smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC[C@H](CO)N1CCN(S(=O)(=O)N2CCOCC2)CC1	89943537	REKAICIWKCRQKG-GFCCVEGCSA-N	307.416	-1.048	0	40	DAAB	
CN1[C@@H](CCC(=O)N2CCOCC2)CNC(=O)[C@H]2NCC[C@H]21	35442497	WGCPPYSDOKTWHG-SCRDCRAPSA-N	310.398	-1.214	0	40	DAAB	biogenic,in-vitro
CSc1nc(O)c2nnn([C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2n1	8652634	DQBQMOTXTAXYOY-BDXYJKHTSA-N	315.311	-1.740	0	40	DAAB	
O=S1(=O)C[C@@H](NN[C@@H]2CS(=O)(=O)C[C@@H]2O)[C@@H](O)C1	19170552	VMFLIANSPJLKSS-NGJRWZKOSA-N	300.358	-3.604	0	40	DAAB	
CS(=O)(=O)N1CCC[C@@H](NC(=O)C[C@@H]2NC(=O)NC2=O)C1	108483283	WDTDLAYRPOBJDZ-SFYZADRCSA-N	318.355	-1.875	0	40	DAAB	
O=C(NCCCN1CCCC1=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12389828	ZYIKGZKAUWLTAY-UHFFFAOYSA-N	323.309	-1.870	0	40	DAAB	
CNC(=O)[C@@H]1CN(C)CCN(S(=O)(=O)c2cn[nH]c2)C1	257220478	DKZXUOOZRPHMBP-SECBINFHSA-N	301.372	-1.292	0	40	DAAB	
O=C(NC[C@]1(O)CCN(c2cnccn2)C[C@H]1O)c1c[nH]cn1	257304645	SMMHWQKVJSVHDE-BXUZGUMPSA-N	318.337	-1.068	0	40	DAAB	
CC(=O)NCC(=O)N1CC[C@@H](n2ccc(O)nc2=O)[C@](C)(O)C1	257328491	XFVIAGYIBKOHSB-QMTHXVAHSA-N	324.337	-1.391	0	40	DAAB	
C[C@@H](NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O	3656278	VMSRTLYZOWBBFW-RXMQYKEDSA-N	313.291	-1.032	0	40	DAAB	in-vitro
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	58581577	OAIGYKVLSKBAJZ-GSWPYSDESA-N	311.298	-1.581	0	40	DAAB	
CC(=O)N1CCN([C@H]2CN(CCS(N)(=O)=O)C[C@@H]2C)CC1	78896031	LKZZBECWXRXPFX-AAEUAGOBSA-N	318.443	-1.241	0	40	DAAB	
NC(=O)[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H](O)[C@@H]1O	1751785	FEPGTBWMHXJGJG-NXJIMRSRSA-N	310.270	-3.126	0	40	DAAB	
Cn1c(=O)c2c(ncn2C[C@H](O)CN2CCOCC2)n(C)c1=O	19720315	MPDQZYFYTXUHCN-SNVBAGLBSA-N	323.353	-1.873	0	40	DAAB	biogenic
CCN(CC)S(=O)(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257208520	BMMTYGLNEMRWSU-VXGBXAGGSA-N	307.416	-1.050	0	40	DAAB	
CN(C)S(=O)(=O)N1CCCN(S(=O)(=O)N(C)C)CC1	4388351	JTTWAWFMFQHIIG-UHFFFAOYSA-N	314.433	-1.393	0	40	DAAB	
CNC(=O)Cn1c(=O)c2ccccc2n(CC(=O)NC)c1=O	15082836	DODQUQONOWEGAP-UHFFFAOYSA-N	304.306	-1.345	0	40	DAAB	
Cn1cc(S(=O)(=O)N2CC[C@H](C(N)=O)C2)cc1C(N)=O	56089284	JNYSZBDBRCBHPL-ZETCQYMHSA-N	300.340	-1.380	0	40	DAAB	
CNC(=O)CN1CCOC[C@@](O)(CNC(=O)c2ccccn2)C1	257332704	XYIGZKJOOAEWBW-OAHLLOKOSA-N	322.365	-1.379	0	40	DAAB	
COC(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	14673920	FOXBUHXSCCKPPA-UHFFFAOYSA-N	310.266	-1.850	0	40	DAAB	
NCCOCCOCC(=O)NCCOCCOCC(=O)O	104843043	YQZVQKYXWPIKIX-UHFFFAOYSA-N	308.331	-1.788	0	40	DAAB	
O=C(CCn1cnnn1)N1CC[C@@](O)(CN2CCOCC2)C1	257213522	CHXSQYOSLIWLAF-CYBMUJFWSA-N	310.358	-1.641	0	40	DAAB	
Cn1cc(CN[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cncn3)[C@H]2O)cn1	1534640222	VROJZDFMSSGHQO-NJMOYASZSA-N	306.326	-1.173	0	40	DAAB	
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O1	4557072	NJRVVFURCKKXOD-PJQRGMOKSA-N	323.298	-3.218	0	40	DAAB	
CN(CC(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1)S(C)(=O)=O	83857472	HTNJVEOELMTDMK-NEPJUHHUSA-N	319.427	-1.065	0	40	DAAB	
Cn1nnnc1SCC(=O)NC[C@@H](O)Cn1ccccc1=O	206888236	KTXUDLCBALCZMY-SECBINFHSA-N	324.366	-1.359	0	40	DAAB	
Cn1nc2n(c(=O)c1=O)CC[C@@]21CCN(S(C)(=O)=O)C1	306125967	DHOWHTZUMCBICP-LLVKDONJSA-N	300.340	-1.751	0	40	DAAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2ncccn2)CC1	30057613	VWFMBQIKUVQLMR-UHFFFAOYSA-N	316.321	-1.325	0	40	DAAB	
CC(=O)N1CCN(C(=O)[C@H](C)NC[C@@H]2CN(C)CCO2)CC1	72267920	OUMAYMMMCYOQRP-GXTWGEPZSA-N	312.414	-1.014	0	40	DAAB	
C[C@H]1COC[C@@H](C)N1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	77370380	BVVJHKWCPKTKIG-DTORHVGOSA-N	310.354	-1.042	0	40	DAAB	
CC(=O)N1CCN(c2c(NCCNCCO)c(=O)c2=O)CC1	101702905	XJTDSSYOZODQPZ-UHFFFAOYSA-N	310.354	-2.055	0	40	DAAB	
C[C@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CCO1	10681974	DDRMBIPQHVSMDV-QMMMGPOBSA-N	303.340	-1.507	0	40	DAAB	
COCC(=O)NC1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	40540214	HMQLTXQYJCMZAC-UHFFFAOYSA-N	324.381	-1.189	0	40	DAAB	
CCCCN(CC(N)=O)CC(=O)N[C@@H]1CCS(=O)(=O)C1	58300078	YWADOWWVOSBEJZ-SNVBAGLBSA-N	305.400	-1.123	0	40	DAAB	
CNCC(=O)N[C@@H]1C=C(C(=O)NCC(N)=O)C[C@@H](O)[C@@H]1O	3838829	NGKAWGKYMHIQNO-SOCHQFKDSA-N	300.315	-3.656	0	40	DAAB	biogenic,in-vitro
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	4015712	AGFIRQJZCNVMCW-GCJQMDKQSA-N	323.099	-2.089	0	40	DAAB	
O=S1(=O)CC[C@H](S(=O)(=O)NCCN2CCN[C@@H]2O)C1	242750312	ZLCNYFBGXOOYOK-IUCAKERBSA-N	313.401	-2.726	0	40	DAAB	
Cn1nc2n(c(=O)c1=O)C[C@]1(CCN(C(=O)C3CC3)C1)OC2	306128428	HADHZEAMXYXXBI-CQSZACIVSA-N	306.322	-1.147	0	40	DAAB	
CSc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4783561	SQLCLIXUUBBOOP-PERBPWGJSA-N	313.339	-1.258	0	40	DAAB	
Cn1c(=O)c2c(nc(N)n2CCN2CCOCC2)n(C)c1=O	72226897	WLZFTJPVTIVMBM-UHFFFAOYSA-N	308.342	-1.652	0	40	DAAB	
O=c1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)[nH]1	1532538	DJJCXFVJDGTHFX-PSQAKQOGSA-N	324.182	-2.735	0	40	DAAB	in-vitro
Cn1c(=O)cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c1=O	5504253	LLCNSIWZGIBFKJ-WNCVEWTGSA-N	303.271	-3.715	0	40	DAAB	
O=S1(=O)CC[C@H](N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1	40166229	SBSPBYNNGXUQPC-TXEJJXNPSA-N	322.452	-1.022	0	40	DAAB	
Cc1cc(C)n(CCNC(=O)C(=O)Nc2c[nH]c(=O)[nH]c2=O)n1	12322542	UUGDSYJDBWERJQ-UHFFFAOYSA-N	320.309	-1.369	0	40	DAAB	
CC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)CO)C2=O	19312755	XYMHZKLJMGSBGX-IWEBVMISSA-N	300.355	-2.386	0	40	DAAB	
CS(=O)(=O)NCCC(=O)N1CCN([C@H]2CCC[C@H]2O)CC1	83987528	BQBAPYQVRUDBAU-NWDGAFQWSA-N	319.427	-1.017	0	40	DAAB	
CS(=O)(=O)NC[C@]1(O)CN(C(=O)c2ccncn2)C[C@H]1O	257232367	GKOVDRPJPRUCPU-KOLCDFICSA-N	316.339	-2.426	0	40	DAAB	
Cn1c(N2CCCC2)nc2c1c(=O)n(CC(N)=O)c(=O)n2C	85554794	ZVQLINXVJIMXHN-UHFFFAOYSA-N	306.326	-1.481	0	40	DAAB	
C[C@H]1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[C@@H](C)CO1	27640721	CMSKDVCSKZGXHF-IUCAKERBSA-N	310.354	-1.042	0	40	DAAB	
NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@H](O)[C@@H]1O	45076911	SYJXFKPQNSDJLI-OUHNTMLOSA-N	322.362	-5.116	0	40	DAAB	
COc1cc(O)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	13376215	SJBWDSQCMPAGHA-CKIKVBCHSA-N	302.279	-1.421	0	40	DAAB	biogenic,in-vitro
CN1C(=O)NC(=O)[C@@](O)([C@@]2(O)C(=O)NC(=O)N(C)C2=O)C1=O	140021500	WIMQEQRWPNJYRH-AOOOYVTPSA-N	314.210	-4.135	0	40	DAAB	
CN[C@H]1[C@@H](CO)O[C@H](n2cnc3c(N(C)C)ncnc32)[C@@H]1O	4963407	DVXGTBWBYFEERZ-HUZBHQLSSA-N	308.342	-1.269	0	40	DAAB	
COc1nc(=O)c(N)c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]1	11592984	VSJOLCXIFHQZRD-AVIDFEGHSA-N	318.286	-3.428	0	40	DAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@@H]3C=C[C@@]1(C2)n1c(=O)n(C)c(=O)n13	45071073	DVDOQZMOQYNCAC-KJNMHVQDSA-N	304.266	-2.915	0	40	DAAB	
NC(=O)C(NC(=O)Cc1cnn(-c2ccccc2)n1)C(N)=O	65523686	BSUWUSPKIGRDHN-UHFFFAOYSA-N	302.294	-1.735	0	40	DAAB	
CS(=O)(=O)N1CCN(Cc2cnccn2)C[C@H](C(N)=O)C1	257219640	DHNGHBKEDNIPPS-JTQLQIEISA-N	313.383	-1.345	0	40	DAAB	
COc1nc(CNS(C)(=O)=O)nc(N2CCOCC2)n1	575603673	IJACKMUMHNWTEH-UHFFFAOYSA-N	303.344	-1.234	0	40	DAAB	
N=C(N)NCCC[C@H](NC(=O)[C@H](N)CCCCN)C(=O)O	5180991	NPBGTPKLVJEOBE-BDAKNGLRSA-N	302.379	-1.725	0	40	DAAB	endogenous,in-man
CO[C@H]([C@@H](O)CNCCCC[C@H](N)C(=O)O)[C@H](O)[C@H](O)CO	34028377	AKGVXOABZAMHMR-PREPNJAASA-N	324.374	-2.752	0	40	DAAB	
CN1N=C(C(=O)N2CCN(S(C)(=O)=O)CC2)CCC1=O	40480882	ADHUXUCJZPHXJB-UHFFFAOYSA-N	302.356	-1.302	0	40	DAAB	
O=S1(=O)CC[C@@H](CN2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)C1	225703978	WFZJECKGSCRQAZ-YIZRAAEISA-N	324.449	-1.223	0	40	DAAB	
CCCNC(=O)NC(=O)CN1CCNC(=O)[C@@H]1CC(=O)OC	21842292	IRTJEJNQEUVAQM-VIFPVBQESA-N	314.342	-1.414	0	40	DAAB	
O=S1(=O)C[C@@H](NN[C@H]2CS(=O)(=O)C[C@H]2O)[C@@H](O)C1	19170545	VMFLIANSPJLKSS-SOSBWXJGSA-N	300.358	-3.604	0	40	DAAB	
CS(=O)(=O)N[C@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1	42070889	VABRBHAGTXJEPD-QMMMGPOBSA-N	300.340	-1.076	0	40	DAAB	
COCCO[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cc(C)c(N)nc1=O	230402594	GUEIFVRYWPOXHJ-KLBPJQLPSA-N	315.326	-1.584	0	40	DAAB	
C[C@@]1(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)CCS(=O)(=O)C1	6932903	GHQQNJDMPOEFNX-OYNCUSHFSA-N	324.449	-1.081	0	40	DAAB	
CS(=O)(=O)NC[C@]1(O)CCN(C(=O)c2c[nH]cn2)C[C@H]1O	257214209	CLAVGJBRXHMYHZ-MWLCHTKSSA-N	318.355	-2.103	0	40	DAAB	
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1	4535606	UOOOPKANIPLQPU-MLQRGLMKSA-N	323.198	-2.446	0	40	DAAB	
CC(C)[C@@H](C(=O)O)N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	5733092	JHNVKDQXPANPLJ-LALMQGGXSA-N	308.287	-2.120	0	40	DAAB	
O=C(NCCO)[C@@H]1CS[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N12	257320862	VYXFFGZTKKNWMF-GSLUXQPVSA-N	322.339	-4.178	0	40	DAAB	
Cn1c(=O)c2c(n(C)c1=O)n(CC(=O)NC(C)(C)C)c(=O)n2C	316831	IIXMUDBJAXVGIS-UHFFFAOYSA-N	323.353	-1.348	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C[C@H](O)CO	1279220	IKXSYKAJYOYJAE-VIFPVBQESA-N	323.353	-1.233	0	40	DAAB	
O=C(Cn1cnc2c(cnn2CCO)c1=O)N1CCOCC1	5271293	ZMZAQSXULHRACP-UHFFFAOYSA-N	307.310	-1.556	0	40	DAAB	
CC(C)(C)C(=O)N1CCC(C(=O)NC(C(N)=O)C(N)=O)CC1	23388545	OFFSPGZDLZHMEO-UHFFFAOYSA-N	312.370	-1.274	0	40	DAAB	
OC[C@H]1O[C@@H](On2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	59835283	VWALXVRWDCQLCN-CRKDRTNXSA-N	302.674	-1.653	0	40	DAAB	
O=S1(=O)CC[C@H](N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)C1	242649211	RWIWVPSAAGHZNG-XLPZGREQSA-N	310.422	-1.471	0	40	DAAB	
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[nH]1	17191009	TZLFZCHHZJNLME-ICKFSKTQSA-N	304.328	-2.075	0	40	DAAB	
C[C@@H](C(=O)NC(=O)NC1CC1)N1CCN(S(C)(=O)=O)CC1	35939873	WDMQKZQLWVHYGW-VIFPVBQESA-N	318.399	-1.060	0	40	DAAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCCN1C(=O)CSC1=O	47422185	AIPSWJGGPSALLL-UHFFFAOYSA-N	312.307	-1.652	0	40	DAAB	
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCO)CC1	189476	ZCQUCJHIBIPOBP-UHFFFAOYSA-N	308.342	-1.833	0	40	DAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@H](O)C(=O)O)[C@@H](O)[C@H]1O	82215861	ADIZQDMIBJSAGO-NDMSHEEUSA-N	311.254	-2.527	0	40	DAAB	
N=C(N)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4963041	IKRPOTKBQWDNIA-VBKWPLKRSA-N	308.298	-2.091	0	40	DAAB	
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17353546	KZELNMSPWPFAEB-WCHFOYDZSA-N	315.311	-2.024	0	40	DAAB	
Cn1c(N)c(S(=O)(=O)N2CCOCC2)c(=O)n(C)c1=O	85397279	YMAPAFYHOUMIJT-UHFFFAOYSA-N	304.328	-2.313	0	40	DAAB	
NC(=O)CN1C(=O)[C@](O)([C@H]2SC(N)=NC2=O)c2ccccc21	101476776	ZHMYNLOXHACJOW-TVQRCGJNSA-N	320.330	-1.337	0	40	DAAB	
NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)n1	5372450	SDWIOXKHTFOULX-MXSWDONDSA-N	324.186	-2.895	0	40	DAAB	in-vitro,metabolite
O=C(O)CN1CC[C@@](O)(CNC(=O)c2cscn2)[C@H](O)C1	257259125	KWXWDJAHDZDFQN-BXKDBHETSA-N	315.351	-1.245	0	40	DAAB	
CS(=O)(=O)NCC(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O	257297090	RFULVZKHJOWUJA-FXPVBKGRSA-N	302.356	-1.387	0	40	DAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1NN=C(c2ccccc2)S1	2066543	CCCOUCVZDANISP-YFVNTRNASA-N	314.363	-1.553	0	40	DAAB	
CC(=O)N[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@H](O)CC(=O)C(=O)O	4523370	KBGAYAKRZNYFFG-GRUVDUQJSA-N	309.271	-4.029	0	40	DAAB	biogenic
CCOCC(=O)N1CCN(S(C)(=O)=O)C[C@@H](C(=O)NC)C1	257217778	DAOFFCZDFBOOQU-JTQLQIEISA-N	321.399	-1.511	0	40	DAAB	
Cn1nc2c(cc1=O)CN(C[C@H](O)CN1CCOCC1)CC2	76064383	LCGTUWZSAWMBKQ-CYBMUJFWSA-N	308.382	-1.169	0	40	DAAB	
CNC(=O)CN1CCOC[C@@](O)(CNC(=O)c2cnccn2)C1	257287820	PRQKISRIRDBPOJ-CQSZACIVSA-N	323.353	-1.984	0	40	DAAB	
COC(=O)[C@@]1(O)C[C@@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O1	4533821	BKZQMWNJESHHSA-BBKRSNOYSA-N	323.298	-3.783	0	40	DAAB	
CCOC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	4776037	IHTXJAFDKUQWOX-FBSDJGSXSA-N	309.282	-1.409	0	40	DAAB	
C[C@H](OC(=O)[C@@H](CCCNC(=O)CO)NC(=O)CO)C(=O)O	248287436	GEQNZJFHVAEYKJ-JGVFFNPUSA-N	320.298	-2.632	0	40	DAAB	
CN(C)c1nc2c(=O)[nH]cnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4877121	YNXIJOYYBJOOJH-POYYFJLXSA-N	311.298	-2.203	0	40	DAAB	
COC(=O)[C@@H](C)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	69561942	HEPHHBWSZNNVDY-SNVBAGLBSA-N	311.338	-1.159	0	40	DAAB	
O=C(N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O)C1CCOCC1	514288366	BEKMULBFJCLNDG-MELADBBJSA-N	314.382	-1.010	0	40	DAAB	biogenic,in-vitro
CSc1nc(N)c2cnn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	5550561	RGMKRUSODLPKLC-DHCFDGJBSA-N	313.339	-1.258	0	40	DAAB	
COc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1OC	38266129	ZDLZDPFUIWTENT-RKQHYHRCSA-N	316.306	-1.118	0	40	DAAB	biogenic,in-vitro
N=C(N)NCCC[C@@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	1731789	HFKJBCPRWWGPEY-RQJHMYQMSA-N	303.319	-1.989	0	40	DAAB	endogenous,in-man
OC[C@@H](O)[C@@H](O)Cc1cnc([C@H](O)[C@@H](O)[C@H](O)CO)cn1	5370847	FBDICDJCXVZLIP-KNZXXDILSA-N	304.299	-3.519	0	40	DAAB	in-man
NC(=O)c1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)n1	5372445	SDWIOXKHTFOULX-PQCXHMBBSA-N	324.186	-2.895	0	40	DAAB	in-vitro,metabolite
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H]1NN=C(c2ccccc2)S1	247725166	CCCOUCVZDANISP-HKLXJQGRSA-N	314.363	-1.553	0	40	DAAB	
CC(=O)N1CCN(S(=O)(=O)c2cn[nH]c2)C[C@H](C(N)=O)C1	257217775	DANYZCGJXFWTTI-SECBINFHSA-N	315.355	-1.636	0	40	DAAB	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@]2(N1)[C@@H]4O)[C@]3(O)CO	2061000566	CFMYXEVWODSLAX-DCOXLHENSA-N	319.270	-5.310	0	40	DAAB	
O=C(O)[C@@H]1O[C@H](Oc2ccccc2[N+](=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	2504648	UADVJQJTJSOJOQ-GPTQDWHKSA-N	315.234	-1.134	0	40	DAAB	
CNc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4946448	XKILAGHGKVXARL-FULWYAMNSA-N	312.286	-2.645	0	40	DAAB	
NC(=O)NCCC(=O)NC[C@@H]([C@H]1CCOC1)N1CCOCC1	69351809	HPFBTOYTNYJLPV-RYUDHWBXSA-N	314.386	-1.102	0	40	DAAB	
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O	71789800	SQVRNKJHWKZAKO-ZQVBOCOSSA-N	309.271	-3.872	0	40	DAAB	biogenic
C[C@@H]1CN(C)C[C@@H]1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	76058236	VTEAYDYKYVETHO-BDAKNGLRSA-N	316.383	-1.688	0	40	DAAB	
CN(C)C(=O)CN1CCC(N(C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1	585292121	YIWJKKDIEYURMZ-NFAWXSAZSA-N	315.414	-1.409	0	40	DAAB	
COC(=O)CN1N=C(C)Cn2c1nc1c2c(=O)n(C)c(=O)n1C	5147967	WUGBFVWFLCNEOB-UHFFFAOYSA-N	320.309	-1.197	0	40	DAAB	
CCN1CCn2c(nn(CC(=O)NCCCOC)c2=O)C1=O	98213033	VPNQTJBIFXWEQX-UHFFFAOYSA-N	311.342	-1.327	0	40	DAAB	
C[C@@H](CCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	1587884	YHHGTMLHFCJTHJ-QMMMGPOBSA-N	320.298	-1.293	0	40	DAAB	
O=C(N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)OCc1ccccc1	5700057	FRTOTMQAWIIMKK-YYHQMBLXSA-N	313.306	-1.287	0	40	DAAB	in-vitro
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	5884114	NJRVVFURCKKXOD-MIDKXNQYSA-N	323.298	-3.218	0	40	DAAB	in-vitro
CC(=O)N1CCN(C(=O)CN2CCCC2=O)C[C@@H](C(N)=O)C1	257231138	GFKOFHOSGMQYOT-NSHDSACASA-N	310.354	-1.599	0	40	DAAB	
CSc1nc2c(nnn2[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	8652637	DQBQMOTXTAXYOY-FJFJXFQQSA-N	315.311	-2.152	0	40	DAAB	
O=C(CN1C(=O)CNC1=O)N1CC[C@](O)(CN2CCCC2)C1	257303357	SGWBPZDKLDESCU-AWEZNQCLSA-N	310.354	-1.403	0	40	DAAB	
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)n1C	5812892	YHJJABWUPHGAQK-AIKLKQDHSA-N	318.355	-2.065	0	40	DAAB	
CCN1CC2(C1)CN(C(=O)CCNC(C)=O)C[C@@H]1C[C@@H](O)CN12	514288750	DOQWJZUWBFOGIB-UONOGXRCSA-N	324.425	-1.136	0	40	DAAB	biogenic,in-vitro
CC(=O)Cn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	99743	IZESWKZYJLAPKR-UHFFFAOYSA-N	321.337	-1.141	0	40	DAAB	
COCCCNC(=O)[C@@H]1C(=O)C(=O)N(CCCOC)C1=O	1617448	MSJCGAASNHOONL-VIFPVBQESA-N	300.311	-1.270	0	40	DAAB	
NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]3[C@@H]2O)c1N	17142115	QQDWJBYNAORJHB-GFRUICAKSA-N	320.198	-1.662	0	40	DAAB	
O=C(CCn1ccc(=O)[nH]c1=O)NC[C@@H]1CCS(=O)(=O)C1	44457115	XOPINOYFQBEARW-VIFPVBQESA-N	315.351	-1.522	0	40	DAAB	
CC(=O)N1CCC(O)(CN2C[C@@H]3OCC(=O)N(C)[C@H]3C2)CC1	585262799	HCPLFDRSKGQRCW-STQMWFEESA-N	311.382	-1.099	0	40	DAAB	
NC(=O)c1ccccc1NS(=O)(=O)c1c[nH]c(=O)[nH]c1=O	4270318	MJUWGBFVKSSLIX-UHFFFAOYSA-N	310.291	-1.037	0	40	DAAB	
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1[C@@H](O)[C@H](O)CO	44790306	SQVRNKJHWKZAKO-QYLTUAQSSA-N	309.271	-3.872	0	40	DAAB	in-vitro
CC(=O)NCC(=O)N1C[C@H](NS(C)(=O)=O)[C@@H]2OCCC[C@@H]21	96185896	OOZFNGPMRXMZBB-NHCYSSNCSA-N	319.383	-1.570	0	40	DAAB	
CN1CCN(C[C@@H]2OC[C@H](NCc3nccn3C)[C@H]2O)CC1	514289326	QEFCSKALTBWQKU-KCQAQPDRSA-N	309.414	-1.115	0	40	DAAB	biogenic,in-vitro
NC(=O)C(NC(=O)NCCc1cn2ccccc2n1)C(N)=O	29733222	WDKLTBAYTDDOBC-UHFFFAOYSA-N	304.310	-1.485	0	40	DAAB	
CN[C@@H]1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1	53203109	YTWHHEJQLWEKJC-SECBINFHSA-N	316.383	-1.544	0	40	DAAB	
CC(C)(C)OC(=O)N[C@@H](CO)C(=O)O[C@H]1CC(=O)NC1=O	100499257	WPFCRLSFOMOUON-BQBZGAKWSA-N	302.283	-1.170	0	40	DAAB	
CC(=O)NCCNC(=O)CN1CCO[C@@H](Cn2cccn2)C1	69738495	WZYYWPKVUAXPJL-CYBMUJFWSA-N	309.370	-1.164	0	40	DAAB	
CN(C)[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CN2CCOCC2)nn1	1549161558	MBUPJMDTFULXOP-BFHYXJOUSA-N	311.386	-1.200	0	40	DAAB	
Nc1nonc1NC(=O)CSCC(=O)Nc1nonc1N	2186186	XDTLPRZEXJWWGF-UHFFFAOYSA-N	314.287	-1.073	0	40	DAAB	
CCCn1c(N)c(C(=O)CN2CCNC(=O)C2)c(=O)[nH]c1=O	36386893	XLTCJCIUGMTTEU-UHFFFAOYSA-N	309.326	-1.857	0	40	DAAB	
CN1[C@@H]2CN(C(=O)N3CCOCC3)C[C@@H]2OCCS1(=O)=O	1534639727	AVKSORUPBXRRAR-MNOVXSKESA-N	319.383	-1.217	0	40	DAAB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C\C(=O)N[C@H](CO)C[S@](C)=O	17046537	GVKNNGSGOIYHSQ-SQBNXGIISA-N	315.351	-1.760	0	40	DAAB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Br	4015710	AGFIRQJZCNVMCW-FJDLHZNMSA-N	323.099	-2.089	0	40	DAAB	
OC[C@@H]1O[C@H](CNC2CCOCC2)[C@H](N2CCOCC2)[C@@H]1O	20464882	NHIPXQJAQZVADB-CBBWQLFWSA-N	316.398	-1.424	0	40	DAAB	biogenic,in-vitro
NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ncccn2)CC1	20465062	GPYDAVXGZWVYBN-MROQNXINSA-N	309.370	-1.954	0	40	DAAB	biogenic,in-vitro
Cn1c(N)c(C(=O)CSc2n[nH]c(N)n2)c(=O)n(C)c1=O	2662364	XMSPNJLZXVIZKJ-UHFFFAOYSA-N	311.327	-1.659	0	40	DAAB	
Nc1nc(Cl)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4293728	TXWHPSZYRUHEGT-PXMDKTAGSA-N	301.690	-1.327	0	40	DAAB	
O=C(CN1C(=O)CNC1=O)N1CCO[C@H](c2cnccn2)C1	257228969	FWAQITIKQGPAQF-JTQLQIEISA-N	305.294	-1.072	0	40	DAAB	
CN(C)C[C@@]1(O)CCN(C(=O)CCCN2C(=O)CNC2=O)C1	257261438	LHHKXYLDBJKIKW-AWEZNQCLSA-N	312.370	-1.157	0	40	DAAB	
CS(=O)(=O)NCC(=O)N1CC[C@](O)(CN2CCOCC2)C1	257235239	GWZYRMPHRDNTHV-LBPRGKRZSA-N	321.399	-2.169	0	40	DAAB	
CNC(=O)C[C@H]1CN(C(=O)/C=C/CN2CCOCC2)C[C@@H]1O	585290830	HCJJTQKPWCMRAP-IVPXFZNXSA-N	311.382	-1.170	0	40	DAAB	
O=c1nc(N2CCCCC2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5496465	ZETWZDBQLQYZNC-SQNXGDPESA-N	311.338	-1.155	0	40	DAAB	
NC(=O)[C@H]1CCN(C(=O)c2cnc3nc(O)[nH]c(=O)c3c2)C1	53894913	ICODGDFEFSZSAP-LURJTMIESA-N	303.278	-1.029	0	40	DAAB	
CCOC(=O)NCCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1	217361513	RLZLYAGIKFGZNR-QMMMGPOBSA-N	314.385	-1.161	0	40	DAAB	
NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1O	575168146	QBWLTQZEVUXXSR-VXKIKVHCSA-N	306.363	-4.086	0	40	DAAB	
COC(=O)[C@@H](C)NC(=O)Cn1nc(N2CCOCC2)ccc1=O	71333015	NODLPETZWPGMEK-SNVBAGLBSA-N	324.337	-1.242	0	40	DAAB	
CS(=O)(=O)NCCC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1	83987525	BQBAPYQVRUDBAU-VXGBXAGGSA-N	319.427	-1.017	0	40	DAAB	
CS(=O)(=O)N1CCC(C(=O)N[C@@H]2C[C@H](O)[C@H](CO)C2)CC1	107287118	JLTOFMYRHKJWND-SRVKXCTJSA-N	320.411	-1.094	0	40	DAAB	
CC(=O)N[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1[C@H](O)[C@H](O)CO	245239868	MVRBVXKQSYKAGV-MDSQIXJUSA-N	307.299	-3.208	0	40	DAAB	
Cn1cnc2c1c(=O)n(CC(=O)NC1=NCCS1)c(=O)n2C	9747236	QBLNTQHJDHIIFT-UHFFFAOYSA-N	322.350	-1.347	0	40	DAAB	
O=C(OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccccc1Cl	12861505	GQGUIKOVSYGALC-BJDJZHNGSA-N	320.725	-1.067	0	40	DAAB	biogenic
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)n1C	5759788	OOZJGLBKRDCXSQ-HUIORZOASA-N	317.298	-2.999	0	40	DAAB	
O=C(OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1O	4064301	DTKRGJZNRMIPRF-KKOKHZNYSA-N	302.279	-2.015	0	40	DAAB	
Cn1c(=O)c2[nH]c(SC(C(N)=O)C(N)=O)nc2n(C)c1=O	16363700	SCMZTFLOFZBSPH-UHFFFAOYSA-N	312.311	-2.608	0	40	DAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H]1NN=C(c2ccccc2)S1	247725168	CCCOUCVZDANISP-OBBGECFZSA-N	314.363	-1.553	0	40	DAAB	
CN1CCC(N[C@@H](Cn2cc(F)c(=O)[nH]c2=O)C(=O)O)CC1	67896194	RFSSTJWQYVIORK-JTQLQIEISA-N	314.317	-1.187	0	40	DAAB	biogenic,in-vitro
O=C1CN(C(=O)CN2CCN(c3ncccn3)CC2)CCN1	65394017	RDSNXXDNCXMHDP-UHFFFAOYSA-N	304.354	-1.443	0	40	DAAB	
CC(=O)N1CCN(C(=O)[C@H](C)NC[C@H]2CN(C)CCO2)CC1	72267922	OUMAYMMMCYOQRP-JSGCOSHPSA-N	312.414	-1.014	0	40	DAAB	
COCC(=O)N1C[C@@H]2COCCN2C2(C1)CN(C1COC1)C2	604381960	WRDFHQJYELTFBC-GFCCVEGCSA-N	311.382	-1.371	0	40	DAAB	biogenic,in-vitro
Cn1c(=O)ccn(CC(=O)NCC(C)(C)N2CCOCC2)c1=O	48071885	YMRULRSZIUZRQB-UHFFFAOYSA-N	324.381	-1.226	0	40	DAAB	
N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnn[nH]3)CS[C@H]12	59599921	LRGZZONZUPMKGF-CLZZGJSISA-N	314.352	-1.127	0	40	DAAB	in-vitro
CN(C)CC(=O)N1CCC(N(C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1	585288184	QASCSRUWFQLOMZ-NFAWXSAZSA-N	315.414	-1.409	0	40	DAAB	
Nc1ncnc2c1c1cncnc1n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5390275	OPFZRLMDWPWDKM-FCCZHNFCSA-N	318.293	-1.432	0	40	DAAB	
CS(=O)(=O)N[C@@H]1C[C@H](Cn2cc(C3CC3)nn2)[C@@H](O)[C@H]1O	225499935	TUWYJKLUYPZEKI-IQIPOGNMSA-N	316.383	-1.185	0	40	DAAB	biogenic,in-vitro
CS(=O)(=O)N[C@H]1CCCN(CC(=O)N2CCOCC2)C1	52669165	IVBXBWPGRVIPLA-NSHDSACASA-N	305.400	-1.141	0	40	DAAB	
O=C1CO[C@@]2(COCCN(CCO)C2)CN1c1cncnc1	96240247	FKDNOPWEIZLZTD-CQSZACIVSA-N	308.338	-1.097	0	40	DAAB	
O=C(Cn1ccc(=O)[nH]c1=O)NCc1nnc2ccccn12	40473855	KQEZOEVYTROEOI-UHFFFAOYSA-N	300.278	-1.104	0	40	DAAB	
N=c1ccn2c(n1)O[C@@H]1[C@H](O)[C@@H](COP(=O)(O)O)O[C@H]12	1569992317	RFDMQLYQQYSJMZ-XVFCMESISA-N	305.183	-1.509	0	40	DAAB	
O=C(CN[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1	39287080	BLQYCVRFYJHMMF-RKDXNWHRSA-N	310.397	-1.934	0	40	DAAB	
C[C@H]1CN(S(=O)(=O)N2CCN(CC(N)=O)CC2)C[C@@H](C)O1	55292173	VPHVTEZVADZWLN-PHIMTYICSA-N	320.415	-1.557	0	40	DAAB	
COC(=O)CN1C(=N)N(c2nc(OC)nc(N(C)C)n2)CC1=O	1871479	LSKZJPLOFUHIMM-UHFFFAOYSA-N	323.313	-1.297	0	40	DAAB	
Cn1c(=O)c2c(nc(NCCCO)n2CC(N)=O)n(C)c1=O	4689601	DRPCQMGPOVNXEF-UHFFFAOYSA-N	310.314	-2.287	0	40	DAAB	
CCN(C(=O)CNCCNC(C)=O)[C@@H]1CCS(=O)(=O)C1	8072708	MUBIFNDSALRYIB-LLVKDONJSA-N	305.400	-1.252	0	40	DAAB	
O=C(Cn1cc(CO)nn1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257285215	PGDFMXKZHZEWDZ-VXGBXAGGSA-N	311.342	-2.326	0	40	DAAB	
CC[C@@H](O)CN1CCN(C(=O)CCNS(C)(=O)=O)CC1	72268897	FZVBBKSZTBGTRZ-LLVKDONJSA-N	307.416	-1.159	0	40	DAAB	
Cc1ccc(=O)n(CC(=O)N2[C@H](CN)CC[C@@H]2CC(N)=O)n1	257321449	WBSLOTIQYTXUEC-MNOVXSKESA-N	307.354	-1.255	0	40	DAAB	
CCN1C(=O)N(CC)[C@@H](NNC(N)=S)[C@@H]1NNC(N)=S	3671552	XNJAYWNMCKSAIJ-PHDIDXHHSA-N	320.448	-1.908	0	40	DAAB	
Cn1c(=O)c2c(ncn2C[C@@H](O)CN2CCOCC2)n(C)c1=O	19720314	MPDQZYFYTXUHCN-JTQLQIEISA-N	323.353	-1.873	0	40	DAAB	biogenic
C[C@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@H](C)N1	70076839	NZLCMFBMEFLGTJ-IUCAKERBSA-N	316.383	-1.545	0	40	DAAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)N[C@H]2CCS(=O)(=O)C2)C1	242581784	CHQGAPQAWMOZDT-ZJUUUORDSA-N	324.424	-1.039	0	40	DAAB	
CN(C)c1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4718463	ASFQZUKBYFITHP-YRCUVVFSSA-N	310.314	-1.914	0	40	DAAB	
Cn1c(=O)c2c(ncn2CCN2CCNC(=O)C2)n(C)c1=O	26848425	DJLTZADNWXLQFL-UHFFFAOYSA-N	306.326	-2.135	0	40	DAAB	
NC(=O)NC(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O	101750431	PEIZYRRPTBHWDJ-HTQZYQBOSA-N	311.294	-1.100	0	40	DAAB	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)C[C@@H]1[C@H](O)[C@H](O)CO	3850716	MVRBVXKQSYKAGV-BUXPAQDDSA-N	307.299	-3.208	0	40	DAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@]1(CO)NN=C(c2ccccc2)S1	4018025	ZMFRZOKASUHFPF-PRULPYPASA-N	314.363	-1.552	0	40	DAAB	
CN(C)CCNC(=O)[C@H]1C[C@H]2CN(S(C)(=O)=O)C[C@H]1O2	107806660	OGDQDHPFWKBSPO-GARJFASQSA-N	305.400	-1.287	0	40	DAAB	
Nc1ccccc1C(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	2111493	YPZRJRIKRNDDPO-WRWGMCAJSA-N	301.295	-2.139	0	40	DAAB	
Cc1ccc(S(=O)(=O)[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4428769	OODQSDHOXCSGOM-QWQWKMKNSA-N	318.347	-1.431	0	40	DAAB	
CCOC(=O)[C@H](CO)c1nc2c([nH]c1=O)c(=O)n(C)c(=O)n2C	17379522	FVUORAMBNOOBRH-ZCFIWIBFSA-N	324.293	-2.041	0	40	DAAB	
COC(=O)[C@@]1(O)C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	95635434	BKZQMWNJESHHSA-FFCWFDRBSA-N	323.298	-3.783	0	40	DAAB	
CNCC(=O)N1CCOC[C@](O)(CNC(=O)c2cnccn2)C1	257284181	PBOKFJHNNZEJPH-AWEZNQCLSA-N	323.353	-1.984	0	40	DAAB	
CS(=O)(=O)NCC(=O)N1CC[C@@](O)(CN2CCCC2)C1	257223324	DWVXVYVHAAEAOP-GFCCVEGCSA-N	305.400	-1.405	0	40	DAAB	
OCCNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	27414326	BBOCDRLDMQHWJP-GTBBIVDNSA-N	311.298	-2.158	0	40	DAAB	
Nc1c(-c2nccc(O)n2)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8652732	LDFZLLGJMRPQDT-LIUNCGPYSA-N	309.282	-1.761	0	40	DAAB	
CCN1C(=O)N(CC)[C@H](NNC(N)=S)[C@@H]1NNC(N)=S	12411918	XNJAYWNMCKSAIJ-OLQVQODUSA-N	320.448	-1.908	0	40	DAAB	
CC(=O)N1CCN(C(=O)CN2CCCC2=O)C[C@H](C(N)=O)C1	257231137	GFKOFHOSGMQYOT-LLVKDONJSA-N	310.354	-1.599	0	40	DAAB	
CC(=O)N[C@H]1CCN(S(=O)(=O)N2CCOCC2)CC[C@@H]1O	257263279	LPCKXPRVDUJGPL-RYUDHWBXSA-N	321.399	-1.475	0	40	DAAB	
C[C@@H](O)CN1CCN(C(=O)CN2CCCS2(=O)=O)CC1	84638264	DQOGTJQAHSVTAJ-LLVKDONJSA-N	305.400	-1.453	0	40	DAAB	
O=S(=O)(c1cn[nH]c1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257224614	FCOOTSXFMKYMOA-GHMZBOCLSA-N	302.356	-1.524	0	40	DAAB	
COCCN1[C@@H]2CN(C3COC3)C[C@@H]2OCCS1(=O)=O	1534645799	FYSMPVOFHFIMBF-NEPJUHHUSA-N	306.384	-1.254	0	40	DAAB	
Nc1nc(Cl)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	2564010	TXWHPSZYRUHEGT-GIMIYPNGSA-N	301.690	-1.327	0	40	DAAB	
OC[C@H]1O[C@@H](n2cnc3c(O)nc(Cl)nc32)[C@H](O)[C@@H]1O	38580966	NDSPCQCIHGSYAS-UUOKFMHZSA-N	302.674	-1.203	0	40	DAAB	in-vitro
COCCO[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	230402574	XTXNROBDOKPICP-DQDDRIPDSA-N	302.283	-2.181	0	40	DAAB	
COCCC(=O)N1CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C1	257327840	XCZCWUYXIHVOML-VIFPVBQESA-N	307.372	-1.772	0	40	DAAB	
Cc1ccn(CCNC(=O)[C@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@H]2O)n1	585284785	HSPNYRFERARGTF-HGCLJGPKSA-N	314.342	-2.883	0	40	DAAB	
CCN1C(=O)N(CC)[C@H](NNC(N)=S)[C@H]1NNC(N)=S	3671553	XNJAYWNMCKSAIJ-WDSKDSINSA-N	320.448	-1.908	0	40	DAAB	
Cn1nc2c(cc1=O)CN(C[C@@H](O)CN1CCOCC1)CC2	76064386	LCGTUWZSAWMBKQ-ZDUSSCGKSA-N	308.382	-1.169	0	40	DAAB	
C[C@@H](O)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	4318058	ZAKAKDCSJKEWNM-SECBINFHSA-N	322.369	-1.444	0	40	DAAB	
O=C(O)CC[C@H](NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	79036671	PUFNBARRTADWAC-AJGMQJJTSA-N	309.271	-3.462	0	40	DAAB	
CC(=O)[C@H](O)CC(=O)[C@H](O)CC(=O)[C@H](O)N1C(=O)C=CC1=O	104198621	OBEGYMUIKZXMPN-JPVBRFOXSA-N	313.262	-2.541	0	40	DAAB	
O=C(CCCN1C(=O)CNC1=O)N1C[C@@H](O)[C@H](N2CCCC2)C1	257241970	IALRJSHJBFVDSB-VXGBXAGGSA-N	324.381	-1.014	0	40	DAAB	
C[C@@]1(C(=O)N2CCOCC2)CN(C(=O)Cn2cncn2)CCO1	19746810	AHANFXXDFGMKGG-AWEZNQCLSA-N	323.353	-1.246	0	40	DAAB	
COCCN1[C@@H]2CN(C(=O)COC)C[C@@H]2OCCS1(=O)=O	1534645806	GSIBIDHTRURHMB-MNOVXSKESA-N	322.383	-1.479	0	40	DAAB	
O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	3870260	DJJCXFVJDGTHFX-VXUIKNBNSA-N	324.182	-2.735	0	40	DAAB	
COC(=O)CNc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	5461204	QMVMWICVWLSEBL-ZFHNAUHKSA-N	315.282	-2.560	0	40	DAAB	
CC(=O)N1CCN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1	14187557	CURFMSTWKRVXIB-UHFFFAOYSA-N	323.353	-1.987	0	40	DAAB	
COCC(=O)NC[C@H]1CN(S(C)(=O)=O)Cc2ccnn21	247859747	VVTAPMSNEMSORD-JTQLQIEISA-N	302.356	-1.038	0	40	DAAB	
Nc1nc(N)c2c(n1)O[C@]1(COCCN(C(=O)C3CNC3)C1)C2	257321428	WBQQKZBYDJJEDB-CQSZACIVSA-N	320.353	-1.607	0	40	DAAB	
CN1C(=O)[C@H]2[C@@H](N=C(NCCN3CCOCC3)N2C)N(C)C1=O	195433	JQHQRRPEANZWAX-MNOVXSKESA-N	324.385	-1.572	0	40	DAAB	
Cn1c(=O)c2cc(C(=O)NCCCC(N)=O)cnc2n(C)c1=O	42925446	LDRIQTQFSSPRGH-UHFFFAOYSA-N	319.321	-1.373	0	40	DAAB	
CS(=O)(=O)N1CCC[C@H](NC(=O)C[C@H]2NC(=O)NC2=O)C1	97922869	WDTDLAYRPOBJDZ-JGVFFNPUSA-N	318.355	-1.875	0	40	DAAB	
O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1CCCN1CCOCC1	40166513	JALHMFJRBRYZEN-WDEREUQCSA-N	303.384	-1.101	0	40	DAAB	
Nc1ccccc1S[C@@]1(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4762243	HHIJYUOOLPFOBP-AJTCFPGGSA-N	303.336	-1.519	0	40	DAAB	
CC(C)NC(=O)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	4829746	ZNMUXIPDLNHCIA-UHFFFAOYSA-N	322.325	-1.332	0	40	DAAB	
COC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCCN	5208279	FOMYLVABVIBWIK-NXEZZACHSA-N	316.406	-1.636	0	40	DAAB	
Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(N)(N)=O)O2)c(=O)[nH]c1=O	17107641	GGXNNWRBOBCCJD-RNJXMRFFSA-N	320.242	-1.464	0	40	DAAB	
O=C(O)CN(CC(=O)O)[C@H]1C[C@@H]1N(CC(=O)O)CC(=O)O	19364580	DZLFLJYBLLZASY-BQBZGAKWSA-N	304.255	-1.930	0	40	DAAB	
Cn1ncc2c(=O)n(CCC(=O)N3CC[C@H](C(N)=O)C3)cnc21	41131518	GBAFXIDQBMAYLD-VIFPVBQESA-N	318.337	-1.146	0	40	DAAB	
O=C(CCn1ccc(=O)[nH]c1=O)NC[C@H]1CCS(=O)(=O)C1	44457116	XOPINOYFQBEARW-SECBINFHSA-N	315.351	-1.522	0	40	DAAB	
O=C(O)CNC(=O)CNC(=O)Cn1ncc2ccccc2c1=O	49543579	KUUKSKOQHSLQLJ-UHFFFAOYSA-N	318.289	-1.287	0	40	DAAB	biogenic
O=C(NC[C@H]1OC[C@@H](NC2COC2)[C@@H]1O)N1CCOCC1	77265458	CDLLURRAPPVRQG-UTUOFQBUSA-N	301.343	-1.855	0	40	DAAB	biogenic,in-vitro
CC(=O)O[C@H](C(=O)O)[C@@H](OC(C)=O)C(=O)N1CCOCC1	2296675	YEAUHQCKPANKDM-ZJUUUORDSA-N	303.267	-1.207	0	40	DAAB	
CN(C)CCNC(=O)c1nc(CC(=O)N2CCOCC2)no1	44922079	SGJGNXBDALOZDI-UHFFFAOYSA-N	311.342	-1.238	0	40	DAAB	
NC(=O)c1csc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)n1	5706914	SMZZINFAYZDCIH-OEQWSMLSSA-N	305.312	-2.546	0	40	DAAB	
Cn1ncc2c(=O)n(CCC(=O)N3CC[C@@H](C(N)=O)C3)cnc21	41131520	GBAFXIDQBMAYLD-SECBINFHSA-N	318.337	-1.146	0	40	DAAB	
CC(=O)N1CCN([C@@H]2CN(C(=O)c3ccn(C)n3)C[C@H]2O)CC1	257309398	UAUOETGTDDTGMZ-ZIAGYGMSSA-N	321.381	-1.231	0	40	DAAB	
O=C(O)/C=C\c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	33864899	FDZCPKBVFSOTDA-TYDSZONLSA-N	314.250	-2.754	0	40	DAAB	
COC(=O)/C=C(C(=O)OC)\C(C(=O)OC)=C(\N)C(=O)OC	36632789	LZMDQAORTPJSRH-NKEWZBFXSA-N	301.251	-1.182	0	40	DAAB	
C[C@H](O)[C@@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O	5462358	COYHRQWNJDJCNA-YQWDKWCMSA-N	321.330	-3.490	0	40	DAAB	
O=C(NC[C@@H](O)CN1CCOCC1)C(=O)Nc1c[nH]ccc1=O	44890554	WAVVAVQURXXYFB-SNVBAGLBSA-N	324.337	-1.877	0	40	DAAB	
O=C1NC(=O)[C@@H](CC(=O)N2CCC3(CC2)NC(=O)NC3=O)N1	71795603	DYQIRMNPUFZKQT-ZCFIWIBFSA-N	309.282	-2.215	0	40	DAAB	
CCc1cc(CNC(=O)[C@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@H]2O)on1	585285424	JQNLQZDRUDIYDG-HGCLJGPKSA-N	315.326	-2.338	0	40	DAAB	
COc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(Cl)c(=O)n1C	5760741	OTCQUVHXGUGFGE-AIKLKQDHSA-N	321.717	-1.707	0	40	DAAB	
NC(=O)c1n[nH]c([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)n1	8659460	ZJUFTDLZQXIECM-MGCNEYSASA-N	324.186	-2.825	0	40	DAAB	
CN1C(=O)C(=O)N(CN2CCN(S(C)(=O)=O)CC2)C1=O	22023719	RVUKAKWNWONBCD-UHFFFAOYSA-N	304.328	-2.058	0	40	DAAB	
CN(N)c1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5011611	AHXUINXJWNXIQQ-WDHZHIADSA-N	311.302	-2.670	0	40	DAAB	
Cn1c(CNC(=O)CNC(=O)c2ccco2)cc(=O)n(C)c1=O	6755287	XRHLYCDFEZVPQZ-UHFFFAOYSA-N	320.305	-1.277	0	40	DAAB	
CCOC(=O)COC(=O)CCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C	72305559	JIOYYDCJGOFFRH-UHFFFAOYSA-N	324.293	-1.011	0	40	DAAB	
COc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(C=O)c(=O)n1C	5760805	UWBPJUSXYAPEIO-ODXREFDESA-N	315.282	-2.548	0	40	DAAB	
O=C(O)CNC(=O)CNC(=O)CN1Cc2ccccc2C1=O	20762085	TVDGNRPJIXOMHW-UHFFFAOYSA-N	305.290	-1.041	0	40	DAAB	biogenic
NC(=O)C(NC(=O)c1cccc(N2CCCC2=O)c1)C(N)=O	23388397	QKYXSRONZKKVRL-UHFFFAOYSA-N	304.306	-1.118	0	40	DAAB	
CCOC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)C(=O)C1	217358850	PDFSEXBMGJVTOE-DTWKUNHWSA-N	306.340	-1.555	0	40	DAAB	
