smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CO[C@H]1N([C@H]2C[C@@H](F)[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)Cl	27103375	SHSXDBAUEKBHQZ-FPZFGCLGSA-N	310.709	0.158	0	1	DCAF	
CNS(=O)(=O)c1ccc(Cl)cc1-c1[nH]c(=O)[nH]c1O	169712829	CMUNGESEWVZCTE-UHFFFAOYSA-N	303.727	0.637	0	1	DCAF	
CNC(=O)[C@H]1C[C@H]2CN(C(=O)c3ccco3)C[C@@H]2N1C(C)C	299842920	KFLQCEONIMEIRX-XQQFMLRXSA-N	305.378	0.949	0	1	DCAF	
CCOC(=O)[C@@H](NC(C)=O)c1ccc2c(O)nc(O)nc2n1	587370504	XMXQGHKZUVJQGC-VIFPVBQESA-N	306.278	0.176	0	1	DCAF	
O=C(CCN1C(=O)N[C@@H]2CCCC[C@@H]2C1=O)N1CCOCC1	618011901	PHXNQFLWKVQLRX-NWDGAFQWSA-N	309.366	0.346	0	1	DCAF	
CCC[C@H](O)CC=C[C@H](O)CCCC(=O)OC[C@H](O)CO	2356323655	CUOKNSVYRXIMDF-MELADBBJSA-N	304.383	0.521	0	1	DCAF	
CC[C@H](CO)NS(=O)(=O)c1c(C)nc2sccn2c1=O	6859771	NEGVLQZZBJORAZ-MRVPVSSYSA-N	317.392	0.114	0	1	DCAF	
N[C@H](CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O	50027284	IQMIOSLWXYYPIU-ZYHUDNBSSA-N	319.317	0.082	0	1	DCAF	endogenous,in-vitro
CC(=O)NC[C@@H](C)NC[C@H](O)COC(=O)c1ccccc1F	25969285	RTZXTYDLXKNRLU-PWSUYJOCSA-N	312.341	0.458	0	1	DCAF	
CN(C)CCNC(=O)Cn1ncc2c3ccccc3nc-2c1O	103536128	UOXMDOVLYVXLQO-UHFFFAOYSA-N	313.361	0.920	0	1	DCAF	
CC(C)[C@H](N)C(=O)N[C@@H](C[C@@H]1C=N[C@@H]2C=CC=C[C@@H]12)C(=O)O	26752374	VCOGJFSLUZDROP-BJJPWKGXSA-N	305.378	0.741	0	1	DCAF	
CC(=O)O[C@H]1C[C@@H](CCO)O[C@@]2(C1)C[C@@](C)(O)C[C@@H](CO)O2	26167097	LJPNLWMMYKQGBD-CAEXGNQWSA-N	318.366	0.098	0	1	DCAF	
O=C1CO[C@@H]2CN(C3CCOCC3)C[C@@H]2N1Cc1ccccn1	2356724846	ATZNOAVVBJACSG-JKSUJKDBSA-N	317.389	0.672	0	1	DCAF	
COC(=O)CCCNC(=O)[C@@H](Cc1ccccc1)NC(C)=O	40465210	LPLKBBXCOQWELN-CQSZACIVSA-N	306.362	0.803	0	1	DCAF	
CCCCCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1[C@H](O)CO	299805069	ITSOILKHOFNRKR-NGBXAZJTSA-N	318.366	0.708	0	1	DCAF	
CCn1c(O)c(/C=N/CCN2CCOCC2)c(=O)[nH]c1=S	5884682	OKBUYJFSPXREER-NTEUORMPSA-N	312.395	0.382	0	1	DCAF	
N[C@H](Cc1ccc(O)cn1)C(=O)N[C@@H](C(=O)O)c1ccccc1	12939917	ZOTHKOWIVRGSGV-ZIAGYGMSSA-N	315.329	0.599	0	1	DCAF	
CCN[C@H](CCC[C@H](NCC)P(=O)(O)O)P(=O)(O)O	1620323	FZPZYOMNLOJCHX-DTORHVGOSA-N	318.247	0.383	0	1	DCAF	
Nc1ncnc2c1ncn2[C@@H]1O/C(=C(/F)Cl)[C@@H](O)[C@H]1O	13544025	XGUNXKSUYDVKHT-SFAISEFMSA-N	301.665	0.037	0	1	DCAF	
CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@H]([C@H](C)O)[C@@H]2C1	14766038	PRPNUZWHFGSGRV-FDNUQNFUSA-N	312.347	0.235	0	1	DCAF	in-vitro
CC(C)=CCC/C(C)=C\CO[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15120460	RMMXLHZEVYNSJO-XRIPDKJQSA-N	316.394	0.496	0	1	DCAF	endogenous,in-man
COC(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)C(=O)OC	36179177	MUIARSJDEUKGBV-UHFFFAOYSA-N	317.319	0.406	0	1	DCAF	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NC1CCC1	95908095	JYVFWYLNIXQOMW-BFHYXJOUSA-N	310.394	0.480	0	1	DCAF	
CSc1c(C(=O)O)sc2nc3[nH]c(=O)[nH]c(=O)c3nc12	140127748	RXUMDCKGBHBMTP-UHFFFAOYSA-N	310.316	0.641	0	1	DCAF	
C[C@@]12C[C@H](c3ccccc3O1)[C@@H](C(=O)N1CCOCC1)C(=O)N2	169311016	DZOGEVYEXFQKMC-MRRJBJDNSA-N	316.357	0.874	0	1	DCAF	
COc1cc2c3c(c1)O[C@@](C)(Cn1[nH]nnc1=N)[C@@H](C2)C3=O	587437498	JAPBCSZNJCWXQB-XPTSAGLGSA-N	301.306	0.301	0	1	DCAF	
CCOC(=O)C(=O)[C@@H]1CCCc2cc3c(O)nc(O)nc3nc21	587560172	XHHOBYCUBUZULB-MRVPVSSYSA-N	317.301	0.988	0	1	DCAF	
CC(C)(C)CC(=O)N1CC[C@@H]2CC(=O)N(CC(N)=O)CC[C@@H]2C1	2356385362	YNKBUZYAZGGGSB-CHWSQXEVSA-N	323.437	0.995	0	1	DCAF	
CN1[C@H]2C[C@H](OC(=O)C=Cc3ccccc3)C[C@H]1[C@@H](O)[C@H]2O	2356578847	IZCQGLARMPGXJE-CUINURIISA-N	303.358	0.810	0	1	DCAF	
CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)C[C@@H]1CCCO1	27731094	VBKZBVWMRAOQQP-KOLCDFICSA-N	303.380	0.994	0	1	DCAF	
COC(=O)[C@]1(O)c2c(oc3cccc(O)c3c2=O)CC[C@@H]1OC	2356747349	LKRMQFHRUZXDLB-MEDUHNTESA-N	320.297	0.820	0	1	DCAF	
COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)CO[C@@](C)(O)C3	15219452	OIQRCBINTJVAGZ-OAHLLOKOSA-N	322.269	0.987	0	1	DCAF	biogenic
CC(=O)O[C@H]1[C@@H](C)O[C@@H](Oc2ccc(C=O)cc2)[C@@H](O)[C@H]1O	85875815	YHVJUTOZYWQYSQ-KQKFKXPDSA-N	310.302	0.276	0	1	DCAF	in-man
CN(C)CCNc1n[n+](=O)c2ccc(C(C)(C)C)cc2n1O	377826565	IKBLZUDESYXEKI-UHFFFAOYSA-N	306.390	1.459	0	1	DCAF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2c(O)ncnc2[nH]1	587202052	BDSZTAZFKXSCBM-ZETCQYMHSA-N	306.326	0.137	0	1	DCAF	
COC(=O)C1(c2nc3nc(O)nc(O)c3cc2C)CCOCC1	587563637	UTOUOEVJZGOZGT-UHFFFAOYSA-N	319.317	0.966	0	1	DCAF	
CN1CCc2cnn(C)c2[C@H]1c1cccc(OCC(N)=O)c1	963955247	OLYAIGDBTOEWCH-OAHLLOKOSA-N	300.362	0.862	0	1	DCAF	
CN1CCN(CCC(=O)Nc2cccc3c2CNC3=O)CC1	22932316	JZLGIPNLMDOTKK-UHFFFAOYSA-N	302.378	0.506	0	1	DCAF	
NC(=O)c1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br	35080269	USBWZALTSNTXBS-GMSGAONNSA-N	311.183	0.741	0	1	DCAF	
C[C@H](O)[C@H]1[CH]N2CC[C@@H]3[C@@H]4[CH][CH][CH][CH][C@@H]4N[C@@H]3[C@@H]2[CH][C@@H]1C(=O)O	238752402	HSXGCFQGQDTBIM-UAGJEOMQSA-N	316.401	0.542	0	1	DCAF	
OC[C@H]1C[C@@H](n2cnc3c(NC4CC4)ncnc32)C[C@H]1CO	299807527	NFLGIQTXCOLWOC-PEGIJTEDSA-N	303.366	0.953	0	1	DCAF	
O=C(NCCCc1c(O)nc(O)nc1C(=O)O)c1ccccc1	1772584901	GQNJCPCLUKMCDU-UHFFFAOYSA-N	317.301	0.949	0	1	DCAF	
O=C(S[C@]12CC[C@@H](O)[C@@H]1C(=O)NC2=O)c1ccc(O)cc1	1772579352	NVPUUGMGKVACBE-GPCCPHFNSA-N	307.327	0.432	0	1	DCAF	
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N1CCc2ccccc21	169351288	ZSYFTVYJKNSZGZ-HNNXBMFYSA-N	320.389	0.461	0	1	DCAF	
O=C(Cn1nnc(C(=O)O)c1C(=O)O)Nc1ccc(F)cc1	4969649	HRTQQPCGNYQCMT-UHFFFAOYSA-N	308.225	0.452	0	1	DCAF	
CCOC(=O)c1cnc(CC)nc1NN1C(=O)C=C(C)C1=O	29397226	CSRCUYXATBIFPU-UHFFFAOYSA-N	304.306	0.858	0	1	DCAF	
CO[C@@H]1[C@@H]2OC(C)(C)OC[C@@H]2O[C@@H]2[C@H](OC(C)=O)OCO[C@@H]21	2356762096	YBGPLSDVJXDNLQ-PQWUQFFPSA-N	318.322	0.182	0	1	DCAF	
Cc1ccc(S(=O)(=O)N2CC(=O)N3CCCO[C@H]3C2)cc1	36389442	SCGXFJSISBHDRU-AWEZNQCLSA-N	310.375	0.574	0	3	DCAF	
CCN1C(=N)[C@H]2C(=O)N(CC)C(=S)N3CCN(C1=S)[C@H]23	148418458	PKBSENSBZDZHGI-APPZFPTMSA-N	311.436	0.291	0	1	DCAF	
CN1CCN(C[C@@H](O)Cn2cc(C(=O)O)c3ccccc32)CC1	299859589	FZBGHMKUJJAGBT-CYBMUJFWSA-N	317.389	0.948	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc(Br)cnc2[nH]1	586942614	NXELISKURIIGHD-UHFFFAOYSA-N	320.172	0.274	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3cncc(C)c3[nH]2)CC1	586955892	PBRJZZRSLBBNDY-UHFFFAOYSA-N	309.395	0.910	0	1	DCAF	
O=c1c2cnc(N3CCCC3)[nH]c-2cn1[C@H]1CCS(=O)(=O)C1	1857598912	ISUWYDMYYVFVAU-JTQLQIEISA-N	322.390	0.636	0	1	DCAF	
N[C@H](Cc1cc2nccnc2cc1CP(=O)(O)O)C(=O)O	13861303	KSWCJJOOGSUHKQ-SECBINFHSA-N	311.234	0.262	0	1	DCAF	
O=c1[nH]c(=O)c2c(ncn2Cc2ccc(O)c([N+](=O)[O-])c2)[nH]1	14652649	MLWYTKUGAUIQDZ-UHFFFAOYSA-N	303.234	0.075	0	1	DCAF	biogenic
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)S2)cc1C=C(F)F	27877325	JHANSEIWJFWGNA-BKPPORCPSA-N	306.290	0.131	0	1	DCAF	
CC(C)[C@@H](NC(=O)[C@H](C)NC(=O)Cc1ccccc1)C(=O)O	59139972	GKCPABDZDAOYSZ-SMDDNHRTSA-N	306.362	0.959	0	1	DCAF	
O=C(/C=C/c1ccc(O)cc1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@@H]1O	59775434	GVECSFFLZYNEBO-ADMZAUMBSA-N	320.297	0.454	0	1	DCAF	in-vitro
CC1(C)C[C@@]2(O)C(=O)O[C@H]3O[C@@]45CCC[C@@]46[C@@H](C[C@@H]1[C@]326)OC5=O	103104507	RMDHWCAIYRBVNJ-JJFWFMGOSA-N	320.341	0.901	0	1	DCAF	
O=C1CN2C(=NN1)COc1ccc(N[C@@H]3CCCNCC3)cc12	299837452	OMQCNSKZLNYXPN-LLVKDONJSA-N	315.377	0.883	0	1	DCAF	
O=C1N[C@H](Cn2nc3ccccn3c2=O)N[C@@H]2C[C@@H](F)CC[C@H]12	618013321	QMHMDUNJJFOUTF-NNYUYHANSA-N	319.340	0.048	0	1	DCAF	
Cc1cc(=O)oc2cc(OC[C@@H](O)Cn3nnnc3C)ccc12	1857545200	QPPLWFLLVPCWPD-NSHDSACASA-N	316.317	0.836	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccn2)[C@@H]1O	2356344336	GEBCZMLZWIHHKR-YXMSTPNBSA-N	316.361	0.402	0	1	DCAF	
O=c1[nH][nH]c2nc(CN[C@H]3CN4CCC3CC4)nc3cccc1c32	59275413	FPIUVQITOGZAML-ZDUSSCGKSA-N	324.388	0.983	0	1	DCAF	
CC=C1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=C(O)O[C@H](O[C@@H]12)[C@@H]43	2356622767	MAYQTWHKRDIUQG-ZKSOPEIYSA-N	306.270	0.728	0	1	DCAF	
CC(=O)OCCOCN1C(=O)c2ccccc2NS1(=O)=O	32067144	BJWSEASFGRQKNH-UHFFFAOYSA-N	314.319	0.336	0	1	DCAF	
C[C@@H](C(=O)NCCCN)N(Cc1ccccc1)S(C)(=O)=O	45322726	ULSVTTKERDNGKZ-LBPRGKRZSA-N	313.423	0.302	0	1	DCAF	
CNC[C@@H]1Oc2ccc(N)cc2C(=O)N([C@H](C)CO)C[C@H]1C	95856924	WSNJSIDVSXIFLT-HFAKWTLXSA-N	307.394	0.708	0	1	DCAF	
Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(F)Cl	1772627485	SEGDRPNNVFYNEC-JJHYMCDRSA-N	302.693	0.169	0	1	DCAF	
COC(=O)[C@]12Oc3cccc(O)c3C(=O)[C@@H]1[C@H](O)C[C@@H](C)[C@@H]2O	1772592685	OFCZYAPTCLNKHM-IXYMDDJUSA-N	322.313	0.257	0	1	DCAF	
CCOC(=O)[C@]1(C)N[C@@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	169299878	ULEMRGJHRPAYEQ-YYHMBLRTSA-N	306.318	0.477	0	1	DCAF	
CC(C)CCNC(=O)Cn1ccc(N2CCOCC2)cc1=O	169309833	AVGAFYLVZSCIEW-UHFFFAOYSA-N	307.394	0.847	0	1	DCAF	
NS(=O)(=O)c1ccc(C2=NCCN2c2cccnc2)cc1	1857629003	IGORBCIWJVETIT-UHFFFAOYSA-N	302.359	0.996	0	1	DCAF	
O[C@@H]1[C@H](NCc2cccnc2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356296967	PBOPPXGSYVHALB-RYPNDVFKSA-N	302.334	0.094	0	1	DCAF	
CC[C@@H](CC(=O)OC1CCCCC1)NC(=O)[C@H](N)CC(=O)O	27651732	JNPRQZPDCKVTGA-CMPLNLGQSA-N	314.382	0.949	0	1	DCAF	
CC(=O)OCC(COC(C)=O)OCn1ccc(=S)nc1O	27110063	MXDHTKGUEGEUIB-UHFFFAOYSA-N	316.335	0.787	0	1	DCAF	
CO[C@@H]1[C@@H](O)[C@H]2c3cc4c(cc3CN3CC=C([C@H]23)[C@H]1O)OCO4	38820215	ZQLQBAUVRGDBJL-BIVLZKPYSA-N	317.341	0.374	0	1	DCAF	
Cn1cc(O)c(-c2c3c(=O)cc[nH]c3n3c(N)nccc23)nc1=N	136687809	BBEBAMDMYAUOLG-UHFFFAOYSA-N	323.316	0.344	0	1	DCAF	
CCN1N[C@H](C)[C@H]2NC(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	618011915	BLOYOPSDWPDBAG-WQAKAFBOSA-N	306.341	0.843	0	1	DCAF	
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCC1CCCCC1	136766245	LDQVGLDWEACVHM-QKPAOTATSA-N	301.427	0.496	0	1	DCAF	
O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCC3)[C@H](O)[C@@H]2O1)NC1CC1	2356288371	BYXQRNMCPKDNFU-PLPKTUSISA-N	310.394	0.083	0	1	DCAF	
Nc1nc(Cl)c2ncn([C@@H]3C[C@@H](O)[C@@H](CO)S3)c2n1	27628934	BHLMBNOPANEAOK-PBXRRBTRSA-N	301.759	0.419	0	1	DCAF	
COC[C@@H]1C[C@H](NC(=O)c2nc3ccccc3s2)[C@H](O)[C@H]1O	2356294774	RIGMIDRYRYIWEY-JBSCMGISSA-N	322.386	0.783	0	1	DCAF	
COc1ccc(C=CC(=O)O[C@@H]2[C@H](C)O[C@H](O)[C@H](O)[C@H]2O)cc1	2356518379	OIVQXJWRPCWLAI-ZRHYHYNXSA-N	324.329	0.079	0	1	DCAF	
COc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)CN)C2(C)C)cc1	2356832808	IDNGOFSNSOWDRS-GXTWGEPZSA-N	305.378	0.206	0	1	DCAF	
Cc1cc([C@H]2CCCN(C(=O)CN3CCN(C)CC3)C2)n[nH]1	78902311	IPLYXCLJOADWLC-AWEZNQCLSA-N	305.426	0.672	0	1	DCAF	
CCOC(=O)/C=C/CN[C@@H](CCC(N)=O)C(=O)OC(C)(C)C	49069732	AZWMGSJTCMEFHF-MLRMMBSGSA-N	314.382	0.671	0	1	DCAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cnccc2[nH]1	586940223	XNXDYWDOVOCAQK-MRVPVSSYSA-N	306.351	0.731	0	1	DCAF	
COc1cc(OC)c2[nH]c(CNCCNCC(=O)O)nc2c1	587229506	YFCWVTBYYOREBQ-UHFFFAOYSA-N	308.338	0.344	0	1	DCAF	
N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	50027772	OHUXOEXBXPZKPT-OLZOCXBDSA-N	302.334	0.092	0	1	DCAF	endogenous,in-man
CCCCN1CC([N+](=O)[O-])=C2N(C[C@@H]3COCO3)CCN2C1	103207109	DZHVCOJHPYMZBF-GFCCVEGCSA-N	312.370	0.496	0	1	DCAF	
O=C1C=C2C=C[C@H](O)C[C@]2([C@]23C=C[C@H](O)C[C@@H]2CC(=O)O3)O1	2356467355	NOOSYYOKYXJNMX-BFPXCNAZSA-N	304.298	0.152	0	1	DCAF	
NCCC(=O)NCCC(=O)NCCc1c[nH]c2ccccc12	238777266	DYQNYIHFQZDARC-UHFFFAOYSA-N	302.378	0.682	0	1	DCAF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(C=CO[C@@H](CO)C2=O)N1	962925639	WQVWPIZUWAIUGZ-HUBLWGQQSA-N	307.277	0.094	0	1	DCAF	
O=C1C[C@@]2(C(=O)N1)C(=O)N(c1ccccc1)C(=O)c1cccn12	13781435	BQDCKEZUTCRBKO-MRXNPFEDSA-N	309.281	0.417	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccc(F)cc1	169353657	GODBNPVWGCZFKX-NWDGAFQWSA-N	321.308	0.668	0	1	DCAF	
C[C@@H]1O[C@]2(O)[C@@H]3CCCN3C(=O)N(Cc3ccccc3)N2C1=O	5956068	RMNLLIJYSYVSMQ-DETPVDSQSA-N	317.345	0.895	0	1	DCAF	
COc1ccc(CN2C(=O)CNC(=O)[C@@H]2Cc2c[nH]cn2)cc1	71295749	YVXRMUAIANZBCJ-AWEZNQCLSA-N	314.345	0.488	0	1	DCAF	
CCCNc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO	84668937	CMDWXCLIEBGBOB-UITAMQMPSA-N	304.354	0.446	0	1	DCAF	
N[C@@H](CC[P@@](=O)(O)[C@H](O)c1cccc([N+](=O)[O-])c1)C(=O)O	139075933	CAYKXAFYYYAPJS-ONGXEEELSA-N	318.222	0.658	0	1	DCAF	
CC(C)[C@H]1C(=O)O[C@H]2[C@@H](C)CN[C@@H]2C(=O)NCCCCN1C	169324135	WAPNTUKKBCHLJJ-XUXIUFHCSA-N	311.426	0.373	0	1	DCAF	
CS(=O)(=O)Nc1ccc(-c2nc3nc(N)ncc3[nH]2)cc1	586951281	VWOBZNVUVCTZOQ-UHFFFAOYSA-N	304.335	0.974	0	1	DCAF	
COc1cc2c3c(c1)O[C@](C)(Cn1[nH]nnc1=N)[C@@H](C2)C3=O	587437495	JAPBCSZNJCWXQB-LKFCYVNXSA-N	301.306	0.301	0	1	DCAF	
CC(=O)Nc1ccc2c(c1)[C@](CC(=O)O)(OC(C)=O)C(=O)N2	1857595835	BYDACMJBQUJAKX-AWEZNQCLSA-N	306.274	0.830	0	1	DCAF	
O=C(NCCO)[C@]1(C(=O)C2CC2)CC(c2ccccn2)=NO1	203474147	GZAQNBYSCKHSGH-OAHLLOKOSA-N	303.318	0.032	0	3	DCAF	
COc1c(O)c(C(=O)O)c(C(=O)O)c2c(OC)cc(=O)oc12	14816121	HXFCTKKFLJMYHC-UHFFFAOYSA-N	310.214	0.912	0	1	DCAF	biogenic,in-vitro
CCC(=O)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO	95907705	PUIRSJFEAIJHIY-VNHYZAJKSA-N	322.409	0.980	0	1	DCAF	
NC(=O)c1c(F)ccc(OCCCCOC[C@H](O)CO)c1F	299830166	WYFRYZDVXKZFKY-SECBINFHSA-N	319.304	0.593	0	1	DCAF	
NS(=O)(=O)c1ccc2nc([C@@H](O)C3CCOCC3)[nH]c2c1	586916401	LXNGVXCVLBAWFJ-LBPRGKRZSA-N	311.363	0.670	0	1	DCAF	
C/C=C/CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@H]1n1nc(C)cc1C	618013229	NMFPUVWGPLKDQY-IQCQVWJHSA-N	318.381	0.314	0	1	DCAF	
Cn1c(O)nc2ccc(S(=O)(=O)NC3(C)CC3)cc2c1=O	1857770593	YASXIBKHWUEKGC-UHFFFAOYSA-N	309.347	0.470	0	1	DCAF	
Cc1ccc(CN2C[C@@H](N3CCN(C)CC3)CS2(=O)=O)cc1	95600419	QQRKNXJCIXQNNI-MRXNPFEDSA-N	323.462	0.756	0	3	DCAF	
O=S(=O)(Cc1ccccc1)NC[C@@H]1Cn2ccnc2CO1	2356424975	BEIWXVRSCQRVBA-CYBMUJFWSA-N	307.375	0.902	0	1	DCAF	
CC(C)=C[C@@H]1C[C@H](C(=O)O)[C@H]2CN(C[C@@H](O)CCO)C(=N)N12	2356409890	VXIDNRDRDTVAPE-MROQNXINSA-N	311.382	0.090	0	1	DCAF	
COc1cc2oc(=O)ccc2cc1[C@@H](O)[C@H](O)C(=O)C(C)(C)O	2356340725	WHMUEJXPAUEKOX-KGLIPLIRSA-N	322.313	0.536	0	1	DCAF	
CC(=O)N(C)[C@H](CCC/N=C(O)/C=C(\C)CCO)C(=O)O	49601768	WOVFQJOYRIGNAR-BZYZDCJZSA-N	300.355	0.983	0	1	DCAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NC1CCC1	95677455	RGLUKSSVDYQFDC-MJBXVCDLSA-N	308.378	0.256	0	1	DCAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccnc(O)c2[nH]1	587203922	NNZDWWZPYJTGHQ-SECBINFHSA-N	305.338	0.742	0	1	DCAF	
COC(=O)[C@H]1C(=O)O[C@@H](c2ccc3c(c2)OCO3)[C@@H]1C(=O)OC	5811042	RDOWPZVKHBGDJT-WOPDTQHZSA-N	322.269	0.592	0	1	DCAF	
NC(=O)CC[C@H](NC(=O)/C=C/C=C/c1ccc(N)cc1)C(=O)O	13356592	HWKHSHSDOKWYMG-ZRAQBVSVSA-N	317.345	0.673	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2cnc[nH]2)[C@@H]1O)c1cccs1	2356288183	XUARAPKKDGGNDT-GVXVVHGQSA-N	322.390	0.119	0	1	DCAF	
O=C([C@@H]1O[C@H](CCN2CCOCC2)CC[C@H]1O)N1CCCC1	2356317704	MBXIMJVRCPBNJI-RRFJBIMHSA-N	312.410	0.240	0	1	DCAF	
COc1ccc2c(c1)CCCO[C@]21O[C@H](CCO)C[C@H](O)[C@H]1O	61922338	TUBRBLUMRMBKCX-XBVQOTNRSA-N	324.373	0.704	0	3	DCAF	
OC[C@H]1O[C@@H](n2cnc3c(-c4ccco4)ncnc32)C[C@@H]1O	28823944	JDTZFMGICBFVSZ-JMJZKYOTSA-N	302.290	0.727	0	1	DCAF	
CC(C)[C@](O)(CC(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@H](C)O	2356485454	HSLNGMXZIPFAKH-DDUYRFODSA-N	313.394	0.063	0	1	DCAF	
CC(C)C[C@H](NC(=O)CCC(=O)O)C(=O)NCCCCN	2356784754	PYOHXSMHFJQYIR-NSHDSACASA-N	301.387	0.237	0	1	DCAF	
O=S1(=O)c2ccc(N3CC[C@@H](O)C3)cc2O[C@@H]2CCN1C2	96019210	JCGFYEKBRQPQII-VXGBXAGGSA-N	310.375	0.413	0	3	DCAF	
COc1ccc(-c2nnn(CCc3nn[nH]n3)n2)cc1OC	13116407	MSVVJBLSJAKQLV-UHFFFAOYSA-N	302.298	0.113	0	3	DCAF	
CN(C)CCNc1n[n+]([O-])c2ccc(C(C)(C)C)cc2[n+]1[O-]	102261769	IQWLPHLLHDDLNZ-UHFFFAOYSA-N	305.382	0.773	0	1	DCAF	
COc1cccc(C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)c1	36123555	IGKRMRJBZRFISX-FNFFVJSTSA-N	314.297	0.278	0	1	DCAF	
CCOC(=O)Cc1nc(N)n(C(=O)c2ccc(OC)cc2)n1	40393557	CPGRAEKLMGRVCB-UHFFFAOYSA-N	304.306	0.663	0	1	DCAF	
Cn1ccnc1CN1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1	96090755	KSOOZJCWSDKIKD-OLZOCXBDSA-N	300.366	0.300	0	1	DCAF	
CCCNC(=O)N[C@@H]1C[C@H](COc2cccc(C)n2)[C@H](O)[C@@H]1O	2356289995	FWBWXGJCRXKVOQ-RJZRQDKASA-N	323.393	0.588	0	1	DCAF	
COc1ccc(C(=O)N2CC(=O)N(CC3CC3)C[C@H](O)C2)cc1	105850387	AZGOFVUGFCAIRY-AWEZNQCLSA-N	318.373	0.751	0	1	DCAF	
O=C(Cc1ccccc1)N[C@H](Cn1cncn1)CP(=O)(O)O	26178991	ZDNLCKYPEGEXDR-GFCCVEGCSA-N	324.277	0.183	0	1	DCAF	
O=C1c2c(cc3c(c2O)OCO3)[C@@H]2[C@H](O)[C@H](O)C=C3CCN1[C@@H]32	2356642272	BBPYFOPGWQNXID-RFUOJGKKSA-N	317.297	0.094	0	1	DCAF	
O=C(O)C[C@]12OC(=O)C[C@H]1O[C@@H]1Cc3c(O)cc(O)cc3O[C@@H]12	49031239	XYTOQCRKUMAHBC-FIXIBIHLSA-N	322.269	0.329	0	1	DCAF	
C[C@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(N)=O	82083237	XOZDUXMDROHGHK-ZETCQYMHSA-N	303.274	0.674	0	1	DCAF	
Cc1cc(C)n([C@@H]2N[C@H]3[C@H](C(=O)NC(=O)N3C)N2CC(C)C)n1	618014077	CSJIALAYFSZVIR-YRGRVCCFSA-N	320.397	0.394	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(Br)c(F)c2[nH]1	586893673	WIOJCHKKCIEYKM-YUMQZZPRSA-N	319.086	0.943	0	1	DCAF	
O=C(O)c1nonc1NCn1nnnc1-c1cccc(F)c1	1857559103	KRJVLEICTCBEHK-UHFFFAOYSA-N	305.229	0.630	0	1	DCAF	
CC[C@@]1(C)NN=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2N1	5812385	HDTHTJIUIXVILS-RZXPCSSPSA-N	318.402	0.555	0	1	DCAF	
O=C(O)c1nc(NS(=O)(=O)c2ccc(Cl)cc2)n[nH]1	6727618	QSHIIXDXTZNESA-UHFFFAOYSA-N	302.699	0.957	0	1	DCAF	
Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1CCNC(=O)[C@@H]1[C@@H](O)O3	14692639	FMSDYYNCMGQCLN-PEAZYFJGSA-N	317.297	0.738	0	1	DCAF	biogenic
O=[P@]1(O)OC[C@H]2O[C@@H](n3nnc4ccccc43)[C@@H](O)[C@@H]2O1	27519794	HCHQPDVYSBFMNE-LMLFDSFASA-N	313.206	0.205	0	1	DCAF	
COC(=O)/C(C)=C1\C(=O)O[C@@]2(C)[C@H]3C[C@H]3[C@](C)(CO)[C@H]2[C@H]1O	33493258	XZJWQSHQHLHWSV-KDAXADQDSA-N	310.346	0.417	0	1	DCAF	
O=C(O)C[C@H]1C=C[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1	95675908	IZNXMLLZVKASMZ-UPJWGTAASA-N	306.318	0.967	0	1	DCAF	
C[C@H](O[C@H]1O[C@H](C)[C@@H](O)C[C@@H]1O)[C@@H]1O[C@@]2(C)CCC[C@@H]1O2	169293689	CRDTYOQQNXWUKU-XIBMPCDYSA-N	302.367	0.932	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc3c(cc2[nH]1)OCCCO3	586942964	SJFBDZXSTRZKGJ-UHFFFAOYSA-N	312.351	0.278	0	1	DCAF	
NS(=O)(=O)c1cccc2nc(C[S@@](=O)CC3CC3)[nH]c12	586960612	WWCANZCLUXJUQO-IBGZPJMESA-N	313.404	0.869	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@@H](C[C@@H](O)[C@@H](O)CO)CC2=O	587486505	XWLDWCWNSQTCHF-ZWZTZDBGSA-N	310.346	0.783	0	1	DCAF	
CC(C)(C)CN[C@@H]1CO[C@@H](CNC(=O)c2ccncc2)[C@@H]1O	2356320739	HMRRVJOEUHHCAB-HZSPNIEDSA-N	307.394	0.575	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccn2)[C@H]1O	2356344334	GEBCZMLZWIHHKR-LJIZCISZSA-N	316.361	0.402	0	1	DCAF	
CC(C)N[C@@H]1CO[C@@H](CNS(=O)(=O)c2ccccc2)[C@H]1O	2356312375	UXZWYVCWLDHLDX-RDBSUJKOSA-N	314.407	0.091	0	1	DCAF	
O=C1N[C@@H](C(=O)NCCO[N+](=O)[O-])[C@@H](c2cccnc2)S1	29333757	QADHLWAQVDWCGD-RKDXNWHRSA-N	312.307	0.272	0	1	DCAF	
CC(C)N(CCCC(=O)O)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1	28223792	JUAYSCHGXJCZSP-ZJUUUORDSA-N	301.343	0.025	0	1	DCAF	
COC1=C2[C@H](N)Cc3cc(OC)c(O)cc3[C@H]2C[C@H](O)[C@@H]1O	27884417	XJUWDFSJZNHMBW-FCIGDQIPSA-N	307.346	0.394	0	1	DCAF	
COc1cccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@H](N)CO[C@@H]32)c1	2356832600	ICDVYWFSZIRFRZ-FDYHWXHSSA-N	303.322	0.015	0	1	DCAF	
CCc1nc(C(=O)N[C@H](C(=O)N2CCNCC2)C(C)C)cs1	82070184	UXRMUIHFYGLMGY-ZDUSSCGKSA-N	324.450	0.892	0	1	DCAF	
O=C(CCc1ccccc1)NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O	18269665	ZMAIAPDASAPKTK-NEBZKDRISA-N	312.325	0.589	0	1	DCAF	
O=C1CCCC(=O)N1n1c(Cc2ccc(Cl)cc2)n[nH]c1=O	1649375	MKNUBRSVTXCGKP-UHFFFAOYSA-N	320.736	0.991	0	1	DCAF	
CC(C)C[C@H](NC(=O)CO)[C@@H]1Cc2cccc(O)c2C(=O)O1	2356716412	LXFNXENYQUUHMT-AAEUAGOBSA-N	307.346	0.997	0	1	DCAF	
OC[C@H]1O[C@@H](n2c(Cl)nc(Cl)c2Cl)[C@H](O)[C@H]1O	33505279	MQAVFPKBUATAJX-PAMHENJLSA-N	303.529	0.455	0	1	DCAF	
COc1cc(C(=O)N[C@H](CC(=O)O)C(=O)O)cc(OC)c1O	13373485	DNANDISVMCIALN-SSDOTTSWSA-N	313.262	0.067	0	1	DCAF	biogenic
C[C@](O)(CO)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1	13360003	LQPXBFCRRISWAQ-WFASDCNBSA-N	308.286	0.038	0	1	DCAF	biogenic
O=C(O)c1cccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1	98209566	NEPNOJKMVGCINS-UHFFFAOYSA-N	304.258	0.245	0	1	DCAF	in-vitro
COC[C@H]1N(S(=O)(=O)c2cn(C)cn2)C2CCC1(O)CC2	299852460	SJDLCZMGRCZTLA-QWKFWESOSA-N	315.395	0.113	0	1	DCAF	
O=C(O)CCC[C@]1(O)O[C@@]2(CCCC2=O)[C@]2(O)CCC[C@]12O	5839671	JDWHEOLBWSWHFS-TUVASFSCSA-N	314.334	0.098	0	1	DCAF	
CC1=CC(=O)N(Nc2ncc(C(N)=O)c(C(F)(F)F)n2)C1=O	13818178	FPRQMNKFWWHTQN-UHFFFAOYSA-N	315.211	0.236	0	1	DCAF	
C[C@H](NC(=O)[C@H](N)CC(=O)OCc1ccc(F)cc1)C(=O)O	38690887	ANPOQCKEARYYEY-GZMMTYOYSA-N	312.297	0.176	0	1	DCAF	
O=C(O)C[C@H](O)[C@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O	95617971	WZHTXSWUIFRTCQ-FHLABYSCSA-N	310.258	0.237	0	1	DCAF	endogenous,in-man
CS(=O)(=O)Nc1cc([C@H](O)CNC2CCC2)ccc1O	169332582	WAMFVXVGCIBKQB-CYBMUJFWSA-N	300.380	0.939	0	1	DCAF	
Cn1nccc1CS(=O)(=O)Cc1nc2c(N)ccnc2[nH]1	586923739	UAISCFKHJZDWJJ-UHFFFAOYSA-N	306.351	0.389	0	1	DCAF	
CC1(C)OC(=O)C(c2nc3cc4c(cc3[nH]2)OCC(=O)N4)=C1N	587255324	LJUPCZUPTVPDGS-UHFFFAOYSA-N	314.301	0.899	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@H]([C@H](O)[C@@H](O)[C@H](C)O)CC2=O	587479651	IQWWJHIQQPUSFU-IFHXJABSSA-N	310.346	0.781	0	1	DCAF	
NS(=O)(=O)c1cccc(-c2ccc3c(O)nc(O)nc3n2)c1	587563677	VOKPOGLGYSYROI-UHFFFAOYSA-N	318.314	0.750	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NC2CCCC2)[C@H]1O)c1ccncc1	2356727535	KEVUNCVLTDGDBH-SOUVJXGZSA-N	305.378	0.472	0	1	DCAF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCC3CCCC3)[C@@H]2O)c1	2356296243	KTQJYSMWPJPIED-YXMSTPNBSA-N	307.394	0.997	0	1	DCAF	
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1cccnc1	115068572	BGFJVEJJKHCWAW-UHFFFAOYSA-N	315.333	0.183	0	1	DCAF	
O[C@@H]1[C@@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356316225	NKBSDZWNBLUILH-KHMAMNHCSA-N	302.334	0.094	0	1	DCAF	
O=C1[C@@H]2CN(Cc3ccccc3)C[C@@H]2C(=O)N1N1CCOCC1	49071871	RWQBNNHTMNOOFI-GASCZTMLSA-N	315.373	0.351	0	1	DCAF	
CNC(=O)CN1CC[C@H]2CN(C(=O)c3cccn3C)C[C@H]2C1	96081428	LSGWYWVFRYPWBV-QWHCGFSZSA-N	304.394	0.165	0	1	DCAF	
CC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCC2CCCCC2)O[C@H]1CO	95906863	YUPASXVMZIVORB-XHSDSOJGSA-N	324.421	0.894	0	1	DCAF	
O=C(O)Cn1c(=O)c(-c2ccc(O)cc2O)nc2cccnc21	1772597918	GZSGDOMASFPHGT-UHFFFAOYSA-N	313.269	0.954	0	1	DCAF	
O=C1c2c(O)cc(O)cc2O[C@H]2Oc3cc(O)ccc3[C@]12O	13480312	ABUIAOWZMATLQK-CABCVRRESA-N	302.238	0.985	0	1	DCAF	biogenic
CC(C)=CCC[C@H](C)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	13515677	BGAILLKFXBSPRD-RCZWDNKTSA-N	318.410	0.576	0	1	DCAF	
COc1ccc2c(c1)c(CCNC(C)=O)c1n2C(=N)C=C1NN	28712443	HSNLQZGOOJXXPZ-UHFFFAOYSA-N	313.361	0.972	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12	29412456	AGHFZUQUJSGFNJ-CAPXZKIUSA-N	322.313	0.173	0	1	DCAF	
CO[C@@H]1C=C[C@]23c4cc5c(cc4[C@H](O)N(C[C@@H]2O)[C@@H]3C1)OCO5	33831531	ZSTPNQLNQBRLQF-XQZRWRMTSA-N	317.341	0.678	0	1	DCAF	
CC(=O)N(C)[C@@H](CCC/N=C(O)/C=C(\C)CCO)C(=O)O	49601766	WOVFQJOYRIGNAR-VMPCVLLUSA-N	300.355	0.983	0	1	DCAF	
C[C@@H]1CNc2c(NCc3ccccc3)c(=O)n(CCN)c(=O)n21	82211089	ZQZLHCHZFXETDQ-LLVKDONJSA-N	315.377	0.567	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2cc3c(cc2[nH]1)NC(=O)CC3	586920609	UTAKHGVNILHXID-ZETCQYMHSA-N	310.250	0.625	0	1	DCAF	
COC(=O)C1=C(C(=O)OC)[C@H]2C=C(C(C)C)[C@H]1C(=O)[C@]2(C)O	263590430	DRWCWWCGEHGXSE-XIZWVBILSA-N	308.330	0.791	0	3	DCAF	
O=C(O)CN1CC[C@H](N[C@H](CCc2ccccc2)C(=O)O)C1=O	26577003	GIJLWESQACPTDV-QWHCGFSZSA-N	320.345	0.348	0	1	DCAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](O)C3)nc21	29327157	XRTCYIQHFYKXKE-QMMMGPOBSA-N	321.308	0.825	0	1	DCAF	
CS(=O)(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCCC1	2356507084	WKJVNPPJNRDXPT-MGPQQGTHSA-N	301.456	0.342	0	1	DCAF	
CN1[C@H]2CCN(Cc3ccccn3)[C@H]2C(=O)NC[C@H]1CCCO	2356871063	XWWFJHHFSCEIHU-OWCLPIDISA-N	318.421	0.227	0	1	DCAF	
COC(=O)[C@@H]1C(=O)c2sc(Cl)cc2S(=O)(=O)N1C	137931567	DLDBLQWCKGFIGK-LURJTMIESA-N	309.752	0.760	0	1	DCAF	
CS(=O)(=O)Cc1nc(NC(=O)NN2CCOCC2)cs1	13553615	WSMXTGNLSVHHKN-UHFFFAOYSA-N	320.396	0.056	0	1	DCAF	
NCCCCCC(=O)N1CCC[C@@H](C(=O)NCCC(=O)O)C1	13602888	DWUDTTQIPXVNRZ-GFCCVEGCSA-N	313.398	0.335	0	1	DCAF	
CC[n+]1ccn(C[C@H](O)c2ccc(NS(C)(=O)=O)cc2)c1	27765286	AUCWAOAFNOHAPV-AWEZNQCLSA-N	310.399	0.901	0	1	DCAF	
CC(C)C=CC=CC(=O)NCCC(=O)N[C@@H]1CCCNC1=O	2356787666	BOQTVXNEPKMGCB-CYBMUJFWSA-N	307.394	0.656	0	1	DCAF	
c1cn(-c2cc(NC3=NC[C@]4(CN5CCC4CC5)N3)ncn2)cn1	210856859	PYNFQASCQZJOPB-MRXNPFEDSA-N	324.392	0.498	0	1	DCAF	
Nc1nccnc1[C@H]1CN(C(=O)COc2cccnc2)CCO1	299850357	AXVSOOLNJONHTF-GFCCVEGCSA-N	315.333	0.433	0	1	DCAF	
COCCN1CCO[C@H]2CCN(C(=O)c3ccnnc3)CC[C@H]21	299842539	RKWOTQAMKXOCGM-CABCVRRESA-N	320.393	0.428	0	1	DCAF	
CS(=O)(=O)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1	587970618	LPMKVANQCNPZQM-OWUUHHOZSA-N	324.314	0.465	0	1	DCAF	
COC(=O)C[C@H](C(=O)OC)c1ccc2c(O)nc(O)nc2n1	587560218	YEMOWDGHCUPBCN-ZETCQYMHSA-N	307.262	0.256	0	1	DCAF	
COC(=O)CCCN1C=C(C(=O)OC)[C@H]2CC=C(CO)[C@H]2C1=O	15253216	KVMRRASZAWOPTJ-BXUZGUMPSA-N	323.345	0.394	0	1	DCAF	biogenic
CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCOC	20531735	IXNJEQZGLNMSGG-UHFFFAOYSA-N	310.394	0.867	0	1	DCAF	
COc1ccc2c(c1)CO[C@@H](n1cc(F)c(=O)[nH]c1=O)CO2	29129005	JRMZVALEVUXDTH-GFCCVEGCSA-N	308.265	0.792	0	1	DCAF	
NC(=O)CCN1C(=O)C(=O)N(Cc2cccc(Cl)c2)C1=O	71316666	SVQMPTVQTIMYHA-UHFFFAOYSA-N	309.709	0.506	0	1	DCAF	
NCC[C@@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1	95907598	GLCYOUAOVKLGDW-KKUMJFAQSA-N	313.442	0.236	0	1	DCAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)[C@H]1O)[C@@H]34	169344564	RWHNFNHPUXWHRP-OLZWRCARSA-N	322.405	0.384	0	1	DCAF	
CCOC(=O)C1=C(NC2CC2)C(=O)N(C2CC2)[C@H]1C(=O)OCC	299820118	DTBWMJVBQHNSOM-CYBMUJFWSA-N	322.361	0.492	0	1	DCAF	
CC(=O)N1CCN(CCOc2ccc(F)cc2)C[C@H](C(N)=O)C1	299851121	XZIIFKYFABXRID-ZDUSSCGKSA-N	323.368	0.470	0	1	DCAF	
OC[C@@H]1O[C@H](c2scc3c(=S)[nH]cnc23)[C@@H](O)[C@@H]1O	6499836	WNIQCHQWBKTBCU-VHKYIWFCSA-N	300.361	0.508	0	1	DCAF	
C[C@H](O)[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O	100388403	XIMIJWQTRCZZSH-SDBXPKJASA-N	305.334	0.820	0	1	DCAF	endogenous,in-vitro
Cc1cc(=O)c2c(O)cc3c(c2o1)C(=O)[C@@H]1[C@H](O)NCC[C@@H]1O3	2356456939	XGVNCYYOVHYTII-VAHXTSCQSA-N	317.297	0.679	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1C[C@@]2(O)C[C@@H](OC2=O)[C@@H]1O	2356488616	UDRNBJSMWYQCNZ-ZNEHSRBWSA-N	320.297	0.128	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@@H](O)C=C(C(=O)O)C[C@H]1O	2356671676	HLTJQPFRKIIQGY-GZBFAFLISA-N	320.297	0.454	0	1	DCAF	
O=C1NC[C@H](NC(=O)c2ccc(Cl)cc2Cl)C(=O)N1	214028970	HDVNVCKDJJXTMP-QMMMGPOBSA-N	302.117	0.931	0	1	DCAF	
CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CCC[C@H]12)C(C)(C)O	15211058	AKQZEFRALAUBFS-KFNAQCHYSA-N	313.394	0.471	0	1	DCAF	biogenic
OC[C@H]1O[C@H](CNCc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O	40402420	VLSCPWITCNYPCV-FDYHWXHSSA-N	322.188	0.565	0	1	DCAF	
CCc1nc(C(=O)N[C@@H](C(=O)N2CCNCC2)C(C)C)cs1	82070185	UXRMUIHFYGLMGY-CYBMUJFWSA-N	324.450	0.892	0	1	DCAF	
O[C@@]1(CN2CCCC2)CCCN(c2ncnc3[nH]cnc23)C1	85479260	ZWRRDWYZKQSRAW-OAHLLOKOSA-N	302.382	0.780	0	1	DCAF	
COc1cccc(CN2CCN(C)C[C@@H]2C2=NCCN2)c1OC	145543036	FCJIEVDSCWLCFJ-CQSZACIVSA-N	318.421	0.822	0	1	DCAF	
CN1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]21	95887711	JDRFUATZRDBDCA-BARDWOONSA-N	312.410	0.284	0	1	DCAF	
CC(C)[C@H](NC(=O)[C@@H]1NC(=O)NC(=O)[C@@H]1N)c1ccccc1	618013091	HJZYMPGNWSDLGY-GRYCIOLGSA-N	304.350	0.035	0	1	DCAF	
O=C1CN2C(=NN1)COc1ccc(N[C@H]3CCCNCC3)cc12	299837454	OMQCNSKZLNYXPN-NSHDSACASA-N	315.377	0.883	0	1	DCAF	
CNS(=O)(=O)NCc1nc2ccc(Br)nc2[nH]1	586942355	KKMJQBNDARSADZ-UHFFFAOYSA-N	320.172	0.274	0	1	DCAF	
Cn1nccc1CS(=O)(=O)Cc1nc2ccnc(N)c2[nH]1	586923829	XIOKIXGOPUSPQE-UHFFFAOYSA-N	306.351	0.389	0	1	DCAF	
O=C(O)[C@@H]1NC[C@H]2c3nc4nc(O)nc(O)c4cc3CC[C@@H]21	587556028	SJFVKHRHGJPWFF-SKWCMTHISA-N	302.290	0.138	0	1	DCAF	
Nc1ncc(-c2nc3nc(Br)c[nH]c-3n2)c(O)n1	587253964	UFBOPZDRUALHHP-UHFFFAOYSA-N	308.099	0.812	0	1	DCAF	
CCOC(=O)C(=O)[C@H]1CCCc2cc3c(O)nc(O)nc3nc21	587560174	XHHOBYCUBUZULB-QMMMGPOBSA-N	317.301	0.988	0	1	DCAF	
N[C@H](Cc1ccc2c(c1)[C@@H](C(=O)O)C[C@H](C(=O)O)N2)C(=O)O	85588181	QBBGWMASRQJPHL-IQJOONFLSA-N	308.290	0.078	0	1	DCAF	in-vitro
CN1CCN(CC2CC2)C(=O)c2cnc(N3CCOCC3)nc21	299849895	KEUBARAPGJUBNN-UHFFFAOYSA-N	317.393	0.615	0	1	DCAF	
NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]cc(Br)c32)N1	14513688	BGQVVTJSMBYUHC-DAXSKMNVSA-N	324.138	0.066	0	1	DCAF	
COC(=O)c1ccccc1OCC(=O)NCC(=O)NC(C)C	7096880	RJKNFPZPLGDLRO-UHFFFAOYSA-N	308.334	0.493	0	1	DCAF	biogenic
O=C(CN1C(=O)N[C@@H]2CCCC[C@@H]2C1=O)NCc1ccccn1	221484343	NCDJWTHFYKAXIC-QWHCGFSZSA-N	316.361	0.808	0	1	DCAF	
CCCCO[C@@H]1C[C@H](C(=O)NCCO)N(C(=O)c2ccco2)C1	2492938	YSEHXWRCIWMFPI-CHWSQXEVSA-N	324.377	0.788	0	1	DCAF	
CC(C)(C)CC(=O)N1CC[C@@H]2CC(=O)N(CC(N)=O)CC[C@H]2C1	2356385363	YNKBUZYAZGGGSB-OLZOCXBDSA-N	323.437	0.995	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@H]1O)C1CCCC1	2356698436	VZJRQRYUNTXCTQ-OWCLPIDISA-N	319.405	0.606	0	1	DCAF	
CN(C)C(=O)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1	587971084	SFMABAZVIDCCQW-JGPRNRPPSA-N	317.301	0.764	0	1	DCAF	
COCC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCCCC1	2356537786	GJEJFFGUQWRZLK-OAGGEKHMSA-N	309.454	0.945	0	1	DCAF	
O=C(O[C@H]1CC(CO)=C(CO)[C@@H]1CCO)c1ccc(O)cc1	12153469	OAIGSTQIANLVTK-ZFWWWQNUSA-N	308.330	0.601	0	1	DCAF	biogenic
COCCNC(=O)[C@@H]1O[C@H](CCN2CCCCC2)CC[C@@H]1O	2356865309	WBBWIJFLLUGOFV-SOUVJXGZSA-N	314.426	0.534	0	1	DCAF	
NS(=O)(=O)c1ccc(F)c(-c2nc3c(O)ncnc3[nH]2)c1	587141339	POPQFXUUDORRLV-UHFFFAOYSA-N	309.282	0.512	0	1	DCAF	
COc1ccc(-c2cc(NC(C)=O)on2)cc1S(N)(=O)=O	1772580739	ZWHWUUOKHNAUBY-UHFFFAOYSA-N	311.319	0.956	0	1	DCAF	
CN(C)Cc1cc(C[C@@H]2C[C@@H](NC(=O)C(=O)O)C2(C)C)no1	2356308208	AXSJLRSYXKASRW-BXKDBHETSA-N	309.366	0.894	0	1	DCAF	
O[C@@H]1[C@@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356317643	IDUIRDZPUJGCBE-KHMAMNHCSA-N	302.334	0.094	0	1	DCAF	
COc1cc2c(cc1O)[C@@H]1[C@H](O)[C@H](CO)C=C3CCN(C2)[C@@H]31	6453888	TZJUAPRPYXCUDU-GNCDUGFZSA-N	303.358	0.982	0	1	DCAF	biogenic
COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@H](C2)NCC[C@]314	100054840	KFWOOLJUSYSBAD-UWIUWTRSSA-N	303.358	0.498	0	1	DCAF	world
CC=C1C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@](C)(O)[C@@H]1C)[C@H]23	2356747734	SQFFOHCUTFIJIZ-RSUGUSAISA-N	323.389	0.883	0	1	DCAF	
CCC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CF)C(C)C	28393143	IWFRRVHGEKHMEW-UFBFGSQYSA-N	304.318	0.035	0	1	DCAF	
CC[C@H](C(N)=O)N1C[C@@H](CS(=O)(=O)c2ccccc2)CC1=O	33978529	XPQPVUWOPMVDPW-WCQYABFASA-N	324.402	0.573	0	1	DCAF	
O[C@@H]1C=C[C@]23c4cc5c(cc4[C@@H](O)N(C[C@H]2O)[C@H]3C1)OCO5	40896635	RBDSXRNUXSBSRU-UJDBLPARSA-N	303.314	0.024	0	1	DCAF	
Cn1c(=O)c2c(nc3n2CCN3CC2CCCCC2)n(C)c1=O	95577710	YIUMZULLBAXKJG-UHFFFAOYSA-N	317.393	0.834	0	1	DCAF	
O=C(O)[C@@H]1[C@H]2C[C@@H](c3nc4nc(O)nc(O)c4cc32)[C@H]1C(=O)O	587560722	JIEOAKWAIZPYFY-VWUHNTCSSA-N	317.257	0.422	0	1	DCAF	
CCOC(=O)C1(C(=O)OCC)NCCc2c(C(=O)O)cccc21	963121689	KVQLDQRFZDOBSF-UHFFFAOYSA-N	321.329	0.852	0	1	DCAF	
C/C(=C\C=C/[C@H](C)C(=O)O)[C@@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O	14952276	VZFRNCSOCOPNDB-GFHFSAIESA-N	311.334	0.973	0	1	DCAF	endogenous,in-man
CNc1ncnc2c1ncn2[C@@H]1C=C[C@H](COS(N)(=O)=O)C1	1639434	SCNCCIPFHLYYBM-DTWKUNHWSA-N	324.366	0.205	0	1	DCAF	
CCCCCn1c(=O)c(C)cn([C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O	27711211	NKBLTVLVAKRXHE-JHJVBQTASA-N	312.366	0.149	0	1	DCAF	
Cc1ccc2c(c1)n(O)c(NCCN1CCCCC1)n[n+]2=O	377799890	XFPOAQSEQKFJRN-UHFFFAOYSA-N	304.374	1.394	0	1	DCAF	
Nc1ncnc2c1ncn2[C@H]1CC[C@H](COP(=O)(O)O)O1	1610958	PUSXDQXVJDGIBK-RNFRBKRXSA-N	315.226	0.195	0	1	DCAF	
Cc1noc(C)c1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@@H]1O	2356319878	OIWHTDVLJHIXCN-MXYBEHONSA-N	317.345	0.694	0	1	DCAF	
CCS(=O)(=O)c1ccc2oc(=O)c(CC(=O)OC)nc2c1	64511873	VNOSMITYMXLGPG-UHFFFAOYSA-N	311.315	0.697	0	1	DCAF	
COc1ccc(C[C@H]2NC(=O)[C@H](NC(=O)CN)C2(C)C)cc1	2356832810	IDNGOFSNSOWDRS-OCCSQVGLSA-N	305.378	0.206	0	1	DCAF	
CNC(=O)NCCc1ccc(OC[C@H](O)CNC(C)C)cc1	39216114	JSTBVRLLJUHPGH-CQSZACIVSA-N	309.410	0.896	0	1	DCAF	
OC[C@H]1O[C@@H]2N=C(SCc3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1O	95553952	VEOBRDOLZOATEO-LBELIVKGSA-N	311.359	0.114	0	1	DCAF	
Cc1ccc(-c2n[nH]c(NC(=O)[C@H]3CCC(=O)NN3)n2)s1	618013581	SRISMVPRZGAYQD-SSDOTTSWSA-N	306.351	0.563	0	1	DCAF	
Cc1cc(C)n([C@@H]2N[C@@H]3[C@@H](C(=O)NC(=O)N3C)N2C(C)C)n1	618013206	HEWLTBBBGAFDGA-GMXVVIOVSA-N	306.370	0.146	0	1	DCAF	
Cc1ccc(CN2C[C@H]3COC[C@@H](NS(C)(=O)=O)[C@@H]3C2)o1	299843316	QMVFPGVEOVVQDD-IACUBPJLSA-N	314.407	0.584	0	1	DCAF	
COc1cc2c3c(c1)O[C@]1(C=C(CO)OCC1=O)[C@@H](C2)C3=O	587452040	CRMLJKBJKDXHSK-MEDUHNTESA-N	302.282	0.657	0	1	DCAF	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2c(O)nc(N)nc2[nH]1	586962388	QYFBCJDCVWNRPN-VKHMYHEASA-N	320.338	0.572	0	1	DCAF	
CCO[P@](=O)(O)COCCn1cnc2c(N)nc(N)nc21	5884356	LLSGNYUJSJIMGE-UHFFFAOYSA-N	316.258	0.187	0	1	DCAF	
O=C(O)C[C@@H](NC(=O)C[C@H]1C(=O)Nc2ccccc21)C(=O)O	59066887	SDOOMIWSQMGJCL-PSASIEDQSA-N	306.274	0.157	0	1	DCAF	in-vitro
COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@]4(O)[C@H](C2)N(C)CC[C@@]314	83920965	YPZPXTZKBNWUTF-HXBXEYAESA-N	315.369	0.616	0	1	DCAF	in-vitro
COC(=O)Cn1c(=O)c(NCC(C)C)c2n(c1=O)C[C@H](C)N2	82207074	FOCCYMFMSOTEHC-VIFPVBQESA-N	310.354	0.065	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccccn1	169355048	UOHVZYYJHRCWBD-BEZSLLLCSA-N	309.325	0.780	0	1	DCAF	
O=C(O)CC[C@H](C[PH](O)(O)C(=O)c1ccncc1)C(=O)O	169717118	FGVMPKCUNPTCTC-SECBINFHSA-N	317.234	0.352	0	1	DCAF	
COC(CNC(=O)[C@@H](C)NC(=O)/C=C/c1ccccc1)OC	1857262	YCPSGSWJPXCVLD-BZYZDCJZSA-N	306.362	0.940	0	1	DCAF	
CN1CCN(Cn2nc(-c3ccncc3)n(N)c2=S)CC1	45291460	MPSGANTVLCGSPB-UHFFFAOYSA-N	305.411	0.395	0	1	DCAF	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2c(O)nc(N)nc2[nH]1	586962383	QYFBCJDCVWNRPN-GSVOUGTGSA-N	320.338	0.572	0	1	DCAF	
COc1cc2nc([C@@H](N)CP(=O)(O)O)[nH]c2cc1OC	586923680	YXKIDZQGQCYTGD-LURJTMIESA-N	301.239	0.758	0	1	DCAF	
CCCCCNC(=O)CCNC(=O)[C@H](O)C(CC)(CC)CO	169352899	UXKZGQXLZJVOMW-AWEZNQCLSA-N	316.442	0.959	0	1	DCAF	
C[C@@H](C(=O)Nc1nncs1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	85787	IEUCLRGZMXPIAP-OEZYJKACSA-N	318.358	0.672	0	1	DCAF	
CO[C@@H]1[C@H](C)O[C@H](Oc2cccc3c2NC(=O)CC3)[C@H](O)[C@@H]1O	2356387124	IYMQKDCNKPOJCA-NDDJGINWSA-N	323.345	0.432	0	1	DCAF	
NS(=O)(=O)c1ccc(Nc2nc3[nH]cnc3c(=O)[nH]2)cc1	6813571	KGLAQDVDTHFKLO-UHFFFAOYSA-N	306.307	0.037	0	1	DCAF	
CN1CCN(C(=O)CN2N=C(c3ccccc3)CCC2=O)CC1	20688128	AWMWCEOCTCDCMK-UHFFFAOYSA-N	314.389	0.787	0	1	DCAF	
OC[C@H]1O[C@H](CNCc2cccc(C(F)(F)F)c2)[C@@H](O)[C@@H]1O	40836571	XTXCXLBZSHYYTM-FDYHWXHSSA-N	321.295	0.277	0	1	DCAF	
CN(C)C(=O)CO[C@H]1CN(Cc2nccs2)[C@H]2COC[C@@H]12	299841872	APMBVRZNJJGDGT-WOPDTQHZSA-N	311.407	0.447	0	1	DCAF	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2c(N)ncnc2[nH]1	587230771	MHLAPXCARVKQTN-ZJUUUORDSA-N	318.381	0.972	0	1	DCAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)[C@@H](CO)C1	1772587655	NGMPWOTUWWGYQO-GFCCVEGCSA-N	316.354	0.039	0	1	DCAF	
NC(=O)c1cccc2[nH]c(C(=O)N[C@H]3CN4CCC3CC4)nc12	1772604261	OAHDWJJTZZUJFW-LBPRGKRZSA-N	313.361	0.486	0	1	DCAF	
Cn1c(=O)c2c(nnn2-c2ccc(Cl)cc2N)n(C)c1=O	12405682	ZEOAJOMXAZQEIK-UHFFFAOYSA-N	306.713	0.054	0	1	DCAF	
O=C(NC[C@H](O)CO)c1ncncc1Nc1ccccc1F	169337233	NHENPLJFOBYPLE-VIFPVBQESA-N	306.297	0.442	0	1	DCAF	
Nc1nc(N)c(C2CC2)c(OCCOCP(=O)(O)O)n1	27560943	BVUKVQMPWRQFBT-UHFFFAOYSA-N	304.243	0.049	0	1	DCAF	
C[C@H]([C@@H](O)c1ccc(NS(C)(=O)=O)cc1)n1cc[n+](C)c1	26384399	NXIIMUFUVIMWOU-BXUZGUMPSA-N	310.399	0.979	0	1	DCAF	
CO[C@]12C[C@H](C)[C@]3(O)C(=CC1=C(C)C(=O)O2)[C@@](C)(O)C[C@H]3O	2356834612	KDBZVZTXBQKLBP-APTMTJRNSA-N	310.346	0.415	0	1	DCAF	
CCNC(=O)N1CCC[C@H](O)[C@@H](NC(=O)c2ccc(O)cc2)C1	2356875903	ZTYDTASAFCSDBY-KBPBESRZSA-N	321.377	0.677	0	1	DCAF	
N[C@@H](CC[P@@](=O)(O)[C@@H](O)c1cccc(C(=O)O)c1)C(=O)O	143744714	OESIHALCPHSOGD-JOYOIKCWSA-N	317.234	0.448	0	1	DCAF	
Cc1c(Br)cnc2[nH]c([C@H](O)[C@@H](O)C(=O)O)nc12	586887738	IZKPPWVSDPJJPG-RNFRBKRXSA-N	316.111	0.508	0	1	DCAF	
C[C@H](NC(=O)CC(F)(F)F)c1nc2c(O)nc(O)nc2[nH]1	587093752	GLUBNUFRSCXMOJ-VKHMYHEASA-N	305.216	0.894	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3ccnc(N)c3[nH]2)CC1	586955679	LANAJBPIXXYTGT-UHFFFAOYSA-N	310.383	0.184	0	1	DCAF	
C[C@H](C(=O)Nc1nncs1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O	13139230	IEUCLRGZMXPIAP-FHNUBNKASA-N	318.358	0.672	0	1	DCAF	
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@@H](O)[C@@H](O)C(=O)O1	100881548	ZACUXJNBMSDSMR-QJWIGQFRSA-N	314.378	0.128	0	1	DCAF	
c1ccc2c(c1)NC[C@@H](CNCCCNC1=NCCCN1)O2	26580151	ZGEVFWPCYPHMFQ-CYBMUJFWSA-N	303.410	0.778	0	1	DCAF	
CC=C1C[C@H](C)[C@H](O)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@@H]23	2356542840	GDNOZPZFNGELHS-HPEDKQMDSA-N	321.373	0.803	0	1	DCAF	
O=C(C[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCC1CC1	95677384	MSNHHRRUCLPTHC-QLFBSQMISA-N	324.421	0.728	0	1	DCAF	
CSc1ncc2c(n1)-c1c(c(C(N)=O)cn1CCO)CC2	144911846	IJFXPCHHRYCYMT-UHFFFAOYSA-N	304.375	0.857	0	1	DCAF	
CN1[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12	100268098	STECJAGHUSJQJN-VXZLTAEBSA-N	303.358	0.918	0	1	DCAF	
CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2nc(C)cc2C)[C@@H]1O	2356297393	SYWROQGYRDRJQL-RGDJUOJXSA-N	324.381	0.235	0	1	DCAF	
CCCCO[C@H]1CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21	28526588	GUWYKWYVOAMUBX-NSHDSACASA-N	319.404	0.979	0	1	DCAF	
CCCCCC(=O)O[C@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	26852039	ITSOILKHOFNRKR-DDNRWTCHSA-N	318.366	0.708	0	1	DCAF	
COc1ccnc2c(CN3C[C@H](O)[C@H](O)[C@H]3CO)cccc12	64539734	YWIVNJMCPMTGSH-DVOMOZLQSA-N	304.346	0.142	0	1	DCAF	
COc1cccc(C=C[C@H](O)[C@H](O)[C@H](O)[C@H](C)OC)c1CO	2356756035	ODQVGZIJMRNPQK-CEFQPYBMSA-N	312.362	0.318	0	1	DCAF	
O=C(S[C@@]12CC[C@H](O)[C@@H]1C(=O)NC2=O)c1ccc(O)cc1	210377313	NVPUUGMGKVACBE-RBZYPMLTSA-N	307.327	0.432	0	1	DCAF	
O[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](O)N(C[C@H]2O)[C@H]3C1)OCO5	15266277	RBDSXRNUXSBSRU-XBGYOGMLSA-N	303.314	0.024	0	1	DCAF	biogenic
COC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC1CC1	95879303	MPSJCBIUDPIOAR-RKLWJJNISA-N	318.373	0.395	0	1	DCAF	
CNC[C@H]1Oc2c(N)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95850507	CZXYLKJVFUIZEK-UHIISALHSA-N	307.394	0.708	0	1	DCAF	
CN1CCc2cnn(C)c2[C@]12[C@H]1[C@H]3C[C@@H]4[C@@H]1[C@@]1(C(=O)O)[C@@H]2[C@H]3[C@@H]41	963954221	IIPXUTWFRAXLNV-VOEFIYAWSA-N	311.385	0.946	0	1	DCAF	
C[C@H](O)[C@H](C[C@@H]1N[C@H](C(=O)O)CS1)SC[C@H](C)C(=O)O	1772602430	FMBQDFZIWBPYNE-BQHMLIOBSA-N	323.436	0.696	0	1	DCAF	
O=C(CN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1nncs1	4268709	SVMRWIPMKGVEKH-OXMRFTEPSA-N	304.331	0.284	0	1	DCAF	
O[C@@H]1[C@@H](/C=C\F)O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@@H]1O	35812250	RPTSPTQGINFZJQ-WXPQTILTSA-N	321.312	0.503	0	1	DCAF	
OCCCCCCCCC[C@H]1O[C@]2(O)CC[C@H](O)[C@]2(O)[C@@H]1O	36472825	LVLDNXOZWQAHPN-JKJDWNRSSA-N	318.410	0.434	0	1	DCAF	
O=C1N[C@H](Cn2nc3ccccn3c2=O)N[C@@H]2C[C@@H](F)CC[C@@H]12	618013319	QMHMDUNJJFOUTF-IRCOFANPSA-N	319.340	0.048	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2cccc(Br)c2[nH]1	586885641	CSDRSKDTXFKWJA-JGVFFNPUSA-N	301.096	0.804	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)NC(N)=N[C@H]1c1ccc(OC)c(OC)c1	169353588	WNOJQEUKDUICCC-RYUDHWBXSA-N	321.333	0.369	0	1	DCAF	
Cc1cccc2c(O)n3nc(C(=O)Nc4nnn[nH]4)cc3nc12	27860852	DGTJSSHMEWEGJO-UHFFFAOYSA-N	310.277	0.662	0	1	DCAF	
C[C@H](OC(=O)Nc1cccc(S(=O)(=O)O)c1)[C@H](N)C(=O)O	149318685	YCXQDZJRKQOESO-RCOVLWMOSA-N	318.307	0.282	0	1	DCAF	
CCOC(=O)/C(C)=C1/C(=O)O[C@@]2(C)[C@H]3C[C@H]3[C@](C)(CO)[C@H]2[C@H]1O	95918799	DJDKZANFSFUDRP-YMRQAMNASA-N	324.373	0.807	0	1	DCAF	biogenic,in-vitro
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCC1CC1	618014370	XMEGTWFALXHXQW-ITDIGPHOSA-N	302.378	0.721	0	1	DCAF	
CCN1CCc2c(sc(NC(=O)[C@@H]3CCCN3)c2C(N)=O)C1	1772625340	JXYXXPGJVNFLCQ-JTQLQIEISA-N	322.434	0.916	0	1	DCAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1/C=C/Cl	6524049	XMGVDZBJLKYMNE-PIXDULNESA-N	304.755	0.103	0	1	DCAF	
C[C@@H](CCNC(=O)[C@@H](N)Cc1ccccc1)P(=O)(O)O	66074172	BLIYFSSEJIFXAP-JQWIXIFHSA-N	300.295	0.629	0	1	DCAF	
O=C1NC[C@@H](NC(=O)c2ccc(Cl)cc2Cl)C(=O)N1	214028911	HDVNVCKDJJXTMP-MRVPVSSYSA-N	302.117	0.931	0	1	DCAF	
O=C1O[C@H](OCCCOP(=O)(O)O)[C@H]2[C@@H]3CC[C@@H](O3)[C@@H]12	84723255	PPRUMAMCXSFWIO-BIIVNPBRSA-N	308.223	0.179	0	1	DCAF	
CCN1N[C@H](C)[C@@H]2NC(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21	618011912	BLOYOPSDWPDBAG-JIMOISOXSA-N	306.341	0.843	0	1	DCAF	
Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1C(=O)NCC(=O)O	587650837	VDIHBZZTVFHEJN-UHFFFAOYSA-N	310.331	0.694	0	1	DCAF	
CN(C)CCOc1ccc2nc(C[C@@H](O)CC(=O)O)[nH]c2c1	586893718	ZCEICYGUSFANHA-SNVBAGLBSA-N	307.350	0.881	0	1	DCAF	
Cc1cc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)[nH]n1	169361603	HLZWMZMNUGNHBB-ADXZJKJNSA-N	312.329	0.416	0	1	DCAF	
CC(C)NC(=O)NC[C@@H]1OC[C@H](NCc2cccnc2)[C@@H]1O	2356287459	JIKSJLYHPWXEMF-IHRRRGAJSA-N	308.382	0.007	0	1	DCAF	
CC(C)(C)NC[C@H](O)CN1C(=O)C2=C(SCCS2)C1=O	103279273	PPQSUKKBPJMTLD-QMMMGPOBSA-N	316.448	0.796	0	1	DCAF	
CC=C1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=C(O)O[C@H](O[C@@H]12)[C@H]43	2356622760	MAYQTWHKRDIUQG-ATZCTPLHSA-N	306.270	0.728	0	1	DCAF	
CC(=O)[C@H](C)N(CCCC(=O)O[C@H](C)[C@H](C)O)C(=O)[C@@H](C)O	2356807914	YHEZIMLIWCAYPP-FTYKPCCVSA-N	317.382	0.266	0	1	DCAF	
COc1c(O)ccc2cc([C@@H](O)[C@@H](O)C(C)(C)O)c(=O)oc12	14688844	DCMZJILQTBNYGX-ZWNOBZJWSA-N	310.302	0.672	0	1	DCAF	biogenic
COC(=O)C[C@H]1C=C[C@H](NC(=O)c2ccccn2)[C@@H](CO)O1	95604248	ZBYCYACWENXZRP-NTZNESFSSA-N	306.318	0.059	0	3	DCAF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@]2(C=CO[C@H](CO)C2=O)N1	962925642	WQVWPIZUWAIUGZ-ZOWXZIJZSA-N	307.277	0.094	0	1	DCAF	
COc1cccc2cc3c(nc12)[C@](CO)(C[C@H](O)CO)NCC3	963061789	XZUIWLGRXHBACL-SUMWQHHRSA-N	318.373	0.320	0	1	DCAF	
CO[C@@H]1C(=O)CC[C@]2(O)CO[C@@H](CC=C(C)C)[C@](C)(O)[C@@]12O	1857563544	OXKJLRMBXHKNLI-QRJUGERDSA-N	314.378	0.333	0	1	DCAF	
COC(=O)[C@H]1c2c(oc3cc(C=O)cc(O)c3c2=O)C=C[C@H]1O	2356813088	CDKBGLWDBROJHO-AMIZOPFISA-N	316.265	0.955	0	1	DCAF	
COC(=O)C[C@@H]1CC[C@H](NC(=O)c2ccccc2)[C@H](CO)O1	95675746	FMDKDGDDTIJRQT-IHRRRGAJSA-N	307.346	0.888	0	1	DCAF	
CCC[C@H](NC(=O)[C@H](O)[C@@H](N)Cc1cccs1)C(=O)O	263620605	JIAWDFUANYGAGK-GARJFASQSA-N	300.380	0.348	0	1	DCAF	in-vitro
CCOC(=O)CNC(=O)[C@@H]1OC(c2ccccc2)=NN1C(C)=O	299852953	ZXJFQBBVOJBGRI-HNNXBMFYSA-N	319.317	0.232	0	1	DCAF	
CS[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O	653854480	OKJTYEXIJYRLNI-NFNBNWGISA-N	317.758	0.002	0	1	DCAF	
C=c1[nH]n(C(=O)c2ccccc2O)c(=O)/c1=C/c1cccc(O)c1	169715648	AWJKUBDNKSTCNY-XNTDXEJSSA-N	322.320	0.515	0	1	DCAF	
CO[C@H]1C[C@]2(O)C(=CC3=C(C)C(=O)O[C@@H]3[C@H]2C(C)=O)[C@@]1(C)O	238750104	MWAIQZYWLADOIR-ABNPOPBRSA-N	308.330	0.274	0	1	DCAF	biogenic
O=C(C[C@H]1C=C[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NCC1CC1	95906205	NHFWYUZGQBBGNT-ILXRZTDVSA-N	322.405	0.504	0	1	DCAF	
CCCCC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1[C@H](O)CO	253825309	YMYBJIACIPDUHX-GCJRFFTHSA-N	304.339	0.318	0	1	DCAF	
CC(C)[C@@H]1C(=O)O[C@H]2[C@H](NC[C@H]2C)C(=O)NCCCCN1C	253810661	WAPNTUKKBCHLJJ-XJFOESAGSA-N	311.426	0.373	0	1	DCAF	
OC[C@H](O)[C@H](O)c1nc2cc(F)cc(Br)c2[nH]1	586886431	AOMZSUGXMSRSRB-CBAPKCEASA-N	305.103	0.851	0	1	DCAF	
O=C1c2c(c(O)c3nccnc3c2O)C(=O)N1C1CCNCC1	13612241	SPEGCKYMWTWGDU-UHFFFAOYSA-N	314.301	0.389	0	1	DCAF	
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1C[C@H](O)C[C@H]3O	105414578	KCNHESDRNJNLEV-NROUEXLBSA-N	319.357	0.765	0	1	DCAF	
O=S(=O)(NCCNC1=NCCN1)c1cccc2cnccc12	27521593	FZPOLUKNIDSPGU-UHFFFAOYSA-N	319.390	0.062	0	1	DCAF	
O=C(O[C@@H]1CC(CO)=C(CO)[C@@H]1CCO)c1ccc(O)cc1	12153471	OAIGSTQIANLVTK-DZGCQCFKSA-N	308.330	0.601	0	1	DCAF	biogenic
COC(=O)[C@@H]1c2c(oc3cc(C=O)cc(O)c3c2=O)C=C[C@H]1O	2356813090	CDKBGLWDBROJHO-OQPBUACISA-N	316.265	0.955	0	1	DCAF	
NCc1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)N2CCCC2)nn1	2356844687	NYBLDQZJUVWZBF-VHDGCEQUSA-N	318.425	0.070	0	1	DCAF	
c1ccc2c(CN3CCNCCNCCNCC3)ccnc2c1	95920901	ZOBKJHWKGWGMPU-UHFFFAOYSA-N	313.449	0.819	0	1	DCAF	in-vitro
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2c(N)ccnc2[nH]1	587204281	OPKQOIVULOYDSC-VIFPVBQESA-N	304.354	0.619	0	1	DCAF	
COCCN1C[C@@H](C(=O)NCc2ncccc2C)CCC1=O	12308463	PYCPLGZSDCGUKU-ZDUSSCGKSA-N	305.378	0.891	0	3	DCAF	
CCN1C(=O)C[C@@]2(C(=O)N(C)C(=O)c3ccc(Cl)cc32)C1=O	13601203	YQPYTXPQKCSXGT-OAHLLOKOSA-N	320.732	0.969	0	1	DCAF	
CN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(CC3CCCCC3)C2)C1=O	2356290526	VYQLMCKRTXXCBI-ZIAGYGMSSA-N	321.421	0.055	0	1	DCAF	
N[C@H](Cc1nc2ccccc2cc1CP(=O)(O)O)C(=O)O	29395094	GMKUUDMQAQODGA-SNVBAGLBSA-N	310.246	0.867	0	1	DCAF	
C=C1O[C@]2(C=C[C@@H]3[C@H](C(=O)OC)[C@H](O)OC[C@@H]32)C=C1[C@@H](C)O	2356724841	ASFQTSHWRYZYNZ-BUYRBEHUSA-N	308.330	0.516	0	1	DCAF	
CC[C@H](C)[C@H]1C(C)=c2cc(O)c(C(=O)O)c(O)c2=CN1CCO	2356822103	FSKQIDHSJIGEBM-VFZGTOFNSA-N	321.373	0.427	0	1	DCAF	
OC[C@H]1O[C@H](OC2CCCCC2)[C@@H]2C[C@@H](O)CO[C@H]2[C@@H]1O	49111262	MDSDVSGOSNVXAE-NUPQKNFTSA-N	302.367	0.180	0	1	DCAF	
CNc1nc(NC[C@H](O)CO)nc2cc(OC)c(OC)cc12	82131744	DPKVCRONYJGJNG-QMMMGPOBSA-N	308.338	0.454	0	1	DCAF	
CC(C)[C@@H]1C(=O)O[C@@H]2[C@@H](C)CN[C@@H]2C(=O)NCCCCN1C	169324130	WAPNTUKKBCHLJJ-IGQOVBAYSA-N	311.426	0.373	0	1	DCAF	
O=C(O)CNc1nc(-c2ccccc2)nc(N2CCOCC2)n1	201530733	IOFBRCRRXLUPAE-UHFFFAOYSA-N	315.333	0.872	0	1	DCAF	
O=C(O)C1=N[C@@H](C(=O)O)CC(C=CN2CCC[C@H]2C(=O)O)=C1	2356418206	CCXPAUKIWRMEET-MNOVXSKESA-N	308.290	0.358	0	1	DCAF	
Cc1cc(Cl)cc([C@H]2NC(=O)NC2=O)c1S(C)(=O)=O	28224235	NSBYJYVDSPDBRI-MRVPVSSYSA-N	302.739	0.932	0	1	DCAF	
CN1NC(=O)[C@]2(C)S[C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	2356563367	ZGYVKWFYQSKYHC-FZZIBODNSA-N	303.343	0.459	0	1	DCAF	
COC(=O)[C@@H](C)Nc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C	82212942	XRSINVSOEBOROI-MNOVXSKESA-N	321.381	0.460	0	1	DCAF	
[B]C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H]1c2ccsc2C(=O)[C@@H]1O	195491840	CAWMFZFMGZYNIS-IVZWLZJFSA-N	320.179	0.755	0	1	DCAF	
CN[C@@H](c1cccnc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587226344	POYRCYKLHVDKMJ-ZDUSSCGKSA-N	317.374	0.914	0	1	DCAF	
NCC[C@H](CN)OCc1ccc(CO[C@@H](CN)CCN)cc1	13553198	VOLTVTQCXVXOAP-HZPDHXFCSA-N	310.442	0.072	0	1	DCAF	
CCC[C@]1(C(=O)OC)N[C@@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	169295779	VKWUBLVZBOKIQT-YMEQNVIZSA-N	320.345	0.867	0	1	DCAF	
N[C@@]1(C(=O)O)C[C@H](NC(=O)c2cccc(F)c2)[C@H]2[C@H](C(=O)O)[C@H]21	202463813	LLQUXMYKDFUCSC-DMZJWBPISA-N	322.292	0.057	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O)C1CC1	2356287747	PLDODJQHYFEKDE-AGIUHOORSA-N	318.364	0.808	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2F)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1	2356297356	RXZQYLLURACWGT-LJIZCISZSA-N	319.336	0.838	0	1	DCAF	
NC(=O)c1c(NC(=O)c2nnn[nH]2)cccc1N1CCCCC1	27867857	FLEUPSHHGHGCJQ-UHFFFAOYSA-N	315.337	0.541	0	1	DCAF	
CNc1nc(Cl)c([S@@](C)=O)c(N2CCN(C)CC2)n1	29239143	AJFSZJLEGZLTMU-IBGZPJMESA-N	303.819	0.661	0	1	DCAF	
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H]1C[C@H](O)CN1	95617738	PMCORMXOLUUGHL-LEWSCRJBSA-N	317.345	0.003	0	1	DCAF	in-man
Cc1nc2[nH]c([C@H](O)[C@@H](O)C(=O)O)nc2cc1Br	586887208	IFRWJEMFZREFII-RNFRBKRXSA-N	316.111	0.508	0	1	DCAF	
CN[C@@H](c1cccnc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587226113	PCEWGFPCYGKHFB-LBPRGKRZSA-N	317.374	0.914	0	1	DCAF	
NS(=O)(=O)c1c[nH]c(-c2nc3cc4c(cc3[nH]2)OCO4)c1	586929095	BCTZIHKMBDZFFK-UHFFFAOYSA-N	306.303	0.934	0	1	DCAF	
C[C@@]1(C(N)N)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962699471	ONSCHWNUNZUSMZ-JOYOIKCWSA-N	321.274	0.902	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@@H]2O)n(C)n1	2356287727	OYFVRRZDGDMTRB-MHEUCROKSA-N	316.361	0.131	0	1	DCAF	
OC[C@H]1O[C@H](Nc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@H]1O	653798066	JRKZPBBOEFJXRA-CWVYHPPDSA-N	305.330	0.052	0	1	DCAF	
CO[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1nnnc1SCc1ccco1	2356828227	IUAVSSWCBCJTDU-WYUUTHIRSA-N	324.362	0.912	0	1	DCAF	
CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccncc2)[C@H]1O	2356835871	KVBNPZYHPICSCX-LJIZCISZSA-N	307.394	0.366	0	1	DCAF	
COCCNC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C	72109005	AWHBOWPNZZVSPD-XFFZJAGNSA-N	303.318	0.820	0	1	DCAF	
CC[C@@H](CO)N1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1=O	49066463	XAUSBLFCZSZWGX-SOUVJXGZSA-N	302.374	0.874	0	1	DCAF	
Nc1nc(-c2cn[nH]n2)c2nnn(Cc3ccccc3F)c2n1	40877183	WCWZDKZUOSZJPV-UHFFFAOYSA-N	311.284	0.776	0	1	DCAF	
CC[C@H](CO)N1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1=O	84534300	XAUSBLFCZSZWGX-KFWWJZLASA-N	302.374	0.874	0	1	DCAF	
O=C(O)[C@H]1[C@H](c2nc3cc4c(cc3[nH]2)OCCO4)[C@H]1C(=O)O	587971079	SDTOAAZRSYXVKZ-RTCCRHLQSA-N	304.258	0.833	0	1	DCAF	
O=C(S[C@]12CC[C@@H](O)[C@H]1C(=O)NC2=O)c1ccc(O)cc1	1772579354	NVPUUGMGKVACBE-ISTVAULSSA-N	307.327	0.432	0	1	DCAF	
CN1CCN(c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)CC1=O	205255721	ICPJNKZRRSUMIH-UHFFFAOYSA-N	311.349	0.637	0	1	DCAF	
Nc1nc(NC2CC2)c2ncn([C@H]3C[C@H](O)[C@@H](CO)S3)c2n1	3801389	NOZHCNBZSZHKPW-DJLDLDEBSA-N	322.394	0.340	0	1	DCAF	
CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@H]2O1	2356384212	DYCIZZDPDIMVJT-CNBXADPUSA-N	312.410	0.331	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1C=C(C(=O)O)C[C@H](O)[C@H]1O	2356655777	LKLFKFQUYFROPV-GZBFAFLISA-N	320.297	0.454	0	1	DCAF	
C/C(=C/C=C/[C@H](C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	71757997	VZFRNCSOCOPNDB-KZHPVOMGSA-N	311.334	0.973	0	1	DCAF	in-vitro
COc1ccc(-n2nc3c(=O)[nH]c4ncccc4n3c2=O)cc1	40916242	GBTIKVGSZHUAOZ-UHFFFAOYSA-N	309.285	0.730	0	1	DCAF	
Cc1ccc(-c2nc(C(=O)NCC(=O)OCCN)co2)cc1	82072100	PJZCVDADULVFEC-UHFFFAOYSA-N	303.318	0.882	0	1	DCAF	
CC(C)n1cnc2c(NC(=N)N)nc(OC[C@H]3CCCN3)nc21	95589972	KGKVLKDXPJRNHF-SECBINFHSA-N	318.385	0.843	0	1	DCAF	
CCSC[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O	261180029	VWBWUCDQZUSUQC-JJMKBETCSA-N	309.395	0.028	0	1	DCAF	
Nc1nc(O)c2nc([C@@]3(N)C[C@H]3c3ccccc3F)[nH]c2n1	587157891	VHOSTITUAGHSDO-JKYUHCHBSA-N	300.297	1.121	0	1	DCAF	
CNS(=O)(=O)c1cc(-c2nc3cc(CO)ccc3[nH]2)n(C)c1	586947068	JYWVDXSGVKPHFC-UHFFFAOYSA-N	320.374	0.969	0	1	DCAF	
N=C(N)NCCCOc1ccc2c(c1)CCN(CC(=O)O)C2=O	13763491	DFUWGSNPQCIULM-UHFFFAOYSA-N	320.349	0.021	0	1	DCAF	
CN1C[C@@]2(O)OCc3cc4c(cc3[C@]23C=C[C@H](O)C[C@H]13)OCO4	169662131	SJLHMPKOJFHXQA-GNCDUGFZSA-N	317.341	0.507	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)O)cn2C	3913607	QSHGPEBSXTVNLL-UHFFFAOYSA-N	310.331	0.487	0	1	DCAF	
O[C@H]1[C@H](O)CO[C@@H](Oc2ccc(S)c3ccccc23)[C@@H]1O	28825521	BJADIIDEUSVMCV-KAOXEZKKSA-N	308.355	0.946	0	1	DCAF	
CCCN[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21	26501756	SGNMDWWVUFZKHH-MRVPVSSYSA-N	324.449	0.614	0	1	DCAF	
NC(=O)c1ncn2c(=O)n(-c3cccc4ccccc34)nnc12	26156606	UINODRPFSHDQGS-UHFFFAOYSA-N	306.285	0.527	0	1	DCAF	
Cc1cccc(C(=O)O)c1N(Cn1cccn1)C(=O)C(=O)O	2356816915	DFJUHFNLKWOTIZ-UHFFFAOYSA-N	303.274	0.965	0	1	DCAF	
OC[C@H]1O[C@@H](n2c(=S)[nH]c3ccc(Cl)cc32)[C@H](O)[C@@H]1O	33493960	RTZVBAJPBQINLL-GWOFURMSSA-N	316.766	0.964	0	1	DCAF	
C[C@H]1COc2cccc(N3CCC[C@@H]3CO)c2S(=O)(=O)N1	95604582	ICNFFXZSOQOAPP-WDEREUQCSA-N	312.391	0.707	0	3	DCAF	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)NC1CCC1	95903586	XFXJILUOKJEPJR-ZNMIVQPWSA-N	324.421	0.870	0	1	DCAF	
O=C(C[C@@H]1CC[C@@H]2NC[C@@H](O)COC[C@H]2O1)Nc1ccccc1	95884992	HNHNYLHUAPMXTJ-FXUDXRNXSA-N	320.389	0.912	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2cc(C(=O)O)c(F)cc2[nH]1	586923357	SBMSSOXJJFLKQG-LURJTMIESA-N	303.186	0.578	0	1	DCAF	
COC(=O)Cn1cc([C@@H]2NCCc3c(C(=O)O)cccc32)nn1	963128045	ZHBYJERGWYROLU-CQSZACIVSA-N	316.317	0.384	0	1	DCAF	
CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cc[nH]n1	13645218	PSVDWAXSANVRSO-SCUASFONSA-N	308.382	0.859	0	1	DCAF	
CN[C@](N)(C(=O)CCCC(=O)O)[C@@H](C)CC1C=CC(N)C=C1	19319540	IYJXSJJCXYNKBU-ITDKRANNSA-N	309.410	0.781	0	1	DCAF	biogenic,in-vitro
CNC(=O)[C@@H](C1CC1)N1CCC[C@@H]1C(=O)NCc1ccccn1	2356290508	VKLISHXZNQJQBS-HUUCEWRRSA-N	316.405	0.687	0	1	DCAF	
NC(=O)CC[C@H](NC(=O)/C=C/C=C\c1ccc(N)cc1)C(=O)O	212312706	HWKHSHSDOKWYMG-SZRHRDPSSA-N	317.345	0.673	0	1	DCAF	
O=c1nc(NCc2ccco2)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1	84713316	IPAHXSYYUYRPBD-DMDPSCGWSA-N	307.306	0.089	0	1	DCAF	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2c(S)nc(S)nc2[nH]1	587970653	MDHRWUVMEADECG-JWLKCBQTSA-N	312.332	0.429	0	1	DCAF	
CN1CCN(c2ccc3nc(C[C@@H](O)CC(=O)O)[nH]c3c2)CC1	586890410	OGFNWTZHQIJQMU-GFCCVEGCSA-N	318.377	0.693	0	1	DCAF	
N[C@H](Cc1c(-c2ccc(Br)o2)o[nH]c1=O)C(=O)O	13780074	CVNYHDJGQSKJMX-RXMQYKEDSA-N	317.095	0.945	0	1	DCAF	
Nc1ncc(-c2nc(N3CCOCC3)c3ncccc3n2)cn1	103255548	NNPNFQBRMCHWBW-UHFFFAOYSA-N	309.333	0.901	0	1	DCAF	
CO[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@H](C)O2)[C@@H](C)O1	2356503477	JCQJSMVHRGGBCY-YAAFGFCESA-N	320.382	0.679	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@H]1[C@H](O)C[C@@]2(O)C[C@H]1OC2=O	2356556832	PZLNXMHSYFPCAE-UNIGVISCSA-N	320.297	0.128	0	1	DCAF	
O=C(CN1CCOCC1)N1[C@@H](CO)[C@@H]2c3ccccc3NC[C@@H]21	95894787	GVKYFIVCVCOVFC-YQQAZPJKSA-N	317.389	0.100	0	1	DCAF	
O=C(O)[C@@H]1NC[C@@H]2CCc3nc4nc(O)nc(O)c4cc3[C@H]21	587555010	LMMPOOHBPJEVFY-URUOUCFMSA-N	302.290	0.138	0	1	DCAF	
CO/C=C1/Nn2c(nc(CSCC(=O)O)cc2=O)S1	957871387	CAVZRBPRPUJUFI-CLTKARDFSA-N	301.349	0.656	0	1	DCAF	
O=C(N[C@@H]1[C@H](c2cccnc2)C[C@H](O)[C@H]1O)C1CCOCC1	2356315792	SJELNCGKMIBXFI-BYNSBNAKSA-N	306.362	0.202	0	1	DCAF	
O=C(C[C@H]1CNCC[C@@H]1O)Cn1cnc2ccccc2c1=O	2356428686	UIHLDYLKWIWXAH-NHYWBVRUSA-N	301.346	0.326	0	1	DCAF	
COC(=O)[C@H]1c2c(oc3cc(CO)cc(O)c3c2=O)CC[C@@H]1O	2356388640	MKTAQUYGAHEXED-ISVAXAHUSA-N	320.297	0.555	0	1	DCAF	
CC(C)=CC[C@H](O)C(C)=CCC[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	2356783120	KVQNAYKJHQZVPK-QXKUPLGCSA-N	300.395	0.912	0	1	DCAF	
CS[C@H]1NC(=O)[C@@](Cc2ccc(O)cc2)(SC)NC1=O	14443950	ALVTZOKFXMRGEB-DGCLKSJQSA-N	312.416	0.929	0	1	DCAF	biogenic
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)[C@H](O)[C@H](OC(C)=O)[C@]3(C)C[C@@H]12	14820220	IZSZHIWOGGFJCR-XXPKGWJOSA-N	324.373	0.804	0	1	DCAF	biogenic
Cn1cccc1C(=O)NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O	299812891	KMIXNGXFOCHOTL-GCDYTGCUSA-N	311.341	0.723	0	1	DCAF	
O=C(O)CNCCNCc1nc2cc3c(cc2[nH]1)OCCCO3	587229525	YJZGCOIFCPHFNR-UHFFFAOYSA-N	320.349	0.488	0	1	DCAF	
COc1ccc(-n2nc3c(=O)[nH]c4c(N)cccc4n3c2=O)cc1	13580753	JNPIRTYGCDDOMI-UHFFFAOYSA-N	323.312	0.918	0	1	DCAF	
O=C(CCc1ccccc1)NN1C(=O)[C@@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O	18140585	ZMAIAPDASAPKTK-CUFDPUGPSA-N	312.325	0.589	0	1	DCAF	
O=C1N(Cc2ccccn2)C[C@@H]2CN(Cc3ncc[nH]3)CCN12	2356380794	RCQDLJLFGRQLDN-AWEZNQCLSA-N	312.377	0.927	0	1	DCAF	
Cn1c(=O)[nH]c2cc(C(=O)NCCN3CCCC3)ccc2c1=O	28641157	ALWSCDXXTCRBAB-UHFFFAOYSA-N	316.361	0.052	0	1	DCAF	
NC1CN(c2cc3c(cc2F)c(=O)n(O)c(=O)n3C2CC2)C1	28373010	RXNAVDMPZQUBEV-UHFFFAOYSA-N	306.297	0.022	0	1	DCAF	
O=C([C@H]1C[C@@H]2CN(c3ncc(F)cn3)C[C@H]1O2)N1CCOCC1	96100681	BGUAEIYRQGLIIQ-FRRDWIJNSA-N	322.340	0.068	0	1	DCAF	
CO[C@@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1	238766725	JCQJSMVHRGGBCY-VHZVTWCJSA-N	320.382	0.679	0	1	DCAF	
CCOC(=O)C1=C(C)N(NC(N)=O)[C@@]2(O)CCCC(=O)[C@@]12C	1620905	XYXQRAFHHCMRIC-UONOGXRCSA-N	311.338	0.170	0	1	DCAF	
CCO[C@H](C(=O)O)N1OC[C@H](NC(=O)c2ccccc2)C1=O	29236864	VGOYAISRUBTXME-GXFFZTMASA-N	308.290	0.006	0	1	DCAF	
OC[C@H]1O[C@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	27845917	IALLUPYYCOTCMB-OTTBBPIQSA-N	312.387	0.233	0	1	DCAF	
COC(=O)[C@]1(O)C(Cl)=C[C@@H]2Oc3cccc(O)c3C(=O)[C@H]21	28637938	JYCCBDSKURVFFQ-PSEJXSGSSA-N	310.689	0.993	0	1	DCAF	
O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NC(=O)N1CCSCC1	28820189	PQDYUVRGMVPVMH-XFWSIPNHSA-N	314.363	0.150	0	1	DCAF	
C[C@H](NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc2ccccc2c1	40918637	RFLHZHOTKRVJMA-WUWGZROLSA-N	317.385	0.972	0	1	DCAF	
COc1ccncc1-c1cc(N2CCN(C)CC2)nc(N)n1	40955178	AHFXPIPYJSEMLQ-UHFFFAOYSA-N	300.366	0.881	0	1	DCAF	
Cc1[nH]c2c(C(=O)O)cccc2c1C(=O)N1CCNC(=O)C1	587639403	UTSPKMGCSXPYGG-UHFFFAOYSA-N	301.302	0.747	0	1	DCAF	
CCN(CC)CCCNC(=O)Cn1ncn2cccc2c1=O	5135795	AUABABGHDVXRNT-UHFFFAOYSA-N	305.382	0.344	0	3	DCAF	
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccccc1	169353629	HLRHJZJMKXFFTI-VXGBXAGGSA-N	303.318	0.529	0	1	DCAF	
CS[C@@]1(CO)C(=O)N2c3c(O)cccc3C[C@H]2C(=O)N1C	206487499	HLTTVBPDCRSKFJ-XPTSAGLGSA-N	308.359	0.174	0	1	DCAF	
Cc1ccc(OCc2nc(N3CCN(C)CC3)[nH]c(=N)n2)cc1	1857616386	KNFUPQYGUNLNSF-UHFFFAOYSA-N	314.393	0.923	0	1	DCAF	
O[C@@H]1[C@@H](NCc2cccnc2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356296965	PBOPPXGSYVHALB-KHMAMNHCSA-N	302.334	0.094	0	1	DCAF	
CC1=CC[C@](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)(C(C)C)CC1	2356349218	XPGTUBASZXRFTI-ZTYXSZCMSA-N	316.394	0.328	0	1	DCAF	
CC(C)(C)/C=C/c1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	28250515	FXSWFQQUZOVBRM-MRPUBWEVSA-N	310.350	0.237	0	1	DCAF	
CCCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(CC3CC3)C2)C1=O	2356759047	DTAKXTSZHBLMRY-UONOGXRCSA-N	321.421	0.055	0	1	DCAF	
Cc1ncnc2c1c1ccccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	96915944	RVVGBATUECCPND-XKVFNRALSA-N	315.329	0.504	0	1	DCAF	
CCc1noc(CCC(=O)N[C@@H]2CC[C@@H](n3ccnc3)[C@@H]2O)n1	299850756	MLMCIPPRRRLQBW-UEKVPHQBSA-N	319.365	0.642	0	1	DCAF	
CCNc1ncnc2c1CN([C@H]1CCCNCC1)C(=O)CN2C	299852933	ZPGLKQXMIWVXEY-LBPRGKRZSA-N	318.425	0.829	0	1	DCAF	
C[C@@H](Oc1ccccc1)C(=O)NCc1nc2c[nH]c(=N)[nH]c-2n1	587223260	BFDIDGGBLGPFKX-SECBINFHSA-N	312.333	0.801	0	1	DCAF	
