASA-N	350.411	1.362	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C\CO)CO)[C@H]12	238785575	VWJYWGYJIDQUEG-LMWHLECTSA-N	362.422	1.984	30	1	FDEF	
CC(C)(C)[C@H]1OC[C@@H]2C(=O)/C(=C(/NCCCCN)c3ccccc3)C(=O)N21	169310899	SMLDNFJVFAQNQX-DTMXIDCSSA-N	371.481	1.909	30	1	FDEF	
CC1(C)CC=C[C@@H]([C@@H](COC(=O)c2ncc(C#N)[nH]2)S(C)(=O)=O)C1	169701499	CBFFXTAVHUPHPB-DGCLKSJQSA-N	351.428	1.844	30	1	FDEF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(Br)[C@H]1C5	29395882	ASBUHTWFSUGVJA-ISWURRPUSA-N	362.223	1.924	30	1	FDEF	
N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21	4239181	KXNXVPWYOJLVER-UHFFFAOYSA-N	368.422	1.665	30	1	FDEF	
CN/C(=N/CCCCn1nc(-c2ccc(OC)cc2)ccc1=O)NC#N	27208327	JKFSSESRPPUGSN-UHFFFAOYSA-N	354.414	1.345	30	1	FDEF	
CC[C@@H](C)[C@H](N)C(=O)OCCN(O)C(=O)Cc1ccc(OC)c(O)c1	28090587	GNXQHEGAQMZQOT-BZNIZROVSA-N	354.403	1.078	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H](OC(C)=O)[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(C)=O)[C@@H]12	13339157	HASLHYVOAVRCIX-ZMBBXHGOSA-N	362.378	1.359	30	1	FDEF	biogenic
CC(C)C[C@H](NC(=O)N1CCN(c2ccc(O)cc2)CC1)C(=O)NCC#N	82065385	MKSSIBRXPQKBJT-KRWDZBQOSA-N	373.457	1.278	30	1	FDEF	
CCCCCCCCC/C=C/C=C/C(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@@H]1O	137101178	ROSLZQBQMUZUCK-OQPIQEIFSA-N	353.459	1.391	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(C)=O)[C@H]12	2356444366	SUWJOVRSVSYSQN-FEFVAOQBSA-N	364.394	1.845	30	1	FDEF	
C=C1[C@H](O)[C@@]23[C@@H](O)C[C@H]4C(C)(C)CCC(=O)[C@@]4(C)[C@H]2[C@@H](O)C[C@H]1[C@H]3O	2356460047	IEMWQOKNVXLTGS-DYMVYDHSSA-N	350.455	1.038	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12COC(=O)[C@@](C)(C[C@H](O)C1)[C@H]2[C@@H]3C(=O)O	104383604	MEKWLWHELUEYHS-VEEATJFZSA-N	362.422	1.499	30	1	FDEF	in-man
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1CC[C@@]1(CO1)[C@H]2CC=C1C(=O)OC[C@@H]1O	2356574393	YKPLIKPPBOCWOJ-KJMRPAGDSA-N	366.454	1.175	30	1	FDEF	
N#C[C@H](Cc1ccc(-n2cccn2)cc1F)NC(=O)[C@H]1N[C@@H]2CC[C@H]1C2	219316767	YFJMUZCPWDVHKP-KRXQYRFLSA-N	353.401	1.703	30	1	FDEF	
CC(C)(CC(=O)N1Cc2ccccc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N	84904589	DBDNUYSKDGIQAV-FUHWJXTLSA-N	354.454	1.787	30	1	FDEF	
C=C(CO)C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)[C@@H](C)[C@H]12	238772834	WSRGRZRMKSTDQJ-AKMLHKMISA-N	350.411	1.673	30	1	FDEF	biogenic
O=C1C=CC=C/C1=N\c1cc(N2CCOCC2)c2c(c1[N+](=O)[O-])NON2	13122098	JFULSEPQWDOHHG-LICLKQGHSA-N	357.326	1.883	30	1	FDEF	
CC(C)[C@@H]1[C@H](O)C(=O)[C@@H]2C(=O)C3=C(C(=O)O)[C@H](O)CC[C@]3(C)CC[C@]21C	2356721568	IYTKKCNBDYMWIQ-WLYYKTMLSA-N	364.438	1.730	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C=C(C)[C@]13O[C@@H]1[C@@H]1O[C@]1(C)[C@H]23	2356730783	HFVIDNCEEKEUGB-COWRILJWSA-N	358.390	1.847	30	1	FDEF	
COc1cc(/C=N/N2C(=N)NN[C@@]23C(=O)Nc2ccc(C)cc23)ccc1O	1911582159	IZGRCOJEQOQVKA-DZZWEGAPSA-N	366.381	1.193	30	1	FDEF	
CC1(C)CC=C[C@H]([C@@H](COC(=O)c2ncc(C#N)[nH]2)S(C)(=O)=O)C1	169701500	CBFFXTAVHUPHPB-WCQYABFASA-N	351.428	1.844	30	1	FDEF	
CN1N=C(O[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@]2(C)O)[C@@H]2C[C@@H]2C1=O	602142	AOIMJPBSLSNZMU-NCPSFGDWSA-N	355.394	1.960	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](OC(=O)C(C)=CC)[C@@H](O)C=C(C)[C@H]21	2356425198	IYEXRBSLHNANIW-JAAGWLQBSA-N	362.422	1.670	30	1	FDEF	
C[C@]1([C@H](O)CO)CC[C@]2(C)C3=CC(=O)[C@H](O)[C@](C)(CO)[C@@H]3CC[C@H]2C1	2356425981	UZAGBVGAZDIXDM-SLNCAGFTSA-N	352.471	1.431	30	1	FDEF	
CO[C@]1(C)[C@H](O)C(O)=C(C)C(=O)[C@@H]1Oc1c(C)c(O)cc(C)c1C(=O)O	2356343276	OFAIPEZAGBTTCZ-SOLBZPMBSA-N	366.366	1.635	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@@]1(C)[C@@H]2[C@](C)(O)C=C[C@H]1O	2356431114	CUXWBBKXGFYYOG-MBSGVECBSA-N	350.411	1.360	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O[C@@H]1O)[C@@H]2[C@@H]3C(=O)O	2356611684	GFEIVLLXVCBXOQ-LOBIZACSSA-N	362.422	1.846	30	1	FDEF	
C=C(C)C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40568582	LVYBFEZUFHRDIQ-UONOGXRCSA-N	350.440	1.179	30	1	FDEF	
CC(=O)OC[C@]12CC[C@@H]3[C@H](/C=C(\C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1O2)C3(C)C	238746962	ISKWCIOBLSJVHG-NAFNPNRVSA-N	352.427	1.992	30	1	FDEF	
COC(=O)c1ccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2n1	587261748	HNTIXTAZMJBTGO-UHFFFAOYSA-N	368.305	1.801	30	1	FDEF	
Cc1cc(C)c2c(c1)/C(=N/CCc1ccc(S(N)(=O)=O)cc1)C(=O)N2	1772619038	BDMKXSRCHXJZER-UHFFFAOYSA-N	357.435	1.935	30	1	FDEF	
COc1ccc2c3c1O[C@@H]1C(=O)/C(=C/N(C)C)C[C@@H]4[C@@H](C2)N(C)CC[C@@]314	169365570	IGEDSEKZRDPCKN-NBCZFWIRSA-N	354.450	1.989	30	1	FDEF	
COc1ccc(S(=O)(=O)O[C@H]2C[C@H]3C[C@@H](OC(C)=O)[C@@H](C2)N3C)cc1	28526186	SQYAXHIBETZAMY-GUDXXQAFSA-N	369.439	1.567	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@@H]1[C@H](O)C=C(C)[C@]21O	2356487599	GBOICSBDXZIUKE-BDCPWUBGSA-N	360.406	1.590	30	1	FDEF	
CC1=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2C(C)=CC[C@H](O)[C@]2(C)[C@@H](O)CC1	2356539050	ALWWZYJXKOQZBH-APYPKHJSSA-N	364.438	1.235	30	1	FDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(=O)C(C)=CC)C3=C(CO)C(=O)O[C@H]3[C@@H]12	2356776118	DWQGFLLRGZHSCV-ZUJMOGDFSA-N	362.422	1.816	30	1	FDEF	
COc1cccc2c1O[C@H]1C=C(OC[C@H]3CO3)C=C(OC[C@@H]3CO3)[C@@H]1C2=O	169291591	CYLZUXMOTXTDLO-LUVWLHFXSA-N	372.373	1.867	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)[C@@H](C)CC)[C@H]1[C@H]2O	2356593628	RGTKSOPHLWXQCO-IZEWHEGASA-N	362.422	1.814	30	1	FDEF	
CC(C)CC(=O)O[C@@H]1C[C@]2(CO2)[C@H](O)[C@H](O)[C@]2(C)CC[C@](O)(C(C)C)[C@H]12	2356657550	KFPNPVSAIQCGEQ-VVRJILRHSA-N	370.486	1.642	30	1	FDEF	
C=C1[C@H]2C[C@@H](O)[C@@H]3[C@](C2)(C(=O)O[C@H]2CC[C@@]4(C)CO[C@H]5OC[C@]23[C@H]54)[C@@H]1O	138774051	PADYQJTWJTWLFC-MBOXDXNJSA-N	362.422	1.005	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@H]1O	230078692	SDFKKMBWIQKUOQ-BVTNLRSPSA-N	362.422	1.980	30	1	FDEF	
C=C(C)CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)[C@H]1C5	169371015	XYNMWXGXZKKUFD-CGRMTHRGSA-N	365.433	1.981	30	1	FDEF	
C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccccc1	2356286300	IFDVFDZTVCKSRL-RCCFBDPRSA-N	363.527	1.793	30	1	FDEF	
C[C@]12CC(=O)[C@H]3[C@@H](CC[C@H]4CC(=O)C=C[C@@]43C)[C@H]1CC[C@]2(O)C(=O)CO	2356677751	XGRPDOONUXQWRT-NTKMDCDRSA-N	360.450	1.846	30	1	FDEF	
Cn1c(C[C@H](C(=O)NO)C(=O)NCc2ccccc2)nc2ccccc21	28640113	JNHYQSMXRVPXEX-AWEZNQCLSA-N	352.394	1.554	30	1	FDEF	
CCCCCC(=O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO	14612895	LELKHRGGSUZGLL-KRWDZBQOSA-N	358.479	1.973	30	1	FDEF	biogenic
CCOc1ccc(CC(=O)NO)cc1-c1nc2c(CC)nn(C)c2c(=O)[nH]1	1772604718	VEVDWWWFNJLPIV-UHFFFAOYSA-N	371.397	1.333	30	1	FDEF	
CC(=O)O[C@H]1C[C@H]2C[C@@H](OS(=O)(=O)c3cccc(C)c3)C[C@@H]1N2C	169350737	OGXAKIFZEFQCDI-JHNDHUHGSA-N	353.440	1.867	30	1	FDEF	
CN(C)CCO/N=C1/c2ccncc2C(=O)c2c1ccn2CCN(C)C	101427795	DKNUTKWGKBDFMK-FXBPSFAMSA-N	355.442	1.320	30	1	FDEF	
COc1ccc(/C=C/C2=NC(N)=N/C(=C3/C=CC=CC3=O)N2)cc1OC	100565050	PEPIUVYMJRQIDX-FUIQUSNNSA-N	350.378	1.940	30	3	FDEF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](O)C[C@H](C)[C@H]2[C@]1(C)C(=O)C=CNC(N)=O	2356543578	UEHWIVHNYSCUMK-JADIMPJRSA-N	364.486	1.970	30	1	FDEF	
CC(=O)O[C@H]1C[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)C[C@@H]2[C@@H](/C=C/1C)OC(=O)[C@@H]2C	238736204	IKMSENMNMRIMLF-RKVFHGQASA-N	366.410	1.925	30	1	FDEF	
Oc1ccc2c3c1O[C@@H]1[C@]4(CC[C@]5(O)[C@@H](C2)N(CC2CC2)CC[C@]315)CO4	169336727	IOCPLHBVEWTIOU-MKCNHSFFSA-N	355.434	1.725	30	1	FDEF	
COc1ccc2c3c1O[C@H]1C(=NOCC(=O)O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314	2356343887	WKJYCUVUZIIMJA-HJWMAQEXSA-N	372.421	1.821	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12	238753011	NWAGJEHYRXNHPW-JWKHKKNQSA-N	362.422	1.911	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]12COC(=O)[C@@](C)(C[C@@H](O)C1)[C@H]2[C@@H]3C(=O)O	238760963	MEKWLWHELUEYHS-PQRDJVBRSA-N	362.422	1.499	30	1	FDEF	
C[C@]12CC[C@@]34COC(=O)[C@@H]3C=CC(=O)[C@@H]4[C@@]1(C)C[C@H](C1=C[C@@H](O)OC1=O)O2	238752765	KTXCGCWZRHGKEO-YXUAVPAWSA-N	374.389	1.050	30	1	FDEF	
C/C=C1/CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@](O)(C=O)[C@H]1C[C@H]24	14685673	RYVKHIPFBXTHIQ-DZKPDWSZSA-N	352.434	1.644	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	100781482	GAQSCLQIDHHPEE-ICRGGXLMSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
CC=CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)[C@H](O)C[C@@]3(C)[C@@]1(C)[C@]21CO1	2356664021	DPHSCJIDHMQVIC-XPXMDDGWSA-N	350.411	1.109	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CC[C@H](OC(=O)C(C)C)C3=C[C@@H](OC3=O)[C@@H]12	2356679916	MICXHPXXJBFMET-JJXSEGSLSA-N	362.378	1.216	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@H]3[C@H](OC(=O)/C(C)=C\C)[C@H]1O)O2	238745102	XFJPQXBCMLVNGW-SXRMYDBASA-N	374.389	1.525	30	1	FDEF	
CCCOC1=CC(=O)/C(=C/NNc2cc(N3CCOCC3)ncn2)C=C1	13122591	CVGJLMJHJGMOCT-WYMLVPIESA-N	357.414	1.563	30	3	FDEF	
N#CC(C#N)C1=NCCN1CCNCc1ccc(CN2CCCCC2)o1	169714629	XVGLAFPHPBJZEL-UHFFFAOYSA-N	354.458	1.733	30	1	FDEF	
COC(=O)[C@@H](Cc1ccccn1)NC(=O)CCCCCCCC(=O)NO	59149029	PFCFDLMMOWZLPP-OAHLLOKOSA-N	365.430	1.518	30	1	FDEF	
CN1CCN(CCn2cnc3c(NC4CCCCC4)nc(C#N)nc32)CC1	22932245	OGODDSLNRULSMM-UHFFFAOYSA-N	368.489	1.690	30	1	FDEF	in-vivo
CNC(=O)OCc1c2c(n(C)c1COC(C)=O)C(=O)C(C)=C(OC)C2=O	29553559	JGPRFUBKJVLXNC-UHFFFAOYSA-N	364.354	1.244	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@@H]2OC(=O)C(=C)[C@@H]21	2356481189	HTMCLLSRQWRPTN-QMYADUOMSA-N	360.362	1.136	30	1	FDEF	
Oc1ccc2c3c1[C@H](O)[C@@H]1O[C@@H]1[C@@H]3c1ccc(O)c3c1[C@@H]2[C@@H]1O[C@@H]1[C@H]3O	2356496565	XSDHEAABYNNUIQ-MZQVXXHSSA-N	352.342	1.304	30	1	FDEF	
C=C([C@H](O)C=C[C@](C)(O)CO)[C@@H]1CC(O)(O)[C@]2(C)[C@@H]3CC[C@H](C)[C@@H]3[C@H]12	2356638126	SBXPDXWPFXUSCT-GICDLXPCSA-N	352.471	1.202	30	1	FDEF	
C=CCNC(=O)C(C)(C)N(CCCn1ccnc1)C(=O)c1cccnc1	28953363	WJFJBKDYJOWZED-UHFFFAOYSA-N	355.442	1.891	30	1	FDEF	
O=C(NO)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(-c2ccccc2)cc1	73330437	TZRWLUAWTLLHBS-HNNXBMFYSA-N	360.391	1.539	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](OC(=O)CC(C)C)[C@@]3(C)[C@@H](O)[C@H]12	238775310	GOCMJIRJRMUKLB-DYXDODKQSA-N	366.454	1.830	30	1	FDEF	
CCC(=O)N(CCCN=C(N)N)C1CCN(CCc2ccccc2)CC1	13588986	WOQPFMCJBFSWRF-UHFFFAOYSA-N	359.518	1.596	30	1	FDEF	
C[C@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ncc(F)cc2F)C1=O	1857558248	NPWUFMSZZXYILP-GOSISDBHSA-N	370.315	1.881	30	1	FDEF	
C=C1[C@H]2C[C@@H]3OC(=O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]3[C@]54C=O)[C@@H]1O	103139256	JMIUNKRFQSRSEF-XPWGAOGYSA-N	360.406	1.402	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CO)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]1C(=C)CO	2356315429	ZILXUOPJSCHIRQ-ICAQPKAASA-N	350.411	1.385	30	1	FDEF	
C=C1CCC2=C(CO)C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O	2356754531	LCRDWOLDJDBCIK-KZNAEPCWSA-N	364.394	1.751	30	1	FDEF	
CCCCCCCC(=O)OC[C@@H](O)Cn1cc(CN2CCOCC2)nn1	82156101	NJSFRYZVFHQPHZ-KRWDZBQOSA-N	368.478	1.375	30	1	FDEF	
C=C[C@]1(C)C=C2C(=O)[C@@]3(O)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)[C@@H](O)C1	85943257	RGMZNUAVQHIGNL-XZTVABTISA-N	362.422	1.242	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)/C=C\[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	299844232	QUQPZVOBOIBITF-LTIHWOSWSA-N	362.422	1.980	30	1	FDEF	
N#Cc1nc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1N	587890022	KWAIWLAFDXWMOK-UHFFFAOYSA-N	360.204	1.948	30	1	FDEF	
N#CN/C(=N\CCN)NCCCOc1cccc(CN2CCCCC2)c1	13456502	HDNYARDFRMPQKD-UHFFFAOYSA-N	358.490	1.416	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@H]1[C@H]2O)C(=C)[C@@H](C(C)(C)CCCO)C[C@H]3O	2356400938	OCYZZLMYUNIWJG-VRDGRCMLSA-N	350.455	1.205	30	1	FDEF	
CC(C)[C@H](S)C(=O)N[C@@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)O)C3	26732481	ICVAKVXFPOSUDK-IPYPFGDCSA-N	362.451	1.414	30	1	FDEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccs1	2356298350	WUXKBVGGLBCAAA-XHSDSOJGSA-N	367.540	1.302	30	1	FDEF	
Cc1ccc2c(c1)[n+]([O-])c(C#N)c(NC(=O)c1ccc([N+](=O)[O-])o1)[n+]2[O-]	103147731	VHWXLSDCNRXMQU-UHFFFAOYSA-N	355.266	1.040	30	1	FDEF	
CC(=O)OCC1=C2[C@H](OC(C)=O)C(C)=C=CCC[C@]3(C)O[C@@H]3[C@@H]2OC1=O	2356484209	MHLJPRBQAUGTFD-QUVMDKGBSA-N	362.378	1.756	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H]1[C@@H](O)[C@@H]2O)[C@@]1(C)CCC[C@@](C)(CO)[C@H]1C[C@H]3O	2356522946	AEVJUXOVPDPKGQ-AOZRDDKRSA-N	350.455	1.039	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C3CC[C@@H]4O[C@@]4(C[C@H](OC(=O)C(C)C)[C@H]12)[C@@H](O)OC3	2356678894	XFUPYBHPEVBTJS-LQDAGBJNSA-N	364.394	1.249	30	1	FDEF	
C=C1[C@@H]2CC[C@H]3[C@H](O)[C@@]2(C[C@H](O)[C@]2(O)[C@@H]1CC(=O)C2(C)C)C[C@]3(C)O	2356742406	RJCSAHDJAYOTDL-KTSMBBFRSA-N	350.455	1.182	30	1	FDEF	
C[S@+](CCCc1ccccc1)CC(P(=O)(O)O)P(=O)(O)O	28862422	HEGRVMGKUKDYFL-NRFANRHFSA-O	355.309	1.549	30	1	FDEF	
Nc1ccc(C(=O)N[C@@H](C(=O)NO)c2ccc(-n3cccn3)cc2)cc1	223256432	XHKYHEBAKPKAIX-MRXNPFEDSA-N	351.366	1.431	30	1	FDEF	in-vitro
C=C1C(=O)[C@@]23[C@@H](O)C[C@@H]4[C@@](C)(CO)[C@H](O)CC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O	95914208	FIZSEWZPHPRZAP-XLOMOLDSSA-N	350.455	1.039	30	1	FDEF	biogenic,in-vitro
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12COC(=O)[C@@](C)(C[C@H](O)C1)[C@@H]2[C@H]3C(=O)O	257481440	MEKWLWHELUEYHS-KPRLYYFJSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
C[C@@H]1CO[C@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@@H]32	169362544	OXRZFGLACMYMQB-VOZBZGINSA-N	362.401	1.645	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@]4(C)O[C@H]4C[C@@H](OC(=O)C(C)=CC)[C@@]3(C)[C@@H](O)C[C@H]12	2356450201	LJFIXEDWUIJMPO-JQJJMWPOSA-N	362.422	1.911	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@](C)(CC[C@H]12)[C@H](O)CC[C@@]3(COC(C)=O)OC(C)=O	2356480862	UXSXXZZAMNPKBG-AUTURXRWSA-N	366.410	1.520	30	1	FDEF	
C=C(CO)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(COC(C)=O)=C2[C@@H]1OC(C)=O	2356506174	DUURXMLVWHXTHG-VGQSVSGKSA-N	350.411	1.961	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](O)[C@@]3(COC(=O)CC(C)C)C[C@@H]12	2356575411	LWWMKUMNVVIUJC-QEJBLLITSA-N	366.454	1.832	30	1	FDEF	
C=C[C@]1(C)CC[C@H](C(O)(COC(C)=O)COC(C)=O)[C@@H](O)[C@@H]1C(=C)C	15149971	VGJMSQCITPKNFM-WNRNVDISSA-N	354.443	1.999	30	1	FDEF	biogenic
O=C(NCCS)/C(Cc1cc(Br)cc([N+](=O)[O-])c1)=N/O	44091384	JRIHQTWEWLQFRY-GXDHUFHOSA-N	362.205	1.776	30	1	FDEF	
C#CCn1c(=O)c2c(nc(/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O	13776403	DAGFPIIJRDEUGX-CMDGGOBGSA-N	354.797	1.891	30	1	FDEF	
N#Cc1ccc(N[C@@H]2CN[C@H](C(=O)N3[C@H](C#N)C[C@@H]4C[C@@H]43)C2)cc1Cl	14948923	DVEIKFQBMOORMY-WKOIVZFLSA-N	355.829	1.867	30	1	FDEF	
C[C@H](O)CC[C@@H]1O[C@]2(C[C@@H]1O)C[C@@H]1C(=C3CC[C@@H](C)O3)C(=O)C[C@@H]1O2	2356481236	JACPLNLRQCNGQJ-SYRVMVKPSA-N	352.427	1.824	30	1	FDEF	
C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(CO)=C2[C@@H]1OC(C)=O	2356571383	PYOQAXABPHAOEL-FZXCNUEYSA-N	350.411	1.961	30	1	FDEF	
C=C1[C@@H]2[C@@H](O)[C@@H](OC=O)C3=C(C(=O)[C@@H](O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	2356702425	CLRLJFDKOFWCHB-PNPBHZBBSA-N	374.433	1.347	30	1	FDEF	
C[C@@H]1CCC(=NNc2ccccc2C(=O)O)c2ncc(C(=O)NO)c(=O)n21	253637107	YZDOFYWRPVZVQD-SECBINFHSA-N	371.353	1.232	30	1	FDEF	
CO/N=C(/C(=O)OC)c1cccc(Cn2cc(-c3cccnc3)nn2)c1	28822384	NXPKOMQZPIJNFN-HEHNFIMWSA-N	351.366	1.912	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(CO)=C1C[C@@H]3O[C@]3(C)[C@@H]12	2356639239	IWNYNBDVMJGLFZ-BSPRTOCGSA-N	360.406	1.832	30	1	FDEF	
CCCCC[C@H](O)CCCCCCC(=O)CCN(O)C(=O)[C@@H](N)CO	2356751932	YESYQRVJZKHZCB-RDJZCZTQSA-N	360.495	1.765	30	1	FDEF	
C=CC(C)(C)[C@]12C=C(O)C(=O)N3[C@H](C)C(=O)N[C@@]31N(O)c1ccccc12	2356799519	UNSBPRMVTRXQEW-CXWAGAITSA-N	355.394	1.802	30	1	FDEF	
C=C1[C@H](O)[C@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@@]12CCC[C@](C)(CO)[C@@H]1C[C@@]3(O)OC2	2356832200	IAAAONATWJNDAH-ULBFBDQBSA-N	350.455	1.198	30	1	FDEF	
Cc1nc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)c(C)o1	43019272	YIVHEIDCCXKPDU-AWEZNQCLSA-N	360.801	1.926	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@]4(C)O[C@@H]4[C@H]4O[C@]34C(C)=C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	238736582	HFVIDNCEEKEUGB-XHWCAATASA-N	358.390	1.847	30	1	FDEF	
COc1cc(C(=O)N2CCOCC2)ccc1Nc1ncc(C#N)c(OC)n1	169705201	IBAVOSDPMBRDAP-UHFFFAOYSA-N	369.381	1.581	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1CC(C(=O)O)=C2C(=O)C=C(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]21	2356417203	TZTNBBJNIUDTRA-DPJWHCEJSA-N	374.389	1.972	30	1	FDEF	
CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2cccc(C)c2)c(=O)n1CC	101204870	IDYLTQUWXPGKQC-IQOWBAITSA-N	357.435	1.326	30	1	FDEF	
C=C[C@H](c1ccccc1)[C@@]1(OC(C)=O)C(=O)C(=O)O[C@H]1[C@H]1COC(C)(C)O1	105530018	RKSAATWCHUBICD-RNKNFESXSA-N	374.389	1.904	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)CC(C)(C)O)CC(=C)[C@@H]1C[C@@H](O)C(=C)[C@H]12	2356642396	FSKLYZXJGAAEQB-YCJBILRDSA-N	362.422	1.670	30	1	FDEF	
C[C@@H]1S/C(=C2/C=CC=CC2=O)N[C@@H]1[C@@H]1SC[C@](C)(C(=O)O)N1C	83922721	POSGHHRHGGIMCK-VXCYKSAESA-N	352.481	1.835	30	1	FDEF	in-vitro
CS(=O)(=O)ON1C(=O)C[C@H](Cc2ccccc2C(F)(F)F)C1=O	40818080	YWRDYXVVMDOZEH-VIFPVBQESA-N	351.302	1.514	30	1	FDEF	
CN(C)CC#Cc1ccc([C@H]2[C@@H](CO)N(C(=O)C3CCCC3)[C@H]2C#N)cc1	95896032	HZSCUUQIIPCPJY-PWRODBHTSA-N	365.477	1.969	30	1	FDEF	
Cn1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cnc1CO	587890085	ONLRSWSLBSJMGX-UHFFFAOYSA-N	352.221	1.930	30	1	FDEF	
OCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO	1772648776	QBOFZGVUFXYCGS-UHFFFAOYSA-N	360.143	1.433	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@H](OC(=O)C(C)C)[C@@H]3C(=C)C(=O)O[C@@H]3[C@H]1O)O2	2356743805	DSGGWPABFOQRKN-DOQDNZIXSA-N	362.378	1.215	30	1	FDEF	
C=CCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cccs3)[C@@H]2SC1	2356791369	GPJCMLCBYNJXOQ-HZMBPMFUSA-N	350.421	1.676	30	1	FDEF	
C[C@@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	26478273	YSFYVNRABGRTNY-XBFCOCLRSA-N	350.440	1.108	30	1	FDEF	
C[C@]1(CO)[C@@H](O)C(=O)C=C2[C@H]1CC[C@@H]1C[C@](C)([C@H](O)CO)CC[C@@]21C	238772867	UZAGBVGAZDIXDM-OEBCUHLTSA-N	352.471	1.431	30	1	FDEF	
CC1=C[C@]2(O)OC[C@@H]3O[C@@]32CC[C@](C)(O)C=CC[C@@](C)(O)[C@H](O)CC1	2356419507	VMELCOAFYKVXEQ-LHIBYTEYSA-N	354.443	1.172	30	1	FDEF	
N#Cc1ccc(N2C[C@H]3[C@H](NCC(=O)N4C[C@@H](F)C[C@H]4C#N)[C@H]3C2)cc1F	101180420	HOVWFESTSSWCQZ-VHWJNRFISA-N	371.391	1.184	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OCC(C)C)C[C@](C)(O)[C@@H]1CC(=O)[C@](C)(O)[C@@H]21	2356545060	CKBHRSCVTFEJNI-ACLKOQORSA-N	352.427	1.236	30	1	FDEF	
C=CCSc1nnc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)o1	28647618	JCVOVYJLKJWKDV-UHFFFAOYSA-N	350.791	1.792	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)OC(=CC2=O)/C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]21	33955638	HTMCLLSRQWRPTN-IDRGXCFGSA-N	360.362	1.136	30	1	FDEF	biogenic,in-vitro
CC1=C[C@H]2O[C@@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1	40511519	ALCDANJSCTYEQL-XIAHFCFYSA-N	366.454	1.534	30	1	FDEF	
O=C(NO)[C@@H]1CN(c2ccc(C#CC#CC3CC3)c([N+](=O)[O-])c2)C(=O)O1	653825392	KEPWJXINCBIWDT-HNNXBMFYSA-N	355.306	1.190	30	1	FDEF	
CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@H](C=O)NN1	587790679	HHBKUXPCXRSXHT-UFTIBIJLSA-N	354.223	1.897	30	1	FDEF	
Cc1c(C(=O)N2CCC(C#N)CC2)cnn1-c1nc(O)c2c(n1)CCC2	1857594617	AILPFKRKNZNLQA-UHFFFAOYSA-N	352.398	1.541	30	1	FDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)COC)[C@@H]1c1cccs1	2356457445	PTBWYUNSTGMGSY-ZOBUZTSGSA-N	367.471	1.273	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@@]1(C)[C@@H]2C(=C)CC[C@H]1O	2356529666	OUOLTOTTXYKBAH-BDCPWUBGSA-N	362.422	1.672	30	1	FDEF	
O=C1C(=O)[C@H](NC[C@H]2CCCN3CCCC[C@H]23)C1=NCc1ccccn1	2356819163	DZOOFCWANHRXMM-DJIMGWMZSA-N	354.454	1.397	30	1	FDEF	
C[C@@H](O)[C@H](N[C@@H]1CCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO	1772583826	NCUORJJREIZBKI-XMCHAPAWSA-N	350.418	1.918	30	1	FDEF	
C=C1C[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@H]2O6)OC1=O	5966776	MVSABGMEQVNJCP-ANXJSTTESA-N	369.417	1.418	30	1	FDEF	
COc1ccccc1C/N=C(\O)Cn1c(=O)c2ccccc2n(C)c1=O	2922893	AZOJIMUJKNNHIU-UHFFFAOYSA-N	353.378	1.866	30	1	FDEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	100191877	KWOJOQRTFRJBKX-PGBLAOAPSA-N	362.422	1.195	30	1	FDEF	in-vitro
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(CO)C[C@H](O)C[C@@](C)(C=O)[C@H]1[C@@H]3C(=O)O	59064714	IZNICLBEOIJPEL-ZECPKWPWSA-N	364.438	1.133	30	1	FDEF	in-vitro
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=CCC[C@]3(C)O[C@@H]3[C@@H](O)[C@@H]12	2356564283	XUHYKMMJONZMMS-TVEAVKIZSA-N	350.411	1.912	30	1	FDEF	
C=C1CCC2=C(CO)C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]1OC(C)=O	2356754533	LCRDWOLDJDBCIK-RCCFBDPRSA-N	364.394	1.751	30	1	FDEF	
COc1cc(O)c2c(c1)[C@H]1O[C@@H]1CC[C@H](O)[C@@H](O)/C=C/C[C@H](C)OC2=O	135906854	IDIVCUJKNPAADU-UDMGXPKMSA-N	364.394	1.848	30	1	FDEF	
COC1=C(OC)[C@H]2[C@H]3Cc4ccc(OC)c(O)c4[C@@]2(CCN3C)CC1=O	34136445	WGAYWVXZSTXSBK-CBLJQSSYSA-N	359.422	1.992	30	1	FDEF	biogenic
CN(C)c1ccc(/C=N\N(CCO)C2=NS(=O)(=O)c3ccccc32)cc1	13139951	DSPHSNAKFZMIGD-UYRXBGFRSA-N	372.450	1.530	30	1	FDEF	
C[C@@H](O)[C@H](/N=C1/c2c(O)cccc2Cc2cc(CO)cc(O)c21)C(=O)O	103131476	RFIOBJXYNLQKOQ-OIBQRQPUSA-N	357.362	1.166	30	1	FDEF	
CC(=O)Oc1ccc(Cn2c(C)c(C(=O)NCCC#N)sc2=O)cc1	61925756	IEGIWFXKJONSRQ-UHFFFAOYSA-N	359.407	1.835	30	3	FDEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=CC)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)C	2356682210	OVTYCSVZYPFMKD-GXAQHZSOSA-N	362.422	1.695	30	1	FDEF	
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@H]1CN(C)C	95726592	HFIRZKUFFXEASU-KHYOSLBOSA-N	371.481	1.625	30	1	FDEF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(C#N)cc(Cl)c2[nH]1	586937380	CYCVLLNXDQKCII-MRVPVSSYSA-N	364.818	1.861	30	1	FDEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1cccs1	2356298348	WUXKBVGGLBCAAA-ARFHVFGLSA-N	367.540	1.302	30	1	FDEF	
CC(=O)Nc1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N)cc1)[n+]2C	26833824	FVTPSBYRGOPUGB-ZVBGSRNCSA-O	350.406	1.206	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@@H](OC(=O)C(=CC)CO)[C@@H]12	2356680246	AMFTWHJHJNACRE-MXHNKVEKSA-N	374.389	1.527	30	1	FDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(C#N)cc3nc2-1	5499980	XYOCHLKPUVCQTR-NRFANRHFSA-N	373.368	1.951	30	1	FDEF	
CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Oc1cncc(Cl)c1	13763182	UONGSWXVLUXGGW-UHFFFAOYSA-N	368.802	1.344	30	1	FDEF	
CCN(CC)CC/N=C(\C)c1c(O)n(-c2ccccc2OC)c(=O)[nH]c1=O	169693215	WJYUYFVGFXXCSU-DEDYPNTBSA-N	374.441	1.391	30	1	FDEF	
CC(=O)OCc1c2c(n3c1[C@@H](OC(C)=O)CC3)C(=O)C(C)=C(N1CC1)C2=O	1534701	DSZJTQIXVYLQTM-ZDUSSCGKSA-N	372.377	1.528	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(O)=CCO)CC(=C)[C@]1(O)CC=C(C)[C@H]21	2356464667	ACMDYZHCPNWXBE-PPLBCVRQSA-N	362.378	1.087	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@](O)(C[C@@H]2O)C(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356635943	PKPVGZROZJWCTE-MZHISCHQSA-N	364.394	1.151	30	1	FDEF	
CC1=C(O)C(=O)c2c(O)c(O)c(O)c3c2C1=C1O[C@@H](C)C(C)(C)[C@@]1(O)C3=O	2356845819	OHYBFPRPSLPQEO-INMOSUBGSA-N	374.345	1.915	30	1	FDEF	
CC(C)N1CCN(CCN2CCN(c3ccc(F)c(C#N)c3)C2=O)CC1	43016588	SDVCLZNNONYWDK-UHFFFAOYSA-N	359.449	1.965	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@H]12)O3	15159067	BMVJFNLJSZHNNS-ZVRVHIDOSA-N	374.389	1.527	30	1	FDEF	
CC(C)=C[C@@H]1O[C@]23C(=O)C=CC(=O)[C@]24O[C@@H]4[C@@H]2[C@H](CC[C@]2(C)O)[C@@]3(C)C1=O	2356382558	FSOHFGAQOZQURA-RHLFNDOMSA-N	372.417	1.302	30	1	FDEF	
CC(C)=C[C@@H]1O[C@]23C(=O)[C@@H]4O[C@@H]4C(=O)C2=C[C@@H]2[C@H](CC[C@]2(C)O)[C@@]3(C)C1=O	2356424778	VHUQMNTVPSYOHV-LSWIIFGASA-N	372.417	1.302	30	1	FDEF	
C=C(C)C(=O)O[C@H]1[C@H](O)[C@]2(C)OC(=CC2=O)C(C)=C[C@H]2OC(=O)C(=C)[C@H]21	2356581763	JZTMCIZAHSKJKM-KZYVRXGSSA-N	360.362	1.135	30	1	FDEF	
C[S@@+](CCCc1ccccc1)CC(P(=O)(O)O)P(=O)(O)O	28862420	HEGRVMGKUKDYFL-OAQYLSRUSA-O	355.309	1.549	30	1	FDEF	
CS/C(=N/S(C)(=O)=O)N[C@@H](CC1CCCCC1)C(=O)NCC#N	82065733	AGFJRHZAYTUOOF-LBPRGKRZSA-N	360.505	1.233	30	1	FDEF	
C[C@@H](C(=O)NO)N1CCN(c2ccc(OCc3ccccn3)cc2)C1=O	40875548	BEIJMRWQUDJPKK-ZDUSSCGKSA-N	356.382	1.797	30	1	FDEF	
CC(=O)OCc1cn([C@@H]2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1	299833100	NYIARRGZCBDJQW-GOSISDBHSA-N	367.361	1.868	30	1	FDEF	
CNS(=O)(=O)N1CCC(c2nc3cc(Cl)nc(C#N)c3[nH]2)CC1	586954496	IWBHTCKFTNGSEQ-UHFFFAOYSA-N	354.823	1.127	30	1	FDEF	
O=C1NC(=O)/C(=C/c2ccc(S(=O)(=O)N/N=C/c3ccccc3)cc2)N1	5822986	UEVVJSUCCBFDOD-ODXRKRKHSA-N	370.390	1.179	30	1	FDEF	
C#CCNC(=O)C1=C[C@@H](c2ccc3c(c2)OCO3)C[C@@H](OCCCCO)O1	12482344	UJEGBUPYUGKLBN-BEFAXECRSA-N	373.405	1.668	30	3	FDEF	
COc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1	169312175	WVYNDXWJAOOXTA-NSHDSACASA-N	374.347	1.733	30	1	FDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](OC(=O)C(C)C)C[C@]2(O)CO	200947018	DRKXWPAQDMUJGO-ZZXBLFKASA-N	350.411	1.362	30	1	FDEF	
Cc1c(C(=O)N2CCC[C@](C)(C#N)C2)cnn1-c1nc(=O)c2cccn2[nH]1	1857598016	KQKFILYNBFGPNI-GOSISDBHSA-N	365.397	1.283	30	1	FDEF	
Cc1ccc(Cn2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1	1857636923	IVMBEMIDYCDDCM-INIZCTEOSA-N	374.445	1.354	30	1	FDEF	
Cc1nn(CC(=O)NC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c(=O)c(C#N)c1C	24764346	WYZPPLYEOFUCED-RWSFTLGLSA-N	359.430	1.382	30	1	FDEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO	2356557155	BSVNAPJPBOKGSU-JFBREDKQSA-N	362.466	1.638	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(CO)=CC[C@@]3(OC(=O)C(C)=CC)[C@@]3(C)O[C@H]3C(=O)[C@H]12	2356586631	IPFKLTPOAQBHJC-MKAHCGLJSA-N	374.389	1.011	30	1	FDEF	
N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)ncc(Cl)c1=O	66112264	KYXRCEMKWXIPFH-CQSZACIVSA-N	361.808	1.883	30	1	FDEF	
COc1ccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)cc1	72178270	FPQYARBHMSUIMN-YCRREMRBSA-N	374.418	1.918	30	1	FDEF	
CC[C@]1(O)[C@@]2(C(C)C)O[C@H]2[C@@H]2O[C@@]23[C@H]2CCC4=C(COC4=O)[C@@H]2C[C@@H]2O[C@@]231	71410526	TXAZPHOBDPOHJM-LUVBNWQPSA-N	374.433	1.493	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@@]3(O)O[C@@H](C)O[C@H]3[C@]2(C)[C@]12CO2	139877837	WRFNZQVIXFWODS-CUZKMJQKSA-N	366.410	1.282	30	1	FDEF	
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@H]2CCC(C)(C)[C@H]4[C@H](O)OC(=O)[C@@]243)[C@@H]1O	199895638	ICPLPROGYSGGPU-DYUASUEYSA-N	362.422	1.543	30	1	FDEF	
CC(C)Oc1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2	13470437	TZDZZJYFKROBLK-UHFFFAOYSA-N	374.422	1.890	30	1	FDEF	
CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2cnns2)s1)C(=O)NO	14946077	QAGVYRGCMBNEEA-SNVBAGLBSA-N	362.458	1.075	30	1	FDEF	
Cc1cccc(C2=CCN(C(=O)[C@H]3NCC4(CC4)C[C@@H]3C(=O)NO)CC2)c1	29037874	MHXODSYUSQLZGR-ROUUACIJSA-N	369.465	1.874	30	1	FDEF	
C=C1[C@H]2C[C@@H]3O[C@H](O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]1O)[C@H]3[C@@]54C=O	2356508403	WHGXMMREJIBZPN-PAUOJYGESA-N	362.422	1.194	30	1	FDEF	
NNC(=S)N/N=C(\C[C@@H]1OC(=O)c2ccccc21)c1ccccc1O	73387289	KUFFFEFHLALAHL-NPRIEWAGSA-N	356.407	1.736	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(=O)CC(C)C)[C@@]1(C)[C@@H](O)C[C@H]3O[C@@]3(C)[C@H]21	238773275	CBQFGDQOTBNMNS-LSOIEAKTSA-N	364.438	1.990	30	1	FDEF	
COC1=CC(=CNn2c(-c3cc(C)[nH]n3)n[nH]c2=S)C=C(OC)C1=O	13119632	JPRHRYPYOIMADR-UHFFFAOYSA-N	360.399	1.710	30	3	FDEF	
COCCOc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1	169706371	GRXFYAOLPJROFV-OAHLLOKOSA-N	353.422	1.969	30	1	FDEF	
CN(C)C(=N)N/N=C/c1ccc(-c2c([N+](=O)[O-])n3ccccc3[n+]2C)cc1	26833440	YEECCEGFYZSCEQ-UDWIEESQSA-N	366.405	1.759	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1[C@H](O)C(=C)C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@H]31)O2	2356432541	DTBCAXUURQBSJO-FTLZPGDLSA-N	360.362	1.135	30	1	FDEF	
COC(OC)[C@]1(C)O[C@]12C[C@]1(C)C(=CC2=O)[C@@H]2O[C@@H]2[C@@H](OC(C)=O)[C@H]1C	2356786594	AYIBGCBSOAOJOZ-DQMQOGQASA-N	366.410	1.387	30	1	FDEF	
N#CCNC(=O)[C@H](CC1CCCCC1)C(=O)Nc1ccc(C(N)=O)cc1	38444328	YCMVZAYWPHGCIJ-INIZCTEOSA-N	356.426	1.950	30	1	FDEF	
C=C1[C@@H]2[C@H](O)[C@@H](OC=O)C3=C(C(=O)[C@H](O)[C@@]4(C[C@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	238761527	CLRLJFDKOFWCHB-PVLKTHLBSA-N	374.433	1.347	30	1	FDEF	
O=C(/C=C/c1cn([C@@H]2C[C@H](CO)N(CCCc3ccccc3)C2)nn1)NO	653918593	GRQQRUSTYHTSNU-RKQNLGICSA-N	371.441	1.037	30	1	FDEF	
N/C(=N/N=C/c1c[nH]c2ccc(O)cc12)NCCNC(=O)c1ccccc1	13741841	CFOMKCJSDITCKK-WYMPLXKRSA-N	364.409	1.542	30	1	FDEF	
NC(=O)c1cc(Cl)c2c(Cl)c(C#CCO)n([C@H]3CCCNC3)c2n1	1857565386	PKGOHWVMPQTAGB-VIFPVBQESA-N	367.236	1.710	30	1	FDEF	
CC1=C(N2C[C@@H]2C)C(=O)c2c(COC(=N)O)c3n(c2C1=O)C[C@@H]1[C@H]3[N@]1C	1857578882	RRWDDSRORXYTAY-JKNCAKDNSA-N	356.382	1.223	30	1	FDEF	
C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	29478858	AKSMLLXRBFIIDE-CFVMTHIKSA-N	364.467	1.355	30	1	FDEF	
CCOc1nc(C(=O)NCCNc2ccc([N+](=O)[O-])cn2)cc(N)c1C#N	28888124	WENNVCOCNFBFSL-UHFFFAOYSA-N	371.357	1.079	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@@H]1[C@@H](O)C=C(C)[C@@]21O	2356487601	GBOICSBDXZIUKE-RBGCFLLDSA-N	360.406	1.590	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356508089	BXFQVBKJGJTIAT-ZBRFXRBCSA-N	362.422	1.980	30	1	FDEF	
CC1(C)CC[C@H](O)[C@]2(C)C3=C(C(=O)[C@](C)([C@H](O)CO)CC3)[C@H](O)C[C@H]12	2356540438	XSYFWZJKXGYNTC-POLNXRMTSA-N	352.471	1.573	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12CCC[C@](C(=O)O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	33830071	HILUWRPVFKJTAD-PATGJWCNSA-N	362.378	1.345	30	1	FDEF	in-man
C[C@H]1CC/C(=N\Nc2ccc3c(c2)OCO3)c2ncc(C(=O)O)c(=O)n21	40465851	RYPXHPXCTLROJV-DAJSGLJSSA-N	356.338	1.841	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@]1(C)[C@@H]2C(=C)CC[C@H]1O	238763894	GNTXYCFFUGFYMK-BHXXWERSSA-N	362.422	1.670	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(C)\C=C/[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	238752884	CZSTYEIDMJXCBS-FYGKOHTGSA-N	360.406	1.998	30	1	FDEF	
C#CCn1c(=O)c2c(nc3cc(OC)ccn32)n(Cc2ccccc2)c1=O	1772618379	AANDQVMMLWTRLA-UHFFFAOYSA-N	360.373	1.501	30	1	FDEF	
CC(C)(C#N)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1	13492542	NFVXWBGWPWEOAA-HNNXBMFYSA-N	350.463	1.786	30	1	FDEF	
N#Cc1ccc(S(=O)(=O)NC[C@@H]2COCc3nc4cccnc4n32)cc1	2356300392	VLHYUNXIQFPUSV-CYBMUJFWSA-N	369.406	1.353	30	1	FDEF	
COc1cc(C=C2C(=O)[C@H]3C[C@@]45CCO[C@H]2[C@@]4(COC5=O)O3)ccc1O	2356585092	CQSNWXGNQFOKPO-YCEFEEMOSA-N	358.346	1.227	30	1	FDEF	
COc1ccc2c(=O)n(C[C@@H](O)CO)c(C#N)c(-c3ccccc3)c2c1	38149673	IHNXTAHQOZPVBI-CQSZACIVSA-N	350.374	1.902	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)CC/C=C(\CO)C[C@@H](OC(=O)C(C)C)[C@H]12	195470666	IAKJNLGPQQXWAV-XLZBJJNXSA-N	350.411	1.673	30	1	FDEF	
C[C@H](CS)C(=O)N[C@@H](CSCc1ccc([N+](=O)[O-])cc1)C(=O)O	40380379	LMWXKJGGEYQKHD-SKDRFNHKSA-N	358.441	1.963	30	1	FDEF	
COc1cc2c3c(c1)O[C@](C)(CC(=O)ON1C(=O)CCC1=O)[C@@H](C2)C3=O	587440365	YVGPXJATNSKAHN-BBATYDOGSA-N	359.334	1.199	30	1	FDEF	
CCOC(=O)c1nn(-c2ncc(Br)cn2)c(OCC)c1C#N	587877177	ZKSSDAKEDRWHPB-UHFFFAOYSA-N	366.175	1.872	30	1	FDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(-n4cnnn4)cc3[nH]2)C1=O	587039069	PAVXMSDPEWYVRQ-LBPRGKRZSA-N	355.383	1.331	30	1	FDEF	
CC(=O)O[C@H](C)CC[C@H](O)C=CC(=O)O[C@H](C)CCC(=O)C=CC(=O)O	2356384096	KYDNYEGAUYICTF-IOASZLSFSA-N	370.398	1.557	30	1	FDEF	
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@]2(C)O)[C@@H]2C[C@@H]2C1=O	27439080	AOIMJPBSLSNZMU-CVGJEZRXSA-N	355.394	1.960	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)[C@](C)(O)[C@H]1CC=C(C)[C@H]21	2356376815	ZSVRZIYWCGQHMU-GLOAJWQSSA-N	362.422	1.670	30	1	FDEF	
CC1=CC(=O)C2=C(COC(=O)CC(C)C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@H]12	2356683828	FGRWXWJJWSDNFR-PVEUVMSOSA-N	362.422	1.960	30	1	FDEF	
CCn1c(-c2nonc2N)nc2c(C#CC3CC3)ncc(OCCCN)c21	40957571	UBGKZPSSXPFLIM-UHFFFAOYSA-N	367.413	1.573	30	1	FDEF	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CC[C@@]2(O)C(=O)CO	263591215	NBOPGWCQYLBUPH-FHZOWUJFSA-N	362.466	1.926	30	3	FDEF	
CO/N=C(\N)Nc1ccc(NC(=O)c2ccc(N/C(N)=N/OC)cc2)cc1	169331685	TWPZHONWZITUTB-UHFFFAOYSA-N	371.401	1.515	30	1	FDEF	
CC=CC=CC(O)=C1C(=O)[C@@]2(C)C(=O)[C@](C)(O)[C@H]1[C@@H]1OC(=O)C(O)=C[C@@H]12	2356519200	RXZIDRPXKQRKIK-ZHLPFVOJSA-N	360.362	1.453	30	1	FDEF	
C[C@H]1CC/C(=N\Nc2ccc(C(=O)O)cc2)c2ncc(C(=O)O)c(=O)n21	40466272	PCHABWHZLMMXNN-PQHMUEMWSA-N	356.338	1.811	30	1	FDEF	
COc1cc(/C=N/N2C(=N)NN[C@]23C(=O)Nc2ccc(C)cc23)ccc1O	1911582160	IZGRCOJEQOQVKA-VTTDFXIBSA-N	366.381	1.193	30	1	FDEF	
C/C=C/c1ccccc1[C@@H]1[C@@H](CO)N(C(=O)CN2CCOCC2)[C@H]1C#N	95871994	IHVCVTUFPWZREJ-KPUJLHNCSA-N	355.438	1.231	30	1	FDEF	
Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)nc1N	587890089	OWGJCIXJCOBUHS-UHFFFAOYSA-N	350.209	1.658	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C=C(C)C)[C@]1(C)C(=O)C=C[C@H]1[C@H](C)[C@H]2O	4934126	QQEQKSVDPDNRRR-NUYZTHSYSA-N	360.406	1.734	30	1	FDEF	
COC1CN(c2nccc(C#Cc3ccc(C[C@@H](C)NC(C)=O)cc3)n2)C1	113409568	TXYSUNPTGBZVAD-OAHLLOKOSA-N	364.449	1.779	30	1	FDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@@H](C(=O)NO)C(C)C)C(C)(C)C	28768330	QUCIMBXHIZZKDW-HZSPNIEDSA-N	357.495	1.703	30	1	FDEF	
C=CC(C)(C)[C@]12C=C(O)C(=O)N3[C@H](C)C(=O)N[C@]31N(O)c1ccccc12	2356799521	UNSBPRMVTRXQEW-ZBJVWZGCSA-N	355.394	1.802	30	1	FDEF	
CC1=C(Cl)C(=O)[C@@]2(C)C1=CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@H]21	38894673	AADARBXIPKSRIY-BEWFXXFISA-N	350.798	1.772	30	1	FDEF	biogenic,in-vitro
C=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@]23[C@H](C(C)(C)O)CC[C@@]3(C)[C@@H](O)C1	13456280	SJRXNGBRDDCZFU-IMDGIPCPSA-N	352.471	1.932	30	1	FDEF	biogenic
COc1nccc2nc(CN(C)S(=O)(=O)c3ccc(C#N)cc3)[nH]c12	586929671	YGERKRPOJBRBNS-UHFFFAOYSA-N	357.395	1.659	30	1	FDEF	
N#Cc1ccc(Cc2c(NC(N)=S)nn3c(=O)[nH]c(=S)[nH]c23)cc1	169309422	XWOFQGDKFUKFFI-UHFFFAOYSA-N	357.424	1.198	30	1	FDEF	
C[C@@H](c1ccccc1)N1C(=O)[C@@H]2CC=C3C(=O)[C@H]4O[C@H]4[C@@H](O)[C@H]3[C@H]2C1=O	7998690	RBUMFMAPHNCFCX-WVBUHYEHSA-N	353.374	1.006	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(O3)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]12	2356603041	VNWWYHVDLJUYFM-IIRRGFMQSA-N	362.378	1.215	30	1	FDEF	
C=C1CC[C@H](O)[C@@]2(C)CC[C@@H](C[C@H](O)[C@@](C)(O)CC[C@@H]1O)C(=C)C(=O)O2	2356605965	XHRCEHDINKHMDZ-BUJXUYPKSA-N	368.470	1.609	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]3(OC(C)=O)C[C@H]12	2356654238	XUKALFGLKSNDRK-LSTDBFIFSA-N	352.383	1.129	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)[C@@]1(C)O[C@H]1C)C[C@](C)(O)[C@H]1CC=C(C)[C@@H]21	238741597	QZQPRYSKCKJNCO-DEQXBHKYSA-N	362.422	1.911	30	1	FDEF	
CC(C)S(=O)(=O)Nc1ccc(-c2nc3nc(C#N)c(C#N)[nH]c-3n2)cc1	586950595	JTLMNVIPGDJHGK-UHFFFAOYSA-N	367.394	1.865	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(CO)=C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356475753	OOXCJIWYDZWSOO-MXHNKVEKSA-N	374.389	1.527	30	1	FDEF	
O=C1c2c(O)ccc3c2[C@@]2(Oc4cccc5c4[C@]3(O2)[C@@H]2O[C@@H]2C5=O)[C@@H]2O[C@H]12	38931574	BDSQKHZPTKUTGL-YRYYUTHUSA-N	362.293	1.139	30	1	FDEF	
C=CCn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)C[C@H](Cc1ccccc1)N2	82205325	SOKLJSXLLJHVAD-HNNXBMFYSA-N	366.421	1.581	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]1(C)[C@H](O)CCC(C)(C)[C@H]1C[C@H]3O	238745839	CUJHFFISDMEILV-UXZLLYSWSA-N	350.455	1.038	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H](O)C(C)=CCCC(C)=CCC[C@](O)(CO)[C@@H](O)C[C@H]12	299806741	OZILXJUBBKPMRE-QTVCLEQKSA-N	366.454	1.386	30	1	FDEF	
C=C(COC)C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H](O)C(=C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12	13326296	LRQDJQJODRPQSX-UXJCHEOYSA-N	360.406	1.712	30	1	FDEF	
CCCC=CC=CC(O)=C1C(=O)[C@H](C[C@](O)(C(=O)O)C(C)C)N(C)C1=O	2356479815	FQSWTHMMNDRFAI-ORAYPTAESA-N	365.426	1.983	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(CO)=C1C[C@@H]3O[C@@]3(C)[C@@H]12	2356639242	IWNYNBDVMJGLFZ-SPABQMGBSA-N	360.406	1.832	30	1	FDEF	
COC[C@@H](NC(C)=O)C(=O)NCc1ccc(C#Cc2cccc(F)c2)cc1	49088366	WHQFNCGTJSJANX-HXUWFJFHSA-N	368.408	1.993	30	1	FDEF	
CC(C)C[C@H](NC(=O)c1ccnc(N2CCCCC2)c1)C(=O)NCC#N	82061237	UUOYPIAZKYPQAC-INIZCTEOSA-N	357.458	1.856	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)[C@H](O)[C@@H]1O[C@@]13C	238776182	MPFFCRCWUIPBMC-GVWKIEOCSA-N	360.406	1.831	30	1	FDEF	
C[C@H]1C/C=C/[C@@H](O)[C@@H](O)CCC(=NO)Cc2cc(O)cc(O)c2C(=O)O1	299844245	AQIHADOWQLMUNV-AYDDGQIGSA-N	365.382	1.478	30	1	FDEF	
O=C(NO)c1cnc(NC2(c3cc(F)cc(F)c3)CCOCC2)nc1	166649152	BMXPGPNJFJWVDW-UHFFFAOYSA-N	350.325	1.992	30	1	FDEF	
CC(=O)Oc1ccccc1C(=O)Nc1c(C#N)[n+]([O-])c2ccccc2[n+]1[O-]	101721606	JUBCWTLFBCNPIA-UHFFFAOYSA-N	364.317	1.156	30	1	FDEF	
C[C@@H]1/C(O)=C2/C(=O)N[C@H](Cc3ccc(cc3)OC[C@H]3O[C@@H]3CC[C@H]1O)C2=O	103186602	VTJGYKOVEXOBKN-MRFFSAJRSA-N	373.405	1.046	30	1	FDEF	
O=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@H]1O[C@@H]1C5=O	100797038	YMTRIUFFDHMDKK-WCIQWLHISA-N	362.293	1.916	30	1	FDEF	in-vivo
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(O)=CCO)C=C(C)[C@]1(O)CC=C(C)[C@@H]21	2356434273	KAAORAQGNIIKED-LAIHZFQQSA-N	362.378	1.087	30	1	FDEF	
NC(=O)c1[nH]c2ccc(C#CC3CC3)cc2c1S(=O)(=O)N1CCCC1	29038968	YFDNHVFCFONAFG-UHFFFAOYSA-N	357.435	1.813	30	1	FDEF	
C=C1CCC2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)[C@@H](OC(C)=O)CC1=O	2356610614	QSFGHNPWWLRLLB-ZWKOTPCHSA-N	362.378	1.959	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](C)(O)[C@@H]1C[C@@H]3O[C@]3(C)[C@@H]21	2356691071	WRQBJIKCDFWQPS-KWPUJSDSSA-N	362.422	1.911	30	1	FDEF	
CC(C)C[C@H](NC(=O)c1cccc(-c2cncnc2)c1)C(=O)NCC#N	82065546	DPKGXBVXAZAQBZ-KRWDZBQOSA-N	351.410	1.928	30	1	FDEF	
C#C/C=C\C[C@H]1O[C@@H]([C@H](CC)OC(C)=O)C[C@H](O)[C@H](O)C[C@H]1OC(C)=O	238750384	FOQFSEZGXPNQCD-QNEADTADSA-N	368.426	1.109	30	1	FDEF	
CCC(=O)C1=C[C@H]2OC[C@H]1[C@@H](NC=O)C[C@@]21C(=O)N(OC)c2ccccc21	2356418542	MJTPTOLZWHVKCM-RCPOKICQSA-N	370.405	1.271	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C(=O)CCC(C)=C[C@H]2OC(=O)C(CO)=C21	2356443200	DHUGANLKHQBWBY-PJIJBLCYSA-N	364.394	1.139	30	1	FDEF	
CC(=CCO)C(=O)O[C@@H]1C(=O)C(CO)=C[C@H](OC(=O)C(C)C)[C@H]1C(C)C	2356585694	ZMPZMFMVZHHOFG-UXLLHSPISA-N	368.426	1.178	30	1	FDEF	
CC=CC1=CC(=O)[C@]2(C(=O)c3c(OC)cc(OC)cc3C(=O)OC)O[C@H]2O1	2356718988	MBAPGCKKDRYSNP-RTBURBONSA-N	374.345	1.828	30	1	FDEF	
CC(C)(CC(=O)NCCc1ccccc1)NCC(=O)N1CCC[C@H]1C#N	36310881	OPBBRCPIAQEJGQ-KRWDZBQOSA-N	356.470	1.618	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)C3=CC(=O)[C@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3	238761282	BMVJFNLJSZHNNS-SNYIQWPXSA-N	374.389	1.527	30	1	FDEF	
C/C(=N\NC(=N)N)c1ccc(-c2ccc(/C(C)=N/NC(=N)N)s2)cc1	1857611739	YBJOQZLFDGNWER-VGENTYGXSA-N	356.459	1.829	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H]4O[C@H]([C@@H](OC(=O)C(C)=CC)[C@H]12)[C@@]1(CO1)[C@H]34	2356406392	VACITEYYFZYHNT-RRIILDKSSA-N	358.390	1.705	30	1	FDEF	
CC1=C(O)C(=O)c2c(O)c(O)c(O)c3c2C1=C1O[C@H](C)C(C)(C)[C@]1(O)C3=O	2356845821	OHYBFPRPSLPQEO-YIVBRQOJSA-N	374.345	1.915	30	1	FDEF	
C[C@@]1(CNC(=O)c2ccc(C#CC#Cc3ccccc3)cc2)NC(=O)NC1=O	71788658	PFXTVEYUBCRCKY-QFIPXVFZSA-N	371.396	1.418	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(CO)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O	95910150	QYSUBGQTBLGCNM-WERSHGRBSA-N	350.455	1.039	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)C(=C)[C@@H]1C[C@H](OC(C)=O)[C@@H](COC(C)=O)[C@@H]12	95910474	QDVDHKHXYCBGHJ-BLAYQBSLSA-N	364.394	1.152	30	1	FDEF	biogenic,in-vitro
CNS(=O)(=O)N1CCC(c2nc3cc(C#N)cc(Cl)c3[nH]2)CC1	586955015	RNAWMEGATSCPAJ-UHFFFAOYSA-N	353.835	1.732	30	1	FDEF	
C=C1C(=O)O[C@@H]2C(=O)[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]12	5566282	YPIMMVOHCVOXKT-CXMZHGGDSA-N	358.390	1.942	30	1	FDEF	biogenic,in-vitro
C[C@@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)c1ccc(O)cc1	28346441	QOWHZXHELQMBCT-LJQANCHMSA-N	361.361	1.931	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@H](CO)[C@H]1CC=C(C)[C@@H]21	2356462263	LTQGWJPBAKGMGL-WJQMWINMSA-N	362.422	1.529	30	1	FDEF	
C[C@@H]1CC=C[C@H](O)[C@H](O)CC[C@@H]2O[C@@H]2c2cc(O)cc(O)c2C(=O)O1	2356493977	NIYNEOZUYHJSJS-HQKOJATRSA-N	350.367	1.545	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C[C@@](O)(C2=O)[C@@H](C)C(=O)[C@@H]1O	2356791097	GKEGOVYUUJYBLP-LNDADTICSA-N	360.406	1.411	30	1	FDEF	
C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	40164527	YWTDWORQGPLRLL-SNPNDNDXSA-N	364.482	1.717	30	1	FDEF	endogenous,in-man
CC(=O)O[C@@H]1C[C@H]2C[C@H](OS(=O)(=O)c3cccc(C)c3)C[C@H]1N2C	253638697	OGXAKIFZEFQCDI-YALNPMBYSA-N	353.440	1.867	30	1	FDEF	
