smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@H]3C=C(C)C(=O)[C@H](O)[C@@]3(CO)[C@@]1(C)[C@@]21CO1	100114464	XGCUCFKWVIWWNW-AWIJVURKSA-N	354.355	-1.296	30	40	FAEB	in-vitro
CS(=O)(=O)O[C@@H]1COCO[C@@H]1[C@H]1OCOC[C@H]1OS(C)(=O)=O	104189363	ASWXIRBREBZYOH-IMSYWVGJSA-N	362.378	-1.578	30	40	FAEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2C[C@H](O)CO	5358201	WVJMKVOFGULOIV-MJRCGYGRSA-N	359.346	-1.383	30	40	FAEB	
C=CCNC(=S)NCC(=O)NCCNC(=O)CNC(=S)NCC=C	5377333	UGJUXDJTGCBMHX-UHFFFAOYSA-N	372.520	-1.481	30	40	FAEB	
O=C[C@H](O)[C@@H](O)[C@@H](O[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)CO	57988531	PYUOYXPEAXAJQI-YWEFFXSVSA-N	360.312	-6.600	30	40	FAEB	
O=C[C@H](O)[C@@H](O)[C@H](O[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)[C@H](O)CO	57988534	PYUOYXPEAXAJQI-RROBTUQGSA-N	360.312	-6.600	30	40	FAEB	
C=CCOC[C@H](O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	4317934	LYCSWDGYWUDNGZ-LLVKDONJSA-N	365.390	-1.177	30	40	FAEB	
C=C[C@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	230603033	DUAGQYUORDTXOR-MTOQSVSUSA-N	356.327	-1.672	30	40	FAEB	
COc1cc(/C=C/C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)ccc1O	87493018	SQBITMSCIPALTP-LFJMMHPDSA-N	356.327	-1.400	30	40	FAEB	biogenic,in-vitro
N#Cc1cccc(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	575425509	ZUJCHKNZDWWDAO-OLZOCXBDSA-N	360.413	-1.301	30	40	FAEB	
C=C[C@@H]1C2=CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	105462590	DUAGQYUORDTXOR-YBTOLFILSA-N	356.327	-1.672	30	40	FAEB	
O=C1ON2CCN(OC(=O)[C@H](O)[C@H]1O)OC(=O)[C@H](O)[C@@H](O)C(=O)O2	201347021	AAQDCMBBKDUUQW-KVTDHHQDSA-N	352.208	-5.106	30	40	FAEB	
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(/C=N\O)c(=O)n1C	104267728	CDNBQQGZZJBNQL-KNWRRIPLSA-N	360.323	-3.191	30	40	FAEB	
CC(C)C[C@@H](NC(=O)[C@@H](CS)NC(=O)CN1C(=O)CCC1=O)C(N)=O	5395406	DYGJHVLMTIOZDB-NXEZZACHSA-N	372.447	-1.434	30	40	FAEB	
O=C(NCC(=O)ON1C(=O)CCC1=O)NCC(=O)ON1C(=O)CCC1=O	1083805069	VKVHTMGFAUCZIL-UHFFFAOYSA-N	370.274	-2.500	30	40	FAEB	
COc1ccc(S(=O)(=O)N=C2NCN(C(C)(CO)CO)CN2)cc1	40387098	QIIHUUIFXQYAIL-UHFFFAOYSA-N	358.420	-1.107	30	40	FAEB	
NC(=S)N/N=C(/C=N/NC(N)=S)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	104122768	XCIDFZPEROJFNJ-CINAZACSSA-N	354.414	-4.570	30	40	FAEB	
O=C(/C=C1\NC(=O)SC1=O)NCCNC(=O)/C=C1\SC(=O)NC1=O	32597750	NRMWEIZYCRPPKB-GLIMQPGKSA-N	370.368	-1.047	30	40	FAEB	
C=CCn1c(N2CCN(CC(=O)OC)CC2)nc2c1c(=O)[nH]c(=O)n2C	36370470	PXBLGNXOKXLSIT-UHFFFAOYSA-N	362.390	-1.096	30	40	FAEB	
CCN(CC)C(=O)CN1CCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	14138144	SKSMJMKAFNEYAB-UHFFFAOYSA-N	362.434	-1.054	30	40	FAEB	
C[S@@](=O)CCCC/C(=N/O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	77291202	UYHMVWFYYZIVOP-DDESSUHFSA-N	357.450	-1.144	30	40	FAEB	in-vitro
N=C(N)Nc1nc(C[S@](=O)CC/C(N)=N\S(N)(=O)=O)cs1	6057214	LAZSSGBZNCVJCB-FQEVSTJZSA-N	353.455	-1.352	30	40	FAEB	in-vitro
COC1=C(OC)[C@@H]([C@H](COS(C)(=O)=O)OS(C)(=O)=O)OC1=O	68562267	JKUZMBNZIVSBQO-NKWVEPMBSA-N	360.362	-1.263	30	40	FAEB	biogenic
C#CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O	12603771	KMMUIMIGUCGPKV-LQKXBSAESA-N	368.411	-1.406	30	40	FAEB	biogenic,in-vitro
C=C[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@]21O	96029524	HEYZWPRKKUGDCR-AZIYOQJTSA-N	374.342	-2.477	30	40	FAEB	
C#CCNC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21	100825967	VWTQUILISBTGND-QJIICXBUSA-N	372.381	-1.387	30	40	FAEB	
CNC(=S)N/N=C/Cn1ccc(=O)n(C/C=N/NC(=S)NC)c1=O	17013782	BSUPTPVXXRJMQY-PGCXOTJKSA-N	370.464	-1.831	30	40	FAEB	
Cn1c(N2CCN(C(=O)N3CCOCC3)CC2)c(C#N)c(=O)n(C)c1=O	22225815	OAXSEEDANRWGGC-UHFFFAOYSA-N	362.390	-1.470	30	40	FAEB	
CN(C)c1nc(N/N=C/[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)nc(N(C)C)n1	38797016	MWFIHLGCENKXIH-NDKQZURJSA-N	359.387	-3.163	30	40	FAEB	