COC(=O)[C@@H]1CNCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587441962	WFZFLQSSQZGJJW-PEBVRCNWSA-N	317.341	0.964	0	1	DCAF	
C[C@]1([C@@H](O)CO)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962728265	DKTYUMKPWCKQCQ-MDZLAQPJSA-N	303.280	0.901	0	1	DCAF	
CN1CCN(C[C@H](O)CN2CCc3ccccc3C2)C(=O)C1	209713857	SVZKIGMIDKRMFU-MRXNPFEDSA-N	303.406	0.180	0	1	DCAF	
CN1CCc2c(sc(NC(=O)C3=COCCO3)c2C(N)=O)C1	6440621	XVAIJYCARONHQB-UHFFFAOYSA-N	323.374	0.662	0	1	DCAF	
Cc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2OCCO)c1	103189057	VKJDTXJSLRSFEW-UHFFFAOYSA-N	308.359	0.726	0	1	DCAF	
COC(=O)CC[P@](=O)(O)[C@@H](NC(=O)CN)c1ccccc1	26842070	UQYZYXKCKUECRL-CYBMUJFWSA-N	314.278	0.594	0	1	DCAF	
CC[C@@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356534952	UKJVKWLSTKFOIF-CZYNCPRBSA-N	312.318	0.047	0	1	DCAF	
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@H](CO)S1	36272235	PHDLAANJDCSOQS-HCWXCVPCSA-N	301.759	0.419	0	1	DCAF	
N[C@H]1N[C@@H](N)[C@@H]2C[C@@H](CN3CC[C@@H]4CCCC[C@@H]43)CC[C@H]2N1	33821540	HDQIGGQUKAQTGU-QURQKCQSSA-N	307.486	0.756	0	1	DCAF	in-vitro
CC[C@@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1	95590040	OJNJHTYAWHGSHZ-MRVPVSSYSA-N	306.374	0.829	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(F)c(Br)c2[nH]1	586893578	VTHYUDXICXWZFJ-YUMQZZPRSA-N	319.086	0.943	0	1	DCAF	
O=P(O)(O)C(O)(Cc1cccc(Cl)c1)P(=O)(O)O	13673740	JYWTZZZAMLTZOW-UHFFFAOYSA-N	316.570	0.884	0	1	DCAF	
Cc1cc(C)c(CCP(=O)(O)O)c(C[C@@H](N)C(=O)O)c1	13901612	RLGNPSDNEVWSBE-GFCCVEGCSA-N	301.279	0.978	0	1	DCAF	
N[C@@H]1N[C@H](N)[C@@H]2C[C@@H](CN3CC[C@@H]4CCCC[C@@H]43)CC[C@@H]2N1	19331230	HDQIGGQUKAQTGU-ZUKRZWFUSA-N	307.486	0.756	0	1	DCAF	in-vitro
C[C@@H]1C[C@H]2OC(=O)[C@@H](CN(C)C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1CC[C@H]2O	169322695	OZFLKTIJJKBXNA-MURLCDDQSA-N	311.422	0.884	0	1	DCAF	
N#CN1CC[C@@H](NC(=O)c2ccc(N3CCOCC3)nc2)C1	1857581125	WKUXQKGWJPVLSS-CYBMUJFWSA-N	301.350	0.203	0	1	DCAF	
N[C@@H](Cc1nc2ccccc2nc1CP(=O)(O)O)C(=O)O	1533935	QKDTVZWQNXQUSK-ZETCQYMHSA-N	311.234	0.262	0	1	DCAF	
Cc1cn(Cc2ccc(CCCC(N)=O)cc2)c(=O)[nH]c1=O	40421427	AWQCKQBMUGFFOR-UHFFFAOYSA-N	301.346	0.701	0	1	DCAF	
CN1C(=O)[C@@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1	95099415	WZPIYCQCEDMSNH-CUSZFKRNSA-N	313.353	0.809	0	1	DCAF	biogenic,in-vitro
Nc1ccc(-c2ccc3nc([C@H](O)[C@H](O)CO)[nH]c3c2)cc1N	586889343	KRRMIJKQMIEDPS-HUUCEWRRSA-N	314.345	0.781	0	1	DCAF	
CN(C)S(=O)(=O)CCc1nc2cc(F)cc(C(=O)O)c2[nH]1	586931617	GWEHCOHXITXXBK-UHFFFAOYSA-N	315.326	0.834	0	1	DCAF	
COc1cc(C=CC(=O)O[C@@H](CC(=O)O)C(=O)O)ccc1O	2356588283	NZLXTWAEDURRNL-NSHDSACASA-N	310.258	0.885	0	1	DCAF	
CNS(=O)(=O)NCc1nc2ccc(Br)cc2[nH]1	586942630	NYYOHMDCICDAAX-UHFFFAOYSA-N	319.184	0.879	0	1	DCAF	
Cc1c(Br)cnc2[nH]c([C@@H](O)[C@@H](O)C(=O)O)nc12	586887737	IZKPPWVSDPJJPG-NKWVEPMBSA-N	316.111	0.508	0	1	DCAF	
Nc1nc2c(ncn2CCCCCP(=O)(O)O)c(=O)[nH]1	13735754	ZQMIYPAADORARG-UHFFFAOYSA-N	301.243	0.050	0	1	DCAF	
COc1ccc(NC(C)=O)cc1CNC(=O)CN1CCOCC1	19229528	SYBCUOXUTNMRLI-UHFFFAOYSA-N	321.377	0.602	0	3	DCAF	
C[C@@H]1C[C@H]2OC(=O)[C@@H](CN(C)C)[C@H]2[C@H](O)[C@]2(C)[C@@H](O)CC[C@@H]12	169322698	OZFLKTIJJKBXNA-UFQYGGGTSA-N	311.422	0.884	0	1	DCAF	
O[C@H]1CO[C@@H](O)[C@@H](c2nc3ncncc3n2-c2ccccc2)C1	1857610708	FQIOCRAOVRBUBS-XHBSWPGZSA-N	312.329	0.999	0	1	DCAF	
CS(=O)(=O)c1n[nH]c(-c2csc(-n3ccccc3=O)n2)n1	1857638526	TXYPWYMQZGIUHC-UHFFFAOYSA-N	323.359	0.483	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NC2CCC(F)(F)CC2)[C@H]1O)C1CC1	2356287750	PLDODJQHYFEKDE-RWMBFGLXSA-N	318.364	0.808	0	1	DCAF	
C[n+]1ccn(C[C@](C)(O)c2ccc(NS(C)(=O)=O)cc2)c1	26380369	BTXIWRWKWXTGLP-AWEZNQCLSA-N	310.399	0.592	0	1	DCAF	
CS(=O)(=O)N1CCOc2ccc(C3=NNC(=O)CC3)cc21	27213280	NRSUTOOICJSLBE-UHFFFAOYSA-N	309.347	0.459	0	1	DCAF	
COc1cc2nc(N3CCC[C@H](N)C3)nc(N)c2cc1OC	420119786	NZORUWSOGKMFNY-VIFPVBQESA-N	303.366	1.157	0	1	DCAF	
COc1ncnc2c1cnn2Cc1cn(CCCCO)nn1	1655123	FAELBTLRRBUTOE-UHFFFAOYSA-N	303.326	0.247	0	1	DCAF	
Cn1cnnc1SCN1C(=O)c2ccccc2S1(=O)=O	29477203	OJJCDCHQZPCTHN-UHFFFAOYSA-N	310.360	0.709	0	1	DCAF	
N[C@@H]1C[C@H](O)[C@@H](CO)[C@@H]1Cc1ccnc(-c2cccnc2)n1	2356616632	AEWNROMXVSCIBM-XQLPTFJDSA-N	300.362	0.398	0	1	DCAF	
CC(C)NC[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1N(C)CCc1ccccn1	2356825051	HBJCPBRXVRSYOU-HZMVEIRTSA-N	323.437	0.043	0	1	DCAF	
CCc1nc(C(=O)NCC(=O)N[C@H]2CCCCNC2=O)cs1	82071996	NKDAXDCXNFTQGE-VIFPVBQESA-N	324.406	0.220	0	1	DCAF	
O=C(O)CSc1ccc(C(=O)N[C@H]2CCCCNC2=O)cn1	45298398	PRJMXHXQDULZIP-JTQLQIEISA-N	323.374	0.657	0	1	DCAF	
C[C@@]1([C@@H](O)CO)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963229863	QIYHOYLYJNYMSP-IJEWVQPXSA-N	302.330	0.402	0	1	DCAF	
CCS(=O)(=O)NN(C)S(=O)(=O)c1ccc(OC)cc1	26273088	SSKGHSOGJSNQJQ-UHFFFAOYSA-N	308.381	0.170	0	1	DCAF	
O=[P@]1(O)OC[C@H]2O[C@H](n3nnc4ccccc43)[C@@H](O)[C@@H]2O1	27519792	HCHQPDVYSBFMNE-YTWAJWBKSA-N	313.206	0.205	0	1	DCAF	
CNC(=O)OCc1nc2n(c1COC(=O)NC)CCS2	27184911	ZNCKADQUWDFRRS-UHFFFAOYSA-N	300.340	0.701	0	1	DCAF	
C[C@H]1CN(CCN2C[C@@H](C)N(C=O)C[C@@H]2C)[C@H](C)CN1C=O	23480248	GCZCLZLARXQADG-SYMSYNOKSA-N	310.442	0.088	0	3	DCAF	
OC[C@@H]1O[C@H](SCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	27766927	XIEHARDFMWBINW-AIEDFZFUSA-N	314.403	0.152	0	1	DCAF	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1nncs1	195449249	SVMRWIPMKGVEKH-XFFJFQIUSA-N	304.331	0.284	0	1	DCAF	
OC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	40737898	IALLUPYYCOTCMB-MRJKAUTNSA-N	312.387	0.233	0	1	DCAF	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCC1CC1	95904464	QYALOBJTBZUGNB-MELADBBJSA-N	310.394	0.337	0	1	DCAF	
NS(=O)(=O)c1c(F)c(F)c(SCCO)c(F)c1F	95591208	DKTDBVHOWVECPE-UHFFFAOYSA-N	305.274	0.975	0	1	DCAF	
CCOC(=O)[C@H](Cc1ccc2c(O)nc(O)nc2n1)C(C)=O	587560159	WYFKFAYZIINKFA-SNVBAGLBSA-N	305.290	0.747	0	1	DCAF	
CC(C)CS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)N(C)C)[C@H](C1)O2	1857577168	VBHFMWHMKNNYQU-SRVKXCTJSA-N	304.412	0.150	0	1	DCAF	
O=P(O)(O)C(Nc1ccnc(Cl)c1)P(=O)(O)O	103222334	UCQDHQIUBNFHSN-UHFFFAOYSA-N	302.547	0.786	0	1	DCAF	
C[C@@H](CCNC(=O)[C@H](N)Cc1ccccc1)P(=O)(O)O	66074170	BLIYFSSEJIFXAP-CMPLNLGQSA-N	300.295	0.629	0	1	DCAF	
COC[C@H](OC(C)=O)[C@H](OC)[C@H](OC)[C@@H](COC(C)=O)OC	2356528983	OVCJDQPBVXUBBF-RQJABVFESA-N	322.354	0.173	0	1	DCAF	
N[C@@H]1C[C@H](O)[C@H](CO)[C@H]1Cc1ccnc(-c2cccnc2)n1	2356616631	AEWNROMXVSCIBM-TUVASFSCSA-N	300.362	0.398	0	1	DCAF	
COC(=O)[C@H]1CC2=C(CN1C(=O)CCC(=O)O)N(C(C)C)[CH]N2	2356858701	QZDGXQRYCUQCJF-LLVKDONJSA-N	324.357	0.270	0	1	DCAF	
COCCN1C[C@@H]2[C@@H](C1)[C@H](OC)CCN2Cc1cnn(C)c1	299841869	APBKAMNBLGXBFT-BZUAXINKSA-N	308.426	0.588	0	1	DCAF	
O=C1C[C@H]2[C@H](CCN2C(=O)c2ccc[nH]2)N1CCN1CCCC1	299843589	UQKFSIQDNMFPPC-GJZGRUSLSA-N	316.405	0.926	0	1	DCAF	
COC[C@H](C)Nc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C	299883224	QYJNOXHDUBDXIT-WCQYABFASA-N	307.398	0.947	0	1	DCAF	
O=C(O)[C@H]1C(c2nc3cc4nc(O)[nH]c4cc3[nH]2)[C@@H]1C(=O)O	587971143	USEMLZUQEGPIIG-IUCAKERBSA-N	302.246	0.644	0	1	DCAF	
CN1CC[C@](O)(C(=O)NCc2cc(F)cc(Cl)c2)C1=O	147110413	ZXCLMJIJBABXKB-ZDUSSCGKSA-N	300.717	0.689	0	1	DCAF	
CC(C)N(CCCCCO)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1	13862535	SDBSHOSAZVYBRD-NWDGAFQWSA-N	301.387	0.323	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@H]2O)nn1C	2356312301	NQOMVCXIFJAPMQ-ZGKBOVNRSA-N	316.361	0.131	0	1	DCAF	
CO[C@@H]1c2cc3c(cc2[C@@]24CCN1[C@@H]2CC[C@H](O)[C@H]4O)OCO3	2356561382	BETMCQJBPVKOLI-JCGSOOFXSA-N	319.357	0.902	0	1	DCAF	
CC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)C3CCCCC3)CCN2C1=O	2356608980	YAMFWSBFLNSAPP-RDBSUJKOSA-N	321.421	0.951	0	1	DCAF	
O=C(C[C@@]1(C(=O)O)CCC=C(CO)[C@H]1O)c1cc(O)ccc1O	2356740411	GUVHIYQXEZUQDO-ZBFHGGJFSA-N	322.313	0.815	0	1	DCAF	
CCCSC[C@@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@H]1O	34803636	SMSLFFRQRVMFGA-SKZLGDCLSA-N	323.422	0.418	0	1	DCAF	
CC(C)=CCOc1ccc(C[C@@H]2NC(=O)[C@@H](CO)NC2=O)cc1	13430287	KRLKPTMEUFJHKD-LSDHHAIUSA-N	318.373	0.550	0	1	DCAF	biogenic,in-vitro
O=C(NCc1ccncc1)[C@@H]1CCCN1C(=O)[C@H]1CCCN1	198838411	KOKKBCLXJFOIFB-KGLIPLIRSA-N	302.378	0.441	0	3	DCAF	
CCCCc1nc(Cl)c(C(=O)N[C@@H](CO)C(=O)OC)n1C	473131313	OMVSHPJAGVTNQB-QMMMGPOBSA-N	317.773	0.680	0	1	DCAF	
COc1cc2c3c(c1)O[C@@]1(C=C(CO)OCC1=O)[C@@H](C2)C3=O	587452041	CRMLJKBJKDXHSK-ZBEGNZNMSA-N	302.282	0.657	0	1	DCAF	
COc1cccc2cc3c(nc12)[C@@](CO)(C[C@H](O)CO)NCC3	963061788	XZUIWLGRXHBACL-GUYCJALGSA-N	318.373	0.320	0	1	DCAF	
C/C(=C\C=C\[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	4521465	VZFRNCSOCOPNDB-JIUSADRUSA-N	311.334	0.973	0	1	DCAF	in-vivo
CN1C(=O)c2ccc(Br)cc2[C@]2(CC(=O)N2)C1=O	16470	PKKKVZOAHREQOO-GFCCVEGCSA-N	309.119	0.777	0	1	DCAF	
O=c1[nH]cnc2cc3nc(NCCN4CCOCC4)[nH]c3cc12	58649958	IQPSZZDLHUVVGO-UHFFFAOYSA-N	314.349	0.544	0	1	DCAF	in-vitro
N=C1NC(=O)C(=C2CCNC(=O)c3[nH]c(Br)cc32)N1	2356404924	ATBAETXFFCOZOY-UHFFFAOYSA-N	324.138	0.276	0	1	DCAF	
COC(=O)CC(=O)Nc1cccc2c(=O)cc(C(=O)O)oc12	96271907	LAYJYCGUQOCKGQ-UHFFFAOYSA-N	305.242	0.993	0	1	DCAF	
CC(=O)N[C@@H]1C=C[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO	95906869	YUPASXVMZIVORB-ARFHVFGLSA-N	324.421	0.894	0	1	DCAF	
O=C1c2ccccc2S(=O)(=O)[C@H]2C=C(c3nnn[nH]3)C=C[C@@H]12	169339059	UKDNZOMHGBGVQB-PWSUYJOCSA-N	314.326	0.808	0	1	DCAF	
O=P(O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O	6536597	BNMYZGAZFGNKTH-UHFFFAOYSA-N	302.547	0.786	0	1	DCAF	in-vivo
C[C@@H]1CN([C@H]2C[C@H](O)[C@@H](COP(=O)=O)S2)C(=O)NC1=N	58633141	KMWLOPTUNJILSZ-ULAWRXDQSA-N	321.295	0.922	0	1	DCAF	in-vitro
C[C@H]1CN(CCN2C[C@@H](C)N(C=O)C[C@@H]2C)[C@@H](C)CN1C=O	23480249	GCZCLZLARXQADG-YHUYYLMFSA-N	310.442	0.088	0	3	DCAF	
CCC(=O)N[C@@H]1[C@@H]([C@H]2COC(C)(C)O2)O[C@@H]2OC(C)(C)O[C@@H]21	40413244	PTKXVGITVMMFDT-JOLIMNQDSA-N	315.366	0.909	0	1	DCAF	
CN1CCc2cnn(C)c2[C@]12[C@H]1[C@H]3C[C@@H]4[C@@H]1[C@]1(C(=O)O)[C@@H]2[C@H]3[C@@H]41	963954218	IIPXUTWFRAXLNV-KRAHHHIVSA-N	311.385	0.946	0	1	DCAF	
CC(C)CC[C@@H](N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)O	13599904	AXVDQOXRBHQTCS-TUAOUCFPSA-N	314.382	0.930	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NC2CCC(F)(F)CC2)[C@@H]1O)C1CC1	2356287748	PLDODJQHYFEKDE-AVGNSLFASA-N	318.364	0.808	0	1	DCAF	
NCCCC[C@@H](N)C(=O)N1CC[C@@H](OC(=O)c2ccccc2)C1	27557485	AFEZJQWQIKOSCC-HUUCEWRRSA-N	319.405	0.901	0	1	DCAF	
CN1c2nc(-c3ccccc3)cnc2C(NN)=NS1(=O)=O	27429417	OOCLMYCRFYBPDF-UHFFFAOYSA-N	304.335	0.048	0	1	DCAF	
COC(=O)C1=C(C(=O)OC)[C@H]2C=C(C(C)C)[C@H]1C(=O)[C@@]2(C)O	199741139	DRWCWWCGEHGXSE-LYGAQUJYSA-N	308.330	0.791	0	3	DCAF	
Cn1nc(-c2nc3ccc(S(N)(=O)=O)cc3[nH]2)c(F)c1O	587156185	YKKPCLTULSQCES-UHFFFAOYSA-N	311.298	0.456	0	1	DCAF	
COCC(=O)NCC1(COc2ccccc2)C[C@@H](O)[C@H](O)C1	2356320205	MTHNWXYFPRYECY-ZIAGYGMSSA-N	309.362	0.330	0	1	DCAF	
CC(=O)Nc1ccc(OC(=O)CNC(=O)[C@@H]2CCCN2)cc1	28126807	BAHIMPBTBRFMTR-ZDUSSCGKSA-N	305.334	0.419	0	1	DCAF	
CC(=O)O[C@H]1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)[C@@H]1O)[C@@H]34	66075907	RWHNFNHPUXWHRP-CIUQCDBWSA-N	322.405	0.384	0	1	DCAF	
CSCCNC(=O)[C@]1(C)CCN1C(=O)c1cc(C)n(C)n1	61930551	VGNNBHDKBWHXNX-AWEZNQCLSA-N	310.423	0.812	0	3	DCAF	
Nc1nc(OC(CF)CF)nc2c1c(=O)ccn2CCO	84758655	AQQVTKDVUXNGDA-UHFFFAOYSA-N	300.265	0.052	0	1	DCAF	
COC(=O)[C@@H]1Cc2nc3nc(O)nc(O)c3cc2[C@@H]1C(=O)OC	587558648	BKONXKNFFLNOMN-MUWHJKNJSA-N	319.273	0.038	0	1	DCAF	
O=C(O)[C@@H]1NC[C@@H]2c3nc4nc(O)nc(O)c4cc3CC[C@@H]12	587556024	SJFVKHRHGJPWFF-KDILMLJESA-N	302.290	0.138	0	1	DCAF	
COCCN1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1	117375709	DYBBOUMPDJICSQ-UHFFFAOYSA-N	317.389	0.852	0	1	DCAF	
NC(=O)c1cc(N2C[C@@H]3CCNC[C@@H]32)cnc1Br	35080312	USBWZALTSNTXBS-XVKPBYJWSA-N	311.183	0.741	0	1	DCAF	
CS(=O)(=O)Nc1ccc2c(c1)O[C@H](CNCCCO)CC2	13775944	FONSKAIHCFLVMC-ZDUSSCGKSA-N	314.407	0.724	0	1	DCAF	
CCOC(=O)c1cnc(N(C)N2C(=O)C=C(C)C2=O)nc1CC	13818236	WOFXOVURLZJMHK-UHFFFAOYSA-N	318.333	0.882	0	1	DCAF	
O=C1c2ccccc2S(=O)(=O)[C@H]2C=C(c3nnn[nH]3)C=C[C@H]12	169339063	UKDNZOMHGBGVQB-JQWIXIFHSA-N	314.326	0.808	0	1	DCAF	
CCn1cc(C(=O)O)c(=O)c2ccc(N3CCN(C)CC3)nc21	26822296	VKZNRDPELSYJLL-UHFFFAOYSA-N	316.361	0.866	0	1	DCAF	
C[C@H]([C@H](O)c1ccc(NS(C)(=O)=O)cc1)n1cc[n+](C)c1	26384407	NXIIMUFUVIMWOU-RISCZKNCSA-N	310.399	0.979	0	1	DCAF	
O=C1c2cc3c(cc2[C@@H]2[C@H](O)[C@H](O)C[C@@H]4CCN1[C@@H]42)OCO3	2356593346	IFPUERIWYQEXME-REZZWAPESA-N	303.314	0.469	0	1	DCAF	
O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1C[C@H](O)CN1	95617740	PMCORMXOLUUGHL-ZLKJLUDKSA-N	317.345	0.003	0	1	DCAF	in-man
O=C(O)C(CCCCn1cnc2c1NC=NC[C@@H]2O)C(=O)O	13807742	NPSZSLTWVAUNIG-VIFPVBQESA-N	310.310	0.326	0	1	DCAF	
OCCN(CCO)c1ncnc2c1cnn2-c1ccc(F)cc1	8583027	KNVRCTXAHFOYQU-UHFFFAOYSA-N	317.324	0.746	0	1	DCAF	
CN1CCc2cnn(C)c2[C@]12[C@H]1[C@H]3C[C@@H]4[C@H]1[C@@]1(C(=O)O)[C@@H]2[C@H]3[C@@H]41	963954219	IIPXUTWFRAXLNV-PURITPJYSA-N	311.385	0.946	0	1	DCAF	
CC1=CC[C@@H](C(C)(C)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	14588947	NZNWCYFBFHHMLM-ZAQNNHEOSA-N	316.394	0.328	0	1	DCAF	endogenous,in-man
Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)CN1CCOCC1	169320259	INUUPOORTKCKBF-UHFFFAOYSA-N	301.346	0.989	0	1	DCAF	
O=C1CCN(CCC(=O)Nc2ccc3cn[nH]c3c2)C(=O)N1	209475630	LMCFHQHPVOARPF-UHFFFAOYSA-N	301.306	0.833	0	1	DCAF	
CC(C)(CO)[C@@H](O)C(=O)N/C=C/C(=O)NCCc1ccccc1	1857593442	QUYRIDASXGECAO-GDXASINISA-N	320.389	0.355	0	1	DCAF	
CCCCCN(C(=O)NC(=O)Nn1cnnc1)S(C)(=O)=O	3191204	VLGRFLAWUVYSDJ-UHFFFAOYSA-N	318.359	0.103	0	3	DCAF	
Cc1ccc2c(c1)[n+]([O-])c(NCCN1CCCCC1)n[n+]2[O-]	101104591	QHKFVCITDXYHML-UHFFFAOYSA-N	303.366	0.708	0	1	DCAF	
CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O	2356623059	RPYZLCATMNZSON-XQQFMLRXSA-N	311.426	0.813	0	1	DCAF	
CCCS(=O)(=O)N1CCC(c2nc3c(N)ncnc3[nH]2)CC1	586955849	XJVVRKYAQIWVFW-UHFFFAOYSA-N	324.410	0.854	0	1	DCAF	
NC1=NC(NCC2(CO)CCC2)=C[C@H](OCC2(CO)CCC2)N1	5566653	YCCJVKKFGSNXNQ-ZDUSSCGKSA-N	324.425	0.003	0	1	DCAF	
CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCC3)[C@H](O)[C@@H]2O1	2356294470	PBVCLGWERKETMR-PLPKTUSISA-N	312.410	0.329	0	1	DCAF	
CCCCO[C@H]1C[C@@H](C(=O)NCCO)N(C(=O)c2ccco2)C1	2492931	YSEHXWRCIWMFPI-STQMWFEESA-N	324.377	0.788	0	1	DCAF	
O[C@@H]1[C@H](NCc2cccs2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356446871	IDUKSPLZDXRYDI-KSTCHIGDSA-N	307.375	0.760	0	1	DCAF	
CC(C)NC(=O)Nc1nnc([C@@H]2C[C@H](O)[C@@H](CO)O2)s1	61903405	GTSVMMAZGJFBGE-BIIVOSGPSA-N	302.356	0.251	0	3	DCAF	
Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1-c1cccs1	32138151	XGDYHDVQDBZPGC-IQJOONFLSA-N	309.347	0.195	0	1	DCAF	
NCC(=O)N1[C@H](c2ccccc2C(=O)O)SC[C@H]1C(=O)O	71296347	HWTRQKYXGTVRJH-ONGXEEELSA-N	310.331	0.371	0	1	DCAF	
O=C(C[C@H]1C=C[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCC1CC1	95906200	NHFWYUZGQBBGNT-QLFBSQMISA-N	322.405	0.504	0	1	DCAF	
CC(C)CN1CC2(C1)CN(C(=O)C(C)C)C[C@H]1COCCN12	2356357522	SOYZTYIMFPGBIX-HNNXBMFYSA-N	309.454	0.896	0	1	DCAF	
CCOC(=O)n1cc(F)c(=O)n(C(=O)c2ccccc2)c1=O	28762372	VDRJEASCOQJBKG-UHFFFAOYSA-N	306.249	0.842	0	1	DCAF	
COc1cc(O)c2c(=O)oc(C[C@H](O)[C@H](O)[C@@H](C)O)cc2c1	2356800694	RDDQRBVAMCPJGJ-FDHQVAJDSA-N	310.302	0.152	0	1	DCAF	
Cc1ncc(C)n2nc(CCc3nc(N4CCC4)nn3C)nc12	210633423	DOXQGVHGOXGNLA-UHFFFAOYSA-N	312.381	0.865	0	1	DCAF	
Nc1ncnc2c1ncn2[C@H]1O/C(=C(\F)Cl)[C@@H](O)[C@H]1O	49089270	XGUNXKSUYDVKHT-QSOFCXAPSA-N	301.665	0.037	0	1	DCAF	
O=C(O)C[C@H]1C=C[C@@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1	95675911	IZNXMLLZVKASMZ-JHJVBQTASA-N	306.318	0.967	0	1	DCAF	
Cc1ccc(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1	96286020	CEGZQQJJZTVXGU-NIHBDADESA-N	308.378	0.075	0	1	DCAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n(CCCC2CC2)c1=O	96902794	DQGCNNYBXVOFEU-BFHYXJOUSA-N	324.377	0.149	0	1	DCAF	
CC(C)(CO)[C@H](O)C(=O)N/C=C/C(=O)OCc1ccccc1	211369354	MFPUBRLIWYOEIN-MYSGNRETSA-N	307.346	0.739	0	1	DCAF	
Cc1ncnc2c1c1ccsc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1772583766	IYXJZKSZORHTDI-UORFTKCHSA-N	321.358	0.566	0	1	DCAF	
C[C@H]1[C@@H]2C[C@H]([C@H](S(=O)(=O)N3CCOCC3)C2=O)C1(C)C	100312238	CAGCIDMKRSNJDS-KQXIARHKSA-N	301.408	0.898	0	1	DCAF	
N=C(N)NCCCOc1ccc2c(c1)C(=O)N(CC(=O)O)CC2	26184606	BDNRWQDKTWLRRO-UHFFFAOYSA-N	320.349	0.021	0	1	DCAF	
CC(=O)O[C@@H]1CC(C)=C2C[C@H](O)[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356701081	TXHCRRBMSROPJF-JOJKPGPOSA-N	324.373	0.948	0	1	DCAF	
COC[C@@H](C)Nc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C	299883223	QYJNOXHDUBDXIT-DGCLKSJQSA-N	307.398	0.947	0	1	DCAF	
NCCC(=O)Nc1ccc2nc(N3CCNCC3)nc(O)c2c1	473123818	MNPUWEMPSQZKGR-UHFFFAOYSA-N	316.365	0.032	0	1	DCAF	
COC(=O)c1cc(Cl)c2[nH]c([C@H](O)[C@H](O)C(=O)O)nc2c1	586889494	MCIRGBZGTGUNNV-BDAKNGLRSA-N	314.681	0.482	0	1	DCAF	
CCCCCn1c(=O)c(C)cn([C@@H]2C[C@@H](O)[C@H](CO)O2)c1=O	40719984	NKBLTVLVAKRXHE-AGIUHOORSA-N	312.366	0.149	0	1	DCAF	
Cn1cnnc1CCC(=O)N[C@@H](c1ccccn1)C1CC(O)C1	230615997	XCPWJAAKBCCKOF-ZEPSKSRBSA-N	315.377	0.771	0	1	DCAF	
CO[C@H]1[C@H](C)O[C@@H](Oc2cccc3c2NC(=O)CC3)[C@H](O)[C@@H]1O	238776793	IYMQKDCNKPOJCA-QGCZZPFOSA-N	323.345	0.432	0	1	DCAF	
OC[C@@H]1O[C@H](SCCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	253713813	XIEHARDFMWBINW-XPABHHOTSA-N	314.403	0.152	0	1	DCAF	
CS(=O)(=O)N1CCC[C@H]([C@@H]2NNC(=O)N2c2ccccc2)C1	618016454	KTHAPLONLPVGAX-WCQYABFASA-N	324.406	0.719	0	1	DCAF	
CC(C)[C@@]1(c2nc(N)nc(N)n2)NCCc2ccc(O)cc21	963350203	ADWGZSDLIXUTLJ-OAHLLOKOSA-N	300.366	0.787	0	1	DCAF	
CN1C(=O)CO[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@H]21	2356286408	RGPRGQDOTXPIHF-ZIAGYGMSSA-N	324.402	0.132	0	1	DCAF	
CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)CS(=O)(=O)[C@@H]12	26507700	OBNGIXNPNKMQKJ-ONGXEEELSA-N	317.363	0.214	0	1	DCAF	
COc1ccc2c(c1)CO[C@H](n1cc(F)c(=O)[nH]c1=O)CO2	29129004	JRMZVALEVUXDTH-LBPRGKRZSA-N	308.265	0.792	0	1	DCAF	
NCCCC[C@@H](N)C(=O)NC(Cc1ccc(O)cc1)=C(O)O	100387531	PCEXWUYLXXVSGM-GFCCVEGCSA-N	309.366	0.792	0	1	DCAF	endogenous,in-vitro
O=C1C[C@@H]2OCC[C@]23O[C@@H]2[C@H](C(=O)C[C@@H]4OCC[C@]42O)[C@@H]3C1	2356442764	OLMMLZKKSGZLQH-ZCDUJVAYSA-N	308.330	0.001	0	1	DCAF	
CCN(CC)Cc1cc(CC(C(N)=O)C(N)=O)ccc1OC	4337897	UQXNNIHCBYRQIZ-UHFFFAOYSA-N	307.394	0.666	0	3	DCAF	
COc1ccccc1C(=O)N1CC(=O)N(CC(C)C)C[C@H](O)C1	105849875	HOFZZUFLDOVRAR-ZDUSSCGKSA-N	320.389	0.997	0	1	DCAF	
O=C(C[C@H]1CNCC[C@H]1O)Cn1cnc2ccccc2c1=O	2356428687	UIHLDYLKWIWXAH-XHDPSFHLSA-N	301.346	0.326	0	1	DCAF	
CC(C)c1noc([C@@H]2C[C@H](NC(=O)CCC(=O)O)CN2C)n1	12529946	XOLAVGIXVUWBTP-UWVGGRQHSA-N	310.354	0.919	0	1	DCAF	biogenic
CNC(=O)c1cnc2n1CCN(Cc1cccnc1OC)C2	96198625	FZFWRZUZYCXIAY-UHFFFAOYSA-N	301.350	0.662	0	1	DCAF	
N[C@@H](CNC(=O)Nc1cc(C(=O)O)ccc1Cl)C(=O)O	205173922	RLDPGBIHKCIEJD-ZETCQYMHSA-N	301.686	0.572	0	1	DCAF	
CCOC(=O)C(C)=C1C(=O)O[C@]2(C)[C@@H]3C[C@@H]3[C@](C)(CO)[C@@H]2[C@H]1O	2356491166	DJDKZANFSFUDRP-KTBOHGMGSA-N	324.373	0.807	0	1	DCAF	
Nc1nccc(-c2cc(N3CCS(=O)(=O)CC3)ccc2O)n1	72108462	ZKOQFSUEYNBDLG-UHFFFAOYSA-N	320.374	0.666	0	1	DCAF	
O=c1[nH]c(=O)n([C@@H]2C=C[C@H](O)C2)cc1I	95572005	BJENWHCJDIMOJQ-RITPCOANSA-N	320.086	0.003	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@H]43)[C@H]2C1=O)c1ccccn1	253686376	UOHVZYYJHRCWBD-GCDYTGCUSA-N	309.325	0.780	0	1	DCAF	
CCC(=O)[C@H](C(=O)OC)c1nc2nc(O)nc(O)c2cc1C	587558853	DFTCINGUHVLBGZ-VIFPVBQESA-N	305.290	0.980	0	1	DCAF	
Nc1cccc(-n2cc(CCC(=O)N[C@H]3CCOC3=O)nn2)c1	205254133	FPMBWWVLLUEWGR-ZDUSSCGKSA-N	315.333	0.214	0	1	DCAF	
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCO	28009578	TTYRLZTWJZCYCC-UHFFFAOYSA-N	320.349	0.620	0	1	DCAF	
CO[C@@H]1C=C2[C@H](O)CN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	2356470588	GPNGHAHASCWLMV-ZQOQDGPXSA-N	317.341	0.374	0	1	DCAF	
CCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@H](N)CSCC(C)C	27982947	MEGZWHWALUAWJD-HBNTYKKESA-N	306.428	0.132	0	1	DCAF	
COC(=O)[C@H](CC(=O)O)OC(=O)/C=C/c1ccc(O)c(OC)c1	238734135	FQPIJXGAKOKCQL-FUEXJSSKSA-N	324.285	0.974	0	1	DCAF	
O=C(CCO)N1CC[C@@H]2CN(C(=O)c3ccco3)CCO[C@@H]2C1	96082404	IDUBNQBVCYQBIU-TZMCWYRMSA-N	322.361	0.352	0	1	DCAF	
COC[C@@H]1N(S(=O)(=O)c2cn(C)cn2)C2CCC1(O)CC2	299852459	SJDLCZMGRCZTLA-AKJDGMEZSA-N	315.395	0.113	0	1	DCAF	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2c(O)nc(O)nc2[nH]1	587256740	QEYBFASBQFTPFY-ZCFIWIBFSA-N	309.326	0.366	0	1	DCAF	
O=P(O)(O)C(Nc1cccnc1Cl)P(=O)(O)O	6525312	PPUKEDAGDUKXJE-UHFFFAOYSA-N	302.547	0.786	0	1	DCAF	
CC1(C)O[C@@H]2CO[C@@]3(COC(N)=O)OC(C)(C)O[C@@H]3[C@@H]2O1	28003106	QHGKBTIHLOXSSL-LHGDZMGGSA-N	303.311	0.480	0	1	DCAF	
CN[P@@]1(N)=NP(N2CC2)(N2CC2)=N[P@](N)(NC)=N1	28764978	NDWFWWFLIHIUQI-IAGOWNOFSA-N	311.211	0.826	0	1	DCAF	
N[C@H]1CN(c2cc(NC3CC3)ncn2)C[C@@H]1N1CCCCC1=O	66079304	FWCJGYLNPZAQHS-STQMWFEESA-N	316.409	0.579	0	1	DCAF	
COc1ccc(-c2nnnn2[C@H]2CC(=O)[C@@H]3OC[C@@H]2O3)cc1	101087967	ULEGEYRULHFLMG-VHRBIJSZSA-N	302.290	0.604	0	1	DCAF	
NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2[C@H]1O	2356289759	YZQXRYCGEVVEME-XYTFPVCRSA-N	324.352	0.077	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NC2CCC2)[C@@H]1O)c1ccc(F)cc1	2356307888	BODWNPWFRQYGKF-KKUMJFAQSA-N	308.353	0.826	0	1	DCAF	
C[C@@H]1O[C@H](OCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@@H]1O	2356668846	DGLIIKDKPYKHDK-BAYHKCFCSA-N	320.382	0.646	0	1	DCAF	
COc1cc2ccnc3c2c(c1OC)CO[C@@]3(O)C[C@@H](O)CO	28525331	QCQFNNWRVLTHII-HWPZZCPQSA-N	321.329	0.671	0	1	DCAF	
CCOC(=O)c1cn[nH]c1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O	71332799	LNDDPQQQGMRVJK-KATARQTJSA-N	323.305	0.403	0	1	DCAF	
CCS(=O)(=O)NCCCc1nc2[nH]c(=N)[nH]c(Cl)c-2n1	586942631	OJBSUXKPTPVMRP-UHFFFAOYSA-N	318.790	0.242	0	1	DCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587236800	ZXTXPMBPGFIFRC-ZJUUUORDSA-N	322.390	0.663	0	1	DCAF	
Cn1c(Nc2cccc(-c3cncnc3)c2)cc(=O)n(O)c1=O	1857547247	VUPOVUBXSSFCFO-UHFFFAOYSA-N	311.301	0.985	0	1	DCAF	
COc1ccc(C[C@@H]2CCC[C@@H]3[C@H](O)[C@@H](O)[C@H](CO)N23)cc1	200160251	BBFIZQSHNUXXOW-OBCVZTRHSA-N	307.390	0.557	0	1	DCAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H](C)[C@@]34CCN5CCC[C@@H]1[C@@]5(C3)[C@@]24O	2356438439	GEUQIQIOEWRBOW-IFBJLZTRSA-N	321.417	0.924	0	1	DCAF	
N=C(N)NCCC[C@@H](NC(=O)C=Cc1ccccc1)C(=O)O	2356421867	XURGXFHXZOAMFK-GFCCVEGCSA-N	304.350	0.532	0	1	DCAF	
COc1ccc(S(=O)(=O)N(C)C)cc1[C@H]1OC(=O)NC1=O	27872846	ZMYZMESHTDLNBV-SNVBAGLBSA-N	314.319	0.253	0	1	DCAF	
COc1cc(C=CC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc1O	2356690984	SLAOOTKASUKZIE-VIFPVBQESA-N	309.274	0.458	0	1	DCAF	
COCCN1CCC[C@@H](c2ccnc3c(C(N)=O)cnn23)C1	299851485	BYMHMFQMUMWCOP-LLVKDONJSA-N	303.366	0.654	0	1	DCAF	
CCCNC(=O)CCC(=O)NCc1c(O)c(=O)cc(C)n1C	1551445	FSQFDXNOHWWSEC-UHFFFAOYSA-N	309.366	0.322	0	1	DCAF	
O[C@@H]1[C@H](NCc2cccs2)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1	2356295672	ICOLJDSFFXCHPG-VEGXAWMVSA-N	308.363	0.155	0	1	DCAF	
CC1(C)O[C@H]2[C@H](NCc3c[nH]c4nc(N)nc(O)c34)C=C[C@H]2O1	29415416	QYDWSOGBANQSFA-KKZNHRDASA-N	317.349	0.794	0	1	DCAF	
COC(=O)C1(NC(=O)[C@@H](N)CC(=O)O)CCCCCCC1	29399052	BCYMBYJDLMAWGW-JTQLQIEISA-N	300.355	0.561	0	1	DCAF	
Nc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	35323202	OYWPHBXBTYXLIT-VWLPUNTISA-N	323.352	0.967	0	1	DCAF	
CC(=O)N1CC=C[C@]1(CC(C)C)C(=O)NCCN1CCOCC1	33913727	CEYAFNIFYYAGHL-KRWDZBQOSA-N	323.437	0.638	0	3	DCAF	
CO[C@H]1C=C[C@@]23c4cc5c(cc4[C@@H](O)N(C[C@H]2O)[C@H]3C1)OCO5	238743276	ZSTPNQLNQBRLQF-KNKFVVRESA-N	317.341	0.678	0	1	DCAF	
CCO[C@H](C)O[C@@H]1C[C@H](n2cc(C)c(O)nc2=O)O[C@H]1CO	256836685	YIACVQYMUNRFIY-WHOHXGKFSA-N	314.338	0.305	0	1	DCAF	
C[C@H]1[C@H](C)CCC[C@H]1NC(=O)COC(=O)c1cnc(O)nc1O	253986694	BMHDGPZMIKRYQZ-WCABBAIRSA-N	323.349	0.986	0	3	DCAF	
COC(=O)c1cccc2nc([C@@H](N)CCCNC(N)=O)[nH]c12	587258877	FNTAIJLTWSPSNQ-VIFPVBQESA-N	305.338	0.798	0	1	DCAF	
COC(=O)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1	587971075	SDQKKQGOAJUHJU-OWUUHHOZSA-N	304.258	0.848	0	1	DCAF	
C[C@]1([C@@H](O)CO)N[C@@H](C(=O)O)Cc2c1cnc1ccccc21	963229867	QIYHOYLYJNYMSP-YCPHGPKFSA-N	302.330	0.402	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)C(=O)N[C@]12CCOc1ccc(F)cc12	13820654	XVQHCPUZEQPNIW-NHYWBVRUSA-N	307.277	0.682	0	1	DCAF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCC3CCCC3)[C@@H]2O)c1	2356296242	KTQJYSMWPJPIED-OWYFMNJBSA-N	307.394	0.997	0	1	DCAF	
CC(C)N(CCCCCO)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1	28223797	SDBSHOSAZVYBRD-NEPJUHHUSA-N	301.387	0.323	0	1	DCAF	
CC(C)=CCOc1ccc(C[C@@]2(O)NC(=O)CNC2=O)cc1	2356629235	WCUMSRYVSAYALB-INIZCTEOSA-N	304.346	0.509	0	1	DCAF	
CC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1cc(-c2ccccc2)nn1	2356847457	OWKCABBEFZLLMZ-WCVJEAGWSA-N	314.345	0.789	0	1	DCAF	
Nc1ncnc2c1c(-c1ccoc1)cn2[C@H]1C[C@H](O)[C@@H](CO)O1	84689741	CZEGBNGBKQTORW-QJPTWQEYSA-N	316.317	0.914	0	1	DCAF	
O=C(O)c1cc(F)cc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	587970970	PRSIBGDGZAAXOB-RNLVFQAGSA-N	308.221	0.899	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)Cc2nc3nc(O)nc(O)c3cc2[C@@H]1C	587559463	IEMUGHCCQAQRSK-KGFZYKRKSA-N	317.301	0.844	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C1=O)c1cccnc1	100066813	PGAGSPWHPNHQCY-DHRKEOQWSA-N	309.325	0.780	0	1	DCAF	
O=C(Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1)C1CCCC1	28643965	YISLOUCDMDTDBB-RYUDHWBXSA-N	309.322	0.236	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@H]2O)nn1C	2356508410	GSPIELSQHVSPQR-LCGIIJARSA-N	315.373	0.736	0	1	DCAF	
O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@@H](O)C2	2356617265	WKWYQIDUKNRVJL-JQFCIGGWSA-N	302.326	0.736	0	1	DCAF	
Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@H](CO)O3)c(=O)[nH]c2=O)s1	36093414	VKQMRHFTBNLVND-JBLDHEPKSA-N	324.358	0.214	0	1	DCAF	
COC(=O)[C@]1(O)C(Cl)=C[C@H]2Oc3cccc(O)c3C(=O)[C@H]21	40587693	JYCCBDSKURVFFQ-YKHWKNEFSA-N	310.689	0.993	0	1	DCAF	in-vitro
CCSC[C@@H]1CN(Cc2c[nH]c3c2NC=N[C@H]3N)C[C@@H]1O	253637823	DVAIYDBZIQUZHO-COPLHBTASA-N	309.439	0.972	0	1	DCAF	
NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@H]1O	253680321	BZJDAYMZFAXIJR-IDYQGWRLSA-N	311.403	0.199	0	1	DCAF	
CC(=O)NC[C@]1(O)CCN(C(=O)c2ccc(C)c(F)c2)C[C@H]1O	299851511	HECNXEXVISRHLW-GDBMZVCRSA-N	324.352	0.208	0	1	DCAF	
COc1cc2nc(CNCCNCC(=O)O)[nH]c2cc1OC	587228797	HJMQFSYNHIKPGC-UHFFFAOYSA-N	308.338	0.344	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NC2CCOCC2)[C@@H]1O	2356286873	ASTQBFTWOJAJRP-YDHLFZDLSA-N	314.426	0.436	0	1	DCAF	
COCC(=O)NC[C@@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@@H]1O	2356287314	GSYSIOSTPDYEAI-MDZLAQPJSA-N	322.352	0.045	0	1	DCAF	
CN(C)c1ccccc1-c1nc2c(=O)n(C)c(=O)nc-2n(C)n1	1911583284	UPRWNIDUJQIHLL-UHFFFAOYSA-N	312.333	0.107	0	1	DCAF	
COc1ccc(C(=O)NO[C@H]2CN[C@H](C(=O)O)C2)cc1OC	66157149	WPKMWFSKVVSYBX-ZJUUUORDSA-N	310.306	0.180	0	1	DCAF	in-vitro
CCCCc1ccc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1	35049963	QVWIHYAQHVVJSB-UHFFFAOYSA-O	324.230	0.998	0	1	DCAF	in-vitro
CC(C)n1cnc2c(NC(=N)N)nc(N3CCC[C@H]3CO)nc21	95592642	UVVVCERSUBEYNO-VIFPVBQESA-N	318.385	0.674	0	1	DCAF	
O=C1NN=C2COc3ccc(NC4CNC4)cc3N2[C@H]1C1CC1	299837708	PFJUOWVMQUAMDQ-HNNXBMFYSA-N	313.361	0.491	0	1	DCAF	
Nc1ncnc2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c12	586929819	GLQGDGNRLXYQQV-UHFFFAOYSA-N	304.335	0.391	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cccc(Br)c2[nH]1	586942899	QVIPUAQMCWHDDH-UHFFFAOYSA-N	319.184	0.879	0	1	DCAF	
CN1CCN(c2nc(N)nc(Cc3cccc(F)c3)n2)CC1	1772642594	BLIBYDZAPOWXAY-UHFFFAOYSA-N	302.357	0.936	0	1	DCAF	
CCC[C@@]1(C(=O)OC)N[C@@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	169295777	VKWUBLVZBOKIQT-LSSIXWDNSA-N	320.345	0.867	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2cnc[nH]2)[C@H]1O)c1ccccc1	2356287621	MRXYSCGXEMPLAQ-QLFBSQMISA-N	316.361	0.058	0	1	DCAF	
Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@@H]1O	2356297684	XIPUWDAAXLDYRV-QMIVOQANSA-N	320.349	0.303	0	1	DCAF	
O=P(O)(O)C(F)(Cc1cnc2ccccn12)P(=O)(O)O	68202652	MGBVLKIPHVCMLV-UHFFFAOYSA-N	324.141	0.856	0	1	DCAF	in-vitro
COc1cc(O)c2c(c1)[C@@H](O)[C@H]1C[C@](C)(O)[C@H](O)C[C@@H]1C2=O	84615968	GYPNJHLHXZTDFI-FMFJDBFUSA-N	308.330	0.769	0	1	DCAF	
O=C(C[C@H]1CC[C@H]2NC[C@@H](O)COC[C@@H]2O1)Nc1ccccc1	95884991	HNHNYLHUAPMXTJ-FPCVCCKLSA-N	320.389	0.912	0	1	DCAF	
CCOC(=O)Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587777595	SEMJXHUQVIGFCL-UHFFFAOYSA-N	311.363	0.919	0	1	DCAF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ncc[nH]c-2n1	586946419	XHHVGWRSVKXOIK-UHFFFAOYSA-N	307.335	0.922	0	1	DCAF	
C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@@H](O)[C@H](O)C(=O)O1	299805697	ZACUXJNBMSDSMR-QPXLLFJUSA-N	314.378	0.128	0	1	DCAF	
NCCc1c[nH]c2ccc(OCC(=O)N3CCNCC3)cc12	13604982	LOMRCCDOEXSAMD-UHFFFAOYSA-N	302.378	0.480	0	1	DCAF	
CC(=O)O[C@@H]1[C@H](C)O[C@@H](Oc2ccc(C=O)cc2)[C@@H](O)[C@H]1O	14443296	YHVJUTOZYWQYSQ-BGXOLSLGSA-N	310.302	0.276	0	1	DCAF	endogenous,in-man
CC(C)NC(=O)NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O	2356365459	MKAYCIKXSUEMGV-RDBSUJKOSA-N	308.382	0.007	0	1	DCAF	
CN1C(=O)[C@]2([C@@H](O)c3ccccc3)CCCO[C@H]1C(=O)N2C	27862246	BFHPZKRLUUEEHF-DUVNUKRYSA-N	304.346	0.526	0	1	DCAF	
CN1[C@H]2CCN(Cc3ccccn3)[C@@H]2C(=O)NC[C@H]1CCCO	2356871064	XWWFJHHFSCEIHU-PMPSAXMXSA-N	318.421	0.227	0	1	DCAF	
O=C(c1cc2ccc3occc3c2oc1=O)N(CCO)CCO	39047875	PHCFUACHQKYSOZ-UHFFFAOYSA-N	317.297	0.966	0	1	DCAF	
CN(C)S(=O)(=O)CCc1nc2cnc(C(F)(F)F)[nH]c-2n1	586932251	XXLJNDLJPIEKHG-UHFFFAOYSA-N	323.300	0.757	0	1	DCAF	
Cc1cn(CC(=O)NCCCc2ccccc2)c(=O)[nH]c1=O	61936493	QJTWBUUQNNOREW-UHFFFAOYSA-N	301.346	0.594	0	3	DCAF	
O=C1[C@@H]2NCC[C@H](O)[C@@H]2[C@@H]2N[C@@H]3CCCC[C@@H]3[C@@H]3CCN[C@@H]1[C@H]32	2356338493	YTANCQCPVRTOFW-IPMIBMSESA-N	319.449	0.033	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@H]1O	2356287767	PRSLNLIIHSMMBC-COPLHBTASA-N	310.398	0.180	0	1	DCAF	
COC(=O)[C@H](CO)NC(=O)/C=C/C=C/c1ccc2c(c1)OCO2	103223934	HHOMBKWYDOPWRM-YSUZZESBSA-N	319.313	0.635	0	1	DCAF	
CCCOCCOCCOCCCNc1c(N)c(=O)c1=O	100032834	ZUVPNXOKAPTNLU-UHFFFAOYSA-N	300.355	0.127	0	1	DCAF	in-vivo
CS(=O)(=O)Nn1c(=O)[nH]c2cc(C3CCCC3)ccc2c1=O	71331180	YVXNJAHXWSFCAQ-UHFFFAOYSA-N	323.374	0.851	0	1	DCAF	
Cn1ccnc1C(=O)N1C[C@H]2CCN(c3cnccn3)C[C@@H]2C1	299843116	MMRMWGRTTGTABD-CHWSQXEVSA-N	312.377	0.809	0	1	DCAF	
Cc1cc2c(cc1O)[C@H](c1cncnc1N)N[C@H](C(=O)O)C2	963547289	AWSFHQAAROLHDW-WCQYABFASA-N	300.318	0.761	0	1	DCAF	
COC(=O)[C@@H]1ON2[C@H]([C@H]1C(=O)OC)C(C)(C)N(O)C2(C)C	5757382	BYNJICXHRDPBEI-DJLDLDEBSA-N	302.327	0.153	0	1	DCAF	
NS(=O)(=O)c1ccc(-n2cc(C(=O)c3ccco3)nn2)cc1	1857629100	OCEBKVSIGPPSFW-UHFFFAOYSA-N	318.314	0.739	0	1	DCAF	
Cc1ccc(CN2CCC(O)=C(C(=O)NCC(=O)O)C2=O)cc1	1857751910	PCJCSZBUTIRWOQ-UHFFFAOYSA-N	318.329	0.740	0	1	DCAF	
COP(=O)(COCCn1cnc2c(N)ncnc21)OC	29551859	GFNLVGNRCVZEKA-UHFFFAOYSA-N	301.243	0.869	0	1	DCAF	
COC(=O)C(C)=C1C(=O)O[C@@]2(C)[C@H]([C@H]1O)[C@@](C)(CO)[C@H]1C[C@H]12	2356434607	XZJWQSHQHLHWSV-KGCMFKSSSA-N	310.346	0.417	0	1	DCAF	
NC(=O)c1noc(-c2cc(F)c(N3CCOCC3)c(F)c2)n1	73280744	GPCHRNONAWLNAZ-UHFFFAOYSA-N	310.260	0.950	0	1	DCAF	
CCN(CC)C[C@@H](O)Cn1ccc2c(c1=O)C(=O)OC2(C)C	84724408	GITAIJDWJDGJPF-LLVKDONJSA-N	308.378	0.957	0	1	DCAF	
COC(=O)c1ccc(OC[C@H](O)CNCCN2CCCC2)cc1	40465206	VLWHQKHSYNBILX-OAHLLOKOSA-N	322.405	0.898	0	1	DCAF	
Cn1c(=O)c2c(nc(NCCc3ccccn3)n2C)n(C)c1=O	82157374	CGCZBTMVCJBVGK-UHFFFAOYSA-N	314.349	0.020	0	1	DCAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)NC1CCC1	95903573	SHEAGFRNNMNILH-ZNMIVQPWSA-N	322.405	0.646	0	1	DCAF	
CCCCc1cn([C@@H](CCCCN)C(=O)N2CCNCC2)nn1	13478073	WEQTUNFAGJAQKI-HNNXBMFYSA-N	322.457	0.723	0	3	DCAF	
Cc1cc(N2C[C@H](C(=O)O)CC2=O)cc(C)c1S(N)(=O)=O	1857541822	LYVVRBXEBODTED-SECBINFHSA-N	312.347	0.388	0	1	DCAF	
Cc1c(Sc2ccc(O)cc2)n(COCCO)c(=O)[nH]c1=O	6520138	HQBQUBRLSLFIAL-UHFFFAOYSA-N	324.358	0.668	0	1	DCAF	
C[C@@H](O)n1cnc2c(N)nc(I)nc21	27652370	RQAMKVFNRJGMLF-GSVOUGTGSA-N	305.079	0.524	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3ccccc3)C[C@H](O)[C@H]2O)nn1C	2356508407	GSPIELSQHVSPQR-ARLBYUKCSA-N	315.373	0.736	0	1	DCAF	
C=Cc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12	82151424	YBXKIKKSBVGWFD-UMGHXEBTSA-N	308.313	0.635	0	1	DCAF	
C[C@@H]1COc2cc(N3CCC[C@H]3CO)ccc2S(=O)(=O)N1	96020880	KKFYJNPOKGVBTF-PWSUYJOCSA-N	312.391	0.707	0	3	DCAF	
N[C@@H](N=O)c1ccc2nc(CNCCNCC(=O)O)[nH]c2c1	587228553	FAXBUIJKDFDLNC-ZDUSSCGKSA-N	306.326	0.050	0	1	DCAF	
OC[C@H]1O[C@@H](c2scc3c(=S)[nH]cnc23)[C@@H](O)[C@@H]1O	17254514	WNIQCHQWBKTBCU-BUJSFMDZSA-N	300.361	0.508	0	1	DCAF	
CO[C@@H]1CO[C@H](Oc2cccc3c2NC(=O)CC3)[C@@H](O)[C@@H]1O	2356407879	NSDGUUOFDZEZOW-QPKOPYBWSA-N	309.318	0.043	0	1	DCAF	
COCCNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12	2460096	WYGBRDOVVMVYIN-UHFFFAOYSA-N	320.345	0.932	0	3	DCAF	
O=C1N[C@H](C(=O)NCCO[N+](=O)[O-])[C@@H](c2cccs2)S1	29333786	RTVINSXFBCULIV-JGVFFNPUSA-N	317.348	0.939	0	1	DCAF	
CC(C)Nc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)S1	27620651	ZGFIJNDJAMIYRB-YIZRAAEISA-N	324.410	0.586	0	1	DCAF	
CCCCCCc1nc2c(N)ncnc2n1[C@@H]1OC[C@@H](O)[C@H]1O	82156462	ZSFCZKGCWGBYKC-DDHOLCJHSA-N	321.381	0.782	0	1	DCAF	
O=C(O)CNCCNCc1nc2cc(C(F)(F)F)ncc2[nH]1	587228772	GVAYWNLWFITFKR-UHFFFAOYSA-N	317.271	0.741	0	1	DCAF	
C[P@@](=O)(O)OC[C@@H]1C=C[C@H](n2cnc3c(N)ncnc32)O1	5930242	LXUHXEUEFATWDU-JGVFFNPUSA-N	311.238	0.694	0	1	DCAF	
O=P(O)(O)CCCCCn1cnc2c1NC=NC[C@H]2O	13807411	UYSKSJQPHSRMLM-SECBINFHSA-N	302.271	0.718	0	1	DCAF	
CN(CCO)CCN1C(=O)C[C@@]2(CCCc3ccccc32)C1=O	3613202	QOTRTIUPJIWTQI-GOSISDBHSA-N	316.401	0.944	0	1	DCAF	
O[C@H]1[C@H](n2cncn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1cccs1	2356295669	ICOLJDSFFXCHPG-SJHCENCUSA-N	308.363	0.155	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@H]3CC[C@H](O)[C@@H](O)[C@@H]3O)ccc12	29410460	SOFOZJXMHRHQHD-WRFANHODSA-N	320.341	0.979	0	1	DCAF	
C[C@H]1CN(C=O)[C@H](C)CN1CCN1C[C@@H](C)N(C=O)C[C@H]1C	23480250	GCZCLZLARXQADG-QKPAOTATSA-N	310.442	0.088	0	1	DCAF	
Cc1c(NC(=O)C[C@H](N)N=O)c(=O)n(-c2ccccc2)n1C	957698204	KKCCXRFCKIFDMU-LLVKDONJSA-N	303.322	0.864	0	1	DCAF	
N#CN1CC[C@@H](NC(=O)c2ccc(N3CCOCC3)cc2)C1	1857615212	OBGCJFBRMFAJCM-CQSZACIVSA-N	300.362	0.808	0	1	DCAF	
CCOC(=O)N1C(=S)C(C(=O)OC)(C(=O)OC)N=C1C	1862341	WSFVJIFKCKSURM-UHFFFAOYSA-N	302.308	0.289	0	1	DCAF	
CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCC3)[C@H](O)[C@@H]2O1	2356384214	DYCIZZDPDIMVJT-PLPKTUSISA-N	312.410	0.331	0	1	DCAF	
Nc1nc(NC2CC2)c2ncn(/C=C3/CC3(CO)CO)c2n1	27639301	WIQGWZWXZQTAOO-YWEYNIOJSA-N	302.338	0.198	0	1	DCAF	
CCCCCCC(=O)COC1=C(O)C(=O)O[C@@H]1[C@H](O)CO	26251235	RCRCVTMRFZAQPQ-ZYHUDNBSSA-N	302.323	0.591	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2F)[C@@H]1O)C1CC1	2356755387	HLKZOSXANHRZKJ-ILXRZTDVSA-N	308.353	0.570	0	1	DCAF	
OC[C@H]1O[C@@H](n2c(Cl)nc3cc(Cl)ccc32)[C@H](O)[C@@H]1O	32139430	AFFAFRMQWGXPGI-GWOFURMSSA-N	319.144	0.955	0	1	DCAF	
O=C(NC(=O)c1ccccc1)C1=C(N2CCCC2)COC1=O	36388865	FDAAUOZBPUNOAI-UHFFFAOYSA-N	300.314	0.850	0	3	DCAF	
CN1CCN(C(=O)c2cncc(N[C@H]3C[C@@H]4OCC[C@H]34)n2)CC1	222820236	AOHVFNDHPAFLTR-DYEKYZERSA-N	317.393	0.454	0	1	DCAF	
COC(=O)C[C@H]1C=C[C@H](NC(=O)Cc2ccccc2)[C@@H](CO)O1	95602692	MYBCQLZGKSOMNL-QLFBSQMISA-N	319.357	0.593	0	3	DCAF	
CNC(=O)c1cc(-c2nc(S(C)(=O)=O)n[nH]2)ccc1Cl	1857752264	WVICMDPEURIOFF-UHFFFAOYSA-N	314.754	0.888	0	1	DCAF	
CC(=O)c1ccc([C@@H](O)[P@](=O)(O)CC[C@H](N)C(=O)O)cc1	1772602540	KYPYKSDOBOFBLO-AAEUAGOBSA-N	315.262	0.953	0	1	DCAF	
CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccncc2)[C@@H]1O	2356835873	KVBNPZYHPICSCX-YXMSTPNBSA-N	307.394	0.366	0	1	DCAF	
CCC(=O)OC[C@H](Cn1cnc2c(N)ncnc21)OC(=O)CC	34819324	AOYXYIHTMBLUFL-VIFPVBQESA-N	321.337	0.684	0	1	DCAF	
Nc1ncnc2c1c(-c1ccc(O)cc1)cn2CC(CO)CO	40401286	LPEAGOQRECBYFR-UHFFFAOYSA-N	314.345	0.987	0	1	DCAF	
COc1cc2c3c(c1)O[C@](CN)(c1nc[nH]c1N)[C@@H](C2)C3=O	587437470	FVRDFKRSBYHLRK-VFZGTOFNSA-N	300.318	0.602	0	1	DCAF	
NS(=O)(=O)c1c[nH]c(-c2nc3cc(CCO)ccc3[nH]2)c1	586929615	GBNRWCYNKAGFGK-UHFFFAOYSA-N	306.347	0.740	0	1	DCAF	
C[C@H](CNC(=O)[C@H](N)CC(=O)O)C(=O)OC1CCCCC1	27651621	PAKKEKSNZBRWCM-MWLCHTKSSA-N	300.355	0.417	0	1	DCAF	
O=C1CCCN1C[C@H](O)CN1CCN(c2ccccc2F)CC1	103219826	RHSWMANYLKYBHS-CQSZACIVSA-N	321.396	0.931	0	1	DCAF	
O=C(NC1CC1)c1ccc2[nH]c([C@H]3C[C@H](O)[C@@H](CO)O3)nc2c1	61905188	XAUOAYOKZFNUEG-BFHYXJOUSA-N	317.345	0.638	0	3	DCAF	
OC[C@H]1O[C@@H](Nc2cccc3ccccc23)[C@H](O)[C@@H](O)[C@H]1O	38322084	JRKZPBBOEFJXRA-LYYZXLFJSA-N	305.330	0.052	0	1	DCAF	
NS(=O)(=O)c1ccc(-n2nnnc2-c2ccccc2)cc1	73314670	JVHTWWFLERCBKF-UHFFFAOYSA-N	301.331	0.977	0	1	DCAF	
CN1CCN(C(=O)c2cnn3c2nc(O)c2ccccc23)CC1	43063154	OWJXFHJPHHEPNZ-UHFFFAOYSA-N	311.345	0.976	0	1	DCAF	
COc1cc(Nc2snc(O)c2C2=NNNN2)cc(OC)c1	40565961	NPFCLSDFKLVLKN-UHFFFAOYSA-N	322.350	0.884	0	1	DCAF	
OC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	253682381	IALLUPYYCOTCMB-BGXWVDSGSA-N	312.387	0.233	0	1	DCAF	
Cc1ccc2c(c1)=C(Nc1ccccc1S(N)(=O)=O)C(=O)N=2	653724632	TUXHHWIOOMDVJA-UHFFFAOYSA-N	315.354	0.023	0	1	DCAF	
O=C(O)CNCCNCc1nc2cc3c(cc2[nH]1)NC(=O)CC3	587228464	DEUOWDQYCSMTSG-UHFFFAOYSA-N	317.349	0.211	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc(Cl)cc1-c1[nH]c(=O)[nH]c1O	169712825	HUIMFYJWBOKBEA-UHFFFAOYSA-N	317.754	0.979	0	1	DCAF	
CC(C)[C@H](N)C(=O)N[C@@H](C[C@H]1C=N[C@H]2C=CC=C[C@H]21)C(=O)O	169712970	VCOGJFSLUZDROP-PEDHHIEDSA-N	305.378	0.741	0	1	DCAF	
O=c1[nH][nH]c2nc(CN[C@@H]3CN4CCC3CC4)nc3cccc1c32	59275411	FPIUVQITOGZAML-CYBMUJFWSA-N	324.388	0.983	0	1	DCAF	
O=C(O)CCNC(=O)CCNC(=O)c1ccc2c(c1)CNCC2	72104821	DIZOQKOFMWJGAN-UHFFFAOYSA-N	319.361	0.043	0	1	DCAF	
C=C1C(=O)O[C@H]2[C@@H]3[C@@H](C=C[C@@]3(C)O)[C@@](C)(O)[C@@H](OC(C)=O)C[C@H]12	14810151	NIBHTNDTDSUJGV-ORPMZVJSSA-N	322.357	0.724	0	1	DCAF	biogenic
O=C(O)[C@@H]1C[C@@H](O)CN1c1nc(Cl)ncc1Br	82060733	KVNAFQRTKLXDCF-XINAWCOVSA-N	322.546	0.917	0	1	DCAF	
O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O	195342241	FIWQFRKYOLVSGR-YIYPIFLZSA-N	308.378	0.348	0	1	DCAF	
O=C(C[C@@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1)Nc1ccccc1	95884995	HNHNYLHUAPMXTJ-YHUYYLMFSA-N	320.389	0.912	0	1	DCAF	
CC(C)C[C@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O	238774191	RPYZLCATMNZSON-AGIUHOORSA-N	311.426	0.813	0	1	DCAF	
COC(=O)[C@H]1C(=O)Cc2nc3nc(O)nc(O)c3cc2[C@@H]1C	587560187	XOEWZZIOUYORKT-XUOSJQGZSA-N	303.274	0.454	0	1	DCAF	
CN1C(=O)C[C@](CCN2C(=O)C=CC2=O)(c2ccccc2)C1=O	169316450	FKULREKRBNBQIN-QGZVFWFLSA-N	312.325	0.628	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2cccnc2)[C@@H]1O	2356296940	OQXOAUHUXCIKNX-OWYFMNJBSA-N	316.361	0.402	0	1	DCAF	
CCCCC(=O)O[C@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	26941385	YMYBJIACIPDUHX-KHAFSYESSA-N	304.339	0.318	0	1	DCAF	
CCSC[C@@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O	26987766	VWBWUCDQZUSUQC-DFJQSBMWSA-N	309.395	0.028	0	1	DCAF	
CCc1cn([C@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12	73198300	KXLDWUJWFIZREZ-UMGHXEBTSA-N	310.329	0.555	0	1	DCAF	
CC[C@H](C)[C@](O)(CCO)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12	238756681	AWGIBDGZAMCBJQ-ADSMDIBLSA-N	313.394	0.064	0	1	DCAF	
CC(C)CNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C	618012505	MWKVWRZNCLHVHU-SLEUVZQESA-N	304.394	0.967	0	1	DCAF	
O=C(NCCS(=O)(=O)NCc1ccccn1)c1ccccc1	4330304	ZNHYPFGKXGGSHS-UHFFFAOYSA-N	319.386	0.931	0	3	DCAF	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cncnc2[nH]1	586959574	RRWUURWRZJHWEJ-ZDUSSCGKSA-N	319.346	0.822	0	1	DCAF	
CS(=O)(=O)c1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1	587970619	LPMKVANQCNPZQM-UWVGGRQHSA-N	324.314	0.465	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(Br)c(O)c2[nH]1	586892384	SAOSAZZPDKPFJD-YUMQZZPRSA-N	317.095	0.510	0	1	DCAF	
COC(=O)[C@H]1C(=O)O[C@@H](c2ccc(OC)cc2)[C@@H]1C(=O)OC	6411496	FGVSVWWUVOUBPM-WOPDTQHZSA-N	308.286	0.872	0	1	DCAF	
CS(=O)(=O)c1ccc2[nH]c3cc(C(=O)O)nn3c(=O)c2c1	100570089	YDHDBALKOCCKNZ-UHFFFAOYSA-N	307.287	0.278	0	1	DCAF	
CCC(=O)N[C@H](C(=O)N[C@H](CC(=O)O)C(=O)CF)C(C)C	28393150	IWFRRVHGEKHMEW-PELKAZGASA-N	304.318	0.035	0	1	DCAF	
C[C@@H](NS(C)(=O)=O)[C@@H](c1cccs1)N1CCN(C)CC1	22458709	NRNJUMUIHULYBM-YPMHNXCESA-N	317.480	0.974	0	3	DCAF	
COc1ccc(C=CC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1O	2356754593	CMUANLUVCDUDGB-JTQLQIEISA-N	323.301	0.848	0	1	DCAF	
CN1[C@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@@H]2NCC[C@H]21	2356820390	FKKIGEIUVVCYBH-IIAWOOMASA-N	316.405	0.566	0	1	DCAF	
O=S1(=O)N=C(NC2CCCCC2)OC2(COC2)C12CC2	96273957	QIHBMIDPMXVTAH-UHFFFAOYSA-N	300.380	0.926	0	1	DCAF	
N=c1[nH]cc(Br)c2c1ncn2C1=CC[C@H](O)[C@@H]1O	1857585219	ICCRQFJBYGWMBR-OIBJUYFYSA-N	311.139	0.573	0	1	DCAF	
COC(=O)c1ccccc1NC(=O)COC(=O)[C@H](C)NC(N)=O	3326129	SRVMCBOLFYZLSO-QMMMGPOBSA-N	323.305	0.012	0	3	DCAF	
CCN1CCN(CCCn2c(O)nc3c(N)ncnc32)CC1	1857546045	SJYYYIFHJMHBMF-UHFFFAOYSA-N	305.386	0.142	0	1	DCAF	
O=C([C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CO)nn1)N1CCCC1	2356298476	FRNGFZPMTOPYCV-AEGPPILISA-N	319.409	0.103	0	1	DCAF	
COc1ccc(C=CC(=O)O[C@@H]2[C@H](O)[C@H](C)O[C@H](O)[C@@H]2O)cc1	2356422457	DAEQWCVOWRLLNI-ZRHYHYNXSA-N	324.329	0.079	0	1	DCAF	
O=C(O)[C@H](Cc1ccccc1)NCCN1CCC[C@H]1C(=O)O	22039165	AIQRRBZICYVCTC-KBPBESRZSA-N	306.362	0.821	0	1	DCAF	
CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12	40862004	NSZSKBVMZCOOIC-YXCITZCRSA-N	308.286	0.296	0	1	DCAF	
C[C@H]1[C@H]2C(=O)N[C@@H](c3ccccn3)N[C@H]2S[C@H]1C(=O)N(C)C	618012880	BUGLYVBWBQCWKS-BFHMOWAWSA-N	320.418	0.582	0	1	DCAF	
CN1CCN(c2ccc3nc([C@]4(N)CCOC4)[nH]c3c2)CC1	587248931	ZMTHTPNCXHUSHS-INIZCTEOSA-N	301.394	0.889	0	1	DCAF	
O=C(O)CNC(=O)c1c(O)cc(-c2ccccc2)n2ncnc12	116308194	ORGIOILGNVTTBX-UHFFFAOYSA-N	312.285	0.916	0	1	DCAF	
O=C(O)[C@@H]1[C@H]2C=C[C@H](O2)[C@@H]1C(=O)NCc1ccc2c(c1)OCO2	13153667	NHKZEKPKHWHYRD-UZGDPCLZSA-N	317.297	0.686	0	1	DCAF	
COCC(=O)NC[C@@]1(COc2ccccc2)C[C@H](O)[C@H](O)C1	2356320203	MTHNWXYFPRYECY-FOLVSLTJSA-N	309.362	0.330	0	1	DCAF	
O=C(O)[C@@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)NC(=O)N1CCSCC1	28820193	PQDYUVRGMVPVMH-UTINFBMNSA-N	314.363	0.150	0	1	DCAF	
C[C@H]1[C@H]2C(=O)N[C@H](c3ccccn3)N[C@H]2S[C@H]1C(=O)N(C)C	618012881	BUGLYVBWBQCWKS-MOUZKAFWSA-N	320.418	0.582	0	1	DCAF	
O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](n2cc(Cc3ccccc3)nn2)C1	653882356	NGBKQIRMEUOEII-KFWWJZLASA-N	315.329	0.547	0	1	DCAF	
CCOC(=O)[C@@]1(CC)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	19500816	FNQXFFKVMKUUJD-LGSVPQMISA-N	320.345	0.867	0	1	DCAF	
CC(=O)Nc1ccc2c(c1)c(=O)n1nc(C(=O)O)cc1n2C	27848377	HGVPXZNXBMGSNX-UHFFFAOYSA-N	300.274	0.843	0	1	DCAF	
CC(=O)N1CCC(N2C[C@@H]3OCC(=O)N(CC4CC4)[C@H]3C2)CC1	2356326085	UPRBDWMEBHIYEC-HOTGVXAUSA-N	321.421	0.319	0	1	DCAF	
CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NS(=O)(=O)c1cccs1	2356850930	QCAQPXUDQWVCGP-YJFSRANCSA-N	305.377	0.208	0	1	DCAF	
COC(=O)c1c(C(F)(F)F)[n+]([O-])c2ccc(OC)cc2[n+]1[O-]	96911104	NPXUYMOVOGEPAF-UHFFFAOYSA-N	318.207	0.921	0	1	DCAF	
CC(=O)N1CCN(CCOc2ccc(F)cc2)C[C@@H](C(N)=O)C1	299851120	XZIIFKYFABXRID-CYBMUJFWSA-N	323.368	0.470	0	1	DCAF	
Nc1cc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2cn1	586929439	CFAANYCVDUQNLV-UHFFFAOYSA-N	303.347	0.996	0	1	DCAF	
Cc1ccc(NS(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)cc1F	12730905	FQOJLADPXZWEAI-UHFFFAOYSA-N	313.310	0.620	0	3	DCAF	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31)c1ccccn1	168714014	UOHVZYYJHRCWBD-FMTAVQCISA-N	309.325	0.780	0	1	DCAF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccn3)[C@H]2O)c1	2356593314	GZBKNWRNMKTQLE-LJIZCISZSA-N	316.361	0.402	0	1	DCAF	
O=C(C[C@]12CC[C@H](O)[C@]1(CO)COC2=O)c1cc(O)ccc1O	2356728824	VPMBQAULVONHEM-BPUTZDHNSA-N	322.313	0.347	0	1	DCAF	
COc1c(O)ccc2cc([C@H](O)[C@H](O)C(C)(C)O)c(=O)oc12	14688850	DCMZJILQTBNYGX-GWCFXTLKSA-N	310.302	0.672	0	1	DCAF	biogenic
CCNc1nc(Cl)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H]2C[C@@H]21	84603238	AQEVNHBIMHWEKH-LUTUWXHWSA-N	309.757	0.824	0	1	DCAF	
O=C1CCC(c2ccc(OCC(=O)N3CCOCC3)cc2)=NN1	49034103	PTUBRVLVAWGJLW-UHFFFAOYSA-N	317.345	0.538	0	1	DCAF	
O=C(O)[C@@H]1NC[C@H]2CCc3nc4nc(O)nc(O)c4cc3[C@@H]21	587555008	LMMPOOHBPJEVFY-UAINPKIQSA-N	302.290	0.138	0	1	DCAF	
NS(=O)(=O)c1cccc2nc(C[S@](=O)CC3CC3)[nH]c12	586960614	WWCANZCLUXJUQO-LJQANCHMSA-N	313.404	0.869	0	1	DCAF	
CC(C)(C)CC(=O)N1CC[C@H]2CC(=O)N(CC(N)=O)CC[C@@H]2C1	2356385364	YNKBUZYAZGGGSB-QWHCGFSZSA-N	323.437	0.995	0	1	DCAF	
O=C(Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1)C1CCCCC1	28643968	VFTBSSOWOBKOLT-STQMWFEESA-N	323.349	0.626	0	1	DCAF	
CN(C)CCNC(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1	26164106	WSOFTFXUSIGJBD-UHFFFAOYSA-N	319.409	0.179	0	1	DCAF	
C[C@H]1C(c2ccc(CN)cc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	27997446	YQFLPLLFLYNXQG-NYHSCFHFSA-N	316.357	0.799	0	1	DCAF	
CC(=O)OC[C@@]12OC[C@@H](O1)[C@@H]1OC(C)(C)O[C@@H]1[C@@H]2OC(C)=O	15273249	PEHDAORWDLKNLT-DKKFBCOVSA-N	316.306	0.127	0	1	DCAF	biogenic
NC[C@@H]1CN(c2c(Br)cnc3n[nH]cc23)CCO1	43077287	BJUBFXSKTBULRW-SSDOTTSWSA-N	312.171	0.884	0	1	DCAF	
Cc1cc(C)c(NC(=O)C[C@H]2N[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)c(C)c1	96286019	ZUNFCYVSQGOCSA-IUNOTWKLSA-N	322.405	0.383	0	1	DCAF	
Cn1ccnc1CN1C[C@H](N2CCOCC2)[C@H]2OCCC[C@H]21	299843873	ZAEFQDMUQKKGPL-YCPHGPKFSA-N	306.410	0.484	0	1	DCAF	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(F)cnc2[nH]1	586922608	BAURURXMPHSLGM-UHFFFAOYSA-N	309.326	0.946	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1cn(CC(=O)O)nn1)O2	587392186	RHTXJJFVMKPYPI-LBPRGKRZSA-N	302.290	0.960	0	1	DCAF	
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](O)[C@@H](O)C(=O)O1	27073740	ZACUXJNBMSDSMR-JFLUSEJESA-N	314.378	0.128	0	1	DCAF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)S2)cc1C=C(F)F	27877331	JHANSEIWJFWGNA-ZXFLCMHBSA-N	306.290	0.131	0	1	DCAF	
CCS(=O)(=O)NCCCc1nc2cccc(C(N)=O)c2[nH]1	586944080	PMNLXPQKURKUTQ-UHFFFAOYSA-N	310.379	0.534	0	1	DCAF	
C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(S(C)(=O)=O)ccc2O1	13456114	YKEKRSAANOLJQF-AMIZOPFISA-N	300.332	0.923	0	1	DCAF	
CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)c3ccco3)CO[C@H]12	4235741	IQKYHCCKSVVESI-JTLRNRKASA-N	310.306	0.290	0	1	DCAF	biogenic
Cn1c(=O)nc(O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21	1857769687	HJZHCEWWWJORGI-UHFFFAOYSA-N	309.347	0.470	0	1	DCAF	
COCCc1nccc(C[C@@H]2[C@H](NC(C)C)C[C@H](O)[C@H]2CO)n1	2356289162	QVTMTSKFDVKCGJ-JONQDZQNSA-N	323.437	0.564	0	1	DCAF	
CC1(C)O[C@@H]2C=C[C@@H](NCc3c[nH]c4nc(N)nc(O)c34)[C@H]2O1	29415411	QYDWSOGBANQSFA-FXPVBKGRSA-N	317.349	0.794	0	1	DCAF	
O=C(CCCC(=O)NCc1cn([C@@H](F)CF)nn1)NCCF	219949917	PAUKPLCOOPJHKL-SNVBAGLBSA-N	321.303	0.588	0	1	DCAF	in-vitro
CO[C@]1([C@H](C(N)=O)[C@@H](N)C(=O)O)C=CN(C)c2ccccc21	15149201	SHANZLCFUGOMJA-YWPYICTPSA-N	305.334	0.005	0	1	DCAF	biogenic
CCC[C@H](NC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2C(=O)N1)c1nn[nH]n1	618015429	BMRSCBQRDGYSGZ-RHYQMDGZSA-N	320.397	0.852	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(Br)c(O)c2[nH]1	586892357	SAOSAZZPDKPFJD-HTQZYQBOSA-N	317.095	0.510	0	1	DCAF	
COC(=O)C[C@H]1CC(C(=O)O)=C[C@@H](OC(C)C)[C@@H]1NC(C)=O	13860569	MVNZFISNRKXZSZ-MPKXVKKWSA-N	313.350	0.879	0	1	DCAF	
COC[C@@H]1C[C@H](NC(=O)c2nc3ccccc3s2)[C@@H](O)[C@H]1O	2356294777	RIGMIDRYRYIWEY-SKZLGDCLSA-N	322.386	0.783	0	1	DCAF	
O=C1C[C@H](OCc2cn([C@@H]3CCCCC3=O)nn2)[C@H]2CO[C@@H]1O2	1911580129	IRVANAUUMPDARH-AQNFWKISSA-N	321.333	0.562	0	1	DCAF	
COCCc1nccc(C[C@@H]2[C@H](NC(C)C)C[C@@H](O)[C@H]2CO)n1	2356289160	QVTMTSKFDVKCGJ-CAOSSQGBSA-N	323.437	0.564	0	1	DCAF	
NC(=O)CC(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)=C(O)O	100388452	NOFCVAPHBXJKGD-SNVBAGLBSA-N	318.333	0.314	0	1	DCAF	endogenous,in-vitro
O=C(O)CN1N=C2c3ccccc3CCC[C@@H]2[C@H](C(=O)O)C1=O	27518224	XNHGNZKSZVPBDH-YPMHNXCESA-N	316.313	0.971	0	1	DCAF	
COC(=O)[C@]1(OC)CCNC(=O)c2[nH]c(Br)cc21	2356642439	HHWJTSBSSGESOM-NSHDSACASA-N	317.139	0.925	0	1	DCAF	
NCCN(CC(=O)O)C(=O)Cc1ccc(-c2ccccn2)nc1	64746691	AYWFQSXGKGSEHN-UHFFFAOYSA-N	314.345	0.558	0	1	DCAF	in-vitro
CC1(C)OC[C@@H]2O[C@]3([C@H](O)CCO)OC(C)(C)O[C@@H]3[C@@H]2O1	31900815	LMYGIECOUAXPCD-NDXSAKOMSA-N	304.339	0.128	0	1	DCAF	
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](O)C[C@@H]1C(=O)O	95617803	XMEUQXQNFRSXLF-ZKYQVNSYSA-N	317.345	0.084	0	1	DCAF	endogenous,in-man
c1cnc(N2CCO[C@@H]3CN(CC4CCOCC4)C[C@H]32)nc1	299841845	AEHBMTGHTCYNLR-HUUCEWRRSA-N	304.394	0.793	0	1	DCAF	
COc1ccc(NC(=O)C(=O)O)c2c(=O)cc(C(=O)O)[nH]c12	169323065	OVUCRTCJJYNVAH-UHFFFAOYSA-N	306.230	0.258	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1	2356455094	GMRHDVDMPJFBCY-RYPNDVFKSA-N	302.334	0.094	0	1	DCAF	
CC(C=C[C@]1(O)C(C)(C)C[C@@H](O)C[C@]1(O)CO)=CC(=O)O	2356561618	CGDAKDYGZJSYEM-UGFHNGPFSA-N	300.351	0.209	0	1	DCAF	
COCC(=O)N1CC[C@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21	4260726	UYUPLPOMWFKCLZ-OCCSQVGLSA-N	317.345	0.354	0	1	DCAF	biogenic
CC(=O)O[C@@H]1CC[C@H](O)[C@](O)(COC(=O)c2ccccc2)[C@H]1O	238743064	SAXRAMDMJSMQAZ-ORIJERBGSA-N	324.329	0.022	0	1	DCAF	
CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@H]1CO	95903514	AJWAIBTXRHZZRH-ILXRZTDVSA-N	312.410	0.728	0	1	DCAF	
O=C(O)C(=CP(=O)(O)O)CCCCCOP(=O)(O)O	1857621820	BIOCKRFTMXBNRS-UHFFFAOYSA-N	318.155	0.802	0	1	DCAF	
Cn1c(=O)c2c(nc(/C=C/C(=O)OC(C)(C)C)n2C)n(C)c1=O	13832743	AJUDZDYYJWKDLW-BQYQJAHWSA-N	320.349	0.326	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2ccc(F)cc2)[C@H]1O)C1CC1	2356288232	YRYSWJVCOCKLQY-QLFBSQMISA-N	308.353	0.570	0	1	DCAF	
COc1cc(OC)c2c(c1)C(=O)[C@H]1C[C@@H](O)C[C@@]2(O)[C@@H]1CO	2356403478	KKVJAMUGDMBKBM-PCKWUFTNSA-N	308.330	0.467	0	1	DCAF	
C[C@H]1CNC(=O)c2c(C(=O)NCC(=O)OC(C)(C)C)ncn21	61922130	FXFYMLYVLLCDJK-QMMMGPOBSA-N	308.338	0.259	0	3	DCAF	
C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1O	29545793	RGIGEXFJZVCYJT-ZBTLEPIDSA-N	319.365	0.820	0	1	DCAF	
O=c1c([C@]2(O)CC[C@H](O)[C@@H](O)C2)coc2cc(O)cc(O)c12	2356717262	LYKJAYDNDPZVTH-ZSGNIPIJSA-N	308.286	0.298	0	1	DCAF	
C[S@@](=O)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	28764139	FVHHXOZFIRKERT-IBGZPJMESA-N	320.157	0.965	0	1	DCAF	
COC(=O)[C@@H]1C[C@H](N)CN1C(=O)[C@H](C)NC(=O)OC(C)(C)C	28714463	USNUJUZCPQKFCR-GUBZILKMSA-N	315.370	0.001	0	1	DCAF	
N[C@@H](CC[P@@](=O)(O)[C@@H](O)c1cccc([N+](=O)[O-])c1)C(=O)O	139076046	CAYKXAFYYYAPJS-GXSJLCMTSA-N	318.222	0.658	0	1	DCAF	
CCCn1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)CCN2	82204799	RHICOQZPFPMKJY-UHFFFAOYSA-N	304.306	0.691	0	1	DCAF	
CCCCCC[S@@](=O)CC(P(=O)(O)O)P(=O)(O)O	95582337	WCHKELVQXQOOHC-SFHVURJKSA-N	322.256	0.997	0	1	DCAF	
C[C@@H]1CN(C=O)C[C@@H](C)N1CCN1[C@H](C)CN(C=O)C[C@H]1C	254046572	FVBASKGPRGZFKZ-KLHDSHLOSA-N	310.442	0.088	0	3	DCAF	
C/C=C1\C[C@@H](C)[C@H](O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23	14613855	GDNOZPZFNGELHS-JXGAWUSRSA-N	321.373	0.803	0	1	DCAF	biogenic,in-vitro
CN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	3870400	PYXFWOIZPYXNRU-FSPLSTOPSA-N	310.422	0.222	0	1	DCAF	in-vivo
COc1ccc(-c2nn(C3CNC3)c3ncnc(N)c23)cc1O	8581964	LBRPXBJBDBBMNZ-UHFFFAOYSA-N	312.333	0.934	0	1	DCAF	
COC(=O)N1CC[C@]1(Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O	28475323	NSCBPMOBROYTEG-ZBEGNZNMSA-N	319.361	0.430	0	1	DCAF	
O=C(C[C@]12CC[C@@H](O)[C@]1(C(=O)O)COC2)c1cc(O)ccc1O	2356679803	HQBFPRYHRGQEDT-KBMXLJTQSA-N	322.313	0.913	0	1	DCAF	
CC[C@H](CP(=O)(O)O)OCCn1cnc2c(N)ncnc21	72175841	WCQVFDLLFVDKQO-MRVPVSSYSA-N	315.270	0.381	0	1	DCAF	
CC1(C)COC(CCN[C@@H](CCCNC(=N)N)C(=O)O)OC1	40380504	NWPNPLVOROBWQA-JTQLQIEISA-N	316.402	0.082	0	1	DCAF	
CNC[C@H]1Oc2ccc(N)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C	95864535	DHRJVNDWYAIPBB-BFQNTYOBSA-N	321.421	0.637	0	1	DCAF	
CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]21	13338642	QVZHTQXGRRFBCE-PENSEAEESA-N	320.341	0.934	0	1	DCAF	biogenic
CC1=C2C(=NC(N)=C(C(N)=O)[C@H]2c2ccc(N(C)C)cc2)NN1	1857653426	KFJCCNGXFGFJTR-LBPRGKRZSA-N	312.377	0.286	0	1	DCAF	
CCOC(=O)c1c[nH]c(=NCCN)n2nc(-c3ccco3)nc12	1857766444	HAUIGLJRHMGTNZ-UHFFFAOYSA-N	316.321	0.354	0	1	DCAF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@@H](O)N(C[C@H]2O)[C@H]3C1)OCO5	4102388	ZSTPNQLNQBRLQF-QLNKUFCHSA-N	317.341	0.678	0	1	DCAF	
O[C@@H]1[C@H](NCc2cccs2)[C@H]2CO[C@@H](O2)[C@H]1n1cncn1	2356295665	ICOLJDSFFXCHPG-LBELIVKGSA-N	308.363	0.155	0	1	DCAF	
CC(C)=CC[C@H](O)C(C)=CCO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	2356534745	QBKWSKLQLMCHEU-BTFPBAQTSA-N	302.367	0.106	0	1	DCAF	
CC=C(C)C(=O)O[C@H](C=C[C@H](O)[C@@H](C)O)[C@@H](O)CCC(=O)O	2356855092	QZCLJZCJRUNWFO-MROQNXINSA-N	316.350	0.388	0	1	DCAF	
CCSC[C@@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@H]1O	34803643	VWBWUCDQZUSUQC-JMWNJNDNSA-N	309.395	0.028	0	1	DCAF	
CCS(=O)(=O)NCCCc1nc2c(O)nc(S)nc2[nH]1	586943788	LAMZJLVAOOJXDN-UHFFFAOYSA-N	317.396	0.219	0	1	DCAF	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3ncc[nH]c-3n2)c1	586935563	IMGSXIUGADMUKP-UHFFFAOYSA-N	306.351	0.986	0	1	DCAF	
CCN1c2nc(-c3ccccc3)cnc2C(N)=NS1(=O)=O	26978897	LDTCBPHUFTUMCI-UHFFFAOYSA-N	303.347	0.934	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2cnc[nH]2)[C@@H]1O)c1ccccc1	2356287620	MRXYSCGXEMPLAQ-KKUMJFAQSA-N	316.361	0.058	0	1	DCAF	
O=C(NC[C@@]1(COc2cccnc2)C[C@H](O)[C@H](O)C1)C1CC1	2356466390	DEDKGJDSTHVNQX-FOLVSLTJSA-N	306.362	0.489	0	1	DCAF	
CCSC[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O	26987781	VWBWUCDQZUSUQC-ZPKWADRFSA-N	309.395	0.028	0	1	DCAF	
CC(=O)NC[C@@H](C)NC[C@@H](O)COC(=O)c1ccccc1F	25969271	RTZXTYDLXKNRLU-ZYHUDNBSSA-N	312.341	0.458	0	1	DCAF	
O[C@H]1[C@H](O)CO[C@@H](Oc2cccc3c(S)cccc23)[C@@H]1O	28825522	IMIZEIXZOUIEAE-KAOXEZKKSA-N	308.355	0.946	0	1	DCAF	
CNC(=O)[C@@H]1C[C@@H](N)CN1c1nc(N2CCCC2)nc(C)c1C	92080886	AFTXPDXSJXIAMR-OLZOCXBDSA-N	318.425	0.346	0	1	DCAF	
CCOC(=O)N1CC(=O)N(CCc2ccccc2)C[C@H](O)C1	299864320	MDDLWNRGGOYDOJ-AWEZNQCLSA-N	306.362	0.891	0	1	DCAF	
NCCOCCOCCc1nc2cc3c(cc2[nH]1)OCC(=O)N3	587245907	GUPARSBJZWWLDA-UHFFFAOYSA-N	320.349	0.428	0	1	DCAF	
COc1cc2c(cc1OC)-c1nn(CC(=O)O)c(=O)cc1C2	13604580	FMNOBALANMIIKX-UHFFFAOYSA-N	302.286	0.916	0	1	DCAF	
COCN1CC[C@@H]2N(COC)CC[C@@H]3N(COC)CC[C@H]1N23	105107441	XROGVOJWUBGOFF-RBSFLKMASA-N	314.430	0.196	0	1	DCAF	
Cc1n(C[C@H](O)c2ccc(NS(C)(=O)=O)cc2)cc[n+]1C	27750035	VQASTQJMYPDYLJ-AWEZNQCLSA-N	310.399	0.726	0	1	DCAF	
O=C(O)[C@@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	26741084	NLVLTZYAQUJZMA-RGDJUOJXSA-N	315.325	0.845	0	1	DCAF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@]3(CC2=O)C(CO)=C[C@H](O)[C@H]13	2356755044	CTKLVKWVJNHUGO-DUQPLKFASA-N	322.357	0.664	0	1	DCAF	
COc1ccc(CNC(=O)Cn2cc(C)c(=O)[nH]c2=O)cc1	61936495	HUECBEBLYWIMFD-UHFFFAOYSA-N	303.318	0.170	0	3	DCAF	
COc1ccc(C2=C(N3CCNCC3)COC2=O)cc1OC	66075938	HVZMOAJVSBEZCA-UHFFFAOYSA-N	304.346	0.877	0	1	DCAF	
Cc1c(Sc2cccc(N)c2)n(COCCO)c(=O)[nH]c1=O	81150869	DOUGOWGEHUDUPV-UHFFFAOYSA-N	323.374	0.545	0	1	DCAF	
COc1cc2c3c(c1)O[C@@H](c1cn(CC(=O)O)nn1)[C@@H](C2)C3=O	587440356	YUSRYTIMFWDEEE-BJOHPYRUSA-N	315.285	0.860	0	1	DCAF	
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2	5248221	WTQYWNWRJNXDEG-AALSBFMBSA-N	305.374	0.902	0	1	DCAF	
COc1ccc(-c2noc(C)c2C(=O)NC[C@@H](O)CO)cc1	774465	FNNOCEZIRPNMTC-LLVKDONJSA-N	306.318	0.742	0	1	DCAF	
CSc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)S1	1538422	PVXQEQVQKCRAHL-VQVTYTSYSA-N	313.408	0.488	0	1	DCAF	
COC(=O)[C@]1([C@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H]2CCO[C@]21C	2356383015	WDIRUGQHYYJBHM-BQJFBPGXSA-N	309.362	0.540	0	1	DCAF	
C[C@@]12CCC[C@]3(C)C4=CC(=O)O[C@@H](O)[C@]45O[C@@H]5[C@@H](OC1=O)[C@@H]23	6500012	GEOBAHFMJINOOY-OQMNTFJPSA-N	306.314	0.677	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C1=O)c1ccccn1	100066806	UOHVZYYJHRCWBD-DXKHYMEDSA-N	309.325	0.780	0	1	DCAF	
CCOC(=O)c1ccc(NC(O)=C2C(=O)NC(=O)NC2=O)cc1	102677964	OPYCMMZIGLYNGX-UHFFFAOYSA-N	319.273	0.411	0	1	DCAF	
COc1cc(C=CC(=O)NCCCCNC(=N)N)ccc1O	2356664416	UBMDAKWARMURDL-UHFFFAOYSA-N	306.366	0.793	0	1	DCAF	
CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@H]2[C@@H](CCN2C)N1C	2356856581	SBJBSYBCIFTZPV-UMVBOHGHSA-N	310.442	0.138	0	1	DCAF	
CS(=O)(=O)N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1	8300228	ZQRAONLXGGRJDB-CABZTGNLSA-N	323.374	0.161	0	1	DCAF	biogenic
CCC(CC)O[C@@H]1C=C(P(=O)(O)O)C[C@H](N)[C@H]1NC(C)=O	38540546	MSIIIHISTLWEPM-YNEHKIRRSA-N	320.326	0.858	0	1	DCAF	in-vivo
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(C(=O)O)OCC1=O)O2	587407131	AJAHRGABLJTJON-HNNXBMFYSA-N	303.270	0.849	0	1	DCAF	
CC1(C)OC(=O)C(c2nc3c(S)nc(S)nc3[nH]2)=C1N	587255384	MOOCMFHYZYSZAJ-UHFFFAOYSA-N	309.376	0.936	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc(F)cc1	169353659	GODBNPVWGCZFKX-RYUDHWBXSA-N	321.308	0.668	0	1	DCAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C=C[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356415338	HPDSXPOBOUWZIN-GMVGDXACSA-N	324.373	0.804	0	1	DCAF	
CN(C)S(=O)(=O)Nc1cc([C@H](O)CNC2CC2)ccc1O	33824062	YIZGEBNTHPAUNT-CYBMUJFWSA-N	315.395	0.396	0	1	DCAF	
CO[C@@H]1C=C2[C@H](O)CN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@H]23)OCO5	2356470587	GPNGHAHASCWLMV-VBCDNDGESA-N	317.341	0.374	0	1	DCAF	
O=C(O)C[C@H](O)[C@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)O	2356285894	WZHTXSWUIFRTCQ-GWCFXTLKSA-N	310.258	0.237	0	1	DCAF	
N[C@H](C(=O)N1C[C@H]2C[C@@H]2C1)C12CC3C[C@@](O)(C1)C[C@@](O)(C3)C2	101097139	RDJSDNOYNNHIBP-FHXPKZLWSA-N	306.406	0.238	0	1	DCAF	
CCN(CC)c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])C[C@@H](N(C)C)C3	101636552	ZYJPPJSPXJKMQV-CYBMUJFWSA-N	317.393	0.377	0	1	DCAF	
COc1c(O)ccc2cc([C@H](O)[C@@H](O)C(C)(C)O)c(=O)oc12	14688846	DCMZJILQTBNYGX-GXFFZTMASA-N	310.302	0.672	0	1	DCAF	biogenic
CCCn1c2ccccc2n2c(=O)c(=O)n(CC(=O)O)nc12	13470501	ZEVDLWNKNMEOCH-UHFFFAOYSA-N	302.290	0.306	0	1	DCAF	