CC1=C2C(=O)[C@H](C(C)C)C[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@](C)(O)[C@]2(O)CC1	96085837	IKMKRVIHSCZYGK-SKUUSRGCSA-N	366.454	1.913	30	1	FDEF	biogenic
CC#CCOc1ccc(S(=O)(=O)[C@@H](C(=O)NO)C2CCOCC2)cc1	13586008	IWSABXACJQMTBL-MRXNPFEDSA-N	367.423	1.163	30	1	FDEF	
COCc1n[nH]c2c1[C@H](c1cc(OC)c(O)c(OC)c1)[C@@H](C#N)C(=N)O2	169686908	WIPWDOZYCMCCNW-NOZJJQNGSA-N	358.354	1.920	30	1	FDEF	
C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)NCc1ccccc1	29211022	KXHGVZXYKUXJAY-ZDUSSCGKSA-N	364.354	1.237	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@@]1(C)[C@H]2C(=C)[C@@H](O)C[C@H]1O	2356500222	PPSCQOPUAPVDMR-GZGZKKNKSA-N	362.422	1.670	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C=C[C@](C)(O)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356596739	QUQPZVOBOIBITF-XDCWJTEKSA-N	362.422	1.980	30	1	FDEF	
C=C1C[C@H](OC(=O)CC(C)(C)O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](O)C[C@H]12	2356642393	FSKLYZXJGAAEQB-AZRLUXNOSA-N	362.422	1.670	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)C(C)C)C[C@@]1(C)OC(=CC1=O)C(=C)[C@H]2O	2356743806	DSGGWPABFOQRKN-GNPUXRKISA-N	362.378	1.215	30	1	FDEF	
C/N=C(\N)N/N=C/c1c2ccccc2c(/C=N/N/C(N)=N/C)c2ccccc12	43919967	FEYWTFUTTKGNEU-KOZSXFMUSA-N	374.452	1.729	30	1	FDEF	
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)C)Oc2ncc(C#CC3CC3)cc2C1=O	95726590	HFIRZKUFFXEASU-ZRGWGRIASA-N	371.481	1.625	30	1	FDEF	
CCCCCCCCCCCC[S@](=O)C[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O	253633600	HUSYWPAFNMYXEI-WGWSYNKOSA-N	363.564	1.711	30	1	FDEF	
C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C	1857791694	GXEXIUKEWXZCEF-UMVBOHGHSA-N	365.441	1.442	30	1	FDEF	
CC(C)(O)[C@@]1(O)CCC2=C(C(=O)C[C@@H]3[C@@](C)(C(=O)O)CCC[C@]23C)[C@@H]1O	2356403761	UBGDAOTWVMIAKV-DXDKRLHISA-N	366.454	1.810	30	1	FDEF	
CC1=NC=C(CO)/C(=C/NNC(=S)Nc2cccc(Cl)c2)C1=O	103915455	WPZHZVUOCUMHAL-QPEQYQDCSA-N	350.831	1.935	30	3	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356460264	OPKKJQLJLHVCKR-RMWBKXBUSA-N	352.427	1.894	30	1	FDEF	
O=C[C@H]1CSCN1C(=O)[C@@H]1CSCN1C(=O)OCc1ccccc1	28256288	PXOOURXXVOQWQK-KBPBESRZSA-N	366.464	1.799	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]12	2356550219	COPDJLTXRIVGKI-LIEJCIORSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C1=C[C@@H](O)OC1)CC(C)=C1CC=C(C)[C@H]12	2356578548	VZISNPAYLUAVSJ-IECFSIQFSA-N	358.390	1.957	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](O)[C@]3(C)[C@H](OC(=O)C(C)=CC)[C@H]12	2356619789	TVTQPSMVJQOVBL-ZGGGPTEASA-N	364.438	1.750	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@](O)(COC(C)=O)CC[C@@H](OC(C)=O)[C@@]3(C)CC[C@H]12	2356684647	VUVRYVOGGAELIO-FLDBGCDGSA-N	366.410	1.520	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12)C[C@H]1O[C@@]31C	238773682	ISXKHMGADCEXKD-OLVPZJPHSA-N	360.406	1.831	30	1	FDEF	biogenic
CCC/C=C\C=C\C(O)=C1\C(=O)[C@H](C[C@@](O)(C(=O)O)C(C)C)N(C)C1=O	238783752	FQSWTHMMNDRFAI-KODUGFKBSA-N	365.426	1.983	30	1	FDEF	
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCC#N	621428634	OLGGVQHGFOPJCH-ZFWWWQNUSA-N	360.414	1.082	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]13COC(=O)[C@@H]1C[C@@H]1O[C@@H]1[C@]23O	2356409582	MKBTUVRUXJITOP-QISCGAQASA-N	374.389	1.746	30	1	FDEF	
C=C1[C@@H]2C[C@@]3([C@@H]4C[C@H]5[C@@]6(C)CC[C@H](O)[C@]5([C@H]3C[C@@H]2O)[C@@H]4N(CC)C6)[C@@H]1O	100132302	AZAZKLKDEOMJBJ-DPXGWACKSA-N	359.510	1.792	30	1	FDEF	in-vitro
C[C@@H]1CN(c2cnc(C#N)c(-c3cnn(C)c3)n2)CCN1C(=O)C1CC1	1911574185	PKHDHJSKOLMIMB-GFCCVEGCSA-N	351.414	1.196	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)C[C@@H](O)[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	85959430	UJJPGAYXMNTUGQ-FRTCGHRHSA-N	366.410	1.073	30	1	FDEF	
CC(=O)NC[C@H]1[C@@H](c2ccc(C#CC(C)C)cc2)[C@@H](CO)N1C(=O)C1CC1	95871879	MSVRPCIJUJYXAU-PWRODBHTSA-N	368.477	1.896	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@H]3[C@H](OC(=O)/C(C)=C\C)[C@@H]1O)O2	238748359	XFJPQXBCMLVNGW-LFPYARDOSA-N	374.389	1.525	30	1	FDEF	
C[C@@H]1CCCN(Cc2ccc(CNCCN3CCN=C3C(C#N)C#N)o2)C1	169714639	PIQFZTKNMVRFJX-MRXNPFEDSA-N	368.485	1.979	30	1	FDEF	
CC(C)[C@@H](NS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)C(=O)NO	10450323	VSJBIWYXNLUPIE-SECBINFHSA-N	362.276	1.190	30	1	FDEF	
CC(=CC[C@]1(O)C(=O)C=C(C)[C@H](O)[C@H]1O)CCC=C(C)CCC(=O)O	2356786811	BCAMABPCKSAOGL-OTWHNJEPSA-N	352.427	1.896	30	1	FDEF	
Cc1nn(C)c(Cl)c1/C=C/C(=O)N[C@@H](CC(C)C)C(=O)NCC#N	82065632	AXGSURMHYPYWQX-GFUIURDCSA-N	351.838	1.566	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@]3(O)C[C@H](O)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	238773486	RHVYFOFKEZHFKR-HLXNRBNWSA-N	366.410	1.231	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@]3(CO3)[C@@H]3C[C@@H](OC(=O)[C@H](C)CC)C(=C)[C@]3(O)C[C@H]12	238736563	LEEQHPIPKYKRAR-CIZNSMDWSA-N	362.422	1.912	30	1	FDEF	
COC(=O)c1cc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c2cn1	587261825	JSNXFJZUYCLJHH-UHFFFAOYSA-N	368.305	1.801	30	1	FDEF	
C/N=C(\NC)N/N=C/c1ccc(OCc2cn3ccccc3[n+]2C)cc1	26832009	NXJMIUJIZHUCMZ-WSDLNYQXSA-N	351.434	1.472	30	1	FDEF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@H](C(=O)CO)CC[C@H]12	2356320658	YWTDWORQGPLRLL-GNDQCDTOSA-N	364.482	1.717	30	1	FDEF	
C=C1C[C@H](OC(=O)C(=CCO)CO)[C@@H]2[C@H](C=C(C)[C@@H]3C[C@H]13)OC(=O)[C@H]2C	2356636787	UTGJUGKMVUPHSS-LGAZQOAISA-N	362.422	1.529	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H]1[C@](C)([C@H]3CC[C@@]1(C)O3)[C@H]2O	2356687749	ZXMKKIYUEKMZHT-AXOFBSIQSA-N	362.422	1.911	30	1	FDEF	
C=C1C(=O)O[C@H](C2=C(C)[C@H](OC)CC2=O)[C@@H]1C[C@@H](OC(C)=O)C(C)=O	2356767269	YFCFJBAFCGDBSV-MMTVNHQJSA-N	350.367	1.299	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\CO)[C@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12	238761585	WYVBLVKLUBGQFO-QFIWSSKZSA-N	362.422	1.982	30	1	FDEF	
Nc1cnnc(O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880018	BMVWAABABULMBA-UHFFFAOYSA-N	351.193	1.782	30	1	FDEF	
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COC1=CC(=O)C1)C2=O	13744347	JDSFKENMGHSLLI-UHFFFAOYSA-N	351.380	1.794	30	1	FDEF	
CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@@H](C)[C@@]23C[C@](O)(C=O)C(C(=O)O)=C3C1	2356352103	MTGUWSDQQBSFTJ-JZDTXSGRSA-N	373.453	1.497	30	1	FDEF	
C=C1CC[C@@]2(C)[C@H](C)[C@H](O)C=C(C(=O)[C@@H]3O[C@]3(C)CC[C@@H]1O)[C@@]2(C)O	2356454567	PHIPURFHHJFSRS-MMFPZNPJSA-N	350.455	1.898	30	1	FDEF	
CCC=CC=C[C@]1(C)OC(=O)C(C(=O)C[C@H](C)OC[C@H](O)CO)=C1OC	2356698982	YNONGLMOVOSLCU-KSMMKXTCSA-N	368.426	1.442	30	1	FDEF	
CC(C)=CC(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@H]2C=CC(=O)[C@@]12C	257406519	DLISCHVYLYGCNV-NIFCOFQTSA-N	362.422	1.814	30	1	FDEF	
CCCCCCCCCCCC[S@@](=O)C[C@H]1N[C@@H](CO)[C@@H](O)[C@@H]1O	169325174	HUSYWPAFNMYXEI-QMGQFTADSA-N	363.564	1.711	30	1	FDEF	
CCOC(=O)NC(=O)C(/C=N/c1ccc(C)cc1)C(=O)NC(=O)OCC	169691452	PZPDXMBTOJGXJH-VCHYOVAHSA-N	363.370	1.859	30	1	FDEF	
Cc1ccc(OC2CN(c3cccc(COC(=O)N=C(N)N)c3F)C2)cn1	204308340	WFYUIFUJSODDML-UHFFFAOYSA-N	373.388	1.707	30	1	FDEF	
C[C@@H]1C(O)=C2C(=O)N[C@@H](Cc3ccc(cc3)OC[C@@H]3O[C@H]3CC[C@H]1O)C2=O	2356419522	VTJGYKOVEXOBKN-URXAQBOPSA-N	373.405	1.046	30	1	FDEF	
C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)[C@@]1(C)CO1	2356693218	CDLFKJLFYKQREE-JGPZINHSSA-N	364.394	1.082	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](C[C@]3(C)O[C@H]3[C@@]3(O)C=C(C)C(=O)[C@H]1O3)OC2=O	2356786699	SMFDDGNKJZPWQS-XYADILDWSA-N	360.406	1.975	30	1	FDEF	
CC(=O)O[C@@H]1C[C@H]2C[C@@H](OS(=O)(=O)c3cccc(C)c3)C[C@H]1N2C	253638694	OGXAKIFZEFQCDI-MUIFIZLQSA-N	353.440	1.867	30	1	FDEF	
COc1ccc(Cl)cc1C#Cc1nn(C)c2ncn(CC(=O)O)c(=O)c12	587913117	HTDRZORPKCAUJA-UHFFFAOYSA-N	372.768	1.276	30	1	FDEF	
CC(=O)O[C@@H]1[C@H](C)C[C@@H]2[C@@H]3C=C4C(=O)C[C@@H](C[C@H](O)C[C@H]3C=C[C@@H]21)OC4=O	2356579013	NQXQKOWVFXXLJS-XPONIMGOSA-N	374.433	1.958	30	1	FDEF	
C[C@]12CC(=O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@H]1CC[C@H]2C(=O)CO	2356664963	PEEWOAJJIICXSD-MOOGQRSRSA-N	360.450	1.846	30	1	FDEF	
CC1=C(O)C(=O)c2c(O)c(O)c(O)c3c2C1=C1O[C@H](C)C(C)(C)[C@@]1(O)C3=O	2356845822	OHYBFPRPSLPQEO-ZLWQNGGKSA-N	374.345	1.915	30	1	FDEF	
O=C1C(O)=CC2(Oc3cccc4cccc(c34)O2)[C@]23O[C@]12[C@@H](O)C=C[C@H]3O	13369155	MKAGPBQQZBUZKM-BWMZKYQQSA-N	366.325	1.131	30	1	FDEF	biogenic
Cn1nccc1CS(=O)(=O)Cc1nc2cc(Cl)nc(C#N)c2[nH]1	586921121	CSPUILPNMXPWGZ-UHFFFAOYSA-N	350.791	1.331	30	1	FDEF	
C=C1[C@H](O)[C@@H](OC(=O)CC(C)C)[C@@H](O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	2356561531	GVGNAPSJGYJJOJ-UWTVHBCKSA-N	364.438	1.750	30	1	FDEF	
C=C1C[C@@H]2OC(=O)C3=C[C@H](O)C[C@@H]([C@@]32CO)[C@]12C[C@@H](c1ccoc1)OC2=O	2356593851	ZAZROHOZFKJEQC-XYGKIOQFSA-N	372.373	1.425	30	1	FDEF	
CC(=O)O[C@H]1CC=C(C)C[C@@H](OC(C)=O)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]2O[C@@]12C	2356642691	QYBNEOWMJINDQW-ALOYPNPISA-N	366.410	1.925	30	1	FDEF	
CC1=CC(=O)C2=C(COC(=O)CC(C)C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12	2356683827	FGRWXWJJWSDNFR-IVXDAGMCSA-N	362.422	1.960	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@]2(O)C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356760307	WNDGLALNFIIQPH-ULMARCQMSA-N	362.422	1.911	30	1	FDEF	
COCCNC(=O)c1cnc(NCCOC)nc1-c1ccc(C#N)cc1	82158997	OEFNBCCNXSEWCX-UHFFFAOYSA-N	355.398	1.450	30	1	FDEF	
CCCCS(=O)(=O)N[C@@H](c1nc2nc(C#N)c(C#N)nc2[nH]1)C(C)C	586933840	YRFYNVOLKYAXIL-GFCCVEGCSA-N	361.431	1.513	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@]12CC=C[C@](C(=O)O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	104365953	OCSSJFLGODGXOU-KCDRZHQZSA-N	360.362	1.121	30	1	FDEF	in-man
CSCC/N=C(\N)Nc1nc(-c2cccc(CNC(C)=O)n2)cs1	29309621	PYMQAGVBKLHVNE-UHFFFAOYSA-N	364.500	1.931	30	1	FDEF	
CC1=C[C@@H]2[C@H](CC[C@]3(C)O[C@@H]3[C@@H]3[C@H](O)[C@@](C)(O)C[C@@]3(O)C1=O)C2(C)C	2356517642	PSYHYARVKXLDQQ-XFGSWRJTSA-N	350.455	1.588	30	1	FDEF	
CC[C@]12C[C@](O)(COC)C3=Nc4ccccc4[C@]34CCN(C(=O)[C@@H]3O[C@@H]31)[C@@H]42	2356563663	LRYKBTKXTCTREJ-OVRFWNNGSA-N	368.433	1.570	30	1	FDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O[C@@H]1O)[C@@H]2[C@H]3C(=O)O	2356748784	RKYUIUZNLZITJW-FHOCMIBUSA-N	362.422	1.702	30	1	FDEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H]1O[C@H](O)[C@@]23CCCC(C)(C)[C@@H]3[C@H]1O	2356835902	KVIJSXHLGVTYGT-STEXWYFWSA-N	362.422	1.807	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	40897177	LHIPFIWSRZRQBF-CQUQCLBPSA-N	350.455	1.039	30	1	FDEF	biogenic,in-vitro
C[C@@H]1C[C@@H]2[C@H]([C@@H](O)C[C@]3(C)[C@@H]2CC[C@]3(O)C(=O)CO)[C@]2(C)C=CC(=O)C=C12	254036032	VHRSUDSXCMQTMA-UOAZCJDTSA-N	374.477	1.804	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H]1O[C@@H]3C=C(C)[C@H]2[C@H]3[C@]12CO2	2356406393	VACITEYYFZYHNT-XFYHBVOSSA-N	358.390	1.705	30	1	FDEF	
CC(=O)OCC1=C2[C@H](OC1=O)[C@H]1O[C@@]1(C)CCC=C=C(C)[C@H]2OC(C)=O	2356484211	MHLJPRBQAUGTFD-UVLHEPHNSA-N	362.378	1.756	30	1	FDEF	
CO[C@@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C(N4)C(=O)c3[nH]cc4c3[C@H]1N2CC4	2356873933	YKFYGYTXAKYRRQ-REDNLGKESA-N	367.430	1.281	30	1	FDEF	
C=C(C)[C@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)[C@]2(O)OC(=C(C)C2=O)[C@@H]1O	35942331	AIDLGOARWPUFNT-MQVHAOHTSA-N	360.406	1.939	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12COC(=O)[C@](C)(C[C@H](O)C1)[C@H]2[C@@H]3C(=O)O	85800145	MEKWLWHELUEYHS-UVFNWPQNSA-N	362.422	1.499	30	1	FDEF	in-man
COc1ccc(C(=O)Nc2cccc(-n3cc(C(=O)NO)nn3)c2)cc1	95809296	QNWLGOJHXPJIRN-UHFFFAOYSA-N	353.338	1.647	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@@H]3O	238782304	GDUDOACZUAVXMK-FETCPAMHSA-N	350.455	1.953	30	1	FDEF	
C=CCn1c(=O)/c(=C\c2ccc(C)cc2)[nH]c(=O)/c1=C\c1ccccc1OC	169348733	QKLFXBNNUKBVJV-PXXPDPNMSA-N	374.440	1.697	30	1	FDEF	
CN1CC[C@](O)(C#Cc2ccc(F)c(-c3c[nH]c4c[nH]c(=N)nc34)c2)C1=O	1857549408	ATFWGQFFMCUIIP-LJQANCHMSA-N	365.368	1.121	30	1	FDEF	
O/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	101475231	VSMZDSHOLWUWRG-BLVRIUFYSA-N	356.422	1.787	30	1	FDEF	
C=C1C[C@@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)CCC1=O	2356564564	TXDXTWAWXLMXOQ-IAGOWNOFSA-N	362.378	1.959	30	1	FDEF	
C=C1CC[C@H](OC(=O)CC(C)C)[C@]2(C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@]12O	2356603104	YCYCGQNRCSCZAZ-ZJLGQTSESA-N	366.454	1.974	30	1	FDEF	
COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@@H]4[C@@H]5C[C@@H]5[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@]32C	2356627211	AGRYLGXRGJGMJJ-QQWWHFQGSA-N	374.433	1.650	30	1	FDEF	
O=C(NO)c1cnc(N2C[C@@H]3CN(Cc4ccc(Cl)cc4)C[C@@H]3C2)nc1	35078023	BGPNDFOLJOUNJE-GASCZTMLSA-N	373.844	1.817	30	1	FDEF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(Br)[C@@H]1C5	40791248	ASBUHTWFSUGVJA-KKBVYLPWSA-N	362.223	1.924	30	1	FDEF	
N#CCNC(=O)[C@H](CSCc1ccccn1)NC(=O)c1ccccc1	82064807	STHPCCXLCZVQAP-INIZCTEOSA-N	354.435	1.753	30	1	FDEF	
C[C@H]1CC/C(=N\Nc2ccccc2CCO)c2ncc(C(=O)O)c(=O)n21	40802320	LYWZYXTYZMQMHV-WZWGVQAKSA-N	356.382	1.647	30	1	FDEF	
COC(=O)c1ccc2c(c1)[C@H](/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2	169685136	ATRHQBQEZHPYKB-FRSZACSASA-N	373.390	1.559	30	1	FDEF	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@]1(O)CC[C@@]2(O)C(=O)CO	1857621886	NBOPGWCQYLBUPH-UDPGMGRYSA-N	362.466	1.926	30	1	FDEF	
COC(=O)[C@@]1(O)C(=O)[C@@]2(CC=C(C)C)C[C@H](O)C(C)(C)OC2=C1C(C)=O	1857749251	ZQRQLDLOXZSDNY-NXXSPTCGSA-N	366.410	1.219	30	1	FDEF	
CCN1C(SCC(=O)NCc2ccco2)=NN/C1=C1/C=CC=CC1=O	100361210	NUILABDBWUTHNZ-DTQAZKPQSA-N	358.423	1.732	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(CO)=C[C@H](OC(=O)C(C)=CCO)[C@@H]12	2356705324	FQEUAQSLRTUYJQ-SQNIBIBYSA-N	362.422	1.984	30	1	FDEF	
CC(C)CC(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40568436	VCDIGGWUEIDXGE-LSDHHAIUSA-N	366.483	1.649	30	1	FDEF	
C=C1[C@H]2[C@H]3OC(=O)[C@@H](CNC[C@@H]4CCC(=O)O4)[C@H]3CCC(=C)[C@@H]2C[C@H]1O	2356428746	VJLHQOFHYPUZLL-VQXLRBOJSA-N	361.438	1.343	30	1	FDEF	
CC(C)(C)OC(=O)N[C@@H](CC/N=C/C1=C(O)OC(C)(C)OC1=O)C(=O)O	6493827	TUTOOZOOJFWTIB-JVDJPWEPSA-N	372.374	1.504	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H]4O[C@H]([C@@H](OC(=O)C(C)=CC)[C@H]12)[C@]1(CO1)[C@H]34	2356406391	VACITEYYFZYHNT-KHMWYOENSA-N	358.390	1.705	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@@H](O)[C@H]3[C@@]3(CO3)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356475420	BAIHGBNYLVDYFA-SGPSVCNZSA-N	360.406	1.688	30	1	FDEF	
CC1=CCC[C@H]2[C@](CO)(CCC(=CCO)CO)[C@@H](C)C[C@]2(C=O)[C@H]1O	2356699616	YQPHYWMBRHNPLF-ONSCTEFMSA-N	352.471	1.599	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@H](O)/C=C/[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	195419462	QUQPZVOBOIBITF-PVEAVZEHSA-N	362.422	1.980	30	1	FDEF	
Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)n1	587881562	QLQNQAVIRMCNGW-UHFFFAOYSA-N	351.193	1.782	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)C(C)(C)O)=C\C[C@H]12	13585345	KJTMBRWYNYBORC-NKSSDKMASA-N	350.411	1.817	30	1	FDEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(=O)C(C)=CC)C(C)(C)C[C@@H]3[C@@H](C)[C@H](O)C2=O	2356322749	ANJDZXQPUCYVPM-WGKHJZRQSA-N	364.438	1.547	30	1	FDEF	
NS(=O)(=O)c1ccc(CC/N=C(\S)NNc2ccccc2F)cc1	28119085	RZZMXYDKPZINQM-UHFFFAOYSA-N	368.459	1.918	30	1	FDEF	
C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)CCc1ccccc1	29212452	MYWMHOLKVAWHMK-AWEZNQCLSA-N	363.366	1.487	30	1	FDEF	
Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2)cc1	45370366	FJXXRZZINKGBFV-KRWDZBQOSA-N	355.394	1.532	30	1	FDEF	
COc1ccc(C(=O)Cc2ccnc(C#N)c2)n2nc(C3(CO)CC3)nc12	139763868	VKSXOKUXEVIAHP-UHFFFAOYSA-N	363.377	1.454	30	1	FDEF	
COc1cc2c3c(c1)O[C@]1(c4ccccc4OC(=O)[C@@H]1[N+](=O)[O-])[C@@H](C2)C3=O	587431665	PYXFIJHVYKOHIA-OYYNGEPBSA-N	367.313	1.902	30	1	FDEF	
NC(=S)N/N=C/c1ccc(-c2ccc(/C=N/NC(N)=S)cc2)cc1	1772642761	JOSVBDQCEISIEB-LQGKIZFRSA-N	356.480	1.688	30	1	FDEF	
CC#CCOc1ccc(S(=O)(=O)N(C)[C@@H](C(=O)NO)C(C)C)cc1	13537390	AOGWJSJATLXUOJ-OAHLLOKOSA-N	354.428	1.239	30	1	FDEF	
N#Cc1cc(F)cc(-c2cc(NC(=O)[C@H]3CN(C#N)CCO3)ncn2)c1	1857546847	XFDNDNUPTKELNJ-OAHLLOKOSA-N	352.329	1.275	30	1	FDEF	
Cn1c(C[C@@H](C(=O)NO)C(=O)NCc2ccccc2)nc2ccccc21	28640110	JNHYQSMXRVPXEX-CQSZACIVSA-N	352.394	1.554	30	1	FDEF	
N#Cc1ccc(NC(=O)[C@H](CCCC(=O)O)NC(=O)C(F)(F)F)cc1	27322959	HAHYKVISRVMDOE-NSHDSACASA-N	357.288	1.799	30	1	FDEF	
O=C(C[C@H]1CCCCCCCCCNC(=O)[C@@H]2CCCN2C1=O)NO	29048030	OHPRBZANEPZGCM-CABCVRRESA-N	353.463	1.740	30	1	FDEF	
C=CCN(CC=C)C(=O)n1cnc(S(=O)(=O)[C@H]2C[C@H]3CC[C@@H]2C3)n1	40424848	BWNVGBMCVXMNAV-MJBXVCDLSA-N	350.444	1.883	30	1	FDEF	
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@]2(OC)C=C[C@@]3(C[C@@H]2N)[C@H]1C5	58587259	YPXVMASDIRVZNT-LRVUYGIZSA-N	366.461	1.880	30	1	FDEF	
COC1=CC(=O)C([C@@H]2COc3c(ccc(OC)c3OC)C2)=C(OC)C1=O	2356413590	GALYSBILMJXKLE-NSHDSACASA-N	360.362	1.838	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](O)[C@]3(COC(=O)CC(C)C)C[C@@H]12	2356575413	LWWMKUMNVVIUJC-VGVXIRTDSA-N	366.454	1.832	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(=O)C(C)C)[C@]1(C)CCC(=O)[C@@]21O	2356687412	PAWUSGXRJIBLEE-XQGOVVGXSA-N	350.411	1.794	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)[C@H](C)[C@H](O)[C@@H]2OC(=O)C(=C)[C@H]12	2356819467	FBWFHGQZIPHZBF-OHJRUCSHSA-N	362.378	1.215	30	1	FDEF	
CC(=O)O[C@@H]1C[C@@H]2C[C@@H](OS(=O)(=O)c3cccc(C)c3)C[C@@H]1N2C	169350732	OGXAKIFZEFQCDI-HDEZJCGLSA-N	353.440	1.867	30	1	FDEF	
O=N[C@H](Cc1ccc(O)c(Br)c1)C(=O)NCCCC(=O)NO	169727941	XNLSRQMULSCIQC-SNVBAGLBSA-N	374.191	1.234	30	1	FDEF	
COc1ccc(Nc2c(N[C@H](C)CCCCC(=O)NO)c(=O)c2=O)cc1	1857768541	JRJNEDFNXCFUOB-LLVKDONJSA-N	361.398	1.901	30	1	FDEF	
C=C[C@]12CCN3Cc4c([nH]c5ccccc45)[C@@](C(=O)OC)(CO1)[C@@]2(O)C3	2356566518	KVTCUOYRGHKESG-VAMGGRTRSA-N	354.406	1.484	30	1	FDEF	
C=C1C(=O)O[C@]2(C)CC[C@H]1C[C@H](O)[C@](C)(O)CC[C@@H](O)C(=C)CC[C@@H]2O	2356605966	XHRCEHDINKHMDZ-GKQOSVPQSA-N	368.470	1.609	30	1	FDEF	
C[C@@H]1CN(c2nc(-c3cnn(C)c3)ncc2C#N)CCN1C(=O)C1(C)CC1	1911583544	MSDVUBZPLFKQFG-CYBMUJFWSA-N	365.441	1.586	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(=O)/C(C)=C\C)[C@@]1(C)[C@@H](O)C[C@H]3O[C@@]3(C)[C@H]21	238768248	IGYHYOUVNMWJAC-QILOEJBESA-N	362.422	1.911	30	1	FDEF	
CN(Cc1nc2ccc(CCO)cc2[nH]1)S(=O)(=O)c1ccc(C#N)cc1	586929170	QRJXXCHRDLFSMQ-UHFFFAOYSA-N	370.434	1.790	30	1	FDEF	
CC(=O)O[C@@H]1C[C@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H]1N2C	169361169	VWLYBAPMGHPDLB-TXCZRRACSA-N	353.440	1.867	30	1	FDEF	
N=C(N)c1ccc(O)c(/C=N\CC/N=C\c2cc(C(=N)N)ccc2O)c1	103530831	YUJGWDWOHQDFJV-RJVPWCEXSA-N	352.398	1.204	30	1	FDEF	in-vitro
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CC=C[C@@](C(=O)O)(C(=O)O1)[C@@H]2[C@H]3C(=O)O	100778401	OCSSJFLGODGXOU-AVGZFMBRSA-N	360.362	1.121	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\CO)C[C@H](OC(=O)C(C)C)[C@@H]12	29134445	IAKJNLGPQQXWAV-YINPGZOOSA-N	350.411	1.673	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@H](O)C(C)=C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356443813	ABJWHYSCCHJFPV-IGKNDFSCSA-N	362.422	1.980	30	1	FDEF	
C=C(C(=O)O[C@@H]1CC(C)=C[C@H](O)CC(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21)[C@@H](C)O	2356571716	ZUWTXBAXVWIFMS-MDMSPXHWSA-N	362.422	1.980	30	1	FDEF	
COc1cccc2c1[C@H](O)[C@]1(O)CCC3=C(C(=O)C[C@H](C)[C@@H]3O)[C@H]1[C@H]2O	2356785087	RJWQJLOBPVJMCW-IMPIDUFISA-N	360.406	1.183	30	1	FDEF	
CC(=O)[C@H]1CC[C@]23O[C@]24CC[C@H]2C[C@@H](O)CC[C@]2(C)[C@H]4[C@@H](O)[C@@H](O)[C@]13C	2356563473	FWXVLSDGEDMLQU-KCFFLLEGSA-N	364.482	1.812	30	1	FDEF	
NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1ccccc1[N+](=O)[O-])C(=O)N2	40834621	DVBRTLAFUYOZLB-UHFFFAOYSA-N	361.339	1.011	30	1	FDEF	
COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4[C@@H]5C[C@@H]5[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C	238776714	AGRYLGXRGJGMJJ-CSAQGXOZSA-N	374.433	1.650	30	1	FDEF	
C[C@H](O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C	653722473	OIUWMPRXGZDPKO-GMIKJKCGSA-N	364.482	1.572	30	1	FDEF	
O=C1C=C/C(=C/NN/C(=N/c2ccccn2)c2ccccn2)C=C1[N+](=O)[O-]	13110687	TXFVXMAKJLYBQJ-SEYXRHQNSA-N	362.349	1.833	30	3	FDEF	
C=C1C[C@H](OC(=O)C(=CCO)CO)[C@@H]2[C@H](C=C(C)[C@@H]3C[C@@H]13)OC(=O)[C@H]2C	2356636788	UTGJUGKMVUPHSS-QGRPBXLDSA-N	362.422	1.529	30	1	FDEF	
O=C1C[C@H](O)[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@@H]1O[C@@H]1C3=O	2356669665	JHMQRCUWXPACCR-BHMINUBLSA-N	350.326	1.857	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@H](OC(=O)C(=CC)CO)[C@H]12	2356680247	AMFTWHJHJNACRE-NVALYEJGSA-N	374.389	1.527	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C=C(C)[C@]2(O)C[C@@H]3O[C@]3(C)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12	2356760306	WNDGLALNFIIQPH-PJAHBESMSA-N	362.422	1.911	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	685935912	BMVJFNLJSZHNNS-CXCORVPVSA-N	374.389	1.527	30	1	FDEF	biogenic,in-vitro
NC(=S)N/N=C/c1ccc(NC(=S)N/N=C/c2ccccn2)cc1	1772648014	XBSKVGVSJHQNTP-VNIJRHKQSA-N	357.468	1.569	30	1	FDEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(=O)C(C)C)C(C)(C)C[C@@H]3[C@H](C)[C@H](O)C2=O	2356322718	AFSDJOFRPQAQSZ-SWVUVMCHSA-N	352.427	1.236	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@H]12	2356613605	RRILSSWTIAVLMG-FVJNDUMFSA-N	364.394	1.090	30	1	FDEF	
C=C1[C@@H]2[C@@H]3OC(=O)C(=C)[C@H]3C[C@H](O)[C@]2(C)[C@H](OC(C)=O)C[C@H]1OC(C)=O	2356622318	CYCAFAAOXPUZMW-BZONSUEVSA-N	364.394	1.295	30	1	FDEF	
NC(N)=Nc1nc(C(=O)Nc2nc3cc(F)c(O)cc3s2)cs1	26155987	XQHIQHDFJPEDFG-UHFFFAOYSA-N	352.376	1.755	30	1	FDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356746871	XFSMVWORCYOJMO-CBBYWHCQSA-N	350.411	1.504	30	1	FDEF	
CCCc1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)C2)cc1	1857556731	OOWYDDJPFMNDQG-RHSMWYFYSA-N	368.455	1.831	30	1	FDEF	
O=C(NO)[C@@H]1C[C@H](O)CN1C(=O)c1ccc(C#Cc2ccccc2)cc1	1857594452	TXLUYUIANZHQOI-ROUUACIJSA-N	350.374	1.167	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@@H](OC(=O)C(=C)[C@@H](C)O)[C@@H]12	2356603475	IIUNTHCAPVZAJW-BEHZHLIESA-N	374.389	1.525	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12	2356620537	WCFCRMUJJLMZMM-QZWWFDLISA-N	350.411	1.672	30	1	FDEF	
C=C1[C@H]2C[C@@]3(C[C@@H]4[C@H]5[C@@]6(C)CC[C@H](O)[C@]5([C@@H]4N(CC)C6)[C@@H]3C[C@H]2O)[C@H]1O	2356639928	IZUTYRYPLISYDD-OWZTWTHXSA-N	359.510	1.792	30	1	FDEF	
Cn1c([N+](=O)[O-])cnc1-c1nnc(N/N=C\c2ccc(O)c(O)c2)s1	45257716	OKVVEBHVTYYSSJ-WCSRMQSCSA-N	361.343	1.704	30	1	FDEF	
CC(C)C[C@H](NC(=O)OCN1C(=O)c2ccccc2C1=O)C(=O)NCC#N	82065211	NFXHGLIZTGVRMF-AWEZNQCLSA-N	372.381	1.021	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@@H](OC(=O)[C@]3(C)CO3)[C@H]12	238781530	IYHIINOBWAWATF-CFHSNRJZSA-N	360.362	1.377	30	1	FDEF	
O=C1c2ccccc2C(=O)N1CN1C(=O)CS/C1=N\N=C\c1ccco1	653782504	PQIILSDARIATON-SUAYMTCYSA-N	368.374	1.799	30	1	FDEF	
C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(-c4ccco4)n3)CO[C@H]12	12604716	GQJNQUJVENZBIW-LCGIIJARSA-N	372.381	1.596	30	1	FDEF	biogenic
CC(=O)O[C@@H]1C[C@H]2C[C@@H](OS(=O)(=O)c3cccc(C)c3)C[C@@H]1N2C	169350736	OGXAKIFZEFQCDI-TXCZRRACSA-N	353.440	1.867	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)C(=O)C=CC(C)(C)[C@H]1C(=O)O	28708337	FVNHYRBJVXRYJD-YOZIIIBRSA-N	358.390	1.937	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@@H]12	2356550222	COPDJLTXRIVGKI-PTGCCPEKSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@@H]4O[C@@H]4[C@H](OC(=O)C(C)=CC)[C@]3(C)[C@@H](O)[C@@H]12	2356690375	UYJDDGUIDPUWHD-UCKYNWSXSA-N	362.422	1.766	30	1	FDEF	
C=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@@H]2C3=C[C@H]([C@@H](O)C(C)(C)O)O[C@@H]3OC[C@@H]12	34985752	CWQXZHGXSAZDMP-SYAZFZFOSA-N	366.454	1.291	30	1	FDEF	
C[C@H]1CC/C(=N\Nc2cccc(C(=O)O)c2)c2ncc(C(=O)O)c(=O)n21	40639361	QQGBZUQOTMUNMV-PQHMUEMWSA-N	356.338	1.811	30	1	FDEF	
COc1ccc(O)c(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1	299826883	NUUGVCPOUXKWBG-OQLLNIDSSA-N	351.340	1.621	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C[C@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	5132620	JZJVLLYTTWUPBF-GZTLJIRYSA-N	362.422	1.982	30	1	FDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(C#N)cccc3nc2-1	29046163	GRGKKSWQCBZAPD-NRFANRHFSA-N	373.368	1.951	30	1	FDEF	
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)C1=C[C@@H]1O[C@@]13C2=O	136987731	PJJRRCUCACKDBK-SWTLLTDLSA-N	356.374	1.231	30	1	FDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1[C@H](O)/C=C1\CCOC1=O	40936421	IYCXNKJHPOTXFR-VYKJGNQXSA-N	350.455	1.963	30	1	FDEF	
CCC/C=C/C=C\C(O)=C1\C(=O)[C@H](C[C@@](O)(C(=O)O)C(C)C)N(C)C1=O	238783747	FQSWTHMMNDRFAI-WGOYGMDNSA-N	365.426	1.983	30	1	FDEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)[C@H](O)CO	256368958	AWWCEQOCFFQUKS-SHKFJLQHSA-N	364.482	1.573	30	3	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	156887551	GBJGUFYHBCULGL-IAVWFTIDSA-N	362.422	1.982	30	1	FDEF	biogenic
C=C1[C@@H](OC(C)=O)C[C@H]2[C@H](C=C(C)[C@@H](OC(C)=O)C[C@H]1O)OC(=O)[C@@H]2C	2356388178	VMFZQKTXDRFQMA-NFGXIOCHSA-N	366.410	1.685	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]2C=CC(=O)[C@@]21C	2356442066	NOASRRBRAULRFQ-FAYXCCNFSA-N	362.422	1.814	30	1	FDEF	
COc1ccc(-c2ccc(=O)n(CCCCCCN=C(N)N)n2)cc1OC	28476139	UFKORLZWSOQBQO-UHFFFAOYSA-N	373.457	1.761	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(=CC)CO)[C@@H]12	2356532342	WQBVXCQSQYBGGT-BRSBDYLESA-N	362.422	1.982	30	1	FDEF	
COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@@H]4[C@@H]5C[C@@H]5[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C	2356627209	AGRYLGXRGJGMJJ-HLJGROKDSA-N	374.433	1.650	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OCC(C)C)[C@@H]12	2356639236	IWKJUMYEEUBYNB-QUXBTXQOSA-N	350.411	1.563	30	1	FDEF	
COC1=C[C@H](C(=O)NCCNC(C)=O)[C@@H](C)[C@@H](c2ccccc2)CC1=O	72135657	UBHCIKLQTALFOQ-JQFCIGGWSA-N	358.438	1.778	30	1	FDEF	
CSCCCCCC/C(=N/O)SC[C@H](N)C(=O)NCC(=O)O	95635930	OLIVGXOVIZTTSI-WSJCWXPMSA-N	351.494	1.349	30	1	FDEF	in-vitro
S=C(NCc1ccco1)NN=CC=NNC(=S)NCc1ccco1	253809496	RNYPJBDPXTUYQQ-UHFFFAOYSA-N	364.456	1.473	30	1	FDEF	
NC(N)=NC(=O)OCc1cccc(N2CCN(c3cccnc3)CC2)c1	204307178	MJTLYMLOZHRGJV-UHFFFAOYSA-N	354.414	1.318	30	1	FDEF	
CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCN(C)C)[C@@H]2C[C@H]1O	1857538366	SZHUSKZRDRWXPT-BNXFAOBVSA-N	366.502	1.286	30	1	FDEF	
Cc1ccc2n(c1)cc(-c1ccc(/C=N/Nc3nc(N)nc(N)n3)cc1)[n+]2C	26836850	ADQGTRKXDRRMKR-LSFURLLWSA-N	374.432	1.535	30	1	FDEF	
NC(N)=NC(=O)c1nc(Cl)c(OCc2ccc3ccccc3c2)nc1N	40881432	GCNVDCICVCTQLO-UHFFFAOYSA-N	370.800	1.858	30	1	FDEF	
CN(C[C@H](NC(=O)c1ccc(F)cc1F)C(=O)NCC#N)c1ccccc1	621429235	MHLHIERGNZUUJM-KRWDZBQOSA-N	372.375	1.839	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C\C)[C@@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@H](O)C[C@@H]1O	14808651	SDFKKMBWIQKUOQ-AIBQAOKUSA-N	362.422	1.980	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@@]34O[C@@H]3CCC(=C[C@H](OC(=O)C(C)C)[C@@H]12)CO[C@H]4O	2356421530	NDRQBQKTNMQKBC-WGGAGSLSSA-N	364.394	1.249	30	1	FDEF	
C=C1C[C@@H]2C(=O)N(Cc3cc(OC)ccc3OC)[C@H](C(=O)OCC)[C@@H]1N2C	102374099	JIJVZOBIGREQOA-NXHRZFHOSA-N	374.437	1.607	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12	29134064	NWAGJEHYRXNHPW-HCGLQCSDSA-N	362.422	1.911	30	1	FDEF	biogenic
C=CCN1CCC[C@H]1CNC(=O)c1cc2nn[nH]c2cc1O[C@@H](C)C(C)=O	29323616	BAXUVFHDSHJTER-KBPBESRZSA-N	371.441	1.694	30	1	FDEF	
C=C(C)[C@@H]1CC=C(CN(OC)[C@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H](O)[C@H]2O)CC1	299835497	WFMWGEUXTAXSPK-IKIFYQGPSA-N	368.434	1.270	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@@H]1O	1772627484	SDFKKMBWIQKUOQ-FWGIJGSISA-N	362.422	1.980	30	1	FDEF	
COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NO)cc1	13764066	HYKIXGPXDGBTKU-UHFFFAOYSA-N	364.423	1.434	30	1	FDEF	
C=C1C[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OCCCC)cc2)C1	13803452	WGVFUINCAVSVGT-OAHLLOKOSA-N	354.428	1.690	30	1	FDEF	
C[N+](C)(C)[C@@H](CSC[C@H](C#N)NC(=O)Nc1ccccc1)C(=O)O	28097941	YFUOPMFUFNGWCK-KBPBESRZSA-O	351.452	1.593	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)CC(C)C)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C)[C@H]2O	2356540493	ZUXGUWBAUPZABM-DGXFMXGNSA-N	362.422	1.814	30	1	FDEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H]2C3=C[C@H]([C@H](O)C(C)(C)O)O[C@@H]3OC[C@@H]12	2356622313	CWQXZHGXSAZDMP-AZRCSBPPSA-N	366.454	1.291	30	1	FDEF	
NC(=S)N/N=C1\CCS(=O)(=O)c2c(F)cc(Br)cc21	84728539	CWQIOAHSVSTEQK-RIYZIHGNSA-N	366.237	1.303	30	1	FDEF	
CC(=O)O[C@H]1CCC(C)(C)[C@@]2(O)[C@@H](O)[C@H]3C(=O)C4=C(C[C@@H]3C[C@@H]12)OCC4	95485901	OWCKWTKVAJBXMP-DVWIJKHTSA-N	364.438	1.730	30	1	FDEF	biogenic,in-vitro
C=C(C(=O)O[C@@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](C)O	13325575	QMBUSVJDHSRQQH-HLVUYRRWSA-N	362.422	1.670	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1C[C@H](O)[C@](C)(O)[C@H]12	2356459999	GTTFSYDGVYKYEZ-JDFNMSKQSA-N	362.422	1.814	30	1	FDEF	
C=CC[C@]1(Cc2cc(OC)c(OC)c(OC)c2)C(=N)NC(=S)NC1=O	103168710	AFIVXKQQTVXTDU-KRWDZBQOSA-N	363.439	1.799	30	1	FDEF	
CCOC1(OCC)N=C(N)[C@@]2(C#N)[C@@H](c3cccc(OC)c3OC)[C@]12C#N	100881648	ILNQKEXJJYZMNG-NXHRZFHOSA-N	370.409	1.919	30	1	FDEF	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	2356553445	ZNXWNDXTTDNJKD-LUOLPPAVSA-N	364.438	1.902	30	1	FDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@@H](O)[C@H]1C(=O)OC[C@H]1O	40877794	NLYQWYLWLQBMPF-OECGOHCASA-N	368.470	1.013	30	1	FDEF	biogenic,in-vitro
O=C1CC[C@]2(O)c3c(ccc(O)c31)-c1ccc(O)c3c1[C@H]2[C@H]1O[C@H]1C3=O	34008125	UBVHBTLDPUYTDO-RNQOJCNYSA-N	350.326	1.990	30	1	FDEF	
COC1=CC(=c2ccc3c(c2)NNC=3c2nc3ccccc3[nH]2)C=CC1=O	263639044	YQKHRUUVDDHQER-UHFFFAOYSA-N	356.385	1.469	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](O)[C@@H](OC(=O)C(C)=CC)C(C)=C1C(=O)C=C(C)[C@H]12	2356450961	PHMGTWLYHMQYHV-NBZXXOOGSA-N	358.390	1.798	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@]1(C)[C@H](OC(=O)C(C)=CC)C[C@@H]3O[C@@]3(C)[C@@H]21	2356450200	LJFIXEDWUIJMPO-IRMRTTNYSA-N	362.422	1.911	30	1	FDEF	
C=C1[C@@H]2CC[C@H]3[C@@]45CO[C@@](O)([C@@H](O)[C@@H]4C(C)(C)CC[C@@H]5O)[C@]3(C2)[C@@H]1O	101497539	AKWSRPMOQMFLAT-PDRVHCSOSA-N	350.455	1.197	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(COC(=O)C(C)C)=C/CC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]12	238740196	XUHYKMMJONZMMS-ZFKWTBDDSA-N	350.411	1.912	30	1	FDEF	
CS(=O)(=O)c1cc(C(=O)N=C(N)N)c(Cl)cc1Oc1cccnc1	13763102	OIPOPRQUZUPKCE-UHFFFAOYSA-N	368.802	1.344	30	1	FDEF	
N#Cc1cccnc1N1CCN(CCCCN2C(=O)CSC2=O)CC1	27713197	SAJRFAVYAIWUNH-UHFFFAOYSA-N	359.455	1.551	30	1	FDEF	
C=C1[C@H](C)CC[C@]2(C)C3=C(C(=O)[C@]4(C[C@@H]4C)[C@H](O)C3=O)[C@H](OC=O)[C@@H](O)[C@H]12	2356702424	CLRLJFDKOFWCHB-JEZLOTOSSA-N	374.433	1.347	30	1	FDEF	
C=C(/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@H](O)[C@H]2C(C)(C)CCC[C@@]21C)[C@H](O)CO	238783995	VJXXTZUXTRIHAZ-JBKAQUNJSA-N	354.487	1.387	30	1	FDEF	
N#Cc1ccc(NC(=O)N2CCCc3cc(CC(=O)O)c(C=O)nc32)nc1	1772649781	ARSSWPHPEXHXST-UHFFFAOYSA-N	365.349	1.773	30	1	FDEF	
C[C@@H](O)[C@@H](/N=C1/c2c(O)cccc2Cc2cc(CO)cc(O)c21)C(=O)O	103131482	RFIOBJXYNLQKOQ-ZGVZVNAVSA-N	357.362	1.166	30	1	FDEF	
CC(=O)O[C@@H]1C[C@]23O[C@@H]2C2=C(C(=O)CC(C)(C)O2)[C@@H](O)[C@H]3OC1(C)C	2356518460	QTHPDXJRVSEFDY-DPHITLOKSA-N	352.383	1.020	30	1	FDEF	
CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@]3(OC(C)=O)C[C@@]21C	2356606221	HULPKUPHSMPFGY-BIGGFVEDSA-N	362.378	1.996	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)C(C)=CC)[C@@H]12)O3	2356607145	BMVJFNLJSZHNNS-RNKNFESXSA-N	374.389	1.527	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@]34O[C@@H]3CC/C(=C/[C@@H](OC(=O)C(C)C)[C@H]12)CO[C@H]4O	238746646	NDRQBQKTNMQKBC-GYBYCGJMSA-N	364.394	1.249	30	1	FDEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H]2C(=C[C@H](O)[C@H]3OC3(C)C)C(=O)OC[C@H]12	2356438238	XOKJZCSNCKKVMD-DVXUTWFMSA-N	364.438	1.499	30	1	FDEF	
CCC(=O)CC/C=C/C1=C(CO)[C@@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O	59086767	HXIWCEVPZJLOTE-GFEZWCFYSA-N	364.394	1.093	30	1	FDEF	
O/N=C1\CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	29468396	VSMZDSHOLWUWRG-BNFHIGALSA-N	356.422	1.787	30	1	FDEF	
CCO[C@H]1O[C@H](OCC)C2=C(CO)C(=O)CC2=C1COC(=O)CC(C)C	2356722575	KUCPEGRFGJINTH-OALUTQOASA-N	368.426	1.889	30	1	FDEF	
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2cccc(Cl)c2)cc1	73141144	FTMHOOTYYDUECX-UHFFFAOYSA-N	352.803	1.554	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)CC(C)=C1[C@H](O)[C@H]3O[C@@]3(C)[C@@H]12	238745531	MPFFCRCWUIPBMC-QZYMONFGSA-N	360.406	1.831	30	1	FDEF	
C[C@H]1CN1C1=CC(=O)c2c(cc(C(=O)NCCN3CCCCC3)n2C)C1=O	13557509	IYJKKFHZAPQMAW-LNHXHEARSA-N	370.453	1.208	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@H]2/C=C(\C)[C@@H](O)C[C@H]1O	169291476	SDFKKMBWIQKUOQ-KGAGUKAUSA-N	362.422	1.980	30	1	FDEF	
CC(=O)O[C@H]1C[C@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]1N2C	101396948	VWLYBAPMGHPDLB-SRABZTEZSA-N	353.440	1.867	30	1	FDEF	
O=C(Oc1cccc2c1C(=O)C(N1CC1)=C(N1CC1)C2=O)c1ccco1	29391243	DVIAHSNRRMEDGZ-UHFFFAOYSA-N	350.330	1.721	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@@H]1[C@H](O)C=C(C)[C@@]21O	2356487600	GBOICSBDXZIUKE-OOBKVVHMSA-N	360.406	1.590	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2[C@@H]2OC(=O)C(=C)[C@]21O	2356550759	YQGDTKJBNXASAN-XGKXUFARSA-N	364.394	1.186	30	1	FDEF	
C=CCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)c3cccs3)[C@H]2SC1	2356791370	GPJCMLCBYNJXOQ-IINYFYTJSA-N	350.421	1.676	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]12	139168375	VWJYWGYJIDQUEG-FHXWASNYSA-N	362.422	1.984	30	1	FDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1C[C@H](O)/C(=C/CO)C(=O)O	254145394	MEXBYSAGIOJJTO-UIRMCGSRSA-N	368.470	1.483	30	1	FDEF	
COc1cc([C@H](C#Cc2c(C)nc(N)nc2N)OC)cc(OC)c1OC	14968168	WGUCJULKGMTPOP-ZDUSSCGKSA-N	358.398	1.714	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H](O)/C(C)=C\CC/C(C)=C/CC[C@](O)(CO)[C@@H](O)C[C@H]12	169292883	OZILXJUBBKPMRE-UZBRXOKQSA-N	366.454	1.386	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@H](OCC(C)C)[C@@H]12	2356639238	IWKJUMYEEUBYNB-YPHKKPTFSA-N	350.411	1.563	30	1	FDEF	
CC(C)C(=O)O[C@@H]1[C@]2(C(=O)O[C@@H]3O[C@@]32C)C(=O)[C@]23O[C@@H]2CC[C@@H](C)[C@]13C	2356821340	FZOPETASOJKMPS-FOWZLDAWSA-N	364.394	1.369	30	1	FDEF	
COC(=O)/C=C1\C(=O)C=C2[C@H]3C[C@H]4C[C@@H](CC[C@@]4(C)N21)[C@]3(C)NC(C)=O	1857774098	IVOIFIGQQDUQCP-XOTIBRRGSA-N	358.438	1.915	30	1	FDEF	
C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(COC(C)=O)=C2[C@@H]1O	2356470687	CKTNEGXAHGGFDC-VGQSVSGKSA-N	350.411	1.961	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)C)C(C)=CCC[C@@]1(C)O[C@H]21	2356378699	UCYSLWNYIDTIAT-FQSXLPAHSA-N	350.411	1.911	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@@]1(C)[C@@H]2C(C)=CC[C@H]1O	2356451320	BMZQSJPEGUQSCC-BDCPWUBGSA-N	362.422	1.672	30	1	FDEF	
CCc1cc(C(=O)N[C@@H](Cc2cccc(Cl)c2)C(=O)NCC#N)n(C)n1	43123131	NKSUVPDDRBSPTR-HNNXBMFYSA-N	373.844	1.617	30	1	FDEF	
N#Cc1ccc([C@H](c2ccc(OS(N)(=O)=O)cc2)n2cncn2)cc1	40935937	UXGGCNNPHVIMSO-MRXNPFEDSA-N	355.379	1.370	30	1	FDEF	
CC(C)C[C@H](NC(=O)c1ccc(N2CCCC2=O)cc1)C(=O)NCC#N	82065553	PFUFNDLHYYUYRP-INIZCTEOSA-N	356.426	1.598	30	1	FDEF	
COC(=O)c1ccc2c(c1)[C@@H](/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)N2	169685135	ATRHQBQEZHPYKB-MRGVZLDZSA-N	373.390	1.559	30	1	FDEF	
CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@@H]1[C@H]2CCC[C@@H]1C[C@@H](C(N)=O)C2	100065603	HYHSWNNFVLLHEA-OOIBXKBGSA-N	370.453	1.907	30	1	FDEF	
NC1=C(N)[C@]2(NCC3(CCOCC3)c3cc(C(F)(F)F)ccc32)C1=O	962952570	IALAVBLMTVZTKQ-INIZCTEOSA-N	353.344	1.264	30	1	FDEF	
C=C1C(=O)O[C@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	1857742216	VWJYWGYJIDQUEG-FRDPXYHQSA-N	362.422	1.984	30	1	FDEF	
C=C1[C@H](OC(C)=O)[C@H](O)[C@H]2C(=C)C(=O)O[C@H]2[C@H]2C(=C)[C@@H](OC(C)=O)C[C@@H]12	2356397350	BHTRXLOICZLHBF-OIMRXFJVSA-N	362.378	1.071	30	1	FDEF	
O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1)NO	100849882	IKLORKBSKYBOFG-XCVCLJGOSA-N	363.351	1.914	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)C(C)=CC)[C@]3(C)[C@@H](O)[C@@H]12	2356613730	WUMRXBPDXGXSJC-KYOHSQKVSA-N	364.438	1.750	30	1	FDEF	
COC[C@](C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1cc(C(N)=O)nc1-2	219445959	SDCWICLZRGONAE-NYJWLZTFSA-N	369.396	1.969	30	1	FDEF	
C=CCCC(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40791280	IGYBAUZVPOMDOW-LSDHHAIUSA-N	364.467	1.569	30	1	FDEF	
N/C(=N\O)c1cc(OCCCCCOc2ccnc(/C(N)=N/O)c2)ccn1	43066779	IYDFCLGPOLBSRF-UHFFFAOYSA-N	374.401	1.294	30	1	FDEF	
N#CCOc1ccc2c(c1)CCn1c-2cc(OC[C@@H]2CCCO2)nc1=O	209697642	PWKVFCCOYSSMRD-HNNXBMFYSA-N	353.378	1.927	30	1	FDEF	
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@@H]2C(=CC(=O)[S@@]2=O)C1	1857582950	YYKSADHBENQNEG-PUYAPDRXSA-N	353.827	1.844	30	1	FDEF	
CCC(=O)CCC=CC1=C(CO)[C@H](O)[C@@H]2O[C@]2(CC=C(C)C(=O)O)C1=O	2356438490	HXIWCEVPZJLOTE-VDZJLULYSA-N	364.394	1.093	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(COC(C)=O)C[C@@H](O)[C@@H]12	2356765759	MSFWFRHMADFLNO-KZNAEPCWSA-N	364.394	1.608	30	1	FDEF	
C=C1c2c(-c3ccc(O)cc3)c3c(N)ncnc3n2C[C@H]1NC(=O)C#CC	1857646909	GPTJXYWFBRHPGF-CQSZACIVSA-N	359.389	1.921	30	1	FDEF	
O=C(C[C@H]1Sc2ccccc2N(CC(=O)Nc2ccccn2)C1=O)NO	29251240	ZYGKBGJUEQILRZ-CYBMUJFWSA-N	372.406	1.423	30	1	FDEF	
O=C1C=C2CC[C@@H]3[C@H](CC[C@@]4(CO)[C@H]3CC[C@H]4C(=O)CO)[C@@]2(CO)CC1	2356544009	YTJACEMMWCNUGZ-HRFMKDBOSA-N	362.466	1.641	30	1	FDEF	
C=C(C)C(=O)O[C@H]1[C@H](O)[C@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)C(=C)[C@H]21	2356581761	JZTMCIZAHSKJKM-FTLZPGDLSA-N	360.362	1.135	30	1	FDEF	
C=C1[C@@H](O)C[C@@H]2[C@@H](C(C)(C)O)CC[C@@]2(C)[C@@H](O)C=C(CO)CC[C@H]1O	2356628755	COVRWLXLMRYMHF-UNXYRHIYSA-N	354.487	1.531	30	1	FDEF	
C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CN[C@@H]6[C@@]4(C[C@@H](O)C5)[C@H]2C[C@H]1[C@H](OC(C)=O)[C@]63O	2356713670	OPNGEQUNGVUEMX-IFTGGBPQSA-N	373.493	1.774	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)/C=C/[C@](C)(O)C[C@@H](OC(=O)/C(C)=C\C)[C@H]12	238740217	QUQPZVOBOIBITF-VGRKZFFSSA-N	362.422	1.980	30	1	FDEF	
CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1[C@H]2CCC[C@@H]1C[C@H](C(N)=O)C2	100065607	HYHSWNNFVLLHEA-IUGPZWINSA-N	370.453	1.907	30	1	FDEF	
COc1ccc2c(=O)n(C[C@H](O)CO)c(C#N)c(-c3ccccc3)c2c1	38149674	IHNXTAHQOZPVBI-AWEZNQCLSA-N	350.374	1.902	30	1	FDEF	
N#Cc1ccc2ncn(-c3ncc4[nH]c(=O)n(C5CCOCC5)c4n3)c2c1	49033653	XNHDUPKWQUTNRA-UHFFFAOYSA-N	361.365	1.682	30	1	FDEF	
COC(=O)[C@@H]1C[C@@]23CC[C@]14Nc1ccccc1[C@@]41CCN(C[C@@H]4O[C@@H]42)[C@H]31	238759893	PKVIZXKEMISSGB-TUMXKVDYSA-N	352.434	1.917	30	1	FDEF	
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)N2CC[C@H](C#N)C2)C1	261184044	WVPXLLNKSSQYKI-MCIONIFRSA-N	374.470	1.348	30	1	FDEF	
C=C1C[C@]2(CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@@H]2O6)OC1=O	299844908	MVSABGMEQVNJCP-WLVWHVFCSA-N	369.417	1.418	30	1	FDEF	
C=C[C@]1(CO)C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@@H]1O	169289994	DMJBQGHBXFMVMS-QFQAIKEVSA-N	357.450	1.500	30	1	FDEF	
C=CCNc1nc(SC)nc(CCO)c1I	28653477	XGVLEZNCQWALDI-UHFFFAOYSA-N	351.213	1.936	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356482468	NTVXUOCTXZYKAY-KURKYZTESA-N	362.422	1.984	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)[C@H]3[C@@H](C)[C@@H](OC(=O)C(C)=CC)[C@@H](O)[C@H]12	2356675563	AECULMKGNBGPKV-WUUMLQSASA-N	360.406	1.734	30	1	FDEF	
CC(C)C[C@H](C(=O)NO)C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1	35269746	NZZIQSLNNYQNAA-CQSZACIVSA-N	374.441	1.661	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H]([C@@H](OC(=O)/C(C)=C/C)[C@H]12)[C@@](C)(O)CC[C@H]3O	136020841	RDPOODRUMBKGIJ-MHUPHTJNSA-N	364.438	1.894	30	1	FDEF	
CC(C)[C@]12O[C@H]1[C@H](O)C1=C(C(=O)C[C@H]3C4=C(CC[C@@]13C)C(=O)OC4)[C@@H]2O	85541327	OJOZVNYJCMKPSU-XCQDRFLVSA-N	360.406	1.055	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@H]2[C@H]3[C@@H](CC[C@]3(C)O)[C@@]3(C)C[C@H](OC(=O)C(C)C)[C@@]12O3	238779737	PNXOKYDGXZDHHY-ZIKUBBOKSA-N	350.411	1.744	30	1	FDEF	
CCCCOc1nc(N)c2nc(O)n(Cc3ccc(C#CCO)cc3)c2n1	1857545771	TXQLUFILKKFPPO-UHFFFAOYSA-N	367.409	1.685	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)C)C(C)=CCC[C@]1(C)O[C@@H]21	2356378700	UCYSLWNYIDTIAT-GTPBXFKWSA-N	350.411	1.911	30	1	FDEF	
COC1=C/C(=C/NN2C(=O)CSC2=S)C=C(Br)C1=O	15953047	LKCPECQTHFHYRR-GQCTYLIASA-N	361.242	1.627	30	3	FDEF	
C[C@@H]1CCN(C(=O)CC#N)[C@@]12CN(c1ncnc3[nH]ccc13)CC2(F)F	169698982	VXNMBDRGIPLBFW-BZNIZROVSA-N	360.368	1.934	30	1	FDEF	