Nc1ncnc2c1ncn2[C@@H]1O[C@H]([C@@H](O)C(=O)O)[C@@H](O)[C@H]1O	117013803	ADIZQDMIBJSAGO-JZISLWQYSA-N	311.254	-2.527	0	40	DAAB	
NC(=O)C[C@H](NC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)O	9575441	CSUXLPUXNKALMB-JTQLQIEISA-N	318.289	-1.090	0	40	DAAB	
Nc1cc([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)[nH]c(=O)n1	16382964	PIAJBVKAWNZXAA-YDKYIBAVSA-N	323.198	-2.377	0	40	DAAB	
C[C@@]1([C@@]2(C)N[C@](C)(CO)COC2=O)N[C@](C)(CO)COC1=O	22859761	JYSKYMRUHJCDCE-SYQHCUMBSA-N	316.354	-1.701	0	40	DAAB	
Cn1nccc1[C@H](NS(=O)(=O)N1CCOCC1)C(=O)O	402633372	FYIIMJASYMCHBC-VIFPVBQESA-N	304.328	-1.288	0	40	DAAB	
O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(-n2cncn2)nn1	96097901	QXAKRSHOWJCLNR-QMMMGPOBSA-N	308.323	-1.026	0	40	DAAB	
CNC(=O)CCNS(=O)(=O)c1ccc(OCC(N)=O)cc1	226744310	AIICHQBQIKAYAK-UHFFFAOYSA-N	315.351	-1.035	0	40	DAAB	
Cn1c(=O)c2c(ncn2[C@H]2CNC[C@H](O)C[C@]2(C)O)n(C)c1=O	585262455	QPDBCFSKHAWHQW-ITMYJUKJSA-N	323.353	-1.920	0	40	DAAB	
O=C1C=CC(=O)N1[C@@H](CCO)C(CCO)(CCO)C(=O)O	44563739	AMOPUHDFPSFVHL-VIFPVBQESA-N	301.295	-1.502	0	40	DAAB	
O=CN(CCN[C@@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	217392344	BOYLWJGUBQJVOT-MNOVXSKESA-N	324.424	-1.591	0	40	DAAB	
O=C(c1cnc(O)nc1O)N1CC[C@](O)(CN2CCOCC2)C1	257299844	RRVKGICXQKUIIS-AWEZNQCLSA-N	324.337	-1.203	0	40	DAAB	
Nc1c(-c2nccc(O)n2)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	8652799	LDFZLLGJMRPQDT-MSMCNMIDSA-N	309.282	-1.761	0	40	DAAB	
CCC(=O)OC[C@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21	33981137	WWWAJZGPKYMTAM-ZETCQYMHSA-N	311.298	-1.010	0	40	DAAB	in-vitro
CC(=O)O[C@H](C(=O)O)[C@H](OC(C)=O)C(=O)N1CCOCC1	2296674	YEAUHQCKPANKDM-UWVGGRQHSA-N	303.267	-1.207	0	40	DAAB	
COc1nc(N)c(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)n1C	5846946	PGVODIOYTVZUKM-XNEQSKADSA-N	302.287	-2.778	0	40	DAAB	
C[C@@H](NS(C)(=O)=O)C(=O)N1CCN(CC(C)(C)O)CC1	72269918	AXPZJOISASSELP-SNVBAGLBSA-N	307.416	-1.161	0	40	DAAB	
CS(=O)(=O)NC[C@]1(O)CCN(c2ncccn2)C[C@H]1O	257281188	OOBBOUZTPREEBQ-MWLCHTKSSA-N	302.356	-1.672	0	40	DAAB	
Cc1cn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	2047010	GYOZYWVXFNDGLU-GJMOJQLCSA-N	322.210	-1.397	0	40	DAAB	
C[C@@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@@H](C)O1	4337521	DSGLJKKPVNWPNL-RKDXNWHRSA-N	317.367	-1.118	0	40	DAAB	
NC(=O)[C@@H]1Cc2ccccc2N1CC(=O)N1CCNC(=O)C1	101547804	XOCDORUGRVTREU-LBPRGKRZSA-N	302.334	-1.139	0	40	DAAB	
Cc1n[nH]cc1CN1C[C@@H](O)[C@](O)(CNS(C)(=O)=O)C1	257228428	FTUSOONOFQRFAC-MNOVXSKESA-N	304.372	-1.825	0	40	DAAB	
O=S(=O)(Cc1ccccc1)N[C@H]1[C@@H](O)OC[C@@H](O)[C@@H]1O	4897575	UDPVEKRRGBXJQU-WYUUTHIRSA-N	303.336	-1.455	0	40	DAAB	
Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)/C=C/c1c[nH]cn1	16363557	FBFCKVLGEKUQGC-KFKHOQBUSA-N	314.352	-1.007	0	40	DAAB	
C[C@@H](N)C(=O)N1CCOCCN(C(=O)[C@@H](C)N)CCOCC1	4718918	GHWCJUUQVLXDCS-VXGBXAGGSA-N	316.402	-1.615	0	40	DAAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)Cn2cccn2)C1	257273987	NJBKZSYBWNXQCK-GFCCVEGCSA-N	307.354	-1.064	0	40	DAAB	
CN(C)c1nc(CNS(C)(=O)=O)nc(N2CCOCC2)n1	575606325	NTNDBOIREOMRJO-UHFFFAOYSA-N	316.387	-1.177	0	40	DAAB	
CC(=O)N1CCN(CC(=O)N2CCOCC2)C[C@H](C(N)=O)C1	257266012	MBFQNVZTENUHMN-LBPRGKRZSA-N	312.370	-1.889	0	40	DAAB	
COCn1cnc2c(ccn2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	4946449	FTLQKJWPZWJKIO-WTBMIXGQSA-N	311.294	-1.587	0	40	DAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1Br	4015713	AGFIRQJZCNVMCW-SKHQTKALSA-N	323.099	-2.089	0	40	DAAB	
CS(=O)(=O)NC[C@]1(O)CN(C(=O)C2CCOCC2)C[C@H]1O	257227227	FOEQJQCNBXLRGL-PWSUYJOCSA-N	322.383	-2.104	0	40	DAAB	
COCC(=O)NC[C@@]1(O)COCCN(C(=O)c2ncc[nH]2)C1	257269270	MPHCCQNTIAQNBK-ZDUSSCGKSA-N	312.326	-1.624	0	40	DAAB	
NNS(=O)(=O)c1ccc(Cl)c(S(=O)(=O)NN)c1	1724573	SGAFLWBJMFLSOM-UHFFFAOYSA-N	300.749	-1.356	0	40	DAAB	
CSc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4983186	ZLSIRPOPTWVEOT-HUEBKHCJSA-N	313.339	-1.258	0	40	DAAB	
C[C@H]1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[C@H](C)CO1	40501436	CMSKDVCSKZGXHF-BDAKNGLRSA-N	310.354	-1.042	0	40	DAAB	
Nc1ccnc(N2CCN(C(=O)c3cn[nH]n3)C[C@H](O)C2)n1	97716764	YSDXKYSXYFIFKS-QMMMGPOBSA-N	304.314	-1.500	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@@H](O)CO	282227	FJSAFCFVLDATFF-SCSAIBSYSA-N	319.115	-1.461	0	40	DAAB	
Cc1c(C(=O)N(CCO)CCO)[n+]([O-])c2ccccc2[n+]1[O-]	1624235	QLYLMAYNIHOBRR-UHFFFAOYSA-N	307.306	-1.158	0	40	DAAB	
O=C(N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)OCc1ccccc1	5700056	FRTOTMQAWIIMKK-CLPYTZEMSA-N	313.306	-1.287	0	40	DAAB	
NC(=O)C(NC(=O)CCS(=O)(=O)C1CCCC1)C(N)=O	45063626	KJWGDQXVTAJXSC-UHFFFAOYSA-N	305.356	-1.811	0	40	DAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@@]1(CO)NN=C(c2ccccc2)S1	101508542	ZMFRZOKASUHFPF-ZPFDUUQYSA-N	314.363	-1.552	0	40	DAAB	
CN1C(=O)N(C)[C@@H](NC(=O)NCCO)[C@@H]1NC(=O)NCCO	6878846	ODUIJMZKKQBFPW-HTQZYQBOSA-N	318.334	-2.781	0	40	DAAB	
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(=O)n1	1736046	UOOOPKANIPLQPU-JPCMASIJSA-N	323.198	-2.446	0	40	DAAB	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	4499047	JADDQZYHOWSFJD-OUDXYJABSA-N	308.298	-1.836	0	40	DAAB	
COC(=O)CNc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	5461186	QMVMWICVWLSEBL-HCPDIIQCSA-N	315.282	-2.560	0	40	DAAB	
OC[C@H]1O[C@@H](NC(=S)Nc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	1505840598	DUOHEUBSHVSAOZ-RMPHRYRLSA-N	314.363	-1.227	0	40	DAAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCN1CCOCC1	13582032	CWBZRZHCILPDHT-UHFFFAOYSA-N	318.355	-2.018	0	40	DAAB	
CS(=O)(=O)N1CCC[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)C1	28223284	CHQGAPQAWMOZDT-VHSXEESVSA-N	324.424	-1.039	0	40	DAAB	
CC(=O)c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	49070875	AOXMCWFZPZRDPE-RKQHYHRCSA-N	314.290	-1.227	0	40	DAAB	biogenic,in-vitro
NC[C@@H]1O[C@H](C(=O)NCCc2ccncc2)[C@H](O)[C@H](O)[C@H]1O	585285495	KGGNHBOZPPMWKD-YYHQMBLXSA-N	311.338	-2.451	0	40	DAAB	
C[C@H](N)C(=O)N1CCOCCN(C(=O)[C@H](C)N)CCOCC1	4718919	GHWCJUUQVLXDCS-RYUDHWBXSA-N	316.402	-1.615	0	40	DAAB	
O=C(Nc1ccc(Cl)cc1)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411601	HTOGFTWODSCTMF-CHWFTXMASA-N	305.714	-1.286	0	40	DAAB	
O=c1[nH]cnc2c1[nH]c(=S)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	9209175	NSOSGFJJXFKRDG-HAVMAKPUSA-N	300.296	-1.606	0	40	DAAB	
CN(CC1CCN(CC(N)=O)CC1)[C@@H]1COC[C@@H](O)[C@H]1O	585290867	IITVZTYLCUFBHA-BZPMIXESSA-N	301.387	-1.764	0	40	DAAB	
CC1=NN(CC(N)=O)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1	5147970	MJFUBVGJHUVIER-UHFFFAOYSA-N	305.298	-1.885	0	40	DAAB	
C[C@]1(O)O[C@@H]2[C@H]3[C@H]4[C@H]5[C@@H]6[C@@H](O)[C@H]7O[C@@](C)(O)[C@]([C@H]4[C@H]2O)([C@@H]57)[C@]631	104290388	FDPKFQDWNVHQFS-UCAUDRIMSA-N	308.330	-1.339	0	40	DAAB	
Cc1cc(C)n(C[C@H](C)CNC(=O)NC(C(N)=O)C(N)=O)n1	48449630	PRISIVFITSLNEZ-SSDOTTSWSA-N	310.358	-1.226	0	40	DAAB	
CCOC(=O)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)C(=O)C1	217358686	PDFSEXBMGJVTOE-IUCAKERBSA-N	306.340	-1.555	0	40	DAAB	
CN(C)C[C@]1(O)CCN(C(=O)CCCN2C(=O)CNC2=O)C1	257261439	LHHKXYLDBJKIKW-CQSZACIVSA-N	312.370	-1.157	0	40	DAAB	
CNCC(=O)N1CCOC[C@@](O)(CNC(=O)c2cnccn2)C1	257284182	PBOKFJHNNZEJPH-CQSZACIVSA-N	323.353	-1.984	0	40	DAAB	
CO[C@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2cncnc21	4726405	QXQPCKINPXMXKS-APWOSFEXSA-N	314.298	-2.593	0	40	DAAB	
NC(=O)CN1CCCN(C(=O)Nc2cnn(CC(N)=O)c2)CC1	56501080	KPIQYTMTHHXIRK-UHFFFAOYSA-N	323.357	-1.607	0	40	DAAB	
Cc1n[nH]c(NCCN2CCN(S(C)(=O)=O)CC2)nc1=O	72260044	BOXXVNZVDZQFQC-UHFFFAOYSA-N	316.387	-1.538	0	40	DAAB	
CNCC(=O)N1CCOC[C@@](O)(CNC(=O)c2ccccn2)C1	257249492	JIPVNWOGRLQHGH-OAHLLOKOSA-N	322.365	-1.379	0	40	DAAB	
Cn1c(N)c(C(=O)CSc2nccc(=O)[nH]2)c(=O)n(C)c1=O	6995398	ITQADQCDOYLDKN-UHFFFAOYSA-N	323.334	-1.276	0	40	DAAB	
Cn1c(NCC(=O)N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C	53555849	GZMGVZMBVAGLTM-UHFFFAOYSA-N	306.326	-1.005	0	40	DAAB	
COC(=O)/C=c1\sc2n(c1=O)CN(C[C@@H]1CCCO1)CN=2	19899411	BWWSNSYFWWJPJO-QFQXNISHSA-N	311.363	-1.108	0	40	DAAB	
Nc1ccn([C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)O[C@@H]32)c(=O)n1	4521348	NMPZCCZXCOMSDQ-VXUIKNBNSA-N	305.183	-1.400	0	40	DAAB	biogenic,in-vitro
CNC(=O)CN1CCOC[C@](O)(CNC(=O)c2ccccn2)C1	257332703	XYIGZKJOOAEWBW-HNNXBMFYSA-N	322.365	-1.379	0	40	DAAB	
CS(=O)(=O)N1CCN(C(=O)[C@@H]2CCCN(C(N)=O)C2)CC1	54480542	MREUHIOANPHCLV-SNVBAGLBSA-N	318.399	-1.119	0	40	DAAB	
C[C@]1(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@H]32)CCS(=O)(=O)C1	242495524	GHQQNJDMPOEFNX-MRTMQBJTSA-N	324.449	-1.081	0	40	DAAB	
OC[C@@H]1O[C@@H](n2cnc3nc(=S)[nH]c(O)c32)[C@H](O)[C@@H]1O	4879164	XZRCDMOVOPVOFF-HAVMAKPUSA-N	300.296	-1.194	0	40	DAAB	
NC(=O)c1csc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)n1	5706915	SMZZINFAYZDCIH-FIJBBSBCSA-N	305.312	-2.546	0	40	DAAB	
O=C(c1cnc(O)nc1O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257212887	CFIUYYHUQIBVPK-NXEZZACHSA-N	310.310	-1.595	0	40	DAAB	
C[C@H](O)Cn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	4318057	ZAKAKDCSJKEWNM-VIFPVBQESA-N	322.369	-1.444	0	40	DAAB	
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(Cl)c(=O)[nH]1	5544940	JKOGHSYGGIVPJV-UUOKFMHZSA-N	323.758	-1.004	0	40	DAAB	
Nc1ccccc1C(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	12664264	YPZRJRIKRNDDPO-WHOHXGKFSA-N	301.295	-2.139	0	40	DAAB	
CS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCCCNC2=O)CC1	44968146	WWGJMXXXEXFYOM-SNVBAGLBSA-N	318.399	-1.058	0	40	DAAB	
CC(C)N(CC(N)=O)CC(=O)NC[C@H]1CCS(=O)(=O)C1	48559036	CDHNOGPLMSHTIR-SNVBAGLBSA-N	305.400	-1.267	0	40	DAAB	
CC(=O)NC[C@]1(O)CN(C(=O)c2cnn3cccnc23)C[C@H]1O	257254532	KDNCRLBCLCSDSG-RISCZKNCSA-N	319.321	-1.587	0	40	DAAB	
CC(=O)O[C@@H](C(=O)O)[C@@H](OC(C)=O)C(=O)N1CCOCC1	2296677	YEAUHQCKPANKDM-NXEZZACHSA-N	303.267	-1.207	0	40	DAAB	
O=C(Nc1ccc(Cl)cc1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	5411603	HTOGFTWODSCTMF-ZNSHCXBVSA-N	305.714	-1.286	0	40	DAAB	
CCOC(=O)C[C@@H](NC(=O)[C@H](N)CC(=O)O)C(=O)OCC	1709630	WHWJYXCEFPWNML-HTQZYQBOSA-N	304.299	-1.211	0	40	DAAB	
Cn1c(N)c(C(=O)COC(=O)[C@@H]2CCC(=O)N2)c(=O)n(C)c1=O	3248522	RVPNUDFZHXWNLN-LURJTMIESA-N	324.293	-2.329	0	40	DAAB	
Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	3869483	IERHLVCPSMICTF-VXUIKNBNSA-N	323.198	-2.446	0	40	DAAB	
CN1CCC(N2CC3(C2)C(=O)N(C)C(=O)[C@@H]2C[C@@H](O)CN23)CC1	225385700	QZBWQKHJVVPUEE-OLZOCXBDSA-N	322.409	-1.431	0	40	DAAB	biogenic,in-vitro
CC(=O)N1CCN(C[C@@H]2OC[C@H](NS(C)(=O)=O)[C@H]2O)CC1	514289101	OPSLSYXJINTRHX-SDDRHHMPSA-N	321.399	-2.172	0	40	DAAB	biogenic,in-vitro
CN1C2(CCC2)COC[C@@]1(CO)CNS(=O)(=O)C1COC1	528480508	FJSRMJABZAOYGQ-ZDUSSCGKSA-N	320.411	-1.080	0	40	DAAB	
Cn1cnc2c1c(=O)n(CC(=O)Nc1nncs1)c(=O)n2C	21213691	UAJUKBNMBQRSTQ-UHFFFAOYSA-N	321.322	-1.076	0	40	DAAB	
CN(C)CCN1C[C@@H]2CN(C(=O)c3ncn(C)n3)C[C@@H]2C1=O	585107293	JRFLIUXEFFIOGP-MNOVXSKESA-N	306.370	-1.093	0	40	DAAB	
Cc1ccc(S(=O)(=O)[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4428766	OODQSDHOXCSGOM-CLPYTZEMSA-N	318.347	-1.431	0	40	DAAB	
O=C(Cn1[nH]c(=O)ccc1=O)N1CCN(c2ncccn2)CC1	40457407	PDOLXGJGYQXVEF-UHFFFAOYSA-N	316.321	-1.325	0	40	DAAB	
CC(=O)[C@]1(OBr)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	87492875	YOXFXGFLMQGRHZ-DWOUCZDBSA-N	301.089	-1.928	0	40	DAAB	
O=[N+]([O-])OC[C@@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]	8101082	SNFOERUNNSHUGP-QWWZWVQMSA-N	302.108	-1.443	0	40	DAAB	world
NC(=O)C(NC(=O)CCc1nc(-c2ccncc2)no1)C(N)=O	22877600	YCLBZZRNOMEYAH-UHFFFAOYSA-N	318.293	-1.480	0	40	DAAB	
C[C@H]1CO[C@H]2[C@@H](O1)N(S(C)(=O)=O)CCN2S(C)(=O)=O	4832849	HTVSDNWXVHSLHV-XHNCKOQMSA-N	314.385	-1.389	0	40	DAAB	
NCC(=O)N1CCOCCOCCOCCOCCOCC1	6904628	SDKJZKDFMGXWJG-UHFFFAOYSA-N	320.386	-1.130	0	40	DAAB	
CN1CCN(c2nc3c(=O)[nH]cnc3n2C[C@@H](O)CO)CC1	6564874	FJNVGMNGKSWXNQ-SECBINFHSA-N	308.342	-1.775	0	40	DAAB	
Cc1nn(C)cc1[C@H]1[C@@H](C(N)=O)C(=O)C[C@@](C)(O)[C@@H]1C(N)=O	13960859	OCRAYLKMRNXYLM-AYGWYOGXSA-N	308.338	-1.261	0	40	DAAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1c1nc(O)c2nc[nH]c2n1	575424742	WPLHFNQHKZJWHT-RFZPGFLSSA-N	310.295	-1.246	0	40	DAAB	
CSc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4783560	SQLCLIXUUBBOOP-HUEBKHCJSA-N	313.339	-1.258	0	40	DAAB	
Cn1c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2[nH]c(N)nc(=O)c21	16929008	HPKQEMIXSLRGJU-FULWYAMNSA-N	313.270	-3.383	0	40	DAAB	
O=C(Cn1cc(CO)nn1)N1CC[C@@](O)(CN2CCCC2)C1	257240826	HVIKNIWHIPPRFU-CQSZACIVSA-N	309.370	-1.170	0	40	DAAB	
C[C@H]1CNCCN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	54371703	SZMSAJLFLNCTBZ-QMMMGPOBSA-N	302.356	-1.934	0	40	DAAB	
NC(=O)C[C@@H](N)C(=O)NC[C@@H]1OCC(=O)N[C@@H]1c1ccccc1	585283780	DPJOJDUFULQYSV-UHIISALHSA-N	320.349	-1.438	0	40	DAAB	
O=S1(=O)CC[C@H](N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)C1	4227011	RWIWVPSAAGHZNG-FXQIFTODSA-N	310.422	-1.471	0	40	DAAB	
CNC(=O)NC(=O)[C@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	6033804	DCKVVEDBYULTFB-LURJTMIESA-N	308.298	-1.550	0	40	DAAB	
O=c1nc(N2CCOCC2)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	85408905	LEFWDKOHIIIMGP-HJQYOEGKSA-N	313.310	-2.309	0	40	DAAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)c3ncccn3)C2)CN1C	247961246	DXMQZYYATHOJFF-JTQLQIEISA-N	305.338	-1.252	0	40	DAAB	
CN(C)C(=O)CN1C[C@@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@@H]2C1=O	1565547659	VSQGJKNWSUNSAZ-ZXPJVPCYSA-N	321.377	-1.116	0	40	DAAB	
COC(=O)CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	117222	WDLIENJGFIRXFT-UHFFFAOYSA-N	309.282	-2.277	0	40	DAAB	biogenic
NC1=N[C@](O)(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1	214084625	CYDWUXHXQWOUKH-AXOHPNNASA-N	319.705	-2.424	0	40	DAAB	
CS(=O)(=O)NC[C@]1(O)CN(C(=O)c2cc[nH]n2)C[C@H]1O	257221712	DQFUEQBHZGNBRI-SCZZXKLOSA-N	304.328	-2.493	0	40	DAAB	
O=C(OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccccc1O	12861129	DTKRGJZNRMIPRF-YFKTTZPYSA-N	302.279	-2.015	0	40	DAAB	biogenic
CC(=O)N1CC2(C1)CS(=O)(=O)[C@@H](CN1CCOCC1)CO2	2332243287	XXWVPRIEJYHDBD-LBPRGKRZSA-N	318.395	-1.267	0	40	DAAB	
CCOC(=O)NC(=O)c1cn(N2CCOCC2)c(=O)[nH]c1=O	1397126	AUNLKLQGWAWTGM-UHFFFAOYSA-N	312.282	-1.609	0	40	DAAB	
OC[C@@H]1O[C@H](Sc2ncnc3[nH]cnc23)[C@H](O)[C@H](O)[C@@H]1O	5613346	NHEYDIBIIVVJLP-JKHDZATESA-N	314.323	-1.755	0	40	DAAB	
C[C@@H](C(=O)N1CCOCC1)n1cnc2c1c(=O)n(C)c(=O)n2C	21984180	WKVXBRSXFPNUOS-VIFPVBQESA-N	321.337	-1.147	0	40	DAAB	
Cc1n[nH]c(C(=O)NC(C(N)=O)C(N)=O)c1Br	65491898	PVRNVMGBWSWTHW-UHFFFAOYSA-N	304.104	-1.450	0	40	DAAB	
CC(=O)N1CCN(C(=O)CN2CCO[C@@H](CN(C)C)C2)CC1	69814749	AZXFUGCMMWOSQW-AWEZNQCLSA-N	312.414	-1.061	0	40	DAAB	
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O	1731788	HFKJBCPRWWGPEY-BQBZGAKWSA-N	303.319	-1.989	0	40	DAAB	endogenous,in-man
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17353548	KZELNMSPWPFAEB-AJFJRRQVSA-N	315.311	-2.024	0	40	DAAB	biogenic
CNC(=O)[C@H]1CN(C)CCN(C(=O)CNS(C)(=O)=O)C1	257257852	KRIWUBMBNPHCCU-VIFPVBQESA-N	306.388	-2.328	0	40	DAAB	
O=C(O)CN1CCOC[C@@](O)(CNC(=O)c2cnccn2)C1	257327770	XCPYOKYGVFOYNN-CYBMUJFWSA-N	310.310	-1.646	0	40	DAAB	
CCNC(=O)NC(=O)[C@H](C)N1CCN(S(C)(=O)=O)CC1	24508276	CVYLGEHOWCCUIL-VIFPVBQESA-N	306.388	-1.202	0	40	DAAB	
CNC(=O)NC(=O)[C@@H](C)N1CCC(NS(C)(=O)=O)CC1	40477843	BFUVXCXORCPVPQ-MRVPVSSYSA-N	306.388	-1.156	0	40	DAAB	
NC(=O)[C@@H]1CCN(C(=O)c2cnc3nc(O)[nH]c(=O)c3c2)C1	53894914	ICODGDFEFSZSAP-ZCFIWIBFSA-N	303.278	-1.029	0	40	DAAB	
O=CNCCNCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	217401110	IMGYXHYHJCAIAZ-SECBINFHSA-N	313.401	-2.572	0	40	DAAB	
O=C1CO[C@H](CN2CCN(S(=O)(=O)C3CC3)CC2)CN1	2086848015	OLNHXNFHPKRBLZ-JTQLQIEISA-N	303.384	-1.389	0	40	DAAB	
Cn1c(=O)[nH]c2ccc(S(=O)(=O)NCC(=O)O)cc2c1=O	40546444	SDMDBBALRIQPII-UHFFFAOYSA-N	313.291	-1.410	0	40	DAAB	
CS(=O)(=O)Oc1nn2c(OS(C)(=O)=O)nnc2s1	4974992	AIWBXQKBRGZUIA-UHFFFAOYSA-N	314.326	-1.137	0	40	DAAB	
NC(=O)CNc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	34838295	ONRDINHQRIKCDK-XCBZGROMSA-N	301.259	-3.853	0	40	DAAB	biogenic
COc1cccc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	39026913	MTHKUYBZPRWHDL-DIACKHNESA-N	316.306	-1.118	0	40	DAAB	
Cn1cc(/C=C/C(=O)N2CC[C@@H](C(N)=O)C2)c(=O)n(C)c1=O	41129220	KYXIVINHELSOGO-CDAZIORVSA-N	306.322	-1.569	0	40	DAAB	
CS(=O)(=O)N1CCC[C@H](NC(=O)C[C@@H]2NC(=O)NC2=O)C1	108483286	WDTDLAYRPOBJDZ-YUMQZZPRSA-N	318.355	-1.875	0	40	DAAB	
CS(=O)(=O)NCC(=O)N1CC[C@H](O)[C@@H](n2ccnc2)CC1	257272129	NBEVQWASBVSLJK-QWRGUYRKSA-N	316.383	-1.043	0	40	DAAB	
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1CCCN1CCOCC1	40166514	JALHMFJRBRYZEN-QWRGUYRKSA-N	303.384	-1.101	0	40	DAAB	
CS(=O)(=O)NCC(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257235238	GWZYRMPHRDNTHV-GFCCVEGCSA-N	321.399	-2.169	0	40	DAAB	
CN1C(=O)[C@H]2[C@H](N=C(NCCN3CCOCC3)N2C)N(C)C1=O	6792375	JQHQRRPEANZWAX-GHMZBOCLSA-N	324.385	-1.572	0	40	DAAB	
Cn1nnnc1SCC(=O)c1c(N)n(C2CC2)c(=O)[nH]c1=O	9712263	FRFUMVYZHRXKTO-UHFFFAOYSA-N	323.338	-1.048	0	40	DAAB	
C[C@H]1[C@H](N2CCOCC2)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@]21O	19228666	QHHPNWHXZRWHCV-ZEGGKSINSA-N	310.310	-1.299	0	40	DAAB	
O=C(Cn1cnnn1)NC[C@@H]1CCN(CCN2CCOCC2)C1	48325719	IRKNRSXHLNXVBN-ZDUSSCGKSA-N	323.401	-1.557	0	40	DAAB	
Cn1c(=O)c2c(ncn2C[C@]2(O)CCNC[C@H]2O)n(C)c1=O	585263032	WBEPYXHPQPQLTQ-AMIZOPFISA-N	309.326	-2.481	0	40	DAAB	
O=C(NC[C@H](O)c1ccccc1)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12407135	QWYDTXRIWQJPHK-JTQLQIEISA-N	318.289	-1.149	0	40	DAAB	
CN1CCO[C@](C)(C(=O)N2CCN(S(C)(=O)=O)CC2)C1	257246520	IUMAAIAFNGVDRE-LBPRGKRZSA-N	305.400	-1.189	0	40	DAAB	
OC[C@@H]1O[C@H](n2cnc3nc(=S)[nH]c(O)c32)[C@H](O)[C@@H]1O	4879158	XZRCDMOVOPVOFF-PXMDKTAGSA-N	300.296	-1.194	0	40	DAAB	
CN1CCN([C@@H]2CN(C(=O)c3cncnc3O)C[C@H]2O)CC1	257339404	ZBOGOSROOCSORF-VXGBXAGGSA-N	307.354	-1.385	0	40	DAAB	
Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(N)(N)=O)O2)c(=O)[nH]c1=O	5493430	GGXNNWRBOBCCJD-CSMHCCOUSA-N	320.242	-1.464	0	40	DAAB	
O=C1[C@@H]2C3C=CC([C@H]2C(=O)N1CO)[C@H]1C(=O)N(CO)C(=O)[C@H]31	17141514	QSVYAVFXEIKNMM-LRWGHTQZSA-N	306.274	-2.096	0	40	DAAB	
COCCN1CCN(S(C)(=O)=O)C[C@H](C(=O)N(C)C)C1	257319336	VRYCHTYXYYHMSG-LLVKDONJSA-N	307.416	-1.086	0	40	DAAB	
CN(Cc1cc(=O)n(C)c(=O)n1C)[C@H]1CCS(=O)(=O)C1	56635556	OEERUWFTNCXKOE-VIFPVBQESA-N	301.368	-1.297	0	40	DAAB	
CC(=O)N1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C)CC1	257241721	HZIGYOAUPHGWRS-UHFFFAOYSA-N	320.353	-1.361	0	40	DAAB	
CC(=O)N1CCN(C(=O)CN2CCO[C@H](CN(C)C)C2)CC1	69814746	AZXFUGCMMWOSQW-CQSZACIVSA-N	312.414	-1.061	0	40	DAAB	
O=C(Nc1cccc(NC(=O)c2nnn[nH]2)n1)c1nnn[nH]1	1583585	AJTFKMIYTBCMHT-UHFFFAOYSA-N	301.230	-1.388	0	40	DAAB	
CC1(C)[C@]2(O)[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@]12O	38605842	FRWOPYAMODVVFW-IFSIBKCXSA-N	307.310	-1.200	0	40	DAAB	
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)C[C@](O)(C(=O)O)C[C@H]1O	13409651	MVRBVXKQSYKAGV-FDBSGGBOSA-N	307.299	-3.208	0	40	DAAB	
O=C(O)[C@@H](CC(=O)N1CCOCC1)NCCN1CCOCC1	24148177	JGPDHWBTIOZEBH-GFCCVEGCSA-N	315.370	-1.390	0	40	DAAB	
Nc1nc(Cl)nc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	4976488	DSBXPCZHPGLLES-BDXYJKHTSA-N	301.690	-1.327	0	40	DAAB	
CS(=O)(=O)N1CCCN(Cc2nc(N)nc(N)n2)CC1	30694290	FWVYGYQZADVEEZ-UHFFFAOYSA-N	301.376	-1.497	0	40	DAAB	
Cn1c(=O)ccn(CC(=O)NCc2ccc(C(N)=O)cc2)c1=O	44918029	HSGURTFPWWIFNE-UHFFFAOYSA-N	316.317	-1.038	0	40	DAAB	
CO[C@@H]1COC[C@@H](N(C)C(=O)C2CN(S(C)(=O)=O)C2)[C@@H]1O	585286297	KGXFIAUKUCBGHW-MXWKQRLJSA-N	322.383	-1.889	0	40	DAAB	
CN(C)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	15220418	ASFQZUKBYFITHP-ICQCTTRCSA-N	310.314	-1.914	0	40	DAAB	biogenic
CC(=O)N1CCN(CCNS(=O)(=O)c2cnn(C)c2)CC1	58561321	NQTVYYNPOIMHOY-UHFFFAOYSA-N	315.399	-1.138	0	40	DAAB	
O=C(/C=C/c1ccccc1)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	105377644	WAFHLLSBJPHRRK-SAWLNYFJSA-N	312.318	-1.321	0	40	DAAB	
NS(=O)(=O)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	6045259	XBNGZUVQEDZWQC-VLEAKVRGSA-N	304.324	-1.815	0	40	DAAB	
Cn1c(=O)c2[nH]c(CN3CCN(CCO)CC3)nc2n(C)c1=O	20026461	NRFBVWGAMBIFCR-UHFFFAOYSA-N	322.369	-1.930	0	40	DAAB	
Cc1ccc(=O)n(CC(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)n1	257220936	DMWIYWGINDJJEP-CHWSQXEVSA-N	322.365	-1.544	0	40	DAAB	
NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]3[C@H]2O)c1N	33650194	QQDWJBYNAORJHB-FJFJXFQQSA-N	320.198	-1.662	0	40	DAAB	
O=C(/C=C/c1ccccc1)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4082804	WAFHLLSBJPHRRK-WVHCOPIXSA-N	312.318	-1.321	0	40	DAAB	
CCNC(=O)[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	5139686	JADDQZYHOWSFJD-MEUQOTJWSA-N	308.298	-1.836	0	40	DAAB	
O=c1ccn2cnc3c(ncn3[C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	5765618	FABPIPZLUAHCLZ-WRFAVKNTSA-N	319.277	-1.949	0	40	DAAB	
CN(CC(=O)N1CCN([C@H]2CCC[C@H]2O)CC1)S(C)(=O)=O	107351295	HTNJVEOELMTDMK-NWDGAFQWSA-N	319.427	-1.065	0	40	DAAB	
Nc1ncnc2c1nc(Cl)n2[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	584567047	MHDPPLULTMGBSI-BZKDHIKHSA-N	301.690	-1.327	0	40	DAAB	
CCOC(=O)CNC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O	1725820	AFBMFDUMVALZAP-NXEZZACHSA-N	319.266	-1.386	0	40	DAAB	
CSc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4983183	ZLSIRPOPTWVEOT-WDHZHIADSA-N	313.339	-1.258	0	40	DAAB	
O=S(=O)(Cc1ccccc1)N[C@H]1[C@@H](O)OC[C@@H](O)[C@H]1O	4897572	UDPVEKRRGBXJQU-KKOKHZNYSA-N	303.336	-1.455	0	40	DAAB	
CC(=O)[C@H]1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O	104273880	FGUAFNVMMMFYJC-VIFPVBQESA-N	310.287	-1.019	0	40	DAAB	
Nc1nc(Cl)c2ncn(O[C@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2n1	1772490883	SBGOAPGWVMQFTM-UUOKFMHZSA-N	317.689	-2.071	0	40	DAAB	
O=C(O)COCCOC(=O)CCCNC(=O)COCCO	2060999797	NNYQNJWMEDBZAS-UHFFFAOYSA-N	307.299	-1.464	0	40	DAAB	
N=c1nc(O)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(N)[nH]1	2061001010	KGNGTSCIQCLKEH-RTUYJWFOSA-N	304.259	-3.644	0	40	DAAB	
CC([C@H](C(=O)O)S(=O)(=O)O)[C@H](C(=O)O)S(=O)(=O)O	1764599	PASYXLKCISNSQW-QWWZWVQMSA-N	306.270	-1.696	0	40	DAAB	
CC(=O)N[C@H]1[C@@H](SC[C@@H](O)CN)O[C@H](CO)[C@@H](O)[C@@H]1O	4027791	SZAGVDILPFHNPM-FHMMKVKMSA-N	310.372	-3.017	0	40	DAAB	biogenic
Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCOCCO	12547737	TWBHVGIQRCKCBD-UHFFFAOYSA-N	307.310	-1.007	0	40	DAAB	
CCCNC(=O)NC(=O)CN1CCNC(=O)[C@H]1CC(=O)OC	21842295	IRTJEJNQEUVAQM-SECBINFHSA-N	314.342	-1.414	0	40	DAAB	
CCCS(=O)(=O)N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O	1534639799	FQMILLINIXYVCJ-SDDRHHMPSA-N	308.400	-1.224	0	40	DAAB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)O[C@H]32)c(=O)[nH]1	3650321	HWDMHJDYMFRXOX-MLQRGLMKSA-N	306.167	-1.689	0	40	DAAB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	4823971	RMIAANGDAQJRIT-NNXMZFEESA-N	309.282	-1.409	0	40	DAAB	in-vitro
Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCN	20281568	KZBNVXBIDOKTSV-UHFFFAOYSA-N	316.383	-1.266	0	40	DAAB	in-vitro
CCn1c(=O)c2c(nc3n2CC(C)=NN3CC(N)=O)n(C)c1=O	10329105	NTWZVZQKNVXJTI-UHFFFAOYSA-N	319.325	-1.402	0	40	DAAB	
Cc1nn(C)cc1C(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1	257263788	LRLNILNVHUYRRV-NXEZZACHSA-N	302.356	-1.537	0	40	DAAB	
CCS(=O)(=O)N1CCC2(CC1)C(=O)N(CCO)CCN2C	96077157	ICWFZKWDOAENMS-UHFFFAOYSA-N	319.427	-1.063	0	40	DAAB	
CC(=O)N1C[C@H](NC(=O)CCc2ccnn2C)[C@H](C(N)=O)C1	257201357	AHIKIBVLGLMGPZ-NEPJUHHUSA-N	307.354	-1.199	0	40	DAAB	
CC(=O)[C@@H](O)CC(=O)[C@H](O)CC(=O)[C@H](O)N1C(=O)C=CC1=O	5432826	OBEGYMUIKZXMPN-HBSDOPKDSA-N	313.262	-2.541	0	40	DAAB	
O=C1CN(C(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2)C(=O)CN1	1643056	CEIVBWRYMQRQJR-VHSXEESVSA-N	308.338	-1.786	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N3CC[C@H](C(N)=O)C3)nc21	53894173	IXYYLTXUFQVCKN-ZETCQYMHSA-N	317.305	-1.431	0	40	DAAB	
COCC(=O)N[C@H]1CO[C@@H](CN2CCN(C(C)=O)CC2)[C@@H]1O	514289426	SZYWJTUTNHNMDT-SGMGOOAPSA-N	315.370	-1.959	0	40	DAAB	biogenic,in-vitro
C[C@@H](C(=O)N1CCN(CC(N)=O)C(=O)C1)N1CCSCC1	560503484	DDODACSCBUWESO-JTQLQIEISA-N	314.411	-1.420	0	40	DAAB	
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(N)c(=O)n1C	5812888	YHJJABWUPHGAQK-HCWSKCQFSA-N	318.355	-2.065	0	40	DAAB	
CCOC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)C(=O)C1	217358607	PDFSEXBMGJVTOE-BDAKNGLRSA-N	306.340	-1.555	0	40	DAAB	
CCOC(=O)CNC(=O)Cn1cnc2c(nnn2CC)c1=O	13531490	FEIUROUYNUAZTC-UHFFFAOYSA-N	308.298	-1.313	0	40	DAAB	
Cn1c(=O)c2c(ncn2CC(=O)NC[C@@H]2CCCO2)n(C)c1=O	535091	KMJTYYPGNOYZNA-VIFPVBQESA-N	321.337	-1.271	0	40	DAAB	
CSc1nc(N)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4783558	SQLCLIXUUBBOOP-WDHZHIADSA-N	313.339	-1.258	0	40	DAAB	
NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@@H]2O)c1N	255997527	QQDWJBYNAORJHB-FTWQFJAYSA-N	320.198	-1.662	0	40	DAAB	
NC(=O)CNc1cnn([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	11866639	ONRDINHQRIKCDK-DIXYWQQQSA-N	301.259	-3.853	0	40	DAAB	
Cn1c(=O)c2c(ncn2CC(=O)NC[C@H]2CCCO2)n(C)c1=O	535090	KMJTYYPGNOYZNA-SECBINFHSA-N	321.337	-1.271	0	40	DAAB	
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CC(N)=O	4370673	BNUPLBMHBZZYIH-UHFFFAOYSA-N	304.310	-1.211	0	40	DAAB	
OC[C@@H]1O[C@H](O)[C@H](NC(=S)Nc2ccccc2)[C@@H](O)[C@@H]1O	4825159	QUWRDADAMWIXMD-KQSJRHEJSA-N	314.363	-1.227	0	40	DAAB	
CO[C@@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2cncnc21	4726402	QXQPCKINPXMXKS-CDPPZIPSSA-N	314.298	-2.593	0	40	DAAB	
O=C(O)CNC(=O)CNC(=O)Cn1nc2c(cc1=O)CCCC2	49544670	YXNMQTMGTDQXGX-UHFFFAOYSA-N	322.321	-1.561	0	40	DAAB	
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@H](O)OC[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	77292979	XSXQXHMPBBNYRD-LFUNFORLSA-N	312.271	-4.758	0	40	DAAB	in-vitro
C[C@H](O)CN1CCN(C(=O)CN2CCCS2(=O)=O)CC1	84638263	DQOGTJQAHSVTAJ-NSHDSACASA-N	305.400	-1.453	0	40	DAAB	
CC(=O)N1CCN(C[C@@H]2OC[C@H](NC(=O)C3CC3)[C@H]2O)CC1	514289598	WEDVNLAOKHFSJE-MELADBBJSA-N	311.382	-1.195	0	40	DAAB	biogenic,in-vitro
Cn1c(=O)c2cc(C(=O)N3CCNC(=O)C3)cnc2n(C)c1=O	29558428	FDBWHWBWGPVZPS-UHFFFAOYSA-N	317.305	-1.796	0	40	DAAB	
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)n1C	5759791	MDFGTYFTCAMIHJ-KBHCAIDQSA-N	303.340	-1.647	0	40	DAAB	
CC(=O)[C@@H]1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O	104273874	FGUAFNVMMMFYJC-SECBINFHSA-N	310.287	-1.019	0	40	DAAB	
Cn1ccnc1CN[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cncn2)[C@H]1O	1534639846	KYYWAXLGJQUBIZ-ZGYLKHSLSA-N	306.326	-1.173	0	40	DAAB	
N=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@@H](COP(=O)(O)O)[C@H]1O	1569992314	RFDMQLYQQYSJMZ-IHBLQFBFSA-N	305.183	-1.509	0	40	DAAB	
O=S1(=O)CC[C@H](N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)C1	4227009	RWIWVPSAAGHZNG-BIIVOSGPSA-N	310.422	-1.471	0	40	DAAB	
Cn1c(=O)ccn(CC(=O)N[C@@H]2CCS(=O)(=O)C2)c1=O	32977483	VSZQGIIYFOBJQV-MRVPVSSYSA-N	301.324	-2.150	0	40	DAAB	
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[nH]1	5544759	BILFJOUETCPSRO-MELKFHRFSA-N	303.271	-3.010	0	40	DAAB	
O=C(O)CNc1nc(NCC(=O)O)nc(N2CCOCC2)n1	2316003	ORNNLKQXCUZNBW-UHFFFAOYSA-N	312.286	-1.299	0	40	DAAB	
COC(=O)CNc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	5461189	QMVMWICVWLSEBL-JADCEHMESA-N	315.282	-2.560	0	40	DAAB	
C[C@H]1CN(S(=O)(=O)N2CCN(CC(N)=O)CC2)C[C@H](C)O1	55292175	VPHVTEZVADZWLN-QWRGUYRKSA-N	320.415	-1.557	0	40	DAAB	
OC[C@@H]1O[C@H](O)[C@H](NC(=S)Nc2ccccc2)[C@H](O)[C@@H]1O	4825155	QUWRDADAMWIXMD-KNZXXDILSA-N	314.363	-1.227	0	40	DAAB	
COC(=O)/C=C(C(=O)OC)/C(C(=O)OC)=C1\NCCNC1=O	19819808	WDGLOWMYAMTXHD-IXWMQOLASA-N	312.278	-1.595	0	40	DAAB	
NC(=O)c1ncn([C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@H]3[C@H]2O)c1N	22047759	QQDWJBYNAORJHB-UUOKFMHZSA-N	320.198	-1.662	0	40	DAAB	in-vitro
NC(=O)COc1ccc(CNC(=O)CN2CCNC(=O)C2)cc1	51380312	ILYYGWRSIYPVNO-UHFFFAOYSA-N	320.349	-1.401	0	40	DAAB	
CCOC(=O)C[C@H](NC(=O)C[C@H](N)C(=O)O)C(=O)OCC	1709633	IRRORVYDQGKBDU-YUMQZZPRSA-N	304.299	-1.211	0	40	DAAB	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1Br	79718384	HRDXGYQCVPZEJE-FZGKIIIMSA-N	322.115	-1.801	0	40	DAAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1CCCN1CCOCC1	40166516	JALHMFJRBRYZEN-MNOVXSKESA-N	303.384	-1.101	0	40	DAAB	
CN(CC(=O)N[C@H]1CCCCNC1=O)[C@@H]1CCS(=O)(=O)C1	48302334	KIAMRNWIQZMVHZ-MNOVXSKESA-N	317.411	-1.110	0	40	DAAB	
Cn1ccnc1CN[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(CO)nn1	1549161414	KVGMZBXXBOGTAH-DMDPSCGWSA-N	308.342	-1.578	0	40	DAAB	
N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(N)=O	5208871	DQHBZVBDDZFIKP-IUCAKERBSA-N	301.395	-2.324	0	40	DAAB	
NC(=O)NC(=O)COC(=O)CNS(=O)(=O)c1ccccc1	7735347	DHBRVYBDGSZYKI-UHFFFAOYSA-N	315.307	-1.297	0	40	DAAB	
CCc1cc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)no1	257272255	NBRFCZBTPYSXGY-NXEZZACHSA-N	303.340	-1.029	0	40	DAAB	
O=C(c1cnco1)N1CC[C@@H](O)[C@@H](O)[C@H](N2CCOCC2)C1	257308510	TWYXDDBJEFANKQ-WZRBSPASSA-N	311.338	-1.057	0	40	DAAB	
Cn1ncc2c(NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ncnc21	4777698	FAENDINEVKCFCL-ZYUZMQFOSA-N	313.314	-2.789	0	40	DAAB	
N=C(S)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	6599502	DQUZJPOAKSPPHH-FOYZEKKQSA-N	311.323	-1.307	0	40	DAAB	
COC[C@H](O)CN1CCN(CC(=O)N2CCN(C)CC2)CC1	72405325	DQVQCLHEUIWJNT-CQSZACIVSA-N	314.430	-1.615	0	40	DAAB	
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	4823984	RMIAANGDAQJRIT-UKHPNBTGSA-N	309.282	-1.409	0	40	DAAB	
Nc1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	5809524	WODABQYEPQRZOS-KCDKBNATSA-N	324.186	-3.051	0	40	DAAB	
OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	82046958	GFZAAVRPJUGYBN-VCMGGFGISA-N	300.260	-5.778	0	40	DAAB	
COc1cc(C=O)ccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	3881802	LPRNQMUKVDHCFX-MBJXGIAVSA-N	314.290	-1.314	0	40	DAAB	biogenic
Cc1ccc(S(=O)(=O)[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	4428767	OODQSDHOXCSGOM-CKIKVBCHSA-N	318.347	-1.431	0	40	DAAB	
Nc1ncnc2c1c1cncnc1n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5390276	OPFZRLMDWPWDKM-DUWABBFASA-N	318.293	-1.432	0	40	DAAB	
CN(CN(CN(C[n+]1ccccc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	104167499	WFIHQXRLQSRLCQ-UHFFFAOYSA-N	316.254	-1.043	0	40	DAAB	
CC(=O)O[C@@]1(C(C)=O)O[C@@H](CO)[C@H](O)[C@@]1(OC(C)=O)C(C)=O	584577925	ICBHHYDYXAEEIT-CYDGBPFRSA-N	318.278	-1.522	0	40	DAAB	
CN(Cc1ccnc(N2CCOCC2)n1)[C@@H]1COC[C@@H](O)[C@H]1O	585291721	SJNIMPMULXWTMM-MCIONIFRSA-N	324.381	-1.134	0	40	DAAB	
O=C(Cn1cccnc1=O)N1CC[C@](O)(CN2CCOCC2)C1	257267427	MHGXQULBFCAXQN-HNNXBMFYSA-N	322.365	-1.461	0	40	DAAB	
CCS[C@H]([C@H](O)[C@H](O)[C@H](O)CO)n1ccc(=O)[nH]c1=O	5201355	JGRHVLNUBNJTHX-PEBGCTIMSA-N	306.340	-2.137	0	40	DAAB	
CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCOCC2)[C@H]1O	12484087	APMKAQZYCPDGHM-PZWNZHSQSA-N	301.343	-1.509	0	40	DAAB	biogenic,in-vitro
C[C@@H]1[C@@H](N2CCOCC2)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@@]21O	19322982	QHHPNWHXZRWHCV-JCOFBHIZSA-N	310.310	-1.299	0	40	DAAB	
CS(=O)(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(C2CC2)nn1	1549162811	WNAZHOKMNLRFEV-HBNTYKKESA-N	302.356	-1.167	0	40	DAAB	
CCN1CCC[C@@H]1CNC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12408295	IKYAMEFFSYOMCL-MRVPVSSYSA-N	309.326	-1.398	0	40	DAAB	
CS(=O)(=O)N1CCN(C(=O)c2ccc3nnnn3c2)CC1	79485839	HGXOQDKRUWUEON-UHFFFAOYSA-N	310.339	-1.158	0	40	DAAB	
CC(=O)N[C@@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O	1532591	SQVRNKJHWKZAKO-RUEXUQCSSA-N	309.271	-3.872	0	40	DAAB	
OC[C@@H]1O[C@@H](n2cnc3c(=S)nc(O)[nH]c32)[C@H](O)[C@@H]1O	4878032	NWYWQXDBECLBTR-HAVMAKPUSA-N	300.296	-1.194	0	40	DAAB	
N[C@@H](CCCCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	5113219	JNFQXAUVKUQSKQ-FBDQPXRJSA-N	310.347	-3.406	0	40	DAAB	
CN1CCN([C@@H]2CN(C(=O)CCn3cnnn3)C[C@H]2O)CC1	257221847	DQUGKNLXEFJIHZ-VXGBXAGGSA-N	309.374	-2.118	0	40	DAAB	
O=C1CO[C@@H](CN2CCN(S(=O)(=O)C3CC3)CC2)CN1	2086848016	OLNHXNFHPKRBLZ-SNVBAGLBSA-N	303.384	-1.389	0	40	DAAB	
CNC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4824755	CWBWQJFAAJKLPY-BUGNERGVSA-N	323.309	-2.015	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2C[C@@H](O)CO	5071882	IKXSYKAJYOYJAE-SECBINFHSA-N	323.353	-1.233	0	40	DAAB	
O=c1ccn([C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)O[C@@H]32)c(=O)[nH]1	8382217	HWDMHJDYMFRXOX-VXUIKNBNSA-N	306.167	-1.689	0	40	DAAB	