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C#N	13838825	ZCXDEZVPHKSUQT-KBPBESRZSA-N	301.346	0.832	0	1	DCAF	
Cc1cc(C)n2ncc(S(=O)(=O)N3CCN(C)CC3)c2n1	169318786	ZAJGISDHFCWABR-UHFFFAOYSA-N	309.395	0.282	0	1	DCAF	
Nc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	169361258	OYWPHBXBTYXLIT-VMCMIOBHSA-N	323.352	0.967	0	1	DCAF	
O=C(C1CCOCC1)N1CCOC[C@@H](Oc2cnccn2)C1	2356297986	IZQIDNFYJVCWPO-ZDUSSCGKSA-N	307.350	0.509	0	1	DCAF	
C[C@@H]1CCCC[C@H]1OC(=O)CCNC(=O)[C@H](N)CC(=O)O	27636731	ZPPAXJNPZODVPN-GMTAPVOTSA-N	300.355	0.417	0	1	DCAF	
C1=CC(c2noc([C@@H]3CCCN3)n2)=C[C](N2CCOCC2)N1	2356864950	QYTKJNVEIOMMCR-LBPRGKRZSA-N	302.358	0.816	0	1	DCAF	
CCS(=O)(=O)Cc1nc2ccccc2[n+]([O-])c1C(=O)NC	40465757	UXCLBQFPEOCAOB-UHFFFAOYSA-N	309.347	0.163	0	1	DCAF	
COCCN1C[C@H]2CCCO[C@@H]2[C@H](NC(=O)c2cnccn2)C1	299842349	MSMHOGICMIYEKH-YUELXQCFSA-N	320.393	0.332	0	1	DCAF	
COC(=O)NC(=O)C[C@@H]1C(=O)N(C)C(=O)c2ccc(F)cc21	13601339	CJAXWVNKRXKTPB-JTQLQIEISA-N	308.265	0.794	0	1	DCAF	
C[C@](CCCCn1cnc2c1NC=NC[C@@H]2O)(C(N)=O)C(=O)O	13807780	LWIYDZZBJFGEHO-XPTSAGLGSA-N	323.353	0.117	0	1	DCAF	
CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1N(C)C1CCCCC1	14944907	CJRHXCLZYDLFTK-RRFJBIMHSA-N	309.410	0.866	0	1	DCAF	
Nc1ncnc2c1ncn2[C@H]1O/C(=C(/F)Cl)[C@H](O)[C@@H]1O	27728281	XGUNXKSUYDVKHT-FEPSMUMOSA-N	301.665	0.037	0	1	DCAF	
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CCN)C(=O)O	58575954	LNQDVDAWSHFQEN-RYUDHWBXSA-N	315.414	0.482	0	1	DCAF	
CC(=O)N1[C@H](CN(C)C)C[C@@H]2CN(C(=O)c3ccno3)CC[C@@H]21	96088943	MADAQCJUWLMEGC-RDBSUJKOSA-N	320.393	0.688	0	1	DCAF	
O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NC[C@H]1CCCO1	247768705	MWEFAQMXOZMFMI-CWFCOSEVSA-N	318.373	0.479	0	3	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(F)c(Br)c2[nH]1	586893577	VTHYUDXICXWZFJ-SFYZADRCSA-N	319.086	0.943	0	1	DCAF	
NS(=O)(=O)c1cccc(NS(=O)(=O)C(F)(F)F)c1	13835277	LVBDQIGWYOEZEM-UHFFFAOYSA-N	304.271	0.596	0	1	DCAF	
Cc1c(Sc2cccc(O)c2)n(COCCO)c(=O)[nH]c1=O	6520164	UPUZXWXCBFZFMI-UHFFFAOYSA-N	324.358	0.668	0	1	DCAF	
Cc1ccccc1O[C@H](C)C(=O)NN1C(=O)CC(=O)N=C1S	6523277	UHXPGRFLRUYULT-SECBINFHSA-N	321.358	0.838	0	1	DCAF	
CCc1ccc2c(c1)[n+]([O-])c(NCCN1CCCCC1)n[n+]2[O-]	102262212	YLNFAEYHBCLKCN-UHFFFAOYSA-N	317.393	0.962	0	1	DCAF	
COCc1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)NC2CC2)nn1	2356298464	DVCRKHRAVJVYCM-BYCMXARLSA-N	319.409	0.414	0	1	DCAF	
CO[C@]12C[C@@]3(C)[C@H](O)[C@H]4O[C@H]4[C@@](C)(O)[C@@H]3CC1=C(C)C(=O)O2	238764199	HUCZJKIJFGRTPM-GYKDGRFLSA-N	310.346	0.512	0	1	DCAF	
CCCCN(CC(=O)NO)S(=O)(=O)c1ccc(OC)cc1	147717835	XLAGMSZUARKGHG-UHFFFAOYSA-N	316.379	0.991	0	1	DCAF	
O=C(O)C[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	95907564	LEDRVDABTSGIIU-TVYUQYBPSA-N	311.309	0.939	0	1	DCAF	
Cn1cccc1C(=O)NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@H]2C1=O)[C@@H]1C[C@@H]31	299812890	KMIXNGXFOCHOTL-FMTAVQCISA-N	311.341	0.723	0	1	DCAF	
COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31[C@H](O)CN(C)C2	15266131	YLFKDWVECRVHGB-CVGURMSBSA-N	303.358	0.821	0	1	DCAF	
CN1C(=O)C[C@@](CCN2C(=O)C=CC2=O)(c2ccccc2)C1=O	169316449	FKULREKRBNBQIN-KRWDZBQOSA-N	312.325	0.628	0	1	DCAF	
CO[C@H](CNc1ccccc1CO)n1cc(F)c(=O)[nH]c1=O	29128011	LBKVIWHFZNLZKI-GFCCVEGCSA-N	309.297	0.425	0	1	DCAF	
CCSCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O	2356707184	JIUPEEBXRLZXHN-NQMVMOMDSA-N	318.420	0.371	0	1	DCAF	
O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCCO4)C(=O)N12	34717637	RRXLDJWFWBTXTP-HXUAIIEXSA-N	305.315	0.890	0	1	DCAF	
CC(C)N1CCN(C(=O)c2coc(CN3CCOCC3)n2)CC1	38266354	XOTIWBWHFMJYFD-UHFFFAOYSA-N	322.409	0.673	0	1	DCAF	
CS(=O)(=O)c1ccc2nc3cc(C(=O)O)[nH]n3c(=O)c2c1	136594004	KQMBFQJMLJDGHN-UHFFFAOYSA-N	307.287	0.278	0	1	DCAF	
C[C@H]1CN(CCN2C[C@@H](C)N(C=O)C[C@H]2C)[C@H](C)CN1C=O	254045258	GCZCLZLARXQADG-FPCVCCKLSA-N	310.442	0.088	0	3	DCAF	
C[C@@H](C(=O)Nc1nncs1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	13139233	IEUCLRGZMXPIAP-CIQUZCHMSA-N	318.358	0.672	0	1	DCAF	
Cc1ncc(COP(=O)(O)O)c(CN[C@H](C)C(=O)O)c1O	2047235	WACJCHFWJNNBPR-SSDOTTSWSA-N	320.238	0.268	0	1	DCAF	in-vivo
Nc1nc(Cl)c2ncn([C@H]3C[C@H](O)[C@@H](CO)S3)c2n1	6585351	BHLMBNOPANEAOK-KVQBGUIXSA-N	301.759	0.419	0	1	DCAF	
CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1cnc[nH]1	8566803	QCTJQJCCKGQBRZ-CIQGVGRVSA-N	308.382	0.859	0	1	DCAF	
CCNc1ncnc2c1c(Cl)cn2COC(CO)CO	26145877	VKVDDEMCLLIKGP-UHFFFAOYSA-N	300.746	0.844	0	1	DCAF	
CC(C)=CC[C@H](O)C(C)=CCC[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	2356783122	KVQNAYKJHQZVPK-UVPYHEFZSA-N	300.395	0.912	0	1	DCAF	
CC(C)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1N(C)CCc1ccccn1	2356825052	HBJCPBRXVRSYOU-VVLHAWIVSA-N	323.437	0.043	0	1	DCAF	
COC(=O)c1cc(C(=O)OC)c(C(=O)OC)c(C(=O)OC)c1	32152242	RVSRYSJPDKQMMZ-UHFFFAOYSA-N	310.258	0.833	0	1	DCAF	
C[C@@]12C3=CC(=O)OCC3=C[C@@H]3OC(=O)[C@](C)([C@@H]31)[C@@H](O)[C@H]1O[C@H]12	238761149	UBQJSYFOVWBSFP-HLAKDXKESA-N	304.298	0.106	0	1	DCAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(N)ncc2[nH]1	587202738	GFQRIQJEMVGKOS-SECBINFHSA-N	304.354	0.619	0	1	DCAF	
CC1(C)OC(=O)C(c2nc3ccc(S(=O)(=O)O)cc3[nH]2)=C1N	587255402	NAQIHBAEMHIPFH-UHFFFAOYSA-N	323.330	0.815	0	1	DCAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(N)ccnc2[nH]1	586938062	IPEHNVMLCDDECS-SSDOTTSWSA-N	321.366	0.313	0	1	DCAF	
CC(C)(C)Cc1onc(OCC(=O)O)c1C[C@H](N)C(=O)O	13755635	PCUIJNKMRRQDSL-QMMMGPOBSA-N	300.311	0.681	0	1	DCAF	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]1O	2356344431	JOHLBVHVVBAEGN-LGARRYCISA-N	316.394	0.630	0	1	DCAF	
COC(=O)[C@@H]1C(=O)O[C@@H](c2ccc3c(c2)OCO3)[C@@H]1C(=O)OC	6385033	RDOWPZVKHBGDJT-UTUOFQBUSA-N	322.269	0.592	0	1	DCAF	
Nc1cc2c3c(cccc3c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	49037402	AIQPKXWIKLCGGM-GFCCVEGCSA-N	323.308	0.823	0	1	DCAF	
O=C(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O	95617970	WZHTXSWUIFRTCQ-UBYARMNVSA-N	310.258	0.237	0	1	DCAF	endogenous,in-man
CNC[C@H]1Oc2ccc(N)cc2C(=O)N([C@H](C)CO)C[C@@H]1C	95854739	WSNJSIDVSXIFLT-FIXISWKDSA-N	307.394	0.708	0	1	DCAF	
CCCCCC[S@](=O)CC(P(=O)(O)O)P(=O)(O)O	95582338	WCHKELVQXQOOHC-GOSISDBHSA-N	322.256	0.997	0	1	DCAF	
COC(=O)c1cc(Cl)c2[nH]c([C@@H](O)[C@@H](O)C(=O)O)nc2c1	586889518	MCIRGBZGTGUNNV-DTWKUNHWSA-N	314.681	0.482	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)Cc2nc3nc(O)nc(O)c3cc2[C@H]1C	587559451	IEMUGHCCQAQRSK-KBUNVGBDSA-N	317.301	0.844	0	1	DCAF	
O=C(NCCS(=O)(=O)NCc1cccnc1)c1ccccc1	4330298	OJKNMRFXITWQIF-UHFFFAOYSA-N	319.386	0.931	0	3	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@H]2O)n(C)n1	2356287729	OYFVRRZDGDMTRB-SPWCGHHHSA-N	316.361	0.131	0	1	DCAF	
OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1cccc2c(Cl)ccnc12	59149026	RULTZSPXXVPACP-VNHYZAJKSA-N	308.765	0.787	0	1	DCAF	
Cc1nc(N)sc1C(=O)N[C@H]1CN(CCO)C[C@@H]1C1CC1	91536624	YSBURUFMDNSCDT-MNOVXSKESA-N	310.423	0.466	0	1	DCAF	
C/C=C1\C[C@@H](C)[C@@H](O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	238758761	GDNOZPZFNGELHS-UXJWERFOSA-N	321.373	0.803	0	1	DCAF	
CS(=O)(=O)Nc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1	586951382	ZJWZYRFZDNDEAC-UHFFFAOYSA-N	321.318	0.803	0	1	DCAF	
OC[C@H](O)[C@@H](O)c1nc2ccc(Br)c(O)c2[nH]1	586887624	IPXYMBJFHTXYCE-IMTBSYHQSA-N	303.112	0.418	0	1	DCAF	
CC(C)C(=O)N1C[C@H]2COCCN2C2(C1)CN(C(=O)C1CC1)C2	2356455397	RFKYOIHLGOZRGZ-AWEZNQCLSA-N	321.421	0.176	0	1	DCAF	
[O-][n+]1cc(I)cc2nc(O)c(O)nc21	101494597	GYLZMIIEQMPGHI-UHFFFAOYSA-N	305.031	0.279	0	1	DCAF	
CC(C)=CCC[C@@H](C(=O)O)[C@@H]1CN(C[C@H](O)CCO)C(=N)N1	96915258	YBDFOLPJANBFKD-UPJWGTAASA-N	313.398	0.385	0	1	DCAF	
CC(=O)N1[C@H]2CCN(c3ncc(F)cn3)C[C@@H]2C[C@@H]1CN(C)C	299842263	FCXIRTXDBXCMRY-CFVMTHIKSA-N	321.400	0.993	0	1	DCAF	
CC(C)CN1CC[C@H]2[C@@H]1CCN2S(=O)(=O)c1cn(C)cn1	299842780	YIAJRBWDFYWICR-STQMWFEESA-N	312.439	0.913	0	1	DCAF	
Nc1ccc(Cc2nc3cccc(S(N)(=O)=O)c3[nH]2)cn1	587254152	HLEHVYFSWJJZGE-UHFFFAOYSA-N	303.347	0.778	0	1	DCAF	
Cn1nccc1CS(=O)(=O)Cc1nc2ccc(CO)cc2[nH]1	586923592	RJSMXNAZILDHLV-UHFFFAOYSA-N	320.374	0.904	0	1	DCAF	
NC(=S)CN1C(=O)c2ccccc2N/C1=C\N1CCOCC1	957877294	RSNNDHMXHGBFOI-GXDHUFHOSA-N	318.402	0.972	0	1	DCAF	
COc1cc2c(OC[C@@H]3CCC(=O)N3)ccnc2cc1C(N)=O	584640445	IUEIQDIJUPIDTQ-VIFPVBQESA-N	315.329	1.000	0	1	DCAF	
CCNC(=O)N1CCN2C(=O)N(Cc3nccn3C)C[C@@H]2C1	2356309912	YBBAMKPXUMGTIS-NSHDSACASA-N	306.370	0.071	0	1	DCAF	
Cc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)C(C)C)C3)c12	53298435	XWOXIQHSCKISQW-INIZCTEOSA-N	316.409	0.946	0	1	DCAF	
Cc1cc([C@@H]2CCCN(C(=O)CN3CCN(C)CC3)C2)n[nH]1	78902307	IPLYXCLJOADWLC-CQSZACIVSA-N	305.426	0.672	0	1	DCAF	
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3N)CC1	39632129	FXEWCKBCAASIPP-UHFFFAOYSA-N	320.324	0.304	0	1	DCAF	
Cn1c(=O)c2cc3c(nc2n(C)c1=O)-c1ccccc1NC(=O)C3	45392535	DCTSRNCETNCNSR-UHFFFAOYSA-N	322.324	0.794	0	1	DCAF	
CCCCCn1c(=O)c(C)cn([C@@H]2C[C@H](O)[C@H](CO)O2)c1=O	40719980	NKBLTVLVAKRXHE-AVGNSLFASA-N	312.366	0.149	0	1	DCAF	
COc1cccc2c(=O)n(CC(=O)C[C@H]3NCC[C@@H]3O)cnc12	43121998	IQFOQALABJBPRX-OLZOCXBDSA-N	317.345	0.087	0	1	DCAF	
C=C[C@]12COC(=O)C(=C)[C@@H]1[C@H](O)[C@H](C(=C)C(=O)OC)[C@H](O)C2	17420425	YTDYKYPXYRZGQN-ZPFNRVMVSA-N	308.330	0.359	0	1	DCAF	biogenic
COCOCC(=O)N1C(=O)C=CN(C(=O)OC)[C@H]1C(C)(C)C	82047654	MZDRHLDLEFVJRR-GFCCVEGCSA-N	314.338	0.930	0	1	DCAF	
NCC[C@@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1	95907596	GLCYOUAOVKLGDW-ZNMIVQPWSA-N	313.442	0.236	0	1	DCAF	
COCC1CCN(S(=O)(=O)N2C[C@@H](C)[C@@](C)(O)C2)CC1	91951337	IIGXPDZJDDCDAP-YPMHNXCESA-N	306.428	0.292	0	1	DCAF	
CN(C)S(=O)(=O)CCc1nc2cc3c(cc2[nH]1)OCC(=O)N3	586932245	XOMPTCQEDAVMKU-UHFFFAOYSA-N	324.362	0.328	0	1	DCAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cncnc2[nH]1	586940162	WGDAUQYMPFQOIN-SSDOTTSWSA-N	307.339	0.126	0	1	DCAF	
Cc1c(O)ccc2c1[C@@](C)(c1cn(C)nn1)N[C@H](C(=O)O)C2	963472320	PZZPHKLMZPUZBV-ZUZCIYMTSA-N	302.334	0.692	0	1	DCAF	
N[C@H](CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)=C(O)O	100386636	SCAODUGVDMRRCV-SNVBAGLBSA-N	310.306	0.528	0	1	DCAF	endogenous,in-vitro
O=C(O)C=C(c1coc2cc(O)ccc2c1=O)[C@H](O)CC(=O)O	2356517433	JWGIPNWTSPSMIA-LLVKDONJSA-N	320.253	0.802	0	1	DCAF	
COC(=O)C[C@@H]1CC[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1	95675745	FMDKDGDDTIJRQT-MELADBBJSA-N	307.346	0.888	0	3	DCAF	
CCCNC(=O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(cccc3=O)[C@@H]2N1CC	95797219	LVLKCEOMZOAXKB-RKLWJJNISA-N	319.405	0.358	0	1	DCAF	
O=C([C@H]1CCOC1)N1C[C@H]2CN(Cc3ccncc3)C(=O)[C@@H]2C1	299843715	WYRLMKXAVUCRDL-RRFJBIMHSA-N	315.373	0.535	0	1	DCAF	
Cc1cc(-c2nn[nH]n2)ccc1-c1cc(=O)c(O)c(C(=O)O)[nH]1	1857602907	XJHIKUWFTOCIRC-UHFFFAOYSA-N	313.273	0.934	0	1	DCAF	
CC(C)CC(=O)O[C@@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	26851326	AZOOEWLTPKNPLI-BQSNPHCVSA-N	304.339	0.174	0	1	DCAF	
CCCSC[C@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O	26974780	SMSLFFRQRVMFGA-PIEOMLNGSA-N	323.422	0.418	0	1	DCAF	
C=C[C@]12COC(=O)C(=C)[C@@H]1[C@H](O)[C@H](C(=C)C(=O)OC)[C@@H](O)C2	17420419	YTDYKYPXYRZGQN-CQLYOCRWSA-N	308.330	0.359	0	1	DCAF	biogenic
Cc1nc(C(N)=O)c(N)c2c1C(=O)N(Cc1ccccc1)C2=O	653755903	DWEMRBRFKBQKJX-UHFFFAOYSA-N	310.313	0.867	0	1	DCAF	
N=c1[nH]cc2nc(-c3cccnc3SCC(=O)O)nc-2[nH]1	586967874	HKXFQXIQKNQZJQ-UHFFFAOYSA-N	302.319	0.956	0	1	DCAF	
CCOC(=O)Cc1ccc2nc([C@@H](O)[C@@H](O)C(=O)O)[nH]c2c1	586887268	ILZRRAGHSNITTJ-NWDGAFQWSA-N	308.290	0.147	0	1	DCAF	
O=P(O)(O)C(CNC1CCCCCC1)P(=O)(O)O	3788128	YNEZLOSWTWYNTB-UHFFFAOYSA-N	301.216	0.980	0	1	DCAF	
CC[C@H](C)[C@H](N)C(=O)NCCCNCCCCNCCCN	13864548	SULUANATJLPBHI-GJZGRUSLSA-N	315.506	0.174	0	1	DCAF	
C[C@H]1CN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)C[C@@H](C)O1	207804149	MIEIZXDJFNCBAJ-DTORHVGOSA-N	309.347	0.774	0	1	DCAF	
O=C1C[C@@H](NCCCN2CCOCC2)C(=O)N1c1ccccc1	4164568	LFDATZMEIHUADJ-OAHLLOKOSA-N	317.389	0.630	0	1	DCAF	
Cc1cn([C@H]2CC=C(P(=O)(O)O)O[C@@H]2C)c(=O)[nH]c1=O	28763786	JTNJURZNNVOYIC-SFYZADRCSA-N	302.223	0.214	0	1	DCAF	
CCOC(=O)C[C@@H]1O[C@@H]2C[C@@H]3OCCC[C@@H]3O[C@H]2C[C@@H]1O	2356700006	QOOXATGTXYGKLY-LQSBQDLSSA-N	300.351	0.795	0	1	DCAF	
CCOC(=O)[C@H](C)Nc1nc(N2CCN(C)CC2)ncc1C	82202551	FAMNGKNNWJAKEB-LBPRGKRZSA-N	307.398	0.900	0	1	DCAF	
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O	261499113	XMEUQXQNFRSXLF-SUHUHFCYSA-N	317.345	0.084	0	1	DCAF	endogenous,in-vitro
CNC(=O)[C@@H]1Cc2ccccc2N1C(=O)CO[C@@H]1CCCOC1	473134462	COUWSGPKGVOOTO-HIFRSBDPSA-N	318.373	0.886	0	1	DCAF	
C=CS(=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1	474609759	URRXSHLGWLQOEC-UHFFFAOYSA-N	324.406	0.899	0	1	DCAF	
Cn1cc(CN2C[C@H]3OCCN(c4ncccn4)[C@@H]3C2)cn1	299843563	UDKVIHISUNYYTI-ZIAGYGMSSA-N	300.366	0.300	0	1	DCAF	
CN1CCc2cnn(C)c2[C@]12[C@H]1[C@H]3C[C@@H]4[C@H]1[C@]1(C(=O)O)[C@@H]2[C@H]3[C@@H]41	963954220	IIPXUTWFRAXLNV-VDHBEPBISA-N	311.385	0.946	0	1	DCAF	
CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NCc1ccccn1	2356314606	XJTFVGSQBCISJE-AAVRWANBSA-N	307.350	0.452	0	1	DCAF	
CC[C@@H]1C(=O)CCCCN2CC[C@@]3(OC(=O)[C@H](C)[C@@H]3[C@@H]1O)C2=O	2356418053	VZKGMGRBYGXXIX-YAQWBVNKSA-N	323.389	0.907	0	1	DCAF	
O=C1NCCN(CC2CCN(CCc3ccccc3)CC2)C1=O	61924318	HZNIBZHLMQREBV-UHFFFAOYSA-N	315.417	0.900	0	3	DCAF	
N=C(N)NCC/C=C1\NC(=O)N(/C=C/c2ccc(O)cc2)C1=O	48999177	BRHUBARRWPTWNX-MMYPVXKMSA-N	315.333	0.672	0	1	DCAF	
COc1cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc2cccc(O)c12	45288349	PXAQGWCOXJEGQN-MIGQKNRLSA-N	322.313	0.372	0	1	DCAF	
N[C@@H]1CC[C@@H](CCn2cc(C3(O)CCCC3)nn2)O[C@H]1CO	95678449	YQJUMYRMLUKMMH-XQQFMLRXSA-N	310.398	0.297	0	1	DCAF	
COC(=O)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2n1	587971229	WSBZWYIVFYQREV-RNLVFQAGSA-N	305.246	0.243	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2ccnc(Br)c2[nH]1	586886633	FVTUMQSUIQVHAY-RITPCOANSA-N	302.084	0.199	0	1	DCAF	
Cn1ncc2c(NCCO)nc(NCCn3cccn3)nc21	1772640623	OOLFYYOCPXQXBS-UHFFFAOYSA-N	302.342	0.076	0	1	DCAF	
O=C(NCc1ccc(F)cc1)c1nc2n(c(=O)c1O)CCC2	3842372	XHEKDFUSKMFJIZ-UHFFFAOYSA-N	303.293	0.964	0	1	DCAF	
CO[P@@](=O)(O)OC[C@@H]1C=C[C@@H](n2ccc(N)nc2=O)O1	58558961	MMQMEINXHDFGRC-CBAPKCEASA-N	303.211	0.043	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCC2CCCC2)[C@@H]1O	2356297487	VCOCRKQGEJTVKA-OWYFMNJBSA-N	307.394	0.997	0	1	DCAF	
O=C1CS[C@@H](c2cccc(O)c2)N1CCN1CCNCC1	103197065	WYYAJEPBMDCRNV-HNNXBMFYSA-N	307.419	0.871	0	1	DCAF	
CC(C)(C)NC[C@@H](O)c1ccc(O)c(CS(C)(=O)=O)n1	39220460	POCBNURSICXWCO-GFCCVEGCSA-N	302.396	0.753	0	1	DCAF	
COc1cc(/C=C2\SC(=O)N(CC(N)=O)C2=O)ccc1O	40939657	DCIROTGVPPLGDU-YHYXMXQVSA-N	308.315	0.922	0	1	DCAF	
CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C=C[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	238759467	HPDSXPOBOUWZIN-OICINWPFSA-N	324.373	0.804	0	1	DCAF	
CCSC[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@H]1O	261180034	VWBWUCDQZUSUQC-MGCVSALHSA-N	309.395	0.028	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc(-c2nc3c(O)ncnc3[nH]2)o1	586931444	UFSLUKCZJDSVDO-UHFFFAOYSA-N	309.307	0.569	0	1	DCAF	
CNS(=O)(=O)NCc1nc2ccc3nc(C)ccc3c2[nH]1	586943541	ZXYLKLMBBXEEHC-UHFFFAOYSA-N	305.363	0.973	0	1	DCAF	
CCC(C)=COc1ccc(C[C@H]2NC(=O)[C@@H](CO)NC2=O)cc1	2356487731	JSUUDYDMJBXBJC-HUUCEWRRSA-N	318.373	0.897	0	1	DCAF	
NCC(=O)N[C@@H](Cc1ccccc1)[P@](=O)(O)CCC(=O)O	26834670	NEZKHPMODGRMDG-GFCCVEGCSA-N	314.278	0.375	0	1	DCAF	
Nc1nc2nc(C(=O)NCCc3cccs3)cnc2c(=O)[nH]1	84688603	QUMXUWOZWVBTLE-UHFFFAOYSA-N	316.346	0.329	0	1	DCAF	
CNC(=O)[C@H]1C[C@H]2CN(Cc3c(C)noc3C)C[C@@H]2N1C(C)=O	299843087	MDDYJJCGIVWENE-CFVMTHIKSA-N	320.393	0.459	0	1	DCAF	
NCCOCCOCCc1nc2cc(F)cc(C(=O)O)c2[nH]1	587246249	NGNBHGYHGULYAK-UHFFFAOYSA-N	311.313	0.935	0	1	DCAF	
NC(=O)NCCC[C@H](N)c1nc2c(S)nc(S)nc2[nH]1	587259753	MHBFKRLJAWKRQC-BYPYZUCNSA-N	313.412	0.379	0	1	DCAF	
O=C1CN(c2nc3nonc3nc2N2CCCCCC2)CCN1	11999983	BVMFXHSLPGLYPF-UHFFFAOYSA-N	317.353	0.329	0	1	DCAF	
CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)[C@@]1(O)CCCCO1	26949726	ZHZPGEYPQOWIHH-IAQYHMDHSA-N	313.350	0.389	0	1	DCAF	
CNC(=S)Nc1ccc(-c2nc(N)n(C(=S)NC)n2)cc1	26822542	YCQOPOIWRUBIBC-UHFFFAOYSA-N	321.435	0.796	0	1	DCAF	
O=C(N[C@@H](Cn1cncn1)CP(=O)(O)O)c1ccccc1	26170206	GOEZJXHWQUQGEI-NSHDSACASA-N	310.250	0.254	0	1	DCAF	
COC1=N[C@](OC)(C(C)C)C(=O)N[C@@]1(O)[C@H](O)c1ccccc1	34645764	GOQWKAOJTXJMMW-WQVCFCJDSA-N	322.361	0.582	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1nncs1	195336170	IVHYUQDKEMZHSK-BGZDPUMWSA-N	319.346	0.424	0	1	DCAF	
CC1=C(c2ccc3c(O)nc(O)nc3n2)Cn2ncnc2N1C	587556193	ULDZJORUBNDMGD-UHFFFAOYSA-N	311.305	0.909	0	1	DCAF	
C=c1[nH]n(C(=O)c2ccccc2O)c(=O)/c1=C/c1ccc(O)cc1	169715654	LPNRQIJXZPRLJS-XNTDXEJSSA-N	322.320	0.515	0	1	DCAF	
COc1ccc2c(c1)OC(N)=C1C(=O)N(CCO)C(=O)C[C@H]12	206392500	IRDYTQCBDNOWFH-JTQLQIEISA-N	304.302	0.093	0	3	DCAF	
COC(=O)Cn1c(O)nc2cn(-c3cccc(C)c3)c(=O)n21	1857585794	BYHFZEBWPSTSJK-UHFFFAOYSA-N	302.290	0.474	0	1	DCAF	
COC(=O)[C@]12Oc3cccc(O)c3C(=O)[C@@H]1[C@H](O)C[C@H](C)[C@H]2O	2356665812	OFCZYAPTCLNKHM-FHHNZTPPSA-N	322.313	0.257	0	1	DCAF	
CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@H]1[C@H]2C=CC=C[C@@](O)(O2)[C@@H]1C	2356720905	NCXFWJLAEBFDMA-SUFGLOSWSA-N	306.314	0.865	0	1	DCAF	
Cc1[nH]n(-c2ccccc2)c(=O)c1/C=C1\NC(=S)NC1=O	136726301	PYBFPSWAEWBMOY-XFFZJAGNSA-N	300.343	0.819	0	1	DCAF	
Cn1c(=O)c2cc3c(nc2n(C)c1=O)-c1ncccc1NC(=O)C3	45366301	LETMVVXGKMZTGX-UHFFFAOYSA-N	323.312	0.189	0	1	DCAF	
CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C(=O)NC1CC1	49034884	ZZKBPEMTNXJNCY-OCCSQVGLSA-N	323.393	0.686	0	1	DCAF	
COc1ccc2c3c1O[C@H]1[C@@H](O)[C@H](O)C[C@H]4[C@@H](C2)N(C)CC[C@]314	96910740	BJQNUZBUEACKKM-UVYLXKOISA-N	317.385	0.696	0	1	DCAF	
COC(=O)C1=C[C@H](O)[C@@]23C[C@@H]1[C@@](C)(CO)[C@H]2CC[C@H]3C(=O)OC	238767926	RPRKMIRJBCDBPO-KXZQCOSOSA-N	324.373	0.664	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2cncc(Br)c2[nH]1	586923358	SCCQRTVNLXGNQY-YFKPBYRVSA-N	321.071	0.898	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc(OC)c(OC)cc2[nH]1	586942969	SOJUXZAQOWHYQF-UHFFFAOYSA-N	300.340	0.134	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@](C)([C@@H](O)[C@H](O)CO)CC2=O	587484342	SYYWFPGUUCWJSP-KBMXLJTQSA-N	310.346	0.783	0	1	DCAF	
C[C@H](O)[C@@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O	1772631145	GOICRUJVOCVGKW-MWMADONQSA-N	314.292	0.520	0	1	DCAF	
CC1(C)CC(=O)c2c(ccc(C(=O)C[C@@H](CO)NC=O)c2N)O1	15248705	ZSARLQOBZZVZSB-VIFPVBQESA-N	320.345	0.692	0	1	DCAF	endogenous,in-man
N=C(N)c1ccc(C2=NO[C@@H](CC(=O)NCCC(=O)O)C2)cc1	3812360	NENLGQJHPDXGES-LLVKDONJSA-N	318.333	0.445	0	1	DCAF	
Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1CCNC(=O)[C@H]1[C@H](O)O3	14692641	FMSDYYNCMGQCLN-BUVGNMRMSA-N	317.297	0.738	0	1	DCAF	biogenic
C/C(=C/C(=O)Nn1c(O)nnc1Cc1ccccc1)C(=O)O	31871131	KCKVGQAUIGERGO-CLFYSBASSA-N	302.290	0.676	0	1	DCAF	
CCc1nc(C(=O)NCC(=O)N[C@@H]2CCCCNC2=O)cs1	82071994	NKDAXDCXNFTQGE-SECBINFHSA-N	324.406	0.220	0	1	DCAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NCC1CC1	95904312	MQVWIFZUWSBIEA-MCIONIFRSA-N	308.378	0.113	0	1	DCAF	
CCCS(=O)(=O)NCCCCCNS(=O)(=O)CCC	103214960	RJFPSJOEWBBPCS-UHFFFAOYSA-N	314.473	0.816	0	1	DCAF	
Cn1cc(-c2nc3nc(O)nc(O)c3cc2CC(=O)O)cn1	587557881	MHBLBARUQZSAIL-UHFFFAOYSA-N	301.262	0.464	0	1	DCAF	
CC(=O)N1CCN(c2cncc3sc(C(N)=O)c(N)c23)CC1	621429213	FSFFPHUXNZAZHN-UHFFFAOYSA-N	319.390	0.646	0	1	DCAF	
NCc1cc(=O)c2cc(C(=O)N3C[C@H](O)[C@@H](F)C3)ccc2o1	1857578387	CJRCSDIDIOQTHD-AAEUAGOBSA-N	306.293	0.407	0	1	DCAF	
Nc1ncnc2c1ncn2C[C@H](O)C(=O)OC1CCCCC1	26723036	ZLYFUAKSNHFQNX-JTQLQIEISA-N	305.338	0.645	0	1	DCAF	
COC(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](N)CC(=O)O	27649407	LLFTWBBVRSIOCK-GHMZBOCLSA-N	300.355	0.417	0	1	DCAF	
CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	29411258	IBOHPBGICFUISW-UAXVXCKYSA-N	312.369	0.591	0	1	DCAF	
CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2cccn2C)[C@@H]1O	2356866562	VNYOVBWCJZAAMT-YXMSTPNBSA-N	309.410	0.310	0	1	DCAF	
CN(C)CCNc1n[n+](=O)c2c3c(ccc2n1O)OCCC3	40410364	BLMCKGPDXFTMED-UHFFFAOYSA-N	306.346	0.487	0	1	DCAF	
Cc1ccc([C@H]2CC[C@](C(=O)O)([C@@H](O)[C@@H](N)C(=O)O)N2)cc1	40933962	ZXLSVBTYRRIZPN-MCYUEQNJSA-N	308.334	0.016	0	1	DCAF	
COC(=O)C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@H](CO)O1	95675457	GVTOYTHYWUUIIC-IHRRRGAJSA-N	305.330	0.664	0	1	DCAF	
Cc1ccnc2c1CCN[C@@H]2c1cn(S(=O)(=O)N(C)C)cn1	963071571	JVPAUNCTAYOGDB-CQSZACIVSA-N	321.406	0.476	0	1	DCAF	
COc1ccc([C@H](O)[P@](=O)(O)CC[C@H](N)C(=O)O)cc1	1772637039	RIRXMHQEWQHWPO-CMPLNLGQSA-N	303.251	0.759	0	1	DCAF	
CC(C)(C)[N@]1C[C@@H]1CNC(=O)C(=O)NC[C@@H]1C[N@@]1C(C)(C)C	1857623965	NCZAFBKFSHVMFZ-BINDOVRGSA-N	310.442	0.184	0	1	DCAF	
O=C(CP(=O)(O)O)N[C@@H](c1ccccc1)P(=O)(O)O	28104973	SAPRIDLVEWIRCQ-SECBINFHSA-N	309.151	0.157	0	1	DCAF	
CO[C@@H]1C[C@@H](O)C(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1	14860647	XXNXFWDNPYKFDJ-YRGRVCCFSA-N	322.317	0.020	0	1	DCAF	biogenic
C[C@H](NS(=O)(=O)N(C)C)c1nc2c(C(N)=O)cccc2[nH]1	40412510	RYLVEYRGUVPSIK-ZETCQYMHSA-N	311.367	0.119	0	1	DCAF	
COc1cc(/C=C/C(=O)OS(=O)(=O)O)cc(OC)c1O	95626131	LAHUBJBDDCZJTK-ONEGZZNKSA-N	304.276	0.769	0	1	DCAF	in-man
Cn1cc(N2C[C@H]3CN(CC4CCOCC4)C[C@@H]3C2=O)cn1	299841884	AVYZXIMCSOHZFV-HIFRSBDPSA-N	304.394	0.741	0	1	DCAF	
CCOC(=O)C(C(=O)OCC)c1ccc2c(O)nc(O)nc2n1	587559558	KNYAEOXQXURQBX-UHFFFAOYSA-N	321.289	0.646	0	1	DCAF	
COC(=O)C[C@@H]1C(C(=O)OC)=CO[C@@H](C)[C@@H]1C(OC)OC	1857642236	OMADVTZPKKVGOV-SBMIAAHKSA-N	302.323	0.876	0	1	DCAF	
O=C(O)C(CCCCn1cnc2c1NC=NC[C@H]2O)C(=O)O	13807740	NPSZSLTWVAUNIG-SECBINFHSA-N	310.310	0.326	0	1	DCAF	
COC(=O)c1cc(S(N)(=O)=O)ccc1SCCCO	13825327	SYBOVEKRUUVUTO-UHFFFAOYSA-N	305.377	0.595	0	1	DCAF	
CN(C)C(=O)COc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1	16954281	GXMMOQYASWEHIX-UHFFFAOYSA-N	318.381	0.339	0	1	DCAF	
CC(C)(C)CN[C@@H]1CO[C@@H](CNC(=O)c2ccncc2)[C@H]1O	2356320741	HMRRVJOEUHHCAB-RDBSUJKOSA-N	307.394	0.575	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NC2CCOCC2)[C@H]1O)c1ccccc1	2356287948	SQIJMTJHSAJAKI-HRCADAONSA-N	320.389	0.313	0	1	DCAF	
COc1ccc(S(=O)(=O)N2CCOC[C@@H](OC)C2)cc1	2356301381	AFZRGRGTVCGVAF-LBPRGKRZSA-N	301.364	0.731	0	1	DCAF	
CNC(=O)C1(N2CCC[C@@H]2C(=O)N2CCCC2)CCOCC1	2356736689	IMVXLOPYVKUAPS-CYBMUJFWSA-N	309.410	0.368	0	1	DCAF	
CC(C)=CC[C@H](O)/C(C)=C/CO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	238747971	QBKWSKLQLMCHEU-UEAYSTNJSA-N	302.367	0.106	0	1	DCAF	
O=C(NCCc1cnc2nc(O)nc(O)c2c1)C1CCOCC1	587556086	UQFVXOFIRGHLJU-UHFFFAOYSA-N	318.333	0.521	0	1	DCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587235826	QIBUJEDYPHOOPO-DTWKUNHWSA-N	322.390	0.663	0	1	DCAF	
Nc1ccc(-c2ccc3nc([C@@H](O)[C@H](O)CO)[nH]c3c2)cc1N	586889340	KRRMIJKQMIEDPS-CABCVRRESA-N	314.345	0.781	0	1	DCAF	
CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1c1ncc[nH]1	13645215	OXAUCDOFOIDGRU-YVECIDJPSA-N	308.382	0.859	0	1	DCAF	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21	169299338	PVFHPTHINWHKPS-YMEQNVIZSA-N	320.345	0.867	0	1	DCAF	
CC(C)=CCC[C@@H](C)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356392390	BGAILLKFXBSPRD-VJQRDGCPSA-N	318.410	0.576	0	1	DCAF	
CCCNc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)S1	27628893	ZQBUKPZOZDBCII-HLTSFMKQSA-N	324.410	0.588	0	1	DCAF	
C1=CC(c2noc([C@H]3CCCN3)n2)=C[C](N2CCOCC2)N1	2356864949	QYTKJNVEIOMMCR-GFCCVEGCSA-N	302.358	0.816	0	1	DCAF	
O=C1N[C@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)N2CCC[C@H]12	13430133	ITINUQXUQFAVER-NXEZZACHSA-N	305.290	0.332	0	1	DCAF	biogenic
COc1ccc2[nH]nc(-c3cc(N4CCNC(=O)C4)ncn3)c2c1	225556879	PGEDEZJNMIRJKF-UHFFFAOYSA-N	324.344	0.965	0	1	DCAF	
CC(=O)N[C@@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO	95906865	YUPASXVMZIVORB-OAGGEKHMSA-N	324.421	0.894	0	1	DCAF	
OC[C@@H]1O[C@H](c2scc3c(=S)[nH]cnc23)[C@@H](O)[C@H]1O	299815656	WNIQCHQWBKTBCU-ZITKLIBNSA-N	300.361	0.508	0	1	DCAF	
Cc1nc[nH]c1CN1C[C@H]2OCCN(c3ncccn3)[C@@H]2C1	299842416	PXMVKGNPOHUVJL-ZIAGYGMSSA-N	300.366	0.598	0	1	DCAF	
O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@@]2(CCCNC2=O)N1	963220633	FDAZCGKSJORVKW-WMLDXEAASA-N	311.341	0.939	0	1	DCAF	
O=C(O)c1ccc(CO[C@@]2(C(=O)O)C=C[C@@H](O)[C@H](O)C2)cc1	13531578	GFNIEDZYXVWBOK-JMSVASOKSA-N	308.286	0.407	0	1	DCAF	
C[C@H](N)[C@@H](CCCCCC(=O)O)NC(=O)OP(=O)(O)O	2046974	UJJZZEABROBUCE-JGVFFNPUSA-N	312.259	0.556	0	1	DCAF	in-vivo
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1nncs1	4268710	SVMRWIPMKGVEKH-MBLNEYKQSA-N	304.331	0.284	0	1	DCAF	
CC(C)CC[C@H](N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)O	26955920	AXVDQOXRBHQTCS-GRYCIOLGSA-N	314.382	0.930	0	1	DCAF	
O=C1C[C@H](CO)[C@@H]([C@@]2(CO)CC(=O)c3c(O)cccc3O2)O1	2356845591	OGMRIRZMHVEYTP-YIUPMNOESA-N	308.286	0.013	0	1	DCAF	
CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)O	16922024	SNCGLOFQGSWIHA-JQWIXIFHSA-N	301.364	0.586	0	1	DCAF	biogenic
COC(=O)CCNc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C	82204016	DQWZCLRAUYDETQ-LLVKDONJSA-N	321.381	0.462	0	1	DCAF	
COC(=O)C[C@@H]1C=C[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1	199226120	YXLKHNCFXAMHAQ-YNEHKIRRSA-N	306.318	0.059	0	3	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3CN[C@H](C(=O)O)[C@H]31)O2	587402500	YMEVSHYZVHYTFF-APYCWTHJSA-N	302.330	0.974	0	1	DCAF	
OC[C@H](O)[C@H](O)c1nc2ccc(Br)c(F)c2[nH]1	586893385	XNWUXIHBYXOVBL-RCOVLWMOSA-N	305.103	0.851	0	1	DCAF	
[CH2][C@H](CNC(=O)c1ccccc1OCC(=O)O)OCCOC	1549603173	KKWCWIOLGXFHAG-LLVKDONJSA-N	310.326	0.745	0	1	DCAF	
CC(C)CC[C@@H](N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)O	26955889	AXVDQOXRBHQTCS-QJPTWQEYSA-N	314.382	0.930	0	1	DCAF	
CCc1cn(C[C@@H](NC(=O)C(C)(C)C)C(=O)O)c(=O)nc1O	2356286454	VUENIEOTWLLBBP-SECBINFHSA-N	311.338	0.127	0	1	DCAF	
CC(=CC=C[C@H](C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	2356488671	VZFRNCSOCOPNDB-ZPFDUUQYSA-N	311.334	0.973	0	1	DCAF	
C[C@]12CCC[C@@]3(C)C(=O)O[C@H]([C@@H]13)[C@@H](O)[C@@]1(O)COC(=O)C=C21	2356505277	YSEQPMYIGMORKQ-MSLYRXCPSA-N	308.330	0.313	0	1	DCAF	
COC(=O)CCNc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C	82203986	QJSBKBGZUDTRKZ-LBPRGKRZSA-N	321.381	0.475	0	1	DCAF	
O=C(NC[C@H]1CC[C@H]2[C@H](CN2C(=O)C2CC2)O1)c1cnccn1	95866444	NDRNZLMBOBANSU-XBFCOCLRSA-N	316.361	0.375	0	1	DCAF	
CNS(=O)(=O)c1cc(-c2nc3cnc(OC)cc3[nH]2)n(C)c1	586947671	ZKSCTJVNQTZFHY-UHFFFAOYSA-N	321.362	0.880	0	1	DCAF	
COC(=O)[C@H]1ON2[C@@H]([C@@H]1C(=O)OC)C(C)(C)N(O)C2(C)C	17248961	BYNJICXHRDPBEI-VGMNWLOBSA-N	302.327	0.153	0	1	DCAF	
CC(C)=CC(=O)N=c1ccn([C@H]2C[C@@H](O)[C@H](O)[C@@H](C)O2)c(O)n1	1857565955	TYKNEQGBFJLSFS-DMTCVQMQSA-N	323.349	0.011	0	1	DCAF	
O=S(=O)(NC[C@@H]1Cn2ccnc2CO1)c1ccc(F)cc1	2356387281	NNFBGWGEBPFTCV-LLVKDONJSA-N	311.338	0.900	0	1	DCAF	
O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NC[C@H]1CCCO1	101730262	MWEFAQMXOZMFMI-ZZVJUGKHSA-N	318.373	0.479	0	3	DCAF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@H](N)CC[C@@]3(O)[C@H]1C5	29399592	KMVAXAKRXABEMD-BGMJHJHJSA-N	302.374	0.503	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccc(F)cc2)[C@H]2CO[C@@H](O2)[C@@H]1N1CCCC1	2356825823	HUBQPIYXPUIXAS-HHARLNAUSA-N	322.380	0.864	0	1	DCAF	
CC(C)C[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@H](C)O	137867989	GUUJALLPQBZBHH-ZIEJDFEHSA-N	313.394	0.063	0	1	DCAF	
N[C@@H](CC[P@@](=O)(O)[C@@H](O)c1ccc(C(=O)O)cc1)C(=O)O	143767180	ADCBPOFFPQYZOO-JOYOIKCWSA-N	317.234	0.448	0	1	DCAF	
COCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(C)=O	95895474	PFGJEKXKDGQORB-IIAWOOMASA-N	306.362	0.124	0	1	DCAF	
CCc1ccc(CCP(=O)(O)O)c(C[C@@H](N)C(=O)O)c1	13901600	UNYJGRRRRPSGGU-GFCCVEGCSA-N	301.279	0.924	0	1	DCAF	
CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1N1[C@H]2CCC[C@H]1CC2	100370930	CBIVFZXLBGGJIX-BTFPBAQTSA-N	307.394	0.619	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2cnc[nH]2)[C@H]1O)c1cccs1	2356288182	XUARAPKKDGGNDT-GMXVVIOVSA-N	322.390	0.119	0	1	DCAF	
CC(=O)N1C[C@H]2COCCN2C2(C1)CN(C(=O)C(C)(C)C)C2	2356289801	ZUABLRQWEICUAP-ZDUSSCGKSA-N	309.410	0.176	0	1	DCAF	
C[C@@H](C(=O)Nc1nncs1)N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1	100788157	IEUCLRGZMXPIAP-WYCDGMCDSA-N	318.358	0.672	0	1	DCAF	
N=C(N)NCCC=C1NC(=O)N(C=Cc2ccc(O)cc2)C1=O	2356449891	BRHUBARRWPTWNX-UHFFFAOYSA-N	315.333	0.672	0	1	DCAF	
CC(C)C[C@H](NC(=O)c1cccs1)C(=O)N[C@H]1COCC1=O	26145247	XCXGLDNYEHSRDA-QWRGUYRKSA-N	324.402	0.977	0	1	DCAF	
C[C@@H]1O[C@H](CC(=O)O)C[C@H]2C(=O)c3cccc(O)c3C(=O)[C@]12O	2004778	IRFITFGOKXSNHV-XWOGORRQSA-N	320.297	0.771	0	1	DCAF	biogenic
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](O)N(C[C@@H]2O)[C@@H]3C1)OCO5	6040943	ZSTPNQLNQBRLQF-HAULQKHUSA-N	317.341	0.678	0	1	DCAF	biogenic
COCCn1c(=O)c(NCC2CC2)c2n(c1=O)C[C@@H](C(C)C)N2	82224162	WQMXRFZWMLBLMX-LBPRGKRZSA-N	322.409	0.928	0	1	DCAF	
CN1[C@H](Cn2cncn2)C[C@@H]2CN(C3CCOCC3)CC[C@@H]21	96064394	FOKVAWIEBVLNGB-KBMXLJTQSA-N	305.426	0.852	0	1	DCAF	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2c[nH]c(=N)[nH]c-2n1	587232089	SVEZVWXMFWXKTO-VHSXEESVSA-N	318.381	0.753	0	1	DCAF	
Nc1nc2c(ncn2/C=C2/C[C@@]23CC[P@](=O)(O)OC3)c(=O)[nH]1	43014663	JFCZPOQIPQOUOE-DJFZKKHWSA-N	323.249	0.539	0	1	DCAF	
C[C@H]1CC[C@H](O)[C@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1	13412719	UCLREHMXXQTUHT-KPXOXKRLSA-N	324.329	0.660	0	1	DCAF	
CCNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)C1CCCC1	169317082	QOBAKTRLKDEIQD-ZDUSSCGKSA-N	311.426	0.960	0	1	DCAF	
CCCCOC(=O)[C@H](COC(C)=O)NC(=O)c1ccc[nH]c1=O	53313685	CYUFVSQAZJBVIE-LBPRGKRZSA-N	324.333	0.380	0	1	DCAF	
CN1CCN([C@H]2COC[C@@H]3CN(Cc4cccnc4)C[C@@H]32)CC1	96064814	AVUBOFITLBRUCC-BZSNNMDCSA-N	316.449	0.776	0	1	DCAF	
CN(C)C(=O)Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587197250	NCMGFHOXGSLRLB-UHFFFAOYSA-N	310.379	0.444	0	1	DCAF	
N[C@H](Cc1ccccc1)C1=CS(=O)(=O)CCS1(=O)=O	1772642269	DZZLWUIPTILNOX-LLVKDONJSA-N	301.389	0.241	0	1	DCAF	
NCc1cc(=O)c2cc(C(=O)N3C[C@H](O)[C@H](F)C3)ccc2o1	1857580542	CJRCSDIDIOQTHD-YPMHNXCESA-N	306.293	0.407	0	1	DCAF	
CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@H]2O1	2356294466	PBVCLGWERKETMR-CNBXADPUSA-N	312.410	0.329	0	1	DCAF	
CC1(C)O[C@@H]2[C@H](O1)[C@H]1OC(C)(C)O[C@H]1O[C@@H]2CNCCCN	28712483	AJQHCHCHVNDIJG-KSSYENDESA-N	316.398	0.321	0	1	DCAF	
N[C@@H]1N[C@H](N)[C@@H]2C[C@@H](CN3CC[C@@H]4CCCC[C@@H]43)CC[C@H]2N1	263620499	HDQIGGQUKAQTGU-HIXZSHCBSA-N	307.486	0.756	0	1	DCAF	in-vitro
Cc1cc(CN2CC[C@@]3(C[C@@H](OCC(=O)N(C)C)CO3)C2)no1	299842869	JNQHMHNFIAHTII-GDBMZVCRSA-N	323.393	0.821	0	1	DCAF	
C[C@H](C(=O)O[C@H](O)[C@@H](O)[C@H](O)CCO)c1c[nH]c2ccccc12	2356393947	YORRNUUCBAOIGW-JAXMGHNFSA-N	323.345	0.237	0	1	DCAF	
COC(=O)[C@@H]1CC2=C(CN1C1CCN(C(C)=O)CC1)N(C)[CH]N2	2356833331	PAULPZAVSLKELK-AWEZNQCLSA-N	321.401	0.110	0	1	DCAF	
CN1C(CCO[n+]2ccc(C(N)=O)cc2)=CC=C/C1=C/N=O	210404103	ODFXUAQKTBQBTK-KAMYIIQDSA-O	301.326	0.885	0	1	DCAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cnncc2[nH]1	586937339	CPIYRTUYBWKKHR-SSDOTTSWSA-N	307.339	0.126	0	1	DCAF	
COCCN1C[C@H](C(C)C)n2cc(C(=O)O)c(=O)c(O)c2C1=O	1857618366	SJLCEXBIEAPDMQ-SNVBAGLBSA-N	324.333	0.551	0	1	DCAF	
CC(C)Oc1ccc2c(c1)[n+]([O-])c(NCCN(C)C)n[n+]2[O-]	102204391	PQFYOSHDUSNICI-UHFFFAOYSA-N	307.354	0.262	0	1	DCAF	
O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])c1ccccc1	44416733	OBKUCPSKVLEDET-DTWKUNHWSA-N	303.183	0.721	0	1	DCAF	
Cn1nnc2c1[C@H](COCC1CC1)CN(C(=O)[C@H]1CCCO1)C2	96068830	PXBMZDOMLGDFCT-GXTWGEPZSA-N	320.393	0.847	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@H](O)COP(=O)(O)O)O2	587408458	NAKYYIPTNCIMHM-MNOVXSKESA-N	317.234	0.381	0	1	DCAF	
O=C1NC(=O)C(C(=O)Nc2cccc(Cl)c2Cl)C(=O)N1	1772644043	XMGNMMGJTYBUKF-UHFFFAOYSA-N	316.100	0.914	0	1	DCAF	
O[C@@H]1[C@H](NCc2cccs2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356295126	FULLBSPONYIGLL-KSTCHIGDSA-N	307.375	0.760	0	1	DCAF	
O=C1CS[C@H](c2ccc(O)cc2)N1CCN1CCNCC1	103197067	NCUXFFUTNBASCI-OAHLLOKOSA-N	307.419	0.871	0	1	DCAF	
NC(=O)C[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O	100386118	WYQLPXGICTVBSV-SNVBAGLBSA-N	318.333	0.314	0	1	DCAF	endogenous,in-vitro
C[C@@H]1O[C@@H](O[C@@H](C)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)[C@@H](O)C[C@@H]1O	61945010	CRDTYOQQNXWUKU-MNOXRZQMSA-N	302.367	0.932	0	1	DCAF	
NNC(=O)c1nc(CS(=O)(=O)c2ccc(Cl)cc2)no1	39243490	NLMARJHZKSSHDD-UHFFFAOYSA-N	316.726	0.300	0	1	DCAF	
CC(C)n1cnc2c(NC(=N)N)nc(N3CCC[C@@H]3CO)nc21	95588273	UVVVCERSUBEYNO-SECBINFHSA-N	318.385	0.674	0	1	DCAF	
CC(C)=C[C@@H]1C[C@@H](C(=O)O)[C@@H]2CN(C[C@@H](O)CCO)C(=N)N12	96915263	VXIDNRDRDTVAPE-XQHKEYJVSA-N	311.382	0.090	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccncc2F)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356295162	GCCRUFLDDRIIST-RYPNDVFKSA-N	320.324	0.233	0	1	DCAF	
CO[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@@H](C)O2)[C@H](C)O1	2356503475	JCQJSMVHRGGBCY-FVTRGHSBSA-N	320.382	0.679	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2nccs2)[C@@H]1O	2356536191	QWGXWYLEJIBKBS-CYDRSHDDSA-N	322.390	0.464	0	1	DCAF	
O=C(C[C@]12CC[C@H](O)[C@@]1(C(=O)O)COC2)c1cc(O)ccc1O	2356679802	HQBFPRYHRGQEDT-CWRNSKLLSA-N	322.313	0.913	0	1	DCAF	
C[C@@]1([C@@H]2CCC(=O)O2)Oc2cc(CO)cc(O)c2C(=O)[C@H]1O	35941318	PAPGAOZQPFDLRG-VQISRLSMSA-N	308.286	0.285	0	1	DCAF	
N[C@H](Cc1ccc(Br)cc1S(=O)(=O)O)C(=O)O	49069148	IIJDVBQIPONQBE-SSDOTTSWSA-N	324.152	0.650	0	1	DCAF	
O=c1[nH]cnc2c(CNCCCCCP(=O)(O)O)c[nH]c12	96282367	RSQVLAYEMSSQNQ-UHFFFAOYSA-N	314.282	0.689	0	1	DCAF	
CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)OCC)c(C)[n+]2[O-]	96911055	ZERUWZRSJAKKSC-UHFFFAOYSA-N	320.301	0.768	0	1	DCAF	
CC1(C)O[C@H]2C=C[C@H](NCc3c[nH]c4nc(N)nc(O)c34)[C@H]2O1	29471073	QYDWSOGBANQSFA-ATZCPNFKSA-N	317.349	0.794	0	1	DCAF	
CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](C(=O)O)[C@H](C)CC	2356840368	MQFGXJNSUJTXDT-BSJXLVFVSA-N	301.387	0.092	0	1	DCAF	
CC1(C)[C@H]2CC[C@]1(C)C[C@@H]2O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	95909850	KYOOOHWGMSUHMK-DZXTYXGESA-N	316.394	0.018	0	1	DCAF	biogenic,in-vitro
Cc1[nH]nc(O)c1[C@@H](c1cccnc1)c1c(O)nc(O)nc1O	653747674	IDVYJHKJACAKLD-SECBINFHSA-N	315.289	0.906	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2c(Br)ccnc2[nH]1	586893967	WTEBSMBCANWSSL-RITPCOANSA-N	302.084	0.199	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(CN)N(C)CC1=O)O2	587396221	QUBKPWBQGGXRBI-MRXNPFEDSA-N	301.346	0.638	0	1	DCAF	
COC(=O)c1cc(Cl)c2[nH]c([C@H](O)[C@H](O)CO)nc2c1	586894246	ZBMISLKSQRSAJF-PSASIEDQSA-N	300.698	0.390	0	1	DCAF	
COc1ccc(-c2noc(C)c2C(=O)NC[C@H](O)CO)cc1	774464	FNNOCEZIRPNMTC-NSHDSACASA-N	306.318	0.742	0	1	DCAF	
CC(C)=CC(=O)N=c1ccn([C@@H]2C[C@H](O)[C@H](O)[C@H](C)O2)c(O)n1	2356325995	TYKNEQGBFJLSFS-TXFQPVFDSA-N	323.349	0.011	0	1	DCAF	
CC(C)=CCn1c(OC[C@H](C)N)nc2c1c(=O)n(C)c(=O)n2C	96916224	OCSVCWQBEONOBR-JTQLQIEISA-N	321.381	0.126	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(F)c(Br)c2[nH]1	586893575	VTHYUDXICXWZFJ-HTQZYQBOSA-N	319.086	0.943	0	1	DCAF	
NC(=O)N1CCc2sccc2[C@@H]1c1cn(CC(=O)O)nn1	962719567	XGVOOBDBCJZEIE-LLVKDONJSA-N	307.335	0.450	0	1	DCAF	
CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@@H]2O1	2356294472	PBVCLGWERKETMR-QZPUYBJASA-N	312.410	0.329	0	1	DCAF	
O=C(CN1C(=O)CSc2ncccc21)NCCN1CCCC1	6802548	MNLXKPWPMHXMJO-UHFFFAOYSA-N	320.418	0.732	0	1	DCAF	
COC(=O)[C@]12Oc3cccc(O)c3C(=O)[C@@H]1[C@H](O)C[C@H](C)[C@@H]2O	2356665810	OFCZYAPTCLNKHM-DVAUNMRMSA-N	322.313	0.257	0	1	DCAF	
Cc1ccccc1CN1CCN2C(C(N)=O)=COC2=NC1=O	74380348	RNQPPTHGDAYFLZ-UHFFFAOYSA-N	300.318	0.946	0	3	DCAF	
CN1C(N)=NCC[C@H]1c1c2c(=O)cc[nH]c2n2c(N)nccc12	14827626	HYNQVSLCZOFSKX-QMMMGPOBSA-N	311.349	0.449	0	1	DCAF	biogenic
Cc1cc2c(cc1O)[C@]1(C=CO[C@@H](C)C1=O)N[C@H](C(=O)O)C2	963490549	KSEZEINBWXQEPS-HCYDYPBKSA-N	303.314	0.996	0	1	DCAF	
CCNC(=S)Nc1cc(-n2cnc(C(=O)OC)c2)ncn1	1772653330	UHFBVGJEZMXMOU-UHFFFAOYSA-N	306.351	0.755	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)NC(N)=N[C@H]1c1ccc(OC)c(OC)c1	169353589	WNOJQEUKDUICCC-NEPJUHHUSA-N	321.333	0.369	0	1	DCAF	
COc1cc(CCOC(=O)CCC(=O)CO)cc(O)c1OC	205438776	JWDNJXWKIAXMNM-UHFFFAOYSA-N	312.318	0.837	0	1	DCAF	
CO[C@@H]1[C@H](C)O[C@H](Oc2cccc3c2NC(=O)CC3)[C@@H](O)[C@@H]1O	2356387125	IYMQKDCNKPOJCA-REGZMLHKSA-N	323.345	0.432	0	1	DCAF	
N[C@H]1C[C@@H](N)[C@@H](O)C[C@@H]1C(=O)Nc1ccc(-c2cnco2)cc1	27073188	HLUZSKIIXGWMFC-FQUUOJAGSA-N	316.361	0.706	0	1	DCAF	
CO[C@@H]1c2cc3c(cc2[C@@]24CCN1[C@@H]2CC[C@@H](O)[C@@H]4O)OCO3	2356561383	BETMCQJBPVKOLI-UFRBAHOGSA-N	319.357	0.902	0	1	DCAF	
O=C(O)Cc1cs/c(=N/C(=O)CNc2ccccc2)n1O	40836253	NJSNKFYDVMTNFL-FYWRMAATSA-N	307.331	0.953	0	1	DCAF	
O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2cccc(F)c2c1=O	40565291	ZLJIXOBMURPQHN-KGLIPLIRSA-N	319.336	0.608	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(CN)N(C)CC1=O)O2	587396220	QUBKPWBQGGXRBI-INIZCTEOSA-N	301.346	0.638	0	1	DCAF	
CC1(C)OC(=O)C(c2ccc3c(O)nc(O)nc3n2)C(=O)O1	587561032	MGAAOOBQHIVCIL-UHFFFAOYSA-N	305.246	0.356	0	1	DCAF	
COc1cc(O)c2c(c1O)[C@H](O)[C@H]1C[C@](C)(O)OC[C@H]1C2=O	15248788	UHLYLCLJRKLDOP-MJDZVQDRSA-N	310.302	0.697	0	1	DCAF	
COc1cc(C=CC(=O)OC[C@@H]2OC(=O)C[C@@H]2O)ccc1O	2356419585	XRIDGQVLGQMCMX-AAEUAGOBSA-N	308.286	0.634	0	1	DCAF	
O=C(c1noc2ncnc(N3CCOCC3)c12)N1CCCC1	21540267	WJIXPGAMUCORSX-UHFFFAOYSA-N	303.322	0.690	0	1	DCAF	
COC(=O)[C@]1(O)c2c(oc3cc(C)cc(O)c3c2=O)CC[C@@H]1O	238757677	YZMBEUQMDLBCDY-MEDUHNTESA-N	320.297	0.475	0	1	DCAF	
CC(=O)OC[C@@]12OC[C@@H](O1)[C@H]1OC(C)(C)O[C@@H]1[C@H]2OC(C)=O	238771193	PEHDAORWDLKNLT-YGEZULPYSA-N	316.306	0.127	0	1	DCAF	
Cn1ccc(C(=O)N2C[C@H]3CCN(c4cnccn4)C[C@@H]3C2)n1	299843615	VAPGXNXAIVRYAR-CHWSQXEVSA-N	312.377	0.809	0	1	DCAF	
CN(C)C(=O)[C@H]1CO[C@H]2CCN(c3ncc(F)cn3)C[C@@H]2C1	299843284	PUUMNTKTIZQSDO-LOWVWBTDSA-N	308.357	0.935	0	1	DCAF	
COC(=O)[C@H]1[C@H](C(=O)OC)Cc2c(OC)ccc(OC)c2[C@@H]1O	299816128	RWZOQXAXPWATJV-IIMNLJJBSA-N	324.329	0.872	0	1	DCAF	
O=C(O)[C@H]1[C@H]2C[C@@H](c3nc4nc(O)nc(O)c4cc32)[C@H]1C(=O)O	587560717	JIEOAKWAIZPYFY-BYCRAZIISA-N	317.257	0.422	0	1	DCAF	
N[C@@]1(C(=O)O)[C@H](OCc2cccs2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O	13582249	IWFFLAJIGMLBFZ-OAEYFNCWSA-N	315.322	0.858	0	1	DCAF	
Cn1ccc2cc(-c3n[nH]c(S(C)(=O)=O)n3)ccc2c1=O	1857637689	CHGAVXFTCVCIKM-UHFFFAOYSA-N	304.331	0.727	0	1	DCAF	
CCCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@@H]2CCCO2)C1	220794	WUQSITXJGKXGFU-OLZOCXBDSA-N	318.439	0.733	0	3	DCAF	
C[C@H]1C([C@H](O)C2CCCC2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	3952307	RXZMSHHTYLYWEZ-QRYOMYBISA-N	309.362	0.734	0	1	DCAF	
CCCCCn1c(=O)c(C)cn([C@@H]2C[C@@H](O)[C@@H](CO)O2)c1=O	27711206	NKBLTVLVAKRXHE-UPJWGTAASA-N	312.366	0.149	0	1	DCAF	
CC(C)CC(=O)O[C@@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	26851312	AZOOEWLTPKNPLI-VECUTGAWSA-N	304.339	0.174	0	1	DCAF	
COC(=O)C1=NN=C(C(=O)OC)[C@@]2(C)c3ccccc3N[C@@H]12	38142316	SMZNYZXQVZHKFU-NHYWBVRUSA-N	301.302	0.895	0	1	DCAF	
CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]21	13338641	QVZHTQXGRRFBCE-XYSVOQBXSA-N	320.341	0.934	0	1	DCAF	biogenic
CCCCOC(=O)C[C@]1(O)C(=O)O[C@@H]1C(=O)OCCCC	95620627	TYDSJOYVIREIOH-BXUZGUMPSA-N	302.323	0.720	0	1	DCAF	endogenous,in-man
O=C(C[C@H]1C=C[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)NCC1CC1	95906201	NHFWYUZGQBBGNT-KFWWJZLASA-N	322.405	0.504	0	1	DCAF	
CC(=O)N1CCC(N2Cc3cccc(C(N)=O)c3C2=O)CC1	473096935	CMCZUAADWXQMGN-UHFFFAOYSA-N	301.346	0.752	0	1	DCAF	
CN[C@@H](C(=O)N[C@H](CCC1C=CC(N)C=C1)C(=O)O)C(C)C	14717233	HVMXRHIFEALNRH-NWINJMCUSA-N	309.410	0.650	0	1	DCAF	biogenic
CCOC(=O)[C@@]1(CC)N[C@@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	169355447	FNQXFFKVMKUUJD-YMEQNVIZSA-N	320.345	0.867	0	1	DCAF	
COCCCNC(=O)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1	61928294	NQPMAHKNQHYTGZ-HBNTYKKESA-N	316.379	0.093	0	3	DCAF	
Nc1nc(Cl)nc2c1ncn2CCOCP(=O)(O)O	26180579	ZDHWFBDIRXPDEX-UHFFFAOYSA-N	307.634	0.214	0	1	DCAF	
CC(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O	84587015	JQIBVDVROLTGJK-SFGFDRCGSA-N	322.368	0.567	0	1	DCAF	
CC(=O)O[C@@H]1C[C@H](CCO)O[C@]2(C1)C[C@](C)(O)C[C@H](CO)O2	253664630	LJPNLWMMYKQGBD-JARUQAPTSA-N	318.366	0.098	0	1	DCAF	
CCOC(=O)/C(=C/N(C)C)c1ccc2c(O)nc(O)nc2n1	587371064	ZVVXGDPLJXUFGS-VQHVLOKHSA-N	304.306	0.902	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc2nc(CC3OCCO3)[nH]c2c1	586908629	PBOPGHRTJKMENT-UHFFFAOYSA-N	311.363	0.729	0	1	DCAF	
C[C@H]1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC1=O)O2	13704240	AOMFZMKHFOCBRU-LZSYEWNXSA-N	310.346	0.989	0	1	DCAF	
COCN1CC[C@H]2N(COC)CC[C@H]3N(COC)CC[C@@H]1N23	19339072	XROGVOJWUBGOFF-KKUMJFAQSA-N	314.430	0.196	0	1	DCAF	
CC(=O)N(C(C)=O)n1c(Cc2ccc(Cl)cc2)n[nH]c1=O	1650726	IASNPSUGNQNKBN-UHFFFAOYSA-N	308.725	0.847	0	1	DCAF	
O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1cccc(F)c1	2356646668	LQJIXCGDTZJYEN-CWVYHPPDSA-N	319.336	0.838	0	1	DCAF	
CC1(C)OC[C@H]2O[C@]3([C@H](O)CCO)OC(C)(C)O[C@@H]3[C@@H]2O1	31900820	LMYGIECOUAXPCD-GOBQNSBTSA-N	304.339	0.128	0	1	DCAF	
CS(=O)(=O)N1CCC[C@@H]([C@H]2NNC(=O)N2c2ccccc2)C1	618016456	KTHAPLONLPVGAX-YPMHNXCESA-N	324.406	0.719	0	1	DCAF	
CO[C@H]1C[C@@H](O)C(=O)N1[C@H]1OCC=C1COC(=O)c1ccc[nH]1	13378995	XXNXFWDNPYKFDJ-DYEKYZERSA-N	322.317	0.020	0	1	DCAF	
Cc1cccnc1NC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	169351280	IIFDMEVCOQATQH-LBPRGKRZSA-N	309.366	0.214	0	1	DCAF	
CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CCCCN)c1	1857538777	SSMICTBQKKALNX-HNNXBMFYSA-N	305.426	0.846	0	1	DCAF	
Cc1ccc(C(C)C)c(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356473458	GKQGIQVSMCHAFX-DGADGQDISA-N	312.362	0.297	0	1	DCAF	
CCCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2	101928041	WOASBWCMPINWIO-WFGGJUAMSA-N	309.362	0.758	0	1	DCAF	
CC1(C)[C@@H]2CC[C@]1(C)[C@@H](NC(=O)COCCOCC(N)=O)C2	105510323	IRNKFZWRARRMNB-BFQNTYOBSA-N	312.410	0.836	0	1	DCAF	
CC=C1C[C@H](C)[C@H](O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23	2356542841	GDNOZPZFNGELHS-PUPMMZHASA-N	321.373	0.803	0	1	DCAF	
CS(=O)(=O)N1CC[C@H]2NC(=O)N(c3ccccc3)C(=O)[C@H]21	4236353	DBQBQGFHRWFTMA-MNOVXSKESA-N	309.347	0.145	0	1	DCAF	biogenic
O=[P@]1(O)OC[C@@H]2O[C@@H](n3nc4ccccc4n3)[C@H](O)[C@@H]2O1	40496674	OWWPIPMYEXKCJU-LNFKQOIKSA-N	313.206	0.205	0	1	DCAF	
COCCn1c(=O)c(NC(C)=O)c2n(c1=O)[C@@H]1CCCC[C@H]1N2	82224133	KWZLCIPNRJFLBM-GHMZBOCLSA-N	322.365	0.524	0	1	DCAF	
CCCn1c(=O)c(NC(=O)CCOCC)c2n(c1=O)[C@H](C)CN2	82212392	GARPLPYTZZWBPP-SNVBAGLBSA-N	324.381	0.772	0	1	DCAF	
CCS(=O)(=O)N1N=Cc2sc(Br)cc2B1O	195056422	VJFUSOBRZJFDTO-UHFFFAOYSA-N	323.002	0.197	0	1	DCAF	
CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257532967	RMMXLHZEVYNSJO-WVEKDFDOSA-N	316.394	0.496	0	1	DCAF	endogenous,in-man
NS(=O)(=O)c1ccc(CCc2nc3cncnc3[nH]2)cc1	586930853	ZXPDKULJSKIDJQ-UHFFFAOYSA-N	303.347	0.786	0	1	DCAF	
CN1CCN(c2ccc3nc(CC(=O)N(C)C)[nH]c3c2)CC1	587197188	KZQYLIMYIGOZKT-UHFFFAOYSA-N	301.394	0.945	0	1	DCAF	
COc1cc(C[C@H]2CN=C(N)N=C2N)cc(OC)c1N(C)C	13757879	WUZVJXBPZNLAIB-JTQLQIEISA-N	305.382	0.614	0	1	DCAF	
CCCS(=O)(=O)N1CCC[C@@H](C(=O)NC[C@H]2CCCO2)C1	3008188	WUQSITXJGKXGFU-CHWSQXEVSA-N	318.439	0.733	0	3	DCAF	
CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1	4929757	OEICPERONMYIFJ-SNVBAGLBSA-N	314.411	0.725	0	1	DCAF	
CNC(=O)COc1ccccc1OC[C@H](O)[C@H](C)NC(C)C	28768930	MBGUZDMWWBKRGE-STQMWFEESA-N	310.394	0.938	0	1	DCAF	
CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C(C)C	27206815	XXPVTTLGDCSDFS-HUUCEWRRSA-N	319.405	0.621	0	1	DCAF	
COC(=O)/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(C)=O	26012628	RGCYVAABJAFFLP-MRZGDXHCSA-N	304.346	0.579	0	1	DCAF	
COc1ccc(C=CC(=O)O[C@H]2[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]2O)cc1	2356756818	RUVCBEISUXQMPA-HJTKBLHPSA-N	324.329	0.079	0	1	DCAF	
COc1ncnc2c1ncn2CCCNCCN1CCOCC1	61922669	JXVPCRSWZHDBGU-UHFFFAOYSA-N	320.397	0.147	0	3	DCAF	
CCOC(=O)C[C@@]1(N)C[C@H]2c3ccccc3OC(=O)[C@@H]2C(=O)N1	73351335	FMKAEKHRUPXDIR-YNZJMPHRSA-N	318.329	0.434	0	1	DCAF	
COC(=O)CCCN1C=C(C(=O)OC)[C@@H]2CC=C(CO)[C@@H]2C1=O	15253207	KVMRRASZAWOPTJ-FZMZJTMJSA-N	323.345	0.394	0	1	DCAF	biogenic
Nc1ccccc1-c1nnc(C(=O)NCCN2CCNC2=O)o1	43120066	LNHKJDDPKZFUFK-UHFFFAOYSA-N	316.321	0.074	0	1	DCAF	
Cc1nnc([C@H]2C[C@H]3OCC[C@H]3N(S(=O)(=O)N(C)C)C2)o1	96065668	XOIRBUVFSICPRZ-HBNTYKKESA-N	316.383	0.131	0	1	DCAF	
C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@@H](O)[C@@H](O)C(=O)O1	299805695	ZACUXJNBMSDSMR-MXTYMHHPSA-N	314.378	0.128	0	1	DCAF	
CSCC[C@H](NC(=O)CNc1nc[nH]c2ncnc1-2)C(=O)O	653891175	UCHKTAVDMUQJBT-ZETCQYMHSA-N	324.366	0.039	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc(-c2nc3ncnc(N)c3[nH]2)o1	586931464	UXVWSHXPXOKUPI-UHFFFAOYSA-N	308.323	0.445	0	1	DCAF	
Nc1cccc(CO[C@@H]2C[C@@H]3[C@H]([C@]2(N)C(=O)O)[C@@]3(F)C(=O)O)c1	13582177	YTISARNMMVSRDV-ZNLHFFCSSA-N	324.308	0.379	0	1	DCAF	
N[C@H](Cc1c(C(=O)O)on(Cc2ccccc2)c1=O)C(=O)O	13835708	HCLXUMRJOZWWOS-SNVBAGLBSA-N	306.274	0.142	0	1	DCAF	
CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)OC(=O)C[C@H]2OC)O[C@H](C)[C@H]1O	169646501	MSPRUHVHCMWMJI-QEEWHRFRSA-N	304.339	0.233	0	1	DCAF	
O=c1c(Br)ccccc1N1CCN(CCO)CC1	27997025	PNEVCPRHIATQEM-UHFFFAOYSA-N	313.195	0.924	0	1	DCAF	
COC(=O)[C@@]1(O)CCc2oc3cc(CO)cc(O)c3c(=O)c21	2356838439	LZUDAFJZTVIIHS-OAHLLOKOSA-N	306.270	0.298	0	1	DCAF	
COC(=O)CCNc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C	82204014	DQWZCLRAUYDETQ-NSHDSACASA-N	321.381	0.462	0	1	DCAF	
O=C(Nc1ccccn1)c1nc[nH]c1C(=O)N1CCOCC1	96910870	IGCLYQFJRGQXRR-UHFFFAOYSA-N	301.306	0.529	0	1	DCAF	
CC(C)(C)[C@]12C[C@H]3OC(=O)[C@@]4(CCC[C@@]34[C@@]13COC(=O)[C@@H]3O)O2	103041451	WLCWAIIENVKGIO-BWGXFFPHSA-N	322.357	0.944	0	1	DCAF	
CO[C@@H]1C=C2[C@H](O)CN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@H]1O)OCO5	2356470586	GPNGHAHASCWLMV-UFRBAHOGSA-N	317.341	0.374	0	1	DCAF	
COC(=O)C[C@@H]1C=C[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1	199225342	GNIZFLGWDJEMIR-YNEHKIRRSA-N	312.366	0.476	0	3	DCAF	
COC(=O)[C@@H](Cc1cccc(F)c1)NC(=O)S(=O)(=O)O	28757668	UIMXDQGMOYPFNR-SECBINFHSA-N	305.283	0.507	0	1	DCAF	
CCOC(=O)c1noc2nc(C)nc(N3CCN(C)CC3)c12	33040475	MUZOMSCEAKOVNL-UHFFFAOYSA-N	305.338	0.855	0	1	DCAF	
O=C(C[C@H]1NCC[C@@H]1O)Cn1cnc2ccc(F)c(F)c2c1=O	43018294	YJSVWNJVZBNGNO-NEPJUHHUSA-N	323.299	0.357	0	1	DCAF	
C[C@@H]1C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@@H](C)[C@]1(C)O)[C@H]23	238772620	PSUFRPOAICRSTC-SRCWZXTASA-N	309.362	0.493	0	1	DCAF	
O=C1NC(=O)[C@@H](c2cccc(C(F)(F)F)c2)N2C[C@H](O)C[C@@H]12	299837762	PLTPICQFCGCPDX-OUAUKWLOSA-N	314.263	0.838	0	1	DCAF	
Cc1ccc(C(=O)N2CCN(c3nnc4nncn4n3)CC2)cc1	653818538	CFTXGNHAGQMTSV-UHFFFAOYSA-N	324.348	0.185	0	1	DCAF	
CN(C)S(=O)(=O)c1cccc2nc([C@@]3(N)CCOC3)[nH]c12	587248581	ULWZZKPZUSKZSE-CYBMUJFWSA-N	310.379	0.388	0	1	DCAF	
COC(=O)[C@@H]1OCC(C)(C)[C@@]12N[C@H]1Cc3c2ccnc3C1=O	963289885	RDQNMSXWGAFEQY-NKFCBESUSA-N	302.330	0.586	0	1	DCAF	
N=C(N)c1ccc(NC(=O)CCC(=O)NCCC(=O)O)cc1	13741885	FIZIWGCNYYRIRS-UHFFFAOYSA-N	306.322	0.280	0	1	DCAF	
COc1ccc(O[C@@H]2COCCN(S(C)(=O)=O)C2)cc1	2356302323	RNVKAHQETKANCN-ZDUSSCGKSA-N	301.364	0.734	0	1	DCAF	
CCCCCC(=O)N[C@@H](Cn1cncn1)CP(=O)(O)O	26169967	NULBEMLSBFFKQJ-JTQLQIEISA-N	304.287	0.521	0	1	DCAF	
Cc1nn(CC(=O)NCCN2CCOCC2)c2ccccc12	20464259	WYPDOVAUBXOBFD-UHFFFAOYSA-N	302.378	0.793	0	1	DCAF	
CC(C)(C)c1cn([C@H]2C[C@@H](O)[C@H](CO)S2)c(=O)[nH]c1=O	27876599	LLAYHABBEHJNRR-KXUCPTDWSA-N	300.380	0.191	0	1	DCAF	
N[C@@H](C[C@@H](CCC(=O)NOCc1ccccc1)C(=O)O)C(=O)O	95593969	ZKSKFGAGRKUTPH-NEPJUHHUSA-N	324.333	0.517	0	1	DCAF	
NC(=O)NCCC[C@H](N)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	587259836	NHELYQWBUXARCV-ZETCQYMHSA-N	318.337	0.342	0	1	DCAF	
COC(=O)c1ccnc2[nH]c(CCOCCOCCN)nc12	587246196	LWBVOLGYZLROCD-UHFFFAOYSA-N	308.338	0.279	0	1	DCAF	
COc1ccc2c(c1)[C@]1(C[C@H](O)[C@@H](CO)O[C@@H]1O)N[C@H]1CC[C@H]21	962995249	MPSYZBNIGCMQDH-ADCIEKNDSA-N	321.373	0.200	0	1	DCAF	
Brc1ccc(-n2nnnc2Nn2cnnc2)cc1	1857644021	RCZDVKZSCBYHDL-UHFFFAOYSA-N	307.115	0.892	0	1	DCAF	
O=c1[nH]c(N2CCCC[C@@H]2CO)c(Br)c(=O)[nH]1	14972645	JSNWVDOPLPHIEF-ZCFIWIBFSA-N	304.144	0.177	0	1	DCAF	
O=C(C1CC1)N1CCN2C(=O)N(Cc3cccnc3)C[C@@H]2C1	2356417375	ZHXJWTPFQOGIDN-AWEZNQCLSA-N	300.362	0.940	0	1	DCAF	
CC(C)NC(=O)NC[C@@H]1OC[C@H](NCc2cccnc2)[C@H]1O	2356287460	JIKSJLYHPWXEMF-MELADBBJSA-N	308.382	0.007	0	1	DCAF	
CC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1cc(-c2ccccc2)nn1	2356847456	OWKCABBEFZLLMZ-FPCVCCKLSA-N	314.345	0.789	0	1	DCAF	
CCOC(=O)c1cnc2[nH]ncc2c1N1CCO[C@H](CN)C1	43079545	RCMLOOJGYJFCJA-SECBINFHSA-N	305.338	0.299	0	1	DCAF	
CNC[C@@H]1Oc2c(N)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C	95853554	CZXYLKJVFUIZEK-SUNKGSAMSA-N	307.394	0.708	0	1	DCAF	
CS(=O)(=O)N[C@H]1CN(Cc2ccco2)C[C@H]2CCCO[C@@H]12	299842558	SEEBFYDYAJJROA-KWCYVHTRSA-N	314.407	0.808	0	1	DCAF	
CN(C)S(=O)(=O)c1cccc2nc([C@]3(N)CCOC3)[nH]c12	587248582	ULWZZKPZUSKZSE-ZDUSSCGKSA-N	310.379	0.388	0	1	DCAF	
COCn1cc([C@@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)nn1	962904181	NYBBNZMKVVDGLB-GWCFXTLKSA-N	306.297	0.709	0	1	DCAF	
O=C(O)CSCC(=O)NCCc1nc(-c2ccncc2)no1	2523514	UCCRMAKJJFMWAA-UHFFFAOYSA-N	322.346	0.608	0	1	DCAF	
CN(c1cn([C@@H]2CC[C@@H](CO)O2)c(=O)[nH]c1=O)C1CCCCC1	6375556	DMTNMFQFGOJLAG-JSGCOSHPSA-N	323.393	0.975	0	1	DCAF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@@H]2O)[C@@H]3[C@@H]1O)OCO5	15266234	QBHDCTMZQYPUCI-XFPGOJQTSA-N	317.341	0.158	0	1	DCAF	biogenic
CN(Cc1nc2cnncc2[nH]1)S(=O)(=O)c1cccnc1	586928411	ABQGPNPSLMEJAE-UHFFFAOYSA-N	304.335	0.569	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1cccnc1	169355186	PGAGSPWHPNHQCY-QQKNPXLJSA-N	309.325	0.780	0	1	DCAF	
O[C@H]1[C@@H](NC2CCOCC2)C[C@@H](Cn2cc(C3CC3)nn2)[C@H]1O	2356289878	CIDWRZDNJGIVRA-YUDUHTQSSA-N	322.409	0.034	0	1	DCAF	
CCOC(=O)Cn1c(=O)n(C)s/c1=N\C(=O)c1ccccc1	29124363	IOWBKVYKWRQEBU-SQFISAMPSA-N	321.358	0.553	0	1	DCAF	
Nc1nc(CCCc2cn(CC(=O)NC3CCCC3)nn2)c[nH]1	64526942	RZGOJZAPBWSPDZ-UHFFFAOYSA-N	317.397	0.818	0	1	DCAF	
Cc1nn([C@@H]2N[C@@H]3[C@@H](C(=O)NC(=O)N3C)N2C(C)C)c(C)c1C	618013260	QEWANCWBKQCRAD-SGMGOOAPSA-N	320.397	0.454	0	1	DCAF	
COC[C@@H](C)NC(=O)Nc1cc2[nH]nc(OC)c2c(CO)n1	1772653694	NSUVXXBXEWKZBT-SSDOTTSWSA-N	309.326	0.615	0	1	DCAF	
N[C@@H](Cc1c(OCC(=O)O)noc1-c1ccccc1)C(=O)O	13755636	MHKZTGBXASSDBJ-JTQLQIEISA-N	306.274	0.759	0	1	DCAF	
Cn1cccc1C(=O)NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C1=O	102314189	KMIXNGXFOCHOTL-DXKHYMEDSA-N	311.341	0.723	0	1	DCAF	
N[C@H]1C[C@H](N)[C@@H](C(=O)Nc2ccc(-n3ccnc3)cc2)C[C@@H]1O	27078050	SQXVFNQOLNKGTI-AJNGGQMLSA-N	315.377	0.236	0	1	DCAF	
CCOC(=O)[C@@]1(c2ccccc2)C[C@@H]1CN(CCO)CCO	26971113	BMGOIBOIPWPBEJ-NVXWUHKLSA-N	307.390	0.794	0	1	DCAF	
CCCCCCC(=O)COC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO	26251221	RCRCVTMRFZAQPQ-CMPLNLGQSA-N	302.323	0.591	0	1	DCAF	
COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)C=C(C)[C@H]1O	2356835702	KUJBLJJMQFYQIR-GDBMZVCRSA-N	318.281	0.637	0	1	DCAF	
CNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2F)S1	148836875	XRQHNBRZLDPIPJ-FJPOHGBRSA-N	304.265	0.024	0	1	DCAF	
OC[C@@H](O)[C@H](O)c1nc2cc(Br)cc(F)c2[nH]1	586887495	FLAUWGFTDFJWTC-APPZFPTMSA-N	305.103	0.851	0	1	DCAF	
CC(C)CCNC(=O)[C@@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O	5922291	SCMSYZJDIQPSDI-WOPDTQHZSA-N	314.382	0.532	0	1	DCAF	
C[C@@H](CO)NC(=O)c1cc(-c2ccc(NC(=N)N)cc2)on1	169325208	OMZHOISKUDYHIY-QMMMGPOBSA-N	303.322	0.758	0	1	DCAF	
Cc1ccc(C(C)C)c(O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c1	2356473459	GKQGIQVSMCHAFX-LEOABGAYSA-N	312.362	0.297	0	1	DCAF	
COCCCNC(=O)[C@H]1CNCCN1C(=O)c1ccccc1	45167905	XXYCYXAJKZBCOY-CQSZACIVSA-N	305.378	0.253	0	1	DCAF	
Cc1c2c(nn1C)[C@@H](c1cc3c(cn1)OCO3)N[C@H](C(=O)O)C2	962712754	OFLNBFHFCHELKZ-IINYFYTJSA-N	316.317	0.541	0	1	DCAF	
COc1ccccc1Cc1nc(N)nc(N2CCN(C)CC2)n1	1772651707	IASWZASBBQLXMK-UHFFFAOYSA-N	314.393	0.805	0	1	DCAF	
CC(C)Nc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)S1	3801406	ZGFIJNDJAMIYRB-DJLDLDEBSA-N	324.410	0.586	0	1	DCAF	
CCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@H](C)O	16922029	SNCGLOFQGSWIHA-CMPLNLGQSA-N	301.364	0.586	0	1	DCAF	biogenic
CNC(=O)[C@H](c1csnn1)S(=O)(=O)c1ccc(F)cc1	40577093	HACILFUCKPQHHY-JTQLQIEISA-N	315.351	0.938	0	1	DCAF	
O=C1CN2C(=NN1)COc1ccc(N[C@H]3CCCNC3)cc12	299835188	LXFWLPJPROSWSU-NSHDSACASA-N	301.350	0.493	0	1	DCAF	
CN(C)C(=O)CO[C@H]1CC[C@H]2[C@@H]1OCCN2c1ncc(F)cn1	299842914	KDGQLCPUQHAIAM-OBJOEFQTSA-N	324.356	0.457	0	1	DCAF	
O[C@@H]1[C@H](NCc2cccnc2)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1	2356296966	PBOPPXGSYVHALB-QMIVOQANSA-N	302.334	0.094	0	1	DCAF	
CC[C@H](C(=O)O)[C@@H]1O[C@@H]2OC=C(C(=O)OC)[C@@H]3C=C[C@]1(O)[C@@H]23	2356429806	ILVQHXXGELZSSA-LONYXGKWSA-N	310.302	0.443	0	1	DCAF	
COC(=O)C[C@H]1CC[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1	199226182	STYLNMNBKOHSOM-JHJVBQTASA-N	308.334	0.283	0	3	DCAF	
OC[C@@H]1C[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@H]1O	2356342537	UXDKQLZPANZOQB-XYJRDEOASA-N	321.295	0.777	0	1	DCAF	
NC(=O)C[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O	100386121	WYQLPXGICTVBSV-JTQLQIEISA-N	318.333	0.314	0	1	DCAF	endogenous,in-vitro
C[C@H](O)C(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)=C(O)O	100388575	RKBHGGFPKKMJSV-GZMMTYOYSA-N	305.334	0.820	0	1	DCAF	endogenous,in-vitro
O=C(c1cnccn1)N1CCOC[C@@H](Oc2cccnc2)C1	2356292888	ATSPPOSTUBVZNH-ZDUSSCGKSA-N	300.318	0.792	0	1	DCAF	
COc1ccc(C=CC(=O)N[C@@H]2CCCN2C(=N)N)cc1O	2356701244	ZERMYLJEHPYWJD-ZDUSSCGKSA-N	304.350	0.846	0	1	DCAF	
OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCCc3cc(Cl)ccc32)O1	199354579	WFVLZLVSBNMTQO-BEAPCOKYSA-N	314.765	0.959	0	3	DCAF	
CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@H](O)[C@@H]1O	140398988	ANLGHWMSNKUOET-QKVARQBESA-N	301.759	0.489	0	1	DCAF	
CNC(=O)CNC(=S)n1ncc2ccc(Cl)cc2c1=O	587654841	OFDNQJGBWFKVBC-UHFFFAOYSA-N	310.766	0.519	0	1	DCAF	
CCOC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O	13645195	XDRFESVRHDQWCN-YVECIDJPSA-N	314.382	0.532	0	1	DCAF	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O	2356344432	JOHLBVHVVBAEGN-MZKUERFNSA-N	316.394	0.630	0	1	DCAF	
C[C@H]1CCCC[C@H]1OC(=O)CCNC(=O)[C@H](N)CC(=O)O	27636733	ZPPAXJNPZODVPN-HBNTYKKESA-N	300.355	0.417	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@H]1O)c1ccncc1	2356300038	SJHKLURYDSSIRF-OWCLPIDISA-N	319.405	0.862	0	1	DCAF	
Cc1cc(C)c2c(c1)N(C(=O)[C@H]1NC(=O)NC(=O)[C@@H]1N)CCC2	618012967	KMHCAUOFQUTIIR-OLZOCXBDSA-N	316.361	0.118	0	1	DCAF	
O=C(O)[C@H]1C(c2nc3cc4c(cc3[nH]2)OCCO4)[C@@H]1C(=O)O	587971078	SDTOAAZRSYXVKZ-QWRGUYRKSA-N	304.258	0.833	0	1	DCAF	
N[C@H](Cc1ccc(O)cn1)C(=O)N[C@H](C(=O)O)c1ccccc1	12939707	ZOTHKOWIVRGSGV-KGLIPLIRSA-N	315.329	0.599	0	1	DCAF	
COc1ccc(OC[C@H](O)Cn2cnc3c(N)ncnc32)cc1	169318233	PVSFFTYFKKXKCU-SNVBAGLBSA-N	315.333	0.857	0	1	DCAF	
CC(C)=CCC[C@H](C)CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356392391	BGAILLKFXBSPRD-XBORSJSESA-N	318.410	0.576	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccn2)[C@H]1O	2356344333	GEBCZMLZWIHHKR-CWVYHPPDSA-N	316.361	0.402	0	1	DCAF	
CO[C@@H]1CO[C@@H]2[C@@H](NC(=S)NC3CCCCC3)CO[C@H]12	8644068	PODBCUQSZPUNKP-UMSGYPCISA-N	300.424	0.964	0	1	DCAF	biogenic
COc1ccc(C=CC(=O)O[C@@H]2[C@H](C)O[C@H](O)[C@@H](O)[C@@H]2O)cc1	2356518377	OIVQXJWRPCWLAI-LXPRAGIYSA-N	324.329	0.079	0	1	DCAF	
C[C@@]12C3=CC(=O)OCC3=C[C@H]3OC(=O)[C@](C)([C@@H]31)[C@@H](O)[C@H]1O[C@H]12	85555673	UBQJSYFOVWBSFP-RCXTVQLXSA-N	304.298	0.106	0	1	DCAF	
COC[C@H](O)[C@@H](OC)[C@@H](OC)C1=C[C@H]2C(C)=NN(C)[C@H]2N=C1	195350013	ABKRKGOVNBZEDU-BTFPBAQTSA-N	311.382	0.298	0	1	DCAF	
COC(=O)c1ccc(C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1	95559458	XSIICEOWVNFMCA-JTQLQIEISA-N	300.223	0.801	0	1	DCAF	
CCCCOc1nc(N)c2[nH]c(=O)n(C3CCNCC3)c2n1	299853040	DNPWSFOUNGCSCE-UHFFFAOYSA-N	306.370	0.805	0	1	DCAF	
COc1cncc(N)c1-c1nc2cc(S(N)(=O)=O)ccc2[nH]1	587254057	KJWBSUCLEVUKPD-UHFFFAOYSA-N	319.346	0.863	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	586893674	WLBIRBLEFWOLLB-HTQZYQBOSA-N	302.189	0.363	0	1	DCAF	
CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	14588945	NZNWCYFBFHHMLM-QLKXBERHSA-N	316.394	0.328	0	1	DCAF	endogenous,in-man
Nc1nc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2c(=O)[nH]1	169308473	IWHRHDASDWPNQU-UHFFFAOYSA-N	317.330	0.909	0	1	DCAF	
O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCCC3)[C@@H](O)[C@@H]2O1)NC1CC1	2356305068	PRANUJROIQXYLC-AZGDMVHKSA-N	324.421	0.473	0	1	DCAF	
NC(=O)CC(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)=C(O)O	100388455	NOFCVAPHBXJKGD-JTQLQIEISA-N	318.333	0.314	0	1	DCAF	endogenous,in-vitro
CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@@H]1C(=O)N(C)C	26645372	OLTTXVKEAVBSNP-CHWSQXEVSA-N	313.398	0.720	0	1	DCAF	
CCCCCNC(=O)CCNC(=O)[C@H](O)[C@](C)(CC)CO	71296752	BSSLREQCMPGZTB-DZGCQCFKSA-N	302.415	0.569	0	1	DCAF	
CCCCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO	96917897	NMIMAVXGPSTLPN-AWEZNQCLSA-N	316.442	0.959	0	1	DCAF	
COc1cc2c3c(c1)O[C@@]1(C=C(CN)N(C)CC1=O)[C@@H](C2)C3=O	587435647	HPRZTIQLPWKYAT-SJCJKPOMSA-N	314.341	0.539	0	1	DCAF	
CC(=O)Nc1ccc(CN2C[C@@H]3OCC(=O)N(C)[C@H]3C2)cc1	2356286214	AXRGCAKARPZJJV-GJZGRUSLSA-N	303.362	0.686	0	1	DCAF	
NC(=O)CNc1cnn(-c2ccccc2)c(=O)c1Br	103235324	AMVHUSMEWZRMGU-UHFFFAOYSA-N	323.150	0.892	0	1	DCAF	
CCCSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O	26974764	SMSLFFRQRVMFGA-MWKLQFHZSA-N	323.422	0.418	0	1	DCAF	
Cn1nnnc1SCN1C(=O)c2ccccc2S1(=O)=O	29483527	NCIOXOHZEJQLKN-UHFFFAOYSA-N	311.348	0.104	0	1	DCAF	
O[C@@H]1C=C[C@]23c4cc5c(cc4[C@H](O)N(C[C@H]2O)[C@H]3C1)OCO5	40896638	RBDSXRNUXSBSRU-PLJPJMBYSA-N	303.314	0.024	0	1	DCAF	
O=C(C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)NC1CCC1	95677461	RGLUKSSVDYQFDC-RDBSUJKOSA-N	308.378	0.256	0	1	DCAF	
CN(C)Cc1cccc(OCCCNC2=N[S@@](=O)N=C2N)c1	299812333	RPQYDOLJIJTBMC-QFIPXVFZSA-N	323.422	0.455	0	1	DCAF	