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1cccc(Cl)c1	1668112	VOWIAMSTGAPZSM-UHFFFAOYSA-N	371.864	1.099	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(=O)C(C)C)CCC=C(CO)[C@H](O)C[C@H]12	2356719241	RVKFWBVDFTVESX-BRWVUGGUSA-N	350.411	1.673	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)CC/C(C)=C/[C@H]2OC(=O)C(CO)=C12	238739311	DHUGANLKHQBWBY-AWENBKQESA-N	364.394	1.139	30	1	FDEF	
C[C@H](NS(=O)(=O)c1cccc(C(=O)NO)c1)C(=O)Nc1ccccc1	1857640493	BTJQANXSRGUPCK-NSHDSACASA-N	363.395	1.111	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)[C@](C)(O)[C@@H]1CC=C(C)[C@@H]21	2356376818	ZSVRZIYWCGQHMU-VDXLYRIFSA-N	362.422	1.670	30	1	FDEF	
CCN1C(=O)[C@@H](CC(=O)O)S/C1=N\N=C\c1ccc([N+](=O)[O-])cc1	28523484	HLTLMKSHAKIJEK-MBJFNUHQSA-N	350.356	1.723	30	1	FDEF	
C#CCn1c(=O)c2c(nc3n2CCCN3c2cccc(OC)c2)n(C)c1=O	103251254	LLHBPYMLCGCMOU-UHFFFAOYSA-N	365.393	1.080	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(CO1)[C@H]1CC=C(C)[C@H]21	2356596143	BAEQZLZMQQHROD-NELCAIQGSA-N	360.406	1.690	30	1	FDEF	
COc1cccc2c1[C@H](O)[C@]1(O)CCC3=C(C(=O)C[C@H](C)[C@@H]3O)[C@@H]1[C@@H]2O	2356785086	RJWQJLOBPVJMCW-CPRFOSPCSA-N	360.406	1.183	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(CCC)c1=O)[C@@H](c1ccccc1)CN2	82210487	FWCBIQWNRQMOSA-CQSZACIVSA-N	354.410	1.950	30	1	FDEF	
C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]12CO[C@@H](O)[C@@H]1C(C)(C)[C@@H](O)C[C@@H]2OC3=O	653737388	MQOJPNKACWKUGI-TUMITSRKSA-N	362.422	1.195	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H]1[C@H](O)[C@@H]2O)[C@@]1(C)CCC[C@@](C)(CO)[C@H]1C[C@H]3O	2356522948	AEVJUXOVPDPKGQ-UHCUHSEQSA-N	350.455	1.039	30	1	FDEF	
COC[C@H]1CN[C@H](C)CN1CC(=O)N1CC(C)(C)c2ccc(C#N)cc21	143384502	NRPTVDRHFPOOSF-GDBMZVCRSA-N	356.470	1.491	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)C[C@H](O)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	95918858	HREHFPZHVCNOMQ-CIRGTWHTSA-N	368.426	1.310	30	1	FDEF	biogenic,in-vitro
N#CCCCS(=O)(=O)c1nnnn1-c1ccc(Br)cc1	13815255	BNVJHVPMWNFLMC-UHFFFAOYSA-N	356.205	1.502	30	1	FDEF	
C[C@@H]1OC(=O)c2c(O)cc(O)cc2/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/[C@H]1C	169340390	ZGJXQLZYJWYEDT-DKNUNRHKSA-N	362.378	1.543	30	1	FDEF	
CC1(C)CC=C[C@@H]([C@H](COC(=O)c2ncc(C#N)[nH]2)S(C)(=O)=O)C1	169701501	CBFFXTAVHUPHPB-YPMHNXCESA-N	351.428	1.844	30	1	FDEF	
C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@H](Nc3nccc(C4CCCC4)n3)CO[C@@H]12	2356872678	ZAOOWAOCDNJVDY-VQHPVUNQSA-N	374.441	1.993	30	1	FDEF	
N#C/N=C(\NCCCN1CCN(C(=O)c2ccco2)CC1)c1ccccn1	82156565	GEXGOCMRUDYYAS-UHFFFAOYSA-N	366.425	1.340	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	238741829	JZJVLLYTTWUPBF-OWJBTVIRSA-N	362.422	1.982	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12COC(=O)[C@@](C)(C[C@H](O)C1)[C@@H]2[C@@H]3C(=O)O	257481439	MEKWLWHELUEYHS-JOJUGDBLSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
O=C1O/C(=C/c2ccc(O)c(O)c2)C(=O)C(c2cc(O)ccc2O)=C1O	15263898	PVXXMVFQPHEMMT-MKMNVTDBSA-N	356.286	1.945	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@@]34CO[C@H](O)C(=C[C@H](OC(=O)C(C)C)[C@H]12)CC[C@@H]3O4	2356372744	LKIPQWVGXBBYBZ-KUIZZCKGSA-N	364.394	1.249	30	1	FDEF	
COCCNc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ccnc(N)n1	103249612	ZGLIZEYZNJYHGX-UHFFFAOYSA-N	366.425	1.578	30	1	FDEF	
O=C(O)CC[C@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	84723549	KGRQWFFALKLRDK-HOSRBBHYSA-N	357.326	1.392	30	1	FDEF	
CCOC(=O)c1cn([C@@H]2COC3=C(Cl)C(=O)C(=O)c4cccc2c43)nn1	96934610	YQVJYPCWGPQSSN-LLVKDONJSA-N	373.752	1.747	30	1	FDEF	
CCON1CCC(Nc2ncc(C(=O)NO)cn2)(c2ccccc2)CC1	1772643934	PAHRUTNFNCBDAQ-UHFFFAOYSA-N	357.414	1.950	30	1	FDEF	
CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4ccccc43)c2)C1=O	1857638870	NXAKTRYQXPJCEF-NRFANRHFSA-N	374.400	1.069	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(CO)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	256066917	LMMIAIJOVZTZBV-GQBBQLEISA-N	362.422	1.982	30	1	FDEF	
CC(C)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@H](O)[C@H](C)CC[C@]24O	104366495	GUZTTZMSRBAQKX-BYSDXAALSA-N	364.438	1.116	30	1	FDEF	endogenous,in-man
N#Cc1ccc2nc(CO[C@H]3CN(C(=O)c4cnccn4)C[C@@H]3F)[nH]c2c1	2356300417	WFQQMEUAWQDIKK-LRDDRELGSA-N	366.356	1.604	30	1	FDEF	
O=C1C(=O)N(CCOCCO)[C@@H](c2ccccn2)/C1=C(\O)c1ccccc1	104005033	JHYRQPIDTAYZCW-HVESIFNPSA-N	368.389	1.512	30	3	FDEF	
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2c(c1)OCO2	2356835845	KUUVSGUMVOVLIQ-SZMVWBNQSA-N	369.465	1.421	30	1	FDEF	
C=C1[C@H]2C[C@]3([C@@H](C[C@@H]2O)[C@]24CCCC(C)(C)[C@H]2[C@H](O)[C@@]3(O)OC4)[C@@H]1O	95914042	ZBCOUNJINMQRJC-VXQRCUHJSA-N	350.455	1.197	30	1	FDEF	biogenic,in-vitro
C[C@@H](O)[C@H](N[C@H]1CCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO	1772583825	NCUORJJREIZBKI-UAOJZALGSA-N	350.418	1.918	30	1	FDEF	
C=C(C)C(=O)O[C@H]1CC2=C[C@H](C[C@@]3(C)O[C@@H]3[C@@H]3OC(=O)C(=C)[C@@H]13)OC2=O	15163706	WIQOUTANBFOBPB-GOXKZAASSA-N	360.362	1.375	30	1	FDEF	
C=CCOC(=O)N1CCc2c(c(=O)oc3c(C(=O)OC)c(O)ccc23)C1	169348332	VVCAHAKYZRZHMA-UHFFFAOYSA-N	359.334	1.966	30	1	FDEF	
C[C@@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32[C@@H](O)N1CO	2356386875	ZDPXTYJWRPEBSK-XEDRPDLPSA-N	373.493	1.834	30	1	FDEF	
C=C1[C@H]2C[C@@]3(C[C@@H]4[C@H]5[C@@]6(C)CC[C@H](O)[C@]5([C@@H]4N(CC)C6)[C@@H]3C[C@@H]2O)[C@H]1O	2356639927	IZUTYRYPLISYDD-GCLYQPTHSA-N	359.510	1.792	30	1	FDEF	
CC1=C[C@@H]2[C@H](CCC3=C[C@@](O)(C[C@]4(C)O[C@@H]4[C@H](O)[C@@H]1O)OC3=O)C2(C)C	2356834578	KCRMGLIMHPFMLZ-LLHZONGHSA-N	364.438	1.440	30	1	FDEF	
C/C1=C\[C@@H]2[C@H](CC[C@]3(C)O[C@H]3[C@H]3[C@@H](O)[C@](C)(O)C[C@]3(O)C1=O)C2(C)C	238750943	PSYHYARVKXLDQQ-LSWNBBDBSA-N	350.455	1.588	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@H]3C(=C)C(=O)O[C@@H]3[C@H]1O)O2	238744498	DSGGWPABFOQRKN-SHDVWELFSA-N	362.378	1.215	30	1	FDEF	biogenic
COC1=CC(=O)c2c(CCNC(=O)OCc3ccccc3)n[nH]c2C1=O	5763071	IMIXXYDASULQSE-UHFFFAOYSA-N	355.350	1.788	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@@]1(C)[C@@H](O)CCC(C)(C)[C@H]1C[C@H]3O	8829473	NFENNPKUXFGPST-KVQHTPRPSA-N	350.455	1.038	30	3	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](O)/C=C(\CO)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	31393327	LMMIAIJOVZTZBV-PZARZFAISA-N	362.422	1.982	30	1	FDEF	
COc1cc(N2C(=O)N(C)[C@@](CO)(c3ccccc3)C2=O)ccc1C#N	95576345	VPWAPLDLNVXBCR-IBGZPJMESA-N	351.362	1.853	30	1	FDEF	
C=C1CO[C@]2(O)[C@H](O)[C@H](C)[C@@H]3CC(C)(C)[C@H](OC(=O)C(C)C)[C@]34O[C@]142	2356322880	CPYVTUKOCGCYQF-JJWYWROSSA-N	352.427	1.394	30	1	FDEF	
N#Cc1c(NC(=O)c2ccco2)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-]	103147756	MISLMCYOPUKKKA-UHFFFAOYSA-N	364.239	1.842	30	1	FDEF	
C=C1[C@@H](O)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C	59586690	NVDZRSWQWPPKAI-FPUPIXAHSA-N	350.455	1.204	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)[C@H](O)C[C@H](O)C(=C)[C@H]21	2356500228	PPSCQOPUAPVDMR-YPGIJBAISA-N	362.422	1.670	30	1	FDEF	
N#CCNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)OCc1ccccc1	653859689	QUQYIGANFBOKBF-KRWDZBQOSA-N	353.378	1.869	30	1	FDEF	
C=CCn1c(/N=N/Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	169686071	OSOLAGBLMDUURC-LVZFUZTISA-N	369.341	1.801	30	1	FDEF	
C=CCn1cc(C[C@@H]2NC(=O)[C@@H]3CCCN3C2=O)c2ccc(OC)cc21	29061742	REIZBZBLICQUFC-IRXDYDNUSA-N	353.422	1.868	30	1	FDEF	
CC=CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)[C@H](O)C[C@]3(C)[C@@]1(C)[C@@]21CO1	2356664019	DPHSCJIDHMQVIC-IKWKRIHESA-N	350.411	1.109	30	1	FDEF	
C[C@H]1CC/C(=N\Nc2ccc(CC(=O)O)cc2)c2ncc(C(=O)O)c(=O)n21	38153713	MUXITWHVKFMTPT-RDTFRXKYSA-N	370.365	1.740	30	1	FDEF	
NC(N)=NC(=O)c1nc(Cl)c(Nc2ccc3ncccc3c2)nc1N	40394906	HEULXXFFGSIMLR-UHFFFAOYSA-N	356.777	1.418	30	1	FDEF	
C=C[C@@]1(C)[C@H](C(=C)CO)[C@@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1OC(=O)[C@H](C)CC	238763775	VZYJIIMMRTVQKI-OJNPTOECSA-N	364.438	1.774	30	1	FDEF	
CC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1ccc(C#N)cc1	1857565877	FFMIIJUGRFRXMI-UHFFFAOYSA-N	362.345	1.685	30	1	FDEF	
O=C(c1cccc2ccccc12)C1S(=O)(=O)OCCOS1(=O)=O	1647413	GVBOTAJHEWWOEP-UHFFFAOYSA-N	356.377	1.055	30	1	FDEF	
C=CCc1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2OCCCCC)cc1	2356369947	VSPRVWDBEBUJTK-RMMWZPCPSA-N	366.454	1.808	30	1	FDEF	
C[C@]1(C(=O)NS(=O)(=O)c2ccc(C#N)cc2)CCN1C(=O)CC1CC1	61906120	VRXLLNJLXGODNH-QGZVFWFLSA-N	361.423	1.154	30	3	FDEF	
CC(=O)O[C@@H]1[C@@H]2[C@H](C[C@H](C)[C@@H]3C=CC(=O)[C@@]31C)OC(=O)[C@H]2C[C@@H](C)O	2356565121	PRUWJMBEBMDNFV-UMSVZHAPSA-N	350.411	1.648	30	1	FDEF	
C=C(C)[C@@H]1C[C@H]2O[C@@](O)([C@@H](C)CC(=O)C=C(C)C[C@H]3C=C2C(=O)O3)[C@H]1O	2356752786	RLSAJLXIRCIICU-XAHUUPQSSA-N	362.422	1.814	30	1	FDEF	
C#Cc1ccc(Nc2c(C(=O)NOCCO)c3c(n2C)C(=O)CC3)c(F)c1	84614505	YVFQFMIZTCIHDQ-UHFFFAOYSA-N	371.368	1.672	30	1	FDEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@@H]1CC[C@@H]2C(=O)CO	198529325	LOXVITUOSPUVEG-ZVIOFETBSA-N	362.466	1.639	30	1	FDEF	
OC[C@@H]1O[C@H](C(N=Nc2ccccc2)=NNc2ccccc2)[C@@H](O)[C@@H]1O	263591037	OCAOTJBGQGWLFR-YVSFHVDLSA-N	356.382	1.677	30	3	FDEF	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCC#Cc1ccccc1	618013385	WSSJMSNIZIWZNQ-KNBMTAEXSA-N	362.433	1.362	30	1	FDEF	
COC(=O)[C@H](c1ccccc1Cl)N1CC[C@H]2C(=CC(=O)[S@@]2=O)C1	1857582951	YYKSADHBENQNEG-VXOUBLIBSA-N	353.827	1.844	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@H]1C(=O)C=C(C)[C@H]21	2356629564	JBEHQABLKASLNK-VRCAPQLRSA-N	358.390	1.896	30	1	FDEF	
C[C@]12CC[C@@H](O)[C@](C)(C=O)[C@H]1CC=C1C[C@H](C(O)(CO)CO)CC[C@H]12	2356722647	MJANPRLLDWSPQB-RPVYPSMYSA-N	352.471	1.431	30	1	FDEF	
O=C(NC(=S)NNC(=S)N/N=C/c1ccccc1)c1ccccc1	75260722	YLUNGDLGMBRKTG-GZTJUZNOSA-N	357.464	1.704	30	1	FDEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@]12COC(CO)=CC2=O	587619024	WMBZFHUHYDJGST-LPHOPBHVSA-N	354.314	1.568	30	1	FDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@H](NC(=O)C2CC2)[C@H]1c1ccccc1	2356400909	NKVZNTWXZWPMKI-HLIPFELVSA-N	357.454	1.975	30	1	FDEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@]1(CS)CCC[C@H](OC)C1	26147376	ZEPPTCVLCOMSPI-BXWFABGCSA-N	364.511	1.965	30	1	FDEF	
N[C@]1(C(=O)O)C[C@H](C(=O)O)N(Cc2ccccc2C#Cc2ccccc2)C1	29563189	DLMCYSYJJKBPGP-WIYYLYMNSA-N	364.401	1.527	30	1	FDEF	
C=CC[C@]12COC(=O)C(=C)[C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1[C@H](OC(=O)C(=C)CO)C2	2356328610	CNTHOWFUXWXZPO-MQVHAOHTSA-N	374.389	1.240	30	1	FDEF	
CNC(=O)N1CCN(Cc2ccc(Nc3ncc(C#N)s3)nc2)CC1	62232902	BUJZOJYQGPNMOP-UHFFFAOYSA-N	357.443	1.610	30	1	FDEF	
C[n+]1ccn(CCC[n+]2cccc(C(=O)c3ccccc3)c2)c1/C=N/O	28770464	TZHFKAOMENNQGG-UHFFFAOYSA-O	350.422	1.730	30	1	FDEF	
C=C(C)[C@@H]1C[C@H]2O[C@@](O)([C@@H](C)CC(=O)C=C(C)C[C@H]3C=C2C(=O)O3)[C@@H]1O	2356752784	RLSAJLXIRCIICU-FAVYMQKBSA-N	362.422	1.814	30	1	FDEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@]1(O)[C@H](O)C[C@]1(O)[C@]2(C)CC[C@@H](O)[C@@]1(C)C(=O)O	2356817900	DOOJPBCOLMBTDD-UEHFRCIRSA-N	366.454	1.234	30	1	FDEF	
O=C1Nc2ccc(I)cc2C1=NN1CCOCC1	1857760908	YDKFHSUJADCXMR-UHFFFAOYSA-N	357.151	1.280	30	1	FDEF	
C#CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1	1857634125	OOKGXHURMGRILH-UHFFFAOYSA-N	357.385	1.614	30	1	FDEF	
CC(C)(CC(=O)N1Cc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N	3963207	BXAZNJCLCXBVJT-KRWDZBQOSA-N	354.454	1.802	30	1	FDEF	
CC1(C)O[C@H](CO[P@@]2(=O)OCc3ccccc3O2)[C@H](C(=O)NO)O1	58575989	LIWFMQDCXSUFSQ-DNLDONJPSA-N	359.271	1.746	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12)C[C@H](O)[C@@]3(C)O	238759919	GTTFSYDGVYKYEZ-MBRWVUFOSA-N	362.422	1.814	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	238738245	VSSKJOWJRGBTGI-HTXAYLJISA-N	362.422	1.984	30	1	FDEF	
C[C@H](C(=O)NO)N1CCNc2cc(-c3ccccc3)ccc2S1(=O)=O	13518180	BNTJDVFEUJBXMT-GFCCVEGCSA-N	361.423	1.664	30	1	FDEF	
N#CCNC(=O)C1(NC(=O)c2ccc(N3CCOCC3)cc2)CCCCC1	13676317	VPDSKJMUTGIXQJ-UHFFFAOYSA-N	370.453	1.596	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/COC(C)=O)CC/C=C(\CO)C[C@H](OC(C)=O)[C@@H]12	169290450	XFZPJBLGAHKFAT-YVSMFZBPSA-N	364.394	1.608	30	1	FDEF	
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(C#N)ccc3nc2-1	3794510	AVTDTIXTCDVJBC-NRFANRHFSA-N	373.368	1.951	30	1	FDEF	
COC(=O)/C=C1\C(=O)C=C2[C@@H]3C[C@H]4C[C@H](CC[C@@]4(C)N21)[C@]3(C)NC(C)=O	6004444	IVOIFIGQQDUQCP-GWASHIQKSA-N	358.438	1.915	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	101074629	VWJYWGYJIDQUEG-UWRPYMCXSA-N	362.422	1.984	30	1	FDEF	in-vivo
N#Cc1ccc(NC(=O)NS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1	103262019	MCTCFDVBHSRTAO-UHFFFAOYSA-N	358.335	1.503	30	1	FDEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@@H]2CC[C@]3(O)C(=O)CO)C[C@H](O)C[C@@H]1O	28756687	ZECRGLYRELFXSW-QXKUUUQNSA-N	362.466	1.804	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C(=CCO)CO)CC(C)=C1CC=C(C)[C@H]12	2356566651	OPVVAVBJTXAZFL-ZJPYXAASSA-N	360.406	1.593	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12	2356594339	QSOMGPFBPSJEFH-DQSYHVOYSA-N	350.411	1.911	30	1	FDEF	
CCS(=O)(=O)N(C)C[C@@H]1N[C@H](CO)[C@@H]1c1ccc(C#CC(C)C)cc1	95872017	YOPKORXJFUTDFU-IPMKNSEASA-N	364.511	1.392	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@@H](CO)[C@@H](c3ccc(C#CCC(C)C)cc3)[C@@H]2C1	95794994	JEIGSWUEAJXIOX-IPJJNNNSSA-N	368.477	1.992	30	1	FDEF	
CO[C@@H]1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1	653851681	ZLXXFCBZQVBEGW-IDKBZEPQSA-N	360.391	1.878	30	1	FDEF	
N#Cc1ccccc1Cn1c(N2CCC[C@@H](N)C2)nc2c(c1=O)CCCC2	66100052	OKCMFIHLRVWIAX-QGZVFWFLSA-N	363.465	1.970	30	1	FDEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43CO)[C@H]1CC[C@@H]2C(=O)CO	2356504308	LOXVITUOSPUVEG-GIXGDULASA-N	362.466	1.639	30	1	FDEF	
CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)NC1=CC(=O)C=C[C@@]14O)[C@@H]32	2356626736	HRCGRANBXMJFJR-XSDIEEQYSA-N	368.433	1.201	30	1	FDEF	
C=C1[C@H](OC(C)=O)[C@@]2(C(=O)N1OC)[C@H]1O[C@@H](C=C1OC(C)=O)[C@@H]2C=CC	2356710199	SFPQBIKASSTKBL-WSLKZVHASA-N	363.366	1.242	30	1	FDEF	
COc1cc2c3c(c1)O[C@@](C)(CC(=O)ON1C(=O)CCC1=O)[C@@H](C2)C3=O	587440367	YVGPXJATNSKAHN-VOJFVSQTSA-N	359.334	1.199	30	1	FDEF	
C/C(=N\Cc1cccnc1)c1c(O)n(-c2ccc(C)cc2)c(=O)[nH]c1=O	169700581	SIYDBMUOFNOSKX-FYJGNVAPSA-N	350.378	1.944	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@H]2C=C(C)[C@@H](O)C[C@@H]1O	1857744049	SDFKKMBWIQKUOQ-HDFABAPQSA-N	362.422	1.980	30	1	FDEF	
CC(C)NC(=O)O[C@@H]1C[C@@H]2C[C@H](NCC(=O)N3CCC[C@H]3C#N)C[C@@H]2C1	101349661	DNBGBKMHUQBCON-BQJWPVKWSA-N	362.474	1.782	30	1	FDEF	
C[C@@H](O)[C@H](C(=O)NO)N1Cc2cc(C#Cc3ccccc3)ccc2C1=O	66076580	MAHVDVUERRJIPE-FZKQIMNGSA-N	350.374	1.297	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)[C@]1(C)CC[C@@H]3O[C@]3(C)[C@@H]21	2356470744	IVURTCGGYCNLQE-MCXOEATGSA-N	362.422	1.911	30	1	FDEF	
O=C(C[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C(=O)O)NO	29545807	LOZHIAIAXILPEC-SJORKVTESA-N	370.405	1.553	30	1	FDEF	
C=C[C@@]1(C)[C@H](C(=C)C)[C@@H]2OC(=O)C(=C)[C@]2(O)[C@@H](O)[C@@H]1OC(=O)/C(C)=C\C	523041610	BDQUEDAYJRPGSQ-SIWFLHTRSA-N	362.422	1.836	30	1	FDEF	biogenic
Cc1cc([C@@](C)(O)C#Cc2cc(-n3ccc4c[nH]c(=N)nc43)ccn2)no1	1857554317	PNJUGPGAADMLRQ-IBGZPJMESA-N	360.377	1.784	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=C[C@H](OC(C)=O)C[C@]3(C)O[C@@H]3[C@@H](OC(C)=O)[C@H]12	2356608541	BBZYUNALZUZFRA-BIHUAPLPSA-N	364.394	1.845	30	1	FDEF	
C[C@@H]1C2=C3[C@@H]4[C@H](OC(=O)N4CC[C@@H]3[C@]3(C=CC4=C3C(=O)CCN4)[C@@H]1C)[C@H]2O	2356790461	FPMLMLWLMAKFIJ-KTNSBBCCSA-N	368.433	1.525	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)CNCCCC(=O)N1CCc2ccccc2C1	13679182	XKVUALRZRLMKDZ-SFHVURJKSA-N	354.454	1.456	30	1	FDEF	
CC(C)CN(CC(=O)NO)S(=O)(=O)c1ccc(C(F)(F)F)cc1	13764048	SWNJNQBYQIREKX-UHFFFAOYSA-N	354.350	1.858	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(=O)CCC)[C@]1(O)CCC(=O)[C@@]21C	2356571456	RNJYRNWBMTZOCM-BHCLCWRLSA-N	350.411	1.938	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)[C@@H](C)CO)=C/C[C@H]12	137737892	QIYOVPDVPYZLAL-CWOGPXTGSA-N	350.411	1.675	30	1	FDEF	
COc1cc2c(cc1OC)[C@@H](c1ccc(C#N)cc1)N(S(N)(=O)=O)CC2	40395088	QZYNHLXQRYLTKE-GOSISDBHSA-N	373.434	1.726	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@](O)(C[C@@H]2O)/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21	257512937	PKPVGZROZJWCTE-COZIICTNSA-N	364.394	1.151	30	1	FDEF	biogenic
Cc1cc(C)[n+](CC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1	13804339	RYIKYFYVTXZXGY-UHFFFAOYSA-O	368.866	1.839	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@H](O)C(C)=C[C@@H](OC(=O)C(C)C)[C@@H]12	2356391680	YVMWLPLYOKUAMP-RDWMDRTOSA-N	350.411	1.911	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O	100781486	GAQSCLQIDHHPEE-PWRAFWDASA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
C=C(C)N1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OC)cc2)CC1	101451314	AMHKVYCKWPXXHK-UHFFFAOYSA-N	354.428	1.343	30	1	FDEF	
CCCC=CC=CC(O)=C1C(=O)[C@@H](C[C@](O)(C(=O)O)C(C)C)N(C)C1=O	2356479813	FQSWTHMMNDRFAI-BFUOFWGJSA-N	365.426	1.983	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)[C@@H](C)CO)[C@@H]12	2356585633	WWDKLIYLABOJLE-BMQFZULRSA-N	350.411	1.672	30	1	FDEF	
CC(C)CC(=O)O[C@@H]1C[C@]2(CO2)[C@H](O)[C@H](O)[C@]2(C)CC[C@](O)(C(C)C)[C@@H]12	2356657548	KFPNPVSAIQCGEQ-CVUKVCBQSA-N	370.486	1.642	30	1	FDEF	
O=C1C=C2S[C@H]3C[C@@]24C[C@]1(O)N1CCc2c[nH]c5c(O)c(c4c1c25)N3	38894815	RTJGFHYEWKHMTM-UFMUVLMGSA-N	353.403	1.921	30	1	FDEF	
C[C@](O)(C#Cc1ccc2c(c1)-n1nc(C(N)=O)cc1CCO2)[C@@H]1CCCO1	215777874	UQEGOUUFOKATPY-ICSRJNTNSA-N	367.405	1.188	30	1	FDEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3CNCCO3)cc2)cc1	1772631243	RRHRRYYDUYYNPP-PMACEKPBSA-N	360.417	1.765	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(/C)C[C@H](OC(=O)/C(=C/CO)CO)[C@@H]12	5855522	VWJYWGYJIDQUEG-ZBGVRZBPSA-N	362.422	1.984	30	1	FDEF	
CNC(=S)NN/C=C1\C=C(Br)C=C(Br)C1=O	13125941	PAJQXHHAMIPVSN-SNAWJCMRSA-N	367.066	1.609	30	3	FDEF	
C[C@@H](O)[C@H](C(=O)NO)n1[nH]c2cc(C#Cc3ccccc3)ccc2c1=O	66076583	YVUWWXGEAKZKOR-SJKOYZFVSA-N	351.362	1.157	30	1	FDEF	
C=C1C(=O)[C@@]23C(=O)O[C@@H]4CCC(C)(C)[C@@H]5[C@H](O)OC[C@@]54[C@H]2CC[C@H]1[C@@H]3O	2356567953	CTIGXMGFKDJDRU-CHOIHHBPSA-N	362.422	1.195	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@@H](O)[C@H]3[C@@](C)(O)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356598065	DJRGCAIZVJJQNU-SGPSVCNZSA-N	362.422	1.670	30	1	FDEF	
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](OC(=O)C=C(C)CO)C[C@H]12	2356604150	VKUGPCLLDRDZLP-NUTUMTGBSA-N	360.406	1.448	30	1	FDEF	
C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@H]2O)[C@]3(C[C@]5(O)[C@H]67)[C@@H]1OC(C)=O	299865160	NLAFZMYYQFKZIZ-GRQSXPAISA-N	371.477	1.684	30	1	FDEF	
O/N=C1\CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169365364	VSMZDSHOLWUWRG-UIAQOMKHSA-N	356.422	1.787	30	1	FDEF	
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](C)C(=O)NO)cc1	10450305	JRCGNOYYZQLNTH-CYBMUJFWSA-N	364.423	1.780	30	1	FDEF	
CCCC=CC=CC(O)=C1C(=O)[C@H](C[C@@](O)(C(=O)O)C(C)C)N(C)C1=O	2356479814	FQSWTHMMNDRFAI-DJJJIMSYSA-N	365.426	1.983	30	1	FDEF	
CC(=CC(=O)O)[C@@H]1O[C@]1(C)C[C@H](C)CCCC[C@@H](O)[C@@H](CO)C(=O)O	2356858823	TWWDMRGKSOWAIT-RCWIPLSNSA-N	358.431	1.815	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)CC[C@H]3O[C@]3(C)[C@@H](O)[C@H](OC(=O)C(C)C)[C@@H]12	238735050	NRPGUDNCWXEGHR-UHQWAGFWSA-N	350.411	1.911	30	1	FDEF	
C=C1[C@H](O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@H]3C(=O)O	257548894	TVHWJBUVLOSPPI-NGUOFNQMSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
Cc1ncc(CO)c(/C=N/CC/N=C/c2c(CO)cnc(C)c2O)c1O	1660306	SBOKHINXWWAZAH-OKXCLTPOSA-N	358.398	1.027	30	1	FDEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2ccc(Br)cn2)C1	1857591475	PNIPGJJCIHPIOP-LBFZPMSMSA-N	356.220	1.991	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)C=CC)[C@@H]12)O3	2356542201	NPSUXZBHOYXHTA-XNWVLMOPSA-N	360.362	1.136	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(=O)C(C)C)[C@@H](O)C[C@H]12	2356679117	GZIMGDQFKSRIPK-IXDOHACOSA-N	350.411	1.673	30	1	FDEF	
O=C(CCCCCNC(=O)NC(=O)c1ccc(Br)cc1)NO	49034920	RVWKGSCHYRXCNC-UHFFFAOYSA-N	372.219	1.954	30	1	FDEF	
CNc1nc(C)nc(N2CCC(C(=O)NCc3ccccc3C#N)CC2)n1	96271652	SDLHNHJUCRBYLP-UHFFFAOYSA-N	365.441	1.626	30	1	FDEF	
C[C@]12CC[C@](O)(C#Cc3ccc4c(c3)-c3nc(C(N)=O)cn3CCO4)[C@H]1O2	261075942	AXBSFVMHABHIGE-SLFFLAALSA-N	365.389	1.075	30	1	FDEF	
COC(=O)[C@H](C)NC(=O)CSC1=C(OC)C(=O)c2ccccc2C1=O	299840859	ZQBRLZFIOGHFNU-VIFPVBQESA-N	363.391	1.335	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCC=C(CO)C[C@H]2OC(=O)C(=C)[C@@H]12	2356653679	HWLLDIMNUIOXAQ-DZUCGIPZSA-N	350.411	1.673	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@H](CO)CCC/C(CO)=C\[C@H]2OC(=O)C(=C)[C@@H]21	36375096	RJHSXEZOOUJAQE-MKFCPFKISA-N	350.411	1.673	30	1	FDEF	
COc1ccc(C[C@@]23CC4(C=CC(=O)C=C4)O[C@@]2(O)N(C)C(=N)N3C)cc1	14713747	OTJDSGHXHAJPCB-WOJBJXKFSA-N	369.421	1.289	30	1	FDEF	biogenic
COC(=O)CNc1ncc(C#Cc2ccc(C[C@@H](C)NC(C)=O)cc2)cn1	142358890	VXHVZZNNFBZWFC-CQSZACIVSA-N	366.421	1.528	30	1	FDEF	
CCN(CCCn1cc[n+](C)c1/C=N/O)S(=O)(=O)c1ccccc1	28768592	OPQOBMLSKYAIJZ-UHFFFAOYSA-O	351.452	1.222	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]2C=CC(=O)[C@]21C	2356442068	NOASRRBRAULRFQ-QFOLUHBQSA-N	362.422	1.814	30	1	FDEF	
C=C([C@H](O)C=C[C@](C)(O)CO)[C@@H]1CC(O)(O)[C@@]2(C)[C@H]1[C@H]1[C@@H](C)CC[C@H]12	2356638127	SBXPDXWPFXUSCT-GXXXWMGQSA-N	352.471	1.202	30	1	FDEF	
O=C1C(O)=C(c2ccc(O)cc2)C(=O)C2=C1c1ccc(O)cc1[C@@]2(O)CO	238746254	AAEDGQBSNHENEM-FQEVSTJZSA-N	366.325	1.166	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](C[C@H]12)C(=C)[C@H](O)[C@H](OC(=O)CC(C)C)[C@@H]3O	238772602	GVGNAPSJGYJJOJ-JGPFZEMNSA-N	364.438	1.750	30	1	FDEF	
CC1=CCC[C@H]2[C@]1(C)C(=O)[C@@H](O)[C@H](C)[C@@]2(C)C[C@H]1O[C@@H](O)[C@H](O)[C@]12CO2	238744030	BHDYBYAEPPUJEJ-NDEYGXKGSA-N	366.454	1.172	30	1	FDEF	
C=CCc1cccc2nc(-c3cccc(S(=O)(=O)NCC(N)=O)c3)[nH]c12	586936780	UYIFMRQYJQNXNG-UHFFFAOYSA-N	370.434	1.722	30	1	FDEF	
C=C1C(=O)[C@]23[C@H](O)[C@@H](O)[C@H]1C[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1C[C@H]3O	28651453	AEVJUXOVPDPKGQ-JFJWUTIJSA-N	350.455	1.039	30	1	FDEF	
COc1c(N2C(=O)[C@@H]3[C@H](O)CCN3C2=O)ccc(C#N)c1C(F)(F)F	28704401	HNLRGNVQQIQFGA-KOLCDFICSA-N	355.272	1.487	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)C=C[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@H]12	2356604550	ZFTOTPYSZYPRPQ-NFYRJLKCSA-N	350.411	1.958	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](C)(O)[C@@H]1C[C@@H]3O[C@@]3(C)[C@H]21	2356691074	WRQBJIKCDFWQPS-ZMUOUMNWSA-N	362.422	1.911	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	238786466	APOGLVUGPAVNAP-ASEPGZPCSA-N	362.422	1.982	30	1	FDEF	
CNc1cc(Nc2cnc(C#N)c(O[C@@H]3CCNC3)n2)ncc1C(=O)OC	95560216	RPKFIDRFOABFMW-SNVBAGLBSA-N	369.385	1.056	30	1	FDEF	
COc1cc2c(cc1OC)[C@@]13C[C@@H](OC)C=C[C@@]14O[C@H]4C(=O)N3CCC2	15217683	POQQNJBRHJXAIN-SIXJUCDHSA-N	357.406	1.800	30	1	FDEF	biogenic,in-vitro
CC(=CC(=O)O)[C@@H]1O[C@]1(C)C[C@H](C)CCCC[C@@H](O)[C@H](CO)C(=O)O	2356858825	TWWDMRGKSOWAIT-WPSUVKELSA-N	358.431	1.815	30	1	FDEF	
CC(=O)OC[C@]12CC/C=C(\C)C(=O)C[C@]3(C[C@H]1O2)O[C@]3(C)COC(C)=O	36434452	AMWPKNFYPSSNCJ-MNAZYNBUSA-N	366.410	1.867	30	1	FDEF	
CC(C)[C@@H](O)C[C@H]1O[C@]1(C)C(=O)[C@@H](C)[C@@H]1CC[C@H](C)[C@H](O)CC(=O)O1	85598440	DFXGSTPVTKDVPD-PTFVMZFFSA-N	356.459	1.849	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@](O)(C[C@@H]2O)/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21	4098231	PKPVGZROZJWCTE-GIKWLFIVSA-N	364.394	1.151	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(=C)[C@]1(O)C=C[C@@](C)(O)[C@@H]21	2356574408	ZAUUUXKGZYJFFX-QETMQDACSA-N	360.406	1.590	30	1	FDEF	
COC(=O)C1=CO[C@@H](C)[C@@H](C=O)[C@@H]1CC(=O)OCCc1ccc(O)cc1	85996869	HBYWSTUEWLEPMS-VBNZEHGJSA-N	362.378	1.775	30	1	FDEF	
C=C1C[C@@]23C[C@@H]1CC[C@@H]2[C@]12COC(=O)[C@](C)([C@H]1[C@@H]3C(=O)O)[C@@H](O)[C@@H](O)C2	238738750	VULBVRDXWYKFMW-AWAJRECOSA-N	362.422	1.355	30	1	FDEF	
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)C	95726594	HFIRZKUFFXEASU-YZVOILCLSA-N	371.481	1.625	30	1	FDEF	
O=C(NO)c1cnc(NC2(c3cc(F)ccc3F)CCOCC2)nc1	1772582986	VKMNSCQNZDAKRB-UHFFFAOYSA-N	350.325	1.992	30	1	FDEF	
C=CCOC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1cc(OC)ccc1OC	13123650	YNHDZVNYFQFYPC-OAHLLOKOSA-N	357.370	1.708	30	3	FDEF	
CC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)[C@H]2C=C(CO)[C@@H](O)C[C@@H]21	14612334	SAUXNHFIRMCZCG-DRZSPHRISA-N	372.373	1.455	30	1	FDEF	in-vitro
N#Cc1nc(N2CCOCC2)nc(N(Cc2cnccn2)C2CCCC2)n1	1857551738	KASALZHQLXUWIF-UHFFFAOYSA-N	366.429	1.319	30	1	FDEF	
COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)c2ccc(C#N)cc2)cc1	2356571722	ABLKNHNSIPMDCZ-CADBVGFASA-N	352.390	1.575	30	1	FDEF	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C[C@H](O)[C@@]43C)[C@H]1CC[C@H]2C(=O)CO	2356684788	YAHNLJYKDPTSTN-RDXDTJKASA-N	362.466	1.638	30	1	FDEF	
CC1(C)[C@H]2CC[C@@]3(CO3)[C@@H](CC=C(CO)[C@H](O)CO)[C@@]2(C)CC[C@H]1O	2356725056	HRMHMCUCLIJENU-WRPXMVFYSA-N	354.487	1.631	30	1	FDEF	
C=C(CC(=O)O[C@H]1C[C@H]2[C@H](OC(=O)C=C(C)C)C[C@@H](C1)N2C)C(=O)OC	139121644	SVGZLNFUGDVZCD-LVQVYYBASA-N	365.426	1.762	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@@H](O)CC(=O)[C@]3(C)[C@@H](OC(=O)/C(C)=C/C)[C@H]12	238778603	OUCLBKPZGHAPKI-MXZKIDPZSA-N	362.422	1.958	30	1	FDEF	
CC(C)CC(=O)O[C@H]1C[C@]2(CO2)[C@@H](O)[C@@H](O)[C@@]2(C)CC[C@@](O)(C(C)C)[C@H]12	238777463	KFPNPVSAIQCGEQ-OVGJJSINSA-N	370.486	1.642	30	1	FDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H](O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@@H]12	238752064	XFSMVWORCYOJMO-GWZPNUFXSA-N	350.411	1.504	30	1	FDEF	
C/C(=C\CO)C(=O)O[C@H]1C(=O)C(CO)=C[C@H](OC(=O)C(C)C)[C@@H]1C(C)C	14813615	ZMPZMFMVZHHOFG-DCOZAKAFSA-N	368.426	1.178	30	1	FDEF	
N#Cc1ccc(S(=O)(=O)N[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@H]2O)cc1	2356286649	JYNMSZBKNFVNAK-BSDSXHPESA-N	358.419	1.114	30	1	FDEF	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@@H]1O[C@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@@]12CO2	2356703660	OMBCNOXJYCTBAT-GFAGPORBSA-N	366.410	1.125	30	1	FDEF	
C#CCOc1cc(-n2nnc3c(cnn3CC=C)c2=O)c(F)cc1Cl	98084768	FICZFFRKIJGBBR-UHFFFAOYSA-N	359.748	1.968	30	1	FDEF	
C[n+]1c(-c2ccc(/C=N/N[C@H]3N=NC(=S)N3N)cc2)cn2ccccc21	299818166	WUKYOFGGEKSJQU-JJLFXSABSA-N	365.446	1.564	30	1	FDEF	
Cn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1CO	587880849	BBSMGKDQHWFRKW-UHFFFAOYSA-N	352.221	1.930	30	1	FDEF	
CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1[C@H]2CCC[C@H]1C[C@H](C(N)=O)C2	100065599	HYHSWNNFVLLHEA-JKQORVJESA-N	370.453	1.907	30	1	FDEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@H](C2=CC(=CC(C)(C)O)OC2=O)[C@@H]1CO	2356451784	QYSAEOBDCOBHDU-IWQSFCKSSA-N	364.438	1.608	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C[C@@](O)(C2=O)[C@@H](C)[C@H](O)C1=O	2356793483	HGTZSYRRZZRPDD-BNZAMSTISA-N	360.406	1.411	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)[C@@H](OC(=O)C=C(C)C)[C@H]12	238737971	FNCRIPHJHYSUDP-DYXDODKQSA-N	364.438	1.750	30	1	FDEF	
CNC(=O)c1cnc(-n2ncc3cc(C#N)c(N)nc32)cc1NC(C)C	1772609159	PQVIAUWKCYWRRR-UHFFFAOYSA-N	350.386	1.449	30	1	FDEF	
COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@H]1c1ccc(C#N)cc1	13125870	KYLPTXKKDNOXGZ-INIZCTEOSA-N	357.366	1.936	30	3	FDEF	
C=C(CO)C(=O)O[C@@H]1CC(C)=CCCC(CO)=C[C@@H]2OC(=O)[C@@H](C)[C@@H]21	2356464089	WSRGRZRMKSTDQJ-PQEBFOHHSA-N	350.411	1.673	30	1	FDEF	
CCCCC[C@@H]1OC2=C(C(=O)N3C(C(=O)O)=CSC[C@@H]23)C(=O)[C@]1(C)O	2356469900	GLOXYNJNKIDEIR-LTHLMHMASA-N	367.423	1.423	30	1	FDEF	
CCCCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO	45339734	AOIMNHYQILMKAB-LPQFERQCSA-N	361.442	1.777	30	1	FDEF	in-vivo
Cc1ccc2nc(C)n(NC(=O)c3sc(N)c(C#N)c3N)c(=O)c2c1	84725863	DVNCGHUWMMAACC-UHFFFAOYSA-N	354.395	1.495	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3[C@@H](C(=O)O)CCC[C@]3(C)C[C@H](OC(=O)[C@@H](C)CO)[C@@H]12	238763250	ZYPQLDIAHGXUMC-OQMBGMSTSA-N	366.410	1.535	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@H](C1)[C@H](c1ccc(C#CCC(C)C)cc1)[C@@H]2CO	95795002	JEIGSWUEAJXIOX-DXIQSLLYSA-N	368.477	1.992	30	1	FDEF	
O=C(C[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)C(=O)O)NO	29545802	LOZHIAIAXILPEC-IAGOWNOFSA-N	370.405	1.553	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@@H]12	2356613606	RRILSSWTIAVLMG-KIXKJIOVSA-N	364.394	1.090	30	1	FDEF	
CC1=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)C(=O)C=C[C@@]2(C)[C@@H](O)CC1	2356678552	KSLRSRWDGAZABQ-HOCISSTHSA-N	362.422	1.299	30	1	FDEF	
O=C1C=CC=C/C1=C1\N=C(NCCN2CCOCC2)c2ccccc2N1	100457179	RHXFAMLRFSPTDN-CAPFRKAQSA-N	350.422	1.687	30	3	FDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CCCC(C)(C)[C@H]1C[C@H]3O	59046364	KULWEPZCKNERAS-XZSSXRBVSA-N	350.455	1.038	30	1	FDEF	biogenic,in-vitro
C=C1[C@H](O)[C@H](OC(=O)CC(C)C)[C@@H](O)[C@]2(C)C[C@H]3OC(=O)C(=C)[C@H]3C[C@H]12	2356561528	GVGNAPSJGYJJOJ-DSMBEFATSA-N	364.438	1.750	30	1	FDEF	
CC(=CCO)C(=O)O[C@@H]1C(=O)C(CO)=C[C@H](OC(=O)C(C)C)[C@@H]1C(C)C	2356585696	ZMPZMFMVZHHOFG-ZOBUZTSGSA-N	368.426	1.178	30	1	FDEF	
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)nc(CCCN)cc21	49088183	RSPNZJWTRZTYCY-UHFFFAOYSA-N	369.429	1.097	30	1	FDEF	
COc1cccc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)c1	43076281	ZCOLAHOWUNFNEO-MRXNPFEDSA-N	371.441	1.041	30	1	FDEF	
CC1=C[C@]23OC[C@](CC/C(=C/CO)CO)([C@H](C)C[C@@H]2O)[C@H]3CCC1=O	85803106	MXHJVDISAUVZFS-CXZDLGSPSA-N	350.455	1.759	30	1	FDEF	biogenic,in-vitro
C=CCn1c(=O)c(NCc2ccc(NC(C)=O)cc2)c2n(c1=O)[C@@H](C)CN2	82210727	OZBUVOSAPKUJSQ-LBPRGKRZSA-N	369.425	1.753	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\CO)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@H]12	238733214	WYVBLVKLUBGQFO-ITWOXSLESA-N	362.422	1.982	30	1	FDEF	
C/C(=N\OCCO)c1ccc2nnc(Cc3ccc4ncccc4c3)n2n1	96170351	HNGUTOGRMJWZRC-ZMOGYAJESA-N	362.393	1.996	30	1	FDEF	
Oc1ccc2c3c1O[C@@H]1[C@]34CCN(CC3CC3)[C@@H](C2)[C@@]4(O)CC[C@@]12CO2	100665388	IOCPLHBVEWTIOU-JDCPMNFLSA-N	355.434	1.725	30	1	FDEF	
COC1=CC(=O)C[C@@](C)(O)[C@@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O	2356494946	YDKPJFXWSXNUCX-IAGOWNOFSA-N	368.769	1.925	30	1	FDEF	
C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)[C@]3(C[C@H]2[C@]1(C)O)C[C@]3(C)O	238741483	ZWUUTIVQKDYBSR-UGHWEJMCSA-N	366.454	1.747	30	1	FDEF	
CNC(=O)c1cc(CNC(=O)CCCCCC(=O)NO)nc2ccccc12	473090713	OYUNUWSNSKJXTP-UHFFFAOYSA-N	372.425	1.667	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1\C(=O)OC[C@@H]1O	13813157	BOJKULTULYSRAS-CSAZHXRSSA-N	350.455	1.963	30	1	FDEF	
N#Cc1ccccc1N1C[C@H]2[C@H](NCC(=O)N3C[C@@H](F)C[C@H]3C#N)[C@H]2C1	101180569	RDCOILYSFOFPMK-XHWCBRGXSA-N	353.401	1.045	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@H](C)CCCO)[C@@H](O)[C@@H]12	2356533781	SLCSQFRHNQJIOD-QQDQCYIDSA-N	352.427	1.753	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@@](C)(O3)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12	238774360	VNWWYHVDLJUYFM-AAZLJUOMSA-N	362.378	1.215	30	1	FDEF	
CCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC)[C@H](F)C(=O)NO	13587651	GTUQMYSDRHGIKS-RDBSUJKOSA-N	359.442	1.544	30	1	FDEF	
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@H](CCS)C(=O)O	13739935	ZAZHOWDUYZHMOK-ZBFHGGJFSA-N	366.483	1.649	30	1	FDEF	
Cc1c(C#N)c(O)nc(O)c1/C=N/c1ccc(S(=O)(=O)CCO)cc1	13126178	HKABCQMQTDLXGX-GIJQJNRQSA-N	361.379	1.190	30	1	FDEF	
O=C(NO)[C@H]1COC(c2ccc(COc3cccc([N+](=O)[O-])c3)cc2)=N1	13474893	PSICPJYPYQRIGO-OAHLLOKOSA-N	357.322	1.825	30	1	FDEF	
O=C(NO)c1cnc(N2C[C@H]3[C@H](Nc4ccc5ccccc5n4)[C@H]3C2)nc1	101929266	ZHYWBQIDWBAPRN-HALDLXJZSA-N	362.393	1.691	30	1	FDEF	
CN1N=C(O[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@]2(C)O)[C@@H]2C[C@@H]2C1=O	27439076	AOIMJPBSLSNZMU-VAOGDNLBSA-N	355.394	1.960	30	1	FDEF	
CNC(=O)c1ccc([C@]2(O)CCN(c3ccc(C#N)c(F)c3)[C@H]2C)cn1	68151538	OKEFCPLFHOVMQE-BUXKBTBVSA-N	354.385	1.938	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C[C@H]12)C(COC(=O)C(C)=CC)=C[C@H](O)[C@@H](O)[C@H]3C	2356543828	YVDBKTVQNUZVLM-LHFCKMJTSA-N	362.422	1.672	30	1	FDEF	
CCCCCC=CC1=C(CO)C(=O)C[C@@](O)(CC=C(C)C(=O)O)[C@@H]1O	2356595823	URCJGSIEVALIMC-MJGOQNOKSA-N	352.427	1.898	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)CC(C)C)[C@]3(CO)C[C@H]12	2356646727	NEXYYLNXGUSIGP-ROYMAJFOSA-N	366.454	1.832	30	1	FDEF	
C=CCNC(=S)N1C[C@@H]([C@@H](C)OC(=O)NCCc2ccccc2)C1=O	95594264	BWIYXBUQTNWHMK-HIFRSBDPSA-N	361.467	1.863	30	1	FDEF	
CO/N=C1\CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	146159046	VWOIFQZBOVNOIX-BVWAYDTPSA-N	370.449	1.959	30	1	FDEF	
CC1=C(C(=O)OCCOCCS)[C@@H](c2cccc(O)c2)NC(=S)N1	28827168	RLERWPRZYYGOAA-CQSZACIVSA-N	368.480	1.675	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]1(CO)CCCC(C)(C)[C@H]1C[C@H]3O	38618919	CCHGBDLHPVHECV-MUOUXMPNSA-N	350.455	1.039	30	1	FDEF	biogenic,in-vitro
C=C(C)[C@@H](O)CC/C(C)=C/CN(CCC[C@H](C(=O)O)[N+](C)(C)C)C(=N)N	211540570	AKACXVQTFMNJJA-ZBBFWBNCSA-O	369.530	1.785	30	1	FDEF	
N#C/N=C(\NCCCN1CCN(c2ccccc2C#N)CC1)c1ccncc1	49112924	MHPWJCQXRJVFIR-UHFFFAOYSA-N	373.464	1.983	30	1	FDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(S(C)(=O)=O)cc3[nH]2)C1=O	587038011	BSPVONWOMFOGQB-LBPRGKRZSA-N	365.436	1.759	30	1	FDEF	
CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCS)C(=O)O	13739934	ZAZHOWDUYZHMOK-HOCLYGCPSA-N	366.483	1.649	30	1	FDEF	
C=C1C[C@H](OC(=O)C(=CCO)CO)[C@@H]2[C@H](C=C(C)[C@@H]3C[C@H]13)OC(=O)[C@@H]2C	2356636785	UTGJUGKMVUPHSS-DOTURHINSA-N	362.422	1.529	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)[C@@H](O)C/C=C(\COC(=O)/C(C)=C/C)C[C@H](O)[C@H]12	238761723	BOJZVKSJTQHEHG-VOLQMSBNSA-N	362.422	1.982	30	1	FDEF	
COc1ccc2c(c1)n(O)c(C#N)c(NC(=O)c1ccc([N+](=O)[O-])o1)[n+]2=O	377845815	UYJINTWWYHJZQX-UHFFFAOYSA-O	372.273	1.427	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@@H](OC(=O)C=C(CO)CO)[C@H]12	2356338260	RMMGFKYHPDHKHL-LMMKCTJWSA-N	362.422	1.984	30	1	FDEF	
CC(=O)O[C@@H]1C[C@]23O[C@@H]2C2=C(C(=O)CC(C)(C)O2)[C@@H](O)[C@@H]3OC1(C)C	2356518462	QTHPDXJRVSEFDY-FXBUUWJESA-N	352.383	1.020	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(COC(=O)/C(C)=C/CO)=C/[C@@H](O)[C@H]12	238780683	KJJWPGMBKPQMMD-ZQWFNILGSA-N	362.422	1.984	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H](OC(C)=O)C3=C(COC(C)=O)C(=O)O[C@@H]3[C@@H]12	238732471	FTPSTBSYEVZNTA-RIFUYLIYSA-N	364.394	1.440	30	1	FDEF	
CC#CCn1cc(-c2nc3c(=O)n(CCC)c(=O)n(CCC)c3[nH]2)cn1	1772638710	XMUWSEDPMFHFQP-UHFFFAOYSA-N	354.414	1.593	30	1	FDEF	
C=C1C[C@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)CCC1=O	13338096	TXDXTWAWXLMXOQ-CFMJQPPZSA-N	362.378	1.959	30	1	FDEF	
CNC(=N)N1C=CC[C@]2(C1)[C@H]1CC[C@H](C)[C@@]23C[C@@](O)(C=O)C(C(=O)O)=C3C1	2356352105	MTGUWSDQQBSFTJ-YDIRCUSSSA-N	373.453	1.497	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	101633775	WQBVXCQSQYBGGT-PTWQLLKMSA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C[C@H]12)C(COC(=O)C(C)=CC)=C[C@H](O)[C@H](O)[C@H]3C	2356543827	YVDBKTVQNUZVLM-JYRGBDFSSA-N	362.422	1.672	30	1	FDEF	
C[C@@H]1C[C@@H]2OC(=O)[C@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@@]3(O)[C@]1(C)CO1	2356693219	CDLFKJLFYKQREE-VYZGCSHASA-N	364.394	1.082	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)C(=C)[C@H]12)CO[C@H]3O	30726929	ZGXVZQZFVYSUDU-ULYHCOEVSA-N	362.378	1.169	30	1	FDEF	in-vitro
N#Cc1ccccc1OC[C@@H](O)CNCCCC(=O)Nc1ccc(F)nc1	84597099	BLKDPJDRWLQIMU-INIZCTEOSA-N	372.400	1.841	30	1	FDEF	
NC(=S)N/N=C1\CCS(=O)(=O)c2ccc(OC(F)(F)F)cc21	84728558	OMCOXXNCOZOYPR-LZYBPNLTSA-N	353.347	1.300	30	1	FDEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)C2=CC(=O)[C@](C)(O2)[C@H]1O	15159017	JZTMCIZAHSKJKM-WIRMNOHTSA-N	360.362	1.135	30	1	FDEF	
CN(C)CC(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1CO	95896026	DHQVUVXQKYPOOQ-RZUBCFFCSA-N	365.477	1.969	30	1	FDEF	
COc1cccc2c1O[C@@H]1C=C(OC[C@H]3CO3)C=C(OC[C@@H]3CO3)[C@@H]1C2=O	169291590	CYLZUXMOTXTDLO-UHIXZJCNSA-N	372.373	1.867	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1[C@H](O)C(=C)C2=CC(=O)[C@@](C)(C[C@H]3OC(=O)C(=C)[C@@H]13)O2	2356432542	DTBCAXUURQBSJO-KZYVRXGSSA-N	360.362	1.135	30	1	FDEF	
O=C(/C=C/c1ccc2c(c1)C(=O)N(Cc1ccc(CO)cc1)C2=O)NO	28526429	WEVRMXIZWPUVEH-SOFGYWHQSA-N	352.346	1.494	30	1	FDEF	
C[C@H](/C=C/c1ccccc1)N1CCN(c2ncc(C(=O)NO)cn2)CC1	35979557	JMUDLVWSKDYNSZ-MVGZEHJDSA-N	353.426	1.820	30	1	FDEF	
CC(C)C1=C(O)C(=O)C2=C(C1=O)[C@H](O)[C@@H]1OC(=O)[C@@]3(C)CC=CC(=C2)[C@@H]13	85579692	UJZKICMAGUFXSG-NTCOEUGSSA-N	356.374	1.712	30	1	FDEF	biogenic
C=CCOc1ccccc1OC[C@H](O)CNCCNC(=O)c1ccco1	29220717	MHUWDPIAAHULOE-OAHLLOKOSA-N	360.410	1.604	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(=O)C(C)C)CCC=C(CO)[C@@H](O)C[C@@H]12	2356719243	RVKFWBVDFTVESX-YESZJQIVSA-N	350.411	1.673	30	1	FDEF	
C[C@](CCc1ccc(-c2ccccc2)[nH]c1=O)(C(=O)NO)S(C)(=O)=O	84635182	CKEQZXHJWUBTAP-KRWDZBQOSA-N	364.423	1.283	30	1	FDEF	
C=C1[C@@H](OC(C)=O)C[C@@H]2[C@@H](/C=C(\C)[C@@H](OC(C)=O)C[C@H]1O)OC(=O)[C@H]2C	238777553	VMFZQKTXDRFQMA-PQSDEHBYSA-N	366.410	1.685	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)[C@@]3(O)CC[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	238780204	SSPTWKWBHXIOBY-JCYRDZOVSA-N	366.410	1.232	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(C)=C/CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2[C@H](C)C(=O)C[C@@H]12	238756582	DLQODZPFIGJMPC-AKTUMZRYSA-N	360.406	1.736	30	1	FDEF	
C=C1C[C@@H](OC(=O)C2=C[C@H](O)OC2)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(/C)[C@@H]2C[C@H]12	523041555	LLSFCQJEAXYIHK-ABIRJEGLSA-N	358.390	1.813	30	1	FDEF	biogenic
CN(C)C(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1	13586294	APCZORVVDYPETN-UHFFFAOYSA-N	371.470	1.953	30	1	FDEF	
N#Cc1ccc(F)cc1Cn1c(N2CCC[C@@H](N)C2)nc2[nH]ccc2c1=O	1857633480	POMOIZQMYVMTND-OAHLLOKOSA-N	366.400	1.711	30	1	FDEF	
CS(=O)(=O)N1CCC[C@@]2(CCN(C(=O)Nc3cccc(C#N)c3)C2)C1	3955959	JQFZVUIFGHPXOM-KRWDZBQOSA-N	362.455	1.838	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)[C@@H](C)CO)[C@H]12	2356460436	VOOFFTMORIBISQ-SJWGOKEGSA-N	350.411	1.673	30	1	FDEF	
CC(C)=CCCC(C)=CCC1=C(N)C(=O)C2=C(NCCS2(=O)=O)C1=O	2356660083	DJHHKWSCPIBQME-UHFFFAOYSA-N	364.467	1.663	30	1	FDEF	
C=C[C@](C)(CCC=C(C)C)O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356726878	ZJOOXZAWYJUGCE-UCIFAOBLSA-N	358.431	1.065	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	85689674	BAIHGBNYLVDYFA-SSBCRWGCSA-N	360.406	1.688	30	1	FDEF	
O=S(=O)(c1ccc2nc(C#Cc3ccccc3)[nH]c2c1)N1CCOCC1	587953048	FGQKPNAPBQJFSO-UHFFFAOYSA-N	367.430	1.984	30	1	FDEF	
C/C(=N\NC(=S)NNC(=S)NC(=O)c1ccccc1)c1ccccn1	13650654	MWPBLAZQHREMNI-YBFXNURJSA-N	372.479	1.489	30	1	FDEF	
CO[P@](C)(=O)NCCNc1nonc1C(=NO)Nc1ccc(F)cc1	1857579699	VLXLCUGXRJWJFB-VWLOTQADSA-N	372.297	1.927	30	1	FDEF	
C[C@@H]1C(O)=C2C(=O)N[C@H](Cc3ccc(cc3)OC[C@H]3O[C@@H]3CC[C@@H]1O)C2=O	1857742482	VTJGYKOVEXOBKN-YRSMIWHRSA-N	373.405	1.046	30	1	FDEF	
O=C1C=C[C@@]2([N+](=O)[O-])[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	100820036	JXCTWWBMCITXIY-XWPNQZOQSA-N	368.389	1.586	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@]1(C)OC(=O)C[C@H]1[C@H]2C(C)=O	2356487307	WMRHTMJUMYKGEN-JAFSIHDCSA-N	364.394	1.583	30	1	FDEF	
C#CCn1cc(C[C@@H]2NC(=O)[C@@H](C[C@H](C)CO)N(C)C2=O)c2ccccc21	2356850117	POHLLCULQOXXAR-UCLAIMLFSA-N	367.449	1.161	30	1	FDEF	
C=C1[C@@H]2CC[C@@H]3[C@@H](O)[C@@]2(C[C@@H](O)[C@@]2(O)[C@H]1CC(=O)C2(C)C)C[C@@]3(C)O	238733028	RJCSAHDJAYOTDL-SDTMKNPLSA-N	350.455	1.182	30	1	FDEF	
CC1=C/C(=N\Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)C(=O)C=C1	104009550	YYCLCIYUULDYNP-KNTRCKAVSA-N	361.423	1.561	30	3	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CC[C@@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	104371612	GAQSCLQIDHHPEE-VBLAZOFSSA-N	362.422	1.499	30	1	FDEF	in-man
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@H](CO)[C@H]1CC=C(C)[C@@H]21	2356598320	MGYURKWOULUIOM-WJQMWINMSA-N	362.422	1.529	30	1	FDEF	
CC(=O)O[C@@H]1CCC(C)(C)[C@@]2(O)[C@H]1C[C@@H]1CC3=C(CCO3)C(=O)[C@H]1[C@H]2O	2356708407	OWCKWTKVAJBXMP-QVBROEMOSA-N	364.438	1.730	30	1	FDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C[C@H](O)[C@@H]1C(=O)OC[C@H]1O	35814538	NLYQWYLWLQBMPF-AWAUATEUSA-N	368.470	1.013	30	1	FDEF	
COc1cc(C(=O)NOCCCCCC(=O)NO)cc(OC)c1OC	1911582776	WSFZAZKSARVIJQ-UHFFFAOYSA-N	356.375	1.440	30	1	FDEF	
O=C1/C(=C/c2ccco2)[C@@H](CO)[n+]2cc(O)c(Cc3ccco3)c(CO)c21	1642676396	BFQFXTWPQPWBJK-YBYKNVHQSA-O	368.365	1.762	30	1	FDEF	
C=C1C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@@H]3[C@@H](OC(=O)C(C)=CC)[C@H]1O)O2	2356399499	XFJPQXBCMLVNGW-UFEHZTMNSA-N	374.389	1.525	30	1	FDEF	