CCOC(=O)C[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OCC	1709632	WHWJYXCEFPWNML-JGVFFNPUSA-N	304.299	-1.211	0	40	DAAB	
CNC(=O)[C@H]1CN(C)CCN(S(=O)(=O)N2CCOCC2)C1	257240264	HSUBDPAWRXAXIR-NSHDSACASA-N	320.415	-1.827	0	40	DAAB	
Nc1ccn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CO)O2)c(=O)n1	13540919	FVSAHFFHPOLBLL-SHYZEUOFSA-N	307.199	-1.417	0	40	DAAB	
O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@H](CO[N+](=O)[O-])O[N+](=O)[O-]	8101083	SNFOERUNNSHUGP-IMJSIDKUSA-N	302.108	-1.443	0	40	DAAB	world
CCc1cc(=O)n(CCNC(=O)c2cc(=O)[nH]c(=O)[nH]2)cn1	86071705	NLPPEWCOTDXSER-UHFFFAOYSA-N	305.294	-1.388	0	40	DAAB	
COC[C@H]1CCS(=O)(=O)C12CN(S(=O)(=O)N(C)C)C2	247955695	OEZCLKRMFMLSDY-SECBINFHSA-N	312.413	-1.072	0	40	DAAB	
C[C@H](OC(=O)[C@H](CCCNC(=O)CO)NC(=O)CO)C(=O)O	248287438	GEQNZJFHVAEYKJ-YUMQZZPRSA-N	320.298	-2.632	0	40	DAAB	
NCCC(=O)N1CCOC[C@@](O)(CNC(=O)c2cnccn2)C1	257236808	HDVZRUXHMXCPCM-CQSZACIVSA-N	323.353	-1.855	0	40	DAAB	
CNC(=O)[C@@H]1CN(c2ncccn2)CCN(S(C)(=O)=O)C1	257304061	SJXOICKIKJMQEY-SNVBAGLBSA-N	313.383	-1.080	0	40	DAAB	
NC(=S)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5519765	DQUZJPOAKSPPHH-AJRXIIKVSA-N	311.323	-1.928	0	40	DAAB	
COc1nc(=O)cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]1	17175014	BILFJOUETCPSRO-WNCVEWTGSA-N	303.271	-3.010	0	40	DAAB	
CNC(=O)[C@H]1COC2(CN(C(=O)c3ccnnc3)C2)CN1C	585094417	HIGAMGFCYKMVSC-LLVKDONJSA-N	305.338	-1.252	0	40	DAAB	
Cc1nnc2n1C[C@H](NC(=O)CN(C)S(C)(=O)=O)CC2	97198077	VIRWPKLJMFSYNI-SECBINFHSA-N	301.372	-1.091	0	40	DAAB	
CS(=O)(=O)N1CCO[C@H]2CN(C(=O)[C@@H]3[C@H]4COC[C@H]43)C[C@H]21	1565544396	GQMRRROLDQFUOF-LVEVGFFFSA-N	316.379	-1.250	0	40	DAAB	
Cc1cn([C@@H]2C[C@H](NS(C)(=O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O	14943656	MLDWQMDNVAIVJS-YIZRAAEISA-N	319.339	-1.957	0	40	DAAB	
Cc1ccn(CCC(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)n1	257222601	DTYLSAAOFITVMR-GHMZBOCLSA-N	316.383	-1.297	0	40	DAAB	
Nc1nc(Cl)nc2c1ncn2[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	4976490	DSBXPCZHPGLLES-ICKFSKTQSA-N	301.690	-1.327	0	40	DAAB	
O=c1cc(O)[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2sccn12	5520673	XXNXNUITLCTFNR-VCDKAQMESA-O	301.300	-2.034	0	40	DAAB	
CN(C)C[C@@]1(O)CCN(C(=O)CN2CCN(CCO)CC2)C1	257218664	DEAHRZGEQNQVTN-HNNXBMFYSA-N	314.430	-1.879	0	40	DAAB	
CC(C)C[C@@H](NC(=O)CN)C(=O)NCC(=O)NCC(=O)O	4760501	OTEWWRBKGONZBW-MRVPVSSYSA-N	302.331	-2.207	0	40	DAAB	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	49051501	KWVHACHAQJFTLZ-UJPOAAIJSA-N	302.279	-1.421	0	40	DAAB	biogenic,in-vitro
COCCn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	4247370	RDPYRYOYKNMDHT-UHFFFAOYSA-N	308.342	-1.521	0	40	DAAB	
OC[C@@H]1O[C@H](Sc2ncnc3[nH]cnc23)[C@@H](O)[C@H](O)[C@@H]1O	5613348	NHEYDIBIIVVJLP-QYPVHALMSA-N	314.323	-1.755	0	40	DAAB	
N=C(N)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	4963007	CQVSGRBPWUXLOH-FMRNTLLBSA-N	309.282	-2.380	0	40	DAAB	
CC(=O)c1c(O)cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1O	37246001	VXNVOYRAYBBNPE-BQQXIIOZSA-N	314.290	-1.227	0	40	DAAB	
CS(=O)(=O)N1CCN(Cc2cncnc2)C[C@@H](C(N)=O)C1	257215045	COKDKCLHPCEEAP-LLVKDONJSA-N	313.383	-1.345	0	40	DAAB	
CCCN(C(=O)Cn1ccc(O)nc1=O)[C@@H]1CC(=O)N(C)C1=O	328668806	FKOSUHRXLSWCKI-SECBINFHSA-N	322.321	-1.055	0	40	DAAB	
Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	3869482	IERHLVCPSMICTF-UCVXFZOQSA-N	323.198	-2.446	0	40	DAAB	
O=C(Nc1ccc(Cl)cc1)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411597	HTOGFTWODSCTMF-GWOFURMSSA-N	305.714	-1.286	0	40	DAAB	
O=C(NCCN1CCCCC1)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12391493	FTYSTPWBBPQOEN-UHFFFAOYSA-N	309.326	-1.396	0	40	DAAB	
O=C(Cn1cnnn1)NC[C@H]1CCN(CCN2CCOCC2)C1	48325720	IRKNRSXHLNXVBN-CYBMUJFWSA-N	323.401	-1.557	0	40	DAAB	
COCCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1ccc(N)nc1=O	90556173	YKOGMMXZKKVMBT-PXIYARARSA-N	301.299	-1.892	0	40	DAAB	
COC(CNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)OC	4337661	XOUDAJNSXUVIPS-UHFFFAOYSA-N	307.328	-2.019	0	40	DAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3C=C[C@@]1(C2)n1c(=O)n(C)c(=O)n13	101048777	DVDOQZMOQYNCAC-QHMRUWFYSA-N	304.266	-2.915	0	40	DAAB	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@]4(O)O[C@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO	102214777	CFMYXEVWODSLAX-UXCCQQEKSA-N	319.270	-5.310	0	40	DAAB	
CC1=NN(CC(N)=O)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@@H]1C	5148064	XMYWIGXPGZDMQS-SSDOTTSWSA-N	319.325	-1.324	0	40	DAAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cn2cccnc2=O)C1	257232345	GKMSLENSKISTPE-LLVKDONJSA-N	307.354	-1.621	0	40	DAAB	
CCOC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	4776039	IHTXJAFDKUQWOX-LITAXDCLSA-N	309.282	-1.409	0	40	DAAB	
NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	3873911	OBZJZDHRXBKKTJ-HIFLKKFUSA-N	309.282	-2.276	0	40	DAAB	
CN1CCCN(C(=O)[C@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@H]2O)CC1	585286778	UTZKCONVHOZPNJ-HGCLJGPKSA-N	303.359	-3.041	0	40	DAAB	
Cn1cc(-c2c(Cl)n(C)c(=O)n(C)c2=O)c(=O)n(C)c1=O	1402289	AWINCJYWBOSWBF-UHFFFAOYSA-N	312.713	-1.198	0	40	DAAB	
O=C(O)[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H](O)[C@@H]1O	6090987	LKZGKOYOKVWGFN-UQGZVRACSA-N	306.202	-3.260	0	40	DAAB	in-vitro
O=C(/C=C/c1ccccc1)OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	12876631	WAFHLLSBJPHRRK-CBHDVFISSA-N	312.318	-1.321	0	40	DAAB	biogenic
Cn1nc(N2CCN(c3ncccn3)CC2)c(=O)n(C)c1=O	12568568	ZMKIZGXNCBZXMZ-UHFFFAOYSA-N	303.326	-1.404	0	40	DAAB	
O=C(OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1O	4064300	DTKRGJZNRMIPRF-KXNHARMFSA-N	302.279	-2.015	0	40	DAAB	biogenic
CN(NO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	4127869	XLYHJYGORQIMGT-CLPYTZEMSA-N	300.311	-1.641	0	40	DAAB	
C[C@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C	7425773	FRDJXDIQBBHSQP-QMMMGPOBSA-N	310.358	-1.222	0	40	DAAB	
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	12362054	KZELNMSPWPFAEB-REZRJACNSA-N	315.311	-2.024	0	40	DAAB	
CN(CCCC[C@@H](NC(=O)CO)C(=O)OCC(=O)O)C(=O)O	263583755	YPISAPZEJTWIID-MRVPVSSYSA-N	320.298	-1.129	0	40	DAAB	
O=C1NC[C@@H](C(=O)NC[C@@]2(N3CCOCC3)CCSC2)N1	89893896	SGTBGTPFTAGRTL-GWCFXTLKSA-N	314.411	-1.008	0	40	DAAB	
CCOC(=O)C[C@H](O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	95975221	XFXJGCKYEWDISJ-QMMMGPOBSA-N	310.310	-1.252	0	40	DAAB	
CCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	4776036	IHTXJAFDKUQWOX-OFHVYEONSA-N	309.282	-1.409	0	40	DAAB	
COC(=O)c1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4303674	ONKIQNFPVXNOBV-ILOGHGLZSA-N	314.290	-1.348	0	40	DAAB	endogenous,in-man
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(N)c(=O)n1C	5812889	YHJJABWUPHGAQK-FJGDRVTGSA-N	318.355	-2.065	0	40	DAAB	
Cn1c(NCCN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C	53548614	LEIZTGVKJNTXER-UHFFFAOYSA-N	308.342	-1.296	0	40	DAAB	
CN(Cc1cnn(C)c1)C(=O)CN1CCN(CC(N)=O)CC1	66155450	DKZRQWVIDLPNCH-UHFFFAOYSA-N	308.386	-1.519	0	40	DAAB	
O=C(CN1CCOCC1)NC[C@]1(O)CCN(c2cnccn2)C1	257329603	XKRVARKNIMYQLD-OAHLLOKOSA-N	321.381	-1.134	0	40	DAAB	
N=C(NN)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4823208	WAMOLHIDNBDQSK-FMRNTLLBSA-N	323.313	-2.586	0	40	DAAB	
CC(C)[C@@H](CNC(=O)NC(C(N)=O)C(N)=O)N1CCOCC1	48448052	TYGSNLKWMXFIBD-SECBINFHSA-N	315.374	-2.018	0	40	DAAB	
NCCC(=O)N1CCOC[C@@](O)(CNC(=O)c2ccccn2)C1	257313645	UTMAOWWQXVWUQT-OAHLLOKOSA-N	322.365	-1.250	0	40	DAAB	
C[C@@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	3781867	LPQZKKCYTLCDGQ-KHQFGBGNSA-N	300.296	-1.523	0	40	DAAB	biogenic
COC(=O)Cn1c(N2CCNCC2)nc2c1c(=O)[nH]c(=O)n2C	6565521	UVWWJOPUKMHWFD-UHFFFAOYSA-N	322.325	-1.994	0	40	DAAB	
CN1C(=O)N(C)[C@H](NC(=O)NCCO)[C@H]1NC(=O)NCCO	6878842	ODUIJMZKKQBFPW-YUMQZZPRSA-N	318.334	-2.781	0	40	DAAB	
O=C(CNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1)NC1CC1	32820899	NTLMFGRVZLOAOE-UHFFFAOYSA-N	324.362	-1.121	0	40	DAAB	
C[C@@H]1CN(C)C[C@H]1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	107058906	VTEAYDYKYVETHO-RKDXNWHRSA-N	316.383	-1.688	0	40	DAAB	
CCN(CC)CCCNC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12321383	UIBFYDMFLYXBQD-UHFFFAOYSA-N	311.342	-1.150	0	40	DAAB	
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)c2ccc(=O)[nH]n2)C1	257201487	AHWMFUINIFQJAL-SNVBAGLBSA-N	321.337	-1.564	0	40	DAAB	
CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1N1CCOCC1	20464759	HAMVWCFNXJQRMP-YVECIDJPSA-N	317.386	-1.485	0	40	DAAB	biogenic,in-vitro
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)NCCCn1ccnc1	33327161	PKIMJCBHKMFGEV-UHFFFAOYSA-N	313.339	-1.063	0	40	DAAB	
O=C1CCCN1CC(=O)N1CC[C@](O)(CN2CCOCC2)C1	257279892	OIOMYFIHVIVGKR-HNNXBMFYSA-N	311.382	-1.096	0	40	DAAB	
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)n1	22066422	SDWIOXKHTFOULX-ORKRIWSOSA-N	324.186	-2.895	0	40	DAAB	
CC(=O)N1C[C@H](NC(=O)Cn2cccnc2=O)[C@H](C(N)=O)C1	257245627	IQJKELGQDXUNAA-ZJUUUORDSA-N	307.310	-2.308	0	40	DAAB	
Cc1cc(C)n(CC(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)n1	257314417	UWWDBGNCYDKDFR-GHMZBOCLSA-N	316.383	-1.379	0	40	DAAB	
O=C(CN1C(=O)c2ccccc2S1(=O)=O)Nc1nnn[nH]1	8715397	MKEKCUMPNNKUPX-UHFFFAOYSA-N	308.279	-1.017	0	40	DAAB	
CC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C2	19331772	QHBVWTVNOPLZPK-ZFZCWSFVSA-N	316.398	-2.204	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(N)=O	369868	ZKEGLLCHMZINFO-UHFFFAOYSA-N	308.298	-2.255	0	40	DAAB	
O=c1cc(O)[n+]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2sccn12	5520664	XXNXNUITLCTFNR-CTIUBKRGSA-O	301.300	-2.034	0	40	DAAB	
Cc1noc(C)c1CNC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12390910	RSKMHQJGRYBRQO-UHFFFAOYSA-N	307.266	-1.077	0	40	DAAB	
CN(C)S(=O)(=O)NCCn1nc(C(F)(F)F)n(C)c1=O	85555847	WTTSMNHYTBZCNA-UHFFFAOYSA-N	317.293	-1.003	0	40	DAAB	
CS(=O)(=O)NCC(=O)N1CC[C@](O)(CN2CCCC2)C1	257223325	DWVXVYVHAAEAOP-LBPRGKRZSA-N	305.400	-1.405	0	40	DAAB	
N=c1ccn2c(n1)O[C@H]1[C@@H]2O[C@H](COP(=O)(O)O)[C@H]1O	1569992315	RFDMQLYQQYSJMZ-JBBNEOJLSA-N	305.183	-1.509	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2C[C@H](O)CO	67694	BNQSQMODXRABHA-QMMMGPOBSA-N	309.326	-1.623	0	40	DAAB	
CNS(=O)(=O)c1ccc(C(=O)NN2CC(=O)NC2=O)cc1	30687260	RRUBHFFYIICYIJ-UHFFFAOYSA-N	312.307	-1.209	0	40	DAAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCO[C@H](C(N)=O)C1	51164230	OVDNPPRXXZDNBS-VIFPVBQESA-N	302.356	-1.088	0	40	DAAB	
Nc1ccn([C@H]2O[C@@H](CO)[C@H](OP(=O)(O)O)[C@@H]2O)c(=O)n1	1530282	UOOOPKANIPLQPU-PSQAKQOGSA-N	323.198	-2.446	0	40	DAAB	
CC(C)OC[C@H](O)Cn1c(NN)nc2c1c(=O)[nH]c(=O)n2C	237787	ZPBXBYDVZORCRH-SSDOTTSWSA-N	312.330	-1.505	0	40	DAAB	
O=C(N[C@H]1CCS(=O)(=O)C1)C(=O)N[C@H]1CCS(=O)(=O)C1	4110812	HVUDWKHJTKASIX-YUMQZZPRSA-N	324.380	-2.407	0	40	DAAB	
Cn1c(NCCO)nc2c1c(=O)n(CCC(N)=O)c(=O)n2C	85554810	FGRBBTRFRGSKMB-UHFFFAOYSA-N	310.314	-2.287	0	40	DAAB	
NC(=O)NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	101750441	PEIZYRRPTBHWDJ-YUMQZZPRSA-N	311.294	-1.100	0	40	DAAB	
O=C(NCCNCCO)C(=O)Nc1cccc(-n2cnnc2)c1	49546925	COUAZOSUNXPEKT-UHFFFAOYSA-N	318.337	-1.096	0	40	DAAB	
Cn1c(N2CCC[C@H](C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2C	53550140	PCFGWVOHUMXWEC-ZETCQYMHSA-N	306.326	-1.338	0	40	DAAB	
CN1C(=O)NC(=O)[C@@](O)([C@]2(O)C(=O)NC(=O)N(C)C2=O)C1=O	140021320	WIMQEQRWPNJYRH-UWVGGRQHSA-N	314.210	-4.135	0	40	DAAB	
CN(C)c1nc(N)nc(C(=O)NCCN=c2cncc[nH]2)n1	565146739	SKVJCMZGTLBTBI-UHFFFAOYSA-N	303.330	-1.426	0	40	DAAB	
CN(C)c1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4877128	YNXIJOYYBJOOJH-TXRROPDSSA-N	311.298	-2.203	0	40	DAAB	
Cn1c(C(=O)N2CCO[C@](C)(C(N)=O)C2)cc(=O)n(C)c1=O	257244185	IKGNEUHNBOQLRZ-ZDUSSCGKSA-N	310.310	-2.200	0	40	DAAB	
Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4536052	BIXYYZIIJIXVFW-PXMDKTAGSA-N	301.690	-1.327	0	40	DAAB	
COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N(C)CCN(C)C	20464917	YRPCPEFRUOGLJY-UVLXDEKHSA-N	319.402	-2.268	0	40	DAAB	biogenic,in-vitro
O=C1CN([C@H]2CCCC[C@H]2N2CC(=O)NC(=O)C2)CC(=O)N1	22943261	NFOMSYBJOILKIS-AOOOYVTPSA-N	308.338	-1.786	0	40	DAAB	
CN1CCN([C@@H]2CN(S(=O)(=O)c3cn[nH]c3)C[C@H]2O)CC1	257274645	NLYUQLCCOWCQFL-VXGBXAGGSA-N	315.399	-1.609	0	40	DAAB	
CN(CCO)[C@H]1[C@H](NC(N)=O)C[C@@H](Oc2cccnc2)[C@@H]1O	257287168	POULULNHRSPXNT-NDBYEHHHSA-N	310.354	-1.077	0	40	DAAB	
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1[C@H](O)[C@H](O)CO	3870086	SQVRNKJHWKZAKO-QPXYYRDESA-N	309.271	-3.872	0	40	DAAB	in-vitro
CC(C)(O)CN1CCN(C(=O)CCn2cc[nH]c(=O)c2=O)CC1	72269920	PASMBFOUMHLZRQ-UHFFFAOYSA-N	324.381	-1.158	0	40	DAAB	
COc1ncccc1C(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1	257256534	KLWNMDJRGNNSGB-NXEZZACHSA-N	315.351	-1.175	0	40	DAAB	
CNC(=O)NC(=O)[C@@H](C)n1cnc2c1c(=O)n(C)c(=O)n2C	6033806	DCKVVEDBYULTFB-ZCFIWIBFSA-N	308.298	-1.550	0	40	DAAB	
Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=S	44021552	IBKZHHCJWDWGAJ-FJGDRVTGSA-N	313.339	-1.307	0	40	DAAB	in-vitro
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@H](CO)C[S@](C)=O	5351474	GVKNNGSGOIYHSQ-CLTMPJROSA-N	315.351	-1.760	0	40	DAAB	
COc1nc(N)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O	114455124	OAIGYKVLSKBAJZ-VZVSLXCLSA-N	311.298	-1.581	0	40	DAAB	
Cn1cc(CNC(=O)C[C@@H]2C[C@H]3O[C@H](CN)[C@@H](O)[C@H]3O2)cn1	225516686	UTQVKWCZFDBTFN-LZFBMIIGSA-N	310.354	-1.329	0	40	DAAB	biogenic,in-vitro
O=S1(=O)CC[C@H](S(=O)(=O)NCCN2CCN[C@H]2O)C1	242750311	ZLCNYFBGXOOYOK-DTWKUNHWSA-N	313.401	-2.726	0	40	DAAB	
O=C(NCCN1CCOCC1)C(=O)Nc1c[nH]c(=O)[nH]c1=O	13690114	KGYJSCHDPYTZJJ-UHFFFAOYSA-N	311.298	-2.550	0	40	DAAB	
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	27408802	KZELNMSPWPFAEB-SAFLGMAISA-N	315.311	-2.024	0	40	DAAB	
NC(=O)CN1CCC(NC(=O)Nc2cnn(CC(N)=O)c2)CC1	47691582	QZJOAXRJGOROSO-UHFFFAOYSA-N	323.357	-1.560	0	40	DAAB	
NC(=O)C(NC(=O)c1csc(-c2ncccn2)n1)C(N)=O	54152360	OWKQSADFPBOUAZ-UHFFFAOYSA-N	306.307	-1.331	0	40	DAAB	
COc1cccc(CCNC(=O)NC(C(N)=O)C(N)=O)c1OC	56423436	ZNVMNHJEAJOVTA-UHFFFAOYSA-N	324.337	-1.115	0	40	DAAB	
COc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	13509501	LWEHRPZXRYZMDC-UJPOAAIJSA-N	302.279	-1.421	0	40	DAAB	biogenic,in-vitro
CC(=O)N1CCN(C(=O)/C=C/c2cn(C)c(=O)n(C)c2=O)CC1	40480547	WSHLYONNYRPTGO-SNAWJCMRSA-N	320.349	-1.212	0	40	DAAB	
C[C@@]1(O)CN(CC(N)=O)CC[C@H]1n1cnc2c(N)ncnc21	257341141	ZIZNSMPJIHVLCG-AMIZOPFISA-N	305.342	-1.108	0	40	DAAB	
CN(CC(=O)N[C@@H]1CCCCNC1=O)[C@H]1CCS(=O)(=O)C1	106074887	KIAMRNWIQZMVHZ-WDEREUQCSA-N	317.411	-1.110	0	40	DAAB	
O=C1N[C@H]2CS(=O)(=O)C[C@H]2N1c1nc(O)c2nc[nH]c2n1	575424741	WPLHFNQHKZJWHT-CRCLSJGQSA-N	310.295	-1.246	0	40	DAAB	
CC(=O)OC([C@@H](OC(C)=O)C(=O)O)[C@@H](OC(C)=O)C(=O)O	1564973	KHBOLAHZMAOWQB-RKDXNWHRSA-N	306.223	-1.049	0	40	DAAB	
COC(=O)[C@]1(O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O1	4293696	BKZQMWNJESHHSA-XKVSGUBFSA-N	323.298	-3.783	0	40	DAAB	
CS(=O)(=O)NC[C@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O	77264514	VHQDIVJIXPQZBY-UTUOFQBUSA-N	301.368	-1.151	0	40	DAAB	biogenic,in-vitro
COCC(=O)NC[C@]1(O)COCCN(C(=O)c2ncc[nH]2)C1	257269269	MPHCCQNTIAQNBK-CYBMUJFWSA-N	312.326	-1.624	0	40	DAAB	
O=C1N[C@H]2CS(=O)(=O)C[C@@H]2N1c1nc(O)c2nc[nH]c2n1	575424744	WPLHFNQHKZJWHT-WHFBIAKZSA-N	310.295	-1.246	0	40	DAAB	
CN(C)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	158666	ASFQZUKBYFITHP-IOSLPCCCSA-N	310.314	-1.914	0	40	DAAB	biogenic
O=CN1CCN(c2c(NCCN3CCOCC3)c(=O)c2=O)CC1	101690721	IDUALAIQEZCVPB-UHFFFAOYSA-N	322.365	-1.695	0	40	DAAB	
CNC(=O)[C@@H]1COC2(CN1C)CN(S(=O)(=O)N(C)C)C2	247958525	PIYLCOLAUFXSRX-VIFPVBQESA-N	306.388	-2.076	0	40	DAAB	
COc1nc(N(C)C)nc(N2CC(=O)N(CC(=O)O)C2=N)n1	1897055	AUBRZRMKKRSZCE-UHFFFAOYSA-N	309.286	-1.386	0	40	DAAB	
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]1	3792367	RQIYMUKKPIEAMB-TWOGKDBTSA-N	303.225	-1.412	0	40	DAAB	
C[C@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C	4370889	MVVMMEMJSSQNEN-VIFPVBQESA-N	324.385	-1.212	0	40	DAAB	
Cc1cn([C@@H]2C[C@@H](NS(C)(=O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O	14943654	MLDWQMDNVAIVJS-HLTSFMKQSA-N	319.339	-1.957	0	40	DAAB	
CN1CCN(C(=O)CC[C@H]2CNC(=O)[C@H]3NCC[C@H]3N2C)CC1	22923469	JWDYKPBWJPARCD-GUTXKFCHSA-N	323.441	-1.299	0	40	DAAB	biogenic,in-vitro
CC(=O)N1CCN([C@@H]2CN(C(=O)c3ccnn3C)C[C@H]2O)CC1	257305221	SOYHZXJYIFXZDC-ZIAGYGMSSA-N	321.381	-1.231	0	40	DAAB	
CCOC(=O)CNc1nnnn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1629457	VJYDCIQASGUGEE-KDBVAPGDSA-N	303.275	-2.740	0	40	DAAB	
OC[C@H]1O[C@@]2(CO[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O2)[C@@H](O)[C@@H]1O	5426437	KSRQDWNGXKYIDO-TWOHWVPZSA-N	324.282	-4.348	0	40	DAAB	
Cn1c(=O)c2[nH]c(SCC(=O)NCCO)nc2n(C)c1=O	6413685	RIJNOOOWXVJQKI-UHFFFAOYSA-N	313.339	-1.839	0	40	DAAB	
O=C1[C@H]2C3C=CC([C@H]2C(=O)N1CO)[C@H]1C(=O)N(CO)C(=O)[C@H]31	17141516	QSVYAVFXEIKNMM-IJABSKIDSA-N	306.274	-2.096	0	40	DAAB	
O=C(Cn1cncn1)NCCn1c(=O)[nH]c2ncccc2c1=O	225795546	IYEXEOBXDRRRCO-UHFFFAOYSA-N	315.293	-1.507	0	40	DAAB	
CC(=O)N1CCN(CC(=O)N2CCOCC2)C[C@@H](C(N)=O)C1	257266011	MBFQNVZTENUHMN-GFCCVEGCSA-N	312.370	-1.889	0	40	DAAB	
CC[C@H](NC(=O)COCCO)C(=O)OCCOCC(=O)O	2060999791	LMLZGFDRZJPGKF-VIFPVBQESA-N	307.299	-1.466	0	40	DAAB	
O=C(CN1CCN(c2ccc3nnnn3n2)CC1)NC1CC1	14142086	LNVXWQRDJHQJJX-UHFFFAOYSA-N	302.342	-1.080	0	40	DAAB	
COCC(=O)N[C@H]1CO[C@@H](CN2CCC[C@@H]2COC)[C@@H]1O	514288751	BWRJJRTZAAROCF-OWTLIXCDSA-N	302.371	-1.012	0	40	DAAB	biogenic,in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCC1)n2C[C@@H](O)CO	67703	BNQSQMODXRABHA-MRVPVSSYSA-N	309.326	-1.623	0	40	DAAB	
CC[C@H](O)CN1CCN(C(=O)CN2CCCS2(=O)=O)CC1	84733433	ICUVKMLVRMAMPP-LBPRGKRZSA-N	319.427	-1.063	0	40	DAAB	
Cn1c(=O)ccn(CC(=O)N[C@@H]2CCc3nccn3C2)c1=O	97197604	APZHZMAAIVYDAQ-SNVBAGLBSA-N	303.322	-1.125	0	40	DAAB	
O=C1CCCN1CC(=O)N1CC[C@@](O)(CN2CCOCC2)C1	257279893	OIOMYFIHVIVGKR-OAHLLOKOSA-N	311.382	-1.096	0	40	DAAB	
CCOC(=O)CNC(=O)c1nnc2c(C(=O)NC)ncn2c1N	8694217	KSFKWJPJGGHFTO-UHFFFAOYSA-N	321.297	-1.641	0	40	DAAB	
CCOC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)c1nnc2ccccc2n1	16682972	CKRPRBZJGPCMFY-QCNOEVLYSA-N	323.305	-1.296	0	40	DAAB	
Cn1cncc1CN1CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C1	257328302	XFBMAVWDOUROML-VXGBXAGGSA-N	318.399	-1.733	0	40	DAAB	
C[C@H]1[C@@H](NC(=O)c2cccnn2)CCN1C(=O)Cn1cnnn1	1011471803	OECFMRZDWRFEJC-UWVGGRQHSA-N	316.325	-1.118	0	40	DAAB	
COCCO[C@H]1[C@@H](n2ccc(N)nc2=O)O[C@H](CO)[C@H]1O	85475070	YKOGMMXZKKVMBT-WKJUBOCMSA-N	301.299	-1.892	0	40	DAAB	
O=C(CN1CCOCC1)NC[C@@]1(O)CCN(c2cnccn2)C1	257329602	XKRVARKNIMYQLD-HNNXBMFYSA-N	321.381	-1.134	0	40	DAAB	
NC1(C(=O)N2CCN(S(N)(=O)=O)CC2)Cc2ccccc2C1	97228925	XBESSQSLKHVLDF-UHFFFAOYSA-N	324.406	-1.170	0	40	DAAB	
NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	3873909	OBZJZDHRXBKKTJ-VBKWPLKRSA-N	309.282	-2.276	0	40	DAAB	
O=C(O)/C=C/c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	6779829	FDZCPKBVFSOTDA-NPVTYPGSSA-N	314.250	-2.754	0	40	DAAB	
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	77292987	XSXQXHMPBBNYRD-WSNAUZMFSA-N	312.271	-4.758	0	40	DAAB	in-vitro
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@@]4(O)O[C@@H]([C@H](O)[C@@]2(N1)[C@H]4O)[C@@]3(O)CO	257394512	CFMYXEVWODSLAX-RGXWWEMBSA-N	319.270	-5.310	0	40	DAAB	biogenic,in-vitro
CS(=O)(=O)N1C[C@@H]2COCCN2C2(CN(C3COC3)C2)C1	604382126	GIWUGDHFHKUOCP-LLVKDONJSA-N	317.411	-1.584	0	40	DAAB	biogenic,in-vitro
CC(=O)N1CCN(C(=O)[C@@H](C)NC[C@@H]2CN(C)CCO2)CC1	72267921	OUMAYMMMCYOQRP-TZMCWYRMSA-N	312.414	-1.014	0	40	DAAB	
CNc1ncc(CN2CCOC[C@](O)(CC(=O)N(C)C)C2)cn1	585278780	GFGWFBLFAISOEI-HNNXBMFYSA-N	323.397	-0.440	0	40	DAAB	
C[C@@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	3896918	PFXDJBDZVIIINF-RBQFQAMWSA-N	313.350	-1.830	0	40	DAAB	
CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)[nH]1	17175024	XBUKSMTYONJOSY-DMGYWXMPSA-N	319.339	-2.296	0	40	DAAB	
CS(=O)(=O)N1CCN(c2ncnc3c2NC(=O)CN3)CC1	41121410	RRPGZCGSUJJPIE-UHFFFAOYSA-N	312.355	-1.078	0	40	DAAB	
COc1ncnc2c(N[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)ncnc12	5810266	GJKFEQPZRZBOJH-LIUNCGPYSA-N	309.282	-1.721	0	40	DAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1Br	87525	WOVKYSAHUYNSMH-ACZMJKKPSA-N	307.100	-1.060	0	40	DAAB	biogenic
COc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(Cl)c(=O)n1C	5760739	OTCQUVHXGUGFGE-FJGDRVTGSA-N	321.717	-1.707	0	40	DAAB	
Cn1nnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	2646773	CSMPAPLFSRCGDT-UHFFFAOYSA-N	311.327	-1.835	0	40	DAAB	
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](N)C[C@H]2N)OC[C@]1(C)O	1344282160	ONKJLIUSEXIAKL-ZTYYIHQPSA-N	321.374	-3.792	0	40	DAAB	
CSc1nc(N)c2cnn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	5550567	RGMKRUSODLPKLC-HEZDBXPZSA-N	313.339	-1.258	0	40	DAAB	
O=S1(=O)CC[C@@H](N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)C1	225704801	RWIWVPSAAGHZNG-PRJMDXOYSA-N	310.422	-1.471	0	40	DAAB	
O=C(c1ccc(=O)[nH]n1)N1CC[C@](O)(CN2CCOCC2)C1	257327021	WZOCUOGTIYJIPX-AWEZNQCLSA-N	308.338	-1.321	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2CC(N)=O	3209314	PHZMMHBMKMIKGO-UHFFFAOYSA-N	302.088	-1.329	0	40	DAAB	
Cn1nccc1C(=O)NCCN1CCN(S(C)(=O)=O)CC1	65403723	SVEGVIGOKCHHBD-UHFFFAOYSA-N	315.399	-1.273	0	40	DAAB	
C[C@H](NS(C)(=O)=O)C(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1	107351344	FESLUSVKJVCOTR-QJPTWQEYSA-N	319.427	-1.018	0	40	DAAB	
COc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(Cl)c(=O)n1C	5760738	OTCQUVHXGUGFGE-HCWSKCQFSA-N	321.717	-1.707	0	40	DAAB	
NC(=O)c1n[nH]c([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)n1	8659463	ZJUFTDLZQXIECM-SKNVOMKLSA-N	324.186	-2.825	0	40	DAAB	
COc1nc(=O)c(N)c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]1	11592983	VSJOLCXIFHQZRD-IRPHGTLLSA-N	318.286	-3.428	0	40	DAAB	
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)n1C	5812891	YHJJABWUPHGAQK-XNEQSKADSA-N	318.355	-2.065	0	40	DAAB	
O=C(CN[C@H]1CCS(=O)(=O)C1)N[C@@H]1CCS(=O)(=O)C1	39287081	BLQYCVRFYJHMMF-DTWKUNHWSA-N	310.397	-1.934	0	40	DAAB	
CCS(=O)(=O)N1CCN([C@@H](C)C(=O)NC(=O)NC)CC1	52114956	VGFPZTXTLYWVGB-VIFPVBQESA-N	306.388	-1.202	0	40	DAAB	
COCCCNC(=O)[C@H]1C(=O)C(=O)N(CCCOC)C1=O	4671324	MSJCGAASNHOONL-SECBINFHSA-N	300.311	-1.270	0	40	DAAB	
Cc1cn([C@@H]2O[C@@H]([C@H](O)C(N)=O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	4994358	QFDUKPUJGSMVJN-NWLJNKSNSA-N	301.255	-3.690	0	40	DAAB	
C[C@H](O)[C@H](C(=O)O)N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	5812397	XKGFBXMVLNFKCK-AVDKMFPGSA-N	310.259	-3.395	0	40	DAAB	
CS(=O)(=O)N1CCC(C(=O)N[C@H]2C[C@@H](CO)[C@H](O)C2)CC1	85469216	JLTOFMYRHKJWND-SDDRHHMPSA-N	320.411	-1.094	0	40	DAAB	
Nc1nc(=O)c2sc(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	8214713	TZYVRXZQAWPIAB-FCLHUMLKSA-N	316.295	-2.660	0	40	DAAB	biogenic,investigational
NC(=O)C(NC(=O)NC1CCN(c2ccccn2)CC1)C(N)=O	48449001	CLUFHGFJPZBOCP-UHFFFAOYSA-N	320.353	-1.311	0	40	DAAB	
CCOC(=O)CNC(=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(=O)O	1725821	AFBMFDUMVALZAP-VHSXEESVSA-N	319.266	-1.386	0	40	DAAB	
N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)CCCCN)C(=O)O	5180994	NPBGTPKLVJEOBE-DTWKUNHWSA-N	302.379	-1.725	0	40	DAAB	endogenous,in-vitro
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N)C(=O)O	5707437	ZHRZLXZJVUFLNY-NGJRWZKOSA-N	302.331	-2.068	0	40	DAAB	
Cn1cnc(C(=O)N2C[C@H]3ON=C(C(=O)NC4CC4)[C@H]3C2)n1	1565545830	PXXHTVFQVBHWNB-DTWKUNHWSA-N	304.310	-1.080	0	40	DAAB	
CC1=NN(CC(=O)O)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1	9421107	ALLINFRTSGCCQQ-UHFFFAOYSA-N	306.282	-1.286	0	40	DAAB	
CS(=O)(=O)N1CCN(C(=O)N[C@H]2CCCCNC2=O)CC1	44968148	WWGJMXXXEXFYOM-JTQLQIEISA-N	318.399	-1.058	0	40	DAAB	
CCn1nc2c(cc1=O)CN(CC(=O)NCCNC(C)=O)CC2	78931463	HUZRQXXACOTCNO-UHFFFAOYSA-N	321.381	-1.126	0	40	DAAB	
CN1CCN(C[C@@]2(O)CCN(C(=O)CCn3cnnn3)C2)CC1	257267289	MGQAOUXAXMKNLM-AWEZNQCLSA-N	323.401	-1.726	0	40	DAAB	
O=C(CN[C@H]1CCS(=O)(=O)C1)N[C@H]1CCS(=O)(=O)C1	39287083	BLQYCVRFYJHMMF-IUCAKERBSA-N	310.397	-1.934	0	40	DAAB	
CNC(=O)CN1CCO[C@H]2CN(C(=O)c3ccnnc3)C[C@H]21	96054334	BXEUQAZPNAXVSL-NEPJUHHUSA-N	305.338	-1.252	0	40	DAAB	
CS(=O)(=O)NC[C@H]1O[C@@H](CC(=O)NC2CC2)[C@H](O)[C@@H]1O	12603913	DWMZOHLXLWMHJJ-GISOBZBCSA-N	308.356	-2.307	0	40	DAAB	biogenic,in-vitro
COCCN1C(=O)CO[C@H]2CN(C(=O)Cn3cccn3)C[C@@H]21	257241307	HXORVAQWRCNSCO-RYUDHWBXSA-N	308.338	-1.032	0	40	DAAB	
COc1ncnc2c1CN(CC(=O)N1CCNC(=O)C1)CC2	97201944	HFHPZFDJERKEFF-UHFFFAOYSA-N	305.338	-1.198	0	40	DAAB	
CC(C)(C(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1)n1cncn1	257204457	AURURMYTKIUKNE-VXGBXAGGSA-N	309.370	-1.083	0	40	DAAB	
Cn1cc(S(=O)(=O)N2CC[C@@H](C(N)=O)C2)cc1C(N)=O	56089285	JNYSZBDBRCBHPL-SSDOTTSWSA-N	300.340	-1.380	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CCCO	20354960	UMVJLYQQUWXUMM-UHFFFAOYSA-N	323.353	-1.362	0	40	DAAB	
Cn1c(=O)[nH]cc(C(=O)N2CCN(S(C)(=O)=O)CC2)c1=O	75172485	LXZNOUPHMMNPOB-UHFFFAOYSA-N	316.339	-2.209	0	40	DAAB	
O=C(O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1	3010482	GVCTYSKUHKXJDZ-IUCAKERBSA-N	323.309	-2.084	0	40	DAAB	biogenic
CC(=O)N[C@H]([C@H](O)[C@H](O)[C@H](O)CO)[C@H](O)CC(=O)C(=O)O	4523366	KBGAYAKRZNYFFG-HOQQJHGQSA-N	309.271	-4.029	0	40	DAAB	
CC(=O)OC([C@H](OC(C)=O)C(=O)O)[C@@H](OC(C)=O)C(=O)O	1564971	KHBOLAHZMAOWQB-CBLAIPOGSA-N	306.223	-1.049	0	40	DAAB	
Nc1nc(Cl)c2ncn([C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)c2n1	12958413	TXWHPSZYRUHEGT-ICKFSKTQSA-N	301.690	-1.327	0	40	DAAB	
NC(=O)C1(CNC(=O)CN2CSCC2=O)CCOCC1	47931239	WGVSCGKPRRPMBH-UHFFFAOYSA-N	301.368	-1.082	0	40	DAAB	
O=C1NC[C@H](C(=O)NC[C@]2(N3CCOCC3)CCSC2)N1	89893897	SGTBGTPFTAGRTL-ZWNOBZJWSA-N	314.411	-1.008	0	40	DAAB	
CC(C)(N)C(=O)N1CCOC[C@@]2(Cc3c(N)nc(N)nc3O2)C1	257318053	VMGIWUOTVZDZLS-CQSZACIVSA-N	322.369	-1.089	0	40	DAAB	
Cc1nn(C)cc1[C@@H]1[C@H](C(N)=O)C(=O)C[C@@](C)(O)[C@@H]1C(N)=O	13960860	OCRAYLKMRNXYLM-NJBDSQKTSA-N	308.338	-1.261	0	40	DAAB	
OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	14451064	BBOCDRLDMQHWJP-QRKAXHLRSA-N	311.298	-2.158	0	40	DAAB	biogenic
NC(=O)C(NC(=O)[C@H]1CCCN(c2ncccn2)C1)C(N)=O	45143103	UKWVHCDRFWRYIN-QMMMGPOBSA-N	306.326	-1.852	0	40	DAAB	
C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)O	2391106	DLZKEQQWXODGGZ-KCJUWKMLSA-N	309.322	-1.033	0	40	DAAB	
OCCNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4722772	BBOCDRLDMQHWJP-YWZCALJYSA-N	311.298	-2.158	0	40	DAAB	in-vitro
O=S1(=O)CC[C@H](CN2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)C1	12175663	WFZJECKGSCRQAZ-VGMNWLOBSA-N	324.449	-1.223	0	40	DAAB	
COCC(=O)NCc1cc(=O)n2c(n1)CN(C(N)=O)CCC2	96197636	DOLSPGRTTWESJF-UHFFFAOYSA-N	309.326	-1.210	0	40	DAAB	
CC(C)(N)C(=O)N1CCOC[C@]2(Cc3c(N)nc(N)nc3O2)C1	257318052	VMGIWUOTVZDZLS-AWEZNQCLSA-N	322.369	-1.089	0	40	DAAB	
C[C@@H]1[C@H](NC(=O)c2cccnn2)CCN1C(=O)Cn1cnnn1	1011471801	OECFMRZDWRFEJC-NXEZZACHSA-N	316.325	-1.118	0	40	DAAB	
CN1CCN(Cc2c(C(=O)O)nnn2-c2nonc2N)CC1	19848562	HYBVJMAOLOIEGS-UHFFFAOYSA-N	308.302	-1.322	0	40	DAAB	
COCCN(CC(N)=O)S(=O)(=O)c1ccc(C(N)=O)cc1	58186185	ZERBGMTVNJOXJC-UHFFFAOYSA-N	315.351	-1.092	0	40	DAAB	
OC[C@@H]1O[C@@H](O[C@H]2[C@H](O)CO[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O	77292982	XSXQXHMPBBNYRD-AKONHRHLSA-N	312.271	-4.758	0	40	DAAB	in-vitro
CC(=O)N[C@]1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C	2486889	ULMFONLDDAVFSI-JTQLQIEISA-N	320.227	-1.070	0	40	DAAB	
CO[C@]1(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O1	4557071	NJRVVFURCKKXOD-BBKRSNOYSA-N	323.298	-3.218	0	40	DAAB	
O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OP(=O)(O)O)c(=O)[nH]1	4095997	HQIDPEYTETUCNF-XVFCMESISA-N	324.182	-2.735	0	40	DAAB	endogenous,in-man
O=c1cc(O)[n+]([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2sccn12	5520658	XXNXNUITLCTFNR-MPSSQSJQSA-O	301.300	-2.034	0	40	DAAB	
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)n1C	5759794	MDFGTYFTCAMIHJ-STRWAFKBSA-N	303.340	-1.647	0	40	DAAB	
C[C@]1(N2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)CCS(=O)(=O)C1	6931076	GHQQNJDMPOEFNX-XKSSXDPKSA-N	324.449	-1.081	0	40	DAAB	
NC(=O)C[C@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	218763256	ITLCCNCZZMJMET-JTQLQIEISA-N	309.326	-1.269	0	40	DAAB	
CCN1CCn2nnc(CNC(=O)c3ncn(C)n3)c2C1=O	1565556283	BCEGOOLPHXDFRQ-UHFFFAOYSA-N	304.314	-1.188	0	40	DAAB	
CS(=O)(=O)N1CCC(C(=O)N[C@H]2C[C@@H](O)[C@@H](CO)C2)CC1	85469206	JLTOFMYRHKJWND-IJLUTSLNSA-N	320.411	-1.094	0	40	DAAB	
O=C(OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1Cl	12861496	GQGUIKOVSYGALC-RHYQMDGZSA-N	320.725	-1.067	0	40	DAAB	biogenic
CO[C@]1(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	16123778	NJRVVFURCKKXOD-FFCWFDRBSA-N	323.298	-3.218	0	40	DAAB	
Cn1ncc2c(NC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)ncnc21	4777696	FAENDINEVKCFCL-QCLAVDOMSA-N	313.314	-2.789	0	40	DAAB	
NC(=O)C(Sc1ncnn1C(C(N)=O)C(N)=O)C(N)=O	16546176	LIASHUNJAQALKT-UHFFFAOYSA-N	301.288	-3.779	0	40	DAAB	
O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-]	18178475	SNFOERUNNSHUGP-ZXZARUISSA-N	302.108	-1.443	0	40	DAAB	world
C1CN(c2nc(-c3nn[nH]n3)nc(N3CCOCC3)n2)CCO1	54542	JMOWLYRXMHWJFI-UHFFFAOYSA-N	319.329	-1.275	0	40	DAAB	
CC(=O)OC([C@H](OC(C)=O)C(=O)O)[C@H](OC(C)=O)C(=O)O	1564970	KHBOLAHZMAOWQB-IUCAKERBSA-N	306.223	-1.049	0	40	DAAB	
COC(=O)CCNC(=O)Cn1nc(N2CCOCC2)ccc1=O	71280233	KCSVTXBTXKOQAY-UHFFFAOYSA-N	324.337	-1.241	0	40	DAAB	
COCCO[C@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1O	38882505	NEVQCHBUJFYGQO-BFLSOPEQSA-N	316.310	-1.873	0	40	DAAB	
CS(=O)(=O)NC[C@]1(O)CN(C(=O)c2cccs2)C[C@H]1O	257235778	GZJYBLMJZZLZCO-KOLCDFICSA-N	320.392	-1.155	0	40	DAAB	
O=c1[nH]cnc2c1[nH]c(=S)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8649832	NSOSGFJJXFKRDG-FULWYAMNSA-N	300.296	-1.606	0	40	DAAB	
COC(=O)CN(CCN1CCOCC1)S(=O)(=O)N(C)C	69586135	GDRAYPYZDJBCOY-UHFFFAOYSA-N	309.388	-1.400	0	40	DAAB	
NCCCC(=O)N1C[C@@H](O)[C@H](n2cc(F)c(O)nc2=O)C1	257246438	IUDCBIVZPWKLKN-RKDXNWHRSA-N	300.290	-1.429	0	40	DAAB	
Cn1c(N2CC(C(=O)N3CCOCC3)C2)cc(=O)n(C)c1=O	2298034802	UXWVSJWXLPDHLH-UHFFFAOYSA-N	308.338	-1.621	0	40	DAAB	
COc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4916547	MWVSREMEETTXDC-PXMDKTAGSA-N	313.270	-2.678	0	40	DAAB	
COC(=N)CCNC(=O)[C@@H](O)[C@@H](O)C(=O)NCCC(=N)OC	17105351	RWIDPXJFWGFFJJ-AOOOYVTPSA-N	318.330	-2.032	0	40	DAAB	
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(Cl)c(=O)[nH]1	17175466	JKOGHSYGGIVPJV-FJFJXFQQSA-N	323.758	-1.004	0	40	DAAB	
Nc1ccnc(N2CCN(C(=O)c3cn[nH]n3)C[C@@H](O)C2)n1	97716766	YSDXKYSXYFIFKS-MRVPVSSYSA-N	304.314	-1.500	0	40	DAAB	
CS(=O)(=O)N1CCC[C@@H](NC(=O)C[C@H]2NC(=O)NC2=O)C1	97922870	WDTDLAYRPOBJDZ-HTQZYQBOSA-N	318.355	-1.875	0	40	DAAB	
CC(C)CNC(=O)CNc1c(N2CCN(C=O)CC2)c(=O)c1=O	101707517	QBYFICALDMNJDL-UHFFFAOYSA-N	322.365	-1.255	0	40	DAAB	
C[C@@H](NC(=O)C1=C[C@@H](NC(=O)CCN)[C@@H](O)[C@H](O)C1)C(N)=O	3838825	NHWWEVYLNMGSQY-PNHWDRBUSA-N	314.342	-3.138	0	40	DAAB	biogenic,in-vitro
CCN1C(=O)[C@@H]2CN(CC(=O)N3CCOCC3)CCN2C1=O	75106000	MMJKJWRNPCYGJO-NSHDSACASA-N	310.354	-1.187	0	40	DAAB	
CSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4983184	ZLSIRPOPTWVEOT-HGOUYRHRSA-N	313.339	-1.258	0	40	DAAB	
CS(=O)(=O)N1CCN(C2CCOCC2)C[C@@H](C(N)=O)C1	257273961	NIXOCHWGUAHPAY-SNVBAGLBSA-N	305.400	-1.156	0	40	DAAB	
Nc1nc2c([nH]c(=S)n2[C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	2522476	KZELNMSPWPFAEB-SFOZADRHSA-N	315.311	-2.024	0	40	DAAB	
Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	3869480	IERHLVCPSMICTF-IHBLQFBFSA-N	323.198	-2.446	0	40	DAAB	in-vitro,metabolite
C[C@@H](O)Cn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	4370864	OLBJLNRLEHQINS-SECBINFHSA-N	323.353	-1.349	0	40	DAAB	
Cn1c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21	4880288	HPKQEMIXSLRGJU-HAVMAKPUSA-N	313.270	-3.383	0	40	DAAB	
O=c1[nH]nc2nc(N3CCOCC3)nc(N3CCOCC3)n12	4603072	XNRBULSZAGNXJB-UHFFFAOYSA-N	307.314	-1.514	0	40	DAAB	
COCCO[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1ccc(N)nc1=O	230402584	YKOGMMXZKKVMBT-DQDDRIPDSA-N	301.299	-1.892	0	40	DAAB	
CN[C@@H]1[C@H](CO)O[C@H](n2cnc3c(N(C)C)ncnc32)[C@@H]1O	4963400	DVXGTBWBYFEERZ-DUCCMJIMSA-N	308.342	-1.269	0	40	DAAB	biogenic
CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)C[C@H]1[C@H](O)[C@H](O)CO	3850704	MVRBVXKQSYKAGV-JJFRLHMOSA-N	307.299	-3.208	0	40	DAAB	
Nc1ncnc2c1c1cncnc1n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5390277	OPFZRLMDWPWDKM-VPFIQFBESA-N	318.293	-1.432	0	40	DAAB	
O=c1[nH]nc(S[C@@H]2O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	12652408	IWWWLASAPGWFMZ-OVNPILHNSA-N	307.284	-3.650	0	40	DAAB	biogenic
Cn1cc(S(=O)(=O)NC2CCN(CC(N)=O)CC2)cn1	40528048	IPSMCUMNPFQGEQ-UHFFFAOYSA-N	301.372	-1.352	0	40	DAAB	
Nc1ncnc2c1ncn2[C@H]1O[C@@H](C(=O)NC2CC2)[C@H](O)[C@@H]1O	2516038	MYNRELUCFAQMFC-VXFNFUGZSA-N	320.309	-1.694	0	40	DAAB	
CC(=O)N1CN(C(C)=O)[C@@H]2[C@@H]1N([N+](=O)[O-])CCN2[N+](=O)[O-]	13842886	VQJGSYMXKZRWSQ-IUCAKERBSA-N	302.247	-1.692	0	40	DAAB	
C[C@H](CCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O	31601388	YHHGTMLHFCJTHJ-MRVPVSSYSA-N	320.298	-1.293	0	40	DAAB	
CC(=O)NCC(=O)N1CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C1	257299920	RSEHTVZNPQUYFT-MWLCHTKSSA-N	323.371	-3.004	0	40	DAAB	
COCCNC(=O)[C@H]1CCc2c(C(=O)NCCO)ncn2C1	2055771701	ROOVIBVPKPEAKS-JTQLQIEISA-N	310.354	-1.070	0	40	DAAB	
COC(=O)c1ccccc1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	1448969	ONKIQNFPVXNOBV-HNRZYHPDSA-N	314.290	-1.348	0	40	DAAB	endogenous,in-man
C[C@]1(C(=O)N2CCOCC2)CN(C(=O)Cn2cncn2)CCO1	19746811	AHANFXXDFGMKGG-CQSZACIVSA-N	323.353	-1.246	0	40	DAAB	
O=c1ccc2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2o1	525514	VPAOSFFTKWUGAD-DJIJKHNZSA-N	324.285	-1.028	0	40	DAAB	
CCS(=O)(=O)N1CCN([C@H](C)C(=O)NC(=O)NC)CC1	52114958	VGFPZTXTLYWVGB-SECBINFHSA-N	306.388	-1.202	0	40	DAAB	
C[C@H]1CN(S(=O)(=O)NCCNS(C)(=O)=O)C[C@@H](C)O1	58081051	GSYNLWNUOKTYLX-DTORHVGOSA-N	315.417	-1.521	0	40	DAAB	
CN1C(=O)[C@H](NC(=O)C(=O)NCCOCCO)c2ccccc21	44901187	RGCSYMKBKAJIHC-GFCCVEGCSA-N	321.333	-1.055	0	40	DAAB	
C[C@]1(O)O[C@@H]2[C@H]3[C@H]4[C@H]5[C@@H]6[C@@H](O)[C@H]7O[C@@](C)(O)[C@]([C@H]4[C@H]2O)([C@@H]57)[C@@]631	104290399	FDPKFQDWNVHQFS-RSBKEHQBSA-N	308.330	-1.339	0	40	DAAB	
COc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(C=O)c(=O)n1C	5760806	UWBPJUSXYAPEIO-BDNRQGISSA-N	315.282	-2.548	0	40	DAAB	
NC(=O)CN1CCN(C(=O)NCCCN2CCCC2=O)CC1	53492602	UEYIUVHDLQBGTF-UHFFFAOYSA-N	311.386	-1.189	0	40	DAAB	
COC[C@@H](O)CN1CCN(CC(=O)N2CCN(C)CC2)CC1	72405324	DQVQCLHEUIWJNT-AWEZNQCLSA-N	314.430	-1.615	0	40	DAAB	
CN(C)S(=O)(=O)CCC(=O)OCC(=O)N1CCCC1=O	96012712	DCGFPYIFJUWMBS-UHFFFAOYSA-N	306.340	-1.040	0	40	DAAB	
CNC(=O)c1cc(S(=O)(=O)N2CC[C@@H](C(N)=O)C2)cn1C	56089312	DAPFFYJKCYBHTN-MRVPVSSYSA-N	314.367	-1.119	0	40	DAAB	
NC(=O)COn1c(SCC(N)=O)nc2ccccc2c1=O	2406861	YEQCJPCUQHWCEI-UHFFFAOYSA-N	308.319	-1.112	0	40	DAAB	
O=C(/C=C/c1ccccc1)OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	12876625	WAFHLLSBJPHRRK-HTBMOANYSA-N	312.318	-1.321	0	40	DAAB	biogenic
Cn1cc(S(=O)(=O)NCCCC(=O)O)c(=O)n(C)c1=O	19231671	AVUYHMRXRLXCGV-UHFFFAOYSA-N	305.312	-1.773	0	40	DAAB	
Cn1c(N2CCN(CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C	53548739	JBZZIAFJJPCQTB-UHFFFAOYSA-N	308.342	-1.925	0	40	DAAB	
Cn1ncc2c(=N)n(C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cnc21	4777693	DFOJLUJCIYDUGJ-DOLQZWNJSA-N	313.314	-3.315	0	40	DAAB	
NC(=O)C(NC(=O)[C@H]1CC(=O)N(c2ccccc2F)C1)C(N)=O	23388280	NQOBZXVAQBWDGR-ZETCQYMHSA-N	322.296	-1.366	0	40	DAAB	
COCC(=O)N1CCN(C(=O)CN2C(=O)CN(C)C2=O)CC1	49248002	CEPASARVDQFCQW-UHFFFAOYSA-N	312.326	-1.802	0	40	DAAB	
CN(C)C[C@]1(O)CCCN(C(=O)CNS(C)(=O)=O)CC1	257318692	VOZWUPNEDGXEJF-LBPRGKRZSA-N	307.416	-1.159	0	40	DAAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@H]2N1CCCN1CCOCC1	40166515	JALHMFJRBRYZEN-GHMZBOCLSA-N	303.384	-1.101	0	40	DAAB	
OCCNc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	1685071	BBOCDRLDMQHWJP-CIPNSKCISA-N	311.298	-2.158	0	40	DAAB	in-vitro
OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	105064588	BBOCDRLDMQHWJP-IQEPQDSISA-N	311.298	-2.158	0	40	DAAB	
NS(=O)(=O)c1ccc(NC(=O)C(=O)NCCC(=O)O)cc1	2272786	AHVCJFOXYVYOOE-UHFFFAOYSA-N	315.307	-1.137	0	40	DAAB	
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1	5545827	TZLFZCHHZJNLME-BDXYJKHTSA-N	304.328	-2.075	0	40	DAAB	
O=S1(=O)C[C@H](O)[C@H](S[C@@H]2CS(=O)(=O)C[C@H]2O)C1	5631132	QQZFNMVFPGZPQT-ULAWRXDQSA-N	302.395	-1.965	0	40	DAAB	
O=C(Nc1ccc(Cl)cc1)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	5411599	HTOGFTWODSCTMF-DBIOUOCHSA-N	305.714	-1.286	0	40	DAAB	
COc1nccn2c(CNC(=O)CN3C(=O)CCC3=O)nnc12	238954028	XNXNTVGIHBQNPO-UHFFFAOYSA-N	318.293	-1.102	0	40	DAAB	
CCOC(=O)CNC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O	1725819	AFBMFDUMVALZAP-UWVGGRQHSA-N	319.266	-1.386	0	40	DAAB	
OC[C@@H]1O[C@H](O)[C@@H](NC(=S)Nc2ccccc2)[C@H](O)[C@@H]1O	4825158	QUWRDADAMWIXMD-SVNGYHJRSA-N	314.363	-1.227	0	40	DAAB	
CN[C@H]1C[C@H](O)[C@@](O)(CN2CCN(C(C)=O)CC2)[C@H](O)C1	257209050	BOTKLPSBBJRDJF-ZSZSROOQSA-N	301.387	-2.015	0	40	DAAB	
CS(=O)(=O)NC[C@]1(O)CN(C(=O)c2ccccn2)C[C@H]1O	257294100	QSKWAJXIOMEOPE-PWSUYJOCSA-N	315.351	-1.821	0	40	DAAB	
Nc1nc2[nH]n(-c3ccc(S(N)(=O)=O)cc3)nc-2c(=O)n1	1736924	JKTLVPRCSHJKFW-UHFFFAOYSA-N	307.295	-1.315	0	40	DAAB	
CN1C(=O)C(=CC2C(=O)N(C)C(=O)N(C)C2=O)C(=O)N(C)C1=O	16188965	XQHJHJYBWZFTTB-UHFFFAOYSA-N	322.277	-1.370	0	40	DAAB	
NC(=O)CN1C(=O)[C@](O)([C@@H]2SC(N)=NC2=O)c2ccccc21	17878317	ZHMYNLOXHACJOW-NOZJJQNGSA-N	320.330	-1.337	0	40	DAAB	
C[C@@]1(O)O[C@@H]2[C@H]3[C@H]4[C@H]5[C@@H]6[C@@H](O)[C@H]7O[C@@](C)(O)[C@]([C@H]4[C@H]2O)([C@@H]57)[C@]631	104290382	FDPKFQDWNVHQFS-LSVKBYGWSA-N	308.330	-1.339	0	40	DAAB	
CC(=O)O[C@]1(C(C)=O)O[C@@H](CO)[C@H](O)[C@@]1(OC(C)=O)C(C)=O	139969581	ICBHHYDYXAEEIT-ZDEQEGDKSA-N	318.278	-1.522	0	40	DAAB	
CS(=O)(=O)N1CCC(C(=O)N[C@H]2CCS(=O)(=O)C2)CC1	23027368	UDXPTHJFQIEFGI-JTQLQIEISA-N	324.424	-1.039	0	40	DAAB	
Cc1nonc1CN1CCN(C(=O)C[C@H]2NC(=O)NC2=O)CC1	97990085	XXSOBBMOMFUJSN-SECBINFHSA-N	322.325	-1.380	0	40	DAAB	
CN1C(=O)N(C)[C@@H](NC(=O)NCCO)[C@H]1NC(=O)NCCO	12416630	ODUIJMZKKQBFPW-OCAPTIKFSA-N	318.334	-2.781	0	40	DAAB	
CS(=O)(=O)NC[C@H]1OC[C@@H](NCc2ccncc2)[C@@H]1O	77265414	CSFOGLYALYASDT-UTUOFQBUSA-N	301.368	-1.151	0	40	DAAB	biogenic,in-vitro
O=c1[nH]nc(SCCSc2n[nH]c(=O)[nH]c2=O)c(=O)[nH]1	1747565	HGMSZXXIWYGISX-UHFFFAOYSA-N	316.324	-1.886	0	40	DAAB	
Cn1cc(C(=O)N2C[C@@H](O)[C@H](N3CCOCC3)C2)ccc1=O	257304632	SMLLYDHOHGEEDE-CHWSQXEVSA-N	307.350	-1.097	0	40	DAAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)Cn1cc(CO)nn1	585287913	HNPKOWCAFHIYPH-WZRBSPASSA-N	314.342	-1.342	0	40	DAAB	
CC(=O)Nc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@@H]2O)cc1	19943177	MWORTZMMHPGPGD-IKOXMDCHSA-N	312.322	-1.143	0	40	DAAB	
CS(=O)(=O)N1CCN(Cc2cnccn2)C[C@@H](C(N)=O)C1	257219641	DHNGHBKEDNIPPS-SNVBAGLBSA-N	313.383	-1.345	0	40	DAAB	
NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@@H](N)[C@H](O)[C@H]2O)[C@H](N)C[C@@H]1O	77311602	QBWLTQZEVUXXSR-WKXIZZSJSA-N	306.363	-4.086	0	40	DAAB	in-vitro
O=C(N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O)OCc1ccccc1	4293836	FRTOTMQAWIIMKK-IEECTRCBSA-N	313.306	-1.287	0	40	DAAB	
NCCC(=O)N1CCOC[C@](O)(CNC(=O)c2cnccn2)C1	257236807	HDVZRUXHMXCPCM-AWEZNQCLSA-N	323.353	-1.855	0	40	DAAB	
O=C(N[C@H]1CCS(=O)(=O)C1)C(=O)N[C@@H]1CCS(=O)(=O)C1	12363431	HVUDWKHJTKASIX-OCAPTIKFSA-N	324.380	-2.407	0	40	DAAB	
C[C@@H](N)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)O	2242723	ZHRZLXZJVUFLNY-WCTZXXKLSA-N	302.331	-2.068	0	40	DAAB	
COc1cc(O)cc(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	13376213	SJBWDSQCMPAGHA-ZOLYEBIHSA-N	302.279	-1.421	0	40	DAAB	biogenic,in-vitro
Cn1nnnc1SCC(=O)NC[C@H](O)Cn1ccccc1=O	206888193	KTXUDLCBALCZMY-VIFPVBQESA-N	324.366	-1.359	0	40	DAAB	
COCCNC(=O)[C@H]1CN(S(C)(=O)=O)Cc2cncn21	247532501	PHBCQSPWIIMBOU-SNVBAGLBSA-N	302.356	-1.038	0	40	DAAB	
O=C(OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1O	2104398	DTKRGJZNRMIPRF-WRWGMCAJSA-N	302.279	-2.015	0	40	DAAB	
CCS[C@H]([C@@H](O)[C@H](O)[C@H](O)CO)n1ccc(=O)[nH]c1=O	5201358	JGRHVLNUBNJTHX-SFKDOBOXSA-N	306.340	-2.137	0	40	DAAB	
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)n1C	5759790	OOZJGLBKRDCXSQ-PMIHUYOWSA-N	317.298	-2.999	0	40	DAAB	
NCC(=O)N1CCOC[C@](O)(CNC(=O)c2cscn2)C1	257317064	VIFATYVGOJNSRQ-LBPRGKRZSA-N	314.367	-1.579	0	40	DAAB	
O=C1CN([C@H]2CCCC[C@@H]2N2CC(=O)NC(=O)C2)CC(=O)N1	19366545	NFOMSYBJOILKIS-UWVGGRQHSA-N	308.338	-1.786	0	40	DAAB	
N[C@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	5113200	BFSYFTQDGRDJNV-QCNRFFRDSA-N	308.331	-3.198	0	40	DAAB	
Cn1c(Cn2cnc3c(cnn3C)c2=O)cc(=O)n(C)c1=O	11540966	KDSNAJOOPXOLJJ-UHFFFAOYSA-N	302.294	-1.424	0	40	DAAB	
CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)C2	19331776	QHBVWTVNOPLZPK-ZTQDZDOOSA-N	316.398	-2.204	0	40	DAAB	
CC(=O)N1CCN(C(=O)[C@@H](C)NC[C@H]2CN(C)CCO2)CC1	72267923	OUMAYMMMCYOQRP-OCCSQVGLSA-N	312.414	-1.014	0	40	DAAB	
O=S1(=O)CC[C@H](N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)C1	225704825	RWIWVPSAAGHZNG-RNJXMRFFSA-N	310.422	-1.471	0	40	DAAB	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1Br	4534241	WOVKYSAHUYNSMH-DSYKOEDSSA-N	307.100	-1.060	0	40	DAAB	in-vitro
CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@@H](O)[C@H](O)CO)C2=O	19322881	XYMHZKLJMGSBGX-CITULBKGSA-N	300.355	-2.386	0	40	DAAB	biogenic
O=C1NC(=O)[C@@H](CC(=O)N2CCN(c3ncccn3)CC2)N1	42812493	RMPZQJKYBMEGJY-SECBINFHSA-N	304.310	-1.277	0	40	DAAB	
CS(=O)(=O)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1	514289992	QSPNVMHQSUMTJH-SFYZADRCSA-N	319.364	-1.235	0	40	DAAB	biogenic,in-vitro
O=c1nc(N2CCCCC2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5496466	ZETWZDBQLQYZNC-WKSBVSIWSA-N	311.338	-1.155	0	40	DAAB	
O=C(O)CN1CCOC[C@](O)(CNC(=O)c2cnccn2)C1	257327771	XCPYOKYGVFOYNN-ZDUSSCGKSA-N	310.310	-1.646	0	40	DAAB	
CNC(=O)NC(=O)CN1CCCC[C@@H]1CNS(C)(=O)=O	30589495	MOQBMMIVCKBCOB-SECBINFHSA-N	306.388	-1.154	0	40	DAAB	
COCCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cc(C)c(N)nc1=O	95950114	GUEIFVRYWPOXHJ-WDCWCFNPSA-N	315.326	-1.584	0	40	DAAB	
COC(=O)Cn1c(-n2ccnc2)nc2c1c(=O)n(C)c(=O)n2C	90268	KAFOAVSWXDPFOR-UHFFFAOYSA-N	318.293	-1.208	0	40	DAAB	
Nc1nc2c(ncn2COCCOP(=O)(O)O)c(=O)[nH]1	2569523	KUOAJOVOKFATQE-UHFFFAOYSA-N	305.187	-1.215	0	40	DAAB	in-vitro
CC(=O)OC[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	4823975	RMIAANGDAQJRIT-HAVGOBCSSA-N	309.282	-1.409	0	40	DAAB	
CN(CC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1)S(C)(=O)=O	107351299	HTNJVEOELMTDMK-VXGBXAGGSA-N	319.427	-1.065	0	40	DAAB	
CN1C(=O)[C@@H]2[C@@H](N=C(NCCN3CCOCC3)N2C)N(C)C1=O	6792391	JQHQRRPEANZWAX-QWRGUYRKSA-N	324.385	-1.572	0	40	DAAB	
Nc1ccn([C@@H]2O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H]2O)c(=O)n1	61947659	GSRRMZKNGWBOAT-XVFCMESISA-N	323.283	-2.736	0	40	DAAB	
CC[C@@H](O)CN1CCN(C(=O)CN2CCCS2(=O)=O)CC1	84733437	ICUVKMLVRMAMPP-GFCCVEGCSA-N	319.427	-1.063	0	40	DAAB	
O=S(=O)(N1CCOCC1)N1C[C@@H](O)[C@H](N2CCCC2)C1	257236573	HCUHCKAGEKBAPH-VXGBXAGGSA-N	305.400	-1.296	0	40	DAAB	
COCCNC(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	22404814	DXQMDEDXIZBCFI-SECBINFHSA-N	317.367	-1.086	0	40	DAAB	
NC(=O)C(NC(=O)C1CCN(CC(F)(F)F)CC1)C(N)=O	45063198	OXEDGGMYNFGXFO-UHFFFAOYSA-N	310.276	-1.284	0	40	DAAB	
Cn1cc(NC(=O)N2CCN(S(N)(=O)=O)CC2)ccc1=O	65496722	DLFAVFADMGHADI-UHFFFAOYSA-N	315.355	-1.262	0	40	DAAB	
O=C(NC(CO)(CO)CO)c1coc(=O)c(Br)c1	5532862	MMDWOLAPTCFKCS-UHFFFAOYSA-N	322.111	-1.152	0	40	DAAB	
COCC(=O)N1CCO[C@@]2(COCCN(S(C)(=O)=O)C2)C1	96076883	RYSRERBPPQLQTI-LBPRGKRZSA-N	322.383	-1.478	0	40	DAAB	
N=c1ccn2c(n1)O[C@@H]1[C@H](O)[C@H](COP(=O)(O)O)O[C@H]12	1569992316	RFDMQLYQQYSJMZ-MLQRGLMKSA-N	305.183	-1.509	0	40	DAAB	
Cn1cc(/C=C/C(=O)N2CC[C@H](C(N)=O)C2)c(=O)n(C)c1=O	41129219	KYXIVINHELSOGO-NWALNABHSA-N	306.322	-1.569	0	40	DAAB	
CN1CCC(N(C)CC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)CC1	585286514	ZGMNZQJXQAEGKB-BZPMIXESSA-N	301.387	-1.751	0	40	DAAB	
CCOC(=O)CNc1nnnn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5811576	VJYDCIQASGUGEE-DHJWIAQBSA-N	303.275	-2.740	0	40	DAAB	
CC(=O)NC[C@]1(O)CCN(C(=O)Cn2cc(C)cn2)C[C@H]1O	257216999	CXAZWLRLJNAYEX-TZMCWYRMSA-N	310.354	-1.348	0	40	DAAB	
Cn1c(=O)c2c(nc(N3CCNCC3)n2CC(N)=O)n(C)c1=O	287536	RYUPHQCQIQIGSI-UHFFFAOYSA-N	321.341	-2.671	0	40	DAAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)CN2CCCC2=O)C1	257341599	ZKZWSULIIQJZQN-LBPRGKRZSA-N	324.381	-1.338	0	40	DAAB	
Cn1c(=O)c2c(nc(NCCN3CCOCC3)n2C)n(C)c1=O	19842859	NOCGKNGPJDQHTB-UHFFFAOYSA-N	322.369	-1.285	0	40	DAAB	biogenic
C[C@@]1(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)CCS(=O)(=O)C1	225703923	GHQQNJDMPOEFNX-KHQFGBGNSA-N	324.449	-1.081	0	40	DAAB	
CNC(=O)CN1CCOC[C@](O)(CNC(=O)c2cnccn2)C1	257287819	PRQKISRIRDBPOJ-AWEZNQCLSA-N	323.353	-1.984	0	40	DAAB	
Cc1cn([C@@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	6523446	GYOZYWVXFNDGLU-RNJXMRFFSA-N	322.210	-1.397	0	40	DAAB	biogenic
CN(CCCC[C@H](NC(=O)CO)C(=O)OCC(=O)O)C(=O)O	263583756	YPISAPZEJTWIID-QMMMGPOBSA-N	320.298	-1.129	0	40	DAAB	
CC(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C1	643913196	KASWNACUFBVZFV-REWJHTLYSA-N	305.371	-1.131	0	40	DAAB	
O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1	3869889	JSRLJPSBLDHEIO-VMHSAVOQSA-N	308.183	-1.706	0	40	DAAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@]1(CO)NN=C(c2ccccc2)S1	4018027	ZMFRZOKASUHFPF-DCQANWLSSA-N	314.363	-1.552	0	40	DAAB	
COc1ccc(CNC(=O)NC(C(N)=O)C(N)=O)c(OC)c1	56454498	UAPNKTQNFMEHQI-UHFFFAOYSA-N	310.310	-1.158	0	40	DAAB	
O=C(CN1CCOCC1)NC1=Nc2ncccc2C(=O)NN1	16958504	DKQAGPLBXLAEHV-UHFFFAOYSA-N	304.310	-1.235	0	40	DAAB	
COC(=O)[C@@]1(O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	26254851	BKZQMWNJESHHSA-MIDKXNQYSA-N	323.298	-3.783	0	40	DAAB	in-vitro
O=C1CCC(=O)N1CN1CCN(CN2C(=O)CCC2=O)CC1	19681997	IPUMJHUAPDUNRD-UHFFFAOYSA-N	308.338	-1.183	0	40	DAAB	
CNC(=O)NC(=O)[C@H](C)N1CCC(NS(C)(=O)=O)CC1	40477842	BFUVXCXORCPVPQ-QMMMGPOBSA-N	306.388	-1.156	0	40	DAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1NN=C(c2ccccc2)S1	4154610	CCCOUCVZDANISP-VDWIVTDKSA-N	314.363	-1.553	0	40	DAAB	
CN1C(=O)[C@@H]2[C@H](N=C(NCCN3CCOCC3)N2C)N(C)C1=O	6792367	JQHQRRPEANZWAX-WDEREUQCSA-N	324.385	-1.572	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCNN	19170919	JOTUPEINRIGGTA-UHFFFAOYSA-N	307.358	-1.123	0	40	DAAB	
NC(=O)NC(=O)CN1CCc2ncnc(N3CCOCC3)c2C1	65534570	OVVZOVQPIQCNIY-UHFFFAOYSA-N	320.353	-1.134	0	40	DAAB	
CCOC(=O)NCCNS(=O)(=O)[C@@H]1CCS(=O)(=O)C1	217361434	RLZLYAGIKFGZNR-MRVPVSSYSA-N	314.385	-1.161	0	40	DAAB	
NCCC(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)nc(N)nc32)C1	257199690	AANBLFXQXKRTOF-BQBZGAKWSA-N	306.330	-1.916	0	40	DAAB	
CC(=O)Nc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	4119079	MWORTZMMHPGPGD-MBJXGIAVSA-N	312.322	-1.143	0	40	DAAB	
COC(=O)C[C@H]1C(=O)NCCN1C(=O)CN1CCN(C)CC1	20800260	CHSSFIDBOPMZFL-NSHDSACASA-N	312.370	-1.876	0	40	DAAB	
O=C(CN1CCN(CC(=O)NC2CC2)CC1)NC(=O)NC1CC1	23253615	WNOPNVCGXPLYEZ-UHFFFAOYSA-N	323.397	-1.129	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2ccc(C(=O)N3CC[C@@H](C(N)=O)C3)nc21	53894174	IXYYLTXUFQVCKN-SSDOTTSWSA-N	317.305	-1.431	0	40	DAAB	
CCC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)CO)C2=O	19325672	XSUMRQQAJPOWNQ-AAMGGAMTSA-N	314.382	-1.996	0	40	DAAB	
CC(C)(N)C(=O)N1CCOC[C@@](O)(CNS(C)(=O)=O)C1	257227298	FOPAYLMFVKTLDK-LLVKDONJSA-N	309.388	-2.137	0	40	DAAB	
CN(C)c1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4718462	ASFQZUKBYFITHP-TXRROPDSSA-N	310.314	-1.914	0	40	DAAB	
COCC(=O)NC[C@H]1OC[C@@H](NC2CCN(C)CC2)[C@@H]1O	96296137	BAMIMZJJGNFRSB-BZPMIXESSA-N	301.387	-1.439	0	40	DAAB	biogenic,in-vitro
O=c1ccc2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2o1	253623011	VPAOSFFTKWUGAD-XKNKYKOPSA-N	324.285	-1.028	0	40	DAAB	
O=C(Cn1cc(CO)nn1)N1CC[C@](O)(CN2CCCC2)C1	257240825	HVIKNIWHIPPRFU-AWEZNQCLSA-N	309.370	-1.170	0	40	DAAB	
O=c1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	3870257	DJJCXFVJDGTHFX-IHBLQFBFSA-N	324.182	-2.735	0	40	DAAB	
CN(NO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	4127867	XLYHJYGORQIMGT-ZOLYEBIHSA-N	300.311	-1.641	0	40	DAAB	
CCS[C@@H]([C@H](O)[C@H](O)[C@H](O)CO)n1ccc(=O)[nH]c1=O	5201354	JGRHVLNUBNJTHX-QQRDMOCMSA-N	306.340	-2.137	0	40	DAAB	
Cn1nc2c(cc1=O)CN(Cc1cc(=O)n(C)c(=O)n1C)CC2	76064735	FLSWBYHGXJDWLE-UHFFFAOYSA-N	317.349	-1.264	0	40	DAAB	
CN(C)c1nc(CNC(=O)Cn2cncn2)nc(N(C)C)n1	575605708	DFBBGUSTGMHATA-UHFFFAOYSA-N	305.346	-1.089	0	40	DAAB	
CCn1c(=O)[nH]c(=O)c2cc(C(=O)N3CCNC(=O)C3)cnc21	32194502	YWDUVXAYLKOMIT-UHFFFAOYSA-N	317.305	-1.323	0	40	DAAB	
CC(=O)N1CCN(S(=O)(=O)c2cnc(O)[nH]c2=O)CC1	32876595	ZSZVEMYDNXFBCF-UHFFFAOYSA-N	302.312	-1.672	0	40	DAAB	
CNC(=O)[C@@H]1COC2(CN(C(=O)c3ccnnc3)C2)CN1C	585094418	HIGAMGFCYKMVSC-NSHDSACASA-N	305.338	-1.252	0	40	DAAB	
COc1ncnc2c(N[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)ncnc12	5810272	GJKFEQPZRZBOJH-XTUIFYDRSA-N	309.282	-1.721	0	40	DAAB	
CC(=O)NC1CCN(C[C@]2(O)CCN(S(C)(=O)=O)C2)CC1	257279401	OGJZKRNFVYOFCE-CYBMUJFWSA-N	319.427	-1.017	0	40	DAAB	
COC(=O)[C@]1(O)C[C@@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O1	4293695	BKZQMWNJESHHSA-GTUZAKOVSA-N	323.298	-3.783	0	40	DAAB	
O=C1NC(=O)C2(CCN(C(=O)Cn3ccc(=O)[nH]c3=O)CC2)N1	97529116	IXJACUGWBSJTIR-UHFFFAOYSA-N	321.293	-2.263	0	40	DAAB	
Cn1c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c21	8627915	HPKQEMIXSLRGJU-PXMDKTAGSA-N	313.270	-2.971	0	40	DAAB	
CSc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[nH]1	5544770	XBUKSMTYONJOSY-MELKFHRFSA-N	319.339	-2.296	0	40	DAAB	
CC(=O)N1CN(C(C)=O)[C@H](N(C)[N+](=O)[O-])[C@@H]1N(C)[N+](=O)[O-]	18152371	RRTVASLDNBVRCH-DTORHVGOSA-N	304.263	-1.446	0	40	DAAB	
CS(=O)(=O)N1CCC(C(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	23027365	UDXPTHJFQIEFGI-SNVBAGLBSA-N	324.424	-1.039	0	40	DAAB	
CS(=O)(=O)N1CCC[C@H](C(=O)N[C@H]2CCS(=O)(=O)C2)C1	242581783	CHQGAPQAWMOZDT-UWVGGRQHSA-N	324.424	-1.039	0	40	DAAB	
NC(=O)CN1CCOC[C@](O)(CNC(=O)c2cscn2)C1	257332031	XVLOVPOJKFSCII-LBPRGKRZSA-N	314.367	-1.579	0	40	DAAB	
Cc1cn([C@H]2O[C@@H]([C@H](O)C(N)=O)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O	1703325	QFDUKPUJGSMVJN-ZQJGQCQESA-N	301.255	-3.690	0	40	DAAB	
O=C(O)CN(CCCCN(CC(=O)O)CC(=O)O)CC(=O)O	4683946	ZIMXAFGAUMQPMG-UHFFFAOYSA-N	320.298	-1.291	0	40	DAAB	
COCCN1C(=O)/C(=C\NCCNC(C)=O)C(=O)NC1=S	6905323	ROZRPQANSBGUIO-CLFYSBASSA-N	314.367	-1.514	0	40	DAAB	
Cn1c(=O)c2[nH]c(N3CCN(CCO)CC3)nc2n(C)c1=O	19973825	MFMUXBMPMXPWAT-UHFFFAOYSA-N	308.342	-1.925	0	40	DAAB	
NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@H](O)[C@@H]1O	45076909	SYJXFKPQNSDJLI-AYDOOXOSSA-N	322.362	-5.116	0	40	DAAB	
NC(=O)CN1CCC(NC(=O)N[C@H]2CCS(=O)(=O)C2)CC1	48234651	XVIGEWOORLAOSP-JTQLQIEISA-N	318.399	-1.578	0	40	DAAB	
O=S1(=O)CC[C@H](CN2C(=S)N[C@H]3CS(=O)(=O)C[C@H]32)C1	12175659	WFZJECKGSCRQAZ-HRDYMLBCSA-N	324.449	-1.223	0	40	DAAB	
Cn1c(=O)c2c(nc(CCN3CCNCC3)n2C)n(C)c1=O	82517422	QYIXUBVTFNIAHN-UHFFFAOYSA-N	306.370	-1.582	0	40	DAAB	
CC(=O)N1CCN(C(=O)NCCCNS(C)(=O)=O)CC1	89954498	AGHZMKMNODIARX-UHFFFAOYSA-N	306.388	-1.201	0	40	DAAB	
C[C@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@@H](C)O1	13131149	DSGLJKKPVNWPNL-DTORHVGOSA-N	317.367	-1.118	0	40	DAAB	
NS(=O)(=O)N1CCC(C(=O)NCCNC(=O)C2CC2)CC1	65407491	MDJILTIYZHZIPV-UHFFFAOYSA-N	318.399	-1.456	0	40	DAAB	
Cn1c(N)c(C(=O)COC(=O)[C@H]2CCC(=O)N2)c(=O)n(C)c1=O	3248521	RVPNUDFZHXWNLN-ZCFIWIBFSA-N	324.293	-2.329	0	40	DAAB	
O=C1C[C@@H](c2ccc(O)cc2)[C@@]2(O1)C(=O)O[C@H]([C@@H](O)CO)[C@H]2O	31539790	JVCLQSJXGOABTC-RDLJXHAISA-N	324.285	-1.199	0	40	DAAB	
OCCN1CNC(=S)N(N2CN(CCO)CNC2=S)C1	14165231	CDRKKBSTNDNZGG-UHFFFAOYSA-N	320.444	-2.300	0	40	DAAB	
O=c1[nH]c(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1Br	2567878	AGFIRQJZCNVMCW-TYQACLPBSA-N	323.099	-2.089	0	40	DAAB	
C[C@@H]1COC[C@@H](C)N1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	77370384	BVVJHKWCPKTKIG-RKDXNWHRSA-N	310.354	-1.042	0	40	DAAB	
Nc1nc(N)nc(CCSCCc2nc(N)nc(N)n2)n1	16136361	HXKDZSGEPXIIFC-UHFFFAOYSA-N	308.375	-1.096	0	40	DAAB	
CC(C)NC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1	20464762	HAMVWCFNXJQRMP-MROQNXINSA-N	317.386	-1.485	0	40	DAAB	biogenic,in-vitro
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1NN=C(c2ccccc2)S1	247725164	CCCOUCVZDANISP-CCJOIDDDSA-N	314.363	-1.553	0	40	DAAB	
O=c1cccc2n1C[C@H]1C[C@H]2CN([C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)C1	250210818	YZULSPRIHDHBPE-RDBJTGNASA-N	322.361	-1.294	0	40	DAAB	
COCC(=O)N[C@@H]1[C@@H](O)CO[C@@H]1Cn1cc(COC)nn1	1549159149	DPMLQEARNQCPSO-HOSYDEDBSA-N	300.315	-1.685	0	40	DAAB	
CN[C@H]1[C@H](CO)O[C@H](n2cnc3c(N(C)C)ncnc32)[C@@H]1O	4963402	DVXGTBWBYFEERZ-YEGAWUFVSA-N	308.342	-1.269	0	40	DAAB	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@]2(N1)[C@@H]4O)[C@@]3(O)CO	2061000567	CFMYXEVWODSLAX-DGFNHGNBSA-N	319.270	-5.310	0	40	DAAB	
CN1CCN(c2c(NCCN3CCOCC3)c(=O)c2=O)CC1	101683429	JDPIIRIXVPBFLW-UHFFFAOYSA-N	308.382	-1.222	0	40	DAAB	
COCCN1CCC[C@H]1CNC(=O)Cn1ccc(=O)n(C)c1=O	69509700	FTDUCYHPZORBEG-LBPRGKRZSA-N	324.381	-1.226	0	40	DAAB	
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4536053	BIXYYZIIJIXVFW-HAVMAKPUSA-N	301.690	-1.327	0	40	DAAB	
CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)C2	19324479	QHBVWTVNOPLZPK-IWDFQWHHSA-N	316.398	-2.204	0	40	DAAB	
NC(=O)CN1C(=O)[C@@](O)([C@H]2SC(N)=NC2=O)c2ccccc21	101476773	ZHMYNLOXHACJOW-ZANVPECISA-N	320.330	-1.337	0	40	DAAB	
CC(C)[C@H](CNC(=O)NC(C(N)=O)C(N)=O)N1CCOCC1	48448055	TYGSNLKWMXFIBD-VIFPVBQESA-N	315.374	-2.018	0	40	DAAB	
CCOC(=O)[C@@H](CO)c1nc2c([nH]c1=O)c(=O)n(C)c(=O)n2C	17379520	FVUORAMBNOOBRH-LURJTMIESA-N	324.293	-2.041	0	40	DAAB	
CCOC(=O)C[C@@H](NC(=O)C[C@@H](N)C(=O)O)C(=O)OCC	1709636	IRRORVYDQGKBDU-HTQZYQBOSA-N	304.299	-1.211	0	40	DAAB	
OC[C@@H](O)[C@@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@@H]1O	4897571	HRTDDKRBZFMLDT-NEIIFZKFSA-N	314.323	-1.539	0	40	DAAB	
CS(=O)(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)N2CCOCC2)C1	96253251	QCIQKJGUCQSVAK-OUAUKWLOSA-N	304.368	-1.106	0	40	DAAB	
COCCO[C@@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@H](CO)[C@H]1O	230402265	NEVQCHBUJFYGQO-SVDPJWKOSA-N	316.310	-1.873	0	40	DAAB	
CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cc(OC)nc(OC)n1	1848352409	JUEASOJTHXXARL-SCZZXKLOSA-N	323.353	-1.100	0	40	DAAB	
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](N)CC[P@](C)(=O)O)C(=O)O	5882912	GINJFDRNADDBIN-BIIVOSGPSA-N	323.286	-1.302	0	40	DAAB	biogenic
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@]13CS(=O)(=O)C[C@@]53[C@@H]42	104284072	FHPIPLVXIYZOPV-IZWSEADMSA-N	307.331	-1.635	0	40	DAAB	
CN1C(=O)NC(=O)[C@](O)([C@@]2(O)C(=O)NC(=O)N(C)C2=O)C1=O	140021647	WIMQEQRWPNJYRH-NXEZZACHSA-N	314.210	-4.135	0	40	DAAB	
COc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(C=O)c(=O)n1C	5760803	UWBPJUSXYAPEIO-FDDDBJFASA-N	315.282	-2.548	0	40	DAAB	
CCN1CCC[C@H]1CNC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12408296	IKYAMEFFSYOMCL-QMMMGPOBSA-N	309.326	-1.398	0	40	DAAB	
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1[C@@H](O)[C@@H](O)CO	71789683	SQVRNKJHWKZAKO-YULWYQLHSA-N	309.271	-3.872	0	40	DAAB	in-vitro
COCCC(=O)N1CCN(S(C)(=O)=O)C[C@H](C(N)=O)C1	257327839	XCZCWUYXIHVOML-SECBINFHSA-N	307.372	-1.772	0	40	DAAB	
CCn1c(C)cn2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc12	4314177	FCEWHHOPVMZQKP-UHFFFAOYSA-N	304.310	-1.037	0	40	DAAB	
CN1CCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC1	36065940	UQRZYQCPROUHSL-UHFFFAOYSA-N	302.356	-1.980	0	40	DAAB	
O=C(c1cnc(O)nc1O)N1CC[C@@](O)(CN2CCOCC2)C1	257299845	RRVKGICXQKUIIS-CQSZACIVSA-N	324.337	-1.203	0	40	DAAB	
CC(=O)NC[C@]1(O)CN(C(=O)CNS(C)(=O)=O)C[C@H]1O	257343247	ZSCLAAFQVAGDNB-SCZZXKLOSA-N	309.344	-3.394	0	40	DAAB	
O=C(NCO)NCOCn1c(=O)n(CO)c(=O)n(CO)c1=O	1628592	PITHXAIPACLKNH-UHFFFAOYSA-N	321.246	-4.748	0	40	DAAB	
O=S1(=O)CC[C@@H](CN2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)C1	12175661	WFZJECKGSCRQAZ-CIUDSAMLSA-N	324.449	-1.223	0	40	DAAB	
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](N)C[C@H]2N)[C@@H](N)C[C@@H]1O	575168147	QBWLTQZEVUXXSR-WSOCWGTFSA-N	306.363	-4.086	0	40	DAAB	
Cc1cc(N2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)ncn1	257251760	JSCDWLNFWBSOOS-SNVBAGLBSA-N	313.383	-1.032	0	40	DAAB	
Cc1nn(C)cc1CNC(=O)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12390158	GCIKOOXJQABZEU-UHFFFAOYSA-N	306.282	-1.640	0	40	DAAB	
Cn1cc(S(=O)(=O)N2CCC3(CC2)NC(=O)NC3=O)cn1	56034959	URCQSWQOJGBLMT-UHFFFAOYSA-N	313.339	-1.217	0	40	DAAB	
Cn1ccnc1CN[C@@H]1CO[C@H](CNS(C)(=O)=O)[C@H]1O	77264571	KQSQNUMVVLNMKJ-KKZNHRDASA-N	304.372	-1.813	0	40	DAAB	biogenic,in-vitro
COC[C@H]1CCCN1C[C@@H]1OC[C@H](NS(C)(=O)=O)[C@H]1O	514289081	SNBJSZWTHJQWKS-NOOOWODRSA-N	308.400	-1.225	0	40	DAAB	biogenic,in-vitro
OC[C@@H]1O[C@H](n2cnc3c(=S)nc(O)[nH]c32)[C@@H](O)[C@@H]1O	17422826	NWYWQXDBECLBTR-HFXAWCPLSA-N	300.296	-1.194	0	40	DAAB	
COC(=O)CNc1ccn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	5461200	QMVMWICVWLSEBL-AOCCWBLSSA-N	315.282	-2.560	0	40	DAAB	
C[C@H](C(=O)NC(=O)NC1CC1)N1CCN(S(C)(=O)=O)CC1	44891775	WDMQKZQLWVHYGW-SECBINFHSA-N	318.399	-1.060	0	40	DAAB	
O=C(O)CN(CC(=O)O)[C@H]1C[C@H]1N(CC(=O)O)CC(=O)O	23477168	DZLFLJYBLLZASY-KNVOCYPGSA-N	304.255	-1.930	0	40	DAAB	
CC(=O)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	197426679	DDMBYMQDYQAZRZ-RKQHYHRCSA-N	314.290	-1.227	0	40	DAAB	biogenic,in-vitro
Nc1ncnc2c1nc(Cl)n2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	1582591	MHDPPLULTMGBSI-ICKFSKTQSA-N	301.690	-1.327	0	40	DAAB	
Cn1cc(/C=C/C(=O)N2CCC(C(N)=O)CC2)c(=O)n(C)c1=O	25951727	QRXVHLLQDXZLKV-ONEGZZNKSA-N	320.349	-1.179	0	40	DAAB	
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	4097484	QYNRIDLOTGRNML-IGQSMMPPSA-N	312.271	-4.758	0	40	DAAB	biogenic,in-vitro
O=C(/C=C/c1ccccc1)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO	105377648	WAFHLLSBJPHRRK-ANPMPUSYSA-N	312.318	-1.321	0	40	DAAB	
C[C@@]1(O)CN(C(=O)CN)CC[C@H]1n1cnc2c(N)ncnc21	257290503	QDEZVUGCJBLZEB-AMIZOPFISA-N	305.342	-1.108	0	40	DAAB	
O=C(c1ccc(=O)[nH]n1)N1CC[C@@](O)(CN2CCOCC2)C1	257327022	WZOCUOGTIYJIPX-CQSZACIVSA-N	308.338	-1.321	0	40	DAAB	
CNC(=O)[C@H]1COC2(CN(C(=O)c3ncccn3)C2)CN1C	247961249	DXMQZYYATHOJFF-SNVBAGLBSA-N	305.338	-1.252	0	40	DAAB	
CCCCC(C1C(=O)NC(=O)NC1=O)C1C(=O)NC(=O)NC1=O	5417707	SBZRUOCGQADPRQ-UHFFFAOYSA-N	324.293	-1.243	0	40	DAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1Br	44608147	AGFIRQJZCNVMCW-BYPJNBLXSA-N	323.099	-2.089	0	40	DAAB	in-vitro
CSc1nc2c(=O)[nH]cnc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	3212719	GJGPCJBVULGMHJ-DEGSGYPDSA-N	314.323	-1.547	0	40	DAAB	
CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N(C)CCN(C)C)[C@H]1O	22922224	IECJFOYJAGQCPD-NJMOYASZSA-N	316.402	-1.348	0	40	DAAB	biogenic,in-vitro
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	12658357	KZELNMSPWPFAEB-UMMCILCDSA-N	315.311	-2.024	0	40	DAAB	biogenic,in-vitro
CC(C)[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O	13507523	HJXBLWNEFLKSSL-XVKPBYJWSA-N	303.315	-1.480	0	40	DAAB	
CS(=O)(=O)N1CCN(Cc2c[nH]cn2)C[C@H](C(N)=O)C1	257327323	XAYDNKDHXNVTPM-VIFPVBQESA-N	301.372	-1.412	0	40	DAAB	
N[C@@H](CC[C@@H](O)CNC[C@H](O)CC[C@H](N)C(=O)O)C(=O)O	5113891	COYAOJMPFAKKAM-IMSYWVGJSA-N	307.347	-2.318	0	40	DAAB	in-vitro
COCC(=O)N1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	40540690	LVFROXUNAAUDGH-UHFFFAOYSA-N	310.354	-1.625	0	40	DAAB	
COCCN(CCO)CC(=O)N1CCN(S(C)(=O)=O)CC1	65499731	ZASPIWFUPBWLHT-UHFFFAOYSA-N	323.415	-1.969	0	40	DAAB	
Cn1nc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)ccc1=O	253398082	GLULPGTUQSBQQK-UHFFFAOYSA-N	319.321	-1.063	0	40	DAAB	
O[C@H]1[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]1CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	4097485	QYNRIDLOTGRNML-RKCFYCSTSA-N	312.271	-4.758	0	40	DAAB	biogenic,in-vitro
COCC(=O)N1CCn2cc(CNS(C)(=O)=O)nc2C1	96068024	MXFIGMBDWDGTMT-UHFFFAOYSA-N	302.356	-1.079	0	40	DAAB	
CN(C)C[C@]1(O)CCN(C(=O)CN2CCN(CCO)CC2)C1	257218665	DEAHRZGEQNQVTN-OAHLLOKOSA-N	314.430	-1.879	0	40	DAAB	
CNC(=O)c1cc(S(=O)(=O)N2CC[C@H](C(N)=O)C2)cn1C	56089311	DAPFFYJKCYBHTN-QMMMGPOBSA-N	314.367	-1.119	0	40	DAAB	
Cc1cn([C@@H]2C[C@H](NS(C)(=O)=O)[C@H](CO)O2)c(=O)[nH]c1=O	4593504	MLDWQMDNVAIVJS-CIUDSAMLSA-N	319.339	-1.957	0	40	DAAB	
CC(=O)NCCNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	40489797	POYQDYYANNLNRW-UHFFFAOYSA-N	319.321	-1.502	0	40	DAAB	
COCCNC(=O)N[C@H]1CO[C@@H](CN2CCN(C)CC2)[C@@H]1O	514288627	JHMSBRZRGKOPQC-RWMBFGLXSA-N	316.402	-1.692	0	40	DAAB	biogenic,in-vitro
CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)C[C@@H]1[C@H](O)[C@H](O)CO	3850707	MVRBVXKQSYKAGV-PVPNSNEASA-N	307.299	-3.208	0	40	DAAB	
CCN1CC2(C1)CN(C(=O)CCNC(C)=O)C[C@H]1C[C@@H](O)CN12	514288752	DOQWJZUWBFOGIB-ZIAGYGMSSA-N	324.425	-1.136	0	40	DAAB	biogenic,in-vitro
O=C1C[C@@H](c2ccc(O)cc2)[C@]2(O1)C(=O)O[C@H]([C@@H](O)CO)[C@H]2O	31539795	JVCLQSJXGOABTC-LNIFFDGFSA-N	324.285	-1.199	0	40	DAAB	biogenic,in-vitro
C[C@@H](C(=O)NC(N)=O)N1CCN(C(=O)CN2CCCC2)CC1	69622383	WSBDLGBEYPRELQ-NSHDSACASA-N	311.386	-1.190	0	40	DAAB	
C[C@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CCN1	88059712	IJEFFKHTVDYVSY-QMMMGPOBSA-N	302.356	-1.934	0	40	DAAB	
O=C(NCCO)C(C(=O)NCCO)[C@@H]1CCS(=O)(=O)C1	4064192	JBPRPMMLWZVNGV-MRVPVSSYSA-N	308.356	-2.746	0	40	DAAB	
O=c1[nH]c(=O)c2[nH]c(=O)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1	13524035	XRFDFDQNRIGZOW-UMMCILCDSA-N	300.227	-3.682	0	40	DAAB	in-vitro
C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCC(O)CC1	23993311	YVKFFASLTTWNBY-QMMMGPOBSA-N	310.354	-1.306	0	40	DAAB	
NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2ccccn2)CC1	20465592	AXEGARMICGZYMW-PAPYEOQZSA-N	308.382	-1.349	0	40	DAAB	biogenic,in-vitro
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[nH]1	5544758	BILFJOUETCPSRO-UBAFNQBPSA-N	303.271	-3.010	0	40	DAAB	
COc1cc(C=O)ccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	7974994	LPRNQMUKVDHCFX-MQLXINIDSA-N	314.290	-1.314	0	40	DAAB	endogenous,in-man
O=C(/C=C/c1ccccc1)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	105377641	WAFHLLSBJPHRRK-HTCCPUBCSA-N	312.318	-1.321	0	40	DAAB	
COCC(=O)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1	514290285	XBESVZIDLWGVGZ-BDAKNGLRSA-N	313.335	-1.022	0	40	DAAB	biogenic,in-vitro
COc1ccc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)cn1	257221813	DQQCFZZOHLCBHN-NXEZZACHSA-N	315.351	-1.175	0	40	DAAB	
O=C(/C=C/c1ccccc1)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4082798	WAFHLLSBJPHRRK-GOFQKQAOSA-N	312.318	-1.321	0	40	DAAB	biogenic
CN(C)S(=O)(=O)NCCn1nc(-n2cncn2)ccc1=O	96025214	RJQPEFTYELJAEN-UHFFFAOYSA-N	313.343	-1.780	0	40	DAAB	
CC(=O)NC[C@]1(O)CCN(C(=O)/C=C/c2cnn(C)c2)C[C@H]1O	585290738	WGAUSCVMIFXWFG-PRXHZCDDSA-N	322.365	-1.106	0	40	DAAB	
CN(CC(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1)S(C)(=O)=O	83857474	HTNJVEOELMTDMK-RYUDHWBXSA-N	319.427	-1.065	0	40	DAAB	
Cc1cc(CS(=O)(=O)N2CCN(C(=O)CO)CC2)no1	95468367	QUBFEMQYNWBSAN-UHFFFAOYSA-N	303.340	-1.051	0	40	DAAB	
C[C@H]1CN(C)C[C@@H]1NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	76058243	VTEAYDYKYVETHO-IUCAKERBSA-N	316.383	-1.688	0	40	DAAB	
CC(=O)Nc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	3897451	MWORTZMMHPGPGD-MRTXSQPYSA-N	312.322	-1.143	0	40	DAAB	
C[C@@H](O)[C@@H](C(=O)O)N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	5812394	XKGFBXMVLNFKCK-IWIVTLFVSA-N	310.259	-3.395	0	40	DAAB	
CN(C)C[C@@]1(O)CCCN(C(=O)CNS(C)(=O)=O)CC1	257318691	VOZWUPNEDGXEJF-GFCCVEGCSA-N	307.416	-1.159	0	40	DAAB	
Cn1cccc1C(=O)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1	585288071	OSSNYGLLHMSAQL-MCIONIFRSA-N	309.366	-1.097	0	40	DAAB	
O=C1CN([C@@H]2CCCC[C@H]2N2CC(=O)NC(=O)C2)CC(=O)N1	19359836	NFOMSYBJOILKIS-NXEZZACHSA-N	308.338	-1.786	0	40	DAAB	
CCN1CCN(CC(=O)N2CCN(C)C[C@@H](C(N)=O)C2)CC1	257223421	DXHKOAODPUOQDM-CYBMUJFWSA-N	311.430	-1.501	0	40	DAAB	
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)n1	12402859	SDWIOXKHTFOULX-AFCXAGJDSA-N	324.186	-2.895	0	40	DAAB	in-vitro
COc1cc(O)cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c1	13376212	SJBWDSQCMPAGHA-CLPYTZEMSA-N	302.279	-1.421	0	40	DAAB	biogenic,in-vitro
CN1CCC(N[C@@H]2CO[C@H](CNS(C)(=O)=O)[C@H]2O)CC1	77265409	LLCNGROOFCEEOZ-UTUOFQBUSA-N	307.416	-1.652	0	40	DAAB	biogenic,in-vitro
Nc1nc2c(nc(NO)n2[C@@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	4877144	RSXBCNVKGMXLHG-REZRJACNSA-N	314.258	-2.886	0	40	DAAB	