CCN(CC)C(=O)NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	6727681	YJCPYKRZQWCHEM-RNJOBUHISA-N	305.378	0.845	0	1	DCAF	
O=C1CS[C@H](c2cccc(O)c2)N1CCN1CCNCC1	103197063	WYYAJEPBMDCRNV-OAHLLOKOSA-N	307.419	0.871	0	1	DCAF	
C[S@](=O)c1nc(N)c2c(n1)C(=O)C(c1ccccc1)=[N+]2[O-]	45339823	CLMBCPXSWQTUBR-OAQYLSRUSA-N	302.315	0.624	0	1	DCAF	
N=c1[nH]cc(C(=O)N2CCN(C(=O)c3ccc[nH]3)CC2)s1	473123227	UJBNJFFXXRMJSU-UHFFFAOYSA-N	305.363	0.482	0	1	DCAF	
OC[C@@H](O)[C@@H](O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	586892617	UQIGCXZBOSDRLK-VVJJHMBFSA-N	312.635	0.363	0	1	DCAF	
Nc1nccc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c12	586930368	RDGWEZXKEDTAEH-UHFFFAOYSA-N	317.374	0.973	0	1	DCAF	
O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CN[C@H](CO)C2	13607013	AMJJVUYKJWAXGF-JTQLQIEISA-N	324.324	0.534	0	1	DCAF	
CCN[C@@H](CCC[C@H](NCC)P(=O)(O)O)P(=O)(O)O	1620325	FZPZYOMNLOJCHX-RKDXNWHRSA-N	318.247	0.383	0	1	DCAF	
O=C1C[C@H](OCc2cn(-c3ccccc3)nn2)[C@H]2CO[C@@H]1O2	1911582719	RINVBCDJPIHZFC-RRFJBIMHSA-N	301.302	0.867	0	1	DCAF	
CN1CC2(C1)CN(C(=O)c1ccccc1F)C[C@H]1COCCN12	2356289052	OUNXDNDPKQHZKE-ZDUSSCGKSA-N	319.380	0.667	0	1	DCAF	
Cc1cccc2c(=O)n(CC(=O)C[C@H]3NCCC[C@@H]3O)cnc12	28572322	SEAOVTQFJLDWPM-CABCVRRESA-N	315.373	0.777	0	1	DCAF	
COC(=O)[C@@]1(O)C[C@H](O)c2oc3cc(C)cc(O)c3c(=O)c21	238756120	ZLYXANYRWIATMZ-VXJOIVPMSA-N	306.270	0.605	0	1	DCAF	
Cn1cncc1C(=O)N1C[C@H]2CCN(c3cnccn3)C[C@@H]2C1	299842254	DXAPDGUQGYCOOF-CHWSQXEVSA-N	312.377	0.809	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(Br)cc2[nH]1	586888355	JZABLVNPSCDOPI-HTQZYQBOSA-N	301.096	0.804	0	1	DCAF	
CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1c[nH]cn1	15962116	HXKZNSSLOJRSBF-UHFFFAOYSA-N	314.411	0.869	0	3	DCAF	
CNCC(=O)CNCCCCCCCCNCC(=O)CNC	26489814	OSMJTHRJOVJSPU-UHFFFAOYSA-N	314.474	0.083	0	1	DCAF	
O=c1cc(N2CCOCC2)[nH]c(=O)n1Cc1ccc(F)cc1	252365	TUKSGBWCTZQWEA-UHFFFAOYSA-N	305.309	0.561	0	3	DCAF	
CCCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(CC(C)C)C2)C1=O	2356437261	MOSWQGJNEBOYTD-UONOGXRCSA-N	323.437	0.301	0	1	DCAF	
Nc1nccc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n1	101030444	VXNLNUMYQUNTBQ-UHFFFAOYSA-N	320.374	0.747	0	1	DCAF	
COc1cc(Cc2cnc(N)nc2N)cc(C[C@H](C)O)c1O	26146347	WRTDZAZMGCWWCS-QMMMGPOBSA-N	304.350	0.869	0	1	DCAF	
NCC(=O)N[C@@H](c1ccccc1)[P@](=O)(O)CCC(=O)O	26834656	WAPBAOPAYHIUPZ-GFCCVEGCSA-N	300.251	0.505	0	1	DCAF	
O=C(N1CCCC1)N1CCN(c2ccc(Cl)nn2)C(=O)C1	71985062	FBHVBQFVYSDPOE-UHFFFAOYSA-N	309.757	0.994	0	1	DCAF	
Cc1cc(C)c2c(c1)N(C(=O)[C@H]1NC(=O)NC(=O)[C@H]1N)CCC2	618012969	KMHCAUOFQUTIIR-STQMWFEESA-N	316.361	0.118	0	1	DCAF	
CN(C)C(=O)c1ccc2nc([C@@H](N)CCCNC(N)=O)[nH]c2c1	587260588	ZYPOQTRFYOXNHG-JTQLQIEISA-N	318.381	0.713	0	1	DCAF	
COc1cccc(Cc2nc(N)nc(N3CCN(C)CC3)n2)c1	1772646028	HNAKPMYXDXFTEN-UHFFFAOYSA-N	314.393	0.805	0	1	DCAF	
NCc1cc(N2CCN(CC(=O)c3ccccc3)CC2)ncn1	1857579746	LMKXPGQIDSLRMX-UHFFFAOYSA-N	311.389	0.940	0	1	DCAF	
Cn1cc(C(N)=O)c(=O)c2c(F)cc(N3CCOCC3)cc21	1857632952	RTMKZMLNIATBPI-UHFFFAOYSA-N	305.309	0.613	0	1	DCAF	
COC(=O)[C@@H](NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1)C(C)C	27899765	IQNLZINRCYNTDC-RDBSUJKOSA-N	314.426	0.959	0	1	DCAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C3)nc21	29333826	MOSUGPZHRCUMJE-UHFFFAOYSA-N	306.297	0.401	0	1	DCAF	
NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccc(N)cc4c32)N1	70460183	VFRCYLLWYAKOPH-XFFZJAGNSA-N	310.317	0.039	0	1	DCAF	
CO[C@@H]1C=C[C@@]23C(=O)C=[N+]([C@H]2C1)[C@H](O)c1cc2c(cc13)OCO2	84739282	LSAJGDLRWGSUMV-MTZKCBSISA-N	314.317	0.667	0	1	DCAF	
CCCCC(=O)OC[C@@H]1OC[C@H](n2cc(C)c(=O)[nH]c2=O)O1	40918163	DOIJDVXSDUVNIL-ZYHUDNBSSA-N	312.322	0.450	0	1	DCAF	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N1CCOCC1	618013178	DOMINDOIWTUMID-HUBLWGQQSA-N	318.377	0.053	0	1	DCAF	
O=C(O)Cc1cn(C[C@@H](O)CN2CCOCC2)c2ccccc12	299862186	JHYRCHZGDMGSLM-AWEZNQCLSA-N	318.373	0.962	0	1	DCAF	
CCC(C)=COc1ccc(C[C@H]2NC(=O)[C@H](CO)NC2=O)cc1	2356487729	JSUUDYDMJBXBJC-CABCVRRESA-N	318.373	0.897	0	1	DCAF	
COC(=O)C1=C(C)N[C@]2(C)O[C@](C)(O)[C@@H](C(C)=O)[C@]12C(C)=O	254130790	GUXWHVKCXPPRLQ-BEAPCOKYSA-N	311.334	0.272	0	1	DCAF	
N[C@@H](CC[P@](=O)(O)[C@@H](O)c1c[nH]c2ncccc12)C(=O)O	1772627376	KUURPSPCGMMTRS-JOYOIKCWSA-N	313.250	0.626	0	1	DCAF	
O=C(O)C[C@H](O)[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O	95617972	WZHTXSWUIFRTCQ-JLBMVGGZSA-N	310.258	0.237	0	1	DCAF	endogenous,in-man
COC(=O)[C@@H]1CNCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587441961	WFZFLQSSQZGJJW-BWACUDIHSA-N	317.341	0.964	0	1	DCAF	
CNC(=O)c1ccc(CCc2c(O)nc(O)nc2C(=O)O)cc1	1772592600	NQOUNCTWDYPTHS-UHFFFAOYSA-N	317.301	0.731	0	1	DCAF	
NS(=O)(=O)c1ccc(NS(=O)(=O)C(F)(F)F)c(F)c1	13835279	CCNJWGZVQPLHOE-UHFFFAOYSA-N	322.261	0.735	0	1	DCAF	
CCn1cc(-n2cc3[nH]c(N4CCOCC4)ncc-3c2=O)cn1	1857596169	PHJRUOJMPDGBPX-UHFFFAOYSA-N	314.349	0.718	0	1	DCAF	
O=C(O)COc1cc(C(=O)O)cc([C@H](O)P(=O)(O)O)c1	26579168	WDQRRWHPWJANQS-SNVBAGLBSA-N	306.163	0.017	0	1	DCAF	
CN1CCN(CCn2c(S)nc3ccccc3c2=O)CC1	22920492	CAFHEDDRNLPQRT-UHFFFAOYSA-N	304.419	0.933	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O)c1ccccc1	2356762880	ZXLNCORCMNYVQR-IPYPFGDCSA-N	316.361	0.058	0	1	DCAF	
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31[C@H](O)N(C)CC2	2356782434	FDOLQMMDYXRCEY-HQQPKKBNSA-N	303.358	0.821	0	1	DCAF	
COc1ccc(C[C@H]2NC(=O)[C@@H](NC(=O)CN)C2(C)C)cc1	2356832811	IDNGOFSNSOWDRS-TZMCWYRMSA-N	305.378	0.206	0	1	DCAF	
C[C@H]1CN(C)CCN1c1nc(-c2ccncn2)cc(=O)n1C	139487392	CMNDKWKCXCSRGN-NSHDSACASA-N	300.366	0.378	0	1	DCAF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@@]3(O)[C@@H]1C5	40786521	WYMBHLXUDPDGQJ-PASATYPHSA-N	301.342	0.313	0	1	DCAF	
CNC(=O)[C@@H]1C[C@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587236797	ZXTXPMBPGFIFRC-NXEZZACHSA-N	322.390	0.663	0	1	DCAF	
CN1CC2(C1)CN(C(=O)c1ccccc1)C[C@H]1COCCN12	2356289111	POWXMHATDNQVOO-HNNXBMFYSA-N	301.390	0.527	0	1	DCAF	
C[C@H](NC(=O)c1ncn2c1C(=O)N(C)CC2)C(=O)OC(C)(C)C	61921829	GLYSSMYXTXCOLS-VIFPVBQESA-N	322.365	0.429	0	3	DCAF	
O[C@@H]1[C@@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356374627	AOBAEMQOIGLSSQ-JKJDWNRSSA-N	301.346	0.699	0	1	DCAF	
CNC(=O)C1(N2CCC[C@@H]2C(=O)N2CCCCCC2)COC1	2356290249	MRGYEKUMZAIMHD-CYBMUJFWSA-N	309.410	0.368	0	1	DCAF	
COC(=O)[C@H](Cc1ccccc1)N1C[C@@H](CO)O[C@H](OC)C1	72142336	UUJXYYVBGKIOGU-KKUMJFAQSA-N	309.362	0.436	0	1	DCAF	
CCNc1nc(N2CCN(CC(=O)OCC)CC2)ncc1C	82203097	OGBBPJVMLLNQSB-UHFFFAOYSA-N	307.398	0.902	0	1	DCAF	
Nc1nc(Cl)c2ncn([C@@H]3C[C@H](O)[C@H](CO)S3)c2n1	40499262	BHLMBNOPANEAOK-ZLUOBGJFSA-N	301.759	0.419	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3ccnc(O)c3[nH]2)CC1	586954958	BQGHXGFSDMBILS-UHFFFAOYSA-N	311.367	0.307	0	1	DCAF	
CS(=O)(=O)N(c1ccc2c(c1)CNCC2)S(C)(=O)=O	13766756	SGFGDJOGEIILEY-UHFFFAOYSA-N	304.393	0.058	0	1	DCAF	
CCC1=NO[C@@H](Cn2ncc(N3CCCN(C)CC3)cc2=O)C1	19789790	CZRVEXZBDDIMQS-OAHLLOKOSA-N	319.409	0.940	0	1	DCAF	
O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccncc1F	2356295155	GCCRUFLDDRIIST-FQKPHLNHSA-N	320.324	0.233	0	1	DCAF	
CNS(=O)(=O)c1cc(-c2nc3cnc(N)cc3[nH]2)n(C)c1	586946744	FOAGYNNDOAHZIQ-UHFFFAOYSA-N	306.351	0.454	0	1	DCAF	
CN1CCc2cnn(C)c2[C@]12CCC[C@@H]1[C@H](C(=O)O)NC[C@@H]12	963954441	KIWMDNBIKJIFBX-BCUIYNNISA-N	304.394	0.576	0	1	DCAF	
CCCCn1nnnc1Sc1c(OC)nc(=N)[nH]c1OC	1857556986	CWUDKMCQKCZESZ-UHFFFAOYSA-N	311.371	0.844	0	1	DCAF	
COc1cc(/C=C/C(=O)NCCCC[C@H](N)CN)ccc1O	1772621525	OEMLNEYWYLURBS-CFNZNRNTSA-N	307.394	0.987	0	1	DCAF	
C[C@@H](O)CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C	13652411	LHZJKZSPWBSTPX-LLVKDONJSA-N	308.382	0.765	0	1	DCAF	
O=c1c(=CS(=O)(=O)Nc2ccccc2)nc(O)n2cccc12	1857581116	UWBCZFSBZVSRNX-UHFFFAOYSA-N	317.326	0.299	0	1	DCAF	
CC[C@@H]1C(=O)CCCCN2CC[C@@]3(OC(=O)[C@H](C)[C@@H]3[C@H]1O)C2=O	2356418052	VZKGMGRBYGXXIX-WRHHYAMVSA-N	323.389	0.907	0	1	DCAF	
COCCN1C(=O)CO[C@@H]2CN(Cc3ccccc3OC)C[C@H]21	2356286480	YIKXVUVYYVNIIT-GDBMZVCRSA-N	320.389	0.753	0	1	DCAF	
CNC(=O)COc1ccccc1OC[C@@H](O)[C@@H](C)NC(C)C	28768925	MBGUZDMWWBKRGE-CHWSQXEVSA-N	310.394	0.938	0	1	DCAF	
COCCOC(=O)[C@@H]1C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@@]12O	136993801	PJHZHXYVSKXHCV-VBNZEHGJSA-N	319.313	0.039	0	1	DCAF	
CC1=C(c2ccc3nc([C@@]4(N)CCOC4)[nH]c3c2)NNC(=O)C1	587248791	WFTUPXIXCLBYTB-MRXNPFEDSA-N	313.361	0.893	0	1	DCAF	
CN(Cc1nc2ccnc(N)c2[nH]1)S(=O)(=O)c1cccnc1	586929489	WHUFTTJPJDJSGQ-UHFFFAOYSA-N	318.362	0.756	0	1	DCAF	
CCOC(=O)C(=O)N1CCCc2c1ccc1[nH]c(=O)c(=O)[nH]c21	13743370	CDKPMQBRVQZCCW-UHFFFAOYSA-N	317.301	0.059	0	1	DCAF	
CN1CCN(c2nc(COc3ccccc3)nc(=N)[nH]2)CC1	1857565884	FRSPYOUEGGGSKQ-UHFFFAOYSA-N	300.366	0.615	0	1	DCAF	
O[C@@H]1[C@@H](NCc2ccncc2F)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356295158	GCCRUFLDDRIIST-KHMAMNHCSA-N	320.324	0.233	0	1	DCAF	
CC1(C)[C@@H](Cn2nnc3c(N)nc(N)nc32)CC[C@@]1(C)CO	28636214	GPSXTQMAWUOFEN-CLAHSXSESA-N	305.386	0.821	0	1	DCAF	
N=C1N[C@@H]2n3cc(Br)cc3C(=O)N3CCC[C@@]23N1	13379779	ANCHLEBCUYPRNH-KOLCDFICSA-N	310.155	0.823	0	1	DCAF	biogenic
COC(=O)CCNc1nc(N2CCCN(C)CC2)ncc1C	82202626	JESHQYTYDAFCHP-UHFFFAOYSA-N	307.398	0.902	0	1	DCAF	
O[C@@H]1CN[C@H](CNCC2CCN(Cc3ccccc3)CC2)[C@H]1O	40455120	DRPOVXNOVAPPSV-KZNAEPCWSA-N	319.449	0.182	0	1	DCAF	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc3nc(O)[nH]c3cc2[nH]1	587971142	USEMLZUQEGPIIG-AYMMMOKOSA-N	302.246	0.644	0	1	DCAF	
CN[C@H](c1cccnc1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587226112	PCEWGFPCYGKHFB-GFCCVEGCSA-N	317.374	0.914	0	1	DCAF	
O=C1COc2cc3[nH]c([C@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)nc3cc2N1	587971128	ULBRYHNUTQBIHR-RTCCRHLQSA-N	317.257	0.393	0	1	DCAF	
CC(C)Nc1nc(O)n(O)c(=O)c1C(=O)NCc1ccccc1	1857606341	VZMDZXFRZYBQKO-UHFFFAOYSA-N	318.333	0.937	0	1	DCAF	
O=C(CCCS(=O)(=O)c1ccccc1)N[C@H]1CCOC1=O	1857616902	IMWIYQHJNAXHKW-LBPRGKRZSA-N	311.359	0.672	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)[C@H](O)c1ccccc1	1077127	VXRTUXGMCSLHLX-MBJXGIAVSA-N	312.325	0.558	0	1	DCAF	
Cn1c(=O)n(CC(=O)NCc2cccnc2)c(=O)c2ccccc21	2922902	JVOGEBLITPLELI-UHFFFAOYSA-N	324.340	0.412	0	1	DCAF	
COc1ccc(OCCCN)c(CN2CCN(C(=N)N)CC2)c1	3589880	XWWAFELYNPUCDX-UHFFFAOYSA-N	321.425	0.434	0	1	DCAF	in-vitro
Cc1cc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@H]2O)n(C)n1	2356287730	OYFVRRZDGDMTRB-ZGKBOVNRSA-N	316.361	0.131	0	1	DCAF	
O=S(=O)(/C=C/S(=O)(=O)c1ccccc1)CC1=NCCO1	53298866	RZUDLDTZSSWHBU-CMDGGOBGSA-N	315.372	0.775	0	1	DCAF	
O=Cc1ccc([C@@H](O)[C@H](O)CO)n1CCc1ccc(O)cc1	2356718220	OFBWCUWERYAJIG-HZPDHXFCSA-N	305.330	0.636	0	1	DCAF	
COC(=O)CCNS(=O)(=O)c1ccc2nsnc2c1	36386627	JGSAQUSLWVMJIF-UHFFFAOYSA-N	301.349	0.533	0	3	DCAF	
Nc1nc(N)c(NC(=O)Nc2ccc(C(=O)O)cc2)c(=O)[nH]1	98208619	PYZLZAMQAFSOFT-UHFFFAOYSA-N	304.266	0.277	0	1	DCAF	in-vitro
O[C@H]1CC[C@@]2(O)N3CC[C@@]2(c2cc4c(cc2C3)OCO4)[C@H]1O	13410417	JGIXBILANPPASC-KSYCFECVSA-N	305.330	0.077	0	1	DCAF	
CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	13515321	RMMXLHZEVYNSJO-LJEOGPRASA-N	316.394	0.496	0	1	DCAF	
CCN1C(=O)C[C@]2(C(=O)N(C)C(=O)c3ccc(Cl)cc32)C1=O	13601205	YQPYTXPQKCSXGT-HNNXBMFYSA-N	320.732	0.969	0	1	DCAF	
CN(C)c1ccccc1NC(P(=O)(O)O)P(=O)(O)O	13673750	PLCVHGKFNOVDBH-UHFFFAOYSA-N	310.183	0.804	0	1	DCAF	
CC(=O)N1CCN(C(=O)CCn2nnc3ccccc32)CC1	201488446	BTKPOPACNCUTLZ-UHFFFAOYSA-N	301.350	0.512	0	3	DCAF	
CCS(=O)(=O)Nc1ccc(C(=O)Cn2cc[n+](C)c2)cc1	27756156	VFNBPHZSIGTMBV-UHFFFAOYSA-O	308.383	0.957	0	1	DCAF	
C[C@H](NC(=O)[C@H](N)CCC(=O)OCCc1ccccc1)C(=O)O	72180830	ASJNQYHGZJASKS-WCQYABFASA-N	322.361	0.469	0	1	DCAF	
N[C@H]1C[C@@H](N)[C@H](O)C[C@@H]1C(=O)Nc1ccc(-n2ccnc2)cc1	40698638	SQXVFNQOLNKGTI-BYNSBNAKSA-N	315.377	0.236	0	1	DCAF	
CN1CCC2=C[C@H](O)[C@H]3NC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5	96908968	DODKLCRQANWRGB-AEAUEXCSSA-N	314.341	0.616	0	1	DCAF	
CCN(CC)c1nc(N2CCN(C)CC2)nc2c1CCNCC2	96928119	GZURSAIUACPCNO-UHFFFAOYSA-N	318.469	0.763	0	1	DCAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)NCC1CC1	95906199	NHFWYUZGQBBGNT-ZNMIVQPWSA-N	322.405	0.504	0	1	DCAF	
C=CS(=O)(=O)N1CC[C@@H](NC(=O)C(=O)c2ccccc2)C1	618017148	GOSOGAQVNVGMLG-GFCCVEGCSA-N	308.359	0.533	0	1	DCAF	
CN1[C@H]2CC(OC(=O)C=Cc3ccccc3)C[C@H]1[C@H](O)[C@H]2O	2356578848	IZCQGLARMPGXJE-OTRWWLKZSA-N	303.358	0.810	0	1	DCAF	
CC(=C[C@H](O)[C@@H](O)[C@@](C)(O)C1CCC(CO)CC1)C(=O)O	2356762020	RXXXOLSHEDHXLP-MIQYRIAESA-N	302.367	0.289	0	1	DCAF	
CCOCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O	473152144	VAVFBJFLXGHSPQ-UHFFFAOYSA-N	324.362	0.620	0	1	DCAF	
CCOC(=O)[C@@H](c1c(O)nc(O)nc1O)c1c(O)n[nH]c1C	653758643	KMGHDJZVIVBYRS-ZCFIWIBFSA-N	310.266	0.026	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2c(F)cnc(Br)c2[nH]1	586894162	YJRMQPZNNBHGAX-NTSWFWBYSA-N	320.074	0.338	0	1	DCAF	
O=C(O)CNC(=O)c1c(O)cc(-c2ccccc2)c2ncnn12	116307700	MIDRAFYNKGNQCW-UHFFFAOYSA-N	312.285	0.916	0	1	DCAF	
CN1CCc2ccc(OC[C@H](O)CN3CCOCC3)cc2C1=O	1857539663	GTWWUTRMLVMJOY-CQSZACIVSA-N	320.389	0.387	0	1	DCAF	
COCCOCC1(CNCc2nccs2)C[C@@H](O)[C@H](O)C1	2356298638	PYPKWJXGICYSRL-VXGBXAGGSA-N	316.423	0.398	0	1	DCAF	
Cn1ccn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc12	64539665	UDYIAZORXJZVIL-UHFFFAOYSA-N	316.292	0.808	0	1	DCAF	
CCCn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)C[C@@H](CC)N2	82208214	YANHZTOKOIGRIL-SNVBAGLBSA-N	306.366	0.973	0	1	DCAF	
CC(=O)NC[C@@H]1CN(c2cccc(S(C)(=O)=O)c2)C(=O)O1	40641427	ZDVYTOXILXAHIZ-LLVKDONJSA-N	312.347	0.551	0	1	DCAF	
CCCN(C[C@H]1N[C@H](CO)[C@@H]1c1ccccc1)C(=O)COC	95871877	NRDYWMHVXBRNNR-BFYDXBDKSA-N	306.406	0.988	0	1	DCAF	
Nc1nnc(CS(=O)(=O)C2=NNC[C@@H]2c2ccccc2)s1	1772578335	YUWQVDFQPCQBDU-SECBINFHSA-N	323.403	0.736	0	1	DCAF	
CC(C)NC(=O)NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@H]1O	2356365456	MKAYCIKXSUEMGV-HZSPNIEDSA-N	308.382	0.007	0	1	DCAF	
CC1(C)C[C@@]2(O)C(=O)O[C@H]3O[C@@]45CCC[C@]46[C@@H](C[C@@H]1[C@]326)OC5=O	103104511	RMDHWCAIYRBVNJ-JIYOZXNQSA-N	320.341	0.901	0	1	DCAF	
N[C@H](CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O	69486575	OENXQSMWQGKVHG-SNVBAGLBSA-N	319.317	0.914	0	1	DCAF	endogenous,in-vitro
COCCNCc1nc(C(=O)N2CCN(C(C)C)CC2)co1	35978051	VAJDOQWGIUGYOT-UHFFFAOYSA-N	310.398	0.577	0	1	DCAF	
CC(C)(O)[C@H](O)[C@H](O)[C@@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1O	15044746	XKUCPSVYNUBFAI-CTHBEMJXSA-N	322.313	0.080	0	1	DCAF	biogenic
N[C@H](N=O)c1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1	586930063	NZBUKUYCNOLCIC-LLVKDONJSA-N	320.334	0.929	0	1	DCAF	
O=C1CO[C@@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1ccccn1	2356372913	OSHOXSQLZNPGKE-ZIAGYGMSSA-N	313.361	0.417	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356316227	NKBSDZWNBLUILH-RYPNDVFKSA-N	302.334	0.094	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O	2356317972	GVECSFFLZYNEBO-UMVBOHGHSA-N	320.297	0.454	0	1	DCAF	
CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NC(C)C)O[C@@H]2[C@@H]1O	2356290202	LVZKNIZJJXWBNN-AMVBZWJASA-N	300.399	0.185	0	1	DCAF	
C[C@@H]1[C@@H]2C[C@H]([C@H](S(=O)(=O)N3CCOCC3)C2=O)C1(C)C	100312236	CAGCIDMKRSNJDS-XZUYRWCXSA-N	301.408	0.898	0	1	DCAF	
CS(=O)(=O)N1CC[C@@H]2NC(=O)N(c3ccccc3)C(=O)[C@H]21	2356816483	DBQBQGFHRWFTMA-QWRGUYRKSA-N	309.347	0.145	0	1	DCAF	
C[C@H](O)C[C@H]1[C@@H](OC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O	49068231	PJDNUTKOHPACDR-ARYYTZDLSA-N	304.383	0.162	0	1	DCAF	
N[C@@H](C[C@@H](CCC(=O)NCc1ccccc1)C(=O)O)C(=O)O	40934764	HMSFZCZUJKRFNW-NEPJUHHUSA-N	308.334	0.586	0	1	DCAF	
Nc1ccc(C(=O)NCCNC(=O)CCCCC(=O)NO)cc1	142684086	XPOLLRZVEJOOKY-UHFFFAOYSA-N	322.365	0.181	0	1	DCAF	
O=C(CCN1C(=O)N[C@@H]2CCCC[C@H]2C1=O)N1CCOCC1	618011903	PHXNQFLWKVQLRX-VXGBXAGGSA-N	309.366	0.346	0	1	DCAF	
OC[C@H](O)[C@@H](O)c1nc2c(Cl)c(Br)cnc2[nH]1	586885422	CEVQNQXJIISFEL-MHTLYPKNSA-N	322.546	0.760	0	1	DCAF	
O=c1ccc(S(=O)(=O)c2cc3cc4c(cc3[nH]2)OCO4)n[nH]1	11536202	LCVXWZKNHISEPA-UHFFFAOYSA-N	319.298	0.813	0	1	DCAF	
CCOC(=O)[C@@H](NC(=O)c1cccc(NC=O)c1O)[C@H](C)O	2356383604	RXPVGQMHHCYAKH-KWQFWETISA-N	310.306	0.003	0	1	DCAF	
CN1C[C@H](NS(C)(=O)=O)C[C@H]1c1nc(-c2ccncc2)no1	2356332281	CTXZNMBPALNCCQ-MNOVXSKESA-N	323.378	0.426	0	1	DCAF	
CC(C)=CC[C@H](O)C(C)=CCC[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	2356783119	KVQNAYKJHQZVPK-GVRJEKJASA-N	300.395	0.912	0	1	DCAF	
CNS(=O)(=O)c1cc(-c2nc3cc(N)c(N)cc3[nH]2)n(C)c1	586947537	RFOYLMGXPSBGHF-UHFFFAOYSA-N	320.378	0.641	0	1	DCAF	
CCOC(=O)Cn1c(=O)n(C)s/c1=N\Cc1ccccc1	29124273	LIGOFAQZGNJLMX-SQFISAMPSA-N	307.375	0.912	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@H]2O)no1	2356742395	PSIHBJBBVNLORV-SCUASFONSA-N	303.318	0.386	0	1	DCAF	
CSc1nc2c(C)nsc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	32139449	PAGGYHJQVZRZGF-ZOQUXTDFSA-N	317.392	0.135	0	1	DCAF	
Cn1cccc1C(=O)NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O	35323315	KMIXNGXFOCHOTL-SHQYZIJESA-N	311.341	0.723	0	1	DCAF	
CC1(C)OC[C@@H]2O[C@]3([C@H](O)CCO)OC(C)(C)O[C@@H]3[C@H]2O1	299814526	LMYGIECOUAXPCD-ZRDGONRFSA-N	304.339	0.128	0	1	DCAF	
COc1c(O)cc2c(=O)c3c(oc2c1C(=O)O)C[C@@](C)(O)OC3	2356324435	ISAJBGUMENRTOX-HNNXBMFYSA-N	322.269	0.987	0	1	DCAF	
N[C@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)=C(O)O	100386890	MRGPFLFUFMHRRB-GFCCVEGCSA-N	318.333	0.629	0	1	DCAF	endogenous,in-vitro
C[C@@H]1O[C@H](OC(=O)c2cc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@@H]1O	2356659729	PRFUBIMQTZDEPA-VDFBQXBGSA-N	307.302	0.152	0	1	DCAF	
COCCc1nccc(C[C@@H]2[C@H](CO)[C@H](O)C[C@H]2N(C)C)n1	2356748595	JSGVYQKUWFZZAT-LXTVHRRPSA-N	309.410	0.128	0	1	DCAF	
CCOc1ccc2[nH]n(C[C@@]3(C)NC(=O)NC3=O)c(=O)c2c1	38265713	VHMRFOPHQUZVGY-CQSZACIVSA-N	304.306	0.326	0	1	DCAF	
CC(C)C(=O)N[C@@H](CCC(N)=O)C(=O)NCCc1ccccc1	14592726	NDKMKIMAFUMVND-AWEZNQCLSA-N	319.405	0.752	0	1	DCAF	biogenic
O=C(NCc1ccncc1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1	95598659	KOKKBCLXJFOIFB-KBPBESRZSA-N	302.378	0.441	0	3	DCAF	
CC(C)C[C@@H](NC(=O)O[C@H](CCC(=O)O)C(=O)O)C(=O)O	1857575665	WQDZXAWSGIQGKR-HTQZYQBOSA-N	305.283	0.530	0	1	DCAF	
COCCO/C(O)=C1\C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@@]12O	101489872	NOWNOJHZFOZYLG-KBYULJEUSA-N	319.313	0.666	0	1	DCAF	
O=C(Nc1nnn[nH]1)c1cnc2sc3ccccc3n2c1=O	27656074	IVRZHCPGPPBIHN-UHFFFAOYSA-N	313.302	0.675	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2c(Br)ccnc2[nH]1	586893968	WTEBSMBCANWSSL-WDSKDSINSA-N	302.084	0.199	0	1	DCAF	
NS(=O)(=O)c1ccc2nc([C@@H](O)c3cccc(O)c3)[nH]c2c1	586889835	HJIJDEWSDYNXOW-ZDUSSCGKSA-N	319.342	0.998	0	1	DCAF	
COc1ccc([C@@H](O)[P@](=O)(O)CC[C@H](N)C(=O)O)cc1	1772637040	RIRXMHQEWQHWPO-JQWIXIFHSA-N	303.251	0.759	0	1	DCAF	
C[C@@]12C[C@@]34C[C@@]5(O[C@@]3(O1)[C@@]1(O)CO[C@@H](C1)C4=O)[C@@H]2CC[C@]5(C)O	2356326667	YAHTYSQPIJMYGU-FKMLKJQMSA-N	322.357	0.285	0	1	DCAF	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2c(O)ncnc2[nH]1	586961279	GZDPZSUNJHUVGF-BYPYZUCNSA-N	305.323	0.990	0	1	DCAF	
COc1cc(-c2nc3c(O)nc(N)nc3[nH]2)cc(OC)c1O	587786768	WXBAPHFGPKFRKQ-UHFFFAOYSA-N	303.278	1.031	0	1	DCAF	
CC1CCC(NS(=O)(=O)Cc2nc3c(N)ncnc3[nH]2)CC1	586953709	YFERKOZTDLYRLD-UHFFFAOYSA-N	324.410	0.933	0	1	DCAF	
O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccc2O)B(O)O1	204639331	AQRCFCIFZVTCFW-JQWIXIFHSA-N	307.111	0.093	0	1	DCAF	
CN(C)CCN(C)[C@@H]1CN(Cc2ccccc2)S(=O)(=O)C1	96021050	XTHRZGSIKMHOJV-OAHLLOKOSA-N	311.451	0.694	0	3	DCAF	
CS(=O)(=O)N1C[C@@H]2[C@H](CCCN2Cc2nccs2)C1	299841664	APTNZZABVBUHDU-GHMZBOCLSA-N	301.437	0.999	0	1	DCAF	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2cnnc(O)c2[nH]1	586960347	BBYZRYVSYWCPOI-SCSAIBSYSA-N	305.323	0.990	0	1	DCAF	
COC(=O)[C@H]1CNCC[C@@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587441964	WFZFLQSSQZGJJW-QFSBIZTOSA-N	317.341	0.964	0	1	DCAF	
O=C1c2c(O)cc(O)cc2O[C@H]2Oc3cc(O)ccc3[C@@]12O	13480310	ABUIAOWZMATLQK-HUUCEWRRSA-N	302.238	0.985	0	1	DCAF	biogenic
CCCCC(=O)O[C@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	26941372	YMYBJIACIPDUHX-JUJYEKSXSA-N	304.339	0.318	0	1	DCAF	
COCC(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCCCC1	2356537785	GJEJFFGUQWRZLK-BZUAXINKSA-N	309.454	0.945	0	1	DCAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc2cccc(O)c12	2356654173	PXAQGWCOXJEGQN-DTZQCDIJSA-N	322.313	0.372	0	1	DCAF	
COCCNC(=O)[C@@H]1O[C@@H](CCN2CCCCC2)CC[C@@H]1O	2356865306	WBBWIJFLLUGOFV-QLFBSQMISA-N	314.426	0.534	0	1	DCAF	
O=C1c2c(O)cc(O)cc2O[C@@H]2Oc3cc(O)ccc3[C@@]12O	13480309	ABUIAOWZMATLQK-LSDHHAIUSA-N	302.238	0.985	0	1	DCAF	biogenic
Cc1cc(=O)oc2cc(NCCN(CCN)CCN)ccc12	98082216	AOLVSWDHNWQXPJ-UHFFFAOYSA-N	304.394	0.733	0	1	DCAF	
CCOC(=O)C1=C(NC2CC2)C(=O)N(C2CC2)[C@@H]1C(=O)OCC	299820121	DTBWMJVBQHNSOM-ZDUSSCGKSA-N	322.361	0.492	0	1	DCAF	
CCS(=O)(=O)c1ccc2nc(C[C@H](O)CC(=O)O)[nH]c2c1	586893329	XLUMDYDEMHLCTE-QMMMGPOBSA-N	312.347	0.735	0	1	DCAF	
CC(C)[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	13536989	KUCDVMJWKRRZCK-NWDGAFQWSA-N	315.414	0.725	0	1	DCAF	
CC[C@H](C)[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27643408	YIXFYBYGKKXNGM-GZMMTYOYSA-N	314.363	0.563	0	1	DCAF	
CC(C)[C@@H](NC(=O)[C@H](N)Cc1ccccc1)P(=O)(O)O	66074640	QDAZTQKITKVCOA-YPMHNXCESA-N	300.295	0.832	0	1	DCAF	
CC(C)CNc1c2n(c(=O)n(Cc3ccncc3)c1=O)CCN2	82204675	JMCDBVGGBCVIHL-UHFFFAOYSA-N	315.377	0.947	0	1	DCAF	
COC(=O)C[C@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1	95675456	GVTOYTHYWUUIIC-MCIONIFRSA-N	305.330	0.664	0	1	DCAF	
NS(=O)(=O)c1ccc(CCc2nc3c(O)ncnc3[nH]2)cc1	586930786	YIJDUWIZCLZZQM-UHFFFAOYSA-N	319.346	0.491	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)C(=O)N[C@@]12CCOc1ccc(F)cc12	13820650	XVQHCPUZEQPNIW-XHDPSFHLSA-N	307.277	0.682	0	1	DCAF	
CC(C)[C@H](N)C(=O)N[C@@H](C[C@H]1C=N[C@@H]2C=CC=C[C@@H]12)C(=O)O	169712968	VCOGJFSLUZDROP-HPCHECBXSA-N	305.378	0.741	0	1	DCAF	
CNC(=O)[C@H](C1CC1)N1CCC[C@@H]1C(=O)NCc1ccccn1	2356290506	VKLISHXZNQJQBS-CABCVRRESA-N	316.405	0.687	0	1	DCAF	
O=C(NCCNC[C@@H](O)COc1ccccc1O)[C@H]1CCCO1	29217048	MPXWTTVUPNMBID-IUODEOHRSA-N	324.377	0.017	0	1	DCAF	
CCOC(=O)C[C@H](Cc1ccccc1)NC(=O)[C@H](N)CC(=O)O	27649119	QHENODKBDOALNQ-QWHCGFSZSA-N	322.361	0.469	0	1	DCAF	
COc1cc(Cc2cnc(N)nc2N)cc(C[C@@H](C)O)c1O	26146341	WRTDZAZMGCWWCS-MRVPVSSYSA-N	304.350	0.869	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2cccnc2)[C@H]1O)C1CCCC1	2356518960	IUIZLBQOMKZLRS-OWCLPIDISA-N	319.405	0.606	0	1	DCAF	
COC(=O)[C@H]1Cc2c(OC)ccc(OC)c2[C@H](O)[C@@H]1C(=O)OC	17256530	RWZOQXAXPWATJV-FZZIBODNSA-N	324.329	0.872	0	1	DCAF	
C[C@@H]1C(=O)c2nc(CCCN3N=CCCC3=O)[nH]c2N(C)C1=O	100034549	XYXWLAXBEXOBHE-SECBINFHSA-N	317.349	0.746	0	1	DCAF	
CO[C@H]1C=C[C@@]23c4cc5c(cc4[C@@H](O)N(C[C@@H]2O)[C@H]3C1)OCO5	238761849	ZSTPNQLNQBRLQF-QAOHARPCSA-N	317.341	0.678	0	1	DCAF	
Oc1cc(O)nc(SCc2nc3c(O)nc(O)nc3[nH]2)n1	586966256	CSBICAHAAVRJKA-UHFFFAOYSA-N	308.279	0.258	0	1	DCAF	
NC(=S)CN1C(=O)c2ccccc2N/C1=C/N1CCOCC1	957877295	RSNNDHMXHGBFOI-UVTDQMKNSA-N	318.402	0.972	0	1	DCAF	
Cc1c2c(nn1C)[C@H](c1cc3c(cn1)OCO3)N[C@H](C(=O)O)C2	962712750	OFLNBFHFCHELKZ-HZMBPMFUSA-N	316.317	0.541	0	1	DCAF	
CN1C(=O)C[C@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12	14976542	OIMGMCBVRUJTEA-AWEZNQCLSA-N	322.704	0.398	0	1	DCAF	
CC(=O)Nc1ccc(OC(=O)[C@@H]2CCCN2C(=O)CN)cc1	28335687	HIOYARNMCOZWPA-ZDUSSCGKSA-N	305.334	0.500	0	1	DCAF	
CCCCN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(CC3CC3)C2)C1=O	2356759048	DTAKXTSZHBLMRY-ZIAGYGMSSA-N	321.421	0.055	0	1	DCAF	
COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1C(=O)OC	32152585	QDJPGDCRLZYJGQ-UHFFFAOYSA-N	310.258	0.833	0	1	DCAF	
OC[C@H]1O[C@H](CNCc2ccc(Cl)cc2Cl)[C@@H](O)[C@@H]1O	40402035	CNUQJVZDHVOZCR-FDYHWXHSSA-N	322.188	0.565	0	1	DCAF	
COC(=O)CCC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O	40940053	CFIYXBZHTGQXOS-LBPRGKRZSA-N	300.355	0.176	0	1	DCAF	
COC(=O)CC[C@H](NC(=O)[C@H](N)Cc1ccccc1)C(=O)OC	40860421	YRUOJDKQOYVUNF-OLZOCXBDSA-N	322.361	0.167	0	1	DCAF	
CC(=O)Nc1c2n(c(=O)n(Cc3ccc(F)cc3)c1=O)CCN2	82204874	CAOWYNNNFSJZRW-UHFFFAOYSA-N	318.308	0.581	0	1	DCAF	
CC(C)CC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]21	253635040	AZOOEWLTPKNPLI-YBPUZQHNSA-N	304.339	0.174	0	1	DCAF	
Cn1ccc(=N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)cc1	377813704	SOSLTVKKLIDCOY-JBLDHEPKSA-N	307.375	0.441	0	1	DCAF	
CS(=O)(=O)/C=C/c1nc2ccc(S(=O)(=O)O)cc2[nH]1	586927065	SIGGUDBQUIQCCD-SNAWJCMRSA-N	302.333	0.825	0	1	DCAF	
Nc1ccnc2nc(-c3ccc(CS(N)(=O)=O)cc3)[nH]c12	586930139	MTWSNIOTWJTRSX-UHFFFAOYSA-N	303.347	0.996	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NC2CCC2)[C@@H]1O)c1ccc(F)cc1	2356307887	BODWNPWFRQYGKF-ILXRZTDVSA-N	308.353	0.826	0	1	DCAF	
O=C1CCCN1C[C@@H](O)CN1CCN(c2ccccc2F)CC1	103219824	RHSWMANYLKYBHS-AWEZNQCLSA-N	321.396	0.931	0	1	DCAF	
Cc1nc(C(=O)[C@@H]2CCCN2C(=O)CNC(C)(C)C(=O)O)no1	28823298	FBOJSRTUBNVPNT-VIFPVBQESA-N	324.337	0.005	0	1	DCAF	
COC(=O)[C@@H]1c2c(oc3cccc(O)c3c2=O)C[C@@](C)(O)[C@H]1O	2356491959	SNONMTWEUGSZCO-IVMMDQJWSA-N	320.297	0.423	0	1	DCAF	
COC[C@H](C)Nc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C	82203281	IJRNNFDNAWAGIS-RYUDHWBXSA-N	307.398	0.934	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CN1C(=O)COCC1=O)O2	587392060	QPCRDROGHNGTFH-INIZCTEOSA-N	318.329	0.687	0	1	DCAF	
NS(=O)(=O)c1cc(S(=O)(=O)c2cccc(O)c2)cs1	13727900	LRQUYRADZABVMX-UHFFFAOYSA-N	319.385	0.934	0	1	DCAF	
CCC(CC)[C@@H](NC(C)=O)[C@@H]1C[C@H](C(=O)O)C[C@H]1NC(=N)N	3981611	FOCBRFMNUQOMCY-UMSGYPCISA-N	312.414	0.890	0	1	DCAF	in-vivo
COc1cc2c(cc1C(N)=O)[C@@]1(C=CN2)N[C@H](C(=O)O)CS1	1857582925	QYIPJXXQVWUFIJ-HZMBPMFUSA-N	321.358	0.676	0	1	DCAF	
CC[C@@H](Sc1nc(C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)O	4960340	YXQMHOGGZFYKPI-SSDOTTSWSA-N	324.362	0.291	0	1	DCAF	
C[C@@]12CCC[C@]3(C)C4=CC(=O)O[C@H](O)[C@]45O[C@@H]5[C@@H](OC1=O)[C@@H]23	6500010	GEOBAHFMJINOOY-JJOCAMIUSA-N	306.314	0.677	0	1	DCAF	
Cc1cc(=O)n2nc(N(C)CC(=O)N3CCCCC3)sc2n1	6807312	TVBLTWLTLRZXJC-UHFFFAOYSA-N	321.406	0.908	0	1	DCAF	
COC(=O)CNC(=O)[C@@]1(C)C=CCN1C(=O)c1ccccc1	7992769	OPORFLRMANGFPX-MRXNPFEDSA-N	302.330	0.747	0	3	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@@H](O)C=C(C(=O)O)C[C@@H]1O	2356671677	HLTJQPFRKIIQGY-KCQAQPDRSA-N	320.297	0.454	0	1	DCAF	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)NCC1CC1	618014374	XMEGTWFALXHXQW-WBIUFABUSA-N	302.378	0.721	0	1	DCAF	
Nc1ncnc2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc12	587141573	UBPXBQUSOHIIJK-UHFFFAOYSA-N	308.298	0.389	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(CO)O[C@@H](CO)C1=O)O2	587412697	ODGDLKLSFZUJPO-BBRMVZONSA-N	319.313	0.118	0	1	DCAF	
CC1(NC(=O)c2nn(-c3c[n+]([O-])ccn3)c3c2C[C@@H]2C[C@H]32)CC1	143916585	DNXVUTQUJANOJO-UWVGGRQHSA-N	311.345	0.843	0	1	DCAF	
C[C@H]1CCC[C@@H](NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)[C@@H]1C	7141164	BMHDGPZMIKRYQZ-IQJOONFLSA-N	323.349	0.161	0	1	DCAF	
CN(C)Cc1cc(C[C@H]2C[C@H](NC(=O)C(=O)O)C2(C)C)no1	2356308209	AXSJLRSYXKASRW-CABZTGNLSA-N	309.366	0.894	0	1	DCAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NC1CCC1	95903583	SHEAGFRNNMNILH-RBSFLKMASA-N	322.405	0.646	0	1	DCAF	
O=C(C[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)NC1CCC1	95903587	XFXJILUOKJEPJR-QLFBSQMISA-N	324.421	0.870	0	1	DCAF	
CCCSC[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@H]1O	261168679	SMSLFFRQRVMFGA-JAAHAHCPSA-N	323.422	0.418	0	1	DCAF	
NC(=O)c1c(F)ccc(OCCCCOC[C@@H](O)CO)c1F	299830168	WYFRYZDVXKZFKY-VIFPVBQESA-N	319.304	0.593	0	1	DCAF	
COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN[C@@H](C(=O)O)[C@H]41)[C@@H](C2)C3=O	587439668	MCQBKBICPIQKDL-UDQBTXHLSA-N	315.325	0.874	0	1	DCAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1CO	1772587869	ADUJCKRFOMFHAE-LBPRGKRZSA-N	316.354	0.039	0	1	DCAF	
CC1(C)O[C@@H]([C@@H](O)[C@H](O)C2SCCCS2)[C@@H](CO)O1	5850146	CSZFPFAJPJDJJD-XFWSIPNHSA-N	310.437	0.417	0	1	DCAF	
O=c1[nH]c2c(n3ccnc13)Cc1cc(S(=O)(=O)O)ccc1-2	1886379	YNXUXWRBCBETPI-UHFFFAOYSA-N	303.299	0.841	0	1	DCAF	
O=C(CN1CC(=O)N2CCC[C@@H]2C1=O)NC1CCCCCC1	6847079	BSCFBWHJQANCMF-CYBMUJFWSA-N	307.394	0.659	0	1	DCAF	
CN(C)CCNc1n[n+]([O-])c2c3c(ccc2[n+]1[O-])CCCC3	101968130	CMOAKBFUHGDDSG-UHFFFAOYSA-N	303.366	0.354	0	1	DCAF	
CCOC(=O)C=C[C@]1(C)O[C@@]2(C)[C@H](C)O[C@@](C)([C@H]1O)[C@H]2O	2356700267	FRLRRMJZVHMFIH-WAMUIGSASA-N	300.351	0.553	0	1	DCAF	
CC=C(C)C(=O)O[C@H](C=C[C@H](O)[C@@H](C)O)[C@H](O)CCC(=O)O	2356855094	QZCLJZCJRUNWFO-YVECIDJPSA-N	316.350	0.388	0	1	DCAF	
COC(=O)Cn1c(=O)c(NCCC(C)C)c2n(c1=O)[C@@H](C)CN2	82212080	ASEFXKBIEGDBML-JTQLQIEISA-N	324.381	0.628	0	1	DCAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	95626121	JOHLBVHVVBAEGN-TTWKXRGXSA-N	316.394	0.630	0	1	DCAF	in-man
CC(C)(C)CC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1[C@H](O)CO	253636658	NWZIMBCJMGLFCD-GCJRFFTHSA-N	318.366	0.564	0	1	DCAF	
CNS(=O)(=O)NCc1nc2c(Cl)c(Cl)cnc2[nH]1	586942693	OYMSSXDVWSWXIK-UHFFFAOYSA-N	310.166	0.819	0	1	DCAF	
NS(=O)(=O)c1cc(C(=O)NCCO)c(Cl)cc1Cl	1149084356	UISZEPPPNAJTCZ-UHFFFAOYSA-N	313.162	0.363	0	1	DCAF	
OC[C@@H]1C[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O1	12405898	ZUMCXPZUDNKPKF-FIXISWKDSA-N	319.365	0.822	0	1	DCAF	
C[C@H](O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	64526793	DERRDYZENKFECJ-VIFPVBQESA-N	314.319	0.291	0	1	DCAF	
CC(C)CNc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO	84713665	GMWBYRJDLPKEMW-YHYXMXQVSA-N	318.381	0.692	0	1	DCAF	
Cc1c(Sc2cccc(O)c2)n(OCCO)c(=O)[nH]c1=O	98083689	JVZRWVHGCZLXQX-UHFFFAOYSA-N	310.331	0.123	0	1	DCAF	
Cc1cc2c(cc1O)[C@@]1(CC(=O)NC[C@H]1C)N[C@H](C(=O)O)C2	963509396	MWKKDWMMFXDXFX-ABYOOWDOSA-N	304.346	0.651	0	1	DCAF	
O=C(O)[C@H]1NCCN(C(=O)/C=C/c2ccccc2)[C@H]1C(=O)O	13642354	KUBGBPOSXKHQAN-VFZNBBLXSA-N	304.302	0.038	0	1	DCAF	
CC(C)[C@H](NC(=O)Cn1cccc(N)c1=O)C(=O)C(F)(F)F	13738561	RPVAQYWPIDBFHT-JTQLQIEISA-N	319.283	0.703	0	1	DCAF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](Nc2cccc(Cl)c2)[C@H]1O	1857610867	JAERMUMTOKHESY-KSSYENDESA-N	303.742	0.206	0	1	DCAF	
Cc1csc2nc(=O)c(C(=O)NC[C@@H]3CCCO3)c(O)n12	103728882	QCIQVAMQGBYWPU-QMMMGPOBSA-N	309.347	0.679	0	3	DCAF	
OC[C@@H]1[C@@H](O)[C@@H](O)CN1Cc1cccc2ccc(Cl)nc12	64548751	XHLZIDPVPGGMQE-TYNCELHUSA-N	308.765	0.787	0	1	DCAF	
CCOC(=O)C[C@@H]1O[C@@H]2C[C@@H]3OCCC[C@@H]3O[C@H]2C[C@H]1O	2356700007	QOOXATGTXYGKLY-PMMQCXHCSA-N	300.351	0.795	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)[C@H](O)c1ccccc1	13153123	VXRTUXGMCSLHLX-ZUWCUPBKSA-N	312.325	0.558	0	1	DCAF	
CC1(C)O[C@@H]2O[C@H]([C@@H](O)CO)[C@@H](OC(=O)C3CCCC3)[C@@H]2O1	26851356	HDNFFDDECSKUTB-HXNLIRTISA-N	316.350	0.318	0	1	DCAF	
Cc1c(O)c2[nH]c(CCCN3N=CCCC3=O)nc2n(C)c1=O	26672661	SRCRMMHSAHHZIT-UHFFFAOYSA-N	317.349	0.816	0	1	DCAF	
CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccncc2)[C@@H]1O	2356835872	KVBNPZYHPICSCX-OWYFMNJBSA-N	307.394	0.366	0	1	DCAF	
CS[C@@H]1NC(=O)[C@@](Cc2ccc(O)cc2)(SC)NC1=O	14443948	ALVTZOKFXMRGEB-WCQYABFASA-N	312.416	0.929	0	1	DCAF	biogenic
OC[C@@H]1O[C@H](SCCCc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	253713806	XIEHARDFMWBINW-BTFPBAQTSA-N	314.403	0.152	0	1	DCAF	
CCOC(=O)N1CC(=O)N(CCc2ccccc2)C[C@@H](O)C1	299864321	MDDLWNRGGOYDOJ-CQSZACIVSA-N	306.362	0.891	0	1	DCAF	
C[S@](=O)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl	28764140	FVHHXOZFIRKERT-LJQANCHMSA-N	320.157	0.965	0	1	DCAF	
OC[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)[C@H](O)[C@H]1O	2356647194	FBCBBVAHCYDTAJ-BQUFFADESA-N	305.296	0.898	0	1	DCAF	
COC(=O)[C@H]1CC2=C(CN1Cc1ccc(CO)o1)N(C)[CH]N2	2356814390	FJGDXKRSOUKVDP-CYBMUJFWSA-N	306.342	0.385	0	1	DCAF	
CCc1nc(C(=O)N[C@@H](CO)CSCNC(C)=O)cs1	82071045	ZVIQKWNNBGTVMW-VIFPVBQESA-N	317.436	0.623	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@H]1O)C1CC1	2356287749	PLDODJQHYFEKDE-FRRDWIJNSA-N	318.364	0.808	0	1	DCAF	
O[C@H]1[C@H](n2ccnc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1nccs1	2356297668	XEDNNWMNDNTGPW-QLDMKTHXSA-N	308.363	0.155	0	1	DCAF	
Cc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NC2CCOCC2)n1	2356723244	BWEIPIYTKZSENB-YLFCFFPRSA-N	321.421	0.454	0	1	DCAF	
CCCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(CC3CC3)C2)C1=O	2356759046	DTAKXTSZHBLMRY-KBPBESRZSA-N	321.421	0.055	0	1	DCAF	
O[C@H]1[C@H](N2CCCC2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccc(F)cc1	2356825824	HUBQPIYXPUIXAS-HMDCTGQHSA-N	322.380	0.864	0	1	DCAF	
CC(=O)O[C@@H]1[C@@H]2C(=O)N1C(=O)CC/C=C/CCC(=O)O[C@@H]2C	43072670	VHHBLNRYEJEICL-WROLBMCZSA-N	309.318	0.923	0	1	DCAF	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCC1CC1	95904466	QYALOBJTBZUGNB-IHRRRGAJSA-N	310.394	0.337	0	1	DCAF	
O=C(O)[C@@H]1Cc2c(cnc3ccccc23)[C@]2(CCCNC2=O)N1	963220634	FDAZCGKSJORVKW-YOEHRIQHSA-N	311.341	0.939	0	1	DCAF	
Cc1cn(CCCCCCCP(=O)(O)O)c(=O)[nH]c1=O	13558072	QIFYPUZLUKPFTI-UHFFFAOYSA-N	304.283	0.973	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1nncs1	3628169	IVHYUQDKEMZHSK-OJOKCITNSA-N	319.346	0.424	0	1	DCAF	
O=C(O)CNC[P@@](=O)(O)CNC(=O)OCc1ccccc1	29408403	AJJZCXREJCMMEH-UHFFFAOYSA-N	316.250	0.772	0	1	DCAF	
COCC(=O)NCC1(COc2cccc(C)n2)C[C@@H](O)[C@H](O)C1	2356300416	JIJUMUOABDSJRL-CHWSQXEVSA-N	324.377	0.033	0	1	DCAF	
COc1cc(OC)c2c(c1)C(=O)[C@H]1C[C@H](O)C[C@@]2(O)[C@@H]1CO	2356403477	KKVJAMUGDMBKBM-JLEQDEMVSA-N	308.330	0.467	0	1	DCAF	
COc1ccc(C[C@@H]2NC(=O)[C@H](NC(=O)CN)C2(C)C)cc1	2356832809	IDNGOFSNSOWDRS-JSGCOSHPSA-N	305.378	0.206	0	1	DCAF	
OC[C@H]1O[C@@H](n2c(Cl)nc(Cl)c2Cl)[C@H](O)[C@@H]1O	33505276	MQAVFPKBUATAJX-WVQVIYPNSA-N	303.529	0.455	0	1	DCAF	
Cc1ccccc1Sc1c(C)c(=O)[nH]c(=O)n1OCCO	98085524	VMKRGTBATWACKC-UHFFFAOYSA-N	308.359	0.726	0	1	DCAF	
CCC(=O)N[C@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO	95907709	PUIRSJFEAIJHIY-IPYPFGDCSA-N	322.409	0.980	0	1	DCAF	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NC1CCC1	95908093	JYVFWYLNIXQOMW-MGPQQGTHSA-N	310.394	0.480	0	1	DCAF	
O=S1(=O)c2c(cccc2N2CC[C@@H](O)C2)O[C@H]2CCN1C2	96019208	LDAYJESNHROWMX-MNOVXSKESA-N	310.375	0.413	0	3	DCAF	
O=C1COc2cc3[nH]c(C4[C@H](C(=O)O)[C@H]4C(=O)O)nc3cc2N1	587971127	ULBRYHNUTQBIHR-QWRGUYRKSA-N	317.257	0.393	0	1	DCAF	
Nc1ncnc2c1nc(C(F)(F)F)n2[C@H]1C[C@H](O)[C@@H](CO)O1	145181890	ZKJJQTAJLYSECT-KVQBGUIXSA-N	319.243	0.068	0	1	DCAF	
CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(C5CC5)n4[C@@H]3C[C@]21O	103301517	SCXJUDBCPXKZAZ-FJJYHAOUSA-N	302.334	0.135	0	1	DCAF	
O[C@H]1[C@H](CNCC2CCN(Cc3ccccc3)CC2)NC[C@H]1O	26502018	DRPOVXNOVAPPSV-KSZLIROESA-N	319.449	0.182	0	1	DCAF	
C[C@@H]1O[C@@H](Nc2cc(Cl)ccc2C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	4580785	IOBCYGJFFBZLHE-LNOLMHQLSA-N	317.725	0.278	0	1	DCAF	
O=C1CNC[C@H]2[C@H](c3ccc(Br)cc3)[C@H](CO)N12	95795174	CPZPDKPINUWRBY-GVXVVHGQSA-N	311.179	0.708	0	1	DCAF	
CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@H](OC(=O)C3CCCC3)[C@H]2O1	253749684	HDNFFDDECSKUTB-DIACKHNESA-N	316.350	0.318	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc2nc(COCC(=O)O)[nH]c2c1	587563726	HXQFUYMPLUUGLI-UHFFFAOYSA-N	313.335	0.414	0	1	DCAF	
CC1=C[C@]2(C(OCC(=O)O)=CO1)c1c(cnn1C)CCN2C	963953681	CFPWORDXJOKNEI-HNNXBMFYSA-N	305.334	0.980	0	1	DCAF	
COCCCNc1nc2nonc2nc1N1CC[C@H](N(C)C)C1	12192424	KFHGZHVTUVFWNO-JTQLQIEISA-N	321.385	0.602	0	1	DCAF	
COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](N)[C@@H]3O)c2cc1OC	2356381736	XHVKJXVFLZTBJW-QTVXIADOSA-N	321.333	0.038	0	1	DCAF	
OC[C@@H]1O[C@H](c2scc3c(=S)[nH]cnc23)[C@H](O)[C@@H]1O	6499835	WNIQCHQWBKTBCU-HKVUECMASA-N	300.361	0.508	0	1	DCAF	
O[C@]1(CN2CCCC2)CCCN(c2ncnc3[nH]cnc23)C1	85479258	ZWRRDWYZKQSRAW-HNNXBMFYSA-N	302.382	0.780	0	1	DCAF	
C/C=C/CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@H]1n1nc(C)cc1C	618013230	NMFPUVWGPLKDQY-SFDSEGJESA-N	318.381	0.314	0	1	DCAF	
COc1ccc(CC(=O)NN2C(=O)CSCC2=O)cc1OC	69362	QJFPRTSXHMGVSY-UHFFFAOYSA-N	324.358	0.380	0	1	DCAF	
C[C@H](CCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@H]1O	2356345645	WNUSOZJRAZSLBP-VZGVWICMSA-N	320.382	0.644	0	1	DCAF	
Nc1nc(-c2cnccn2)c(I)c(=O)[nH]1	3653724	SBCQOAWQLURFQL-UHFFFAOYSA-N	315.074	0.414	0	1	DCAF	
O=C(Nc1n[nH]c2nc(N3CCNCC3)c(F)cc12)C1CC1	28975935	FISPKGXVLQMBHD-UHFFFAOYSA-N	304.329	0.855	0	1	DCAF	
NC(=O)CN1C(=O)CO[C@H]2CN(Cc3ccc(Cl)cc3)C[C@@H]21	2356300711	MUTONYWCWDTKRZ-STQMWFEESA-N	323.780	0.237	0	1	DCAF	
NC(=O)[C@H](Cc1ccccc1)N1CC[C@@H]2CNCC[C@H]2CC1=O	2356871412	YALRUAHYQCXLGN-XHSDSOJGSA-N	315.417	0.931	0	1	DCAF	
CCC(=O)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO	95907703	PUIRSJFEAIJHIY-KCQAQPDRSA-N	322.409	0.980	0	3	DCAF	
CNC1=N[C@@H]2C[C@H](O)[C@@H]([C@](C)(O)C(F)(F)F)O[C@@H]2S1	148962069	YWOZUIPPEPMOEX-RZTSUAATSA-N	300.302	0.466	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1cn(CC(=O)O)nn1)O2	587392185	RHTXJJFVMKPYPI-GFCCVEGCSA-N	302.290	0.960	0	1	DCAF	
COC(=O)[C@@H]1[C@H](O)c2c(OC)ccc(OC)c2C[C@H]1C(=O)OC	1856404	RWZOQXAXPWATJV-BIGNPOOSSA-N	324.329	0.872	0	1	DCAF	
CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@H](O)[C@@H](O)C2	2026775	VWPOSFSPZNDTMJ-SNPRPXQTSA-N	309.406	0.635	0	1	DCAF	
O=C(N[C@H]1CNC1=O)OCc1ccc2c(c1)OC(F)(F)O2	653713212	GDHSOBFUCPTBHL-ZETCQYMHSA-N	300.217	0.733	0	1	DCAF	
COC(=O)c1cc2nc(CCOCCOCCN)[nH]c2cn1	587245996	IZXIPBABTUFKPX-UHFFFAOYSA-N	308.338	0.279	0	1	DCAF	
COc1cc(O)c2c(c1)[C@H](O)[C@H]1C[C@](C)(O)[C@@H](O)C[C@@H]1C2=O	14722825	GYPNJHLHXZTDFI-LWGHFXDDSA-N	308.330	0.769	0	1	DCAF	
CS(=O)(=O)c1ncc(-n2cc([C@@H](O)C3CCCC3)nn2)cn1	1857650012	JPUCTEKCCFHFRN-LBPRGKRZSA-N	323.378	0.684	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccn2)[C@@H]1O	2356344335	GEBCZMLZWIHHKR-OWYFMNJBSA-N	316.361	0.402	0	1	DCAF	
Cc1ccc(CS(=O)(=O)CCC(=O)NCCN(C)C)cc1	2966567	IKXHEXJLWMJJFY-UHFFFAOYSA-N	312.435	0.978	0	1	DCAF	
O=C1Cc2c(O)cc(O)cc2O[C@]1(O)c1ccc(O)c(O)c1	3978476	FJHXFEUWNABZJD-OAHLLOKOSA-N	304.254	0.858	0	1	DCAF	biogenic
O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@H](O)[C@H](O)C2	2356617266	WKWYQIDUKNRVJL-XYPHTWIQSA-N	302.326	0.736	0	1	DCAF	
CC1=C2CC[C@](C)(O)[C@@H]2C[C@]2(C1)C(=O)[C@H]1C[C@@](O)(CO1)C2=O	2356745938	FUHJNJAAVSURSB-GYRMQKGHSA-N	306.358	0.916	0	1	DCAF	
O=C(O)c1cc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc(=O)o1	2356850941	QCFAYXITEXFSLB-IINYFYTJSA-N	320.253	0.786	0	1	DCAF	
Nc1ncnc2c1c(-c1ccco1)cn2[C@H]1C[C@H](O)[C@@H](CO)O1	84689712	VBGLRMUQBZLEFM-MVWJERBFSA-N	316.317	0.914	0	1	DCAF	
OC[C@@H](O)[C@@H](O)c1nc2c(F)cnc(Br)c2[nH]1	586888753	JLSDJTXWZCMTEX-CLZZGJSISA-N	306.091	0.246	0	1	DCAF	
CN(C)S(=O)(=O)CCc1nc2cc(C(=O)O)c(F)cc2[nH]1	586931482	FBPNGUHNRYUERB-UHFFFAOYSA-N	315.326	0.834	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@H]([C@@H]1NNC(=S)N1)CC2=O	587491214	KSJZBWCOTBESGB-AAEUAGOBSA-N	307.375	0.987	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)N(C)CC[C@@]12NCCc1ccc(O)cc12	963354342	WJHUZVSNKHDZHS-PBHICJAKSA-N	318.373	0.775	0	1	DCAF	
O=C1CO[C@@H]2CN(C3CCOCC3)C[C@@H]2N1Cc1ccncc1	2356286227	BKSYIHNEUGRYRN-JKSUJKDBSA-N	317.389	0.672	0	1	DCAF	
O=C(C[C@]12CC[C@H](O)[C@]1(C(=O)O)COC2)c1cc(O)ccc1O	2356679801	HQBFPRYHRGQEDT-BPUTZDHNSA-N	322.313	0.913	0	1	DCAF	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@H](N)CO[C@@H]23)cc1	2356834633	KDHCNAUKUZMTOW-SYQHCUMBSA-N	306.318	0.931	0	1	DCAF	
O=S1(=O)c2c(cccc2N2CC[C@H](O)C2)O[C@@H]2CCN1C2	96019187	LDAYJESNHROWMX-WDEREUQCSA-N	310.375	0.413	0	3	DCAF	
O=C(c1ccco1)N1C[C@H]2OCCN(c3ncccn3)[C@@H]2C1	299841667	ATELKAFWDWNSPW-DGCLKSJQSA-N	300.318	0.799	0	1	DCAF	
O=C1CCc2cc3nc(C4[C@H](C(=O)O)[C@H]4C(=O)O)[nH]c3cc2N1	587970453	HTIZWPJHEAFYTP-RYUDHWBXSA-N	315.285	0.946	0	1	DCAF	
Cc1ccnc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1	13472163	PIEKQZBZOFUQGP-GFCCVEGCSA-N	300.366	0.955	0	1	DCAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)S2)cc1/C=C/Cl	27870635	XMGVDZBJLKYMNE-BOVRFOQUSA-N	304.755	0.103	0	1	DCAF	
COC(=O)c1ccc2nc(-c3cnc(N)nc3O)[nH]c2c1OC	587254307	ZLRARSNADNHLPV-UHFFFAOYSA-N	315.289	1.103	0	1	DCAF	
O=S(=O)(c1ccc2c(c1)CN[C@H](CF)C2)N1CCOCC1	13581937	AGLDBDVKFJFGQN-ZDUSSCGKSA-N	314.382	0.691	0	1	DCAF	
CC(=O)N[C@@H](CN1CCOCC1)C(=O)NCc1ccccc1	29560198	ULAABYHPGYZMOQ-HNNXBMFYSA-N	305.378	0.140	0	1	DCAF	
CCN(CC)CCNc1n[n+]([O-])c2ccc(Cl)cc2[n+]1[O-]	101101221	HSUKTGIZESAWGH-UHFFFAOYSA-N	311.773	0.909	0	1	DCAF	
CNc1nc(NC[C@@H](O)CO)nc2cc(OC)c(OC)cc12	82131746	DPKVCRONYJGJNG-MRVPVSSYSA-N	308.338	0.454	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(CO)O[C@H](CO)C1=O)O2	587412717	ODGDLKLSFZUJPO-CZUORRHYSA-N	319.313	0.118	0	1	DCAF	
C[C@@]1(CO)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@H]1O	2356384338	FXOAJOJHPXOYTR-DOMZBBRYSA-N	308.286	0.038	0	1	DCAF	
COCCOCC1(CNCc2nccs2)C[C@H](O)[C@@H](O)C1	2356298637	PYPKWJXGICYSRL-RYUDHWBXSA-N	316.423	0.398	0	1	DCAF	
CC(=C/C(=O)O)/C=C/[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(O)CO	238734932	CGDAKDYGZJSYEM-XPSDKEOZSA-N	300.351	0.209	0	1	DCAF	
CCCCC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@H]2OC(C)(C)O[C@@H]21	253825311	YMYBJIACIPDUHX-GIVNFFOOSA-N	304.339	0.318	0	1	DCAF	
COC(=O)c1ccc(C[C@@H](C(=O)OC)[C@@H](O)C(=O)OC)cc1	215418219	MOSFKCJZYIGEMY-VXGBXAGGSA-N	310.302	0.339	0	1	DCAF	
CCOC(=O)[C@]1(C)N[C@@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21	169299339	PVFHPTHINWHKPS-LSSIXWDNSA-N	320.345	0.867	0	1	DCAF	
N[C@@H](Cc1cc2nccnc2cc1CP(=O)(O)O)C(=O)O	1533942	KSWCJJOOGSUHKQ-VIFPVBQESA-N	311.234	0.262	0	1	DCAF	
Cc1nc(C)c2c(n1)O[C@@H](Cn1ncc(N(C)C)cc1=O)C2	20538962	ZPVNINJEPFLBRA-GFCCVEGCSA-N	301.350	0.720	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@H]1O)C1CCCC1	2356574658	HUSODUJTSDCKDK-QLFBSQMISA-N	312.410	0.190	0	1	DCAF	
O=C1CO[C@@H]2CN(C3CCOCC3)C[C@H]2N1Cc1ccccn1	2356724845	ATZNOAVVBJACSG-HZPDHXFCSA-N	317.389	0.672	0	1	DCAF	
CS(=O)(=O)N1CC[C@@H]2NC(=O)N(Cc3ccccc3)C(=O)[C@H]21	2356811772	BQLGVBFUXNYNQR-RYUDHWBXSA-N	323.374	0.141	0	1	DCAF	
CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@@H]2[C@H](O)C=C[C@H]3[C@H]1C5	36221065	IBOHPBGICFUISW-CFURPYHBSA-N	312.369	0.591	0	1	DCAF	
C[C@@H]1O[C@H](CC(=O)O)C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@@]12O	14612159	IRFITFGOKXSNHV-YXPYXNRGSA-N	320.297	0.771	0	1	DCAF	biogenic
C[C@@H](O)[C@H](N)C(=O)N1Cc2[nH]c3ccccc3c2C[C@H]1C(=O)O	49070641	ZSLDOLXIINJMJT-ULOPGQLASA-N	317.345	0.214	0	1	DCAF	
CC1(C)N=C(N)N=C(N)N1OC[C@H]1COc2ccccc2O1	45167866	JWWVHWWBRYNHRW-SECBINFHSA-N	305.338	0.439	0	1	DCAF	
O=C1CO[C@@H]2CN(C3CCOCC3)C[C@H]2N1Cc1ccncc1	96094243	BKSYIHNEUGRYRN-HZPDHXFCSA-N	317.389	0.672	0	1	DCAF	
CC[C@H](C)[C@H](NC(=O)[C@H](CCSC)NC(C)=O)C(=O)O	584879843	FOZUGOOUOFCKMJ-LSJOCFKGSA-N	304.412	0.860	0	1	DCAF	in-vitro
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2c(N)ncnc2[nH]1	586960290	ASLKLNLBHQMPNO-SCSAIBSYSA-N	304.339	0.866	0	1	DCAF	
COC(=O)[C@]1([C@H](O)[C@@H]2C=CCCC2)NC(=O)[C@H]2CCO[C@@]21C	2356383018	WDIRUGQHYYJBHM-ZQGUGBBBSA-N	309.362	0.540	0	1	DCAF	
COCC(=O)N1CCN2C(=O)N(Cc3ccccn3)C[C@@H]2C1	2356392556	GOKCHGWVLZVSFG-ZDUSSCGKSA-N	304.350	0.176	0	1	DCAF	
CCNC(=O)O[C@@H]1CO[C@@H]2[C@H](NCc3ccccn3)CO[C@@H]12	2356314607	XJTFVGSQBCISJE-SYQHCUMBSA-N	307.350	0.452	0	1	DCAF	
C[C@H]1C(=O)c2nc(CCCN3N=CCCC3=O)[nH]c2N(C)C1=O	100034551	XYXWLAXBEXOBHE-VIFPVBQESA-N	317.349	0.746	0	1	DCAF	
O=C(OCc1ccccc1)[C@H]1CC[C@H]2[C@H]1CC(=O)N2C(=O)CO	27518735	BIKLZTNJJPMVDJ-IHRRRGAJSA-N	317.341	0.876	0	1	DCAF	
COC1=C2[C@@H](C[C@H](O)[C@@H]1O)c1cc(O)c(OC)cc1C[C@H]2N	27884404	XJUWDFSJZNHMBW-HOZXKAFVSA-N	307.346	0.394	0	1	DCAF	
CC(=O)O[C@@H]1C[C@H]2O[C@@]2(C)C[C@H]2OC(=O)C[C@H]2[C@H]2C=C1C(=O)O2	238733467	ACSAPBOZTQYZSV-LTEKVTDNSA-N	322.313	0.653	0	1	DCAF	
O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCC1CC1	95904469	QYALOBJTBZUGNB-RDBSUJKOSA-N	310.394	0.337	0	1	DCAF	
CNC(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O	95557024	APWZVVYVUZHKEJ-UHFFFAOYSA-N	319.292	0.509	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3CN[C@@H](C(=O)O)[C@@H]31)O2	587402499	YMEVSHYZVHYTFF-ALRWSTCNSA-N	302.330	0.974	0	1	DCAF	
CCOC(=O)c1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1	586921453	FSOGTWHTNSYCGY-QMMMGPOBSA-N	313.250	0.917	0	1	DCAF	
CNC[C@H](O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1	1857537034	PEGHMMZBVHAFKY-NSHDSACASA-N	316.423	0.723	0	1	DCAF	
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC=O)[C@H]1NC(C)=O	1857773144	SZARONLZGNTAIV-BFHYXJOUSA-N	312.366	0.594	0	1	DCAF	
O=C1CN(CCN2CCCC2)C(=O)CN1CCCn1ccnc1	28476369	PPNYGMWEQSWOAD-UHFFFAOYSA-N	319.409	0.040	0	1	DCAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc2cccc(O)c12	2356654174	PXAQGWCOXJEGQN-SLBVQIDZSA-N	322.313	0.372	0	1	DCAF	
CS(=O)(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OCc1ccccc1	2356849678	PLPBUNDUOVXZAE-YIYPIFLZSA-N	313.375	0.287	0	1	DCAF	
N[C@H](CC(CP(=O)(O)O)=NOCc1ccccc1)C(=O)O	49683188	OSQWGBXMQWSDEM-LLVKDONJSA-N	316.250	0.539	0	1	DCAF	
CC[C@@H]1OC(=O)C2=C1C[C@H]1OC(=O)[C@]3(C)[C@@H]1[C@]2(C)[C@@H]1O[C@@H]1[C@@H]3O	238782222	WRLIWQZBEFNULP-IIRCXSLVSA-N	320.341	0.718	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc2nc([C@@]3(N)CCOC3)[nH]c2c1	587248195	HVRRDMQDBHTWTR-CYBMUJFWSA-N	310.379	0.388	0	1	DCAF	
C[C@]1(CN2C(=O)CCC2=O)NCCc2c(C(=O)O)cccc21	963128136	ZWHIBKSULNMEKP-MRXNPFEDSA-N	302.330	0.895	0	1	DCAF	
NCc1cc(Oc2cccc(C(=O)N3CC[C@H](O)C3)c2)ncn1	1857570606	DYAQAUHESVZKGH-ZDUSSCGKSA-N	314.345	0.934	0	1	DCAF	
CC(=O)O[C@@H]1[C@H](OC(C)=O)C=C(C(=O)O)C[C@H]1OC(C)=O	3966199	YNYSJHWVHQBIKV-IJLUTSLNSA-N	300.263	0.196	0	1	DCAF	biogenic
COC(=O)[C@H]1c2c(oc3cccc(O)c3c2=O)C[C@](C)(O)[C@H]1O	84619261	SNONMTWEUGSZCO-NOLJZWGESA-N	320.297	0.423	0	1	DCAF	
CC/C(C)=C/Oc1ccc(C[C@@H]2NC(=O)[C@H](CO)NC2=O)cc1	238777467	JSUUDYDMJBXBJC-BWLFODOESA-N	318.373	0.897	0	1	DCAF	
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2ccc(C=O)cc2)[C@H](O)[C@@H]1O	257670127	YHVJUTOZYWQYSQ-VRCFELQOSA-N	310.302	0.276	0	1	DCAF	endogenous,in-man
O=C(O)CNCCNCc1nc2c(F)c(F)c(F)c(F)c2[nH]1	587229308	VGSPMXORPXOKEX-UHFFFAOYSA-N	320.246	0.883	0	1	DCAF	
C[C@]1([C@@H](O)CO)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963229861	QIYHOYLYJNYMSP-DZKIICNBSA-N	302.330	0.402	0	1	DCAF	
CC(C)OC(=O)OC[C@H](CO)CCn1cnc2cnc(N)nc21	13913724	ZZELHWMUSRDJPJ-JTQLQIEISA-N	323.353	0.969	0	1	DCAF	
C=C1CC[C@H](OC(C)=O)[C@]2(C)C[C@H](O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@]12O	14783195	YNNAMINCIGZEMU-ZQKYNBJVSA-N	324.373	0.948	0	1	DCAF	biogenic
NC(=S)Nc1nn2c(=O)[nH]c(=S)[nH]c2c1Cc1ccco1	169309426	BNCNRMPSOHAZPK-UHFFFAOYSA-N	322.375	0.919	0	1	DCAF	
COc1ccc(CCNC(=O)C(=O)N=c2cncc[nH]2)cc1	1857768707	NJIJTTASOAVMBP-UHFFFAOYSA-N	300.318	0.205	0	1	DCAF	
CNC(=O)[C@H](C1CC1)N1CCC[C@H]1C(=O)NCc1ccccn1	2356290507	VKLISHXZNQJQBS-GJZGRUSLSA-N	316.405	0.687	0	1	DCAF	
OC[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)[C@@H](O)[C@@H]1O	2356647195	FBCBBVAHCYDTAJ-FTYKPCCVSA-N	305.296	0.898	0	1	DCAF	
O[C@H]1[C@H](N2CCCC2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccc1	2356812287	BTAJLTXLIJRZLS-HMDCTGQHSA-N	304.390	0.725	0	1	DCAF	
COCC(=O)N1CC[C@H]2NC(=O)N(c3ccc(C)cc3)C(=O)[C@H]21	4236382	QALOWBPLLVWGAJ-OCCSQVGLSA-N	317.345	0.667	0	1	DCAF	biogenic
Nc1ccc(C(=O)OCC2=N[C@@H]3C=c4ccccc4=CC3=N2)cc1	72136535	UBWACURBJSXMEI-MRXNPFEDSA-N	317.348	0.922	0	1	DCAF	
[B]C(=O)N[C@H](CC(C)C)C(=O)N[C@H]1c2ccsc2C(=O)[C@@H]1O	195491835	CAWMFZFMGZYNIS-KXUCPTDWSA-N	320.179	0.755	0	1	DCAF	
C[C@H](O[C@H]1O[C@@H](C)[C@H](O)C[C@@H]1O)[C@@H]1O[C@@]2(C)CCC[C@@H]1O2	254095598	CRDTYOQQNXWUKU-QVTIANKISA-N	302.367	0.932	0	3	DCAF	
Cc1cc(=Nc2cc(C(=O)O)cc(C(=O)O)c2)nc(N)n1C	377472657	DQGKBEQIBVIIOQ-UHFFFAOYSA-N	302.290	0.940	0	1	DCAF	
O=C1c2ccccc2S(=O)(=O)N1CCCN1CCC(O)CC1	299826211	ZLRJLCUWKFQIFT-UHFFFAOYSA-N	324.402	0.678	0	1	DCAF	
O=C(O[C@@H]1CC(CO)=C(CO)[C@H]1CCO)c1ccc(O)cc1	12153472	OAIGSTQIANLVTK-UKRRQHHQSA-N	308.330	0.601	0	1	DCAF	biogenic
C/C(=C\[C@@H]1CCCN1)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1	3796236	KBVUDVCCWHVIAI-WRPZMCFTSA-N	306.362	0.635	0	1	DCAF	
CNC(=O)C1(N2CCC[C@@H]2C(=O)N2CCC(C)CC2)COC1	2356309536	QBPFVLAQQVEAAN-CYBMUJFWSA-N	309.410	0.224	0	1	DCAF	
O[C@@H]1[C@@H](NCc2cccnc2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356297363	SCBNAPCEARDTEE-KHMAMNHCSA-N	302.334	0.094	0	1	DCAF	
COCCNC(=O)CN1[C@H]2CC[C@H]1CC(O)(c1cccnc1)C2	102420626	ACDLKFOIWSEODH-GJZGRUSLSA-N	319.405	0.659	0	3	DCAF	
CC(C)NC(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCOCC1	2356770326	KDWLKWSRYJUPEM-OAGGEKHMSA-N	324.469	0.737	0	1	DCAF	
COCC(=O)N[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@@H]21	2356863383	VFZMTIFWRXUVOZ-RRCSTGOVSA-N	307.346	0.501	0	1	DCAF	
COc1cc(N2CC[C@@H]3O[C@@H](C(=O)NC(C)C)C[C@@H]32)ncn1	96063802	JTCPHKRNIXFFKZ-SDDRHHMPSA-N	306.366	0.746	0	1	DCAF	
CCc1c(O)nc(SCC(=O)NC[C@@H]2CCCO2)nc1O	5129446	HIZAUROMZNALTR-QMMMGPOBSA-N	313.379	0.838	0	1	DCAF	
Cc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NC2CCOCC2)n1	2356723241	BWEIPIYTKZSENB-HZMVEIRTSA-N	321.421	0.454	0	1	DCAF	
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC[C@@H](O)[C@H]3O	257651141	YDHBKYCFICHVSW-ZPUIDXCVSA-N	319.357	0.765	0	1	DCAF	
NC(=O)NCCC[C@H](N)c1nc2cc(F)cc(C(=O)O)c2[nH]1	587260130	QVKQGBGOESMTPU-QMMMGPOBSA-N	309.301	0.849	0	1	DCAF	
CNC(=O)c1[nH]cnc1C(=O)NCC(=O)OCc1ccccc1	15935516	BWSWEDBTUWJDHO-UHFFFAOYSA-N	316.317	0.243	0	3	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1CC(C(=O)O)=C[C@H](O)[C@H]1O	2356317970	GVECSFFLZYNEBO-GZBFAFLISA-N	320.297	0.454	0	1	DCAF	
O=C(O)[C@H](CCCCCOP(=O)(O)O)OP(=O)(O)O	64746551	OZYHUBGACYJJJF-LURJTMIESA-N	322.143	0.219	0	1	DCAF	in-vitro
Cc1cccc([C@H]2CC[C@](C(=O)O)([C@@H](O)[C@@H](N)C(=O)O)N2)c1	40980398	LDRGTHNCTHGCCH-MCYUEQNJSA-N	308.334	0.016	0	1	DCAF	
COC[C@@H](C)Nc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C	82203244	QYJNOXHDUBDXIT-YPMHNXCESA-N	307.398	0.947	0	1	DCAF	
O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NC1CCC1	95908089	JYVFWYLNIXQOMW-HZSPNIEDSA-N	310.394	0.480	0	1	DCAF	
CNC(=O)[C@H]1Cc2ccccc2N1C(=O)CO[C@H]1CCCOC1	473134461	COUWSGPKGVOOTO-DZGCQCFKSA-N	318.373	0.886	0	1	DCAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccnc(N)c2[nH]1	586936760	AIYXGFZTRSCKPU-SSDOTTSWSA-N	321.366	0.313	0	1	DCAF	
CCOC(=O)C1=C(C)N(NC(N)=O)[C@]2(O)CCCC(=O)[C@]12C	5828581	XYXQRAFHHCMRIC-KGLIPLIRSA-N	311.338	0.170	0	1	DCAF	
CC(=O)CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O	13652421	PNPXJOXLISKUSM-UHFFFAOYSA-N	306.366	0.973	0	1	DCAF	
Cc1cc(N2C[C@@H](C(=O)O)CC2=O)cc(C)c1S(N)(=O)=O	1857541823	LYVVRBXEBODTED-VIFPVBQESA-N	312.347	0.388	0	1	DCAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(C(=O)NCCO)cc21	28246743	GCAWGTWEXZQCTN-UHFFFAOYSA-N	322.292	0.581	0	1	DCAF	
COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)C=C[C@@H]1OC	2356726077	WEUMJLIWMAXFKG-ZBEGNZNMSA-N	318.281	0.901	0	1	DCAF	
CN1CCN(C[C@H](O)Cn2cc(C(=O)O)c3ccccc32)CC1	299859591	FZBGHMKUJJAGBT-ZDUSSCGKSA-N	317.389	0.948	0	1	DCAF	
CN(C)Cc1cccc(OCCCNC2=N[S@](=O)N=C2N)c1	299812332	RPQYDOLJIJTBMC-JOCHJYFZSA-N	323.422	0.455	0	1	DCAF	
C[n+]1ccc(N[C@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)cc1	27525441	SOSLTVKKLIDCOY-JBLDHEPKSA-O	308.383	0.439	0	1	DCAF	
COC(=O)CCC(=O)CNC(=O)[C@@H](CC(C)C)NC(C)=O	40421250	CFIYXBZHTGQXOS-GFCCVEGCSA-N	300.355	0.176	0	1	DCAF	
Cn1nc(CC(=O)Nc2nccc(O)n2)c2ccccc2c1=O	96930074	WNZDTCBAKPBZQK-UHFFFAOYSA-N	311.301	0.610	0	1	DCAF	
C[C@@H]1COc2cccc(N3CCC[C@@H]3CO)c2S(=O)(=O)N1	96020885	ICNFFXZSOQOAPP-GHMZBOCLSA-N	312.391	0.707	0	3	DCAF	
C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](O)[C@@H](O)C(=O)O1	299805696	ZACUXJNBMSDSMR-QMVGNSNGSA-N	314.378	0.128	0	1	DCAF	
NC(=O)c1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1	586929755	ITPYJSFHLPRZHU-UHFFFAOYSA-N	305.319	0.304	0	1	DCAF	
CC(=O)NC[C@H]1CN(c2ccc(-n3cnnc3)c(F)c2)C(=O)O1	3826756	DHKSCQGANIQUOH-NSHDSACASA-N	319.296	0.868	0	1	DCAF	
COC(=O)C1(C(=O)OC)c2ccc(Cl)cc2N[C@H]1C(=O)O	29396197	VXZJIZLQVZWRTK-VIFPVBQESA-N	313.693	0.803	0	1	DCAF	
N[C@@H]1C[C@@H](N)[C@@H](C(=O)Nc2ccc(-n3ccnc3)cc2)C[C@@H]1O	27078033	SQXVFNQOLNKGTI-YJNKXOJESA-N	315.377	0.236	0	1	DCAF	
CCS(=O)(=O)Nc1ccc([C@@H](O)Cn2cc[n+](C)c2)cc1	27734405	HCGKBHCKIUGEBJ-AWEZNQCLSA-N	310.399	0.808	0	1	DCAF	
COc1ccc(C=CC(=O)N[C@H]2CCCN2C(=N)N)cc1O	2356701243	ZERMYLJEHPYWJD-CYBMUJFWSA-N	304.350	0.846	0	1	DCAF	
COc1ccccc1CNC(=O)[C@@H]1C/C(=C\N(C)C)C(=O)N1	1911581292	POQQNLXBHNQXAJ-XSNHNAGMSA-N	303.362	0.645	0	1	DCAF	
O=S(=O)(NCC(F)(F)F)c1ccc2c(c1)CN[C@@H](CO)C2	13607016	AMJJVUYKJWAXGF-SNVBAGLBSA-N	324.324	0.534	0	1	DCAF	
CC(C)c1cn(-c2c[nH]n(-c3ccc(CO)cn3)c2=O)nn1	169005399	CRLFGLQKSFFTDZ-UHFFFAOYSA-N	300.322	0.757	0	1	DCAF	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@@H]1N2CC1CC1	206064418	YWLNRSNICNTDNM-OYNZBZHQSA-N	318.373	0.395	0	3	DCAF	
Cc1cc(C(=O)N2CCOC[C@@H](Oc3cnccn3)C2)no1	2356287463	JOHMSLWWPFZKHS-NSHDSACASA-N	304.306	0.693	0	1	DCAF	
COCC(=O)N1C[C@H]2COCCN2C2(C1)CN(C1CCCC1)C2	2356288317	ANNDHOGCFAUSHP-HNNXBMFYSA-N	323.437	0.173	0	1	DCAF	
Cc1ncc(COP(=O)(O)O)c(/C=C/C(=N)C(=O)O)c1O	58631910	RFCLOBQLGFQJHL-MRJXQXDPSA-N	316.206	0.822	0	1	DCAF	in-vitro
COCC(=O)N1CC[C@@H]2NC(=O)N(c3ccccc3)C(=O)[C@H]21	2356876671	ZNKHLFPOARKJIU-AAEUAGOBSA-N	303.318	0.359	0	1	DCAF	
C[C@@]12C=C[C@H](O)[C@]3(C)C(=O)O[C@H]([C@H]4O[C@]45COC(=O)C=C15)[C@H]23	49088203	OAEPKMHZKLINLT-RFFMHTNFSA-N	304.298	0.106	0	1	DCAF	
CC(=O)O[C@@H]1C[C@H](CCO)O[C@]2(C1)C[C@](C)(O)C[C@@H](CO)O2	253664634	LJPNLWMMYKQGBD-ZQNQSHIBSA-N	318.366	0.098	0	1	DCAF	
OC[C@H]1O[C@@H](c2ccc(-c3ccccc3)[nH]2)[C@H](O)[C@@H](O)[C@@H]1O	1772580271	ROSASTJVOMNUMC-LJIZCISZSA-N	305.330	0.197	0	1	DCAF	
CNC[C@@H](O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1	1857537033	PEGHMMZBVHAFKY-LLVKDONJSA-N	316.423	0.723	0	1	DCAF	
CC(=O)NC[C@H]1CN(c2ccc(S(C)(=O)=O)cc2)C(=O)O1	11524460	ZSZLMNHKBXQBRC-NSHDSACASA-N	312.347	0.551	0	1	DCAF	
N=C(N)NCCC[C@H](NC=O)C(=O)c1nc2ccccc2s1	13612358	ZAZGAQWCQCKJLC-JTQLQIEISA-N	319.390	0.857	0	1	DCAF	
CCCCNC(=O)[C@]1(C(=O)C2CC2)CC(C(=O)OCC)=NO1	203474033	IBTMEPFXEDHXPX-OAHLLOKOSA-N	310.350	0.960	0	3	DCAF	
O=C(CP(=O)(O)O)N[C@H](c1ccccc1)P(=O)(O)O	28104979	SAPRIDLVEWIRCQ-VIFPVBQESA-N	309.151	0.157	0	1	DCAF	
CN(C)CC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O	43020242	YGIKKYHERJSWGG-OLZOCXBDSA-N	319.361	0.032	0	1	DCAF	
OC[C@@H](O)[C@H](O)c1nc2cc(Br)c(F)cc2[nH]1	586893672	YUVGCOIYZVWNCE-BDAKNGLRSA-N	305.103	0.851	0	1	DCAF	
NC(=O)c1ccc(-n2ncc3ccc(Cl)cc3c2=O)nn1	587652949	PJQGXQPMTJANPP-UHFFFAOYSA-N	301.693	0.928	0	1	DCAF	
CN1C(=O)C[C@@]2(C1=O)C(=O)N(CC(=O)O)c1ccc(Cl)cc12	14976540	OIMGMCBVRUJTEA-CQSZACIVSA-N	322.704	0.398	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccc(F)cc1	169353658	GODBNPVWGCZFKX-VXGBXAGGSA-N	321.308	0.668	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1cccnc1	169355185	PGAGSPWHPNHQCY-IZMFDJJNSA-N	309.325	0.780	0	1	DCAF	
CN(CCO)CCN1C(=O)C[C@]2(CCCc3ccccc32)C1=O	3613198	QOTRTIUPJIWTQI-SFHVURJKSA-N	316.401	0.944	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O)C1CC1	2356288230	YRYSWJVCOCKLQY-ILXRZTDVSA-N	308.353	0.570	0	1	DCAF	
O=C(c1c(O)cc(O)cc1O)[C@H](O)[C@@H](O)c1ccc(O)c(O)c1	13396825	YJADOKMJRGAZNX-DZGCQCFKSA-N	322.269	0.492	0	1	DCAF	biogenic
Cn1cc(C(=O)N2CC[C@H]3[C@@H]2CCN3c2ncc(F)cn2)cn1	299843070	LTHUFGMDWHIIQQ-STQMWFEESA-N	316.340	0.843	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2cc(-n3cccn3)c(F)cc2[nH]1	586885812	DJOCEKLZCQYWIX-GHMZBOCLSA-N	306.253	0.367	0	1	DCAF	
COc1ccc(Cc2nc(N)nc(N3CCN(C)CC3)n2)cc1	1772624925	GLWXPDDDDVWXGC-UHFFFAOYSA-N	314.393	0.805	0	1	DCAF	
O=C1CSC2=N[C@]3(CO)Oc4ccccc4[C@H]([C@H]3CO)N12	100264202	WALYQZNCUAUDJE-GAJTVXKRSA-N	306.343	0.362	0	1	DCAF	
Nc1nc(Cl)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)S3)c2n1	27628943	BHLMBNOPANEAOK-JKUQZMGJSA-N	301.759	0.419	0	1	DCAF	
Cc1ccc(S(=O)(=O)N2N=Cc3oc(C)cc3B2O)cc1	195042700	LNSMMNJPGJNWEH-UHFFFAOYSA-N	304.136	0.622	0	1	DCAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@@]21C=C(CO)OCC1=O	963630081	BKVVBUPNLKCOBU-BMLIUANNSA-N	319.357	0.909	0	1	DCAF	
Cc1cc2nc(Cl)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C	5930820	PBPXFLSTTJFFOD-FDYHWXHSSA-N	312.753	0.918	0	1	DCAF	
Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@H]1NC(=O)c1cnccn1	2356384353	GNVLKMAVLBAZRK-QCEMKRCNSA-N	313.357	0.793	0	1	DCAF	
COc1ccccc1C(=O)N1CC(=O)N(CC2CC2)C[C@H](O)C1	105850471	VWMRPHBHELDUEM-ZDUSSCGKSA-N	318.373	0.751	0	1	DCAF	
C/C(=C\C=C/[C@H](C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	97759147	VZFRNCSOCOPNDB-OROXWVCKSA-N	311.334	0.973	0	1	DCAF	endogenous,in-man
CN(C(=O)c1ccccc1)[C@H]1[C@H](O)CO[C@H]2OC(C)(C)O[C@H]21	238737643	GLRGJBBSHVWJHU-OSFYFWSMSA-N	307.346	0.996	0	1	DCAF	
Nc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)cc1	253883815	OYWPHBXBTYXLIT-CTTWBBHYSA-N	323.352	0.967	0	1	DCAF	
CCS(=O)(=O)NCCCc1nc2nc(Cl)c[nH]c-2n1	586942310	JOSDZLWPWMVSOG-UHFFFAOYSA-N	303.775	0.830	0	1	DCAF	
C[C@@H]1O[C@H](OCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@H]1O	2356668845	DGLIIKDKPYKHDK-AIUMHDJVSA-N	320.382	0.646	0	1	DCAF	
Nc1nc(N2CCOCC2)c2sc(N3CCOCC3)nc2n1	66251702	IRZSFBJKLJHCEM-UHFFFAOYSA-N	322.394	0.342	0	1	DCAF	
CC[C@H](N)COc1nc(NC(=N)N)c2ncn(C(C)C)c2n1	95589145	OJNJHTYAWHGSHZ-QMMMGPOBSA-N	306.374	0.829	0	1	DCAF	
CCn1cc(C(N)=O)c(=O)c2ccc(N3CCN(C)CC3)cc21	5848224	WCCQCZLNDBFPEJ-UHFFFAOYSA-N	314.389	0.872	0	1	DCAF	
NCc1cc(Oc2cccc3c2CCC(=O)N3CCO)ncn1	1857616362	GGRPLWKWKKZSCV-UHFFFAOYSA-N	314.345	0.999	0	1	DCAF	
C[n+]1ccn(CC[C@H](O)c2ccc(NS(C)(=O)=O)cc2)c1	27760079	GWGDWEXHVBAHNM-AWEZNQCLSA-N	310.399	0.808	0	1	DCAF	
O[C@H]1[C@H](N2CCCCC2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccncc1	2356872187	YQCYNPLEXAKZCN-HMDCTGQHSA-N	319.405	0.510	0	1	DCAF	
Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)c2cnccn2)c1	2356412583	UOBBEAIEFOYIDN-QCEMKRCNSA-N	313.357	0.793	0	1	DCAF	
COc1cc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@H]3C2=O)nc(OC)n1	4537841	DRMDYCQRKOJDGU-ZTCHHREXSA-N	301.302	0.805	0	1	DCAF	