CS(=O)(=O)OCCNC[C@@H](O)[C@H](O)CNCCOS(C)(=O)=O	44358658	BYZJBHCTZJGJFV-NXEZZACHSA-N	364.442	-3.160	30	40	FAEB	in-man
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](CO)O[C@H](S)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O	5395386	QGXQUPXAQKVWCR-XZUWVOMHSA-N	358.365	-4.460	30	40	FAEB	
CCOC(=O)C(=NNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C)C(=O)OCC	8951391	NSDVRSHQSQVAGP-UHFFFAOYSA-N	366.334	-1.146	30	40	FAEB	
C=CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	263605124	PHZOWSSBXJXFOR-JTBFQXKRSA-N	359.378	-1.772	30	40	FAEB	
C#CCNC(=O)CN(CC(=O)NCC#C)S(=O)(=O)c1c(C)noc1C	13006285	KADGGLNWABEUBB-UHFFFAOYSA-N	366.399	-1.219	30	40	FAEB	
CC1=C(C(N)=O)C(=O)[C@H](CC(=O)O)C(=O)[C@H]1C=C1C(=O)NC(=O)NC1=O	100927407	YEZICTZKTDHJTD-NTSWFWBYSA-N	363.282	-2.061	30	40	FAEB	
Cn1c(=O)c2c(ncn2C[C@H](O)C/N=C/N2CCOCC2)n(C)c1=O	4576291	YBYLMWJFEFIGQR-LKBVRNOZSA-N	350.379	-1.845	30	40	FAEB	biogenic,in-vitro
CO[C@H]1O[C@@H](CO[S@@](=O)OC)[C@@H](O)[C@@H](O)[C@@H]1O[S@@](=O)OC	104356782	IGLWZYVTNFIWLN-FDLQARKQSA-N	350.367	-2.069	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	575420552	CABJZBKXIVAHRW-OLZOCXBDSA-N	359.429	-1.334	30	40	FAEB	
O=C1C(NC[C@@H](O)CO)=C(N2CC2)C(=O)C(NC[C@@H](O)CO)=C1N1CC1	104185933	AOGLZCZDBMLYEY-NXEZZACHSA-N	368.390	-3.922	30	40	FAEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccncc1)n2C[C@H](O)CO	33772458	WVJMKVOFGULOIV-CIPOKBDDSA-N	359.346	-1.383	30	40	FAEB	
O=C1C(O)=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)c2ccccc21	4776110	ZPZGPVPZOQHNJA-DJVITXSYSA-N	352.295	-1.348	30	40	FAEB	
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(/C=N/O)c(=O)n1C	5760139	CDNBQQGZZJBNQL-LKLXIRILSA-N	360.323	-3.191	30	40	FAEB	
CN(C)c1nc(N/N=C\[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)nc(N(C)C)n1	5648784	MWFIHLGCENKXIH-QXLBVRHKSA-N	359.387	-3.163	30	40	FAEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C1/C(=O)N=C(O)N=C1O)n2CCO	2589487	MUFRGAYGTMBEIZ-UHFFFAOYSA-N	364.278	-2.406	30	40	FAEB	
C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OCC[C@@]21O	85599244	HEYZWPRKKUGDCR-JNHPIMPKSA-N	374.342	-2.477	30	40	FAEB	
CCOC(=O)C(c1nnc2c(N)nc3nonc3n12)([N+](=O)[O-])[N+](=O)[O-]	19333552	ARVWQIXLGLRAEY-UHFFFAOYSA-N	353.211	-1.488	30	40	FAEB	
N#Cc1ccc(C(c2c(O)[nH]c(=O)[nH]c2=O)c2c(O)[nH]c(=O)[nH]c2=O)cc1	8437450	QRGCIRFTVBOHJL-UHFFFAOYSA-N	369.293	-1.097	30	40	FAEB	
CO[C@H]1O[C@@H](CO[S@@](=O)OC)[C@@H](O)[C@@H](O)[C@H]1O[S@@](=O)OC	104356767	IGLWZYVTNFIWLN-JLYMQZSJSA-N	350.367	-2.069	30	40	FAEB	
CO[C@H]1OC[C@H](OS(C)(=O)=O)[C@H](NC(C)=O)[C@H]1OS(C)(=O)=O	85891234	MVBQDYJUAUZNRD-QEYWKRMJSA-N	361.394	-1.817	30	40	FAEB	
Cn1nc(S(=O)(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(=O)n(C)c1=O	3268430	YALCJBFOCHGFOH-NTUHNPAUSA-N	368.331	-1.300	30	40	FAEB	
O=C1C=Cc2[nH]cc(/C=C\NC[C@]3(O)OC[C@@H](O)[C@@H](O)[C@H]3O)c2C1=O	5567548	LLGJQUQOLNBXBT-PFOULAAOSA-N	350.327	-1.845	30	40	FAEB	
O=C1C(NC[C@@H](O)CO)=C(N2CC2)C(=O)C(NC[C@H](O)CO)=C1N1CC1	104185929	AOGLZCZDBMLYEY-AOOOYVTPSA-N	368.390	-3.922	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@H]2O)c1	575420553	CABJZBKXIVAHRW-QWHCGFSZSA-N	359.429	-1.334	30	40	FAEB	
CS(=O)(=O)OCC(=O)NCC(O)CNC(=O)COS(C)(=O)=O	1637920	IOUHBEPSOSJJBK-UHFFFAOYSA-N	362.382	-3.468	30	40	FAEB	
O=C(C[N+]12CC[N+](CC(=O)N3CCOCC3)(CC1)CC2)N1CCOCC1	3279507	IVADSZWBIUYQJY-UHFFFAOYSA-N	368.478	-1.635	30	40	FAEB	
OC[C@@H]1O[C@H](S)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O	5395384	QGXQUPXAQKVWCR-MJEBSXAMSA-N	358.365	-4.460	30	40	FAEB	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OCC[C@H]21	223574038	VSJGJMKGNMDJCI-UZKFRWKOSA-N	358.343	-1.592	30	40	FAEB	
CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@H](NC(C)=O)[C@H]1OS(C)(=O)=O	85891226	MVBQDYJUAUZNRD-RGOKHQFPSA-N	361.394	-1.817	30	40	FAEB	