COc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(Cl)c(=O)n1C	5760740	OTCQUVHXGUGFGE-XNEQSKADSA-N	321.717	-1.707	0	40	DAAB	
Cn1c(=O)c2c(nc(N3CCCC3)n2C[C@@H](O)CO)n(C)c1=O	67713	YRARZMKWAXFKAG-SECBINFHSA-N	323.353	-1.613	0	40	DAAB	
CS(=O)(=O)NCC(=O)N[C@@H]1CC[C@@H](N2CCCC2)[C@@H]1O	257343438	ZTBGJPQJXVAFBS-CKYFFXLPSA-N	305.400	-1.361	0	40	DAAB	
COCCO[C@H]1[C@@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H](CO)[C@H]1O	98091901	NEVQCHBUJFYGQO-XNDJQWLSSA-N	316.310	-1.873	0	40	DAAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCN(c2cnccn2)CC1	25834508	IWRMPIMPOVHZBN-UHFFFAOYSA-N	316.321	-1.325	0	40	DAAB	
C[C@@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	3896916	PFXDJBDZVIIINF-BTXBGFNFSA-N	313.350	-1.830	0	40	DAAB	
NC(=S)c1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5519768	DQUZJPOAKSPPHH-HPUXTKQPSA-N	311.323	-1.928	0	40	DAAB	
O=C(O)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	247442774	XSSDYIMYZONMBL-OOTJXSFTSA-N	300.263	-1.437	0	40	DAAB	biogenic,in-vitro
CCS(=O)(=O)N[C@@H]1CC[C@@H](N2CCN(C(C)=O)CC2)[C@@H]1O	257265089	LXHSNBPVPLDADC-JHJVBQTASA-N	319.427	-1.018	0	40	DAAB	
O=C(O)COC(=O)CC[C@H](NC(=O)CO)C(=O)OCC(=O)O	725379498	KRAVLGABAOHGFF-LURJTMIESA-N	321.238	-2.501	0	40	DAAB	
C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O	3831504	LPQZKKCYTLCDGQ-XKSSXDPKSA-N	300.296	-1.523	0	40	DAAB	biogenic,in-man
N=C(N)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4963039	IKRPOTKBQWDNIA-FMRNTLLBSA-N	308.298	-2.091	0	40	DAAB	
C[C@]1(N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)CCS(=O)(=O)C1	6931077	GHQQNJDMPOEFNX-NRPADANISA-N	324.449	-1.081	0	40	DAAB	
CC(=O)NCCNC(=O)c1ccc2c(=O)n(C)c(=O)n(C)c2n1	24557616	YZHFPEFGTWNPHA-UHFFFAOYSA-N	319.321	-1.502	0	40	DAAB	
C[C@H](NS(C)(=O)=O)C(=O)N1CCN([C@H]2CCC[C@H]2O)CC1	107351341	FESLUSVKJVCOTR-SDDRHHMPSA-N	319.427	-1.018	0	40	DAAB	
Nc1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	3869817	NCMVOABPESMRCP-VMHSAVOQSA-N	307.199	-1.417	0	40	DAAB	
NC(=O)c1ccc(CNC(=O)Cn2ccc(=O)[nH]c2=O)cc1	40472990	QZDKKTJBGWSIET-UHFFFAOYSA-N	302.290	-1.048	0	40	DAAB	
O=C(/C=C/c1ccccc1)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	12876637	WAFHLLSBJPHRRK-PLBBBLGDSA-N	312.318	-1.321	0	40	DAAB	biogenic
CN(C)CCn1c(=O)c2c(ncn2C[C@@H](O)CO)n(C)c1=O	1321570	OKWMTFYIQTVMIC-SECBINFHSA-N	311.342	-2.189	0	40	DAAB	biogenic
Cn1nc2n(c(=O)c1=O)C[C@@]1(CCN(C(=O)C3CC3)C1)OC2	306128427	HADHZEAMXYXXBI-AWEZNQCLSA-N	306.322	-1.147	0	40	DAAB	
CN(CC(=O)N1CCN(CC(C)(C)O)CC1)S(C)(=O)=O	69841096	VIRHCXJWKOJCDT-UHFFFAOYSA-N	307.416	-1.207	0	40	DAAB	
NC(=O)C(C(N)=O)c1cc(N2CCC[C@@H](C(=O)O)C2)ncn1	225010217	RNLLLZIWEPKFTO-SSDOTTSWSA-N	307.310	-1.168	0	40	DAAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)OCCOCCOCCO	217418589	CKJDXWGKRVAFBI-SNVBAGLBSA-N	311.356	-1.075	0	40	DAAB	
CC(=O)NC1CCN(C[C@@]2(O)CCN(C(=O)CCN)C2)CC1	257246076	ISJGVRPWHHQTRT-HNNXBMFYSA-N	312.414	-1.101	0	40	DAAB	
NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	4879185	LOSRKKCSRWGBII-FMRNTLLBSA-N	310.266	-2.565	0	40	DAAB	
COc1ncnc2c(N[C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)ncnc12	5810269	GJKFEQPZRZBOJH-HLSLMNAFSA-N	309.282	-1.721	0	40	DAAB	
CSc1nc2c(ncn2[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17191037	GBYNCABPYXTMHP-UHTZMRCNSA-N	314.323	-1.547	0	40	DAAB	
CC[C@H]1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)CCO1	27114941	OFWPUQAFEGIONV-VIFPVBQESA-N	310.354	-1.040	0	40	DAAB	
O=S1(=O)CC[C@H](CN2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)C1	225704009	WFZJECKGSCRQAZ-HLTSFMKQSA-N	324.449	-1.223	0	40	DAAB	
CS(=O)(=O)N1CC(C(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)C1	257262599	LMAQJCRTLXWRLN-VXGBXAGGSA-N	317.411	-1.455	0	40	DAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1N1CCOCC1	4896470	OCCFWZSDRBJAHP-VWYCJHECSA-N	313.310	-1.986	0	40	DAAB	
NC12CNCCNCC(N)(CNCCNC1)CNCCNC2	22445731	UQQQAKFVWNQYTP-UHFFFAOYSA-N	314.482	-4.054	0	40	DAAB	in-vitro
CN(C)c1nc(N(C)C)nc(N2CC(=O)N(CC(=O)O)C2=N)n1	1832361	MVHLBUYHRXDONG-UHFFFAOYSA-N	322.329	-1.328	0	40	DAAB	
CC(C)NC(=O)NC[C@H]1O[C@@H](CC(=O)NC2CC2)[C@H](O)[C@@H]1O	8624422	YUENVDCKXVGOAI-JULQROHOSA-N	315.370	-1.148	0	40	DAAB	biogenic,in-vitro
O=S(=O)(N1CCCC1)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257319940	VURMLHWIWFRMLS-VXGBXAGGSA-N	305.400	-1.296	0	40	DAAB	
NCCCC(=O)N1C[C@H](O)[C@@H](n2cnc3c(N)nc(N)nc32)C1	257208622	BMWUACRRDLFZAB-YUMQZZPRSA-N	320.357	-1.526	0	40	DAAB	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	4499039	JADDQZYHOWSFJD-MOEZTCPLSA-N	308.298	-1.836	0	40	DAAB	in-vitro
Cn1ccc(CN2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)n1	257343804	ZUMKRTZERMDDSM-SNVBAGLBSA-N	315.399	-1.401	0	40	DAAB	
COc1cc2c(=O)n(CCO)c(=O)n(CC(N)=O)c2cc1OC	71283098	GIWIHSMQFHHPCL-UHFFFAOYSA-N	323.305	-1.342	0	40	DAAB	
NCCC(=O)N[C@H]1CC[C@H](n2cnc3c(N)ncnc32)[C@H]1O	257264217	LTJSOZQLZGOKHL-LAEOZQHASA-N	305.342	-1.062	0	40	DAAB	
COC(=O)[C@@]1(O)C[C@@H](O)[C@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O1	2558706	BKZQMWNJESHHSA-BNVVCWPGSA-N	323.298	-3.783	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2C[C@H](O)CO	282225	FJSAFCFVLDATFF-BYPYZUCNSA-N	319.115	-1.461	0	40	DAAB	
Nc1nc(N)c2c(n1)O[C@]1(CCN(C(=O)COCC(=O)O)C1)C2	257337400	YSQDEVYQMOBUSE-CYBMUJFWSA-N	323.309	-1.352	0	40	DAAB	
CN(C)S(=O)(=O)N(C)CC(=O)NCCN1CCOCC1	225963598	QQNKGCRDIWHTIN-UHFFFAOYSA-N	308.404	-1.827	0	40	DAAB	
NC(=O)C(NC(=O)[C@@H]1CC(=O)N(c2ccccc2F)C1)C(N)=O	23388281	NQOBZXVAQBWDGR-SSDOTTSWSA-N	322.296	-1.366	0	40	DAAB	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)O2)cc1N1CCOCC1	4896471	OCCFWZSDRBJAHP-OUAUKWLOSA-N	313.310	-1.986	0	40	DAAB	
CN1C(=O)[C@@H](NC(=O)C(=O)NCCOCCO)c2ccccc21	101676510	RGCSYMKBKAJIHC-LBPRGKRZSA-N	321.333	-1.055	0	40	DAAB	
O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2N1c1nc(O)c2nc[nH]c2n1	575424743	WPLHFNQHKZJWHT-UHNVWZDZSA-N	310.295	-1.246	0	40	DAAB	
NC(=O)CNc1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	6041602	ONRDINHQRIKCDK-JMNMSDNXSA-N	301.259	-3.853	0	40	DAAB	
CS(=O)(=O)N1CCN(C(=O)C2CCN(C(N)=O)CC2)CC1	54480472	VFDAVSXTABNYBU-UHFFFAOYSA-N	318.399	-1.119	0	40	DAAB	
NC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H](O)[C@@H]1O	4822830	FEPGTBWMHXJGJG-PNCMYUHXSA-N	310.270	-3.126	0	40	DAAB	
OC[C@@H](O)[C@@H]1O[C@@H](OCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	5339426	KQGDHQMGZYKKGX-IKKURHKOSA-N	300.307	-1.636	0	40	DAAB	
Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)n1	9007749	IERHLVCPSMICTF-ZAKLUEHWSA-N	323.198	-2.446	0	40	DAAB	in-vivo
COC(=O)c1ccccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4303671	ONKIQNFPVXNOBV-WRYZSIRCSA-N	314.290	-1.348	0	40	DAAB	in-man
CS(=O)(=O)N[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1	42070887	VABRBHAGTXJEPD-MRVPVSSYSA-N	300.340	-1.076	0	40	DAAB	
O=C(NC[C@H](O)CN1CCOCC1)C(=O)Nc1c[nH]ccc1=O	44890551	WAVVAVQURXXYFB-JTQLQIEISA-N	324.337	-1.877	0	40	DAAB	
C[C@H](NS(C)(=O)=O)C(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1	83927524	FESLUSVKJVCOTR-TUAOUCFPSA-N	319.427	-1.018	0	40	DAAB	
CC(=O)CN1CCn2c1nc1c2c(=O)n(CC(C)=O)c(=O)n1C	12296879	QIVRIXCMNMSBDO-UHFFFAOYSA-N	319.321	-1.105	0	40	DAAB	biogenic
NC(=O)CN1C(=O)[C@@](O)([C@@H]2SC(N)=NC2=O)c2ccccc21	17878313	ZHMYNLOXHACJOW-RNCFNFMXSA-N	320.330	-1.337	0	40	DAAB	
Cc1cc(C)n(C[C@@H](C)CNC(=O)NC(C(N)=O)C(N)=O)n1	48449626	PRISIVFITSLNEZ-ZETCQYMHSA-N	310.358	-1.226	0	40	DAAB	
COC(=O)[C@H](C)N1CCN(C(=O)CN2C(=O)CCC2=O)CC1	69561941	HEPHHBWSZNNVDY-JTQLQIEISA-N	311.338	-1.159	0	40	DAAB	
CCNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4775791	FHXATHZJDXWJNU-POYYFJLXSA-N	310.314	-1.548	0	40	DAAB	
OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	82046959	GFZAAVRPJUGYBN-ZNOJDRQYSA-N	300.260	-5.778	0	40	DAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@@H]4[C@@H]5[C@H]3[C@]13CS(=O)(=O)C[C@@]53[C@H]42	104284077	FHPIPLVXIYZOPV-OSPXLQHASA-N	307.331	-1.635	0	40	DAAB	
COCCO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(N)nc1=O	15657753	GUEIFVRYWPOXHJ-DNRKLUKYSA-N	315.326	-1.584	0	40	DAAB	
CN(C)[C@@H]1CN(C(=O)CN2CCN(CCO)CC2)C[C@H]1O	257233104	GNVJQIUDGFCBBX-CHWSQXEVSA-N	300.403	-2.270	0	40	DAAB	
Cc1cn([C@@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	1532628	GYOZYWVXFNDGLU-CSMHCCOUSA-N	322.210	-1.397	0	40	DAAB	biogenic,in-vitro
C[C@@H](OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)NC(N)=O	20895609	ATQVZYJTKAXVOH-RXMQYKEDSA-N	300.271	-1.557	0	40	DAAB	
CNC(=O)[C@H]1CN(C)CCN(S(=O)(=O)c2cn[nH]c2)C1	257220479	DKZXUOOZRPHMBP-VIFPVBQESA-N	301.372	-1.292	0	40	DAAB	
C[C@@]1(CO)CC2(CCN(C(=O)CN)CC2)CN1S(C)(=O)=O	257300886	RWAYYFONDLUEBT-LBPRGKRZSA-N	319.427	-1.030	0	40	DAAB	
C[C@@H](O)[C@H](C(=O)O)N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	5812398	XKGFBXMVLNFKCK-MXGCPANSSA-N	310.259	-3.395	0	40	DAAB	
O=c1nc(N2CCOCC2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5461149	LEFWDKOHIIIMGP-ZDDJMSTPSA-N	313.310	-2.309	0	40	DAAB	
CC(=O)N1CN(C(C)=O)[C@@H](N(C)[N+](=O)[O-])[C@@H]1N(C)[N+](=O)[O-]	9851211	RRTVASLDNBVRCH-RKDXNWHRSA-N	304.263	-1.446	0	40	DAAB	
O=C(C(=O)N1CCN(CC2OCCO2)CC1)N1CCOCC1	71921539	SQMWCSKVMAKEAH-UHFFFAOYSA-N	313.354	-1.638	0	40	DAAB	
CS(=O)(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1	30879604	YYOPZNAHYQUKHF-VPOLOUISSA-N	310.372	-2.643	0	40	DAAB	biogenic,in-vitro
NC(=O)C(NC(=O)c1cn(Cc2ccccc2)nn1)C(N)=O	71795597	CDJLDCKLZPPGEV-UHFFFAOYSA-N	302.294	-1.605	0	40	DAAB	
O=C(CN1CCOCC1)NC[C@]1(O)CCN(c2ncccn2)C1	257294798	QVTYGMBRGYXXTQ-OAHLLOKOSA-N	321.381	-1.134	0	40	DAAB	
Cc1ccc(S(=O)(=O)[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	4428765	OODQSDHOXCSGOM-ZOLYEBIHSA-N	318.347	-1.431	0	40	DAAB	
CC1(C)[C@@]2(O)[C@@H](CO)O[C@@H](n3cnc4c(N)ncnc43)[C@@]12O	13545931	FRWOPYAMODVVFW-GDQJLZBOSA-N	307.310	-1.200	0	40	DAAB	
O=C(/C=C/c1ccccc1)OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4082799	WAFHLLSBJPHRRK-QRONNIBUSA-N	312.318	-1.321	0	40	DAAB	
C[C@H]1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)C[C@H](C)O1	16443936	UVWJJBUUMHWGLZ-IUCAKERBSA-N	310.354	-1.042	0	40	DAAB	
CC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@H](O)[C@H](O)CO)C2=O	19322878	XYMHZKLJMGSBGX-HWHHGRRASA-N	300.355	-2.386	0	40	DAAB	
COCCn1c(N)c(C(=O)C2CCNCC2)c(=O)n(C)c1=O	257206001	BBLIPSOOUWWQKU-UHFFFAOYSA-N	310.354	-1.042	0	40	DAAB	
Cn1nccc1C(=O)N1C[C@@H]2OCCN(S(C)(=O)=O)[C@@H]2C1	1565547560	KYLGSJJWJHCUAM-MNOVXSKESA-N	314.367	-1.095	0	40	DAAB	
O=c1ccn2cnc3c(ncn3[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	5765622	FABPIPZLUAHCLZ-BLCHCQIASA-N	319.277	-1.949	0	40	DAAB	
COc1ccc(NC(=O)CNC(N)=O)cc1S(N)(=O)=O	6510109	SOIZWGUROUWOJM-UHFFFAOYSA-N	302.312	-1.051	0	40	DAAB	
OC[C@@H](O)[C@@H]1O[C@@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O	4897569	HRTDDKRBZFMLDT-GKOHAKLSSA-N	314.323	-1.539	0	40	DAAB	
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)n1C	5759787	OOZJGLBKRDCXSQ-OEKWCABKSA-N	317.298	-2.999	0	40	DAAB	
CS(=O)(=O)NCCC(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1	83987523	BQBAPYQVRUDBAU-RYUDHWBXSA-N	319.427	-1.017	0	40	DAAB	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@@]4(O)O[C@@H]([C@H](O)[C@@]2(N1)[C@@H]4O)[C@@]3(O)CO	252480871	CFMYXEVWODSLAX-KJIOQUQYSA-N	319.270	-5.310	0	40	DAAB	biogenic,investigational
Cn1cc(NC(=O)Cn2c(=O)c3c(ncn3C)n(C)c2=O)cn1	25306032	BMEDDLNCDYIFAM-UHFFFAOYSA-N	317.309	-1.194	0	40	DAAB	
NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)n1	1562441	SDWIOXKHTFOULX-WVBYAZCYSA-N	324.186	-2.895	0	40	DAAB	in-vitro,metabolite
Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	2040953	BIXYYZIIJIXVFW-GIMIYPNGSA-N	301.690	-1.327	0	40	DAAB	
O=c1nc(N2CCCCC2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5496468	ZETWZDBQLQYZNC-ZBAXXZLZSA-N	311.338	-1.155	0	40	DAAB	
CCOCCCNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O	15324884	NSRJOXREAMGKKX-UHFFFAOYSA-N	305.356	-1.211	0	40	DAAB	
CS(=O)(=O)N1CCN(C(=O)CN2CCC(CO)CC2)CC1	40528289	ULNLCWUJDHIUJI-UHFFFAOYSA-N	319.427	-1.206	0	40	DAAB	
Nc1ccn([C@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(=O)n1	4535605	UOOOPKANIPLQPU-IHBLQFBFSA-N	323.198	-2.446	0	40	DAAB	in-vitro
C[S@@](=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	5159463	WXOJULRVRHWMGT-BDXGFHOYSA-N	313.339	-1.594	0	40	DAAB	biogenic,in-vitro
CC(C)NC(=O)C[C@@H]1O[C@H](CNC(=O)C2CC2)[C@@H](O)[C@H]1O	12603887	JZAGMCTVWGDPFY-JULQROHOSA-N	300.355	-1.084	0	40	DAAB	biogenic,in-vitro
C[C@@]1(CO)COC(=O)[C@@](C)([C@@]2(C)N[C@](C)(CO)COC2=O)N1	22442137	JYSKYMRUHJCDCE-MQYQWHSLSA-N	316.354	-1.701	0	40	DAAB	
CS(=O)(=O)N1CCC(C(=O)N[C@@H]2C[C@@H](O)[C@@H](CO)C2)CC1	85469208	JLTOFMYRHKJWND-GRYCIOLGSA-N	320.411	-1.094	0	40	DAAB	
C[C@@H]1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CCO1	11301628	GJSVWVNQUOUNTG-SECBINFHSA-N	321.337	-1.319	0	40	DAAB	
O=S1(=O)C[C@@H](NN[C@H]2CS(=O)(=O)C[C@@H]2O)[C@@H](O)C1	19170548	VMFLIANSPJLKSS-YWIQKCBGSA-N	300.358	-3.604	0	40	DAAB	
COCCNC(=O)C(=O)NCc1ccc(S(N)(=O)=O)cc1	20768847	KIWFFUXVXXUHJE-UHFFFAOYSA-N	315.351	-1.287	0	40	DAAB	
CNC(=O)CN1C[C@@H](O)[C@](O)(CNC(=O)c2cscn2)C1	257328955	XHTLSCXBLZQJPX-SKDRFNHKSA-N	314.367	-1.974	0	40	DAAB	
NC1(C(=O)N2CCN([C@@H]3COC[C@@H](O)[C@H]3O)CC2)CCCC1	643586211	IMKUGQGKODNLKG-UPJWGTAASA-N	313.398	-1.477	0	40	DAAB	
CNCC(=O)N1CCOC[C@]2(Cc3c(N)nc(N)nc3O2)C1	257238316	HKKXIJHEYNYBIX-ZDUSSCGKSA-N	308.342	-1.607	0	40	DAAB	
O=C(O)[C@H](CC(=O)N1CCOCC1)NCCN1CCOCC1	24148180	JGPDHWBTIOZEBH-LBPRGKRZSA-N	315.370	-1.390	0	40	DAAB	
CCN1C(=O)[C@H]2CN(CC(=O)N3CCOCC3)CCN2C1=O	75106001	MMJKJWRNPCYGJO-LLVKDONJSA-N	310.354	-1.187	0	40	DAAB	
CCOC(=O)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)C(=O)C1	217358765	PDFSEXBMGJVTOE-RKDXNWHRSA-N	306.340	-1.555	0	40	DAAB	
N=c1nc(O)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(N)[nH]1	2061001011	KGNGTSCIQCLKEH-YURLSANASA-N	304.259	-3.644	0	40	DAAB	
C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCC(O)CC1	23993309	YVKFFASLTTWNBY-MRVPVSSYSA-N	310.354	-1.306	0	40	DAAB	
CN(C)n1c(=O)c2cc3c(=O)n(N(C)C)c(=O)c3cc2c1=O	101023847	HVRMMBDQHXECNY-UHFFFAOYSA-N	302.290	-1.692	0	40	DAAB	
CSc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	3212716	GJGPCJBVULGMHJ-SXVXDFOESA-N	314.323	-1.547	0	40	DAAB	
CS(=O)(=O)NCCNC(=O)c1ccnc(-n2cncn2)c1	54705209	DAGKFDRQNTUMEZ-UHFFFAOYSA-N	310.339	-1.059	0	40	DAAB	
C[C@H](NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)O	3656277	VMSRTLYZOWBBFW-YFKPBYRVSA-N	313.291	-1.032	0	40	DAAB	in-vitro
CSc1nc(O)c(C=O)c(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)n1	8652716	ITVPUYOBKAGVDF-IBNKKVAHSA-N	317.323	-1.433	0	40	DAAB	
Nc1nc(CN2CCN(C=O)CC2)nc(N2CCOCC2)n1	20423503	ODDWQTBZHVUVGD-UHFFFAOYSA-N	307.358	-1.436	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCOCC1)n2CC(=O)O	12443271	ZADKIUBSIBRKPS-UHFFFAOYSA-N	309.282	-1.656	0	40	DAAB	
N=C(NN)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4823209	WAMOLHIDNBDQSK-VBKWPLKRSA-N	323.313	-2.586	0	40	DAAB	
CCS(=O)(=O)N1CCN(C(=O)[C@H](C)S(C)(=O)=O)CC1	52051110	LXWUKPNSZYYVHM-VIFPVBQESA-N	312.413	-1.087	0	40	DAAB	
CN(C)C(=O)COc1ccc(S(=O)(=O)NCC(N)=O)cc1	226687194	CJLSXBDQVOYVJQ-UHFFFAOYSA-N	315.351	-1.083	0	40	DAAB	
CN1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@H](C(N)=O)C1	257208064	BKNXZEVAPBAGIB-LLVKDONJSA-N	318.443	-1.241	0	40	DAAB	
O=C(N[C@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O)OCc1ccccc1	5700054	FRTOTMQAWIIMKK-QWQWKMKNSA-N	313.306	-1.287	0	40	DAAB	
C[C@@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(N)=O	6371092	FYMOMLYIUVSRCS-ZCFIWIBFSA-N	309.282	-2.149	0	40	DAAB	
CC(C)N1CCN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)CC1	40501396	ORDWPABRROBUPW-UHFFFAOYSA-N	323.397	-1.125	0	40	DAAB	
COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	247888575	SJBWDSQCMPAGHA-RXGFPQBGSA-N	302.279	-1.421	0	40	DAAB	biogenic,in-vitro
CC(=O)NC[C@]1(O)CCN(C(=O)/C=C/c2ccnn2C)C[C@H]1O	585290627	YTFAEZDVVPFVLD-PRXHZCDDSA-N	322.365	-1.106	0	40	DAAB	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H]3O[P@](=O)(O)O[C@@H]32)c(=O)n1	12958997	NMPZCCZXCOMSDQ-YDKYIBAVSA-N	305.183	-1.400	0	40	DAAB	biogenic,in-vitro
O=C1CN(NC(=O)Cn2c(=O)[nH]c(=O)c3ccccc32)C(=O)N1	47428942	QKSHLKLDQFFNGG-UHFFFAOYSA-N	317.261	-1.727	0	40	DAAB	
CNC(=O)[C@]1(C)CN(S(=O)(=O)c2cn(C)cn2)CCO1	72379890	IPNWDNDBBHEFJS-NSHDSACASA-N	302.356	-1.054	0	40	DAAB	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@@]4(O)O[C@@H]([C@H](O)[C@@]2(N1)[C@@H]4O)[C@]3(O)CO	252480870	CFMYXEVWODSLAX-JNPCIKBVSA-N	319.270	-5.310	0	40	DAAB	biogenic,investigational
Cc1cc(N2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)ncn1	257251759	JSCDWLNFWBSOOS-JTQLQIEISA-N	313.383	-1.032	0	40	DAAB	
CS(=O)(=O)N1CCN(Cc2c[nH]cn2)C[C@@H](C(N)=O)C1	257327322	XAYDNKDHXNVTPM-SECBINFHSA-N	301.372	-1.412	0	40	DAAB	
O=C1NC(=O)c2cc(S(=O)(=O)N(CCO)CCO)ccc21	226860463	NCUSAIKAVAOZNL-UHFFFAOYSA-N	314.319	-1.455	0	40	DAAB	
CC(=O)N1CCN(C(=O)c2ccc(=O)n(C)c2)C[C@@H](C(N)=O)C1	257334941	YHYHYLFVDPLPRZ-LBPRGKRZSA-N	320.349	-1.209	0	40	DAAB	
C[C@@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)n(C)c(=O)n2C	4370890	MVVMMEMJSSQNEN-SECBINFHSA-N	324.385	-1.212	0	40	DAAB	
N=C(N)c1nn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(O)c12	8651616	BRIJTDVVPHUDNA-PBCHBHPXSA-N	310.270	-2.573	0	40	DAAB	
CS(=O)(=O)N[C@@H]1CN(C(=O)CN2CCOCC2)C[C@H]1O	257209001	BONWMPZUIZFGKI-NXEZZACHSA-N	307.372	-2.561	0	40	DAAB	
CNCC(=O)N[C@@H]1C=C(C(=O)N[C@H](C)C(N)=O)C[C@@H](O)[C@@H]1O	3838821	SEQLGRLBFIUWSM-PNHWDRBUSA-N	314.342	-3.268	0	40	DAAB	biogenic,in-vitro
NS(=O)(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1	22410796	XFAKXGSCDKRHNY-UHFFFAOYSA-N	319.364	-1.546	0	40	DAAB	
O=C(NC[C@]1(O)CN(c2cnccn2)C[C@H]1O)c1cnccn1	257296829	RENUEOQDPUULQJ-RISCZKNCSA-N	316.321	-1.391	0	40	DAAB	
N=C(N)NCCC[C@H](N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	1529939	LMKYZBGVKHTLTN-BQBZGAKWSA-N	304.303	-1.390	0	40	DAAB	biogenic,in-vitro
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1N1C(=O)c2ccccc2C1=O	5496018	DYRBBRIJDAJADF-QKZHPOIUSA-N	323.301	-1.263	0	40	DAAB	
Cn1c(=O)c2ccc(C(=O)N3CCNC(=O)C3)nc2n(C)c1=O	24644220	XXPJFQJSQWTPDK-UHFFFAOYSA-N	317.305	-1.796	0	40	DAAB	
COc1ccc2nnc(CNC(=O)CN3C(=O)CCC3=O)n2n1	238812447	AQCPYOJIKWKHPB-UHFFFAOYSA-N	318.293	-1.102	0	40	DAAB	
CC(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1	643913195	KASWNACUFBVZFV-AAVRWANBSA-N	305.371	-1.131	0	40	DAAB	
O=c1nc(N2CCOCC2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5461138	LEFWDKOHIIIMGP-GMNPVEAJSA-N	313.310	-2.309	0	40	DAAB	
COCCN1C(=O)/C(=C\NCC(OC)OC)C(=O)NC1=S	6908263	WDHDECDRRIAECL-VURMDHGXSA-N	317.367	-1.032	0	40	DAAB	
COCCNC(=O)CNc1c(N2CCN(C)CC2)c(=O)c1=O	101678087	NUWUQMRJXYPGJX-UHFFFAOYSA-N	310.354	-1.791	0	40	DAAB	
COCCN1C(=O)CO[C@H]2CN(S(=O)(=O)N(C)C)C[C@@H]21	257283904	PAKWXCSLUJMFCQ-UWVGGRQHSA-N	307.372	-1.649	0	40	DAAB	
Cn1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)n1	12507034	DUPYMYUPXQOJPG-UHFFFAOYSA-N	317.309	-1.194	0	40	DAAB	
CC(=O)N1CN(C(C)=O)[C@H]2[C@@H]1N([N+](=O)[O-])CCN2[N+](=O)[O-]	13842892	VQJGSYMXKZRWSQ-DTORHVGOSA-N	302.247	-1.692	0	40	DAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1Br	44608148	AGFIRQJZCNVMCW-FZGKIIIMSA-N	323.099	-2.089	0	40	DAAB	in-vitro
O=C(CO)N1CCN(S(=O)(=O)CC2CCOCC2)CC1	95461831	LRBKUDLBQNNXBF-UHFFFAOYSA-N	306.384	-1.121	0	40	DAAB	
COCCn1c(=O)[nH]c(C(=O)O)c(CN2CCOCC2)c1=O	222654260	BQIONWFZQOJGFO-UHFFFAOYSA-N	313.310	-1.287	0	40	DAAB	
CO[C@@H]1[C@H](OC)COC[C@H]1N(C)C(=O)CNS(C)(=O)=O	585288014	MODRRCQYZBTXHB-KKZNHRDASA-N	310.372	-1.577	0	40	DAAB	
N=C(N)c1nn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(O)c12	8651615	BRIJTDVVPHUDNA-SYLSGHKQSA-N	310.270	-2.573	0	40	DAAB	
C[C@H](NS(C)(=O)=O)C(=O)N1CCN(CC(C)(C)O)CC1	72269917	AXPZJOISASSELP-JTQLQIEISA-N	307.416	-1.161	0	40	DAAB	
Cn1nc2n(c(=O)c1=O)CC[C@]21CCN(S(C)(=O)=O)C1	306125968	DHOWHTZUMCBICP-NSHDSACASA-N	300.340	-1.751	0	40	DAAB	
CC[C@@H]1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)CCO1	27114939	OFWPUQAFEGIONV-SECBINFHSA-N	310.354	-1.040	0	40	DAAB	
CC(=O)NCC(=O)N1CC[C@H](O)[C@@H](N2CCN(C)CC2)CC1	257241546	HYKPLJZBBPMXPB-KBPBESRZSA-N	312.414	-1.278	0	40	DAAB	
C[C@@]1(C(N)=O)CN(C2CCN(S(C)(=O)=O)CC2)CCO1	257304966	SNXFYVTZYDGPQH-LBPRGKRZSA-N	305.400	-1.013	0	40	DAAB	
CCN1CCN(CCC(=O)N[C@@H]2COC[C@@H](O)[C@H]2O)CC1	643584943	ATORVCCAZTZFMG-BZPMIXESSA-N	301.387	-1.749	0	40	DAAB	
C[C@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	1483277	LPQZKKCYTLCDGQ-MRTMQBJTSA-N	300.296	-1.523	0	40	DAAB	biogenic,in-man
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)cc1Br	2522529	HRDXGYQCVPZEJE-TYQACLPBSA-N	322.115	-1.801	0	40	DAAB	
COCCO[C@@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cc(C)c(=O)[nH]c1=O	230402257	NEVQCHBUJFYGQO-KLBPJQLPSA-N	316.310	-1.873	0	40	DAAB	
NCCC(=O)N1C[C@H](O)[C@@H](n2cc(Cl)c(O)nc2=O)C1	257226552	FLCSXMDGUHJYIU-YUMQZZPRSA-N	302.718	-1.305	0	40	DAAB	
CS(=O)(=O)N1CCN(C(=O)C2CCC2)C[C@H](C(N)=O)C1	257227575	FPYYVKWEMYNCLQ-JTQLQIEISA-N	303.384	-1.008	0	40	DAAB	
NCC(=O)N1CCOC[C@@](O)(CNC(=O)c2cscn2)C1	257317063	VIFATYVGOJNSRQ-GFCCVEGCSA-N	314.367	-1.579	0	40	DAAB	
CC(=O)NCCNC(=O)Cn1c(=O)[nH]c2ccccc2c1=O	2951978	KMTZTNKWUHQFTH-UHFFFAOYSA-N	304.306	-1.058	0	40	DAAB	
O=C1N[C@H]2C(=C[C@@H](O)[C@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3	40747019	LZAZURSABQIKGB-AYYNGFQXSA-N	307.258	-1.287	0	40	DAAB	
CC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(CC(N)=O)[C@@H]3C2)CC1	67897707	WHFHEGLPXQVTSG-OLZOCXBDSA-N	324.381	-1.606	0	40	DAAB	biogenic,in-vitro
CNC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	4824756	CWBWQJFAAJKLPY-FCCZHNFCSA-N	323.309	-2.015	0	40	DAAB	
CCNC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O	4499043	JADDQZYHOWSFJD-BSFVXNEUSA-N	308.298	-1.836	0	40	DAAB	
COCCNC(=O)CN(C)Cc1nc2c(cnn2C)c(=O)[nH]1	65415483	NRFFAWORTPDFJF-UHFFFAOYSA-N	308.342	-1.149	0	40	DAAB	
OC[C@@H]1O[C@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	2558150	ILRCGYURZSFMEG-HPCHECBXSA-N	300.307	-1.249	0	40	DAAB	
C[C@@H](O)Cn1c(NCCN(C)C)nc2c1c(=O)[nH]c(=O)n2C	7425775	FRDJXDIQBBHSQP-MRVPVSSYSA-N	310.358	-1.222	0	40	DAAB	
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](N)C[C@H](N)[C@@H](O)[C@H]2O)OC[C@]1(C)O	1344282158	ONKJLIUSEXIAKL-GRIDJURNSA-N	321.374	-3.792	0	40	DAAB	
C[C@@]1(Cn2ccnn2)[C@@H](C(=O)O)N2C(=O)C[C@@H]2S1(=O)=O	897245	LPQZKKCYTLCDGQ-QXFUBDJGSA-N	300.296	-1.523	0	40	DAAB	
O=S(=O)(Cc1ccccc1)N[C@@H]1[C@@H](O)OC[C@@H](O)[C@H]1O	4897574	UDPVEKRRGBXJQU-KXNHARMFSA-N	303.336	-1.455	0	40	DAAB	
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O	15206146	SQVRNKJHWKZAKO-HHMWSCPNSA-N	309.271	-3.872	0	40	DAAB	biogenic,in-vitro
O=S(=O)(c1cn[nH]c1)N1CC[C@](O)(CN2CCOCC2)C1	257231905	GIQPBRROJJXTTB-LBPRGKRZSA-N	316.383	-1.133	0	40	DAAB	
CSc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5807325	GJGPCJBVULGMHJ-KQYNXXCUSA-N	314.323	-1.547	0	40	DAAB	biogenic
C[C@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCNC(=O)C1	16585589	PNJNEPNXHJOJRV-SSDOTTSWSA-N	309.326	-2.331	0	40	DAAB	
CNC(=O)[C@@]1(C)CN(S(=O)(=O)c2cn(C)cn2)CCO1	72379889	IPNWDNDBBHEFJS-LLVKDONJSA-N	302.356	-1.054	0	40	DAAB	
C[C@H]1[C@H](NC(=O)c2cccnn2)CCN1C(=O)Cn1cnnn1	1011471805	OECFMRZDWRFEJC-VHSXEESVSA-N	316.325	-1.118	0	40	DAAB	
Cn1ncc2c(NC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)ncnc21	1666500	FAENDINEVKCFCL-DOLQZWNJSA-N	313.314	-2.789	0	40	DAAB	
C[C@H](N)C(=O)N1CCOCCN(C(=O)[C@@H](C)N)CCOCC1	4718917	GHWCJUUQVLXDCS-TXEJJXNPSA-N	316.402	-1.615	0	40	DAAB	
Nc1ccccc1C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4000006	YPZRJRIKRNDDPO-DDHJBXDOSA-N	301.295	-2.139	0	40	DAAB	
O=C(NC[C@@H](O)c1ccccc1)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12407137	QWYDTXRIWQJPHK-SNVBAGLBSA-N	318.289	-1.149	0	40	DAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@H]4[C@@H]5[C@H]3[C@]13CS(=O)(=O)C[C@@]53[C@@H]42	101045261	FHPIPLVXIYZOPV-KTAZYTIDSA-N	307.331	-1.635	0	40	DAAB	
CCN1CCN(CC(=O)N2CCN(C)C[C@H](C(N)=O)C2)CC1	257223422	DXHKOAODPUOQDM-ZDUSSCGKSA-N	311.430	-1.501	0	40	DAAB	
NC(=O)CCN1CCOC[C@](O)(CNC(=O)c2cnco2)C1	257269657	MQVFWNROWNHHSA-ZDUSSCGKSA-N	312.326	-1.657	0	40	DAAB	
NC(=O)[C@@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H](O)[C@@H]1O	4822824	FEPGTBWMHXJGJG-AZDUAFOYSA-N	310.270	-3.126	0	40	DAAB	
NC(=O)CN1CCOC[C@@](O)(CNC(=O)c2cnccn2)C1	257227085	FNOCQYBRVOXKMR-CYBMUJFWSA-N	309.326	-2.245	0	40	DAAB	
Cn1cc(S(=O)(=O)NCc2ccccn2)c(=O)n(C)c1=O	4271548	SDUVNBQKKRLJCY-UHFFFAOYSA-N	310.335	-1.043	0	40	DAAB	
OC[C@@H]1O[C@@H](OCCc2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O	895992	ILRCGYURZSFMEG-PDWCTOEPSA-N	300.307	-1.249	0	40	DAAB	
C[C@@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@@H](C)N1	70076840	NZLCMFBMEFLGTJ-RKDXNWHRSA-N	316.383	-1.545	0	40	DAAB	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1Br	402744	WOVKYSAHUYNSMH-LYFYHCNISA-N	307.100	-1.060	0	40	DAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1NN=C(c2ccccc2)S1	4154611	CCCOUCVZDANISP-ZZBQETCWSA-N	314.363	-1.553	0	40	DAAB	
Cn1c(=O)c2c(nc(NN)n2CCN2CCOCC2)n(C)c1=O	96306646	YZNONZSCLQTGGC-UHFFFAOYSA-N	323.357	-1.949	0	40	DAAB	
Cn1nccc1C(=O)N1C[C@@H](O)[C@](O)(CNS(C)(=O)=O)C1	257234296	GSWZXLFEKJSCCG-KOLCDFICSA-N	318.355	-2.483	0	40	DAAB	
O=S1(=O)C[C@H](O)[C@H](S[C@@H]2CS(=O)(=O)C[C@@H]2O)C1	5631119	QQZFNMVFPGZPQT-RULNZFCNSA-N	302.395	-1.965	0	40	DAAB	
CCOC(=O)CNc1nnnn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5811574	VJYDCIQASGUGEE-VHKYIWFCSA-N	303.275	-2.740	0	40	DAAB	
COc1nc(N)c(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)n1C	5846938	PGVODIOYTVZUKM-FJGDRVTGSA-N	302.287	-2.778	0	40	DAAB	
NC(=O)C(NC(=O)NCc1ccnc(N2CCCC2)c1)C(N)=O	29733754	HMYISAKGZMLVSW-UHFFFAOYSA-N	320.353	-1.180	0	40	DAAB	
CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](N)C[C@H]2N)OC[C@]1(C)O	77293017	ONKJLIUSEXIAKL-IKIYZUHJSA-N	321.374	-3.792	0	40	DAAB	in-vitro
O=C(CNC(=O)Cc1n[nH]c(=O)c2ccccc12)NCCO	12321204	HEMJZXRIYHHPBX-UHFFFAOYSA-N	304.306	-1.310	0	40	DAAB	
CC(=O)NCCNC(=O)CN1CCO[C@H](Cn2cccn2)C1	69738494	WZYYWPKVUAXPJL-ZDUSSCGKSA-N	309.370	-1.164	0	40	DAAB	
CCCN(C(=O)Cn1ccc(O)nc1=O)[C@H]1CC(=O)N(C)C1=O	328668808	FKOSUHRXLSWCKI-VIFPVBQESA-N	322.321	-1.055	0	40	DAAB	
CC(C)NC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	19831508	SJGFMVHUJPVTPJ-UHFFFAOYSA-N	320.415	-1.796	0	40	DAAB	
Cn1c(=O)c(C2(O)C(=O)NC(=O)NC2=O)c(O)c2ccccc21	100199195	YNJZYOVKBMVPJB-UHFFFAOYSA-N	317.257	-1.202	0	40	DAAB	
CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)CO	12232590	WKBCBYHSASIMNP-MRVPVSSYSA-N	311.342	-1.391	0	40	DAAB	
O=S1(=O)CC[C@@H](N2CCN([C@@H]3CCS(=O)(=O)C3)CC2)C1	40166228	SBSPBYNNGXUQPC-VXGBXAGGSA-N	322.452	-1.022	0	40	DAAB	
Cn1ncc2c(O)nc(N3CCN4CCOC[C@@]4(CO)C3)nc21	1548442407	YDKQBLOYHCGSNE-AWEZNQCLSA-N	320.353	-1.048	0	40	DAAB	
O=c1ccn2cnc3c(ncn3[C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	5765620	FABPIPZLUAHCLZ-QJOGRAMQSA-N	319.277	-1.949	0	40	DAAB	
Nc1ccccc1S[C@@]1(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4762238	HHIJYUOOLPFOBP-ZOUWBMGKSA-N	303.336	-1.519	0	40	DAAB	
CN[C@@H]1[C@@H](CO)O[C@H](n2cnc3c(N(C)C)ncnc32)[C@@H]1O	4963404	DVXGTBWBYFEERZ-PPJAJKPTSA-N	308.342	-1.269	0	40	DAAB	
CCCNC(=O)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	6033818	UIIDXMIAFPWLSU-UHFFFAOYSA-N	322.325	-1.331	0	40	DAAB	
COc1cc(CNC(=O)c2n[nH]c(=O)[nH]2)ccc1OCC(N)=O	71819875	YJWJKFVZHDKVCI-UHFFFAOYSA-N	321.293	-1.099	0	40	DAAB	
CNc1ncc(CN2CCOC[C@@](O)(CC(=O)N(C)C)C2)cn1	585278787	GFGWFBLFAISOEI-OAHLLOKOSA-N	323.397	-0.440	0	40	DAAB	
CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C2	19331780	QHBVWTVNOPLZPK-MICVILFNSA-N	316.398	-2.204	0	40	DAAB	
O=CN(CCN[C@H]1CCS(=O)(=O)C1)[C@H]1CCS(=O)(=O)C1	217392418	BOYLWJGUBQJVOT-QWRGUYRKSA-N	324.424	-1.591	0	40	DAAB	
CS(=O)(=O)NC[C@]1(O)CCN(c2cnccn2)C[C@H]1O	257268232	MKTRKPGDFFTXFH-MWLCHTKSSA-N	302.356	-1.672	0	40	DAAB	
O=S1(=O)CC[C@@H](S(=O)(=O)NCCN2CCN[C@H]2O)C1	217370489	ZLCNYFBGXOOYOK-RKDXNWHRSA-N	313.401	-2.726	0	40	DAAB	
COCCNC(=O)[C@@H]1CN(S(C)(=O)=O)Cc2cncn21	247532498	PHBCQSPWIIMBOU-JTQLQIEISA-N	302.356	-1.038	0	40	DAAB	
O=c1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1	2026984	DJJCXFVJDGTHFX-JPCMASIJSA-N	324.182	-2.735	0	40	DAAB	
NC(=O)Cn1cc(NC(=O)NCC2(C(N)=O)CCOCC2)cn1	47692935	JHVSDSFUPPRBSC-UHFFFAOYSA-N	324.341	-1.228	0	40	DAAB	
NS(=O)(=O)c1ccc(S(=O)(=O)N[C@@H]2CCOC2=O)cc1	108491084	JORRRCOEYVDOPY-SECBINFHSA-N	320.348	-1.072	0	40	DAAB	
O=c1[nH]c2ccc(S(=O)(=O)N3CCNCC3)cc2[nH]c1=O	12505245	YNJHFFWWEIDAFX-UHFFFAOYSA-N	310.335	-1.190	0	40	DAAB	
COC(=O)CNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	12822340	IGSKGXVGWBAVRU-UHFFFAOYSA-N	306.278	-1.465	0	40	DAAB	
Cn1c(=O)n2n(c1=O)[C@H]1[C@@H]3C=C[C@@]1(C2)n1c(=O)n(C)c(=O)n13	45071075	DVDOQZMOQYNCAC-WSFZALMZSA-N	304.266	-2.915	0	40	DAAB	
C[C@H](NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1)C(N)=O	53698035	ZIJBSOFPNYACBB-LURJTMIESA-N	307.353	-1.514	0	40	DAAB	
O=c1[nH]cnc2c1nc(Cl)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	38580965	ROPMUQKCJYNROP-UUOKFMHZSA-N	302.674	-1.616	0	40	DAAB	in-vitro
CN1CCN(C2CCN(S(C)(=O)=O)CC2)C[C@@H](C(N)=O)C1	257208065	BKNXZEVAPBAGIB-NSHDSACASA-N	318.443	-1.241	0	40	DAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1N1C(=O)c2ccccc2C1=O	5496015	DYRBBRIJDAJADF-AATHHKPASA-N	323.301	-1.263	0	40	DAAB	
CN(CC1CCN(C(=O)CCN)CC1)[C@@H]1COC[C@@H](O)[C@H]1O	585287690	AXKRBGWQEJEQTP-NFAWXSAZSA-N	315.414	-1.374	0	40	DAAB	
CCOC(=O)C(=O)N1CCN(c2ncnc3c2nnn3C)CC1	13532423	CUVVBRPRWUXIJL-UHFFFAOYSA-N	319.325	-1.030	0	40	DAAB	
COc1nc(=O)cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]1	17175013	BILFJOUETCPSRO-DMGYWXMPSA-N	303.271	-3.010	0	40	DAAB	
COC(=O)/C=C\c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	90512691	RKTRMSPWWLPPAY-JQQSAOSDSA-N	312.278	-1.637	0	40	DAAB	
OCCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4722773	BBOCDRLDMQHWJP-YLJFRXORSA-N	311.298	-2.158	0	40	DAAB	in-vitro
NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2[nH]cnc(=O)c12	17428738	LOSRKKCSRWGBII-QNQPIPONSA-N	310.266	-2.565	0	40	DAAB	
OCCN1CCOCCN(CCO)CCN(CCO)CC1	19361065	TUENNYSZDXTGLN-UHFFFAOYSA-N	305.419	-2.101	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2cc(C(=O)N3CC[C@@H](C(N)=O)C3)cnc21	71821041	BFMHNDNJKDOGLL-SSDOTTSWSA-N	317.305	-1.431	0	40	DAAB	
COCC(=O)NC[C@]1(O)CN(CC2(O)CCCCC2)C[C@H]1O	257333538	YBYSVJGPPXICFT-DOMZBBRYSA-N	316.398	-1.148	0	40	DAAB	
CNC(=O)CN1CCC(NC(=O)NC(C(N)=O)C(N)=O)CC1	47424636	NINNYRRTTNIQMQ-UHFFFAOYSA-N	314.346	-3.165	0	40	DAAB	
O=C1CN(CCC(=O)N2CCN(c3ncccn3)CC2)CCN1	26900305	OGHKYROSZKGXQT-UHFFFAOYSA-N	318.381	-1.053	0	40	DAAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)Cn2cccnc2=O)C1	257232346	GKMSLENSKISTPE-NSHDSACASA-N	307.354	-1.621	0	40	DAAB	
CCOC(=O)NC(=O)c1cn(CCNCCO)c(=O)[nH]c1=O	1617938	BOFZDORIISKVEE-UHFFFAOYSA-N	314.298	-1.995	0	40	DAAB	
N=C(N)NCCC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	2554967	CQZWLVDDIOZTJI-RYUDHWBXSA-N	320.397	-1.210	0	40	DAAB	in-vitro
O=S1(=O)CCOCCS(=O)(=O)NCCOCCN1	5290304	WTNFRNOEXQBCDB-UHFFFAOYSA-N	302.374	-2.128	0	40	DAAB	
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](N)CC[P@H](=O)CO)C(=O)O	76932095	VGEZOZJJXPKDEJ-BWZBUEFSSA-N	323.286	-1.693	0	40	DAAB	in-vitro
C[C@@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CCN1	88059711	IJEFFKHTVDYVSY-MRVPVSSYSA-N	302.356	-1.934	0	40	DAAB	
CC(=O)N1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1	71824633	FGBSXSUJINZPBG-UHFFFAOYSA-N	320.353	-1.376	0	40	DAAB	
COCCO[C@@H]1[C@@H](n2cc(C)c(N)nc2=O)O[C@H](CO)[C@H]1O	230402600	GUEIFVRYWPOXHJ-SVDPJWKOSA-N	315.326	-1.584	0	40	DAAB	
CCOC(=O)C[C@H](NC(=O)[C@H](N)CC(=O)O)C(=O)OCC	1709629	WHWJYXCEFPWNML-SFYZADRCSA-N	304.299	-1.211	0	40	DAAB	
Nc1nc(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2scnc12	5181533	FACYNNVYIBQHPF-FHTXDIHVSA-N	300.296	-1.953	0	40	DAAB	
CS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)C1	28223280	CHQGAPQAWMOZDT-NXEZZACHSA-N	324.424	-1.039	0	40	DAAB	
COCCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1ccc(=O)[nH]c1=O	90556172	XTXNROBDOKPICP-PXIYARARSA-N	302.283	-2.181	0	40	DAAB	