Cc1ccc(CNS(=O)(=O)CCN(C)CCN(C)C)cc1	103249057	MPNYVZRLXYJCAS-UHFFFAOYSA-N	313.467	0.908	0	1	DCAF	
Cc1cn([C@@H]2CC=C(P(=O)(O)O)O[C@H]2C)c(=O)[nH]c1=O	28763788	JTNJURZNNVOYIC-JGVFFNPUSA-N	302.223	0.214	0	1	DCAF	
COCC(=O)N1CC[C@H]2NC(=O)N(c3ccc(F)cc3)C(=O)[C@H]21	4260783	GNXQYGGSXYIKAC-YPMHNXCESA-N	321.308	0.498	0	1	DCAF	biogenic
c1cn(-c2cc(NC3=NC[C@@]4(CN5CCC4CC5)N3)ncn2)cn1	210856890	PYNFQASCQZJOPB-INIZCTEOSA-N	324.392	0.498	0	1	DCAF	
Cc1ccccc1-c1nc(C(=O)NCC(=O)OCCN)co1	82072122	UZKGZDKZIDIJFA-UHFFFAOYSA-N	303.318	0.882	0	1	DCAF	
NC(=O)NCCC[C@H](N)c1nc2cc3c(cc2[nH]1)OCCO3	587259131	HEAVIYSLELATTO-QMMMGPOBSA-N	305.338	0.782	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc(C)cc1	169353642	UOUCJWFIPMEIDJ-STQMWFEESA-N	317.345	0.837	0	1	DCAF	
CC(=O)Nc1ccc(S(=O)(=O)[N@@]2[C@@H]3COCOC[C@@H]32)cc1	1857536683	AEDPBBOGLHONFN-NHAGDIPZSA-N	312.347	0.391	0	1	DCAF	
CCCCCC[C@]1(C)O[C@H]2[C@@](O)(C(C)C)NC(=O)[C@]2(O)C1=O	2356747500	ZTFGMRBFFSNYSL-OEAJRASXSA-N	313.394	0.889	0	1	DCAF	
Cn1ccc(C(=O)N2C[C@@H]3CCN(c4cnccn4)C[C@@H]3C2)n1	96081513	VAPGXNXAIVRYAR-QWHCGFSZSA-N	312.377	0.809	0	1	DCAF	
CS(=O)(=O)c1ccc2nc(-c3cnc(N)nc3O)[nH]c2c1	587254218	WOESBLKDPPXPDB-UHFFFAOYSA-N	305.319	0.711	0	1	DCAF	
OC[C@@H](O)[C@H](O)c1nc2cc(Br)c(F)c(F)c2[nH]1	586892057	SAZCZXRFICDNAV-ANLVUFKYSA-N	323.093	0.990	0	1	DCAF	
O=P(O)(O)C(O)(Cc1cccc(F)c1)P(=O)(O)O	13673754	DAXSTAWBKHOBMV-UHFFFAOYSA-N	300.115	0.370	0	1	DCAF	
CC1=C2NC(N)=[N+](Cc3ccc4c(c3)OCO4)C[C@H]2NOC1	205717951	DXXHMENBWZHYSE-LLVKDONJSA-O	303.342	0.023	0	3	DCAF	
COC(=O)[C@]1(O)C[C@@H](O)c2oc3cc(C)cc(O)c3c(=O)c21	2356582266	ZLYXANYRWIATMZ-GLEZIHRCSA-N	306.270	0.605	0	1	DCAF	
Cc1nnc([C@H]2C[C@H]3OCC[C@H]3N(S(=O)(=O)C3CC3)C2)o1	96065667	MGRALGZIEYJEBM-MVWJERBFSA-N	313.379	0.817	0	1	DCAF	
O=C(CCN1C(=O)N[C@H]2CCCC[C@@H]2C1=O)N1CCOCC1	618011902	PHXNQFLWKVQLRX-RYUDHWBXSA-N	309.366	0.346	0	1	DCAF	
CNC(=O)C(C)(C)N1CCC[C@@H]1C(=O)NCCN1CCCC1	299842464	GSBNWAQFCASRIY-CYBMUJFWSA-N	310.442	0.187	0	1	DCAF	
CCOC(=O)c1ccccc1NC(=O)[C@@H]1CN(C)C(=O)C1=O	169344674	GESBFUFXULRQLY-SNVBAGLBSA-N	304.302	0.459	0	1	DCAF	
O=C(O)CCC(=O)Nc1ccc(N2CCN(CCO)CC2)cc1	386747	LGYGANPZSANIHJ-UHFFFAOYSA-N	321.377	0.604	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@@H]2O)nn1C	2356312299	NQOMVCXIFJAPMQ-MYPMTAMASA-N	316.361	0.131	0	1	DCAF	
CCOC(=O)[C@@H](C)NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1	27898337	CIULMMPWCGRWGX-RTXFEEFZSA-N	300.399	0.713	0	1	DCAF	
CC[C@H]1Cn2c(c(NCC(C)C)c(=O)n(CC(=O)OC)c2=O)N1	82207853	OVOXLYWHMNGNIL-JTQLQIEISA-N	324.381	0.455	0	1	DCAF	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)Nc1cn[nH]c1	618013123	BJPLUDJIQMDHJM-NURSFMCSSA-N	314.349	0.556	0	1	DCAF	
C[C@](CCCCn1cnc2c1NC=NC[C@H]2O)(C(N)=O)C(=O)O	13807784	LWIYDZZBJFGEHO-OTYXRUKQSA-N	323.353	0.117	0	1	DCAF	
CC(C)N[C@@H]1CO[C@@H](CNS(=O)(=O)c2ccccc2)[C@@H]1O	2356312373	UXZWYVCWLDHLDX-HZSPNIEDSA-N	314.407	0.091	0	1	DCAF	
NC[C@H]1O[C@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	27843207	BZJDAYMZFAXIJR-OTTBBPIQSA-N	311.403	0.199	0	1	DCAF	
NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	27843199	BZJDAYMZFAXIJR-FFKRWMOOSA-N	311.403	0.199	0	1	DCAF	
O=C(Nc1nnn[nH]1)c1cc2nc3ccc(O)cc3c(O)n2n1	27851824	SENZLZKHIBSCKG-UHFFFAOYSA-N	312.249	0.059	0	1	DCAF	
CCCCOC(=O)[C@@H](O)[C@](O)(Cc1ccc(O)cc1)C(=O)O	2356627182	ZJBCEOCLQVSOGP-IUODEOHRSA-N	312.318	0.455	0	1	DCAF	
COCCc1nccc(C[C@H]2[C@@H](N(C)C)C[C@@H](O)[C@H]2CO)n1	2356748594	JSGVYQKUWFZZAT-CBBWQLFWSA-N	309.410	0.128	0	1	DCAF	
COCC(=O)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1cccnc1	96070037	GJFMKCALRIMQRR-CVEARBPZSA-N	319.405	0.572	0	1	DCAF	
CCC[C@H](NC(=O)[C@@H]1C[C@H]2CCCC[C@H]2C(=O)N1)c1nn[nH]n1	618015431	BMRSCBQRDGYSGZ-WYUUTHIRSA-N	320.397	0.852	0	1	DCAF	
OC[C@H](O)[C@@H](O)c1nc2cc(F)cc(Br)c2[nH]1	586886433	AOMZSUGXMSRSRB-IONNQARKSA-N	305.103	0.851	0	1	DCAF	
CS(=O)(=O)/C=C\c1nc2ccc(S(=O)(=O)O)cc2[nH]1	586927058	SIGGUDBQUIQCCD-PLNGDYQASA-N	302.333	0.825	0	1	DCAF	
CC(=O)OCC1=CC=C[C@@]2(C)CC(=O)[C@](O)([C@@H](O)C(C)=O)C[C@@H]12	14409885	JIUVKCBCJDBPJJ-HJWJTTGWSA-N	322.357	0.712	0	1	DCAF	
CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@]12C)[C@@H](C)O	2356461043	SQOFOICCLANSLR-WXYCVUISSA-N	313.394	0.063	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@H]1O)c1ccccc1	2356287950	SQIJMTJHSAJAKI-OWCLPIDISA-N	320.389	0.313	0	1	DCAF	
CCc1nc2c(c(NC3CCC3)n1)CCN(C(=O)CO)CC2	72470454	TVEVQSTTYUTJFP-UHFFFAOYSA-N	304.394	0.923	0	1	DCAF	
C[C@H]1CCC(=O)[C@@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1	13412742	PCSBVPMYIHSHPB-UFBFGSQYSA-N	322.313	0.869	0	1	DCAF	biogenic
CCCOC(=O)[C@H](NC(=O)c1cccc(NC=O)c1O)[C@H](C)O	2356800534	RBXIBXOTLWHNSW-JOYOIKCWSA-N	324.333	0.393	0	1	DCAF	
c1cnc(N2CCO[C@@H]3CN(Cc4csnn4)C[C@H]32)nc1	299842738	WNAKRYVPAJKZEE-VXGBXAGGSA-N	304.379	0.418	0	1	DCAF	
NC(=O)c1cccc(N2CCN(C(=O)N3CCOCC3)CC2)c1	103230852	TZFPGJUIOYCKKS-UHFFFAOYSA-N	318.377	0.360	0	1	DCAF	
NS(=O)(=O)c1cc2cc(CNC(CO)CO)sc2s1	29481910	HNDYSVBHTWPYEH-UHFFFAOYSA-N	322.433	0.053	0	1	DCAF	
CC#CCOc1ccc(C(=O)N[C@@H](C(=O)NO)C(C)(C)N)cc1	68199606	JPCUWLVKAJJSLN-ZDUSSCGKSA-N	319.361	0.430	0	1	DCAF	
O=C(CCc1ccccc1)NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O	36269171	ZMAIAPDASAPKTK-IKARSPCKSA-N	312.325	0.589	0	1	DCAF	
O=C(O)C[C@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	95907566	LEDRVDABTSGIIU-OASPWFOLSA-N	311.309	0.939	0	1	DCAF	
O=C(O)C[C@H]1C=C[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1	95677693	QPJNNDOFKLWHFX-WQAKAFBOSA-N	309.293	0.715	0	1	DCAF	
CC(C)CNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C	618012507	MWKVWRZNCLHVHU-XUJVJEKNSA-N	304.394	0.967	0	1	DCAF	
COC(=O)c1cc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2cn1	587255222	JKKZHLRYBKSDDQ-UHFFFAOYSA-N	302.290	0.750	0	1	DCAF	
CN1CCN(c2ccc3nc(C[C@H](O)CC(=O)O)[nH]c3c2)CC1	586890417	OGFNWTZHQIJQMU-LBPRGKRZSA-N	318.377	0.693	0	1	DCAF	
COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN[C@H](C(=O)O)[C@H]41)[C@@H](C2)C3=O	587439666	MCQBKBICPIQKDL-RKYJWWFWSA-N	315.325	0.874	0	1	DCAF	
CCc1ccc(CCP(=O)(O)O)c(C[C@H](N)C(=O)O)c1	1535749	UNYJGRRRRPSGGU-LBPRGKRZSA-N	301.279	0.924	0	1	DCAF	
COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@@H](N)[C@H]3O)c2cc1OC	2356381735	XHVKJXVFLZTBJW-QMIVOQANSA-N	321.333	0.038	0	1	DCAF	
O=C1[C@H]2NCC[C@@H]3[C@H]2[C@@H](N[C@@H]2CCCC[C@H]32)[C@H]2[C@@H](O)CCN[C@@H]12	2356338494	YTANCQCPVRTOFW-IVWBHVEUSA-N	319.449	0.033	0	1	DCAF	
Cc1ccc(-c2cn([C@@H]3C[C@@H](O)[C@H](CO)O3)c(=O)[nH]c2=O)s1	3600184	VKQMRHFTBNLVND-SCVCMEIPSA-N	324.358	0.214	0	1	DCAF	
C[C@@H]1O[C@H](Oc2cccc3cccc(O)c23)[C@H](O)[C@@H](O)[C@H]1O	2356723272	COYQMRKCMVTQJJ-REGZMLHKSA-N	306.314	0.752	0	1	DCAF	
Cc1cc([C@H](O)CNC2CC2)cc(NS(C)(=O)=O)c1O	33824054	HILPQXRWHXTGHK-GFCCVEGCSA-N	300.380	0.858	0	1	DCAF	
COc1ccccc1CSC[C@@H](NC(=O)C(=O)O)C(=O)O	72172239	VKUCQNBXHLAASJ-SECBINFHSA-N	313.331	0.582	0	1	DCAF	
COC[C@H](C)Nc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C	82203243	QYJNOXHDUBDXIT-AAEUAGOBSA-N	307.398	0.947	0	1	DCAF	
C[C@@H]1CNc2c(NCc3ccoc3)c(=O)n(CCN)c(=O)n21	82211116	OPXXBOZUXDXUBX-SECBINFHSA-N	305.338	0.160	0	1	DCAF	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NC1CCC1	95903593	XFXJILUOKJEPJR-RRFJBIMHSA-N	324.421	0.870	0	1	DCAF	
N[C@H](N=O)c1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1	587971089	SHGGCSXCLFSGFI-LPEHRKFASA-N	304.262	0.785	0	1	DCAF	
N#CN1CC[C@@H](N2CCCN(c3ccccc3)S2(=O)=O)C1	1857572651	BTZIMHAIFNHYRF-CQSZACIVSA-N	306.391	0.999	0	1	DCAF	
COC(=O)CNC(=O)C1CCN(c2nc(C)cc(C)n2)CC1	4400794	LZBLNQHIGVOQON-UHFFFAOYSA-N	306.366	0.599	0	3	DCAF	
CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H]1COCC1=O	29569456	JASSAEDBUBHRMI-QWHCGFSZSA-N	319.361	0.310	0	1	DCAF	
CC(C)[C@H](N)C(=O)N[C@@H](C[C@@H]1C=N[C@H]2C=CC=C[C@@H]12)C(=O)O	26752379	VCOGJFSLUZDROP-QMVSFRDZSA-N	305.378	0.741	0	1	DCAF	
CC(=O)N1C(=O)[C@@H](C)[C@H]2[C@@H]1CCN2C(=O)C(=O)c1cccn1C	29477048	SLJPLTAPFYPICG-GAFUQQFSSA-N	317.345	0.202	0	1	DCAF	
N=c1nc2c(ncn2C[C@@H](N)C(=O)O)c(Cc2ccccc2)[nH]1	2356803991	AAAXGCLPRZBHJL-SNVBAGLBSA-N	312.333	0.242	0	1	DCAF	
O=c1oc2ccccc2c2c1nnn2CCN1CCOCC1	33311121	VTYRWVNOXKYNKA-UHFFFAOYSA-N	300.318	0.870	0	1	DCAF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](O)N(C[C@H]2O)[C@@H]3C1)OCO5	15266257	ZSTPNQLNQBRLQF-FYHSLNKMSA-N	317.341	0.678	0	1	DCAF	biogenic
O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NC3CC3)nc(Cl)nc21	84605374	KEAYIRRJYLOFDN-MNGNJOOVSA-N	321.768	0.967	0	1	DCAF	
c1cnc(N2CCO[C@@H]3CN(Cc4csnn4)C[C@H]32)cn1	299843713	WYKOLCOAQDNDCF-VXGBXAGGSA-N	304.379	0.418	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@H](C[C@@H](O)[C@@H](O)CO)CC2=O	587486494	XWLDWCWNSQTCHF-AMFBXLIHSA-N	310.346	0.783	0	1	DCAF	
COC(=O)c1ccnc2[nH]c([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc12	587970997	QFWRZXGRYBEDDY-KVSKUHBBSA-N	305.246	0.243	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NC2CCOCC2)[C@@H]1O)c1ccccc1	2356287949	SQIJMTJHSAJAKI-JYJNAYRXSA-N	320.389	0.313	0	1	DCAF	
CC[C@@H](C)[C@@H]1C(C)=c2cc(O)c(C(=O)O)c(O)c2=CN1CCO	2356822102	FSKQIDHSJIGEBM-RFAUZJTJSA-N	321.373	0.427	0	1	DCAF	
COCCOc1ccc(CC2C(=O)NC(=S)NC2=O)cc1	101282129	JPCAUAZGXPWVEE-UHFFFAOYSA-N	308.359	0.401	0	1	DCAF	
O=C(O)[C@@H]1NC[C@H]2CCc3cc4c(O)nc(O)nc4nc3[C@H]21	587555459	OBALYMQQTHHXBL-KDILMLJESA-N	302.290	0.138	0	1	DCAF	
CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15120458	RMMXLHZEVYNSJO-HUCDIJQPSA-N	316.394	0.496	0	1	DCAF	endogenous,in-man
OC[C@@H]1C[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@H](O)[C@H]1O	2356342534	UXDKQLZPANZOQB-BQUFFADESA-N	321.295	0.777	0	1	DCAF	
CC(C)=C[C@@H]1C[C@H](C(=O)O)[C@@H]2CN(C[C@@H](O)CCO)C(=N)N12	2356409891	VXIDNRDRDTVAPE-VOAKCMCISA-N	311.382	0.090	0	1	DCAF	
CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)N(C)C	26740194	YSDHYNHETZRZBZ-LBPRGKRZSA-N	314.430	0.705	0	1	DCAF	
CCCNCC(=O)N(CCC)CC(=O)N(CCC)CC(=O)O	29404342	MDFXRQFQMZBRRG-UHFFFAOYSA-N	315.414	0.548	0	1	DCAF	
COc1cc(Br)cc(C(=O)Nc2nnn[nH]2)c1O	27630656	DGFWAFSRCZPXTQ-UHFFFAOYSA-N	314.099	0.929	0	1	DCAF	
O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCCC3)[C@H](O)[C@@H]2O1)NC1CC1	2356305070	PRANUJROIQXYLC-GFISCPRKSA-N	324.421	0.473	0	1	DCAF	
Nc1nccc2c(S(=O)(=O)N3CCCNCC3)cccc12	66099959	QITCSTCJTLZZMU-UHFFFAOYSA-N	306.391	0.801	0	1	DCAF	
COc1cc(OC)nc(NS(=O)(=O)[C@H]2CCCCC2=O)n1	40896098	LPJLEDUJPUEQTA-VIFPVBQESA-N	315.351	0.747	0	1	DCAF	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NC1CCC1	95908091	JYVFWYLNIXQOMW-MELADBBJSA-N	310.394	0.480	0	1	DCAF	
CS(=O)(=O)N1CCC[C@@H]([C@@H]2NNC(=O)N2c2ccccc2)C1	618016452	KTHAPLONLPVGAX-DGCLKSJQSA-N	324.406	0.719	0	1	DCAF	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2c(O)nc(N)nc2[nH]1	587094110	KFIVSEBJZVWHFK-GSVOUGTGSA-N	304.232	0.770	0	1	DCAF	
N[C@H](Cc1c(OCC(=O)O)noc1-c1cccs1)C(=O)O	13755639	CWHZBYXJYJKQAZ-SSDOTTSWSA-N	312.303	0.821	0	1	DCAF	
CCCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(C(C)C)C2)C1=O	2356289922	DJGZIUVHOYHLRR-QWHCGFSZSA-N	309.410	0.053	0	1	DCAF	
CCCSC[C@@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O	26974756	SMSLFFRQRVMFGA-LOHPEHISSA-N	323.422	0.418	0	1	DCAF	
CCc1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1	72142401	UFDKTUULSMNAME-GJZGRUSLSA-N	316.361	0.536	0	1	DCAF	
Cc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@@H]1C)CO2	145720995	YWULJUISHNTGOC-VIFPVBQESA-N	301.350	0.409	0	1	DCAF	
COC(=O)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2n1	587971230	WSBZWYIVFYQREV-WHUPJOBBSA-N	305.246	0.243	0	1	DCAF	
CC(=O)NC[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)C(=O)O1	11524461	ZSZLMNHKBXQBRC-LLVKDONJSA-N	312.347	0.551	0	1	DCAF	
COC(CNC(=O)[C@H](C)NC(=O)CCc1ccccc1)OC	1857264	RYJHVZCRTYSICO-LBPRGKRZSA-N	308.378	0.859	0	1	DCAF	
CC(=O)[C@H]1[C@H](c2cccnc2)NC(=O)N[C@]1(O)C(F)(F)F	2481209	BIEHCHUXQPTPAS-ATZCPNFKSA-N	303.240	0.892	0	1	DCAF	
CCn1c(=O)n(CC2CC2)c(=O)c2[nH]c(-c3cn[nH]c3)nc21	29055567	GIKOGMKUAJVTJD-UHFFFAOYSA-N	300.322	0.706	0	1	DCAF	
CC(C)[C@H](NC(=O)[C@H](N)Cc1ccccc1)P(=O)(O)O	66074642	QDAZTQKITKVCOA-DGCLKSJQSA-N	300.295	0.832	0	1	DCAF	
O=C(C1CCCCC1)N1CCN(c2nnc3nncn3n2)CC1	653827937	RFWRNTLQWVUNSN-UHFFFAOYSA-N	316.369	0.143	0	1	DCAF	
N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccc(F)cc2)[C@H]2[C@H](C(=O)O)[C@H]21	202464136	YLOYRSFMNLQTKN-DMZJWBPISA-N	322.292	0.057	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@H]1O	2356286872	ASTQBFTWOJAJRP-VNHYZAJKSA-N	314.426	0.436	0	1	DCAF	
CC(=O)N1C[C@H]2CN(S(=O)(=O)C(C)C)CCN2C(C)(C)C1	2356303176	MECGSFKHUNIXLD-ZDUSSCGKSA-N	317.455	0.352	0	1	DCAF	
COC(=O)C[C@H]1NN=C2N(CCN2c2ccc(OC)cc2)C1=O	28869661	UABPAAJMNOMIHI-GFCCVEGCSA-N	318.333	0.150	0	1	DCAF	
Nc1nn2cccnc2c1-c1cc(N2CCC[C@H](O)C2)ncn1	45258179	SBNGFGYSGYLMHT-JTQLQIEISA-N	311.349	0.730	0	1	DCAF	
CNC(=O)N1C[C@H]2O[C@H](C[C@@H]2C(=O)NCc2cccnc2)C1	96100682	DOTWBKOGADYGDP-FRRDWIJNSA-N	304.350	0.127	0	1	DCAF	
NS(=O)(=O)c1cccc2nc([C@@H](O)C3CCOCC3)[nH]c12	586916139	KRLWQYPRUJZUNL-LBPRGKRZSA-N	311.363	0.670	0	1	DCAF	
Cc1ccccc1OCc1nc(N2CCN(C)CC2)[nH]c(=N)n1	1857611215	WBEGSSSQQIUZRQ-UHFFFAOYSA-N	314.393	0.923	0	1	DCAF	
N[C@@H]1C[C@@H](N)[C@@H](C(=O)Nc2ccc(-c3cnco3)cc2)C[C@@H]1O	27073173	HLUZSKIIXGWMFC-DGAVXFQQSA-N	316.361	0.706	0	1	DCAF	
Nc1ncnc2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc12	586930732	WPBAVEWSNHJKJL-UHFFFAOYSA-N	318.362	0.368	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)[C@@H](O)c1ccccc1	13153124	VXRTUXGMCSLHLX-NDKCEZKHSA-N	312.325	0.558	0	1	DCAF	
COCCNC(=O)[C@H]1CCCN([C@@H]2NC=Nc3onc(C)c32)C1	6724962	SJRANRHEMGPXBU-AAEUAGOBSA-N	321.381	0.719	0	1	DCAF	
CCOC(=O)C=C[C@]1(C)O[C@@]2(C)[C@H](C)O[C@@](C)([C@@H]1O)[C@H]2O	2356700265	FRLRRMJZVHMFIH-DEZIWIFTSA-N	300.351	0.553	0	1	DCAF	
NC(=O)[C@H]1CCCN(CCn2cnc3ccsc3c2=O)C1	32541272	CJASCHMMRAYRLA-JTQLQIEISA-N	306.391	0.655	0	1	DCAF	
CCCCOCCCNC(=O)CC(=O)N[C@@H]1CCC[C@@H]1O	71317502	NPUXJLXEXYDHGY-OLZOCXBDSA-N	300.399	0.729	0	1	DCAF	
CC[C@H](O)[C@@H](CC(=O)Cn1cnc2ccccc2c1=O)NC	40762911	UVLPCHQEGSXSHJ-CABCVRRESA-N	303.362	0.715	0	1	DCAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(F)cnc2[nH]1	586940175	WLTCDZCUGPVCQS-SSDOTTSWSA-N	324.341	0.870	0	1	DCAF	
CCNC(=O)CCc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587231428	WWPFDJKKLNKKRE-UHFFFAOYSA-N	324.406	0.882	0	1	DCAF	
Nc1ncnc2c1ncn2[C@@H]1O/C(=C(\F)Cl)[C@@H](O)[C@H]1O	13544023	XGUNXKSUYDVKHT-JRNZFHCCSA-N	301.665	0.037	0	1	DCAF	
Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC3CCOCC3)[C@H]2O)n1	2356294158	ANDZHHXMVXHKQX-CWVYHPPDSA-N	323.393	0.294	0	1	DCAF	
CC(C)C[C@H](NC(=O)c1cccs1)C(=O)N[C@@H]1COCC1=O	26145241	XCXGLDNYEHSRDA-WDEREUQCSA-N	324.402	0.977	0	1	DCAF	
CC1(C)O[C@H]2O[C@H]([C@@H](O)CO)[C@@H](OC(=O)C(C)(C)C)[C@H]2O1	26935137	NDMSYNRWNQKWKS-VPJKUYQRSA-N	304.339	0.174	0	1	DCAF	
O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)NCCCN1CCCC1=O	101980715	ZUTVXFGIIVQHBD-RFHZTLPTSA-N	306.362	0.638	0	1	DCAF	
O=C(Cn1cc2c(n1)CCCCC2)NCCCN1CCOCC1	20415929	IJNMKCHEXHHJKS-UHFFFAOYSA-N	320.437	0.991	0	3	DCAF	
COC(=O)[C@]1(O)c2c(oc3cccc(O)c3c2=O)C=C(C)[C@H]1O	2356835705	KUJBLJJMQFYQIR-ZBFHGGJFSA-N	318.281	0.637	0	1	DCAF	
COc1c(C)c2c(c3c1C(=O)O[C@@H]3O)[C@H](O)[C@H](C(C)(C)O)CO2	14723135	HPUVYIYNRKEMMI-NRBYFXAUSA-N	324.329	0.978	0	1	DCAF	biogenic
CC(=O)O[C@H]1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)[C@H]1O)[C@@H]34	169344567	RWHNFNHPUXWHRP-XFHWEBQZSA-N	322.405	0.384	0	1	DCAF	
CCCCN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(C(C)C)C2)C1=O	2356289921	DJGZIUVHOYHLRR-CHWSQXEVSA-N	309.410	0.053	0	1	DCAF	
CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](C(C)C)NC1=O	2356623060	RPYZLCATMNZSON-YNEHKIRRSA-N	311.426	0.813	0	1	DCAF	
CON1C(=O)[C@](Cc2ccccc2)(SC)NC(=O)[C@@H]1CO	2356760706	GNOQZCSJQCAMIX-FZMZJTMJSA-N	310.375	0.169	0	1	DCAF	
C[C@@H]1O[C@H](CC(=O)O)C[C@@H]2C(=O)c3cccc(O)c3C(=O)[C@]12O	2004781	IRFITFGOKXSNHV-NACDBKAQSA-N	320.297	0.771	0	1	DCAF	biogenic
N[C@H](C(=O)N1C[C@@H]2C[C@H]2C1)C12CC3C[C@](O)(C1)C[C@@](O)(C3)C2	140482776	RDJSDNOYNNHIBP-VGEWLBLVSA-N	306.406	0.238	0	1	DCAF	
NCCOc1ccccc1-c1nc(C(N)=O)c(NC(N)=O)s1	96932953	LPHCSQCGUFGNRK-UHFFFAOYSA-N	321.362	0.737	0	1	DCAF	
COC[C@H](C)NC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C	618013389	XEFDGMMVWCVFGC-ASHKBJFXSA-N	320.393	0.346	0	1	DCAF	
NS(=O)(=O)c1ccc(CCc2nc3ncc[nH]c-3n2)cc1	586929366	FEEJCGSRFPZLPU-UHFFFAOYSA-N	303.347	0.737	0	1	DCAF	
C[C@@H]1C[C@H]2OC(=O)[C@H](CN(C)C)[C@H]2[C@H](O)[C@]2(C)[C@@H](O)CC[C@@H]12	169322694	OZFLKTIJJKBXNA-SRNSDJLKSA-N	311.422	0.884	0	1	DCAF	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N[C@H]1CCCC[C@@H]1C	423290	XOUJOOZSRBQHQQ-CBAPKCEASA-N	301.368	0.229	0	1	DCAF	
CC(=O)N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@@H](O)[C@H]1O	2356287092	YYUIVOLYURHLEK-LUTQBAROSA-N	304.268	0.814	0	1	DCAF	
O=C1O[C@H]2[C@H](O)C[C@H]1[C@H]1[C@H]2NC(=S)N1CC1CCCCC1	2356824690	GXKRJTNZIDTOBV-QWQWKMKNSA-N	310.419	0.800	0	1	DCAF	
CC(=O)N[C@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@@H]1CO	95903512	AJWAIBTXRHZZRH-QLFBSQMISA-N	312.410	0.728	0	1	DCAF	
C[C@]12Cc3cc4c(O)nc(O)nc4nc3C[C@@]1(O)CCC2=O	587561856	XPHAZQMQJACIID-CABCVRRESA-N	301.302	0.635	0	1	DCAF	
CC(=O)N1C[C@H]2COCCN2C2(CN(CC3CCOCC3)C2)C1	2356289177	QZCSTPOBJUFQLB-INIZCTEOSA-N	323.437	0.030	0	1	DCAF	
CCc1cc(N[C@@H]2CCN(C)C2=O)nc(N2CCOCC2)n1	55227634	XASYBYITWOGNEB-GFCCVEGCSA-N	305.382	0.518	0	1	DCAF	
COC(=O)[C@H](O)[C@H]1OC(=O)C(C(=O)OCc2ccccc2)=C1O	101403477	QSBRRIZVNNGCFB-NEPJUHHUSA-N	322.269	0.001	0	1	DCAF	
CCNNc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O	101295208	ZYRIOBKOTABVBV-UHFFFAOYSA-N	318.333	0.370	0	1	DCAF	
CCCOC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1	45353604	DTYCYUWVDPNVSG-ZJUUUORDSA-N	315.351	0.977	0	1	DCAF	
COc1nc(-c2ccnc(NC(=O)C3CC3)c2)ncc1C(N)=O	230838485	FGIRBKPXCMZGGV-UHFFFAOYSA-N	313.317	0.995	0	1	DCAF	in-vitro
O=C(O)C[C@@H](O)[C@H](OC(=O)/C=C/c1ccc(O)cc1)C(=O)O	95617969	WZHTXSWUIFRTCQ-AJOUATDUSA-N	310.258	0.237	0	1	DCAF	endogenous,in-man
OC[C@@H]1N[C@H](CSc2ccc3ccccc3c2)[C@H](O)[C@H]1O	299804812	XQBCTHXMTMCBOJ-FZKCQIBNSA-N	305.399	0.986	0	1	DCAF	
O=C(O)C[C@@H](O)Cc1nc2ccc(CN3CCOCC3)cc2[nH]1	586893301	XEWCZTTUZLEIBL-LBPRGKRZSA-N	319.361	0.773	0	1	DCAF	
C[C@@]1([C@@H](O)CO)N[C@@H](C(=O)C(F)(F)F)Cc2ccccc21	962728267	DKTYUMKPWCKQCQ-NTZNESFSSA-N	303.280	0.901	0	1	DCAF	
C[C@H](O)C(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)=C(O)O	100388581	RKBHGGFPKKMJSV-KWQFWETISA-N	305.334	0.820	0	1	DCAF	endogenous,in-vitro
O[C@@H]1[C@H](NCc2ccncc2F)[C@H]2CO[C@@H](O2)[C@H]1n1ccnc1	2356297408	TYHDEJUBDNANLI-QMIVOQANSA-N	320.324	0.233	0	1	DCAF	
CCCNC(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)NCCC)CO[C@H]12	45371049	FHZOSQQIPPAAMJ-WRWGMCAJSA-N	316.354	0.794	0	1	DCAF	in-vivo
CN[C@H](C(=O)N[C@@H](CC[C@H]1C=C[C@@H](N)C=C1)C(=O)O)C(C)C	238776484	HVMXRHIFEALNRH-XUXIUFHCSA-N	309.410	0.650	0	1	DCAF	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)NCC1CC1	95677385	MSNHHRRUCLPTHC-KFWWJZLASA-N	324.421	0.728	0	1	DCAF	
Cn1cc(CN2C[C@H](N3CCOCC3)[C@H]3OCCC[C@H]32)cn1	299842808	ZUWAQHISNMAJCQ-PMPSAXMXSA-N	306.410	0.484	0	1	DCAF	
CS(=O)(=O)c1n[nH]c(-c2ccc(N3CCOCC3)nc2)n1	1857638449	BSMUHYOUFHTUKR-UHFFFAOYSA-N	309.351	0.107	0	1	DCAF	
Cc1ccccc1[C@@H]1C[C@H](O)[C@@H](O)[C@@H]1NC(=O)c1cnccn1	2356384352	GNVLKMAVLBAZRK-ARLBYUKCSA-N	313.357	0.793	0	1	DCAF	
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@@]31[C@@H](O)CN(C)C2	900832	YLFKDWVECRVHGB-WFTWPBCJSA-N	303.358	0.821	0	1	DCAF	biogenic
CC1(NC[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1	33824057	RVLRTJLYUJZKEO-GFCCVEGCSA-N	300.380	0.939	0	1	DCAF	
CS(=O)(=O)Nc1ccccc1Cc1nc2c[nH]c(=N)[nH]c-2n1	586948569	IYYYIALYVXNSRV-UHFFFAOYSA-N	318.362	0.679	0	1	DCAF	
COCCNC(=O)CCCn1c(=O)[nH]c2ccsc2c1=O	2601728	SBQQIDQOYARONJ-UHFFFAOYSA-N	311.363	0.294	0	1	DCAF	
CC1=CC[C@@](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)(C(C)C)CC1	2356349215	XPGTUBASZXRFTI-IBPCWRJOSA-N	316.394	0.328	0	1	DCAF	
CO[C@H]1N([C@@H]2C[C@H](F)[C@@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Cl	27106603	SHSXDBAUEKBHQZ-GUNWFTTRSA-N	310.709	0.158	0	1	DCAF	
Cc1cc2nc(C(=O)NCCc3cc(=O)[nH]cn3)cc(C)n2n1	23580681	HHOSGQRZMKCJTF-UHFFFAOYSA-N	312.333	0.402	0	1	DCAF	
CC(=CC=C[C@H](C)C(=O)O)[C@@H]1CN[C@@H](C(=O)O)[C@H]1CC(=O)O	2356488668	VZFRNCSOCOPNDB-MRBYEJRBSA-N	311.334	0.973	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1cccnc1	195360799	QUFBVLNPMPYRPT-WFFHOREQSA-N	312.329	0.968	0	1	DCAF	
COC(=O)CCC(=O)N1CCC(NC(=O)c2ccc[nH]2)CC1	363663256	SCRRLCDBDRKHLE-UHFFFAOYSA-N	307.350	0.689	0	1	DCAF	
O=C1COc2cc3[nH]c([C@@H]4CSCC(=O)N4)nc3cc2N1	587042184	JABBWNJGIREVIC-VIFPVBQESA-N	304.331	0.798	0	1	DCAF	
CC1(C)C=Cc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ccc2O1	15119479	VWBXKUAVNIEMKH-KBXIAJHMSA-N	308.330	0.689	0	1	DCAF	
Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@H]3O)ccc12	15205513	CQKHENXHLAUMBH-REGZMLHKSA-N	322.313	0.308	0	1	DCAF	
C[C@H]1COC(=O)C/C=C\[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC1=O)O2	7998188	AOMFZMKHFOCBRU-KIYZTBJOSA-N	310.346	0.989	0	1	DCAF	
N=C(N)NCCC[C@@H]1NC(=O)N(C=Cc2ccc(O)cc2)C1=O	2356473201	WXHLWIZGEJEWKS-LBPRGKRZSA-N	317.349	0.547	0	1	DCAF	
CCCCSc1nc(C(N)=O)nn1COCCOC(C)=O	49037501	URJUBQYGYYOHMI-UHFFFAOYSA-N	316.383	0.806	0	1	DCAF	
COCCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2	13581874	LHCCAAULWCHZRM-GFCCVEGCSA-N	302.371	0.595	0	1	DCAF	
CCC(CC)[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@@H]1NC(=N)N	13914434	FOCBRFMNUQOMCY-NDBYEHHHSA-N	312.414	0.890	0	1	DCAF	
O=C1CO[C@@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1ccncc1	2356325156	NFTMSKGKFBHRRJ-ZIAGYGMSSA-N	313.361	0.417	0	1	DCAF	
CO[C@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@]2(C)O	2356408424	FMTYPXZSCCHYRX-KJLHSIHRSA-N	314.378	0.082	0	1	DCAF	
C=C1O[C@]23C=C[C@@H]4[C@H](C(=O)OC)[C@H](O)O[C@H](OC2=C1[C@@H](C)O)[C@@H]43	2356726355	YMKXORWCVJTAMW-VZJBXTNXSA-N	322.313	0.200	0	1	DCAF	
CCOC(=O)CN1C(=O)C(=O)N(CCc2ccccc2)C1=O	34464509	NFDWXDVGORJTIB-UHFFFAOYSA-N	304.302	0.583	0	1	DCAF	
COc1cc2c3c(c1)O[C@@](C)(CC[C@H](N)C(N)=O)[C@@H](C2)C3=O	587432229	ISRUTPPOBJHEFQ-MMPTUQATSA-N	304.346	0.794	0	1	DCAF	
CO[C@@]1(CO)NC(=O)C(=Cc2c[nH]c3ccccc23)NC1=O	2356405351	QPYZUFUUNHUIIL-OAHLLOKOSA-N	301.302	0.090	0	1	DCAF	
NC(=O)CC[C@@H](NC(=O)C=CC=Cc1ccc(N)cc1)C(=O)O	2356530210	HWKHSHSDOKWYMG-CYBMUJFWSA-N	317.345	0.673	0	1	DCAF	
CC1(C)O[C@H](C2SCCCS2)[C@@H](O)[C@H]([C@H](O)CO)O1	5925131	IKGFMIIHNKJQTL-KATARQTJSA-N	310.437	0.417	0	1	DCAF	
CC(C)NC(=O)NC[C@@H]1OC[C@H](NCc2ccccn2)[C@@H]1O	2356365457	MKAYCIKXSUEMGV-IHRRRGAJSA-N	308.382	0.007	0	1	DCAF	
CC(C)C[C@@H](C(=O)N[C@H](C(N)=O)C(C)(C)C)[C@H](C)N(O)C=O	26259776	ZWYFAUSBUXUGKC-QJPTWQEYSA-N	315.414	0.901	0	1	DCAF	
C[C@H](NC(=O)c1ncn2c1C(=O)NC[C@H]2C)C(=O)OC(C)(C)C	61922126	XZORZCNKLZGJRY-BDAKNGLRSA-N	322.365	0.648	0	3	DCAF	
CN1C=CN(CCNS(=O)(=O)C(F)(F)F)/C1=C\N=O	148141307	BWKAXFNDWUTCRB-SREVYHEPSA-N	300.262	0.710	0	1	DCAF	
CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1O[C@@H]1C(=O)O	95553105	DJHIVIQSMCOHCV-AXFHLTTASA-N	300.355	0.142	0	1	DCAF	
Cn1c(=O)c2c(cc(/C=C/c3cccc(N)n3)n2C)n(C)c1=O	95596542	ACPTZWYCGODGER-BQYQJAHWSA-N	311.345	0.723	0	1	DCAF	
NCCOCCOCCc1nc2c(S)nc(S)nc2[nH]1	587246075	KJWFAUJXXMCALS-UHFFFAOYSA-N	315.424	0.465	0	1	DCAF	
N[C@@H](Cc1c(-c2ccc(Br)o2)o[nH]c1=O)C(=O)O	13780073	CVNYHDJGQSKJMX-YFKPBYRVSA-N	317.095	0.945	0	1	DCAF	
O=C(CCn1c(=O)[nH]c2ccsc2c1=O)NC[C@H]1CCCO1	2601724	XIFMJENCROMRBW-SECBINFHSA-N	323.374	0.437	0	1	DCAF	
COc1cc(C=CC(=O)O)cc(OC)c1OS(=O)(=O)O	2356753591	KJWQVTFGBFEXMV-UHFFFAOYSA-N	304.276	0.983	0	1	DCAF	
COc1cc(Br)cc(NC(=O)c2nnn[nH]2)c1O	27629037	ZABVSLOSCJCFMR-UHFFFAOYSA-N	314.099	0.929	0	1	DCAF	
CC(=O)OCC1=C2[C@@H](OC1=O)[C@@H]1C(C)=CC[C@@H](O)[C@@]1(C)C[C@H]2O	2356607974	YLZRFDXWFCVDAG-LGKWMFPGSA-N	322.357	0.870	0	1	DCAF	
NC(=O)c1cc2c(CCO)cc(C(F)(F)F)nc2nc1N	95556828	VCYMODXNPBBSQZ-UHFFFAOYSA-N	300.240	0.865	0	1	DCAF	
Cc1cc2c(cc1O)[C@@H](c1cncnc1N)N[C@H](C(=O)O)C2	963547287	AWSFHQAAROLHDW-AAEUAGOBSA-N	300.318	0.761	0	1	DCAF	
O=C(O)CCNC(=O)[C@H](Cc1ccccc1)CP(=O)(O)O	13734457	IZIVKIRABKNNOP-LLVKDONJSA-N	315.262	0.614	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NC2CCCCC2)[C@@H]1O)c1ccncc1	2356300036	SJHKLURYDSSIRF-JYJNAYRXSA-N	319.405	0.862	0	1	DCAF	
COc1ccc(-c2nnnn2[C@@H]2CC(=O)[C@@H]3OC[C@@H]2O3)cc1	101087963	ULEGEYRULHFLMG-SCDSUCTJSA-N	302.290	0.604	0	1	DCAF	
NC(=O)CN1C(=O)CO[C@H]2CN(CCCc3ccccc3)C[C@@H]21	2356517939	YYRJAMUDEJSJTK-GJZGRUSLSA-N	317.389	0.016	0	1	DCAF	
CCN1C(=N)[C@@H]2C(=O)N(CC)C(=S)N3CCN(C1=S)[C@H]23	148418665	PKBSENSBZDZHGI-CBAPKCEASA-N	311.436	0.291	0	1	DCAF	
COC(=O)c1cc2[nH]c(C[C@H](O)CC(=O)O)nc2cc1OC	586889802	LNQIIPKOTZGBDX-ZETCQYMHSA-N	308.290	0.736	0	1	DCAF	
CCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	13536979	OHXQLXLXQHFNAE-VXGBXAGGSA-N	315.414	0.869	0	1	DCAF	
CCCC(=O)OC[C@H](CO)CCn1cnc2cnc(N)nc21	29462124	QEZADPNDXHRANM-JTQLQIEISA-N	307.354	0.750	0	1	DCAF	
Cc1cn([C@H]2C=C[C@H](CO[P@](=O)(O)CF)O2)c(=O)[nH]c1=O	29244905	BYXIFUYWUBDGTN-RKDXNWHRSA-N	320.213	0.428	0	1	DCAF	
Cc1ccc2c(c1O)N[C@@H](O)[C@H]1CC(C=CC(N)=O)=CN1C2=O	2356539646	VGQOVCHZGQWAOI-ABAIWWIYSA-N	315.329	0.584	0	1	DCAF	
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31[C@@H](O)N(C)CC2	2356782435	FDOLQMMDYXRCEY-MCPWVCTESA-N	303.358	0.821	0	1	DCAF	
O=S1(=O)C[C@@H](N2CCCC2)[C@@H](COCc2ccccc2)N1	72121498	HJNQCHNLAJBOKZ-HUUCEWRRSA-N	310.419	0.969	0	1	DCAF	
COCC(=O)NC[C@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(C)=O	95895475	PFGJEKXKDGQORB-LZWOXQAQSA-N	306.362	0.124	0	1	DCAF	
CO[C@H]1CN(C)S(=O)(=O)[C@@]12CCN(Cc1ccccc1)C2	299852453	SHUDWSGIWNNWIW-LSDHHAIUSA-N	310.419	0.921	0	1	DCAF	
OC[C@H](O)[C@@H](O)c1nc2c(Br)cnc(Cl)c2[nH]1	586891330	QBLKCMMJDALTGF-MHTLYPKNSA-N	322.546	0.760	0	1	DCAF	
CC(C)[C@H](N)C(=O)N[C@@H](CC1=CN[C@H]2C=CC=C[C@@H]12)C(=O)O	100681111	MPMGVUWJKBTCKR-XUXIUFHCSA-N	305.378	0.527	0	1	DCAF	
N[C@@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO	95569435	UZCFPAZMYSFTCU-JMSVASOKSA-N	303.366	0.597	0	1	DCAF	
CNC[C@H]1Oc2c(N)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95662761	CZXYLKJVFUIZEK-JTNHKYCSSA-N	307.394	0.708	0	1	DCAF	
C[C@@H]1COc2cccc(N3CCN(C)CC3)c2S(=O)(=O)N1	95568193	NUCQIFIHTSDYJT-LLVKDONJSA-N	311.407	0.498	0	3	DCAF	
CC[C@@H]1C(=O)CCCCN2CC[C@@]3(OC(=O)[C@H](C)[C@H]3[C@@H]1O)C2=O	2356418050	VZKGMGRBYGXXIX-GBAKBZSGSA-N	323.389	0.907	0	1	DCAF	
CC(C)(C)c1ccccc1N1CCN(C(=O)[C@H](O)CO)CC1	114543860	OHWQKVANIBBQSY-OAHLLOKOSA-N	306.406	0.986	0	1	DCAF	
CC(C)S(=O)(=O)NCCNC[C@H](O)COc1ccccc1	28754875	AWDYJNMFMKPTPZ-ZDUSSCGKSA-N	316.423	0.344	0	1	DCAF	
CSCC[C@@H]1N[C@H](C(=O)NCc2ccccc2)COC1=O	38147798	SZDGKRGYPPZBRE-STQMWFEESA-N	308.403	0.940	0	1	DCAF	
CN1CCN(c2nc3ccccc3n2CCOCCO)CC1	38142537	MCTIRNMJFQEXAI-UHFFFAOYSA-N	304.394	0.797	0	1	DCAF	
COC(=O)C[C@H]1C=C[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1	199225879	KTDGEFUJMDPCFJ-HZSPNIEDSA-N	323.320	0.803	0	3	DCAF	
O=C(O)CC[C@@H](C[PH](O)(O)C(=O)c1ccccc1)C(=O)O	80597747	HNFUJKXSJDYWJG-JTQLQIEISA-N	316.246	0.957	0	1	DCAF	
NC(=O)c1cccc2c1C(=O)N(CCCN1CCOCC1)C2	143461681	FGRNZZFSZOJDGC-UHFFFAOYSA-N	303.362	0.464	0	1	DCAF	
O=C1N[C@@H]2CCCC[C@H]2N[C@@H]1Cn1nc(-c2ccco2)oc1=O	618013053	BJRTXZKOSPQHRR-GMTAPVOTSA-N	318.333	0.496	0	1	DCAF	
COc1ccc2c3c1O[C@@H]1C(=O)[C@@H]4O[C@@H]4[C@H]4[C@@H](C2)N(C)CC[C@]314	299805777	CZFLZQNGKYPMPO-VEZMCRGLSA-N	313.353	0.921	0	1	DCAF	
NCC[C@@H](CN)OCc1ccc(CO[C@@H](CN)CCN)cc1	13553200	VOLTVTQCXVXOAP-IYBDPMFKSA-N	310.442	0.072	0	1	DCAF	
CN(CCO)CCN1C(=O)C[C@@]2(CCc3ccccc3C2)C1=O	27564179	VCDLKAUXRWRVPI-SFHVURJKSA-N	316.401	0.845	0	1	DCAF	
O=C(CP(=O)(O)O)N[C@H](C1CCCCC1)P(=O)(O)O	28104994	MPZBHVQTRKFKON-VIFPVBQESA-N	315.199	0.364	0	1	DCAF	
COc1c(C)c2c(c3c1C(=O)O[C@H]3O)[C@@H](O)[C@@H](C(C)(C)O)CO2	238773507	HPUVYIYNRKEMMI-XOIJKARMSA-N	324.329	0.978	0	1	DCAF	
CN(C)CCO[C@H]1CN(C(=O)c2cscn2)[C@@H]2COC[C@@H]21	96184988	DVTNKFQZVCXINJ-UHTWSYAYSA-N	311.407	0.561	0	1	DCAF	
COC(=O)CC[C@H](N)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	587260054	PODPFLBQCLCJFI-QMMMGPOBSA-N	313.335	0.763	0	1	DCAF	
Cc1cc(C)c(CCP(=O)(O)O)c(C[C@H](N)C(=O)O)c1	1535755	RLGNPSDNEVWSBE-LBPRGKRZSA-N	301.279	0.978	0	1	DCAF	
C[C@@H](O)[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O	100388394	XIMIJWQTRCZZSH-AMIZOPFISA-N	305.334	0.820	0	1	DCAF	endogenous,in-vitro
O=C(Cc1ccccc1)N[C@@H](Cn1cncn1)CP(=O)(O)O	26178996	ZDNLCKYPEGEXDR-LBPRGKRZSA-N	324.277	0.183	0	1	DCAF	
CC1(C)O[C@H]2O[C@@H]([C@@H](O)CO)[C@H](OC(=O)C(C)(C)C)[C@H]2O1	26935149	NDMSYNRWNQKWKS-LADJIXMOSA-N	304.339	0.174	0	1	DCAF	
NCCCC[C@@H](N)C(=O)N1CC[C@H](OC(=O)c2ccccc2)C1	27557487	AFEZJQWQIKOSCC-LSDHHAIUSA-N	319.405	0.901	0	1	DCAF	
CC(=O)C[C@@H]1OC[C@H](CO)N1S(=O)(=O)c1ccc(C)cc1	199246926	FOGMLARNZDEUKH-JSGCOSHPSA-N	313.375	0.682	0	3	DCAF	
CN1CCN(C(=O)c2cc3nc(O)c4ccccc4n3n2)CC1	42921455	KMMZBWKDWPZCOB-UHFFFAOYSA-N	311.345	0.976	0	1	DCAF	
CNC(=O)[C@H]1C[C@@H]2CN(Cc3c(C)noc3C)C[C@@H]2N1C(C)=O	96063702	MDDYJJCGIVWENE-YUELXQCFSA-N	320.393	0.459	0	1	DCAF	
O=C1COc2cc3[nH]c([C@H]4CSCC(=O)N4)nc3cc2N1	587042183	JABBWNJGIREVIC-SECBINFHSA-N	304.331	0.798	0	1	DCAF	
O=C(Cc1ccccc1)NCCc1nc2c(O)nc(O)nc2[nH]1	587227959	BXSYGAQNZQHPQT-UHFFFAOYSA-N	313.317	0.666	0	1	DCAF	
COc1ccc(Cl)c2c1CCN[C@@H]2[C@H](O)[C@@H](O)[C@H](C)O	963271885	WPJOQALLWVOYDK-PLVISXMQSA-N	301.770	0.638	0	1	DCAF	
COc1ccccc1Nc1nc2c([nH]1)c(=O)n(C)c(=O)n2C	17223889	OOGWKEFOVSDBES-UHFFFAOYSA-N	301.306	0.713	0	1	DCAF	
COc1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1OC	19320039	REQBQEBUFVQLTG-UHFFFAOYSA-N	304.394	0.352	0	1	DCAF	
CCC=CCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@H]2C(=O)O	2356643363	QRLCJUNAKLMRGP-CKYFFXLPSA-N	312.391	0.974	0	1	DCAF	
Cc1cc(C)n2nc(CCc3nc(N4CCC4)nn3C)nc2n1	210640554	VFIQPKCVWFPEFF-UHFFFAOYSA-N	312.381	0.865	0	1	DCAF	
COc1c(C)c2c(c3c1C(=O)O[C@H]3O)[C@@H](O)[C@H](C(C)(C)O)CO2	85923498	HPUVYIYNRKEMMI-PHPRGHSWSA-N	324.329	0.978	0	1	DCAF	
COC(=O)C[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1	95675747	FMDKDGDDTIJRQT-MGPQQGTHSA-N	307.346	0.888	0	1	DCAF	
CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccc(C)nc3)C[C@@H]2C1	299843118	MNAWGVLTSCYJBG-GJZGRUSLSA-N	316.405	0.530	0	1	DCAF	
C[C@H]1COC(=O)C/C=C\[C@@H](C)[C@@H]2C=C[C@@H](O)[C@@H](COC1=O)O2	102514027	AOMFZMKHFOCBRU-DOELJKOMSA-N	310.346	0.989	0	1	DCAF	
O=C1N[C@H](C(=O)NCCO[N+](=O)[O-])[C@@H](c2ccccc2)S1	29321288	YDVAMNIFSXOGPN-VHSXEESVSA-N	311.319	0.877	0	1	DCAF	
Cc1nc(N2CCOCC2)ncc1C(=O)NCCN1CCCC1	21035259	LALOWVIBPOBGNB-UHFFFAOYSA-N	319.409	0.447	0	1	DCAF	
Cc1ccc(CN[C@@H]2CO[C@H](CNC(=O)NC(C)C)[C@@H]2O)cc1	2356468558	IAZCPULTWSXSJM-BZUAXINKSA-N	321.421	0.921	0	1	DCAF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccn3)[C@H]2O)c1	2356593313	GZBKNWRNMKTQLE-CWVYHPPDSA-N	316.361	0.402	0	1	DCAF	
COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)C=C[C@H]1OC	2356726075	WEUMJLIWMAXFKG-BZNIZROVSA-N	318.281	0.901	0	1	DCAF	
O=C1C[C@H]([C@H](O)[C@@]2(CO)CC(=O)c3c(O)cccc3O2)CO1	2356817441	DKZBSBHPZOTUCG-QXRSLXQMSA-N	308.286	0.013	0	1	DCAF	
Cc1c(Sc2cccc(F)c2)n(OCCO)c(=O)[nH]c1=O	98082384	SKBHFZFFQSGMON-UHFFFAOYSA-N	312.322	0.556	0	1	DCAF	
Cn1c(=O)c2c(nc3n2CCCCN3C2CCCC2)n(C)c1=O	95579467	ZGZDEIPGKCRDQM-UHFFFAOYSA-N	317.393	0.977	0	1	DCAF	
N[C@@H](Cc1ccc(O)cn1)C(=O)N[C@@H](C(=O)O)c1ccccc1	12939923	ZOTHKOWIVRGSGV-UONOGXRCSA-N	315.329	0.599	0	1	DCAF	
Cc1c(O)c2[nH]c(CN3N=C(Cl)CCC3=O)nc2n(C)c1=O	169718149	JQLCPMYVOHKEQO-UHFFFAOYSA-N	323.740	0.950	0	1	DCAF	
C[C@@H]1CCC(=O)[C@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1	13412733	PCSBVPMYIHSHPB-PRHODGIISA-N	322.313	0.869	0	1	DCAF	biogenic
O=C(C[C@@H]1CC[C@H]2NC[C@@H](O)COC[C@@H]2O1)Nc1ccccc1	95884997	HNHNYLHUAPMXTJ-QXSJWSMHSA-N	320.389	0.912	0	1	DCAF	
CC(C)(CO)[C@@H](O)C(=O)NCC(=O)NCC1CCCCC1	96917919	OOTUDJKKWJAPMH-ZDUSSCGKSA-N	300.399	0.179	0	1	DCAF	
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1NC(C)=O	14418985	XCDVOAZVARITEI-GWNLFYIMSA-N	323.345	0.338	0	1	DCAF	
CN1C(=O)C[C@H](c2ccc(NC(=O)/C=C\C(=O)O)cc2)C1=O	169316462	AZIVVLVVQCXDRV-JMEBYUIHSA-N	302.286	0.738	0	1	DCAF	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@H]1O	2356344433	JOHLBVHVVBAEGN-OTLHJRDOSA-N	316.394	0.630	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1nncs1	3905344	IVHYUQDKEMZHSK-KZVJFYERSA-N	319.346	0.424	0	1	DCAF	
CC(C)[C@@H](COC(=O)C1CCC1)NC(=O)[C@H](N)CC(=O)O	27652200	KKTKATASCDSSNX-GHMZBOCLSA-N	300.355	0.273	0	1	DCAF	
CN(C)CCNc1n[n+]([O-])c2ccc(OCC3CC3)cc2[n+]1[O-]	101106034	NDCFYWBTFYHJMF-UHFFFAOYSA-N	319.365	0.264	0	1	DCAF	
CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@]12C)[C@H](C)O	2356461041	SQOFOICCLANSLR-DLKVLKDVSA-N	313.394	0.063	0	1	DCAF	
CC1(C)C[C@@]2(O)C(=O)O[C@H]3O[C@@]45CCC[C@]46[C@@H](C[C@@H]1[C@@]326)OC5=O	28265669	RMDHWCAIYRBVNJ-SOVACIQZSA-N	320.341	0.901	0	1	DCAF	
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2ccc(C=O)cc2)[C@@H](O)[C@H]1O	85875824	YHVJUTOZYWQYSQ-ZDGSOLDXSA-N	310.302	0.276	0	1	DCAF	in-man
COC(=O)C[C@H]1CC[C@H](NC(=O)c2ccccc2)[C@H](CO)O1	95675748	FMDKDGDDTIJRQT-RDBSUJKOSA-N	307.346	0.888	0	1	DCAF	
C[C@@H]1Cc2nc3nc(O)nc(O)c3cc2[C@@H](C(=O)O)[C@@H]1C(=O)O	587561536	SXEJLGYGJCPDSN-AZHPSCLISA-N	319.273	0.497	0	1	DCAF	
Nc1ncnc2c1c(F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@]1(F)Cl	1772609290	CCEFGKITACBBBC-YRKGHMEHSA-N	320.683	0.308	0	1	DCAF	
CNC(=O)[C@@H](C1CC1)N1CCC[C@@H]1C(=O)NCc1cccnc1	2356290668	YRUNYTDCGBMAIJ-HUUCEWRRSA-N	316.405	0.687	0	1	DCAF	
COc1cc([C@@](N)(C(=O)O)C2CC2)ccc1P(=O)(O)O	27869382	ZXQPMWSUDIHUAK-GFCCVEGCSA-N	301.235	0.147	0	1	DCAF	
NCCN1C(=O)S/C(=C\[C@H](O)[C@@H](O)c2ccccc2)C1=O	45261403	SBAPVTULULLUNS-UFKCZRCXSA-N	308.359	0.619	0	1	DCAF	
C/C=C/CN1[C@@H]2C(=O)NC(=O)N(C)[C@H]2N[C@@H]1n1nc(C)cc1C	618013232	NMFPUVWGPLKDQY-XOWSLBJUSA-N	318.381	0.314	0	1	DCAF	
COC(=O)c1cccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c12	587970646	MAJBBXHOXPAJOZ-IUCAKERBSA-N	304.258	0.848	0	1	DCAF	
CO[C@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@]2(C)O	2356408425	FMTYPXZSCCHYRX-KQEXPCJTSA-N	314.378	0.082	0	1	DCAF	
CC(C)C[C@@H](NC(=O)CO)[C@@H]1Cc2cccc(O)c2C(=O)O1	2356716415	LXFNXENYQUUHMT-YPMHNXCESA-N	307.346	0.997	0	1	DCAF	
CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	60118369	RMMXLHZEVYNSJO-AHQMRGOHSA-N	316.394	0.496	0	1	DCAF	in-man
Cc1ccc(C(=O)N2CCn3c(nnc3C(=O)N(C)C)C2)cc1	74376662	FNEYHNABKVWHRN-UHFFFAOYSA-N	313.361	0.944	0	3	DCAF	
CCOC(=O)C[C@]1(c2cnccn2)c2nn(C)cc2CCN1C	963956609	ZBKFSBNRRAKSPX-INIZCTEOSA-N	315.377	0.895	0	1	DCAF	
O=C(O)CC[C@H](C[P@@](=O)(O)[C@H](O)c1ccncc1)C(=O)O	13470297	BHRSINMBKPFIII-SKDRFNHKSA-N	317.234	0.909	0	1	DCAF	
CO[C@@H]1[C@H](C)O[C@H](Oc2cccc3c2NC(=O)CC3)[C@@H](O)[C@H]1O	2356387123	IYMQKDCNKPOJCA-KFFKLXLCSA-N	323.345	0.432	0	1	DCAF	
C[C@@H]1[C@@H]2C[C@@H]([C@@H](S(=O)(=O)N3CCOCC3)C2=O)C1(C)C	6576714	CAGCIDMKRSNJDS-MPPDQPJWSA-N	301.408	0.898	0	1	DCAF	
OC[C@H]1N[C@@H](CSc2ccc3ccccc3c2)[C@@H](O)[C@@H]1O	6584529	XQBCTHXMTMCBOJ-QKPAOTATSA-N	305.399	0.986	0	1	DCAF	
C[C@H]1CCCC[C@@H]1OC(=O)CCNC(=O)[C@H](N)CC(=O)O	27636726	ZPPAXJNPZODVPN-AXFHLTTASA-N	300.355	0.417	0	1	DCAF	
CN1[C@H]2C[C@H]3C[C@H]1[C@@H](O3)[C@H]2OC(=O)[C@@](O)(CO)c1ccccc1	2356680163	XPSOWKZBQQGOCO-WWJWCPLUSA-N	319.357	0.022	0	1	DCAF	
CC[C@H](C)[C@H](N)C(=O)NCC(=O)N[C@@H](C(=O)O)[C@@H](C)CC	2356840369	MQFGXJNSUJTXDT-FSZOTQKASA-N	301.387	0.092	0	1	DCAF	
CN(C)CCN1C(=O)[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1=O	49088537	RDYIVCLBZFHEAK-GASCZTMLSA-N	301.390	0.665	0	1	DCAF	
[B]C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1c2ccsc2C(=O)[C@@H]1O	195491830	CAWMFZFMGZYNIS-LPEHRKFASA-N	320.179	0.755	0	1	DCAF	
Nc1nccnc1[C@@H]1CN(C(=O)COc2cccnc2)CCO1	299850358	AXVSOOLNJONHTF-LBPRGKRZSA-N	315.333	0.433	0	1	DCAF	
Cc1c(C(=O)CN2CCN(C)CC2)[n+](=O)c2ccccc2n1O	653829416	XRDIHDQEMFOPCZ-UHFFFAOYSA-N	317.369	0.532	0	1	DCAF	
COc1ccc(CCP(=O)(O)O)c(C[C@@H](N)C(=O)O)c1	13901610	ZAZCVHRBTJCDNG-LLVKDONJSA-N	303.251	0.370	0	1	DCAF	
C[C@@H](n1ncnn1)[C@](O)(Cn1cncn1)c1ccccc1F	16571	GPUCOQJQZXSNOT-ZWNOBZJWSA-N	303.301	0.553	0	1	DCAF	
COCC(=O)NC[C@@H]1OC[C@@H](NC2CCC(F)(F)CC2)[C@H]1O	2356287315	GSYSIOSTPDYEAI-NTZNESFSSA-N	322.352	0.045	0	1	DCAF	
COCCO/C(O)=C1\C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O	101489870	NOWNOJHZFOZYLG-OPYKRYAKSA-N	319.313	0.666	0	1	DCAF	
C[C@@H](C[P@](=O)(O)COCCCOP(=O)(O)O)C(=O)O	29234802	YDFQSQRVNWFZEQ-ZETCQYMHSA-N	320.171	0.451	0	1	DCAF	
COc1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc(OC)c1O	13373484	DNANDISVMCIALN-ZETCQYMHSA-N	313.262	0.067	0	1	DCAF	biogenic
Cc1nc[nH]c1CN1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1	96090756	PXMVKGNPOHUVJL-KGLIPLIRSA-N	300.366	0.598	0	1	DCAF	
CCOC(=O)N1CC(=O)N(Cc2ccc(OC)cc2)C[C@H](O)C1	299850585	BSFJZKYZMCOADZ-ZDUSSCGKSA-N	322.361	0.857	0	1	DCAF	
Cc1cc2c(cc1O)[C@@](C)(c1nn(C)cc1N)N[C@H](C(=O)O)C2	963521830	CJYLMTBMYCEIKW-LRDDRELGSA-N	316.361	0.879	0	1	DCAF	
Ic1nnn([C@H]2CN3CCC2CC3)n1	5465	KYFUTYWOYMZYPY-ZETCQYMHSA-N	305.123	0.544	0	1	DCAF	
CC[C@@H]1NC(=O)[C@H]2C[C@H](NC(=O)C3CCCCC3)CCN2C1=O	8198558	YAMFWSBFLNSAPP-HZSPNIEDSA-N	321.421	0.951	0	1	DCAF	biogenic
CCS(=O)(=O)NCCCc1nc2ccc(C(=N)N)cc2[nH]1	586944383	UQDDBANDDFFMEV-UHFFFAOYSA-N	309.395	0.719	0	1	DCAF	
COc1cc2c(cc1C(N)=O)[C@@]1(C=CN2)N[C@@H](C(=O)O)CS1	1857582928	QYIPJXXQVWUFIJ-YGRLFVJLSA-N	321.358	0.676	0	1	DCAF	
C[n+]1ccc(N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)cc1	27525443	SOSLTVKKLIDCOY-JFGNBEQYSA-O	308.383	0.439	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2ccccc2F)[C@H]1O)C1CC1	2356755389	HLKZOSXANHRZKJ-QLFBSQMISA-N	308.353	0.570	0	1	DCAF	
N[C@@H](Cn1c(=O)[nH]c(=O)c2c3c(sc21)CCCC3)C(=O)O	72105959	XUGDTWLLDWSJQZ-ZETCQYMHSA-N	309.347	0.042	0	1	DCAF	
CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@@H]2C)[C@H](O)[C@@H](C)[C@H]2C=C[C@H](O)[C@@]12C	82052232	QKWQUPORBRRPES-AAPUGJNHSA-N	324.373	0.660	0	1	DCAF	
CC(C)n1cnc2c(NC(=N)N)nc(OC[C@@H]3CCCN3)nc21	95586217	KGKVLKDXPJRNHF-VIFPVBQESA-N	318.385	0.843	0	1	DCAF	
CC1=C(c2ccc3nc([C@H](N)C4COC4)[nH]c3c2)NNC(=O)C1	587257208	YPHXDJUUJXAZBB-CQSZACIVSA-N	313.361	0.965	0	1	DCAF	
O=P(O)(O)C(N1CCc2ccccc2C1)P(=O)(O)O	13532363	SXOBPELJLPCFOO-UHFFFAOYSA-N	307.179	0.684	0	1	DCAF	
CNS(=O)(=O)NNS(=O)(=O)c1ccc2ccccc2c1	1628856	DSUUNLUKSHMDFN-UHFFFAOYSA-N	315.376	0.087	0	1	DCAF	
Nc1nc2nc(C(=O)NCc3ccc(F)cc3)cnc2c(=O)[nH]1	72182617	NKTJDXHVSJWCHN-UHFFFAOYSA-N	314.280	0.364	0	1	DCAF	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCC1CC1	95677390	MSNHHRRUCLPTHC-RRFJBIMHSA-N	324.421	0.728	0	1	DCAF	
O=C(C[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NCC1CC1	95677389	MSNHHRRUCLPTHC-ILXRZTDVSA-N	324.421	0.728	0	1	DCAF	
O=C(C[C@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NC1CCC1	95903592	XFXJILUOKJEPJR-ILXRZTDVSA-N	324.421	0.870	0	1	DCAF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cnncc2[nH]1	586946455	YIBHCGMFZCETIZ-UHFFFAOYSA-N	307.335	0.971	0	1	DCAF	
O=C1N[C@H](C(=O)NCCO[N+](=O)[O-])[C@@H](c2cccnc2)S1	29333762	QADHLWAQVDWCGD-DTWKUNHWSA-N	312.307	0.272	0	1	DCAF	
O=C(O)C[C@@H]1NC(=O)[C@@H]2Cc3c([nH]c4ccccc34)CN2C1=O	28654905	AILUZFVZEUQMEG-AAEUAGOBSA-N	313.313	0.394	0	1	DCAF	
COc1cc(O)c2c(c1O)[C@H](O)[C@@H]1C[C@](C)(O)[C@@H](O)C[C@@H]1C2=O	2356606331	LNMXRONIHUOFQM-LVXJYRACSA-N	324.329	0.474	0	1	DCAF	
O[C@@H]1[C@@H](CSc2ccc(Br)cc2)O[C@@H](O)[C@@H]1O	49021011	UOJULTDGRSNLRM-GWOFURMSSA-N	321.192	0.980	0	1	DCAF	
COC(=O)/N=c1/[nH]c2ccc(S(=O)(=O)NC(C)C)cc2[nH]1	84632083	UGCFJFKBWPTZEQ-UHFFFAOYSA-N	312.351	0.850	0	1	DCAF	
OC[C@@H](O)[C@@H](O)c1nc2ccc(Br)c(F)c2[nH]1	586893377	XNWUXIHBYXOVBL-HZGVNTEJSA-N	305.103	0.851	0	1	DCAF	
CCCCc1onc(OCP(=O)(O)O)c1C[C@@H](N)C(=O)O	13755622	YEJVFVVKWXCILV-MRVPVSSYSA-N	322.254	0.486	0	1	DCAF	
O=C1O[C@H]2C(O)=C(O)C=C3C(=O)O[C@H]4C(O)=C(O)C=C1C4=C32	2356861143	UFXQHRPPBSEKLH-VXGBXAGGSA-N	304.210	0.669	0	1	DCAF	
Cc1cn([C@@H]2C[S@](=O)c3ccccc3CO2)c(=O)[nH]c1=O	35875588	ZYDANCXZXVKFTP-LAJNKCICSA-N	306.343	0.682	0	1	DCAF	
CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O	3851725	SNCGLOFQGSWIHA-PWSUYJOCSA-N	301.364	0.586	0	1	DCAF	biogenic
CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@@H](C)[C@]34CCN5CCC[C@H]1[C@@]5(C3)[C@@]24O	95913394	GEUQIQIOEWRBOW-BEXPWVKBSA-N	321.417	0.924	0	1	DCAF	biogenic,in-vitro
CC(=O)N[C@H]1C=C[C@@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO	95906866	YUPASXVMZIVORB-HRCADAONSA-N	324.421	0.894	0	1	DCAF	
CN1CCN(CC2CC2)C(=O)c2cnc(N3CC[C@@H](O)C3)nc21	299849907	LEPRWNJLLLTBNL-GFCCVEGCSA-N	317.393	0.350	0	1	DCAF	
Nc1nnc(S[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1	217032290	QFFKFXFQLMNMIU-ZETCQYMHSA-N	323.164	0.934	0	1	DCAF	
CC1=CC[C@@H](C(C)(C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356463077	NZNWCYFBFHHMLM-JSLGZRHDSA-N	316.394	0.328	0	1	DCAF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](O)N(C[C@H]2O)[C@H]3C1)OCO5	4102387	ZSTPNQLNQBRLQF-GKSQQYPGSA-N	317.341	0.678	0	1	DCAF	biogenic
CC1(C)C(=O)N(CCS(=O)(=O)O)C(=O)C(C)(C)N1Cl	71341688	VNXKFPAHDYOGEJ-UHFFFAOYSA-N	312.775	0.256	0	1	DCAF	
CC(=O)N1C[C@@H]2[C@H](C1)C(=O)N(C)C21CCN(C(=O)C(C)C)CC1	96262268	NTCOQRRTUGGXNX-UONOGXRCSA-N	321.421	0.570	0	1	DCAF	
CNC[C@@H]1Oc2ccc(N)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95869350	DHRJVNDWYAIPBB-HSMVNMDESA-N	321.421	0.637	0	1	DCAF	
COC(=O)[C@@]1([C@@H](C)OC)C[C@H](C)[C@@](C)(OC(C)=O)C(=O)O1	238732553	LOSPKFCLBIRZGS-DZLLMUEISA-N	302.323	0.838	0	1	DCAF	
O=C1c2cc3c(cc2[C@@H]2[C@H](O)[C@@H](O)C=C4CCN1[C@H]42)OCO3	53314706	PZWUHTRPUMHLLE-BSLXNSKLSA-N	301.298	0.389	0	1	DCAF	
CCOc1ccc(-c2noc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2)cc1	61896374	XJHMFCUSZBPQOM-FDYHWXHSSA-N	322.317	0.289	0	3	DCAF	
CC(C)=CC[C@H](O)C(C)=CCO[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	2356534747	QBKWSKLQLMCHEU-VQJWOFKYSA-N	302.367	0.106	0	1	DCAF	
CCCCOC(=O)[C@@H](O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O	2356627181	ZJBCEOCLQVSOGP-DOMZBBRYSA-N	312.318	0.455	0	1	DCAF	
COc1ccc(CN2C[C@@H]2Cn2cc(C)c(=O)[nH]c2=O)cc1	66075634	QNRYIOOHCVQAIU-YJJYDOSJSA-N	301.346	0.738	0	1	DCAF	
CC(=O)[C@H](C)N(CCCC(=O)O[C@H](C)[C@@H](C)O)C(=O)[C@@H](C)O	2356807915	YHEZIMLIWCAYPP-WKSBVSIWSA-N	317.382	0.266	0	1	DCAF	
Nc1nc2nc(C(=O)NCc3cccs3)cnc2c(=O)[nH]1	84739415	XGQSZNPNBKQIIU-UHFFFAOYSA-N	302.319	0.287	0	1	DCAF	
COC(=O)CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O	40875072	VIZZQURNERFDTJ-DJLDLDEBSA-N	307.310	0.010	0	1	DCAF	
CC[C@H](CO)NC(=O)c1ccccc1C(=O)N[C@H](CC)CO	84564511	IBSGUGQKWUGEIY-VXGBXAGGSA-N	308.378	0.688	0	1	DCAF	
O=C1CNC[C@@H]2[C@H](c3ccc(Br)cc3)[C@@H](CO)N12	95795171	CPZPDKPINUWRBY-WZRBSPASSA-N	311.179	0.708	0	1	DCAF	
CC(=O)OCC1=C2[C@@H](O)C[C@]3(C)[C@H](C(C)=CC[C@H]3O)[C@H]2OC1=O	238758423	YLZRFDXWFCVDAG-FDCPPYJTSA-N	322.357	0.870	0	1	DCAF	
CCN1N[C@H](C)[C@H]2NC(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21	618011914	BLOYOPSDWPDBAG-OASPWFOLSA-N	306.341	0.843	0	1	DCAF	
CCOC(=O)c1cnc(Oc2ccc3c(c2)B(O)OC3)cn1	473132717	VAVJBOROHCWORT-UHFFFAOYSA-N	300.079	0.663	0	1	DCAF	
CCSCC(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O	2356707183	JIUPEEBXRLZXHN-MRTMQBJTSA-N	318.420	0.371	0	1	DCAF	
COc1ccc(/C=C\C(=O)O[C@H]2[C@@H](O)O[C@@H](C)[C@H](O)[C@H]2O)cc1	238778033	RUVCBEISUXQMPA-DNOYFGJJSA-N	324.329	0.079	0	1	DCAF	
CN(C)S(=O)(=O)CCc1nc2ccc([C@@H](N)N=O)cc2[nH]1	586931841	LXKKXQPALADLKZ-LBPRGKRZSA-N	311.367	0.721	0	1	DCAF	
O=C1N=c2ccc(C(=O)O)cc2=C1NNc1ccccc1Cl	200776491	YNVDADLAJUCCFL-UHFFFAOYSA-N	315.716	0.923	0	1	DCAF	
CCNc1nc(O)n(O)c(=O)c1C(=O)NCc1ccc(F)cc1	1857604486	NZVLXDCDEXMPNK-UHFFFAOYSA-N	322.296	0.687	0	1	DCAF	
CN1C(=O)[C@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1	2356578581	WZPIYCQCEDMSNH-OVWQWFNUSA-N	313.353	0.809	0	1	DCAF	
COCCNC(=O)[C@@H]1O[C@@H](CCN2CCCCC2)CC[C@H]1O	2356865307	WBBWIJFLLUGOFV-RBSFLKMASA-N	314.426	0.534	0	1	DCAF	
COC(=O)CNC(=O)[C@@H]1CC[C@@H]1NC(=O)OCc1ccccc1	40859909	JYTCQIJBDNOOAQ-OLZOCXBDSA-N	320.345	0.981	0	1	DCAF	
Cc1cc(=O)oc2cc(C(=O)NC(=O)[C@@H](N)CC(=O)O)ccc12	45484272	LAAROFHJSKKERB-JTQLQIEISA-N	318.285	0.160	0	1	DCAF	
CC1(C)OC[C@@H]2O[C@@]3([C@H](O)CCO)OC(C)(C)O[C@@H]3[C@@H]2O1	5963780	LMYGIECOUAXPCD-QDWKJQELSA-N	304.339	0.128	0	1	DCAF	
Cc1cc(=O)c2c(O)cc3c(c2o1)C(=O)[C@@H]1[C@@H](O)NCC[C@H]1O3	2356456938	XGVNCYYOVHYTII-HDIHMHJESA-N	317.297	0.679	0	1	DCAF	
CC(C)C(=O)N1C[C@H]2COCCN2C2(C1)CN(C1CCC1)C2	2356288761	KJQKWVMAQLUENY-HNNXBMFYSA-N	307.438	0.792	0	1	DCAF	
Cc1cccc(OCC2(CNC(=O)C3CC3)C[C@@H](O)[C@H](O)C2)n1	2356301686	WEQGWKMAQRZTTR-ZIAGYGMSSA-N	320.389	0.797	0	1	DCAF	
C[C@](O)(CO)[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1	13360009	LQPXBFCRRISWAQ-DOMZBBRYSA-N	308.286	0.038	0	1	DCAF	biogenic
Cn1cncc1CN1C[C@@H]2OCCN(c3ncccn3)[C@@H]2C1	96081773	WRSBGIOTVOHVEK-KGLIPLIRSA-N	300.366	0.300	0	1	DCAF	
CC(=O)N[C@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@H]1CO	95906868	YUPASXVMZIVORB-PMPSAXMXSA-N	324.421	0.894	0	1	DCAF	
CCOC(=O)[C@H](C(C)=O)c1cc2c(O)nc(O)nc2nc1C	587559247	GSNFTDAHCALADK-SNVBAGLBSA-N	305.290	0.980	0	1	DCAF	
COc1cc(OC)c2[nH]c([C@@H](N)CP(=O)(O)O)nc2c1	586923354	RZCOSRXZTLNENW-ZETCQYMHSA-N	301.239	0.758	0	1	DCAF	
CN(C)C(=O)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1	587971086	SFMABAZVIDCCQW-RTCCRHLQSA-N	317.301	0.764	0	1	DCAF	
CCCn1cnc(NC(=O)NC[C@H]2CCS(=O)(=O)C2)n1	19299953	UYJFGUUYBFHWLY-SECBINFHSA-N	301.372	0.244	0	1	DCAF	
COC(=O)[C@@H]1C[C@H](C(=O)O)O[C@H]1[C@H](CC(C)C)NC(C)=O	5962783	MUJPWSPVNZGJOW-WRWGMCAJSA-N	301.339	0.569	0	1	DCAF	in-vivo
NCc1cc(=O)c2cc(C(=O)NCCn3cncn3)ccc2o1	1857579770	XQTGCMRQBWUKNN-UHFFFAOYSA-N	313.317	0.273	0	1	DCAF	
CC(C)NC(=O)NC[C@@H]1OC[C@@H](NCc2cccs2)[C@H]1O	2356287380	HXEUIDPLOPBEGC-FRRDWIJNSA-N	313.423	0.674	0	1	DCAF	
COc1ccc(C(=O)NN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](O4)[C@@H]3C2=O)cc1	36123549	NVTXREHUIIOIME-FNFFVJSTSA-N	314.297	0.278	0	1	DCAF	
CCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12	82148889	KXLDWUJWFIZREZ-KNJXUWEQSA-N	310.329	0.555	0	1	DCAF	
O=S1(=O)c2ccc(N3CCC[C@@H]3CO)cc2O[C@H]2CCN1C2	96019213	WOSKILJGTHIXLB-OLZOCXBDSA-N	324.402	0.803	0	3	DCAF	
NS(=O)(=O)c1ccccc1NS(=O)(=O)C(F)(F)F	13835276	MODXXZIRKIEXEL-UHFFFAOYSA-N	304.271	0.596	0	1	DCAF	
C[C@@H]1C(=O)OC[C@@H]2CCN3CC[C@@H](OC(=O)[C@@H](C)[C@@]1(C)O)[C@@H]23	14947418	HUXORIJETCKEAL-OWTPDKHXSA-N	311.378	0.572	0	1	DCAF	
O=C(O)[C@@H](Cn1cnc2cc(F)c(F)cc21)P(=O)(O)O	1857607026	XWMOZTADYNUFHE-SECBINFHSA-N	306.161	0.945	0	1	DCAF	
CCC(CC)C(=O)N[C@@H]1CO[C@@H]2[C@H](OCC(=O)OC)CO[C@@H]21	2356821769	GEOXIMOFAAGLKL-HBJVGIJOSA-N	315.366	0.263	0	1	DCAF	
NC(=O)[C@H](Cc1ccccc1)N1CC[C@@H]2CNCC[C@@H]2CC1=O	2356871410	YALRUAHYQCXLGN-OAGGEKHMSA-N	315.417	0.931	0	1	DCAF	
COC(=O)[C@H]1C(=O)c2sc(Cl)cc2S(=O)(=O)N1C	137931671	DLDBLQWCKGFIGK-ZCFIWIBFSA-N	309.752	0.760	0	1	DCAF	
COCCNC(=O)[C@H]1C[C@H]2CCN(c3nncs3)C[C@@H]2O1	299842942	KPPPEUMTIQORIM-MXWKQRLJSA-N	312.395	0.285	0	1	DCAF	
C/C=C(/C)C(=O)O[C@@H]1C[C@]2(C)O[C@]3(CC2=O)C(CO)=C[C@@H](O)[C@H]13	685935914	CTKLVKWVJNHUGO-VWDRNGGGSA-N	322.357	0.664	0	1	DCAF	biogenic,in-vitro
CC(C)n1cnc2c1N=CN1C2=N[C@](C)(C(=O)O)[C@@H](O)[C@@]1(C)O	169332448	NKCMUGLWQMBLSA-KWCYVHTRSA-N	321.337	0.112	0	1	DCAF	
CS(=O)(=O)c1ccc(CC(=O)N2C[C@@H]3CNC[C@@H](C3)C2)cc1	103257346	ONUIQQOLPBYGGM-OKILXGFUSA-N	322.430	0.701	0	1	DCAF	
CC(C)C(=O)NCCNC[C@@H](O)COc1cc(O)cc(O)c1	26961589	PQOTUJTVLACWIH-CYBMUJFWSA-N	312.366	0.199	0	1	DCAF	
C[C@@H]1CCC(=O)[C@@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1	13412739	PCSBVPMYIHSHPB-PELKAZGASA-N	322.313	0.869	0	1	DCAF	biogenic
CCCc1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O	84587008	UUCKGJOFHFQXPB-VULZFCBJSA-N	322.368	0.396	0	1	DCAF	
COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)cc1	238757067	DAEQWCVOWRLLNI-SASQGJOPSA-N	324.329	0.079	0	1	DCAF	
Cc1c(Br)cnc2[nH]c([C@H](O)[C@H](O)C(=O)O)nc12	586887740	IZKPPWVSDPJJPG-RQJHMYQMSA-N	316.111	0.508	0	1	DCAF	
Nc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	169361257	OYWPHBXBTYXLIT-PMXAPFLYSA-N	323.352	0.967	0	1	DCAF	
CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H]([C@@H](C)O)[C@H]2C1	26663209	PRPNUZWHFGSGRV-GOWMMUNJSA-N	312.347	0.235	0	1	DCAF	
CCS(=O)(=O)NN(C)S(=O)(=O)c1ccc(Cl)cc1	26263086	DMOPKAXMWMNQGX-UHFFFAOYSA-N	312.800	0.815	0	1	DCAF	
CCOC(=O)c1cn[nH]c1NC(=O)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O	71332798	LNDDPQQQGMRVJK-RGOKHQFPSA-N	323.305	0.403	0	1	DCAF	
COCCn1c(=O)c(NCc2ccoc2)c2n(c1=O)CCN2	82204437	GOVOVJZQHRUPQF-UHFFFAOYSA-N	306.322	0.287	0	1	DCAF	
CNC(=O)[C@@H]1C[C@@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587236799	ZXTXPMBPGFIFRC-VHSXEESVSA-N	322.390	0.663	0	1	DCAF	
CC(=O)NC[C@H]1CN(c2ccc(-n3cnnn3)c(F)c2)C(=O)O1	28020750	AUZTWHZPRDVBSL-JTQLQIEISA-N	320.284	0.263	0	1	DCAF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@H](CO)S2)cc1/C=C/Cl	27870641	XMGVDZBJLKYMNE-UDGIAEMFSA-N	304.755	0.103	0	1	DCAF	
COC(=O)Cn1c(=O)c(NCCC(C)C)c2n(c1=O)[C@H](C)CN2	82212079	ASEFXKBIEGDBML-SNVBAGLBSA-N	324.381	0.628	0	1	DCAF	
CC[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O	238756372	JEACDFMOGUTDGW-LQLLHXFESA-N	313.394	0.063	0	1	DCAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)N[C@@H]21	95880635	NGDKMGOPWZYXIZ-GPCIZUFUSA-N	317.389	0.221	0	1	DCAF	
Cc1nc(O)c(C(N)=O)cc1-c1ccc2c(O)nc(O)nc2n1	587555509	PUYVORQSCOUWQJ-UHFFFAOYSA-N	313.273	0.611	0	1	DCAF	
COC(=O)c1ccc2nc(CCS(=O)(=O)N(C)C)[nH]c2n1	586931607	GPUJYJNQKQNULJ-UHFFFAOYSA-N	312.351	0.178	0	1	DCAF	
O=c1[nH]c(N2CCC(CCO)CC2)c(Br)c(=O)[nH]1	14972662	PNUYRSUEKBRISA-UHFFFAOYSA-N	318.171	0.425	0	1	DCAF	
CS(=O)(=O)c1nccc(Cc2n[nH]c(=O)c3c2CCCC3)n1	167563084	NULPTNGVMRGBKN-UHFFFAOYSA-N	320.374	0.433	0	1	DCAF	
CC(C)(C)[N@]1C[C@@H]1CNC(=O)C(=O)NC[C@H]1C[N@]1C(C)(C)C	1857623966	NCZAFBKFSHVMFZ-HKKFXGGESA-N	310.442	0.184	0	1	DCAF	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N(CC(C)C)CC(C)C	423282	OSPJFPBAVCVPQF-UHFFFAOYSA-N	317.411	0.674	0	3	DCAF	
CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](N)CC(=O)O	27653471	RYFJLYWUQBXANM-QWHCGFSZSA-N	308.334	0.079	0	1	DCAF	
O=C(NCc1ccc(Cl)cc1)[C@H](CCO)N1CCNCC1	66104206	KLUJDBKZZHZQHH-AWEZNQCLSA-N	311.813	0.612	0	1	DCAF	
C[C@H](NC(=O)[C@H](CCCCN)NCc1ccccc1)C(=O)O	72106394	WROHEEWGHOBBCT-JSGCOSHPSA-N	307.394	0.863	0	1	DCAF	
CO[C@H](C)[C@@](O)(C(=O)OCC1=CCN2CCC[C@H]12)C(C)(C)O	15211046	AKQZEFRALAUBFS-AXAPSJFSSA-N	313.394	0.471	0	1	DCAF	biogenic
COc1cc(O)c2c(c1)[C@H](O)[C@@H]1C[C@](C)(O)[C@H](O)C[C@H]1C2=O	84615970	GYPNJHLHXZTDFI-YRRGMINMSA-N	308.330	0.769	0	1	DCAF	
CN(Cc1nc2ncc[nH]c-2n1)S(=O)(=O)c1cccnc1	586928752	JOCLNHQIHRPIHT-UHFFFAOYSA-N	304.335	0.520	0	1	DCAF	
CCC(CC)O[C@@H]1C=C(S(=O)(=O)O)C[C@H](N)[C@H]1NC(C)=O	1857542395	XBUAUZQWOWBTHV-YNEHKIRRSA-N	320.411	0.568	0	1	DCAF	
CCCS(=O)(=O)N1C[C@@H]2C[C@H](C(=O)N3CCCC3)[C@H](C1)O2	1857585212	DTGAJUUYZKOHDA-AVGNSLFASA-N	316.423	0.438	0	1	DCAF	
CO[C@@H]1CO[C@@H]2[C@H](NC(=S)NC3CCCCC3)CO[C@@H]12	2356850104	PODBCUQSZPUNKP-LPWJVIDDSA-N	300.424	0.964	0	1	DCAF	
N=c1[nH]c2nc(CNC(=O)c3cscn3)nc-2c(Cl)[nH]1	587027307	ATCRQVHJMPAAQU-UHFFFAOYSA-N	309.742	0.757	0	1	DCAF	
CNS(=O)(=O)c1cc(-c2nc3c(O)nccc3[nH]2)n(C)c1	586946749	FQRSSSKPAMGGEV-UHFFFAOYSA-N	307.335	0.577	0	1	DCAF	
C[C@H](O)CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C	13652412	LHZJKZSPWBSTPX-NSHDSACASA-N	308.382	0.765	0	1	DCAF	
C[C@@H](O)[C@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O	100388401	XIMIJWQTRCZZSH-OQPBUACISA-N	305.334	0.820	0	1	DCAF	endogenous,in-vitro
CO[C@]1(C)C[C@H](O)[C@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@@H](O)[C@@]2(C)O	103212873	FMTYPXZSCCHYRX-XGUVNBKBSA-N	314.378	0.082	0	1	DCAF	
CNS(=O)(=O)c1ccc(Cl)cc1[C@H]1NC(=O)NC1=O	28225995	SYSPLNWTPXYAMV-MRVPVSSYSA-N	303.727	0.129	0	1	DCAF	
O[C@@H]1[C@@H](NCc2cccc(F)c2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356646669	LQJIXCGDTZJYEN-JKJDWNRSSA-N	319.336	0.838	0	1	DCAF	
Nc1nc(N)c(-c2ccc(Cl)cc2)c([C@H](O)[C@H](O)CO)n1	28648542	ZKJHTTIOFWOKOG-LDYMZIIASA-N	310.741	0.348	0	1	DCAF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@@]3(O)[C@H]1C5	147847994	UQCNKQCJZOAFTQ-BASLNEPJSA-N	301.342	0.745	0	1	DCAF	in-vitro
N[C@H](CCc1nc2ccccc2n1CP(=O)(O)O)C(=O)O	13862694	MMJXNJCKUQRUHZ-MRVPVSSYSA-N	313.250	0.516	0	1	DCAF	
O=C(OCC1=C[C@H](O)[C@@H]2C=CO[C@H](O)[C@@H]12)c1ccc(O)cc1	2356347896	QMHVGYQLMPZGGP-YXWQFLTLSA-N	304.298	0.945	0	1	DCAF	
N=C(N)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1	27522441	YEPGOWBOQMXOGN-UHFFFAOYSA-N	319.390	0.435	0	1	DCAF	
CCOC[C@H]1O[C@@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)C[C@@H]1O	28771709	YUONEWZALBQEAM-DJLDLDEBSA-N	324.255	0.240	0	1	DCAF	
Cc1cc(Cl)cc([C@@H]2NC(=O)NC2=O)c1S(C)(=O)=O	28224232	NSBYJYVDSPDBRI-QMMMGPOBSA-N	302.739	0.932	0	1	DCAF	
COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)CC[C@@H]1O	2356677917	ZABNGICOOSPAKV-BONVTDFDSA-N	306.270	0.166	0	1	DCAF	
CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccc3c(c2)OCO3)NC1=O	2356713586	MQZBOPQIPCOUQH-VXGBXAGGSA-N	304.346	0.987	0	1	DCAF	
Nc1nc2c(ncn2CCCCCCP(=O)(O)O)c(=O)[nH]1	82150634	CULYTKHWSUTBGY-UHFFFAOYSA-N	315.270	0.440	0	1	DCAF	in-vitro
O=C1CN2C(=NN1)COc1ccc(N[C@@H]3CCCNC3)cc12	299835187	LXFWLPJPROSWSU-LLVKDONJSA-N	301.350	0.493	0	1	DCAF	
Cc1c(O)c(=O)ccn1CCCNCCCCNCCCN	13530395	AGWMHJAKUAQQIP-UHFFFAOYSA-N	310.442	0.561	0	1	DCAF	
COc1cc(-c2nc3c(N)nc(N)nc3[nH]2)cc(OC)c1O	5888631	TWOVCAQBEASXFN-UHFFFAOYSA-N	302.294	0.907	0	1	DCAF	
O=C1[C@H]2NCC[C@H]3[C@H]4CCCC[C@H]4N[C@H]([C@H]23)[C@H]2[C@@H](O)CCN[C@@H]12	2356338492	YTANCQCPVRTOFW-GAXVXPCYSA-N	319.449	0.033	0	1	DCAF	
O=C(CNC(=O)c1cc2ccccc2s1)N[C@H]1COCC1=O	26147180	GDNXFYJYVVWEAK-JTQLQIEISA-N	318.354	0.715	0	1	DCAF	
O=C1C[C@H](CO)[C@H]([C@]2(CO)CC(=O)c3c(O)cccc3O2)O1	2356845589	OGMRIRZMHVEYTP-KBOAJJQZSA-N	308.286	0.013	0	1	DCAF	
CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2cccn2C)[C@@H]1O	2356866560	VNYOVBWCJZAAMT-OWYFMNJBSA-N	309.410	0.310	0	1	DCAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCC1CC1	95904314	MQVWIFZUWSBIEA-IHRRRGAJSA-N	308.378	0.113	0	1	DCAF	
COC(CNC(=O)[C@@H]1C(=O)c2cccc3c2N(CC3)C1=O)OC	957743300	ZFRLQCZUNBHUKT-LBPRGKRZSA-N	318.329	0.123	0	1	DCAF	
CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@]3([C@@H](O)CCO)OC[C@H]2O1	5925017	NQRQVLKEFOWEFJ-SEKJGCFDSA-N	304.339	0.128	0	1	DCAF	
O=C(NCCCN1CCOCC1)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O	13116579	FIWQFRKYOLVSGR-ZOBORPQBSA-N	308.378	0.348	0	1	DCAF	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N[C@H]1CCCC[C@H]1C	423288	XOUJOOZSRBQHQQ-APPZFPTMSA-N	301.368	0.229	0	1	DCAF	
CC[C@H](C(=O)O)[C@@H]1O[C@@H]2OC=C(C(=O)OC)[C@@H]3C=C[C@]1(O)[C@H]23	2356429808	ILVQHXXGELZSSA-ZZZRNTPMSA-N	310.302	0.443	0	1	DCAF	
CCc1cc(N[C@H]2CCN(C)C2=O)nc(N2CCOCC2)n1	55227637	XASYBYITWOGNEB-LBPRGKRZSA-N	305.382	0.518	0	1	DCAF	
Cc1nc(-c2ccccc2)ncc1CN1C[C@H](O)[C@H](O)[C@H]1CO	40933932	CAZZFDHLJPFUFB-OWCLPIDISA-N	315.373	0.350	0	1	DCAF	
Cc1cccc(CN2CCO[C@](C)(C(=O)N3CCOCC3)C2)n1	299851021	UGYDYEYZEKPFLS-KRWDZBQOSA-N	319.405	0.840	0	1	DCAF	
CC(=O)N1CCN(CC(N)=O)C[C@@H](COc2ccccc2)C1	299851142	ZPUQGBPZBNXFCZ-CQSZACIVSA-N	305.378	0.331	0	1	DCAF	
OC[C@H](O)[C@H](O)c1nc2cc(Br)c(F)c(F)c2[nH]1	586892075	SAZCZXRFICDNAV-CDUCUWFYSA-N	323.093	0.990	0	1	DCAF	
NC[C@H]1OB(O)c2c(OCCF)ccc(Br)c21	1772586685	BCVHPEXFEDFAAC-MRVPVSSYSA-N	303.924	0.515	0	1	DCAF	
Cn1c(=O)c2c(nc(/C=C/c3cccc(N)c3)n2C)n(C)c1=O	13826945	ZEWLAZAHXZVMMY-BQYQJAHWSA-N	311.345	0.723	0	1	DCAF	
COC(=O)[C@@H]1c2c(oc3cc(CO)cc(O)c3c2=O)CC[C@@H]1O	2356388642	MKTAQUYGAHEXED-SDBXPKJASA-N	320.297	0.555	0	1	DCAF	
COc1cc(O)c2c(c1O)[C@H](O)[C@H]1C[C@](C)(O)[C@H](O)C[C@@H]1C2=O	58591608	LNMXRONIHUOFQM-HVRKRCABSA-N	324.329	0.474	0	1	DCAF	
CC(C)NC(=O)NCC1(COc2cccnc2)C[C@@H](O)[C@H](O)C1	2356300286	GZLPOXNXSCUAGI-ZIAGYGMSSA-N	323.393	0.670	0	1	DCAF	
CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccn2)[C@@H]1O	2356859263	SSRXNARUSMKOPG-YXMSTPNBSA-N	307.394	0.366	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@@H]([C@H]1NNC(=S)N1)CC2=O	587491215	KSJZBWCOTBESGB-DGCLKSJQSA-N	307.375	0.987	0	1	DCAF	
Cc1ncc(COP(=O)(O)O)c(CNCCCCN)c1O	16052386	MXDZELCJRJAUEI-UHFFFAOYSA-N	319.298	0.533	0	1	DCAF	in-vitro
CC(C)(C)[N@]1C[C@@H]1CNC(=O)C(=O)NC[C@@H]1C[N@]1C(C)(C)C	1857623968	NCZAFBKFSHVMFZ-SRRICDNISA-N	310.442	0.184	0	1	DCAF	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)NCc1ccco1	224705	PYRCTAGCSFARAJ-DHPDLVEQSA-N	300.314	0.703	0	1	DCAF	
O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)N1CCCCC1	3905694	RDMAQNZCDUKLGY-CRWXNKLISA-N	317.389	0.989	0	1	DCAF	
N[C@@H](CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)=C(O)O	100386641	SCAODUGVDMRRCV-JTQLQIEISA-N	310.306	0.528	0	1	DCAF	endogenous,in-vitro
O=C(NCCNC[C@@H](O)COc1ccccc1O)[C@@H]1CCCO1	29217037	MPXWTTVUPNMBID-DOMZBBRYSA-N	324.377	0.017	0	1	DCAF	
NC(=O)c1c(N)n(COCc2ccccc2)c2ncnc(N)c12	27094580	NSIGHMDGLGLPQF-UHFFFAOYSA-N	312.333	0.869	0	1	DCAF	
N[C@H](C(=O)N1C[C@H]2C[C@H]2C1)C12CC3C[C@](O)(C1)C[C@@](O)(C3)C2	28824963	RDJSDNOYNNHIBP-JTTVBXQVSA-N	306.406	0.238	0	1	DCAF	
COC(=O)Cc1nc(N)c2nnn(C[C@H]3CCCCO3)c2n1	84705019	WRPUOQHEYNJZDF-MRVPVSSYSA-N	306.326	0.088	0	1	DCAF	
CC(=O)Nc1cc2cnc(NCCN(C)C)cc2n(C)c1=O	653916085	XVJOBEPRJCRDQR-UHFFFAOYSA-N	303.366	0.865	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@@](CO)(C[C@@H](O)CO)CC2=O	587491927	XMBUWPAUXXSUBL-HWPZZCPQSA-N	310.346	0.784	0	1	DCAF	
CN(C)S(=O)(=O)CCc1nc2cc3c(cc2[nH]1)OCCO3	586931898	PCMYZLWMGYLHCE-UHFFFAOYSA-N	311.363	0.768	0	1	DCAF	
COC(=O)c1ccc2nc([C@@H](N)CCCNC(N)=O)[nH]c2c1	587260163	RXFDYBNHLPKEJD-VIFPVBQESA-N	305.338	0.798	0	1	DCAF	