COC(=O)C(=CC[C@@H]1[C@]2(C)CC[C@H](O)C(C)(C)[C@@H]2C[C@@H](O)[C@]12CO2)CO	2356726325	XYHCJXYSOARMLR-YSBNHYEQSA-N	368.470	1.421	30	1	FDEF	
CCc1nnc(NC(=O)CSC2=NN/C(=C3/C=CC=CC3=O)O2)s1	137232758	NOWOUYUDFBRFJI-XYOKQWHBSA-N	363.424	1.570	30	3	FDEF	
C=C1C(=O)O[C@H]2/C=C(\CO)C3=CC(=O)[C@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	238761957	BMVJFNLJSZHNNS-CHJMRWHISA-N	374.389	1.527	30	1	FDEF	
N#Cc1cccc(CN[C@@H]2CO[C@@H](CNC(=O)c3cccs3)[C@H]2O)c1	2356300323	HBEWIKYEFZPBNE-VYDXJSESSA-N	357.435	1.268	30	1	FDEF	
CC(=O)N[C@H](C(=O)O[C@@H](C=CC=CC=CC(=O)O)[C@]1(C)CO1)C(C)C	2356696715	MYMXUMFGSHXOJY-ZVZYQTTQSA-N	351.399	1.601	30	1	FDEF	
NC(=O)c1nc2c(s1)[C@H](O)COc1ccc(C#CC3(O)CCCC3)cc1-2	219505288	CERZBOICKDMQMQ-CYBMUJFWSA-N	370.430	1.991	30	1	FDEF	
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]4(C)[C@@H]3[C@@H](O)[C@H]2O)[C@@H]1O	238746456	MJQRFVGJHSEJDR-IKSMEAJRSA-N	350.455	1.953	30	1	FDEF	
COc1cc([C@H](C)C#Cc2c(C)nc(N)nc2N)cc(N2CCNCC2)c1	299853180	GVEYXGXQOWEQFF-CYBMUJFWSA-N	366.469	1.523	30	1	FDEF	
C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@@]12[C@@H](O)O[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	653733666	CDHUCTWJQVFJAT-XBMUPUAZSA-N	362.422	1.543	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC(=O)C3=C(C)[C@@H](OC(=O)C=C(C)C)[C@H](O)[C@@H]12	13338552	XPHNMGLTCJTAMO-AIHBUXEESA-N	358.390	1.798	30	1	FDEF	
C=C1C[C@]2(CC[C@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@@H]2O6)OC1=O	169295534	MVSABGMEQVNJCP-ATUYUNQRSA-N	369.417	1.418	30	1	FDEF	
Cc1ccc2n(c1)cc(COc1ccc(/C=N/NC3=NCCN3)cc1)[n+]2C	26825721	NOEABLFFHKZFPO-FOKLQQMPSA-N	363.445	1.534	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C=C2CC[C@@H]3O[C@@]3(C[C@@H]3OC(=O)C(=C)[C@H]31)[C@@H](O)OC2	2356477816	JESBWCSVEJQENS-NGBKTWDBSA-N	362.378	1.169	30	1	FDEF	
C=C1CC[C@H](OC(=O)CC(C)C)[C@]2(C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O	2356603101	YCYCGQNRCSCZAZ-DMSANEILSA-N	366.454	1.974	30	1	FDEF	
C=C1C(=O)[C@]23[C@@H](O)[C@@H]1C[C@H](O)[C@H]2[C@@]12CCC[C@@](C)(COC1)[C@H]2C[C@H]3OC	504581606	RLKBGLRQBABHLC-WIFHVPEXSA-N	362.466	1.711	30	1	FDEF	biogenic
C[C@@H]1C[C@@H]1C(=O)N1CCN(c2nc(-c3cnn(C)c3)ncc2C#N)C[C@H]1C	1911580670	ZXXHAWWIMOPNIX-IOASZLSFSA-N	365.441	1.442	30	1	FDEF	
N=C(N/N=C(\C(=O)O)c1ccccc1)N/N=C(\C(=O)O)c1ccccc1	653727861	AOFQWDHOILEBBH-AXPXABNXSA-N	353.338	1.078	30	1	FDEF	
C[C@H](CO)[C@@H]1[C@H](O)[C@H](O)C2=CC3=C(CO)C(=O)CC[C@]3(C)CC[C@@]21C	2356382363	XZPHWDDYNZKGQF-YKWZBALSSA-N	350.455	1.351	30	1	FDEF	
C=C[C@]1(C)CC(=O)[C@@H]2[C@](C)(O1)[C@H](O)[C@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]21C	2356431582	WDJJFDJQYGLZPA-YYTAKNRQSA-N	352.471	1.834	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)O[C@@H]3C[C@H](O)C(C)=C[C@@H](OC(=O)C(C)C)[C@H]12	2356391679	YVMWLPLYOKUAMP-QHJVRGJGSA-N	350.411	1.911	30	1	FDEF	
Cc1cc(S(=O)(=O)N(Cc2cccnc2)[C@H](C)C(=O)NO)ccc1F	219047749	OFKSJKLKSOBXCJ-GFCCVEGCSA-N	367.402	1.614	30	1	FDEF	in-vitro
C=C1C[C@H]2OC(=O)C3=C[C@@H](O)C[C@H]([C@@]14C[C@@H](c1ccoc1)OC4=O)[C@]32CO	33833345	ZAZROHOZFKJEQC-SMNGBEQOSA-N	372.373	1.425	30	1	FDEF	biogenic,in-vitro
C[C@H](/C=C/C(=O)C(=O)O)C(=O)CC[C@H]1C(=O)CC[C@]2(C)[C@@H](O)CC[C@H]12	95920561	PAPYZGVUTPWUFW-WDRCEGBMSA-N	350.411	1.938	30	1	FDEF	in-vitro
CN(C)CC(=O)N1[C@H](C#N)[C@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1CO	95896027	DHQVUVXQKYPOOQ-URVUXULASA-N	365.477	1.969	30	1	FDEF	
CC(C)(CC(=O)N1CCc2ccccc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N	96301005	XIYYLZKLNGSLAJ-PKOBYXMFSA-N	368.481	1.829	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC=C[C@@](C(=O)O)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	257500396	OCSSJFLGODGXOU-DYZJIDMISA-N	360.362	1.121	30	1	FDEF	endogenous,in-man
OC[C@@H]1O[C@H](C(N=Nc2ccccc2)=NNc2ccccc2)[C@@H](O)[C@H]1O	263591036	OCAOTJBGQGWLFR-QAETUUGQSA-N	356.382	1.677	30	3	FDEF	
C=C1C[C@H](OC(=O)C(=C)C)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2O[C@@](O)(C1)C[C@@]2(C)O	2356398763	BKCMNLSBOLXQSO-ZTWNCRQDSA-N	366.410	1.231	30	1	FDEF	
O=c1nc2oc(C#Cc3ccccc3)cc2cn1[C@H]1C[C@H](O)[C@@H](CO)O1	28710387	BUJJMVXWPYEBGO-GVDBMIGSSA-N	352.346	1.030	30	1	FDEF	
C=C1C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2C=C(COC(C)=O)CCC1=O	2356499393	CXIJALUDXZYMQO-BZSNNMDCSA-N	362.378	1.815	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)CC(=O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356643320	OUCLBKPZGHAPKI-YFWPBABVSA-N	362.422	1.958	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C3C(=O)O[C@@H]3[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12	2356660962	WRTAOKRTHZOKQC-QCKUIGGNSA-N	374.389	1.765	30	1	FDEF	
CC(C)[C@@H](CC(=O)NO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	26247114	BVOSNWUHKBINDI-UKRRQHHQSA-N	361.398	1.448	30	1	FDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(S(=O)(=O)O)cc3[nH]2)C1=O	587043116	OKYHSOHIBFBJLW-NSHDSACASA-N	367.408	1.602	30	1	FDEF	
CC(=O)OC[C@@](C)(O)C1=CC(=O)[C@@H]([C@@]2(COC(C)=O)CC[C@@H]3O[C@@]32C)C1	14709722	LTORKLXEGAHTJM-UJCHZGTJSA-N	366.410	1.317	30	1	FDEF	biogenic,in-vitro
COC1=C[C@H](C(=O)NCCNC(C)=O)[C@@]2(C)Cc3ccccc3[C@@H]2CC1=O	66136270	VODMCNXFEHACFM-FVJLSDCUSA-N	370.449	1.704	30	1	FDEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(CO)[C@@H]1CC[C@@]2(O)C(=O)CO	2356657781	TXZGUJHXOGBBMR-QJAIXKHESA-N	362.466	1.783	30	1	FDEF	
CCC=CC=C[C@]1(C)OC(=O)C(C(=O)C[C@H](C)OC[C@@H](O)CO)=C1OC	2356698984	YNONGLMOVOSLCU-NJSLBKSFSA-N	368.426	1.442	30	1	FDEF	
CC(=CC(=O)O)[C@@H]1O[C@]1(C)C[C@H](C)CCCC[C@H](O)[C@H](CO)C(=O)O	2356858824	TWWDMRGKSOWAIT-UKCXQABBSA-N	358.431	1.815	30	1	FDEF	
C=C[C@]12C(=O)N(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)N(OC)c4ccccc41)[C@@H]32	238763316	LZUOAJIWRAAAGN-FQUOGTQPSA-N	366.417	1.510	30	1	FDEF	
C=C[C@]1(COC(=O)[C@H](O)C(C)C)C[C@H]2OC(=O)C(=C)[C@H]2[C@H](O)[C@H]1C(=C)C	238766394	HRYXJJKCFHXWLC-YTWOZJEVSA-N	364.438	1.774	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)[C@H](O)O[C@H](OCC)[C@@]3(C)C[C@@H]12	85916595	HQQIWZITWOZQBV-HMSBLDRJSA-N	368.426	1.780	30	1	FDEF	biogenic
COC1=CC(=CNN2CCN(c3ccccc3OC)CC2)C=C(OC)C1=O	13125597	TUFPQTAVFGDYMZ-UHFFFAOYSA-N	371.437	1.849	30	3	FDEF	
C=C1C[C@H](OC(C)=O)[C@@H]2C(=C)C(=O)O[C@H]2C=C(COC(C)=O)CC[C@@H]1O	2356679379	ROXZZMKLPPTMBG-XSLAGTTESA-N	364.394	1.606	30	1	FDEF	
C=C[C@]1(CO)C[C@H](OC(=O)C(=CC)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	2356682213	OVTYCSVZYPFMKD-RXBWTVHKSA-N	362.422	1.695	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](O)/C=C(/CO)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	195476633	LMMIAIJOVZTZBV-WPLDDBSRSA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@@H]1C(=O)C=C(C)[C@@H]21	2356629563	JBEHQABLKASLNK-UWGWQUPMSA-N	358.390	1.896	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(C)=C[C@@H](OC(=O)C(=CCO)CO)[C@@H]12	2356347723	XUPJVJIAMKIWBR-KURKYZTESA-N	362.422	1.984	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)CC(CO)=C1C[C@@H](O)C(=C)[C@@H]12	2356391921	IKPWGGAKSUAMDL-RSJGLCBASA-N	360.406	1.592	30	1	FDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@H](NC(=O)COC)[C@H]1c1cccs1	2356457442	PTBWYUNSTGMGSY-INMHGKMJSA-N	367.471	1.273	30	1	FDEF	
CC(=O)C1=C(C)C[C@@]2(c3c[nH]c4ccccc34)C(=O)N=C(N(C)C)N2C1=O	2356804843	ZMABFIZQOMLGKH-HXUWFJFHSA-N	364.405	1.959	30	1	FDEF	
C[C@]1(CNC(=O)c2ccc(C#CC#Cc3ccccc3)cc2)NC(=O)NC1=O	71788660	PFXTVEYUBCRCKY-JOCHJYFZSA-N	371.396	1.418	30	1	FDEF	
CNC(=O)COc1ccc(Oc2ncc(C#C[C@@H](C)NC(C)=O)s2)cc1	40818339	FIHXFWIZLIHEDS-GFCCVEGCSA-N	373.434	1.936	30	1	FDEF	
C=C(C(=O)O[C@@H]1C/C(C)=C/[C@@H](O)C/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]21)[C@H](C)O	238761876	ZUWTXBAXVWIFMS-XNCBTXOFSA-N	362.422	1.980	30	1	FDEF	
C=C1C[C@H](OC(=O)/C(C)=C\C)[C@H]2C(=C)C(=O)O[C@H]2C=C(C)[C@H](O)C[C@@H]1O	1857628386	SDFKKMBWIQKUOQ-IATTUJHHSA-N	362.422	1.980	30	1	FDEF	
C[S@+](CCCCc1ccccc1)CC(P(=O)(O)O)P(=O)(O)O	28862404	AHAAXNKKMANTQS-QFIPXVFZSA-O	369.336	1.939	30	1	FDEF	
C=CCN1C(SCC(N)=O)=NN/C1=C1/C=C(Br)C=CC1=O	104019471	YYFWPZZXLLPCJY-FMIVXFBMSA-N	369.244	1.196	30	3	FDEF	
CCOC(=O)N1CCN(C(=O)c2ccc(C3=CC(=O)C=CC3=O)cc2)CC1	1911571531	ISBWSJXRCXUZNO-UHFFFAOYSA-N	368.389	1.692	30	1	FDEF	
C[C@@](CCn1ccc(-c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O	84618991	NFQOWMXNJNMRTA-QGZVFWFLSA-N	364.423	1.214	30	1	FDEF	in-vitro
C=C1C(=O)O[C@H]2C[C@H]1C[C@H]1[C@@H]2[C@@]23C=N[C@]1(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@@H]3O	299860364	JEVDHXSLGNZQKD-SIMYDFBTSA-N	361.438	1.041	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1[C@@H](O)[C@H]3O	14812330	GDUDOACZUAVXMK-ZSTQMYCHSA-N	350.455	1.953	30	1	FDEF	endogenous,in-man
Cc1ccc(NC[C@]2(N=Cc3ccccc3)O[C@H](CO)[C@H](O)[C@@H]2O)cc1	1857623017	ZNMOICNZBWEVDS-FYQPLNBISA-N	356.422	1.335	30	1	FDEF	
O=C(CN(Cc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2)NO	1857760890	RMOBNDMRQYSACF-UHFFFAOYSA-N	358.350	1.652	30	1	FDEF	
Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C#N)cc3)CC2)c1	8608493	LCUSVYCUFVOVGZ-UHFFFAOYSA-N	373.438	1.331	30	1	FDEF	
COC1=CC(=O)C2=C(O[C@]3(C2=O)C(OC)=CC(=O)C[C@H]3C)[C@@]1(F)Cl	1772584815	USFZVJASQVGAMR-IFRHPZKTSA-N	356.733	1.735	30	1	FDEF	
O=C1C[C@@H](O)[C@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@]2(O)C=CC3=O	899220	MTOHOIPTYJIUCH-UAOJZALGSA-N	350.326	1.749	30	1	FDEF	
COc1ccc(-c2[nH]c(NCCCN3CCOCC3)nc(=O)c2C#N)cc1	27730764	MFKMWNIJONQRQQ-UHFFFAOYSA-N	369.425	1.451	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@@H](OC(=O)C(C)=CCO)[C@@H]12	2356690579	CXNHLAGSIGSROR-KURKYZTESA-N	362.422	1.984	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@H](C)CN2	82212671	LCRNTJPPGXRAOR-LLVKDONJSA-N	358.373	1.699	30	1	FDEF	
C[C@@H](O)[C@H](N[C@@H]1COCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO	1772647950	LPDBAQYTFCNGSP-XMCHAPAWSA-N	366.417	1.502	30	1	FDEF	
C=CC(C)(C)[C@]12C=C(OC)C(=O)N3[C@@H](C)C(=O)N[C@@]31N(O)c1ccccc12	2356335393	YXPGFDAICHAMPT-NXXCRTJYSA-N	369.421	1.890	30	1	FDEF	
COC1=CC=C/C(=C\NNC2=N/C(=C3\C=CC=CC3=O)NC(C)=C2)C1=O	100492247	SJQMNQVMJXXDCD-DCODIGEKSA-N	350.378	1.446	30	3	FDEF	
C=C1C[C@H](OC(=O)C(=CCO)CO)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@H]2C[C@H]12	2356526985	RDTCGLIOAVLUHK-HSFUPAIVSA-N	360.406	1.449	30	1	FDEF	
C=C1CC[C@H]2C(CO)(CO)[C@@H](O)CC[C@]2(C)[C@H]1CCC1=CCOC1=O	14812750	RQPNDCVTRUVOKO-MJQMVNBJSA-N	350.455	1.964	30	1	FDEF	biogenic
C=C1CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O	5200042	BOJKULTULYSRAS-AOEOUMOPSA-N	350.455	1.963	30	1	FDEF	biogenic,in-vitro
Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N/C12CN3CN(CN(C3)C1)C2	1779584242	GZVCUMZSXLZWEQ-CGOBSMCZSA-N	372.860	1.104	30	1	FDEF	
CC(=O)OCC1=C2[C@H](OC1=O)[C@@H]1O[C@@]1(C)CCC=C=C(C)[C@H]2OC(C)=O	2356484210	MHLJPRBQAUGTFD-TYVMPRFXSA-N	362.378	1.756	30	1	FDEF	
NC(=O)c1cn2c(n1)-c1cc(C#CC(O)(CF)CF)c(F)cc1OCC2	215749401	IVIMMSCMWXRHAV-UHFFFAOYSA-N	365.311	1.202	30	1	FDEF	
C[C@@H]1CO[C@@H]2C3=C(C[C@@H]4[C@@H](C(=O)O)CC[C@@H]5[C@@]1(O)CC[C@]254)C(=O)C=CC3=O	2356815778	CVALYSHQGNNHOX-OCDGGVRKSA-N	372.417	1.668	30	1	FDEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@H](OC)C[C@H](CC(C)=O)O1	2356494073	QNXRINGDKHOPQN-WCBMZHEXSA-N	362.334	1.523	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@H]12	2356509648	WYVBLVKLUBGQFO-BDXSIMOUSA-N	362.422	1.982	30	1	FDEF	
COc1cccc(S(=O)(=O)N2Cc3ccc(/C=C/C(=O)NO)cc3C2)c1	72178271	WACRVUWXFHUOIE-SOFGYWHQSA-N	374.418	1.918	30	1	FDEF	
Nc1nc(O)ncc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587881146	HAGUIBHBXABJNY-UHFFFAOYSA-N	351.193	1.782	30	1	FDEF	
CC(=O)/C(=C\NC(N)=O)[C@]1(C)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962765814	NNSRIXBDTIWRIQ-RRDVCTQDSA-N	369.343	1.689	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C([C@@H](C)CCCO)=C(CO)C[C@@H]2OC(=O)C(=C)[C@@H]21	5085859	IIFHSDMQQLTWKZ-YJOCZYATSA-N	350.411	1.673	30	1	FDEF	
C=C1C[C@@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=C[C@@H](O)[C@@H]12	13326057	URSFUQXOWSDQHB-YMMUNCFXSA-N	360.406	1.687	30	1	FDEF	
C=C(C)C(=O)O[C@H]1CC2=C[C@@H](C[C@@]3(C)O[C@@H]3[C@@H]3OC(=O)C(=C)[C@@H]13)OC2=O	15163703	WIQOUTANBFOBPB-OJVRTMFXSA-N	360.362	1.375	30	1	FDEF	
N#Cc1c(NC(=O)c2ccc([N+](=O)[O-])s2)[n+]([O-])c2ccccc2[n+]1[O-]	103147698	RUMYOVDMFQJRJA-UHFFFAOYSA-N	357.307	1.200	30	1	FDEF	
CO[C@]1(C)[C@H](O)C(=O)C(C)=C(O)[C@@H]1Oc1c(C)c(O)cc(C)c1C(=O)O	2356437535	WEMGBSSILCUJKJ-SOLBZPMBSA-N	366.366	1.635	30	1	FDEF	
Oc1ccc2c3c1[C@H](O)[C@@H]1O[C@@H]1[C@@H]3c1ccc(O)c3c1[C@@H]2[C@@H]1O[C@@H]1[C@@H]3O	2356496562	XSDHEAABYNNUIQ-DNMULBPASA-N	352.342	1.304	30	1	FDEF	
O=C1C=C2CC[C@@H]3[C@H](CC[C@]4(CO)[C@@H](C(=O)CO)CC[C@H]34)[C@@]2(CO)CC1	2356544008	YTJACEMMWCNUGZ-DJERSHOGSA-N	362.466	1.641	30	1	FDEF	
C[C@H](CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N	36310871	QVLODQGODKAXNO-WBVHZDCISA-N	356.470	1.921	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O)[C@@]3(C)C[C@H]12	238739027	AXCKGAMPGDLORG-VOJRUBIGSA-N	366.410	1.375	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@]12O	169292447	FZIMMWCUIWUUCH-QSKYHDGMSA-N	350.411	1.814	30	1	FDEF	
C/C1=C/[C@]2(O)OC[C@@]3(C)O[C@@]23CC[C@](C)(O)/C=C\C[C@@](C)(O)[C@@H](O)CC1	169348031	AVXDNMHXRAPSJK-FRIMLCNDSA-N	368.470	1.562	30	1	FDEF	
COC(=O)[C@@]1(O)C(=O)[C@]2(CC=C(C)C)C[C@H](O)C(C)(C)OC2=C1C(C)=O	1857571037	ZQRQLDLOXZSDNY-RQUSPXKASA-N	366.410	1.219	30	1	FDEF	
C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1cccs1	2356318359	JGOQBVNVEYEXPP-JYJNAYRXSA-N	369.556	1.855	30	1	FDEF	
CC=CC(=O)[C@@]1(O)[C@@H](OC(=O)C(C)C)[C@@H]2OC(=O)[C@@H](C)[C@H]2C[C@@H](O)[C@H]1C	2356606635	XCPJVGGECZUKNO-DANUUTMLSA-N	368.426	1.009	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(C)=O)C[C@H](OC(C)=O)[C@H]12	2356648329	WXJRUJMVUYACEN-KSZLIROESA-N	364.394	1.608	30	1	FDEF	
CC(=O)OC[C@]12C[C@H](O)C(C)=C[C@@H]1O[C@H]1[C@@H](OC(C)=O)C[C@@]2(C)[C@]12CO2	2356703659	OMBCNOXJYCTBAT-DKOPPJPXSA-N	366.410	1.125	30	1	FDEF	
CC(C)(O)[C@]1(O)CCC2=C(C(=O)C[C@@H]3[C@]2(C)CCC[C@@]3(C)C(=O)O)[C@H]1O	95588732	UBGDAOTWVMIAKV-VMGFOFSFSA-N	366.454	1.810	30	1	FDEF	
N#Cc1ccc(O[C@H]2CC[C@H](NCC(=O)N3CCC[C@H]3C#N)CC2)nc1	299846680	YCHHGVIQSNZGAO-ULQDDVLXSA-N	353.426	1.747	30	1	FDEF	
C[n+]1c(-c2ccc(/C=N/N[C@H]3N=NC(=S)N3N)cc2)cn2ccsc21	299818148	LPDPHJRIDSYOCX-TVYFDWKESA-N	371.475	1.626	30	1	FDEF	
NC(=O)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587886002	YOAPAGOPMUHZOX-UHFFFAOYSA-N	365.220	1.386	30	1	FDEF	
O=C(/C=C/c1ccc(CCNC(=O)c2ccc3c(c2)OCCO3)cc1)NO	1772570879	NSZAPXHDCWRWIL-VMPITWQZSA-N	368.389	1.949	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(\C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12	169355125	VWJYWGYJIDQUEG-IKPWGNTDSA-N	362.422	1.984	30	1	FDEF	
C/C=C/c1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)C2)cc1	1857546082	BWZIXURSISHNIJ-XUOJHOASSA-N	366.439	1.912	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]13COC(=O)[C@@H]1C[C@@H]1O[C@@H]1[C@@]23O	2356409585	MKBTUVRUXJITOP-WVVWASAGSA-N	374.389	1.746	30	1	FDEF	
C=C(CC(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)C=C(C)C)[C@H](C1)N2C)C(=O)OC	102055381	SVGZLNFUGDVZCD-FZKCQIBNSA-N	365.426	1.762	30	1	FDEF	
CCOC(=O)[C@H]1C=C2C(=O)N3C=CC=C[C@H]3N=C2N(C(C)C)/C1=N/C(C)=O	100288776	QWOHJKWZHLJYFE-MBNPTUNVSA-N	370.409	1.411	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(CO1)[C@@H]1C(=O)C=C(C)[C@H]21	2356629561	JBEHQABLKASLNK-GLJHEFQWSA-N	358.390	1.896	30	1	FDEF	
N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@@H](N)CO)cc3)cc12	34281222	COLOVWUHIINYEF-HNNXBMFYSA-N	351.366	1.672	30	1	FDEF	in-vitro
COC1=CC(=O)[C@H]2C[C@H]3[C@@H]4C(=C(OC)C(OC)=C[C@@H]4CCN3C)[C@@H]2C1=O	238785044	WQMJDIRIDUKFHC-BVPNHYKMSA-N	359.422	1.686	30	1	FDEF	
CC1=CCC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN3CCOCC3)[C@@H]2C[C@H]1O	1857536694	ZFIOZIFEGHSPKF-AMQNGPJSSA-N	351.443	1.125	30	1	FDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@]12CCC[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	100784130	TVHWJBUVLOSPPI-ABKVWSIKSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
O=C(O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)C1(S)CCCC1)CC3	26731539	VJUCQNWYFINHQM-KBPBESRZSA-N	374.462	1.703	30	1	FDEF	
COc1cc(C=C2C(=O)[C@H]3C[C@]45CCO[C@@H]2[C@@]4(COC5=O)O3)ccc1O	2356585091	CQSNWXGNQFOKPO-TWKWOARYSA-N	358.346	1.227	30	1	FDEF	
C=C1[C@@H]2[C@H](O)[C@@H](OC=O)C3=C(C(=O)[C@@H](O)[C@@]4(C[C@@H]4C)C3=O)[C@@]2(C)CC[C@H]1C	2356702426	CLRLJFDKOFWCHB-STIBULTLSA-N	374.433	1.347	30	1	FDEF	
N#Cc1ccc(Nc2nn([C@H]3CC[C@@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1	221140868	DWLHJUREPYSPFS-XPKDYRNWSA-N	350.382	1.823	30	1	FDEF	
COC1=CC=C/C(=C\Nn2c(-c3n[nH]c4c3CCC4)n[nH]c2=S)C1=O	13119588	MDLUPXZTKMIMMD-CMDGGOBGSA-N	356.411	1.916	30	3	FDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356673489	JVQAWRVRFFTROR-SYODGCEPSA-N	362.422	1.814	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)O[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)C[C@H]3O	32296364	UFLGQPOBCWRADC-JWEFVCNNSA-N	368.426	1.310	30	1	FDEF	biogenic,in-vitro
C=C1CCC2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@H]1O	238736183	JQLIYZPDZGCDMT-DRBQWCDHSA-N	364.394	1.751	30	1	FDEF	
CC(C)(O)C#C[C@@H]1CC[C@@H]2OC[C@@](C)(O)c3sc(C(N)=O)nc3[C@@H]2C1	261180057	VWHKUIMJNWTIGS-GOXNLZCHSA-N	364.467	1.506	30	1	FDEF	
C=C1C(=O)[C@]23C[C@@H]1C[C@@H](O)[C@H]2[C@]12CO[C@@H]4OC[C@](C)(CC[C@@H]1OC3=O)[C@@H]42	653737424	VITOUEAQSWAQLD-YKXUZIQWSA-N	360.406	1.213	30	1	FDEF	
C#CC[C@@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	13520850	FVYBFRCALRJYHO-GOSISDBHSA-N	374.418	1.374	30	1	FDEF	
CC=CC(=O)C[C@@H]1CC(=O)CC[C@H](C)OC(=O)C=C[C@H](O)[C@@H](C)OC1=O	2356324957	LRAXUQXIMIPJFQ-CFAJVAMVSA-N	366.410	1.671	30	1	FDEF	
C=C1[C@@H](O)C[C@H]2C(=C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12	2356638034	PMEAIKAPEVRFCE-IXMJIJFLSA-N	350.411	1.217	30	1	FDEF	
CC1(NCC(=O)N2CCC[C@H]2C#N)CCN(c2cc(C(=O)O)ccn2)CC1	36310862	IOAAMFBNDAGZGU-HNNXBMFYSA-N	371.441	1.243	30	1	FDEF	
C=CCn1c(=O)c(NCc2cccc(C(=O)O)c2)c2n(c1=O)[C@@H](C)CN2	82211491	AKCXIRCJGDHUJE-NSHDSACASA-N	356.382	1.493	30	1	FDEF	
C=C[C@]12C=CCN3CC[C@@]4(c5cc(O)ccc5NC(=O)[C@]4(C(=O)OC)C1)[C@@H]32	238771450	LGEFXJCPQAMQOD-DVWBAYGPSA-N	366.417	1.962	30	1	FDEF	
C#CCN(C)CCCc1cn(-c2cc(NC(=S)NCC)ncn2)cn1	1857750049	WLKYFXQQUPOJKQ-UHFFFAOYSA-N	357.487	1.466	30	1	FDEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(=O)C(C)C)C(C)(C)C[C@@H]3[C@@H](C)[C@@H](O)C2=O	2356322717	AFSDJOFRPQAQSZ-PLXZSXFXSA-N	352.427	1.236	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)OC	101833275	DCYKYFYDBJFJHO-FJMGLUJMSA-N	360.406	1.116	30	1	FDEF	
CC(C)[C@H](CC(=O)NO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O	26247121	BVOSNWUHKBINDI-DZGCQCFKSA-N	361.398	1.448	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=C[C@H](O)[C@H]3[C@@](C)(O)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356598066	DJRGCAIZVJJQNU-SVELIZGLSA-N	362.422	1.670	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1[C@](C)([C@@H]1CO1)[C@@H]2OC(=O)C(C)=CC	2356605746	PKSTXAIOYAGNNT-ZPALOYLTSA-N	374.389	1.479	30	1	FDEF	
C[C@@](CCc1cc(-c2cccc(F)c2F)no1)(C(=O)NO)S(C)(=O)=O	95555041	UXZJOVOZTJESLL-OAHLLOKOSA-N	374.365	1.861	30	1	FDEF	
O=C1CC(CO)=C2C(=O)N(Cc3ccc(F)c(Cl)c3)C(=O)C2=C1O	473081288	BUUOHRCVNUUOPD-UHFFFAOYSA-N	351.717	1.422	30	1	FDEF	
C=C[C@@H](c1ccccc1)[C@@]1(OC(C)=O)C(=O)C(=O)O[C@@H]1[C@@H]1COC(C)(C)O1	5539023	RKSAATWCHUBICD-JTWUUNPKSA-N	374.389	1.904	30	1	FDEF	
N#Cc1cccc(CN[C@@H]2CO[C@@H](CNC(=O)c3ccc(F)cc3)[C@H]2O)c1	2356287842	QLQXRKCFFWVVQI-QYZOEREBSA-N	369.396	1.345	30	1	FDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	2356499938	NIZRVFGRLRIFTM-BJOAHDCWSA-N	362.422	1.355	30	1	FDEF	
O=C1C2=C3C(=CC(=O)c4c(O)cccc43)O[C@]2(O)Cc2cc(O)cc(O)c21	2356718400	UZRMFCVIHDQIIB-HXUWFJFHSA-N	364.309	1.795	30	1	FDEF	
C[C@]12CC[C@@]34COC(=O)[C@@H]3C=CC(=O)[C@@H]4[C@@]1(C)C[C@@H](C1=C[C@H](O)OC1=O)O2	238741531	KTXCGCWZRHGKEO-CAQGTFDHSA-N	374.389	1.050	30	1	FDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CCC[C@](C)(C(=O)O)[C@@H]1[C@H](O)[C@H]3O	257423732	GDUDOACZUAVXMK-YMFKKUFJSA-N	350.455	1.953	30	1	FDEF	endogenous,in-man
N#Cc1cc(Br)c2[nH]c([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc2c1	587971278	XXYZLKDEVFCAQR-AYMMMOKOSA-N	350.128	1.696	30	1	FDEF	
COC(=O)CC[C@@H](NC(=S)N/N=C(\C)c1cccs1)C(=O)OC	5811880	WWHDSKBBUBZSKB-VCBXAZPMSA-N	357.457	1.431	30	1	FDEF	
C#CCOc1ccc([N+](=O)[O-])cc1/C=N/Cc1ccc(S(N)(=O)=O)cc1	1857609315	VJBAVQLHOWUBHZ-XDHOZWIPSA-N	373.390	1.873	30	1	FDEF	
C=C1[C@H](OC(C)=O)C[C@H](O)[C@@H]2CCC3=C(COC(C)=O)C(=O)O[C@H]3[C@@H]12	2356330175	PGITZFFJBXEEET-BTYMGIQYSA-N	350.367	1.050	30	1	FDEF	
C[C@H](NC(=O)[C@@H](S)CCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O	28226892	HYYWWTBQBYRRBU-CFVMTHIKSA-N	364.467	1.498	30	1	FDEF	
O=C(O)CN1CSCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O	26282319	MOGIIFUJUNBTAR-STQMWFEESA-N	368.480	1.020	30	1	FDEF	
C=C1[C@H]2CC[C@@H]3[C@@]45CCC[C@](C)(CO)[C@@H]4C[C@@](O)(OC5)[C@]3([C@H]2O)[C@@H]1O	2356832197	IAAAONATWJNDAH-AKGLZRTOSA-N	350.455	1.198	30	1	FDEF	
C=C1C[C@]23CC(=O)[C@H]4[C@]5(C)CCC[C@]46[C@@H]([C@H]2C[C@H]1C(=O)[C@]36O)N1CCO[C@@H]15	238764355	QZDAJKZVNUERPG-BHEWOTEGSA-N	369.461	1.689	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)C[C@]1(CO1)[C@@H]1C(=O)C=C(C)[C@H]21	238765179	JBEHQABLKASLNK-QWMSJXBBSA-N	358.390	1.896	30	1	FDEF	biogenic
C=C1C[C@@H](OC(=O)[C@@]2(C)O[C@H]2C)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC(=O)[C@@H]12	238739702	DBYQNZJJUBKANY-JCTBJQAJSA-N	358.390	1.895	30	1	FDEF	
C=C(COC(C)=O)[C@@H]1CC[C@@H](C)[C@H]2CC(=O)C(COC(C)=O)=C2[C@@H]1O	238749969	CKTNEGXAHGGFDC-NYGAIPDWSA-N	350.411	1.961	30	1	FDEF	
N#C[C@@H]1CNC(=O)[C@]12N[C@@H](C(=O)O)Cc1cc(C(F)(F)F)c(Cl)cc12	963193292	JGOMNPXZZGINSX-NRBYFXAUSA-N	373.718	1.423	30	1	FDEF	
COc1cc(S(N)(=O)=O)ccc1-c1noc(-c2ccc(C#N)cc2)n1	1857551558	SFFCRBNVNYZCHO-UHFFFAOYSA-N	356.363	1.931	30	1	FDEF	
COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N(C)C)nc21	4239106	PNIHIDOAGBXZAB-UHFFFAOYSA-N	350.382	1.438	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	29134062	NWAGJEHYRXNHPW-OFHBECOOSA-N	362.422	1.911	30	1	FDEF	biogenic
N#C[C@@H]1CC=NN1C(=O)CNC1CCC(NC(=O)c2ccccc2)CC1	28369658	LHXVELCZHKVXNJ-JCYILVPMSA-N	353.426	1.427	30	1	FDEF	
C=C1C(=O)[C@@]23CC[C@]4(O)[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2[C@H](O)[C@@H](O)[C@H]1C3	2356698503	YQRGOJPHCPVSIO-WFTUVNMSSA-N	364.438	1.276	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@](C)(O3)[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238751841	GDZUNXYZSHAMFN-KEFQYKICSA-N	374.389	1.525	30	1	FDEF	
COc1ccc2c(c1CC=C(C)C)O[C@H]1[C@@]3(O)C=CC(=O)C=C3OC[C@@]21O	238736739	XDJKLTBEDCQEBP-PWRODBHTSA-N	370.401	1.937	30	1	FDEF	
CCCCC/C=C/C1=C(CO)[C@H](O)[C@H]2O[C@@]2(C/C=C(\C)C(=O)O)C1=O	14417815	UDSQZJMGPSRCEM-MUCABQLJSA-N	350.411	1.914	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(CO)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	256066918	LMMIAIJOVZTZBV-GRMJGZBGSA-N	362.422	1.982	30	1	FDEF	
C#CCN(C)CC[C@@H]1CC[C@@H](O)[C@@H](C(=O)NCc2ccc(OC)cc2)O1	2356321232	YSHLGKIUBQVDSD-OTWHNJEPSA-N	360.454	1.175	30	1	FDEF	
C=C(C)[C@@H]1CC[C@@H]2C(=O)O[C@@H]3[C@H]2O[C@@]2(O[C@H]1C(=O)[C@]1(C)O[C@@H]12)[C@@H]3C(=C)C	2356621333	XEADZIJHKLPIKW-OWJKBLRYSA-N	360.406	1.927	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]23O[C@@H]2CC/C(=C/[C@H]2OC(=O)[C@@H](C)[C@H]12)CO[C@@H]3O	238738072	FJHYOVJXDRUWEY-UMGCXCHVSA-N	364.394	1.249	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@H]1C[C@@H](O)C1=CCOC1=O	14812729	KHQNSSJNIXVKMK-OWNFYUOCSA-N	350.455	1.963	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C=C[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	254156553	QUQPZVOBOIBITF-ZOPYLQEUSA-N	362.422	1.980	30	1	FDEF	
C=C(C=C[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C)[C@@H](O)CO	2356586999	VJXXTZUXTRIHAZ-CAPFDLLWSA-N	354.487	1.387	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OCC(C)C)[C@@H]12)O3	2356747544	COIVGJQSSOZFQJ-LWLHJNNISA-N	352.427	1.704	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	33830515	JZJVLLYTTWUPBF-YTZGYSKVSA-N	362.422	1.982	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(CO)=C31)O2	261492998	VSNXXZXCVFUXKD-LYUOXOCJSA-N	364.394	1.501	30	1	FDEF	
C=C[C@@H](c1ccccc1)[C@@]1(OC(C)=O)C(=O)C(=O)O[C@H]1[C@@H]1COC(C)(C)O1	5539019	RKSAATWCHUBICD-MZRZTIOWSA-N	374.389	1.904	30	1	FDEF	
O=C1c2ccccc2C(=O)N1C/C=N/NS(=O)(=O)c1ccc(F)cc1	17197758	OJPMFUFIACSIAA-GIJQJNRQSA-N	361.354	1.386	30	1	FDEF	
C=C1C[C@@H]2[C@@H]3C=CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	2356331634	MAAGHJOYEMWLNT-CCXLZGIPSA-N	372.461	1.724	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	29134109	OQULIVDFDLHSKR-HCGLQCSDSA-N	362.422	1.911	30	1	FDEF	biogenic
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@@](O)(CO)CCC=C(C)CCC=C(C)[C@H]2O	2356554406	OZILXJUBBKPMRE-JAYZULETSA-N	366.454	1.386	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21	2356599055	MFBXVHFBISQHLH-NRISPTDYSA-N	362.422	1.670	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)CC(C)(C)O)CC(=C)[C@@H]1C[C@H](O)C(=C)[C@H]12	2356642394	FSKLYZXJGAAEQB-DOXUBPKCSA-N	362.422	1.670	30	1	FDEF	
C=C[C@]1(C)C=C2C(=O)C(O)=C3[C@](C)(CO)CC[C@H](O)[C@]3(C)[C@@]2(O)C(=O)C1	2356643661	ATNOHLXITGYFFR-RKOYFGKDSA-N	362.422	1.363	30	1	FDEF	
CN(Cc1ccccc1)S(=O)(=O)N1CCC(CCCC(=O)NO)CC1	73140791	URGSLQZUBSLJHS-UHFFFAOYSA-N	369.487	1.751	30	1	FDEF	
C/C=C/c1nc(C(=O)NCc2ccc(S(C)(=O)=O)cc2)cc(N)c1C#N	38145061	MXRSDWOBSNRDKJ-ONEGZZNKSA-N	370.434	1.902	30	1	FDEF	
COc1ccc(C[C@H]2/C(=N/CCO)CCN2C(=O)[C@@H](C)CS)cc1	43011387	ROPWLEVZIMKXLG-JBPHNCTFSA-N	350.484	1.838	30	1	FDEF	
CC(=O)N1CCC(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)CC1	82064688	HIFXVIVEUUKZPT-KRWDZBQOSA-N	356.426	1.073	30	1	FDEF	
CC1=C(O)C(=O)[C@@H]2[C@@]3(C)C(=O)[C@@H](O)C[C@@H](C)[C@@H]3C[C@H]3OC(=O)C[C@@H]1[C@@]23C	95909376	KSVXQRSKFJWVOH-QCLZPWDHSA-N	362.422	1.951	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C/C(C)=C/[C@@H](OC(C)=O)C[C@@]3(C)O[C@H]3[C@@H](OC(C)=O)[C@H]12	238777603	BBZYUNALZUZFRA-OPVPUGBBSA-N	364.394	1.845	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	238765579	RRILSSWTIAVLMG-BDSROVBXSA-N	364.394	1.090	30	1	FDEF	
COc1ccc(C2(C#N)CCN(CC(=O)NO)CC2)cc1OCC1CC1	13588523	IIXVILNNIWHUJI-UHFFFAOYSA-N	359.426	1.847	30	1	FDEF	
COc1ccc2c3c1O[C@H]1C(=O)/C(=C/N(C)C)C[C@H]4[C@@H](C2)N(C)CC[C@@]314	169365573	IGEDSEKZRDPCKN-BVCALUHBSA-N	354.450	1.989	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C3\CC[C@@H]4O[C@@]4(C[C@H](OC(=O)C(C)C)[C@@H]12)[C@@H](O)OC3	28971470	XFUPYBHPEVBTJS-VGKWXOFSSA-N	364.394	1.249	30	1	FDEF	
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)=C\C(=O)N[C@H](C(=O)O)[C@@H](C)O	66079831	PERNTXXJDYKRBT-URSNFFEISA-N	365.426	1.116	30	1	FDEF	
C=C[C@]1(C)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@]2(O)C(=C)C(=O)O[C@H]2[C@H]1C(=C)C	2356654462	XGUOXZLREBJKDX-YDIIJOILSA-N	362.422	1.836	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)[C@@H](OC(=O)/C(=C\C)CO)[C@H]12	34462098	KIURVBZLCHKNCM-FHUYBAJXSA-N	360.406	1.736	30	1	FDEF	
C=C1[C@@H]2CC[C@H]3[C@H](O)[C@@]2(C[C@H](O)[C@]2(O)[C@@H]1CC(=O)C2(C)C)C[C@@]3(C)O	2356742407	RJCSAHDJAYOTDL-LYLYLHDZSA-N	350.455	1.182	30	1	FDEF	
COc1ccc(N2CCN(CCNCC(=O)N3CCC[C@@H]3C#N)C2=O)cc1	43063243	MUDYBPHYZIJUMC-MRXNPFEDSA-N	371.441	1.041	30	1	FDEF	
C=C1[C@@H](CCC2=CCOC2=O)[C@]2(C)CC[C@@H](O)[C@@](C)(CO)[C@H]2C[C@H]1O	40395449	KNCLIXUHDVRNQB-UQZPWQSVSA-N	350.455	1.963	30	1	FDEF	biogenic,in-vitro
C[C@@H]1O[C@]1(C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)O	238761567	VECYAIQTJJYURG-LIHOWSEOSA-N	366.454	1.913	30	1	FDEF	
CO[C@@H]1[C@H]2C(=O)C=C3S[C@H]4C[C@]31C1=C3c5c(c[nH]c5C(=O)C1=N4)CCN32	377819689	VRTXRNKCPUYNSW-IGQKQQENSA-N	365.414	1.548	30	1	FDEF	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CC[C@@H]3N2CCCC2)C1=O	169324030	DOOJZAOLCJZCKJ-LBPRGKRZSA-N	373.409	1.923	30	1	FDEF	
CN(CCC#N)C(=O)N1CCC[C@]12CCN(c1ncnc3[nH]ccc13)C2	169698955	ANCWGBJTBAFDIC-GOSISDBHSA-N	353.430	1.968	30	1	FDEF	
Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1NS(=O)(=O)c1cccc(C#N)c1	2356286616	INYDRXFHLITUAO-INDMIFKZSA-N	372.446	1.423	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	104371615	GAQSCLQIDHHPEE-DFYJDRPUSA-N	362.422	1.499	30	1	FDEF	in-man
C=C1[C@@H]2C[C@H](O)[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4C[C@@H](O)[C@]3(C2)[C@@H]1O	238763299	XAKACYMWWHKFDZ-WYZWMTDYSA-N	350.455	1.953	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@H]1C[C@H]1[C@@H]2[C@@]23C=N[C@@]1(O)[C@@H](O)[C@@H]2C(C)(C)CC[C@@H]3O	1772621318	JEVDHXSLGNZQKD-HLDVRSIZSA-N	361.438	1.041	30	1	FDEF	
C=CC[C@@H]1NS(=O)(=O)OC[C@H]1NC(=O)OCC(Cl)(Cl)Cl	12465768	RAAVKKWKIAYGRU-NKWVEPMBSA-N	367.638	1.261	30	3	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(\COC(=O)C(C)C)[C@@H](O)C[C@@H]12	156901662	GZIMGDQFKSRIPK-PSYYJQBESA-N	350.411	1.673	30	1	FDEF	
C=C1C(=O)O[C@H]2CC(COC(=O)C(C)C)=CCC[C@]3(C)O[C@H]3[C@@H](O)[C@H]12	1857627643	XUHYKMMJONZMMS-SPCJURDBSA-N	350.411	1.912	30	1	FDEF	
CC(C)[C@@H]1[C@H](O)C(=O)[C@@H]2C(=O)C3=C(C(=O)O)[C@H](O)CC[C@@]3(C)CC[C@]21C	2356721567	IYTKKCNBDYMWIQ-VGCOQNPHSA-N	364.438	1.730	30	1	FDEF	
C=C1[C@@H](O)C[C@@H]2[C@H](OC(C)=O)[C@]3(C)C[C@@H](OC(C)=O)C(C)(C)[C@@H]3[C@@]12O	140205238	CWWIXIPKBIPOIO-OBJFCOSHSA-N	352.427	1.584	30	1	FDEF	
C=C[C@]1(CO)C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@@H]1O	169289992	DMJBQGHBXFMVMS-JEDPMCOYSA-N	357.450	1.500	30	1	FDEF	
C#CCN(CC#C)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1	1857750893	OLCGOTXSJYFYKN-UHFFFAOYSA-N	353.455	1.037	30	1	FDEF	
N#Cc1ccc(Oc2ccc3nc(C(=O)NC(CO)CO)ccc3c2)cc1	584630384	ZPLDVLBNNNFIRH-UHFFFAOYSA-N	363.373	1.982	30	1	FDEF	
Cn1ccc(Nc2cc(-c3cc(C#N)cc(N4CCNCC4)n3)ccn2)n1	58547804	ZVKJUDYDWABBFR-UHFFFAOYSA-N	360.425	1.902	30	1	FDEF	
N#Cc1ccc(NC(=O)[C@@H](CCCC(=O)O)NC(=O)C(F)(F)F)cc1	27322953	HAHYKVISRVMDOE-LLVKDONJSA-N	357.288	1.799	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@](C)(O)[C@@H]1CC=C(C)[C@@H]21	2356435876	QYKCTVZWKZFZNA-PEUATVKMSA-N	362.422	1.672	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(C)=CCO)[C@H]12	2356586457	APOGLVUGPAVNAP-TVFCKZIOSA-N	362.422	1.982	30	1	FDEF	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3OC[C@@H]12	73157662	ZCGGXOWJUQLYTA-WMZOPIPTSA-N	364.361	1.843	30	1	FDEF	
NC(N)=NCCc1cc(O)ccc1-c1oc2cc(O)cc(O)c2c(=O)c1O	85569516	LNOXSRDYKJJJAR-UHFFFAOYSA-N	371.349	1.098	30	1	FDEF	biogenic,in-vitro
C=CCC(=O)Nc1c2n(c(=O)n(CC=C)c1=O)C[C@H](Cc1ccccc1)N2	82205327	URVAHUGLXUINNI-HNNXBMFYSA-N	366.421	1.747	30	1	FDEF	
CCC(=O)N1CC(=O)N2[C@H](CO)[C@@H](c3ccc(C#CCC(C)C)cc3)[C@H]2C1	95794999	JEIGSWUEAJXIOX-KNKQGSTJSA-N	368.477	1.992	30	1	FDEF	
C=C1[C@@H]2C[C@@H]3[C@]4(C[C@H]5[C@@H]6[C@@]7(C)CCC[C@@]36[C@@H]([C@H]4[C@H]2OC(C)=O)N5[C@H]7O)[C@@H]1O	1857586756	ZOHLNICXXFJSEQ-IPOZYPEZSA-N	371.477	1.682	30	1	FDEF	
CC(=O)NCc1cccc(-c2csc(N/C(N)=N/CCN(C)C)n2)n1	29309688	FLQHANGERFDBLM-UHFFFAOYSA-N	361.475	1.129	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)C(C)=C[C@H](OC(=O)[C@@]3(C)CO3)[C@H]12	2356677150	IYHIINOBWAWATF-XFJQVIQYSA-N	360.362	1.377	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1CCC(=C)[C@@H]1[C@@H](O)[C@H](OC(C)=O)[C@@H](COC(C)=O)[C@H]21	38877923	LTOPGHFVVSBWKE-KTSXYBPLSA-N	364.394	1.152	30	1	FDEF	
CC(C)C[C@H](NC(=O)c1ccc(N2CCCCC2)nc1)C(=O)NCC#N	82061401	ILIBDHLADRZCIJ-INIZCTEOSA-N	357.458	1.856	30	1	FDEF	
C=C[C@H](C[C@@H]1C[C@@H]1NC(=O)[C@@H]1OC(=O)[C@H]1[C@@H](C)CC)NC(=O)C(C)C	95589411	LPXZYMVGBMSIKB-CIUQCDBWSA-N	350.459	1.796	30	1	FDEF	
CN(C)CC[C@@H](NC(=O)OC(C)(C)C)c1nc2nc(C#N)c(C#N)nc2[nH]1	587194304	PLYKMZDAJWWUOY-SNVBAGLBSA-N	370.417	1.614	30	1	FDEF	
CC#CCOc1ccc(S(=O)(=O)[C@H](C(=O)NO)C2CCOCC2)cc1	13586006	IWSABXACJQMTBL-INIZCTEOSA-N	367.423	1.163	30	1	FDEF	
Cc1ccc(NC[C@]2(N=Cc3ccccc3)O[C@H](CO)[C@H](O)[C@H]2O)cc1	1857623018	ZNMOICNZBWEVDS-WCIQWLHISA-N	356.422	1.335	30	1	FDEF	
COc1ccc(C[C@@]23OC4(C=CC(=O)C=C4)C[C@]2(O)N(C)C(=N)N3C)cc1	2356787905	BTAGRZKAMOYBMT-WOJBJXKFSA-N	369.421	1.289	30	1	FDEF	
C=C1C[C@@H](OC(=O)C2=C[C@H](O)OC2)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12	85856920	AYDKNGYJUWTSHZ-PYTCMNEWSA-N	358.390	1.813	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\C)[C@H](OC(=O)C(C)C)[C@H](O)[C@]12O	238742561	FZIMMWCUIWUUCH-ASLZKFPLSA-N	350.411	1.814	30	1	FDEF	
O=C(CS)NCCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1	653705922	BTXGOTSACAACQH-UHFFFAOYSA-N	350.419	1.772	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@@H](O)[C@H]1[C@@H]2O)C(=C)[C@@H](C(C)(C)CCCO)C[C@H]3O	2356400936	OCYZZLMYUNIWJG-LBHWILRRSA-N	350.455	1.205	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCCC(CO)=C[C@@H](OC(C)=O)[C@@H]12	2356742230	CMMLHGCLSSNUIF-KZNAEPCWSA-N	364.394	1.608	30	1	FDEF	
CCC(=O)N1CCCCN2[C@H](C1)[C@@H](c1ccc(C#CCOC)cc1)[C@@H]2CO	95875206	VBJBTCHVRYCARW-RZUBCFFCSA-N	370.493	1.846	30	1	FDEF	
C[C@H]1CCCN(Cc2ccc(CNCCN3CCN=C3C(C#N)C#N)o2)C1	169714640	PIQFZTKNMVRFJX-INIZCTEOSA-N	368.485	1.979	30	1	FDEF	
C=C1CC[C@@H]2O[C@]2(CO)C[C@@H]2O[C@]23[C@H](C(C)(C)O)CC[C@]3(C)[C@@H](O)C1	13456283	SJRXNGBRDDCZFU-XOJCLWECSA-N	352.471	1.932	30	1	FDEF	biogenic
O/N=C1\CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	146165249	VSMZDSHOLWUWRG-GMDSTHNESA-N	356.422	1.787	30	1	FDEF	
C=C(C(=O)O[C@@H]1C[C@]2(C)C(=C(C)CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@@H]21)[C@@H](C)O	238736635	USMGBEDASIFJNA-MNIPYMMXSA-N	362.422	1.814	30	1	FDEF	
COc1c(-n2c(O)c3n(c2=O)CC[C@H]3O)ccc(C#N)c1C(F)(F)F	169719904	GUZPXWFFVLTGAF-SECBINFHSA-N	355.272	1.681	30	1	FDEF	
CN(CCC#N)C(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O	4907011	MZCXCIZBSSUEQA-UHFFFAOYSA-N	361.405	1.754	30	3	FDEF	aggregator
C[C@](O)(C=O)[C@H](O)COc1ccc(CCNC(=O)c2ccccc2)cc1	2356338299	SWCGHBCMQFDCAH-QUCCMNQESA-N	357.406	1.349	30	1	FDEF	
CC(=O)N1c2ccccc2[C@]23CCN4CC(=CCO)[C@@H](C[C@H]42)[C@@H](C=O)[C@@H]13	2356664501	XHSGZRBNDZRGLN-XJGBBZTQSA-N	352.434	1.501	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)C[C@]1(C)O[C@@]13[C@H](O)C[C@H](C)[C@H]23	238738439	ASHIEWJAGAFNCG-MGRAPETLSA-N	362.422	1.911	30	1	FDEF	
CN(C)/C=N/S(=O)(=O)c1nn2c(C=O)c(-c3ccccc3)nc2s1	5887728	FIIFFYLAGZRXJM-OQLLNIDSSA-N	363.424	1.549	30	1	FDEF	
CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(S(C)(=O)=O)cc2)cc1	13683407	SIBGGDCAIVTUSP-UHFFFAOYSA-N	362.428	1.728	30	1	FDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1	13777204	WVXYEZUPRPJJNH-HOTGVXAUSA-N	361.442	1.462	30	1	FDEF	
O=C(COc1ccc2c(c1)Cn1c(c(O)n(-c3ccccc3)c1=O)C2)NO	169723066	SSMHNWBDKGKFOD-UHFFFAOYSA-N	367.361	1.181	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1[C@H](O)C=C1CCOC1=O	2356347556	IYCXNKJHPOTXFR-SCNSOLTMSA-N	350.455	1.963	30	1	FDEF	
CC(C)C[C@H](NC(=O)NCc1cn(CCc2ccccc2)nn1)C(=O)NO	1857750528	KRIQOTFCDDJVCN-INIZCTEOSA-N	374.445	1.240	30	1	FDEF	
C=C[C@]1(C)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@]2(O)C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)C	2356390626	BDQUEDAYJRPGSQ-IJPWUHMPSA-N	362.422	1.836	30	1	FDEF	
COc1cc(NC(=O)[C@H]2C/C(=C3/C=CC=CC3=O)NO2)cc(OC)c1OC	104006502	RRONWGDWDIQDQJ-GZKZCVOOSA-N	372.377	1.894	30	3	FDEF	
O=C(CCC(=O)N1CCC(Oc2ccc(-n3ccnc3)cc2)CC1)NO	28529017	LDXFOPRKEZTGNM-UHFFFAOYSA-N	358.398	1.528	30	1	FDEF	
CCN/C(=N\S(=O)(=O)c1c(C)nn(C)c1Cl)N1C[C@@H](CC)C=N1	72123569	PIKAGIJXGHWVPB-JTQLQIEISA-N	360.871	1.364	30	1	FDEF	
CN1CCC(N(CCO)c2nc(N(C)CCC#N)c3ccccc3n2)CC1	1911586209	BLUWXEYTTNHYIZ-UHFFFAOYSA-N	368.485	1.873	30	1	FDEF	
C[C@@]12C[C@@H](c3ccoc3)OC(=O)[C@@H]1CC[C@]1(C)[C@H]2[C@@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]21	169645214	TXOMRNMZLZXJQP-RFRXWKOLSA-N	374.389	1.744	30	1	FDEF	
CCC=CC=CC1=C(C)C(=O)[C@]2(O1)C(=O)N[C@](O)(Cc1ccccc1)[C@@H]2O	2356711703	QLKGRMRPKQNCRR-SESVDKBCSA-N	369.417	1.543	30	1	FDEF	
C=C(C(=O)O[C@@H]1C/C(C)=C/[C@H](O)C/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]21)[C@@H](C)O	33849170	ZUWTXBAXVWIFMS-XVBJAJJGSA-N	362.422	1.980	30	1	FDEF	
CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccccc2)c(F)c1	225150330	YRYSMWJLDDMZSX-OAHLLOKOSA-N	359.357	1.185	30	1	FDEF	
COC(=O)[C@]1(c2cc3ccccc3[nH]2)COC[C@@H]2O[C@@]23CN(C)CC[C@H]31	238781828	ZRHIVYJLFXQRDR-SMMRIJLZSA-N	356.422	1.698	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(COC3=O)[C@@H]2CC[C@@]3(C)CO[C@@H](O2)[C@@H]13	95915122	JWBVQJZXSQDXKU-ZIFJAMSESA-N	360.406	1.213	30	1	FDEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(CO)[C@H](C(=O)CO)CC[C@H]12	2356342067	HFSXHZZDNDGLQN-JTDCBSPISA-N	362.466	1.639	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@@H]4O[C@@H]4[C@H](OC(=O)C(C)=CC)[C@]3(C)[C@@H](O)[C@H]12	2356690374	UYJDDGUIDPUWHD-MFISETGSSA-N	362.422	1.766	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]23O[C@@H]2CCC(=C[C@@H]2OC(=O)[C@H](C)[C@H]21)CO[C@H]3O	2356740394	FJHYOVJXDRUWEY-PTJXBLBSSA-N	364.394	1.249	30	1	FDEF	
O=C(N[C@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C1CCC1	40567511	IXXHGHGXCROILW-HUUCEWRRSA-N	364.467	1.403	30	1	FDEF	
C[C@]12CC[C@@H](O)C[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)CO)[C@]3(C=O)C[C@@H](O)[C@@H]12	40164525	YWTDWORQGPLRLL-WGZZWUALSA-N	364.482	1.717	30	1	FDEF	endogenous,in-man
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(COC(CN3CCOCC3)=CC1=O)O2	587398991	KAWULWPRPCGHFM-IBGZPJMESA-N	358.394	1.097	30	1	FDEF	
CC(C)=CC(=O)O[C@@H]1[C@H]2[C@H](C)C(=O)O[C@H]2[C@@H](O)[C@@H](C)[C@H]2C=CC(=O)[C@]21C	15111211	DLISCHVYLYGCNV-UNADRSGMSA-N	362.422	1.814	30	1	FDEF	
C[C@@H](CC#N)N=c1nc(-c2cccc(Cl)n2)[nH]c(=N[C@H](C)CC#N)[nH]1	1857772931	NTLZDWVSKRAINR-PHIMTYICSA-N	356.821	1.859	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]12	2356384820	NRPGUDNCWXEGHR-YCGKMOQESA-N	350.411	1.911	30	1	FDEF	
CN[C@H](CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO	26656399	DBPSXGXUBBENDT-OAHLLOKOSA-N	350.396	1.346	30	1	FDEF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@H]1CC[C@@]1(CO1)[C@H]2CC=C1C(=O)OC[C@@H]1O	2356574392	YKPLIKPPBOCWOJ-FFVGSNKBSA-N	366.454	1.175	30	1	FDEF	
CC1=C[C@@]23OC[C@@](CCC(=CCO)CO)([C@H](C)C[C@H]2O)[C@H]3CCC1=O	2356574786	MXHJVDISAUVZFS-SBUWESJJSA-N	350.455	1.759	30	1	FDEF	
C=C(C(=O)O[C@@H]1C=C(C)C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@H]31)O2)[C@@H](C)O	2356603476	IIUNTHCAPVZAJW-JQPRRKSFSA-N	374.389	1.525	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12COC(=O)[C@@](C)(C[C@H](O)C1)[C@H]2[C@@H]3C(=O)O	257481438	MEKWLWHELUEYHS-BGACTFDASA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1O	5211592	BOJKULTULYSRAS-XHWPRQGSSA-N	350.455	1.963	30	1	FDEF	biogenic,in-vitro
C=C[C@@H](CC(=O)OCC)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1	26399612	YTRYVGYWIMUREK-ZDUSSCGKSA-N	360.414	1.313	30	1	FDEF	
C=C1[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(C)=CC(=O)[C@@H]12	2356624590	ZDPNAQGHTKJFQX-PDCGBLAGSA-N	358.390	1.654	30	1	FDEF	
C=C1C[C@@]23CC[C@@H]4[C@@]5(C)CN[C@@H]6[C@@]4(C[C@H](O)C5)[C@H]2C[C@H]1[C@@H](OC(C)=O)[C@]63O	2356713669	OPNGEQUNGVUEMX-DFJUZVJWSA-N	373.493	1.774	30	1	FDEF	
CC(=O)C1=CC[C@@H]2[C@@H]3CC=C4[C@H](O)[C@@H](O)[C@H]5C[C@@]4(C(=O)O5)[C@H]3CC[C@]12C	2356807804	YEAVTVAWRPYGKF-GGSUAZLGSA-N	358.434	1.922	30	1	FDEF	
CC(C)CCNC(=O)[C@@H]1CCCN1C(=O)N(CCC(C)C)CC(=O)NO	34338150	NOXZTWCSCDTWKJ-HNNXBMFYSA-N	370.494	1.587	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\C)CC/C=C(\CO)[C@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@H]12	238775358	GWQOKSGICREUKH-DOWLJHOHSA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H]([C@@H](OC(=O)/C(C)=C\C)[C@H]12)[C@](C)(O)CC[C@H]3O	97528391	RDPOODRUMBKGIJ-KLLJPUALSA-N	364.438	1.894	30	1	FDEF	
CCCNC(=O)N1[C@H](CO)[C@H](c2ccc(C#CC3CC3)cc2)[C@H]1CNC	95662134	MBVFQRYPKMXIQP-VAMGGRTRSA-N	355.482	1.916	30	1	FDEF	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)C[C@H]3[C@@H](C)[C@H](O)C(=O)[C@H]2[C@]31C	95911225	JFBCRMVSRHYIIU-DTKMSXEDSA-N	362.422	1.036	30	1	FDEF	biogenic,in-vitro
CC1=C[C@@H]2O[C@H]3[C@H](O[C@H]4CCCCO4)[C@@H](O)[C@](C)([C@@]2(C=O)CC1)[C@@]31CO1	253637505	GEBPUMCVRSRQBM-LVEBRZMHSA-N	364.438	1.741	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCCC(CO)=C[C@H]2OC(=O)C(=C)[C@H]21	263638054	RJHSXEZOOUJAQE-DZUCGIPZSA-N	350.411	1.673	30	1	FDEF	
O=C(O)c1cccc2c1CCN[C@]21c2ccccc2OC(=O)[C@H]1[N+](=O)[O-]	963136146	YTEYDYYHHGJXKS-QAPCUYQASA-N	354.318	1.338	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(C)C[C@H](OC(=O)C(C)C)[C@H]12	2356594338	QSOMGPFBPSJEFH-AQKGLEJGSA-N	350.411	1.911	30	1	FDEF	