CCn1cc(C#N)c(=O)n(CC(=O)N2CCN(S(C)(=O)=O)CC2)c1=O	21593335	NJBJDRXEVDAQNL-UHFFFAOYSA-N	369.403	-1.995	30	40	FAEB	
C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	104878525	PHZOWSSBXJXFOR-FMNAQWRCSA-N	359.378	-1.772	30	40	FAEB	
Cn1c(Cn2cc([N+](=O)[O-])cc(C#N)c2=O)nc2c1c(=O)[nH]c(=O)n2C	62582321	CNLNEYUUXHMBEH-UHFFFAOYSA-N	357.286	-1.050	30	40	FAEB	
CC1=C(C(N)=O)C(=O)[C@@H](CC(=O)O)C(=O)[C@@H]1C=C1C(=O)NC(=O)NC1=O	100927406	YEZICTZKTDHJTD-RITPCOANSA-N	363.282	-2.061	30	40	FAEB	
CC(C)n1c(NN=C2C(=O)NC(=O)NC2=O)nc2c1c(=O)[nH]c(=O)n2C	2413238	YZLVKAJNFOGAJA-UHFFFAOYSA-N	362.306	-1.862	30	40	FAEB	
N#Cc1ccc(S(=O)(=O)NCC(=O)N2C[C@H](O)C[C@H]2C(N)=O)cc1	529777328	ABQKIERRMSVRJJ-PWSUYJOCSA-N	352.372	-1.716	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@H]2O)c1	575420320	AQLROABMTFTWNS-NWDGAFQWSA-N	374.396	-1.209	30	40	FAEB	
CC(C)C[C@@H](NC(=O)[C@H](CS)NC(=O)CN1C(=O)CCC1=O)C(N)=O	5395408	DYGJHVLMTIOZDB-ZJUUUORDSA-N	372.447	-1.434	30	40	FAEB	
CN1C(=O)C(=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2C)C(=O)N(C)C1=O	9849203	USEXNQMDNAFFFT-UHFFFAOYSA-N	362.306	-2.221	30	40	FAEB	
O=S(=O)(O)C[C@H](O)COCC#CCOC[C@@H](O)CS(=O)(=O)O	31360922	FMVJTYLDBPDVLA-NXEZZACHSA-N	362.378	-2.480	30	40	FAEB	
CO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@@H](O)[C@H](O)[C@H]1OS(C)(=O)=O	104251784	ORCCABNBLNFISC-KVEIKIFDSA-N	350.367	-2.600	30	40	FAEB	
C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O	584908928	PHZOWSSBXJXFOR-GUCBVSFQSA-N	359.378	-1.772	30	40	FAEB	biogenic,in-vitro
O=C[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@H](O)CO	5411531	KFTFFFOVLZVIOY-BVUFCRBRSA-N	357.312	-6.819	30	40	FAEB	
CS(=O)(=O)O[C@H]1COCO[C@@H]1[C@H]1OCOC[C@H]1OS(C)(=O)=O	104189368	ASWXIRBREBZYOH-JXUBOQSCSA-N	362.378	-1.578	30	40	FAEB	
C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4917336	PHZOWSSBXJXFOR-PBBIEIDTSA-N	359.378	-1.772	30	40	FAEB	
CS(=O)(=O)OC[C@@H]1OCO[C@@H]1[C@@H]1OCO[C@@H]1COS(C)(=O)=O	104105088	KKCGDOWAQNCEJB-YNFQOJQRSA-N	362.378	-1.578	30	40	FAEB	
C=C(C)Cn1c(N2CCN(CC(N)=O)CC2)nc2c1c(=O)[nH]c(=O)n2C	56952583	NIZXYOMGXSOXJL-UHFFFAOYSA-N	361.406	-1.393	30	40	FAEB	
CN(C)/C=N/CCn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	4003642	IMFKINWQIXWLEO-GZTJUZNOSA-N	363.422	-1.140	30	40	FAEB	
COC1=C(OC)[C@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)OC1=O	68562263	JKUZMBNZIVSBQO-RQJHMYQMSA-N	360.362	-1.263	30	40	FAEB	biogenic
O=C1C(O)=C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc21	4776115	ZPZGPVPZOQHNJA-NDANIYLUSA-N	352.295	-1.348	30	40	FAEB	
CO[C@H]1O[C@@H](COS(C)(=O)=O)[C@@H](O)[C@H](O)[C@H]1OS(C)(=O)=O	104251781	ORCCABNBLNFISC-ULHDWMFZSA-N	350.367	-2.600	30	40	FAEB	
CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@H]1O	4743771	MUNZWIZCPMJHOK-XJCFNFQFSA-N	361.336	-2.703	30	40	FAEB	
C[S@](=O)CCCC/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	575232498	UYHMVWFYYZIVOP-LNVBGGKGSA-N	357.450	-1.144	30	40	FAEB	in-vitro
C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257512032	PHZOWSSBXJXFOR-SQUUECJSSA-N	359.378	-1.772	30	40	FAEB	
CCn1cc(C#N)c(=O)n(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)c1=O	21593117	KCCFDQORNVUCIM-NSHDSACASA-N	354.388	-1.453	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@H]2O)c1	575421212	HJVXWKHZROBCPT-CHWSQXEVSA-N	359.429	-1.416	30	40	FAEB	
OC[C@@H]1O[C@H](O[C@H]2OC=C[C@@H]3[C@@H](O)[C@H]4O[C@@]4(CO)[C@@H]32)[C@@H](O)[C@H](O)[C@H]1O	70647113	LHDWRKICQLTVDL-ROGNWKECSA-N	362.331	-3.590	30	40	FAEB	in-vitro
O=C(COCCOCC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	201827038	IHUWYCDXYDNHKQ-UHFFFAOYSA-N	372.286	-1.766	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@@H]2O)c1	575421216	HJVXWKHZROBCPT-STQMWFEESA-N	359.429	-1.416	30	40	FAEB	