CC(=O)N1CCO[C@@](C)(C(=O)N2CCn3c(CO)nnc3C2)C1	257317514	VKAFNANNHHGTSV-CQSZACIVSA-N	323.353	-1.250	0	40	DAAB	
NC(=O)CNc1cnn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	1662918	ONRDINHQRIKCDK-WNXOTJQBSA-N	301.259	-3.853	0	40	DAAB	
Nc1ccn([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)n1	1785781	IERHLVCPSMICTF-GVYWOMJSSA-N	323.198	-2.446	0	40	DAAB	
COc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4916549	MWVSREMEETTXDC-HAVMAKPUSA-N	313.270	-2.678	0	40	DAAB	
OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	31166741	OJDSCNUKKOKOQJ-RKQHYHRCSA-N	300.307	-1.600	0	40	DAAB	biogenic,in-vitro
OCc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	40881068	NPNFZOGKIFFKGT-UJPOAAIJSA-N	302.279	-1.937	0	40	DAAB	biogenic
Cc1nc2c(=O)[nH]c(N)nc2n([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	44021416	JLRZYRWHZVUTAV-RRKCRQDMSA-N	309.282	-1.989	0	40	DAAB	
O=c1nc(N2CCOCC2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5461145	LEFWDKOHIIIMGP-IELRGYKMSA-N	313.310	-2.309	0	40	DAAB	
COC(=O)c1nnn(-c2nonc2N)c1CN1CCOCC1	19798196	WWPJZQXMXWQYFR-UHFFFAOYSA-N	309.286	-1.149	0	40	DAAB	
Cc1[nH]c(=O)[nH]c(=O)c1/C=C/C(=O)N[C@@H](CO)C[S@](C)=O	5351470	GVKNNGSGOIYHSQ-PBFCKEBOSA-N	315.351	-1.760	0	40	DAAB	
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)n1	12501004	SDWIOXKHTFOULX-XWJKOJJASA-N	324.186	-2.895	0	40	DAAB	
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)O[C@H]1[C@@H](O)[C@H](O)CO	71789801	SQVRNKJHWKZAKO-XYLHZXCYSA-N	309.271	-3.872	0	40	DAAB	
CN(Cc1ccncc1)C(=O)[C@H]1O[C@@H](CN)[C@H](O)[C@@H](O)[C@H]1O	585286850	VRYGVENTFLWISI-YYHQMBLXSA-N	311.338	-2.151	0	40	DAAB	
CNCCCNC(=O)c1nc(CC(=O)N2CCOCC2)no1	40284653	TVNUQBKHJDHUJV-UHFFFAOYSA-N	311.342	-1.190	0	40	DAAB	
OC[C@@H](O)[C@@H]1O[C@H](n2cnc3c(=S)[nH]cnc32)[C@H](O)[C@@H]1O	4897568	HRTDDKRBZFMLDT-CLAYQIEXSA-N	314.323	-1.539	0	40	DAAB	
O=c1nc(N2CCOCC2)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	105404651	LEFWDKOHIIIMGP-NUGNTBJXSA-N	313.310	-2.309	0	40	DAAB	
O=C(CN1CCCC1)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1	643586170	BUXRPVBSKJWJDF-NFAWXSAZSA-N	313.398	-1.653	0	40	DAAB	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H]1O	4475164	JADDQZYHOWSFJD-HZLHGAJGSA-N	308.298	-1.836	0	40	DAAB	in-vitro
OC[C@@H](O)[C@@H](O)[C@H](O)c1cnc([C@@H](O)[C@H](O)[C@H](O)CO)cn1	22059687	NPWQIVOYGNUVEB-PAUJSFGCSA-N	320.298	-4.028	0	40	DAAB	in-vitro
C[C@@H]1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)[C@H](C)CO1	40501434	CMSKDVCSKZGXHF-RKDXNWHRSA-N	310.354	-1.042	0	40	DAAB	
CN1CCN(S(=O)(=O)N2CCN(CCCO)CC2)CC1	45944741	XTFREASMGZCARC-UHFFFAOYSA-N	306.432	-1.521	0	40	DAAB	
O=C(Nc1c[nH]c(=O)[nH]c1=O)c1ccc(-n2cncn2)nn1	96097908	HGEXGJKTOWIZPD-UHFFFAOYSA-N	300.238	-1.314	0	40	DAAB	
NCC(=O)N[C@@H]1CC[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	257272319	NBYPRIQZTAQSEL-JJHYMCDRSA-N	321.341	-2.091	0	40	DAAB	
COCCO[C@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cc(C)c(N)nc1=O	2583385	GUEIFVRYWPOXHJ-GMOBBJLQSA-N	315.326	-1.584	0	40	DAAB	
COc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	31342872	MWVSREMEETTXDC-UUOKFMHZSA-N	313.270	-2.678	0	40	DAAB	
CO[C@H]([C@H](O)CO)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O	96031174	ZVTSCVVRXOGDLU-CNYIRLTGSA-N	304.299	-2.446	0	40	DAAB	in-vitro
Nc1ccn([C@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)O[C@@H]23)c(=O)n1	1529416	NMPZCCZXCOMSDQ-IHBLQFBFSA-N	305.183	-1.400	0	40	DAAB	biogenic,in-vitro
Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	3869481	IERHLVCPSMICTF-MLQRGLMKSA-N	323.198	-2.446	0	40	DAAB	in-vitro,metabolite
Cc1nn(C)c(C)c1S(=O)(=O)N1CCN(CC(N)=O)CC1	54798317	JMRUWDFEJBNSHR-UHFFFAOYSA-N	315.399	-1.171	0	40	DAAB	
CSc1nc(N)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4783559	SQLCLIXUUBBOOP-HGOUYRHRSA-N	313.339	-1.258	0	40	DAAB	
N=C(N)NCCC[C@H](N[C@H](CCC(=O)O)C(=O)O)C(=O)O	1529940	LMKYZBGVKHTLTN-NKWVEPMBSA-N	304.303	-1.390	0	40	DAAB	biogenic,in-vitro
CN(C)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	105147511	ASFQZUKBYFITHP-LEIICMHDSA-N	310.314	-1.914	0	40	DAAB	
CS(=O)(=O)N1CCN(C(=O)C2CCC2)C[C@@H](C(N)=O)C1	257227576	FPYYVKWEMYNCLQ-SNVBAGLBSA-N	303.384	-1.008	0	40	DAAB	
C[C@H](C(=O)N1CCN(CC(N)=O)C(=O)C1)N1CCSCC1	560503485	DDODACSCBUWESO-SNVBAGLBSA-N	314.411	-1.420	0	40	DAAB	
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1Br	51802	HRDXGYQCVPZEJE-BYPJNBLXSA-N	322.115	-1.801	0	40	DAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1NN=C(c2ccccc2)S1	4154609	CCCOUCVZDANISP-CJJWORHMSA-N	314.363	-1.553	0	40	DAAB	
O=c1[nH]cnc2c1[nH]c(=S)n2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	13816229	NSOSGFJJXFKRDG-WUZBBMAGSA-N	300.296	-1.606	0	40	DAAB	
CN[C@H]1CC[C@@](O)(Cn2cnc3c(N)nc(N)nc32)[C@H](O)C1	585262168	VHLLBIRVKIMTDX-HHURGBBESA-N	307.358	-1.145	0	40	DAAB	
O=C1C[C@@H](c2ccc(O)cc2)[C@@]2(O1)C(=O)O[C@@H]([C@H](O)CO)[C@H]2O	4994924	JVCLQSJXGOABTC-COPWDGIASA-N	324.285	-1.199	0	40	DAAB	
O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)[nH]1	9235501	DJJCXFVJDGTHFX-ZAKLUEHWSA-N	324.182	-2.735	0	40	DAAB	in-vivo
Cc1nn(C)cc1S(=O)(=O)N1CCN(C)C[C@@H](C(N)=O)C1	257258971	KWGSDVYOIGKEDR-SNVBAGLBSA-N	315.399	-1.234	0	40	DAAB	
Nc1nc(Cl)nc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	4976492	DSBXPCZHPGLLES-FJFJXFQQSA-N	301.690	-1.327	0	40	DAAB	
C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](N)CC[P@H](=O)CO)C(=O)O	71789603	VGEZOZJJXPKDEJ-PRJMDXOYSA-N	323.286	-1.693	0	40	DAAB	in-vitro
O=P(O)(O)c1cc(P(=O)(O)O)cc(P(=O)(O)O)c1	96395016	OARRIBWWCWLELO-UHFFFAOYSA-N	318.051	-1.904	0	40	DAAB	
Cc1n[nH]c(N2CCN(c3nc(=O)c(C)n[nH]3)CC2)nc1=O	8914320	CVXBIEUCUHIOSE-UHFFFAOYSA-N	304.314	-1.413	0	40	DAAB	
CNC(=O)[C@H]1CN(C)CCN(C(=O)Cn2nc(C)ccc2=O)C1	257268019	MJXCMOHWOORLKV-LBPRGKRZSA-N	321.381	-1.312	0	40	DAAB	
OC[C@@H](O)[C@@H]1O[C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	5339429	KQGDHQMGZYKKGX-NKTODWNOSA-N	300.307	-1.636	0	40	DAAB	
O=C(N[C@@H]1[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]1O)OCc1ccccc1	2386665	FRTOTMQAWIIMKK-WJTVCTBASA-N	313.306	-1.287	0	40	DAAB	
Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](OP(=O)(O)O)[C@@H]2O)c(=O)n1	4535613	UOOOPKANIPLQPU-ZAKLUEHWSA-N	323.198	-2.446	0	40	DAAB	
Cn1ncc2c(=N)n(C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)cnc21	4777692	DFOJLUJCIYDUGJ-QCLAVDOMSA-N	313.314	-3.315	0	40	DAAB	
OC[C@@H](O)[C@@H](O)Cc1cnc([C@@H](O)[C@@H](O)[C@H](O)CO)cn1	5370849	FBDICDJCXVZLIP-KQSJRHEJSA-N	304.299	-3.519	0	40	DAAB	in-man
Cn1c(=O)n2n(c1=O)[C@H]1[C@H]3C=C[C@@]1(C2)n1c(=O)n(C)c(=O)n13	101048770	DVDOQZMOQYNCAC-LTMDPNIMSA-N	304.266	-2.915	0	40	DAAB	
C[C@@H](OC(=O)[C@H](CCCNC(=O)CO)NC(=O)CO)C(=O)O	248287437	GEQNZJFHVAEYKJ-SFYZADRCSA-N	320.298	-2.632	0	40	DAAB	
CN1CCO[C@@](C)(C(=O)N2CCN(S(C)(=O)=O)CC2)C1	257246519	IUMAAIAFNGVDRE-GFCCVEGCSA-N	305.400	-1.189	0	40	DAAB	
CC(=O)NCCNC(=O)Cn1c(=O)[nH]c(=O)c2ccccc21	27671924	ZEHWSBRZMREHCQ-UHFFFAOYSA-N	304.306	-1.058	0	40	DAAB	
CCOCC(=O)N1CCN(S(C)(=O)=O)C[C@H](C(=O)NC)C1	257217779	DAOFFCZDFBOOQU-SNVBAGLBSA-N	321.399	-1.511	0	40	DAAB	
CC1(C)NC(=O)N(CC(=O)N2C[C@@H](O)[C@H](N3CCCC3)C2)C1=O	257282296	OTEGCXKVEWVTOV-GHMZBOCLSA-N	324.381	-1.016	0	40	DAAB	
Nc1nc(Cl)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	4293729	TXWHPSZYRUHEGT-HAVMAKPUSA-N	301.690	-1.327	0	40	DAAB	
CC1=NN(CC(N)=O)c2nc3c(c(=O)n(C)c(=O)n3C)n2[C@H]1C	5148065	XMYWIGXPGZDMQS-ZETCQYMHSA-N	319.325	-1.324	0	40	DAAB	
CNC(=O)CN/C=C1/C(=O)NC(=S)N(CCOC)C1=O	6908215	ICTDLPJVLGFSOI-ALCCZGGFSA-N	300.340	-1.904	0	40	DAAB	
CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)[nH]1	5544768	XBUKSMTYONJOSY-UBAFNQBPSA-N	319.339	-2.296	0	40	DAAB	
O=C(CCn1cnnn1)N1CC[C@](O)(CN2CCOCC2)C1	257213523	CHXSQYOSLIWLAF-ZDUSSCGKSA-N	310.358	-1.641	0	40	DAAB	
Cn1cnc(C(=O)N2C[C@@H]3OCCN(S(C)(=O)=O)[C@@H]3C2)n1	1565544261	HFEUMIRJTWUGRM-BDAKNGLRSA-N	315.355	-1.700	0	40	DAAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(N)=O)CC1	33327151	ZLOJINJSFLPSFV-UHFFFAOYSA-N	316.339	-1.742	0	40	DAAB	
C[C@@H]1[C@H](N2CCOCC2)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@@]21O	95099942	QHHPNWHXZRWHCV-WQHBLYJGSA-N	310.310	-1.299	0	40	DAAB	
CCS[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)n1ccc(=O)[nH]c1=O	5201357	JGRHVLNUBNJTHX-PRQTWWFRSA-N	306.340	-2.137	0	40	DAAB	
CN(Cc1cn([C@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O)N=O	5809440	GABSSSKTSUDZKX-XHNCKOQMSA-N	300.271	-1.710	0	40	DAAB	
OC[C@@H]1O[C@@H](O[C@@H]2[C@H](O)[C@H](O)OC[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O	77292984	XSXQXHMPBBNYRD-QDUDNQGCSA-N	312.271	-4.758	0	40	DAAB	in-vitro
Cn1c(=O)ccn(CC(=O)NCc2nnc3n2CCC3)c1=O	32059006	IGZDWYRKRTZLKF-UHFFFAOYSA-N	304.310	-1.599	0	40	DAAB	
CC(=O)c1c(O)cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	37246002	VXNVOYRAYBBNPE-SWTDPAGASA-N	314.290	-1.227	0	40	DAAB	
OC[C@H]1O[C@H](On2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	72482059	VWALXVRWDCQLCN-KQYNXXCUSA-N	302.674	-1.653	0	40	DAAB	
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(Cl)c(=O)[nH]1	17175467	JKOGHSYGGIVPJV-ICKFSKTQSA-N	323.758	-1.004	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2cc(C(=O)N3CC[C@H](C(N)=O)C3)cnc21	71821040	BFMHNDNJKDOGLL-ZETCQYMHSA-N	317.305	-1.431	0	40	DAAB	
Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	26575945	BIXYYZIIJIXVFW-BDXYJKHTSA-N	301.690	-1.327	0	40	DAAB	
CN1CCN(Cc2nnc(CN3CCN(C)CC3)n2N)CC1	225149067	MNSRTJIGQLPPOM-UHFFFAOYSA-N	308.434	-1.513	0	40	DAAB	
COCc1cn(C[C@H]2OC[C@H](O)[C@H]2NC2CCNCC2)nn1	1549159156	DQBQKWBAGVUYHO-BFHYXJOUSA-N	311.386	-1.106	0	40	DAAB	
OCCN(CCO)c1nc(Cl)nc(N(CCO)CCO)n1	109481	CCOODJAWWFUZLD-UHFFFAOYSA-N	321.765	-1.893	0	40	DAAB	
COc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(C=O)c(=O)n1C	5760801	UWBPJUSXYAPEIO-DQUBFYRCSA-N	315.282	-2.548	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCNCC1)n2CC(N)=O	6161088	DAUCXVQQMYXRQD-UHFFFAOYSA-N	307.314	-2.682	0	40	DAAB	
CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1N1C(=O)c2ccccc2C1=O	5496017	DYRBBRIJDAJADF-HJHSNUOESA-N	323.301	-1.263	0	40	DAAB	
CC(C)[C@H](C(=O)O)N(C[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	5733388	JHNVKDQXPANPLJ-VCMDJLOCSA-N	308.287	-2.120	0	40	DAAB	
Nc1ccn([C@@H]2O[C@H](CO)[C@@H]3O[P@@](=O)(O)O[C@H]32)c(=O)n1	17046973	NMPZCCZXCOMSDQ-PXBUCIJWSA-N	305.183	-1.400	0	40	DAAB	biogenic,in-vitro
NC[C@@H]1O[C@H](C(=O)NCCc2cnccn2)[C@H](O)[C@H](O)[C@H]1O	585286144	OBFBQKOGNPGHHC-HGCLJGPKSA-N	312.326	-3.056	0	40	DAAB	
OC[C@@H](O)[C@@H]1O[C@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O	1757549	KQGDHQMGZYKKGX-BSOLPCOYSA-N	300.307	-1.636	0	40	DAAB	
CSc1nc2c(ncn2[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	8655929	GBYNCABPYXTMHP-KQYNXXCUSA-N	314.323	-1.547	0	40	DAAB	
CN(CC(=O)N1CCC2(CC1)NC(=O)NC2=O)S(C)(=O)=O	46331431	NIWMMSRMFOGEEO-UHFFFAOYSA-N	318.355	-1.922	0	40	DAAB	
CSc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)[nH]1	17175025	XBUKSMTYONJOSY-WNCVEWTGSA-N	319.339	-2.296	0	40	DAAB	
CCn1c(N2CCN(CCO)CC2)nc2c1c(=O)[nH]c(=O)n2C	22768324	BOUWCGCDNMOHMW-UHFFFAOYSA-N	322.369	-1.443	0	40	DAAB	
CS(=O)(=O)NCC(=O)N1C[C@@H](O)[C@H](N2CCOCC2)C1	257236683	HDEYYHXAZFGHGN-NXEZZACHSA-N	307.372	-2.561	0	40	DAAB	
O=C(CN[C@@H]1CCS(=O)(=O)C1)N[C@H]1CCS(=O)(=O)C1	39287082	BLQYCVRFYJHMMF-BDAKNGLRSA-N	310.397	-1.934	0	40	DAAB	
Cc1nn(C)c(C)c1NC(=O)C(=O)NCCN1CCNCC1	40267014	XEWNASULKJEYBA-UHFFFAOYSA-N	308.386	-1.003	0	40	DAAB	
Cn1c(N)c(C(=O)CN2CCNC(=O)CC2)c(=O)n(C)c1=O	12805451	ZMACMDQUEILHFB-UHFFFAOYSA-N	309.326	-2.329	0	40	DAAB	
Nc1ccn([C@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)O[C@H]23)c(=O)n1	4521347	NMPZCCZXCOMSDQ-UCVXFZOQSA-N	305.183	-1.400	0	40	DAAB	biogenic,in-vitro
CNC(=O)[C@@H]1CN(C(C)=O)CCN(C(=O)CN2CCCC2=O)C1	257341598	ZKZWSULIIQJZQN-GFCCVEGCSA-N	324.381	-1.338	0	40	DAAB	
CSc1nc(O)c(C=O)c(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)n1	8652717	ITVPUYOBKAGVDF-DAGMQNCNSA-N	317.323	-1.433	0	40	DAAB	
CC[C@@H](CO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO	13215761	GPEWINMGNPPOCM-QMMMGPOBSA-N	311.342	-1.391	0	40	DAAB	
CN1N=C(C(=O)NCCCN(C)S(C)(=O)=O)CCC1=O	41422072	FJMAVOBBNILFJJ-UHFFFAOYSA-N	304.372	-1.008	0	40	DAAB	
C[C@@]1(C(=O)N2CCNC(=O)C2)CN(S(C)(=O)=O)CCO1	257303500	SHNAVTDOBKBAIU-NSHDSACASA-N	305.356	-2.005	0	40	DAAB	
Nc1nc2c(nc(NO)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	4877142	RSXBCNVKGMXLHG-VCAJRUBLSA-N	314.258	-2.886	0	40	DAAB	
O=C(O)CCNS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	32917474	IRFHBOCCXMENGZ-UHFFFAOYSA-N	313.291	-1.031	0	40	DAAB	
Nc1nc(Cl)c2ncn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4293730	TXWHPSZYRUHEGT-HFXAWCPLSA-N	301.690	-1.327	0	40	DAAB	
Nc1ccccc1S[C@]1(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4762240	HHIJYUOOLPFOBP-FRNCOOQWSA-N	303.336	-1.519	0	40	DAAB	
CC(C)CC(C1C(=O)NC(=O)NC1=O)C1C(=O)NC(=O)NC1=O	5380420	KZWVXTQQIVGDBS-UHFFFAOYSA-N	324.293	-1.387	0	40	DAAB	
CC1(C)NC(=O)N(C[C@H](O)CN2CCN(CCO)CC2)C1=O	71280186	ONPAPFOWSLOKQJ-LLVKDONJSA-N	314.386	-1.712	0	40	DAAB	
COCC(=O)N1CCO[C@]2(COCCN(S(C)(=O)=O)C2)C1	96076884	RYSRERBPPQLQTI-GFCCVEGCSA-N	322.383	-1.478	0	40	DAAB	
C=CS(=O)(=O)CC(=O)NCCNC(=O)CS(=O)(=O)C=C	2567280	QWZOJDWOQYTACD-UHFFFAOYSA-N	324.380	-1.665	0	40	DAAB	
Nc1cc(=O)[nH]c(SCC(=O)N[C@H]2CCS(=O)(=O)C2)n1	9477356	UEDHZSSMUUCBTQ-LURJTMIESA-N	318.380	-1.253	0	40	DAAB	
CN(CC(N)=O)S(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C	27914400	IQZCUXAWPKOBAO-UHFFFAOYSA-N	312.351	-1.017	0	40	DAAB	
O=C(O)COC(=O)[C@@H](CCCNC(=O)CO)NC(=O)CO	247369755	GUWWKBQATNNPLJ-SSDOTTSWSA-N	306.271	-3.020	0	40	DAAB	
NS(=O)(=O)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	6045262	XBNGZUVQEDZWQC-ZRUFSTJUSA-N	304.324	-1.815	0	40	DAAB	
NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2[nH]cnc(=O)c12	17428735	LOSRKKCSRWGBII-HIFLKKFUSA-N	310.266	-2.565	0	40	DAAB	
Cc1nn(C)cc1S(=O)(=O)N1CCN(C)C[C@H](C(N)=O)C1	257258970	KWGSDVYOIGKEDR-JTQLQIEISA-N	315.399	-1.234	0	40	DAAB	
CN(C)C(=O)N1CC(=O)NC[C@@]12CCN(C(=O)C1CC(O)C1)C2	585101568	OYCBYDYSLFVITQ-QKFMDRJYSA-N	324.381	-1.158	0	40	DAAB	
OC[C@@H](O)[C@@H](O)Cc1cnc([C@H](O)[C@H](O)[C@H](O)CO)cn1	3920174	FBDICDJCXVZLIP-MTVMDMGHSA-N	304.299	-3.519	0	40	DAAB	in-man
CNC(=O)[C@H]1COC2(CN1C)CN(S(=O)(=O)N(C)C)C2	247958523	PIYLCOLAUFXSRX-SECBINFHSA-N	306.388	-2.076	0	40	DAAB	
COCCO[C@@H]1[C@@H](n2ccc(N)nc2=O)O[C@H](CO)[C@H]1O	230402588	YKOGMMXZKKVMBT-SNXWAXQRSA-N	301.299	-1.892	0	40	DAAB	
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1C[C@H](O)CO	4370678	FVIGAXWFAHZCGE-VIFPVBQESA-N	321.337	-1.344	0	40	DAAB	
O=C1CO[C@]2(COCCN(CCO)C2)CN1c1cncnc1	96240248	FKDNOPWEIZLZTD-AWEZNQCLSA-N	308.338	-1.097	0	40	DAAB	
CCOC(=O)C[C@@H](NC(=O)C[C@H](N)C(=O)O)C(=O)OCC	1709634	IRRORVYDQGKBDU-JGVFFNPUSA-N	304.299	-1.211	0	40	DAAB	
CC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@@H](O)[C@H](O)CO)C2=O	19322884	XYMHZKLJMGSBGX-CFUUVWJASA-N	300.355	-2.386	0	40	DAAB	
CS(=O)(=O)N1CCC[C@@H]1C(=O)N1CCO[C@H](C(=O)O)C1	43701073	XWBXXXCPPBASPN-BDAKNGLRSA-N	306.340	-1.278	0	40	DAAB	
COCCNC(=O)C[C@@H]1C[C@H]2O[C@H](CN(C)C)[C@@H](O)[C@H]2O1	225515772	KXBDRCQNRNSOKH-LZFBMIIGSA-N	302.371	-1.014	0	40	DAAB	biogenic,in-vitro
C[C@H](C(=O)NC(N)=O)N1CCN(C(=O)CN2CCCC2)CC1	69622389	WSBDLGBEYPRELQ-LLVKDONJSA-N	311.386	-1.190	0	40	DAAB	
CCN(CC)S(=O)(=O)N1C[C@@H](O)[C@H](NS(C)(=O)=O)C1	257207319	BHFIFVBKXIFKPK-RKDXNWHRSA-N	315.417	-1.833	0	40	DAAB	
Cc1nn(C)c(C)c1S(=O)(=O)N1CCO[C@@H](C(N)=O)C1	51164231	OVDNPPRXXZDNBS-SECBINFHSA-N	302.356	-1.088	0	40	DAAB	
O=C(Cn1cnnn1)N1C[C@@H]2OCCN(c3ncccn3)[C@H]2C1	2056224418	ITTMNQYOPRMLNA-QWRGUYRKSA-N	316.325	-1.421	0	40	DAAB	
Nc1ccn([C@@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)O[C@H]32)c(=O)n1	4521349	NMPZCCZXCOMSDQ-MLQRGLMKSA-N	305.183	-1.400	0	40	DAAB	biogenic,in-vitro
CNC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	4824757	CWBWQJFAAJKLPY-DUWABBFASA-N	323.309	-2.015	0	40	DAAB	
C[C@H](C(=O)N1CCOCC1)n1cnc2c1c(=O)n(C)c(=O)n2C	21984181	WKVXBRSXFPNUOS-SECBINFHSA-N	321.337	-1.147	0	40	DAAB	
CCn1ccnc(N2CCN(S(=O)(=O)NC)CC2)c1=O	521670058	ZKFKTZHFDUIMTL-UHFFFAOYSA-N	301.372	-1.151	0	40	DAAB	
CN(Cc1cn([C@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O)N=O	5809442	GABSSSKTSUDZKX-HRDYMLBCSA-N	300.271	-1.710	0	40	DAAB	
Nc1nc2c(nc(NO)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17418547	RSXBCNVKGMXLHG-AJFJRRQVSA-N	314.258	-2.886	0	40	DAAB	
O=C(NCN1CCOCC1)NC(=O)NCN1CCOCC1	31672135	VNMASDKTFGCGSN-UHFFFAOYSA-N	301.347	-1.425	0	40	DAAB	
O=C(/C=C/c1ccccc1)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	4082806	WAFHLLSBJPHRRK-AVHQAYHISA-N	312.318	-1.321	0	40	DAAB	
CCNC(=O)NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	6033798	RTMMJOFZDGVTEK-UHFFFAOYSA-N	308.298	-1.721	0	40	DAAB	
CN(CC(N)=O)C(=O)CCn1cnc2c1c(=O)n(C)c(=O)n2C	46980328	ZXEJTURENLJGQK-UHFFFAOYSA-N	322.325	-2.233	0	40	DAAB	
O=C1NC(=O)C2(CCN(C(=O)CN3CSCC3=O)CC2)N1	54705285	XHXGUHAVFQEPCB-UHFFFAOYSA-N	312.351	-1.280	0	40	DAAB	
CC(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	4823980	RMIAANGDAQJRIT-QRKAXHLRSA-N	309.282	-1.409	0	40	DAAB	in-vitro
CC[C@@H](O)CN1CCN(C(=O)CCn2cc[nH]c(=O)c2=O)CC1	71882231	SZGTXRPEEMAYJT-GFCCVEGCSA-N	324.381	-1.158	0	40	DAAB	
CC([C@@H](C(=O)O)S(=O)(=O)O)[C@@H](C(=O)O)S(=O)(=O)O	1764595	PASYXLKCISNSQW-IMJSIDKUSA-N	306.270	-1.696	0	40	DAAB	
COC(=O)C[C@@H]1C(=O)NCCN1C(=O)CN1CCN(C)CC1	20800264	CHSSFIDBOPMZFL-LLVKDONJSA-N	312.370	-1.876	0	40	DAAB	
O=C1CN(CN2CCOCC2)C(=O)CN1CN1CCOCC1	31749840	CWBMMORFPPWBKB-UHFFFAOYSA-N	312.370	-1.763	0	40	DAAB	
Cc1nnc2n1C[C@@H](NC(=O)CN(C)S(C)(=O)=O)CC2	97198078	VIRWPKLJMFSYNI-VIFPVBQESA-N	301.372	-1.091	0	40	DAAB	
CN(C)C(=O)N1CC(=O)NC[C@]12CCN(C(=O)C1CC(O)C1)C2	585101567	OYCBYDYSLFVITQ-NWHVRFAMSA-N	324.381	-1.158	0	40	DAAB	
O=C1N2CN(CCO)CN3C(=O)N4CN(CCO)CN1C4C23	20123744	TXHIMKCEJNMUTB-UHFFFAOYSA-N	312.330	-2.440	0	40	DAAB	biogenic
CNC(=O)NC(=O)CN1CCN(C(=O)N2CCOCC2)CC1	35989366	DCMZNHUTOBRGQH-UHFFFAOYSA-N	313.358	-1.488	0	40	DAAB	
CC(=O)Nc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	3897453	MWORTZMMHPGPGD-MQLXINIDSA-N	312.322	-1.143	0	40	DAAB	
OC[C@@H]1O[C@@H](Sc2ncnc3nc[nH]c23)[C@@H](O)[C@H](O)[C@@H]1O	5613352	NHEYDIBIIVVJLP-LFRLGQHFSA-N	314.323	-1.755	0	40	DAAB	
CC(C)(N)C(=O)N1CCOC[C@](O)(CNS(C)(=O)=O)C1	257227299	FOPAYLMFVKTLDK-NSHDSACASA-N	309.388	-2.137	0	40	DAAB	
CSc1nc2c(ncn2[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)[nH]1	8655928	GBYNCABPYXTMHP-CRKDRTNXSA-N	314.323	-1.547	0	40	DAAB	
CN(C)C(=O)N1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	40513762	XRPPIIKVAMOPMQ-UHFFFAOYSA-N	309.370	-1.117	0	40	DAAB	
Cc1cc(CN(C)C(=O)[C@H]2O[C@@H](CN)[C@H](O)[C@@H](O)[C@H]2O)no1	585284878	IYZPSMDFOLLITE-HGCLJGPKSA-N	315.326	-2.250	0	40	DAAB	
O=C(O)[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](O)[C@H](O)[C@H]1O	2151305	QSUILVWOWLUOEU-RWHSBRQSSA-N	315.234	-1.134	0	40	DAAB	biogenic
Cn1ccnc1CNC(=O)[C@H]1O[C@@H](CN)[C@H](O)[C@@H](O)[C@H]1O	585283760	CIXDMXCBWNKWEI-BEWSIZLOSA-N	300.315	-3.155	0	40	DAAB	
CN[C@H]1CCCN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1	53203110	YTWHHEJQLWEKJC-VIFPVBQESA-N	316.383	-1.544	0	40	DAAB	
CN(C)C(=O)CN1CC[C@H]2CN(S(C)(=O)=O)C[C@@H]2C1=O	96249058	WRNHAFFFUBAGQN-UWVGGRQHSA-N	303.384	-1.186	0	40	DAAB	
Cc1cn([C@@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	3870253	GYOZYWVXFNDGLU-FXQIFTODSA-N	322.210	-1.397	0	40	DAAB	biogenic
CS(=O)(=O)N1CCC(C(=O)N[C@@H]2C[C@H](O)[C@@H](CO)C2)CC1	107287123	JLTOFMYRHKJWND-WOPDTQHZSA-N	320.411	-1.094	0	40	DAAB	
COCCO[C@@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O	230402580	XTXNROBDOKPICP-SNXWAXQRSA-N	302.283	-2.181	0	40	DAAB	
N[C@@H]1CO[C@H](Cn2c(=O)nc(O)c3ccccc32)[C@@H](O)[C@H]1O	1615155229	KEBJFUXWNZRCFH-KXGXSXBTSA-N	307.306	-1.450	0	40	DAAB	
O=C(NCCO)C(C(=O)NCCO)[C@H]1CCS(=O)(=O)C1	3681341	JBPRPMMLWZVNGV-QMMMGPOBSA-N	308.356	-2.746	0	40	DAAB	
O=C(NCCCn1ccnc1)C(=O)Nc1c[nH]c(=O)[nH]c1=O	12323800	IHDOACFEMFCPAJ-UHFFFAOYSA-N	306.282	-1.595	0	40	DAAB	
CSc1nc2c(ncn2[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17191040	GBYNCABPYXTMHP-KMPDEGCQSA-N	314.323	-1.547	0	40	DAAB	
CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=S)c21	38232996	VAXBEGYAFJOXBG-KQYNXXCUSA-N	315.355	-1.626	0	40	DAAB	
CC(=O)N1CCN(S(=O)(=O)c2cn[nH]c2)C[C@@H](C(N)=O)C1	257217776	DANYZCGJXFWTTI-VIFPVBQESA-N	315.355	-1.636	0	40	DAAB	
COc1ccc(-n2ccc(C(=O)NC(C(N)=O)C(N)=O)n2)cc1	55183820	UFVWGMHTRSNZHI-UHFFFAOYSA-N	317.305	-1.050	0	40	DAAB	
CN(C)CCNC(=O)[C@@H]1C[C@H]2CN(S(C)(=O)=O)C[C@H]1O2	107806657	OGDQDHPFWKBSPO-HBNTYKKESA-N	305.400	-1.287	0	40	DAAB	
CS(=O)(=O)NC[C@]1(O)CN(C(=O)c2cccnc2)C[C@H]1O	257269151	MOTRIYBHCNDELM-PWSUYJOCSA-N	315.351	-1.821	0	40	DAAB	
O=c1[nH]cc(CS(=O)(=O)Cc2c[nH]c(=O)[nH]c2=O)c(=O)[nH]1	1615551	URMHILYYFZOYSQ-UHFFFAOYSA-N	314.279	-2.445	0	40	DAAB	in-vitro
O=C(O)c1cc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O	5161733	SJRWBGQWNUAGPK-RMPHRYRLSA-N	315.278	-1.698	0	40	DAAB	in-vitro
CN(C)CCOC(=O)CN(S(C)(=O)=O)S(C)(=O)=O	5535372	VQXJVOOCCWGBHU-UHFFFAOYSA-N	302.374	-1.688	0	40	DAAB	
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(N)c(=O)[nH]1	5545828	TZLFZCHHZJNLME-UUOKFMHZSA-N	304.328	-2.075	0	40	DAAB	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@]4(O)O[C@H]([C@@H](O)[C@@]2(N1)[C@@H]4O)[C@@]3(O)CO	102214783	CFMYXEVWODSLAX-VKHAHCKOSA-N	319.270	-5.310	0	40	DAAB	
CC(=O)OCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	4013103	GGOGNIPNLKYIPA-UHFFFAOYSA-N	323.309	-1.887	0	40	DAAB	
NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@H]2O)n1	22066425	SDWIOXKHTFOULX-GUMKFJOWSA-N	324.186	-2.895	0	40	DAAB	
C[C@@H]1CN(S(=O)(=O)NCCNS(C)(=O)=O)C[C@@H](C)O1	58081059	GSYNLWNUOKTYLX-RKDXNWHRSA-N	315.417	-1.521	0	40	DAAB	
O=C(NCCN1CCOCC1)C(=O)NCCN1CCOCC1	19893135	IZXAEKBARBCJRQ-UHFFFAOYSA-N	314.386	-2.117	0	40	DAAB	
CCc1nccn1CC(=O)N1C[C@@H](O)[C@](O)(CNC(C)=O)C1	257225006	FELBNOYAJGVVDH-RISCZKNCSA-N	310.354	-1.484	0	40	DAAB	
O[C@@H]1[C@H](O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1O	100082001	ZTUXXEBTGKCWOB-GBCTVKOBSA-N	312.271	-5.371	0	40	DAAB	
Nc1nc2c([nH]c(=S)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1	12362053	KZELNMSPWPFAEB-VCAJRUBLSA-N	315.311	-2.024	0	40	DAAB	biogenic
O=c1nc(N2CCOCC2)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17129982	LEFWDKOHIIIMGP-KXGXSXBTSA-N	313.310	-2.309	0	40	DAAB	
NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	3873910	OBZJZDHRXBKKTJ-QNQPIPONSA-N	309.282	-2.276	0	40	DAAB	
OC[C@@H](O)[C@@H]1O[C@H](OCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	5339424	KQGDHQMGZYKKGX-PRFQISJJSA-N	300.307	-1.636	0	40	DAAB	
CC1(C)S[C@@H]2[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)N2[C@@H]1C(=O)O	257219183	DFWZJTHNTWGVOY-DFBPBFKNSA-N	307.324	-2.423	0	40	DAAB	
Cn1c(=O)ccn(CC(=O)Nc2nc(CC(N)=O)cs2)c1=O	30677490	HQVGHVONSRFWMP-UHFFFAOYSA-N	323.334	-1.330	0	40	DAAB	
C[C@@H]1CNCCN1S(=O)(=O)c1cn(C)c(=O)n(C)c1=O	54371700	SZMSAJLFLNCTBZ-MRVPVSSYSA-N	302.356	-1.934	0	40	DAAB	
CS(=O)(=O)N1CCN(CCNC(=O)c2cc[nH]n2)CC1	65410475	ILZBJVNVTWLCCJ-UHFFFAOYSA-N	301.372	-1.283	0	40	DAAB	
Cc1cn([C@H]2C[C@@H](NS(C)(=O)=O)[C@H](CO)O2)c(=O)[nH]c1=O	4593506	MLDWQMDNVAIVJS-HRDYMLBCSA-N	319.339	-1.957	0	40	DAAB	
CNc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4946446	XKILAGHGKVXARL-HAVMAKPUSA-N	312.286	-2.645	0	40	DAAB	
CCn1cc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)cn1	257325222	WRZNPNQLMLIMEI-NXEZZACHSA-N	302.356	-1.363	0	40	DAAB	
Nc1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)n1	3869818	NCMVOABPESMRCP-GKROBHDKSA-N	307.199	-1.417	0	40	DAAB	in-vivo
O=C1C[C@H](c2ccc(O)cc2)[C@]2(O1)C(=O)O[C@@H]([C@H](O)CO)[C@H]2O	4994923	JVCLQSJXGOABTC-JNPGXQBXSA-N	324.285	-1.199	0	40	DAAB	
CC(=O)N1CCN(C(=O)C(=O)Nc2c[nH]c(=O)[nH]c2=O)CC1	12323437	FTQDWGHLBGLEDT-UHFFFAOYSA-N	309.282	-2.308	0	40	DAAB	
COCCN1CCC[C@@H]1CNC(=O)Cn1ccc(=O)n(C)c1=O	69509707	FTDUCYHPZORBEG-GFCCVEGCSA-N	324.381	-1.226	0	40	DAAB	
CNc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2OC)c(=O)[nH]1	165120930	OJTAZBNWKTYVFJ-IOSLPCCCSA-N	311.298	-1.573	0	40	DAAB	
O=C(O)CN(CC(=O)O)[C@@H]1C[C@H]1N(CC(=O)O)CC(=O)O	19364579	DZLFLJYBLLZASY-RNFRBKRXSA-N	304.255	-1.930	0	40	DAAB	
COC[C@H]1CCCN1[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(C)=O	20465261	KDKCGDIHDDIDGK-PEBLQZBPSA-N	302.371	-1.278	0	40	DAAB	biogenic,in-vitro
O=C(O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CCC(=O)N1	3010476	GVCTYSKUHKXJDZ-BDAKNGLRSA-N	323.309	-2.084	0	40	DAAB	biogenic
O=C(OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)c1ccccc1O	102812758	DTKRGJZNRMIPRF-WHOHXGKFSA-N	302.279	-2.015	0	40	DAAB	
OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@]1(CO)NN=C(c2ccccc2)S1	4018026	ZMFRZOKASUHFPF-UZWSLXQKSA-N	314.363	-1.552	0	40	DAAB	
NS(=O)(=O)c1ccc(NC(=O)C[C@@H]2NC(=O)NC2=O)cc1	16754245	CFFDOYGXBRMUEJ-QMMMGPOBSA-N	312.307	-1.129	0	40	DAAB	
Cc1nc(-c2ncccn2)sc1C(=O)NC(C(N)=O)C(N)=O	56405806	JLTFUGBQIXNWTJ-UHFFFAOYSA-N	320.334	-1.022	0	40	DAAB	
CNC(=O)CN1CCO[C@H]2CN(C(=O)c3cnccn3)C[C@H]21	96054333	JGXQVBORAKSTQY-NEPJUHHUSA-N	305.338	-1.252	0	40	DAAB	
CCNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4775792	FHXATHZJDXWJNU-TXRROPDSSA-N	310.314	-1.548	0	40	DAAB	
O=C(C1=NO[C@@H]2CN(C(=O)C3CC(O)C3)C[C@H]12)N1CCOCC1	1565546053	UTBYTDLAUAWASK-MMVSWEMESA-N	323.349	-1.171	0	40	DAAB	
Cn1nc(N)c2cn([C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23	5121103	HOGVTUZUJGHKPL-BUGNERGVSA-N	320.309	-1.488	0	40	DAAB	in-vitro
CC[C@H](O)CN1CCN(C(=O)CCNS(C)(=O)=O)CC1	72268896	FZVBBKSZTBGTRZ-NSHDSACASA-N	307.416	-1.159	0	40	DAAB	
CCCCN(CC(N)=O)CC(=O)N[C@H]1CCS(=O)(=O)C1	58300081	YWADOWWVOSBEJZ-JTQLQIEISA-N	305.400	-1.123	0	40	DAAB	
COCn1cnc2c(ccn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	4946451	FTLQKJWPZWJKIO-DCJFZGGZSA-N	311.294	-1.587	0	40	DAAB	
N=C(N)NCCC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)O	5180993	NPBGTPKLVJEOBE-IUCAKERBSA-N	302.379	-1.725	0	40	DAAB	endogenous,in-man
Cc1cn([C@@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	13523519	GYOZYWVXFNDGLU-PRJMDXOYSA-N	322.210	-1.397	0	40	DAAB	biogenic
COCCO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H]1n1cc(C)c(=O)[nH]c1=O	230402261	NEVQCHBUJFYGQO-WDCWCFNPSA-N	316.310	-1.873	0	40	DAAB	
O=C(Cn1cnnn1)N1C[C@@H]2OCCN(c3cnccn3)[C@H]2C1	2056224270	OZODUXDMXTUCCO-QWRGUYRKSA-N	316.325	-1.421	0	40	DAAB	
COc1cc(C=O)ccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	488469	LPRNQMUKVDHCFX-ZSLBOAEBSA-N	314.290	-1.314	0	40	DAAB	endogenous,in-man
CN(C)C(=O)CN1CCN(c2nn(C)c(=O)n(C)c2=O)CC1	25055072	PPOKTGKWHDYDLC-UHFFFAOYSA-N	310.358	-2.311	0	40	DAAB	
COCC(=O)NC[C@]1(O)CCN(c2ccnc(C)n2)C[C@H]1O	257303292	SGQFYQHERWEFSB-BXUZGUMPSA-N	310.354	-1.150	0	40	DAAB	
CN(C)C/C=C/C(=O)N[C@@H]1CCC[C@@H](N2CCNC(=O)C2)[C@@H]1O	585289777	NNALPLFNHFSLJN-ICGUKPFSSA-N	324.425	-1.066	0	40	DAAB	
CC[C@@H](CO)N1CCN(S(=O)(=O)N2CCOCC2)CC1	89943535	REKAICIWKCRQKG-LBPRGKRZSA-N	307.416	-1.048	0	40	DAAB	
Cn1c(C(=O)N2CCO[C@@](C)(C(N)=O)C2)cc(=O)n(C)c1=O	257244184	IKGNEUHNBOQLRZ-CYBMUJFWSA-N	310.310	-2.200	0	40	DAAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)CNS(C)(=O)=O)C1	257257851	KRIWUBMBNPHCCU-SECBINFHSA-N	306.388	-2.328	0	40	DAAB	
COCCNC(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	22404816	DXQMDEDXIZBCFI-VIFPVBQESA-N	317.367	-1.086	0	40	DAAB	
CN(C)CCn1c(=O)c2c(ncn2C[C@H](O)CO)n(C)c1=O	1321569	OKWMTFYIQTVMIC-VIFPVBQESA-N	311.342	-2.189	0	40	DAAB	biogenic
C[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O	2561115	COYHRQWNJDJCNA-NUJDXYNKSA-N	321.330	-3.490	0	40	DAAB	
CC(=O)NCCNC(=O)CN1CCN(Cc2nccn2C)CC1	69538493	REMFODFTSDPBIX-UHFFFAOYSA-N	322.413	-1.210	0	40	DAAB	
NC(=O)C1(CNC(=O)NCCN2CCOCC2)CCOCC1	42950597	KLGANLJLLXNGEC-UHFFFAOYSA-N	314.386	-1.100	0	40	DAAB	
O=[N+]([O-])N1CCN([N+](=O)[O-])C2C1N([N+](=O)[O-])CCN2[N+](=O)[O-]	104823693	HNIYFQYULIZVBV-UHFFFAOYSA-N	322.194	-2.359	0	40	DAAB	
NC(=O)CCN1CCOC[C@@](O)(CNC(=O)c2cnco2)C1	257269656	MQVFWNROWNHHSA-CYBMUJFWSA-N	312.326	-1.657	0	40	DAAB	
CSc1nc2c(O)ncnc2n1[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	105171340	GJGPCJBVULGMHJ-XJCFNFQFSA-N	314.323	-1.135	0	40	DAAB	
Nc1nc2c(nc(Cl)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	33902774	KZEYUNCYYKKCIX-UMMCILCDSA-N	317.689	-2.033	0	40	DAAB	
Cn1cc(CN2CCN(S(C)(=O)=O)C[C@H](C(N)=O)C2)cn1	257277141	NWPODRCROBQLKZ-LLVKDONJSA-N	315.399	-1.401	0	40	DAAB	
CS(=O)(=O)c1nnnn1CCn1nnnc1S(C)(=O)=O	8892098	SNLAHZJEEZYNNK-UHFFFAOYSA-N	322.332	-2.833	0	40	DAAB	
O=CN(CCN[C@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	217392269	BOYLWJGUBQJVOT-WDEREUQCSA-N	324.424	-1.591	0	40	DAAB	
CS(=O)(=O)NC[C@]1(O)CN(C(=O)c2ccccc2)C[C@H]1O	257274386	NKVQQDCCPYMAJX-YPMHNXCESA-N	314.363	-1.216	0	40	DAAB	
CC(=O)c1c(O)cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4557399	VXNVOYRAYBBNPE-OMRNGCIESA-N	314.290	-1.227	0	40	DAAB	
COCn1cnc2c(ccn2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O	4946452	FTLQKJWPZWJKIO-WJZNIJOASA-N	311.294	-1.587	0	40	DAAB	
CN(C)C(=O)CNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O	9367248	AMOOFYYLHLROAJ-UHFFFAOYSA-N	322.325	-2.362	0	40	DAAB	
NC(=O)NCCC(=O)NC[C@H]([C@H]1CCOC1)N1CCOCC1	69351807	HPFBTOYTNYJLPV-NWDGAFQWSA-N	314.386	-1.102	0	40	DAAB	
O=c1cccc2n1C[C@H]1C[C@H]2CN([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C1	250210830	YZULSPRIHDHBPE-WYBKVBSMSA-N	322.361	-1.294	0	40	DAAB	
O=C(N[C@@H]1CN(CC2(O)CCOCC2)C[C@H]1O)c1cc[nH]n1	257244666	IMHRKUJTQYWCNU-VXGBXAGGSA-N	310.354	-1.274	0	40	DAAB	
O=C1CN(C(=O)[C@H]2CCCN2C(=O)[C@H]2CCCN2)C(=O)CN1	1643057	CEIVBWRYMQRQJR-NXEZZACHSA-N	308.338	-1.786	0	40	DAAB	
C[C@H](O)[C@@H](C(=O)O)N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	5812392	XKGFBXMVLNFKCK-HBFZMRAZSA-N	310.259	-3.395	0	40	DAAB	
O=C(COC(=O)c1ccc[nH]c1=O)N[C@H]1CCS(=O)(=O)C1	12973862	XLGRQOCDYLGNOQ-QMMMGPOBSA-N	314.319	-1.165	0	40	DAAB	
COCC(=O)NC[C@@H]1CN(S(C)(=O)=O)Cc2cncn21	247862943	WNVDTOHCCNEPHM-SNVBAGLBSA-N	302.356	-1.038	0	40	DAAB	
O=C(N[C@@H]1CCS(=O)(=O)C1)C(=O)N[C@@H]1CCS(=O)(=O)C1	2482082	HVUDWKHJTKASIX-HTQZYQBOSA-N	324.380	-2.407	0	40	DAAB	
COCn1cnc2c(ccn2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1=O	4946453	FTLQKJWPZWJKIO-MPXOCVNLSA-N	311.294	-1.587	0	40	DAAB	
OC[C@@H]1O[C@H](n2cnc3nc(S)nc(O)c32)[C@@H](O)[C@@H]1O	17428511	XZRCDMOVOPVOFF-HFXAWCPLSA-N	300.296	-1.568	0	40	DAAB	
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](N)C[C@H]2N)[C@H](N)C[C@@H]1O	77311599	QBWLTQZEVUXXSR-GBOJFOSASA-N	306.363	-4.086	0	40	DAAB	in-vitro
CNC(=O)NC(=O)CN1CCCC[C@H]1CNS(C)(=O)=O	30589496	MOQBMMIVCKBCOB-VIFPVBQESA-N	306.388	-1.154	0	40	DAAB	
O=S1(=O)CC[C@H](N2CCN([C@H]3CCS(=O)(=O)C3)CC2)C1	40166230	SBSPBYNNGXUQPC-RYUDHWBXSA-N	322.452	-1.022	0	40	DAAB	
CC(=O)N1CCN([C@@H]2CN(C(=O)Cn3cccn3)C[C@H]2O)CC1	257333661	YCMQBODUXQELPJ-ZIAGYGMSSA-N	321.381	-1.381	0	40	DAAB	
C[C@@H](OC(=O)[C@@H](CCCNC(=O)CO)NC(=O)CO)C(=O)O	248287435	GEQNZJFHVAEYKJ-HTQZYQBOSA-N	320.298	-2.632	0	40	DAAB	
CS(=O)(=O)NC[C@]1(O)CCN(c2ccncn2)C[C@H]1O	257219563	DHGBCBXXNUSTMY-MWLCHTKSSA-N	302.356	-1.672	0	40	DAAB	
CN1C(=O)C(C2C(=O)N(C)C(=O)N(C)C2=O)C(=O)N(C)C1=O	1592958	UYAUGHMNHZOKNB-UHFFFAOYSA-N	310.266	-1.680	0	40	DAAB	
COc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4916553	MWVSREMEETTXDC-HFXAWCPLSA-N	313.270	-2.678	0	40	DAAB	
O=S1(=O)C[C@@H](O)[C@H](NN[C@@H]2CS(=O)(=O)C[C@@H]2O)C1	19170550	VMFLIANSPJLKSS-XUTVFYLZSA-N	300.358	-3.604	0	40	DAAB	
O=C(O)c1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	238740003	DKNOHNCMCYDVLT-CDHFTJPESA-N	314.246	-1.344	0	40	DAAB	in-vitro
COCCn1c(N2CCN(C)CC2)nc2c1c(=O)[nH]c(=O)n2C	3903343	AMRBGNJQBYQOIZ-UHFFFAOYSA-N	322.369	-1.179	0	40	DAAB	
COC(=O)c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4303669	ONKIQNFPVXNOBV-KSFQGOMNSA-N	314.290	-1.348	0	40	DAAB	in-man
O=c1[nH]cnc2c1[nH]c(=S)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5807388	NSOSGFJJXFKRDG-UUOKFMHZSA-N	300.296	-1.606	0	40	DAAB	biogenic
CN(N)c1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	1730191	AHXUINXJWNXIQQ-HGOUYRHRSA-N	311.302	-2.670	0	40	DAAB	
CSc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4983187	ZLSIRPOPTWVEOT-PERBPWGJSA-N	313.339	-1.258	0	40	DAAB	