CC(C)C[C@@H](NC(=O)c1cnc(-c2cccnc2)s1)C(=O)NCC#N	82061372	VHTIKUGCMQOGEJ-CYBMUJFWSA-N	357.439	1.989	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)[C@H]1[C@]3(C)CC[C@@H](O3)[C@]1(C)[C@@H]2O	238784855	ZXMKKIYUEKMZHT-WHIVPJGMSA-N	362.422	1.911	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@H](OC(C)=O)[C@@H]12	2356444369	SUWJOVRSVSYSQN-YNNDZGMISA-N	364.394	1.845	30	1	FDEF	
CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1	27078200	ZUHDVKPUOYOTAC-IRXDYDNUSA-N	368.437	1.548	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(C)C[C@H](OC(=O)C(=CCO)CO)[C@@H]12	2356566649	OPVVAVBJTXAZFL-BSDSXHPESA-N	360.406	1.593	30	1	FDEF	
C[C@]12CC[C@@H](O)[C@](C)(CO)[C@@H]1CC[C@]1(CO1)[C@H]2CC=C1C(=O)OC[C@@H]1O	2356574391	YKPLIKPPBOCWOJ-DYAQGPOSSA-N	366.454	1.175	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=CCO)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	2356661893	UJLQALWIOWWORR-RXBWTVHKSA-N	362.422	1.695	30	1	FDEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@]1(O)[C@H](O)C[C@@]1(O)[C@@](C)(C(=O)O)[C@H](O)CC[C@]21C	2356817898	DOOJPBCOLMBTDD-INVOFURTSA-N	366.454	1.234	30	1	FDEF	
Cc1nn2c(N)nc(Oc3ccc4c(O)cc(=O)oc4c3)nc2c1C#N	27983990	KWJHAVGUHBFQAZ-UHFFFAOYSA-N	350.294	1.491	30	1	FDEF	
C#C[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)C(CO)=C[C@]4(C)[C@H]3CC[C@@]21C	138003543	ZLGXAWGASLNHHO-DSYZLRKGSA-N	356.462	1.992	30	1	FDEF	
CC(C)(O)[C@]1(O)C=C2C(=O)C[C@H]3[C@](C)(C(=O)O)CCC[C@]3(C)[C@H]2C[C@@H]1O	238749535	LHWHLFUHAJFVBX-FSNPHTBRSA-N	366.454	1.666	30	1	FDEF	
C=C(/C=C/[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@@]12C)[C@@H](O)CO	257565853	VJXXTZUXTRIHAZ-QZZMWVMTSA-N	354.487	1.387	30	1	FDEF	endogenous,in-man
C#C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(=O)(=O)c1ccc(NC(C)=O)cc1	2356301109	ZJICCTYTVITAGI-HLLBOEOZSA-N	361.467	1.267	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)[C@@H]3O[C@@H]3[C@](C)(O)C[C@@H](OCC(C)C)[C@H]12	2356639235	IWKJUMYEEUBYNB-LUSNCKPNSA-N	350.411	1.563	30	1	FDEF	
C=C1C[C@H](O)[C@@H]2[C@H](C(=O)OC[C@]23CCC[C@]2(C)CO[C@H](OC)[C@@H]23)C1=O	2356653417	JJBNDYFPSDEMBS-BQQOOJKASA-N	350.411	1.461	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(=O)C(C)C)CCC=C(CO)[C@@H](O)C[C@H]12	2356719242	RVKFWBVDFTVESX-IXDOHACOSA-N	350.411	1.673	30	1	FDEF	
CS(=O)(=O)N1CCN([C@H](c2ccc(C#N)cc2)c2cccnc2)CC1	72103694	SBIMVQIAZOICDO-GOSISDBHSA-N	356.451	1.620	30	1	FDEF	
CCCCCCC1=Cc2c/c(=C(\C)N/N=C(\N)S)c(=O)oc2=CC1=O	38170398	IJMBZHALXJHWRA-KAMYIIQDSA-N	361.467	1.234	30	1	FDEF	
CSCCOC(=O)[C@H](C)/N=C/C=C/N[C@@H](C)C(=O)OCCSC	45337751	FIUIHGFAVIMYNG-VVMPAOGYSA-N	362.517	1.750	30	1	FDEF	
C[C@@H](O)[C@H](N)/C(O)=N/S(=O)(=O)c1ccc(Oc2ccccc2)cc1	95594665	GQOOTLQXDJFPAN-ABAIWWIYSA-N	350.396	1.832	30	1	FDEF	
CC(C)[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	3809366	BVOSNWUHKBINDI-ZFWWWQNUSA-N	361.398	1.448	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C3CCC[C@@]4(C(=O)O[C@@H]4[C@H](OC(=O)C(C)=CC)[C@H]12)[C@H]3O	2356389922	LFAJCPGSXMKITG-HLROQWKMSA-N	374.389	1.359	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)[C@H](C)CC)[C@]3(C)[C@H](O)[C@@H]12	2356609425	ZYRGDDGUVWVJPL-XDYICKKGSA-N	366.454	1.830	30	1	FDEF	
CC(=O)C1=C(C)C[C@]2(c3c[nH]c4ccccc34)C(=O)N=C(N(C)C)N2C1=O	2356804841	ZMABFIZQOMLGKH-FQEVSTJZSA-N	364.405	1.959	30	1	FDEF	
CCc1ncnc(N2CCN(C(C)=O)CC2)c1C#Cc1ccc(N)nc1	149259444	GKROGJIGFRYBLZ-UHFFFAOYSA-N	350.426	1.085	30	1	FDEF	
C[C@@H](O)[C@H](N[C@H]1COCc2cc(C#Cc3ccccc3)ccc21)C(=O)NO	1772647949	LPDBAQYTFCNGSP-UAOJZALGSA-N	366.417	1.502	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@H]2OC(=O)C(=C)[C@H]12	253685089	HTMCLLSRQWRPTN-PGSNGQOISA-N	360.362	1.136	30	1	FDEF	
Cc1ccnc(/C(N)=N/NC(=S)N2CCN(c3ccccn3)CC2)c1	103237877	XOLMYLHJYBRAJB-UHFFFAOYSA-N	355.471	1.102	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3[C@](C)([C@@H](OC(=O)CC(C)C)C[C@H]12)[C@H](O)C[C@@H]1O[C@@]13C	2356518026	CBQFGDQOTBNMNS-XGCFDEFWSA-N	364.438	1.990	30	1	FDEF	
CC1=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2C(C)=CC[C@H](O)[C@]2(C)[C@H](O)CC1	2356539052	ALWWZYJXKOQZBH-OEYLYHFRSA-N	364.438	1.235	30	1	FDEF	
COc1ccc(C/C(=N\N)C(=O)NCCSC)cc1Br	39635988	WBAQWHOEJSDUNI-GZTJUZNOSA-N	360.277	1.794	30	1	FDEF	
CC=C1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@](O)(C=O)[C@H]1C[C@@H]24	2356409765	RYVKHIPFBXTHIQ-YNWKUBOOSA-N	352.434	1.644	30	1	FDEF	
C=C1C[C@]2(CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@@H]2O6)OC1=O	100665334	MVSABGMEQVNJCP-MWGPDUTGSA-N	369.417	1.418	30	1	FDEF	
N=C(N)c1ccc(O)c(/C=N\CC/N=C/c2cc(C(=N)N)ccc2O)c1	103530837	YUJGWDWOHQDFJV-NFXRTZMGSA-N	352.398	1.204	30	1	FDEF	in-vitro
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)C[C@]1(C)[C@@H](O)CCC(=C)[C@H]21	2356529667	OUOLTOTTXYKBAH-KOVNWGBHSA-N	362.422	1.672	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@]2(C)O[C@@H]2CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)C(=C)[C@]12O	2356550750	YQGDTKJBNXASAN-LYIFSASXSA-N	364.394	1.186	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C3C(=O)O[C@@H]3[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@H]12	2356660959	WRTAOKRTHZOKQC-ANZRJLARSA-N	374.389	1.765	30	1	FDEF	
C/C(=N\NC(=N)N)c1ccc(Oc2ccc(/C(C)=N/NC(=N)N)cc2)cc1	66258509	IYZZCNSHNSLCKV-ASIDMNOUSA-N	366.429	1.893	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H]([C@H](O)C[C@H]1[C@H]2O)[C@@]12CCC[C@@](C)(COC1)[C@H]2C[C@H]3OC	504581605	RLKBGLRQBABHLC-PCIIWVAQSA-N	362.466	1.711	30	1	FDEF	biogenic
N#Cc1ccc(O[C@H]2CN[C@H](C(=O)N3CCCN(C4CCC4)CC3)C2)cc1	49089502	DCLRBWCBZZADCC-UXHICEINSA-N	368.481	1.754	30	1	FDEF	
C=C(C(=O)O[C@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@@]12C)[C@@H](C)O	40872926	SUQFZABZUSAQSY-MMTKZGGZSA-N	360.406	1.734	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)C[C@@H](O)/C=C(\CO)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238766887	LMMIAIJOVZTZBV-HCVLYDNKSA-N	362.422	1.982	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1/C=C2/CC[C@@H]3O[C@]3(C[C@@H]3OC(=O)C(=C)[C@H]31)[C@@H](O)OC2	238779097	JESBWCSVEJQENS-ZNBIVFLYSA-N	362.378	1.169	30	1	FDEF	
N[C@H](CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO	96902000	TZYXPQOEDPWOHU-CQSZACIVSA-N	352.437	1.444	30	1	FDEF	
COc1ccc(NC(=O)C2=C/C(=C3/C=CC(C)=CC3=O)NN2)c(OC)c1	103917484	PKWDXKPVQLZOOX-FYWRMAATSA-N	353.378	1.973	30	3	FDEF	
C=C1CC(=O)CC(COC(C)=O)=C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H](OC(C)=O)C1	2356485281	ZWTOEUGVCUAKAN-BZSNNMDCSA-N	362.378	1.815	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@H]2CC(=O)C(=C)[C@@H]21	2356560485	ZZRXABMDCRXLOC-GPZWCRHOSA-N	358.390	1.800	30	1	FDEF	
C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(CO)=C2[C@H]1OC(C)=O	2356571384	PYOQAXABPHAOEL-PNFRGXEZSA-N	350.411	1.961	30	1	FDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@H](O)C[C@@H]1O)[C@H]2[C@@H]3C(=O)OC	2356584209	WWNHRCUKPPVQCB-OOHFRYAHSA-N	362.422	1.195	30	1	FDEF	
C=C1[C@H](O)[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC(=O)[C@@H]12	2356624594	ZDPNAQGHTKJFQX-PYTCMNEWSA-N	358.390	1.654	30	1	FDEF	
O=C1C=C[C@]23Oc4ccc(O)c5c4[C@](Oc4cccc1c42)(O3)[C@@H]1O[C@@H]1[C@@H]5O	38931964	PEMPTCPFSPBRLS-WAPOTWQKSA-N	364.309	1.766	30	1	FDEF	
C[C@H]1Cc2cc(Br)c(F)cc2[C@]2(COC(C(=O)O)=CC2=O)N1	587836038	RHJYUBSPTGWRSE-ZIDLFYJRSA-N	370.174	1.886	30	1	FDEF	
COc1ccc(S(=O)(=O)N(CC(=O)NO)C[C@H]2C[C@H]3CC[C@H]2C3)cc1	1772621343	DBYKGHBSECSKEY-MELADBBJSA-N	368.455	1.628	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@]1(C)[C@@]21CO1	27655301	MQZSNQVROSOYJP-AEZJXXPFSA-N	350.411	1.110	30	1	FDEF	
C=C(CO)C(=O)O[C@H]1C[C@@]2(C=O)O[C@@H]2CCC(C)=C[C@H]2OC(=O)C(=C)[C@H]12	1911584653	FBSJJDVUQAMACW-LCEIHVTHSA-N	362.378	1.011	30	1	FDEF	
NC(=O)c1cc(-c2cc(N)cc3[nH]ncc23)cc2c(C#CCCO)n[nH]c12	103236225	XXGMYLSAQWSVKM-UHFFFAOYSA-N	360.377	1.521	30	1	FDEF	
C=C(C(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12)[C@H](C)O	29134058	LSNAIVHCRYSOKW-DWVJVOLGSA-N	362.422	1.670	30	1	FDEF	
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccccc1	2356664818	JPPKBHSVXPZWRP-BZSNNMDCSA-N	361.511	1.240	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@H](CC2=O)C(=C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21	2356814139	BYDOCEQRHMZXMS-TVGNLEROSA-N	362.378	1.010	30	1	FDEF	
C[C@](O)(C#Cc1ccc2c(c1)-n1nc(C(N)=O)cc1C(F)(F)CO2)CF	219459875	KRVHSHMKCCMCOY-INIZCTEOSA-N	365.311	1.527	30	1	FDEF	
C/C=C(\C)C(=O)O[C@@H]1CC(CO)=C2C(=O)C=C(C)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@H]12	238752446	MPSLOJNTSSQWHP-NKSQJKDXSA-N	360.406	1.880	30	1	FDEF	
CCO[P@@](=O)(c1ccncc1)N1Cc2ccccc2C[C@H]1C(=O)NO	299805904	RLVHPDACJUGNSL-LMKMVOKYSA-N	361.338	1.869	30	1	FDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cc(O)nnc1O	587880713	ZFGLOFSVQXUCEC-UHFFFAOYSA-N	352.177	1.905	30	1	FDEF	
CN(Cc1nc2nc(Cl)c[nH]c-2n1)S(=O)(=O)c1ccc(C#N)cc1	586928518	BQXVMSOJKCTIJF-UHFFFAOYSA-N	362.802	1.650	30	1	FDEF	
CNS(=O)(=O)c1ccc(CCc2nc3cc(C#N)c(C#N)cc3[nH]2)cc1	586947396	XNCBWXFFVFOFLK-UHFFFAOYSA-N	365.418	2.000	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)C[C@H](O)[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@H]12	2356406361	UJJPGAYXMNTUGQ-RUEZSYAVSA-N	366.410	1.073	30	1	FDEF	
C=C1[C@H]2CC[C@@H]3[C@@](C2)(C(=O)O[C@@H]2CCC(C)(C)[C@@H]4[C@H](O)OC(=O)[C@]423)[C@@H]1O	2356439919	ICPLPROGYSGGPU-BVNBXJLUSA-N	362.422	1.543	30	1	FDEF	
CN1C(=O)C(C(=O)/C=C/c2coc3ccccc3c2=O)C(=O)N(C)C1=O	103202591	VHSAYTOMSHFAIH-BQYQJAHWSA-N	354.318	1.042	30	1	FDEF	
CC(C)[C@@H]1CC[C@]23C[C@@H]4[C@](C)(O)[C@H](O)[C@@H]5O[C@@]54[C@]2(C)C(=O)[C@H](O)[C@@]13C	2356647526	PRLSSNLHDXJWNM-MFRMEUFNSA-N	350.455	1.278	30	1	FDEF	
N#Cc1cc(Cn2cncn2)cc(-c2ccc(OS(N)(=O)=O)cc2)c1	45365136	QASDJMZDWWGTMO-UHFFFAOYSA-N	355.379	1.447	30	1	FDEF	
C=C1C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(=C)[C@@H](OC(=O)/C=C(\C)CO)C[C@@H]12	238747264	VKUGPCLLDRDZLP-MWQOJQLTSA-N	360.406	1.448	30	1	FDEF	
C=C1[C@H]2C[C@@H](O)[C@@H]3[C@](C2)(C(=O)O[C@H]2CC[C@@]4(C)CO[C@H]5OC[C@@]23[C@H]54)[C@@H]1O	653738908	PADYQJTWJTWLFC-JXNOKIJBSA-N	362.422	1.005	30	1	FDEF	
C=CC[C@@](C)(N)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587257897	QGOTZUJAQISXKM-MRXNPFEDSA-N	350.444	1.334	30	1	FDEF	
CC(C)(c1[nH]cnc1/C=C1\NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H]1CO1	1772587132	RATWVKMLUMJSPH-BRTRMQIGSA-N	366.421	1.284	30	1	FDEF	
CC(C)C1=CC(=O)[C@]2(C)C[C@]3(O)O[C@]4(C(=O)[C@@]13C)[C@@H](O)[C@@H](C)CC[C@@]24O	100778691	GUZTTZMSRBAQKX-JYMSJVCSSA-N	364.438	1.116	30	1	FDEF	endogenous,in-man
C=C(CC(=O)O[C@@H]1C[C@H]2C[C@H](OC(=O)C(C)=CC)[C@@H](C1)N2C)C(=O)OC	2356563709	AOYQAZNNRNVKSE-JJXSEGSLSA-N	365.426	1.762	30	1	FDEF	
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](OC(=O)C=C(C)CO)C[C@H]12	2356604148	VKUGPCLLDRDZLP-CKDIOHLVSA-N	360.406	1.448	30	1	FDEF	
C=C1C[C@](O)(OC(=O)C(C)=CCO)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(C)=CC[C@H]12	2356634784	NVIVIXPXAPLUEY-SMSPYCQASA-N	362.422	1.877	30	1	FDEF	
C=C1C[C@H](OC(=O)CC(C)(C)O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](O)C[C@H]12	2356642395	FSKLYZXJGAAEQB-MWVHIBPXSA-N	362.422	1.670	30	1	FDEF	
O=C1C=C(NCc2ccc(O)cc2)C(=O)C=C1NCc1ccc(O)cc1	299826762	NHRPMWBJCBQEMU-UHFFFAOYSA-N	350.374	1.897	30	1	FDEF	
C[C@](O)(C#Cc1cn2nc(-c3ccco3)nc2c(N)n1)Cc1ccncc1	28336762	IRZFDSHKKISFHN-IBGZPJMESA-N	360.377	1.707	30	1	FDEF	
O=C1CCC2=C1[C@@H](c1ccc([N+](=O)[O-])s1)C1=C(CCS1(=O)=O)N2	103303485	NFCDLVCPEUPLTC-CYBMUJFWSA-N	352.393	1.990	30	1	FDEF	
C[C@@H]1C[C@H](O)C(=O)C(C)(C)C=C[C@@H]2O[C@]23C(=O)O[C@H]([C@@H]2C=COC2)C[C@@H]13	2356647501	PFEZKYMMQCABSH-SZIRVHDESA-N	362.422	1.768	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@H](OC(=O)C(C)=CCO)[C@@H]12	2356690581	CXNHLAGSIGSROR-SQNIBIBYSA-N	362.422	1.984	30	1	FDEF	
N#Cc1c(N2C[C@H]3C[C@]3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12	1911582360	AHMARTYRLOICQF-WYRIXSBYSA-N	353.401	1.343	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H]([C@@H](O)C[C@@H]1[C@H]2O)[C@]1(CO)CCCC(C)(C)[C@H]1C[C@H]3O	49803789	BCIUAQVTZYTSHZ-XUHSIGFGSA-N	350.455	1.039	30	1	FDEF	biogenic,in-vitro
O=C(CN1C(=O)C2(OCCCCO2)c2cc(Br)ccc21)NO	96258361	WHVKYVLUGPYCPC-UHFFFAOYSA-N	371.187	1.281	30	1	FDEF	
C=CCc1cc(NC(=O)NCC)ccc1OC[C@H](O)CNC(C)(C)CO	169317307	ANKWEBQZACZBQT-MRXNPFEDSA-N	365.474	1.657	30	1	FDEF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@]3(CO3)[C@@H]21	2356377694	IYLODBKNRRIKNH-VOQVZEDJSA-N	374.389	1.767	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C/C=C(/C)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	105988033	WQBVXCQSQYBGGT-SQRWWXPTSA-N	362.422	1.982	30	1	FDEF	
CCCCOS(=O)(=O)c1ccc2nc(S(N)(=O)=O)sc2c1	26502657	KVEYUZLRZIDWNI-UHFFFAOYSA-N	350.443	1.449	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)[C@]2(O)OC(=C(C)C2=O)[C@H]1O	35825703	AIDLGOARWPUFNT-LIGLGGLYSA-N	360.406	1.939	30	1	FDEF	
C=C1[C@@H]2CC[C@@H]3[C@@H](O)[C@@]2(C[C@@]2(O)C(=O)C(C)(C)[C@@H](O)C[C@H]12)C[C@@]3(C)O	238730939	SHJUUEXYJXXUEF-OMJJOCQZSA-N	350.455	1.182	30	1	FDEF	
O=C1[C@@H]2O[C@@H]2C2(Oc3cccc4cccc(c34)O2)[C@]23O[C@]12CCCC3=O	26578755	RBWNSRYEACJDLO-GDAAHCPNSA-N	350.326	1.918	30	1	FDEF	
C=C1C[C@@]23C[C@H]1C[C@H](O)[C@@H]2[C@]1(C)CC[C@H](O)[C@](C)(C(=O)O)[C@H]1[C@H]3C(=O)O	2356553446	ZNXWNDXTTDNJKD-MTQFPOOYSA-N	364.438	1.902	30	1	FDEF	
COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)c2ccc(C#N)cc2)cc1	2356571724	ABLKNHNSIPMDCZ-VJANTYMQSA-N	352.390	1.575	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)[C@H](C)CC)[C@]3(C)[C@@H](O)[C@@H]12	2356609424	ZYRGDDGUVWVJPL-VFYMQIQLSA-N	366.454	1.830	30	1	FDEF	
C[C@@H]1CC/C(=N/Nc2ccccc2C(=O)O)c2ncc(C(=O)NO)c(=O)n21	40465901	YZDOFYWRPVZVQD-ACLKWTDMSA-N	371.353	1.232	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)[C@]3(O)CC[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	238758730	SSPTWKWBHXIOBY-YSXWWNSISA-N	366.410	1.232	30	1	FDEF	
C[C@](CCc1cc(-c2cccc(F)c2F)no1)(C(=O)NO)S(C)(=O)=O	95555042	UXZJOVOZTJESLL-HNNXBMFYSA-N	374.365	1.861	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@H](O)[C@H](OC(=O)C(C)C)[C@@H]12	2356384814	NRPGUDNCWXEGHR-OMDXXEBNSA-N	350.411	1.911	30	1	FDEF	
CCC(=O)CCC=CC1=C(CO)[C@H](O)[C@H]2O[C@]2(CC=C(C)C(=O)O)C1=O	2356438489	HXIWCEVPZJLOTE-KVSKMBFKSA-N	364.394	1.093	30	1	FDEF	
C=C1C[C@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)CC[C@H]1O	238734471	CFVDWETUWOVTAN-FXMYBAHSSA-N	364.394	1.751	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C3/C(=O)O[C@@H]3[C@@H](OC(=O)[C@@]3(C)O[C@H]3C)[C@@H]12	523041921	WRTAOKRTHZOKQC-KGXVVPRCSA-N	374.389	1.765	30	1	FDEF	biogenic
CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(Br)s1	653777804	GAQIUZBEKIRYHD-UHFFFAOYSA-N	373.250	1.347	30	1	FDEF	
CN1C[C@@]2(Oc3ccccc3C(=O)[C@@H]2C(=O)c2ccco2)C(=O)C=C1CN	587583619	UGKIIDPSHSOYNQ-YLJYHZDGSA-N	366.373	1.450	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)[C@]1(C)[C@@H](O)CCC(=C)[C@@H]21	2356499559	GNTXYCFFUGFYMK-NRISPTDYSA-N	362.422	1.670	30	1	FDEF	
C=CCOn1cc(C(=O)O)c(=O)c2c3sc(=O)n(CC=C)c3ccc21	39215009	ICWDQYBSLFMHPK-UHFFFAOYSA-N	358.375	1.877	30	1	FDEF	
CC[C@@H](C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@]21C	238735347	NRSVTYRRWZNLKW-QHOKFKIWSA-N	364.438	1.894	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@H](O)C(=C)[C@@H]1C(=O)C=C(C)[C@@H]12	238770252	ZDPNAQGHTKJFQX-QZYQCRMVSA-N	358.390	1.654	30	1	FDEF	
C=CCc1cccc2nc([C@H](CCC(=O)O)NC(=O)[C@H](N)CC(=O)O)[nH]c12	587217975	DOKPTGZQBLLZBF-YPMHNXCESA-N	374.397	1.116	30	1	FDEF	
CCCCCCC#Cc1cc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2o1	44053516	HEDJMBGZPDZOJB-GVDBMIGSSA-N	360.410	1.952	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/[C@@H](OC(C)=O)C[C@@]3(C)O[C@H]3[C@@H](OC(C)=O)[C@H]12	238766927	BBZYUNALZUZFRA-DMEQUMOMSA-N	364.394	1.845	30	1	FDEF	
Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1/C=N\C12CN3CN(CN(C3)C1)C2	1779584243	GZVCUMZSXLZWEQ-IOXNKQMXSA-N	372.860	1.104	30	1	FDEF	
CO/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169369082	VWOIFQZBOVNOIX-VIUXICBPSA-N	370.449	1.959	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CCO)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H]1C(=C)CO	2356660909	VKSVJJJVFPRTAL-GJGMQZNTSA-N	364.438	1.775	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(COC(C)=O)=CCCC(CO)=C[C@H](OC(C)=O)[C@@H]12	2356742231	CMMLHGCLSSNUIF-RCCFBDPRSA-N	364.394	1.608	30	1	FDEF	
C/C=C/C(=O)OCC1=C[C@H]2O[C@](C)(OC)[C@@](C)(OC)O[C@@H]2[C@H](F)C1=O	28891988	NNALZWUBEXBORX-OUNDHZOWSA-N	358.362	1.462	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]12	36378780	VOOFFTMORIBISQ-GVRWAEMTSA-N	350.411	1.673	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(CC=C)c1=O)[C@@H](c1ccccc1)CN2	82209940	AIXSOQXWNTVZJO-CQSZACIVSA-N	352.394	1.726	30	1	FDEF	
CCCCCCCCCCCC[C@]1(C(=O)O)OC(=O)[C@H](O)[C@]1(O)C(=O)O	137833739	FDNNUUDWWYILJQ-VHSSKADRSA-N	374.430	1.854	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C(=O)O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	100778395	HILUWRPVFKJTAD-FTACNGKHSA-N	362.378	1.345	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]([C@@H](OC(=O)C(C)=CC)[C@H]12)[C@@](C)(O)CC[C@H]3O	2356456101	RDPOODRUMBKGIJ-PVWYTQBRSA-N	364.438	1.894	30	1	FDEF	
N#Cc1nccnc1N1CCN(C[C@]2(c3ccc(F)cc3)CCOC2)CC1	19223783	HCIBDEAGXUWMKD-HXUWFJFHSA-N	367.428	1.968	30	1	FDEF	
CC(=O)O[C@H]1C[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@@H]1N2C	169361168	VWLYBAPMGHPDLB-FSDCSDTHSA-N	353.440	1.867	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=C)CO)[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]1C(=C)CO	2356315432	ZILXUOPJSCHIRQ-ZBKXOCMDSA-N	350.411	1.385	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O)[C@@]3(C)C[C@H]12	6031430	AXCKGAMPGDLORG-KKMGJOHJSA-N	366.410	1.375	30	1	FDEF	
CCOC(=O)/C(C#N)=c1\s/c(=C/Nc2ccccc2F)c(=O)n1CC	101204585	IAQKTFXXNGYFFJ-DECHVDIESA-N	361.398	1.156	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@]1(C)[C@H](OC(=O)C(C)=CC)[C@@H](O)C=C(C)[C@@H]21	2356425194	IYEXRBSLHNANIW-BGFMRKSYSA-N	362.422	1.670	30	1	FDEF	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCS)c1cccnc1	27711642	GSTXBAITSUAMQG-QGZVFWFLSA-N	368.462	1.950	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)CCC=C(COC(C)=O)C[C@H](OC(=O)CO)[C@@H]12	2356451171	UVVWFZPOMJGETF-YRINGNFDSA-N	366.410	1.688	30	1	FDEF	
C=C1CC(=O)CC(COC(C)=O)=C[C@@H]2OC(=O)C(=C)[C@@H]2[C@@H](OC(C)=O)C1	2356485283	ZWTOEUGVCUAKAN-OKZBNKHCSA-N	362.378	1.815	30	1	FDEF	
N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3cccc(CC(N)=O)c3)c2c1	96282694	WNZCUVYMPKHQGT-UHFFFAOYSA-N	371.356	1.078	30	1	FDEF	
CN(C)C[C@H](NC(=O)c1cccc(-c2ccccc2)c1)C(=O)NCC#N	621428598	DNCKHWHGRCNESS-SFHVURJKSA-N	350.422	1.653	30	1	FDEF	
CC1(C)Oc2ccc(C#N)cc2[C@H](N2CCCC2=O)[C@H]1OP(=O)(O)O	1857594380	JRUHOGHWZXTUMZ-LSDHHAIUSA-N	366.310	1.871	30	1	FDEF	
N#Cc1ccc(S(=O)(=O)N[C@@H]2[C@H](c3ccccc3)C[C@H](O)[C@H]2O)cc1	2356286650	JYNMSZBKNFVNAK-WNRNVDISSA-N	358.419	1.114	30	1	FDEF	
C#CCn1c(=O)c2c(nc3n2CCCN3c2ccc(F)cc2)n(C)c1=O	103251251	DIUGFASVSFQUSJ-UHFFFAOYSA-N	353.357	1.211	30	1	FDEF	
O=C1[C@H]2[C@H](C(=O)N1O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1	102956389	PNWCGRZCAGUPRZ-HZPDHXFCSA-N	351.362	1.620	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(CO)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356482469	NTVXUOCTXZYKAY-KZNAEPCWSA-N	362.422	1.984	30	1	FDEF	
C=C1C[C@H](OC(=O)[C@H](C)CO)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](O)C[C@H]12	2356638033	PMEAIKAPEVRFCE-DTDHWRJLSA-N	350.411	1.217	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(=O)C(C)=CCO)=C[C@@H](O)[C@H]12	2356684146	KJJWPGMBKPQMMD-KURKYZTESA-N	362.422	1.984	30	1	FDEF	
CC1=C[C@@H]2[C@H](CCC3=C[C@@](O)(C[C@]4(C)O[C@@H]4[C@@H](O)[C@@H]1O)OC3=O)C2(C)C	2356834575	KCRMGLIMHPFMLZ-AMGUTXRSSA-N	364.438	1.440	30	1	FDEF	
COc1cc2c3c(c1)O[C@@]1(c4ccccc4OC(=O)[C@H]1[N+](=O)[O-])[C@@H](C2)C3=O	587431666	PYXFIJHVYKOHIA-WILYLXEWSA-N	367.313	1.902	30	1	FDEF	
N/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	6092286	RCNYWXCENWWKDS-VTRZFGTDSA-N	355.438	1.271	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H]3O[C@]3(C)[C@H](O)[C@H](OC(=O)C(C)C)[C@H]12	2356384811	NRPGUDNCWXEGHR-OKDOHPPQSA-N	350.411	1.911	30	1	FDEF	
C[S@@](=O)CCOc1ccc(-c2cc([S@@](C)=O)c(C#N)c(=O)o2)cc1	28352237	CEQQBYBAXXAWOG-ZEQRLZLVSA-N	365.432	1.673	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@@]3(OC(C)=O)C[C@@H]12	2356654240	XUKALFGLKSNDRK-NUHSKBHPSA-N	352.383	1.129	30	1	FDEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@]1(O)[C@H](O)C[C@@]1(O)[C@@](C)(C(=O)O)[C@@H](O)CC[C@]21C	2356817899	DOOJPBCOLMBTDD-NLYBQUHDSA-N	366.454	1.234	30	1	FDEF	
CC(=O)N(O)C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1	217072832	FIHUHKNMZVROPU-CYBMUJFWSA-N	353.350	1.225	30	1	FDEF	
COc1ccc(S(=O)(=O)N(CCC(=O)NO)c2ccccc2)cc1	34033180	MGDNMAPCGGZGCJ-UHFFFAOYSA-N	350.396	1.786	30	1	FDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C(\C(=O)O)[C@@H](O)CO	238766207	CBJRVSWMDLZAQD-YVSCKERRSA-N	368.470	1.483	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@](C)(O)C(=O)C[C@H](O)[C@H](C)C[C@@H]2OC(=O)C(=C)[C@@H]21	238770903	JMWXLCAYNMCYTJ-YTAWPXACSA-N	366.410	1.073	30	1	FDEF	
O/N=C1/CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	146165043	VSMZDSHOLWUWRG-GBYOBJPDSA-N	356.422	1.787	30	1	FDEF	
C=CC[C@]12CC(=O)[C@H](O)[C@](OC)([C@@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2O	685935552	HFRUTFXBVKAWAM-NUWPPSGTSA-N	360.406	1.791	30	1	FDEF	biogenic,in-vitro
CNC(=O)[C@@H](CCc1ccccc1)NC(=O)[C@H](CC(=O)NO)CC(C)C	3873575	FQRZOEBSTPAQBJ-JKSUJKDBSA-N	363.458	1.408	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2C1=CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)OC	2356586239	QWVAVLNJMKTOCF-RKPGQNQASA-N	362.422	1.665	30	1	FDEF	
C[C@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)CC#N	215751022	PJHPPULKWBESQM-SFHVURJKSA-N	354.341	1.197	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]1(C)[C@H](C[C@@H]3O)[C@](C)(C(=O)O)C[C@H](O)[C@@H]1O	84617615	OQJXOOXQHWUZEZ-FAIRXIINSA-N	364.438	1.132	30	3	FDEF	
C=C1[C@H](O)[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	257548893	TVHWJBUVLOSPPI-MPJWDJIMSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
O=C(CCS)NCCCNC(=O)c1cc(-c2ccc(F)cc2)[nH]n1	653692119	JMDVNTVQHPLYAN-UHFFFAOYSA-N	350.419	1.772	30	1	FDEF	
Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CO)n1	587885691	RSGCZPIIWLJJNC-UHFFFAOYSA-N	352.221	1.930	30	1	FDEF	
CC(C)[C@@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	11688133	BVOSNWUHKBINDI-HIFRSBDPSA-N	361.398	1.448	30	1	FDEF	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@H]2C(=O)CO	2356345011	IIBOWSHDTFRYKU-CIRIMDQESA-N	362.466	1.926	30	1	FDEF	
O=C1CCC2=C1[C@@H](c1csc([N+](=O)[O-])c1)C1=C(CCS1(=O)=O)N2	103302842	OGBNKWVFNFZJFQ-GFCCVEGCSA-N	352.393	1.990	30	1	FDEF	
O=C(O)C(=O)/C=C(\O)c1ccc2ncc(/C(O)=C/C(=O)C(=O)O)c(O)c2c1	101083057	BFJBLHQIHXGRDD-VQCVYIJISA-N	373.273	1.046	30	1	FDEF	
CCOC(=O)[C@@H]1[C@@H](c2cccc(C#N)c2)NC(=S)N[C@@]1(O)C(F)(F)F	66066452	UPUGJZNUONSAAN-WDMOLILDSA-N	373.356	1.507	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C(=O)C[C@H](O)[C@](C)(O)C[C@H](OCC(C)C)[C@@H]12	2356755272	WIAFBXPGOMBRSI-NLEPDTAZSA-N	352.427	1.547	30	1	FDEF	
C[C@@H]1CC(=O)C2=C3C(=O)O[C@@](C)(CC[C@@]31C)[C@H](O)CC[C@@]1(C)O[C@@H]1C2=O	2356851249	QFMWMKVLBLQRMM-GREUAJCXSA-N	362.422	1.875	30	1	FDEF	
CCc1c(C)cc2c(c1O)C(=O)C1=C(C2=O)C(C)(C)O[C@@]1(O)C(=O)OC	13366067	YRVWWGFREKZPIN-LJQANCHMSA-N	360.362	1.609	30	1	FDEF	biogenic,in-vivo
C=C1C[C@@H](OC(=O)/C(C)=C/C)[C@H]2C(=C)C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C[C@H]1O	33953925	SDFKKMBWIQKUOQ-YGOJPMLGSA-N	362.422	1.980	30	1	FDEF	
CCCCCCCCC(=O)Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1	44069890	UFEOSEDQAPMLEZ-HOTGVXAUSA-N	353.419	1.796	30	1	FDEF	
N#CC12CC3C[C@@H](C1)C(NC(=O)c1cnn4cc(CCO)cnc14)[C@@H](C3)C2	653795670	RHKYVIRASHBZCS-AXXLOQQUSA-N	365.437	1.712	30	1	FDEF	
O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)CCc1ccccc1	13797707	ZQJORJBIVFLYIE-QGZVFWFLSA-N	360.435	1.491	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)CCC=C(COC(C)=O)C[C@@H](OC(=O)CO)[C@H]12	2356451170	UVVWFZPOMJGETF-NFBAFIMDSA-N	366.410	1.688	30	1	FDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@]1(CO)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	2356517028	UAKKWAVFAPTAOA-LPAUHLBQSA-N	364.438	1.904	30	1	FDEF	
CCCC=CC=CC(O)=C1C(=O)N[C@H](C[C@](O)(C(=O)O)C(C)C)C1=O	2356626819	KFPNOBOIRHFOMC-KZULUSFZSA-N	351.399	1.640	30	1	FDEF	
CC(=O)OCC1=C2CC[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)C(C)=C[C@H]2OC1=O	2356642924	ZKDPUKMFEKUQOZ-FAJBIJEISA-N	364.394	1.991	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(=O)C(C)C)[C@@]1(C)CCC(=O)[C@@]21O	2356687409	PAWUSGXRJIBLEE-IXNSMNPASA-N	350.411	1.794	30	1	FDEF	
N#Cc1ccc(-c2cccc(OS(N)(=O)=O)c2)cc1Cn1cncn1	45394465	RMJBGGPBDHSECM-UHFFFAOYSA-N	355.379	1.447	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)[C@]1(C)C(=O)C=C[C@@H]1[C@H](C)[C@H]2O	238753224	UQFKZAAOUCMTRM-RFHGFXLUSA-N	360.406	1.734	30	1	FDEF	
C=C1[C@H]2CC[C@]3([C@@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](O)[C@@]4([C@@H]1N(CC)C5)[C@@H]3[C@H]2O	95912793	DHFGSUNKOXDUNF-ORHDGNPGSA-N	359.510	1.792	30	1	FDEF	biogenic,in-vitro
C[C@]12C[C@@H]3O[C@@]34[C@@H](CCC3=CC(=O)C=C[C@@]34C)[C@H]1CC[C@@]2(O)C(=O)CO	1857623198	WQMGIEOKPKMWEY-WHHWDQFOSA-N	358.434	1.718	30	1	FDEF	
CC(=O)NC[C@H]1CN(c2ccc(-n3ccc(/C=N\O)c3)c(F)c2)C(=O)O1	3918629	LUVHGRNPRGQJBT-IYBLZUMKSA-N	360.345	1.886	30	1	FDEF	
C[N+](C)(C)[C@@H](CSC[C@@H](C#N)NC(=O)Nc1ccccc1)C(=O)O	28097952	YFUOPMFUFNGWCK-KGLIPLIRSA-O	351.452	1.593	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(=O)C(=CC)CO)=C[C@H](O)[C@@H]12	2356558167	NNYNSZLGEMFPBE-RCCFBDPRSA-N	362.422	1.984	30	1	FDEF	
CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)cc1	73141116	GUWQAJCCRRPXME-UHFFFAOYSA-N	362.411	1.300	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)C[C@H](CC)N2	82208438	UMWLJVVEEVTQJZ-AWEZNQCLSA-N	372.400	1.916	30	1	FDEF	
C/C(=N\OCCN)c1cnc2nnn(Cc3ccc4ncccc4c3)c2n1	96170336	FKDCFTCWGQQZSP-WYMPLXKRSA-N	362.397	1.517	30	1	FDEF	
CN(CCC#N)C(=O)N1CCC[C@@]12CCN(c1ncnc3[nH]ccc13)C2	169698954	ANCWGBJTBAFDIC-SFHVURJKSA-N	353.430	1.968	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12)O3	104558803	BMVJFNLJSZHNNS-YCMAHICDSA-N	374.389	1.527	30	1	FDEF	
C=C1[C@@H](OC(C)=O)C[C@@H]2[C@H](C=C(C)[C@@H](OC(C)=O)C[C@H]1O)OC(=O)[C@@H]2C	2356388177	VMFZQKTXDRFQMA-JZPLWAISSA-N	366.410	1.685	30	1	FDEF	
C=C1C(=O)[C@@]23CC[C@]4(O)[C@](C)(C(=O)O)CCC[C@]4(C)[C@@H]2[C@@H](O)[C@@H](O)[C@@H]1C3	238788053	YQRGOJPHCPVSIO-DXENPPHDSA-N	364.438	1.276	30	1	FDEF	
C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@]57[C@@H]([C@H]2C[C@H]1C[C@]37O)N4[C@@H]6O	255264820	SLIMTSISPNWMCS-XOBKPFOFSA-N	371.477	1.827	30	1	FDEF	
O=C(O)C(=O)/C=C(\O)c1cc(/C(O)=C/C(=O)C(=O)O)c2ccccc2n1	100917241	HHBSEHHTLVCOKQ-QXFGSWAMSA-N	357.274	1.340	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]12	2356620536	WCFCRMUJJLMZMM-NCOADZHNSA-N	350.411	1.672	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(=O)C(C)=CCO)=C[C@H](O)[C@@H]12	2356684148	KJJWPGMBKPQMMD-RCCFBDPRSA-N	362.422	1.984	30	1	FDEF	
C=C[C@H](c1ccccc1)[C@@]1(OC(C)=O)C(=O)C(=O)O[C@H]1[C@@H]1COC(C)(C)O1	31870584	RKSAATWCHUBICD-TXDAXLQXSA-N	374.389	1.904	30	1	FDEF	
O=C1C=C[C@@H](O)[C@@H]2[C@@H]1CC[C@H]1C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12	7998766	NGTIWVOQCYYWJU-VBFCOWFPSA-N	369.373	1.043	30	1	FDEF	
C/C=C/c1ccc([C@@H]2[C@@H](CO)N(C(=O)CN3CCOCC3)[C@H]2C#N)cc1	95898288	KJLVFPZXKUGLPF-HRQNTSHBSA-N	355.438	1.231	30	1	FDEF	
C=C(CN(C)C)c1nc2ccc(S(=O)(=O)N3CCOCC3)cc2[nH]1	587189898	DVIBIPGSLDMKLQ-UHFFFAOYSA-N	350.444	1.159	30	1	FDEF	
CCCCCCCCCC=CC=CC(=O)[C@]1(O)C(=O)N[C@@H](CO)[C@H]1O	2356427942	ROSLZQBQMUZUCK-KVSKMBFKSA-N	353.459	1.391	30	1	FDEF	
COc1ccc2c3c1O[C@H]1C(=O)/C(=C/N(C)C)C[C@H]4[C@H](C2)N(C)CC[C@@]314	29234740	IGEDSEKZRDPCKN-RTVBXKICSA-N	354.450	1.989	30	1	FDEF	
C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(COC(C)=O)=C2[C@@H]1O	2356470684	CKTNEGXAHGGFDC-FZXCNUEYSA-N	350.411	1.961	30	1	FDEF	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)cn4)cc3OC[C@@H]12	73164377	KNWILMGTXDXKDG-WMZOPIPTSA-N	364.361	1.843	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)[C@H](OC(C)=O)CC[C@@](C)(O)[C@H]3[C@@H](OC(C)=O)[C@H]12	40380646	CHXVTGFPYRYMMI-XNTGMIQRSA-N	366.410	1.519	30	1	FDEF	
C#Cc1cc(Oc2cnc(NC(CO)CO)nc2N)c(C(C)C)cc1OC	148174792	LPGLKUSOHYEFPE-UHFFFAOYSA-N	372.425	1.730	30	1	FDEF	
CO[C@H]1OC(C(=O)NCCCN(C)C)=CC2=C1C(=O)c1ccccc1C2=O	1887562	PFPVQJAKWPMYDX-FQEVSTJZSA-N	370.405	1.317	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]12	2356450331	PKEFTLXVPFZWFQ-XJWCYLOLSA-N	362.422	1.980	30	1	FDEF	
COC1=C[C@H](C(=O)NCCNC(C)=O)[C@@]2(C)Cc3ccccc3[C@H]2CC1=O	38142282	VODMCNXFEHACFM-LZJOCLMNSA-N	370.449	1.704	30	3	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(/C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@]12O	140983720	FZIMMWCUIWUUCH-LRWNFYNMSA-N	350.411	1.814	30	1	FDEF	
C=C1[C@H]2C[C@]3([C@@H](C[C@H]2O)[C@]24CCCC(C)(C)[C@H]2[C@H](O)[C@@]3(O)OC4)[C@@H]1O	238749365	ZBCOUNJINMQRJC-BVVIVVABSA-N	350.455	1.197	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C\C)[C@H]12	238776830	TVTQPSMVJQOVBL-ZZRWZUCJSA-N	364.438	1.750	30	1	FDEF	
C=C(C(=O)O[C@@H]1C/C(C)=C/[C@H](O)C/C(C)=C/[C@H]2OC(=O)C(=C)[C@@H]21)[C@H](C)O	238749437	ZUWTXBAXVWIFMS-LXBXNPOCSA-N	362.422	1.980	30	1	FDEF	
CCOC(=O)[C@]12C(=O)C=C3C=Cc4ccc(OC)c(O)c4[C@@]31CCN2C	238786592	UGIQUTOYWQRVGD-WOJBJXKFSA-N	355.390	1.812	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@H](OC(=O)CC(C)C)[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O	238746160	PPHALYJHOZQUDO-SMXKLBMPSA-N	366.454	1.974	30	1	FDEF	
C=C[C@]1(CO)C[C@@H]2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H](O5)[C@@H]1O	253632465	DMJBQGHBXFMVMS-CTUJVLFWSA-N	357.450	1.500	30	1	FDEF	
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)c1ccccc1	13492518	XCZAXNGSRFVDGR-DLBZAZTESA-N	358.442	1.824	30	1	FDEF	
N#Cc1nc(N2CCOCC2)[nH]c(=Nc2cccc(OC(F)(F)F)c2)n1	1857767813	ZMSBHJFNUGWVEG-UHFFFAOYSA-N	366.303	1.644	30	1	FDEF	
CC(=O)OC[C@@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@H](O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	1726298	AUGQEEXBDZWUJY-LAPUOKMJSA-N	366.410	1.125	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356619787	TVTQPSMVJQOVBL-KYOHSQKVSA-N	364.438	1.750	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C3C(=O)O[C@@H]3[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	2356660961	WRTAOKRTHZOKQC-JYHQTVQISA-N	374.389	1.765	30	1	FDEF	
C=C1[C@H](O)[C@@]23CC[C@@H]1C=C2[C@H](C(=O)OC)[C@@H]1[C@@]2(C)C(=O)O[C@]13CC[C@@H]2O	2356783711	MALNZFMESUARAT-JBSIBMNGSA-N	360.406	1.116	30	1	FDEF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(COC(CN3CCOCC3)=CC1=O)O2	587399004	KAWULWPRPCGHFM-LJQANCHMSA-N	358.394	1.097	30	1	FDEF	
NCCn1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890475	IVZIZLDFOBDUJA-UHFFFAOYSA-N	351.237	1.859	30	1	FDEF	
C/N=C(/C#N)[C@]1(C(=O)O)N[C@@H](C)Cc2cc(Br)c(F)cc21	587743166	WAUAONOZQLNFPD-QRNVDETNSA-N	354.179	1.997	30	1	FDEF	
O=C(NCc1ccc2c(c1)OCO2)C1=C/C(=C2/C=C(Cl)C=CC2=O)NN1	103918007	NPFQJUHETQBBSY-OUKQBFOZSA-N	371.780	1.539	30	3	FDEF	
CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C1/Nc3ccccc3C1=O)C(=O)N2	100574587	VXSAWCSFCUFPSH-NXVVXOECSA-N	369.402	1.909	30	1	FDEF	
CC[C@]12C[C@](O)(COC)C3=Nc4ccccc4[C@]34CCN(C(=O)[C@@H]3O[C@H]31)[C@H]42	2356563664	LRYKBTKXTCTREJ-VSAURAEQSA-N	368.433	1.570	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@](C)(O)[C@@H]1[C@H](O)C=C(C)[C@H]21	2356598063	DJRGCAIZVJJQNU-IFBNNOTLSA-N	362.422	1.670	30	1	FDEF	
C=C1[C@H]2CC(=O)[C@@H]3[C@]4(C)CCC[C@](C)(CO)[C@@H]4C[C@H](O)[C@]3([C@H]2O)[C@@H]1O	2356729241	PMYOFNQCRLZIEX-NGSBWHBLSA-N	350.455	1.039	30	1	FDEF	
CNC(=O)OCc1c2c(n3c1[C@H](OC(C)=O)CC3)C(=O)C=C(OC)C2=O	28011675	FZZFTXLENIXYMB-LLVKDONJSA-N	362.338	1.261	30	1	FDEF	
C[C@@H]1CO[C@H]2C3=C(C(=O)C=CC3=O)[C@@H]3OC(=O)[C@@H]4C[C@@H]5CC[C@@H]1[C@@H]5[C@@H]2[C@H]43	195471499	SBDBJWBHRZQCQD-CMAWMFONSA-N	354.402	1.860	30	1	FDEF	
C#CCCOc1oc(=O)c2cc(NC(=O)CNC(=N)N)ccc2c1Cl	84714605	UYQKJGLUYHXBGB-UHFFFAOYSA-N	362.773	1.270	30	1	FDEF	
CCCCCCCC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1	44431144	VGCZOPNRYSOTAW-UKRRQHHQSA-N	354.403	1.620	30	1	FDEF	
C#CC[C@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	13520847	FVYBFRCALRJYHO-SFHVURJKSA-N	374.418	1.374	30	1	FDEF	
COC(=O)[C@]1(O)C(=O)[C@@]2(CC=C(C)C)C[C@@H](O)C(C)(C)OC2=C1C(C)=O	1857582562	ZQRQLDLOXZSDNY-ZUSMLRIVSA-N	366.410	1.219	30	1	FDEF	
C[C@@H](CC#N)N=c1nc(-c2cccc(Cl)n2)[nH]c(=N[C@@H](C)CC#N)[nH]1	1857772932	NTLZDWVSKRAINR-QWRGUYRKSA-N	356.821	1.859	30	1	FDEF	
C=CCc1cc(CCC(=O)NC)ccc1C#C[C@]1(O)CN2CCC1CC2	27657284	SMXNLJJCTDDAFT-QFIPXVFZSA-N	352.478	1.902	30	1	FDEF	
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)[C@@H](C(=C)C)C(=O)[C@]2(O)O[C@@H]1C(=O)[C@@H]2C	35876686	NIQKJNWQAXDCEX-PSMQNFTCSA-N	360.406	1.878	30	1	FDEF	
C=C1C[C@@H](O)[C@@H]2[C@@H](C(=O)OC[C@]23CCC[C@@]2(C)CO[C@@H](OC)[C@H]23)C1=O	238749101	JJBNDYFPSDEMBS-IQDZJNSZSA-N	350.411	1.461	30	1	FDEF	
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CC3CC3)cnc2O[C@@H]1CN(C)C	95726587	HFIRZKUFFXEASU-SPYBWZPUSA-N	371.481	1.625	30	1	FDEF	
C=CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](Nc3nccc(C4CCCC4)n3)CO[C@H]12	5434007	ZAOOWAOCDNJVDY-YLFCFFPRSA-N	374.441	1.993	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C(=O)[C@H](C)CCC[C@](C)(O)[C@H]2OC(=O)C(C)C	2356608694	FVCOWQVZIVEGLE-HZEXJEEUSA-N	368.426	1.153	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@H](OC(=O)C(C)=CCO)[C@H]12	2356690578	CXNHLAGSIGSROR-FGTMMUONSA-N	362.422	1.984	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)C[C@@H](O)C(=C)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	238754081	SDFKKMBWIQKUOQ-LRCRIKIPSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H]([C@H](OC(=O)C(C)=CC)[C@H]12)[C@@](C)(O)CC[C@H]3O	2356456100	RDPOODRUMBKGIJ-PCSKLHLVSA-N	364.438	1.894	30	1	FDEF	
C=C1C[C@@]2(CC[C@]3(O)[C@@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@@H]2O6)OC1=O	100665327	MVSABGMEQVNJCP-NAHVHIFSSA-N	369.417	1.418	30	1	FDEF	
C=C(CO)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(COC(C)=O)=C2[C@H]1OC(C)=O	2356506172	DUURXMLVWHXTHG-PNFRGXEZSA-N	350.411	1.961	30	1	FDEF	
C=C[C@@H]1C(=C)CC[C@@H]2[C@]1(O)[C@H](O)C[C@]1(O)[C@]2(C)CC[C@H](O)[C@@]1(C)C(=O)O	2356817897	DOOJPBCOLMBTDD-ARDBCLQASA-N	366.454	1.234	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)[C@@H](C)CN2	82212673	LCRNTJPPGXRAOR-NSHDSACASA-N	358.373	1.699	30	1	FDEF	
CO/N=C1/CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	146158866	VWOIFQZBOVNOIX-UONYNLDZSA-N	370.449	1.959	30	1	FDEF	
NNc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587887506	PNDGEFXCEQRWCP-UHFFFAOYSA-N	350.209	1.779	30	1	FDEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@@]2(COC(CO)=CC2=O)N1	587833915	IPNHDCAKADAEGQ-ANRSDYALSA-N	356.191	1.793	30	1	FDEF	
N#Cc1nc2nc(-c3nccnc3I)[nH]c2nc1C#N	587186296	HEPIUMBYSQBIIV-UHFFFAOYSA-N	374.105	1.158	30	1	FDEF	
COc1ccc(S(=O)(=O)N2CCSC(C)(C)[C@@H]2C(=O)NO)cc1	13801744	ULILDPSFFUSXJH-LBPRGKRZSA-N	360.457	1.085	30	1	FDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC=C(C(=O)O)[C@@H](O)CO	2356521544	CBJRVSWMDLZAQD-KWVJBRQOSA-N	368.470	1.483	30	1	FDEF	
CC[C@H](C)C[C@H](C)C(=O)O[C@@]1(C)C(=O)C=C2C=C(C(=O)O)NC=C2C1=O	2356533829	AUMZHLMRKNTBMN-ADWYPQAOSA-N	361.394	1.894	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H](O)[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@H](OC(=O)CC(C)C)[C@@H]12	2356540494	ZUXGUWBAUPZABM-QNRLMITESA-N	362.422	1.814	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(CO)C[C@H](OC(=O)C(C)=CC)[C@@H]12	2356551446	GBJGUFYHBCULGL-BDXSIMOUSA-N	362.422	1.982	30	1	FDEF	
CC(=O)N[C@@H]1CCCN(c2ncnc(C)c2C#Cc2ccc(N)nc2)C1	149295878	WOCXCOUVAZGZNW-MRXNPFEDSA-N	350.426	1.267	30	1	FDEF	
CN(C)S(=O)(=O)CCc1nc2cc(C#N)cc(Br)c2[nH]1	586931137	WPXCQKZHRIETBZ-UHFFFAOYSA-N	357.233	1.631	30	1	FDEF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1c(O)ncnc1O	587880611	UGWOKQRCPANUSX-UHFFFAOYSA-N	352.177	1.905	30	1	FDEF	
C=C=CCOc1ccc(S(=O)(=O)N(C)[C@H](C(=O)NO)C(C)C)cc1	13561006	YUELYEUMPBPPER-HNNXBMFYSA-N	354.428	1.557	30	1	FDEF	
CCCCC[C@@H]1OC2=C(C(=O)N3C(C(=O)O)=CSC[C@@H]23)C(=O)[C@@]1(C)O	2356469902	GLOXYNJNKIDEIR-NSTVUXKKSA-N	367.423	1.423	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](O)[C@]1(C)[C@H](OC(=O)C(C)=CC)C[C@@H]3O[C@]3(C)[C@@H]21	2356450203	LJFIXEDWUIJMPO-RMVYBZJPSA-N	362.422	1.911	30	1	FDEF	
CC1=C[C@@H]2[C@H](CCC3=C[C@@](O)(C[C@]4(C)O[C@@H]4[C@H](O)[C@H]1O)OC3=O)C2(C)C	2356834576	KCRMGLIMHPFMLZ-BHJZFYMKSA-N	364.438	1.440	30	1	FDEF	
NCCCC[C@@H](NC(=O)[C@H]1CCCCCC[C@H](CS)C(=O)N1)C(=O)O	27212673	HEYAWAIMRFBOHJ-MGPQQGTHSA-N	373.519	1.070	30	1	FDEF	
CCN(CC)CN1C(=O)/C(=N\NC(=S)NOC)c2cc(Cl)ccc21	66079657	PFTVRQJLUYXZOL-LGMDPLHJSA-N	369.878	1.716	30	1	FDEF	
COc1cc(OC)c(OC)c(C(=O)Nc2nc(CC(=O)NO)cs2)c1	28457769	UZZKYLWHAVGBEU-UHFFFAOYSA-N	367.383	1.469	30	1	FDEF	
N#Cc1c(N2C[C@@H]3C[C@@]3(N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12	1911582357	AHMARTYRLOICQF-JEOXALJRSA-N	353.401	1.343	30	1	FDEF	
COC(=O)NCCc1n[nH]c2c1C(=O)C=C(Nc1ccc(C)cc1)C2=O	45338555	NRLKYFXKKRDVDG-UHFFFAOYSA-N	354.366	1.992	30	1	FDEF	
Cc1nn(Cc2nc3nc(C#N)c(C#N)nc3[nH]2)c(C)c1Br	586978704	COTYBSICRZNISE-UHFFFAOYSA-N	357.175	1.720	30	1	FDEF	
N#Cc1cccc(S(=O)(=O)N2CC[C@@H](Nc3ncnc4[nH]ccc34)C2)c1	1857756378	MCKHNESRNJHRCO-CYBMUJFWSA-N	368.422	1.705	30	1	FDEF	
C#CCn1c(=O)c2c(nc3n2CCCN3Cc2cccs2)n(C)c1=O	103251215	AGZVWXGMVQOACX-UHFFFAOYSA-N	355.423	1.002	30	1	FDEF	
C[C@H](O)CC[C@@H]1O[C@]2(C[C@@H]1O)C[C@@H]1C(=C3CC[C@H](C)O3)C(=O)C[C@H]1O2	2356481234	JACPLNLRQCNGQJ-AJGYMFKJSA-N	352.427	1.824	30	1	FDEF	
COc1ccc(-c2nnc(/N=C/N(C)C)nc2/N=C/N(C)C)cc1OC	135970907	PYNJUODVOANHFL-XOBNHNQQSA-N	357.418	1.999	30	1	FDEF	
Cc1ccc(NC[C@]2(/N=C/c3ccccc3)O[C@H](CO)[C@@H](O)[C@@H]2O)cc1	149134069	ZNMOICNZBWEVDS-PFIAPELZSA-N	356.422	1.335	30	1	FDEF	
CC1=C/C(=C2/C=C(C(=O)NCc3ccc4c(c3)OCO4)NN2)C(=O)C=C1	13121726	DYZJCFAPVHUYJI-BUHFOSPRSA-N	351.362	1.363	30	3	FDEF	
C[C@H](CO)[C@@H]1[C@H](O)[C@H](O)C2=CC3=C(CO)C(=O)CC[C@]3(C)CC[C@]21C	2356382362	XZPHWDDYNZKGQF-UKQBMWHXSA-N	350.455	1.351	30	1	FDEF	
COC(=O)[C@H]1[C@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@@]14CCN3C[C@]21O[C@@H]1C	238755094	ZMWRHHLIXAPLDQ-MWEZALGPSA-N	354.450	1.797	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@H]4O[C@H]4[C@H](OC(=O)/C(C)=C/C)[C@@]3(C)[C@H](O)[C@H]12	238759544	UYJDDGUIDPUWHD-SUXGSYMHSA-N	362.422	1.766	30	1	FDEF	
C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@H]12	255222056	JYGXADMDTFJGBT-CWQYXLLMSA-N	362.466	1.782	30	1	FDEF	
Cc1[nH]nc(C(N)=O)c1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587880184	GTGCJIMFIATZGL-UHFFFAOYSA-N	365.220	1.834	30	1	FDEF	
O=C(O)Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cn1	587885416	HNXYGMNCSUGVFH-UHFFFAOYSA-N	366.204	1.985	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@@]3(CO3)[C@H]21	2356307017	VVMMBNYUQADQMP-QGKMCXCHSA-N	360.362	1.377	30	1	FDEF	
O=c1c2ccccc2nc2n1-c1ccc([N+](=O)[O-])cc1/C2=N\OCCO	26381228	AYOZJVNOAPSHME-XDJHFCHBSA-N	352.306	1.369	30	1	FDEF	
C=C1C(=O)O[C@H](C2=C(C)[C@@H](OC)CC2=O)[C@H]1C[C@H](OC(C)=O)C(C)=O	238785136	YFCFJBAFCGDBSV-QEWYBTABSA-N	350.367	1.299	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(C)=C/CC/C(CO)=C/[C@@H](OC(=O)/C(C)=C/CO)[C@H]12	238754035	FQEUAQSLRTUYJQ-SRRATPGJSA-N	362.422	1.984	30	1	FDEF	
O=C(NO)[C@]1(S(=O)(=O)c2ccc(F)cc2)CCC2(CCNCC2)C1	142804092	QHIZCDREFZNGBI-INIZCTEOSA-N	356.419	1.397	30	1	FDEF	
O=C(O)[C@H]1CNCCN1CCON=C(c1ccccc1)c1ccccc1	299862067	JDRGVBKIJNEWKF-GOSISDBHSA-N	353.422	1.814	30	1	FDEF	
C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]12[C@@H](O)O[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	653733667	CDHUCTWJQVFJAT-YMDFCGPUSA-N	362.422	1.543	30	1	FDEF	
CC[C@H]1C(=O)OC[C@@H]1Cc1c[n+](CC(=O)c2ccc([N+](=O)[O-])cc2)cn1C	169339253	WQMVVLLXCKDODH-WMLDXEAASA-N	372.401	1.845	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CCO)CC(=C)[C@@H]1C[C@@H](O)C(=C)[C@H]12	2356330900	CILZKZHKUCDCRP-OXODIDRGSA-N	360.406	1.448	30	1	FDEF	