Cn1cc(C#N)c(=O)n(CC(=O)Nc2cccc(S(N)(=O)=O)c2)c1=O	8728731	FJTBOSCFUHKSEW-UHFFFAOYSA-N	363.355	-1.295	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)N(CC(=O)O)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	575420321	AQLROABMTFTWNS-RYUDHWBXSA-N	374.396	-1.209	30	40	FAEB	
O=S(=O)(O)C[C@@H](O)COCC#CCOC[C@H](O)CS(=O)(=O)O	31360924	FMVJTYLDBPDVLA-UWVGGRQHSA-N	362.378	-2.480	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)N(CCO)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	575425502	ZUJCHKNZDWWDAO-CHWSQXEVSA-N	360.413	-1.301	30	40	FAEB	
N#Cc1ccc(C(C2C(=O)NC(=O)NC2=O)C2C(=O)NC(=O)NC2=O)cc1	1628962	GJIPWMKMTGHELE-UHFFFAOYSA-N	369.293	-1.394	30	40	FAEB	
CC1(C)O[C@H]2[C@@H](COS(C)(=O)=O)O[C@H](n3ncc(=O)[nH]c3=O)[C@@H]2O1	35349231	WHZZSEDRSUGQAL-NEPJDUFXSA-N	363.348	-1.675	30	40	FAEB	
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)NC(=O)NC(C)C)c1=O	32736553	SIOJORBQUKFYGU-UHFFFAOYSA-N	351.363	-1.222	30	40	FAEB	
COC1=C(OC)[C@H]([C@H](COS(C)(=O)=O)OS(C)(=O)=O)OC1=O	68562268	JKUZMBNZIVSBQO-BQBZGAKWSA-N	360.362	-1.263	30	40	FAEB	biogenic
C=CCNC(=O)N[C@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N(C)CC(N)=O	3839119	TYJXGYGBHWRQET-GWCFXTLKSA-N	371.463	-1.252	30	40	FAEB	biogenic,in-vitro
OC[C@@H](O)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	6073470	VLXWJLMLKMOYAG-ZRRZQRFHSA-N	353.383	-1.704	30	40	FAEB	
COS(=O)(=O)OC[C@H]1O[C@@H](N2CC=C(N)N(C)C2=O)[C@H](O)[C@@H]1O	514286905	GNSSAHBMSPRNBE-PEBGCTIMSA-N	353.353	-2.492	30	40	FAEB	
CC(C)C[C@H](NC(=O)[C@@H](CS)NC(=O)CN1C(=O)CCC1=O)C(N)=O	5395405	DYGJHVLMTIOZDB-VHSXEESVSA-N	372.447	-1.434	30	40	FAEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCC(C(N)=O)CC2)[C@H]1O	20463929	DFOTZKRDOHDGGU-XLFUENPSSA-N	354.407	-1.478	30	40	FAEB	biogenic,in-vitro
C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@@]21O	257433457	HEYZWPRKKUGDCR-ZQICAQIBSA-N	374.342	-2.477	30	40	FAEB	
C=CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	263605125	PHZOWSSBXJXFOR-YXCNIWHNSA-N	359.378	-1.772	30	40	FAEB	
NC(=S)N/N=C/C(=N\NC(N)=S)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	18100945	XCIDFZPEROJFNJ-KWJVTVNOSA-N	354.414	-4.570	30	40	FAEB	
C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OCC[C@@]21O	85599242	HEYZWPRKKUGDCR-XIISJHMDSA-N	374.342	-2.477	30	40	FAEB	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@]21O	96029526	HEYZWPRKKUGDCR-UYMFPYGPSA-N	374.342	-2.477	30	40	FAEB	
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@H](OCC(N)=O)CO[C@H]12	4222760	HQXNJVWIZWPDRC-RBDSIQFVSA-N	367.383	-1.127	30	40	FAEB	biogenic,in-vitro
OC[C@H]1O[C@@H](O[C@H]2[C@H](S)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O	95868086	UULNBDNUSXGHBK-NCFXGAEVSA-N	358.365	-4.460	30	40	FAEB	
O=C1NC(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)=N/C1=C\c1ccccc1	8665848	KPQYCCFPBRDIQP-FRYNOQOPSA-N	364.358	-2.475	30	40	FAEB	
CN(C)c1nc(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)nc(N(C)C)n1	38797013	MWFIHLGCENKXIH-QFPUCQTMSA-N	359.387	-3.163	30	40	FAEB	
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S)[C@H](O)[C@@H](O)[C@@H]1O	95868084	UULNBDNUSXGHBK-LFWCVFAXSA-N	358.365	-4.460	30	40	FAEB	
CO[C@@H]1O[C@@H](CO[S@@](=O)OC)[C@@H](O)[C@@H](O)[C@H]1O[S@@](=O)OC	104356776	IGLWZYVTNFIWLN-ABJFRMRFSA-N	350.367	-2.069	30	40	FAEB	
CS(=O)(=O)OCC(=O)NCCCCNC(=O)COS(C)(=O)=O	104382548	BPACDFNJDFDYJR-UHFFFAOYSA-N	360.410	-2.049	30	40	FAEB	
CS(=O)(=O)OCCNC[C@H](O)[C@H](O)CNCCOS(C)(=O)=O	44358653	BYZJBHCTZJGJFV-AOOOYVTPSA-N	364.442	-3.160	30	40	FAEB	in-man
O=C1NC(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)=N/C1=C\c1ccccc1	31871601	KPQYCCFPBRDIQP-FWKBGINHSA-N	364.358	-2.475	30	40	FAEB	
NC(=S)N/N=C\C(=N/NC(N)=S)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	104122765	XCIDFZPEROJFNJ-YMVFSVPQSA-N	354.414	-4.570	30	40	FAEB	
OC[C@H]1O[C@@H](O[C@@H]2OCC[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	44418123	NYCXYIWXBJWWIL-PZYDOOQISA-N	364.347	-3.714	30	40	FAEB	