CCNC(=O)NC(=O)[C@@H](C)N1CCN(S(C)(=O)=O)CC1	24508271	CVYLGEHOWCCUIL-SECBINFHSA-N	306.388	-1.202	0	40	DAAB	
CS(=O)(=O)N1CCN(CCNC(=O)c2cnccn2)CC1	72242621	ZPTRBBZCETVHSM-UHFFFAOYSA-N	313.383	-1.216	0	40	DAAB	
O=c1nc(N2CCOCC2)ccn1[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	105404654	LEFWDKOHIIIMGP-SASUGWTJSA-N	313.310	-2.309	0	40	DAAB	
COCCN1CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C1	257319337	VRYCHTYXYYHMSG-NSHDSACASA-N	307.416	-1.086	0	40	DAAB	
O=C(OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c1ccccc1O	12861143	DTKRGJZNRMIPRF-BJDJZHNGSA-N	302.279	-2.015	0	40	DAAB	biogenic
COC(=O)[C@H](C)NC(=O)Cn1nc(N2CCOCC2)ccc1=O	71282803	NODLPETZWPGMEK-JTQLQIEISA-N	324.337	-1.242	0	40	DAAB	
CS(=O)(=O)N1CCC[C@@]12CCN(C(=O)CCN)C[C@@H]2O	257199809	AAXFBMPJWACKGY-JQWIXIFHSA-N	305.400	-1.277	0	40	DAAB	
O=C(O)COC(=O)C[C@H](NC(=O)CO)C(=O)OCC(=O)O	2060999702	JKJXAYZJHTYNKL-YFKPBYRVSA-N	307.211	-2.891	0	40	DAAB	
Nc1c(-c2nc(=O)cc[nH]2)ncn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	8652800	LDFZLLGJMRPQDT-HLSLMNAFSA-N	309.282	-2.173	0	40	DAAB	
Nc1nc(Cl)nc2c1ncn2[C@]1(O)O[C@H](CO)[C@H](O)[C@@H]1F	95836566	INHHKRVRRUIAPA-AALXMBJASA-N	319.680	-1.245	0	40	DAAB	in-vitro
Cn1cnnc1SCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	3245945	QTALORCTOZMNQJ-UHFFFAOYSA-N	310.339	-1.230	0	40	DAAB	
O=c1nc(N2CCOCC2)ccn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5461141	LEFWDKOHIIIMGP-JTLRNRKASA-N	313.310	-2.309	0	40	DAAB	
Cn1c(=O)cc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[nH]c1=O	5504252	LLCNSIWZGIBFKJ-UBAFNQBPSA-N	303.271	-3.715	0	40	DAAB	
O=C(N[C@@H]1[C@H](O)O[C@@H](CO)[C@@H](O)[C@@H]1O)OCc1ccccc1	16124942	FRTOTMQAWIIMKK-KIJLLGNVSA-N	313.306	-1.287	0	40	DAAB	in-vitro
COC(=O)[C@@]1(O)C[C@H](O)[C@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O1	2586056	BKZQMWNJESHHSA-KZYWSPAVSA-N	323.298	-3.783	0	40	DAAB	
Nc1c(-c2nccc(=O)[nH]2)ncn1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	18202769	LDFZLLGJMRPQDT-XTUIFYDRSA-N	309.282	-2.173	0	40	DAAB	
CCNC(=O)CN1CCN(S(=O)(=O)N2CCOCC2)CC1	40497369	CUSZXJHUGCXKHQ-UHFFFAOYSA-N	320.415	-1.683	0	40	DAAB	
Nc1nc2c(nc(NO)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1	17418540	RSXBCNVKGMXLHG-WCHFOYDZSA-N	314.258	-2.886	0	40	DAAB	
COc1nc2c(=O)[nH]c(N)nc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4916556	MWVSREMEETTXDC-FULWYAMNSA-N	313.270	-2.678	0	40	DAAB	
C[C@@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CCO1	10681971	DDRMBIPQHVSMDV-MRVPVSSYSA-N	303.340	-1.507	0	40	DAAB	
CNC(=O)[C@H]1CN(C(=O)CCOC)CCN(S(C)(=O)=O)C1	257204628	AVPDQOKKZUTWIR-JTQLQIEISA-N	321.399	-1.511	0	40	DAAB	
Cc1cc(CC(=O)N2CCN(C(=O)Cn3cnnn3)CC2)on1	557491570	PPOUVJPFCWFZOV-UHFFFAOYSA-N	319.325	-1.117	0	40	DAAB	
O=c1ccn([C@@H]2O[C@H](CO)[C@H]3O[P@](=O)(O)O[C@H]32)c(=O)[nH]1	4095845	HWDMHJDYMFRXOX-XVFCMESISA-N	306.167	-1.689	0	40	DAAB	endogenous,in-man
COc1nc(N)c(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)n1C	5846948	PGVODIOYTVZUKM-AIKLKQDHSA-N	302.287	-2.778	0	40	DAAB	
CC(C)C(=O)NCCNC(=O)C1CCN(S(N)(=O)=O)CC1	24650993	CYEXVRJXVIPQJX-UHFFFAOYSA-N	320.415	-1.210	0	40	DAAB	
COc1cc(CO)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	40880628	SIMPNXWTAVEOTO-RKQHYHRCSA-N	316.306	-1.634	0	40	DAAB	biogenic,in-vitro
CC(C)[C@H](NC(=O)COCO)C(=O)OCCOCC(=O)O	2060999774	GXPAQEXLWYKXSX-NSHDSACASA-N	307.299	-1.262	0	40	DAAB	
CCOC(=O)CN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C	38486430	TYBOKHGKMPRPOL-UHFFFAOYSA-N	307.310	-1.183	0	40	DAAB	
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1c(C)nc2c(=O)[nH]c(N)nc21	165361275	VKBDRYNPOJCCAX-IOSLPCCCSA-N	311.298	-1.724	0	40	DAAB	
Cn1c(=O)c2c(ncn2[C@@H]2CNC[C@@H](O)C[C@@]2(C)O)n(C)c1=O	585262454	QPDBCFSKHAWHQW-ATEUNZGCSA-N	323.353	-1.920	0	40	DAAB	
C[S@](=O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	5159470	WXOJULRVRHWMGT-IHGXFKGSSA-N	313.339	-1.594	0	40	DAAB	biogenic,in-vitro
O=C(OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1O	102812760	DTKRGJZNRMIPRF-WISYIIOYSA-N	302.279	-2.015	0	40	DAAB	
NC(=O)CNc1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	6041601	ONRDINHQRIKCDK-UKXFAHBVSA-N	301.259	-3.853	0	40	DAAB	
C[C@@H]1CN(S(=O)(=O)N2CCN(CC(N)=O)CC2)C[C@@H](C)O1	55292177	VPHVTEZVADZWLN-GHMZBOCLSA-N	320.415	-1.557	0	40	DAAB	
NCCC(=O)N1CCOC[C@](O)(CNC(=O)c2ccccn2)C1	257313644	UTMAOWWQXVWUQT-HNNXBMFYSA-N	322.365	-1.250	0	40	DAAB	
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1C[C@@H](O)CO	4370679	FVIGAXWFAHZCGE-SECBINFHSA-N	321.337	-1.344	0	40	DAAB	
CC(C)N(CC(N)=O)CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	14927146	RQBLMZZXZIXUMF-UHFFFAOYSA-N	311.342	-1.955	0	40	DAAB	
CN1CCN(c2nc3c(=O)[nH]cnc3n2C[C@H](O)CO)CC1	6564873	FJNVGMNGKSWXNQ-VIFPVBQESA-N	308.342	-1.775	0	40	DAAB	
O=C1[C@H]2C3C=CC([C@@H]2C(=O)N1CO)[C@H]1C(=O)N(CO)C(=O)[C@H]31	17141512	QSVYAVFXEIKNMM-RRSIJSIHSA-N	306.274	-2.096	0	40	DAAB	
Cn1c(=O)c2ccc(C(=O)NS(C)(=O)=O)nc2n(C)c1=O	40544108	QUNZNKJNAKATKY-UHFFFAOYSA-N	312.307	-1.678	0	40	DAAB	
CN(C)CCCNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C	2063415	IJQVBLGOXGPMMZ-UHFFFAOYSA-N	322.369	-1.498	0	40	DAAB	
N[C@H]1C[C@@H](N)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@@H](O)[C@@H]1O	5426353	WPYNTQYMFOTKRF-OSDBSAJISA-N	323.346	-5.082	0	40	DAAB	
NC(=O)C[C@H](NC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)O	2556646	KIGKSERBFCBQJG-VIFPVBQESA-N	319.273	-1.273	0	40	DAAB	
COC(=O)[C@]1(O)C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O1	4293697	BKZQMWNJESHHSA-FBUVDUAVSA-N	323.298	-3.783	0	40	DAAB	
O=c1cc(O)[n+]([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2sccn12	5520671	XXNXNUITLCTFNR-OIBQRHFYSA-O	301.300	-2.034	0	40	DAAB	
NS(=O)(=O)c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	6045261	XBNGZUVQEDZWQC-LNFKQOIKSA-N	304.324	-1.815	0	40	DAAB	
NC(=O)NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@H]2C1=O	12656994	PEIZYRRPTBHWDJ-OCAPTIKFSA-N	311.294	-1.100	0	40	DAAB	
C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)O	4899790	PEYNRYREGPAOAK-LSJOCFKGSA-N	323.353	-1.222	0	40	DAAB	
C[C@H](NS(C)(=O)=O)C(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1	83927526	FESLUSVKJVCOTR-SRVKXCTJSA-N	319.427	-1.018	0	40	DAAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@H](CO)CN(C)C)cn1	568749476	XRCCPAVGIPKSNP-JTQLQIEISA-N	316.383	-1.358	0	40	DAAB	
NC(=O)c1ccc(-c2nnn(CC(=O)N3CCNC3=O)n2)cc1	9513550	WTUHIBXMYVHUEO-UHFFFAOYSA-N	315.293	-1.009	0	40	DAAB	
CNC(=O)CN1CCC(N(C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1	585291510	PPMRUEKMSXWVHZ-BZPMIXESSA-N	301.387	-1.751	0	40	DAAB	
CCNC(=O)NC(=O)CN1CCN(S(=O)(=O)CC)CC1	52114935	JQYXLLZCKWKBGN-UHFFFAOYSA-N	306.388	-1.201	0	40	DAAB	
CC(=O)N1CCO[C@](C)(C(=O)N2CCn3c(CO)nnc3C2)C1	257317513	VKAFNANNHHGTSV-AWEZNQCLSA-N	323.353	-1.250	0	40	DAAB	
Cn1cc(S(=O)(=O)NCc2ccncc2)c(=O)n(C)c1=O	4271550	DMIOZRNXCGCVRU-UHFFFAOYSA-N	310.335	-1.043	0	40	DAAB	
O=C(O)COC(=O)[C@H](CCCNC(=O)CO)NC(=O)CO	247369762	GUWWKBQATNNPLJ-ZETCQYMHSA-N	306.271	-3.020	0	40	DAAB	
CN(C)c1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4718461	ASFQZUKBYFITHP-POYYFJLXSA-N	310.314	-1.914	0	40	DAAB	
Cn1c(Cn2nnn(-c3ccccc3)c2=O)cc(=O)n(C)c1=O	32865446	LJCXNEXEVAPGTN-UHFFFAOYSA-N	314.305	-1.125	0	40	DAAB	
CCS(=O)(=O)N1CCN(c2cc(=O)n(C)c(O)n2)CC1	1364257589	JMFDWEGMUKTARD-UHFFFAOYSA-N	302.356	-1.042	0	40	DAAB	
CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@@H](O)[C@@H](O)CO)C2=O	19312758	XYMHZKLJMGSBGX-PQMMNFETSA-N	300.355	-2.386	0	40	DAAB	biogenic
NC(=O)NCCC(=O)NC[C@H]([C@@H]1CCOC1)N1CCOCC1	69351806	HPFBTOYTNYJLPV-VXGBXAGGSA-N	314.386	-1.102	0	40	DAAB	
CN1CCN(C[C@]2(O)CCN(C(=O)CCn3cnnn3)C2)CC1	257267290	MGQAOUXAXMKNLM-CQSZACIVSA-N	323.401	-1.726	0	40	DAAB	
C[C@]1(CO)CC2(CCN(C(=O)CN)CC2)CN1S(C)(=O)=O	257300885	RWAYYFONDLUEBT-GFCCVEGCSA-N	319.427	-1.030	0	40	DAAB	
OC[C@@H]1O[C@H](n2cnc3c(=S)nc(O)[nH]c32)[C@H](O)[C@@H]1O	4878030	NWYWQXDBECLBTR-PXMDKTAGSA-N	300.296	-1.194	0	40	DAAB	
O=C1C[C@@H](c2ccc(O)cc2)[C@]2(O1)C(=O)O[C@@H]([C@H](O)CO)[C@H]2O	4994922	JVCLQSJXGOABTC-DPXGPQMFSA-N	324.285	-1.199	0	40	DAAB	
CNC(=O)C1(N=c2ccn(C)[nH]2)CCN(S(C)(=O)=O)CC1	2055745913	PSPRUFNZZOGVQP-UHFFFAOYSA-N	315.399	-1.206	0	40	DAAB	
CCCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)CO	12232592	WKBCBYHSASIMNP-QMMMGPOBSA-N	311.342	-1.391	0	40	DAAB	
CNC(=O)[C@@H]1C(=O)N(C)C(=N)N1c1nc(OC)nc(N(C)C)n1	20436215	AUNNGXWAELHPDU-ZCFIWIBFSA-N	322.329	-1.726	0	40	DAAB	
CNCC(=O)N1CCOC[C@](O)(CNC(=O)c2ccccn2)C1	257249491	JIPVNWOGRLQHGH-HNNXBMFYSA-N	322.365	-1.379	0	40	DAAB	
CN(C)S(=O)(=O)NCC1(NS(=O)(=O)N(C)C)CCC1	252478129	AEBHQDXFWOXNCU-UHFFFAOYSA-N	314.433	-1.299	0	40	DAAB	
Cc1cn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	3870254	GYOZYWVXFNDGLU-BIIVOSGPSA-N	322.210	-1.397	0	40	DAAB	
CC(=O)N[C@@]1(C(F)(F)F)C(=O)Nc2c1c(=O)n(C)c(=O)n2C	2486891	ULMFONLDDAVFSI-SNVBAGLBSA-N	320.227	-1.070	0	40	DAAB	
Nc1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1	8952080	IERHLVCPSMICTF-YDLFOAGRSA-N	323.198	-2.446	0	40	DAAB	
NS(=O)(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1	34781273	CATPRPFJRXCNSX-UHFFFAOYSA-N	305.381	-1.072	0	40	DAAB	in-vitro
O=C(O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1	4899791	VWXGFAIZUQBBBG-UWVGGRQHSA-N	309.326	-1.610	0	40	DAAB	
Cn1c(=O)ccn(CC(=O)N[C@H]2CCS(=O)(=O)C2)c1=O	32977484	VSZQGIIYFOBJQV-QMMMGPOBSA-N	301.324	-2.150	0	40	DAAB	
O=S1(=O)CC[C@H](N2CCN(c3ccc4nnnn4n3)CC2)C1	85468161	WHAAGUJDAWCWFB-JTQLQIEISA-N	323.382	-1.172	0	40	DAAB	
COc1cc(C=O)ccc1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	1074260	LPRNQMUKVDHCFX-RYMFRWLXSA-N	314.290	-1.314	0	40	DAAB	in-man
CC(=O)N[C@H]1[C@@H](SC[C@H](O)CN)O[C@H](CO)[C@@H](O)[C@@H]1O	4027790	SZAGVDILPFHNPM-VRGHXPGPSA-N	310.372	-3.017	0	40	DAAB	biogenic
C[C@@]1(O)O[C@@H]2[C@H]3[C@H]4[C@H]5[C@@H]6[C@@H](O)[C@H]7O[C@@](C)(O)[C@]([C@H]4[C@H]2O)([C@@H]57)[C@@]631	104290393	FDPKFQDWNVHQFS-CPPWVODASA-N	308.330	-1.339	0	40	DAAB	
CNC(=O)[C@H]1CN(c2ncccn2)CCN(S(C)(=O)=O)C1	257304060	SJXOICKIKJMQEY-JTQLQIEISA-N	313.383	-1.080	0	40	DAAB	
CCOC(=O)CNC(=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O	1725818	AFBMFDUMVALZAP-ZJUUUORDSA-N	319.266	-1.386	0	40	DAAB	
CC(=O)N1CCN(C(=O)C(=O)NCC2(O)CCOCC2)CC1	75158058	YVBZRMGVJSDVAA-UHFFFAOYSA-N	313.354	-1.665	0	40	DAAB	
O=C1N[C@H]2C(=C[C@H](O)[C@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3	40747016	LZAZURSABQIKGB-XAKBEVMPSA-N	307.258	-1.287	0	40	DAAB	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)O)CC1	19737440	BMXZSVPOMAQWKQ-UHFFFAOYSA-N	317.323	-1.143	0	40	DAAB	
CNCC(=O)N1CCOC[C@@]2(Cc3c(N)nc(N)nc3O2)C1	257238315	HKKXIJHEYNYBIX-CYBMUJFWSA-N	308.342	-1.607	0	40	DAAB	
Nc1nc(Cl)c2ncn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c2n1	21984599	TXWHPSZYRUHEGT-GFRUICAKSA-N	301.690	-1.327	0	40	DAAB	in-vitro
Cn1c(=O)ccn(CC(=O)N[C@H]2CCc3nccn3C2)c1=O	97197605	APZHZMAAIVYDAQ-JTQLQIEISA-N	303.322	-1.125	0	40	DAAB	
O=S(=O)(c1cn[nH]c1)N1CC[C@@](O)(CN2CCOCC2)C1	257231904	GIQPBRROJJXTTB-GFCCVEGCSA-N	316.383	-1.133	0	40	DAAB	
CSCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(N)=O	2560960	AZRJQGGZGVIWAX-YUMQZZPRSA-N	304.420	-1.700	0	40	DAAB	
O=C(CN1CCOCC1)NC[C@@]1(O)CCN(c2ncccn2)C1	257294797	QVTYGMBRGYXXTQ-HNNXBMFYSA-N	321.381	-1.134	0	40	DAAB	
Cn1c(=O)c2c(nc(NC(CO)(CO)CO)n2C)n(C)c1=O	1314943	PPNUIRZCEODBMW-UHFFFAOYSA-N	313.314	-2.902	0	40	DAAB	
CC(=O)N1CN(C(C)=O)[C@H]2[C@H]1N([N+](=O)[O-])CCN2[N+](=O)[O-]	13842894	VQJGSYMXKZRWSQ-RKDXNWHRSA-N	302.247	-1.692	0	40	DAAB	
CC(=O)Nc1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc1	19943171	MWORTZMMHPGPGD-XHJNMGKDSA-N	312.322	-1.143	0	40	DAAB	
CC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(N)=O	8656452	ZNQOOFJMXJKVNM-UHFFFAOYSA-N	311.323	-1.410	0	40	DAAB	
C[C@H]1COC[C@H](C)N1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	77370381	BVVJHKWCPKTKIG-IUCAKERBSA-N	310.354	-1.042	0	40	DAAB	
O=S1(=O)C[C@H](O)[C@H](S[C@H]2CS(=O)(=O)C[C@H]2O)C1	5631133	QQZFNMVFPGZPQT-SOSBWXJGSA-N	302.395	-1.965	0	40	DAAB	
C[C@]1(CO)COC(=O)[C@@](C)([C@@]2(C)N[C@](C)(CO)COC2=O)N1	22859759	JYSKYMRUHJCDCE-CRWXNKLISA-N	316.354	-1.701	0	40	DAAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)Cn2cccn2)C1	257273988	NJBKZSYBWNXQCK-LBPRGKRZSA-N	307.354	-1.064	0	40	DAAB	
Cn1nccc1[C@@H](NS(=O)(=O)N1CCOCC1)C(=O)O	402633371	FYIIMJASYMCHBC-SECBINFHSA-N	304.328	-1.288	0	40	DAAB	
Cn1c(=O)c2nc(Br)n(CC(N)=O)c2n(C)c1=O	18998682	KORIRRRROQWTGO-UHFFFAOYSA-N	316.115	-1.319	0	40	DAAB	
CS(=O)(=O)N[C@@H]1CCCN(CC(=O)N2CCOCC2)C1	52669163	IVBXBWPGRVIPLA-LLVKDONJSA-N	305.400	-1.141	0	40	DAAB	
O=C(O)Cc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	514288253	YHJWCNZGHBFVTB-RGCYKPLRSA-N	314.290	-1.508	0	40	DAAB	biogenic,in-vitro
CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](N)C[C@@H](N)[C@@H](O)[C@H]2O)OC[C@]1(C)O	1344282159	ONKJLIUSEXIAKL-IMQDYTKFSA-N	321.374	-3.792	0	40	DAAB	
OC[C@H]1O[C@@H](NC(=S)NC2CCCCC2)[C@H](O)[C@@H](O)[C@@H]1O	1505840729	XVZMGLKPAJSNBP-RMPHRYRLSA-N	320.411	-1.417	0	40	DAAB	
COc1ncnc2c(N[C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)ncnc12	5810267	GJKFEQPZRZBOJH-MSMCNMIDSA-N	309.282	-1.721	0	40	DAAB	
CCC(=O)OC[C@@H](CO)OCn1cnc2c(=O)[nH]c(N)nc21	33981136	WWWAJZGPKYMTAM-SSDOTTSWSA-N	311.298	-1.010	0	40	DAAB	in-vitro
COCCO[C@H]1[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@H]1O	85475075	XTXNROBDOKPICP-WKJUBOCMSA-N	302.283	-2.181	0	40	DAAB	
Cn1c(CN2CCN(S(C)(=O)=O)CC2)cc(=O)n(C)c1=O	40477881	HPDHANCFPDJBMK-UHFFFAOYSA-N	316.383	-1.839	0	40	DAAB	
Nc1nc(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2scnc12	5181534	FACYNNVYIBQHPF-CMFQWLGBSA-N	300.296	-1.953	0	40	DAAB	
CC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)C2	19322419	QHBVWTVNOPLZPK-MUPGCBKYSA-N	316.398	-2.204	0	40	DAAB	
CCN(C[C@@H]1COC[C@@H](O)[C@H]1O)C(=O)CCN1CCOCC1	643586279	SUUKQNGFKZFKLX-NFAWXSAZSA-N	316.398	-1.075	0	40	DAAB	
CO[C@H]([C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2cncnc21	4726403	QXQPCKINPXMXKS-SANCVJEGSA-N	314.298	-2.593	0	40	DAAB	
Nc1cc(=O)[nH]c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1	9477355	UEDHZSSMUUCBTQ-ZCFIWIBFSA-N	318.380	-1.253	0	40	DAAB	
OC[C@@H]1O[C@@H](n2cnc3c(=S)nc(O)[nH]c32)[C@@H](O)[C@@H]1O	17422818	NWYWQXDBECLBTR-FULWYAMNSA-N	300.296	-1.194	0	40	DAAB	
NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](N)C[C@H]2N)[C@H](N)[C@H](O)[C@@H]1O	59846620	SYJXFKPQNSDJLI-QRQJNGMPSA-N	322.362	-5.116	0	40	DAAB	in-vitro
O=C(CN1C(=O)NC2(CCCC2)C1=O)N1CCN(CCO)CC1	78958541	DBEHVHYAJRKZGY-UHFFFAOYSA-N	324.381	-1.013	0	40	DAAB	
CNC(=O)[C@@H]1CN(C(=O)CCOC)CCN(S(C)(=O)=O)C1	257204629	AVPDQOKKZUTWIR-SNVBAGLBSA-N	321.399	-1.511	0	40	DAAB	
O=CNCCNCCNS(=O)(=O)[C@H]1CCS(=O)(=O)C1	217401172	IMGYXHYHJCAIAZ-VIFPVBQESA-N	313.401	-2.572	0	40	DAAB	
COc1cc(O)cc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	253532303	SJBWDSQCMPAGHA-IEECTRCBSA-N	302.279	-1.421	0	40	DAAB	biogenic,in-vitro
Cn1ncc2c(N3CCN(CC(=O)NC(N)=O)CC3)ncnc21	23631015	ZLEVOWFHGBZDPQ-UHFFFAOYSA-N	318.341	-1.320	0	40	DAAB	
NC(=O)C(NC(=O)NCCc1ccc2c(c1)OCCO2)C(N)=O	29727821	BNPKGIHMEPQYFL-UHFFFAOYSA-N	322.321	-1.361	0	40	DAAB	
CC(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1	40477450	LUDMXJLUAKLVRM-UHFFFAOYSA-N	314.367	-1.023	0	40	DAAB	
NC1=N[C@@](O)(Cl)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2N1	214084578	CYDWUXHXQWOUKH-MEHIJONLSA-N	319.705	-2.424	0	40	DAAB	
O=C(OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c1ccccc1O	12861136	DTKRGJZNRMIPRF-RHYQMDGZSA-N	302.279	-2.015	0	40	DAAB	biogenic
CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@H](O)CO)C2=O	19322876	XYMHZKLJMGSBGX-IZRNMBISSA-N	300.355	-2.386	0	40	DAAB	biogenic
O=C(COC(=O)c1ccc[nH]c1=O)N[C@@H]1CCS(=O)(=O)C1	12973860	XLGRQOCDYLGNOQ-MRVPVSSYSA-N	314.319	-1.165	0	40	DAAB	
CCOCC(=O)N1CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C1	257313519	USYDESQYDVVXMP-VIFPVBQESA-N	307.372	-1.772	0	40	DAAB	
CS(=O)(=O)N1CCO[C@H]2CN(C(=O)C3CC(O)C3)C[C@H]21	1565551113	MPNSSFGGSISTJC-LXKPXOPUSA-N	304.368	-1.372	0	40	DAAB	
CC(=O)N1CCN([C@@H]2CN(C(=O)CN3CCCC3)C[C@H]2O)CC1	257334346	YFMUUMSZCSXXMZ-HUUCEWRRSA-N	324.425	-1.182	0	40	DAAB	
Nc1ccccc1C(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	12664270	YPZRJRIKRNDDPO-BJDJZHNGSA-N	301.295	-2.139	0	40	DAAB	biogenic
CCOC(=O)C(=O)NCCN1CCN(S(C)(=O)=O)CC1	38680419	FCSTWPZMPHHUKV-UHFFFAOYSA-N	307.372	-1.757	0	40	DAAB	
CN[C@H]1[C@@H](O)[C@@H](NC)[C@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@@H]3O[C@H]12	40433867	WYDCYRGFCWWEMG-CXOBTJQLSA-N	316.354	-2.246	0	40	DAAB	
Cc1cn([C@@H]2C[C@@H](NS(C)(=O)=O)[C@H](CO)O2)c(=O)[nH]c1=O	1430235	MLDWQMDNVAIVJS-VGMNWLOBSA-N	319.339	-1.957	0	40	DAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@H](CO)O2)cc1Br	1063	WOVKYSAHUYNSMH-VQVTYTSYSA-N	307.100	-1.060	0	40	DAAB	biogenic
Nc1ccccc1S[C@]1(O)O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4762245	HHIJYUOOLPFOBP-VSYPEIIYSA-N	303.336	-1.519	0	40	DAAB	
CC(=O)N1CCN([C@H]2CN(CCS(N)(=O)=O)C[C@H]2C)CC1	78896027	LKZZBECWXRXPFX-YPMHNXCESA-N	318.443	-1.241	0	40	DAAB	
CS(=O)(=O)N1CCN(Cc2cncnc2)C[C@H](C(N)=O)C1	257215046	COKDKCLHPCEEAP-NSHDSACASA-N	313.383	-1.345	0	40	DAAB	
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(N)c(=O)[nH]1	17191007	TZLFZCHHZJNLME-FJFJXFQQSA-N	304.328	-2.075	0	40	DAAB	
NC(=O)C(NC(=O)[C@@H]1CCCN(C(=O)c2ccco2)C1)C(N)=O	32907446	DTLMNJAFIHBDAM-MRVPVSSYSA-N	322.321	-1.413	0	40	DAAB	
CN(Cc1cc(=O)n(C)c(=O)n1C)[C@@H]1CCS(=O)(=O)C1	56635555	OEERUWFTNCXKOE-SECBINFHSA-N	301.368	-1.297	0	40	DAAB	
O=C(OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO)c1ccccc1O	102812762	DTKRGJZNRMIPRF-IRCOFANPSA-N	302.279	-2.015	0	40	DAAB	
CN1C2(CCC2)COC[C@]1(CO)CNS(=O)(=O)C1COC1	528480507	FJSRMJABZAOYGQ-CYBMUJFWSA-N	320.411	-1.080	0	40	DAAB	
Nc1nc(Cl)c2ncn(O[C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2n1	1772490882	SBGOAPGWVMQFTM-BDXYJKHTSA-N	317.689	-2.071	0	40	DAAB	
Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O	13514850	GYOZYWVXFNDGLU-BWZBUEFSSA-N	322.210	-1.397	0	40	DAAB	
C[C@H]1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CCO1	11301632	GJSVWVNQUOUNTG-VIFPVBQESA-N	321.337	-1.319	0	40	DAAB	
OC[C@H](O)[C@H](O)[C@@H](O)[C@@]1(CO)NN=C(c2ccccc2)S1	16102374	ZMFRZOKASUHFPF-KQXIARHKSA-N	314.363	-1.552	0	40	DAAB	
O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(CNCCO)C1	585291618	SNHUSIVSUOQVTG-OLZOCXBDSA-N	316.379	-1.635	0	40	DAAB	
NC(=O)c1n[nH]c([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)n1	8659462	ZJUFTDLZQXIECM-SQOUGZDYSA-N	324.186	-2.825	0	40	DAAB	
CC(=O)N[C@H]1[C@@H]([C@@H](O)[C@@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O	15206143	SQVRNKJHWKZAKO-FALICOJDSA-N	309.271	-3.872	0	40	DAAB	biogenic
NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@H](O)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O	255189913	SYJXFKPQNSDJLI-VUXNLZLLSA-N	322.362	-5.116	0	40	DAAB	
NS(=O)(=O)c1ccc(NC(=O)C[C@H]2NC(=O)NC2=O)cc1	16754247	CFFDOYGXBRMUEJ-MRVPVSSYSA-N	312.307	-1.129	0	40	DAAB	
CS(=O)(=O)N1CCC(C(=O)N[C@@H]2C[C@@H](CO)[C@H](O)C2)CC1	85469213	JLTOFMYRHKJWND-QJPTWQEYSA-N	320.411	-1.094	0	40	DAAB	
CNC(=O)[C@@]1(C)CN(C(=O)Cn2nc(C)ccc2=O)CCO1	257275007	NNPAYUWWZQNTFF-CQSZACIVSA-N	308.338	-1.085	0	40	DAAB	
Cn1c(=O)c2c(nc(N3CCCC3)n2C[C@H](O)CO)n(C)c1=O	67709	YRARZMKWAXFKAG-VIFPVBQESA-N	323.353	-1.613	0	40	DAAB	
Cn1c(=O)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2[nH]c(N)nc(=O)c21	16929011	HPKQEMIXSLRGJU-HFXAWCPLSA-N	313.270	-3.383	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(CN1CCOCC1)n2CC(N)=O	20354963	RUAFAXDTNCMDOI-UHFFFAOYSA-N	322.325	-2.259	0	40	DAAB	
COC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCCN	5208278	FOMYLVABVIBWIK-ZJUUUORDSA-N	316.406	-1.636	0	40	DAAB	
COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCCC1	20465681	ALAPMADOZNTMBW-UVLXDEKHSA-N	302.371	-1.276	0	40	DAAB	biogenic,in-vitro
CC(=O)Nc1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc1	354870	MWORTZMMHPGPGD-ZSLBOAEBSA-N	312.322	-1.143	0	40	DAAB	
CO[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)n1cnc2cncnc21	4726404	QXQPCKINPXMXKS-OMHSBUABSA-N	314.298	-2.593	0	40	DAAB	
COCCNC(=O)C[C@@H]1O[C@H](CNC(=O)C2CC2)[C@@H](O)[C@H]1O	8624582	PQTXIWFSAMFCJD-JULQROHOSA-N	316.354	-1.846	0	40	DAAB	biogenic,in-vitro
CC(=O)[C@H](O)CC(=O)[C@@H](O)CC(=O)[C@H](O)N1C(=O)C=CC1=O	104198625	OBEGYMUIKZXMPN-CERSQZSQSA-N	313.262	-2.541	0	40	DAAB	
CO[C@@H]1[C@@H](O)[C@H](NC(=O)CC(C)(C)O)[C@@H](C)O[C@H]1OCCN	249695601	RGUBEKWKCQRYRN-KABOQKQYSA-N	320.386	-1.272	0	40	DAAB	
CS(=O)(=O)N1CCN(C2CCOCC2)C[C@H](C(N)=O)C1	257273960	NIXOCHWGUAHPAY-JTQLQIEISA-N	305.400	-1.156	0	40	DAAB	
Cc1cn([C@@H]2C[C@H](O)[C@H](COP(N)(N)=O)O2)c(=O)[nH]c1=O	5493427	GGXNNWRBOBCCJD-FXQIFTODSA-N	320.242	-1.464	0	40	DAAB	
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)C[C@H]1[C@H](O)[C@H](O)CO	3850706	MVRBVXKQSYKAGV-CSPOZKQCSA-N	307.299	-3.208	0	40	DAAB	
O=S1(=O)CC[C@@H](N2C(=S)N[C@H]3CS(=O)(=O)C[C@@H]32)C1	4227010	RWIWVPSAAGHZNG-CSMHCCOUSA-N	310.422	-1.471	0	40	DAAB	
Cn1c(=O)[nH]c(=O)c2c1nc(NN)n2CCN1CCOCC1	96306647	WXJNMBRYZOCKFE-UHFFFAOYSA-N	309.330	-1.959	0	40	DAAB	
OC[C@@H](O)[C@@H](O)[C@H](O)[C@]1(CO)NN=C(c2ccccc2)S1	3136105	ZMFRZOKASUHFPF-HNCHTBHHSA-N	314.363	-1.552	0	40	DAAB	
NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	3873908	OBZJZDHRXBKKTJ-FMRNTLLBSA-N	309.282	-2.276	0	40	DAAB	
CC(=O)N[C@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO	43509538	SQVRNKJHWKZAKO-YZVZMWDSSA-N	309.271	-3.872	0	40	DAAB	in-vitro
CNCC(=O)N[C@@H]1C=C(C(=O)NCCC(N)=O)C[C@@H](O)[C@@H]1O	3838841	QCJSWADIIQBATH-KBVBSXBZSA-N	314.342	-3.266	0	40	DAAB	biogenic,in-vitro
N=c1ccn2c(n1)O[C@@H]1[C@@H](OP(=O)(O)O)[C@@H](CO)O[C@@H]12	5084605	MHEIPMMGYDKOAW-APTPUMFKSA-N	305.183	-1.509	0	40	DAAB	in-vitro
Cn1cc(S(=O)(=O)NCC2(C(N)=O)CCOCC2)cn1	55246027	WMSUGCSATHKMBQ-UHFFFAOYSA-N	302.356	-1.020	0	40	DAAB	
CN(C)C(=O)COC[C@]12COC[C@H]1CN(S(C)(=O)=O)C2	96108710	CKHRBFOMKQDYIE-PWSUYJOCSA-N	306.384	-1.001	0	40	DAAB	
NC(=O)c1csc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)n1	5706913	SMZZINFAYZDCIH-LYNCRYNASA-N	305.312	-2.546	0	40	DAAB	
OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1NN=C(c2ccccc2)S1	247725169	CCCOUCVZDANISP-XGZQDADWSA-N	314.363	-1.553	0	40	DAAB	
Nc1ncn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1	5809525	WODABQYEPQRZOS-SLPGGIOYSA-N	324.186	-3.051	0	40	DAAB	
Cn1c(N2CCC[C@@H](C(N)=O)C2)nc2c1c(=O)[nH]c(=O)n2C	53550144	PCFGWVOHUMXWEC-SSDOTTSWSA-N	306.326	-1.338	0	40	DAAB	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@@]4(O)O[C@@H]([C@H](O)[C@@]2(N1)[C@H]4O)[C@]3(O)CO	257394511	CFMYXEVWODSLAX-FAINGEDWSA-N	319.270	-5.310	0	40	DAAB	biogenic,in-vitro
CC1(C)[C@]2(O)[C@H](CO)O[C@H](n3cnc4c(N)ncnc43)[C@]12O	584577912	FRWOPYAMODVVFW-VWSRCUEZSA-N	307.310	-1.200	0	40	DAAB	
O=CN(CCN[C@@H]1CCS(=O)(=O)C1)[C@@H]1CCS(=O)(=O)C1	217392190	BOYLWJGUBQJVOT-GHMZBOCLSA-N	324.424	-1.591	0	40	DAAB	
CNc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	4946445	XKILAGHGKVXARL-PXMDKTAGSA-N	312.286	-2.645	0	40	DAAB	
CCn1cc(C(=O)N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)c(C)n1	257303096	SFTAQSYUQQHHHJ-GHMZBOCLSA-N	316.383	-1.054	0	40	DAAB	
CCNC(=O)CN1CCN(CC(=O)N[C@H](C)COC)CC1	29670539	QRMRYIUNHQBASO-GFCCVEGCSA-N	300.403	-1.109	0	40	DAAB	
CC(=O)N1CCN([C@@H]2CN(S(=O)(=O)N(C)C)C[C@H]2O)CC1	257261700	LILGLNYDPGHKOR-VXGBXAGGSA-N	320.415	-1.998	0	40	DAAB	
CNC(=O)CN1CCC(CN(C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1	585291266	OBXYBNJUPRWEHF-NFAWXSAZSA-N	315.414	-1.503	0	40	DAAB	
O=C1CN([C@@H]2CCC[C@@H](NC(=O)c3cnccn3)[C@H]2O)CCN1	257310832	UGUXSEBCMNYRPX-MPKXVKKWSA-N	319.365	-1.080	0	40	DAAB	
Cn1nnnc1SCCn1cnc2c1c(=O)n(C)c(=O)n2C	9350346	LIMMZCKMQVPMBT-UHFFFAOYSA-N	322.354	-1.251	0	40	DAAB	
O=C(CN1CCCN(C(=O)Cn2cnnn2)CC1)N1CCCC1	73806498	YGNAJRSEEGPJOO-UHFFFAOYSA-N	321.385	-1.170	0	40	DAAB	
O=S1(=O)CC[C@@H](S(=O)(=O)NCCN2CCN[C@@H]2O)C1	217370557	ZLCNYFBGXOOYOK-BDAKNGLRSA-N	313.401	-2.726	0	40	DAAB	
C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	2522612	QIZJOTQTCAGKPU-KWQFWETISA-N	309.322	-1.033	0	40	DAAB	biogenic
Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4536057	BIXYYZIIJIXVFW-FULWYAMNSA-N	301.690	-1.327	0	40	DAAB	
O=P(O)(O)C(CNC(CO)(CO)CO)P(=O)(O)O	20478096	PXSBMTIQWUVIOD-UHFFFAOYSA-N	309.148	-3.027	0	40	DAAB	
CN1CCN(C[C@]2(O)CCN(S(=O)(=O)N(C)C)C2)CC1	257258654	KUYLLNIFFZLAHE-GFCCVEGCSA-N	306.432	-1.523	0	40	DAAB	
COC(=O)[C@@H](N)CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O	13549503	JLVDNUVOLSHUJH-BQBZGAKWSA-N	321.355	-2.118	0	40	DAAB	
CN1CCC(N(C)CC(=O)N(C)[C@@H]2COC[C@@H](O)[C@H]2O)CC1	585285986	GTIMNVVKOJHSRO-NFAWXSAZSA-N	315.414	-1.409	0	40	DAAB	
CC(C)OC[C@@H](O)Cn1c(NN)nc2c1c(=O)[nH]c(=O)n2C	237789	ZPBXBYDVZORCRH-ZETCQYMHSA-N	312.330	-1.505	0	40	DAAB	
Nc1nc(N)c2c(n1)O[C@@]1(CCN(C(=O)COCC(=O)O)C1)C2	257337401	YSQDEVYQMOBUSE-ZDUSSCGKSA-N	323.309	-1.352	0	40	DAAB	
C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](C)N)C(=O)O	2564469	ZHRZLXZJVUFLNY-KVPKETBZSA-N	302.331	-2.068	0	40	DAAB	
O=C(O)[C@@H](O)CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O	5134109	CUZKLRTTYZOCSD-CIUDSAMLSA-N	304.299	-1.586	0	40	DAAB	in-man
CC(=O)N1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1	53548355	LZYXXKWAOJWNCQ-UHFFFAOYSA-N	306.326	-1.371	0	40	DAAB	
Cc1cn([C@H]2C[C@H](NS(C)(=O)=O)[C@H](CO)O2)c(=O)[nH]c1=O	4593505	MLDWQMDNVAIVJS-XHNCKOQMSA-N	319.339	-1.957	0	40	DAAB	
CS(=O)(=O)N1CCN(C(=O)[C@H]2CSCCC(=O)N2)CC1	75171422	LPYIRIZVJTWLOU-SECBINFHSA-N	321.424	-1.288	0	40	DAAB	
CNC(=O)COc1ccc(S(=O)(=O)NCC(N)=O)cc1F	226686709	CXVMAAOLXNYMHY-UHFFFAOYSA-N	319.314	-1.286	0	40	DAAB	
NCCCC(=O)N1C[C@@H](O)[C@H](n2cnc3c(N)ncnc32)C1	257251800	JSHOWRFIJLBJMO-RKDXNWHRSA-N	305.342	-1.108	0	40	DAAB	
O=C(CN1CCN(CC(=O)N2CCOC2=O)CC1)NC1CC1	22787300	LTKRLILCJFMCIA-UHFFFAOYSA-N	310.354	-1.139	0	40	DAAB	
Cn1c(=O)c2[nH]c(CN3CCC(C(N)=O)CC3)nc2n(C)c1=O	4314877	KXCNAFFXMVNBIX-UHFFFAOYSA-N	320.353	-1.342	0	40	DAAB	
C[C@H](O)CN1CCN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC1	71871000	MKIFSKZBVQYOLD-JTQLQIEISA-N	312.370	-1.158	0	40	DAAB	
COC(=O)COC(=O)COCCOCC(=O)OCC(=O)OC	2061000182	YJNOCNJYASPAFP-UHFFFAOYSA-N	322.266	-1.548	0	40	DAAB	
Cn1cnc(CN2C[C@@H](O)[C@](O)(CNS(C)(=O)=O)C2)c1	257257109	KODCBDUULGZCRH-MNOVXSKESA-N	304.372	-2.123	0	40	DAAB	
O=c1ccn([C@H]2C[C@@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1	3869890	JSRLJPSBLDHEIO-GKROBHDKSA-N	308.183	-1.706	0	40	DAAB	
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)C[C@@](O)(C(=O)O)C[C@H]1O	245239869	MVRBVXKQSYKAGV-YNRRCNEVSA-N	307.299	-3.208	0	40	DAAB	
Nc1nc(N)c2c(n1)O[C@@]1(COCCN(C(=O)C3CNC3)C1)C2	257321427	WBQQKZBYDJJEDB-AWEZNQCLSA-N	320.353	-1.607	0	40	DAAB	
O=C(COC(=O)CO)NCCCCCCNC(=O)C(=O)CO	2060999684	GDDYLDQTHKZULP-UHFFFAOYSA-N	318.326	-2.124	0	40	DAAB	
C[C@H](Cc1ccccc1)NC(=O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	1571145	PFXDJBDZVIIINF-FZGMBXNASA-N	313.350	-1.830	0	40	DAAB	
CSc1nc2c(nnn2[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	8652636	DQBQMOTXTAXYOY-ICKFSKTQSA-N	315.311	-2.152	0	40	DAAB	
CC12CN3CC(C)(CN(C1)C3[C@@H](O)[C@H](O)[C@@H](O)CO)C2=O	19312761	XYMHZKLJMGSBGX-HEGTYVLRSA-N	300.355	-2.386	0	40	DAAB	
CNC(=O)c1nnn2c1Sc1c(C(=O)NC)nnn1CC2	36489960	UGRUYQNBHZCJHR-UHFFFAOYSA-N	308.327	-1.246	0	40	DAAB	
CCOC(=O)CNc1nnnn1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5811571	VJYDCIQASGUGEE-HKVUECMASA-N	303.275	-2.740	0	40	DAAB	
CC(C)(O)CN1CCN(C(=O)CCNS(C)(=O)=O)CC1	71881847	YQUJKLBDMUHYCE-UHFFFAOYSA-N	307.416	-1.159	0	40	DAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)O[C@@H]23)c(=O)[nH]1	1529418	HWDMHJDYMFRXOX-IHBLQFBFSA-N	306.167	-1.689	0	40	DAAB	
NS(=O)(=O)c1ccc(NC(=O)CN2C(=O)CNC2=O)cc1	5350920	PUHWVVKTEXEEST-UHFFFAOYSA-N	312.307	-1.176	0	40	DAAB	
C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CC[P@H](=O)CO)C(=O)O	15020035	VGEZOZJJXPKDEJ-FXQIFTODSA-N	323.286	-1.693	0	40	DAAB	in-vitro
CN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	32553838	WFPLLKYFQOVFHI-ZCFIWIBFSA-N	323.352	-2.129	0	40	DAAB	
CNCC(=O)N1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1	257250136	JLDSBGVNFZQEQY-JQWIXIFHSA-N	305.400	-1.407	0	40	DAAB	
CC(=O)N1CN(C(C)=O)[C@H](N(C)[N+](=O)[O-])[C@H]1N(C)[N+](=O)[O-]	9851213	RRTVASLDNBVRCH-IUCAKERBSA-N	304.263	-1.446	0	40	DAAB	
COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCOCC1	20464753	SRDJPVRCAFQOBG-RSLMWUCJSA-N	304.343	-2.430	0	40	DAAB	biogenic,in-vitro
COc1cc(O)cc(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c1	13376214	SJBWDSQCMPAGHA-QWQWKMKNSA-N	302.279	-1.421	0	40	DAAB	biogenic,in-vitro
CCOC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	4776038	IHTXJAFDKUQWOX-CIOUSYIGSA-N	309.282	-1.409	0	40	DAAB	
CCN(C(=O)CCN1CCCC1=O)[C@@H]1COC[C@@H](O)[C@H]1O	585287210	UPDKCZFJQDZMFY-GYSYKLTISA-N	300.355	-1.032	0	40	DAAB	
CCC(=O)N[C@@H]1CO[C@H](Cn2ccc(O)nc2=O)[C@@H](O)[C@H]1O	1615120650	TVDGHYHUUJJIDZ-VZJNWSLWSA-N	313.310	-2.036	0	40	DAAB	
C[C@H]1[C@@H](N2CCOCC2)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@@]21O	19320476	QHHPNWHXZRWHCV-HJIKLVIJSA-N	310.310	-1.299	0	40	DAAB	
O=C1NC[C@@H](C(=O)NC[C@]2(N3CCOCC3)CCSC2)N1	89893895	SGTBGTPFTAGRTL-GXFFZTMASA-N	314.411	-1.008	0	40	DAAB	
Cn1c(=O)cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[nH]c1=O	5504255	LLCNSIWZGIBFKJ-DMGYWXMPSA-N	303.271	-3.715	0	40	DAAB	
NC(=O)C[C@H](N)C(=O)NC[C@@H]1OCC(=O)N[C@@H]1c1ccccc1	585283773	DPJOJDUFULQYSV-COPLHBTASA-N	320.349	-1.438	0	40	DAAB	
Nc1ncnc2c1c1cncnc1n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	5390274	OPFZRLMDWPWDKM-BUGNERGVSA-N	318.293	-1.432	0	40	DAAB	
CCN(C(=O)CNCCNC(C)=O)[C@H]1CCS(=O)(=O)C1	8072710	MUBIFNDSALRYIB-NSHDSACASA-N	305.400	-1.252	0	40	DAAB	
Nc1nc(Cl)c2ncn([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	4293732	TXWHPSZYRUHEGT-FULWYAMNSA-N	301.690	-1.327	0	40	DAAB	
C[C@H]1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)C[C@@H](C)O1	16443934	UVWJJBUUMHWGLZ-DTORHVGOSA-N	310.354	-1.042	0	40	DAAB	
CN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1c[nH]c(=O)[nH]c1=O	32553840	WFPLLKYFQOVFHI-LURJTMIESA-N	323.352	-2.129	0	40	DAAB	
CC(C)N(CC(N)=O)CC(=O)NC[C@@H]1CCS(=O)(=O)C1	48559033	CDHNOGPLMSHTIR-JTQLQIEISA-N	305.400	-1.267	0	40	DAAB	
COC(C)(C)C(=O)N1CCN([C@@H]2COC[C@@H](O)[C@H]2O)CC1	643586163	AQYGRDGWKBGNTL-UTUOFQBUSA-N	302.371	-1.324	0	40	DAAB	
COCCO[C@H]1[C@@H](n2cc(C)c(N)nc2=O)O[C@H](CO)[C@H]1O	230402598	GUEIFVRYWPOXHJ-BFLSOPEQSA-N	315.326	-1.584	0	40	DAAB	
Cn1cccc1C(=O)N1C[C@@H](O)[C@](O)(CNS(C)(=O)=O)C1	257323068	WIPMCVJJSRJAOS-PWSUYJOCSA-N	317.367	-1.878	0	40	DAAB	
CNC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	4824758	CWBWQJFAAJKLPY-VPFIQFBESA-N	323.309	-2.015	0	40	DAAB	
NC(=O)c1ncn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)n1	5372441	SDWIOXKHTFOULX-MZEQXDKDSA-N	324.186	-2.895	0	40	DAAB	in-vitro,metabolite
Cn1ccnc1CNC(=O)C[C@@H]1C[C@H]2O[C@H](CN)[C@@H](O)[C@H]2O1	225519679	RRWMZCIDAQCAMD-FUZZQYOASA-N	310.354	-1.329	0	40	DAAB	biogenic,in-vitro
CCOCC(=O)N1CCN(S(C)(=O)=O)C[C@H](C(N)=O)C1	257313518	USYDESQYDVVXMP-SECBINFHSA-N	307.372	-1.772	0	40	DAAB	
COCCNC(=O)[C@@H]1CCc2c(C(=O)NCCO)ncn2C1	2055771702	ROOVIBVPKPEAKS-SNVBAGLBSA-N	310.354	-1.070	0	40	DAAB	
COCCNC(=O)CNC(=O)C(=O)Nc1c(C)nn(C)c1C	40268681	ZMUSCZSXHLFXLX-UHFFFAOYSA-N	311.342	-1.146	0	40	DAAB	
NC(=O)NCCC(=O)NC[C@@H]([C@@H]1CCOC1)N1CCOCC1	69351808	HPFBTOYTNYJLPV-NEPJUHHUSA-N	314.386	-1.102	0	40	DAAB	
CNC(=O)[C@]1(C)CN(C(=O)Cn2nc(C)ccc2=O)CCO1	257275006	NNPAYUWWZQNTFF-AWEZNQCLSA-N	308.338	-1.085	0	40	DAAB	
Cc1cn([C@@H]2C[C@@H](O)[C@@H](COP(N)(N)=O)O2)c(=O)[nH]c1=O	17107637	GGXNNWRBOBCCJD-PRJMDXOYSA-N	320.242	-1.464	0	40	DAAB	
CCCN(CC(=O)Nc1ccn(C)n1)[C@@H]1COC[C@@H](O)[C@H]1O	585288061	OROSDQZYIUUAOM-GYSYKLTISA-N	312.370	-0.809	0	40	DAAB	
CCS(=O)(=O)N1CCN(C(=O)[C@@H](C)S(C)(=O)=O)CC1	52051109	LXWUKPNSZYYVHM-SECBINFHSA-N	312.413	-1.087	0	40	DAAB	
CC(=O)N[C@H]1[C@@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]1O	3870085	SQVRNKJHWKZAKO-VVSDMCKJSA-N	309.271	-3.872	0	40	DAAB	biogenic,in-vitro
O=c1[nH]c(=O)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1Br	4015711	AGFIRQJZCNVMCW-LENIQADQSA-N	323.099	-2.089	0	40	DAAB	