C[C@@H](CNC(=O)Cc1ccccc1)NC[C@@H](O)COc1ccccc1C#N	28265109	ZXYUTMCVOFOGOI-QFBILLFUSA-N	367.449	1.635	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(C)=CC(=O)[C@@H]3[C@@]3(CO3)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356629562	JBEHQABLKASLNK-QJUXXTNESA-N	358.390	1.896	30	1	FDEF	
C=C1C[C@]23C[C@H]1CC[C@H]2[C@]12CC[C@H](O)[C@](C)(C(=O)O[C@H]1O)[C@H]2[C@@H]3C(=O)O	238772447	RKYUIUZNLZITJW-BHVNDFBSSA-N	362.422	1.702	30	1	FDEF	
C#CCNC(=O)C1=C[C@H](c2ccc(C#C)cc2)C[C@H](OCCCCO)O1	95798303	UKJAZFVFJWWNRA-AZUAARDMSA-N	353.418	1.920	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@H]2OC(=O)C(=C)[C@@H]21	299811800	HTMCLLSRQWRPTN-GTACMHHNSA-N	360.362	1.136	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1CC2=C[C@H](C[C@@]3(C)O[C@@H]3[C@@H]3OC(=O)C(=C)[C@@H]13)OC2=O	15163705	WIQOUTANBFOBPB-ZNXREDJRSA-N	360.362	1.375	30	1	FDEF	
COc1cc(/C=N/n2c(S)nnc2-c2cnccn2)cc(OC)c1OC	103225631	LZRUNFVLRWPWLG-UFWORHAWSA-N	372.410	1.932	30	1	FDEF	
O=C1Nc2ccc(C(=O)N3CCNCC3)cc2/C1=C1/Nc2ccccc2C1=O	102075116	GUHMOPLIDNNJEV-ZCXUNETKSA-N	374.400	1.704	30	1	FDEF	
C[C@H]1CN1C1=C(N2CCCC2)C(=O)C(N2C[C@H]2C)=C(N2CCCC2)C1=O	101336076	WRPYBPVMOFFOAQ-MJGNDDOPSA-N	356.470	1.161	30	1	FDEF	
C=C([C@H](O)C=C[C@](C)(O)CO)[C@@H]1CC(O)(O)[C@@]2(C)[C@H]1[C@@H]1[C@@H](C)CC[C@H]12	2356638128	SBXPDXWPFXUSCT-PWEGWRRKSA-N	352.471	1.202	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCC=C(CO)C[C@@H]2OC(=O)C(=C)[C@@H]21	2356653681	HWLLDIMNUIOXAQ-MXASKKJJSA-N	350.411	1.673	30	1	FDEF	
CC1(C)[C@@H](O)CC[C@@]2(C)C3=C(CC[C@H]12)[C@H](O)[C@](C)([C@H](O)CO)CC3=O	34578279	VWPFQVSGRWAREJ-NRCWBNPGSA-N	352.471	1.573	30	1	FDEF	
COc1cc(O)c2c(c1O)C(=O)C1=C(C2=O)[C@@H](OC)C[C@H](CC(C)=O)O1	238751755	QNXRINGDKHOPQN-WPRPVWTQSA-N	362.334	1.523	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C[C@H](O)/C(=C/CO)C(=O)O	254145392	MEXBYSAGIOJJTO-QQLCLYKCSA-N	368.470	1.483	30	1	FDEF	
C[C@@H]1C[C@H](O)[C@]2(C)[C@H]([C@H](O)C[C@H](O)[C@]23CO3)[C@@]1(C)C[C@H](O)c1ccoc1	34095901	JIGNCSTXCZEUJU-OUZKRQETSA-N	366.454	1.627	30	1	FDEF	biogenic
CO[C@@H]1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1	653851622	FYSHMMQVBJOBQL-IDKBZEPQSA-N	360.391	1.878	30	1	FDEF	
Cn1c(=O)n(Cc2ccccc2C#N)c2c(N3CCC[C@H](N)C3)ccnc21	205779373	YASROUSXZWELKY-INIZCTEOSA-N	362.437	1.582	30	1	FDEF	
CC1=CCC[C@H]2[C@](CO)(CCC(=CCO)CO)[C@@H](C)C[C@]2(C=O)[C@@H]1O	2356699614	YQPHYWMBRHNPLF-MVBLQPKNSA-N	352.471	1.599	30	1	FDEF	
Cc1ccnc(N/C(O)=N/S(=O)(=O)c2cc(NC=O)ccc2Cl)n1	73405589	HYGIUANFYQPHMM-UHFFFAOYSA-N	369.790	1.722	30	1	FDEF	
C#Cc1cnc(Nc2cnc(C#N)c(O[C@H](C)CN(C)C)n2)cc1NC	95558115	XATZAXDLYCUNCE-GFCCVEGCSA-N	351.414	1.839	30	1	FDEF	
N[C@@H](CCC/N=C/[C@H]1C(=O)Nc2ccc(Br)cc21)C(=O)O	169721073	KUJSDMWFCCJREE-YQBJPJIISA-N	354.204	1.748	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C/C)[C@@H]1O[C@H]3C=C(C)[C@H]2[C@@H]3[C@@]12CO2	525914850	VACITEYYFZYHNT-BDVIPKLKSA-N	358.390	1.705	30	1	FDEF	biogenic
C[C@]12CCC(=O)C=C1CC[C@H]1[C@H]2[C@@H](O)C[C@]2(C)[C@@H]1CC[C@@]2(O)[C@@H](O)CO	256368956	AWWCEQOCFFQUKS-OWDQPKJBSA-N	364.482	1.573	30	3	FDEF	
CC(C)(Oc1ccc(C(N)=O)cc1)C(=O)N(CCC#N)C[C@@H]1CCCO1	299851086	FAIFPSZGPOSSAA-INIZCTEOSA-N	359.426	1.864	30	1	FDEF	
NC(=O)c1n[nH]cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587887931	CMGCSWYLRAPWFY-UHFFFAOYSA-N	351.193	1.526	30	1	FDEF	
CN(C)CCCNc1c(C#N)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-]	1543314	QKTBMGNHNKATKU-UHFFFAOYSA-N	355.320	1.361	30	1	FDEF	
N/N=C1\C(=O)N(C2CCCCCC2)C(=O)[C@H]1C(=O)NC1CCCCCC1	102932290	FLOBZJGGKNBVQV-QJIFYWSCSA-N	362.474	1.848	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21	2356451323	BMZQSJPEGUQSCC-SPABQMGBSA-N	362.422	1.672	30	1	FDEF	
C=C(COC(C)=O)[C@@H]1CC[C@H](C)[C@H]2CC(=O)C(CO)=C2[C@H]1OC(C)=O	2356571385	PYOQAXABPHAOEL-UPCNBGPOSA-N	350.411	1.961	30	1	FDEF	
CC1=C[C@@H]2OC(=O)[C@]3(C)O[C@]23[C@H](O)[C@@H]2[C@H](C)C(=O)C=C[C@]2(C)[C@@H](O)CC1	2356678554	KSLRSRWDGAZABQ-SWOJKVQMSA-N	362.422	1.299	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](COC(C)=O)[C@@H]1CCC(=O)[C@]12COC(C)=O	238733090	SQBCVCZHWWUJIB-YEAFQPLXSA-N	364.394	1.586	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(C)=C/CO)[C@@H]12	238743291	MSFRPQRZSHPFPM-WCMJDPONSA-N	362.422	1.672	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)/C(C)=C\C)CC(=C)[C@@H]1[C@H](O)C=C(C)[C@]21O	238740074	GBOICSBDXZIUKE-QEPCLUONSA-N	360.406	1.590	30	1	FDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3c(S)nc(S)nc3[nH]2)C1=O	587041499	CMNRHSOOWBCJSI-YFKPBYRVSA-N	353.454	1.723	30	1	FDEF	
N#Cc1ccc(C(=O)Nc2ccc(F)c([C@@]3(CF)COCC(N)=N3)c2)nc1	113657777	QHMHKWPUZSSVQE-GOSISDBHSA-N	371.347	1.897	30	1	FDEF	
CC1=C[C@]2(N[C@H](C)Cc3ccc(F)c(Br)c32)[C@@H](C=O)NN1	587796672	UJHFTUJJOSSFGB-ICDUWSABSA-N	354.223	1.897	30	1	FDEF	
CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)Cc1ccccc1	13492519	GTQYRWUVPCAVLH-ROUUACIJSA-N	372.469	1.694	30	1	FDEF	
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(Cl)n2)cc1	14960007	AHBMLIVZIANQGH-UHFFFAOYSA-N	364.814	1.522	30	1	FDEF	
COc1cc(N=c2[nH]n([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)ccc1C#N	1857628194	ILEUVDWYQJSKJA-ABAIWWIYSA-N	366.381	1.129	30	1	FDEF	
C=CCOC(=O)N[C@H](c1ccc(F)c(F)c1)[C@@H](C(=O)COC)C(=O)OC	8689812	QJTLJHYYPFPSSY-HUUCEWRRSA-N	371.336	1.923	30	1	FDEF	
COc1ccc(OC)c(NC(=O)C2=C/C(=C3/C=CC(C)=CC3=O)NN2)c1	100453735	HWUBLSSVOJQNSM-BUHFOSPRSA-N	353.378	1.973	30	3	FDEF	
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@](C)(C(=O)OC1)[C@@H]2[C@H]3C(=O)O	100784126	TVHWJBUVLOSPPI-DNGYYXDUSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
COc1ccc(C[C@@H]2/C(=N/CCO)CCN2C(=O)[C@H](C)CS)cc1	43011396	ROPWLEVZIMKXLG-TWQXFNLTSA-N	350.484	1.838	30	1	FDEF	
CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3cccc(C#N)c3)ccc21	95585787	DQMZRXZPDCYGPC-JYRVWZFOSA-N	370.386	1.848	30	1	FDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	238757503	JVQAWRVRFFTROR-ANLWZQNQSA-N	362.422	1.814	30	1	FDEF	
N#Cc1cccc2nc([C@@H](O)[C@H](O)C(=O)Nc3ccc([N+](=O)[O-])cc3)[nH]c12	587272683	OYQLYOKUKUUNCP-GJZGRUSLSA-N	367.321	1.376	30	1	FDEF	
COc1ccc([C@H]2C3(C=CC(=O)C=C3)C[C@@]3(O)N(C)C(N)=N[C@@]23OC)cc1	166648338	LOCCWLUEAKXVJT-FFZOFVMBSA-N	369.421	1.155	30	1	FDEF	
CCCCCC=CC1=C(CO)[C@H](O)[C@@H]2O[C@]2(CC=C(C)C(=O)O)[C@@H]1O	2356348660	AGWIINKICRXDEB-MJQMVNBJSA-N	352.427	1.706	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(C)[C@H](O)CCC(=COC(C)=O)[C@H]21	2356431834	HHYGYBYYRBPLMZ-JCIRTYSKSA-N	364.394	1.644	30	1	FDEF	
N#Cc1ccc(C[C@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C(=O)O)cc1	214273835	AWIUPVWBIFECDM-HNNXBMFYSA-N	374.374	1.231	30	1	FDEF	
C#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1	1911585577	FNXUQYGBCDUPKM-LBPRGKRZSA-N	356.401	1.741	30	1	FDEF	
CCCCCCCCCC[S@@](=O)CCC(=O)NC(CO)(CO)CO	43938980	KYVLRSMQGGSRFQ-DEOSSOPVSA-N	365.536	1.098	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)/C(C)=C\[C@@H](OC(=O)/C(=C/C)CO)[C@H]12	238758469	AMFTWHJHJNACRE-PCNYODNHSA-N	374.389	1.527	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C3=CC(=O)[C@@](C)(O3)[C@@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	238782662	GDZUNXYZSHAMFN-HZLRYBEYSA-N	374.389	1.525	30	1	FDEF	
C=C1CC[C@]2(C)[C@@H](C)[C@H](O)C=C(C(=O)[C@@H]3O[C@@]3(C)CC[C@H]1O)[C@@]2(C)O	238786458	PHIPURFHHJFSRS-GWZHANHUSA-N	350.455	1.898	30	1	FDEF	
CN(C)CCOc1cc(=NC(=O)N2CCCc3cccnc32)[nH]cc1C#N	1857772883	WVOMHDVZACCJNG-UHFFFAOYSA-N	366.425	1.695	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@]13C(=C)C(=O)OC3=C[C@@]1(C)CC[C@@]2(O)O1	2356652567	HSQJTTOBZDEVIV-NTDXCCSUSA-N	362.378	1.660	30	1	FDEF	
O=C1C[C@H](O)[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@H]2[C@@H]1O[C@H]1C3=O	2356669664	JHMQRCUWXPACCR-AFZINMEDSA-N	350.326	1.857	30	1	FDEF	
O=C1C(=O)[C@H](NC[C@H]2CCCN3CCCC[C@@H]23)C1=NCc1ccncc1	2356871175	XYBMHABDARGGKN-SOLBZPMBSA-N	354.454	1.397	30	1	FDEF	
C#C[C@@H](CC(=O)OC)NC(=O)c1cccc(Oc2cc(CN)ncn2)c1	1857572718	XIVRZNXMOAFFMK-ZDUSSCGKSA-N	354.366	1.022	30	1	FDEF	
CC=C1CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@@](O)(C=O)[C@H]1C[C@@H]24	2356409764	RYVKHIPFBXTHIQ-OUJGAGHGSA-N	352.434	1.644	30	1	FDEF	
CCN1C(=O)[C@H](CC(=O)O)S/C1=N\N=C\c1ccccc1[N+](=O)[O-]	28523890	YZIXTTXWLHBRHT-JFWLKHLWSA-N	350.356	1.723	30	1	FDEF	
C[C@H](CNC(=O)Cc1ccccc1)NC[C@@H](O)COc1ccccc1C#N	28265114	ZXYUTMCVOFOGOI-VQIMIIECSA-N	367.449	1.635	30	1	FDEF	
CC(C)C[C@H](C(=O)NO)C(=O)N1CCC[C@@H]1C(=O)NCc1ccccc1	27093116	WVXYEZUPRPJJNH-HZPDHXFCSA-N	361.442	1.462	30	1	FDEF	
CCCCC[C@@H]1OC2=C(C(=O)N3C(C(=O)O)=CSC[C@H]23)C(=O)[C@@]1(C)O	2356469903	GLOXYNJNKIDEIR-NVTQBHAOSA-N	367.423	1.423	30	1	FDEF	
C=C(C(=O)O[C@@H]1CC(C)=C[C@H](O)CC(C)=C[C@@H]2OC(=O)C(=C)[C@@H]21)[C@H](C)O	2356571714	ZUWTXBAXVWIFMS-IECFSIQFSA-N	362.422	1.980	30	1	FDEF	
C=C1[C@@H](OC(C)=O)C[C@@H](OC(C)=O)[C@@]2(C)[C@@H](O)C[C@@H]3C(=C)C(=O)O[C@H]3[C@@H]12	2356622319	CYCAFAAOXPUZMW-QGLPRVHMSA-N	364.394	1.295	30	1	FDEF	
COc1cccc2c1[C@H](O)[C@]1(O)C[C@H](O)C3=C(C(=O)C[C@H](C)C3)[C@@H]1[C@H]2O	2356786114	ZABONNSZLGNAQX-PVCLQJEXSA-N	360.406	1.183	30	1	FDEF	
CCO[C@@H]1O[C@@H](OCC)C2=C(CO)C(=O)CC2=C1COC(=O)CC(C)C	238762344	KUCPEGRFGJINTH-RTBURBONSA-N	368.426	1.889	30	1	FDEF	
CO/N=C1\CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169369080	VWOIFQZBOVNOIX-ACQPEXFUSA-N	370.449	1.959	30	1	FDEF	
N#Cc1ccc(OCC(=O)NC[C@H](O)CN2CCc3ccccc3C2)cc1	119899301	JOVUEDKSBHZOHS-IBGZPJMESA-N	365.433	1.472	30	1	FDEF	
N#Cc1c(NCCCN2CCOCC2)[n+](=O)c2cc(Cl)ccc2n1O	27519989	LHCXXAZWXIAYDM-UHFFFAOYSA-N	364.813	1.452	30	1	FDEF	
C#CCn1c(=O)c2[nH]c(Cc3cccs3)nc2n(Cc2ccco2)c1=O	45386439	PGYIIWBQROMXCJ-UHFFFAOYSA-N	366.402	1.813	30	1	FDEF	
Cc1ccc(NC[C@]2(/N=C/c3ccccc3)O[C@H](CO)[C@@H](O)[C@H]2O)cc1	299816445	ZNMOICNZBWEVDS-LRGJNNBUSA-N	356.422	1.335	30	1	FDEF	
CC1CCC(NS(=O)(=O)Cc2nc3nc(C#N)c(C#N)nc3[nH]2)CC1	586952019	AMBOYKWPYKGCGH-UHFFFAOYSA-N	359.415	1.094	30	1	FDEF	
C=CCOC(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)/C=C/c1ccccc1	29213092	XAKUZXTUJXLGOJ-VFNNOXKTSA-N	361.350	1.568	30	1	FDEF	
C=C(CCO)C(=O)O[C@@H]1CC(=C)[C@@H]2[C@H](O)C=C(C)[C@@H]2[C@@H]2OC(=O)C(=C)[C@@H]21	2356626531	BKXVKFZBVGELDQ-OBRKIGFESA-N	360.406	1.448	30	1	FDEF	
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2	20503928	KUUVSGUMVOVLIQ-RYQLBKOJSA-N	369.465	1.421	30	1	FDEF	biogenic
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)CC[C@@H](O)[C@](C)(CO)[C@H]1C[C@H]3O	238739135	FIZSEWZPHPRZAP-YKTNLZGNSA-N	350.455	1.039	30	1	FDEF	
C[C@]12C[C@@H](c3ccoc3)OC(=O)[C@H]1C[C@@H](O)[C@@]13COC(=O)[C@@H]1C=CC(=O)[C@H]23	238745649	PZAUPCCHLQWMAF-IAXXMGCBSA-N	372.373	1.569	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](CO)CC/C=C(/CO)C[C@@H](OC(=O)C(C)C)[C@@H]12	238779138	OORQSVWOFUCVCU-RZGVYQARSA-N	352.427	1.753	30	1	FDEF	
CCCCCC=CC1=C(CO)[C@H](O)[C@@H]2O[C@@]2(CC=C(C)C(=O)O)[C@@H]1O	2356348661	AGWIINKICRXDEB-ZMMAXQRCSA-N	352.427	1.706	30	1	FDEF	
O=C(COc1c(C(=O)O)sc(Br)c1Br)NO	28886808	LBPVXBNQTRTPQK-UHFFFAOYSA-N	374.994	1.856	30	1	FDEF	
CC=CC(=O)[C@]1(O)[C@H](C)[C@H](O)C[C@@H]2[C@H](C)C(=O)O[C@H]2[C@H]1OC(=O)C(C)C	2356606636	XCPJVGGECZUKNO-MRKJCOGFSA-N	368.426	1.009	30	1	FDEF	
C=C[C@@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356726879	ZJOOXZAWYJUGCE-UFYUIRFASA-N	358.431	1.065	30	1	FDEF	
CCCCCCCCC#C[C@]1(O)C(C)(C)C(=O)N[C@@]1(CO)C(=O)OC	49780833	AOXDUWONGMBIHR-OALUTQOASA-N	353.459	1.532	30	1	FDEF	
C=CCN1C(=O)C(=O)c2cc(S(=O)(=O)N3CCC[C@H]3COC)ccc21	40874506	NJXLWRJQLADOSG-LBPRGKRZSA-N	364.423	1.201	30	1	FDEF	
C=CCNS(=O)(=O)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1	587562993	OAAHVWNRHZXTPW-UHFFFAOYSA-N	358.379	1.567	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC[C@H](OCC)C3=C[C@@H](OC3=O)[C@@H]12	169365127	IAHRRUNNPWEGOH-OLMHHTGLSA-N	362.378	1.624	30	1	FDEF	
N#C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=S)Nc1ccccc1	169729585	ODVLEWZBONVFET-CQSZACIVSA-N	374.447	1.852	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@H](O)C(C)=C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356443816	ABJWHYSCCHJFPV-YYWYGQEZSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)C[C@@]1(C)OC(=CC1=O)C(=C)[C@H]2O	2356739582	LEMMNOMGQFFVKL-RAPQVLNZSA-N	374.389	1.525	30	1	FDEF	
C=C1[C@H]2C[C@@H]3OC(=O)[C@@H]4C(C)(C)CC[C@@H]5OC(=O)[C@@](C2)([C@@H]1O)[C@H]3[C@@]54CO	2356768635	PONGDSBWCAFNBO-JFGBFXHBSA-N	362.422	1.195	30	1	FDEF	
CNC(=O)c1ccc(N/N=C2\CC[C@H](C)n3c2ncc(C(=O)O)c3=O)cc1	40640983	DYMZYMPBWXUBRA-ADUAYUHLSA-N	369.381	1.472	30	1	FDEF	
COc1ccc(Cl)c2c1CCN[C@]2(CCC#N)c1nc(N)nc(N)n1	963258592	PAUXMBIUFZNBCZ-INIZCTEOSA-N	359.821	1.391	30	1	FDEF	
CC(=O)O[C@H]1C2=C(C)C[C@@H](OC(C)=O)[C@@H]3[C@H](OC(=O)[C@@H]3C)[C@H]2[C@]2(C)O[C@H]12	167901899	LKGJKBIBEJSBQO-LAHASZQCSA-N	364.394	1.535	30	1	FDEF	
O=C(O[C@H]1C=C=CS(=O)(=O)CC#C/C=C\1)c1cnc2ccccc2n1	6004657	XJUNYBHHLDZXQY-KKRGQLMSSA-N	352.371	1.812	30	1	FDEF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](C)C(=O)NO	29228957	JBRUCLKAHIYELE-IMJJTQAJSA-N	363.458	1.264	30	1	FDEF	
CNC(=O)[C@H](C(=O)NO)N(C)C(=O)c1ccc(-c2ccc(C)cc2)cc1	225141288	LOHDQQZLHMDHNH-MRXNPFEDSA-N	355.394	1.354	30	1	FDEF	
C=C1C[C@@](O)(OC(=O)/C(C)=C/CO)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12	238767691	NVIVIXPXAPLUEY-WWXCIKSISA-N	362.422	1.877	30	1	FDEF	
C[C@]12C[C@@H]3O[C@@]34[C@@H](CCC3=CC(=O)C=C[C@@]34C)[C@@H]1CC[C@@]2(O)C(=O)CO	118917277	WQMGIEOKPKMWEY-PMJYHDSJSA-N	358.434	1.718	30	1	FDEF	
C=C1CC(=O)CC(COC(C)=O)=C[C@@H]2OC(=O)C(=C)[C@@H]2[C@H](OC(C)=O)C1	2356485282	ZWTOEUGVCUAKAN-FGTMMUONSA-N	362.378	1.815	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](O)[C@H](OC(=O)C=C(C)C)[C@@H]12	2356550230	COPDJLTXRIVGKI-VKSUQKOCSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(C)[C@@H](O)[C@H](O)CC(C)(C)[C@H]1C[C@H]3O	34285776	SFTJIPPILSKJPU-CNGUCUFJSA-N	350.455	1.038	30	1	FDEF	biogenic,in-vitro
COc1ccc2c(c1CC=C(C)C)O[C@@H]1[C@]3(O)C=CC(=O)C=C3OC[C@]21O	14447118	XDJKLTBEDCQEBP-HKBOAZHASA-N	370.401	1.937	30	1	FDEF	biogenic
COCC(=O)N1[C@H](CO)[C@H](c2ccc(C#CC(C)C)cc2)[C@@H]1CNC(C)=O	95667239	LBJJNWOPOSZYNJ-QKNQBKEWSA-N	372.465	1.132	30	1	FDEF	
C[C@H]1CCC(=NNc2ccccc2C(=O)O)c2ncc(C(=O)O)c(=O)n21	253634620	HLVACOKQXMSDTJ-VIFPVBQESA-N	356.338	1.811	30	1	FDEF	
COC(=O)[C@@]1(O)C(=O)[C@@]2(CC=C(C)C)C[C@@H](O)C(C)(C)OC2=C1C(C)=O	1857638363	ZQRQLDLOXZSDNY-HQOQDVMHSA-N	366.410	1.219	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@]1(C)[C@]21CO1	27655304	MQZSNQVROSOYJP-DTAZRYTMSA-N	350.411	1.110	30	1	FDEF	
Cn1cc(CN2C[C@H](F)[C@H](OCc3nc4ccc(C#N)cc4[nH]3)C2)cn1	2356300453	WSLPAWMIFSRPKP-WMLDXEAASA-N	354.389	1.907	30	1	FDEF	
C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O	84632067	CTIGXMGFKDJDRU-QLVGEYSLSA-N	362.422	1.195	30	1	FDEF	
C/C=C(\C)C(=O)O[C@H]1[C@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]2C=CC(=O)[C@@]21C	238759873	NOASRRBRAULRFQ-UIJMQGGWSA-N	362.422	1.814	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)C3=CC(=O)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	238747673	IXKMCWHVMLFWQY-POFBMLFBSA-N	362.378	1.216	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C3CCC[C@]4(C(=O)O[C@H]4[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)[C@@H]3O	238733889	LFAJCPGSXMKITG-OZYIRTAJSA-N	374.389	1.359	30	1	FDEF	
C=C1[C@@H]2C[C@]3([C@@H]1O)[C@H]1C[C@H]4[C@]5([C@@H](O)CC[C@@]4(C)CN(CC)[C@@H]15)[C@@H]3C[C@@H]2O	299874197	AZAZKLKDEOMJBJ-AGTAQIRRSA-N	359.510	1.792	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](O)/C=C(/CO)C[C@@H](OC(=O)/C(C)=C/C)[C@H]12	14808883	LMMIAIJOVZTZBV-NXZDUERTSA-N	362.422	1.982	30	1	FDEF	
N#C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(=S)Nc1ccccc1	169729584	ODVLEWZBONVFET-AWEZNQCLSA-N	374.447	1.852	30	1	FDEF	
C=C1[C@H]2C[C@H](O)[C@@H]3[C@]4(C)C(=O)CCC(C)(C)[C@@H]4C[C@H](O)[C@]3([C@H]2O)[C@@H]1O	2356460049	IEMWQOKNVXLTGS-SLIOBBSQSA-N	350.455	1.038	30	1	FDEF	
O=C1[C@@H]2[C@H](C(=O)N1O)N(Cc1ccccc1)C(=O)N2Cc1ccccc1	102956386	PNWCGRZCAGUPRZ-IYBDPMFKSA-N	351.362	1.620	30	1	FDEF	
CO[C@]1(C#C[C@](O)(c2ccccc2)C2CCNCC2)CN2CCC1CC2	28563248	OFDZVXVDBFZQTO-YADHBBJMSA-N	354.494	1.988	30	1	FDEF	
C#C[C@]1(O)[C@H](O)C[C@@H]2[C@@H]3CCc4cc(O)c(OC)cc4[C@@H]3[C@H](O)C[C@]21C	2356479956	KFHJMBNSYWZTFL-GIPSONMKSA-N	358.434	1.563	30	1	FDEF	
C=C[C@]1(C)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@]2(O)C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)C	2356654463	XGUOXZLREBJKDX-YGPNDZQQSA-N	362.422	1.836	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](OC(C)=O)[C@@](C)(O)[C@@H]1[C@H](OC(C)=O)C=C(C)[C@H]21	238780977	IBQQQNOIJPGTGI-ZJHPLYRQSA-N	364.394	1.295	30	1	FDEF	
C=C1CCC=C(C)[C@]2(O)[C@@H]1[C@@H]1OC(=O)[C@H](C)[C@@H]1[C@H]2OC(=O)[C@@]1(C)O[C@H]1C	523042203	SBZMGZYHKNGAQP-GTLYWRPHSA-N	362.422	1.911	30	1	FDEF	biogenic
N#C/N=C(\NCCCCc1nc(N)n[nH]1)NCCSc1ccccc1	169327582	ASNXLJAURZJRJQ-UHFFFAOYSA-N	358.475	1.518	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CCC(=C)[C@@H]1[C@H](O)[C@H](O)[C@H](COC(=O)[C@H](C)CC)[C@H]21	2356779366	ADKOPKQXCWUNLB-YBYGWWHGSA-N	364.438	1.608	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1[C@@H](O)[C@H](C)C2=CC(=O)[C@@](C)(C[C@@H]3OC(=O)C(=C)[C@H]31)O2	238781969	YZPYOUNOEDUWTM-BUUMYHBNSA-N	362.378	1.215	30	1	FDEF	
N#Cc1cc(Br)c2[nH]c(C3[C@H](C(=O)O)[C@H]3C(=O)O)nc2c1	587971279	XXYZLKDEVFCAQR-IUCAKERBSA-N	350.128	1.696	30	1	FDEF	
CN(C)CC[C@H](NC(=O)OC(C)(C)C)c1nc2nc(C#N)c(C#N)nc2[nH]1	587194300	PLYKMZDAJWWUOY-JTQLQIEISA-N	370.417	1.614	30	1	FDEF	
CNC(=O)N(O)[C@@H]1N(N/C=C2\C=CC=CC2=O)C(=S)SC1(C)C	13119080	IAYPPIXNISQHQL-FBOQAHMBSA-N	354.457	1.539	30	3	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@H]12	2356460263	OPKKJQLJLHVCKR-HLTONANMSA-N	352.427	1.894	30	1	FDEF	
CC(=O)OC[C@]1(C)O[C@@]12CC(=O)C(C)=CCC[C@]1(COC(C)=O)O[C@@H]1C2	2356488149	AMWPKNFYPSSNCJ-FCGDIQPGSA-N	366.410	1.867	30	1	FDEF	
CCOC(=O)[C@H](C#N)[C@@]1(C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587430261	ZZPSWWXNZOBAQG-NQCMUKECSA-N	373.361	1.447	30	1	FDEF	
CN(C)CCN=C(Nc1ccc(C(=N)N)cc1)Nc1ccc(C(=N)N)cc1	1772654138	XTIDADXSZZSBGT-UHFFFAOYSA-N	366.473	1.696	30	1	FDEF	
C=C[C@]1(CO)C[C@@H]2[C@@H]3Cc4ccc(OC)c5c4[C@]2(CCN3C)[C@@H](O5)[C@@H]1O	26004009	DMJBQGHBXFMVMS-RHKLGETLSA-N	357.450	1.500	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3C[C@@H]3C(=C)C[C@H](OC(=O)C(=CCO)CO)[C@H]12	2356526988	RDTCGLIOAVLUHK-OBVSXPTNSA-N	360.406	1.449	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(CO)=CCCC(COC(=O)[C@@H](C)CO)=CC[C@H]12	2356566705	QIYOVPDVPYZLAL-JCURWCKSSA-N	350.411	1.675	30	1	FDEF	
C=C1CCC2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)CC1=O	2356610612	QSFGHNPWWLRLLB-QZTJIDSGSA-N	362.378	1.959	30	1	FDEF	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4ccc(C#N)nc4)cc3OC[C@H]12	73195599	ZCGGXOWJUQLYTA-AEFFLSMTSA-N	364.361	1.843	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)[C@@]1(C)O[C@H]1C)CC(=C)[C@H]1C(=O)[C@@H]3O[C@]3(C)[C@H]12	238746338	MNFZQQPELKQKIN-HEBHSHQTSA-N	374.389	1.106	30	1	FDEF	
O=C(c1ccc2nc(C#Cc3ccccc3)[nH]c2c1)N1CCN(CCO)CC1	587953036	DWFFUTYEHNZUHB-UHFFFAOYSA-N	374.444	1.713	30	1	FDEF	
CC(=O)/C(=C/NC(N)=O)[C@]1(C)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962765815	NNSRIXBDTIWRIQ-UHQRNEECSA-N	369.343	1.689	30	1	FDEF	
CC(=O)O[C@@H](C#N)CC(C)(C)/[N+]([O-])=[N+](\[O-])C(C)(C)C[C@H](C#N)OC(C)=O	5840580	SPALPLVMFXBGCP-YDZSLHHISA-N	368.390	1.707	30	1	FDEF	
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@@]1(C)CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@@H]2N	1857618439	FWGCWIBPGXEHBC-CIVMWXNOSA-N	359.422	1.070	30	1	FDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1CC=C1C(=O)CO[C@H]1O	2356384089	ASLUCFFROXVMFL-BGTOTAHLSA-N	350.455	1.963	30	1	FDEF	
CO[C@]1(C)[C@@H](O)C(O)=C(C)C(=O)[C@H]1Oc1c(C)c(O)cc(C)c1C(=O)O	2356343273	OFAIPEZAGBTTCZ-LZLYRXPVSA-N	366.366	1.635	30	1	FDEF	
C[C@H](O)[C@@H](/N=C1/c2c(O)cccc2Cc2cc(CO)cc(O)c21)C(=O)O	103131479	RFIOBJXYNLQKOQ-ZKGLTWMYSA-N	357.362	1.166	30	1	FDEF	
COc1cc2c(cc1OC)[C@@H]1[C@H](OC2=O)[C@@H](OC)[C@@H]2O[C@@]23CCN(C)[C@@H]13	238734308	DEWDTESPUJQKRF-MPTZMVSHSA-N	361.394	1.197	30	1	FDEF	
CC(C)=CC(=O)O[C@@H]1[C@H]2[C@H](C)C(=O)O[C@H]2[C@H](O)[C@@H](C)[C@H]2C=CC(=O)[C@]21C	15111208	DLISCHVYLYGCNV-HAMGTEOQSA-N	362.422	1.814	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](N(C)C)[C@@H](O)[C@@]2(C)[C@@]12CO2	169365497	OUZMXLBDQGEHAL-UDVZFCQKSA-N	351.443	1.123	30	1	FDEF	
COC1CN(c2nccc(C#Cc3ccc(C[C@H](C)NC(C)=O)cc3)n2)C1	113409570	TXYSUNPTGBZVAD-HNNXBMFYSA-N	364.449	1.779	30	1	FDEF	
C=C1CC[C@H](OC(=O)CC(C)C)[C@]2(C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@]12O	2356603103	YCYCGQNRCSCZAZ-NTKWFUDZSA-N	366.454	1.974	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@@H](C(=O)C(C)=CC)[C@H]12)O3	2356672931	CEYNAONLCJHBMU-FWYGIPPASA-N	358.390	1.800	30	1	FDEF	
COC(=O)C(=CC[C@H]1[C@]2(CO2)[C@H](O)C[C@H]2C(C)(C)[C@@H](O)CC[C@]21C)CO	2356726319	XYHCJXYSOARMLR-NOVNJIRXSA-N	368.470	1.421	30	1	FDEF	
C=CC[C@]12CC(=O)[C@@H](O)[C@](OC)([C@@H](c3ccc4c(c3)OCO4)[C@@H]1C)[C@@H]2O	40893595	HFRUTFXBVKAWAM-QOTPZCEWSA-N	360.406	1.791	30	1	FDEF	
CN1C(=O)CN=C(c2ccccc2)c2cc(C#C/C=C/C(=O)NO)ccc21	96916628	HRABXMKDRVKZIZ-UXBLZVDNSA-N	359.385	1.914	30	1	FDEF	
C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)O[C@@H]2O[C@@H](O)[C@@H]4C(C)(C)CC[C@H](O)[C@@]234)[C@@H]1O	238749602	ZIZNOOONNJWTKQ-BKZJKTOWSA-N	364.438	1.335	30	1	FDEF	
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@]12COC(CO)=CC2=O	587619027	WMBZFHUHYDJGST-VQIMIIECSA-N	354.314	1.568	30	1	FDEF	
O=C(C[C@@H](Cc1cccc(O)c1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO	13436282	VXDKQRWTOJFQKH-BJZITVGISA-N	370.405	1.221	30	1	FDEF	in-vivo
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CCO)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]12	2356463550	DLQODZPFIGJMPC-JIQRMPJHSA-N	360.406	1.736	30	1	FDEF	
C[C@H]1O[C@]1(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)O	143169438	VECYAIQTJJYURG-IHEJIDKXSA-N	366.454	1.913	30	1	FDEF	
C[C@@H]1CCC(=NNc2ccc3c(c2)OCO3)c2ncc(C(=O)O)c(=O)n21	253636575	RYPXHPXCTLROJV-SECBINFHSA-N	356.338	1.841	30	1	FDEF	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@H]2[C@@H](O)CO	2356304532	NOAGTIRKTSVUSU-DRRPUAHOSA-N	362.466	1.638	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)C[C@H](OC(=O)C=C(CO)CO)[C@@H]12	2356338262	RMMGFKYHPDHKHL-YQVWRLOYSA-N	362.422	1.984	30	1	FDEF	
NC(=O)[C@H](Cc1ccc(OC[C@H]2CO2)cc1)NC(=O)OCc1ccccc1	27109301	NMRRVGGGQDUPKJ-ROUUACIJSA-N	370.405	1.787	30	1	FDEF	
CC(=O)O[C@@H]1C(=O)C=C(C)[C@@H]2CC3=C(C)C(=O)O[C@@]3(OC(C)=O)C[C@]21C	2356606223	HULPKUPHSMPFGY-QVSURHGTSA-N	362.378	1.996	30	1	FDEF	
CCN/C(=N\S(=O)(=O)c1c(C)nn(C)c1Cl)N1C[C@H](CC)C=N1	72123570	PIKAGIJXGHWVPB-SNVBAGLBSA-N	360.871	1.364	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@H](C)[C@@H]3[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](OC(C)=O)[C@H]12	238765233	JXEGMONJOSAULB-NXNNWPOZSA-N	366.410	1.375	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)[C@@H](C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]12	238759721	QHXDGTODDBENAN-BUUMYHBNSA-N	364.394	1.295	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)C=C(C)C)[C@H](O)[C@]1(C)[C@@H]2C(C)=CC[C@H]1O	238782256	LOMHDOGYPBVDBZ-XEJUTFSQSA-N	362.422	1.670	30	1	FDEF	biogenic
C=C[C@]1(CO)C[C@H](OC(C)=O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)COC(C)=O	238734930	LUQNMMVGPBWPCJ-WAXPSYRMSA-N	364.394	1.320	30	1	FDEF	
COc1cc2c3c(c1)O[C@@]1(COC(CN4CCCC4)=CC1=O)[C@@H](C2)C3=O	587443144	LBNONJSEEVJSKK-YWZLYKJASA-N	355.390	1.760	30	1	FDEF	
N#Cc1nc2nc([C@H](O)c3ccc(Br)cc3)[nH]c2nc1C#N	586997741	SVWKBPFFMRZAAM-LLVKDONJSA-N	355.155	1.940	30	1	FDEF	
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)C(F)(F)F	13863149	KQMMVXQYHJCVCO-ZETCQYMHSA-N	371.293	1.140	30	1	FDEF	
COC1=C(c2ccc(O)cc2)C(=O)[C@@]2(O)O[C@@]2(c2ccc(OC)cc2)C1=O	2356448330	ZPMGXRIYTXFROK-VQTJNVASSA-N	368.341	1.524	30	1	FDEF	
N#Cc1ccccc1OC[C@H](O)CNCCNC(=O)COc1ccccc1	28264615	AKXUWRARKIBUEQ-QGZVFWFLSA-N	369.421	1.083	30	1	FDEF	
C=C(CC(=O)O[C@@H]1C[C@H]2C[C@@H](OC(=O)C(C)=CC)[C@@H](C1)N2C)C(=O)OC	2356563711	AOYQAZNNRNVKSE-ZJIFWQFVSA-N	365.426	1.762	30	1	FDEF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(-n3cnc(/C=N/O)c3)c(F)c21	26284116	KWLGTRMIYRMPAR-LRNAUUFOSA-N	362.292	1.992	30	1	FDEF	
CO[C@]1(C)[C@H](O)C(=O)C(C)=C(O)[C@H]1Oc1c(C)c(O)cc(C)c1C(=O)O	2356437533	WEMGBSSILCUJKJ-JFIYKMOQSA-N	366.366	1.635	30	1	FDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)C[C@H](OC(=O)C(C)C)[C@H]12	2356746873	XFSMVWORCYOJMO-YVQYEPGOSA-N	350.411	1.504	30	1	FDEF	
CC1=CC(=O)[C@H]2[C@@](C)(COC(=O)CCC(=O)O)CCC[C@@]23C(=O)OC[C@@H]13	205573435	HHZSTRYAWAJBLU-MNXTYGCHSA-N	364.394	1.889	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@H](O)[C@@](O)(CO)CCC=C(C)CCC=C(C)[C@H]2O	2356554407	OZILXJUBBKPMRE-JNIAIEOXSA-N	366.454	1.386	30	1	FDEF	
O=C1c2c(O)ccc3c2[C@@]2(Oc4cccc5c4[C@](C=C[C@@H]5O)(O3)O2)[C@@H]2O[C@H]12	38698079	OBZXRUYSZXAANO-NDMITINESA-N	364.309	1.766	30	1	FDEF	
C=C(CO)C(=O)O[C@H]1C[C@@]2(C=O)O[C@H]2CCC(C)=C[C@H]2OC(=O)C(=C)[C@H]12	1911584652	FBSJJDVUQAMACW-CUGJGTHOSA-N	362.378	1.011	30	1	FDEF	
C=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@@]2(O)[C@H](O)CC[C@H](C)[C@@]12C	238753519	FWGLIUXDRVSEAS-WLWWONNKSA-N	350.411	1.805	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\CO)C[C@H](OC(C)=O)[C@@H]12	169290448	XFZPJBLGAHKFAT-SFTKYHCRSA-N	364.394	1.608	30	1	FDEF	
N#CC1=c2s/c(=C\c3ccco3)c(=O)n2C(=N)[C@H](C#N)[C@@H]1c1ccco1	169688418	HQYDWCWJZHQIBX-BHHVZTFCSA-N	362.370	1.361	30	1	FDEF	
C=C1[C@H](O)[C@]23C[C@H]1[C@H]1O[C@H]1[C@H]2[C@]12CO[C@@H](O)[C@H]1C(C)(C)CC[C@H]2OC3=O	2356529240	ZDFHFNJMFWEISA-HDWROPIGSA-N	362.422	1.004	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(CO)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356551448	GBJGUFYHBCULGL-TVFCKZIOSA-N	362.422	1.982	30	1	FDEF	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(S(N)(=O)=O)cc2)cc1	26474822	HDCXQTPVTAIPNZ-UHFFFAOYSA-N	369.424	1.357	30	1	FDEF	in-vivo
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)CC(C)=C1[C@H](O)[C@@H]3O[C@@]3(C)[C@H]12	2356674548	MPFFCRCWUIPBMC-VHDOFKOWSA-N	360.406	1.831	30	1	FDEF	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCC#Cc1ccccc1	212589003	WSSJMSNIZIWZNQ-RIFZZMRRSA-N	362.433	1.362	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@]12COC(=O)[C@](C)(C[C@@H](O)C1)[C@H]2[C@@H]3C(=O)O	85800147	MEKWLWHELUEYHS-FVZOCWSBSA-N	362.422	1.499	30	1	FDEF	in-man
O=C(CNS(=O)(=O)c1ccc(OCc2cccc(F)c2)cc1)NO	96284919	IVQNYNVXTUYYFR-UHFFFAOYSA-N	354.359	1.188	30	1	FDEF	
CCc1ncnc(N2CCC3(CC2)OCCO3)c1C#Cc1ccc(N)nc1	149240513	PYUQJEKKWDCSKY-UHFFFAOYSA-N	365.437	1.759	30	1	FDEF	
Cc1ccccc1Cn1cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn1	1857638722	XSZDEOVXUMIJEN-INIZCTEOSA-N	374.445	1.354	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@@H]1[C@H](O)C[C@]13COC(=O)C1=CC[C@H]1O[C@]123	2356395341	PMDQRXBZBUJIPW-MSUUTANOSA-N	372.373	1.666	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CC=C[C@@](C(=O)O)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	100778405	OCSSJFLGODGXOU-WEGAJHPPSA-N	360.362	1.121	30	1	FDEF	endogenous,in-man
C=C(C)[C@@H]1CCC2=C[C@@H](OC2=O)C2=C(C)C[C@@](O)(C2=O)[C@@H](C)[C@@H](O)C1=O	2356793485	HGTZSYRRZZRPDD-LYSBTARLSA-N	360.406	1.411	30	1	FDEF	
C/C=C1\CN2[C@@H]3C[C@@]45c6ccccc6N[C@]4(O3)[C@@H]2C[C@@H]1[C@]5(C=O)C(=O)OC	85531521	RHBAENOZUZWALZ-WURKHUKWSA-N	366.417	1.815	30	1	FDEF	biogenic,in-vitro
C=C1CC[C@H](OC(C)=O)/C(C)=C/[C@@H]2OC(=O)C(=C)[C@H]2[C@H](OC(C)=O)C1=O	136578704	GDJYGYVFZKXFMT-VRLCSPTOSA-N	362.378	1.813	30	1	FDEF	
C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](OC(=O)/C(C)=C/C)C[C@]2(O)CO	238788235	KONXFNBBKDOOSQ-AHOXFNIASA-N	362.422	1.672	30	1	FDEF	
C=C[C@]12CCN3Cc4c([nH]c5ccccc45)[C@](C(=O)OC)(CO1)[C@@]2(O)C3	238751104	KVTCUOYRGHKESG-HSALFYBXSA-N	354.406	1.484	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)[C@@H]3O[C@H]3[C@](C)(O)C[C@@H](OCC(C)C)[C@@H]12	238753802	IWKJUMYEEUBYNB-QGFFQZTRSA-N	350.411	1.563	30	1	FDEF	
C=C([C@H](O)/C=C/[C@@](C)(O)CO)[C@@H]1CC(O)(O)[C@]2(C)[C@H]3CC[C@@H](C)[C@H]3[C@H]12	238778876	SBXPDXWPFXUSCT-BTJSUCEESA-N	352.471	1.202	30	1	FDEF	
C/C=C/C(=O)[C@]1(O)[C@@H](C)[C@H](O)C[C@H]2[C@@H](C)C(=O)O[C@H]2[C@@H]1OC(=O)C(C)C	238778285	XCPJVGGECZUKNO-YVOGAIMNSA-N	368.426	1.009	30	1	FDEF	
CC[C@@H](C(=O)O)N1Cc2sc(C#Cc3ccccn3)cc2S1(=O)=O	95601148	PEHPKJRGFSEUSC-ZDUSSCGKSA-N	362.432	1.910	30	1	FDEF	
CC(=O)Oc1ccccc1C(=O)Nc1c(C#N)n(O)c2ccccc2[n+]1=O	377810372	GSELTRCUBAMFGY-UHFFFAOYSA-O	365.325	1.842	30	1	FDEF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](SC)C(=O)NO)C(C)(C)C	13802342	NRHLBEMLDGGLNI-GRYCIOLGSA-N	361.508	1.163	30	1	FDEF	
C[C@]12C[C@@H]3O[C@@]34[C@@H](CCC3=CC(=O)C=C[C@@]34C)[C@H]1CC[C@]2(O)C(=O)CO	1857623197	WQMGIEOKPKMWEY-GORNDXOVSA-N	358.434	1.718	30	1	FDEF	
O=C1OC(=Cc2ccc(O)c(O)c2)C(=O)C(c2ccc(O)c(O)c2)=C1O	2356391220	TXXYFFLNPXAMTR-UHFFFAOYSA-N	356.286	1.945	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H](O)[C@@H]1[C@@H](OC(=O)[C@H](C)CC)[C@@]1(C)C(=O)C=C[C@H]1[C@H]2C	2356593630	RGTKSOPHLWXQCO-WIPMPRCQSA-N	362.422	1.814	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1[C@@H]2C(=C)C(=O)O[C@@H]2C[C@]2(C)[C@H](O)CC[C@@](C)(O)[C@@H]12	2356739204	JBJSUETZPQOLDN-XPGZYKJRSA-N	350.411	1.504	30	1	FDEF	
Cc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2)c(C)c1	45358682	ILRBNKCQNRKOPY-SFHVURJKSA-N	369.421	1.841	30	1	FDEF	
CCCCCCCO[C@@H]1[C@@H](O)[C@@H](OCc2ccccc2)O[C@H](CO)[C@H]1O	44005418	MFSFVOIVSTYMDC-UEDWAMCQSA-N	368.470	1.998	30	1	FDEF	
COCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)NC(C)C)O2)nn1	40933409	CWQMDIAFPPCLDT-XYVMCAHJSA-N	362.474	1.935	30	1	FDEF	
C[C@H]1O[C@]1(C)C(=O)O[C@H]1CC[C@]2(C)CC(=O)C(C(C)(C)O)=C[C@H]2[C@]1(C)O	238736304	VECYAIQTJJYURG-OWXIWPHNSA-N	366.454	1.913	30	1	FDEF	
O=C(O)/C=C(\C#CCNC(=O)Cc1ccc(Cl)cc1Cl)C(=O)O	587875482	VKIBDJFQGAFGRM-JXMROGBWSA-N	356.161	1.751	30	1	FDEF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@H]12	2356320656	YWTDWORQGPLRLL-ABFNRRKUSA-N	364.482	1.717	30	1	FDEF	
CC(C)C(=O)N[C@H](C(=O)N(CC(=O)NO)CC1CCCC1)C(C)(C)C	58534383	MAOHXWSUBYKEOF-OAHLLOKOSA-N	355.479	1.698	30	1	FDEF	
CN1CCN(C2=CC(=O)c3c(c(CO)c(-c4ccccc4)n3C)C2=O)CC1	26980293	FPRPJSLFXWAEDE-UHFFFAOYSA-N	365.433	1.695	30	1	FDEF	
Cc1ccc(S(=O)(=O)N2CC3(C[C@H]2C(=O)NO)SCCS3)cc1	103249740	SHSWUYNKOPITQJ-LBPRGKRZSA-N	374.509	1.440	30	1	FDEF	
CO[C@@]1(C#C[C@@](O)(c2ccccc2)C2CCNCC2)CN2CCC1CC2	28563250	OFDZVXVDBFZQTO-FCHUYYIVSA-N	354.494	1.988	30	1	FDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	2356499945	NIZRVFGRLRIFTM-YXJFSCLXSA-N	362.422	1.355	30	1	FDEF	
CC=C1C[C@H](C)[C@](C)(O)C(=O)OCC2=CCN(C)CC[C@@H](OC1=O)C2=O	2356534132	HPDHKHMHQGCNPE-HGQUKEQDSA-N	365.426	1.010	30	1	FDEF	
COc1ccc(OC)c(COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)c1	82065108	WHQDRZVVIXIVDY-HNNXBMFYSA-N	363.414	1.984	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C3/C(=O)O[C@@H]3[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	523041919	WRTAOKRTHZOKQC-AQJKCHNUSA-N	374.389	1.765	30	1	FDEF	biogenic
CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)C(C)(C)C)cc1	13537392	GHKVZKUXCOXDAW-AWEZNQCLSA-N	354.428	1.287	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](O)CC[C@](O)(COC(=O)C(C)C)[C@@H]3C[C@H]12	13585454	BVMOSNAJPLSEPC-QMWCDGKBSA-N	352.427	1.586	30	1	FDEF	
C=CC[C@]12COC(=O)C(=C)[C@@H]1[C@@H]1OC(=O)C(=C)[C@@H]1[C@@H](OC(=O)C(=C)CO)C2	2356328605	CNTHOWFUXWXZPO-BUZFHVMYSA-N	374.389	1.240	30	1	FDEF	
C[C@H]1CO[C@H]2C(CN3CCCCC3)=C(F)C=C3C(=O)C(C(=O)O)=CN1[C@H]32	52996724	OXRZFGLACMYMQB-LSKLOWJMSA-N	362.401	1.645	30	1	FDEF	
COC1=C(OC)[C@H]2[C@H]3Cc4cc5c(cc4[C@@]2(CC1=O)CC(=O)N3C)OCO5	2356649662	TYRCFOVJFBOYRA-WYAVIUHXSA-N	371.389	1.533	30	1	FDEF	
C=CCNC(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OC(=O)NC1CCCCC1	2356867326	WQKRPDKVCCYKKB-APIJFGDWSA-N	353.419	1.065	30	1	FDEF	
NS(=O)(=O)c1ccc(NC(=S)N/N=C/c2ccc([N+](=O)[O-])o2)cc1	40404893	ZHPMENXAAZWFFS-VGOFMYFVSA-N	369.384	1.156	30	1	FDEF	
CCCCC#Cc1nc(N)c2ncn(CCCCOP(=O)(O)O)c2n1	42923047	LYPGAPMLSHMRCS-UHFFFAOYSA-N	367.346	1.840	30	1	FDEF	
CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C[C@@H](C)O	207495283	PRUWJMBEBMDNFV-ZJDIRLHJSA-N	350.411	1.648	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)C=CC)[C@H]12)O3	2356542200	NPSUXZBHOYXHTA-QOIYZWAUSA-N	360.362	1.136	30	1	FDEF	
C=C1C[C@H](OC(C)=O)C2=C(COC(C)=O)C(=O)O[C@@H]2C=C(C)CC[C@H]1O	2356609497	CFVDWETUWOVTAN-ZACQAIPSSA-N	364.394	1.751	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)[C@@H]([C@@H](OC(=O)C=C(C)C)[C@H]12)[C@@](C)(O)CC[C@H]3O	238765622	FWVAGSUOSCFWKC-VMQNNLSYSA-N	364.438	1.894	30	1	FDEF	
C=C1C[C@@]23C[C@H]1[C@H](O)C[C@@H]2[C@]1(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	257532013	RKDWVYHBXWADKI-LDMMVNBNSA-N	364.438	1.902	30	1	FDEF	endogenous,in-man
CCCCn1c(N)c(C#Cc2cc(Cl)ccc2OC)c(=O)n(C)c1=O	587912036	DGEJNTGLNMZBAN-UHFFFAOYSA-N	361.829	1.991	30	1	FDEF	
COC(=O)C[C@H]1C(=O)C=CN(CCc2c[nH]c3ccc(OC)cc23)C1=O	957743194	DHLHNGBFPJEETL-HNNXBMFYSA-N	356.378	1.823	30	1	FDEF	
C#CCN(C)C[C@H]1CN2CC[C@H]1C[C@H]2CNC(=S)NCc1ccco1	2356322192	DBQXAVFRPPNMLW-ULQDDVLXSA-N	360.527	1.519	30	1	FDEF	
N#Cc1cccc(CN[C@@H]2CO[C@H](CNC(=O)c3ccccc3)[C@@H]2O)c1	2356330577	MDEBTWXTICHSAP-GUDVDZBRSA-N	351.406	1.206	30	1	FDEF	
CC1=CN=C(NS(=O)(=O)c2ccc(N)cc2)N/C1=C1/C=CC=CC1=O	104031793	FCQRUCJETCKKNX-PEZBUJJGSA-N	356.407	1.359	30	3	FDEF	
CC(=O)N1CCC[C@]2(CC1)CC(=O)c1cc(/C=C/C(=O)NO)ccc1O2	116484709	WRMCETABBWYZSJ-OQBYNLHGSA-N	358.394	1.942	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@@]1(C)C(=O)CCC(=COC(C)=O)[C@@H]21	2356541118	GAWZFNSNYXHYKY-VGYBTVITSA-N	362.378	1.852	30	1	FDEF	
C[C@H]1C[C@H]2OC(=O)[C@@]3(C)[C@@H]2[C@H](C[C@@]2(C)OC1=CC2=O)O[C@]3(O)[C@]1(C)CO1	84154336	CDLFKJLFYKQREE-KCABBEQTSA-N	364.394	1.082	30	1	FDEF	biogenic,in-vitro
N#Cc1ccc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc1C#N	1772642351	LQWHXLSSNCLPEG-WBMJQRKESA-N	361.365	1.570	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(=O)C(=CC)CO)=C[C@@H](O)[C@H]12	2356558165	NNYNSZLGEMFPBE-KURKYZTESA-N	362.422	1.984	30	1	FDEF	
COc1cc(C=C2C(=O)[C@H]3C[C@@]45CCO[C@@H]2[C@@]4(COC5=O)O3)ccc1O	2356585089	CQSNWXGNQFOKPO-IWKCEXAMSA-N	358.346	1.227	30	1	FDEF	
C=C(CC(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)/C(C)=C\C)[C@@H](C1)N2C)C(=O)OC	238751245	AOYQAZNNRNVKSE-AMQULJCJSA-N	365.426	1.762	30	1	FDEF	
CCOC(=O)[C@@H](C#N)[C@@]1(C(=O)OCC)Oc2cc(OC)cc3c2C(=O)[C@H]1C3	587430275	ZZPSWWXNZOBAQG-VPZZIHKRSA-N	373.361	1.447	30	1	FDEF	
C=C1C[C@@H](OC(=O)/C(=C/CO)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]2C(C)=CC[C@@H]12	5767185	XNLIVSBSMQWLHV-UFDKSFOLSA-N	360.406	1.449	30	1	FDEF	biogenic
C[S@@](=O)CCOc1ccc(-c2cc([S@](C)=O)c(C#N)c(=O)o2)cc1	28352252	CEQQBYBAXXAWOG-BJKOFHAPSA-N	365.432	1.673	30	1	FDEF	
CCC(=O)C1=C[C@H]2OC[C@H]1[C@@H](NC=O)C[C@]21C(=O)N(OC)c2ccccc21	2356418543	MJTPTOLZWHVKCM-UHWHQUHESA-N	370.405	1.271	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@H](O)C(C)=C[C@H](OC(=O)C(C)=CC)[C@H]12	2356443814	ABJWHYSCCHJFPV-RZFLPCETSA-N	362.422	1.980	30	1	FDEF	
CCc1ncnc(N2CCC[C@H](NC(C)=O)C2)c1C#Cc1ccc(N)nc1	149239587	QJOOALIZQCGIAE-INIZCTEOSA-N	364.453	1.521	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C(=O)O)(C(=O)O1)[C@H]2[C@@H]3C(=O)O	95884442	HILUWRPVFKJTAD-WEGAJHPPSA-N	362.378	1.345	30	1	FDEF	endogenous,in-man
COc1ccc2c3c1O[C@@H]1C(=O)/C(=C/N(C)C)C[C@H]4[C@@H](C2)N(C)CC[C@]314	299810119	IGEDSEKZRDPCKN-VMXTYQKYSA-N	354.450	1.989	30	1	FDEF	
C=CC[C@H]1NS(=O)(=O)OC[C@@H]1NC(=O)OCC(Cl)(Cl)Cl	12465763	RAAVKKWKIAYGRU-RQJHMYQMSA-N	367.638	1.261	30	3	FDEF	
Cc1ccc(-n2cc(CNC(=O)N[C@@H](CC(C)C)C(=O)NO)nn2)cc1	1857542163	LQPCHNUWQHAWCI-HNNXBMFYSA-N	360.418	1.295	30	1	FDEF	
COc1cc(OC)cc([C@H](SCC(=O)N(C)O)P(=O)(O)O)c1	1857620609	RVEBSJDQWSFUER-LBPRGKRZSA-N	351.317	1.461	30	1	FDEF	
CC[C@H](C)[C@@H]1C=C[C@@H]2[C@H](O)[C@H](O)C[C@H](C)[C@@H]2[C@]1(C)C(=O)C=CNC(N)=O	2356543579	UEHWIVHNYSCUMK-NOEYBPICSA-N	364.486	1.970	30	1	FDEF	
CC(=O)O[C@@H]1C[C@@H]2O[C@]2(C)[C@H](OC(C)=O)C[C@@H]2[C@H](C=C1C)OC(=O)[C@@H]2C	2356579924	IKMSENMNMRIMLF-GDOCZXBLSA-N	366.410	1.925	30	1	FDEF	
O=C1C=C[C@]2(C[C@@H](O)OC3=C2C(=O)c2oc4cc(O)c(O)cc4c2C3=O)O1	5600718	GGOAIAMUTGCTLP-BBATYDOGSA-N	370.269	1.068	30	1	FDEF	biogenic
CC(C)(C)NC(=S)N1CCC([C@H](N)C(=O)N2[C@H](C#N)C[C@@H]3C[C@@H]32)CC1	95586543	ARQMEZILVCPXQZ-QPSCCSFWSA-N	363.531	1.212	30	1	FDEF	
CC(=O)N1CCN(CC/N=C/C2=C(O)C[C@@H](c3ccco3)CC2=O)CC1	4181184	PTXHZMBTQHDZSO-OOWUWCJESA-N	359.426	1.773	30	1	FDEF	
C=C1C[C@H](OC(=O)C(C)=CCO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](O)C[C@H]12	2356330898	CILZKZHKUCDCRP-LVZMMCSGSA-N	360.406	1.448	30	1	FDEF	
CCCS(=O)(=O)NC(=O)[C@]1(C)CCN(C(=O)c2ccc(C#N)cc2)C1	61896080	JSODUXSYGMGQKX-QGZVFWFLSA-N	363.439	1.266	30	3	FDEF	
CC(C)C[C@@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)NCC#N	82061337	BBIPKTCFCHDGMF-GOSISDBHSA-N	371.485	1.568	30	1	FDEF	
O=C(NCC#CCN1C[C@H]2C[C@@H]2C1)C(O)(c1ccccc1)c1ccccc1	101027565	MFYWTFAQMMIPBT-RTBURBONSA-N	360.457	1.994	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@@H]12	2356664740	GXJIVHRXEGIYKR-ADHGMGHFSA-N	362.422	1.980	30	1	FDEF	
CC(O)=C1C(=O)[C@@H]2[C@H]3[C@H](Cc4cccc5c4[C@@H]3C(=O)N5C)C(C)(C)N2C1=O	2356723276	CSDOXCPMZIXYPE-SPOWBLRKSA-N	366.417	1.939	30	1	FDEF	
O=C(O[C@@H]1C=C=CS(=O)(=O)CC#C/C=C\1)c1cnc2ccccc2n1	31861832	XJUNYBHHLDZXQY-MSECWRQNSA-N	352.371	1.812	30	1	FDEF	
CC(C)C[C@@H](NC(=O)c1ccc(NC(=O)N(C)C)cc1)C(=O)NCC#N	82061505	JVVFVCKHMPNIAB-OAHLLOKOSA-N	359.430	1.564	30	1	FDEF	
C=C1[C@H]2C[C@@]3([C@@H]4C[C@H]5[C@]6(C)CC[C@@H](O)[C@]5([C@H]4N(CC)C6)[C@H]3C[C@@H]2O)[C@@H]1O	255197517	AZAZKLKDEOMJBJ-NYYBZANLSA-N	359.510	1.792	30	1	FDEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(COC(C(=O)O)=CC2=O)N1	587832428	BRKOSEUHFUMWME-ZIDLFYJRSA-N	370.174	1.886	30	1	FDEF	
CCS(=O)(=O)c1cccc(Cc2nc3nc(C#N)c(C#N)nc3[nH]2)c1	586922551	WFUJJZDLHVCSMP-UHFFFAOYSA-N	352.379	1.481	30	1	FDEF	
CCCCCCCCCC(=O)NCCN(CCOCC(=O)O)CC(=O)O	100051320	DZIRUQQVMIQYMV-UHFFFAOYSA-N	374.478	1.731	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]34CO[C@H](O)C(=C[C@H](OC(=O)C(C)C)[C@@H]12)CC[C@H]3O4	2356372742	LKIPQWVGXBBYBZ-AVBXNWRJSA-N	364.394	1.249	30	1	FDEF	
C=C[C@]1(C)CCC2=C([C@@H]1O)[C@@H](O)[C@@]1(O)OC[C@@]23CCCC(C)(C)[C@]31O	2356549528	FKRPVJRJQZWHMU-SYXFZUODSA-N	350.455	1.651	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(C)C[C@H](OC(=O)C(C)=CCO)[C@@H]12	2356594580	VSSKJOWJRGBTGI-RCCFBDPRSA-N	362.422	1.984	30	1	FDEF	
CCCCCC=CC1=C(CO)C(=O)C[C@](O)(CC=C(C)C(=O)O)[C@@H]1O	2356595822	URCJGSIEVALIMC-IEBWSBKVSA-N	352.427	1.898	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(COC(C)=O)CCC=C(COC(C)=O)C[C@H](O)[C@@H]12	2356765760	MSFWFRHMADFLNO-RCCFBDPRSA-N	364.394	1.608	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)/C=C\[C@](C)(O)C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	36423839	QUQPZVOBOIBITF-CEILAOLJSA-N	362.422	1.980	30	1	FDEF	
N#Cc1ccc(OCCNCCCCN2C(=O)[C@@H]3CCCN3C2=O)cc1	96933526	BFLJJDLLMFEPRF-KRWDZBQOSA-N	356.426	1.733	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@@H]3O	238757419	GDUDOACZUAVXMK-DQQYZFESSA-N	350.455	1.953	30	1	FDEF	
C=C1[C@H]2C[C@@H]3[C@H]4N5C[C@]6(C)CCC[C@]47[C@H]([C@@H]2OC(C)=O)[C@]3([C@H](O)[C@H]5[C@@H]76)[C@@H]1O	255262423	RINGSRWVMFQHRI-UBUXLEJNSA-N	371.477	1.335	30	1	FDEF	
C=C1C(=O)[C@]23C[C@@H]1CC[C@H]2[C@]12[C@H](CCC(C)(C)[C@H]1[C@H](O)O[C@H]2O)OC3=O	653733664	CDHUCTWJQVFJAT-IIMYBGIVSA-N	362.422	1.543	30	1	FDEF	
C=CCNC1=C(NCCCN2CCOCC2)C(=O)c2ccccc2C1=O	169341086	QYIDOZBENITZRN-UHFFFAOYSA-N	355.438	1.365	30	1	FDEF	
C=C(C)Cn1c(O)c(CN(C)C)s/c1=N\N=c1/scc(O)n1C	169693528	RHAPCRNMYBVFGA-VMNXYWKNSA-N	355.489	1.415	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCn1c(=O)cc[nH]c1=N	1857573311	QAEYPRPAYAZUNH-KACZPEKHSA-N	361.486	1.788	30	1	FDEF	
N#Cc1nc(N2CCOCC2)[nH]c(=Nc2ccc(OC(F)(F)F)cc2)n1	1857651327	DGNCYEKXMJMVGO-UHFFFAOYSA-N	366.303	1.644	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)[C@@H](OC(C)=O)C(=C)[C@@H]1C[C@H](OC(C)=O)C(=C)[C@H]21	2356397349	BHTRXLOICZLHBF-LSLQXUBYSA-N	362.378	1.071	30	1	FDEF	
N#C[C@H]1C(=O)N=C2SC(S(N)(=O)=O)=NN2[C@@H]1c1ccc(Cl)cc1	103131017	FBRDYYKUMLXWKM-RKDXNWHRSA-N	369.815	1.025	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1C[C@H](OC(=O)CC(C)C)[C@]1(C)[C@H](O)C[C@@H]3O[C@]3(C)[C@@H]21	2356518023	CBQFGDQOTBNMNS-ANDNMRAQSA-N	364.438	1.990	30	1	FDEF	