CS(=O)(=O)OC[C@@H]1OCO[C@@H]1[C@@H]1OCO[C@H]1COS(C)(=O)=O	104105094	KKCGDOWAQNCEJB-AATLWQCWSA-N	362.378	-1.578	30	40	FAEB	
C=C[C@H]1C2=CCOC(=O)C2=CO[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	96125864	DUAGQYUORDTXOR-CIWRXHEXSA-N	356.327	-1.672	30	40	FAEB	
C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	257512031	PHZOWSSBXJXFOR-KJUBAPRGSA-N	359.378	-1.772	30	40	FAEB	
Cn1c(N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)c(C#N)c(=O)n(C)c1=O	13016486	YHHNQWUKBJNIJV-LLVKDONJSA-N	367.431	-1.735	30	40	FAEB	
CCn1cc(C#N)c(=O)n(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)c1=O	21593115	KCCFDQORNVUCIM-LLVKDONJSA-N	354.388	-1.453	30	40	FAEB	
O=C[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@@H](O)CO	5411533	KFTFFFOVLZVIOY-APRYMUEASA-N	357.312	-6.819	30	40	FAEB	
CO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@@H](O)[C@@H](O)[C@H]1OS(C)(=O)=O	104139240	ORCCABNBLNFISC-XDQCBXAXSA-N	350.367	-2.600	30	40	FAEB	
OC[C@@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](O)[C@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	253618534	LHDWRKICQLTVDL-LGKGVIPOSA-N	362.331	-3.590	30	40	FAEB	
Cn1c(=O)c2c(ncn2C[C@@H](O)C/N=C/N2CCOCC2)n(C)c1=O	4576292	YBYLMWJFEFIGQR-UJFYRASASA-N	350.379	-1.845	30	40	FAEB	biogenic,in-vitro
CS(=O)(=O)OC[C@@H]1OCO[C@@H]1[C@H]1OCO[C@@H]1COS(C)(=O)=O	104105098	KKCGDOWAQNCEJB-JXUBOQSCSA-N	362.378	-1.578	30	40	FAEB	
CS(=O)(=O)C1(Br)S(=O)(=O)OCCOS1(=O)=O	73352917	KGURBLIMPNLTMZ-UHFFFAOYSA-N	359.197	-1.256	30	40	FAEB	
OC[C@@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@@]2(CO)O[C@@H]2[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	253618533	LHDWRKICQLTVDL-IKDKBVQESA-N	362.331	-3.590	30	40	FAEB	
C[S@](=O)CCCC/C(=N/O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	575232501	UYHMVWFYYZIVOP-OTCNGCLUSA-N	357.450	-1.144	30	40	FAEB	in-vitro
C#CCNC(=O)Cn1c(Br)nc2c(=O)n(C)c(=O)n(C)c21	18470792	NQWPKFXMCGQKMZ-UHFFFAOYSA-N	354.164	-1.054	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)NCCN[C@H]2CS(=O)(=O)C[C@H]2O)c1	575421214	HJVXWKHZROBCPT-QWHCGFSZSA-N	359.429	-1.416	30	40	FAEB	
CO[C@H]1O[C@@H](COS(C)(=O)=O)[C@@H](O)[C@@H](O)[C@H]1OS(C)(=O)=O	104139236	ORCCABNBLNFISC-CBHQDSPSSA-N	350.367	-2.600	30	40	FAEB	
C[S@@](=O)CCCC/C(=N/O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	77291204	UYHMVWFYYZIVOP-NVNAPNEESA-N	357.450	-1.144	30	40	FAEB	in-vitro
CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O	4743775	MUNZWIZCPMJHOK-PERBPWGJSA-N	361.336	-2.703	30	40	FAEB	
CNC(=S)N/N=C\Cn1ccc(=O)n(C/C=N\NC(=S)NC)c1=O	4921529	BSUPTPVXXRJMQY-MZRALVGYSA-N	370.464	-1.831	30	40	FAEB	
CC(=O)N[C@@H](C=O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](O)[C@H](O)CO	12496944	YDWJUIXDZSJZHH-MYCHVAHWSA-N	367.351	-4.383	30	40	FAEB	endogenous,in-man
N#Cc1cccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	575420322	AQLROABMTFTWNS-VXGBXAGGSA-N	374.396	-1.209	30	40	FAEB	
CO[C@H]1OC[C@H](OS(C)(=O)=O)[C@@H](NC(C)=O)[C@H]1OS(C)(=O)=O	85891229	MVBQDYJUAUZNRD-JLIMGVALSA-N	361.394	-1.817	30	40	FAEB	
C=CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	263605123	PHZOWSSBXJXFOR-IOSJIYNYSA-N	359.378	-1.772	30	40	FAEB	
Cc1c(C#N)c(N)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N	5540504	RKSOEBDZHXLQPS-ZZZDWPBISA-N	352.372	-1.176	30	40	FAEB	
C=C[C@@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OCC[C@@]21O	85599241	HEYZWPRKKUGDCR-CUNYAGRZSA-N	374.342	-2.477	30	40	FAEB	
Cc1c(C#N)c(N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	5540506	RKSOEBDZHXLQPS-YHMTXAQFSA-N	352.372	-1.176	30	40	FAEB	
OC[C@H](O)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	6073473	VLXWJLMLKMOYAG-BTAWCLGRSA-N	353.383	-1.704	30	40	FAEB	
C=CCNC(=S)N1CCN(CCNC=C2C(=O)NC(=O)NC2=O)CC1	85434211	ULPOTHAJNSMTCV-UHFFFAOYSA-N	366.447	-1.496	30	40	FAEB	
CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@H]1O	4743772	MUNZWIZCPMJHOK-SXVXDFOESA-N	361.336	-2.703	30	40	FAEB	
C=CCC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	263605122	PHZOWSSBXJXFOR-INDGLOLGSA-N	359.378	-1.772	30	40	FAEB	
C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	230603056	DUAGQYUORDTXOR-NLVGPWEUSA-N	356.327	-1.672	30	40	FAEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1ccncc1)n2C[C@@H](O)CO	5358204	WVJMKVOFGULOIV-OMEHRSSBSA-N	359.346	-1.383	30	40	FAEB	
CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)[C@@H]1O	4743774	MUNZWIZCPMJHOK-UHTZMRCNSA-N	361.336	-2.703	30	40	FAEB	
OC[C@@H]1O[C@H](O[C@@H]2OC=C[C@H]3[C@H]2[C@@]2(CO)O[C@H]2[C@@H]3O)[C@@H](O)[C@H](O)[C@H]1O	250649038	LHDWRKICQLTVDL-SLRYEYGYSA-N	362.331	-3.590	30	40	FAEB	
CS(=O)(=O)O[C@@H]1COCO[C@H]1[C@H]1OCOC[C@H]1OS(C)(=O)=O	104189371	ASWXIRBREBZYOH-KYXWUPHJSA-N	362.378	-1.578	30	40	FAEB	
CCn1cc(C#N)c(=O)n(CC(=O)N[C@@]2(C)CCS(=O)(=O)C2)c1=O	40034390	VDVRYOQCPMHHNO-AWEZNQCLSA-N	354.388	-1.405	30	40	FAEB	
O=C[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@H](O)[C@H](O)CO	5411537	KFTFFFOVLZVIOY-NQWGPCKQSA-N	357.312	-6.819	30	40	FAEB	
OC[C@@H]1O[C@H](S)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	5395383	QGXQUPXAQKVWCR-JNPGQMMUSA-N	358.365	-4.460	30	40	FAEB	
CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](NC(C)=O)[C@H]1OS(C)(=O)=O	85891224	MVBQDYJUAUZNRD-KYXWUPHJSA-N	361.394	-1.817	30	40	FAEB	
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(/C=N/O)c(=O)n1C	5760141	CDNBQQGZZJBNQL-VLMOPZSUSA-N	360.323	-3.191	30	40	FAEB	
OC[C@@H]1O[C@H](O[C@@H]2OC=C[C@@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@@H](O)[C@H](O)[C@H]1O	250649037	LHDWRKICQLTVDL-RWYWJPINSA-N	362.331	-3.590	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)N(CCN)[C@@H]2CS(=O)(=O)C[C@H]2O)c1	575420549	CABJZBKXIVAHRW-CHWSQXEVSA-N	359.429	-1.334	30	40	FAEB	
C=C[C@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCC[C@]21O	390822332	HEYZWPRKKUGDCR-NOKZYADWSA-N	374.342	-2.477	30	40	FAEB	
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(/C=N\O)c(=O)n1C	104267723	CDNBQQGZZJBNQL-XIZWEGIRSA-N	360.323	-3.191	30	40	FAEB	
N#Cc1nnn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1N	1440668	MOCPNPSMNGINAX-UHFFFAOYSA-N	358.366	-1.421	30	40	FAEB	
O=C1NC(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)=N/C1=C/c1ccccc1	8665849	KPQYCCFPBRDIQP-VVSMZBAXSA-N	364.358	-2.475	30	40	FAEB	
CCn1cc(C#N)c(=O)n(CC(=O)N[C@]2(C)CCS(=O)(=O)C2)c1=O	40034389	VDVRYOQCPMHHNO-CQSZACIVSA-N	354.388	-1.405	30	40	FAEB	
CS(=O)(=O)O[C@H]1COCO[C@H]1[C@H]1OCOC[C@H]1OS(C)(=O)=O	104189374	ASWXIRBREBZYOH-FIRGSJFUSA-N	362.378	-1.578	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@H]2O)c1	575425511	ZUJCHKNZDWWDAO-QWHCGFSZSA-N	360.413	-1.301	30	40	FAEB	
C=CCOC[C@@H](O)Cn1c(N2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	4317933	LYCSWDGYWUDNGZ-NSHDSACASA-N	365.390	-1.177	30	40	FAEB	
O=C1CC=c2cc3c(cc2C1)=C(S(=O)(=O)O)C(=O)C(S(=O)(=O)O)=C3	142318112	TWKMVEQYRDSTNB-UHFFFAOYSA-N	370.360	-1.210	30	40	FAEB	
CC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@H]3C=C(C)C(=O)[C@@H](O)[C@@]3(CO)[C@@]1(C)[C@@]21CO1	95868075	XGCUCFKWVIWWNW-YGHQNJFPSA-N	354.355	-1.296	30	40	FAEB	in-vitro
C=CC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	33727603	PHZOWSSBXJXFOR-FHSRDTJQSA-N	359.378	-1.772	30	40	FAEB	
C=CC/C(=N/OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	33727602	PHZOWSSBXJXFOR-WBBYFUEUSA-N	359.378	-1.772	30	40	FAEB	
C=CCOC[C@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C	4317990	CCTHYSHPMGJAAM-LLVKDONJSA-N	366.422	-1.040	30	40	FAEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccnc1)n2C[C@@H](O)CO	5358196	JDTSMEJDNBYFLX-OMEHRSSBSA-N	359.346	-1.383	30	40	FAEB	