COc1nc(=O)c(N)c(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[nH]1	8655924	VSJOLCXIFHQZRD-DALOQIEPSA-N	318.286	-3.428	0	40	DAAB	
CS(=O)(=O)NCC(=O)N1CCO[C@@H](c2cnccn2)C1	257270460	MUHWTDJXPBAGSM-SNVBAGLBSA-N	300.340	-1.074	0	40	DAAB	
COc1ccc(CCNC(=O)NC(C(N)=O)C(N)=O)cc1OC	29321290	RJFIEDJTJTUBMU-UHFFFAOYSA-N	324.337	-1.115	0	40	DAAB	
Cc1cc(CN2CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C2)no1	257273540	NHAUDTUPRCAFEH-VXGBXAGGSA-N	319.383	-1.170	0	40	DAAB	
O=C(OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c1ccccc1Cl	12861487	GQGUIKOVSYGALC-YFKTTZPYSA-N	320.725	-1.067	0	40	DAAB	biogenic
CS(=O)(=O)N1CCN(C(=O)[C@H]2CCCN(C(N)=O)C2)CC1	54480544	MREUHIOANPHCLV-JTQLQIEISA-N	318.399	-1.119	0	40	DAAB	
CC(=O)N[C@H]1C[C@H]2CN(C)[C@@H](CNC(=O)C3CC3)C(=O)N2C1	2332242011	MQTAPGCWBDRQAT-AVGNSLFASA-N	308.382	-1.068	0	40	DAAB	
Cn1c(=O)ccn(CC(=O)NCC(=O)Nc2cccnc2)c1=O	84303341	REQPPYDSJDBETQ-UHFFFAOYSA-N	317.305	-1.303	0	40	DAAB	
Cn1nc(N)c2cn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c3ncnc1c23	105259533	HOGVTUZUJGHKPL-OIHOSGODSA-N	320.309	-1.488	0	40	DAAB	
OC[C@@H](O)[C@@H]1OC(c2ccccc2)O[C@@H]([C@H](O)CO)C1O	4403234	DWZYXBVHBFMEFT-QJVWFTQGSA-N	300.307	-1.464	0	40	DAAB	
N=C(N)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	4963010	CQVSGRBPWUXLOH-VBKWPLKRSA-N	309.282	-2.380	0	40	DAAB	
N=C1N[C@H](O)[C@H]2[C@@H]3O[C@]4(O)O[C@H]([C@@H](O)[C@]2(N1)[C@@H]4O)[C@]3(O)CO	100545973	CFMYXEVWODSLAX-PVLZPDSLSA-N	319.270	-5.310	0	40	DAAB	
NC(=O)CN1CCOC[C@@](O)(CNC(=O)c2cscn2)C1	257332030	XVLOVPOJKFSCII-GFCCVEGCSA-N	314.367	-1.579	0	40	DAAB	
CCOCC(=O)N1CC[C@@](O)(CNS(C)(=O)=O)[C@H](O)C1	257331171	XRRUAVBEVJTULL-MWLCHTKSSA-N	310.372	-2.104	0	40	DAAB	
CC(=O)[C@@H](O)CC(=O)[C@@H](O)CC(=O)[C@H](O)N1C(=O)C=CC1=O	5432828	OBEGYMUIKZXMPN-XICLSFFLSA-N	313.262	-2.541	0	40	DAAB	
CC[C@H](O)CN1CCN(C(=O)CCn2cc[nH]c(=O)c2=O)CC1	71882230	SZGTXRPEEMAYJT-LBPRGKRZSA-N	324.381	-1.158	0	40	DAAB	
NC(=O)c1n[nH]c([C@@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)n1	8659461	ZJUFTDLZQXIECM-NEEWWZBLSA-N	324.186	-2.825	0	40	DAAB	
COCC(=O)NC[C@]1(O)CCN(Cc2cn(C)cn2)C[C@H]1O	257262081	LJYWYKRCNOOVQC-TZMCWYRMSA-N	312.370	-1.520	0	40	DAAB	
CSc1nc(N)c2cnn([C@H]3O[C@@H](CO)[C@@H](O)[C@@H]3O)c2n1	5550564	RGMKRUSODLPKLC-XIVUIJJLSA-N	313.339	-1.258	0	40	DAAB	
NC(=O)CNc1cnn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)n1	6041600	ONRDINHQRIKCDK-QIJVNODQSA-N	301.259	-3.853	0	40	DAAB	
C[C@H](Cc1ccccc1)NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	3896917	PFXDJBDZVIIINF-DKTYCGPESA-N	313.350	-1.830	0	40	DAAB	
Nc1ccn([C@H]2C[C@@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1	12503924	NCMVOABPESMRCP-ATRFCDNQSA-N	307.199	-1.417	0	40	DAAB	in-vitro
CNc1nc2c(=O)[nH]c(N)nc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4946447	XKILAGHGKVXARL-HFXAWCPLSA-N	312.286	-2.645	0	40	DAAB	
C[C@@H](NS(=O)(=O)c1ccc(S(N)(=O)=O)cc1)C(N)=O	53698039	ZIJBSOFPNYACBB-ZCFIWIBFSA-N	307.353	-1.514	0	40	DAAB	
COCCNC(=O)N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O	514289324	QDFXEIWXDDSWOW-SDDRHHMPSA-N	303.359	-1.608	0	40	DAAB	biogenic,in-vitro
Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br	13425162	HRDXGYQCVPZEJE-MNCSTQPFSA-N	322.115	-1.801	0	40	DAAB	
C[C@H]1[C@H](N2CCOCC2)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@@]21O	95099943	QHHPNWHXZRWHCV-CKLFPEKLSA-N	310.310	-1.299	0	40	DAAB	
CS(=O)(=O)NCCC(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1	83987520	BQBAPYQVRUDBAU-NEPJUHHUSA-N	319.427	-1.017	0	40	DAAB	
O=C(O)c1ccc(O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1	1570003148	DKNOHNCMCYDVLT-UNLLLRGISA-N	314.246	-1.344	0	40	DAAB	
CN(C)c1nc2c(=O)[nH]cnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	17418528	YNXIJOYYBJOOJH-YRCUVVFSSA-N	311.298	-2.203	0	40	DAAB	
C[C@H](OC(=O)CN1C(=O)NC(C)(C)C1=O)C(=O)NC(N)=O	20895612	ATQVZYJTKAXVOH-YFKPBYRVSA-N	300.271	-1.557	0	40	DAAB	
CC(=O)N[C@@H]([C@@H](O)CC(=O)C(=O)O)[C@H](O)[C@H](O)[C@H](O)CO	4523373	KBGAYAKRZNYFFG-SSEFDENASA-N	309.271	-4.029	0	40	DAAB	
CSc1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	17426197	GJGPCJBVULGMHJ-UHTZMRCNSA-N	314.323	-1.547	0	40	DAAB	biogenic
C[C@H]1CO[C@@H]2[C@@H](O1)N(S(C)(=O)=O)CCN2S(C)(=O)=O	1231733	HTVSDNWXVHSLHV-DJLDLDEBSA-N	314.385	-1.389	0	40	DAAB	
Cc1cn([C@@H]2O[C@@H]([C@H](O)C(N)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	4994357	QFDUKPUJGSMVJN-CMXUBSHPSA-N	301.255	-3.690	0	40	DAAB	
C[C@H](OC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(N)=O	6371091	FYMOMLYIUVSRCS-LURJTMIESA-N	309.282	-2.149	0	40	DAAB	
COCC(=O)NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCC(C)CC1	20465981	JLPGKELVSXNHHN-PAPYEOQZSA-N	316.398	-1.030	0	40	DAAB	biogenic,in-vitro
OC[C@@H](O)[C@@H]1OC(c2ccccc2)O[C@H]([C@H](O)CO)C1O	4403233	DWZYXBVHBFMEFT-FERMHMQYSA-N	300.307	-1.464	0	40	DAAB	
OC[C@@H](O)[C@@H]1O[C@H](n2cnc3c(=S)[nH]cnc32)[C@@H](O)[C@@H]1O	4897570	HRTDDKRBZFMLDT-JKQYFTSZSA-N	314.323	-1.539	0	40	DAAB	
O[C@H]1[C@H](NCc2cncnc2)[C@H]2CO[C@H](O2)[C@@H]1n1cncn1	952844787	ZVTXHAUXGNWQDA-NJMOYASZSA-N	304.310	-1.116	0	40	DAAB	biogenic,in-vitro
CC(C)NC(=O)C[C@@H]1O[C@H](CNS(C)(=O)=O)[C@@H](O)[C@H]1O	12603879	CJKURMYUKCFFCH-GISOBZBCSA-N	310.372	-2.061	0	40	DAAB	biogenic,in-vitro
Cn1cc(S(=O)(=O)NCc2cccnc2)c(=O)n(C)c1=O	4271549	ROAWHWWURGNACK-UHFFFAOYSA-N	310.335	-1.043	0	40	DAAB	
Cc1c(C)n2c3c(=O)n(CC(N)=O)c(=O)n(C)c3nc2n1C	4314495	CUYVMDXKXFUKDM-UHFFFAOYSA-N	304.310	-1.211	0	40	DAAB	
CS(=O)(=O)NC1CCN(C(=O)c2ccc(=O)[nH]n2)CC1	65623250	VFRYUOLIATZUCE-UHFFFAOYSA-N	300.340	-1.076	0	40	DAAB	
COC(=O)[C@H](Cc1ccc(OC(=O)CO)cc1)NC(=O)CO	113548372	NPJRJXHMDYOLRB-NSHDSACASA-N	311.290	-1.223	0	40	DAAB	
O=C(Cn1ccc(=O)[nH]c1=O)N1CCC(N2CCNC2=O)CC1	54318124	QIHRPNGJJHYDHY-UHFFFAOYSA-N	321.337	-1.447	0	40	DAAB	
NS(=O)(=O)c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	6045258	XBNGZUVQEDZWQC-ZDCRXTMVSA-N	304.324	-1.815	0	40	DAAB	
Nc1nc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)ncc1F	38819453	FIJZXXMQOQRFRT-VHBMUUDXSA-N	305.218	-2.531	0	40	DAAB	in-vitro
CCCCNC(=O)NCC(=O)c1c(N)n(C)c(=O)n(C)c1=O	48264635	QCCZICBIKNYUNB-UHFFFAOYSA-N	311.342	-1.052	0	40	DAAB	
N[C@@H](CC[C@H](O)CNC[C@H](O)CC[C@H](N)C(=O)O)C(=O)O	5113885	COYAOJMPFAKKAM-JXUBOQSCSA-N	307.347	-2.318	0	40	DAAB	in-vitro
O=C(c1cn[nH]c1-n1cnnn1)N1CCn2c(CO)nnc2C1	19291860	UGJYXHACDWBJIW-UHFFFAOYSA-N	316.285	-1.875	0	40	DAAB	
NC(=O)C(NC(=O)Cc1cc2ccccc2[nH]c1=O)C(N)=O	47074323	KLJUHTDDCDNJHR-UHFFFAOYSA-N	302.290	-1.474	0	40	DAAB	
CCNC(=O)CN1CCN(CC(=O)N[C@@H](C)COC)CC1	29670535	QRMRYIUNHQBASO-LBPRGKRZSA-N	300.403	-1.109	0	40	DAAB	
CC(=O)c1c(O)cccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	4557397	VXNVOYRAYBBNPE-RBQFQAMWSA-N	314.290	-1.227	0	40	DAAB	
Cn1ncc2c(=O)n(CC(=O)N[C@H]3CCCCNC3=O)cnc21	42480678	QSAFIDOTHXQIJN-JTQLQIEISA-N	318.337	-1.085	0	40	DAAB	
O=C1NC(=O)[C@H](CC(=O)N2CCC3(CC2)NC(=O)NC3=O)N1	71795604	DYQIRMNPUFZKQT-LURJTMIESA-N	309.282	-2.215	0	40	DAAB	
Cn1c(=O)n2n(c1=O)[C@@H]1[C@H]3[C@H]4[C@@H]5[C@H]3[C@]13CS(=O)(=O)C[C@@]53[C@H]42	104284081	FHPIPLVXIYZOPV-PYPNNAPFSA-N	307.331	-1.635	0	40	DAAB	
N=c1ccn2c(n1)O[C@H]1[C@@H](OP(=O)(O)O)[C@@H](CO)O[C@@H]12	5084604	MHEIPMMGYDKOAW-YTQLPXDHSA-N	305.183	-1.509	0	40	DAAB	in-vitro
N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O	96061861	BFSYFTQDGRDJNV-AYHFEMFVSA-N	308.331	-3.198	0	40	DAAB	in-vitro
O=c1cccc2n1C[C@H]1C[C@H]2CN([C@@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)C1	250210826	YZULSPRIHDHBPE-SGHXJRFHSA-N	322.361	-1.294	0	40	DAAB	
CNC(=O)CN1C[C@@H](O)[C@](O)(CNC(=O)c2ccccn2)C1	257272103	NBBRRFKUXNYGKL-RISCZKNCSA-N	308.338	-2.035	0	40	DAAB	
CS(=O)(=O)NCCC(=O)NCC1(C(N)=O)CCOCC1	71821547	DTSNDDWJVORQOU-UHFFFAOYSA-N	307.372	-1.676	0	40	DAAB	
COCCO[C@@H]1[C@H](O)[C@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O	98091902	NEVQCHBUJFYGQO-BTQIBKBOSA-N	316.310	-1.873	0	40	DAAB	
C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)O	5462362	COYHRQWNJDJCNA-JTMCIWCCSA-N	321.330	-3.490	0	40	DAAB	
NC(=O)c1csc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)n1	5706916	SMZZINFAYZDCIH-SDBNBOCMSA-N	305.312	-2.546	0	40	DAAB	
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(C=O)c(=O)[nH]1	17175489	ITVPUYOBKAGVDF-JQCUSGDOSA-N	317.323	-1.845	0	40	DAAB	
CO[C@@H]1COC[C@@H](CNC(=O)CCN2CCOCC2)[C@@H]1O	643585515	QVUQWYHFOIXGGZ-BZPMIXESSA-N	302.371	-1.153	0	40	DAAB	
CC(C)(O)CN1CCN(C(=O)CN2CCCS2(=O)=O)CC1	71881836	DNYHOYMGONRDNF-UHFFFAOYSA-N	319.427	-1.063	0	40	DAAB	
NC(=O)CN1CCOC[C@](O)(CNC(=O)c2cnccn2)C1	257227086	FNOCQYBRVOXKMR-ZDUSSCGKSA-N	309.326	-2.245	0	40	DAAB	
O=C(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccc1O	4064302	DTKRGJZNRMIPRF-DDHJBXDOSA-N	302.279	-2.015	0	40	DAAB	
CNC(=O)[C@H]1C(=O)N(C)C(=N)N1c1nc(OC)nc(N(C)C)n1	20436210	AUNNGXWAELHPDU-LURJTMIESA-N	322.329	-1.726	0	40	DAAB	
NC(=O)C[C@@H](NCc1cnc(N2CCOCC2)nc1)C(=O)O	218763224	ITLCCNCZZMJMET-SNVBAGLBSA-N	309.326	-1.269	0	40	DAAB	
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)c(C=O)c(=O)[nH]1	9703593	ITVPUYOBKAGVDF-QGOVLLJGSA-N	317.323	-1.845	0	40	DAAB	
Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]2O)c(=O)n1	3954230	IERHLVCPSMICTF-JPCMASIJSA-N	323.198	-2.446	0	40	DAAB	
Cn1c(=O)cc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[nH]c1=O	5504254	LLCNSIWZGIBFKJ-MELKFHRFSA-N	303.271	-3.715	0	40	DAAB	
O=[N+]([O-])Nc1n[n+](CCO[N+](=O)[O-])nn1CCO[N+](=O)[O-]	408721602	JTHIKWJMNRSUQJ-UHFFFAOYSA-N	309.175	-2.414	0	40	DAAB	
CNS(=O)(=O)c1ccc(C(=O)N[C@@H](CO)CN(C)C)cn1	568749481	XRCCPAVGIPKSNP-SNVBAGLBSA-N	316.383	-1.358	0	40	DAAB	
COC[C@@H]1CCS(=O)(=O)C12CN(S(=O)(=O)N(C)C)C2	247955700	OEZCLKRMFMLSDY-VIFPVBQESA-N	312.413	-1.072	0	40	DAAB	
NC(=O)[C@@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@H](O)[C@@H]1O	4822827	FEPGTBWMHXJGJG-OBQWHQEDSA-N	310.270	-3.126	0	40	DAAB	
Nc1c(C(=O)CN2CCNC(=O)C2)c(=O)[nH]c(=O)n1C1CC1	40477275	JBWIKMXQAPOWGI-UHFFFAOYSA-N	307.310	-1.932	0	40	DAAB	
CC(=O)N1CCN(c2c(NCCOCCO)c(=O)c2=O)CC1	101710351	ARXOWPFBLMYKND-UHFFFAOYSA-N	311.338	-1.628	0	40	DAAB	
CC(=O)O[C@H](C(=O)N1CCOCC1)[C@@H](OC(C)=O)C(=O)O	2296676	YEAUHQCKPANKDM-VHSXEESVSA-N	303.267	-1.207	0	40	DAAB	
CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1N1C(=O)c2ccccc2C1=O	5496016	DYRBBRIJDAJADF-MVIRXUPPSA-N	323.301	-1.263	0	40	DAAB	
CC12CN3CC(C)(CN(C1)C3[C@H](O)[C@H](O)[C@@H](O)CO)C2=O	19312764	XYMHZKLJMGSBGX-SEDCLINESA-N	300.355	-2.386	0	40	DAAB	biogenic
NC(=O)CN1CCC(NC(=O)N[C@@H]2CCS(=O)(=O)C2)CC1	48234650	XVIGEWOORLAOSP-SNVBAGLBSA-N	318.399	-1.578	0	40	DAAB	
O=C(N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@H]1O)OCc1ccccc1	88465873	FRTOTMQAWIIMKK-FHUSYTEZSA-N	313.306	-1.287	0	40	DAAB	
Cn1ncc2c(O)nc(N3CCN4CCOC[C@]4(CO)C3)nc21	1548442408	YDKQBLOYHCGSNE-CQSZACIVSA-N	320.353	-1.048	0	40	DAAB	
Nc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4536054	BIXYYZIIJIXVFW-HFXAWCPLSA-N	301.690	-1.327	0	40	DAAB	
CN1CCN(C[C@@]2(O)CCN(S(=O)(=O)N(C)C)C2)CC1	257258655	KUYLLNIFFZLAHE-LBPRGKRZSA-N	306.432	-1.523	0	40	DAAB	
O=C(CN1C(=O)CNC1=O)N1CC[C@@](O)(CN2CCCC2)C1	257303358	SGWBPZDKLDESCU-CQSZACIVSA-N	310.354	-1.403	0	40	DAAB	
CC(=O)N1CCC(N2C[C@@H](O)[C@H](NS(C)(=O)=O)C2)CC1	257305156	SORBSWSIPJZTKS-VXGBXAGGSA-N	305.400	-1.408	0	40	DAAB	
N=C(N)NCCC[C@H](NC(=O)[C@H](N)CCCCN)C(N)=O	5208869	DQHBZVBDDZFIKP-BDAKNGLRSA-N	301.395	-2.324	0	40	DAAB	
O=C(N[C@H]1CO[C@@H](CN2CCOCC2)[C@@H]1O)N1CCOCC1	514289340	QPVQQDRZTFDPNB-RWMBFGLXSA-N	315.370	-1.511	0	40	DAAB	biogenic,in-vitro
OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1	31165169	JVOQYXVFJHETKK-RKQHYHRCSA-N	316.306	-1.894	0	40	DAAB	biogenic
O=C(N[C@@H]1CCS(=O)(=O)C1)c1ccc(-n2cncn2)nn1	96097900	QXAKRSHOWJCLNR-MRVPVSSYSA-N	308.323	-1.026	0	40	DAAB	
COCc1cn(C[C@H]2C[C@@H](NS(C)(=O)=O)[C@H](O)[C@@H]2O)nn1	225500186	WPAYHOIPAJDWSU-WKJUBOCMSA-N	320.371	-1.916	0	40	DAAB	biogenic,in-vitro
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CC(N)=O	192114	NQCJBZPUPUKOAV-UHFFFAOYSA-N	306.326	-1.101	0	40	DAAB	
O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@H](CO)O2)cc1N1CCOCC1	1596472	OCCFWZSDRBJAHP-DCAQKATOSA-N	313.310	-1.986	0	40	DAAB	
CC([C@@H](C(=O)O)S(=O)(=O)O)[C@H](C(=O)O)S(=O)(=O)O	1764596	PASYXLKCISNSQW-FFJXCCJNSA-N	306.270	-1.696	0	40	DAAB	
NC(=O)CNc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	11866638	ONRDINHQRIKCDK-LPJZALPJSA-N	301.259	-3.853	0	40	DAAB	biogenic
O=C1CN(C(=O)Cn2nnn(-c3cccs3)c2=O)CCN1	29974932	KRHCTWBRUHASKB-UHFFFAOYSA-N	308.323	-1.551	0	40	DAAB	
O=C1CN(C(=O)CN2CCC[C@H]2CN2CCOCC2)CCN1	75890072	GJPUDDAOPGGUAH-ZDUSSCGKSA-N	310.398	-1.259	0	40	DAAB	
OC[C@@H](O)[C@H]1OC(c2ccccc2)O[C@H]([C@H](O)CO)C1O	4403235	DWZYXBVHBFMEFT-IMOSAPNRSA-N	300.307	-1.464	0	40	DAAB	
C[C@@H]1CN(CC(=O)c2c(N)n(C)c(=O)n(C)c2=O)C[C@@H](C)O1	16443930	UVWJJBUUMHWGLZ-RKDXNWHRSA-N	310.354	-1.042	0	40	DAAB	
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)OC[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	36462411	XSXQXHMPBBNYRD-RTSIFOONSA-N	312.271	-4.758	0	40	DAAB	in-vitro
OC[C@@H]1O[C@@H](n2cnc3nc(S)nc(O)c32)[C@@H](O)[C@@H]1O	17428503	XZRCDMOVOPVOFF-FULWYAMNSA-N	300.296	-1.568	0	40	DAAB	
CC(C)NC(=O)CN(C)Cc1nc2c(=O)n(C)c(=O)n(C)c2[nH]1	89885241	VEZVMTBIDMKOEG-UHFFFAOYSA-N	322.369	-1.083	0	40	DAAB	
COCC(=O)N1CCc2nnc(CNS(C)(=O)=O)n2CC1	96084970	ZTPXQDINMSQNJD-UHFFFAOYSA-N	317.371	-1.642	0	40	DAAB	
CNC(=O)[C@@H]1CN(C)CCN(S(=O)(=O)N2CCOCC2)C1	257240263	HSUBDPAWRXAXIR-LLVKDONJSA-N	320.415	-1.827	0	40	DAAB	
Cn1cc(CN2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)cn1	257277142	NWPODRCROBQLKZ-NSHDSACASA-N	315.399	-1.401	0	40	DAAB	
CS(=O)(=O)NCC(=O)N1CCO[C@H](c2cnccn2)C1	257270459	MUHWTDJXPBAGSM-JTQLQIEISA-N	300.340	-1.074	0	40	DAAB	
Cn1c(=O)c2c(nc(N3CCOCC3)n2CCO)n(C)c1=O	86395	POJHSFXLFHKOIS-UHFFFAOYSA-N	309.326	-1.737	0	40	DAAB	
CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@H](O)[C@H](O)[C@H](O)CO	4523376	KBGAYAKRZNYFFG-HFJFPFSUSA-N	309.271	-4.029	0	40	DAAB	
Nc1ccccc1C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4000004	YPZRJRIKRNDDPO-KXNHARMFSA-N	301.295	-2.139	0	40	DAAB	biogenic
CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1[C@H](O)[C@@H](O)CO	71789682	SQVRNKJHWKZAKO-FGCODEFGSA-N	309.271	-3.872	0	40	DAAB	in-vitro
CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(C3CCOCC3)C2)C1=O	225381381	WEXFPFMIWSMODR-NEPJUHHUSA-N	309.366	-1.346	0	40	DAAB	biogenic,in-vitro
CC(=O)NC1CCN(C[C@@]2(O)CCN(S(C)(=O)=O)C2)CC1	257279402	OGJZKRNFVYOFCE-ZDUSSCGKSA-N	319.427	-1.017	0	40	DAAB	
COC(=O)[C@@]1(O)C[C@H](O)[C@@H](NC(C)=O)[C@@H]([C@H](O)[C@H](O)CO)O1	4533822	BKZQMWNJESHHSA-PJQRGMOKSA-N	323.298	-3.783	0	40	DAAB	
Cn1ncc2c(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)ncnc21	4777697	FAENDINEVKCFCL-SGIHWFKDSA-N	313.314	-2.789	0	40	DAAB	
OC[C@@H]1O[C@@H](Sc2ncnc3[nH]cnc23)[C@H](O)[C@H](O)[C@@H]1O	5613351	NHEYDIBIIVVJLP-DCPHZCSOSA-N	314.323	-1.755	0	40	DAAB	
O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1	13507869	XWTGDGASXRARSP-HMUNZLOLSA-N	300.263	-1.651	0	40	DAAB	biogenic,in-vitro
NC(=O)C(NC(=O)CCNC(=O)Cc1ccccc1)C(N)=O	24928412	OAROEJLODCEUBM-UHFFFAOYSA-N	306.322	-1.809	0	40	DAAB	
COCC(=O)NC[C@@H]1CN(S(C)(=O)=O)Cc2ccnn21	247859750	VVTAPMSNEMSORD-SNVBAGLBSA-N	302.356	-1.038	0	40	DAAB	
COCC(=O)NC[C@H]1CN(S(C)(=O)=O)Cc2cncn21	247862942	WNVDTOHCCNEPHM-JTQLQIEISA-N	302.356	-1.038	0	40	DAAB	
Cn1ccc(CN2CCN(S(C)(=O)=O)C[C@@H](C(N)=O)C2)n1	257343803	ZUMKRTZERMDDSM-JTQLQIEISA-N	315.399	-1.401	0	40	DAAB	
CSc1nc(O)c2nnn([C@@H]3OC[C@@H](O)[C@@H](O)[C@H]3O)c2n1	8652635	DQBQMOTXTAXYOY-UUOKFMHZSA-N	315.311	-1.740	0	40	DAAB	
COCCNC(=O)[C@H]1C[C@@H]2[C@@H](CCN2C(=O)c2ncn(C)n2)O1	1565547152	GEYVYTUWNJAARG-GMTAPVOTSA-N	323.353	-1.050	0	40	DAAB	
CN(Cc1cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]c1=O)N=O	5809441	GABSSSKTSUDZKX-VGMNWLOBSA-N	300.271	-1.710	0	40	DAAB	
Cc1ocnc1C(=O)N1C[C@@H](O)[C@](O)(CNS(C)(=O)=O)C1	257297862	RJCCCRGJHAAUOL-KCJUWKMLSA-N	319.339	-1.920	0	40	DAAB	
O=c1nc(N2CCCCC2)ccn1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	5496467	ZETWZDBQLQYZNC-RYDUCSDGSA-N	311.338	-1.155	0	40	DAAB	
CC(C)[C@@H](C(=O)O)N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	5733090	JHNVKDQXPANPLJ-WNPHYYBUSA-N	308.287	-2.120	0	40	DAAB	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@]2(N1)[C@H]4O)[C@]3(O)CO	2061000569	CFMYXEVWODSLAX-UGNDHBSZSA-N	319.270	-5.310	0	40	DAAB	
NC(=O)C(NC(=O)CCc1nc(-c2ccco2)no1)C(N)=O	29611802	SYXOXVSZZKPNKU-UHFFFAOYSA-N	307.266	-1.282	0	40	DAAB	
COC(=O)CS(=O)(=O)CCS(=O)(=O)CC(=O)OC	1572181	PIMUOPGZUQUDFF-UHFFFAOYSA-N	302.326	-1.838	0	40	DAAB	
CC(=O)Nc1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)cc1	3897452	MWORTZMMHPGPGD-RYMFRWLXSA-N	312.322	-1.143	0	40	DAAB	
N=C1N[C@H](O)[C@@H]2[C@H]3O[C@]4(O)O[C@@H]([C@@H](O)[C@]2(N1)[C@H]4O)[C@@]3(O)CO	2061000568	CFMYXEVWODSLAX-PUHZLNJTSA-N	319.270	-5.310	0	40	DAAB	
O=S(=O)(Cc1ccccc1)N[C@@H]1[C@@H](O)OC[C@@H](O)[C@@H]1O	4897576	UDPVEKRRGBXJQU-RHYQMDGZSA-N	303.336	-1.455	0	40	DAAB	
CN(C)c1nc2c(=O)[nH]cnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	17418524	YNXIJOYYBJOOJH-IZCITBFLSA-N	311.298	-2.203	0	40	DAAB	
C[C@]1(N2C(=S)N[C@@H]3CS(=O)(=O)C[C@@H]32)CCS(=O)(=O)C1	225703948	GHQQNJDMPOEFNX-WEDXCCLWSA-N	324.449	-1.081	0	40	DAAB	
CNC(=O)[C@H]1CN(C(C)=O)CCN(C(=O)c2ccc(=O)[nH]n2)C1	257201486	AHWMFUINIFQJAL-JTQLQIEISA-N	321.337	-1.564	0	40	DAAB	
O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Br	4025773	AGFIRQJZCNVMCW-MNCSTQPFSA-N	323.099	-2.089	0	40	DAAB	biogenic,in-vitro
CC(C)[C@H](C(=O)O)N(C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)N=O	5733386	JHNVKDQXPANPLJ-UEWQFTGXSA-N	308.287	-2.120	0	40	DAAB	
OCCNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4722774	BBOCDRLDMQHWJP-UKHPNBTGSA-N	311.298	-2.158	0	40	DAAB	in-vitro
NC(=O)C(NC(=O)[C@@H]1CCCN(c2ncccn2)C1)C(N)=O	45143105	UKWVHCDRFWRYIN-MRVPVSSYSA-N	306.326	-1.852	0	40	DAAB	
Nc1ccccc1C(=O)OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	4000005	YPZRJRIKRNDDPO-KKOKHZNYSA-N	301.295	-2.139	0	40	DAAB	
CSc1nc(N[C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)cc(=O)n1C	5759792	MDFGTYFTCAMIHJ-UUOKUNOPSA-N	303.340	-1.647	0	40	DAAB	
O=c1cccc2n1C[C@H]1C[C@H]2CN([C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)C1	250210821	YZULSPRIHDHBPE-RINYJQAVSA-N	322.361	-1.294	0	40	DAAB	
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CC(N)=O)CC1	287539	DIMRPDOYQWRVCU-UHFFFAOYSA-N	321.341	-2.340	0	40	DAAB	
COCC(=O)N[C@@H]1CN(Cc2cnc(N(C)C)nc2)C[C@H]1O	257340799	ZHOYJIGLTSHKJB-VXGBXAGGSA-N	309.370	-1.150	0	40	DAAB	
OC[C@@H]1O[C@H](O)[C@@H](NC(=S)Nc2ccccc2)[C@@H](O)[C@@H]1O	4825160	QUWRDADAMWIXMD-HGCLJGPKSA-N	314.363	-1.227	0	40	DAAB	
Cc1nn(C)cc1[C@@H]1[C@@H](C(N)=O)C(=O)C[C@@](C)(O)[C@@H]1C(N)=O	13960858	OCRAYLKMRNXYLM-YAMSLAJTSA-N	308.338	-1.261	0	40	DAAB	
CC(=O)N1C[C@H](NC(=O)CN2CCCCCC2=O)[C@H](C(N)=O)C1	1848355561	ZOSDRKCVILKRSC-NEPJUHHUSA-N	324.381	-1.163	0	40	DAAB	
COC(=O)/C=c1\sc2n(c1=O)CN(C[C@H]1CCCO1)CN=2	19899412	BWWSNSYFWWJPJO-JRZFIGEHSA-N	311.363	-1.108	0	40	DAAB	
CC(=O)NC1CCN(C[C@]2(O)CCN(C(=O)CCN)C2)CC1	257246077	ISJGVRPWHHQTRT-OAHLLOKOSA-N	312.414	-1.101	0	40	DAAB	
CN1C[C@@H](C(=O)N(C)C[C@@H]2C[C@H](F)CN2CC(N)=O)CC1=O	513076893	PITXDFRNCQFCPJ-DCAQKATOSA-N	314.361	-1.179	0	40	DAAB	
COC1(OC)c2no[n+]([O-])c2C(OC)(OC)c2no[n+]([O-])c21	2865127	JWUJNOHQTAYVRI-UHFFFAOYSA-N	316.226	-1.769	0	40	DAAB	
Cn1nc(C(=O)NC2CCN(S(C)(=O)=O)CC2)ccc1=O	44860401	MISNPMNQXIHUNQ-UHFFFAOYSA-N	314.367	-1.066	0	40	DAAB	
COCC(=O)NC[C@]1(O)CN(CC2(O)CCOCC2)C[C@H]1O	257305983	SSIVEIMUGYXETA-RISCZKNCSA-N	318.370	-2.302	0	40	DAAB	
NC(=O)C(C(N)=O)c1cc(N2CCC[C@H](C(=O)O)C2)ncn1	260679551	RNLLLZIWEPKFTO-ZETCQYMHSA-N	307.310	-1.168	0	40	DAAB	
CC(=O)N1C[C@@H]2OCCS(=O)(=O)N(CC(=O)N(C)C)[C@@H]2C1	1534645879	PAQPCZKHGYAMHR-MNOVXSKESA-N	319.383	-1.664	0	40	DAAB	
O=C(Cn1ccc(=O)[nH]c1=O)/N=c1/[nH]nc(-c2ccccn2)[nH]1	58365778	GRCNQTSODNMCTK-UHFFFAOYSA-N	313.277	-1.223	0	40	DAAB	
O=C(CN1C(=O)CNC1=O)N1CCO[C@@H](c2cnccn2)C1	257228970	FWAQITIKQGPAQF-SNVBAGLBSA-N	305.294	-1.072	0	40	DAAB	
NCCN=c1[nH]c(=NCCCCO)[nH]c(=NCCCCO)[nH]1	1942246449	BGIDHSGFEYYFLH-UHFFFAOYSA-N	313.406	-2.123	0	40	DAAB	
C[C@H](O)Cn1c(N2CCOCC2)nc2c1c(=O)n(C)c(=O)n2C	4370863	OLBJLNRLEHQINS-VIFPVBQESA-N	323.353	-1.349	0	40	DAAB	
O=C(O)CCN(CCC(=O)O)CCN(CC(=O)O)CC(=O)O	33806192	RIANVGGBXAITFD-UHFFFAOYSA-N	320.298	-1.291	0	40	DAAB	
Nc1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c(=O)n1	1532524	IERHLVCPSMICTF-PSQAKQOGSA-N	323.198	-2.446	0	40	DAAB	in-vitro
C[C@H](O)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O	5462352	COYHRQWNJDJCNA-PQYJCFRRSA-N	321.330	-3.490	0	40	DAAB	
CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5863040	YZMNBCLMSGJHTI-IOSLPCCCSA-N	311.298	-1.581	0	40	DAAB	in-vitro
CCOC(=O)N1CCN(C(=O)Cn2ccc(=O)[nH]c2=O)CC1	21706844	RPIKQKIEJHKWFV-UHFFFAOYSA-N	310.310	-1.163	0	40	DAAB	
COc1nc(N)c(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(=O)n1C	5846934	PGVODIOYTVZUKM-HCWSKCQFSA-N	302.287	-2.778	0	40	DAAB	
CC(=O)NCCNC(=O)CN1CCc2nn(C)c(=O)cc2C1	78931532	NHPRSPAIVDTMLQ-UHFFFAOYSA-N	307.354	-1.609	0	40	DAAB	
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)n1C	5759793	MDFGTYFTCAMIHJ-QDLMAJBCSA-N	303.340	-1.647	0	40	DAAB	
C[C@H]1CN(S(=O)(=O)NCCNS(C)(=O)=O)C[C@H](C)O1	58081056	GSYNLWNUOKTYLX-IUCAKERBSA-N	315.417	-1.521	0	40	DAAB	
O=C1NC[C@H](C(=O)NC[C@@]2(N3CCOCC3)CCSC2)N1	89893898	SGTBGTPFTAGRTL-MFKMUULPSA-N	314.411	-1.008	0	40	DAAB	
CCCN(CC(=O)N1CCOCC1)C[C@@H]1COC[C@@H](O)[C@H]1O	643585989	LJWHSASVWKBEEM-NFAWXSAZSA-N	316.398	-1.075	0	40	DAAB	
OCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	27414327	BBOCDRLDMQHWJP-NNXMZFEESA-N	311.298	-2.158	0	40	DAAB	
CN(C)S(=O)(=O)N(C)CC(=O)NCCSc1ncn[nH]1	225959991	XDUZKOZXRKYPJQ-UHFFFAOYSA-N	322.416	-1.249	0	40	DAAB	
CN(Cc1cn([C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]c1=O)N=O	5809438	GABSSSKTSUDZKX-CIUDSAMLSA-N	300.271	-1.710	0	40	DAAB	
O=S1(=O)C[C@H]2NC(=S)N(C[C@H]3CCS(=O)(=O)C3)[C@@H]2C1	242701500	WFZJECKGSCRQAZ-IWSPIJDZSA-N	324.449	-1.223	0	40	DAAB	
NC[C@@H]1O[C@H](C(=O)NCCc2ccccn2)[C@H](O)[C@H](O)[C@H]1O	585286711	UIFTYFHQKYMAQQ-YYHQMBLXSA-N	311.338	-2.451	0	40	DAAB	
CNC(=O)C1CCN(C(=O)CN2CCS(=O)(=O)CC2)CC1	65606320	SNKUVHIPSDGQJC-UHFFFAOYSA-N	317.411	-1.299	0	40	DAAB	
Cc1nn(C)cc1[C@H]1[C@H](C(N)=O)C(=O)C[C@@](C)(O)[C@@H]1C(N)=O	2733797	OCRAYLKMRNXYLM-BBGACYKPSA-N	308.338	-1.261	0	40	DAAB	
NS(=O)(=O)N1CN(S(N)(=O)=O)CN(S(N)(=O)=O)C1	5732197	UAPFPZTZINMNKS-UHFFFAOYSA-N	324.366	-4.611	0	40	DAAB	
N=C(S)c1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	6599481	DQUZJPOAKSPPHH-UYMRUIBKSA-N	311.323	-1.307	0	40	DAAB	
CS(=O)(=O)N1CCN(C(=O)[C@@H]2CSCCC(=O)N2)CC1	75171421	LPYIRIZVJTWLOU-VIFPVBQESA-N	321.424	-1.288	0	40	DAAB	
O=C(Cn1cccnc1=O)N1CC[C@@](O)(CN2CCOCC2)C1	257267428	MHGXQULBFCAXQN-OAHLLOKOSA-N	322.365	-1.461	0	40	DAAB	
CC(=O)N[C@H]1[C@@H](O)C[C@](O)(C(=O)O)O[C@@H]1[C@H](O)[C@H](O)CO	2586055	SQVRNKJHWKZAKO-LMZCWSDNSA-N	309.271	-3.872	0	40	DAAB	in-vitro
CCNc1nc2c(N)ncnc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4775793	FHXATHZJDXWJNU-YRCUVVFSSA-N	310.314	-1.548	0	40	DAAB	
C[C@]1(CO)COC(=O)[C@](C)([C@@]2(C)N[C@](C)(CO)COC2=O)N1	104239827	JYSKYMRUHJCDCE-LVEBTZEWSA-N	316.354	-1.701	0	40	DAAB	
CCOC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OCC	1709631	WHWJYXCEFPWNML-YUMQZZPRSA-N	304.299	-1.211	0	40	DAAB	
CNC(=O)[C@@H]1CN(C)CCN(C(=O)Cn2nc(C)ccc2=O)C1	257268018	MJXCMOHWOORLKV-GFCCVEGCSA-N	321.381	-1.312	0	40	DAAB	
COCCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C	2274799	CQWSSPVFNFJAKI-UHFFFAOYSA-N	313.339	-1.353	0	40	DAAB	
Nc1nc(Cl)nc2c1ncn2[C@@H]1OC[C@@H](O)[C@@H](O)[C@H]1O	4976489	DSBXPCZHPGLLES-UUOKFMHZSA-N	301.690	-1.327	0	40	DAAB	
COc1nc(=O)c(N)c(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[nH]1	5545823	VSJOLCXIFHQZRD-NUPWSADLSA-N	318.286	-3.428	0	40	DAAB	
O=C(N[C@@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O)OCc1ccccc1	17156957	FRTOTMQAWIIMKK-MLGHIDQZSA-N	313.306	-1.287	0	40	DAAB	in-vitro
Nc1nc(Cl)nc2c1ncn2[C@]1(O)O[C@H](CO)[C@H](O)[C@H]1F	95836564	INHHKRVRRUIAPA-PLWWYIFASA-N	319.680	-1.245	0	40	DAAB	in-vitro
Cn1c(=O)c2c(ncn2[C@@H]2C[C@@H](O)CNC[C@@]2(C)O)n(C)c1=O	585262457	QYUPGJREHOYWCS-RFXMVYNHSA-N	323.353	-1.920	0	40	DAAB	
O=C1CN(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2)C(=O)CN1	1643054	CEIVBWRYMQRQJR-UWVGGRQHSA-N	308.338	-1.786	0	40	DAAB	
O=S1(=O)C[C@H](O)[C@H](S[C@H]2CS(=O)(=O)C[C@@H]2O)C1	5631122	QQZFNMVFPGZPQT-DKXJUACHSA-N	302.395	-1.965	0	40	DAAB	
CCNC(=O)CNC(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C	12800918	YQWROSDTEUSGJC-UHFFFAOYSA-N	319.321	-1.502	0	40	DAAB	
Cn1cc(S(=O)(=O)N2CCNC(=O)C2)c(=O)n(C)c1=O	14166325	XEKSDJDPZJGXGK-UHFFFAOYSA-N	302.312	-2.796	0	40	DAAB	
C[C@H]1CO[C@H](C)CN1CC(=O)c1c(N)n(C)c(=O)n(C)c1=O	27640716	CMSKDVCSKZGXHF-DTWKUNHWSA-N	310.354	-1.042	0	40	DAAB	
O=C(NCCN1CCN(C(=O)OCCO)CC1)OCCO	31624090	FBKHMGVRMSFMSL-UHFFFAOYSA-N	305.331	-1.549	0	40	DAAB	
N=C(N)NCCC[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)O	2561050	NIKBMHGRNAPJFW-IUCAKERBSA-N	311.346	-1.888	0	40	DAAB	endogenous,in-man
CSc1nc(N[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)c(Cl)c(=O)[nH]1	5544939	JKOGHSYGGIVPJV-BDXYJKHTSA-N	323.758	-1.004	0	40	DAAB	
CN(CC(=O)N[C@@H]1CCCCNC1=O)[C@@H]1CCS(=O)(=O)C1	48302333	KIAMRNWIQZMVHZ-GHMZBOCLSA-N	317.411	-1.110	0	40	DAAB	
C[C@]1(C(=O)N2CCNC(=O)C2)CN(S(C)(=O)=O)CCO1	257303499	SHNAVTDOBKBAIU-LLVKDONJSA-N	305.356	-2.005	0	40	DAAB	
CSc1nc(N)c2cnn([C@@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	1611405	RGMKRUSODLPKLC-MPXCPUAZSA-N	313.339	-1.258	0	40	DAAB	
O=C1C=CC(=O)N1[C@H](CCO)C(CCO)(CCO)C(=O)O	44563741	AMOPUHDFPSFVHL-SECBINFHSA-N	301.295	-1.502	0	40	DAAB	
CN(C)c1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4718464	ASFQZUKBYFITHP-IZCITBFLSA-N	310.314	-1.914	0	40	DAAB	
Cn1c(=O)c2c(ncn2CN2CCN(CCO)CC2)n(C)c1=O	20292007	WNRJIVKMPVWTBN-UHFFFAOYSA-N	322.369	-1.999	0	40	DAAB	
CC[C@H](CO)Nc1nc2c(c(=O)n(C)c(=O)n2C)n1CCO	5502313	GPEWINMGNPPOCM-MRVPVSSYSA-N	311.342	-1.391	0	40	DAAB	
O=C1C[C@H](c2ccc(O)cc2)[C@@]2(O1)C(=O)O[C@@H]([C@H](O)CO)[C@H]2O	4994925	JVCLQSJXGOABTC-VEQZDLLVSA-N	324.285	-1.199	0	40	DAAB	
CNC1=C(SC2=C(NC)C(=O)N(C)C2=O)C(=O)N(C)C1=O	76555281	IXILDTABOPMPFU-UHFFFAOYSA-N	310.335	-1.421	0	40	DAAB	
CN1CCC(N[C@@H]2[C@H]3CO[C@H](O3)[C@H](n3cncn3)[C@H]2O)CC1	952844774	YSLFPKQSVHVMET-XGFWRYKXSA-N	309.370	-1.012	0	40	DAAB	biogenic,in-vitro
OCCc1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1	33830173	QOGCASCQGJEYDO-RKQHYHRCSA-N	316.306	-1.894	0	40	DAAB	biogenic,in-vitro
Cn1ncc2c(=O)n(CC(=O)N[C@@H]3CCCCNC3=O)cnc21	42480676	QSAFIDOTHXQIJN-SNVBAGLBSA-N	318.337	-1.085	0	40	DAAB	
NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12	4879190	LOSRKKCSRWGBII-VBKWPLKRSA-N	310.266	-2.565	0	40	DAAB	
C[C@@H]1[C@H](N2CCOCC2)[N+]([O-])=C2CCc3c(no[n+]3[O-])[C@]21O	19228664	QHHPNWHXZRWHCV-BZHVJNSISA-N	310.310	-1.299	0	40	DAAB	
CC1(C)NC(=O)N(C[C@@H](O)CN2CCN(CCO)CC2)C1=O	71280187	ONPAPFOWSLOKQJ-NSHDSACASA-N	314.386	-1.712	0	40	DAAB	
O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1	3870258	DJJCXFVJDGTHFX-MLQRGLMKSA-N	324.182	-2.735	0	40	DAAB	
Cn1cc(-n2[nH]c(=O)n(-c3ccccc3)c2=O)c(=O)n(C)c1=O	1566700	OEGRKXNGCRBKPF-UHFFFAOYSA-N	315.289	-1.286	0	40	DAAB	
Cc1cn([C@H]2O[C@@H]([C@H](O)C(N)=O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O	4994355	QFDUKPUJGSMVJN-YYTYEAKFSA-N	301.255	-3.690	0	40	DAAB	
NC(=O)C(NC(=O)[C@H]1CCCN(C(=O)c2ccco2)C1)C(N)=O	32907447	DTLMNJAFIHBDAM-QMMMGPOBSA-N	322.321	-1.413	0	40	DAAB	
C[C@]1(C(N)=O)CN(C2CCN(S(C)(=O)=O)CC2)CCO1	257304965	SNXFYVTZYDGPQH-GFCCVEGCSA-N	305.400	-1.013	0	40	DAAB	
COC(=O)c1ccccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	4303672	ONKIQNFPVXNOBV-HXNLIRTISA-N	314.290	-1.348	0	40	DAAB	endogenous,in-man
Cn1c(=O)c2c(ncn2CC(=O)N2CCCC2=O)n(C)c1=O	7064722	JQFVXJQFNJOSQM-UHFFFAOYSA-N	305.294	-1.417	0	40	DAAB	
NS(=O)(=O)c1ccc(S(=O)(=O)N[C@H]2CCOC2=O)cc1	57218724	JORRRCOEYVDOPY-VIFPVBQESA-N	320.348	-1.072	0	40	DAAB	in-vitro
COCC(=O)NC[C@]1(O)CN(Cc2cnc(C)nc2)C[C@H]1O	257211135	BXQHUQVGZWZYSN-OCCSQVGLSA-N	310.354	-1.545	0	40	DAAB	
O=C1N[C@@H]2C(=C[C@@H](O)[C@H](O)[C@@H]2O)c2cc3c(c(O)c21)OCO3	897592	LZAZURSABQIKGB-NUBDZMHLSA-N	307.258	-1.287	0	40	DAAB	biogenic,in-vitro
CCOC(=O)C[C@H](NC(=O)C[C@@H](N)C(=O)O)C(=O)OCC	1709635	IRRORVYDQGKBDU-SFYZADRCSA-N	304.299	-1.211	0	40	DAAB	
C[C@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@@H](C)N1	70076838	NZLCMFBMEFLGTJ-DTORHVGOSA-N	316.383	-1.545	0	40	DAAB	
C[C@@H](O)CN1CCN(C(=O)CN2C(=O)NC(C)(C)C2=O)CC1	71871001	MKIFSKZBVQYOLD-SNVBAGLBSA-N	312.370	-1.158	0	40	DAAB	
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@@H]1O	3995399	JADDQZYHOWSFJD-GLTNYXDESA-N	308.298	-1.836	0	40	DAAB	in-vitro
NC(=O)c1ccc(NS(=O)(=O)c2c[nH]c(=O)[nH]c2=O)cc1	5329162	DELMGLRAJKNHKV-UHFFFAOYSA-N	310.291	-1.037	0	40	DAAB	
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)cc(=O)n1C	5759789	OOZJGLBKRDCXSQ-MCQMQUATSA-N	317.298	-2.999	0	40	DAAB	
O=S1(=O)CC[C@@H](N2CCN(c3ccc4nnnn4n3)CC2)C1	85468160	WHAAGUJDAWCWFB-SNVBAGLBSA-N	323.382	-1.172	0	40	DAAB	
O=C(OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c1ccccc1Cl	4064369	GQGUIKOVSYGALC-KXNHARMFSA-N	320.725	-1.067	0	40	DAAB	biogenic
C[C@H]1CN(S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C[C@H](C)O1	4337516	DSGLJKKPVNWPNL-IUCAKERBSA-N	317.367	-1.118	0	40	DAAB	
O=c1ccn([C@H]2O[C@@H](CO)[C@H]3O[P@](=O)(O)O[C@H]23)c(=O)[nH]1	8382216	HWDMHJDYMFRXOX-UCVXFZOQSA-N	306.167	-1.689	0	40	DAAB	
CC(=O)NC[C@H]1C(=O)N2C[C@@H](NS(C)(=O)=O)C[C@H]2CN1C	2332242257	WJYYGEXXGIQOFO-DCAQKATOSA-N	318.399	-2.045	0	40	DAAB	
COc1cc(C=O)ccc1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	104975	LPRNQMUKVDHCFX-MRTXSQPYSA-N	314.290	-1.314	0	40	DAAB	in-man
O=C(NCCNC(=O)c1ccc(O)nn1)c1ccc(O)nn1	2315605	NJGKWRCPCLVROG-UHFFFAOYSA-N	304.266	-1.162	0	40	DAAB	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)cc1N1CCOCC1	4896469	OCCFWZSDRBJAHP-GARJFASQSA-N	313.310	-1.986	0	40	DAAB	
NC(=O)C1CCN(S(=O)(=O)c2c[nH]c(=O)[nH]c2=O)CC1	5375908	AYWUJYSNXKZALS-UHFFFAOYSA-N	302.312	-2.051	0	40	DAAB	
C[C@@H](C(=O)c1c(N)n(C)c(=O)n(C)c1=O)N1CCNC(=O)C1	16585590	PNJNEPNXHJOJRV-ZETCQYMHSA-N	309.326	-2.331	0	40	DAAB	
Cc1nonc1CN1CCN(C(=O)C[C@@H]2NC(=O)NC2=O)CC1	97990086	XXSOBBMOMFUJSN-VIFPVBQESA-N	322.325	-1.380	0	40	DAAB	
O=C(N[C@H]1CCS(=O)(=O)C1)OCCOCCOCCO	217418667	CKJDXWGKRVAFBI-JTQLQIEISA-N	311.356	-1.075	0	40	DAAB	
COc1cc(O)cc(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	253532304	SJBWDSQCMPAGHA-WJTVCTBASA-N	302.279	-1.421	0	40	DAAB	biogenic,in-vitro
CC(=O)N1CCN(C(=O)c2ccc(=O)n(C)c2)C[C@H](C(N)=O)C1	257334940	YHYHYLFVDPLPRZ-GFCCVEGCSA-N	320.349	-1.209	0	40	DAAB	
C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O	5707436	ZHRZLXZJVUFLNY-YWIQKCBGSA-N	302.331	-2.068	0	40	DAAB	
CCNC(=O)CN1CCN(Cc2cc(=O)n(C)c(=O)n2C)CC1	40497197	DIHPGHNFDMAICX-UHFFFAOYSA-N	323.397	-1.662	0	40	DAAB	
O=C1NC(=O)[C@H](CC(=O)N2CCN(c3ncccn3)CC2)N1	42812497	RMPZQJKYBMEGJY-VIFPVBQESA-N	304.310	-1.277	0	40	DAAB	
O=c1ccn2cnc3c(ncn3[C@H]3O[C@@H](CO)[C@@H](O)[C@H]3O)c2n1	5765616	FABPIPZLUAHCLZ-SVKBUJEASA-N	319.277	-1.949	0	40	DAAB	
CS(=O)(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](C(=O)O)C1	43701074	XWBXXXCPPBASPN-IUCAKERBSA-N	306.340	-1.278	0	40	DAAB	
O=C1CN(C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2)C(=O)CN1	1643055	CEIVBWRYMQRQJR-ZJUUUORDSA-N	308.338	-1.786	0	40	DAAB	
O=c1ccn([C@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(=O)[nH]1	3870259	DJJCXFVJDGTHFX-UCVXFZOQSA-N	324.182	-2.735	0	40	DAAB	
NC(=O)c1ccc(C(=O)OCC(=O)N2CCNC(=O)C2)cc1	11505642	RSAWADDWLOQULD-UHFFFAOYSA-N	305.290	-1.099	0	40	DAAB	
OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)OC[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O	36462410	XSXQXHMPBBNYRD-XXHVFDBPSA-N	312.271	-4.758	0	40	DAAB	in-vitro
CC(=O)N[C@@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1[C@H](O)[C@H](O)CO	245239867	MVRBVXKQSYKAGV-DZXYHILESA-N	307.299	-3.208	0	40	DAAB	
Cn1c2c(c(=O)n(C)c1=O)CN(CCCN1CCOCC1)CN2	4282937	ACPWKJIUUOAQNT-UHFFFAOYSA-N	323.397	-1.009	0	40	DAAB	
CCNc1nc2c(N)ncnc2n1[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	4775794	FHXATHZJDXWJNU-IZCITBFLSA-N	310.314	-1.548	0	40	DAAB