O=C1C=C2CC[C@@H]3[C@H](CC[C@]4(CO)[C@H](C(=O)CO)CC[C@H]34)[C@@]2(CO)CC1	2356544010	YTJACEMMWCNUGZ-ZTEVBBAKSA-N	362.466	1.641	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)CNCCN1CCN(c2ccc(F)cc2)C1=O	43019432	CKTLBHNIGKJABS-INIZCTEOSA-N	359.405	1.172	30	1	FDEF	
C=C[C@]1(C)C=C2[C@H](O)[C@@]3(O)OC[C@@]4(CCCC(C)(C)[C@@]43O)[C@]2(O)CC1	2356419727	BGGZYIXXXYYDAY-JUAFXFSUSA-N	350.455	1.651	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)CCC=C(COC(=O)C(C)C)[C@@H](O)C[C@@H]12	2356679118	GZIMGDQFKSRIPK-YESZJQIVSA-N	350.411	1.673	30	1	FDEF	
Cn1c(=O)cc(N[C@H]2CCCCNC2)n(Cc2ccccc2C#N)c1=O	36423523	CUTPBADIWWRWAN-INIZCTEOSA-N	353.426	1.021	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@@]12[C@@H](O)O[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	238737918	CDHUCTWJQVFJAT-UIQACMMVSA-N	362.422	1.543	30	1	FDEF	
C#CCn1c(Cn2cnc3c(N4CCOCC4)ncnc32)nc2ccccc21	1857757582	NOIFZOBCKXJIEF-UHFFFAOYSA-N	373.420	1.694	30	1	FDEF	
CCCCCCCC[C@H](CC(=O)OC)O[C@@H]1O[C@H](C)[C@H](O)[C@@H](O)[C@@H]1O	2356636668	QEALUJPEMKLTBE-UXCAXZQLSA-N	362.463	1.513	30	1	FDEF	
COC(OC)[C@]1(C)O[C@]12C[C@]1(C)C(=CC2=O)[C@@H]2O[C@@H]2[C@@H](OC(C)=O)[C@@H]1C	2356786593	AYIBGCBSOAOJOZ-ASSMHVLHSA-N	366.410	1.387	30	1	FDEF	
CCCCCCCC/N=C1\SC[C@@H]2[C@@H](O)[C@@H](O)[C@@H](NC(C)=O)CN12	1772583859	PTJBHKHPRXFAGJ-BWFMDABDSA-N	357.520	1.360	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@@]3(O)O[C@@H](C)O[C@H]3[C@]2(C)[C@]12CO2	100996199	WRFNZQVIXFWODS-MFXFBURESA-N	366.410	1.282	30	1	FDEF	
CCOC(=O)CO/N=C1/c2ccncc2C(=O)c2cn(CCN(C)C)cc21	28824276	AAFCTDCBUHTASU-UZYVYHOESA-N	370.409	1.321	30	1	FDEF	
CC(C)C1=C2[C@@H]3CC=C(CO)[C@H](O)[C@H](O)[C@]3(C)CC[C@@]2(C)[C@H](O)C1=O	2356760828	PBOOPUJZBAKVMB-NYINRHMCSA-N	350.455	1.349	30	1	FDEF	
CC(C)C1=CC(=O)[C@]2(C)CC[C@]3(C)[C@H](C[C@H]4O[C@@]3(O)[C@H](O)[C@H]4CO)[C@@H]12	2356860225	UCYNWENJOAGKGU-OKQFKRJUSA-N	350.455	1.651	30	1	FDEF	
N#Cc1ccc(N2CCC(NCC(=O)N3C[C@@H](F)C[C@H]3C#N)CC2)cc1	84811014	GNEGIQBBJHDFFN-YJBOKZPZSA-N	355.417	1.579	30	1	FDEF	
CC(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O[C@H](C)CCC(=O)/C=C/C(=O)O	149491309	KYDNYEGAUYICTF-ZAPCSRIXSA-N	370.398	1.557	30	1	FDEF	
O=C(/C=C/c1cn([C@H]2C[C@H](CO)N(CCCc3ccccc3)C2)nn1)NO	653918592	GRQQRUSTYHTSNU-CWDJHMJFSA-N	371.441	1.037	30	1	FDEF	
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NO	13808251	NJSIDFBPVWKNNH-UHFFFAOYSA-N	365.367	1.291	30	1	FDEF	
C=C1[C@H](OC(C)=O)C[C@H](O)[C@@H]2CCC3=C(COC(C)=O)C(=O)O[C@@H]3[C@@H]12	2356330178	PGITZFFJBXEEET-RKOFLFEYSA-N	350.367	1.050	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]13COC(=O)C1=CC[C@H]1O[C@@]123	2356410587	PATXPTPKTGKDOG-IHYHXWEISA-N	372.373	1.810	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)C[C@H](O)[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@@H]12	2356479690	ZWJXUWIAGJLWCY-YRBWAZBCSA-N	368.426	1.153	30	1	FDEF	
N#Cc1cccnc1N1CCN(CCNC(=O)c2ccc(F)cc2)CC1	64527248	DJWRUQHQYQAMBK-UHFFFAOYSA-N	353.401	1.644	30	1	FDEF	
C[C@@H]1CC/C(=N\Nc2ccccc2CCO)c2ncc(C(=O)O)c(=O)n21	40802315	LYWZYXTYZMQMHV-GINCOOJBSA-N	356.382	1.647	30	1	FDEF	
C[C@H](C(=O)NO)N1CCN(c2ccc(OCc3ccccn3)cc2)C1=O	40875551	BEIJMRWQUDJPKK-CYBMUJFWSA-N	356.382	1.797	30	1	FDEF	
COC(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O	40934022	MHONVVZOONJZBU-MHWRWJLKSA-N	359.176	1.207	30	1	FDEF	
N#Cc1nc2nc(C3=CCC(=O)N(Cc4ccc(F)cc4)N3)[nH]c2nc1C#N	587164452	RAADVWUWEQPODA-UHFFFAOYSA-N	374.339	1.513	30	1	FDEF	
COC(=O)CCCCCCCCCCOC1=C(O)O[C@@H]([C@H](O)CO)C1=O	100973426	XVTWDTPNEJGGGT-CJNGLKHVSA-N	374.430	1.735	30	1	FDEF	
C=C[C@@H]1[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)CC1(C)C	26834137	BMPCLJPYXFVWKY-ZIAGYGMSSA-N	354.428	1.402	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]3(C)OC(=CC3=O)[C@H](C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12	2356430778	QHXDGTODDBENAN-PVXBJEILSA-N	364.394	1.295	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O)C[C@@H](O)C(=C)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	299808777	SDFKKMBWIQKUOQ-SZQWZXDFSA-N	362.422	1.980	30	1	FDEF	
Cn1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(CN)n1	587885437	ILTQUQCNQRQLJD-UHFFFAOYSA-N	351.237	1.896	30	1	FDEF	
C[C@@H]1CC=C[C@H](O)[C@H](O)CC[C@@H]2O[C@H]2c2cc(O)cc(O)c2C(=O)O1	2356493979	NIYNEOZUYHJSJS-JQHCEUPQSA-N	350.367	1.545	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@H]12	2356509650	WYVBLVKLUBGQFO-TVFCKZIOSA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)CC(=C)[C@@H]1[C@H](O)C=C(C)[C@H]21	2356551212	UUJWTQUSRKDIDN-ZXLDYLNASA-N	360.406	1.448	30	1	FDEF	
C=C(C)[C@@H]1CC[C@@H]2C(=O)O[C@@H]3[C@H]2O[C@@]2(O[C@H]1C(=O)[C@]1(C)O[C@H]12)[C@@H]3C(=C)C	2356621332	XEADZIJHKLPIKW-ATKXPXKUSA-N	360.406	1.927	30	1	FDEF	
COC(=O)[C@H]1C[C@@]23C(=O)C=C(C)[C@@]1(O)[C@@]2(C)Oc1cccc(O)c1C3=O	2356875920	ZUAWISWAXQRIBE-AOTYHWTESA-N	358.346	1.165	30	1	FDEF	
C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C=O)[C@@H](C(=O)CO)CC[C@@H]12	34165818	YWTDWORQGPLRLL-AMFFCYTCSA-N	364.482	1.717	30	1	FDEF	endogenous,in-man
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@@]3(CO3)[C@@H]21	2356377691	IYLODBKNRRIKNH-GDNCQQSUSA-N	374.389	1.767	30	1	FDEF	
N#Cc1ccc2nc(CO[C@H]3CN(C(=O)C4CCOCC4)C[C@@H]3F)[nH]c2c1	2356302469	WGHUDUJDEYERGV-YOEHRIQHSA-N	372.400	1.927	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(=O)CCC)[C@@]1(O)CCC(=O)[C@]21C	2356571457	RNJYRNWBMTZOCM-CGZJWMQNSA-N	350.411	1.938	30	1	FDEF	
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccccc2Cl)cc1	73141141	GOAXUZOFJMPBQF-UHFFFAOYSA-N	352.803	1.554	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@]34CO[C@@H](O)/C(=C\[C@@H](OC(=O)C(C)C)[C@H]12)CC[C@@H]3O4	85541587	LKIPQWVGXBBYBZ-YFERATBASA-N	364.394	1.249	30	1	FDEF	biogenic,in-vitro
NC(N)=NC(=O)c1nc(Cl)c(NC[C@@H]2CCc3ccccc3C2)nc1N	40875916	OHZIGBOMRMYJOE-SECBINFHSA-N	373.848	1.343	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)C(=O)C[C@@H](O)[C@](C)(O)C[C@@H](OCC(C)C)[C@@H]12	238774039	WIAFBXPGOMBRSI-HNIKJNCUSA-N	352.427	1.547	30	1	FDEF	
C/C=C1\CN2[C@H]3C[C@]45c6ccccc6N[C@@]4(O3)[C@H]2C[C@H]1[C@@]5(C=O)C(=O)OC	257530865	RHBAENOZUZWALZ-KVXWCFGNSA-N	366.417	1.815	30	1	FDEF	
N[C@@H](CCC/N=C/[C@@H]1C(=O)Nc2ccc(Br)cc21)C(=O)O	169721072	KUJSDMWFCCJREE-QOEBVBOWSA-N	354.204	1.748	30	1	FDEF	
C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C=O)[C@H]1CC[C@H]2C(=O)CO	2356320657	YWTDWORQGPLRLL-FEZIDNCMSA-N	364.482	1.717	30	1	FDEF	
C[C@@H]1CCC(=O)C2=C3O[C@@]4(C)[C@H](C)C[C@@]3(OC2=O)[C@@H](C=CC(=O)O1)[C@H]4O	2356322786	AYFGLFCHCAUWKV-IBJFBRFESA-N	362.378	1.193	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@](O)(CC2=O)C(C)=C[C@H]2OC(=O)C(=C)[C@@H]21	2356781413	BCMUYGUCOSUWJQ-ZGPDXJMCSA-N	362.378	1.359	30	1	FDEF	
O=C(NO)[C@H](Cc1ccccc1)C(=O)N[C@H]1CCN(Cc2ccccc2)C1	35275979	ZNLMZNRFGYCRNT-RBUKOAKNSA-N	367.449	1.741	30	1	FDEF	
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@]12CC=C[C@](C(=O)O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	85800044	OCSSJFLGODGXOU-FGINVPIGSA-N	360.362	1.121	30	1	FDEF	in-man
C[C@@H]1Cc2ccc(F)c(Br)c2[C@]2(COC(C(=O)O)=CC2=O)N1	587832412	BRKOSEUHFUMWME-KWKYVRJSSA-N	370.174	1.886	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)C(C)=C1C=C[C@@](C)(O)[C@H]12	2356391078	JJJXHWYXFAYISP-SQPDSBPRSA-N	360.406	1.590	30	1	FDEF	
CC(=O)Oc1cccn([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c1=O	27554871	ANFQEDWOYMXJTA-SJORKVTESA-N	354.362	1.767	30	1	FDEF	
CC(C)C(=O)N[C@@H](CCS)C(=O)N[C@H](Cc1ccccc1)C(=O)O	40617263	ZKJXPQAMMOQZJQ-UONOGXRCSA-N	352.456	1.259	30	1	FDEF	
O=C1C=CC=C/C1=C1/NN=C(S[C@@H]2CC(=O)N(c3ccccc3)C2=O)O1	135938682	HNCRJRCFKCGWFL-RGHBXIHOSA-N	367.386	1.849	30	3	FDEF	
C=C1C(=O)O[C@H]2[C@H]3[C@@](C)(O)CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238734119	AUEFVUZSTJEROQ-IWCJNQAZSA-N	364.438	1.894	30	1	FDEF	
C=C(/C=C/[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@]12C)[C@H](O)CO	257565852	VJXXTZUXTRIHAZ-JOXUQIRFSA-N	354.487	1.387	30	1	FDEF	endogenous,in-man
CS(=O)(=O)N[C@@H](C(=O)N[C@H](C=O)Cc1ccccc1)c1ccccc1	13780264	DBOUZIXPCHDOCR-DLBZAZTESA-N	360.435	1.203	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](OC(=O)C(C)=CCO)CC(=C)[C@@H]1C[C@H](O)C(=C)[C@H]12	2356330902	CILZKZHKUCDCRP-ZCVDQKGDSA-N	360.406	1.448	30	1	FDEF	
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@](C)([C@]34CO4)[C@@]2(CO)C[C@@H]1OC(=O)CC(C)C	100824948	RCFUVEKOPPKTBN-SMYUGJJSSA-N	366.454	1.580	30	1	FDEF	endogenous,in-man
C[C@@H]1CC(=O)[C@]2(CO)[C@H]([C@H](O)CC[C@]23CO3)[C@@]1(C)C[C@@H](O)c1ccoc1	2356322498	LKOMKJANJIVHOA-RYDQSVKCSA-N	364.438	1.837	30	1	FDEF	
CC1(C)CC[C@H](O)[C@]2(C)C3=C(C(=O)[C@](C)([C@H](O)CO)CC3)[C@@H](O)C[C@H]12	2356540440	XSYFWZJKXGYNTC-ZXZLUOCLSA-N	352.471	1.573	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CCO)CC(=C)[C@@H]1[C@@H](O)C=C(C)[C@H]21	2356551209	UUJWTQUSRKDIDN-IZPLOLCNSA-N	360.406	1.448	30	1	FDEF	
C=C[C@]1(C)[C@@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@]2(O)C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	238758206	PJQLULXCJWSZLM-DDSGXSOASA-N	362.422	1.836	30	1	FDEF	
C[C@H]1C[C@H]2OC(=O)[C@@]3(C)[C@H]2[C@H](C[C@]2(C)OC1=CC2=O)O[C@]3(O)[C@@]1(C)CO1	685935816	CDLFKJLFYKQREE-GDALOUGWSA-N	364.394	1.082	30	1	FDEF	biogenic,in-vitro
COc1ccc(S(=O)(=O)[C@@](C)(Cc2cccnc2)C(=O)NO)cc1	13520814	BCVFMUCILNFXOC-INIZCTEOSA-N	350.396	1.371	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@H](C(=O)C(C)=CC)[C@H]12)O3	2356672930	CEYNAONLCJHBMU-AXWIHUDSSA-N	358.390	1.800	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C3/CC[C@@H]4O[C@@]4(C[C@H](OC(=O)C(C)C)[C@@H]12)[C@@H](O)OC3	138508578	XFUPYBHPEVBTJS-BYAQYYBXSA-N	364.394	1.249	30	1	FDEF	
CCCCCCCCCCCC[C@@]1(O)C(=O)O[C@@H](C(=O)O)[C@]1(O)C(=O)O	43215187	NFUSNACHMOKOQN-VHSSKADRSA-N	374.430	1.854	30	1	FDEF	
C=C(/C=C/[C@H]1[C@](C)(O)[C@@H](O)[C@@H](O)[C@@H]2C(C)(C)CCC[C@]21C)[C@H](O)CO	85992923	VJXXTZUXTRIHAZ-JLMJPIEESA-N	354.487	1.387	30	1	FDEF	in-man
Cc1ncnc(N2CCC3(CC2)OCCCO3)c1C#Cc1ccc(N)nc1	149160018	APXSIFBNNVIMQF-UHFFFAOYSA-N	365.437	1.895	30	1	FDEF	
CC1=C(Cl)C(=O)[C@@]2(C)C1=CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]21	238773454	AADARBXIPKSRIY-JETKMISXSA-N	350.798	1.772	30	1	FDEF	
C[C@@H]1/C(O)=C2/C(=O)N[C@H](Cc3ccc(cc3)OC[C@H]3O[C@@H]3CC[C@@H]1O)C2=O	103186604	VTJGYKOVEXOBKN-FIHXCECUSA-N	373.405	1.046	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(CO)=C[C@H]2CC(=O)C(=C)[C@H]21	2356560483	ZZRXABMDCRXLOC-AIBPABTDSA-N	358.390	1.800	30	1	FDEF	
C=C1[C@H](O)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@H]1CCC1=CCOC1=O	2356623700	KNCLIXUHDVRNQB-VFPCOIFRSA-N	350.455	1.963	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H]1OC(=O)C(=C)[C@@H]1[C@@](C)([C@@H]1CO1)[C@H]2OC(=O)/C(C)=C/C	238775054	PKSTXAIOYAGNNT-MQXORQTESA-N	374.389	1.479	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@H]2O)[C@]1(CO)CC[C@H](O)C(C)(C)[C@@H]1C[C@H]3O	238761337	QYSUBGQTBLGCNM-WECHPXPHSA-N	350.455	1.039	30	1	FDEF	
CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)[C@H]2C[C@H](CC#N)C2)C1	261088755	DBZPDOVADFHKLP-ZSZSROOQSA-N	374.470	1.537	30	1	FDEF	
CCCC(=O)C1=C(O)C(=O)c2cc(OS(=O)(=O)O)cc(O)c2C1=O	31706497	JTYQHTLKGJSIAL-UHFFFAOYSA-N	356.308	1.134	30	1	FDEF	biogenic
Nc1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)[nH]c1=O	587889870	CXZPFBYBARRSOY-UHFFFAOYSA-N	351.193	1.369	30	1	FDEF	
C[C@H]1C[C@H]2[C@@H]3CC[C@@](O)(C(=O)CO)[C@@]3(C)C[C@@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12	11592705	VHRSUDSXCMQTMA-CRWIJSPXSA-N	374.477	1.804	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	13486786	BMZQSJPEGUQSCC-UWSIQKJNSA-N	362.422	1.672	30	1	FDEF	
O=C(NO)c1ccccc1OC[C@H](O)Cn1cc(-c2ccccc2)nn1	169324511	SLNDSPVJZANGSX-CQSZACIVSA-N	354.366	1.504	30	1	FDEF	
O=C(O)[C@H]1CCCN(CCO/N=C/c2cccnc2Br)C1	1857538926	WXISWDYYLUHFNG-UWONZBIMSA-N	356.220	1.991	30	1	FDEF	
C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32[C@@H](O)N1CO	2356386877	ZDPXTYJWRPEBSK-XLNNZYNESA-N	373.493	1.834	30	1	FDEF	
CC[S@@](=O)c1ccc2n(c1)cc(-c1ccc(/C=N/NC(=N)N)cc1)[n+]2C	26834115	CGTWWBNRVWICDG-VBRWHTHGSA-N	369.474	1.375	30	1	FDEF	
C=C1C[C@H](OC(=O)C(C)=CC)[C@@H]2C(=C)C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]1O	2356474452	SDFKKMBWIQKUOQ-RZFLPCETSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CCC3=C(C)C[C@H](OC(=O)C3=C[C@H](O)OC3)[C@@H]12	2356578551	VZISNPAYLUAVSJ-YYWYGQEZSA-N	358.390	1.957	30	1	FDEF	
COc1ccc(/C=N/OC[C@@H](O)CNC[C@@H](C)O)cc1OC1CCCC1	45256578	PDOXFCZAQAWBPK-NJSYOOGUSA-N	366.458	1.698	30	1	FDEF	
C[C@]12CCC[C@@]3(C)[C@H]1[C@@H](C[C@@]1(CO1)[C@]31CC[C@]3(CO[C@H](O)C3)O1)OC2=O	84713671	IARPMRDAHBVKSU-WOFMNKQLSA-N	364.438	1.924	30	1	FDEF	
C=C(CO)[C@]12O[C@@]13[C@@H](OC(=O)C(C)C)C(C)(C)C[C@@H]3[C@H](C)[C@H](O)[C@@H]2O	2356325460	XSISFAKNZSTKFB-NWUDHDOISA-N	354.443	1.028	30	1	FDEF	
CCOC(=O)[C@@]12C(=O)C=C3C=Cc4ccc(OC)c(O)c4[C@]31CCN2C	2356681420	UGIQUTOYWQRVGD-PMACEKPBSA-N	355.390	1.812	30	1	FDEF	
C[C@@](O)(C#Cc1cc2c(cc1F)OCCn1cc(C(N)=O)nc1-2)CC#N	215751063	PJHPPULKWBESQM-GOSISDBHSA-N	354.341	1.197	30	1	FDEF	
NNC(=S)N/N=C(\C[C@H]1OC(=O)c2ccccc21)c1ccccc1O	73387292	KUFFFEFHLALAHL-OOWUWCJESA-N	356.407	1.736	30	1	FDEF	
COc1cc(OC)c2c(c1C(N)=O)OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C	40899173	MFGCMFGBENVXNN-GOSISDBHSA-N	359.334	1.321	30	1	FDEF	
CC(C)(O)C#CC#Cc1ccc(OCC2(C(=O)NO)CCOCC2)cc1	299839954	UCUNFEBTLGUAAR-UHFFFAOYSA-N	357.406	1.493	30	1	FDEF	
COC1=C(C)C(=O)c2c(c(COC(C)=O)c3n2CC[C@@H]3OC(C)=O)C1=O	13886910	MFXVALLRCQGPKC-LBPRGKRZSA-N	361.350	1.859	30	1	FDEF	
C=C1CCC2=C(COC(C)=O)C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)CC1=O	209517603	QSFGHNPWWLRLLB-UXTUSRMKSA-N	362.378	1.959	30	1	FDEF	biogenic
COC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)NO	5579679	AXUYKQYDXYCOFL-HNNXBMFYSA-N	350.415	1.733	30	1	FDEF	
CC1=C[C@]2(O)OC[C@@H]3O[C@@]32CC[C@](C)(O)C=CC[C@](C)(O)[C@H](O)CC1	2356419508	VMELCOAFYKVXEQ-SGYMCOKNSA-N	354.443	1.172	30	1	FDEF	
CN1C(=O)C(=C2NNC(O)=C2C=Nc2ncccn2)C(=O)c2ccccc21	2356858477	TUHODBWBEJNQKN-UHFFFAOYSA-N	362.349	1.170	30	1	FDEF	
O=C(O)Cn1ccc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)n1	587890587	NFXRKVLPVGSMRW-UHFFFAOYSA-N	366.204	1.985	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]3C=C(C)CC[C@]3(CO)[C@]1(C)[C@@]21CO1	101482606	MQZSNQVROSOYJP-QXFUVKNKSA-N	350.411	1.110	30	1	FDEF	
C[S@@](=O)c1cc(-c2ccc(OCC[S@](C)=O)cc2)oc(=O)c1C#N	28352244	CEQQBYBAXXAWOG-RPWUZVMVSA-N	365.432	1.673	30	1	FDEF	
C[C@@H](CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N	36310875	QVLODQGODKAXNO-RDJZCZTQSA-N	356.470	1.921	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(\CO)C3=CC(=O)[C@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	238789155	IXKMCWHVMLFWQY-FMDIRFKDSA-N	362.378	1.216	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](OC(=O)[C@H]3CN3CCC[C@H]3C(=O)O)[C@@H]12	3811564	KTROAXMUYHQRSZ-GZFXCQGHSA-N	363.454	1.820	30	1	FDEF	
O=C(C[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)C(=O)O)NO	29545810	LOZHIAIAXILPEC-IRXDYDNUSA-N	370.405	1.553	30	1	FDEF	
CC(=O)OC[C@]12CC(=O)C(C)=C[C@@H]1O[C@H]1[C@H](OC(C)=O)C[C@@]2(C)[C@]12CO2	2356509479	QPNKJBIQOAHKKH-RSQDCSKSSA-N	364.394	1.333	30	1	FDEF	
CC1=CC(=O)C2=C(COC(=O)CC(C)C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@H]12	2356683830	FGRWXWJJWSDNFR-UROUGOOJSA-N	362.422	1.960	30	1	FDEF	
C=C[C@]12C=CCN3CC[C@]4(c5cc(O)ccc5NC(=O)[C@]4(C(=O)CO)C1)[C@H]32	2356735459	ATYHYLVKIPVPMW-BVOGOJNSSA-N	366.417	1.350	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)[C@H](C)[C@H](O)[C@H]2OC(=O)C(=C)[C@@H]21	2356819468	FBWFHGQZIPHZBF-PCRHENDQSA-N	362.378	1.215	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)/C=C/[C@@](C)(O)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12	238778488	QUQPZVOBOIBITF-CEFARSKBSA-N	362.422	1.980	30	1	FDEF	
C=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@H](C2=C/C(=C\C(C)(C)O)OC2=O)[C@H]1CO	166805075	QYSAEOBDCOBHDU-GVMFGWQHSA-N	364.438	1.608	30	1	FDEF	
COc1ccc(C#Cc2ccc(C)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1857752962	UDYGPXZHASSCKV-NCYKPQTJSA-N	354.402	1.557	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)C[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12	29134060	NWAGJEHYRXNHPW-COURSEHYSA-N	362.422	1.911	30	1	FDEF	biogenic
CC(=O)N[C@H](C(=O)O[C@H](C=CC=CC=CC(=O)O)[C@@]1(C)CO1)C(C)C	2356696714	MYMXUMFGSHXOJY-UWWQBHOKSA-N	351.399	1.601	30	1	FDEF	
C=C[C@](C)(CCC=C(C)C)O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC(C)=O	2356726876	ZJOOXZAWYJUGCE-BQULAQKPSA-N	358.431	1.065	30	1	FDEF	
C=C1C[C@H]2O[C@H]2[C@@](C)(O)CC[C@@H]2/C(=C\[C@H](O)[C@@H]3OC3(C)C)C(=O)OC[C@@H]12	34985755	XOKJZCSNCKKVMD-IPHFPTHSSA-N	364.438	1.499	30	1	FDEF	
O/N=C1\CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	143789455	VSMZDSHOLWUWRG-ROEBURQOSA-N	356.422	1.787	30	1	FDEF	
CC1=C[C@H]2O[C@@H]3[C@H](O)C[C@@](C)([C@@]2(CO)C[C@@H]1OC(=O)CC(C)C)[C@@]31CO1	100824947	RCFUVEKOPPKTBN-TYVQWCHMSA-N	366.454	1.580	30	1	FDEF	endogenous,in-man
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)F	27556494	BDYCFJVHARVNSQ-SSDOTTSWSA-N	371.293	1.140	30	1	FDEF	
C[C@H](NC(=O)[C@H](S)Cc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)O	28229161	YSFYVNRABGRTNY-IACUBPJLSA-N	350.440	1.108	30	1	FDEF	
C=C(C)CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)[C@H]1C5	26721820	XYNMWXGXZKKUFD-PSOYPTMXSA-N	365.433	1.981	30	1	FDEF	
O=C1[C@@H]2O[C@@H]2[C@@]23CC[C@]45[C@H]2N1CC[C@@H]4c1cc2c(cc1N5C(=O)C3)OCO2	2356713199	BMYRMSHKKOZZKI-DPBGBIDUSA-N	366.373	1.150	30	1	FDEF	
COc1cccc(C(=O)NCCN2CCN(c3ncccc3C#N)CC2)c1	64527542	QYYHRSROCIJIIK-UHFFFAOYSA-N	365.437	1.514	30	1	FDEF	
CC(C)C[C@H](NC(=O)c1cccc(-c2ncccn2)c1)C(=O)NCC#N	82065540	XYSRDYRIFRSZTR-INIZCTEOSA-N	351.410	1.928	30	1	FDEF	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@H]2OC3=O	238758946	WZYJEEIAFBHYJS-DVTFDVENSA-N	362.422	1.195	30	1	FDEF	
NC(=O)c1cccc2nc(-c3ccc(C(C=O)C=O)c([N+](=O)[O-])c3)[nH]c12	587262485	UTYQRDAAYQHFPL-UHFFFAOYSA-N	352.306	1.718	30	1	FDEF	
CN1/C(=C(\O)Nc2ccc(O)cn2)C(=O)c2sccc2S1(=O)=O	5140766	INPPRTDYEGRTIU-RAXLEYEMSA-N	353.381	1.505	30	1	FDEF	endogenous,world
O/N=C1\CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@@H]1O5	169365365	VSMZDSHOLWUWRG-JHFOUGOKSA-N	356.422	1.787	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]13COC(=O)[C@@H]1C=C[C@@H]1O[C@@]123	2356413878	LPVMKNVXWGXIDV-JSMAPFGHSA-N	372.373	1.666	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(CO)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356608997	LMMIAIJOVZTZBV-XWTMOSNGSA-N	362.422	1.982	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@H](CO)CCC/C(CO)=C\[C@H]2OC(=O)C(=C)[C@H]12	36375093	RJHSXEZOOUJAQE-HFLAOCNZSA-N	350.411	1.673	30	1	FDEF	
O=C(/C=C/c1ccccc1)N[C@H](CC(=O)NCc1ccccc1)C(=O)NO	45348009	ZISAOCXNPSAHAU-FMQWLBJXSA-N	367.405	1.397	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C[C@@H](O)C(=C)C[C@H](OC(=O)/C(C)=C/C)[C@H]12	299818037	SDFKKMBWIQKUOQ-NTDHNTHLSA-N	362.422	1.980	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3[C@H](OC(=O)C(C)=CC)C[C@](O)(CO)[C@@H]3C[C@H]12	2356403480	KONXFNBBKDOOSQ-LQAKBWQZSA-N	362.422	1.672	30	1	FDEF	
N#Cc1cc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(OCC(=O)O)cc1F	28875664	VCRJGDMIXXMMSM-UHFFFAOYSA-N	373.296	1.999	30	1	FDEF	
COC(=O)[C@@H]1[C@H](C)C[C@@H]2[C@@H]3C=C4C(=O)C[C@@H](C[C@H](O)C[C@@H]3C=C[C@@H]21)OC4=O	2356699756	IFUTUZXBIKZLEG-DJCCKKFCSA-N	374.433	1.816	30	1	FDEF	
NC(=S)N/N=C1\CCS(=O)(=O)c2c(Br)cc(F)cc21	84724975	NNIMNKQQFVECPY-RIYZIHGNSA-N	366.237	1.303	30	1	FDEF	
N#Cc1ccc(Nc2nn([C@H]3CC[C@H](O)C[C@@H]3C#N)cc2C(N)=O)cc1	221140741	DWLHJUREPYSPFS-INWMFGNUSA-N	350.382	1.823	30	1	FDEF	
C/C1=C/[C@]2(O)OC[C@@]3(C)O[C@@]23CC[C@](C)(O)/C=C/C[C@@](C)(O)[C@@H](O)CC1	102827819	AVXDNMHXRAPSJK-FQBHOKFPSA-N	368.470	1.562	30	1	FDEF	
COc1cc(OC)c(OC)cc1/C=N/n1c(S)nnc1-c1cnccn1	103225629	YWEMXPBKGXXLJH-UFWORHAWSA-N	372.410	1.932	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@@H]12	2356450330	PKEFTLXVPFZWFQ-PTIUUAQKSA-N	362.422	1.980	30	1	FDEF	
O=C(NO)[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1	49942486	OCJCXTOYNOEDCS-LJQANCHMSA-N	367.449	1.695	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)C=C(C)C)CC(C)=C1C(=O)[C@H]3O[C@@]3(C)[C@@]12O	85690455	YMFJMBLNVJHUFO-FAPAECABSA-N	374.389	1.154	30	1	FDEF	
C=C[C@]1(CO)C[C@H]2[C@H]3Cc4ccc(OC)c5c4[C@]2(CCN3C)[C@@H](O5)[C@@H]1O	194854302	DMJBQGHBXFMVMS-GKVPRHBBSA-N	357.450	1.500	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3	238763260	BMVJFNLJSZHNNS-CZXWSBJMSA-N	374.389	1.527	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@H](O)[C@@]3(COC(=O)CC(C)C)C[C@H]12	238775422	LWWMKUMNVVIUJC-DNDZGJHHSA-N	366.454	1.832	30	1	FDEF	
COC1=CC2=C3C=c4c(OC)c(OC)c(OC)cc4=CN3CCC2=CC1=O	377815970	NTHBIBVWISAMED-UHFFFAOYSA-N	367.401	1.244	30	1	FDEF	
CCn1c(=O)c2c3c(cnc2n(CC)c1=O)C(=O)C1=C(C3=O)[C@H]2CC[C@H]1C2	299838941	PATSPRHVVMSCMC-UWVGGRQHSA-N	365.389	1.704	30	1	FDEF	
O=C(O)[C@@H]1CCCN(CCO/N=C/c2cccc(Br)n2)C1	1857562687	ABFPMANROLVQGN-LKBVRNOZSA-N	356.220	1.991	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(COC(=O)C(C)=CC)C[C@@H](O)[C@H]12	2356421179	BOJZVKSJTQHEHG-TVFCKZIOSA-N	362.422	1.982	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)OC	2356672960	DCYKYFYDBJFJHO-CXIDBVNESA-N	360.406	1.116	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(=O)C(C)C)[C@]1(C)CCC(=O)[C@]21O	2356687411	PAWUSGXRJIBLEE-VLRIOREASA-N	350.411	1.794	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C[C@@H](O)/C(=C/CO)C(=O)O	195497500	MEXBYSAGIOJJTO-XGRVUNSDSA-N	368.470	1.483	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@@]2(C)OC(=CC2=O)[C@H](C)[C@H](O)[C@H]2OC(=O)C(=C)[C@H]12	1857611777	FBWFHGQZIPHZBF-SCKGQUEHSA-N	362.378	1.215	30	1	FDEF	
O=C(NO)c1ccc2c(c1)C[C@@H](NS(=O)(=O)c1cccc(F)c1)CN2	113843733	SNIDNJQAWBKEMZ-CYBMUJFWSA-N	365.386	1.260	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@H](O)[C@]1(C)[C@H](O)CC=C(C)[C@@H]21	2356599053	MFBXVHFBISQHLH-KVVMCLRTSA-N	362.422	1.670	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)[C@H](C)[C@H]1C(=O)C=C(C)[C@@H]21	2356675562	AECULMKGNBGPKV-UGLSGDCBSA-N	360.406	1.734	30	1	FDEF	
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@@H](OC(=O)C(C)=CCO)C[C@H]12	2356693079	WWSYEWWKDKWTKC-CMURFVSUSA-N	360.406	1.448	30	1	FDEF	
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@@H]3NC(=O)c1cccnc1	28107690	WLUPSCOYKPDNAQ-LBPRGKRZSA-N	363.377	1.122	30	1	FDEF	
COC(=O)[C@H](Cc1ccccn1)NC(=O)CCCCCCCC(=O)NO	96921833	PFCFDLMMOWZLPP-HNNXBMFYSA-N	365.430	1.518	30	1	FDEF	
COc1cccc2c1[C@H](O)[C@]13C=CC4=C(C(=O)C[C@H](C)[C@@H]4O)[C@]1(O3)C2=O	85640320	CMROOOSFLGKKFK-ZWIYHWJFSA-N	354.358	1.269	30	1	FDEF	biogenic
CN[C@H](C#Cc1c(F)ccc2c1/C(=C/c1[nH]ccc1OC)C(=O)N2)CO	14947109	ZSPQUICTVOBVJJ-NASPGAHYSA-N	355.369	1.587	30	1	FDEF	
CN1C(=O)N(C)[C@H]2[C@H]1NC(=S)N2/N=C/C=C/c1ccccc1[N+](=O)[O-]	1857646508	SBKMDQUCVBDIFB-CWUQRZELSA-N	360.399	1.433	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)[C@H](C)[C@@H]1C(=O)C=C(C)[C@H]21	2356675564	AECULMKGNBGPKV-XVXYKVICSA-N	360.406	1.734	30	1	FDEF	
O=C1C=C[C@]2(C[C@H](O)OC3=C2C(=O)c2oc4cc(O)c(O)cc4c2C3=O)O1	5600617	GGOAIAMUTGCTLP-ADLMAVQZSA-N	370.269	1.068	30	1	FDEF	biogenic
COc1cc2c(cc1OC)[C@]13C[C@@H](OC)C(=O)C=C1CCN3C(=O)C2=O	142444807	QKDKQEMXPXECKA-APWZRJJASA-N	357.362	1.242	30	1	FDEF	
O=C(N[C@@H](C(=O)NO)c1ccc(-n2cccn2)cc1)c1ccc(F)cc1	299820021	DZQODXUHSICRDF-MRXNPFEDSA-N	354.341	1.988	30	1	FDEF	
C=C1CC[C@@H]2[C@](C)(CO)[C@@H](O)CC[C@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@@H]1O	169300554	BOJKULTULYSRAS-URRMWBJESA-N	350.455	1.963	30	1	FDEF	
COCN1C(C)=[N+](Cc2cnccn2)[C@@H]2C(=O)c3ccccc3C(=O)[C@H]21	1857536799	QFTOYAKJSNJEGL-IRXDYDNUSA-N	351.386	1.143	30	1	FDEF	
O=C1CCC2=C1[C@H](c1csc([N+](=O)[O-])c1)C1=C(CCS1(=O)=O)N2	103302847	OGBNKWVFNFZJFQ-LBPRGKRZSA-N	352.393	1.990	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(/CO)C[C@H](OC(C)=O)[C@@H]12	101639299	XFZPJBLGAHKFAT-KJYAUEFBSA-N	364.394	1.608	30	1	FDEF	
COc1ccc(CNC(=O)[C@@H]2C(=O)N(O)C(=O)c3ccccc32)cc1OC	103138358	BYQMIZKANASQRH-MRXNPFEDSA-N	370.361	1.475	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]23O[C@@H]2CCC(=C[C@@H]2OC(=O)[C@H](C)[C@H]21)CO[C@@H]3O	2356740393	FJHYOVJXDRUWEY-OGWDALNHSA-N	364.394	1.249	30	1	FDEF	
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccc(F)cc1	84614933	LTNJMTMBNPNPNS-KRWDZBQOSA-N	372.400	1.848	30	1	FDEF	
C=CCN1C(=O)S[C@H](Cc2nc3cc4c(cc3[nH]2)OCC(=O)N4)C1=O	587038870	NDAUXYWDNHNVBU-GFCCVEGCSA-N	358.379	1.686	30	1	FDEF	
CC(C)C1=CC(=O)[C@@]2(C)C[C@@]3(O)O[C@@]4(C(=O)[C@]13C)[C@H](O)[C@@H](C)CC[C@@]24O	104366506	GUZTTZMSRBAQKX-PUTDYHQRSA-N	364.438	1.116	30	1	FDEF	endogenous,in-man
C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3[C@H](OC(=O)C(C)C)C[C@](O)(CO)[C@@H]3C[C@H]12	2356582987	DRKXWPAQDMUJGO-LAOQMUKWSA-N	350.411	1.362	30	1	FDEF	
CC=CC(=O)O[C@@H]1[C@H](O)[C@H]2O[C@@H]3C=C(C)[C@H](O)C[C@@]3(C)[C@@]1(C)[C@@]21CO1	2356664018	DPHSCJIDHMQVIC-BTHSYWIVSA-N	350.411	1.109	30	1	FDEF	
O=C(N[C@H](CS)C(=O)O)c1coc(-c2nc3ccccc3cc2O)n1	2356800520	RBQMFLPOEYGTJP-LLVKDONJSA-N	359.363	1.708	30	1	FDEF	
O=C(CCCC1CCN(S(=O)(=O)NCc2ccccc2)CC1)NO	73140544	SOGRFLVPJSSLCJ-UHFFFAOYSA-N	355.460	1.409	30	1	FDEF	
Cn1c(=O)n(Cc2cccc(C#N)c2)c2c(N3CCC[C@@H](N)C3)ccnc21	199369537	HUKUQPYCQIHMSG-MRXNPFEDSA-N	362.437	1.582	30	1	FDEF	
COc1ccc([C@@H]2C3(C=CC(=O)C=C3)C[C@@]3(O)N(C)C(N)=N[C@]23OC)cc1	38261097	LOCCWLUEAKXVJT-UXPWSPDFSA-N	369.421	1.155	30	1	FDEF	biogenic
C=CCN1C(=O)S[C@@H](Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)C1=O	587039857	WDOOITFYMLTQTN-VIFPVBQESA-N	366.424	1.003	30	1	FDEF	
C=CCN1C(=O)S[C@H](Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)C1=O	587039780	UWIYDCFJOZMDLN-LLVKDONJSA-N	366.424	1.003	30	1	FDEF	
C=C1C[C@H](OC(=O)[C@]2(C)O[C@@H]2C)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C(=O)[C@H]1O[C@]12C	2356389978	MNFZQQPELKQKIN-YXVVFRFZSA-N	374.389	1.106	30	1	FDEF	
COC1=CC=C/C(=C2\N=C(N3CCN(C)CC3)c3ccccc3N2)C1=O	104002280	NIELYRZMBSMXJO-XDJHFCHBSA-N	350.422	1.987	30	3	FDEF	
Cc1c(O)c(O)c2c(c1O)C(=O)C(SCCO)=C(SCCO)C2=O	27646215	IVUJOTGHCBLNPA-UHFFFAOYSA-N	372.420	1.153	30	1	FDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(C)=O)C3=C(COC(C)=O)C(=O)O[C@H]3[C@H]12	2356486836	FTPSTBSYEVZNTA-OVLUMVCASA-N	364.394	1.440	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@@H]12	2356509649	WYVBLVKLUBGQFO-OWSLCNJRSA-N	362.422	1.982	30	1	FDEF	
Cc1cc(F)ccc1COc1ccc(S(=O)(=O)NCC(=O)NO)cc1	28529032	YVGWSXMSMMFWPD-UHFFFAOYSA-N	368.386	1.497	30	1	FDEF	
C=CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2c(c1)OCO2	2356841013	NDVAKIVNGUBZDG-JQHSSLGASA-N	371.481	1.973	30	1	FDEF	
CN1CC(N)=N[C@](C)(c2cccc(NC(=O)c3ccc(C#N)cn3)c2)C1=O	72318810	MFNPKKFGRAJHQS-LJQANCHMSA-N	362.393	1.250	30	1	FDEF	
CC(C)(CC(=O)N1CCc2ccsc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N	96301006	JAJZIENLNRTEFR-WMLDXEAASA-N	374.510	1.891	30	1	FDEF	
C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3C[C@@H](O)/C(C)=C/[C@H](OC(=O)C(C)C)[C@H]12	238746777	YVMWLPLYOKUAMP-MSVDRDIUSA-N	350.411	1.911	30	1	FDEF	
COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@H]4CC[C@H](O)C(=O)[C@]4(C)[C@@H](C1=O)[C@@]32C	653797732	DPQZOBOMBPKCPX-ZCDCQVPJSA-N	362.422	1.794	30	1	FDEF	
CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N[C@H](C#N)CCc1ccccc1	13492531	KLNHRDVDAQJAGQ-ROUUACIJSA-N	372.469	1.694	30	1	FDEF	
C[C@@H]1C(O)=C2C(=O)N[C@@H](Cc3ccc(cc3)OC[C@@H]3O[C@@H]3CC[C@H]1O)C2=O	2356419520	VTJGYKOVEXOBKN-JMWBNMSQSA-N	373.405	1.046	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@@H](OC(=O)C(C)=CC)CC(CO)=C1C[C@@H](O)C(=C)[C@@H]12	2356391919	IKPWGGAKSUAMDL-FPSMNIFISA-N	360.406	1.592	30	1	FDEF	
COc1cc(CC/N=C\C=C2\C=C(C(=O)O)N[C@H](C(=O)O)C2)ccc1O	56874780	SBHOSQZNRDXQAX-WSESCXGKSA-N	360.366	1.356	30	1	FDEF	biogenic,in-vitro
O=C1CC[C@@]23Oc4ccc(O)c5c4[C@@](Oc4cccc1c42)(O3)[C@@H]1O[C@H]1[C@@H]5O	2356571170	KMEFIGLUOCJXJM-UJMXGEILSA-N	366.325	1.990	30	1	FDEF	
C=C1C[C@@]23C[C@H]1CC[C@@H]2[C@@]12OC(=O)[C@@](C)([C@H](O)C[C@@H]1O)[C@H]2[C@H]3C(=O)OC	2356584210	WWNHRCUKPPVQCB-WJZQGCMHSA-N	362.422	1.195	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=C[C@@H](O)[C@H]3[C@]3(CO3)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238782111	BAIHGBNYLVDYFA-FQLZXFNZSA-N	360.406	1.688	30	1	FDEF	
C[C@@H](O)[C@H](NC(=O)c1ccc(C#CC#CC2CC2)cc1Cl)C(=O)NO	1857645518	ODBWQKNNJLOYRH-BZNIZROVSA-N	360.797	1.090	30	1	FDEF	
CCc1cc(N2CCCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	3918704	PWGFTLPNGZRQHY-UHFFFAOYSA-N	352.460	1.056	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@@H](O)[C@H]1[C@H]2O)C(=C)[C@@H](C(C)(C)CCCO)C[C@H]3O	2356400935	OCYZZLMYUNIWJG-JPKRTDIGSA-N	350.455	1.205	30	1	FDEF	
C=C(CO)C(=O)O[C@@H]1c2c(C)coc2C[C@]2(O)[C@H](O)CC[C@@H](C)[C@@]12C	2356405829	FWGLIUXDRVSEAS-JTENSIAXSA-N	350.411	1.805	30	1	FDEF	
C=C1[C@H]2CC[C@H]3[C@]45C(=O)O[C@@H](O)[C@H]4C(C)(C)CC[C@H]5OC(=O)[C@@]3(C2)[C@H]1O	2356439921	ICPLPROGYSGGPU-QBJVBNDHSA-N	362.422	1.543	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]3C(C)=CC[C@H](O)[C@@]3(C)[C@@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356599054	MFBXVHFBISQHLH-LFOKIXDMSA-N	362.422	1.670	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(COC(=O)C(C)=CCO)=C[C@@H](O)[C@@H]12	2356684147	KJJWPGMBKPQMMD-KZNAEPCWSA-N	362.422	1.984	30	1	FDEF	
C[C@@H]1C[C@@H]2[C@H]([C@H](O)C[C@]3(C)[C@@H]2CC[C@]3(O)C(=O)CO)[C@]2(C)C=CC(=O)C=C12	254036028	VHRSUDSXCMQTMA-TXFVCMPJSA-N	374.477	1.804	30	1	FDEF	
O=C(N[C@H](C(=O)NO)c1ccc(-n2cccn2)cc1)c1cccc(F)c1	299822403	OQNJTJVDXVRAAX-INIZCTEOSA-N	354.341	1.988	30	1	FDEF	
C=CC(=O)c1ccc2c(c1)OCCOCCOCCOCCOCCO2	5600901	GFTQASVZKKIMHH-UHFFFAOYSA-N	366.410	1.893	30	1	FDEF	
Cc1c(C(=O)NCCC#N)sc(=O)n1Cc1ccc(C(=O)N(C)C)cc1	61896769	JNNOAMVGAHDRLX-UHFFFAOYSA-N	372.450	1.612	30	3	FDEF	
C=C1[C@@H](O)[C@]23C[C@H]1C(=O)C[C@@H]2[C@]12[C@@H](O)CC[C@@]4(C)CN(CC)[C@@H]1[C@H](C3)[C@@H]42	2356505426	DZSDMABPEQWYGR-XEVVCJIRSA-N	357.494	2.000	30	1	FDEF	
N#Cc1c(N)[nH]c2ccc(Oc3ccc(NC(=O)[C@H](N)CO)cc3)cc12	34281221	COLOVWUHIINYEF-OAHLLOKOSA-N	351.366	1.672	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@@]1(C)[C@@H](OC(C)=O)C[C@@H](OC(C)=O)C(=C)[C@H]21	238746112	CYCAFAAOXPUZMW-XENJLOSESA-N	364.394	1.295	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H]([C@@H](OC(=O)/C(C)=C\C)[C@H]12)[C@@](C)(O)CC[C@H]3O	238762122	RDPOODRUMBKGIJ-DJUFGKTKSA-N	364.438	1.894	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C[C@@H](O)/C(=C/CO)C(=O)O	254145390	MEXBYSAGIOJJTO-PIVXNRQHSA-N	368.470	1.483	30	1	FDEF	
C[C@@](CCc1ccc(C2=CCOCC2)cc1)(C(=O)NO)S(C)(=O)=O	169708236	RNMBAOMOAGEEAG-QGZVFWFLSA-N	353.440	1.732	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)C)C[C@]1(C)OC(=O)C[C@@H]1[C@H]2C(C)=O	2356487310	WMRHTMJUMYKGEN-XWFYTIAXSA-N	364.394	1.583	30	1	FDEF	
CC(=O)O[C@H]1CC=C(C)C[C@@H](OC(C)=O)[C@H]2[C@@H](C)C(=O)O[C@H]2[C@H]2O[C@@]12C	2356642694	QYBNEOWMJINDQW-XXLKDBFWSA-N	366.410	1.925	30	1	FDEF	
C=C1CC[C@@]2(O)[C@H]3Cc4ccc(C(N)=O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5	40392515	VTWNPJUAXNDVSF-JJJJLYANSA-N	366.461	1.906	30	1	FDEF	
CC(C)C[C@@H](NC(=O)c1cnc(-c2ccncc2)s1)C(=O)NCC#N	82061341	YUUPRDXWETZNQS-CYBMUJFWSA-N	357.439	1.989	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@]3(O)C[C@H](O)[C@@](C)(C[C@@H](OC(=O)C(C)C)[C@@H]12)O3	523042101	HREHFPZHVCNOMQ-IAWVZGINSA-N	368.426	1.310	30	1	FDEF	biogenic
CC1=C(NCCCNCCCCNCCCN)C(=O)c2ccccc2C1=O	27637431	GZFRYIAWJXNYJU-UHFFFAOYSA-N	372.513	1.628	30	1	FDEF	
CC(C)C[C@H](NC(=O)N1CCN(c2ccccc2O)CC1)C(=O)NCC#N	82065374	AOQONXXVUJYGAW-HNNXBMFYSA-N	373.457	1.278	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC[C@H]3O[C@]3(C)[C@@H](O)[C@@H](OC(=O)C(C)C)[C@@H]12	238737014	NRPGUDNCWXEGHR-QGRBFLHXSA-N	350.411	1.911	30	1	FDEF	
C=C1C[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O	238732395	ZNXWNDXTTDNJKD-NNTLVZHVSA-N	364.438	1.902	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(\C)[C@@H](O)[C@@H](OC(=O)/C(C)=C/C)[C@H]12	238773745	BXFQVBKJGJTIAT-LRRQVAMYSA-N	362.422	1.980	30	1	FDEF	
C=C(/C=C/[C@@H]1[C@](C)(O)[C@H](O)[C@H](O)[C@@H]2C(C)(C)CCC[C@]12C)[C@@H](O)CO	257565851	VJXXTZUXTRIHAZ-GEQSFAMWSA-N	354.487	1.387	30	1	FDEF	endogenous,in-man
C/C1=C\[C@]2(O)OC[C@@]3(C)O[C@@]23CC[C@](C)(O)/C=C\C[C@@](C)(O)[C@@H](O)CC1	169348030	AVXDNMHXRAPSJK-FFMXSGPYSA-N	368.470	1.562	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@H]1C[C@@H](O)[C@@]1(C)[C@@H](OC(=O)/C(C)=C\C)C[C@@H]3O[C@]3(C)[C@H]21	5566280	LJFIXEDWUIJMPO-VMPDBILPSA-N	362.422	1.911	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)[C@H](OC(=O)C(C)=CC)[C@@H](O)[C@H]12	2356409418	ILHXFEFUBORMRT-DZVNLGKHSA-N	362.422	1.980	30	1	FDEF	
O=S(=O)(O)c1ccc(O)c(/C=N/NC(=S)NC2CCCCC2)c1	28705992	UKPVQYQINYCLTC-OQLLNIDSSA-N	357.457	1.770	30	1	FDEF	
CO/N=C1\CC[C@]2(O)[C@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	102953505	VWOIFQZBOVNOIX-PXKWXSAWSA-N	370.449	1.959	30	1	FDEF	
CC1=C[C@]23OC[C@](CCC(=CCO)CO)([C@@H]2CCC1=O)[C@H](C)C[C@H]3O	2356574784	MXHJVDISAUVZFS-CKMGUBGDSA-N	350.455	1.759	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	238746047	QYKCTVZWKZFZNA-JXLDEYHWSA-N	362.422	1.672	30	1	FDEF	
N#Cc1ccc(OCCNCCCCN2C(=O)[C@H]3CCCN3C2=O)cc1	96933527	BFLJJDLLMFEPRF-QGZVFWFLSA-N	356.426	1.733	30	1	FDEF	
Cc1ccc(NC[C@]2(/N=C\c3ccccc3)O[C@H](CO)[C@H](O)[C@H]2O)cc1	254047483	ZNMOICNZBWEVDS-PKRPVNFWSA-N	356.422	1.335	30	3	FDEF	
COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CCC#N)CC[C@]314	169335609	AKLPGNGGYMFTLZ-XFWGSAIBSA-N	354.406	1.332	30	1	FDEF	
COc1cc(O)c2c(c1)[C@@H]1O[C@@H]1CC[C@H](O)[C@@H](O)C=CC[C@@H](C)OC2=O	2356480554	IDIVCUJKNPAADU-IZSLVIKWSA-N	364.394	1.848	30	1	FDEF	
CC(=O)Nc1ccc(=O)n([C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c1	27556467	CVDHMFMEYKTYPP-MSOLQXFVSA-N	353.378	1.800	30	1	FDEF	
C=C1C[C@@H]2OC(=O)C3=C[C@H](O)C[C@H]([C@]14C[C@@H](c1ccoc1)OC4=O)[C@]32CO	2356593848	ZAZROHOZFKJEQC-MHFGJITISA-N	372.373	1.425	30	1	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(CO)=C[C@@H](OC(=O)C(C)=CCO)[C@@H]12	2356705322	FQEUAQSLRTUYJQ-KURKYZTESA-N	362.422	1.984	30	1	FDEF	
C=C1C(=O)O[C@H](C2=C(C)[C@H](OC)CC2=O)[C@@H]1C[C@H](OC(C)=O)C(C)=O	2356767270	YFCFJBAFCGDBSV-UTXMOHQDSA-N	350.367	1.299	30	1	FDEF	
COC(=O)c1cc(O)cc2oc3c(c(=O)c12)C(=O)C(CO)=C(C[C@H](C)O)C3	2356798198	OYXPCPJZWBAUOI-QMMMGPOBSA-N	374.345	1.084	30	1	FDEF	
N#CC1(n2cc([C@@H](NC(=O)N3CCOCC3)C3CCCCC3)nn2)CC1	72316560	OINUQBKVQZAEBE-INIZCTEOSA-N	358.446	1.954	30	1	FDEF	
CC(=O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3=CC[C@]12C	84730641	ARPSCEMATCQPAF-UZDCLGTESA-N	360.450	1.700	30	1	FDEF	
CC(C)(C)OC(=O)N1[C@H](C(=O)O)Cc2ncsc2[C@H]1C(C=O)C=O	963137990	FSWBUQPWWXQJCI-WDEREUQCSA-N	354.384	1.445	30	1	FDEF	
CC/N=C(\NS(=O)(=O)c1ccc(O)cc1)N1CC2(C=N1)CCCC2	202579821	WRBDQDVGFONMDA-UHFFFAOYSA-N	350.444	1.908	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)[C@H](C)CO)C[C@]1(C)CCC[C@H](C=O)[C@H]21	2356418944	BNAYXWOBLADIAF-FLRJQUDMSA-N	350.411	1.650	30	1	FDEF	
C[C@]1(C(=O)O)CCC[C@](C)([C@@H]2CC[C@H]3C[C@@]2(C=O)C[C@@]3(O)CO)[C@@H]1C=O	2356453395	WUQGYBKYEFNLES-SZTHHFOZSA-N	366.454	1.811	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)[C@H](OC(C)=O)C(=C)[C@@H]1C[C@H](OC(C)=O)C(=C)[C@H]21	2356397351	BHTRXLOICZLHBF-TTYRWSMDSA-N	362.378	1.071	30	1	FDEF	
COC1=C(OC)C(=O)C([C@@H]2COc3cc(OC)c(OC)cc3C2)=CC1=O	102938406	ILLAZKQERSVUDX-NSHDSACASA-N	360.362	1.838	30	1	FDEF	
CC(C)=C[C@H]1O[C@@]23C(=O)[C@H]4O[C@H]4C(=O)C2=C[C@@H]2[C@H](CC[C@]2(C)O)[C@@]3(C)C1=O	238784366	VHUQMNTVPSYOHV-LCMKWGQSSA-N	372.417	1.302	30	1	FDEF	
O=C(/C=C/c1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1)NO	1772570801	JRPTYRWYKMRIIY-VMPITWQZSA-N	354.362	1.906	30	1	FDEF	
C=C1C[C@@H](C[C@@](C)(O)[C@@H]2COc3ccc4ccc(=O)oc4c3O2)OC1=O	13399272	QOASRYFWAJXZRX-PTAUBWNISA-N	358.346	1.946	30	1	FDEF	
C=C[C@]1(CO)C[C@H]2[C@@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@@H](O5)[C@@H]1O	169289993	DMJBQGHBXFMVMS-KFBNMKLOSA-N	357.450	1.500	30	1	FDEF	
COC(=O)Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=NCCO	1857606633	DGKYDSVPFKXLQZ-UHFFFAOYSA-N	374.422	1.292	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)[C@@]1(C)C(=O)C=C[C@H]1[C@@H](C)[C@H]2O	2356619144	UQFKZAAOUCMTRM-IHCRCQBISA-N	360.406	1.734	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	523041433	BXFQVBKJGJTIAT-MWOOYEKASA-N	362.422	1.980	30	1	FDEF	biogenic
CC[C@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccc(C#N)cc3nc2-1	13220345	XYOCHLKPUVCQTR-OAQYLSRUSA-N	373.368	1.951	30	1	FDEF	
[O-][N+](O)=C1CN2C[C@H](OCc3ccc(OC(F)(F)F)cc3)COC2=N1	1857549254	ZERQEZMERTUNIW-NSHDSACASA-N	361.276	1.470	30	1	FDEF	
O=C1[C@@H]2CCCN2C(=O)N1CC#CCNC[C@@H]1CCc2ccccc2O1	73275728	USSBJBBNQPGWBR-IRXDYDNUSA-N	353.422	1.400	30	1	FDEF	
C[C@@](CCc1ccc(-c2ccccc2)[nH]c1=O)(C(=O)NO)S(C)(=O)=O	84635180	CKEQZXHJWUBTAP-QGZVFWFLSA-N	364.423	1.283	30	1	FDEF	
COCC#Cc1ccc([C@@H]2[C@H](C#N)N(C(=O)c3cccnc3)[C@H]2CO)cc1	95897750	VRLCWQPKQGDIBL-SLFFLAALSA-N	361.401	1.572	30	1	FDEF	
CC(=O)N1c2ccccc2[C@]23CCN4C/C(=C/CO)[C@H](C[C@H]42)[C@@H](C=O)[C@H]13	238772382	XHSGZRBNDZRGLN-NYRGHQIZSA-N	352.434	1.501	30	1	FDEF	
C[C@@H](C(=O)O)N1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O	13745876	JJPMZCAQULXUTE-QEJZJMRPSA-N	364.467	1.498	30	1	FDEF	
C/C(CN1C(=O)c2ccccc2C1=O)=N\NS(=O)(=O)c1ccccc1	17212434	HDCJCMAKVUELMJ-LDADJPATSA-N	357.391	1.637	30	1	FDEF	
C=C1C(=O)O[C@@H]2C(=O)[C@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356422931	YPIMMVOHCVOXKT-JXPKKZRGSA-N	358.390	1.942	30	1	FDEF	
C[C@@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32[C@H](O)N1CO	2356386876	ZDPXTYJWRPEBSK-XJDACSTQSA-N	373.493	1.834	30	1	FDEF	
C=C(C(=O)O[C@@H]1C[C@]2(C)[C@H](C(C)=CC[C@H]2O)[C@H]2OC(=O)C(=C)[C@H]12)[C@@H](C)O	29134056	LSNAIVHCRYSOKW-RAFJNEOQSA-N	362.422	1.670	30	1	FDEF	
C[C@H]1CC(/C=N/c2ccccc2C(=O)O)=C2NC=C(C(=O)O)C(=O)N2C1	100771351	IQCXHOWSYPRCSO-BCOYQZACSA-N	355.350	1.739	30	1	FDEF	
C[C@@H]1C[C@H](O)C(=O)C(C)(C)C=C[C@@H]2O[C@]23C(=O)O[C@H]([C@H]2C=COC2)C[C@H]13	2356647505	PFEZKYMMQCABSH-XQXPBQGHSA-N	362.422	1.768	30	1	FDEF	
O=C1C(=O)[C@H](NC[C@H]2CCCN3CCCC[C@@H]23)C1=NCc1ccccn1	2356819164	DZOOFCWANHRXMM-HYVNUMGLSA-N	354.454	1.397	30	1	FDEF	
CN(C)/C=C/C(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N	96910085	CNWJWVMDLQKIJB-BQYQJAHWSA-N	367.456	1.374	30	1	FDEF	
C#CCNC(=O)C[C@H]1C[C@@]2(C(=O)OCC)CCCC3=C2N(CCC3)C1=O	201482938	MDNFVYDACYMJCN-YWZLYKJASA-N	358.438	1.756	30	3	FDEF	
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CCOCC1)OCO3	1355145	NBBPNOABAKNGMI-UHFFFAOYSA-N	357.391	1.786	30	3	FDEF	
C[C@]12CC(=O)[C@H]3[C@@H](C[C@H](O)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	2356664964	PEEWOAJJIICXSD-VGBSZZBMSA-N	360.450	1.846	30	1	FDEF	
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@]2(C)O)[C@@H]2C[C@H]2C1=O	253643295	AOIMJPBSLSNZMU-KHQJXUJBSA-N	355.394	1.960	30	1	FDEF	
C[C@H]1Cc2ccc(F)c(Br)c2[C@@]2(CN(C)C(CN)=CC2=O)N1	587760499	KLSGYONTUDZOOC-FVMDXXJSSA-N	368.250	1.675	30	1	FDEF	
CC(=O)O[C@H]1C[C@@H]2C[C@@H](OS(=O)(=O)c3ccc(C)cc3)C[C@H]1N2C	28524020	VWLYBAPMGHPDLB-ABFRBSLYSA-N	353.440	1.867	30	1	FDEF	
O=C(NO)[C@H](Cc1ccccc1)C(=O)N1CCN(c2ccccc2)CC1	35270475	BIKFNSILZMPECD-SFHVURJKSA-N	353.422	1.700	30	1	FDEF	
CC(C)[C@]12O[C@H]1[C@@H]1O[C@@]13[C@H]1CCC4=C(COC4=O)[C@@H]1C[C@@H]1O[C@@]13[C@]21CO1	71341301	GWQAVERIIYFZNG-ROEOZTKYSA-N	358.390	1.121	30	1	FDEF	
C=C1[C@H]2C[C@@H]3[C@@H]4N(CCO)C[C@]5(C)CCC[C@]46[C@H](C2)[C@]3([C@@H](O)C[C@@H]65)[C@@H]1O	255261455	QRHMNGZFPHCNKA-GAEVWENNSA-N	359.510	1.793	30	1	FDEF	
O=C(CN(Cc1ccc(C(=O)O)cc1)Cc1cccc(C(=O)O)c1)NO	1857761829	VMDXWLJOXCFPLO-UHFFFAOYSA-N	358.350	1.591	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(C)=CC)C[C@]1(C)O[C@]13[C@H](O)C[C@H](C)[C@H]23	2356579515	ASHIEWJAGAFNCG-HZRYYBFMSA-N	362.422	1.911	30	1	FDEF	
NC(=O)c1cn2c(n1)-c1cc(C#CC3(O)CCCC3)ccc1O[C@H](CO)C2	219439333	HMUPQFIVAGQCIZ-AWEZNQCLSA-N	367.405	1.059	30	1	FDEF	
C=C(C)C(=O)O[C@H]1C[C@]23O[C@H]2CC/C(=C/[C@@H]2OC(=O)C(=C)[C@H]21)CO[C@@H]3O	238741121	ZGXVZQZFVYSUDU-UIFPTUBNSA-N	362.378	1.169	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](O)/C=C/[C@@](C)(O)C[C@H](OC(=O)/C(C)=C\C)[C@@H]12	238748139	QUQPZVOBOIBITF-NDCVFULDSA-N	362.422	1.980	30	1	FDEF	