COc1ccc2c(c1)[C@]1(C[C@H](O)[C@@H](CO)O[C@@H]1O)N[C@@H]1CC[C@@H]21	962995252	MPSYZBNIGCMQDH-JOWCLZMLSA-N	321.373	0.200	0	1	DCAF	
O=c1cnc2cnc(N3CCOCC3)nc2n1C[C@H]1CCCO1	4238326	PQXIGLSKDYHZIC-LLVKDONJSA-N	317.349	0.202	0	1	DCAF	
O=C(CCc1ccccc1)NN1C(=O)[C@@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O	101161391	ZMAIAPDASAPKTK-NZBPQXDJSA-N	312.325	0.589	0	1	DCAF	
O=[P@]1(O)OC[C@H]2O[C@H](n3nnc4ccccc43)[C@H](O)[C@@H]2O1	27519793	HCHQPDVYSBFMNE-DBIOUOCHSA-N	313.206	0.205	0	1	DCAF	
O=C(O)[C@@H]1NC[C@@H]2CCc3cc4c(O)nc(O)nc4nc3[C@@H]21	587555460	OBALYMQQTHHXBL-SKWCMTHISA-N	302.290	0.138	0	1	DCAF	
O=C(NCc1ccccn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1	169304732	RBRCNVOUYNRGOA-KBPBESRZSA-N	302.378	0.441	0	3	DCAF	
C=CC(=O)N1CC[C@@H]2OCCN(c3ncnc4[nH]ccc34)[C@@H]2C1	1857773001	DWXSRXYQVVRTMV-OLZOCXBDSA-N	313.361	0.950	0	1	DCAF	
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@@]31[C@@H](O)N(C)CC2	2356782436	FDOLQMMDYXRCEY-ZPUIDXCVSA-N	303.358	0.821	0	1	DCAF	
COC(=O)[C@@H]1CN(C(=O)c2ccc(OC)cc2)CCN1C(C)=O	3838692	MLSGJTUNEUAXEO-AWEZNQCLSA-N	320.345	0.541	0	1	DCAF	biogenic
C[C@]12CC[C@@H](O)[C@]3(C)C(=O)O[C@@H]([C@@H]13)[C@H]1O[C@]13COC(=O)C=C23	49088343	FPHTXVPKBSQQAM-KPZYOALASA-N	306.314	0.330	0	1	DCAF	
N[C@H](Cc1ccc2c(c1)[C@H](C(=O)O)C[C@H](C(=O)O)N2)C(=O)O	85588173	QBBGWMASRQJPHL-FXPVBKGRSA-N	308.290	0.078	0	1	DCAF	in-vitro
O=c1c(NCC2CC2)c2n(c(=O)n1Cc1ccncc1)CCN2	82204679	KTMYYKJJMNZPFS-UHFFFAOYSA-N	313.361	0.701	0	1	DCAF	
CN1C[C@H](C(=O)N(C)C)[C@@]2(CCc3ccccc3C(=O)N2)C1	19587067	PVYVZMLBQPEDLW-RHSMWYFYSA-N	301.390	0.751	0	1	DCAF	
O=C(NCCNC[C@@H](O)COc1ccccc1)C(F)(F)F	28263036	GNIKGZOUAVMRSQ-SNVBAGLBSA-N	306.284	0.694	0	1	DCAF	
CC(=O)O[C@H]1C[C@H](CCO)O[C@@]2(C1)C[C@@](C)(O)C[C@@H](CO)O2	26167108	LJPNLWMMYKQGBD-YYFQZIEXSA-N	318.366	0.098	0	1	DCAF	
Nc1ncnc2c1ncn2C[C@H](O)C(=O)OCc1ccco1	26722500	XUCHBDRFEGIJSA-VIFPVBQESA-N	303.278	0.106	0	1	DCAF	
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Cl)c2c(N)ncnc21	82149107	LYLQAKNHVXRYJM-YUTYNTIBSA-N	316.720	0.646	0	1	DCAF	
Cc1nn(CNCc2ccco2)c(=O)n1CCCn1ccnc1	103171777	LOLUBKWTKFUGQO-UHFFFAOYSA-N	316.365	0.980	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccncc1	169355069	RGTBYNJLXMRUQN-IZMFDJJNSA-N	309.325	0.780	0	1	DCAF	
C[C@H]1COc2cccc(N3CCN(C)CC3)c2S(=O)(=O)N1	96020877	NUCQIFIHTSDYJT-NSHDSACASA-N	311.407	0.498	0	3	DCAF	
NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cc(O)cc(O)c1	3590576	YRUPFXOYFDKGAN-UHFFFAOYSA-N	312.281	0.926	0	1	DCAF	
O[C@@H]1[C@@H](NCc2cccs2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356446870	IDUKSPLZDXRYDI-ITGHMWBKSA-N	307.375	0.760	0	1	DCAF	
O=C(O)[C@H]1CN(Cc2ccccc2CP(=O)(O)O)CCN1	22934021	RJZGZYKOSAHEEF-GFCCVEGCSA-N	314.278	0.223	0	1	DCAF	
CCC(C)=COc1ccc(C[C@@H]2NC(=O)[C@@H](CO)NC2=O)cc1	2356487732	JSUUDYDMJBXBJC-LSDHHAIUSA-N	318.373	0.897	0	1	DCAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](O)C3)nc21	29327152	XRTCYIQHFYKXKE-MRVPVSSYSA-N	321.308	0.825	0	1	DCAF	
O=C1C[C@H]([C@H](O)[C@]2(CO)CC(=O)c3c(O)cccc3O2)CO1	2356817443	DKZBSBHPZOTUCG-UFTIBIJLSA-N	308.286	0.013	0	1	DCAF	
CO[C@H](C)[C@](O)(C(=O)OCC1=CCN2CCC[C@@H]12)C(C)(C)O	238755493	AKQZEFRALAUBFS-FFSVYQOJSA-N	313.394	0.471	0	1	DCAF	
CO[C@H]1C=C[C@@]23c4cc5c(cc4[C@H](O)N(C[C@H]2O)[C@H]3C1)OCO5	15266253	ZSTPNQLNQBRLQF-QSZRTONLSA-N	317.341	0.678	0	1	DCAF	
CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NC(C)C)O[C@H]2[C@H]1O	2356290205	LVZKNIZJJXWBNN-RKEKIRQTSA-N	300.399	0.185	0	1	DCAF	
OC[C@H]1O[C@@H](c2cccc(-c3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	33981340	UQBOAFNWHZLIFA-SFFUCWETSA-N	316.353	0.869	0	1	DCAF	
O=C1N[C@H](Cn2nnc3ccccc3c2=O)N[C@@H]2CCCC[C@H]12	215800258	FXWPNCDFSBYDBY-ZKYQVNSYSA-N	313.361	0.396	0	1	DCAF	
N[C@@H](CC[P@@](=O)(O)Cc1cccc(C(=O)O)c1)C(=O)O	143767424	CPJHHSICPSOAAB-JTQLQIEISA-N	301.235	0.957	0	1	DCAF	
N[C@H](Cc1cscn1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587029175	JQTJTQNYKKOHCF-SECBINFHSA-N	323.403	0.909	0	1	DCAF	
O=C(O)CCCC(=O)Nc1ccc2c(c1)C(=O)C(=O)NC2=O	13683267	NQOZIQMUUGZUIG-UHFFFAOYSA-N	304.258	0.333	0	1	DCAF	
COC(=O)C[C@H]1C=C[C@H](NC(=O)c2cccc(F)c2)[C@@H](CO)O1	169304237	UXLMIYMJGKOVCW-HZSPNIEDSA-N	323.320	0.803	0	3	DCAF	
CSc1ccc(-c2nc(C(=O)NC(=N)N)c(N)[nH]c2=N)cc1	1857620858	UKAJXNJORCTNKQ-UHFFFAOYSA-N	317.378	0.484	0	1	DCAF	
Cc1cc(C)nc(N2CCN(c3ccnc(CO)n3)CC2)n1	13472141	KXEHNZFYMZBSFZ-UHFFFAOYSA-N	300.366	0.702	0	1	DCAF	
CO[P@@](=O)(O)OC[C@@H]1C=C[C@H](n2ccc(N)nc2=O)O1	6483345	MMQMEINXHDFGRC-IONNQARKSA-N	303.211	0.043	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2cnc[nH]2)[C@@H]1O)c1ccccc1	2356287619	MRXYSCGXEMPLAQ-ILXRZTDVSA-N	316.361	0.058	0	1	DCAF	
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](OCP(=O)(O)O)O1	29136036	FNMIHWVLSJQDSV-RQJHMYQMSA-N	315.226	0.195	0	1	DCAF	
N[C@H]1N[C@@H](N)[C@@H]2C[C@@H](CN3CC[C@H]4CCCC[C@@H]43)CC[C@H]2N1	33821542	HDQIGGQUKAQTGU-DMOXCDTESA-N	307.486	0.756	0	1	DCAF	in-vitro
CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@]1(O)CCCCO1	26949734	ZHZPGEYPQOWIHH-NHYWBVRUSA-N	313.350	0.389	0	1	DCAF	
O=C1C[C@H](NCCCN2CCOCC2)C(=O)N1c1ccccc1	101983079	LFDATZMEIHUADJ-HNNXBMFYSA-N	317.389	0.630	0	1	DCAF	
COc1cc(N)c(Cl)cc1C(=O)OCCN1CCNCC1	22939672	STXPSWHCNHJFSS-UHFFFAOYSA-N	313.785	0.993	0	1	DCAF	
O[C@@H]1[C@@H](NCc2ccccc2F)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1	2356568168	GREHQNJLVXNWBD-KHMAMNHCSA-N	320.324	0.233	0	1	DCAF	
CC[C@@]1(O)CCN(C(=O)CN(C)Cc2ccc(F)cc2)C[C@H]1O	72474444	MKRWGYGVPQCSLR-NVXWUHKLSA-N	324.396	0.992	0	1	DCAF	
Cn1c(=O)c2c(nc(COc3cccc(F)c3)n2C)n(C)c1=O	84689678	ZVEAXKRWYOFYHK-UHFFFAOYSA-N	318.308	0.689	0	1	DCAF	
O=C(O)CC[C@H](NC(=O)N[C@H](C(=O)O)c1ccccc1)C(=O)O	13529703	BHWSUJZHJLACCJ-ONGXEEELSA-N	324.289	0.430	0	1	DCAF	
C[P@@](=O)(O)OC[C@@H]1C=C[C@@H](n2cnc3c(N)ncnc32)O1	169356502	LXUHXEUEFATWDU-YUMQZZPRSA-N	311.238	0.694	0	1	DCAF	
O=C(O)[C@H](Cn1cnc2cc(F)c(F)cc21)P(=O)(O)O	1857607027	XWMOZTADYNUFHE-VIFPVBQESA-N	306.161	0.945	0	1	DCAF	
COCC(=O)N1CCN2C(=O)N(Cc3cccnc3)C[C@@H]2C1	2356287485	KMDABFMLVJDWAM-ZDUSSCGKSA-N	304.350	0.176	0	1	DCAF	
CN[C@@H](C(=O)N[C@@H](CCC1C=CC(N)C=C1)C(=O)O)C(C)C	14717229	HVMXRHIFEALNRH-CLRIEMFWSA-N	309.410	0.650	0	1	DCAF	biogenic
O=C(N1CCNCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1	49113087	XVYSYGLCRZYYAP-HNNXBMFYSA-N	314.389	0.453	0	1	DCAF	
COC(=O)CCCNC(=O)[C@H](Cc1ccccc1)NC(C)=O	40465209	LPLKBBXCOQWELN-AWEZNQCLSA-N	306.362	0.803	0	1	DCAF	
O=C1c2cc3c(cc2[C@@H]2[C@H](O)[C@@H](O)C[C@H]4CCN1[C@@H]24)OCO3	45298496	IFPUERIWYQEXME-SNRCVFPMSA-N	303.314	0.469	0	1	DCAF	
O=C1C=C2C=C[C@@H](O)C[C@@]2([C@]23C=C[C@H](O)C[C@@H]2CC(=O)O3)O1	95912435	NOOSYYOKYXJNMX-ZNZZXWJUSA-N	304.298	0.152	0	1	DCAF	biogenic,in-vitro
CCOC(=O)[C@H](NC(C)=O)c1ccc2c(O)nc(O)nc2n1	587370497	XMXQGHKZUVJQGC-SECBINFHSA-N	306.278	0.176	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3cc(N)ncc3[nH]2)CC1	586955758	MIRILNUJPXUWNI-UHFFFAOYSA-N	310.383	0.184	0	1	DCAF	
C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@@H]1C(=O)NCCO	4547084	FZTJXWHWKOPVNZ-ODYZYYDOSA-N	312.410	0.847	0	1	DCAF	
CSc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)S1	3801397	PVXQEQVQKCRAHL-RRKCRQDMSA-N	313.408	0.488	0	1	DCAF	
COC1=C[C@@]2(C(=O)N(C)C(=O)N2C)N(C=O)c2ccccc21	2356799256	UFKOTOQRCXOMPT-HNNXBMFYSA-N	301.302	0.870	0	1	DCAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C(=O)N1)c1nn[nH]n1	618015428	BMRSCBQRDGYSGZ-BJDJZHNGSA-N	320.397	0.852	0	1	DCAF	
COc1cc(O)c2c(c1)C=CC[C@H](O)[C@H](O)C(=O)C=COC2=O	253809669	SZWCHALSJFQOLL-NHYWBVRUSA-N	320.297	0.779	0	1	DCAF	
Cc1ccccc1[C@@H]1C[C@H](O)[C@H](O)[C@H]1NC(=O)c1cnccn1	2356384354	GNVLKMAVLBAZRK-TUUVXOQKSA-N	313.357	0.793	0	1	DCAF	
CCCCCCNCC(O)(P(=O)(O)O)P(=O)(O)O	103224914	PZNFEOXURADLMU-UHFFFAOYSA-N	305.204	0.158	0	1	DCAF	
Cc1cn(-c2ccc(COP(=O)(O)O)o2)c(=O)[nH]c1=O	26656522	HLDQMBFQGUKWDZ-UHFFFAOYSA-N	302.179	0.037	0	1	DCAF	
Nn1c(Cc2csc(NCCC(=O)O)n2)n[nH]c1=S	28712126	OCDOLYOYOWZOEQ-UHFFFAOYSA-N	300.369	0.588	0	1	DCAF	
Cc1nn(C)c2ncnc(NC[C@@H](O)CN3CCCCC3)c12	72419282	HEMLIRKIPUUUJX-GFCCVEGCSA-N	304.398	0.930	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2F)[C@H]2CO[C@@H](O2)[C@H]1n1ccnc1	2356404832	YAJSJIMRDNGAHU-LJIZCISZSA-N	319.336	0.838	0	1	DCAF	
CCn1c(=O)n(CC(C)C)c(=O)c2[nH]c(-c3cn[nH]c3)nc21	29055484	GQFFUWUKFFLQEI-UHFFFAOYSA-N	302.338	0.952	0	1	DCAF	
N[C@@H](Cc1nc2ccccc2n1CCP(=O)(O)O)C(=O)O	29312601	IEVJGPIWCOXYKP-QMMMGPOBSA-N	313.250	0.168	0	1	DCAF	
N=C1N[C@H]2n3cc(Br)cc3C(=O)N3CCC[C@@]23N1	13379781	ANCHLEBCUYPRNH-ONGXEEELSA-N	310.155	0.823	0	1	DCAF	biogenic
Cn1c(=O)c2c(nc(COc3ccc(F)cc3)n2C)n(C)c1=O	84731611	XKYBJTZRSMYEDZ-UHFFFAOYSA-N	318.308	0.689	0	1	DCAF	
O=C(O)/C=C(/c1coc2cc(O)ccc2c1=O)[C@@H](O)CC(=O)O	238749517	JWGIPNWTSPSMIA-NJHLSQGMSA-N	320.253	0.802	0	1	DCAF	
CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](OC(=O)C3CCCC3)[C@H]2O1	253749698	HDNFFDDECSKUTB-SKENRDBWSA-N	316.350	0.318	0	1	DCAF	
COc1ccccc1OCC(=O)N1C[C@H]2OCCN(C)C[C@@H]2C1	299842606	VCFHXBGPMRDLNB-CZUORRHYSA-N	320.389	0.863	0	1	DCAF	
COC(=O)NC(=O)C[C@@H]1C(=O)N(C)C(=O)c2cc(OC)ccc21	13601352	YYIRTECXXJDAII-NSHDSACASA-N	320.301	0.664	0	1	DCAF	
CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@@H]1O	165251389	ANLGHWMSNKUOET-MFCLVGODSA-N	301.759	0.489	0	1	DCAF	
O=C1C[C@@H]2OCC[C@]23O[C@@H]2[C@H](C(=O)C[C@@H]4OCC[C@@]42O)[C@H]3C1	2356442762	OLMMLZKKSGZLQH-OFOPLXIYSA-N	308.330	0.001	0	1	DCAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C=C[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12	2356415336	HPDSXPOBOUWZIN-BVTMAQQCSA-N	324.373	0.804	0	1	DCAF	
CNc1nc(NC)nc(Nc2ccc(S(N)(=O)=O)cc2)n1	28389402	MMNZRPLKXCXVSZ-UHFFFAOYSA-N	309.355	0.346	0	1	DCAF	
CCN(CC)C[C@H]1CN2CC[C@H]1C[C@H]2CNS(C)(=O)=O	2356532435	LHJVJGDTGHUXKT-IHRRRGAJSA-N	303.472	0.588	0	1	DCAF	
COCCCNC(=O)c1csc([C@@H]2C[C@H](O)[C@@H](CO)O2)n1	61905951	NQPMAHKNQHYTGZ-GARJFASQSA-N	316.379	0.093	0	3	DCAF	
Nc1ncc(Cl)nc1-c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587088179	UMVQEYYMOVNCTF-UHFFFAOYSA-N	324.753	0.903	0	1	DCAF	
NS(=O)(=O)c1ccc2nc([C@H](O)c3cccc(O)c3)[nH]c2c1	586889833	HJIJDEWSDYNXOW-CYBMUJFWSA-N	319.342	0.998	0	1	DCAF	
O=C(CCCNC(=O)C(=O)O)NCCc1c[nH]c2ccccc12	1857638849	JIJIWYWJKTVYAH-UHFFFAOYSA-N	317.345	0.808	0	1	DCAF	
CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@@H]2O1	2356384215	DYCIZZDPDIMVJT-QZPUYBJASA-N	312.410	0.331	0	1	DCAF	
N[C@H](CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O	34005000	IQMIOSLWXYYPIU-PWSUYJOCSA-N	319.317	0.082	0	1	DCAF	endogenous,in-vitro
Cc1cc(C)n([C@@H]2N[C@@H]3[C@H](C(=O)NC(=O)N3C)N2C(C)C)n1	618013208	HEWLTBBBGAFDGA-NTZNESFSSA-N	306.370	0.146	0	1	DCAF	
O=C1[C@@H]2CN(C(=O)[C@@H]3CCOC3)C[C@H]2CN1Cc1cccnc1	299843235	OUVMCXROQQGPEK-RBSFLKMASA-N	315.373	0.535	0	1	DCAF	
COCC(=O)Cc1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587562648	BBZWNPRLGSMQPX-UHFFFAOYSA-N	311.363	0.571	0	1	DCAF	
O=C(O)c1cc(F)cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	587970971	PRSIBGDGZAAXOB-WHUPJOBBSA-N	308.221	0.899	0	1	DCAF	
CN1CCc2cnn(C)c2[C@]12CCC[C@@H]1[C@@H](C(=O)O)NC[C@H]12	963954442	KIWMDNBIKJIFBX-RSUWNVLCSA-N	304.394	0.576	0	1	DCAF	
CCOCCNS(=O)(=O)c1ccc2c(c1)CN[C@H](CF)C2	13581876	MYKBAIMYROWABI-ZDUSSCGKSA-N	316.398	0.985	0	1	DCAF	
CCN(CC)CCn1cnc2c(SCC(=O)O)nc(=N)[nH]c21	1857646773	QYTOGPUSMCMAMH-UHFFFAOYSA-N	324.410	0.757	0	1	DCAF	
O=C(O)C1=N[C@H](C(=O)O)CC(C=CN2CCC[C@H]2C(=O)O)=C1	2356418208	CCXPAUKIWRMEET-QWRGUYRKSA-N	308.290	0.358	0	1	DCAF	
CC(=O)[C@H]1[C@H](c2ccncc2)NC(=O)N[C@@]1(O)C(F)(F)F	6576685	QOZFGMFRFZUXQD-QXEWZRGKSA-N	303.240	0.892	0	1	DCAF	
CC(C)CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@@H]1O	2356294814	DTYDRJMQLRNWJP-LBELIVKGSA-N	301.774	0.808	0	1	DCAF	
CC(=O)N[C@H](NC(=O)C(F)(F)F)C(=O)NCc1ccccc1	26500306	VFEJYWLSTGECQR-SNVBAGLBSA-N	317.267	0.444	0	1	DCAF	
Nc1ccc(S(=O)(=O)Nc2nnc(CC(=O)O)s2)cc1	66079220	QEVCCNDCQIKBEP-UHFFFAOYSA-N	314.348	0.548	0	1	DCAF	
CC(C)C[C@@H](NC(=O)CO)[C@H]1Cc2cccc(O)c2C(=O)O1	2356716413	LXFNXENYQUUHMT-DGCLKSJQSA-N	307.346	0.997	0	1	DCAF	
C[C@@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCO)CC(=O)N21	6415489	XAMJMOMNYYXGTP-QMTHXVAHSA-N	313.357	0.817	0	1	DCAF	biogenic
O=C(O)C[C@H]1C=C[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	95677692	QPJNNDOFKLWHFX-JIMOISOXSA-N	309.293	0.715	0	1	DCAF	
O=P(O)(O)CSCCCn1cnc2c(O)ncnc21	1857555556	RUVBCBAGYWJFIX-UHFFFAOYSA-N	304.268	0.790	0	1	DCAF	
CCOC(=O)N[C@@H]1[C@H](CC(=O)OC)O[C@H]2OC(C)(C)O[C@H]21	5808413	SCGFFFTVOLVLRJ-VFRUTBLMSA-N	303.311	0.541	0	1	DCAF	
C[C@@](CCCCn1cnc2c1NC=NC[C@@H]2O)(C(N)=O)C(=O)O	13807778	LWIYDZZBJFGEHO-LKFCYVNXSA-N	323.353	0.117	0	1	DCAF	
CC(=O)[C@@H]1[C@H](NC(=O)c2ccccc2)C(=O)N1C1(C(=O)O)CC1	26493484	MQDFCZATPARBEX-NWDGAFQWSA-N	316.313	0.202	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@@H]2O)no1	2356742392	PSIHBJBBVNLORV-ASEORRQLSA-N	303.318	0.386	0	1	DCAF	
N=c1nc2c(ncn2C[C@H](N)C(=O)O)c(Cc2ccccc2)[nH]1	2356803989	AAAXGCLPRZBHJL-JTQLQIEISA-N	312.333	0.242	0	1	DCAF	
N=C1N[C@@H]2n3cc(Br)cc3C(=O)N3CCC[C@]23N1	13379780	ANCHLEBCUYPRNH-MWLCHTKSSA-N	310.155	0.823	0	1	DCAF	biogenic
CC(C)CNC(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C(=O)[C@@H]1O2	45354468	WGQGTLDTVQCZGP-RBSFLKMASA-N	318.373	0.911	0	1	DCAF	
O=[P@]1(O)OC[C@@H]2O[C@@H](n3nnc4ccccc43)[C@H](O)[C@@H]2O1	40718925	HCHQPDVYSBFMNE-LNFKQOIKSA-N	313.206	0.205	0	1	DCAF	
CNC(=O)[C@@H]1Cc2ccccc2N1C(=O)CO[C@H]1CCCOC1	473134464	COUWSGPKGVOOTO-ZFWWWQNUSA-N	318.373	0.886	0	1	DCAF	
Nc1ccc(-c2ccc3nc([C@@H](O)[C@@H](O)CO)[nH]c3c2)cc1N	586889342	KRRMIJKQMIEDPS-GJZGRUSLSA-N	314.345	0.781	0	1	DCAF	
Nc1cccc2c1[nH]c(=O)c1nn(-c3ccc(O)cc3)c(=O)n12	13580755	KZMCSOWJVPFFRV-UHFFFAOYSA-N	309.285	0.615	0	1	DCAF	
OC[C@H]1O[C@H](c2scc3c(=S)[nH]cnc23)[C@@H](O)[C@@H]1O	17254518	WNIQCHQWBKTBCU-ZLNHGNLKSA-N	300.361	0.508	0	1	DCAF	
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1n1c(-c2ccccc2)n[nH]c1=O	102953445	GYYVITKSWGATRC-VXGBXAGGSA-N	310.313	0.826	0	1	DCAF	
CC(C)(C)C(=O)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1	61925593	NPEMOTRPIHUIGD-XLPZGREQSA-N	301.368	0.706	0	3	DCAF	
C[C@H]1C[C@H]2CC[C@H]3OC(=O)[C@@H]([C@@H]1SC[C@H](N)C(=O)O)[C@@]23O	653913902	QITMDCVRBQSBHL-YWPYYDSZSA-N	315.391	0.223	0	1	DCAF	
CC1(C)OC(=O)C(c2nc3cccc(S(N)(=O)=O)c3[nH]2)=C1N	587255792	WYFNJRUOIPLLGC-UHFFFAOYSA-N	322.346	0.216	0	1	DCAF	
COc1cc(C=CC(=O)OC[C@H]2OC(=O)C[C@@H]2O)ccc1O	2356419587	XRIDGQVLGQMCMX-WCQYABFASA-N	308.286	0.634	0	1	DCAF	
Cc1cn([C@H]2C=C[C@@H](CO[P@](=O)(O)CF)O2)c(=O)[nH]c1=O	29244918	BYXIFUYWUBDGTN-DTWKUNHWSA-N	320.213	0.428	0	1	DCAF	
CC(C)N(CCc1ccccn1)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1	28221963	JACWYSASPWFQBF-KGLIPLIRSA-N	320.393	0.798	0	1	DCAF	
CS(=O)(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCCCC1	2356738385	MHPZYWOCQOYISA-RBSFLKMASA-N	315.483	0.732	0	1	DCAF	
CO[C@H]1C=C[C@@]23c4cc5c(cc4CN(CC2(O)O)[C@@H]3C1)OCO5	2356776759	YYPMZKSMVCVVMH-XZJROXQQSA-N	317.341	0.507	0	1	DCAF	
C[C@H](Cn1cnc2c(N)nc(F)nc21)OCP(=O)(O)O	72178449	UPNIDJCZEOITGV-RXMQYKEDSA-N	305.206	0.088	0	1	DCAF	
CCc1nc([C@@H]2CCCN2C(=O)CCNS(C)(=O)=O)no1	89289990	CLEUCLQHSDGCSK-VIFPVBQESA-N	316.383	0.235	0	1	DCAF	
COc1ccc2c(c1)[C@]1(C[C@H](O)[C@@H](CO)O[C@@H]1O)N[C@H]1CC[C@@H]21	962995259	MPSYZBNIGCMQDH-KLYDWQLOSA-N	321.373	0.200	0	1	DCAF	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1NC(C)=O	14418983	XCDVOAZVARITEI-FOLNQXHWSA-N	323.345	0.338	0	1	DCAF	
CC[C@@H](C)NC(=O)CN(C)c1nn2c(=O)cc(C)nc2s1	6807273	CYAUFJMVBBHDTQ-MRVPVSSYSA-N	309.395	0.810	0	1	DCAF	
CO[C@@]1(CO)NC(=O)/C(=C/c2c[nH]c3ccccc23)NC1=O	103036597	QPYZUFUUNHUIIL-NYXMJBRJSA-N	301.302	0.090	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@H]1n1ccnc1	2356312681	DCICYRZNLVFZBX-LJIZCISZSA-N	301.346	0.699	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@@H]1O)c1cccs1	2356322559	PDMZEJHPOWGWHD-KWBADKCTSA-N	322.390	0.119	0	1	DCAF	
O=[P@]1(O)OC[C@@H]2O[C@@H](n3cc4ccccc4n3)[C@H](O)[C@@H]2O1	40496686	ZOTGEJJNOKMVIN-IRCOFANPSA-N	312.218	0.810	0	1	DCAF	
COC1=C(OC)/C(=C/Cn2cc(CCCCO)nn2)OC1=O	169327675	FZVPCVXIFFLROA-WDZFZDKYSA-N	309.322	0.538	0	1	DCAF	
CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](NC(=O)C3CCCC3)CCN2C1=O	2356320797	MWMLWDCNPIMKNR-AGIUHOORSA-N	307.394	0.417	0	1	DCAF	
O=S(=O)(O)Oc1cc2c(ccn2S(=O)(=O)O)cc1O	3640032	ZMFZHVRPJLETKJ-UHFFFAOYSA-N	309.277	0.179	0	1	DCAF	biogenic
N=C(N)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC1	73196481	TUNFJIICODWJDB-UHFFFAOYSA-N	323.784	0.753	0	1	DCAF	
Nc1nc(N2CCCC2)c2ncn(/C=C3/CC3(CO)CO)c2n1	84723325	OYBSUYOUTQKBIT-POHAHGRESA-N	316.365	0.224	0	1	DCAF	
CCN(C)c1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)S1	146298036	SZTQIINOWFXPOD-YIZRAAEISA-N	324.410	0.222	0	1	DCAF	
C[C@H]1COc2cc(N3CCN(C)CC3)ccc2S(=O)(=O)N1	96020878	YPQZRFDFZGFWJP-NSHDSACASA-N	311.407	0.498	0	3	DCAF	
CC(=O)O[C@@H]1C[C@H](CCO)O[C@]2(C1)C[C@@](C)(O)C[C@@H](CO)O2	253664629	LJPNLWMMYKQGBD-AICCOOGYSA-N	318.366	0.098	0	1	DCAF	
COc1nc(SC)ncc1-c1nc(S(C)(=O)=O)n[nH]1	1857638320	YROFYEOYZWUWNL-UHFFFAOYSA-N	301.353	0.396	0	1	DCAF	
CC(C)(CO)[C@@H](O)C(=O)NCCc1nc2cccc(O)c2[nH]1	1772607538	SKIDJNQZVCDYIE-ZDUSSCGKSA-N	307.350	0.307	0	1	DCAF	
N=C(NO)c1cc[n+](CCC[n+]2ccc(CN=O)cc2)cc1	169724381	HDKDKERNYSCDBG-UHFFFAOYSA-N	301.350	0.922	0	1	DCAF	
CN(C)CCSc1nncc(-c2cnnc(OC3CC3)n2)n1	1857580119	QDWXQJCZFMZVHM-UHFFFAOYSA-N	319.394	0.919	0	1	DCAF	
NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2[C@@H]1O	2356289758	YZQXRYCGEVVEME-QUEVPRLRSA-N	324.352	0.077	0	1	DCAF	
COC(=O)/N=c1\[nH]c2ccc(C(=O)N3CCN(C)CC3)cc2[nH]1	27622396	GVZWIUMLVMTOCC-UHFFFAOYSA-N	317.349	0.551	0	1	DCAF	
Cc1cc(N)c2cccc(CN3C[C@H](O)[C@H](O)[C@H]3CO)c2n1	64527040	PZUPGJSUXDKOOX-IJEWVQPXSA-N	303.362	0.024	0	1	DCAF	
CN1CCN(c2nccc(-c3cnn(C)c3)n2)C[C@H]1CCO	39461454	LYNMTRRDWOCYHJ-CYBMUJFWSA-N	302.382	0.380	0	1	DCAF	
COc1ccc(CN2C(=O)CNC(=O)[C@H]2Cc2c[nH]cn2)cc1	71280622	YVXRMUAIANZBCJ-CQSZACIVSA-N	314.345	0.488	0	1	DCAF	
CCC(CC)[C@H](NC(C)=O)[C@@H]1C[C@H](C(=O)O)C[C@@H]1NC(=N)N	40830650	FOCBRFMNUQOMCY-RNJOBUHISA-N	312.414	0.890	0	1	DCAF	
CC(C)C[C@]12C[C@]3(O)O[C@@]1(OC(=O)C[C@H]2C)[C@H](O)[C@]3(C)O	473248373	NKKUVXKFQBURHN-ZUUOWARBSA-N	300.351	0.533	0	1	DCAF	
COc1cncc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c12	586923578	QSOJVTUPDRFTNQ-UHFFFAOYSA-N	321.362	0.815	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2cc(Br)c(F)cc2[nH]1	586885485	CINSZKUBRRWJKW-YUMQZZPRSA-N	319.086	0.943	0	1	DCAF	
O=C(O)CNC(=O)c1nc2c(=O)[nH]c3cc(Cl)ccc3n2n1	13798677	SNNADDJDZHDOPE-UHFFFAOYSA-N	321.680	0.039	0	1	DCAF	
CCOC(=O)Cc1nc2nc(N3CCOCC3)ccc2[nH]c1=O	233384	BCDPWPRXAZWNIR-UHFFFAOYSA-N	318.333	0.260	0	1	DCAF	
COc1ccc(CCP(=O)(O)O)c(C[C@H](N)C(=O)O)c1	1535754	ZAZCVHRBTJCDNG-NSHDSACASA-N	303.251	0.370	0	1	DCAF	
COC1(OC)CC(CO)(CNc2cc(Cl)nc(N)n2)C1	1645734	YCRKBDKRIPQYHN-UHFFFAOYSA-N	302.762	0.886	0	1	DCAF	
Cc1ccc(CNC(=O)CN2CC(=O)N3CCC[C@H]3C2=O)cc1	6847110	KNZKLLJUWYYZPF-AWEZNQCLSA-N	315.373	0.444	0	1	DCAF	
COC(=O)[C@@H]1[C@@H](NC(=O)NC2CCCCC2)CCN1C(C)=O	8297878	URIJQXDBGKWNCK-STQMWFEESA-N	311.382	0.781	0	1	DCAF	biogenic
CCCCC[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O	73198657	PWCLUGXFFFXVND-ZJUUUORDSA-N	302.327	0.116	0	1	DCAF	
CC(C)OC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@@H]13)O2	195237832	ODFODHMLWHLQBT-CNUKPYSBSA-N	321.373	0.899	0	1	DCAF	
Cc1c(N2CCC2)c(F)cc2c(=O)n(N)c(=O)n(C3CC3)c12	40424532	CRMZLNWHMIQNGH-UHFFFAOYSA-N	304.325	0.870	0	1	DCAF	
O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC/C=C/c2ccc(O)cc2)C1	238779860	MJRRVXXKDXXMHS-UKOCUJLASA-N	324.329	0.122	0	1	DCAF	
COc1cc2c3c(c1)O[C@@](CN)(c1nc[nH]c1N)[C@@H](C2)C3=O	587437466	FVRDFKRSBYHLRK-BJOHPYRUSA-N	300.318	0.602	0	1	DCAF	
CC(=O)O[C@@H]1[C@@H](C)O[C@@H](Oc2ccc(C=O)cc2)[C@@H](O)[C@H]1O	14443298	YHVJUTOZYWQYSQ-WMNSZERYSA-N	310.302	0.276	0	1	DCAF	endogenous,in-man
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31[C@H](O)CN(C)C2	4102382	YLFKDWVECRVHGB-SYEQVDHESA-N	303.358	0.821	0	1	DCAF	
CN(C)C(=O)CCC(=O)N1CCc2cccc3c2[C@H]1CNC3=O	45350612	HRFMEINHGNOYPO-CYBMUJFWSA-N	315.373	0.724	0	1	DCAF	
COC(=O)Cn1c(=O)c(NCC(C)C)c2n(c1=O)[C@H](C)CN2	82212082	ZFZQVSRPUGDSIW-SECBINFHSA-N	310.354	0.237	0	1	DCAF	
Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)S1	12405778	PHDLAANJDCSOQS-ZLUOBGJFSA-N	301.759	0.419	0	1	DCAF	
CC(C)C[C@@H](OC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	1857617866	GCAXQXOSZUNUBK-JGVFFNPUSA-N	305.283	0.530	0	1	DCAF	
O=C(O)C[C@H](O)[C@@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)O	2356285895	WZHTXSWUIFRTCQ-GXFFZTMASA-N	310.258	0.237	0	1	DCAF	
Cc1nccc(C[C@@H]2[C@H](NC3CCOCC3)C[C@H](O)[C@H]2CO)n1	2356723243	BWEIPIYTKZSENB-NXOAAHMSSA-N	321.421	0.454	0	1	DCAF	
O=C1[C@@H]2CN(C(=O)[C@@H]3CCOC3)C[C@H]2CN1Cc1ccncc1	299843714	WYRLMKXAVUCRDL-RBSFLKMASA-N	315.373	0.535	0	1	DCAF	
COCCNS(=O)(=O)c1ccc2c(c1)CN[C@H](CF)C2	13581872	LHCCAAULWCHZRM-LBPRGKRZSA-N	302.371	0.595	0	1	DCAF	
O=C(NCc1ccccc1)c1c(NC2CC2)nc(O)n(O)c1=O	1857611477	HYNAOOYWCMQTPT-UHFFFAOYSA-N	316.317	0.691	0	1	DCAF	
C[C@H]1CCC[C@H](NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)[C@@H]1C	7141162	BMHDGPZMIKRYQZ-NGZCFLSTSA-N	323.349	0.161	0	1	DCAF	
O=C(Cn1[nH]cc2c3ccccc3nc-2c1=O)N1CCOCC1	103711218	XQWXOKVOJSQMIR-UHFFFAOYSA-N	312.329	0.688	0	3	DCAF	
NCC(=O)N[C@H](c1ccccc1)[P@](=O)(O)CCC(=O)O	26834660	WAPBAOPAYHIUPZ-LBPRGKRZSA-N	300.251	0.505	0	1	DCAF	
CCCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O	82149446	KOIPURIEXQHWOB-QWRGUYRKSA-N	316.354	0.506	0	1	DCAF	
CC[C@@H]1C(=O)NN=C2COc3ccc(NC4CNC4)cc3N21	299819627	AWPADHROBZIQEE-LLVKDONJSA-N	301.350	0.491	0	1	DCAF	
CC(C)(C)OC(=O)N1CCC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O	13781317	OMFDAOFMLWHMNV-SFYZADRCSA-N	306.340	0.400	0	1	DCAF	
O=C(c1ccc(Cl)cc1)N1C[C@H]2COCCN2C2(CNC2)C1	2356619690	QHERMPXVXCTFBA-AWEZNQCLSA-N	321.808	0.839	0	1	DCAF	
CC[C@H](C)CCC[C@H](C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	2356733568	HCEJBKLMJCOIHX-RQWGMIHLSA-N	304.383	0.821	0	1	DCAF	
Cc1cn([C@H]2C[S@@](=O)c3ccccc3CO2)c(=O)[nH]c1=O	35875587	ZYDANCXZXVKFTP-GTJPDFRWSA-N	306.343	0.682	0	1	DCAF	
CSCC(=O)N[C@H]1CCN2C(=O)c3ccccc3NC(=O)[C@H]12	8296586	WASAMGJDWXLVGS-AAEUAGOBSA-N	319.386	0.701	0	1	DCAF	biogenic
C[C@H](C(=O)NCCCN)N(Cc1ccccc1)S(C)(=O)=O	45322729	ULSVTTKERDNGKZ-GFCCVEGCSA-N	313.423	0.302	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)C(=O)N[C@]12CCOc1ccc(F)cc12	13820656	XVQHCPUZEQPNIW-ABAIWWIYSA-N	307.277	0.682	0	1	DCAF	
CCOC(=O)c1nc2c(=O)[nH]c3cc(Cl)c(N)cc3n2n1	13864093	PHZRIUMKYNXCCA-UHFFFAOYSA-N	307.697	0.983	0	1	DCAF	
Cc1ccc(-c2cn([C@@H]3C[C@H](O)[C@H](CO)O3)c(=O)[nH]c2=O)s1	36093413	VKQMRHFTBNLVND-NHCYSSNCSA-N	324.358	0.214	0	1	DCAF	
COCC(=O)NCCc1c[nH]c2ccc(S(C)(=O)=O)cc12	198452941	ZQUAKJBUKQFQSY-UHFFFAOYSA-N	310.375	0.877	0	1	DCAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1	621431465	KPQNFBFZXZPECX-CABCVRRESA-N	300.362	0.405	0	1	DCAF	
CCc1cc(O)nc(SCc2nc3c(O)nc(N)nc3[nH]2)n1	586966214	BEELDGGFFWXIDW-UHFFFAOYSA-N	319.350	0.991	0	1	DCAF	
COc1cc2nc(CNCCNCC(=O)O)[nH]c2cc1Cl	587228478	DKSXTFOHKMWAIV-UHFFFAOYSA-N	312.757	0.989	0	1	DCAF	
C[C@@H]1CC[C@@H](O)[C@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1	13412722	UCLREHMXXQTUHT-GGZOMVNGSA-N	324.329	0.660	0	1	DCAF	biogenic
CCCC=CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@]12C(=O)O[C@@](C)(O)[C@H]2O	2356327477	AYLNONFLEIPHJO-ZPNHYPIESA-N	324.373	0.419	0	1	DCAF	
Cc1c(I)cnc2[nH]c(=O)c(=O)[nH]c12	26660592	AAMQEVXBTMCWFJ-UHFFFAOYSA-N	303.059	0.524	0	1	DCAF	
CN1[C@H]2C[C@H]3C[C@H]1[C@@H](O3)[C@@H]2OC(=O)[C@@](O)(CO)c1ccccc1	2356680162	XPSOWKZBQQGOCO-NRPXGKOBSA-N	319.357	0.022	0	1	DCAF	
C=C1O[C@]23C=C[C@@H]4[C@H](C(=O)OC)[C@H](O)O[C@H](OC2=C1[C@H](C)O)[C@H]43	2356726356	YMKXORWCVJTAMW-XUTMFISASA-N	322.313	0.200	0	1	DCAF	
Cc1ccc(Cn2c(=O)[nH]c3c(N)nc(-n4nccn4)cc32)cn1	71329530	ODSUERSBEVFOKL-UHFFFAOYSA-N	322.332	0.639	0	1	DCAF	
O=C(CC[C@@H](CC(=O)C(=O)O)C(=O)O)NCc1ccccc1	40954069	GCRZXFBQVLJKLC-NSHDSACASA-N	307.302	0.828	0	1	DCAF	
OC[C@@H](O)[C@H](O)c1nc2ccc(Br)c(F)c2[nH]1	586893382	XNWUXIHBYXOVBL-MUWHJKNJSA-N	305.103	0.851	0	1	DCAF	
CS(=O)(=O)c1nc(-c2ccc(N3CCOCC3)cc2)n[nH]1	1857637756	VMGNHDYALNGURC-UHFFFAOYSA-N	308.363	0.712	0	1	DCAF	
CN1CC[C@@H]2C[C@H](O)[C@@H]3O[C@H](O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5	2356389852	JUFPAXGQNKVGNT-ARYZTHEQSA-N	319.357	0.974	0	1	DCAF	
CC(C)[C@H](N)C(=O)N[C@@H](CC1=CN[C@@H]2C=CC=C[C@H]12)C(=O)O	100681105	MPMGVUWJKBTCKR-MQYQWHSLSA-N	305.378	0.527	0	1	DCAF	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NC(=O)COCCOCC(N)=O)C2	195500223	IRNKFZWRARRMNB-MKBNYLNASA-N	312.410	0.836	0	1	DCAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NCC1CC1	95906203	NHFWYUZGQBBGNT-KKUMJFAQSA-N	322.405	0.504	0	1	DCAF	
CC(C)=CCOc1ccc(C[C@]2(O)NC(=O)CNC2=O)cc1	238783612	WCUMSRYVSAYALB-MRXNPFEDSA-N	304.346	0.509	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(Br)cc(F)c2[nH]1	586889490	MCHBRWXZEFODLK-SFYZADRCSA-N	319.086	0.943	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2ccc(Br)nc2[nH]1	586923687	ZEFNVMSVXDTZIV-BYPYZUCNSA-N	321.071	0.898	0	1	DCAF	
O=S(=O)(CCN1CCOCC1)NCc1ccc(F)cc1	103249048	CFCUNIPSBHLKIP-UHFFFAOYSA-N	302.371	0.577	0	1	DCAF	
CC(C)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)P(=O)(O)O	66074643	QDAZTQKITKVCOA-AAEUAGOBSA-N	300.295	0.832	0	1	DCAF	
CCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1OC(F)F	27316506	LYLDCDABXXEKEN-DJLDLDEBSA-N	306.265	0.048	0	1	DCAF	
O=C(CN1CCC[C@@H](O)C1)Cn1cnc2ccccc2c1=O	36473664	DPOKJLYZHISKBQ-GFCCVEGCSA-N	301.346	0.422	0	1	DCAF	
COC(=O)C1=C(C)N[C@@]2(C)O[C@@](C)(O)[C@@H](C(C)=O)[C@@]12C(C)=O	195456269	GUXWHVKCXPPRLQ-REBRKWNGSA-N	311.334	0.272	0	1	DCAF	
C[C@@H]1c2cc3c(O)nc(O)nc3nc2C[C@@H](C(=O)O)[C@H]1C(=O)O	587560384	GXVREGQHXLKIMM-OIQWARKNSA-N	319.273	0.497	0	1	DCAF	
COC(=O)C[C@H](C)Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1	587784270	GRHHEQUPUQEBDZ-MRVPVSSYSA-N	311.363	0.952	0	1	DCAF	
Nc1cccc2c3c(ccc12)S(=O)(=O)N(CC(=O)O)C3=O	11536241	VAUWNRZTPAFONS-UHFFFAOYSA-N	306.299	0.651	0	1	DCAF	
Cc1nn2cc(CNC[C@]3(O)CCCN(C)C3=O)nc2s1	12433360	FDPNAONPBHBAST-CYBMUJFWSA-N	309.395	0.172	0	1	DCAF	
CC(C)Cn1c(=O)n(C)c(=O)c2c1ncn2Cc1ccncc1	169339062	LYPFWXLSKYKCMY-UHFFFAOYSA-N	313.361	0.996	0	1	DCAF	
CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2nc(C)cc2C)[C@H]1O	2356297392	SYWROQGYRDRJQL-POQQGIQPSA-N	324.381	0.235	0	1	DCAF	
O=C1N[C@H](C(=O)NCCO[N+](=O)[O-])[C@H](c2cccs2)S1	29333793	RTVINSXFBCULIV-YUMQZZPRSA-N	317.348	0.939	0	1	DCAF	
C[C@@H]1O[C@H](Oc2cccc3cccc(O)c23)[C@H](O)[C@H](O)[C@@H]1O	2356723273	COYQMRKCMVTQJJ-VWGTXPCDSA-N	306.314	0.752	0	1	DCAF	
O=C(Cn1cc2c(n1)CCCC2)NCCCN1CCOCC1	20415872	UAIWRQMYVBMARR-UHFFFAOYSA-N	306.410	0.600	0	1	DCAF	
CSCC(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O	1911577072	DLWKPWWIRNBITR-QMMMGPOBSA-N	313.115	0.326	0	1	DCAF	
O=c1[nH]c(=O)n(COCCO)cc1Cc1cc(F)cc(F)c1	13743500	VBSGPACHJJWZLB-UHFFFAOYSA-N	312.272	0.372	0	1	DCAF	
N[C@@](CCc1ccc(C(=O)O)cc1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O	13777446	QEINWXKBIZMEOO-ZIBATOQPSA-N	307.302	0.820	0	1	DCAF	
CC(C)=CCC[C@@H](C)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15120818	BGAILLKFXBSPRD-UKRFAEJPSA-N	318.410	0.576	0	1	DCAF	endogenous,in-man
CC(=O)n1cc(F)c(=O)n([C@@H]2OC(=O)c3ccccc32)c1=O	28229625	OJKTVZGMKGFTBH-GFCCVEGCSA-N	304.233	0.527	0	1	DCAF	
CSc1nc(N)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)S1	27620610	PVXQEQVQKCRAHL-FSDSQADBSA-N	313.408	0.488	0	1	DCAF	
Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H]4OC(C)(C)O[C@@H]43)c2n1	14590207	UEQVJZODEBDUBV-ZRPKBAQZSA-N	321.337	0.127	0	1	DCAF	biogenic
CCOC(=O)c1cnc2[nH]ncc2c1N1CCO[C@@H](CN)C1	43079548	RCMLOOJGYJFCJA-VIFPVBQESA-N	305.338	0.299	0	1	DCAF	in-vitro
O=C(O)C[C@@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1	95907565	LEDRVDABTSGIIU-XDTLVQLUSA-N	311.309	0.939	0	1	DCAF	
O=C(NCCNC[C@H](O)COc1ccccc1O)[C@H]1CCCO1	29217043	MPXWTTVUPNMBID-SWLSCSKDSA-N	324.377	0.017	0	1	DCAF	
COC(=O)CNC(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82084940	UQYCVMUOBFMDRO-UHFFFAOYSA-N	304.258	0.973	0	1	DCAF	
CNC(=O)C1(N2CCC[C@@H]2C(=O)NCCN(C)C)CCCCC1	2356430093	FZCDUUOOSHPBBA-CQSZACIVSA-N	324.469	0.578	0	1	DCAF	
O=C(O)c1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1	103220697	RGRAOBYQRRSZDI-UHFFFAOYSA-N	311.123	0.436	0	1	DCAF	
COCCOCC1(CNC(=O)C2CCCC2)C[C@@H](O)[C@H](O)C1	2356298573	LLMHHTKQXBQMLZ-ZIAGYGMSSA-N	315.410	0.458	0	1	DCAF	
O=c1[nH]/c(=C\c2ccc(O)cc2)c(=O)[nH]/c1=C\c1ccccc1	28008699	QIQPWIOAJINJIV-XCMCHEKJSA-N	306.321	0.426	0	1	DCAF	
N[C@@](CCc1ccc(C(=O)O)cc1)(C(=O)O)[C@@H]1C[C@@H]1C(=O)O	27298614	QEINWXKBIZMEOO-FIXISWKDSA-N	307.302	0.820	0	1	DCAF	
C[C@H](C(=O)O)[C@@H]1Cc2c(cc3c(c2O)CN(CC(=O)O)C3=O)O1	3804762	BJKOERVLRQSJPG-WKEGUHRASA-N	321.285	0.457	0	1	DCAF	biogenic
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccncc1	35325282	RGTBYNJLXMRUQN-XUYNTYLMSA-N	309.325	0.780	0	1	DCAF	
COC(=O)[C@]1(O)c2c(oc3cccc(O)c3c2=O)C=C[C@H]1O	15258117	HEFOWMGZUBJFBY-MEBBXXQBSA-N	304.254	0.247	0	1	DCAF	biogenic
O=C(C[C@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCC1CC1	95906204	NHFWYUZGQBBGNT-RBSFLKMASA-N	322.405	0.504	0	1	DCAF	
COc1cc(/C=C/C(=O)N[C@H](CC(=O)O)C(=O)O)ccc1O	13373493	SLAOOTKASUKZIE-HYYFJVDXSA-N	309.274	0.458	0	1	DCAF	endogenous,in-man
CN1Cc2c(S(=O)(=O)N(C)C)cc3c([nH]c(=O)[c-]3N=O)c2C1	169721719	FOLZWPHQNKAXBI-UHFFFAOYSA-N	323.354	0.841	0	1	DCAF	
CNc1ncnc2c1cnn2Cc1cn(CCCCO)nn1	1655120	XSXPNJDPUFIBTG-UHFFFAOYSA-N	302.342	0.280	0	1	DCAF	
CCOC(=O)c1ccccc1NC(=O)c1c(O)[nH]c(=O)[nH]c1=O	100473931	OCMCPFPFSHSNFL-UHFFFAOYSA-N	319.273	0.198	0	3	DCAF	
O=C(O)c1cccc(NC(=O)[C@H]2[C@H](C(=O)O)[C@@H]3C=C[C@H]2O3)c1	28108660	GHYJXCXAMYPBLP-WRWGMCAJSA-N	303.270	0.978	0	1	DCAF	
CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)C[C@@H]1CCCO1	27731087	VBKZBVWMRAOQQP-ONGXEEELSA-N	303.380	0.994	0	1	DCAF	
O=[P@@]1(O)OC[C@H]2O[C@@H](n3cc4ccccc4n3)[C@H](O)[C@@H]2O1	38539611	ZOTGEJJNOKMVIN-DDHJBXDOSA-N	312.218	0.810	0	1	DCAF	
O=C(O)/C=C\C(=O)Nn1c(Cc2ccc(Cl)cc2)n[nH]c1=O	73277713	AKAQPUPIWXZUEM-WAYWQWQTSA-N	322.708	0.527	0	1	DCAF	
COC(=O)c1cccc2nc(CNCCNCC(=O)O)[nH]c12	587228784	GYYMSRJXBOHPCJ-UHFFFAOYSA-N	306.322	0.113	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3CN[C@H](C(=O)O)[C@@H]31)O2	587402501	YMEVSHYZVHYTFF-KVYUPTCWSA-N	302.330	0.974	0	1	DCAF	
O=C(O)[C@H]1C(c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@@H]1C(=O)O	587970263	DQTNCCNKVWCKRP-UWVGGRQHSA-N	314.261	0.037	0	1	DCAF	
O=P(O)(O)C(O)([C@@H]1CCc2ccncc21)P(=O)(O)O	16052517	WBALRBOBYFLYPZ-MRVPVSSYSA-N	309.151	0.113	0	1	DCAF	in-vitro
COc1ccc(Cl)cc1C(=O)Nc1cc(=O)n(C)c(=O)n1C	2711227	PSHOFKZUFBAFNA-UHFFFAOYSA-N	323.736	0.998	0	3	DCAF	
CCSC[C@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O	26987788	VWBWUCDQZUSUQC-COYOAVQYSA-N	309.395	0.028	0	1	DCAF	
CC(=O)[C@H](C)N(CCCC(=O)O[C@H](C)[C@@H](C)O)C(=O)[C@H](C)O	2356807917	YHEZIMLIWCAYPP-ZBAXXZLZSA-N	317.382	0.266	0	1	DCAF	
CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3N)cc1	2356841858	MIPMLZUOSKPTSA-SYQHCUMBSA-N	316.365	0.072	0	1	DCAF	
OC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	27845900	IALLUPYYCOTCMB-APODBXBGSA-N	312.387	0.233	0	1	DCAF	
COC(=O)[C@@H](C)Nc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C	82203984	JWHNDUCSTVVQQJ-ZYHUDNBSSA-N	321.381	0.473	0	1	DCAF	
CNC[C@H]1Oc2ccc(N)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95859330	WSNJSIDVSXIFLT-ZIBATOQPSA-N	307.394	0.708	0	1	DCAF	
C[C@H]1COc2cc(N3CCC[C@@H]3CO)ccc2S(=O)(=O)N1	96020888	KKFYJNPOKGVBTF-CMPLNLGQSA-N	312.391	0.707	0	3	DCAF	
CC(/C=C/[C@@]1(O)C(C)(C)[C@@H](O)[C@H](O)C[C@@]1(C)O)=C\C(=O)O	238777529	OKHIJPOHAWSCLW-VCDOKBOXSA-N	300.351	0.207	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2cc(F)cc(C(=O)O)c2[nH]1	586923419	UBMRVCHYBLFGTM-LURJTMIESA-N	303.186	0.578	0	1	DCAF	
CC(=O)O[C@@H]1CC(C)=C2C[C@H](O)[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356701082	TXHCRRBMSROPJF-KAUBVSFJSA-N	324.373	0.948	0	1	DCAF	
CC(C)(CO)NC(=O)c1nn(-c2ccncn2)c2c1C[C@H]1C[C@@H]21	299838786	RAWXPASUOIJZQB-NXEZZACHSA-N	313.361	0.823	0	1	DCAF	
COc1cccc(CC(O)(P(=O)(O)O)P(=O)(O)O)c1	13673762	JDCBVDXIFZWTQC-UHFFFAOYSA-N	312.151	0.239	0	1	DCAF	
O=c1ccn(CO[C@H](CO)COCc2ccccc2)c(=O)[nH]1	27181922	GUXQXEPBVPXZGN-CYBMUJFWSA-N	306.318	0.088	0	1	DCAF	
Cc1cnc(N2CCC[C@@H]3CN(CC(=O)N(C)C)C[C@@H]32)nc1	96246245	OACUOIUWZXMHAP-KGLIPLIRSA-N	303.410	0.774	0	1	DCAF	
O=C(O)C[C@@H]1C=C[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1	95677695	QPJNNDOFKLWHFX-XDTLVQLUSA-N	309.293	0.715	0	1	DCAF	
COC(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1	95675749	FMDKDGDDTIJRQT-BFHYXJOUSA-N	307.346	0.888	0	1	DCAF	
CN(C)c1ccc(-c2nc3c([nH]2)C(N)=NS(=O)(=O)N3)cc1	114095065	ZLSCIOPEGZLPJM-UHFFFAOYSA-N	306.351	0.518	0	1	DCAF	
C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@H]1CC=CCO1	29040256	CEFQDCLGNHXSIJ-DCJTVAHFSA-N	308.378	0.844	0	1	DCAF	
COCC1(CNC(=O)c2nc3ccccc3[nH]2)C[C@@H](O)[C@H](O)C1	2356318779	YJRJLUCUMSQXFN-CHWSQXEVSA-N	319.361	0.441	0	1	DCAF	
C[C@H](CO)[C@@H]1CC[C@H]2C(=O)c3cc(O)ccc3O[C@]2(O)C1=O	2356583575	YNHPWMXJGUOPOK-PHJIQXDBSA-N	306.314	0.880	0	1	DCAF	
Cc1nc2ccccc2c(=O)n1CC(=O)C[C@H]1NCCC[C@@H]1O	36473671	YVFSLQPHDPNDNW-CVEARBPZSA-N	315.373	0.777	0	1	DCAF	
CN1C[C@H](O)COC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]21	95887714	JDRFUATZRDBDCA-LJISPDSOSA-N	312.410	0.284	0	1	DCAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccnc2[nH]1	586939683	RDCQYMUTWNUSCT-QMMMGPOBSA-N	306.351	0.731	0	1	DCAF	
COC(=O)c1cc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2cn1	586930080	OQOMSQWNZORAED-UHFFFAOYSA-N	321.318	0.387	0	1	DCAF	
COCCN1C(=O)CO[C@@H]2CN(Cc3ccccc3OC)C[C@@H]21	2356286481	YIKXVUVYYVNIIT-GOEBONIOSA-N	320.389	0.753	0	1	DCAF	
CC1(C)S[C@@H]2[C@H](NC(=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O	26508591	LWLBKAXKNGTFAY-GIPNMCIBSA-N	320.370	0.932	0	1	DCAF	
Nc1ncnc2c1ncn2[C@@H]1O/C(=C(/F)Cl)[C@H](O)[C@@H]1O	27728274	XGUNXKSUYDVKHT-IYGWOWASSA-N	301.665	0.037	0	1	DCAF	
COCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	34525698	OUZXWGYXTKYDND-UHFFFAOYSA-N	300.292	0.166	0	1	DCAF	
OC[C@H]1O[C@@H](n2c(Cl)nc3ccc(Cl)cc32)[C@H](O)[C@@H]1O	32139431	FFOVOHLMYHGZTB-GWOFURMSSA-N	319.144	0.955	0	1	DCAF	
Cn1c2c(c3ccccc31)/C(=C1\N=C(N)NC1=O)CCNC2=O	49734151	VIUAHGDCCYZIKV-XFXZXTDPSA-N	309.329	0.467	0	1	DCAF	
CON1C(=O)[C@@]2(C[C@@H]3NC(=O)[C@@H]4C[C@H]2OC[C@H]34)c2ccccc21	238761617	NYOUCYQUKYVTEY-WJUWAYTRSA-N	314.341	0.756	0	1	DCAF	
CCOC(=O)c1c(C)[n+]([O-])c2ccc(C(=O)OC)cc2[n+]1[O-]	96911068	JDYQSAISIRHBNZ-UHFFFAOYSA-N	306.274	0.378	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cccc(Br)c2[nH]1	586885642	CSDRSKDTXFKWJA-SFYZADRCSA-N	301.096	0.804	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccccc1F	169353680	ZUFKPTODUXVTSQ-RYUDHWBXSA-N	321.308	0.668	0	1	DCAF	
CCOC(=O)[C@H](NC(=O)c1cccc(NC=O)c1O)[C@@H](C)O	2356383605	RXPVGQMHHCYAKH-LDYMZIIASA-N	310.306	0.003	0	1	DCAF	
CCC[C@@]1(C(=O)OC)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	20150391	VKWUBLVZBOKIQT-XSUJLISDSA-N	320.345	0.867	0	1	DCAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)=C(O)O	69488294	ODUHJCCSDGRGKG-JTQLQIEISA-N	310.306	0.528	0	1	DCAF	endogenous,in-vitro
N[C@@H](Cc1ccc(Br)cc1S(=O)(=O)O)C(=O)O	49069146	IIJDVBQIPONQBE-ZETCQYMHSA-N	324.152	0.650	0	1	DCAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NC1CCC1	95677460	RGLUKSSVDYQFDC-MGPQQGTHSA-N	308.378	0.256	0	1	DCAF	
CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O	253637269	DUOQYMIAHQYRQT-GQTRHBFLSA-N	317.708	0.110	0	1	DCAF	
NC(=O)c1cccc(C[C@H](N)c2nc3c(O)nc(O)nc3[nH]2)c1	587259643	GMXXREAEIZJEAH-QMMMGPOBSA-N	314.305	0.106	0	1	DCAF	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2c(O)nc(O)nc2[nH]1	586961368	HUAXTPILYGXUTP-GSVOUGTGSA-N	321.322	0.695	0	1	DCAF	
CCS(=O)(=O)c1ccccc1-c1nc2c(O)nc(N)nc2[nH]1	586921560	CPSHCRRJCMQHLD-UHFFFAOYSA-N	319.346	1.101	0	1	DCAF	
O=C(O)Cc1ccc(Cc2nc3c(O)nc(O)nc3[nH]2)cc1	587961997	PKYPROKWXNZGIK-UHFFFAOYSA-N	300.274	0.982	0	1	DCAF	
O=P(O)(O)C(F)(F)COCC(F)(F)P(=O)(O)O	13556018	IJORJSXBJKPDPO-UHFFFAOYSA-N	306.041	0.544	0	1	DCAF	
C[C@@H](n1ncnn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	5769	PUVPKKMSEHYRJA-NOZJJQNGSA-N	321.291	0.692	0	1	DCAF	
COC(=O)[C@]1([C@H](O)[C@@H]2C=CCCC2)NC(=O)[C@@H]2CCO[C@@]21C	2356383016	WDIRUGQHYYJBHM-KPNNVRJVSA-N	309.362	0.540	0	1	DCAF	
N=C(N)NCCCCNS(=O)(=O)c1cccc2cnccc12	27524285	JFPRQPDHSJVMHK-UHFFFAOYSA-N	321.406	0.776	0	1	DCAF	
O=C1c2cc3c(cc2[C@@H]2[C@H](O)[C@H](O)C[C@@H]4CCN1[C@H]42)OCO3	2356593343	IFPUERIWYQEXME-AUTZUWRUSA-N	303.314	0.469	0	1	DCAF	
O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@H](O)C2	2356617264	WKWYQIDUKNRVJL-COXVUDFISA-N	302.326	0.736	0	1	DCAF	
CN1[C@H]2C[C@H]3C[C@H]1[C@@H](O3)[C@H]2OC(=O)[C@](O)(CO)c1ccccc1	2356680161	XPSOWKZBQQGOCO-DOAAZLQMSA-N	319.357	0.022	0	1	DCAF	
CCC(CC)C(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OCC(=O)OC	2356821770	GEOXIMOFAAGLKL-MHDGFBEUSA-N	315.366	0.263	0	1	DCAF	
C[C@@H]1CNc2c(NCCC(C)(C)C)c(=O)n(CCN)c(=O)n21	82211900	IGKLBAJEJLPZJT-SNVBAGLBSA-N	309.414	0.803	0	1	DCAF	
COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1	40951958	GQLLWGBKHIKKDT-UONOGXRCSA-N	311.426	0.648	0	1	DCAF	
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCc1ccccc1	96917875	JZQDODPYLJNGAI-HNNXBMFYSA-N	322.405	0.231	0	1	DCAF	
CC1(C)[N+]([O-])=c2ccc(COc3cccc(C=O)c3)cc2=[N+]1[O-]	299834289	RXNFKBZLFWYOQF-UHFFFAOYSA-N	312.325	0.806	0	1	DCAF	
C[C@@H](F)[C@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963216381	BZUVILYEAMWYPA-UXFCWIETSA-N	306.341	0.741	0	1	DCAF	
O=C1c2c(cc3c(c2O)OCO3)[C@@H]2[C@H](O)[C@@H](O)C=C3CCN1[C@H]32	136410116	BBPYFOPGWQNXID-LOHPEHISSA-N	317.297	0.094	0	1	DCAF	
NC(=O)c1cc[n+](-c2ccc(-[n+]3ccc(C(N)=O)cc3)o2)cc1	45368761	AOWJFDMBBGDIOU-UHFFFAOYSA-P	310.313	0.031	0	1	DCAF	
Cn1cc(CCC(=O)N[C@@H](C2CCNCC2)C2CC(O)C2)cn1	230548145	QHCDJJLKQQIODD-DQPZFDDXSA-N	320.437	0.608	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CN1C(=O)COCC1=O)O2	587392080	QPCRDROGHNGTFH-MRXNPFEDSA-N	318.329	0.687	0	1	DCAF	
OC[C@@H]1O[C@H](Oc2ccc3ccccc3c2)[C@H](O)[C@H](O)[C@H]1O	2556631	MWHKPYATGMFFPI-RBZJEDDUSA-N	306.314	0.019	0	1	DCAF	
Nc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@@H]54)[C@H]3C2=O)cc1	101399374	OYWPHBXBTYXLIT-JRULLXGZSA-N	323.352	0.967	0	1	DCAF	
COc1ccc(OC)c(S(=O)(=O)N[C@@H]2CCN(C#N)C2)c1	66066027	SRQKADSCZJGWOI-SNVBAGLBSA-N	311.363	0.537	0	1	DCAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H](C(C)C)NC1=O	2356623058	RPYZLCATMNZSON-RWMBFGLXSA-N	311.426	0.813	0	1	DCAF	
O[C@@H]1[C@H](O)CN[C@@H]1CNCC1CCN(Cc2ccccc2)CC1	26502024	DRPOVXNOVAPPSV-KURKYZTESA-N	319.449	0.182	0	1	DCAF	
N[C@@H](CSC(=O)Nc1cccc(S(=O)(=O)O)c1)C(=O)O	149335893	JRIBRMZQTXFDHT-QMMMGPOBSA-N	320.348	0.610	0	1	DCAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2c(N)ccnc2[nH]1	586938076	IPEHNVMLCDDECS-ZETCQYMHSA-N	321.366	0.313	0	1	DCAF	
CCOC(=O)C(C(=O)OCC)=C1N[C@H](C(=O)OCC)CS1	5811558	WBZMUIWKYUSFSI-QMMMGPOBSA-N	317.363	0.592	0	1	DCAF	
C/C(=C/C=C/[C@H](C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O	3872368	VZFRNCSOCOPNDB-MNFLKULHSA-N	311.334	0.973	0	1	DCAF	in-vitro
NS(=O)(=O)c1ccc(C(=O)OCCCCO[N+](=O)[O-])cc1	71340629	JUGWLMZZNPHMLT-UHFFFAOYSA-N	318.307	0.479	0	1	DCAF	
CO[C@H]1NC(=O)N(S(=O)(=O)c2ccc(Cl)cc2)[C@@H]1OC	73315431	GWXCFIHUVWCGDF-NXEZZACHSA-N	320.754	0.999	0	1	DCAF	
Cn1c(=O)c2c(nc3n2CCN3C2CCCCC2)n(C)c1=O	95579454	HRBBCJVEDBRVEG-UHFFFAOYSA-N	303.366	0.586	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)C(=O)N[C@@]12CCOc1ccc(F)cc12	13820652	XVQHCPUZEQPNIW-IAQYHMDHSA-N	307.277	0.682	0	1	DCAF	
CN1[C@H]2CCN[C@@H]2C(=O)NC[C@H]1CCC(=O)Nc1ccccc1	2356820392	FKKIGEIUVVCYBH-YCPHGPKFSA-N	316.405	0.566	0	1	DCAF	
COCCOC(=O)[C@@H]1C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O	136993934	PJHZHXYVSKXHCV-RCBQFDQVSA-N	319.313	0.039	0	1	DCAF	
C[C@@H]1C(=O)O[C@H]2CCN3CC=C(COC(=O)[C@H](O)[C@@H](C)[C@H]1C)[C@@H]23	238740397	GFXWTYYPYYHXDK-MIEIIINRSA-N	323.389	0.739	0	1	DCAF	
N[C@H](Cc1nc2ccccc2nc1CP(=O)(O)O)C(=O)O	13861298	QKDTVZWQNXQUSK-SSDOTTSWSA-N	311.234	0.262	0	1	DCAF	
CN(C)C(=O)[C@H]1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]1O2	1857605024	JAQUUAKMGMJRKB-UBHSHLNASA-N	324.402	0.553	0	1	DCAF	
N[C@@H](CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O	69486576	OENXQSMWQGKVHG-JTQLQIEISA-N	319.317	0.914	0	1	DCAF	endogenous,in-vitro
N=C(N)NCCC[C@@H](NC(=O)c1c[nH]c2ccccc12)C(=O)O	14517376	KUCNFTSTXGUFOR-GFCCVEGCSA-N	317.349	0.614	0	1	DCAF	biogenic
CCS[C@@H]1[C@H](SCC)[C@@H](CO)O[C@H]1n1cc(CO)nn1	45340227	SXDBTGPEGZEDQL-DDHJBXDOSA-N	319.452	0.904	0	1	DCAF	
Cc1cncc2nc(CCc3nc(N4CCCC4)nn3C)nn12	142845837	BZAJFYLFGGRRBB-UHFFFAOYSA-N	312.381	0.947	0	1	DCAF	
CNC[C@@H]1Oc2c(N)cccc2C(=O)N([C@H](C)CO)C[C@H]1C	95854018	CZXYLKJVFUIZEK-GYSYKLTISA-N	307.394	0.708	0	1	DCAF	
CC(C)=CCC/C(C)=C\CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257532966	RMMXLHZEVYNSJO-ARIBZMOSSA-N	316.394	0.496	0	1	DCAF	endogenous,in-man
CCN(/C=C/N(C)C)C(=O)CNCc1cc(C(=O)O)ccn1	263620993	RTKGUAPXWDCFNW-BQYQJAHWSA-N	306.366	0.751	0	1	DCAF	in-vitro
COc1cc2c3c(c1)O[C@@H](c1c(N)nc(O)nc1O)[C@@H](C2)C3=O	587432678	KIHNGYICCYWCJM-JVXZTZIISA-N	315.285	0.967	0	1	DCAF	
CN(C)C(=O)c1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1	587971085	SFMABAZVIDCCQW-QWRGUYRKSA-N	317.301	0.764	0	1	DCAF	
Cn1c(N2CCOC[C@H]2CF)nc(-c2ncncc2F)cc1=O	169711972	ZEYGZDLKLBWSRR-SECBINFHSA-N	323.303	0.551	0	1	DCAF	
CC(C)NC(=O)NC[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O	2356365458	MKAYCIKXSUEMGV-MELADBBJSA-N	308.382	0.007	0	1	DCAF	
CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NC(C)C)O[C@H]2[C@@H]1O	2356290203	LVZKNIZJJXWBNN-GGUBGCTKSA-N	300.399	0.185	0	1	DCAF	
CN(C)CCNC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)O	49109374	RJEAANOBYHNHKI-CABCVRRESA-N	319.405	0.497	0	1	DCAF	
COC(=O)[C@@H]1c2cc3c(O)nc(O)nc3nc2C[C@H]1C(=O)OC	587558646	BKONXKNFFLNOMN-HZGVNTEJSA-N	319.273	0.038	0	1	DCAF	
CCCNc1nc(O)n(O)c(=O)c1C(=O)NCc1ccccc1	1857621183	CYGKIANEXHVONT-UHFFFAOYSA-N	318.333	0.938	0	1	DCAF	
Cc1nc2[nH]c(=O)c(=O)[nH]c2cc1I	26660861	ZSDXFPYVSKYWPP-UHFFFAOYSA-N	303.059	0.524	0	1	DCAF	
CC=C1C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@](C)(O)[C@@H]1C)[C@@H]23	2356747733	SQFFOHCUTFIJIZ-OEFWNQGBSA-N	323.389	0.883	0	1	DCAF	
N[C@@H](CC[P@](=O)(O)[C@@H](O)c1ccc([N+](=O)[O-])s1)C(=O)O	147678098	YEPPHAQTFJVTKS-SSDLBLMSSA-N	324.251	0.720	0	1	DCAF	
NC(=O)CN1CCC[C@@](CCCc2ccccn2)(C(N)=O)C1	299850776	NPGCOQLZGIPXBF-MRXNPFEDSA-N	304.394	0.457	0	1	DCAF	
O=C([C@H]1CCOC1)N1C[C@H]2CN(Cc3cccnc3)C(=O)[C@@H]2C1	299843236	OUVMCXROQQGPEK-RRFJBIMHSA-N	315.373	0.535	0	1	DCAF	
CCCNc1nc2c(N)ncnc2n1[C@@H]1SC[C@@H](O)[C@H]1O	653857932	HDKSIGNGSHYDTG-AZTOOPQRSA-N	310.383	0.198	0	1	DCAF	
Nc1cccc2ccc3c(c12)C(=O)N(CC(=O)O)S3(=O)=O	11536240	RRBWWXCDDOIRQG-UHFFFAOYSA-N	306.299	0.651	0	1	DCAF	
C[C@@H]1O[C@H](CCO)C[C@@]23O[C@@]12C(=O)c1c(O)cccc1C3=O	14612172	VUCSGPSHJHKCFN-XMGBLKMYSA-N	304.298	0.839	0	1	DCAF	biogenic
Cn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21	4238396	FZSOTQAVRWGMRD-UHFFFAOYSA-N	322.372	0.800	0	1	DCAF	
CO[C@H]1CC(=O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@H](C)O1	2356415493	MSPRUHVHCMWMJI-JVOGKAHLSA-N	304.339	0.233	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@H]2O)nn1C	2356312300	NQOMVCXIFJAPMQ-SPWCGHHHSA-N	316.361	0.131	0	1	DCAF	
O=C(O)[C@H]1CN([C@@H](c2ccccc2)P(=O)(O)O)CCN1	58609140	IQVRRMXXZQMFLA-GHMZBOCLSA-N	300.251	0.221	0	1	DCAF	
CC(C)(C)CC(=O)O[C@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	26851291	NWZIMBCJMGLFCD-JUJYEKSXSA-N	318.366	0.564	0	1	DCAF	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NCC1CC1	95904462	QYALOBJTBZUGNB-MCIONIFRSA-N	310.394	0.337	0	1	DCAF	
O=C1N[C@H](Cn2nc3ccccn3c2=O)N[C@@H]2C[C@H](F)CC[C@H]12	618013323	QMHMDUNJJFOUTF-WRWGMCAJSA-N	319.340	0.048	0	1	DCAF	
C[C@H]1CN(S(C)(=O)=O)C[C@]12CCN(Cc1cccnc1)C2=O	299843704	WUGWWSDMKKVONR-SWLSCSKDSA-N	323.418	0.712	0	1	DCAF	
O=C1C[C@@H]2OCC[C@]23O[C@@H]2[C@H](C(=O)C[C@@H]4OCC[C@@]42O)[C@@H]3C1	2356442761	OLMMLZKKSGZLQH-JXXOWIBRSA-N	308.330	0.001	0	1	DCAF	
O=C1C=C2C=C[C@H](O)C[C@]2([C@]23C=C[C@H](O)C[C@H]2CC(=O)O3)O1	2356467356	NOOSYYOKYXJNMX-IKUJJKIKSA-N	304.298	0.152	0	1	DCAF	
CCOC(=O)N1CCCn2nc(C(=O)NCCN(C)C)cc2C1	65534812	MLGYUKNFFXHCJL-UHFFFAOYSA-N	323.397	0.537	0	1	DCAF	
O=c1c2cc(O)ccc2ncn1C[C@@]1(O)C[C@@H]2NCCC[C@@H]2O1	27440644	DLDLHKRGFDFNCS-OFQRWUPVSA-N	317.345	0.332	0	1	DCAF	
O=C(C[C@]12CC[C@@H](O)[C@@]1(CO)COC2=O)c1cc(O)ccc1O	2356728827	VPMBQAULVONHEM-VNQPRFMTSA-N	322.313	0.347	0	1	DCAF	
NC(=O)[C@@H]1CCCN(CCn2cnc3ccsc3c2=O)C1	32541271	CJASCHMMRAYRLA-SNVBAGLBSA-N	306.391	0.655	0	1	DCAF	
Cc1ccccc1[C@H]1CC[C@](C(=O)O)([C@@H](O)[C@@H](N)C(=O)O)N1	40835693	JWJMCVQGIPNVMQ-MCYUEQNJSA-N	308.334	0.016	0	1	DCAF	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCC1CC1	95677388	MSNHHRRUCLPTHC-RBSFLKMASA-N	324.421	0.728	0	1	DCAF	
N=C(N)NCCC[C@H](NC[C@@H]1CCc2ccccc2C1)C(N)=O	13440164	WXNIDMDUUHBNTE-DOMZBBRYSA-N	317.437	0.498	0	1	DCAF	
N[C@@H](Cc1nc2ccccc2nc1/C=C/P(=O)(O)O)C(=O)O	13861304	FQLTVGQPTTUPKV-GJIOHYHPSA-N	323.245	0.733	0	1	DCAF	
O=c1[nH]c(N2CCC[C@@H](CO)C2)c(Br)c(=O)[nH]1	14972649	YUXQJAVLCFEZCS-ZCFIWIBFSA-N	304.144	0.034	0	1	DCAF	
Cc1ccc2c(c1O)N[C@@H](O)[C@@H]1CC(C=CC(N)=O)=CN1C2=O	2356539648	VGQOVCHZGQWAOI-NHYWBVRUSA-N	315.329	0.584	0	1	DCAF	
COC(=O)C1=NN=C(C(=O)OC)[C@@]2(C)c3ccccc3N[C@H]12	36381843	SMZNYZXQVZHKFU-ABAIWWIYSA-N	301.302	0.895	0	1	DCAF	
CO[C@@H]1CN(C)S(=O)(=O)[C@@]12CCN(Cc1ccccc1)C2	299852452	SHUDWSGIWNNWIW-HUUCEWRRSA-N	310.419	0.921	0	1	DCAF	
COC(=O)[C@@H]1C(=O)Cc2nc3nc(O)nc(O)c3cc2[C@H]1C	587560182	XOEWZZIOUYORKT-FWOIEVBISA-N	303.274	0.454	0	1	DCAF	
COC(=O)C[C@H](C)Cc1nc2cccc(S(N)(=O)=O)c2[nH]1	587784452	HECTYBZDWBOKAN-MRVPVSSYSA-N	311.363	0.952	0	1	DCAF	
O=C(O)c1cccc2c1CCN[C@@]21CC[C@@H]2[C@@H](C(=O)O)NC[C@H]21	963124934	RGNJYOUMHRZQJT-SYEQVDHESA-N	316.357	0.808	0	1	DCAF	
C[C@H](O)[C@H](C[C@H]1N[C@@H](C(=O)O)CS1)SC[C@H](C)C(=O)O	1772602431	FMBQDFZIWBPYNE-CIQUZCHMSA-N	323.436	0.696	0	1	DCAF	
CNC(=O)c1cnc2sc(N3CCC(C)CC3)nn2c1=O	8603018	LWLJUPIWYLPENS-UHFFFAOYSA-N	307.379	0.747	0	1	DCAF	
O=C(N[C@H](Cn1cncn1)CP(=O)(O)O)c1ccccc1	26170202	GOEZJXHWQUQGEI-LLVKDONJSA-N	310.250	0.254	0	1	DCAF	
COC(=O)C1=C(C)N[C@]2(C)O[C@@](C)(O)[C@@H](C(C)=O)[C@@]12C(C)=O	195456274	GUXWHVKCXPPRLQ-NMFUWQPSSA-N	311.334	0.272	0	1	DCAF	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)NC1CCC1	95903589	XFXJILUOKJEPJR-SOUVJXGZSA-N	324.421	0.870	0	1	DCAF	
COC(=O)c1cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2cn1	587969972	CMNPUAXDFYTUJI-IUCAKERBSA-N	305.246	0.243	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc2nc([C@]3(N)CCOC3)[nH]c2c1	587248196	HVRRDMQDBHTWTR-ZDUSSCGKSA-N	310.379	0.388	0	1	DCAF	
CNS(=O)(=O)NCc1nc2ccnc(Br)c2[nH]1	586942970	SPDGXHYAOHAYEN-UHFFFAOYSA-N	320.172	0.274	0	1	DCAF	
COCCNC(=O)Nc1cc2[nH]nc(N3CCOCC3)c2cn1	1772621583	BVGAZKAOAHABGH-UHFFFAOYSA-N	320.353	0.562	0	1	DCAF	
Cc1cc(=O)oc2cc(OC[C@H](O)Cn3nnnc3C)ccc12	1857545199	QPPLWFLLVPCWPD-LLVKDONJSA-N	316.317	0.836	0	1	DCAF	
N[C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)=C(O)O	100386831	MBWUVIWVQOOVHB-LBPRGKRZSA-N	302.334	0.924	0	1	DCAF	endogenous,in-vitro
CCOC(=O)[C@@H]1CCCCN1C(=O)C(=O)[C@@]1(O)CCCCO1	26949717	ZHZPGEYPQOWIHH-XHDPSFHLSA-N	313.350	0.389	0	1	DCAF	
COc1c2c(cc3c1OCO3)[C@]13CCN(C2)[C@H]1C[C@@H](O)C[C@@H]3O	238765011	KCNHESDRNJNLEV-DNTWLQNVSA-N	319.357	0.765	0	1	DCAF	
OC[C@@H]1O[C@H](SCCCc2ccccc2)[C@H](O)[C@H](O)[C@H]1O	253713810	XIEHARDFMWBINW-VQJWOFKYSA-N	314.403	0.152	0	1	DCAF	
COC[C@H](C)NC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C	618013396	XEFDGMMVWCVFGC-OZTPJHRESA-N	320.393	0.346	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3c(N)ccnc3[nH]2)CC1	586956166	XTWWNMCPOXLJRB-UHFFFAOYSA-N	310.383	0.184	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(Br)c(F)c2[nH]1	586893668	WIOJCHKKCIEYKM-HTQZYQBOSA-N	319.086	0.943	0	1	DCAF	
COc1cc(/C=C/C(=O)NCCCC[C@@H](N)CN)ccc1O	1772621526	OEMLNEYWYLURBS-STMXVASLSA-N	307.394	0.987	0	1	DCAF	
O=C(NCCNC[C@H](O)COc1ccccc1O)[C@@H]1CCCO1	29217032	MPXWTTVUPNMBID-WFASDCNBSA-N	324.377	0.017	0	1	DCAF	
CCN(CC)CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCC3	101978140	BVHYKVJBNVOEFK-UHFFFAOYSA-N	317.393	0.744	0	1	DCAF	
CCOC(=O)[C@@]1(c2ccccc2)C[C@H]1CN(CCO)CCO	26971116	BMGOIBOIPWPBEJ-DOTOQJQBSA-N	307.390	0.794	0	1	DCAF	
CO[C@@H]1CC[C@@]23c4cc5c(cc4[C@H](O)N(C[C@@H]2O)[C@@H]3C1)OCO5	15266271	KIDRHJXPHHUPAQ-HAULQKHUSA-N	319.357	0.902	0	1	DCAF	biogenic
CS[C@@H]1[C@@H](NCc2ccc(Cl)cc2)[C@@H](O)[C@@H](O)[C@H]1O	89455485	KQEFCFOFAIYMGT-ZOLYEBIHSA-N	303.811	0.626	0	1	DCAF	
CCOC(=O)/C(=C\N(C)C)c1ccc2c(O)nc(O)nc2n1	587371049	ZVVXGDPLJXUFGS-CLFYSBASSA-N	304.306	0.902	0	1	DCAF	
Fc1cnc(N2CCO[C@H]3CN(C[C@H]4CCOC4)C[C@H]32)nc1	107801960	KALXJZXZULOKGH-BNOWGMLFSA-N	308.357	0.542	0	1	DCAF	
OC[C@H]1O[C@@H](SCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	27766921	XIEHARDFMWBINW-MRLBHPIUSA-N	314.403	0.152	0	1	DCAF	
CCCN1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)N(C)C	95881726	OCXQXADZMXZZGR-DDUYRFODSA-N	319.405	0.310	0	1	DCAF	
CCCCCCNC(=O)n1cc(N2CCOCC2)c(=O)[nH]c1=O	95590624	RGKUHRPLIWRTSV-UHFFFAOYSA-N	324.381	0.511	0	1	DCAF	
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)c1ccccc1	96902544	FPLZUDXEDFSXOE-XHVZSJERSA-N	308.334	0.250	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@H]1O	2356287807	QDHIMCCZPSZXJT-IJEWVQPXSA-N	321.421	0.852	0	1	DCAF	
Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC3CCOCC3)[C@H]2O)n1	2356294159	ANDZHHXMVXHKQX-LJIZCISZSA-N	323.393	0.294	0	1	DCAF	
CCC[C@H](O)CC=C[C@H](O)CCCC(=O)OC[C@@H](O)CO	2356323654	CUOKNSVYRXIMDF-IHRRRGAJSA-N	304.383	0.521	0	1	DCAF	
O=C(Nc1nnn[nH]1)c1cc(=O)n2c(n1)sc1ccccc12	27653612	CSRKHLJMFRNKFP-UHFFFAOYSA-N	313.302	0.675	0	1	DCAF	
NC1=N[C@]23CCCN2C(=O)c2[nH]cc(Br)c2[C@@H]3N1	13450507	YVIYYIINOVTGCN-GZMMTYOYSA-N	310.155	0.682	0	1	DCAF	biogenic
CO[C@H]1C=C2[C@@H](O)CN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@H]23)OCO5	238736206	GPNGHAHASCWLMV-VHNVRGPLSA-N	317.341	0.374	0	1	DCAF	
CC(C)CNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C	618012506	MWKVWRZNCLHVHU-TYNCELHUSA-N	304.394	0.967	0	1	DCAF	
COC(=O)Cn1cc(CN2C(=O)COc3ccccc32)nn1	1772570500	LUWZUYHKNBWLPJ-UHFFFAOYSA-N	302.290	0.377	0	1	DCAF	
OC[C@H]1O[C@@H](c2[nH]ccc2-c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	1772649509	WNBVKEWCQJZNMR-JZYAIQKZSA-N	305.330	0.197	0	1	DCAF	
COc1ccc(S(=O)(=O)c2coc(S(N)(=O)=O)c2)cc1	13727939	VXLVYFXPZGPXCT-UHFFFAOYSA-N	317.344	0.768	0	1	DCAF	
CCS(=O)(=O)Nc1ccc([C@H](O)Cn2cc[n+](C)c2)cc1	27734411	HCGKBHCKIUGEBJ-CQSZACIVSA-N	310.399	0.808	0	1	DCAF	
COC(O)=c1cc(C)cc2c1=C(O)c1c(ccoc(=O)c1=O)O2	2356857128	SGPODDXDUMJRES-UHFFFAOYSA-N	316.265	0.399	0	1	DCAF	
Cc1cn([C@@H]2CS(=O)(=O)c3ccccc3CO2)c(=O)[nH]c1=O	35995382	MLXUNTCERSKVGG-LBPRGKRZSA-N	322.342	0.348	0	1	DCAF	
O=c1cc(N2CCNCC2)nc2sc(-c3ccncc3)nn12	36380838	QXYFDORZSAWYDH-UHFFFAOYSA-N	314.374	0.623	0	1	DCAF	
COC(=O)C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1	95675454	GVTOYTHYWUUIIC-MJBXVCDLSA-N	305.330	0.664	0	1	DCAF	
CS(=O)(=O)/C=C\c1nc2ccc(S(C)(=O)=O)cc2[nH]1	586926236	MKJRIAZFPRKKDN-WAYWQWQTSA-N	300.361	0.982	0	1	DCAF	
CCOC(=O)CNc1nc(=O)c2c(=O)oc(Cl)cc2o1	1862900	QKSWMTWGVUUIHF-UHFFFAOYSA-N	300.654	0.770	0	1	DCAF	
O[C@@H]1[C@@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1	2356455092	GMRHDVDMPJFBCY-KHMAMNHCSA-N	302.334	0.094	0	1	DCAF	
C[C@@H]1CCc2nn(CC(=O)NCCN3CCOCC3)cc2C1	20415903	OKULPQQPSSOOOO-CYBMUJFWSA-N	306.410	0.456	0	3	DCAF	
O=C(c1ncccn1)N1C[C@@H]2CN(CC3CC3)CCO[C@@H]2C1	96110909	SZQQUFOMJPSVBR-UONOGXRCSA-N	302.378	0.659	0	1	DCAF	
CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@H](O)C3)cc21	169317691	OGHPOJKMUFCJLI-QMMMGPOBSA-N	321.308	0.583	0	1	DCAF	
N=c1cc(OCc2cn(-c3ccccc3)nn2)c2nn[nH]c2[nH]1	1857605263	FTFQUYQJLVOYPS-UHFFFAOYSA-N	308.305	0.925	0	1	DCAF	
CN(C)[C@H]1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1	45324660	JODJTZLGTGMBHR-NSHDSACASA-N	324.392	0.909	0	1	DCAF	
CN1[C@H]2C[C@H](OC(=O)/C=C/c3ccccc3)C[C@@H]1[C@@H](O)[C@H]2O	238736119	IZCQGLARMPGXJE-YHMYEYDTSA-N	303.358	0.810	0	1	DCAF	
Nc1ncc(-c2ccccc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1	299860667	GYHPDRMINATQTP-ZRJCITRHSA-N	316.361	0.240	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(OC(F)(F)F)cc2[nH]1	586888477	KOBXBFBUPWVSHH-SFYZADRCSA-N	306.196	0.940	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2cc(F)cc(Br)c2[nH]1	586885670	CXNRZNROVYBQEX-JGVFFNPUSA-N	319.086	0.943	0	1	DCAF	
CNC(=O)c1cc(-n2cnn(Cc3ccc(F)cc3)c2=O)n[nH]1	150012178	UYKHXPYWHGPAIQ-UHFFFAOYSA-N	316.296	0.304	0	1	DCAF	
Cn1c2c(c(=O)n1C)CN(C(=O)c1ccc(C(=O)O)cc1)CC2	1857594880	ARUGZPDALFGNNI-UHFFFAOYSA-N	315.329	0.621	0	1	DCAF	
CCCCCCC(=O)COC1=C(O)C(=O)O[C@H]1[C@H](O)CO	26251242	RCRCVTMRFZAQPQ-PWSUYJOCSA-N	302.323	0.591	0	1	DCAF	
CCn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCNCC3)nc21	26817308	ACYUZCPZMAAGRY-UHFFFAOYSA-N	317.349	0.106	0	1	DCAF	
CC1(C)O[C@H]2C=C[C@@H](NCc3c[nH]c4nc(N)nc(O)c34)[C@H]2O1	29471081	QYDWSOGBANQSFA-WCABBAIRSA-N	317.349	0.794	0	1	DCAF	
Nc1ncc(-c2ccc(F)cc2)nc1N1CCN(CCO)CC1	61908647	XSGOMTRSYCBQGJ-UHFFFAOYSA-N	317.368	0.979	0	3	DCAF	
CNC(=O)C1=C[C@H]2[C@H](C(=O)OC1)[C@](O)(CO)CC[C@@H]2C(C)C	473136124	XSOGBWIEZYYWSI-BRXULGCHSA-N	311.378	0.237	0	1	DCAF	
CCOC(=O)Cc1cc2c(O)nc(O)nc2nc1CCC(=O)O	587559790	OBYHTNILPBHVRL-UHFFFAOYSA-N	321.289	0.559	0	1	DCAF	
N[C@H](N=O)c1ccc2nc(CNCCNCC(=O)O)[nH]c2c1	587228550	FAXBUIJKDFDLNC-CYBMUJFWSA-N	306.326	0.050	0	1	DCAF	
COc1cc(OC)c(CN[C@@H](CC(=O)O)C(=O)O)c(OC)c1	1772648379	NTRBVPZOYSLWDP-JTQLQIEISA-N	313.306	0.730	0	1	DCAF	
CC1=C2C(=NC(N)=C(C(N)=O)[C@@H]2c2ccc(N(C)C)cc2)NN1	1857653425	KFJCCNGXFGFJTR-GFCCVEGCSA-N	312.377	0.286	0	1	DCAF	
NC(=O)Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2sccc21	426821	NSLCEPGXUGOTAN-UHFFFAOYSA-N	319.317	0.838	0	1	DCAF	
COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314	100054849	LHTAJTFGGUDLRH-HSWNMKBWSA-N	317.385	0.840	0	1	DCAF	world
CN(C)CCNC(=O)c1noc2ncnc(N3CCCC3)c12	9687992	YOAGNYBNGBFBCH-UHFFFAOYSA-N	304.354	0.509	0	1	DCAF	
OC[C@H]1O[C@H](n2cnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	26500109	XHSQDZXAVJRBMX-KKOKHZNYSA-N	319.144	0.955	0	1	DCAF	
COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@H](O)C=C3[C@H](O)CN(C2)[C@H]31	2356446203	BBMBFCIYMSUKHW-GYRMQKGHSA-N	319.357	0.008	0	1	DCAF	
Cn1cc([C@H](O)[C@H]2C(=O)N3C(C(=O)O)=C(C(C)(C)C)O[C@@H]23)nn1	26287233	SSWFAXDWVYORQF-DXBFQKDVSA-N	322.321	0.006	0	1	DCAF	
CN1CCN([C@H]2CN(CCc3ccccc3)S(=O)(=O)C2)CC1	96021087	KTMSBSJIFSGQMP-INIZCTEOSA-N	323.462	0.491	0	3	DCAF	
O=C(O)C[C@H](O)Cc1nc2nc(Br)c[nH]c-2n1	586891586	RLJCFGNIDIMWAC-SCSAIBSYSA-N	301.100	0.445	0	1	DCAF	
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2C[C@@H](O)CO	13740077	XOLURXZZWXSYJS-SNVBAGLBSA-N	301.306	0.216	0	1	DCAF	
Cc1nn(C)c2nnc(Nc3ccc(S(N)(=O)=O)cc3)nc12	169310135	AKDFFBCMTVZHDB-UHFFFAOYSA-N	319.350	0.458	0	1	DCAF	
OC[C@@H]1N[C@H](CSc2ccc3ccccc3c2)[C@H](O)[C@@H]1O	40449799	XQBCTHXMTMCBOJ-JJXSEGSLSA-N	305.399	0.986	0	1	DCAF	
CN1C[C@@H](O)COC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21	95887713	JDRFUATZRDBDCA-TUVASFSCSA-N	312.410	0.284	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@@H]([C@H](O)[C@@H](O)[C@H](C)O)CC2=O	587479623	IQWWJHIQQPUSFU-IAXYGJIASA-N	310.346	0.781	0	1	DCAF	
OC[C@@H](O)[C@@H](O)c1nc2cc(Br)cc(F)c2[nH]1	586887498	FLAUWGFTDFJWTC-VXNVDRBHSA-N	305.103	0.851	0	1	DCAF	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cnncc2[nH]1	586960073	VALGNBAKRAWNER-CYBMUJFWSA-N	319.346	0.822	0	1	DCAF	
CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1C(=O)N(C)C	13537101	OLTTXVKEAVBSNP-OLZOCXBDSA-N	313.398	0.720	0	1	DCAF	
COC(=O)NC(=O)C[C@@H]1C(=O)N(C)C(=O)c2ccc(OC)cc21	13601363	XOIQQUVGMFYPSK-NSHDSACASA-N	320.301	0.664	0	1	DCAF	
O=c1[nH]c(=O)n(COCCO)c2c1CNc1ccccc1S2	13741651	XTDACJNTXWRVFO-UHFFFAOYSA-N	321.358	0.580	0	1	DCAF	
CC(CO)(CO)N=c1nc(-c2ccncc2)[nH]c2cnccc12	1857615710	GASZFPAPBAGRFK-UHFFFAOYSA-N	311.345	0.664	0	1	DCAF	
CN1[C@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	19701707	STECJAGHUSJQJN-GAUPFVANSA-N	303.358	0.918	0	1	DCAF	
CC(=O)N1C[C@H]2CN(C(=O)C3CCOCC3)CCN2C(C)(C)C1	2356394895	IQXNITFVNXYKCH-OAHLLOKOSA-N	323.437	0.567	0	1	DCAF	
CC=C1C[C@H](C)[C@H](O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	2356542844	GDNOZPZFNGELHS-QOWREQOWSA-N	321.373	0.803	0	1	DCAF	
COc1cc(CN2C(N)=NC(N)=NC2(C)C)cc(OC)c1OC	72104755	BWICFPOYCOQXCJ-UHFFFAOYSA-N	321.381	0.894	0	1	DCAF	
O=C(O)C(=O)CC(=O)c1ccc(C(=O)CC(=O)C(=O)O)cc1	137566955	YNWWUDAZINNYPO-UHFFFAOYSA-N	306.226	0.140	0	1	DCAF	
N[C@@H](Cc1ccc2c(c1)[C@@H](C(=O)O)C[C@H](C(=O)O)N2)C(=O)O	85588176	QBBGWMASRQJPHL-ATZCPNFKSA-N	308.290	0.078	0	1	DCAF	in-vitro
C[C@@H]1COc2cc(N3CCN(C)CC3)ccc2S(=O)(=O)N1	96020876	YPQZRFDFZGFWJP-LLVKDONJSA-N	311.407	0.498	0	3	DCAF	
CC(C)CC(=O)O[C@H]1[C@@H]2OC(C)(C)O[C@@H]2O[C@H]1[C@H](O)CO	253635034	AZOOEWLTPKNPLI-GCJRFFTHSA-N	304.339	0.174	0	1	DCAF	
COCCOCCOCCOC(=O)Cn1cccc(C)c1=O	103248868	ZAJRBIDCPRXZQR-UHFFFAOYSA-N	313.350	0.380	0	1	DCAF	
CCc1nc2c(=O)n(CCCC(=O)O)c(=O)n(C)c2nc1CC	27998069	ADJPGFICKHLNGE-UHFFFAOYSA-N	320.349	0.480	0	1	DCAF	
C=C1O[C@]2(C=C[C@@H]3[C@H](C(=O)OC)[C@H](O)OC[C@H]32)C=C1[C@H](C)O	2356724842	ASFQTSHWRYZYNZ-FHEJFVEMSA-N	308.330	0.516	0	1	DCAF	
CNc1nc(Cl)c([S@](C)=O)c(N2CCN(C)CC2)n1	29239151	AJFSZJLEGZLTMU-LJQANCHMSA-N	303.819	0.661	0	1	DCAF	