C=CCOC[C@@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C	4317989	CCTHYSHPMGJAAM-NSHDSACASA-N	366.422	-1.040	30	40	FAEB	
C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@@]21O	257433456	HEYZWPRKKUGDCR-XDOGBQISSA-N	374.342	-2.477	30	40	FAEB	
C=CCOC[C@@H](O)Cn1c(NC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C	4317930	GRBMYOQTSDGWNQ-ZJUUUORDSA-N	353.379	-1.221	30	40	FAEB	
CO[C@@H]1O[C@@H](CO[S@@](=O)OC)[C@@H](O)[C@@H](O)[C@@H]1O[S@@](=O)OC	104356786	IGLWZYVTNFIWLN-SSLZORNISA-N	350.367	-2.069	30	40	FAEB	
O=S(=O)(O)C[C@@H](O)COCC#CCOC[C@@H](O)CS(=O)(=O)O	31360920	FMVJTYLDBPDVLA-AOOOYVTPSA-N	362.378	-2.480	30	40	FAEB	
C=CCOC[C@H](O)Cn1c(NC[C@@H](C)O)nc2c1c(=O)[nH]c(=O)n2C	4317932	GRBMYOQTSDGWNQ-NXEZZACHSA-N	353.379	-1.221	30	40	FAEB	
O=C1C=Cc2[nH]cc(/C=C/NC[C@@]3(O)OC[C@@H](O)[C@@H](O)[C@H]3O)c2C1=O	8655255	LLGJQUQOLNBXBT-FAGVEOQPSA-N	350.327	-1.845	30	40	FAEB	
CC1=C(C(N)=O)C(=O)[C@H](CC(=O)O)C(=O)[C@@H]1C=C1C(=O)NC(=O)NC1=O	100927405	YEZICTZKTDHJTD-PHDIDXHHSA-N	363.282	-2.061	30	40	FAEB	
O=C1N=C(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)N/C1=C/c1ccccc1	6514152	KPQYCCFPBRDIQP-QIFAIPRPSA-N	364.358	-2.475	30	40	FAEB	
O=C1C(NC[C@H](O)CO)=C(N2CC2)C(=O)C(NC[C@H](O)CO)=C1N1CC1	104185926	AOGLZCZDBMLYEY-UWVGGRQHSA-N	368.390	-3.922	30	40	FAEB	
NC(N)=Nc1nc(C[S@@](=O)CCC(=O)NS(N)(=O)=O)cs1	22056689	SOOLGLOWIWDUSE-HXUWFJFHSA-N	354.439	-1.994	30	40	FAEB	in-vitro
N/C(=N\NC1=c2cc(Br)ccc2=NC1=O)c1nonc1N	38166538	COHRGBDKCLUNGJ-UHFFFAOYSA-N	350.136	-1.408	30	40	FAEB	
Cc1c(C#N)c(N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N	5540503	RKSOEBDZHXLQPS-KSLZLVKMSA-N	352.372	-1.176	30	40	FAEB	
O=C1C=Cc2[nH]cc(/C=C/NC[C@]3(O)OC[C@@H](O)[C@@H](O)[C@H]3O)c2C1=O	104240245	LLGJQUQOLNBXBT-ATKZHWNNSA-N	350.327	-1.845	30	40	FAEB	
C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@H]21	223574098	VSJGJMKGNMDJCI-AYESQGEOSA-N	358.343	-1.592	30	40	FAEB	
COC1=C(OC)[C@@H]([C@@H](COS(C)(=O)=O)OS(C)(=O)=O)OC1=O	68562261	JKUZMBNZIVSBQO-RNFRBKRXSA-N	360.362	-1.263	30	40	FAEB	biogenic
C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@]21O	1531588	HEYZWPRKKUGDCR-GUMJIWCOSA-N	374.342	-2.477	30	40	FAEB	
C#CCNC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@@H]3CN21	100825964	VWTQUILISBTGND-KWPVARAFSA-N	372.381	-1.387	30	40	FAEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C\c1ccncc1)n2C[C@@H](O)CO	33772459	WVJMKVOFGULOIV-MGQRRDKCSA-N	359.346	-1.383	30	40	FAEB	
C#CCOCC(=O)NCCOCCOCCC(=O)ON1C(=O)CCC1=O	575629449	XPZCDKUNWPDACM-UHFFFAOYSA-N	370.358	-1.217	30	40	FAEB	
C=C[C@@H]1C2=CCOC(=O)C2=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	105462596	DUAGQYUORDTXOR-IKHFPKMASA-N	356.327	-1.672	30	40	FAEB	
CC(C)NC(=O)CN1CCCN(c2c(C#N)c(=O)n(C)c(=O)n2C)CC1	32777838	ITHWAODKKUIXRZ-UHFFFAOYSA-N	362.434	-1.008	30	40	FAEB	
C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OCC[C@@]21O	85599246	HEYZWPRKKUGDCR-IBPALBMNSA-N	374.342	-2.477	30	40	FAEB	biogenic,in-vitro
N#Cc1cccc(S(=O)(=O)N(CCO)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	575425513	ZUJCHKNZDWWDAO-STQMWFEESA-N	360.413	-1.301	30	40	FAEB	
Cn1c(N2CCN([C@H]3CCS(=O)(=O)C3)CC2)c(C#N)c(=O)n(C)c1=O	13016489	YHHNQWUKBJNIJV-NSHDSACASA-N	367.431	-1.735	30	40	FAEB	
CS(=O)(=O)OC[C@@H]1OCO[C@@H]1[C@H]1OCO[C@H]1COS(C)(=O)=O	104105102	KKCGDOWAQNCEJB-XKNYDFJKSA-N	362.378	-1.578	30	40	FAEB	
CO[C@H]1O[C@@H](COS(C)(=O)=O)[C@@H](O)[C@@H](O)[C@@H]1OS(C)(=O)=O	104139246	ORCCABNBLNFISC-ABRLLLAPSA-N	350.367	-2.600	30	40	FAEB	
C[C-](N)C(=O)N[C@@]1(C(=O)O)CC(=[S+]c2nc[nH]n2)[C@H]2[C@H](C(=O)O)[C@H]21	1560410088	AEMAZTPJGRQZIK-NDPIOBCDSA-N	353.360	-1.781	30	40	FAEB	
CC1(C)O[C@H]2[C@H](COS(C)(=O)=O)O[C@H](n3ncc(=O)[nH]c3=O)[C@@H]2O1	35349229	WHZZSEDRSUGQAL-MCNGFCJOSA-N	363.348	-1.675	30	40	FAEB	