C[C@@H](O)COc1cc(C(=O)N2CCC[C@@H](N)C2)nn1-c1ccc(C#N)cc1	1772647470	MOFCGZACUULOHU-UKRRQHHQSA-N	369.425	1.067	30	1	FDEF	
CC(=O)[C@@]1(O)C=C(NC(=O)C=CC=CC=CC2CCCCC2)C(=O)C[C@@H]1O	2356419032	FCCLSTZNVTWQAD-FPOVZHCZSA-N	373.449	1.889	30	1	FDEF	
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@]1(C)CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)O	100782705	RKDWVYHBXWADKI-CKXSVFADSA-N	364.438	1.902	30	1	FDEF	endogenous,in-man
CC=C(C)C(=O)O[C@@H]1[C@@H]2O[C@@H]2[C@@H]2[C@H](C)C[C@@H]3OC(=O)[C@H](C)[C@@H]3[C@H](O)[C@]12C	2356617957	YGMSBTYPDAMYOR-IBCMVPFLSA-N	364.438	1.846	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C=C[C@@H]1C(=O)OC[C@@H]1O	2356645730	CKZDDLBOPCFVJG-YLRWIZDISA-N	350.455	1.819	30	1	FDEF	
C=C1[C@@H]2CC[C@H]3[C@H](O)[C@@]2(C[C@H](O)[C@]2(O)[C@H]1CC(=O)C2(C)C)C[C@]3(C)O	2356742408	RJCSAHDJAYOTDL-ZXLOTPSDSA-N	350.455	1.182	30	1	FDEF	
C=C1[C@@H]2CC[C@H]3[C@](C2)(C(=O)O[C@@H]2O[C@H](O)[C@@H]4C(C)(C)CC[C@H](O)[C@]243)[C@@H]1O	85531845	ZIZNOOONNJWTKQ-HRJMLWJGSA-N	364.438	1.335	30	1	FDEF	biogenic,in-vitro
O=C(/C=C/c1cn([C@H]2C[C@@H](CO)N(CCCc3ccccc3)C2)nn1)NO	653715443	GRQQRUSTYHTSNU-XDIYQJDNSA-N	371.441	1.037	30	1	FDEF	
C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@@H]2C[C@@]2(C)OC(=CC2=O)[C@@H](C)[C@H]1O	2356500651	YZPYOUNOEDUWTM-CRNJFFDYSA-N	362.378	1.215	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)C[C@@H](OC(=O)C=C(CO)CO)[C@@H]12	28572267	RMMGFKYHPDHKHL-OQGLHFOTSA-N	362.422	1.984	30	1	FDEF	
CCCCCC(=O)CCCCCCC(=O)CCN(O)C(=O)[C@H](N)CO	14612896	LELKHRGGSUZGLL-QGZVFWFLSA-N	358.479	1.973	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(\C)[C@@H](O)[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	238754303	BXFQVBKJGJTIAT-GHHBVNBQSA-N	362.422	1.980	30	1	FDEF	
CS(=O)(=O)N1[C@H](C#N)[C@@H](c2ccc(C#CC3CCCC3)cc2)[C@@H]1CO	95896056	JNKLWSMLSPYQEQ-CEXWTWQISA-N	358.463	1.840	30	1	FDEF	
COc1ccc(Cl)cc1C#CC1=C[C@@H](O)[C@@H](O)[C@@H]2OC(C)(C)O[C@H]12	587912652	MHAPJYYTOYSNNL-DZUCGIPZSA-N	350.798	1.882	30	1	FDEF	
N#Cc1c(N)cc(N)nc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl	587890103	PQUHGCQUKGHVGH-UHFFFAOYSA-N	374.231	2.135	30	1	FDEF	
O=C(O)CNC(=O)C1=C(O)c2ccc(Cl)cc2C2(CCOCC2)C1=O	103265035	FSHAFUDBARGFSJ-UHFFFAOYSA-N	365.769	1.441	30	1	FDEF	
CC(=O)O[C@H]1[C@H](Oc2ccc(=O)[nH]n2)c2cc(C#N)ccc2OC1(C)C	26669493	RSXBUTDNQWTYJU-SJORKVTESA-N	355.350	1.864	30	1	FDEF	
CC[C@]12C=CC(=O)N3CC[C@]4(c5ccccc5N[C@]45O[C@]5(C(=O)OC)C1)[C@@H]32	2356508689	NWCQJLLUJNUGFK-MQBSTWLZSA-N	366.417	1.959	30	1	FDEF	
COc1ccc(NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1	36310867	ZTUSJFLWBNPCAB-HNNXBMFYSA-N	358.442	1.907	30	1	FDEF	
O=C(c1ccco1)[C@@H]1C(=O)c2ccccc2O[C@@]12COC(CO)=CC2=O	587619025	WMBZFHUHYDJGST-QFBILLFUSA-N	354.314	1.568	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3[C@@H](O)C[C@@H](O)[C@@]3(C)[C@@H](OC(=O)/C(C)=C/C)[C@H]12	14820296	TVTQPSMVJQOVBL-JYJHRMTHSA-N	364.438	1.750	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@@]2(C)OC(=CC2=O)C(C)=C[C@@H]2OC(=O)[C@]3(CO3)[C@@H]21	2356307019	VVMMBNYUQADQMP-UPCNGNSLSA-N	360.362	1.377	30	1	FDEF	
COc1cc(NC(=O)[C@@H]2C/C(=C3/C=CC=CC3=O)NO2)cc(OC)c1OC	104006497	RRONWGDWDIQDQJ-UJGDBWEASA-N	372.377	1.894	30	3	FDEF	
CO/N=C1\C(=O)N(CCCCCCC(=O)NO)c2ccc([N+](=O)[O-])cc21	103294333	MXSNNEDOAFCGLN-SDXDJHTJSA-N	364.358	1.748	30	1	FDEF	
C=C1C[C@@]23C[C@@H]1[C@@H](O)C[C@@H]2[C@@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@@H]1[C@@H]3C(=O)O	85800238	RKDWVYHBXWADKI-RSXPBFEASA-N	364.438	1.902	30	1	FDEF	in-man
C=C[C@@]1(C)[C@@H](OC(=O)C=C(C)C)[C@H](O)[C@@]2(O)C(=C)C(=O)O[C@H]2[C@@H]1C(=C)C	238752850	XGUOXZLREBJKDX-HFFWCOJESA-N	362.422	1.836	30	1	FDEF	
Cn1cncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1=O	587891208	SPQAVYGYKKJZHT-UHFFFAOYSA-N	350.205	1.798	30	1	FDEF	
COc1ccc2c(c1)C(=O)N(O)C(=O)[C@H]2C(=O)NCc1ccc(F)cc1	169349217	WMBKQYWRPPGSCC-OAHLLOKOSA-N	358.325	1.606	30	1	FDEF	
Cn1nc(O[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2O)c2c(c1=O)CCC2	27518573	RFGLAYDHKZIKGS-IRXDYDNUSA-N	367.405	1.793	30	1	FDEF	
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2CC[C@@H]3OC(C)=O)C1=O	40639663	QRKBKBLHRKMPBX-JTQLQIEISA-N	362.338	1.391	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@@H](O)[C@@H]1[C@H]2O)C(=C)[C@@H](C(C)(C)CCCO)C[C@H]3O	238757387	OCYZZLMYUNIWJG-YHRZJSDYSA-N	350.455	1.205	30	1	FDEF	
N#Cc1nc(Cl)cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c12	587142314	UJWVCDRTFUDOBS-UHFFFAOYSA-N	351.750	1.936	30	1	FDEF	
C=CC(C)(C)[C@@]12C=C(OC)C(=O)N3[C@@H](C)C(=O)N[C@]31N(O)c1ccccc12	1772584639	YXPGFDAICHAMPT-OUWQEXSBSA-N	369.421	1.890	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@]1(O)CC[C@]13COC(=O)C1=CC[C@H]1O[C@]123	2356410589	PATXPTPKTGKDOG-PGTOZNMBSA-N	372.373	1.810	30	1	FDEF	
N#Cc1cccc(CN[C@@H]2CO[C@@H](CNC(=O)c3ccc(F)cc3)[C@@H]2O)c1	2356287840	QLQXRKCFFWVVQI-CEXWTWQISA-N	369.396	1.345	30	1	FDEF	
C[C@]12C[C@@H](c3ccoc3)OC(=O)[C@H]1CC[C@]1(C)[C@H]2[C@H]2OC(=O)[C@@]1(O)[C@H]1O[C@@H]12	100266627	TXOMRNMZLZXJQP-AFYHCUJTSA-N	374.389	1.744	30	1	FDEF	
C/C(NNS(=O)(=O)c1ccc(C)cc1)=C1\C(=O)Oc2ccccc2C1=O	104017217	AOWUCTFYTMFPQZ-FOWTUZBSSA-N	372.402	1.854	30	3	FDEF	
C[C@@H]1O[C@]1(C)C(=O)O[C@@H]1CC[C@]2(C)CC(=O)[C@]3(C[C@@H]2[C@@]1(C)O)C[C@@]3(C)O	2356566939	ZWUUTIVQKDYBSR-HTBNOVCJSA-N	366.454	1.747	30	1	FDEF	
C=C1C[C@@H]2OC(=O)C3=C[C@H](O)C[C@H]([C@]14C[C@H](c1ccoc1)OC4=O)[C@]32CO	2356593850	ZAZROHOZFKJEQC-SZQUWEMZSA-N	372.373	1.425	30	1	FDEF	
CCCCCCCC[C@H](CC(=O)OC)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@@H]1O	2356636669	QEALUJPEMKLTBE-WOVZSMEKSA-N	362.463	1.513	30	1	FDEF	
NC(N)=NC(=O)c1nc(Cl)c(NCc2ccccc2Cl)nc1N	40395379	IPZQUMAKLHUJIT-UHFFFAOYSA-N	354.201	1.391	30	1	FDEF	
CN1C[C@@H](O)C2=CC(=O)[C@]3(C=C21)CC(=O)c1ccc2c(c1O3)CCCC2	587511939	AWDVDUOURGKBFV-NQIIRXRSSA-N	351.402	1.969	30	1	FDEF	
COc1ccc(Cl)c2c1CCN[C@@]2(CCC#N)c1nc(N)nc(N)n1	963258593	PAUXMBIUFZNBCZ-MRXNPFEDSA-N	359.821	1.391	30	1	FDEF	
C=C1C(=O)O[C@H]2C/C(CO)=C\CC/C(COC(=O)[C@H](C)CO)=C\C[C@H]12	13585354	QIYOVPDVPYZLAL-FSLYITFTSA-N	350.411	1.675	30	1	FDEF	
N#C[C@@H]1CC=NN1C(=O)CNC1CCC(Nc2ccc([N+](=O)[O-])cn2)CC1	28380216	TWRFWMDVSNHWQK-RUXDESIVSA-N	371.401	1.413	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)C[C@@H](OC(=O)C(C)=CCO)[C@H]12	2356690580	CXNHLAGSIGSROR-KZNAEPCWSA-N	362.422	1.984	30	1	FDEF	
C=C1CC[C@H](O)[C@]2(C)C[C@H](OC(=O)C(C)=CC)C3=C(CO)C(=O)O[C@H]3[C@H]12	2356776116	DWQGFLLRGZHSCV-QIUJIZDLSA-N	362.422	1.816	30	1	FDEF	
COC(=O)[C@@H](N)CSC(=O)/C(=C/c1ccc2c(c1)OCO2)OC(C)=O	95562302	DDOFENHMIBJTIL-RZBIUYHXSA-N	367.379	1.079	30	1	FDEF	
CC(C)(Oc1ccc(C#N)cn1)C(=O)N[C@H]1[C@H]2CCC[C@H]1C[C@H](C(N)=O)C2	261110711	HYHSWNNFVLLHEA-QBYUYEEZSA-N	370.453	1.907	30	1	FDEF	
C=CCN(C)C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc2c(c1)OCO2	71405306	NDVAKIVNGUBZDG-RYQLBKOJSA-N	371.481	1.973	30	1	FDEF	biogenic
Cc1c(C(=O)N2CCC(C)(C#N)CC2)cnn1-c1nc(O)c2c(n1)CCC2	1857584068	SXUOBUQNWVUFBD-UHFFFAOYSA-N	366.425	1.931	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC[C@](C)(O)C[C@H](OC(=O)C(C)C)[C@H]12	2356460262	OPKKJQLJLHVCKR-FDQIELQPSA-N	352.427	1.894	30	1	FDEF	
N#Cc1ccc(CSc2nnc(NC(=O)[C@@H]3CCC(=O)NN3)s2)cc1	618012744	VGIPTNWBKMODCT-NSHDSACASA-N	374.451	1.424	30	1	FDEF	
C=CCNC(=O)N1CC[C@](C)(O)[C@@H](NC(=O)C2CC2)[C@@H]1c1ccccc1	2356400912	NKVZNTWXZWPMKI-ZWOKBUDYSA-N	357.454	1.975	30	1	FDEF	
COc1ccc(S(=O)(=O)N(OC(C)C)[C@@H](C(=O)NO)C(C)C)cc1	28647453	BBUAWDNXWDAMGY-CQSZACIVSA-N	360.432	1.556	30	1	FDEF	
COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2ccc(C#N)cc2)cc1	2356571723	ABLKNHNSIPMDCZ-INDMIFKZSA-N	352.390	1.575	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)C(C)=CC)[C@]3(C)[C@H](O)[C@H]12	2356613732	WUMRXBPDXGXSJC-ZGGGPTEASA-N	364.438	1.750	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)[C@H](OC(=O)C(C)=CC)[C@H](C)[C@H]1C(=O)C=C(C)[C@H]21	2356675561	AECULMKGNBGPKV-LQQLXYPPSA-N	360.406	1.734	30	1	FDEF	
COC(=O)C1=C(Nc2cncnc2)O/C(=C\c2c[nH]c3ncccc23)C1=O	1772631981	KMOQCJUVHSIAGZ-ACAGNQJTSA-N	363.333	1.790	30	1	FDEF	
C[C@](O)(C#Cc1cc(-n2ccc3c[nH]c(=N)nc32)ccn1)c1nccs1	1857548240	XFVNPIAIHAAZDQ-SFHVURJKSA-N	362.418	1.944	30	1	FDEF	
C=N[C@@H](C(=O)N[C@@H]1C(=O)[C@@H]2[C@@H]1SC(C)(C)[C@@H]2C(=O)O)c1ccccc1	8664616	FKZMKCZIADWGQT-OKWIKPQFSA-N	360.435	1.707	30	1	FDEF	in-vitro
C/C1=C\[C@@]23O[C@@]2(C[C@H](C)[C@@H]3C)C(=O)[C@H](C)[C@H](O)[C@@H]2[C@H]([C@H](O)[C@@H]1O)C2(C)C	103558743	LDHVXLJFWFBOMR-ILSOGTRTSA-N	364.482	1.690	30	1	FDEF	biogenic,in-vitro
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(CO)C[C@@H](OC(=O)C(C)=CC)[C@H]12	2356551447	GBJGUFYHBCULGL-BRSBDYLESA-N	362.422	1.982	30	1	FDEF	
C[C@@H]1CC(=O)C2=C3C(=O)O[C@@](C)(CC[C@@]31C)[C@H](O)CC[C@]1(C)O[C@H]1C2=O	2356851250	QFMWMKVLBLQRMM-KACXKAPWSA-N	362.422	1.875	30	1	FDEF	
C=C(C)[C@H](O)CC/C(C)=C/CN(CCC[C@H](C(=O)O)[N+](C)(C)C)C(=N)N	211540647	AKACXVQTFMNJJA-HPKIFAADSA-O	369.530	1.785	30	1	FDEF	
CNC(=O)CN1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O	82157309	KJBXKVPQCBEITJ-AWEZNQCLSA-N	369.343	1.939	30	1	FDEF	
CC(C)C[C@H](NC(=O)CNC(=O)c1ccccc1Cl)C(=O)NCC#N	82065532	VGAWVXWXSGOKBK-AWEZNQCLSA-N	364.833	1.240	30	1	FDEF	
CCCc1c(O)ccc2c1O[C@@]1(C=C3C(=CC1=O)[C@@H](O)CN3C)CC2=O	587479972	VSTBNDDGMPJMFQ-PXNSSMCTSA-N	355.390	1.748	30	1	FDEF	
C[C@H]1CCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C(=O)N1CC(=O)O	13745882	YABBNBJGWCCRTE-QEJZJMRPSA-N	364.467	1.498	30	1	FDEF	
O=C1C(O)=CC2(Oc3cccc4cccc(c34)O2)[C@@]23O[C@@]12[C@@H](O)CC[C@H]3O	3916978	MSTYDXFTEDQSAZ-IDENBPMYSA-N	368.341	1.355	30	1	FDEF	
C=C1[C@@H]2C[C@]3([C@H](C[C@@H]2O)[C@@]24[C@@H](O)CC[C@@]5(C)CN(CC)[C@@H]2[C@@H]3C[C@@H]54)[C@@H]1O	100132309	AZAZKLKDEOMJBJ-RWEKAQQLSA-N	359.510	1.792	30	1	FDEF	in-vitro
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@@H]2[C@]12CCC[C@@](C)(C(=O)OC1)[C@H]2[C@@H]3C(=O)O	104383317	TVHWJBUVLOSPPI-WWJHKQQMSA-N	362.422	1.499	30	1	FDEF	in-man
N#Cc1cccc(S(=O)(=O)N[C@@H]2[C@H](c3ccccc3)C[C@H](O)[C@H]2O)c1	2356568488	MJHIBQWZVZXTHN-WNRNVDISSA-N	358.419	1.114	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@H](OC(=O)C(C)=CCO)[C@H]12	2356586458	APOGLVUGPAVNAP-XDNAFOTISA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](O)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356624520	YAXKSMGYDCTPBJ-PNKHAZJDSA-N	362.422	1.980	30	1	FDEF	
C=C1[C@@H]2[C@@H](C[C@H]1O)C(=C)C[C@H](OC(=O)C=C(C)CO)[C@@H]1[C@H](C)C(=O)O[C@@H]12	2356750958	DTHPKFOZPQHUHF-JLGDXNGRSA-N	362.422	1.528	30	1	FDEF	
CC=CC=CC(=O)[C@@H](O)[C@@H](O)CCCc1cc(OC)cc(O)c1C(=O)O	2356861316	UHQLPRRNUSKTMR-MAUKXSAKSA-N	364.394	1.845	30	1	FDEF	
C/C=C/c1ccccc1[C@H]1[C@@H](CO)N(C(=O)CN2CCOCC2)[C@H]1C#N	95871996	IHVCVTUFPWZREJ-YXIRKONRSA-N	355.438	1.231	30	1	FDEF	
COc1ccc(N(CC(=O)NO)S(=O)(=O)c2ccc(OC)cc2)cc1	95558114	NTRZCRRBXHNIOG-UHFFFAOYSA-N	366.395	1.405	30	1	FDEF	
C=CCN1CC[C@@]23c4c5ccc(O)c4O[C@H]2/C(=N\OC)CC[C@@]3(O)[C@H]1C5	1772632229	HFDZDYNBYLFBHD-BOEHTCQVSA-N	356.422	1.735	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](O)C[C@@]1(C)[C@@H]2C(C)=C[C@@H](O)[C@H]1OC(=O)C(C)=CC	2356425201	IYEXRBSLHNANIW-LUWLXCNUSA-N	362.422	1.670	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)C(=CC)CO)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]1C(=C)CO	2356387008	DNYXRLCGHGHJGU-DRCYAFTPSA-N	362.422	1.695	30	1	FDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1\C(=O)CO[C@@H]1O	59586132	ASLUCFFROXVMFL-WWSDKMCMSA-N	350.455	1.963	30	1	FDEF	biogenic,in-vitro
Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCCC#N)c2c1=O	115625082	IWAMJHQPSJBIST-UHFFFAOYSA-N	364.409	1.943	30	1	FDEF	
CC(=O)OCC1=C2CC[C@]3(C)O[C@@H]3C[C@@H](OC(C)=O)C(C)=C[C@@H]2OC1=O	2356642926	ZKDPUKMFEKUQOZ-NTDBWNAOSA-N	364.394	1.991	30	1	FDEF	
COc1ccc([C@@H]2C3(C=CC(=O)C=C3)C[C@@]3(O)N(C)C(N)=N[C@@]23OC)cc1	38261096	LOCCWLUEAKXVJT-LSTHTHJFSA-N	369.421	1.155	30	1	FDEF	biogenic
O=C(C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO	13864278	QDCHOZJXLIIHRT-BJZITVGISA-N	370.405	1.221	30	1	FDEF	
C=CCn1c(=O)[c-](/C=N/c2cccc([N+](=O)[O-])c2)c(=O)n(CCCC)c1=O	169693145	VDGDVKOJURAMRG-XDHOZWIPSA-N	371.373	1.734	30	1	FDEF	
N#Cc1ccc(-c2cccc(S(=O)(=O)N3CCC[C@@H]3C(=O)O)n2)cc1	201764601	MPFZYRPEJBNKBI-OAHLLOKOSA-N	357.391	1.858	30	1	FDEF	
CC(=O)O[C@H]1[C@H]2[C@H](C[C@@H](C)[C@@H]3C=CC(=O)[C@@]13C)OC(=O)[C@@H]2C[C@H](C)O	207495328	PRUWJMBEBMDNFV-CSQNMZRWSA-N	350.411	1.648	30	1	FDEF	
C=C1CO[C@]2(O)[C@H](O)[C@H](C)[C@@H]3CC(C)(C)[C@H](OC(=O)C(C)C)[C@@]34O[C@@]142	2356322882	CPYVTUKOCGCYQF-YSEFRDBXSA-N	352.427	1.394	30	1	FDEF	
C=C1CC[C@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1CC=C1C(=O)CO[C@H]1O	2356384091	ASLUCFFROXVMFL-BWAKRKKZSA-N	350.455	1.963	30	1	FDEF	
Oc1ccc2c3c1[C@@H](O)[C@H]1O[C@H]1[C@]31Oc3cccc4c3[C@](C=C[C@@H]4O)(O2)O1	34345594	YYUIJBSRPPKHNR-YIHIMSTHSA-N	366.325	1.617	30	1	FDEF	
CC(=O)N1CCC(C[C@@H](NC(=O)c2ccccc2)C(=O)NCC#N)CC1	82064689	HIFXVIVEUUKZPT-QGZVFWFLSA-N	356.426	1.073	30	1	FDEF	
CC(=O)O[C@H]1C[C@@H]2C[C@@H](OS(=O)(=O)c3cccc(C)c3)C[C@@H]1N2C	169350734	OGXAKIFZEFQCDI-FSDCSDTHSA-N	353.440	1.867	30	1	FDEF	
CC1=C(N2CC2)C(=O)c2nc3n(c2C1=O)CC[C@H]3NC(=O)c1cccnc1	28107698	WLUPSCOYKPDNAQ-GFCCVEGCSA-N	363.377	1.122	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C3=CC(=O)[C@@](C)(O3)[C@H](O)[C@H](OC(=O)C(C)C)[C@H]12	2356603042	VNWWYHVDLJUYFM-IPPHREHXSA-N	362.378	1.215	30	1	FDEF	
C=C1C[C@@H]2O[C@@H]2[C@](C)(O)CC[C@@H]2C3=C[C@H]([C@H](O)C(C)(C)O)O[C@@H]3OC[C@H]12	2356622314	CWQXZHGXSAZDMP-XTIXIZHPSA-N	366.454	1.291	30	1	FDEF	
COC1=C(C)[C@@H]2CC(=O)O[C@@H]3C[C@@H]4[C@@H]5C[C@@H]5[C@H](O)C(=O)[C@]4(C)[C@H](C1=O)[C@]32C	2356627210	AGRYLGXRGJGMJJ-OKBNHODQSA-N	374.433	1.650	30	1	FDEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(=O)(=O)c1ccccc1	2356664819	JPPKBHSVXPZWRP-KSZLIROESA-N	361.511	1.240	30	1	FDEF	
CCCCCCCCCCOC(=O)COC1=C(O)C(=O)O[C@H]1[C@@H](O)CO	43241992	MDIICUASCHLVRV-BBRMVZONSA-N	374.430	1.735	30	1	FDEF	
CC(C)(O)C#C[C@@H]1CC[C@@H]2OC[C@](C)(O)c3sc(C(N)=O)nc3[C@@H]2C1	261180055	VWHKUIMJNWTIGS-DBYGNECLSA-N	364.467	1.506	30	1	FDEF	
N#Cc1nc2nc(C(F)(Br)Br)[nH]c2nc1C#N	587087374	PGTMNVHBJQAFKJ-UHFFFAOYSA-N	359.944	1.966	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](OC(=O)CC(C)C)[C@]3(C)[C@@H](O)[C@@H]12	2356552869	GOCMJIRJRMUKLB-RSWWUMKKSA-N	366.454	1.830	30	1	FDEF	
O=C(NO)[C@@H]1CSCN1S(=O)(=O)c1ccc(-c2ccccc2)cc1	73296050	UNRBDNFPHSIAEP-HNNXBMFYSA-N	364.448	1.923	30	1	FDEF	
COc1ccc(Cl)cc1C#Cc1c(C(F)(F)F)nc(N)n(N)c1=O	587915718	ZLDFYZKZBOVTFD-UHFFFAOYSA-N	358.707	1.620	30	1	FDEF	
Cc1ccccc1NC(=O)[C@@H]1C(=O)N(c2ccccc2C)C(=O)/C1=N\N	102915072	VWTRPSVZHBVGJR-QJIFYWSCSA-N	350.378	1.746	30	1	FDEF	
O=C1C(Cl)=C(NCCCn2cnc([N+](=O)[O-])n2)C(=O)c2ccccc21	102906109	UHCVBTBHBKPYOY-UHFFFAOYSA-N	361.745	1.696	30	1	FDEF	
CCc1ncnc(N2CCC(NC(C)=O)CC2)c1C#Cc1ccc(N)nc1	149294408	CXLQFQKXTAEYMF-UHFFFAOYSA-N	364.453	1.521	30	1	FDEF	
CO[C@H](C)[C@H](NC(=O)c1cccc(-c2cccnc2)c1)C(=O)NCC#N	621428643	UORAQUCNCVEOCW-DYVFJYSZSA-N	352.394	1.522	30	1	FDEF	
C=C1CC[C@H]2[C@@](C)(CO)[C@@H](O)CC[C@@]2(C)[C@H]1C[C@@H](O)/C(=C/CO)C(=O)O	17194351	MEXBYSAGIOJJTO-OZEZSKBQSA-N	368.470	1.483	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(\CO)C3=CC(=O)[C@@](C)(C[C@H](OC(=O)/C(C)=C/C)[C@@H]12)O3	169349025	BMVJFNLJSZHNNS-UZMDAFKXSA-N	374.389	1.527	30	1	FDEF	
CC(=O)/C(=N/O)C(=O)c1ccc(S(C)(=O)=O)c(C2=NOCC2)c1Cl	103205326	ZSHLTUKTPFXWFJ-SSZFMOIBSA-N	372.786	1.470	30	1	FDEF	
Cc1oc(=O)oc1CN1CCN(Cc2cnc(Cl)s2)/C1=N\[N+](=O)[O-]	28822947	PMYUAWAWWFVXNX-RVDMUPIBSA-N	373.778	1.517	30	1	FDEF	
CC(=O)[C@H]1CC[C@]23O[C@]24CC[C@@H]2C[C@H](O)CC[C@]2(C)[C@@H]4[C@@H](O)[C@H](O)[C@]13C	255210981	FWXVLSDGEDMLQU-KEWJNDFTSA-N	364.482	1.812	30	1	FDEF	
CCCc1c(O)ccc2c1OC1(CCN(CC(=O)NCC#N)CC1)CC2=O	587478536	SLVFFSOGIOICGE-UHFFFAOYSA-N	371.437	1.784	30	1	FDEF	
C=C1C[C@]23C[C@H]4[C@H]5[C@]67C[C@@H](O)C[C@@]5(C)CN4[C@@H]6[C@H]2[C@@H](OC(C)=O)[C@H]1[C@@H](O)[C@@H]73	169652982	LKVZLLTXKOFKBB-QOLSQQJHSA-N	371.477	1.335	30	1	FDEF	
N#CCC(=O)N1CCC(n2nc(Br)c3c(N)ncnc32)CC1	1857539699	PUBLLVORUUMGJY-UHFFFAOYSA-N	364.207	1.248	30	1	FDEF	
COC(=O)/C=C1\C(=O)C=C2[C@H]3C[C@H]4C[C@@H](CC[C@]4(C)N21)[C@@]3(C)NC(C)=O	1857774097	IVOIFIGQQDUQCP-CXPIIVFBSA-N	358.438	1.915	30	1	FDEF	
CCCCCCCCCC=CC=CC(=O)[C@]1(O)C(=O)N[C@H](CO)[C@H]1O	2356427943	ROSLZQBQMUZUCK-SZVBFZGTSA-N	353.459	1.391	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(=O)C(=CC)CO)C[C@]1(C)[C@@H](O)CC=C(C)[C@H]21	2356451321	BMZQSJPEGUQSCC-KOVNWGBHSA-N	362.422	1.672	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CC=C[C@@](C(=O)O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	100778402	OCSSJFLGODGXOU-FTACNGKHSA-N	360.362	1.121	30	1	FDEF	endogenous,in-man
C=C1[C@H](O)[C@@]23[C@@H](O)C[C@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@H]2CC(=O)[C@H]1[C@H]3O	2356488963	FGYQZPQGLLDXOH-KVJZRMGOSA-N	350.455	1.038	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@@H](O)CC(=C)[C@@H]1C[C@H](OC(=O)C=C(C)CO)C(=C)[C@H]12	2356604149	VKUGPCLLDRDZLP-DNRBAQKOSA-N	360.406	1.448	30	1	FDEF	
C=C[C@]1(C)[C@H](OC(=O)C=C(C)C)[C@H](O)[C@]2(O)C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C	2356654460	XGUOXZLREBJKDX-GHSJJHLASA-N	362.422	1.836	30	1	FDEF	
COc1cc(COC(=O)N[C@@H](CC(C)C)C(=O)NCC#N)cc(OC)c1	82065078	KQXXJCDRXWIJOA-INIZCTEOSA-N	363.414	1.984	30	1	FDEF	
O=C(N[C@@H](Cc1cnc[nH]1)C(=O)NO)c1ccc(C#Cc2ccccc2)cc1	96909797	VIRLRFHANVSLSV-IBGZPJMESA-N	374.400	1.656	30	1	FDEF	
CC(C)=C[C@H]1O[C@@]23C(=O)C=CC(=O)[C@]24O[C@@H]4[C@@H]2[C@H](CC[C@]2(C)O)[C@@]3(C)C1=O	238787899	FSOHFGAQOZQURA-UNTWJYEESA-N	372.417	1.302	30	1	FDEF	
CO[C@H]1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1	653851623	FYSHMMQVBJOBQL-SHRNQRGKSA-N	360.391	1.878	30	1	FDEF	
C[C@@H]1Cc2cc(Br)c(F)cc2[C@]2(COC(CO)=CC2=O)N1	587833917	IPNHDCAKADAEGQ-GLEZIHRCSA-N	356.191	1.793	30	1	FDEF	
CO/N=C1\CC[C@@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	6010187	VWOIFQZBOVNOIX-IISQMHHNSA-N	370.449	1.959	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@H](CO)C[C@@H](OC(=O)/C(=C/C)CO)[C@@H]12	13325679	MGYURKWOULUIOM-DNBGIGDKSA-N	362.422	1.529	30	1	FDEF	biogenic
CC1=C[C@H]2O[C@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](O)[C@@](C)([C@@]34CO4)[C@@]2(CO)CC1	100950944	ALCDANJSCTYEQL-GKKGLQGYSA-N	366.454	1.534	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@@]12CCC[C@@](C(=O)O)(C(=O)O1)[C@H]2[C@H]3C(=O)O	100778397	HILUWRPVFKJTAD-MONBTQTDSA-N	362.378	1.345	30	1	FDEF	endogenous,in-man
CCOC(=O)c1cnc2n(c1=N)NC(=N)/C2=N\Nc1cccc(Cl)c1	61695577	YBGMHDZHSDCUKH-JAUDCBERSA-N	359.777	1.543	30	3	FDEF	
Cn1c(=O)c2nc(-c3ccc(Cl)cc3)nnc2n(CCCC#N)c1=O	45303227	UIXREVJNEUBZDJ-UHFFFAOYSA-N	356.773	1.509	30	1	FDEF	
N#Cc1ccccc1OCCNCCCCN1C(=O)[C@H]2CCCN2C1=O	96933089	AXKKCSBELFZDDY-MRXNPFEDSA-N	356.426	1.733	30	1	FDEF	
Cc1nn(-c2ccccc2)c(Cl)c1/C=C/C(=O)C1C(=O)NC(=O)NC1=O	102887232	VGEXVPKETQJORW-BQYQJAHWSA-N	372.768	1.399	30	1	FDEF	
C=C1C[C@@H](C(=O)NC2CC2)N(C(=O)[C@H](CC2CCCC2)CN(O)C=O)C1	66098178	YDHCDKWXGWFEAE-WBVHZDCISA-N	363.458	1.466	30	1	FDEF	
CC1=C[C@@]23OC[C@@](CCC(=CCO)CO)([C@H](C)C[C@@H]2O)[C@H]3CCC1=O	2356574785	MXHJVDISAUVZFS-NSYSGPAISA-N	350.455	1.759	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C)(C(=O)O[C@@H]1O)[C@@H]2[C@H]3C(=O)O	2356611682	GFEIVLLXVCBXOQ-BGAVTNDMSA-N	362.422	1.846	30	1	FDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)C[C@@H](OC(=O)C(C)=CC)[C@@H]12	2356673487	JVQAWRVRFFTROR-AKDOLETFSA-N	362.422	1.814	30	1	FDEF	
O=C(O)CC[C@@H](c1nc2ccccc2o1)n1cc(/C=C/C(=O)NO)nn1	84723552	KGRQWFFALKLRDK-PZBABLGHSA-N	357.326	1.392	30	1	FDEF	
N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Nc1ccccc1F	84614929	BVIURFCIQWTGIW-HNNXBMFYSA-N	372.400	1.848	30	1	FDEF	
CC(C)C[C@H](NC(=O)N1CCN(Cc2ccccc2)CC1)C(=O)NCC#N	82061335	BBIPKTCFCHDGMF-SFHVURJKSA-N	371.485	1.568	30	1	FDEF	
C=C(CO)[C@@H]1CC[C@@H](C)[C@H]2CC(=O)C(COC(C)=O)=C2[C@@H]1OC(C)=O	238749951	DUURXMLVWHXTHG-NYGAIPDWSA-N	350.411	1.961	30	1	FDEF	
CC(C)=C1C[C@H]2[C@](C)(O)[C@@H](OC(=O)[C@@](C)(O)[C@H](C)O)CC[C@]2(C)CC1=O	238784777	XZJZTSNVPYIDKK-LHLWPPBNSA-N	368.470	1.897	30	1	FDEF	
N#Cc1ccc2nc(CNC(=O)CNC(=O)OCc3ccccc3)[nH]c2c1	587227773	WPWOGAWANVOTMW-UHFFFAOYSA-N	363.377	1.977	30	1	FDEF	
C=C1CC[C@@H]2[C@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@H]1C/C=C1/C(=O)OC[C@H]1O	4211957	BOJKULTULYSRAS-FJMAZLMLSA-N	350.455	1.963	30	1	FDEF	
C[C@@](CCc1cc(-c2cccc(F)c2)on1)(C(=O)NO)S(C)(=O)=O	95554742	HCAKSFLTMKRPJR-OAHLLOKOSA-N	356.375	1.722	30	1	FDEF	
C[n+]1c(-c2ccc(/C=N/N[C@@H]3N=NC(=S)N3N)cc2)cn2ccccc21	299818167	WUKYOFGGEKSJQU-MWJIIQFGSA-N	365.446	1.564	30	1	FDEF	
COC(=O)CC1=C(C(=O)OC)[C@@H](c2ccccc2[N+](=O)[O-])[C-](C#N)C(=N)O1	169694253	HUQUMLONTWNECO-AWEZNQCLSA-N	372.313	1.774	30	1	FDEF	
C=C1[C@H]2[C@@H]3OC(=O)C(COC(C)=O)=C3CC[C@H]2[C@@H](O)C[C@H]1OC(C)=O	2356330180	PGITZFFJBXEEET-WSOGKROESA-N	350.367	1.050	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)C=CC)[C@H]12)O3	2356542198	NPSUXZBHOYXHTA-BCXHYRKLSA-N	360.362	1.136	30	1	FDEF	
Cc1ccc(N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)cc12	73198533	YYTBORQIAIVQNJ-KEBDBYFISA-N	368.422	1.751	30	1	FDEF	
O=C1CN(/N=C2\C(=O)N(Cc3ccccc3F)c3ccccc32)C(=O)N1	1911583641	ZCMBPYWYPXDDJM-PGMHBOJBSA-N	352.325	1.628	30	1	FDEF	
N#Cc1ccc(-n2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cc1	45253709	IORDYLBUAMWXOY-AWEZNQCLSA-N	367.325	1.221	30	1	FDEF	
COc1ccc(C[C@@H]2/C(=N/CCO)CCN2C(=O)[C@@H](C)CS)cc1	43011393	ROPWLEVZIMKXLG-XRJAXFFCSA-N	350.484	1.838	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)C(=O)/C=C\[C@](C)(O)C[C@@H](OC(=O)C(C)C)[C@@H]12	238747030	ZFTOTPYSZYPRPQ-HFJVGMCBSA-N	350.411	1.958	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@H](O)C/C=C(\C)[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@@H]12	238756823	COPDJLTXRIVGKI-GNSUSHBGSA-N	362.422	1.980	30	1	FDEF	
COC(=O)C1=C(C)N(CCCC(=O)O)C(=O)N[C@@H]1c1ccc(C#N)cc1	13125869	KYLPTXKKDNOXGZ-MRXNPFEDSA-N	357.366	1.936	30	3	FDEF	
C=C1CC[C@H]2C(CO)(CO)[C@H](O)CC[C@]2(C)[C@H]1CCC1=CCOC1=O	14812746	RQPNDCVTRUVOKO-DODZYUBVSA-N	350.455	1.964	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2C=C(C)[C@H](OC(C)=O)C[C@@H]3O[C@]3(C)C[C@@H](OC(C)=O)[C@@H]12	2356444368	SUWJOVRSVSYSQN-WRPWXNSMSA-N	364.394	1.845	30	1	FDEF	
C[C@@](N)(CS(=O)(=O)c1ccc(Sc2ccccc2)cc1)C(=O)NO	26645528	HXBXLCOXHVGSLM-MRXNPFEDSA-N	366.464	1.834	30	1	FDEF	
COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C=C/C[C@@H](C)OC2=O	100035932	NEQZWEXWOFPKOT-RCPUWQGCSA-N	362.378	1.600	30	1	FDEF	in-vivo
CC(C)=C[C@@H]1O[C@]23C(=O)[C@@H]4O[C@@H]4C(=O)C2=C[C@@H]2[C@H](CC[C@]2(C)O)[C@]3(C)C1=O	2356424776	VHUQMNTVPSYOHV-HWZMCFSGSA-N	372.417	1.302	30	1	FDEF	
COC1=C(OC)[C@@H]2[C@H]3Cc4ccc(O)c(OC)c4[C@@]2(CCN3C)CC1=O	2356522672	OYKQTLWOKPWOOG-ADYAMRHXSA-N	359.422	1.992	30	1	FDEF	
C=C(C)C(=O)O[C@H]1/C=C2\CC[C@H]3O[C@]3(C[C@@H]3OC(=O)C(=C)[C@@H]13)[C@@H](O)OC2	238787591	JESBWCSVEJQENS-ODUHABKMSA-N	362.378	1.169	30	1	FDEF	
CC(=CC[C@]1(O)C(=O)C=C(C)[C@@H](O)[C@@H]1O)CCC=C(C)CCC(=O)O	2356786813	BCAMABPCKSAOGL-QYZOEREBSA-N	352.427	1.896	30	1	FDEF	
N#Cc1nc2nc(-c3nc(Cl)cnc3Br)[nH]c2nc1C#N	587005745	QFISKFBXPZHBOQ-UHFFFAOYSA-N	361.550	1.969	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C([C@H](C)CCCO)=C(CO)C[C@H]2OC(=O)C(=C)[C@@H]12	105240127	IIFHSDMQQLTWKZ-MDNXKNQGSA-N	350.411	1.673	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@H](OC(=O)[C@H](C)CO)[C@H]12	2356585634	WWDKLIYLABOJLE-CMZRPVNOSA-N	350.411	1.672	30	1	FDEF	
COCCNC(=O)c1cnc(N2CCOCC2)nc1-c1ccc(C#N)cc1	82158904	SREWFFGEAUVMRA-UHFFFAOYSA-N	367.409	1.228	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(\CO)C[C@H](OC(=O)C(C)C)[C@@H]12	101193529	IAKJNLGPQQXWAV-CDMTYSGNSA-N	350.411	1.673	30	1	FDEF	
C=C(/C=C/[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2[C@H](O)[C@H](O)[C@]1(C)O)[C@@H](O)CO	100778730	VJXXTZUXTRIHAZ-MEGQWGPDSA-N	354.487	1.387	30	1	FDEF	endogenous,in-man
O=C(NO)c1ccc2c(c1)C[C@H](NS(=O)(=O)c1cccc(F)c1)CC2	113849546	ZACXBNMJKYCGEK-OAHLLOKOSA-N	364.398	1.781	30	1	FDEF	
Oc1ccc2c3c1[C@H](O)[C@@H]1O[C@@H]1[C@@H]3c1ccc(O)c3c1[C@@H]2[C@@H]1O[C@H]1[C@@H]3O	2356496563	XSDHEAABYNNUIQ-JDTYUQDVSA-N	352.342	1.304	30	1	FDEF	
CS(=O)(=O)N1CCN([C@@H](c2ccc(C#N)cc2)c2cccnc2)CC1	72103693	SBIMVQIAZOICDO-SFHVURJKSA-N	356.451	1.620	30	1	FDEF	
CCC(=O)N1CC(CC#N)(n2cc(C(N)=O)c(Nc3ccccc3)n2)C1	222098173	VXUYRQOKQMVHNZ-UHFFFAOYSA-N	352.398	1.587	30	1	FDEF	
C[C@@H]1CC[C@]2(C)C(CO)=CCC[C@H]2[C@]1(C)C[C@@H](O)[C@]1([C@@H](O)CO)CO1	85562820	DUKXUMCPEQZDSD-VEHDAFPHSA-N	354.487	1.631	30	1	FDEF	
CC(C)C[C@H](NC(=O)N1CCC(N2CCCCC2)CC1)C(=O)NCC#N	82061392	AJIVLVRFOBOIKL-KRWDZBQOSA-N	363.506	1.701	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)CO[C@H]1O	238753820	ASLUCFFROXVMFL-HIMCZHOFSA-N	350.455	1.963	30	1	FDEF	
C#CCO[P@](=O)(Oc1ccc(S(N)(=O)=O)cc1)c1ccccc1	1857548652	QPPDZAQVRNMGGM-QFIPXVFZSA-N	351.320	1.881	30	1	FDEF	
C/C(NNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])=C1/C=CC=CC1=O	103919095	JFRAEBUWXJUMFJ-PKNBQFBNSA-N	350.356	1.128	30	3	FDEF	
C=C1C(=O)O[C@@H]2CC(C)=CCCC(CO)=C[C@H](OC(=O)C(C)=CCO)[C@H]12	2356705321	FQEUAQSLRTUYJQ-FGTMMUONSA-N	362.422	1.984	30	1	FDEF	
CC1=C[C@H]2O[C@@H]3[C@H](O[C@H]4CCCCO4)[C@@H](O)[C@@](C)([C@]34CO4)[C@@]2(CO)CC1	169332339	ALCDANJSCTYEQL-OSHATUJSSA-N	366.454	1.534	30	1	FDEF	
N#CCC(=O)N1CCC[C@@H](n2nc(Br)c3c(N)ncnc32)C1	1857559727	DFXLCUYIRRGLPY-MRVPVSSYSA-N	364.207	1.248	30	1	FDEF	
CC1=C(N2C[C@@H]2C)C(=O)c2c(COC(=N)O)c3n(c2C1=O)C[C@@H]1[C@@H]3[N@]1C	1857578880	RRWDDSRORXYTAY-DGFUJGIJSA-N	356.382	1.223	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@@H]3C[C@@H]3C(=C)C[C@H](OC(=O)C3=C[C@H](O)OC3)[C@H]12	2356287557	LLSFCQJEAXYIHK-PYTCMNEWSA-N	358.390	1.813	30	1	FDEF	
NNC=NCC[C@@H]1OC(=O)c2oc3cc(C(=O)O)nc4ccc(O)c(c21)c43	2356313382	XIBLPCZBTWWHDP-JTQLQIEISA-N	370.321	1.478	30	1	FDEF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](O)[C@]3(C)[C@@H](OC(=O)C(C)=CC)[C@H]12	2356619790	TVTQPSMVJQOVBL-ZVCUECHXSA-N	364.438	1.750	30	1	FDEF	
O=C(CN1C(=O)[C@H](Cc2ccccc2)NC2(CCCCCCC2)C1=O)NO	72107047	ASVNDQPOPUGQLU-INIZCTEOSA-N	373.453	1.545	30	1	FDEF	
CO/N=C1\CC[C@]2(O)[C@@H]3Cc4ccc(O)c5c4[C@]2(CCN3CC2CC2)[C@H]1O5	6010186	VWOIFQZBOVNOIX-VYFYDPQVSA-N	370.449	1.959	30	1	FDEF	
CCCCC1=C(NC(C)=O)C(=O)c2nc3n(c2C1=O)CC[C@@H]3OC(C)=O	13605722	UJHZBNADCIRYDC-LBPRGKRZSA-N	359.382	1.850	30	1	FDEF	
C=C1CC[C@@H](O)[C@]2(C)C[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12	29134106	OQULIVDFDLHSKR-COURSEHYSA-N	362.422	1.911	30	1	FDEF	biogenic
C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(\C)C[C@H](OC(=O)/C(=C\C)CO)[C@@H]12	238775245	KOGNLNRVSGSMIV-QWDZTYROSA-N	362.422	1.984	30	1	FDEF	
C=C[C@]12C[N+](C)([O-])[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)N(OC)c4ccccc41)[C@@H]32	238768418	ZBADJOUZDKDJRB-OZKFMOFKSA-N	368.433	1.996	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H](OC(=O)C(C)C)/C(C)=C/CC[C@]3(C)O[C@@H]3[C@@H](O)[C@H]12	238753580	FKAXTWSRTCKBKT-BCNFQBDJSA-N	350.411	1.911	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@H](N(C)C)[C@@H](O)[C@@]2(C)[C@]12CO2	101477577	OUZMXLBDQGEHAL-YXEAJBBVSA-N	351.443	1.123	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@H](CO)CCC=C(CO)C[C@@H]2OC(=O)C(=C)[C@H]21	2356653683	HWLLDIMNUIOXAQ-SIXLDLHFSA-N	350.411	1.673	30	1	FDEF	
COC[C@@](C)(O)C#Cc1cc2c(cc1F)C1CC(C1)n1cc(C(N)=O)nc1-2	219445887	SDCWICLZRGONAE-BTYVIFEQSA-N	369.396	1.969	30	1	FDEF	
N#C[C@@H]1CCCN1C(=O)[C@@H](N)CCCCNC(=O)OCc1ccccc1	40892659	WAVJGCCRPYAHLF-IRXDYDNUSA-N	358.442	1.925	30	1	FDEF	
O=C(O)C1=CC(=O)[C@]2(CO1)Oc1ccccc1C(=O)[C@@H]2C(=O)c1ccco1	587617065	OQVNECLEHQMFDU-BEFAXECRSA-N	368.297	1.660	30	1	FDEF	
C[S@@](=O)CCNC(=O)C(Cc1ccc(O)c(Br)c1)=NO	2356418498	KUTZNTDCEJWIGA-HXUWFJFHSA-N	363.233	1.022	30	1	FDEF	
CCC(=O)C1=C[C@H]2OC[C@H]1[C@H](NC=O)C[C@@]21C(=O)N(OC)c2ccccc21	2356418544	MJTPTOLZWHVKCM-XAMZUMDUSA-N	370.405	1.271	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)CCC=C(CO)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@@H]12	2356509651	WYVBLVKLUBGQFO-XDNAFOTISA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H](O)[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@H]12	2356746872	XFSMVWORCYOJMO-IVKYJHOVSA-N	350.411	1.504	30	1	FDEF	
CC(C)C1=C2[C@@H]3CC=C(CO)[C@H](O)[C@H](O)[C@]3(C)CC[C@]2(C)[C@@H](O)C1=O	2356760829	PBOOPUJZBAKVMB-VCJKKNPDSA-N	350.455	1.349	30	1	FDEF	
CC(C)C[C@H](NC(=O)OC[C@@H]1COc2ccccc2O1)C(=O)NCC#N	82065148	DFOXVAVEHJNMNK-KBPBESRZSA-N	361.398	1.607	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)C[C@]1(C)[C@@H]2C(=C)CC[C@H]1O	238766355	OQULIVDFDLHSKR-IXHZWORVSA-N	362.422	1.911	30	1	FDEF	
C/C=C/c1ccc([C@@H]2[C@H](C#N)N(C(=O)CN3CCOCC3)[C@H]2CO)cc1	95898289	KJLVFPZXKUGLPF-XEDFNGOPSA-N	355.438	1.231	30	1	FDEF	
C=C1C(=O)O[C@H]2[C@@H]3C(=C)[C@H](O)CC3=C(CO)C[C@H](OC(=O)C(C)=CC)[C@H]12	2356391922	IKPWGGAKSUAMDL-WKULXVSPSA-N	360.406	1.592	30	1	FDEF	
Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@H]1NS(=O)(=O)c1cccc(C#N)c1	2356286615	INYDRXFHLITUAO-CADBVGFASA-N	372.446	1.423	30	1	FDEF	
C=C1C[C@]23C[C@]1(O)CC[C@@H]2[C@]12CCC[C@](C(=O)O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	104365935	HILUWRPVFKJTAD-NKTGVWSTSA-N	362.378	1.345	30	1	FDEF	in-man
Cc1nc2ccc(C#C[C@](C)(O)c3ncccn3)cc2n1-c1ncnc(N)n1	103249651	VCIGLTHIUVBNRY-IBGZPJMESA-N	372.392	1.150	30	1	FDEF	
COc1ccc(C[C@H]2/C(=N/CCO)CCN2C(=O)[C@H](C)CS)cc1	43011390	ROPWLEVZIMKXLG-IYIZKXFBSA-N	350.484	1.838	30	1	FDEF	
Cn1c2ccccc2c(=O)c2cccc(C(=O)N[C@H](CS)C(=O)O)c21	5579273	BMGVIQXHUBQNBD-CYBMUJFWSA-N	356.403	1.805	30	1	FDEF	
O=C(O)CN1CCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O	13745874	DDYFSJLRMHFOPK-KBPBESRZSA-N	350.440	1.109	30	1	FDEF	
N#Cc1nc(N2CCOCC2)nc(N(Cc2cccnc2)C2CCCC2)n1	1857550004	AYOBDPAMJLXDSG-UHFFFAOYSA-N	365.441	1.924	30	1	FDEF	
C=C1CC[C@H]2[C@@](C)(CC[C@@H](O)[C@@]2(C)CO)[C@@H]1CCn1c(=O)cc[nH]c1=N	1857573312	QAEYPRPAYAZUNH-VKSPVCMPSA-N	361.486	1.788	30	1	FDEF	
C[C@](O)(C#Cc1cncc(-n2ccc3c[nH]c(=N)nc32)c1)c1nccs1	1857558133	LQVCLEKKDVOCNF-SFHVURJKSA-N	362.418	1.944	30	1	FDEF	
C=C[C@]1(C)C[C@H](OC(=O)[C@H](C)CO)[C@@H]2C(=C)C(=O)O[C@H]2[C@H]1C(=C)CO	2356419205	JYICRHGWYSPJKG-ZKCHBFGKSA-N	350.411	1.385	30	1	FDEF	
N#Cc1ccc(N2C[C@H]3[C@H](NCC(=O)N4C[C@@H](F)C[C@H]4C#N)[C@H]3C2)cc1	101180414	YHODYDUROZNEBI-VNDHCKRVSA-N	353.401	1.045	30	1	FDEF	
C[C@H](NC(=O)[C@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O	29475526	AKSMLLXRBFIIDE-QEJZJMRPSA-N	364.467	1.355	30	1	FDEF	
C=C1C[C@H](O)[C@@H]2C(=C)C(=O)O[C@@H]2[C@@H]2C(=C)[C@H](OC(=O)C(C)=CCO)C[C@H]12	2356693080	WWSYEWWKDKWTKC-NWCWSAAOSA-N	360.406	1.448	30	1	FDEF	
COC(=O)C(C=C(C)C=CC=CC=C(C)C(=O)[C@@H]1CC(=O)NC1=O)=CCO	2356799402	UKNCHXNNYHWJNY-INIZCTEOSA-N	373.405	1.315	30	1	FDEF	
C=C1C(=O)O[C@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C=C/C)[C@H]12)O3	238746762	NPSUXZBHOYXHTA-ZAAZMYDJSA-N	360.362	1.136	30	1	FDEF	
C=C1C[C@]23C[C@H]4[C@@H]5[C@@]6(C)CC(=O)C[C@]57[C@@H]([C@H]2[C@H](O)[C@H]1C[C@]37OC(C)=O)N4C6	255255431	OPSQHQOWJPAFNK-QWAORMSVSA-N	369.461	1.687	30	1	FDEF	
CC1=C[C@]2(N[C@@H](C)Cc3cc(Br)c(F)cc32)[C@@H](C=O)NN1	587790678	HHBKUXPCXRSXHT-PVJOKMEKSA-N	354.223	1.897	30	1	FDEF	
OC[C@H]1[C@H](O)[C@@H](O)[C@@H]2CS/C(=N/Cc3ccc(Cl)cc3Cl)N12	1772588325	DPNSXZDJBUKBJF-LWPKIYLGSA-N	363.266	1.363	30	1	FDEF	
N#Cc1cccnc1N1CCN(CCCCn2c(O)csc2=O)CC1	169712941	OEVUGJNPERVHFY-UHFFFAOYSA-N	359.455	1.484	30	1	FDEF	
COc1ccc(C#Cc2ccc(F)cc2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1857751236	PMXWNVJDECXJDX-WTGUMLROSA-N	358.365	1.388	30	1	FDEF	
C[C@@H]1CCC(/C=N/c2ccccc2C(=O)O)=C2NC=C(C(=O)O)C(=O)N21	101185212	LHNYMLUZEPTDMD-OQOREVAYSA-N	355.350	1.881	30	1	FDEF	
N#Cc1ccc(-c2ccc3c(c2)OC[C@H]2[C@H](Cn4ccnn4)OC(=O)N32)cn1	96907363	WRWOOBLHDLIAOU-WMZOPIPTSA-N	374.360	1.998	30	1	FDEF	
CC/N=C(/NS(=O)(=O)c1ccc(N)c(Cl)c1)N1C[C@H](CC)C=N1	141342031	RKBWMPDOWUEFKG-SNVBAGLBSA-N	357.867	1.904	30	1	FDEF	
CN1N=C(O[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@]2(C)O)[C@H]2C[C@H]2C1=O	253643298	AOIMJPBSLSNZMU-RBAIVZNCSA-N	355.394	1.960	30	1	FDEF	
COc1cc2c3c(c1)O[C@@]1(c4ccccc4OC(=O)[C@@H]1[N+](=O)[O-])[C@@H](C2)C3=O	587431660	PYXFIJHVYKOHIA-KHDYIWLOSA-N	367.313	1.902	30	1	FDEF	
C[C@H]1[C@@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32[C@H](O)N1CO	2356386874	ZDPXTYJWRPEBSK-OEZCXYHDSA-N	373.493	1.834	30	1	FDEF	
O=C(NO)c1cnc(N2C[C@H]3[C@H](NCc4cc(F)cc(F)c4)[C@H]3C2)nc1	101927302	ULIOZFPEJTVCBT-FICVDOATSA-N	361.352	1.098	30	1	FDEF	
COc1cccc2c1O[C@H]1C=C(OC[C@@H]3CO3)C=C(OC[C@@H]3CO3)[C@H]1C2=O	64521284	CYLZUXMOTXTDLO-XLQHLMKVSA-N	372.373	1.867	30	1	FDEF	
C[C@]1(C(=O)NS(=O)(=O)c2cccc(C#N)c2)CCN1C(=O)CC1CC1	61906147	XDONGTIJHFSDKV-QGZVFWFLSA-N	361.423	1.154	30	3	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2C1=CC[C@H](O)[C@](C)(C(=O)O)[C@@H]1[C@H]3C(=O)OC	2356586241	QWVAVLNJMKTOCF-ZQFDCJIWSA-N	362.422	1.665	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)C[C@@H]3O[C@]3(C)C[C@@H](OC(=O)C(C)C)[C@@H]12	2356594341	QSOMGPFBPSJEFH-UNWBBBDLSA-N	350.411	1.911	30	1	FDEF	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(-c4cncc(C#N)c4)cc3OC[C@@H]12	73164372	JVCHYFJEZOAQCP-WMZOPIPTSA-N	364.361	1.843	30	1	FDEF	
C[C@]12C[C@H](c3ccoc3)OC(=O)[C@H]1CC[C@@]13COC(=O)[C@H]1C[C@@H]1O[C@@H]1[C@@]23O	96933105	MKBTUVRUXJITOP-LPAUHLBQSA-N	374.389	1.746	30	1	FDEF	
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CN3)cc2)cc1	1857606420	KWPRPAMWUBNTIJ-ZCNNSNEGSA-N	360.417	1.499	30	1	FDEF	
CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccccc2)cc1	29127747	HMCYLAUUSNONFW-HNNXBMFYSA-N	366.395	1.111	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@H]1[C@H](N(C)C)[C@@H](O)[C@@]2(C)[C@]12CO2	101477580	OUZMXLBDQGEHAL-AGMWBROTSA-N	351.443	1.123	30	1	FDEF	
O=C1CC[C@H](C(=O)N[C@@H](CCCCCS)C(=O)Nc2ccccc2)N1	219540605	YYSCXBPFYMVUDP-LSDHHAIUSA-N	363.483	1.879	30	1	FDEF	
C[C@H]1CO[C@H]2C3=C(C(=O)C=CC3=O)[C@@H]3OC(=O)[C@@H]4C[C@@H]5CC[C@@H]1[C@@H]5[C@@H]2[C@H]43	195471503	SBDBJWBHRZQCQD-JFNHXGNQSA-N	354.402	1.860	30	1	FDEF	
CCCNC(=O)N1[C@H](CO)[C@H](c2ccc(C#CCN(C)C)cc2)[C@@H]1C#N	95898009	SCGMDGMKXUVMKK-IPMKNSEASA-N	354.454	1.372	30	1	FDEF	
C=C1C(=O)[C@@]23[C@@H](C[C@H](O)[C@@H]1[C@H]2O)[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1C[C@H]3O	96888322	BRNLPJIEDLXFLS-WEMBNSTNSA-N	350.455	1.038	30	1	FDEF	
C=C1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](OC(=O)/C(=C\C)CO)[C@@H]12	95911935	QYKCTVZWKZFZNA-HHQRJROWSA-N	362.422	1.672	30	1	FDEF	biogenic,in-vitro
O=C(Cc1ccc(Cl)cc1Cl)NCC#CC1=CC=C[C@H](O)[C@@H]1O	587891134	PELXAJVAKZKQNL-DOTOQJQBSA-N	352.217	1.874	30	1	FDEF	
C[C@](Cc1ccccc1)(C(=O)NO)C(=O)NCc1ccc(C(=O)O)cc1	13528329	LRKAQINIHXCVHD-LJQANCHMSA-N	356.378	1.755	30	1	FDEF	
C[n+]1c(-c2ccc(/C=N/Nc3nnc(S)n3N)cc2)cn2ccsc21	26830246	GXLHMOCDQCPVSH-CAOOACKPSA-O	371.475	1.532	30	1	FDEF	
C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@]3(C)CC(=O)[C@H]12	299812556	MFYSYFVPBJMHGN-GEONTBIXSA-N	360.450	1.990	30	1	FDEF	
N#C[C@@H]1CNC(=O)[C@]12Oc1cc(O)ccc1C(=O)[C@@H]2c1ccc(F)cc1	587343453	BZSIMRJRHFJEGG-DQNAHFDYSA-N	352.321	1.899	30	1	FDEF	
CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1	13780265	XJPDKOSJXFJJJW-ZWKOTPCHSA-N	374.462	1.073	30	1	FDEF	
C=C[C@]1(C)[C@H](OC(=O)C(C)=CC)[C@H](O)[C@]2(O)C(=C)C(=O)O[C@@H]2[C@H]1C(=C)C	2356390628	BDQUEDAYJRPGSQ-XNCJAFBWSA-N	362.422	1.836	30	1	FDEF	
Cc1cc(Sc2ccncc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N	3918621	TXRDKKIRLQRVKV-UHFFFAOYSA-N	364.452	1.358	30	1	FDEF	
O=S(=O)(/N=C(\O)c1nc(-c2cccs2)nc(O)c1O)C(F)(F)F	28375726	LCJZWPYCBLLWFC-UHFFFAOYSA-N	369.302	1.771	30	1	FDEF	
C=C(C)C(=O)O[C@@H]1C[C@](C)(O)C(=O)CCC(C)=C[C@@H]2OC(=O)C(CO)=C21	2356443198	DHUGANLKHQBWBY-KSMMKXTCSA-N	364.394	1.139	30	1	FDEF	
COc1cc(O)c2c(c1)[C@@H]1O[C@@H]1CC[C@H](O)[C@H](O)C=CC[C@@H](C)OC2=O	2356480555	IDIVCUJKNPAADU-YIHITQOYSA-N	364.394	1.848	30	1	FDEF	
C[C@](O)(C#Cc1ccc2c(c1)-n1nc(C(N)=O)cc1CCO2)[C@H]1CCCO1	215777971	UQEGOUUFOKATPY-QUCCMNQESA-N	367.405	1.188	30	1	FDEF	
C#CCN1C[C@H](N(C)CCOC(=O)c2cc(C)cc(C)c2)CS1(=O)=O	96020627	SCBZRKIPTHTIKZ-KRWDZBQOSA-N	364.467	1.039	30	3	FDEF	
CCOCCOc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1	13764064	KPHZILOOIGLYMY-UHFFFAOYSA-N	374.459	1.254	30	1	FDEF	
COc1cc(OC)nc(-n2c(N)c(C#N)c3ccc([N+](=O)[O-])cc3c2=O)n1	1653319	WVODFXFFMSUIFX-UHFFFAOYSA-N	368.309	1.160	30	1	FDEF	
CC(C)CC(=O)O[C@@H]1C[C@]2(CO2)[C@H](O)[C@H](O)[C@]2(C)CC[C@@](O)(C(C)C)[C@H]12	2356657549	KFPNPVSAIQCGEQ-RLIOBEPESA-N	370.486	1.642	30	1	FDEF	
CC1=C[C@@H]2O[C@@H]3[C@H](O[C@@H]4CCCCO4)[C@@H](O)[C@](C)([C@@]2(C=O)CC1)[C@@]31CO1	27650651	GEBPUMCVRSRQBM-NOHBLQAQSA-N	364.438	1.741	30	1	FDEF	
C#CCN(C)C[C@@H]1CN2CC[C@H]1C[C@H]2CNC(=O)c1ccc2c(c1)OCO2	2356835844	KUUVSGUMVOVLIQ-JQHSSLGASA-N	369.465	1.421	30	1	FDEF	
CCCCCCCC(=O)OC[C@H](O)Cn1cc(CN2CCOCC2)nn1	82156099	NJSFRYZVFHQPHZ-QGZVFWFLSA-N	368.478	1.375	30	1	FDEF	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3cc(C#N)c(C#N)cc3[nH]2)c1	586936126	NEPDOYSMMRKJNS-UHFFFAOYSA-N	354.395	1.988	30	1	FDEF	
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	13741609	VFEZBZKVMQPXIZ-HIFRSBDPSA-N	361.398	1.448	30	1	FDEF	
COc1cc(O)c2c(c1)/C=C\C[C@@H](O)[C@H](O)C(=O)/C=C/C[C@H](C)OC2=O	169346706	NEQZWEXWOFPKOT-RXXMMHJYSA-N	362.378	1.600	30	1	FDEF	
C=C1C(=O)[C@@]23C(=O)OC[C@]4([C@@H]5O[C@@H]5CC(C)(C)[C@H]4C=O)[C@@H]2CC[C@@H]1[C@H]3O	1857750260	CJBLVAPMSCGNTL-ITHXHWKSSA-N	360.406	1.054	30	1	FDEF	
O=C1/C(=N/O)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	38611860	CMOAVMXESDVBSR-SJOSXICLSA-N	363.417	1.533	30	1	FDEF	
C=CCN1C(=O)S[C@@H](Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)C1=O	587039781	UWIYDCFJOZMDLN-NSHDSACASA-N	366.424	1.003	30	1	FDEF	
O=C(NO)[C@@H]1C[C@@H](O)CN1C(=O)c1ccc(C#Cc2ccccc2)cc1	1857539880	TXLUYUIANZHQOI-MSOLQXFVSA-N	350.374	1.167	30	1	FDEF	
CC#Cc1ccc(C2=NO[C@@H](C[C@](C)(C(=O)NO)S(C)(=O)=O)C2)cc1	1857561677	FCHOBKLAYAXQCL-RHSMWYFYSA-N	364.423	1.250	30	1	FDEF	
C[C@H]1CCC(/C=N/c2ccc(CC(=O)O)cc2)=C2NC=C(C(=O)O)C(=O)N21	100769692	ZNBGTJZAUZCVFV-QQZXWGPFSA-N	369.377	1.810	30	1	FDEF	
C=C1C(=O)O[C@@H]2/C=C3\CC[C@H]4O[C@@]4(C[C@H](OC(=O)C(C)C)[C@@H]12)[C@@H](O)OC3	101452123	XFUPYBHPEVBTJS-PUIMILAUSA-N	364.394	1.249	30	1	FDEF	
C#CCn1cc(C[C@@H]2NC(=O)[C@H](C[C@H](C)CO)N(C)C2=O)c2ccccc21	2356850116	POHLLCULQOXXAR-FNHZYXHNSA-N	367.449	1.161	30	1	FDEF	
CCC1=C[C@H](C(=O)O)[C@H]2C(=O)C(C(=O)OC)=C(CC)[C@H]2[C@H]1C(=O)OC	40566055	HGGFUHAXMPMBDY-ZDEQEGDKSA-N	350.367	1.521	30	1	FDEF	
NC(N)=NC(=O)c1nc(Cl)c(NCc2ccc(Cl)cc2)nc1N	40879308	OEIUNYMQYHWPHJ-UHFFFAOYSA-N	354.201	1.391	30	1	FDEF	
C=C1C[C@@]23C[C@]1(O)CC[C@@H]2[C@@]12CCC[C@@](C(=O)O)(C(=O)O1)[C@@H]2[C@@H]3C(=O)O	95884438	HILUWRPVFKJTAD-QWLBWADNSA-N	362.378	1.345	30	1	FDEF	
C=C1CC[C@@H]2[C@@](C)(CC[C@H](O)[C@@]2(C)CO)[C@H]1C[C@@H](O)/C(=C/CO)C(=O)O	17194347	MEXBYSAGIOJJTO-WZXYBAIOSA-N	368.470	1.483	30	1	FDEF	
CC1=NC(=S)N[C@@H](c2cccc(O)c2)[C@H]1C(=O)OCCOCCS	169720067	KIQAPHSRACKQHM-KBPBESRZSA-N	368.480	1.888	30	1	FDEF	
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)C[C@@H](O)C[C@@H]1O	28756681	ZECRGLYRELFXSW-LAMPCNEESA-N	362.466	1.804	30	1	FDEF	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@H]1[C@@]3(O)O[C@@H](C)O[C@H]3[C@]2(C)[C@@]12CO2	28100589	WRFNZQVIXFWODS-AJXUQBSVSA-N	366.410	1.282	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)[C@H](O)CC=C(C)C[C@@H](OC(=O)C(=CC)CO)[C@H]12	2356532344	WQBVXCQSQYBGGT-TVFCKZIOSA-N	362.422	1.982	30	1	FDEF	
C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)[C@H](OC(=O)C(=CC)CO)C[C@@H]12	2356613890	BECAKOAOMVJCCU-WNRNVDISSA-N	362.422	1.982	30	1	FDEF	
CC=CC1=CC(=O)[C@]2(C(=O)c3c(OC)cc(OC)cc3C(=O)OC)O[C@@H]2O1	2356718987	MBAPGCKKDRYSNP-RBUKOAKNSA-N	374.345	1.828	30	1	FDEF	
C=CCC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)C[C@@H](C(C)C)N2	82206798	LYBGPOIEITZYOW-AWEZNQCLSA-N	369.425	1.418	30	1	FDEF	
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C1CCN(C(=O)c2ccccc2)CC1	95588008	ZVMZECPKLCCLKA-OWSLCNJRSA-N	352.438	1.379	30	1	FDEF	
C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)OC1)[C@@H]2[C@@H]3C(=O)O	257422445	GAQSCLQIDHHPEE-AKVKNOEOSA-N	362.422	1.499	30	1	FDEF	endogenous,in-man
Nc1nc(N)c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(O)n1	587881213	IWTFMHAWJIYFSP-UHFFFAOYSA-N	366.208	1.364	30	1	FDEF	
COc1ccc(C2(C#N)CCN(CC(=O)NO)CC2)cc1OC1CCC1	13588527	JTSJSXZAIAWVFR-UHFFFAOYSA-N	359.426	1.989	30	1	FDEF	
N#Cc1ccc(OCCN2CCN(CC(=O)Nc3nccs3)CC2)cc1	169345149	XZFMHRYHYJOGKB-UHFFFAOYSA-N	371.466	1.650	30	1	FDEF