CC(C)=CCC[C@@H](C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34256151	BGAILLKFXBSPRD-JXEZDRHFSA-N	318.410	0.576	0	1	DCAF	in-man
CCCCNC[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	34064821	VSMUQFAEQWNNML-BMFZPTHFSA-N	309.406	0.636	0	1	DCAF	
C[C@@H]1C(=O)NCCCN1C(=O)C[C@H](N)Cc1ccccc1F	40845769	XPWMTOHYUFNJOG-DGCLKSJQSA-N	307.369	0.823	0	1	DCAF	
CCC[C@H](O)CC=C[C@@H](O)CCCC(=O)OC[C@@H](O)CO	2356323656	CUOKNSVYRXIMDF-MJBXVCDLSA-N	304.383	0.521	0	1	DCAF	
Nc1nccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)n1	101030439	BJVYJDROMSMOEE-UHFFFAOYSA-N	320.374	0.747	0	1	DCAF	
CCOC(=O)OC[C@@H](CO)CCn1cnc2cnc(N)nc21	27089593	CQRWPNMDVKKDOV-SECBINFHSA-N	309.326	0.580	0	1	DCAF	
CCCNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)S1	27628905	ZQBUKPZOZDBCII-YIZRAAEISA-N	324.410	0.588	0	1	DCAF	
C=C1O[C@]2(C=C[C@@H]3[C@H](C(=O)OC)[C@H](O)OC[C@H]32)C=C1[C@@H](C)O	2356724843	ASFQTSHWRYZYNZ-FRJWMGHWSA-N	308.330	0.516	0	1	DCAF	
NS(=O)(=O)c1c[nH]c(-c2nc3cc(C(=O)O)ccc3[nH]2)c1	586929807	JYYPJTUEEMCOTB-UHFFFAOYSA-N	306.303	0.904	0	1	DCAF	
CC(=O)c1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1	3893295	WLWJGPRGNXZVKI-LBPRGKRZSA-N	311.359	0.571	0	3	DCAF	
CN1[C@H]2CCN[C@H]2C(=O)NC[C@H]1CCC(=O)Nc1ccccc1	2356820391	FKKIGEIUVVCYBH-IJEWVQPXSA-N	316.405	0.566	0	1	DCAF	
Nc1cc2nc(CCc3ccc(S(N)(=O)=O)cc3)[nH]c2cn1	586930381	REFBWQNQHQZGAC-UHFFFAOYSA-N	317.374	0.973	0	1	DCAF	
OC[C@H]1O[C@H](CNc2ccc(Cl)c(Cl)c2)[C@@H](O)[C@@H]1O	169327401	CNSOZTCZYCNRHJ-DDHJBXDOSA-N	308.161	0.887	0	1	DCAF	
CC(C)NC(=O)NCCNC[C@@H](O)COc1ccc(O)cc1	26981469	WWXFIBPELQBOSX-CYBMUJFWSA-N	311.382	0.429	0	1	DCAF	
COC(=O)[C@@]1(O)C(Cl)=C[C@@H]2Oc3cccc(O)c3C(=O)[C@H]21	28637941	JYCCBDSKURVFFQ-YLGCSUCGSA-N	310.689	0.993	0	1	DCAF	
COCCn1c(=O)c(NC(C)=O)c2n(c1=O)C[C@@H](C(C)C)N2	82206696	ODPZSAPBMCWGIK-JTQLQIEISA-N	310.354	0.065	0	1	DCAF	
CCN1CCN(c2ncc(C)c(N[C@H](C)C(=O)OC)n2)CC1	82202657	CVOXESANXIIOKG-GFCCVEGCSA-N	307.398	0.900	0	1	DCAF	
Cc1nn([C@@H]2N[C@H]3[C@H](C(=O)NC(=O)N3C)N2C(C)C)c(C)c1C	618013261	QEWANCWBKQCRAD-YRGRVCCFSA-N	320.397	0.454	0	1	DCAF	
COC(=O)c1cc2nc(CCS(=O)(=O)N(C)C)[nH]c2cn1	586931790	KHOXSOJNTIGCOR-UHFFFAOYSA-N	312.351	0.178	0	1	DCAF	
CCOC(=O)C1=C(C)N(NC(N)=O)[C@@]2(O)CCCC(=O)[C@]12C	5828574	XYXQRAFHHCMRIC-ZIAGYGMSSA-N	311.338	0.170	0	1	DCAF	
CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2nc(C)cc2C)[C@H]1O	2356297390	SYWROQGYRDRJQL-DGTMBMJNSA-N	324.381	0.235	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@@H]3CC[C@@H](O)[C@H](O)[C@H]3O)ccc12	29403864	SOFOZJXMHRHQHD-OMNBBPDLSA-N	320.341	0.979	0	1	DCAF	
Nc1ncnc2c1ncn2[C@H]1O/C(=C(/F)Cl)[C@H](O)[C@H]1O	27728294	XGUNXKSUYDVKHT-WEZXNXDYSA-N	301.665	0.037	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@H]1N1CCCCC1	2356832941	IDWTXKJTBQBLJG-UUAJXVIYSA-N	319.405	0.510	0	1	DCAF	
N[C@H]1C[C@@H](N)[C@@H](O)C[C@H]1C(=O)Nc1ccc(-c2cnco2)cc1	40479430	HLUZSKIIXGWMFC-RQJABVFESA-N	316.361	0.706	0	1	DCAF	
COC(=O)C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	199225405	DYJWOTCHDJRYSB-ZLKJLUDKSA-N	323.320	0.803	0	3	DCAF	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3nc(N)ncc3[nH]2)c1	586937388	ZLCWOXSKRABPQC-UHFFFAOYSA-N	321.366	0.617	0	1	DCAF	
O=C(O)C1=N[C@H](C(=O)O)CC(/C=C/N2CCC[C@H]2C(=O)O)=C1	200699817	CCXPAUKIWRMEET-UTSBZEJYSA-N	308.290	0.358	0	1	DCAF	
CC(=O)N1C[C@H]2COCCN2C2(C1)CN(C1CCCCC1)C2	2356288350	BFHFGKARSRMFDE-INIZCTEOSA-N	307.438	0.936	0	1	DCAF	
CN1[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2	102474300	WTQYWNWRJNXDEG-IBEHDNSVSA-N	305.374	0.902	0	1	DCAF	
CCCSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@H]1O	34803633	SMSLFFRQRVMFGA-RFUOJGKKSA-N	323.422	0.418	0	1	DCAF	
CSC1=S=Nn2c1nc1ccc(S(N)(=O)=O)cc12	72187330	RQMLRBLXFGMTFD-UHFFFAOYSA-N	300.390	0.568	0	1	DCAF	in-vitro
N[C@H]1C[C@@H](N)[C@H](O)C[C@H]1C(=O)Nc1ccc(-c2cnco2)cc1	40479433	HLUZSKIIXGWMFC-XJFOESAGSA-N	316.361	0.706	0	1	DCAF	
COC(=O)CCNc1nc(N2CCC(C(N)=O)CC2)ncc1C	82203955	ZBIIDSNJAQZGMY-UHFFFAOYSA-N	321.381	0.462	0	1	DCAF	
C[C@@]1(CO)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@@H]1O	2356384340	FXOAJOJHPXOYTR-WFASDCNBSA-N	308.286	0.038	0	1	DCAF	
CC(=O)Cc1noc(C2=C(O)c3ccccc3S(=O)(=O)N2)n1	100800804	NCWDBMVNRAKVHU-UHFFFAOYSA-N	321.314	0.877	0	1	DCAF	
CN(C)C(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1	66103942	IBVHORRLRRTDTI-UHFFFAOYSA-N	317.263	0.490	0	1	DCAF	
Cn1c(=O)[nH]c(=O)c2[nH]c(-c3cnn(Cc4ccccc4)c3)nc21	29037257	ZZJVLBUDTBEOFR-UHFFFAOYSA-N	322.328	0.862	0	1	DCAF	
CO[C@@H]1[C@@H]2OC(C)(C)OC[C@@H]2O[C@@H]2[C@@H](OC(C)=O)OCO[C@@H]21	2356762098	YBGPLSDVJXDNLQ-ZSIRSIGDSA-N	318.322	0.182	0	1	DCAF	
C[C@H](F)[C@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963216380	BZUVILYEAMWYPA-UBOXLASSSA-N	306.341	0.741	0	1	DCAF	
O[C@](CN1CCOCC1)(Cn1cncn1)c1ccc(F)cc1F	1772647593	WBHIEMLMEMNRMW-OAHLLOKOSA-N	324.331	0.776	0	1	DCAF	
O=C(NC/C=C\Cn1cc(F)c(=O)[nH]c1=O)c1ccccc1	58583675	RBCDKXZRZZLDHU-PLNGDYQASA-N	303.293	0.662	0	1	DCAF	
COCCNC(=O)[C@H]1C[C@@H]2CCN(c3ncccn3)C[C@H]2O1	96066080	BVUPHYNUPZFXPP-YNEHKIRRSA-N	306.366	0.223	0	1	DCAF	
O[C@H]1[C@H](O)CO[C@@H](OCCOc2ccc3ccccc3c2)[C@@H]1O	96929400	ITAUOTVTCKDCIY-YYIAUSFCSA-N	320.341	0.674	0	1	DCAF	
O=C(C[C@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)Nc1ccccc1	95884993	HNHNYLHUAPMXTJ-JJXSEGSLSA-N	320.389	0.912	0	1	DCAF	
CO[C@@H]1CN(c2ccccc2)S(=O)(=O)[C@@]12CCN(C(C)=O)C2	299851634	HMYRQRXAVNONGP-HUUCEWRRSA-N	324.402	0.842	0	1	DCAF	
O=C1O[C@@H](CNO)CN1c1ccc(N2CCOCC2)c(F)c1	653780760	HTUWLZBHXPUKFI-NSHDSACASA-N	311.313	0.966	0	1	DCAF	
C[C@@H](n1cnnn1)[C@](O)(Cn1cncn1)c1ccccc1F	16570	GTCZBEVCZTYRIP-ZWNOBZJWSA-N	303.301	0.553	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1ccccn1	3905338	WYCYCWCNULVPLB-LFSVMHDDSA-N	312.329	0.968	0	1	DCAF	
[O-][n+]1onc(-c2ccccc2)c1CNCCCN1CCOCC1	29559648	HUICGOVSPBKTTH-UHFFFAOYSA-N	318.377	0.787	0	1	DCAF	
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@@H](O)[C@H](O)C(=O)O1	27073745	ZACUXJNBMSDSMR-ZNIROWQXSA-N	314.378	0.128	0	1	DCAF	
O=[P@]1(O)OC[C@H]2O[C@H](n3nc4ccccc4n3)[C@@H](O)[C@@H]2O1	27519227	OWWPIPMYEXKCJU-YTWAJWBKSA-N	313.206	0.205	0	1	DCAF	
CC(=C[C@H](O)[C@H](O)[C@](C)(O)C1CCC(CO)CC1)C(=O)O	2356762021	RXXXOLSHEDHXLP-YMIOJYKTSA-N	302.367	0.289	0	1	DCAF	
Nc1cc2c3c(cccc3c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	49037404	AIQPKXWIKLCGGM-LBPRGKRZSA-N	323.308	0.823	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(Br)c(O)c2[nH]1	586892382	SAOSAZZPDKPFJD-SFYZADRCSA-N	317.095	0.510	0	1	DCAF	
COC(=O)c1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2n1	587971231	WSBZWYIVFYQREV-YUMQZZPRSA-N	305.246	0.243	0	1	DCAF	
COCCc1c(OC)cc(C[C@H]2CN=C(N)N=C2N)cc1OC	13757652	ZUPNRVCYBHVECG-NSHDSACASA-N	320.393	0.737	0	1	DCAF	
CC(=O)NC[C@H](C)NC[C@H](O)COC(=O)c1ccccc1F	25969278	RTZXTYDLXKNRLU-JQWIXIFHSA-N	312.341	0.458	0	1	DCAF	
Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@@H]1O	2356657040	SCTOARNPLMCIHW-RYPNDVFKSA-N	320.349	0.303	0	1	DCAF	
CS(=O)(=O)Oc1ccc(S(=O)(=O)C[C@H]2CS2)cc1	66103114	LWHDLJDNHJFUSI-SECBINFHSA-N	308.402	0.914	0	1	DCAF	
Cc1cc(Nc2ccnc(NCc3cc(C(N)=O)no3)n2)n[nH]1	84730677	KOEAXAVGCYUVNR-UHFFFAOYSA-N	314.309	0.951	0	1	DCAF	
O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)NC1CCC1	95908094	JYVFWYLNIXQOMW-RDBSUJKOSA-N	310.394	0.480	0	1	DCAF	
Cn1ccnc1CN1CCN2C[C@H](Oc3cncnc3)C[C@@H]2C1	299841837	AANXQKVTRFJWST-ZIAGYGMSSA-N	314.393	0.548	0	1	DCAF	
COC(=O)[C@H]1Cc2nc3nc(O)nc(O)c3cc2[C@@H]1C(=O)OC	587558649	BKONXKNFFLNOMN-RCOVLWMOSA-N	319.273	0.038	0	1	DCAF	
CC(=O)CCCCCCn1cnc2c1c(=O)n(C)c(=O)n2C	13652405	UFHHVDWZKMRGMW-UHFFFAOYSA-N	306.366	0.973	0	1	DCAF	
O=C(O)C[C@@H]1CC[C@H](NC(=O)CCc2ccccc2)B(O)O1	200114047	AVBTXEKRRABNEN-STQMWFEESA-N	305.139	0.777	0	1	DCAF	
CCCNc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)S1	1538423	ZQBUKPZOZDBCII-VGMNWLOBSA-N	324.410	0.588	0	1	DCAF	
Cc1[nH]c(=O)[nH]c(=O)c1C(=O)N(CCO)Cc1ccccc1	1643224	WVLUZPWPPRRJPS-UHFFFAOYSA-N	303.318	0.006	0	1	DCAF	
CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356463076	NZNWCYFBFHHMLM-JEWKUQAESA-N	316.394	0.328	0	1	DCAF	
CC(C)=CCC[C@H](C)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34256145	BGAILLKFXBSPRD-IJOLSIAMSA-N	318.410	0.576	0	1	DCAF	in-man
CCCSC[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O	261168683	SMSLFFRQRVMFGA-PMEZXALUSA-N	323.422	0.418	0	1	DCAF	
OC[C@@H](O)[C@@H](O)c1nc2cc(Br)c(F)c(F)c2[nH]1	586892077	SAZCZXRFICDNAV-MLUIRONXSA-N	323.093	0.990	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2cc(Br)cc(F)c2[nH]1	586889489	MCHBRWXZEFODLK-JGVFFNPUSA-N	319.086	0.943	0	1	DCAF	
CNc1ncnc2c1ncn2[C@H]1C=C[C@H](COS(N)(=O)=O)C1	1639435	SCNCCIPFHLYYBM-IUCAKERBSA-N	324.366	0.205	0	1	DCAF	
CO[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1	2356503476	JCQJSMVHRGGBCY-ISOSDAIHSA-N	320.382	0.679	0	1	DCAF	
CCCCOC(=O)[C@H](O)[C@@](O)(Cc1ccc(O)cc1)C(=O)O	2356627183	ZJBCEOCLQVSOGP-WFASDCNBSA-N	312.318	0.455	0	1	DCAF	
COc1cccc(C=C[C@H](O)[C@@H]2OC(=O)O[C@H]2[C@H](C)O)c1CO	2356639466	RIMJYAIXPPJLSM-HLHNXRDNSA-N	324.329	0.846	0	1	DCAF	
COC(=O)c1cc2c3c(n1)c(=O)c(=O)c(Cl)c-3n(C)c2=O	73197818	ZHBMPSZYCAFPHY-UHFFFAOYSA-N	306.661	0.074	0	1	DCAF	
CC(C)=CCC[C@@H](C(=O)O)[C@@H]1CN(C[C@@H](O)CCO)C(=N)N1	96915259	YBDFOLPJANBFKD-XQQFMLRXSA-N	313.398	0.385	0	1	DCAF	
C[C@@H](N)CN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1	299854236	WLZTUDXWKFTASC-RISCZKNCSA-N	303.410	0.398	0	1	DCAF	
CCC(=O)N1CC(n2cc(-c3cc(C(=O)O)ccn3)nn2)C1	473135126	FTSVVHXKAPPORY-UHFFFAOYSA-N	301.306	0.832	0	1	DCAF	
CC(C)NC(=O)NC[C@@]1(COc2cnccn2)C[C@H](O)[C@H](O)C1	1857599916	FIFZQFKFKXMJQP-JYAVWHMHSA-N	324.381	0.065	0	1	DCAF	
COc1cccc(C(=O)N2C[C@H]3COCCN3C3(CNC3)C2)c1	2356345124	WDVVLIQVTFZRAJ-AWEZNQCLSA-N	317.389	0.194	0	1	DCAF	
Cc1c[nH]c2ncnc(N3CC[C@@](N)(CNC(=O)C(C)C)C3)c12	53298439	XWOXIQHSCKISQW-MRXNPFEDSA-N	316.409	0.946	0	1	DCAF	
CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@@H]2C[C@H](O)[C@@H](CO)[C@H]12	2356479440	PWJFLTCGPYRIGH-OEMOEHNSSA-N	300.351	0.414	0	1	DCAF	
CCCCOCCCNC(=O)CC(=O)N[C@H]1CCOC1=O	71318705	ABJWTJLWVOXLNV-NSHDSACASA-N	300.355	0.131	0	1	DCAF	
O=C1C=CC2(C=C1)c1cc(O)c(O)cc1[C@H](O)[C@@H]1OC[C@H](O)[C@@H]12	14857639	OUVOMGWEXGEQMR-YHUYYLMFSA-N	316.309	0.454	0	1	DCAF	biogenic
O=C1N[C@H](Cn2nnc3ccccc3c2=O)N[C@@H]2CCCC[C@@H]12	618012383	FXWPNCDFSBYDBY-MPKXVKKWSA-N	313.361	0.396	0	1	DCAF	
CCCC(=O)Nc1nc(N)nc2c1ncn2[C@H]1CO[C@@H](CO)O1	299841170	YIMAWRIGCWWULU-RKDXNWHRSA-N	322.325	0.011	0	1	DCAF	
Cc1c(Br)cnc2[nH]c([C@H](O)[C@H](O)CO)nc12	586892498	SVLQNYPZJQETHR-HTRCEHHLSA-N	302.128	0.415	0	1	DCAF	
CC[C@@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1	1772612896	DWDPXQPOOOEJJN-SECBINFHSA-N	301.350	0.486	0	1	DCAF	
COc1ccc(/C=c2\[nH]c(=O)/c(=C\c3ccccc3)[nH]c2=O)cc1	13361118	QMUALMJMQXNBIA-LZTIWXADSA-N	320.348	0.729	0	1	DCAF	
Nc1nc(C(=O)N2CCOCC2)cn2nc(-c3ccco3)nc12	28526637	NOLKRTSNFQPDNQ-UHFFFAOYSA-N	314.305	0.439	0	1	DCAF	
COc1cc(O)c2c(c1O)[C@H](O)[C@@H]1C[C@](C)(O)[C@H](O)C[C@H]1C2=O	2356606330	LNMXRONIHUOFQM-JXSSTMMZSA-N	324.329	0.474	0	1	DCAF	
CC(=O)OCN1c2nonc2N(COC(C)=O)c2nonc21	82053316	SZEUXXBTXINQPU-UHFFFAOYSA-N	310.226	0.083	0	1	DCAF	
Cc1ccc([C@H]2CNN=C2S(=O)(=O)Cc2nnc(N)o2)cc1	1772608410	QQXGTBDBNBFOBV-SNVBAGLBSA-N	321.362	0.576	0	1	DCAF	
CS(=O)(=O)Nc1cc([C@@H](O)CNC2CCC2)ccc1O	169332580	WAMFVXVGCIBKQB-ZDUSSCGKSA-N	300.380	0.939	0	1	DCAF	
CO[C@H]1C=C[C@]23c4cc5c(cc4[C@@H](O)N(C[C@H]2O)[C@H]3C1)OCO5	900843	ZSTPNQLNQBRLQF-XOWBOBJZSA-N	317.341	0.678	0	1	DCAF	
C[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)C3CCCCC3)CCN2C1=O	2356322539	NMXIYRNJJCBRPX-UHTWSYAYSA-N	307.394	0.561	0	1	DCAF	
CC(=O)NC[C@H]1CN(c2ccc(-n3nccn3)c(F)c2)C(=O)O1	28019804	BBDKNCCHNMTYCK-NSHDSACASA-N	319.296	0.868	0	1	DCAF	
CCOC(=O)C(=O)Cc1nc2nc(O)nc(O)c2cc1CC	587559566	KSYOUXXNZVAFKI-UHFFFAOYSA-N	305.290	0.673	0	1	DCAF	
C[C@H](C(=O)Nc1nncs1)N1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O	13139232	IEUCLRGZMXPIAP-ZJDVBMNYSA-N	318.358	0.672	0	1	DCAF	
CCN1c2ncc(-c3ccccc3)nc2C(N)=NS1(=O)=O	17893	FEEDQISISUONEB-UHFFFAOYSA-N	303.347	0.934	0	1	DCAF	
O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccn1	2356316224	NKBSDZWNBLUILH-FQKPHLNHSA-N	302.334	0.094	0	1	DCAF	
O=C(O)CN1C(=O)C(=O)N(CCc2ccccc2Cl)C1=O	29560358	CYUKKZZEQCMUSS-UHFFFAOYSA-N	310.693	0.758	0	1	DCAF	
COc1c(O)cc2c(c1O)C(=O)C[C@H](C[C@H](C)O)OC(=O)C2	2356751520	OEGGHLYZTCPVMW-CBAPKCEASA-N	310.302	0.918	0	1	DCAF	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2ccc(-n3cnnn3)cc2[nH]1	587970258	DQTNCCNKVWCKRP-ILWJIGKKSA-N	314.261	0.037	0	1	DCAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cnnc(O)c2[nH]1	587202025	AQBFBQGWZRVOKD-SSDOTTSWSA-N	306.326	0.137	0	1	DCAF	
COC(=O)[C@]1(CNC(C)=O)CC(=O)N(C)[C@@H]1c1ccccc1	203469963	AZRDKTFMGKMVJM-ZBFHGGJFSA-N	304.346	0.885	0	3	DCAF	
CCNc1nc(O)n(O)c(=O)c1C(=O)NCc1cccc(F)c1	1857615950	NPZDWIHCFGEWGZ-UHFFFAOYSA-N	322.296	0.687	0	1	DCAF	
O=c1c2ccccc2ncn1C[C@H](O)C[C@H]1NCCC[C@@H]1O	4636330	QGNITGLZWOVTKR-DFBGVHRSSA-N	303.362	0.260	0	1	DCAF	
C[C@@H](O)C(NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)=C(O)O	100388571	RKBHGGFPKKMJSV-LDYMZIIASA-N	305.334	0.820	0	1	DCAF	endogenous,in-vitro
Cc1ccc(CN2C[C@@H](O)CN(C(=O)C3CC3)CC2=O)cc1	105848296	HWWBBNVUVMWJLK-OAHLLOKOSA-N	302.374	0.937	0	1	DCAF	
CNc1nc(Cl)nc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O	28656163	ANLGHWMSNKUOET-NVMQTXNBSA-N	301.759	0.489	0	1	DCAF	
Nc1ncnc2c1ncn2[C@@H]1O/C(=C(\F)Cl)[C@H](O)[C@@H]1O	27724100	XGUNXKSUYDVKHT-BTQIAODASA-N	301.665	0.037	0	1	DCAF	
CN1C[C@H](O)COC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]21	95887715	JDRFUATZRDBDCA-ZQDZILKHSA-N	312.410	0.284	0	1	DCAF	
BC(=O)N[C@H](CC(C)C)C(=O)N[C@@H]1c2ccsc2C(=O)[C@H]1O	1857741891	CAHULOIFKJSUAG-BBBLOLIVSA-N	322.195	0.220	0	1	DCAF	
COc1nc(OC)nc(N2CCN(C(=O)c3ccco3)CC2)n1	2504069	HLVBEGKGYFHXEP-UHFFFAOYSA-N	319.321	0.444	0	1	DCAF	
Nc1nc(NC2CC2)cc(OCCOCP(=O)(O)O)n1	29567547	YFMQBIZYIZDNGD-UHFFFAOYSA-N	304.243	0.164	0	1	DCAF	
CC[C@H]1C(=O)CCCCN2CC[C@@]3(OC(=O)[C@@H](C)[C@@H]3[C@@H]1O)C2=O	238788771	VZKGMGRBYGXXIX-SHMJEEEOSA-N	323.389	0.907	0	1	DCAF	
O=C(O)C[C@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1	95907563	LEDRVDABTSGIIU-WQAKAFBOSA-N	311.309	0.939	0	1	DCAF	
COc1cccc2c(C)c(C(=O)N3CCNC[C@H]3C(N)=O)[nH]c12	299851528	NUEQVFLLMMUFNX-NSHDSACASA-N	316.361	0.384	0	1	DCAF	
Nn1c(S)nnc1-c1ccc(-c2n[nH]c(=S)n2N)cc1	45286205	MQKJSMDCQILRKE-UHFFFAOYSA-N	306.380	0.582	0	1	DCAF	
CCCn1c(=O)c(NC(=O)CCOCC)c2n(c1=O)[C@@H](C)CN2	82212394	GARPLPYTZZWBPP-JTQLQIEISA-N	324.381	0.772	0	1	DCAF	
O=C(O)c1ccc(OC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1	45497605	XRVWTDNCVUDCHB-SECBINFHSA-N	302.195	0.549	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccccc1F	169353679	ZUFKPTODUXVTSQ-VXGBXAGGSA-N	321.308	0.668	0	1	DCAF	
C[C@@]12C[C@@]34C[C@@]5(O[C@@]3(O1)[C@@]1(O)CO[C@@H](C1)C4=O)[C@@H]2CC[C@@]5(C)O	2356326670	YAHTYSQPIJMYGU-OWNLWUHXSA-N	322.357	0.285	0	1	DCAF	
c1ccc2c(c1)NC[C@H](CNCCCNC1=NCCCN1)O2	26580152	ZGEVFWPCYPHMFQ-ZDUSSCGKSA-N	303.410	0.778	0	1	DCAF	
C[C@@H]1O[C@H](OC(=O)c2cc3ccccc3[nH]2)[C@H](O)[C@H](O)[C@H]1O	2356659728	PRFUBIMQTZDEPA-SYKSHYIZSA-N	307.302	0.152	0	1	DCAF	
CC1(C)N=C(N)N=C(N)N1OC[C@@H]1COc2ccccc2O1	45167864	JWWVHWWBRYNHRW-VIFPVBQESA-N	305.338	0.439	0	1	DCAF	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cc3c(cc2[nH]1)OCCO3	587971077	SDTOAAZRSYXVKZ-JGPRNRPPSA-N	304.258	0.833	0	1	DCAF	
C/N=C(\NC)S[C@@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	200506737	UQHILZYUERPLEP-SNVBAGLBSA-N	321.358	0.955	0	1	DCAF	
CN1CCN(C(=O)[C@H]2CCC[C@H](N(C)C)CN(C)C(=O)C2)CC1	2356298851	GCYBDSXKAOTABE-GJZGRUSLSA-N	324.469	0.339	0	1	DCAF	
CC=C1C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@](C)(O)[C@H]1C)[C@H]23	2356747735	SQFFOHCUTFIJIZ-YRGUDCOPSA-N	323.389	0.883	0	1	DCAF	
O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12	35839442	XCUJUZNXFHRMEC-UMSGYPCISA-N	324.289	0.656	0	1	DCAF	in-vivo
N[C@@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO	95568653	UZCFPAZMYSFTCU-ZOWXZIJZSA-N	303.366	0.597	0	1	DCAF	
COCCN1CC[C@]2(CN(C(=O)c3ccc[nH]3)C[C@H]2C)C1=O	96070295	OPLAZLYGXSQGJW-MLGOLLRUSA-N	305.378	0.972	0	1	DCAF	
COC(=O)CCNS(=O)(=O)NC12CC3CC(CC(C3)C1)C2	653761007	VTCMCJLANOHVLB-UHFFFAOYSA-N	316.423	0.942	0	1	DCAF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(N)c(N)cc2[nH]1	587203094	HZVPHTPFDWRWDQ-LBPRGKRZSA-N	318.381	0.806	0	1	DCAF	
CN1CCN(c2ccc3nc([C@@]4(N)CCOC4)[nH]c3c2)CC1	587248933	ZMTHTPNCXHUSHS-MRXNPFEDSA-N	301.394	0.889	0	1	DCAF	
CCOC(=O)Cc1ccc2nc([C@H](O)[C@H](O)C(=O)O)[nH]c2c1	586887266	ILZRRAGHSNITTJ-NEPJUHHUSA-N	308.290	0.147	0	1	DCAF	
COCCN1CC[C@@H](CN2CCCN(c3ncccn3)CC2)C1	19790643	KSQAGTPXDRIVRT-INIZCTEOSA-N	319.453	0.957	0	1	DCAF	
Cn1c(=O)c2c(nc3n2CCN(c2ccccc2)C3)n(C)c1=O	1857545540	SBAAODLLBDANMV-UHFFFAOYSA-N	311.345	0.454	0	1	DCAF	
COC(=O)Cn1c(O)nc2cn(-c3ccc(C)cc3)c(=O)n21	1857587045	YCQAGNDHYOBHBD-UHFFFAOYSA-N	302.290	0.474	0	1	DCAF	
CN1CCN(c2ccc(N[C@@H]3CCC(=O)NC3=O)cc2)CC1	1167572735	GRQMMULSBXXEST-CQSZACIVSA-N	302.378	0.656	0	1	DCAF	
CC(C)(C)NC[C@@H](O)COc1cccc2c1C[C@@H](O)[C@H](O)C2	3831167	VWPOSFSPZNDTMJ-BPLDGKMQSA-N	309.406	0.635	0	1	DCAF	
NS(=O)(=O)c1cc2ccc(OS(=O)(=O)O)cc2s1	26573695	CJEYZYLJUGKZGT-UHFFFAOYSA-N	309.346	0.730	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@@H]3CC[C@@H](O)[C@@H](O)[C@@H]3O)ccc12	29410451	SOFOZJXMHRHQHD-BQGCOEIASA-N	320.341	0.979	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2cnc[nH]2)[C@@H]1O)c1cccs1	2356288184	XUARAPKKDGGNDT-MDZLAQPJSA-N	322.390	0.119	0	1	DCAF	
C[C@H]1Cc2cc3c(cc2C1)[n+]([O-])c(NCCN(C)C)n[n+]3[O-]	101965054	LPZNFJFMVMKABL-SNVBAGLBSA-N	303.366	0.210	0	1	DCAF	
COc1cccc(C=C[C@H](O)[C@@H]2OC(=O)O[C@H]2[C@@H](C)O)c1CO	2356639467	RIMJYAIXPPJLSM-JYBASQMISA-N	324.329	0.846	0	1	DCAF	
O=C1O[C@H]2[C@H](O)C[C@H]1[C@@H]1[C@H]2NC(=S)N1CC1CCCCC1	2356824687	GXKRJTNZIDTOBV-CLPYTZEMSA-N	310.419	0.800	0	1	DCAF	
CC(C)N(CCCC(=O)O)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1	13862536	JUAYSCHGXJCZSP-VHSXEESVSA-N	301.343	0.025	0	1	DCAF	
COC(=O)C1(C(=O)OC)C[C@@H](CO)C(=O)[C@H]1c1ccccc1	8682162	JVUJSBDSWMPUOC-NWDGAFQWSA-N	306.314	0.684	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@H]3CC[C@H](O)[C@H](O)[C@H]3O)ccc12	29403877	SOFOZJXMHRHQHD-PYTWLRIVSA-N	320.341	0.979	0	1	DCAF	
CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](O)[C@H]12	2356568269	JFNXUTBBANKVMU-FCRMAVPCSA-N	323.389	0.378	0	1	DCAF	
CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccncc2)[C@H]1O	2356835870	KVBNPZYHPICSCX-CWVYHPPDSA-N	307.394	0.366	0	1	DCAF	
N=C(N)Nc1ccc2[nH]c(=NCCN3CCOCC3)[nH]c2c1	1911572548	GUEKBGQUTZFSQX-UHFFFAOYSA-N	303.370	0.034	0	1	DCAF	
Nc1nc2c(ncn2/C=C2\C[C@]23CC[P@](=O)(O)OC3)c(=O)[nH]1	43122509	JFCZPOQIPQOUOE-NTYUQYKDSA-N	323.249	0.539	0	1	DCAF	
CO[C@H]1c2cc3c(cc2[C@@]24CCN1[C@@H]2CC[C@H](O)[C@H]4O)OCO3	95911222	BETMCQJBPVKOLI-IYYOBANKSA-N	319.357	0.902	0	1	DCAF	biogenic,in-vitro
O=C(O)CSC(=O)[C@H](CO)NC(=O)Cc1cccs1	473132406	RVJAPMILGFLHBX-QMMMGPOBSA-N	303.361	0.112	0	1	DCAF	
COC(=O)C[C@@]1(O)CCc2nc3nc(O)nc(O)c3cc2C1	587561105	NSEYRKCFZTYOLC-CQSZACIVSA-N	305.290	0.219	0	1	DCAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@H]3CCNC3)S[C@H]12	59867469	MOJIVCRQHQTAOW-NBBQQVJHSA-N	316.404	0.247	0	1	DCAF	
O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCOC4)C(=O)N12	3819351	DWYDARUUOLMALM-TWLAMCEISA-N	305.315	0.638	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NC2CCC2)[C@H]1O)c1ccc(F)cc1	2356307889	BODWNPWFRQYGKF-QLFBSQMISA-N	308.353	0.826	0	1	DCAF	
COc1cc(C=CC(=O)OS(=O)(=O)O)cc(OC)c1O	2356344518	LAHUBJBDDCZJTK-UHFFFAOYSA-N	304.276	0.769	0	1	DCAF	
O=C(O)C[C@](O)(COC(=O)C=Cc1ccc(O)cc1)C(=O)O	2356445608	HYKWTTSTHYCYEH-AWEZNQCLSA-N	310.258	0.239	0	1	DCAF	
Cn1c(=O)[nH]c2ncc(-c3cccc(S(N)(=O)=O)c3)cc21	73313634	VLCPMJJVMUANJM-UHFFFAOYSA-N	304.331	0.576	0	1	DCAF	
c1ccc(CCC2CNCCNCCCNCCNC2)nc1	40641533	DRZFFJKEQWUEGB-UHFFFAOYSA-N	305.470	0.393	0	1	DCAF	
Cc1ccc(CN2C[C@H](N3CCN(C)CC3)CS2(=O)=O)cc1	95600418	QQRKNXJCIXQNNI-INIZCTEOSA-N	323.462	0.756	0	3	DCAF	
CN1CCN([C@H]2CN(C3CCCCC3)S(=O)(=O)C2)CC1	95604544	JZXVTGKTFLZAHR-AWEZNQCLSA-N	301.456	0.581	0	3	DCAF	
N[C@@H](CCC(=O)Nc1cccc(N2CCOCC2)c1)C(=O)O	473112733	DFNSORMHDLPLBV-ZDUSSCGKSA-N	307.350	0.654	0	1	DCAF	
CC1=C2C(=NC(N)=C(C(=O)O)[C@@H]2c2ccc(N(C)C)cc2)NN1	1857765237	MTCWUCWRAHRDLA-GFCCVEGCSA-N	313.361	0.885	0	1	DCAF	
OC[C@H]1O[C@H](Oc2ccc3ccccc3c2)[C@H](O)[C@H](O)[C@H]1O	13544321	MWHKPYATGMFFPI-JKJDWNRSSA-N	306.314	0.019	0	1	DCAF	
O[C@@H]1[C@H](NCc2cccs2)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1	2356295128	FULLBSPONYIGLL-RGDJUOJXSA-N	307.375	0.760	0	1	DCAF	
CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCc1ccccc1	3833964	FBEKRJIKDMARPJ-RRFJBIMHSA-N	304.346	0.819	0	1	DCAF	
COC(=O)[C@]1(O)c2c(oc3cccc(O)c3c2=O)CC[C@@H]1O	2356677919	ZABNGICOOSPAKV-ZUZCIYMTSA-N	306.270	0.166	0	1	DCAF	
CC[C@H](C)CCC[C@H](C)C(=O)O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	2356733567	HCEJBKLMJCOIHX-CUBHAZCTSA-N	304.383	0.821	0	1	DCAF	
CCCCn1cc[n+](CC(P(=O)(O)O)P(=O)(O)O)c1	95587649	VVBXAVASZFMBBV-UHFFFAOYSA-O	313.207	0.257	0	1	DCAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2ccnc(N)c2[nH]1	587203451	JPHCIPLXNTWNNA-SECBINFHSA-N	304.354	0.619	0	1	DCAF	
C/C=C(\C)C(=O)N1C[C@@H](OCCCC)C[C@H]1C(=O)NCCO	2492961	FZTJXWHWKOPVNZ-NUIMBWKGSA-N	312.410	0.847	0	1	DCAF	
CO[C@H]1SC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	5540183	AIMHFRFPWGKKTJ-YFKTTZPYSA-N	306.336	0.501	0	1	DCAF	
COC(=O)c1cn(C(=O)c2cc(OC)cc(OC)c2)nc1N	215932	HVXLKWJHZHDKFD-UHFFFAOYSA-N	305.290	0.958	0	1	DCAF	
C[C@H]1C(C[n+]2ccccc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	26290015	COQJJNDNCLJATO-XKAARJIMSA-O	303.338	0.170	0	1	DCAF	
CCC[C@@H](C(N)=O)N1C[C@H](CI)CC1=O	38441465	XZTTUEMSQNMNAC-YUMQZZPRSA-N	324.162	0.924	0	1	DCAF	
CCN1C[C@@H]2CN(S(=O)(=O)c3cccs3)C[C@@H]2C1=O	96080621	NFZUJFDATHKPSH-ZJUUUORDSA-N	300.405	0.847	0	1	DCAF	
CC(C)[C@@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@]12C)[C@H](C)O	238770691	SQOFOICCLANSLR-YUDUHTQSSA-N	313.394	0.063	0	1	DCAF	
Cc1c(Br)cnc2[nH]c([C@H](O)[C@@H](O)CO)nc12	586892499	SVLQNYPZJQETHR-POYBYMJQSA-N	302.128	0.415	0	1	DCAF	
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(N)=O	4902355	ZZLDZPJNDYTWFK-CABCVRRESA-N	319.405	0.750	0	3	DCAF	
O[C@@H]1[C@@H](NCc2ccncc2F)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356297407	TYHDEJUBDNANLI-KHMAMNHCSA-N	320.324	0.233	0	1	DCAF	
CC=C1C(=O)O[C@@H]2CCN3CC[C@H](COC(=O)[C@](C)(O)[C@H]1C)[C@@H]23	2356747732	SQFFOHCUTFIJIZ-CPTINVNQSA-N	323.389	0.883	0	1	DCAF	
CN1C(CCO[n+]2ccc(C(N)=O)cc2)=CC=C/C1=C\N=O	139347947	ODFXUAQKTBQBTK-SDNWHVSQSA-O	301.326	0.885	0	1	DCAF	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NCC1CC1	95904458	QYALOBJTBZUGNB-MJBXVCDLSA-N	310.394	0.337	0	1	DCAF	
O=C1CNC[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@H](CO)N12	95795172	CPZPDKPINUWRBY-NQBHXWOUSA-N	311.179	0.708	0	1	DCAF	
N[C@@H](Cc1ccc(O)cn1)C(=O)N[C@H](C(=O)O)c1ccccc1	12939725	ZOTHKOWIVRGSGV-KBPBESRZSA-N	315.329	0.599	0	1	DCAF	
O=C([C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@@H]1O2)N1CCOCC1	1857604416	BGUAEIYRQGLIIQ-AVGNSLFASA-N	322.340	0.068	0	1	DCAF	
OC[C@@H]1C[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@@H](O)[C@@H]1O	2356342535	UXDKQLZPANZOQB-FTYKPCCVSA-N	321.295	0.777	0	1	DCAF	
CC1(C)O[C@H]2C=C[C@@H](NCc3c[nH]c4nc(N)nc(O)c34)[C@@H]2O1	29471085	QYDWSOGBANQSFA-YWVKMMECSA-N	317.349	0.794	0	1	DCAF	
CCCCCc1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1	28759583	OFCKBRJOPJLUBE-HOSYDEDBSA-N	321.381	0.782	0	1	DCAF	
COC(=O)CNc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C	82203760	OXYQWOCKXBPBCG-JTQLQIEISA-N	307.354	0.072	0	1	DCAF	
COC(=O)C1=C(C)N[C@]2(C)O[C@](C)(O)[C@H](C(C)=O)[C@@]12C(C)=O	254130797	GUXWHVKCXPPRLQ-SPWCGHHHSA-N	311.334	0.272	0	1	DCAF	
COC(=O)C[C@]1(O)CCc2nc3nc(O)nc(O)c3cc2C1	587561103	NSEYRKCFZTYOLC-AWEZNQCLSA-N	305.290	0.219	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cncc(Br)c2[nH]1	586890769	OUFIARRLGDXVPE-RQJHMYQMSA-N	302.084	0.199	0	1	DCAF	
CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@H](O)[C@@H](O)CCN21	2356335409	ZKDRGUVGLKBOFL-IAFLNBNSSA-N	309.406	0.189	0	1	DCAF	
CN(C)S(=O)(=O)Nc1cc([C@@H](O)CNC2CC2)ccc1O	33824063	YIZGEBNTHPAUNT-ZDUSSCGKSA-N	315.395	0.396	0	1	DCAF	
CC[C@@H]1Cn2c(c(NCC(C)C)c(=O)n(CCOC)c2=O)N1	82207746	NCNZHLNGRHMLQS-LLVKDONJSA-N	310.398	0.928	0	1	DCAF	
CCCCOC(=O)C[C@@]1(O)C(=O)O[C@H]1C(=O)OCCCC	95620625	TYDSJOYVIREIOH-FZMZJTMJSA-N	302.323	0.720	0	1	DCAF	endogenous,in-man
C[C@H]1COc2cc(N3CCC[C@H]3CO)ccc2S(=O)(=O)N1	96020881	KKFYJNPOKGVBTF-JQWIXIFHSA-N	312.391	0.707	0	3	DCAF	
OC[C@@H](O)[C@H](O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	586892615	UQIGCXZBOSDRLK-FONMRSAGSA-N	312.635	0.363	0	1	DCAF	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ncc[nH]c-2n1	586958709	LCKBEAQSRIAGQW-ZDUSSCGKSA-N	319.346	0.773	0	1	DCAF	
COC(=O)Cn1cc([C@H]2NCCc3c(C(=O)O)cccc32)nn1	963128040	ZHBYJERGWYROLU-AWEZNQCLSA-N	316.317	0.384	0	1	DCAF	
NC(=O)c1cccc2[nH]c(C(=O)N[C@@H]3CN4CCC3CC4)nc12	1772604260	OAHDWJJTZZUJFW-GFCCVEGCSA-N	313.361	0.486	0	1	DCAF	
COc1cccc(N2CCN(c3c[nH]c(=N)[nH]c3=N)CC2)c1	1857597378	HAMIUMQPXQROCP-UHFFFAOYSA-N	300.366	0.637	0	1	DCAF	
COCCNc1[nH]c(=NCCc2cnc[nH]2)[nH]c2ncnc1-2	1857613044	HLJPSHFWOVUCSP-UHFFFAOYSA-N	302.342	0.162	0	1	DCAF	
CCNC(=O)c1ccc(-c2nc(S(C)(=O)=O)n[nH]2)cc1F	1857751888	HKNGNKMFRWOFGC-UHFFFAOYSA-N	312.326	0.764	0	1	DCAF	
CN1[C@H]2C[C@H](O)[C@H]1C[C@H](OC(=O)[C@@H](CO)c1ccccc1)C2	100859647	WTQYWNWRJNXDEG-LJIZCISZSA-N	305.374	0.902	0	1	DCAF	
Cc1cc2n(n1)CCN(c1nc(N(C)C)nc3c1CCNC3)C2	67559614	MESVWZOPOPMMBA-UHFFFAOYSA-N	313.409	0.713	0	1	DCAF	
CN1C(=O)Nc2c(cc(F)c(F)c2F)[C@@]12NC(=O)NC2=O	13456053	WDNMHGHOZZBWFU-LLVKDONJSA-N	300.196	0.573	0	1	DCAF	
O=C(CN1CCN(Cc2ccccc2F)C1=O)N1CCOCC1	4931449	BLJOWGVOZOYHRS-UHFFFAOYSA-N	321.352	0.922	0	1	DCAF	
Nn1cnnc1SCC(=O)Nc1ccc2c(c1)OCCO2	6243439	LPXGZBLYXINYEL-UHFFFAOYSA-N	307.335	0.494	0	3	DCAF	
CC1CCN(C(=O)CC/N=c2/c(N3CCCC3)c(O)c2=O)CC1	103535112	OMRXWLYGNRTTQK-JXAWBTAJSA-N	319.405	0.778	0	1	DCAF	
O=C(NCCO)c1c(NO)cc(-c2ccc(F)cc2)oc1=O	103238549	FQDRROJGNZDYCM-UHFFFAOYSA-N	308.265	0.969	0	1	DCAF	
Cn1cccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](N2CCCC2)[C@@H]1O	2356841966	MJVJVAFRXSULBT-LJIZCISZSA-N	307.394	0.064	0	1	DCAF	
O=C1c2ccccc2C(=O)N1Cn1c(=O)c(=O)[nH]c2ccccc21	45347231	MVZUQGDWQIPLMO-UHFFFAOYSA-N	321.292	0.944	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	586893679	WLBIRBLEFWOLLB-JGVFFNPUSA-N	302.189	0.363	0	1	DCAF	
N[C@@H](Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)=C(O)O	100388671	QNQRHSNJEAFFOV-LBPRGKRZSA-N	318.333	0.629	0	1	DCAF	endogenous,in-vitro
C[C@H]1CN(C=O)C[C@H](C)N1CCN1[C@@H](C)CN(C=O)C[C@@H]1C	23480270	FVBASKGPRGZFKZ-VGWMRTNUSA-N	310.442	0.088	0	1	DCAF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3ccccn3)[C@@H]2O)c1	2356593315	GZBKNWRNMKTQLE-OWYFMNJBSA-N	316.361	0.402	0	1	DCAF	
CCOC(=O)C[C@@H]1O[C@@H]2C[C@@H]3OCCC[C@@H]3O[C@@H]2C[C@H]1O	2356700005	QOOXATGTXYGKLY-BBMNEWJDSA-N	300.351	0.795	0	1	DCAF	
Oc1cccnc1/C=c1\nc(O)/c(=C/c2ccccc2)nc1O	1911577200	LSUSCFNMEMEZFA-FOIMCPNXSA-N	307.309	0.646	0	1	DCAF	
CN(C)S(=O)(=O)n1ccc2c3c(N)nc(N)nc3ccc21	45229329	ZCKZTRBCTGRZBD-UHFFFAOYSA-N	306.351	0.403	0	1	DCAF	
C[C@@H](NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc2ccccc2c1	40916702	RFLHZHOTKRVJMA-QXWDTAIYSA-N	317.385	0.972	0	1	DCAF	
CON1C(=O)[C@@](Cc2ccccc2)(SC)NC(=O)[C@@H]1CO	238743901	GNOQZCSJQCAMIX-SMDDNHRTSA-N	310.375	0.169	0	1	DCAF	
O=C(O)C[C@H](O)Cc1nc2ccc(CN3CCOCC3)cc2[nH]1	586893295	XEWCZTTUZLEIBL-GFCCVEGCSA-N	319.361	0.773	0	1	DCAF	
CCn1c(=O)n(CC(=O)N2CCOCC2)c(=O)c2ccccc21	223707	YWSYTZVRZCURQZ-UHFFFAOYSA-N	317.345	0.042	0	3	DCAF	
COc1cc(O)c2c(=O)oc(C[C@H](O)[C@@H](O)[C@@H](C)O)cc2c1	2356800696	RDDQRBVAMCPJGJ-UEXBWHTRSA-N	310.302	0.152	0	1	DCAF	
OC[C@H](O)[C@@H](O)c1nc2cc(Br)c(F)c(F)c2[nH]1	586892078	SAZCZXRFICDNAV-SSDLBLMSSA-N	323.093	0.990	0	1	DCAF	
COc1ccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2n1	586922934	FBBDZXDXQRQURG-UHFFFAOYSA-N	321.362	0.815	0	1	DCAF	
CC1(C)C=Cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)cc2O1	2356334094	ZDTLTCGJNPLIIV-CBBWQLFWSA-N	308.330	0.689	0	1	DCAF	
Cn1cnc(-c2cnn3c2n[n+]([O-])c2ccc(Cl)cc23)n1	26280276	ICTFATUQNMDTCR-UHFFFAOYSA-N	301.697	0.965	0	1	DCAF	
CNC1=N[C@@H]2C[C@H](O)[C@@H]([C@@](C)(O)C(F)(F)F)O[C@@H]2S1	148974627	YWOZUIPPEPMOEX-WENHOLORSA-N	300.302	0.466	0	1	DCAF	
O=c1[nH]c(=O)n(CCc2cccc(C(F)(F)F)c2)nc1O	143736294	QIRLDCUTLAYUPK-UHFFFAOYSA-N	301.224	0.899	0	1	DCAF	
COC(=O)[C@@H]1[C@H](C(=O)OC)ON2[C@H]1C(C)(C)N(O)C2(C)C	5757369	BYNJICXHRDPBEI-IWSPIJDZSA-N	302.327	0.153	0	1	DCAF	
O=C(O)c1c[nH]c2nc3c(cc2c1=O)NC(=O)[C@@H]1CCCN31	36471553	BDWNSJKZDVYATC-VIFPVBQESA-N	300.274	0.542	0	1	DCAF	
COc1ccc(CCC(=O)O)c(O)c1[C@H](O)[C@H](O)C(C)(C)O	685935319	LXCPDWSODBKIRI-KBPBESRZSA-N	314.334	0.583	0	1	DCAF	biogenic,in-vitro
CCCC=CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@]12C(=O)O[C@](C)(O)[C@@H]2O	2356327475	AYLNONFLEIPHJO-INSRFAMQSA-N	324.373	0.419	0	1	DCAF	
Cc1ccc(-c2cnc3c(n2)C(N)=NS(=O)(=O)N3C)cc1	26982012	ITQDIMUHDBARJE-UHFFFAOYSA-N	303.347	0.852	0	1	DCAF	
CC(C)(C)CC(=O)N1CC[C@H]2CC(=O)N(CC(N)=O)CC[C@H]2C1	15673030	YNKBUZYAZGGGSB-STQMWFEESA-N	323.437	0.995	0	1	DCAF	biogenic
O=C(c1ccccc1)N1CCN(c2nnc(O)nc2O)CC1	13638144	VUZNCJZHQLVUNE-UHFFFAOYSA-N	301.306	0.245	0	3	DCAF	
C[C@@H]1O[C@H](O[C@@H](C)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)[C@@H](O)C[C@@H]1O	169293686	CRDTYOQQNXWUKU-CESIHYMESA-N	302.367	0.932	0	3	DCAF	
CN1C=CN(CCNS(=O)(=O)C(F)(F)F)/C1=C/N=O	209140375	BWKAXFNDWUTCRB-VOTSOKGWSA-N	300.262	0.710	0	1	DCAF	
Cc1ccc(C(=O)C[C@H]2CC[C@@H](O)[C@@H]3[C@H](O)[C@H](O)CN23)cc1	36422168	APAFVLSHHZZYGV-PVTMVUMOSA-N	305.374	0.497	0	1	DCAF	in-vitro
CN(Cc1ccncc1)C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1	199211920	BGCBXESHOHOKSB-GJZGRUSLSA-N	316.405	0.783	0	3	DCAF	
CNS(=O)(=O)c1cccc(N=c2[nH]c(F)nc3[nH]cnc23)c1	473117992	JNQPHOOWIVSZPZ-UHFFFAOYSA-N	322.325	0.566	0	1	DCAF	
CNS(=O)(=O)c1cc(-c2nc3c(N)nccc3[nH]2)n(C)c1	586946568	AKIURGLTLYZTFQ-UHFFFAOYSA-N	306.351	0.454	0	1	DCAF	
CSC[C@@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963213827	HOSOEVZWDQCGIA-PGUXBMHVSA-N	320.418	0.746	0	1	DCAF	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C	423291	XOUJOOZSRBQHQQ-IONNQARKSA-N	301.368	0.229	0	1	DCAF	
N=C(N)NCCC[C@H](NC(=O)C=Cc1ccccc1)C(=O)O	2356421868	XURGXFHXZOAMFK-LBPRGKRZSA-N	304.350	0.532	0	1	DCAF	
NC[C@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	27843191	BZJDAYMZFAXIJR-APODBXBGSA-N	311.403	0.199	0	1	DCAF	
O=C(O)[C@@H]1CCCN1C(=O)CN[C@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	103259465	KWZNLUFQUDQQJU-ZWRJDUBHSA-N	322.405	0.735	0	1	DCAF	
O=P(O)(O)CN[C@@H](Cc1c[nH]c2ccccc12)c1nn[nH]n1	26003415	SZNNMMYTCYYLAX-NSHDSACASA-N	322.265	0.690	0	1	DCAF	
CCCCCC(=O)O[C@@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	26852020	ITSOILKHOFNRKR-BTXBGFNFSA-N	318.366	0.708	0	1	DCAF	
CO[C@@H]1C[C@H](OC)[C@H](O[C@@H]2C[C@H](OC)[C@H](O)[C@H](C)O2)[C@H](C)O1	2356503474	JCQJSMVHRGGBCY-FBBLJWNKSA-N	320.382	0.679	0	1	DCAF	
C[C@H](CCNC(=O)[C@H](N)Cc1ccccc1)P(=O)(O)O	66074171	BLIYFSSEJIFXAP-ZYHUDNBSSA-N	300.295	0.629	0	1	DCAF	
CCN(CCN(C)C)C(=O)CNCc1cc(C(=O)OC)ccn1	223563484	GJWPNPLANZERGA-UHFFFAOYSA-N	322.409	0.368	0	1	DCAF	
CC[C@H]1C=C(C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H]2CCC(=O)[C@H]2C1	238745617	QCUYMRSWABCZBI-WCCFOQQASA-N	309.362	0.888	0	1	DCAF	
CC(=O)N1CCC(c2nc3cncc4c3n2CCNC4=O)CC1	1857614958	ZXWGMOPDXOXPBG-UHFFFAOYSA-N	313.361	0.901	0	1	DCAF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCC3CCCC3)[C@H]2O)c1	2356296240	KTQJYSMWPJPIED-CWVYHPPDSA-N	307.394	0.997	0	1	DCAF	
COC[C@H](O)[C@@H](OC)[C@@H](OC)C1=C[C@H]2C(C)=NN(C)[C@@H]2N=C1	58537890	ABKRKGOVNBZEDU-LXFSFDBISA-N	311.382	0.298	0	1	DCAF	
Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](O)[C@@H](CO)S3)c2n1	27620283	NOZHCNBZSZHKPW-YIZRAAEISA-N	322.394	0.340	0	1	DCAF	
COCCNC(=O)[C@@H]1O[C@H](CCN2CCCCC2)CC[C@H]1O	2356865308	WBBWIJFLLUGOFV-RRFJBIMHSA-N	314.426	0.534	0	1	DCAF	
CC(=O)N1CC=C[C@@]1(CC(C)C)C(=O)NCCN1CCOCC1	33913728	CEYAFNIFYYAGHL-QGZVFWFLSA-N	323.437	0.638	0	3	DCAF	
CSc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1F	38923715	LMKSOCCMDKEQQH-HUKYDQBMSA-N	300.315	0.137	0	1	DCAF	
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c2c(N)ncnc21	35823724	KFNDLLNPXRZNIJ-YUTYNTIBSA-N	300.265	0.131	0	1	DCAF	
CC[C@H](C)[C@@](O)(C(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12)[C@H](C)O	238750929	JBFPDABFNHGRIT-LQLLHXFESA-N	313.394	0.063	0	1	DCAF	
CCOC(=O)CNC(=O)[C@H]1OC(c2ccccc2)=NN1C(C)=O	299852954	ZXJFQBBVOJBGRI-OAHLLOKOSA-N	319.317	0.232	0	1	DCAF	
C[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)ccc1F	14953079	HMPBOXLFPDXJJJ-BXKDBHETSA-N	311.332	0.572	0	1	DCAF	
O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2c(c1=O)CCCC2	1857553448	ZMMDIKHKFCGQDK-CABCVRRESA-N	305.378	0.194	0	1	DCAF	
CC(C)NC(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O	28253236	IXSDFVYGBKYFPZ-FJXKBIBVSA-N	301.368	0.210	0	1	DCAF	
O=C(C[C@H]1NCCC[C@@H]1O)Nc1nc(O)c2ccccc2n1	36473785	SGXCDEDNLFZITK-NEPJUHHUSA-N	302.334	0.777	0	1	DCAF	
Nc1ccccc1-c1nnc(C(=O)NCCN2CCOCC2)o1	42965629	ZRVCJILQEUAABA-UHFFFAOYSA-N	317.349	0.381	0	1	DCAF	
CCn1c(=O)c2cc(C(N)=S)c(N)nc2n(C2CC2)c1=O	299834764	VMEJCPVFNNNACF-UHFFFAOYSA-N	305.363	0.129	0	1	DCAF	
O=C(O)[C@H]1[C@H](c2nc3cc4nc(O)[nH]c4cc3[nH]2)[C@H]1C(=O)O	587971144	USEMLZUQEGPIIG-PSVAKVPMSA-N	302.246	0.644	0	1	DCAF	
CC(C)(CO)[C@H](O)C(=O)N/C=C\C(=O)OCc1ccccc1	211369291	MFPUBRLIWYOEIN-QIAWRQBBSA-N	307.346	0.739	0	1	DCAF	
CN1CC[C@@H]2C[C@H](O)[C@@H]3O[C@H](O)c4cc5c(cc4[C@@H]3[C@H]21)OCO5	2356389854	JUFPAXGQNKVGNT-IDXFRFRYSA-N	319.357	0.974	0	1	DCAF	
CCOC(=O)[C@@]1(C)N[C@H](c2ccco2)[C@@H]2C(=O)N(CC)C(=O)[C@@H]21	104182604	PVFHPTHINWHKPS-QHSOUUPTSA-N	320.345	0.867	0	1	DCAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(O)C3)nc21	29327129	XTILOWDSTMCXFE-UHFFFAOYSA-N	307.281	0.435	0	1	DCAF	
C1=CC(c2noc([C@H]3CCCN3)n2)=CN[C]1N1CCOCC1	2356856399	YELSMCLWCOIITK-GFCCVEGCSA-N	302.358	0.816	0	1	DCAF	
Cc1cc([C@@H](O)CNC2CC2)cc(NS(C)(=O)=O)c1O	33824055	HILPQXRWHXTGHK-LBPRGKRZSA-N	300.380	0.858	0	1	DCAF	
COCCCNc1nc(N2CCC(C(N)=O)CC2)ncc1C	82203202	HTZYLYLWRNNOFY-UHFFFAOYSA-N	307.398	0.935	0	1	DCAF	
COCC(=O)NC[C@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(C)=O	95895472	PFGJEKXKDGQORB-OFQRWUPVSA-N	306.362	0.124	0	1	DCAF	
Nc1nccnc1C(=O)NN1C(=O)CS[C@H]1c1ccccc1	653918489	VHIFPCJHEYFFEJ-AWEZNQCLSA-N	315.358	0.978	0	1	DCAF	
COC(=O)c1cccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc12	586929149	BSOWGQXSMVGRNY-UHFFFAOYSA-N	320.330	0.992	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)N(C)CC[C@]12NCCc1ccc(O)cc12	963354344	WJHUZVSNKHDZHS-RHSMWYFYSA-N	318.373	0.775	0	1	DCAF	
CNS(=O)(=O)c1ccc2[nH]c3c(c2c1)CN(C(C)=O)CC3	103255666	ZXIQHPKYUJPFSR-UHFFFAOYSA-N	307.375	0.981	0	1	DCAF	
CO[C@H]1OC[C@@]2(C)[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@H](C)[C@H]1[C@@]32O	36376247	YZXINJQTAMWFKM-GUWPTFDSSA-N	300.395	0.760	0	1	DCAF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cc(N)ncc2[nH]1	586946396	WWRILEAHJIZZEQ-UHFFFAOYSA-N	321.362	1.158	0	1	DCAF	
NS(=O)(=O)c1cccc2nc([C@H]3CSCC(=O)N3)[nH]c12	587044284	YXQYWDAFHPHNIV-SSDOTTSWSA-N	312.376	0.114	0	1	DCAF	
COc1cc(O)c2c(c1O)[C@H](O)[C@H]1C[C@](C)(O)OC[C@@H]1C2=O	15248792	UHLYLCLJRKLDOP-VIIKBNROSA-N	310.302	0.697	0	1	DCAF	
Cc1cn([C@H]2C[C@@H](O)[C@H](OCc3ccccc3)O2)c(=O)[nH]c1=O	29338170	GJTKOUZJXOYYLX-UMVBOHGHSA-N	318.329	0.668	0	1	DCAF	
OC[C@@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	27845890	IALLUPYYCOTCMB-VOTIYBHOSA-N	312.387	0.233	0	1	DCAF	
CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccc3c(c2)OCO3)NC1=O	2356713584	MQZBOPQIPCOUQH-NWDGAFQWSA-N	304.346	0.987	0	1	DCAF	
COC(CNC(=O)[C@H](C)NC(=O)/C=C/c1ccccc1)OC	31870736	YCPSGSWJPXCVLD-VMPCVLLUSA-N	306.362	0.940	0	1	DCAF	
Cc1ccc(S(=O)(=O)N2N=Cc3cc(N)ccc3B2O)cc1	195129450	CKFOQGUKTJTTSB-UHFFFAOYSA-N	315.163	0.303	0	1	DCAF	
NCC[C@H]1CC[C@H](NC(=O)CCN2CCCCC2)[C@@H](CO)O1	95907597	GLCYOUAOVKLGDW-QLFBSQMISA-N	313.442	0.236	0	1	DCAF	
COCCOCCOCCOCC(=O)Oc1ccc(O)cc1	653793945	NFSGJNZNRIFKDP-UHFFFAOYSA-N	314.334	0.994	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@]1(C=C(CO)O[C@@H](CO)C1=O)O2	587412719	ODGDLKLSFZUJPO-XJKSGUPXSA-N	319.313	0.118	0	1	DCAF	
CN(C)C(=O)c1ccc(-c2nc(S(C)(=O)=O)n[nH]2)cc1F	1857751530	FXUCSNZFMYBXBE-UHFFFAOYSA-N	312.326	0.716	0	1	DCAF	
O=C1CCC(C(=O)N2CCO[C@H](Cc3ccc(F)cc3)C2)=NN1	12029416	IILFUOJKIAMNRX-CYBMUJFWSA-N	319.336	0.862	0	1	DCAF	
Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@@H]1O	2356297685	XIPUWDAAXLDYRV-RYPNDVFKSA-N	320.349	0.303	0	1	DCAF	
CSc1nc(NC(=O)O)c(N(C(C)=O)C(=O)O)c(=O)n1C	1629758	CGYPHCVZVJXNIB-UHFFFAOYSA-N	316.295	0.623	0	1	DCAF	
Nc1ncnc2c1ncn2C[C@@H](O)C(=O)OC1CCCCC1	26723030	ZLYFUAKSNHFQNX-SNVBAGLBSA-N	305.338	0.645	0	1	DCAF	
C[C@@H]1CC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O	102093016	BEUKSVVLRMBMDW-CYBMUJFWSA-N	315.373	0.730	0	1	DCAF	
O=C1O[C@H]2C(O)=C(O)C=C3C(=O)O[C@@H]4C(O)=C(O)C=C1C4=C32	2356861142	UFXQHRPPBSEKLH-TXEJJXNPSA-N	304.210	0.669	0	1	DCAF	
Nc1ncc(Br)c2c1ncn2[C@H]1C=C[C@H](O)[C@@H]1O	1772633881	LQPLYCCOFADOKW-MHYGZLNHSA-N	311.139	0.609	0	1	DCAF	
CCN(CC)C(=O)c1[nH]cnc1C(=O)NCC(=O)OC(C)(C)C	15935426	IPTGDRRITYBXKR-UHFFFAOYSA-N	324.381	0.963	0	3	DCAF	
CC1CCC(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)CC1	15962352	ZKYHEYNBDDWIEB-UHFFFAOYSA-N	314.411	0.725	0	3	DCAF	
CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1	219342	MKVOWKKWKMTMKJ-LBPRGKRZSA-N	317.455	0.954	0	3	DCAF	
O=C(C[C@]1(C(=O)O)CCC[C@H](CO)[C@H]1O)c1cc(O)ccc1O	2356815201	CPNZZPJVTYYGTI-OYBNVQJLSA-N	324.329	0.895	0	1	DCAF	
Cc1ccc(S(=O)(=O)N2N=Cc3c(ccn3C)B2O)cc1	195064429	GCBVRVOZZHTEMY-UHFFFAOYSA-N	303.152	0.059	0	1	DCAF	
COc1ccc(/C=C/C(=O)N[C@@H]2CCCN2C(=N)N)cc1O	169582781	ZERMYLJEHPYWJD-IYNGYCSASA-N	304.350	0.846	0	1	DCAF	
C[C@H]1Cn2cnc(C(=O)N[C@@H](C)C(=O)OC(C)(C)C)c2C(=O)N1	61922123	QECXWSALAWINQA-IUCAKERBSA-N	322.365	0.475	0	3	DCAF	
O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(F)cc2c1=O	36473244	JJKOQFAPVCZOQC-CABCVRRESA-N	319.336	0.608	0	1	DCAF	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NCC1CC1	95904470	QYALOBJTBZUGNB-BFHYXJOUSA-N	310.394	0.337	0	1	DCAF	
COC(=O)[C@H]1Cc2nc3nc(O)nc(O)c3cc2[C@H]1C(=O)OC	587558647	BKONXKNFFLNOMN-IMTBSYHQSA-N	319.273	0.038	0	1	DCAF	
COC(=O)[C@H]1OCC(C)(C)[C@]12N[C@H]1Cc3c2ccnc3C1=O	963289886	RDQNMSXWGAFEQY-OWRWGESLSA-N	302.330	0.586	0	1	DCAF	
CN(C(=O)c1ccccc1)[C@H]1[C@H](CO)O[C@@H]2OC(C)(C)O[C@H]12	13349698	XQVUPRWLKRCGCZ-RMRHIDDWSA-N	307.346	0.996	0	1	DCAF	
CC(=O)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1cc(-c2ccccn2)nn1	2356307558	BYQSXBCOVXPMNU-TUVASFSCSA-N	315.333	0.184	0	1	DCAF	
Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@@H](CO)C3)c12	95755431	RYYWECOTRQGHHB-CHWSQXEVSA-N	321.402	0.544	0	1	DCAF	
C[C@H](NS(C)(=O)=O)C(=O)NCc1cc(-c2ccco2)n[nH]1	299850264	VQSHFZLGJBJEAG-QMMMGPOBSA-N	312.351	0.224	0	1	DCAF	
O=C(O)C[C@@H](O)Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1	586891628	RTBDWWKROHUNLG-LURJTMIESA-N	300.292	0.188	0	1	DCAF	
COc1cc2c(=O)n3nc(C(=O)O)cc3n(C)c2cc1OC	27853342	ATJTZRMHCQOAJJ-UHFFFAOYSA-N	303.274	0.902	0	1	DCAF	
CSc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)S1	40510556	PVXQEQVQKCRAHL-ACZMJKKPSA-N	313.408	0.488	0	1	DCAF	
CCCn1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)CCN2	82204810	FEFVYZJQFLCBEQ-UHFFFAOYSA-N	315.333	0.493	0	1	DCAF	
COc1ccc2c(Cn3cnc(C(N)=O)n3)cc(=O)oc2c1	473123875	VVNREYAIYSKNFT-UHFFFAOYSA-N	300.274	0.540	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@@](C)([C@@H](O)[C@H](O)CO)CC2=O	587484343	SYYWFPGUUCWJSP-VNQPRFMTSA-N	310.346	0.783	0	1	DCAF	
CC(=O)[C@H](c1ccc2c(O)nc(O)nc2n1)[C@@H]1CCC(=O)N1	587554327	HZJKETRESFDEMP-KWQFWETISA-N	302.290	0.387	0	1	DCAF	
O[C@H]1CC(CNC2CCOCC2)(COc2cnccn2)C[C@@H]1O	2356300840	TXPYYAQVPQBTFO-KBPBESRZSA-N	323.393	0.126	0	1	DCAF	
O=c1nc2n(cc1/C=C\Br)[C@@H]1C[C@H](O)[C@@H](CO2)O1	195516039	KQCPLTZMVKCRIV-SEJLYQOQSA-N	315.123	0.650	0	1	DCAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)NC1CCC1	95903578	SHEAGFRNNMNILH-KFWWJZLASA-N	322.405	0.646	0	1	DCAF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cnnc(O)c2[nH]1	586945566	IJRMRQNTEVOGOQ-UHFFFAOYSA-N	323.334	0.676	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)N(C)CC[C@@]12NCCc1ccc(O)cc12	963354347	WJHUZVSNKHDZHS-YOEHRIQHSA-N	318.373	0.775	0	1	DCAF	
Cc1c(O)c2[nH]c(CCN3N=CCCC3=O)nc2n(C)c1=O	26672985	HZPUTBLZVCYQBD-UHFFFAOYSA-N	303.322	0.426	0	1	DCAF	
COC(=O)CCc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C	28014513	JHSHHEGYBOXYBY-UHFFFAOYSA-N	308.338	0.185	0	1	DCAF	
CC(C)CC[C@@H](N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)O	26955914	AXVDQOXRBHQTCS-IJLUTSLNSA-N	314.382	0.930	0	1	DCAF	
O[C@@H]1[C@@H](NCc2ccccc2F)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356404831	YAJSJIMRDNGAHU-JKJDWNRSSA-N	319.336	0.838	0	1	DCAF	
O=C1CSC2=N[C@@]3(CO)Oc4ccccc4[C@H]([C@H]3CO)N12	95784810	WALYQZNCUAUDJE-IUPBHXKESA-N	306.343	0.362	0	1	DCAF	
C[C@@H]1O[C@H](O[C@@H](C)[C@@H]2O[C@@]3(C)CCC[C@@H]2O3)[C@H](O)C[C@@H]1O	254095596	CRDTYOQQNXWUKU-LHFWTCQCSA-N	302.367	0.932	0	3	DCAF	
O=C(S[C@]12CC[C@H](O)[C@@H]1C(=O)NC2=O)c1ccc(O)cc1	1772579353	NVPUUGMGKVACBE-IMSIIYSGSA-N	307.327	0.432	0	1	DCAF	
CC(C)(C)N1C[C@@H]1CNC(=O)C(=O)NC[C@H]1CN1C(C)(C)C	1869880	NCZAFBKFSHVMFZ-FPXVXZFJSA-N	310.442	0.184	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1CC(C(=O)O)=C[C@H](O)[C@@H]1O	2356317969	GVECSFFLZYNEBO-GUTXKFCHSA-N	320.297	0.454	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NC2CCOCC2)[C@@H]1O)C1CCCC1	2356574657	HUSODUJTSDCKDK-KKUMJFAQSA-N	312.410	0.190	0	1	DCAF	
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](O)[C@H](CO)S1	36272238	PHDLAANJDCSOQS-NGJCXOISSA-N	301.759	0.419	0	1	DCAF	
COc1c(O)ccc2cc([C@@H](O)[C@H](O)C(C)(C)O)c(=O)oc12	14688848	DCMZJILQTBNYGX-MFKMUULPSA-N	310.302	0.672	0	1	DCAF	biogenic
CCc1nc(C(=O)N2CCC[C@@H]2C(=O)N2CCNCC2)cs1	82073173	PFUGLAACUNDZQJ-GFCCVEGCSA-N	322.434	0.742	0	1	DCAF	
CCNc1ncc(C(=O)N2Cc3nc(C)[nH]c(=O)c3C2)cn1	92066895	ZTHICBUFBCJEAP-UHFFFAOYSA-N	300.322	0.456	0	1	DCAF	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCC1CC1	95677386	MSNHHRRUCLPTHC-SOUVJXGZSA-N	324.421	0.728	0	1	DCAF	
O=C1CN2C(=NN1)COc1ccc(NC[C@H]3CCNC3)cc12	299832623	JZSOEZZLRQUPKB-JTQLQIEISA-N	301.350	0.350	0	1	DCAF	
CN1C=CN(CCNS(=O)(=O)C(F)(F)F)C1=CN=O	1857535430	BWKAXFNDWUTCRB-UHFFFAOYSA-N	300.262	0.710	0	1	DCAF	
Cn1c(N)c(/C=C/C(=O)Oc2ccccc2)c(=O)n(C)c1=O	1650477	XACSUPQVNLTVIS-CMDGGOBGSA-N	301.302	0.285	0	1	DCAF	
Cc1c(Sc2ccccc2)n(COCCN)c(=O)[nH]c1=O	6520182	RYTYIVNVJYGQRA-UHFFFAOYSA-N	307.375	0.929	0	1	DCAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CO)cc3)C[C@H]12	27982681	AQGXCVWCCXOJFX-BZHVJNSISA-N	303.314	0.586	0	1	DCAF	
CN1[C@H]2C[C@@H](OC(=O)[C@@](O)(CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@@H]12	100660285	JEJREKXHLFEVHN-XHOLNKINSA-N	319.357	0.022	0	1	DCAF	
O=C1CCC(=O)N1c1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl	35050328	BXGHBUUPQJQBQT-UHFFFAOYSA-N	309.665	0.234	0	1	DCAF	
CCCCS(=O)(=O)NCCN1C(=O)N[C@]2(CC2(C)C)C1=O	299863063	KNCKONIMJCIAPV-CYBMUJFWSA-N	317.411	0.426	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc(-c2nc3c(N)nccc3[nH]2)o1	586931343	RJCQOVDAPALMFL-UHFFFAOYSA-N	307.335	1.050	0	1	DCAF	
CCN(CC)C[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	169319486	XACXQJRABSEONP-BMFZPTHFSA-N	309.406	0.589	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2cnc[nH]2)[C@H]1O)c1cccs1	2356288185	XUARAPKKDGGNDT-NTZNESFSSA-N	322.390	0.119	0	1	DCAF	
CC(C)[C@@H]1CC[C@H](C)C[C@H]1[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	95626122	JOHLBVHVVBAEGN-CNUAVIFPSA-N	316.394	0.630	0	1	DCAF	in-man
Nc1nc(O)c2nc([C@]3(N)C[C@H]3c3ccccc3F)[nH]c2n1	587157896	VHOSTITUAGHSDO-WJWGPLDTSA-N	300.297	1.121	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccccc1F	169353678	ZUFKPTODUXVTSQ-NWDGAFQWSA-N	321.308	0.668	0	1	DCAF	
C[C@](O)(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F	1540217	CDYVYCQKJLJTOC-VIFPVBQESA-N	312.269	0.586	0	1	DCAF	
COc1cnnc(NS(=O)(=O)c2ccc(N)cc2)c1OC	28708773	DDMMDRUDZFGACG-UHFFFAOYSA-N	310.335	0.877	0	1	DCAF	
CSCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO	96916955	OJTZUTALQKWPBG-LBPRGKRZSA-N	320.455	0.132	0	1	DCAF	
O=C(O)[C@@H]1NC[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]21	587553406	BHJZEFKQZQCRMI-CPBLVBHUSA-N	302.290	0.138	0	1	DCAF	
Nc1ncccc1Cc1nc2cccc(S(N)(=O)=O)c2[nH]1	587253164	BJXSKHGJADRBQB-UHFFFAOYSA-N	303.347	0.778	0	1	DCAF	
O=C([C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CO)nn1)N1CCCC1	2356298477	FRNGFZPMTOPYCV-NWANDNLSSA-N	319.409	0.103	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356312682	DCICYRZNLVFZBX-QCODTGAPSA-N	301.346	0.699	0	1	DCAF	
CC(C)N1C[C@H]2COCCN2C2(CN(Cc3cncn3C)C2)C1	2356742966	PAKWQBNLVWCDMR-INIZCTEOSA-N	319.453	0.399	0	1	DCAF	
C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)ncnc21	34500150	OLKPWBIQCZNQBJ-YRKGHMEHSA-N	302.693	0.459	0	1	DCAF	
OCc1cccc(/C=c2\nc(O)/c(=C/c3ccccc3)nc2O)n1	1911585433	MNIAQSHDAYGPJB-VULZFCBJSA-N	321.336	0.433	0	1	DCAF	
CC(C)(C)CC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	40475195	NWZIMBCJMGLFCD-YHALQVAKSA-N	318.366	0.564	0	1	DCAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCC1CC1	95904313	MQVWIFZUWSBIEA-MELADBBJSA-N	308.378	0.113	0	1	DCAF	
CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@H]1CO	95903513	AJWAIBTXRHZZRH-KFWWJZLASA-N	312.410	0.728	0	1	DCAF	
c1cnc(N2CCO[C@H]3CN(Cc4csnn4)C[C@H]32)nc1	96081772	WNAKRYVPAJKZEE-NEPJUHHUSA-N	304.379	0.418	0	1	DCAF	
Cc1ccc(C(C)C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	238779744	XURQNYQJIIMICH-IBEHDNSVSA-N	312.362	0.297	0	1	DCAF	
CCN(CC)C(=O)c1sc2c(c1N)c(=O)n(C)c(=O)n2C	1857557672	RZAVAIWIRNXQIY-UHFFFAOYSA-N	310.379	0.363	0	1	DCAF	
O=P(O)(O)C(O)(NC1CCCCCC1)P(=O)(O)O	13678584	KDUHURJOFQCYGZ-UHFFFAOYSA-N	303.188	0.258	0	1	DCAF	
CCOC(=O)CCC(=O)N1CCOCCOCCOCC1	3900457	BPPXWNKWSHRYRK-UHFFFAOYSA-N	303.355	0.222	0	3	DCAF	
O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1ccccn1	6576683	WYCYCWCNULVPLB-QZHINBJYSA-N	312.329	0.968	0	1	DCAF	
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccsc1	115072635	ZBKIVGSUUWWODP-UHFFFAOYSA-N	320.374	0.849	0	1	DCAF	
CC[C@@H](C)[C@H](N)C(=O)NCCCNCCCCNCCCN	27196006	SULUANATJLPBHI-CABCVRRESA-N	315.506	0.174	0	1	DCAF	
CN1N=C(c2ccc3c(c2)N(S(C)(=O)=O)CCO3)CCC1=O	27303925	GHMLLUWOFXGEJK-UHFFFAOYSA-N	323.374	0.801	0	1	DCAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H]3CCCN4CCC[C@@H](CN2C(=O)[C@@H]1O)[C@@H]34	66075905	RWHNFNHPUXWHRP-NHOPFSRNSA-N	322.405	0.384	0	1	DCAF	
NC[C@@H](N)C(=O)N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O	36520040	JKAUFAVTBRCZOL-ZJUUUORDSA-N	319.283	0.103	0	1	DCAF	
CC(C)=CCOc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	49808588	INDMZMLIYOMCIT-QJPTWQEYSA-N	320.349	0.812	0	1	DCAF	
O=C1CSC[C@@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)N1	587042512	LBJXCZXGBIGGQD-JTQLQIEISA-N	301.335	0.443	0	1	DCAF	
Nc1nccc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc12	586930112	LYPVFSOFINPLDF-UHFFFAOYSA-N	303.347	0.996	0	1	DCAF	
OC[C@@H](O)[C@@H](O)c1nc2cc(F)cc(Br)c2[nH]1	586886434	AOMZSUGXMSRSRB-VXNVDRBHSA-N	305.103	0.851	0	1	DCAF	
CC(C)CC[C@H](N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)O	13599906	AXVDQOXRBHQTCS-SRVKXCTJSA-N	314.382	0.930	0	1	DCAF	
CN1CCN(c2ccc(-c3nc(S(C)(=O)=O)n[nH]3)cn2)CC1	1857752074	LICQEHMHIOKCHE-UHFFFAOYSA-N	322.394	0.022	0	1	DCAF	
CSc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)S1	27620613	PVXQEQVQKCRAHL-XVMARJQXSA-N	313.408	0.488	0	1	DCAF	
COCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O	26376410	LGMOCBYVQVWKKA-LLVKDONJSA-N	302.286	0.404	0	1	DCAF	
CC[C@@H](CP(=O)(O)O)OCCn1cnc2c(=O)[nH]cnc21	45350207	WLWRLYCRISPQDH-QMMMGPOBSA-N	316.254	0.093	0	1	DCAF	in-vivo
O=Cc1ccc([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1O	98209393	PCWRNNXGJWWYRH-QJPTWQEYSA-N	318.218	0.505	0	1	DCAF	in-vitro
CC[C@H](C)c1cn([C@@H]2C[C@@H](O)[C@H](CO)S2)c(O)nc1=O	253692997	XHYDFBYSTTYMHM-VFRUTBLMSA-N	300.380	0.820	0	1	DCAF	
CC(C)N(CCc1ccccn1)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1	13862539	JACWYSASPWFQBF-UONOGXRCSA-N	320.393	0.798	0	1	DCAF	
C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1cn(C)c2ccccc12	169719827	GYYRRTRCIVQXRY-LIBJGWHXSA-N	323.381	0.572	0	1	DCAF	
O=C(CN1CC(=O)N2CCC[C@H]2C1=O)NCc1cccs1	6847198	LDJZFWSQFJTZTB-NSHDSACASA-N	307.375	0.198	0	1	DCAF	
O=C(Nc1ccccc1)N1C[C@H]2COCCN2C2(CNC2)C1	2356288538	GLBIRIFWQURTQM-AWEZNQCLSA-N	302.378	0.577	0	1	DCAF	
CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@H](CO)[C@@H](F)[C@@H]1O	27901519	DUOQYMIAHQYRQT-OHTRTQPWSA-N	317.708	0.110	0	1	DCAF	
COc1cccc(N2C(=O)[C@H]3CN(C(C)=O)CCN3C2=O)c1	8295667	NBBVPUOOWIJMEM-CYBMUJFWSA-N	303.318	0.695	0	1	DCAF	biogenic
CC(=O)O[C@@H]1[C@@H](O)[C@H]2O[C@@H]3[C@@H]4C[C@]4(C)CC[C@]3(CO)[C@]1(C)C2=O	139202806	YJPXBEYGHKFONN-BBUHLFHCSA-N	324.373	0.434	0	1	DCAF	
CO[C@H]1C[C@@]2(O)C(=CC3=C(C)C(=O)O[C@@H]3[C@H]2C(C)=O)[C@@]1(C)O	238766454	MWAIQZYWLADOIR-XNHWPECASA-N	308.330	0.274	0	1	DCAF	biogenic
C[C@H](NS(C)(=O)=O)[C@@H](c1cccs1)N1CCN(C)CC1	22458703	NRNJUMUIHULYBM-AAEUAGOBSA-N	317.480	0.974	0	3	DCAF	
CC[C@H](C)c1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	27873633	XHYDFBYSTTYMHM-AYHFEMFVSA-N	300.380	0.407	0	1	DCAF	
CCCCCC[C@]1(C)O[C@@H]2[C@](O)(C(=O)N[C@@]2(O)C(C)C)C1=O	2356747502	ZTFGMRBFFSNYSL-SYAUCNOPSA-N	313.394	0.889	0	1	DCAF	
Oc1c(-c2n[nH]c(CN3CCOCC3)n2)ncc2cccnc12	1911585069	ZBHUSLXOLGTHOZ-UHFFFAOYSA-N	312.333	0.953	0	1	DCAF	
O=c1[nH]c(=O)n([C@@H]2C=C[C@@H](O)C2)cc1I	95572003	BJENWHCJDIMOJQ-PHDIDXHHSA-N	320.086	0.003	0	1	DCAF	
COC(=O)[C@@]1(O)c2c(oc3cc(C)cc(O)c3c2=O)CC[C@@H]1O	238785102	YZMBEUQMDLBCDY-ZBEGNZNMSA-N	320.297	0.475	0	1	DCAF	
CNC[C@H]1Oc2c(N)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95854080	CZXYLKJVFUIZEK-MISXGVKJSA-N	307.394	0.708	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2cc(F)cc(Br)c2[nH]1	586885674	CXNRZNROVYBQEX-YUMQZZPRSA-N	319.086	0.943	0	1	DCAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ncc[nH]c-2n1	586939421	OFYZVSSJHKZBPS-ZETCQYMHSA-N	307.339	0.078	0	1	DCAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2c(O)ncnc2[nH]1	587202051	BDSZTAZFKXSCBM-SSDOTTSWSA-N	306.326	0.137	0	1	DCAF	
CC(=O)N[C@@H](Cc1ccccc1)C(=O)NC/C=C/S(C)(=O)=O	26013159	BSAKAFIUGPKKHJ-XYYIANASSA-N	324.402	0.408	0	1	DCAF	
O=C1CSC[C@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)N1	587041716	FUOCLUHQUKEEAD-SECBINFHSA-N	313.360	0.714	0	1	DCAF	
C[C@@H]1c2cc3c(O)nc(O)nc3nc2C[C@H](C(=O)O)[C@H]1C(=O)O	587560378	GXVREGQHXLKIMM-CJKGYIPXSA-N	319.273	0.497	0	1	DCAF	
C[C@H]1O[C@@H](Nc2cc(Cl)ccc2C(=O)O)[C@@H](O)[C@@H](O)[C@H]1O	4580783	IOBCYGJFFBZLHE-NWOINBQQSA-N	317.725	0.278	0	1	DCAF	
CCC(CC)[C@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@H]1NC(=N)N	3588277	FOCBRFMNUQOMCY-LPWJVIDDSA-N	312.414	0.890	0	1	DCAF	in-vivo
CC1(C)C[C@@]2(O)C(=O)O[C@H]3O[C@@]45CCC[C@@]46[C@@H](C[C@@H]1[C@@]326)OC5=O	103104510	RMDHWCAIYRBVNJ-WODGBMHPSA-N	320.341	0.901	0	1	DCAF	
O=P(O)(O)C(CNCCc1ccccc1)P(=O)(O)O	103263989	WOPVYCSTCFSLAM-UHFFFAOYSA-N	309.195	0.500	0	1	DCAF	
CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](F)[C@@H]1O	27901508	DUOQYMIAHQYRQT-CBPNBUAGSA-N	317.708	0.110	0	1	DCAF	
C[C@H](CCNC(=O)[C@@H](N)Cc1ccccc1)P(=O)(O)O	66074173	BLIYFSSEJIFXAP-PWSUYJOCSA-N	300.295	0.629	0	1	DCAF	
COC[C@@H](NC(C)=O)C(=O)NCc1ccc(C(=O)OC)cc1	45245405	ZIJHOPNXUYOUSB-CYBMUJFWSA-N	308.334	0.241	0	1	DCAF	
CSCCNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C	618014339	UAEFKPYWAXMJJK-SUNKGSAMSA-N	322.434	0.674	0	1	DCAF	
C=C1N=C2N=CNN2C(C)=C1c1ccc2c(O)nc(O)nc2n1	587555055	MOGBNCBLFBHXQB-UHFFFAOYSA-N	309.289	0.899	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@@H]([C@@H]1NNC(=S)N1)CC2=O	587491218	KSJZBWCOTBESGB-YPMHNXCESA-N	307.375	0.987	0	1	DCAF	
COCCNc1nc2nonc2nc1N1CC[C@H](N(C)C)C1	12438461	URJHENWRLNYCHY-VIFPVBQESA-N	307.358	0.211	0	3	DCAF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@H]1C5	168909517	UQCNKQCJZOAFTQ-YYQUZTFQSA-N	301.342	0.745	0	1	DCAF	in-vitro
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	4902352	ZZLDZPJNDYTWFK-GJZGRUSLSA-N	319.405	0.750	0	3	DCAF	
CCCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2	102330094	CWKHMXLOOBRICA-XKSGDERDSA-N	321.373	0.901	0	1	DCAF	
Cc1ccc2c(c1O)NC(=O)[C@H]1CC(C=CC(N)=O)=CN1C2=O	2356389204	LSRUDYJGIJLCSO-LLVKDONJSA-N	313.313	0.793	0	1	DCAF	
CCNC(=O)[C@H]1CCCN1[C@H](C(=O)NC)c1cccc(O)c1	2356684338	NQJMFCYDGCWUDZ-KGLIPLIRSA-N	305.378	0.780	0	1	DCAF	
COCC(=O)N1CC[C@@H]2NC(=O)N(c3ccccc3)C(=O)[C@@H]21	2356876673	ZNKHLFPOARKJIU-WCQYABFASA-N	303.318	0.359	0	1	DCAF	
CO[C@@H]1CN2Cc3cc4c(cc3[C@@H]3[C@H](O)[C@@H](O)C=C1[C@@H]32)OCO4	238767295	AIBLAEJZRCMKFR-MDBLMMRSSA-N	317.341	0.374	0	1	DCAF	
OC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	253682385	IALLUPYYCOTCMB-HTFLLMIYSA-N	312.387	0.233	0	1	DCAF	
COC(=O)c1ccc2nc(CCS(=O)(=O)N(C)C)[nH]c2c1	586931993	RKNXCTUKJTYVAP-UHFFFAOYSA-N	311.363	0.783	0	1	DCAF	
O=C(N[C@@H]1CCN2C(=O)[C@@H]3CCCN3C(=O)[C@H]12)c1cccs1	2356315311	MWRRQYZTXOOKNT-SCVCMEIPSA-N	319.386	0.452	0	1	DCAF	
N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O	28098439	WMIPGJFVJAHLCT-KBPBESRZSA-N	318.373	0.981	0	1	DCAF	
COC1=C[C@]2(C(=O)N(C)C(=O)N2C)N(C=O)c2ccccc21	2356799257	UFKOTOQRCXOMPT-OAHLLOKOSA-N	301.302	0.870	0	1	DCAF	
CC[C@H](C)c1cn([C@@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	39129823	XHYDFBYSTTYMHM-BBHBSTQDSA-N	300.380	0.407	0	1	DCAF	
CN(CC(=O)OCCN)C(=O)c1coc(-c2cccs2)n1	82086696	IBSYOFLTMVIXJJ-UHFFFAOYSA-N	309.347	0.977	0	1	DCAF	
COCCn1c(=O)c(NCc2ccccc2)c2n(c1=O)CCN2	82204428	COGIBASBKMNZJG-UHFFFAOYSA-N	316.361	0.694	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2ccc(Br)c(O)c2[nH]1	586892381	SAOSAZZPDKPFJD-JGVFFNPUSA-N	317.095	0.510	0	1	DCAF	
COc1ccc(Cc2cnc(N)nc2N)cc1OS(C)(=O)=O	13726789	WKFJKDHKBGEBJS-UHFFFAOYSA-N	324.362	0.579	0	1	DCAF	
O=C(O)[C@@H]1CN(Cc2ccccc2CP(=O)(O)O)CCN1	22934018	RJZGZYKOSAHEEF-LBPRGKRZSA-N	314.278	0.223	0	1	DCAF	
N=C1N[C@H]2n3c(Br)ccc3C(=O)N3CCC[C@]23N1	2356846606	OOSHONHEIUZOTN-GXSJLCMTSA-N	310.155	0.823	0	1	DCAF	
COc1cc(/C=C/C(=O)OC[C@H]2OC(=O)C[C@@H]2O)ccc1O	238762880	XRIDGQVLGQMCMX-OLEFQQMKSA-N	308.286	0.634	0	1	DCAF	
NS(=O)(=O)c1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2c1	587040725	AYEGQIYDVAMMSF-VIFPVBQESA-N	312.376	0.114	0	1	DCAF	
CN(C)S(=O)(=O)c1cccc2nc(COCC(=O)O)[nH]c12	587563974	KZZPUSKHZOYGRQ-UHFFFAOYSA-N	313.335	0.414	0	1	DCAF	
N[C@@]1(C(=O)O)C[C@H](NC(=O)CC2CCCCC2)[C@H]2[C@H](C(=O)O)[C@H]21	1772655045	AQCRJOWGCAFEAA-CTIKTKRKSA-N	324.377	0.574	0	1	DCAF	
CCC[C@H](O)CC=C[C@@H](O)CCCC(=O)OC[C@H](O)CO	2356323653	CUOKNSVYRXIMDF-BFHYXJOUSA-N	304.383	0.521	0	1	DCAF	
CC(C)[C@@H]1CC[C@H](C)C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356506254	GZSDZJZIZBGBON-MMSSZMNWSA-N	318.410	0.264	0	1	DCAF	
COCC(=O)N1CC[C@H]2NC(=O)N(c3ccccc3)C(=O)[C@@H]21	2356876672	ZNKHLFPOARKJIU-DGCLKSJQSA-N	303.318	0.359	0	1	DCAF	
CC(=O)OCc1nc(N)c2nnn(C[C@@H]3CCCCO3)c2n1	84688177	HLSZERMYGYJVMS-VIFPVBQESA-N	306.326	0.436	0	1	DCAF	
O=c1nc2n(cc1/C=C\Br)[C@H]1C[C@H](O)[C@@H](CO2)O1	195516041	KQCPLTZMVKCRIV-IWMFZOCNSA-N	315.123	0.650	0	1	DCAF	
CC[C@H](C)CCC[C@@H](C)C(=O)O[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O	238759667	HCEJBKLMJCOIHX-VUZIRADBSA-N	304.383	0.821	0	1	DCAF	
CC(CCCCn1cnc2c1NC=NC[C@H]2O)(C(=O)O)C(=O)O	13807746	OCMHCUXUMCNAQJ-SECBINFHSA-N	324.337	0.716	0	1	DCAF	
CCCN1[C@@H]2c3cccc(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)OC	206065273	WWHHDTVJMMJKRJ-OBCWZRDOSA-N	306.362	0.395	0	3	DCAF	
O=C(c1c(Cl)nc2n1CCS2(=O)=O)N1CCCCC1	103179309	KSYQTIPTVDHBKN-UHFFFAOYSA-N	303.771	0.950	0	1	DCAF	
CC(C)[C@H](N)C(=O)N[C@@H](CC1=CN[C@H]2C=CC=C[C@H]12)C(=O)O	100681099	MPMGVUWJKBTCKR-RFGFWPKPSA-N	305.378	0.527	0	1	DCAF	
CN1c2ncc(-c3ccccc3F)nc2C(N)=NS1(=O)=O	26964983	WPRRTKVALLGXGM-UHFFFAOYSA-N	307.310	0.683	0	1	DCAF	
OC[C@H]1O[C@H](SCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	27766935	XIEHARDFMWBINW-NIFZNCRKSA-N	314.403	0.152	0	1	DCAF	
C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@@H]1C(=O)NCCO	82199148	FZTJXWHWKOPVNZ-KDHQJITESA-N	312.410	0.847	0	1	DCAF	
COC(=O)[C@@]1(OC)CCNC(=O)c2[nH]c(Br)cc21	238788875	HHWJTSBSSGESOM-LLVKDONJSA-N	317.139	0.925	0	1	DCAF	
OC[C@H](O)[C@@H](O)c1nc2c(F)cnc(Br)c2[nH]1	586888766	JLSDJTXWZCMTEX-MHTLYPKNSA-N	306.091	0.246	0	1	DCAF	
O=c1[nH]c(Nc2ccccc2)nc2c1ncn2C[C@H](O)CO	13740076	XOLURXZZWXSYJS-JTQLQIEISA-N	301.306	0.216	0	1	DCAF	
COC(=O)Cn1c(O)nc2cn(-c3ccc(Cl)cc3)c(=O)n21	1857581985	JLHKCYQWZXPXJQ-UHFFFAOYSA-N	322.708	0.819	0	1	DCAF	
O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccc1F	2356297354	RXZQYLLURACWGT-CWVYHPPDSA-N	319.336	0.838	0	1	DCAF	
COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@H]2NC(=O)c2ccno2)cc1	2356310715	DSRDKLBXSSCROQ-NZBPQXDJSA-N	318.329	0.691	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@H]3CC[C@@H](O)[C@H](O)[C@H]3O)ccc12	29403868	SOFOZJXMHRHQHD-OQUILHJVSA-N	320.341	0.979	0	1	DCAF	
COC(=O)[C@]1(O)c2c(oc3cccc(O)c3c2=O)C=C[C@@H]1OC	2356726076	WEUMJLIWMAXFKG-MEDUHNTESA-N	318.281	0.901	0	1	DCAF	
COc1ccc(S(N)(=O)=O)c(-c2cc(NC(C)=O)on2)c1	1772632287	ZNCSPDKMCZPEEJ-UHFFFAOYSA-N	311.319	0.956	0	1	DCAF	