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)CN1C(=O)CCC1=O)C(N)=O	5395407	DYGJHVLMTIOZDB-UWVGGRQHSA-N	372.447	-1.434	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)N(CCN)[C@H]2CS(=O)(=O)C[C@@H]2O)c1	575420554	CABJZBKXIVAHRW-STQMWFEESA-N	359.429	-1.334	30	40	FAEB	
CCCn1c(NN=C2C(=O)NC(=O)NC2=O)nc2c1c(=O)[nH]c(=O)n2C	9292995	OJUXYSVUSSVZOB-UHFFFAOYSA-N	362.306	-2.033	30	40	FAEB	
O=C1C(O)=C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)c2ccccc21	4776111	ZPZGPVPZOQHNJA-SKMIBJQZSA-N	352.295	-1.348	30	40	FAEB	
CNNC(=NS(=O)(=O)c1cc(C#N)c(NNC)cc1S)NNC	73242988	YUHHOIVGOZTQSR-UHFFFAOYSA-N	358.453	-1.114	30	40	FAEB	
C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	257512030	PHZOWSSBXJXFOR-JLEHPTMVSA-N	359.378	-1.772	30	40	FAEB	
C=CCOC[C@H](O)Cn1c(NC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C	4317931	GRBMYOQTSDGWNQ-VHSXEESVSA-N	353.379	-1.221	30	40	FAEB	
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(C(C)=O)CC2)[C@H]1O	20463702	MIPXNSKMRXZUPQ-ARILJUKYSA-N	354.407	-1.511	30	40	FAEB	biogenic,in-vitro
OC[C@@H]1O[C@H](S)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	5395385	QGXQUPXAQKVWCR-PERYAQJZSA-N	358.365	-4.460	30	40	FAEB	
Cn1c(=O)[nH]c(=O)c2c1nc(N/N=C/c1cccnc1)n2C[C@H](O)CO	5358190	JDTSMEJDNBYFLX-MJRCGYGRSA-N	359.346	-1.383	30	40	FAEB	
O=C1C=Cc2[nH]cc(/C=C\NC[C@@]3(O)OC[C@@H](O)[C@@H](O)[C@H]3O)c2C1=O	104240230	LLGJQUQOLNBXBT-BUXYHFCISA-N	350.327	-1.845	30	40	FAEB	
CS(=O)(=O)OCCNC[C@H](O)[C@@H](O)CNCCOS(C)(=O)=O	44358663	BYZJBHCTZJGJFV-UWVGGRQHSA-N	364.442	-3.160	30	40	FAEB	in-man
C=CCOC[C@@H](O)Cn1c(NC[C@H](C)O)nc2c1c(=O)[nH]c(=O)n2C	4317929	GRBMYOQTSDGWNQ-UWVGGRQHSA-N	353.379	-1.221	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)NCCN[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	575421213	HJVXWKHZROBCPT-OLZOCXBDSA-N	359.429	-1.416	30	40	FAEB	
CC1=C(C(N)=O)C(=O)[C@@H](CC(=O)O)C(=O)[C@H]1C=C1C(=O)NC(=O)NC1=O	100927410	YEZICTZKTDHJTD-WDSKDSINSA-N	363.282	-2.061	30	40	FAEB	
Cc1c(C#N)c(N)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	5540508	RKSOEBDZHXLQPS-FTEPDLOASA-N	352.372	-1.176	30	40	FAEB	
C=CCn1c(=O)c2c(nc(NN=C3C(=O)NC(=O)NC3=O)n2C)n(C)c1=O	10272112	VRBXXKJMXCSXCB-UHFFFAOYSA-N	374.317	-2.246	30	40	FAEB	
CNC(=S)N/N=C\Cn1c(=O)ccn(C/C=N/NC(=S)NC)c1=O	17377242	BSUPTPVXXRJMQY-VNDGYSQBSA-N	370.464	-1.831	30	40	FAEB	
CC1(C)O[C@H]2[C@@H](n3ncc(=O)[nH]c3=O)O[C@H](COS(C)(=O)=O)[C@H]2O1	35349230	WHZZSEDRSUGQAL-QQRDMOCMSA-N	363.348	-1.675	30	40	FAEB	
O=C1C(O)=C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C(=O)c2ccccc21	4776109	ZPZGPVPZOQHNJA-CMWIYATHSA-N	352.295	-1.348	30	40	FAEB	
C=CC/C(=N\OS(=O)(=O)O)S[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	33727601	PHZOWSSBXJXFOR-UYOCUZTCSA-N	359.378	-1.772	30	40	FAEB	
CN(C)c1nc(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)nc(N(C)C)n1	5648781	MWFIHLGCENKXIH-ZPSTXEOISA-N	359.387	-3.163	30	40	FAEB	
NC(=S)N/N=C\C(=N\NC(N)=S)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	104122760	XCIDFZPEROJFNJ-PQQGXITLSA-N	354.414	-4.570	30	40	FAEB	
CO[C@@H]1O[C@@H](COS(C)(=O)=O)[C@@H](O)[C@@H](O)[C@@H]1OS(C)(=O)=O	104139249	ORCCABNBLNFISC-JTPBWFLFSA-N	350.367	-2.600	30	40	FAEB	
O=C[C@@H](NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)[C@@H](O)[C@@H](O)CO	5411529	KFTFFFOVLZVIOY-WKRSQYAMSA-N	357.312	-6.819	30	40	FAEB	
NC(N)=Nc1nc(C[S@](=O)CCC(=O)NS(N)(=O)=O)cs1	22056694	SOOLGLOWIWDUSE-FQEVSTJZSA-N	354.439	-1.994	30	40	FAEB	in-vitro
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@H]3[C@H](O)[C@@H]4O[C@@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O	100358696	LHDWRKICQLTVDL-SVYWTWGNSA-N	362.331	-3.590	30	40	FAEB	
N#Cc1cccc(S(=O)(=O)N(CC(=O)O)[C@@H]2CS(=O)(=O)C[C@@H]2O)c1	575420319	AQLROABMTFTWNS-NEPJUHHUSA-N	374.396	-1.209	30	40	FAEB	
CNC(=S)N/N=C\Cn1ccc(=O)n(C/C=N/NC(=S)NC)c1=O	17377244	BSUPTPVXXRJMQY-PEKKIUAKSA-N	370.464	-1.831	30	40	FAEB