C[N+](C)=c1ccn(C[C@H]2C[C@@H]2Cn2ccc(=[N+](C)C)cc2)cc1	169724812	CEHWBSYVSJYMBH-IAGOWNOFSA-N	312.461	0.690	0	1	DCAF	
COc1cc(C[C@@](C)(N)C(=O)O)ccc1OS(=O)(=O)O	209737423	MJKJLXUYCYMJFE-LLVKDONJSA-N	305.308	0.221	0	1	DCAF	
NCc1cc(=O)c2cc(C(=O)N3C[C@H](F)[C@H](O)C3)ccc2o1	1857580541	CJRCSDIDIOQTHD-WCQYABFASA-N	306.293	0.407	0	1	DCAF	
CSc1ncnc2c1cnn2Cc1cn(CCCCO)nn1	1655118	STCFMFGGAATXJS-UHFFFAOYSA-N	319.394	0.961	0	1	DCAF	
CCCCCCC(=O)COC1=C(O)C(=O)O[C@H]1[C@@H](O)CO	26251228	RCRCVTMRFZAQPQ-JQWIXIFHSA-N	302.323	0.591	0	1	DCAF	
CCCCCCNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)CCN	66100309	WBPJLPLVOYHJAA-ZDUSSCGKSA-N	309.414	0.482	0	1	DCAF	
COC(=O)[C@H]1CC2=C(CN1C1CCN(C(C)=O)CC1)N(C)[CH]N2	2356833332	PAULPZAVSLKELK-CQSZACIVSA-N	321.401	0.110	0	1	DCAF	
CN1CCn2cc(/C=C3/C(=O)N4C(C(=O)O)=CS[C@H]34)nc2C1	34717631	MRXVYOLTKNEJHK-VVOKDJNJSA-N	318.358	0.553	0	1	DCAF	
CC(C)N1C(=O)Cc2cc(N3C[C@H](C(N)=O)OC3=O)ccc21	35929252	FKMDICPKYZOJFW-GFCCVEGCSA-N	303.318	0.795	0	1	DCAF	investigational
COc1c(C)c2c(c3c1C(=O)O[C@@H]3O)[C@@H](O)[C@H](C(C)(C)O)CO2	14723139	HPUVYIYNRKEMMI-HFHAVAFHSA-N	324.329	0.978	0	1	DCAF	biogenic
Nc1nc(Cn2ccnc2)nc2c1nnn2C[C@H]1CCCCO1	84688462	LJDJCOAWTJYWDV-SNVBAGLBSA-N	314.353	0.617	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc(OC)c(Cl)cc2[nH]1	586941743	DRQSGYVBHIDAGA-UHFFFAOYSA-N	304.759	0.779	0	1	DCAF	
C[C@H](O)[C@H](C[C@@H]1N[C@@H](C(=O)O)CS1)SC[C@H](C)C(=O)O	1772602432	FMBQDFZIWBPYNE-GENCIFFESA-N	323.436	0.696	0	1	DCAF	
NCCCC[C@H](N)C(=O)N1CC[C@H](OC(=O)c2ccccc2)C1	13529479	AFEZJQWQIKOSCC-GJZGRUSLSA-N	319.405	0.901	0	1	DCAF	
O=C1CO[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2N1Cc1ccccn1	2356372912	OSHOXSQLZNPGKE-UONOGXRCSA-N	313.361	0.417	0	1	DCAF	
NC(=O)c1oc2ccccc2c1NC(=O)CN1CCOCC1	23386205	DKDKPLOMNVVPRM-UHFFFAOYSA-N	303.318	0.802	0	1	DCAF	
Nc1ncnc2c1ncn2[C@@H]1O/C(=C(\F)Cl)[C@H](O)[C@H]1O	27724113	XGUNXKSUYDVKHT-VUACHJKCSA-N	301.665	0.037	0	1	DCAF	
CC(=O)NC=CSC1=C(C(=O)O)N2C(=O)[C@H]([C@H](C)O)[C@@H]2C1	2356538773	PRPNUZWHFGSGRV-KADJCCMJSA-N	312.347	0.235	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2cc(Br)cnc2[nH]1	586886140	DVPQDYSDLGQSKA-PHDIDXHHSA-N	302.084	0.199	0	1	DCAF	
CS(=O)(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1	139973408	CYHOQUWQKRKJJJ-UHFFFAOYSA-N	309.391	0.375	0	1	DCAF	
Cn1cc(-c2nn([C@@H]3CCCN(C#N)C3)c3ncnc(N)c23)cn1	1857650949	WXGLVJWYJRSMPC-LLVKDONJSA-N	323.364	0.927	0	1	DCAF	
O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NC[C@@H]1CCCO1	101730265	MWEFAQMXOZMFMI-ZCRGAIPPSA-N	318.373	0.479	0	3	DCAF	
N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	50027028	OHUXOEXBXPZKPT-QWHCGFSZSA-N	302.334	0.092	0	1	DCAF	endogenous,in-man
CC(C)n1c(=O)c(NC(=O)CN)c2n(c1=O)[C@@H]1CCCC[C@H]1N2	82206013	SVVWZGVYPOLHQJ-NXEZZACHSA-N	321.381	0.397	0	1	DCAF	
Nc1nc2c(ncn2/C=C2/C[C@]23CC[P@](=O)(O)OC3)c(=O)[nH]1	43014667	JFCZPOQIPQOUOE-KMSCOEIWSA-N	323.249	0.539	0	1	DCAF	
O=C(NC1CCCCC1)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12	40972587	HHQBHYZANLCQHI-IRCOFANPSA-N	316.310	0.788	0	1	DCAF	in-vivo
CC(=O)O[C@H]1CC(C)=C2C[C@H](O)[C@](C)(O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@H]12	140433386	TXHCRRBMSROPJF-WWKHQLGGSA-N	324.373	0.948	0	1	DCAF	
CC[C@H]1O[C@@H](n2cc(CN)c(=O)[nH]c2=S)[C@H](O)[C@@H]1OC	96095109	RPZUOMJLRCWXNZ-TURQNECASA-N	301.368	0.048	0	1	DCAF	in-vitro
O=C([C@H]1COC[C@H]2CN(c3ccncn3)C[C@H]21)N1CCCCO1	299843259	PIXQMNKSAWSDCL-MCIONIFRSA-N	318.377	0.729	0	1	DCAF	
COC(=O)/C=C/CNC(=O)[C@@H](CNC(C)=O)Cc1ccccc1	169345872	GQEDXUKJLHPTPV-RZIFZGNASA-N	318.373	0.827	0	1	DCAF	
COC(=O)/C=C/C(O)=C1\COCC(OC(C)=O)=C1C(=O)OC	169351068	RXGGDNZUKPZWFZ-KBIUANSJSA-N	312.274	0.548	0	1	DCAF	
Cc1cc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)[nH]n1	58678438	HLZWMZMNUGNHBB-BIIZVAEESA-N	312.329	0.416	0	1	DCAF	
CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc3c(c2)OCO3)NC1=O	2356713585	MQZBOPQIPCOUQH-RYUDHWBXSA-N	304.346	0.987	0	1	DCAF	
Cn1c(=O)n2n(c1=O)[C@@H]1C(=CC2)C(C)(C)Oc2cc(O)ccc21	72108118	YFSYPYNSRDYDMJ-ZDUSSCGKSA-N	315.329	0.755	0	1	DCAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccnc(O)c2[nH]1	586939450	OZDMWLJAASFWOP-ZETCQYMHSA-N	322.350	0.437	0	1	DCAF	
CCN(CC)C(=O)NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	6727678	YJCPYKRZQWCHEM-MPZDIEGVSA-N	305.378	0.845	0	1	DCAF	
Cc1ccc2c(c1O)N[C@H](O)[C@@H]1CC(C=CC(N)=O)=CN1C2=O	2356539649	VGQOVCHZGQWAOI-XHDPSFHLSA-N	315.329	0.584	0	1	DCAF	
N[C@@H](CC[P@@](=O)(O)[C@H](O)c1ccc(C(=O)O)cc1)C(=O)O	143766989	ADCBPOFFPQYZOO-CABZTGNLSA-N	317.234	0.448	0	1	DCAF	
OC[C@@H]1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1	96910474	FYLOWVJRPNBUAZ-LLVKDONJSA-N	302.382	0.684	0	1	DCAF	
N=C(N)NC(=O)c1nc(-c2ccc3occc3c2)c(=N)[nH]c1N	1857599775	HNLGHUBITIGMQV-UHFFFAOYSA-N	311.305	0.508	0	1	DCAF	
Cn1c(=O)c2c(-c3ccccc3)n(-n3cnnc3)cc2n(C)c1=O	215258	PGQWZOFAFURRSC-UHFFFAOYSA-N	322.328	0.609	0	3	DCAF	aggregator
CCCNC(=O)OC[C@@H]1O[C@@H](n2ccc(N)nc2=O)CS1	26498918	ACRBRUNSDAQVLW-NXEZZACHSA-N	314.367	0.550	0	1	DCAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C[C@H](O)C(C)=C2[C@@H]2OC(=O)[C@H](C)[C@@H]12	2356509926	HESYZWSIXKPOGQ-UQKGSKOOSA-N	324.373	0.948	0	1	DCAF	
Nc1ncnc2c1c(Oc1cc(O)ccn1)nn2[C@H]1C[C@H](O)C1	1911578377	UNCDGSOMEUIPEV-XWEPSHTISA-N	314.305	0.997	0	1	DCAF	
CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC1	86035701	NZNWCYFBFHHMLM-FVUFVHQMSA-N	316.394	0.328	0	1	DCAF	in-man
CCc1nc(C(=O)N2CCC[C@H]2C(=O)N2CCNCC2)cs1	82073174	PFUGLAACUNDZQJ-LBPRGKRZSA-N	322.434	0.742	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc(OC)cc(OC)c2[nH]1	586942203	IMTJDBUFKOIGJT-UHFFFAOYSA-N	300.340	0.134	0	1	DCAF	
CC(C)NC(=O)N[C@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	28253242	IXSDFVYGBKYFPZ-ACLDMZEESA-N	301.368	0.210	0	1	DCAF	
COc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OC)n1	28386796	KMJJYNROMMKXEQ-UHFFFAOYSA-N	311.323	0.280	0	1	DCAF	
CO[C@]1(CO)NC(=O)C(=Cc2c[nH]c3ccccc23)NC1=O	2356405350	QPYZUFUUNHUIIL-HNNXBMFYSA-N	301.302	0.090	0	1	DCAF	
COCCc1nccc(C[C@H]2[C@@H](N(C)C)C[C@H](O)[C@H]2CO)n1	2356748596	JSGVYQKUWFZZAT-QPSCCSFWSA-N	309.410	0.128	0	1	DCAF	
CC(C)C=CC=CC(=O)NCCC(=O)N[C@H]1CCCNC1=O	2356787667	BOQTVXNEPKMGCB-ZDUSSCGKSA-N	307.394	0.656	0	1	DCAF	
O=C(C[C@]1(C(=O)O)CCC[C@@H](CO)[C@H]1O)c1cc(O)ccc1O	2356815200	CPNZZPJVTYYGTI-FVLGBLRTSA-N	324.329	0.895	0	1	DCAF	
O=C1O[C@@H]2C(O)=C(O)C=C3C(=O)O[C@@H]4C(O)=C(O)C=C1C4=C32	2356861141	UFXQHRPPBSEKLH-RYUDHWBXSA-N	304.210	0.669	0	1	DCAF	
CC(=O)n1cc(F)c(=O)n([C@H]2OC(=O)c3ccccc32)c1=O	28229629	OJKTVZGMKGFTBH-LBPRGKRZSA-N	304.233	0.527	0	1	DCAF	
CC(=O)Oc1ccc(C[C@H](N)C(=O)NC(C)C)cc1OC(C)=O	64475200	FNLGTQDEHZCYOD-ZDUSSCGKSA-N	322.361	0.932	0	1	DCAF	
CC(C)(C)CC(=O)O[C@@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	26851298	NWZIMBCJMGLFCD-BQSNPHCVSA-N	318.366	0.564	0	1	DCAF	
C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](O)[C@H](O)C(=O)O1	27073752	ZACUXJNBMSDSMR-CWBVQFHFSA-N	314.378	0.128	0	1	DCAF	
COC(=O)[C@]1(O)CCc2oc3cc(CO)cc(O)c3c(=O)c21	2356838438	LZUDAFJZTVIIHS-HNNXBMFYSA-N	306.270	0.298	0	1	DCAF	
CN(C(=O)c1ccccc1)[C@@H]1[C@H](O)CO[C@@H]2OC(C)(C)O[C@H]21	13349631	GLRGJBBSHVWJHU-GUIRCDHDSA-N	307.346	0.996	0	1	DCAF	biogenic
O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NC1CCC1	95677458	RGLUKSSVDYQFDC-MELADBBJSA-N	308.378	0.256	0	1	DCAF	
CC(=O)N[C@@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO	95906867	YUPASXVMZIVORB-BZUAXINKSA-N	324.421	0.894	0	1	DCAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cnncc2[nH]1	586937343	CPIYRTUYBWKKHR-ZETCQYMHSA-N	307.339	0.126	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2cc(F)cc(Br)c2[nH]1	586885669	CXNRZNROVYBQEX-HTQZYQBOSA-N	319.086	0.943	0	1	DCAF	
CC(=O)n1[nH]c(C)c(-c2ccc3c(O)nc(O)nc3n2)c1=O	587555525	PJHDTGLGKAUVOL-UHFFFAOYSA-N	301.262	0.561	0	1	DCAF	
CC(C)N[C@@H]1CO[C@H](CNS(=O)(=O)c2ccccc2)[C@@H]1O	2356312374	UXZWYVCWLDHLDX-MGPQQGTHSA-N	314.407	0.091	0	1	DCAF	
C[C@@H]1CCC[C@H](NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)[C@@H]1C	7141161	BMHDGPZMIKRYQZ-KKZNHRDASA-N	323.349	0.161	0	3	DCAF	
N[C@H](C(=O)N1C[C@H]2C[C@H]2C1)C12CC3C[C@@](O)(C1)C[C@@](O)(C3)C2	101097130	RDJSDNOYNNHIBP-JZIZRUCRSA-N	306.406	0.238	0	1	DCAF	
CC1(C)O[C@@H]2[C@H](O[C@H]([C@@H](O)CO)[C@H]2OC(=O)C2CCCC2)O1	26851363	HDNFFDDECSKUTB-ILOGHGLZSA-N	316.350	0.318	0	1	DCAF	
O=C1c2cc3c(cc2[C@@H]2[C@H](O)[C@H](O)C[C@H]4CCN1[C@@H]24)OCO3	2356593345	IFPUERIWYQEXME-LHUVKODFSA-N	303.314	0.469	0	1	DCAF	
CN1[C@H]2C[C@H]3C[C@H]1[C@@H](O3)[C@@H]2OC(=O)[C@](O)(CO)c1ccccc1	2356680160	XPSOWKZBQQGOCO-CTMWFGIQSA-N	319.357	0.022	0	1	DCAF	
NC(=O)CC[C@@H](NC(=O)c1nc2ccccc2cc1O)C(=O)O	2356859472	SUYSEAZIUVYHDG-SNVBAGLBSA-N	317.301	0.389	0	1	DCAF	
C[C@H](NC(=O)c1[nH]ccc(=O)c1O)C(=O)NCc1ccccc1	36519315	IVGUETSKLHSJIR-JTQLQIEISA-N	315.329	0.515	0	1	DCAF	
Cn1ccc(=N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)cc1	377813707	SOSLTVKKLIDCOY-SCVCMEIPSA-N	307.375	0.441	0	1	DCAF	
NC(=O)NCCC[C@H](N)c1nc2cc3nc(O)[nH]c3cc2[nH]1	587258617	AFWVXODKIXKYLF-LURJTMIESA-N	303.326	0.593	0	1	DCAF	
CNC(=O)N1C[C@@H]2C[C@H](C(=O)NCc3cccnc3)[C@H](C1)O2	1857588751	DOTWBKOGADYGDP-AVGNSLFASA-N	304.350	0.127	0	1	DCAF	
N[C@H]1CCN(c2cc3c(cc2F)c(=O)n(O)c(=O)n3C2CC2)C1	4638270	IAYHBBNYQGUXIC-QMMMGPOBSA-N	320.324	0.412	0	1	DCAF	
N=C(N)NCCC[C@H]1NC(=O)N(C=Cc2ccc(O)cc2)C1=O	2356473200	WXHLWIZGEJEWKS-GFCCVEGCSA-N	317.349	0.547	0	1	DCAF	
CC[C@@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OCc1ccccc1	29403065	OGHRPZXARYWUIK-NWDGAFQWSA-N	308.334	0.427	0	1	DCAF	
O=P(O)(O)C(C[n+]1ccc2ccccc2c1)P(=O)(O)O	35049983	AOOUIGKMXGBWHD-UHFFFAOYSA-O	318.182	0.809	0	1	DCAF	
OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCCc3cc(Cl)ccc32)O1	199354563	WFVLZLVSBNMTQO-FAAHXZRKSA-N	314.765	0.959	0	3	DCAF	
C[C@H](C(=O)O[C@@H](O)[C@H](O)[C@H](O)CCO)c1c[nH]c2ccccc12	238782615	YORRNUUCBAOIGW-XJSLDCJVSA-N	323.345	0.237	0	1	DCAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ncc[nH]c-2n1	586939420	OFYZVSSJHKZBPS-SSDOTTSWSA-N	307.339	0.078	0	1	DCAF	
Nc1ncnc2c1ncn2C[C@H](O)COc1ccc(F)cc1	169318229	MEMJREMBWVAKKA-JTQLQIEISA-N	303.297	0.988	0	1	DCAF	
N[C@@H]1N[C@H](N)[C@@H]2C[C@@H](CN3CC[C@@H]4CCCC[C@H]43)CC[C@@H]2N1	166400729	HDQIGGQUKAQTGU-ZXPKRNLXSA-N	307.486	0.756	0	1	DCAF	in-vitro
CNC(=O)[C@H](C1CC1)N1CCC[C@@H]1C(=O)NCc1cccnc1	2356290666	YRUNYTDCGBMAIJ-CABCVRRESA-N	316.405	0.687	0	1	DCAF	
CNC(=O)COc1ccccc1OC[C@H](O)[C@@H](C)NC(C)C	28768927	MBGUZDMWWBKRGE-OLZOCXBDSA-N	310.394	0.938	0	1	DCAF	
Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cnc12	28363884	RPMSZWFSUOOGRN-UHFFFAOYSA-N	309.333	0.901	0	1	DCAF	
O=Cc1ccc([C@H](O)[C@@H](O)CO)n1CCc1ccc(O)cc1	2356718219	OFBWCUWERYAJIG-HOTGVXAUSA-N	305.330	0.636	0	1	DCAF	
CC(=O)O[C@@H]1C[C@H](CCO)O[C@@]2(C1)C[C@@](C)(O)C[C@@H](CO)O2	26167103	LJPNLWMMYKQGBD-AIEDFZFUSA-N	318.366	0.098	0	1	DCAF	
COc1cc(C(=O)N(CCCCO)C(=N)N)cc(OC)c1O	238773413	DEQFJPVWHOMNOG-UHFFFAOYSA-N	311.338	0.518	0	1	DCAF	
CCOC(=O)Cc1ccc2nc([C@H](O)[C@@H](O)C(=O)O)[nH]c2c1	586887273	ILZRRAGHSNITTJ-VXGBXAGGSA-N	308.290	0.147	0	1	DCAF	
Nc1ccc(Cc2nc3ccc(S(N)(=O)=O)cc3[nH]2)cn1	587253792	FOTZMPBOWRCOBG-UHFFFAOYSA-N	303.347	0.778	0	1	DCAF	
Cc1cc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)[nH]n1	169361604	HLZWMZMNUGNHBB-GYCFFSRWSA-N	312.329	0.416	0	1	DCAF	
CC(C)[C@](O)(CC(=O)OCC1=CCN2CC[C@H](O)[C@H]12)[C@H](C)O	2356485455	HSLNGMXZIPFAKH-DLKVLKDVSA-N	313.394	0.063	0	1	DCAF	
C[C@@H](O)[C@@H](C(=O)O)[C@@H]1NC(C(=O)O)=C([C@H]2CCCO2)S1	103556459	CGJDLFMMMJEANA-DAGMQNCNSA-N	303.336	0.206	0	1	DCAF	in-vitro
C[C@@H]1OC(P(=O)(O)O)=CC[C@@H]1n1cnc2c(N)ncnc21	28762192	LURJUGLYUIGIRZ-BQBZGAKWSA-N	311.238	0.778	0	1	DCAF	
COc1ccc(/C=C/C(=O)O[C@H]2[C@H](C)O[C@@H](O)[C@H](O)[C@@H]2O)cc1	138996130	OIVQXJWRPCWLAI-SLUYAGALSA-N	324.329	0.079	0	1	DCAF	
O=C(O)[C@@H]1[C@@H]2C=C[C@H](O2)[C@@H]1C(=O)NCc1ccc2c(c1)OCO2	195443815	NHKZEKPKHWHYRD-AUZPSNTRSA-N	317.297	0.686	0	1	DCAF	
CNC(=O)C[C@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O	98208909	IDTVHJPHANVLIO-VIFPVBQESA-N	317.234	0.538	0	1	DCAF	in-vitro
O=c1nc(O)ccn1[C@@H]1C[C@@H](O)[C@H](CNCc2ccccc2)O1	253685442	JFCBWRBGLGUNPH-IPYPFGDCSA-N	317.345	0.387	0	1	DCAF	
COC(=O)c1cc2[nH]c(-c3cnc(N)nc3O)nc2cc1OC	587253482	KSCHBAUOOPQJPT-UHFFFAOYSA-N	315.289	1.103	0	1	DCAF	
CS(=O)(=O)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1	587970617	LPMKVANQCNPZQM-ILWJIGKKSA-N	324.314	0.465	0	1	DCAF	
COc1ccc(C=O)c(-c2nc3c(O)nc(N)nc3[nH]2)c1OC	587793867	LWYTXRNAVQRXFE-UHFFFAOYSA-N	315.289	1.137	0	1	DCAF	
COC(=O)[C@H]1c2c(oc3cc(CO)cc(O)c3c2=O)CC[C@H]1O	2356388639	MKTAQUYGAHEXED-AMIZOPFISA-N	320.297	0.555	0	1	DCAF	
NS(=O)(=O)c1cccc(C(=O)c2cccc(C(=O)O)n2)c1	27518914	QMLMHSQEURXZJT-UHFFFAOYSA-N	306.299	0.658	0	1	DCAF	
CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccn2)[C@@H]1O	2356859262	SSRXNARUSMKOPG-OWYFMNJBSA-N	307.394	0.366	0	1	DCAF	
O=C(O)C[C@@H]1OC(=O)C=C1[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O	238740221	KUJDOUXXVFFHCT-IFUGULHKSA-N	322.269	0.089	0	1	DCAF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4[C@@H](O)N(C[C@H]2O)[C@@H]3C1)OCO5	238750292	ZSTPNQLNQBRLQF-VOLCMEBKSA-N	317.341	0.678	0	1	DCAF	
CNS(=O)(=O)NCc1nc2c(Cl)cnc(Cl)c2[nH]1	586943004	VESSQOIAEDRYBL-UHFFFAOYSA-N	310.166	0.819	0	1	DCAF	
OC[C@H](O)[C@@H](O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	586892619	UQIGCXZBOSDRLK-ZAFYKAAXSA-N	312.635	0.363	0	1	DCAF	
Cc1cc2c(cc1O)[C@](C)(c1nn(C)cc1N)N[C@H](C(=O)O)C2	963521829	CJYLMTBMYCEIKW-BLLLJJGKSA-N	316.361	0.879	0	1	DCAF	
CCCCN(C)c1c(N2CCN(C(=O)OCC)CC2)c(=O)c1=O	5068826	IAKSXYXAWZODCB-UHFFFAOYSA-N	323.393	0.797	0	1	DCAF	
COc1ccc([C@H]2NC(=O)C[C@@H]2C(=O)N2CCOCC2)cc1	206025363	FUJWDPOJHCXQHU-DZGCQCFKSA-N	304.346	0.731	0	3	DCAF	
CCCC(=O)OCn1c(=O)c(F)cn([C@@H]2CCCO2)c1=O	28966466	VQTJKRBLTHCKJZ-JTQLQIEISA-N	300.286	0.759	0	1	DCAF	
COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@H](O)C=C3[C@H]1N(C2)C[C@@H]3O	2356446206	BBMBFCIYMSUKHW-PWGAFSCYSA-N	319.357	0.008	0	1	DCAF	
Cc1ccc2c(c1O)N[C@H](O)[C@H]1CC(C=CC(N)=O)=CN1C2=O	2356539647	VGQOVCHZGQWAOI-IAQYHMDHSA-N	315.329	0.584	0	1	DCAF	
O=C(N[C@@H]1[C@H](c2cncnc2)C[C@H](O)[C@H]1O)c1ccc(F)cc1	2356613251	FFFBGEYCHKIOJA-BYNSBNAKSA-N	317.320	0.623	0	1	DCAF	
CO[C@]12C[C@H](C)[C@]3(O)C(=CC1=C(C)C(=O)O2)[C@](C)(O)C[C@H]3O	2356834615	KDBZVZTXBQKLBP-WVFROQCRSA-N	310.346	0.415	0	1	DCAF	
Cn1c(=O)c2cc(Cc3ccccc3F)c(=O)[nH]c2n(C)c1=O	212429077	WLQGNXIOKAONMW-UHFFFAOYSA-N	315.304	0.655	0	1	DCAF	
COc1cccc(Nc2nc(NCCN)ncc2C(N)=O)c1	40897148	OGNMTHFRYMWMLE-UHFFFAOYSA-N	302.338	0.698	0	1	DCAF	
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1CNCc1ccccc1	95581487	QEPPALFGXGERAA-AEGPPILISA-N	320.345	0.009	0	1	DCAF	
NC(=O)NCCC[C@H](N)c1nc2ccc([C@@H](N)N=O)cc2[nH]1	587259332	JDCOQYOFRMNRQC-KWQFWETISA-N	305.342	0.735	0	1	DCAF	
CS(=O)(=O)CC(=O)n1ncc2ccc(Cl)cc2c1=O	587654061	HDVMHWYEEUGKRB-UHFFFAOYSA-N	300.723	0.735	0	1	DCAF	
Nc1nc(O)c2nc(CCNC(=O)Cc3ccccc3)[nH]c2n1	587228031	DXTGRNKHMFYALM-UHFFFAOYSA-N	312.333	0.542	0	1	DCAF	
COCCCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2	13581884	DUVDGPSZMWUUNP-CYBMUJFWSA-N	316.398	0.985	0	1	DCAF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5=O	169343525	NKNGMQYKBKVDKI-YYIAUSFCSA-N	315.325	0.385	0	1	DCAF	
CC1=CN2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	103270013	DMZAYBHDNCSRBI-LALPHHSUSA-N	303.387	0.990	0	1	DCAF	
O=C(O)C1=N[C@@H](C(=O)O)CC(C=CN2CCC[C@@H]2C(=O)O)=C1	2356418204	CCXPAUKIWRMEET-GHMZBOCLSA-N	308.290	0.358	0	1	DCAF	
O=C(O)CN1N=C2c3ccccc3CCC[C@H]2[C@H](C(=O)O)C1=O	27518223	XNHGNZKSZVPBDH-AAEUAGOBSA-N	316.313	0.971	0	1	DCAF	
O=C(O)[C@H]1CN(Cc2cccc(CP(=O)(O)O)c2)CCN1	26739572	QUUIEJSJXLOELW-GFCCVEGCSA-N	314.278	0.223	0	1	DCAF	
CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)C(C)(C)N)cc1	118168226	JPCUWLVKAJJSLN-CYBMUJFWSA-N	319.361	0.430	0	1	DCAF	
CC[C@@H](COC(=O)C1CCCCC1)NC(=O)[C@H](N)CC(=O)O	27646991	GAEFWMZOHRFHFI-NWDGAFQWSA-N	314.382	0.807	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O)C1CCCC1	2356698434	VZJRQRYUNTXCTQ-HRCADAONSA-N	319.405	0.606	0	1	DCAF	
COC(=O)c1cccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1	98209570	RTLRPYDATNEMNB-UHFFFAOYSA-N	318.285	0.333	0	1	DCAF	in-vitro
CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](OC(=O)C(C)(C)C)[C@H]2O1	253754504	NDMSYNRWNQKWKS-ILAIQSSSSA-N	304.339	0.174	0	1	DCAF	
O=C(O)[C@H]1[C@H](c2nc3c(S)nc(S)nc3[nH]2)[C@H]1C(=O)O	587970648	MDHRWUVMEADECG-FFEAPLRNSA-N	312.332	0.429	0	1	DCAF	
NS(=O)(=O)c1cccc2nc([C@@H](O)c3cccc(O)c3)[nH]c12	586888841	CZJZYQMOKABRIN-ZDUSSCGKSA-N	319.342	0.998	0	1	DCAF	
C[C@@H](Oc1ccccc1)C(=O)Nc1cc(=O)n(C)c(=O)n1C	2711281	YVKXXCRAXRFLAI-SNVBAGLBSA-N	303.318	0.490	0	1	DCAF	
CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	29411256	IBOHPBGICFUISW-QQASPZFMSA-N	312.369	0.591	0	1	DCAF	
CNC(=O)[C@H](C1CC1)N1CCC[C@H]1C(=O)NCc1cccnc1	2356290667	YRUNYTDCGBMAIJ-GJZGRUSLSA-N	316.405	0.687	0	1	DCAF	
CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@@H](N)CO[C@H]32)cc1	2356841857	MIPMLZUOSKPTSA-DGAVXFQQSA-N	316.365	0.072	0	1	DCAF	
CN[C@](N)(C(=O)CCCC(=O)O)[C@H](C)CC1C=CC(N)C=C1	31439151	IYJXSJJCXYNKBU-OCLKLICZSA-N	309.410	0.781	0	1	DCAF	in-vitro
C[S@@](=O)c1nc(N)c2c(n1)C(=O)C(c1ccccc1)=[N+]2[O-]	45339821	CLMBCPXSWQTUBR-NRFANRHFSA-N	302.315	0.624	0	1	DCAF	
COCC(=O)NCC1CCN(C(=O)C(=O)c2cccs2)CC1	199720536	BDYRHQHMTNWVID-UHFFFAOYSA-N	324.402	0.932	0	3	DCAF	
N[C@@H](CC[P@](=O)(O)[C@H](O)c1c[nH]c2ncccc12)C(=O)O	1772627375	KUURPSPCGMMTRS-CABZTGNLSA-N	313.250	0.626	0	1	DCAF	
NS(=O)(=O)c1cc2c(s1)S[C@@H](CC(=O)O)C(=O)N2	13733624	AXDJORCIGPLOSD-BYPYZUCNSA-N	308.362	0.283	0	1	DCAF	
CNc1ncnc2c1ncn2[C@H]1C=C[C@@H](COS(N)(=O)=O)C1	1639437	SCNCCIPFHLYYBM-BDAKNGLRSA-N	324.366	0.205	0	1	DCAF	
Cn1c(=O)c2[nH]c(-c3ccc(Cl)cc3N)nc2n(C)c1=O	26016222	AHWULPFNBGPTJA-UHFFFAOYSA-N	305.725	0.863	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccncc2)[C@H]2CO[C@@H](O2)[C@@H]1N1CCCCC1	2356872186	YQCYNPLEXAKZCN-HHARLNAUSA-N	319.405	0.510	0	1	DCAF	
O=S1(=O)C[C@@H](N2CCCC2)[C@H](COCc2ccccc2)N1	72121499	HJNQCHNLAJBOKZ-LSDHHAIUSA-N	310.419	0.969	0	3	DCAF	
O=C(O)[C@H]1CN([C@H](c2ccccc2)P(=O)(O)O)CCN1	95614269	IQVRRMXXZQMFLA-MNOVXSKESA-N	300.251	0.221	0	1	DCAF	
CCCCOC(=O)[C@@H](N)CCC(=O)NCCSC(C)=O	653706309	DCMNJADQZQEFHH-NSHDSACASA-N	304.412	0.833	0	1	DCAF	
CCCCCC(=O)N1CCN(c2nnc3nncn3n2)CC1	653823219	IOOIOYBHDVLMNF-UHFFFAOYSA-N	304.358	0.143	0	1	DCAF	
CCOC(=O)Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587777333	FEMPDPXRBGPLAS-UHFFFAOYSA-N	311.363	0.919	0	1	DCAF	
O=C(O)CNCCNCc1nc2cc(C(=O)O)c(F)cc2[nH]1	587229458	XSQDUUWYCDZULS-UHFFFAOYSA-N	310.285	0.164	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NCc2ccccn2)[C@H]1O	2356287808	QDHIMCCZPSZXJT-OFQRWUPVSA-N	321.421	0.852	0	1	DCAF	
CC(=O)c1nc([C@@H](O)[C@H](O)[C@H](O)CO)c(-c2ccccc2)[nH]1	40943282	GNGWYAHIABEKGU-LERXQTSPSA-N	306.318	0.027	0	1	DCAF	
CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@H](F)[C@@H]1O	253637272	DUOQYMIAHQYRQT-IBLRLFODSA-N	317.708	0.110	0	1	DCAF	
Cn1nc(-c2nc3ccc(-n4cnnn4)cc3[nH]2)c(F)c1O	587155804	SNUZMGCDGMPFTK-UHFFFAOYSA-N	300.257	0.784	0	1	DCAF	
COc1ccc(/C=c2\[nH]/c(=C/C(C)C)c(=O)n(O)c2=O)cc1	169727827	ZQDNWJQKCYPOIY-MGDWIPCISA-N	302.330	0.048	0	1	DCAF	
CCNS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1	1857628148	KKLRCEUOYJHRQZ-AOOOYVTPSA-N	324.410	0.369	0	1	DCAF	
CCN(CC)c1n[n+]([O-])c2cc3c(cc2[n+]1[O-])C[C@H](N(C)C)C3	101636551	ZYJPPJSPXJKMQV-ZDUSSCGKSA-N	317.393	0.377	0	1	DCAF	
O=C(O[C@@H]1C=C(CO)[C@@]2(CO)OCC[C@H]12)c1ccc(O)cc1	14685369	CTGYLQZOUPENGN-IIAWOOMASA-N	306.314	0.618	0	1	DCAF	biogenic
N[C@@H](Cc1ccc2c(c1)[C@H](C(=O)O)C[C@H](C(=O)O)N2)C(=O)O	85588168	QBBGWMASRQJPHL-WCABBAIRSA-N	308.290	0.078	0	1	DCAF	in-vitro
CCCc1c(O)ccc2c1O[C@@](CO)(C[C@H](O)CO)CC2=O	587491929	XMBUWPAUXXSUBL-QFYYESIMSA-N	310.346	0.784	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2ccnc(Br)c2[nH]1	586886632	FVTUMQSUIQVHAY-PHDIDXHHSA-N	302.084	0.199	0	1	DCAF	
O=C(O)c1cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cc1F	587971063	RYINQVBEASSTAB-PSVAKVPMSA-N	308.221	0.899	0	1	DCAF	
CC1(C)O[C@@H]2CO[C@@]3([C@@H](O)CCO)OC(C)(C)O[C@H]3[C@@H]2O1	5925012	NQRQVLKEFOWEFJ-TUYISWAISA-N	304.339	0.128	0	1	DCAF	
N=C(N)NCCC[C@@H](NC=O)C(=O)c1nc2ccccc2s1	13612356	ZAZGAQWCQCKJLC-SNVBAGLBSA-N	319.390	0.857	0	1	DCAF	
CC(C)NC1=NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2N1	13643977	GTYZXTQMVHGJPL-UHFFFAOYSA-N	317.392	0.558	0	1	DCAF	
O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2c(F)cccc2c1=O	28572313	WEYKOTDQBMJFCK-KGLIPLIRSA-N	319.336	0.608	0	1	DCAF	
O=C(CO)N1CCC[C@]12CCN(c1ncnc3[nH]ccc13)C2	143587169	HUZAHBAYASGOJW-OAHLLOKOSA-N	301.350	0.522	0	1	DCAF	
Nc1cc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c2cn1	587140665	IBQYXABTZXMEBI-UHFFFAOYSA-N	307.310	0.994	0	1	DCAF	
CCOC(=O)CCCCCn1c(=O)c2c(ncn2C)n(C)c1=O	13652426	GEFZCBYSJLMPCG-UHFFFAOYSA-N	322.365	0.557	0	1	DCAF	
C[C@H]1[C@H]2C[C@H]([C@H](S(=O)(=O)N3CCOCC3)C2=O)C1(C)C	27623	CAGCIDMKRSNJDS-WGBDABJCSA-N	301.408	0.898	0	1	DCAF	
COc1ccccc1C(=O)N1CC(=O)N(CC(C)C)C[C@@H](O)C1	105849878	HOFZZUFLDOVRAR-CYBMUJFWSA-N	320.389	0.997	0	1	DCAF	
CCN1c2nc(C)c(Br)nc2C(N)=NS1(=O)=O	27315372	POKMZDVBCYLJEC-UHFFFAOYSA-N	320.172	0.338	0	1	DCAF	
CC(C)NC(=O)N[C@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O	28253229	IXSDFVYGBKYFPZ-ZKWXMUAHSA-N	301.368	0.210	0	1	DCAF	
O=C(O)[C@H]1[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)[C@H]1C(=O)O	587970262	DQTNCCNKVWCKRP-OWUUHHOZSA-N	314.261	0.037	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O	2356287809	QDHIMCCZPSZXJT-YCPHGPKFSA-N	321.421	0.852	0	1	DCAF	
CC1(C)O[C@H]2[C@@H](NCc3c[nH]c4nc(N)nc(O)c34)C=C[C@H]2O1	29415408	QYDWSOGBANQSFA-NGZCFLSTSA-N	317.349	0.794	0	1	DCAF	
Cc1cn(CCOC2(P(=O)(O)O)CCCC2)c(=O)[nH]c1=O	45358401	ADHNZEZJZJEWQG-UHFFFAOYSA-N	318.266	0.310	0	1	DCAF	
O=C(CN1CCOCC1)N[C@H](CCc1ccccc1)C(=O)O	299851166	AHNYHRJIQAYZGZ-CQSZACIVSA-N	306.362	0.521	0	1	DCAF	
COC(=O)/C(C)=C1\C(=O)O[C@@]2(C)[C@H]([C@@H]1O)[C@](C)(CO)[C@H]1C[C@H]12	1772645633	XZJWQSHQHLHWSV-GLHGHQERSA-N	310.346	0.417	0	1	DCAF	
COC1=CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC(C)=O)c1ccccc1	36378707	DQJXODINMCPGGU-QXSJWSMHSA-N	322.313	0.468	0	1	DCAF	
CCN1CCN(c2ncc(C)c(NCCC(=O)OC)n2)CC1	82202659	VWZFCRZCIBYYFS-UHFFFAOYSA-N	307.398	0.902	0	1	DCAF	
CC1=CC[C@H](C(C)(C)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	14588948	NZNWCYFBFHHMLM-JRULLXGZSA-N	316.394	0.328	0	1	DCAF	endogenous,in-man
CN(CC(N)=O)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O	58626952	IKAWXRIWROBKBL-UHFFFAOYSA-N	302.290	0.332	0	1	DCAF	in-vitro
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3cccnc3)[C@H]2O)c1	2356604100	SQRRSSRNOOSDDE-CWVYHPPDSA-N	316.361	0.402	0	1	DCAF	
CO[C@@H]1C[C@H](O)C(=O)N1[C@H]1OCC=C1COC(=O)c1ccc[nH]1	13378994	XXNXFWDNPYKFDJ-SCRDCRAPSA-N	322.317	0.020	0	1	DCAF	biogenic
Nc1nnc(CS(=O)(=O)C2=NNC[C@H]2c2ccccc2)o1	1772650097	OTKMUAJMIVDOMV-VIFPVBQESA-N	307.335	0.267	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc(F)cc1	169353660	GODBNPVWGCZFKX-NEPJUHHUSA-N	321.308	0.668	0	1	DCAF	
CCOP(=O)(COCCn1ncc(=O)[nH]c1=O)OCC	1647353	ABOHDBGEFFGUHI-UHFFFAOYSA-N	307.243	0.172	0	1	DCAF	
CC(=O)[C@H]1[C@@H](c2cccnc2)NC(=O)N[C@]1(O)C(F)(F)F	4003401	BIEHCHUXQPTPAS-IQJOONFLSA-N	303.240	0.892	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]4C[C@@H]43)[C@H]2C1=O)c1ccncc1	100066822	RGTBYNJLXMRUQN-DHRKEOQWSA-N	309.325	0.780	0	1	DCAF	
CCCNC(=O)N[C@@H]1C[C@H](COc2cccc(C)n2)[C@@H](O)[C@@H]1O	2356289994	FWBWXGJCRXKVOQ-QHSBEEBCSA-N	323.393	0.588	0	1	DCAF	
C[C@H]1CNc2c(NCC3CCCCC3)c(=O)n(CCN)c(=O)n21	82211874	XXELBMGYQDWSIR-NSHDSACASA-N	321.425	0.947	0	1	DCAF	
O=C(NCCc1ccccc1)[C@@H]1CN[C@H](C(=O)N2CCCC2)C1	14949311	AHACAAIJLXKRGT-HOTGVXAUSA-N	315.417	0.946	0	1	DCAF	
CC(C)NCCCNc1c(NCCCNC(C)C)c(=O)c1=O	169326103	AIDPQPMVIBDZQC-UHFFFAOYSA-N	310.442	0.883	0	1	DCAF	
C/C(=C/C=C\[C@H](C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O	5431906	VZFRNCSOCOPNDB-XVSGGLDNSA-N	311.334	0.973	0	1	DCAF	in-vitro
Nc1nc(Cl)c2ncn(CCOCP(=O)(O)O)c2n1	26184380	MHGJLLIMBHHWOI-UHFFFAOYSA-N	307.634	0.214	0	1	DCAF	
CCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1=O	29126859	ICOKLBOOTYPOPI-UHFFFAOYSA-N	314.338	0.595	0	1	DCAF	
C[P@](=O)(O)OC[C@H]1C=C[C@H](n2cnc3c(N)ncnc32)O1	26661916	LXUHXEUEFATWDU-HTQZYQBOSA-N	311.238	0.694	0	1	DCAF	
O=S(=O)(c1ccccc1)c1c(OCCCCO)no[n+]1[O-]	64527252	BHVOYWSKJSRXRV-UHFFFAOYSA-N	314.319	0.292	0	1	DCAF	
C[C@@H]1CNc2c(NCc3ccsc3)c(=O)n(CCN)c(=O)n21	82211120	BGFAIUKBPOYIGM-SECBINFHSA-N	321.406	0.629	0	1	DCAF	
C[C@]12C(=O)N([C@H](CCCN)C(=O)O)C(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1	95909431	FDESPRWUFCRYBB-PZSFLXJQSA-N	310.350	0.121	0	1	DCAF	biogenic,in-vitro
Cc1cc(C(=O)N2CCOC[C@@H]2c2nc(C)c[nH]2)nc(O)n1	299850373	CGNVBGIYJPHOJJ-LLVKDONJSA-N	303.322	0.736	0	1	DCAF	
O=C(O)[C@@H]1NC[C@@H]2CCc3nc4nc(O)nc(O)c4cc3[C@@H]21	587555005	LMMPOOHBPJEVFY-MPWNKIQUSA-N	302.290	0.138	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2c(Br)ccnc2[nH]1	586921414	FFRMLNJFIMOFLA-YFKPBYRVSA-N	321.071	0.898	0	1	DCAF	
COCCOC(=O)[C@H]1C(C)=N[C@]2(O)c3ccccc3C(=O)[C@@]12O	5958261	PJHZHXYVSKXHCV-KCXAZCMYSA-N	319.313	0.039	0	1	DCAF	
COc1ccc(-c2cnc3c(n2)C(N)=NS(=O)(=O)N3C)cc1	26991319	GEVGHLOWYSZUFT-UHFFFAOYSA-N	319.346	0.552	0	1	DCAF	
COCCNC(=O)[C@@]1(C)CCN(C(=O)c2nc(C)oc2C)C1	61903721	JCPOKRRECVEOIS-HNNXBMFYSA-N	309.366	0.906	0	3	DCAF	
Cc1ccc(S(=O)(=O)N2N=Cc3ccc(F)cc3B2O)cc1	195383485	LRNJYNPNOIASPO-UHFFFAOYSA-N	318.138	0.860	0	1	DCAF	
OC[C@H]1O[C@H](n2cnc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@@H]1O	13542801	XHSQDZXAVJRBMX-WYUUTHIRSA-N	319.144	0.955	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)NC(N)=N[C@@H]1c1ccc(OC)c(OC)c1	169353584	WNOJQEUKDUICCC-NWDGAFQWSA-N	321.333	0.369	0	1	DCAF	
C[C@H](C(=O)O[C@H](O)[C@@H](O)[C@@H](O)CCO)c1c[nH]c2ccccc12	2356393949	YORRNUUCBAOIGW-KXLSUUCQSA-N	323.345	0.237	0	1	DCAF	
Cc1nc(C)c2c(n1)O[C@H](Cn1ncc(N(C)C)cc1=O)C2	20538960	ZPVNINJEPFLBRA-LBPRGKRZSA-N	301.350	0.720	0	1	DCAF	
Cc1cccc(COc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1	45337362	AFSVTGXZVYXITM-UHFFFAOYSA-N	314.345	0.858	0	1	DCAF	in-vivo
CCCS(=O)(=O)N1C[C@H]2COC[C@@]2(CN2CCOCC2)C1	299842444	GJSPSWMZXWEDOQ-UONOGXRCSA-N	318.439	0.007	0	1	DCAF	
COC(=O)c1cccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	587970642	MAJBBXHOXPAJOZ-AYMMMOKOSA-N	304.258	0.848	0	1	DCAF	
CNc1nc(O)n(O)c(=O)c1C(=O)NCc1cccc(F)c1	1857593185	DYTQBLYPVPFYLG-UHFFFAOYSA-N	308.269	0.297	0	1	DCAF	
CC(=O)c1ccc(OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1	3893294	WLWJGPRGNXZVKI-GFCCVEGCSA-N	311.359	0.571	0	3	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2ccc(F)cc2)[C@@H]1O)C1CC1	2356288231	YRYSWJVCOCKLQY-KKUMJFAQSA-N	308.353	0.570	0	1	DCAF	
C[C@@H]1O[C@H](Oc2cccc3cccc(O)c23)[C@H](O)[C@H](O)[C@H]1O	2356723271	COYQMRKCMVTQJJ-NDDJGINWSA-N	306.314	0.752	0	1	DCAF	
C=CCN1C(=O)[C@@H]2CN(C(=O)c3ccc(C#N)cc3)CCN2C1=O	5434094	IRHBLLCRBXXGAA-AWEZNQCLSA-N	324.340	0.833	0	1	DCAF	biogenic
Cc1ccc([C@@H]2CNN=C2S(=O)(=O)Cc2nnc(N)o2)cc1	1772608409	QQXGTBDBNBFOBV-JTQLQIEISA-N	321.362	0.576	0	1	DCAF	
O=C(O)[C@H]1CCCN1CP(=O)(O)CN1CCC[C@@H]1C(=O)O	5848742	HLXLOCHSEWPILP-NXEZZACHSA-N	320.282	0.270	0	1	DCAF	
CNC(=O)C(C)(C)N1CCC[C@@H]1C(=O)N1CCC[C@H]1COC	2356290229	MGRRBGJESUYXDM-QWHCGFSZSA-N	311.426	0.613	0	1	DCAF	
O=C1N[C@@H](C(=O)NCCO[N+](=O)[O-])[C@H](c2cccs2)S1	29333789	RTVINSXFBCULIV-SFYZADRCSA-N	317.348	0.939	0	1	DCAF	
CC(=O)NC(=O)c1nnn(-c2ccc(C)cc2)c1NC(C)=O	20132449	SLVBDIFXGPDSRQ-UHFFFAOYSA-N	301.306	0.810	0	1	DCAF	
CN1NC(=O)[C@]2(C)S[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	2356563368	ZGYVKWFYQSKYHC-OWYVNGRQSA-N	303.343	0.459	0	1	DCAF	
O=C(C[C@]1(C(=O)O)CCC=C(CO)[C@H]1O)c1cc(O)ccc1O	2356740408	GUVHIYQXEZUQDO-GDBMZVCRSA-N	322.313	0.815	0	1	DCAF	
Cc1c(F)c(N2CC[C@@H](N)C2)nc2[nH]cc(C(=O)O)c(=O)c12	38927016	DKDZXPOLPBFKGD-SSDOTTSWSA-N	306.297	0.606	0	1	DCAF	
COc1cc(O)c2c(c1)[C@]1(CC(=O)O[C@@]1(C)CC(=O)O)OC2=O	13312115	FZUJVQNLGIAENK-GJZGRUSLSA-N	322.269	0.947	0	1	DCAF	biogenic
O[C@@H]1C=C[C@@]23c4cc5c(cc4[C@H](O)N(C[C@H]2O)[C@@H]3C1)OCO5	15266281	RBDSXRNUXSBSRU-QLEYOZMASA-N	303.314	0.024	0	1	DCAF	biogenic
CCCn1c(=O)c(NC(=O)C2CC2)c2n(c1=O)C[C@H](CC)N2	82208213	YANHZTOKOIGRIL-JTQLQIEISA-N	306.366	0.973	0	1	DCAF	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NC1CCC1	95908090	JYVFWYLNIXQOMW-MCIONIFRSA-N	310.394	0.480	0	1	DCAF	
O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)N1CCCCC1	13132309	RDMAQNZCDUKLGY-LVEBTZEWSA-N	317.389	0.989	0	1	DCAF	
O=c1/c(=C/c2ccc(F)cc2)[nH]/c(=C/c2ccccc2)c(=O)n1O	169727831	KTXSVZIYHXYYLC-AXOLISODSA-N	324.311	0.571	0	1	DCAF	
CC(=O)Nc1ccc(S(=O)(=O)[N@]2[C@@H]3COCOC[C@@H]32)cc1	1857536682	AEDPBBOGLHONFN-AGGWBTHJSA-N	312.347	0.391	0	1	DCAF	
N#CN1CC[C@@H](NC(=O)c2ccc(N3CCOCC3)c(F)c2)C1	1857572888	BBPQWUANHWYFMS-CYBMUJFWSA-N	318.352	0.947	0	1	DCAF	
Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC3CCOCC3)[C@@H]2O)n1	2356294161	ANDZHHXMVXHKQX-OWYFMNJBSA-N	323.393	0.294	0	1	DCAF	
O=c1c2[nH]c3ccccc3c2nc(O)n1CCN1CCNCC1	22940119	VOIMSYYRDZIFTE-UHFFFAOYSA-N	313.361	0.489	0	1	DCAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](OCCCN)CCC[C@@H]3[C@H]12	26171487	AMEYKDHPSSVTJL-VFZGUZRASA-N	324.377	0.081	0	1	DCAF	
CC(=CC=C[C@H](C)C(=O)O)[C@@H]1CN[C@@H](C(=O)O)[C@@H]1CC(=O)O	2356488670	VZFRNCSOCOPNDB-SRRSOLGSSA-N	311.334	0.973	0	1	DCAF	
CC(C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@@]1(O)CO)=CC(=O)O	2356561617	CGDAKDYGZJSYEM-GLQYFDAESA-N	300.351	0.209	0	1	DCAF	
Cn1cccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](N2CCCC2)[C@H]1O	2356841967	MJVJVAFRXSULBT-OWYFMNJBSA-N	307.394	0.064	0	1	DCAF	
Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@H](O)[C@@H](CO)S1	33814724	PHDLAANJDCSOQS-JKUQZMGJSA-N	301.759	0.419	0	1	DCAF	
CCCCS(=O)(=O)NCCCNCCCCNCCCN	34052938	SNDALNCOWOEXOI-UHFFFAOYSA-N	322.519	0.404	0	1	DCAF	
CS(=O)(=O)N1CCO[C@H]2[C@H](Oc3ncccc3F)CC[C@H]21	299842135	JDRSYYNFKZLFQS-IJLUTSLNSA-N	316.354	0.791	0	1	DCAF	
CCOC(=O)Cn1cc(-c2ccc3c(O)nc(O)nc3n2)nn1	587557872	MGMJUPRKTWPCMW-UHFFFAOYSA-N	316.277	0.258	0	1	DCAF	
N[C@H](N=O)c1ccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1	587971087	SHGGCSXCLFSGFI-DOLQZWNJSA-N	304.262	0.785	0	1	DCAF	
N[C@H](Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)=C(O)O	100388463	VCSFIWQVMPSYEW-SNVBAGLBSA-N	319.317	0.914	0	1	DCAF	endogenous,in-vitro
C[C@@]1(C(=O)NC2CCCC2)CCC(=O)N1CCN1CCOCC1	20152359	ROFJVTFJKZGSIO-KRWDZBQOSA-N	323.437	0.759	0	1	DCAF	
CSc1ncnc2c1ncn2CCOCP(=O)(O)O	26176022	GUTNFXLRPFPLMN-UHFFFAOYSA-N	304.268	0.700	0	1	DCAF	
CCOC(=O)N1CCN(c2c(NC(C)(C)C)c(=O)c2=O)CC1	20378990	SNOANMQSSDKWBE-UHFFFAOYSA-N	309.366	0.772	0	1	DCAF	
O=C(c1c(O)cc(O)cc1O)[C@H](O)[C@@H](O)c1ccc(O)cc1	13396812	GELJVDAWQMZPLI-DZGCQCFKSA-N	306.270	0.786	0	1	DCAF	biogenic
CC[C@H]1Cn2c(c(NC(=O)C3CC3)c(=O)n(CCOC)c2=O)N1	82208163	FUWXUFUWEDHMGO-JTQLQIEISA-N	322.365	0.209	0	1	DCAF	
C[C@H]([C@@H]1NC(=O)[C@H]2CCCC[C@@H]2N1)N(C)CC(=O)NC(C)(C)C	618014264	LHWZQYUCXRQDAL-OSFYFWSMSA-N	324.469	0.826	0	1	DCAF	
C[C@@]1([C@@H](O)CO)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962728259	DKTYUMKPWCKQCQ-GMXVVIOVSA-N	303.280	0.901	0	1	DCAF	
CCNC(=S)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	16211188	CTPBDEYTMPLLKX-UHFFFAOYSA-N	313.295	0.632	0	1	DCAF	
COCC(=O)N1CCC[C@@](C)(C(=O)NCc2cnc(C)cn2)C1	1857589022	YTUARVUQALINIM-MRXNPFEDSA-N	320.393	0.676	0	1	DCAF	
CCCS(=O)(=O)NCCNC[C@@H](O)COc1ccccc1	28264759	KNEWTTUECCKTOK-CYBMUJFWSA-N	316.423	0.345	0	1	DCAF	
C[C@H](Oc1ccccc1)C(=O)Nc1cc(=O)n(C)c(=O)n1C	2711280	YVKXXCRAXRFLAI-JTQLQIEISA-N	303.318	0.490	0	1	DCAF	
COCCNC(=O)[C@H]1CCCN([C@H]2NC=Nc3onc(C)c32)C1	6724961	SJRANRHEMGPXBU-WCQYABFASA-N	321.381	0.719	0	1	DCAF	
CN(C)CCNc1c[n+]([O-])c2cc3c(cc2[n+]1[O-])CCCO3	101632651	ZGZZLYGOTJNMRX-UHFFFAOYSA-N	304.350	0.405	0	1	DCAF	
COc1ccc(S(=O)(=O)N(C)C)cc1[C@@H]1OC(=O)NC1=O	27872839	ZMYZMESHTDLNBV-JTQLQIEISA-N	314.319	0.253	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@@H]3CC[C@H](O)[C@@H](O)[C@H]3O)ccc12	253699071	SOFOZJXMHRHQHD-IXKJSCDLSA-N	320.341	0.979	0	1	DCAF	
CC1CCC(NCC(P(=O)(O)O)P(=O)(O)O)CC1	1857567522	KHOPWBCYPSJJCA-UHFFFAOYSA-N	301.216	0.836	0	1	DCAF	
COc1nc(N)ncc1-c1cn(COCCOC(C)=O)cn1	1772592603	NYZQFRZGAHEXFP-UHFFFAOYSA-N	307.310	0.468	0	1	DCAF	
Nc1ncnc2c1ncn2[C@H]1C=C(C(F)(F)F)[C@@H](CO)O1	169328438	HCGZIGMMCQZAFF-RNFRBKRXSA-N	301.228	0.787	0	1	DCAF	
Cc1nn(C)c2c1C(c1ccccc1F)=N[C@H](O)C(=O)N2C	169335576	AYIJKPYIJVYHIA-CYBMUJFWSA-N	302.309	1.000	0	1	DCAF	
CC(=O)N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@H](O)[C@H]1O	2356287090	YYUIVOLYURHLEK-GAIPPQHRSA-N	304.268	0.814	0	1	DCAF	
CNC(=O)C1(N2CCC[C@@H]2C(=O)NCCOC)CCCCC1	2356448966	WVRNYLZKHWCJKJ-CYBMUJFWSA-N	311.426	0.662	0	1	DCAF	
CCc1nc(N)nc(N)c1-c1ccc(N2CCNCC2)c(N)c1	26494910	WTONWVXPBKQIKQ-UHFFFAOYSA-N	313.409	0.862	0	1	DCAF	
N[C@H](C(=O)N1CC[C@@H]2C[C@@H]21)C12CC3C[C@](O)(C1)C[C@](O)(C3)C2	101100485	MPRWNSJLOIWVKN-YFBWTCIBSA-N	306.406	0.381	0	1	DCAF	
C[C@@]12CCC[C@@]3(C)C(=O)O[C@H]([C@@H](O)[C@@]4(O)COC(=O)C=C14)[C@H]23	2356505278	YSEQPMYIGMORKQ-UVYKZELPSA-N	308.330	0.313	0	1	DCAF	
COc1ccc(Cn2cc(CN3CC=CS3(=O)=O)nn2)cc1	96020581	BUWUINLUJWPVPX-UHFFFAOYSA-N	320.374	0.994	0	3	DCAF	
Cn1c(=O)c2c(nc3n2CCCN3C2CCCCC2)n(C)c1=O	95573680	WAYDPNOZWCATPC-UHFFFAOYSA-N	317.393	0.977	0	1	DCAF	
NS(=O)(=O)c1ccc2nc([C@H](O)C3CCOCC3)[nH]c2c1	586916399	LXNGVXCVLBAWFJ-GFCCVEGCSA-N	311.363	0.670	0	1	DCAF	
CCOC(=O)CNC(=O)CCc1c(C)nn2cnnc2c1C	6917574	ZECRJEGMRKYCFR-UHFFFAOYSA-N	305.338	0.353	0	1	DCAF	
O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCC3)[C@H](O)[C@H]2O1)NC1CC1	2356288370	BYXQRNMCPKDNFU-IGNRKKQASA-N	310.394	0.083	0	1	DCAF	
O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1cccnc1	2356296964	PBOPPXGSYVHALB-FQKPHLNHSA-N	302.334	0.094	0	1	DCAF	
N[C@@H](CC[P@@](=O)(O)[C@H](O)c1cccc(C(=O)O)c1)C(=O)O	143744509	OESIHALCPHSOGD-CABZTGNLSA-N	317.234	0.448	0	1	DCAF	
O=C(Nc1ccccc1O)c1[nH]cnc1C(=O)N1CCNCC1	96910868	HPBXRPSPRRZTTD-UHFFFAOYSA-N	315.333	0.413	0	1	DCAF	
CC(C)[C@H](NC(=O)[C@H]1NC(=O)NC(=O)[C@H]1N)c1ccccc1	618013099	HJZYMPGNWSDLGY-SRVKXCTJSA-N	304.350	0.035	0	1	DCAF	
C/C=C/CN1[C@@H]2C(=O)NC(=O)N(C)[C@@H]2N[C@@H]1n1nc(C)cc1C	618013231	NMFPUVWGPLKDQY-WALRWYLKSA-N	318.381	0.314	0	1	DCAF	
Nc1nc(NC2CCNCC2)nc2nc(-c3ccco3)nn12	299871796	ZHZBACGOIFOANT-UHFFFAOYSA-N	300.326	0.525	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@H](C[C@H](O)[C@H](O)CO)CC2=O	587486501	XWLDWCWNSQTCHF-ULKVUYOBSA-N	310.346	0.783	0	1	DCAF	
O=C(O)Cn1c(=O)c(-c2cc(O)cc(O)c2)nc2cccnc21	1772597832	BJRFYXDWCZLUDU-UHFFFAOYSA-N	313.269	0.954	0	1	DCAF	
CO[C@@H]1O[C@H](COCc2ccccc2)[C@@H](N(C)C(C)=O)[C@@H]1O	14419078	BBMCUFUDCJRYOK-LVQVYYBASA-N	309.362	0.782	0	1	DCAF	biogenic
O[C@@H]1[C@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1	2356316226	NKBSDZWNBLUILH-QMIVOQANSA-N	302.334	0.094	0	1	DCAF	
CC(C)(C)[C@@]12C[C@H]3OC(=O)[C@@]4(CCC[C@@]34[C@]13COC(=O)[C@H]3O)O2	103106830	WLCWAIIENVKGIO-SOLVCFDVSA-N	322.357	0.944	0	1	DCAF	
CCCNc1nc(N)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)S1	27628899	ZQBUKPZOZDBCII-IWSPIJDZSA-N	324.410	0.588	0	1	DCAF	
CC(=O)SC[C@H](C)C(=O)N(CC(=O)O)C[C@H]1CCCO1	27731100	VBKZBVWMRAOQQP-GXSJLCMTSA-N	303.380	0.994	0	1	DCAF	
CO[C@@H]1C(=O)CC[C@]2(O)CO[C@H](CC=C(C)C)[C@](C)(O)[C@@]12O	37538654	OXKJLRMBXHKNLI-OWYFMNJBSA-N	314.378	0.333	0	1	DCAF	
COC(=O)C[C@@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1	199225970	BVADNLOPZSYEEK-MELADBBJSA-N	322.361	0.212	0	3	DCAF	
Cc1ccc(C(=O)NCCCC(=O)N2CCC[C@H]2C(N)=O)cc1	84732767	BHWQDOLTDNXVFM-AWEZNQCLSA-N	317.389	0.981	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3ccc(CO)cc3[nH]2)CC1	586955438	YDRWZHWMVAXBMV-UHFFFAOYSA-N	324.406	0.699	0	1	DCAF	
O=C(O)CN1CC[C@@H](N[C@H](CCc2ccccc2)C(=O)O)C1=O	26577002	GIJLWESQACPTDV-CHWSQXEVSA-N	320.345	0.348	0	1	DCAF	
COCCOCC1(CNC(=O)C2CCCC2)C[C@H](O)[C@@H](O)C1	2356298572	LLMHHTKQXBQMLZ-KBPBESRZSA-N	315.410	0.458	0	1	DCAF	
CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O	49582955	JJWOSCDNNFJUAS-FIXISWKDSA-N	319.365	0.845	0	1	DCAF	
Nc1nn2cccnc2c1-c1cc(N2CCC[C@@H](O)C2)ncn1	45258184	SBNGFGYSGYLMHT-SNVBAGLBSA-N	311.349	0.730	0	1	DCAF	
Cc1cn([C@@H]2C=C[C@H](P(=O)(O)O)O[C@H]2C)c(=O)nc1O	299804530	YLISBXJWNDYXFM-YIZRAAEISA-N	302.223	0.277	0	1	DCAF	
N[C@H](CSc1[nH]c2ccccc2c1C[C@H](N)C(=O)O)C(=O)O	6117584	MGVCAXMLCYZGFI-VHSXEESVSA-N	323.374	0.626	0	1	DCAF	biogenic
O=C(O)c1ccc(-n2nc3c(O)nc4ncccc4n3c2=O)cc1	40405589	SAMSJXVNHJSHGW-UHFFFAOYSA-N	323.268	0.832	0	1	DCAF	
COC(=O)C1=C[C@H](O)[C@@]23C[C@@H]1[C@@](C)(CO)[C@@H]2CC[C@H]3C(=O)OC	143364569	RPRKMIRJBCDBPO-LFCXMHMLSA-N	324.373	0.664	0	1	DCAF	
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCC1CCCCC1	96917870	AQXYBDUDGHFVFR-AWEZNQCLSA-N	314.426	0.569	0	1	DCAF	
C[C@@H](NC(=O)CC(F)(F)F)c1nc2c(O)nc(O)nc2[nH]1	587093749	GLUBNUFRSCXMOJ-GSVOUGTGSA-N	305.216	0.894	0	1	DCAF	
N[C@@H](CC[P@](=O)(O)[C@H](O)c1coc(C(=O)O)c1)C(=O)O	1772616613	BIAILNXDSFKQIR-WKEGUHRASA-N	307.195	0.041	0	1	DCAF	
CC(=O)N1CCN(C(=O)c2cc(=O)c3c(O)cccc3o2)CC1	13558840	QXJCAOBLJFZZAG-UHFFFAOYSA-N	316.313	0.803	0	1	DCAF	
CN1C(=O)[C@]2([C@H](O)c3ccccc3)CCCO[C@H]1C(=O)N2C	27862252	BFHPZKRLUUEEHF-IVMMDQJWSA-N	304.346	0.526	0	1	DCAF	
COCCOc1ccc2c(c1)n(O)c(NCCN(C)C)n[n+]2=O	28867298	BMRDYUYUHHQPKR-UHFFFAOYSA-N	324.361	0.187	0	1	DCAF	
CCCCCC(=O)O[C@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	26852025	ITSOILKHOFNRKR-JWZAGAIZSA-N	318.366	0.708	0	1	DCAF	
O=C(c1ccnnc1)N1CC[C@H]2[C@H]1CCN2S(=O)(=O)C1CC1	96083011	INLRDIFKZVMZBB-OLZOCXBDSA-N	322.390	0.258	0	1	DCAF	
N#CN1CC[C@@H](NC(=O)CNC(=O)OCc2ccccc2)C1	621431703	XLHWTCURYGEDLV-CYBMUJFWSA-N	302.334	0.584	0	1	DCAF	
O=C(c1ccoc1)N1C[C@H]2OCCN(c3ncccn3)[C@@H]2C1	299842196	LHVBDWQRTGQFKM-CHWSQXEVSA-N	300.318	0.799	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2cc(Br)cnc2[nH]1	586922994	OIMFNMRWHULOBZ-YFKPBYRVSA-N	321.071	0.898	0	1	DCAF	
CC(C)(CN)[C@H](O)C(=O)NCCC(=O)NCCc1ccccc1	1857578587	KFRGHZZFJDWOFY-OAHLLOKOSA-N	321.421	0.197	0	1	DCAF	
CC(C)(NC(=O)[C@@H](N)CC(=O)O)C(=O)OCc1ccccc1	29397634	HELPWALUAWJUCB-NSHDSACASA-N	308.334	0.427	0	1	DCAF	
CCN[C@H](CCC[C@@H](NCC)P(=O)(O)O)P(=O)(O)O	1620324	FZPZYOMNLOJCHX-IUCAKERBSA-N	318.247	0.383	0	1	DCAF	
CC(C)NC[C@@H](O)COc1ccc(N(C)S(C)(=O)=O)cc1	29330251	PEVUDDHZZFJYBF-CYBMUJFWSA-N	316.423	0.820	0	1	DCAF	
O=C(O)[C@H]1[C@@H]2CC[C@@H](O2)[C@@H]1C(=O)NC(=O)N1CCSCC1	28820187	PQDYUVRGMVPVMH-KATARQTJSA-N	314.363	0.150	0	1	DCAF	
CCCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@H]2CCCO2)C1	36383570	WUQSITXJGKXGFU-QWHCGFSZSA-N	318.439	0.733	0	3	DCAF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](COC(C)=O)[C@]1(O)C=CC(=O)[C@]21C	14820122	NQPJUMKNIKXOLH-FEJXCRPKSA-N	320.341	0.934	0	1	DCAF	biogenic
Cc1ccnc2c1CCN[C@H]2c1cn(S(=O)(=O)N(C)C)cn1	963071567	JVPAUNCTAYOGDB-AWEZNQCLSA-N	321.406	0.476	0	1	DCAF	
Nc1nnc(CS(=O)(=O)C2=NNC[C@@H]2c2ccccc2)o1	1772650095	OTKMUAJMIVDOMV-SECBINFHSA-N	307.335	0.267	0	1	DCAF	
O=C(O)C1=C(F)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12	13443013	FKEKIIGUDVZSRW-VVEJJEBESA-N	324.289	0.327	0	1	DCAF	
O=c1[nH]c(=O)n(COCCO)cc1Cc1cccc(Cl)c1	13743497	NEBAZSCNNDDVJX-UHFFFAOYSA-N	310.737	0.747	0	1	DCAF	
CN1CCN([C@H](CNS(C)(=O)=O)c2ccccc2F)CC1	28527608	UUPLDJVUSGGPIH-CQSZACIVSA-N	315.414	0.663	0	1	DCAF	
CCOC(=O)C=C[C@]1(C)O[C@@]2(C)[C@H](C)O[C@@](C)([C@H]1O)[C@@H]2O	2356700268	FRLRRMJZVHMFIH-WHFLFGMOSA-N	300.351	0.553	0	1	DCAF	
O=C(c1ccnc(-n2cnnc2)c1)N1CCC[C@@]2(CCNC2)C1	67805357	DUPTYTNTTAWEBI-INIZCTEOSA-N	312.377	0.878	0	1	DCAF	
COCCNC(=O)[C@H]1C[C@H]2CCN(c3ccncn3)C[C@@H]2O1	299843555	UBLNQHMVIMNVHH-UPJWGTAASA-N	306.366	0.223	0	1	DCAF	
NCCOCCOCCc1nc2cnc(C(F)(F)F)[nH]c-2n1	587246100	LBTDMAQSQICAFD-UHFFFAOYSA-N	319.287	0.858	0	1	DCAF	
CCCCCc1cn2ncnc2c(C(=O)NCC(=O)O)c1O	116305317	ZBWGMTVLKNRASA-UHFFFAOYSA-N	306.322	0.982	0	1	DCAF	
O=c1[nH]c2cc3cc(OCCCc4nnn[nH]4)ccc3nc2[nH]1	13725728	VHMRDRDPCZRGKM-UHFFFAOYSA-N	311.305	0.929	0	1	DCAF	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	169299877	ULEMRGJHRPAYEQ-OZWUEAAUSA-N	306.318	0.477	0	1	DCAF	
O=C(NCCO)[C@@]1(C(=O)C2CC2)CC(c2ccccn2)=NO1	203474142	GZAQNBYSCKHSGH-HNNXBMFYSA-N	303.318	0.032	0	3	DCAF	
CC(=O)O[C@@H]1CC[C@H](O)[C@](O)(COC(=O)c2ccccc2)[C@@H]1O	2356509522	SAXRAMDMJSMQAZ-HLPPOEQASA-N	324.329	0.022	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	586920489	RYEBZFUGIVECDS-YFKPBYRVSA-N	312.222	0.071	0	1	DCAF	
CCN(CC)C[C@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	169319487	XACXQJRABSEONP-IMJJTQAJSA-N	309.406	0.589	0	1	DCAF	
COCCOC(=O)[C@H]1C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@@]12O	5958255	PJHZHXYVSKXHCV-UHOFOFEASA-N	319.313	0.039	0	1	DCAF	
Cc1cc(=O)oc2cc(OC[C@@H](O)Cn3cnnn3)ccc12	1857573665	BXVWPMIWLYWWGG-JTQLQIEISA-N	302.290	0.528	0	1	DCAF	
O=C1C[C@H](CN2CCC3(CC2)NCNC3=O)Cc2ccccc21	28701607	FNKSWIPKSLFDKG-CYBMUJFWSA-N	313.401	0.943	0	1	DCAF	
O=C(O)[C@H]1O[C@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	2356584503	GIRALEWNTWEAKH-NJURLYQPSA-N	320.297	0.111	0	1	DCAF	
O=C1CO[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2N1Cc1cccnc1	2356671234	RGPPJWYSUNVLHE-UONOGXRCSA-N	313.361	0.417	0	1	DCAF	
O=C(NC1CC1)[C@H]1CN(Cc2ccc3c(c2)OCCO3)CCN1	71749550	DRHMFNYECREKEH-CQSZACIVSA-N	317.389	0.510	0	1	DCAF	
C[C@]1(F)[C@@H](n2cc(F)c3c(N)ncnc32)O[C@H](CO)[C@H]1O	82156483	KFNDLLNPXRZNIJ-RMEKTUJTSA-N	300.265	0.131	0	1	DCAF	
CC(=O)Oc1ccccc1C(=O)OCON[N+](=O)NC(C)C	377845535	AUFLNOBNYTXEQH-UHFFFAOYSA-N	312.302	0.854	0	1	DCAF	
COC(=O)[C@]12Oc3cccc(O)c3C(=O)[C@@H]1[C@@H](O)C[C@@H](C)[C@@H]2O	1772652755	OFCZYAPTCLNKHM-VSUGAKNESA-N	322.313	0.257	0	1	DCAF	
N[C@H](Cc1nc2ccccc2n1CCP(=O)(O)O)C(=O)O	13862696	IEVJGPIWCOXYKP-MRVPVSSYSA-N	313.250	0.168	0	1	DCAF	
COc1cc2c(c(Cl)c1OC)n(C)c(=O)c1nnc(O)n12	100895251	WEYAFUFRQJRDOW-UHFFFAOYSA-N	310.697	0.957	0	1	DCAF	
O[C@@H]1[C@@H](NCc2nccs2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356297667	XEDNNWMNDNTGPW-GIVNFFOOSA-N	308.363	0.155	0	1	DCAF	
CCN1CCN(C(=O)Cn2ncc3ccsc3c2=O)CC1	20355378	JTQQHTPMBFPCGX-UHFFFAOYSA-N	306.391	0.622	0	3	DCAF	
CCC(=O)N[C@@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO	95907708	PUIRSJFEAIJHIY-GZBFAFLISA-N	322.409	0.980	0	1	DCAF	
CC(C)[C@H](NC(=O)c1cn([C@H](C(=O)O)C(C)C)nn1)C(=O)O	653852855	XOBPAUDCXPIIBK-UWVGGRQHSA-N	312.326	0.399	0	1	DCAF	
CC(=O)[C@H]1[C@@H](c2ccncc2)NC(=O)N[C@@]1(O)C(F)(F)F	13150432	QOZFGMFRFZUXQD-NGZCFLSTSA-N	303.240	0.892	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccncc1	58566230	RGTBYNJLXMRUQN-QSWPVVRKSA-N	309.325	0.780	0	1	DCAF	
Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1CCNC(=O)[C@@H]1[C@H](O)O3	14692637	FMSDYYNCMGQCLN-HQZXMJGASA-N	317.297	0.738	0	1	DCAF	biogenic
COc1c(OS(=O)(=O)O)cc2oc(=O)ccc2c1OC	14776050	MGMZLQXLGGSINI-UHFFFAOYSA-N	302.260	0.992	0	1	DCAF	biogenic
COCCn1c(=O)c(NCC2CC2)c2n(c1=O)C[C@H](C(C)C)N2	82224165	WQMXRFZWMLBLMX-GFCCVEGCSA-N	322.409	0.928	0	1	DCAF	
CN1CCN([C@@H]2CN(CCc3ccccc3)S(=O)(=O)C2)CC1	96021086	KTMSBSJIFSGQMP-MRXNPFEDSA-N	323.462	0.491	0	3	DCAF	
O=C(c1ccncc1)N1CC[C@H]2[C@@H]1CCN2S(=O)(=O)C1CC1	299843186	NZIJKULPVMFYMV-KBPBESRZSA-N	321.402	0.863	0	1	DCAF	
Cc1ccnc(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)n1	587555773	RUJSRRVJJAGRLI-UHFFFAOYSA-N	312.289	0.716	0	1	DCAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(F)cnc2[nH]1	586940179	WLTCDZCUGPVCQS-ZETCQYMHSA-N	324.341	0.870	0	1	DCAF	
Nc1ncnc2c1ncn2[C@H]1C=C[C@@H](OCP(=O)(O)O)C1	3776212	XZODRISOVMXWBO-JGVFFNPUSA-N	311.238	0.430	0	1	DCAF	
Cc1nc2nc(C)c(CCC(=O)N3CCOCC3)c(C)n2n1	4035626	GGVRKNUGXXHFBL-UHFFFAOYSA-N	303.366	0.841	0	3	DCAF	
COc1ccc2c(c1)=C/C(=C1/N=C(c3ccccc3)ON1)C(=O)N=2	100435504	IASKFGNTXATJHN-JQIJEIRASA-N	319.320	0.829	0	3	DCAF	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1n1c(Cc2ccccc2)n[nH]c1=O	102947489	GSTNNBSMXDUVBT-BETUJISGSA-N	324.340	0.749	0	1	DCAF	
O=C1[C@@H]2[C@@H]3C[C@H]([C@@H](O)[C@H]3O)[C@H]2C(=O)N1c1cccc(Cl)c1	103756121	JHVMYMCZPFIKFZ-RQVGPUOWSA-N	307.733	0.817	0	1	DCAF	
O=[P@]1(O)OC[C@H]2O[C@@H](n3cc4ccccc4n3)[C@@H](O)[C@@H]2O1	27519245	ZOTGEJJNOKMVIN-WRWGMCAJSA-N	312.218	0.810	0	1	DCAF	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356506255	GZSDZJZIZBGBON-XMZSPYBTSA-N	318.410	0.264	0	1	DCAF	
N=C1N[C@H]2n3cc(Br)cc3C(=O)N3CCC[C@]23N1	13379782	ANCHLEBCUYPRNH-GXSJLCMTSA-N	310.155	0.823	0	1	DCAF	biogenic
O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@H](O)[C@@H](O)C2	238789708	WKWYQIDUKNRVJL-XKQJLSEDSA-N	302.326	0.736	0	1	DCAF	
CC(=O)NCCNC(=O)Nc1cnc2cc(C)ccn2c1=O	95575562	NMAQFDGWEZZHSL-UHFFFAOYSA-N	303.322	0.261	0	1	DCAF	
Cc1nccn1[C@@H]1CC[C@@H](NC(=O)CCCn2cncn2)[C@H]1O	299850788	ORSLTASNSHUNPG-UMVBOHGHSA-N	318.381	0.444	0	1	DCAF	
COC(=O)c1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2n1	586930019	LOFFTERFWQAAKR-UHFFFAOYSA-N	321.318	0.387	0	1	DCAF	
Cc1cc2c(cc1O)[C@@]1(C=CO[C@@H](C)C1=O)N[C@H](C(=O)O)C2	963490552	KSEZEINBWXQEPS-RVIYUIFMSA-N	303.314	0.996	0	1	DCAF	
CCO[C@H]1C[C@H](n2cc(C(F)(F)F)c(=O)[nH]c2=O)O[C@@H]1CO	28770323	NNHNQFZGCYZOLX-DJLDLDEBSA-N	324.255	0.240	0	1	DCAF	
CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1	38420536	PRPNUZWHFGSGRV-IELBVVQCSA-N	312.347	0.235	0	1	DCAF	
N[C@@H](Cc1ccc(O)c([131I])c1)C(=O)O	100066131	UQTZMGFTRHFAAM-VIVGTICWSA-N	311.089	0.951	0	1	DCAF	in-man
CNS(=O)(=O)N1CCC(c2nc3cccc(O)c3[nH]2)CC1	586956145	WOUUHWGKRFZFSN-UHFFFAOYSA-N	310.379	0.912	0	1	DCAF	
COCCNC(=O)[C@H]1CCCC[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1	587232090	SVEZVWXMFWXKTO-ZJUUUORDSA-N	318.381	0.753	0	1	DCAF	
O[C@@H]1[C@@H](NCc2ccc(F)cc2)[C@H]2CO[C@@H](O2)[C@@H]1N1CCCC1	2356825825	HUBQPIYXPUIXAS-JJTUDDRGSA-N	322.380	0.864	0	1	DCAF	
O[C@@H]1[C@@H](NCc2ccncc2)[C@H]2CO[C@@H](O2)[C@@H]1N1CCCCC1	2356872188	YQCYNPLEXAKZCN-JJTUDDRGSA-N	319.405	0.510	0	1	DCAF	
O=C(O)CC[C@@H](CC(=O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)O	13529731	SWLXVHJNQLQVLL-OCAPTIKFSA-N	318.278	0.467	0	1	DCAF	
O=C(NCCNC[C@H](O)COc1ccccc1)C(F)(F)F	28263030	GNIKGZOUAVMRSQ-JTQLQIEISA-N	306.284	0.694	0	1	DCAF	
COc1cc2ccnc3c2c(c1OC)CO[C@@]3(O)C[C@H](O)CO	28525333	QCQFNNWRVLTHII-QFYYESIMSA-N	321.329	0.671	0	1	DCAF	
CN1C(=O)[C@@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@H](O)c1ccccc1	95099414	WZPIYCQCEDMSNH-HPFXQQBRSA-N	313.353	0.809	0	1	DCAF	biogenic,in-vitro
CC(C)(CCS(=O)(=O)CC[C@@H](O)CO)N(Cl)Cl	96933033	GYBJFPVRNGMPTN-MRVPVSSYSA-N	308.227	0.923	0	1	DCAF	
O=C1c2ccccc2S(=O)(=O)[C@@H]2C=C(c3nnn[nH]3)C=C[C@@H]12	169339056	UKDNZOMHGBGVQB-ZYHUDNBSSA-N	314.326	0.808	0	1	DCAF	
COc1ccc(/C=C\C(=O)N[C@H]2CCCN2C(=N)N)cc1O	200106160	ZERMYLJEHPYWJD-SCXUMTSISA-N	304.350	0.846	0	1	DCAF	
CC[C@H](C)[C@](O)(CCO)C(=O)O[C@@H]1CCN2CC=C(CO)[C@H]12	238746463	ZETUNZGCNKKTSH-ADSMDIBLSA-N	313.394	0.064	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc(-c2nc3nc(N)ncc3[nH]2)o1	586931171	NLWKGFFYVKWINS-UHFFFAOYSA-N	308.323	0.445	0	1	DCAF	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2c(O)ncnc2[nH]1	586961281	GZDPZSUNJHUVGF-SCSAIBSYSA-N	305.323	0.990	0	1	DCAF	
CN1C(=O)C2=C(Nc3ccccc3)NN[C@H]2N2C1=N[C@@H]1CCC[C@@H]12	653697686	QZAMDCUPSBOULX-XUJVJEKNSA-N	324.388	0.809	0	1	DCAF	
CC(C)(C)NC[C@@H](O)CN1C(=O)C2=C(SCCS2)C1=O	103279276	PPQSUKKBPJMTLD-MRVPVSSYSA-N	316.448	0.796	0	1	DCAF	
C[C@@H]([C@@H](O)c1ccc(NS(C)(=O)=O)cc1)n1cc[n+](C)c1	26384396	NXIIMUFUVIMWOU-SMDDNHRTSA-N	310.399	0.979	0	1	DCAF	
CCOC(=O)Cc1nnn(C23C[C@H]4C[C@H](CC(N)(C4)C2)C3)n1	45355796	LDXPHIJAALCXBP-MPLXBHQASA-N	305.382	0.785	0	1	DCAF	
O=C(Nc1ccccc1)O[C@H]1CO[C@@H]2[C@H](O[N+](=O)[O-])CO[C@H]12	40953554	JXYMUQJVIDVACG-IRCOFANPSA-N	310.262	0.978	0	1	DCAF	
CCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1	621431432	GSZXQCOBKYHJBD-CABCVRRESA-N	314.389	0.795	0	1	DCAF	
Cn1nc(-c2nc3cccc(S(N)(=O)=O)c3[nH]2)c(F)c1O	587154600	BYXJYJPWHJZICW-UHFFFAOYSA-N	311.298	0.456	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc(-c2nc3cnc(N)cc3[nH]2)o1	586931310	QMZGBSWYVVXBMW-UHFFFAOYSA-N	307.335	1.050	0	1	DCAF	
COC(=O)NC(=O)C[C@H]1C(=O)N(C)C(=O)c2ccc(F)cc21	13601341	CJAXWVNKRXKTPB-SNVBAGLBSA-N	308.265	0.794	0	1	DCAF	
CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](F)[C@H]1O	34800680	DUOQYMIAHQYRQT-IGMRMVRISA-N	317.708	0.110	0	1	DCAF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cnnc(O)c2[nH]1	587202026	AQBFBQGWZRVOKD-ZETCQYMHSA-N	306.326	0.137	0	1	DCAF	
N#CN1CC[C@H](N2CCCN(c3ccccc3)S2(=O)=O)C1	1857572650	BTZIMHAIFNHYRF-AWEZNQCLSA-N	306.391	0.999	0	1	DCAF	
NC(=O)[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@H](C1)C[C@@](O)(C3)C2	100956951	IUJJPEBUSBVYIP-HEQPMXHWSA-N	321.421	0.136	0	1	DCAF	
CC(C)S(=O)(=O)NCCNC[C@@H](O)COc1ccccc1	28754872	AWDYJNMFMKPTPZ-CYBMUJFWSA-N	316.423	0.344	0	1	DCAF	
O=C(O)C=C(c1coc2cc(O)ccc2c1=O)[C@@H](O)CC(=O)O	2356517434	JWGIPNWTSPSMIA-NSHDSACASA-N	320.253	0.802	0	1	DCAF	
OC[C@@H]1N[C@@H](CSc2ccc3ccccc3c2)[C@@H](O)[C@@H]1O	26473433	XQBCTHXMTMCBOJ-CAOSSQGBSA-N	305.399	0.986	0	1	DCAF	
Cn1cccc1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](N2CCCC2)[C@H]1O	2356841968	MJVJVAFRXSULBT-SUJAAXHWSA-N	307.394	0.064	0	1	DCAF	
COc1cc(=O)c2cn(CCO)c(O)c3c(=O)cc(C)c1c23	2356871388	YAECYPJTKLPSAR-UHFFFAOYSA-N	301.298	0.968	0	1	DCAF	
O=C(NCCCN1CCCC1=O)[C@H]1[C@@H]2C=C[C@@H](C2)[C@H]1C(=O)O	13323617	ZUTVXFGIIVQHBD-UVLXDEKHSA-N	306.362	0.638	0	1	DCAF	
CC(=O)O[C@H]1CC[C@H](OC(C)=O)c2c1[n+]([O-])c(C)c(C)[n+]2[O-]	275155	QEEXHRMUJIKBIG-RYUDHWBXSA-N	310.306	0.572	0	1	DCAF	
CO[C@H]1C(=O)N2[C@@H](C(=O)OC(C)(C)C)C(C)(C)S(=O)(=O)[C@H]12	26376996	ACRDEZUNIJDTBS-OYNCUSHFSA-N	319.379	0.087	0	1	DCAF	
CC(C)C[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@H](C)O	95911850	GUUJALLPQBZBHH-YYWXWVFPSA-N	313.394	0.063	0	1	DCAF	biogenic,in-vitro
O=C(NN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)[C@@H](O)c1ccccc1	101161443	VXRTUXGMCSLHLX-PEDHHIEDSA-N	312.325	0.558	0	1	DCAF	
[B]C(=O)N[C@H](CC(C)C)C(=O)N[C@H]1c2ccsc2C(=O)[C@H]1O	254140888	CAWMFZFMGZYNIS-UTLUCORTSA-N	320.179	0.755	0	1	DCAF	
CCCCCC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	299805070	ITSOILKHOFNRKR-RHZHCTOVSA-N	318.366	0.708	0	1	DCAF	
OC[C@@H](O)[C@H](O)c1nc2c(Br)cnc(Cl)c2[nH]1	586891328	QBLKCMMJDALTGF-FBCQKBJTSA-N	322.546	0.760	0	1	DCAF	
Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CC3)[C@@H]2O)cc1	2356302442	VOJZHNZBYISHSB-OWCLPIDISA-N	304.390	0.739	0	1	DCAF	
CCOC(=O)[C@@H](O)[C@](O)(Cc1ccc(O)cc1)C(=O)OCC	2356595155	VBPRVWNSRVAPTI-IUODEOHRSA-N	312.318	0.153	0	1	DCAF	
C[C@@H]1Cn2cnc(C(=O)NCC(=O)OC(C)(C)C)c2C(=O)N1	61922127	OQIXOAAXUPIBIR-MRVPVSSYSA-N	308.338	0.087	0	3	DCAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1=O	29126856	QDNWKWSJSAWVIJ-UHFFFAOYSA-N	300.311	0.205	0	1	DCAF	
CNC(=O)[C@H](c1csnn1)S(=O)(=O)c1ccccc1F	40753063	OSENHLJFPPTFNJ-JTQLQIEISA-N	315.351	0.938	0	1	DCAF	
COc1cc2c(cc1OC)[C@H]1[C@H](O)[C@@H](O)[C@H](O)C3=CCN(C2)[C@H]31	238779514	CFLSJZZVKUFKDF-MTSZKFMLSA-N	319.357	0.008	0	1	DCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587235827	QIBUJEDYPHOOPO-IUCAKERBSA-N	322.390	0.663	0	1	DCAF	
N=C1N[C@@H]2n3c(Br)ccc3C(=O)N3CCC[C@]23N1	2356846608	OOSHONHEIUZOTN-MWLCHTKSSA-N	310.155	0.823	0	1	DCAF	
OC[C@@H]1O[C@@H](c2scc3c(=S)[nH]cnc23)[C@@H](O)[C@@H]1O	6499840	WNIQCHQWBKTBCU-DHJWIAQBSA-N	300.361	0.508	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2cccnc2)[C@H]1O	2356296938	OQXOAUHUXCIKNX-CWVYHPPDSA-N	316.361	0.402	0	1	DCAF	
CCc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2OCCO)c1	98083475	KBGVXUOLBWDWBU-UHFFFAOYSA-N	322.386	0.980	0	1	DCAF	
CN1C(=O)[C@@](O)(Cc2nn[nH]n2)c2cc(Br)ccc21	653758748	XKWIWLAYPADUAP-LLVKDONJSA-N	324.138	0.369	0	1	DCAF	
Cc1cc2c(cc1O)[C@@](C)(c1ccnc(N)n1)N[C@H](C(=O)O)C2	963473180	RYLROIRCSXJLIJ-ZBEGNZNMSA-N	314.345	0.935	0	1	DCAF	
CC(C)C[C@H](NC(=O)C(=O)[C@@H](N)Cc1ccccc1)C(=O)O	13861269	ZHKQDDSZZVFWOF-STQMWFEESA-N	306.362	0.741	0	1	DCAF	
CC(C)C[C@H](NC(=O)Nc1cnc2ccccn2c1=O)C(N)=O	169313129	AREWLKLXCADAPQ-JTQLQIEISA-N	317.349	0.716	0	1	DCAF	
CNC(=O)N1CCN(C2=NC(=O)[C@@H](c3ccccc3)O2)CC1	169346488	WVRMFHAJXIGAOC-GFCCVEGCSA-N	302.334	0.598	0	1	DCAF	
O=C1C[C@]23OC(=O)C[C@]2(C[C@@]2(O)COc4cc(O)ccc4[C@H]23)O1	169638817	QWXRYLMIAVBHJK-KLHDSHLOSA-N	318.281	0.374	0	1	DCAF	
Cc1nc(N)nc2c1ncn2CC1(OCP(=O)(O)O)CC1	26720050	WAVXBPQEVHGKPB-UHFFFAOYSA-N	313.254	0.401	0	1	DCAF	
O=C(O)c1ccc(OC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1	45497603	XRVWTDNCVUDCHB-VIFPVBQESA-N	302.195	0.549	0	1	DCAF	
O=C(C[C@H]1C=C[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)NC1CCC1	95903576	SHEAGFRNNMNILH-QLFBSQMISA-N	322.405	0.646	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2cccc(Br)c2[nH]1	586885644	CSDRSKDTXFKWJA-YUMQZZPRSA-N	301.096	0.804	0	1	DCAF	
CCOC(=O)[C@](C)(OC(C)=O)c1ccc2c(O)nc(O)nc2n1	587555851	QZCBMGWTCFNEGC-CQSZACIVSA-N	321.289	0.777	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCC2CCCC2)[C@H]1O	2356297485	VCOCRKQGEJTVKA-CWVYHPPDSA-N	307.394	0.997	0	1	DCAF	
CC(C)NC(=O)[C@@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CO)nn1	2356568181	GUAWPGJHRPITKA-FPMFFAJLSA-N	307.398	0.005	0	1	DCAF	
O=P(O)(O)C(Nc1ccc(Cl)nc1)P(=O)(O)O	6536609	ABVNVACQTBSWKQ-UHFFFAOYSA-N	302.547	0.786	0	1	DCAF	
O=C(O)CCNC(=O)C[C@@H]1CC(CCC2CCNCC2)=NO1	13760801	XIWZIQNUMUQYRV-ZDUSSCGKSA-N	311.382	0.892	0	1	DCAF	
CN(C)C(=O)CN1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@@H]2C1	299842250	DVBDOXLHUHSQFB-DZGCQCFKSA-N	319.380	0.804	0	1	DCAF	
CCS(=O)(=O)NCCCc1nc2c(Cl)ncnc2[nH]1	586941783	BNEFJYNCLWFKQU-UHFFFAOYSA-N	303.775	0.878	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc2[nH]c(-c3ncc(N)cn3)nc2c1	587252652	HNSKAKIPAKZHRV-UHFFFAOYSA-N	318.362	0.852	0	1	DCAF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCC3CCCC3)[C@H]2O)c1	2356296241	KTQJYSMWPJPIED-LJIZCISZSA-N	307.394	0.997	0	1	DCAF	
OC[C@H]1O[C@@H](n2ccc3c(-c4ccoc4)ncnc32)[C@H](O)[C@@H]1O	45288034	WAKLHVPISIMBAP-BPGGGUHBSA-N	317.301	0.303	0	1	DCAF	
CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2C(=O)N1)c1nn[nH]n1	618015430	BMRSCBQRDGYSGZ-USZNOCQGSA-N	320.397	0.852	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)Cc2nc3nc(O)nc(O)c3cc2[C@H]1C	587559464	IEMUGHCCQAQRSK-KSBSHMNSSA-N	317.301	0.844	0	1	DCAF	
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccnc(N)n2)cc1	1772574000	WBORYKLEEOSIEU-UHFFFAOYSA-N	307.335	0.878	0	1	DCAF	
CN(C[C@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2)C(C)(C)C	169319480	OCXQBHBTMQQSLR-IMJJTQAJSA-N	323.433	0.977	0	1	DCAF	
C[N+](C)=c1ccn(C[C@H]2C[C@H]2Cn2ccc(=[N+](C)C)cc2)cc1	169724811	CEHWBSYVSJYMBH-CALCHBBNSA-N	312.461	0.690	0	1	DCAF	
O=P(O)(O)C(O)(Cn1cnc2ccccc21)P(=O)(O)O	13643229	YETRAIFXPZXEDB-UHFFFAOYSA-N	322.150	0.038	0	1	DCAF	
CN[C@@]1(CC(C)C)OC(=O)[C@](O)(Cc2ccccc2)NC1=O	14589331	DPVKIQKSCWSCBE-CVEARBPZSA-N	306.362	0.553	0	1	DCAF	biogenic
Cc1ccc2c(=O)n(CC(=O)C[C@H]3NCCC[C@@H]3O)cnc2c1	28572321	VBRFPANUBPSVNZ-CVEARBPZSA-N	315.373	0.777	0	1	DCAF	
CC[C@H](C)[C@@H]1C(C)=c2cc(O)c(C(=O)O)c(O)c2=CN1CCO	2356822100	FSKQIDHSJIGEBM-BJOHPYRUSA-N	321.373	0.427	0	1	DCAF	
OC[C@@H]1O[C@H](n2nnc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O	3591651	XUIJNCCBICNURA-NAKRPEOUSA-N	320.132	0.350	0	1	DCAF	
CCSC[C@@H]1CN(Cc2c[nH]c3c2N=CN[C@@H]3N)C[C@H]1O	58547120	DVAIYDBZIQUZHO-WDMOLILDSA-N	309.439	0.781	0	1	DCAF	
CC[C@H](C(N)=O)N1C[C@@H](CI)CC1=O	114097138	MUAFOMJSWIWBTJ-RNFRBKRXSA-N	310.135	0.534	0	1	DCAF	
CC(=O)O[C@@H]1CC(C)=C2C[C@H](O)[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356701080	TXHCRRBMSROPJF-HHHKYRAESA-N	324.373	0.948	0	1	DCAF	
O[C@@H]1CN[C@@H](CNCC2CCN(Cc3ccccc3)CC2)[C@H]1O	40455123	DRPOVXNOVAPPSV-RCCFBDPRSA-N	319.449	0.182	0	1	DCAF	
NS(=O)(=O)c1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	587563342	RIQHUBRJWOTJOT-UHFFFAOYSA-N	318.314	0.750	0	1	DCAF	
CN1CCc2cnn(C)c2[C@@H]1c1cccc(OCC(N)=O)c1	963955246	OLYAIGDBTOEWCH-HNNXBMFYSA-N	300.362	0.862	0	1	DCAF	
CC(=O)OCC1=CC=C[C@]2(C)CC(=O)[C@](O)([C@@H](O)C(C)=O)C[C@@H]12	14409889	JIUVKCBCJDBPJJ-LLLHUVSDSA-N	322.357	0.712	0	1	DCAF	biogenic
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1NC(C)=O	14418987	XCDVOAZVARITEI-OSLXHZNNSA-N	323.345	0.338	0	1	DCAF	
OC[C@H]1O[C@H](n2c(Cl)nc3cc(Cl)ccc32)[C@H](O)[C@@H]1O	49031181	AFFAFRMQWGXPGI-DBIOUOCHSA-N	319.144	0.955	0	1	DCAF	
O=c1[nH]c(=O)n([C@H]2C=C[C@H](O)C2)cc1I	95572004	BJENWHCJDIMOJQ-WDSKDSINSA-N	320.086	0.003	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccn1	195405880	WYCYCWCNULVPLB-WFFHOREQSA-N	312.329	0.968	0	1	DCAF	
CO[C@H]1C(=O)N(C)C2(CCNCC2)[C@@H]1C(=O)Nc1ccccc1	299852251	PKNGSRITBWAIGN-UONOGXRCSA-N	317.389	0.851	0	1	DCAF	
COc1ccc([C@@H](O)c2cn(CCCO)nn2)c(OC)c1OC	1772571559	VCIKVQWNNLEYHW-CYBMUJFWSA-N	323.349	0.768	0	1	DCAF	
COc1ccc(CCC(=O)O)c(O)c1[C@@H](O)[C@H](O)C(C)(C)O	2356338071	LXCPDWSODBKIRI-KGLIPLIRSA-N	314.334	0.583	0	1	DCAF	
N[C@@H](CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O	50026831	IQMIOSLWXYYPIU-CMPLNLGQSA-N	319.317	0.082	0	1	DCAF	endogenous,in-vitro
C[n+]1ccn(C[C@@](C)(O)c2ccc(NS(C)(=O)=O)cc2)c1	26380365	BTXIWRWKWXTGLP-CQSZACIVSA-N	310.399	0.592	0	1	DCAF	
COc1ccc(CN[C@@H]2CO[C@H](CNC(=O)C3CC3)[C@@H]2O)cc1	2356447061	KPRARYINOSCZBZ-BZUAXINKSA-N	320.389	0.439	0	1	DCAF	
COc1ccc2c(c1)NC(=O)Cc1cc3c(=O)[nH]c(=O)[nH]c3nc1-2	45371936	MABGUQGQPIYNNB-UHFFFAOYSA-N	324.296	0.782	0	1	DCAF	
CO[C@]1(C)C[C@H](O)[C@@H]2[C@H](OC(=O)[C@@H]2C)[C@@H]2[C@H]1C[C@@H](O)[C@@]2(C)O	238782060	FMTYPXZSCCHYRX-LCOXRIOLSA-N	314.378	0.082	0	1	DCAF	
OC[C@H]1O[C@@H](Sc2ccc3ccccc3c2)[C@H](O)[C@@H](O)[C@H]1O	95920922	UTPJJZURVZIAID-CWVYHPPDSA-N	322.382	0.732	0	1	DCAF	in-vitro
COc1cc(O)c2c(=O)oc(C[C@H](O)[C@@H](O)[C@H](C)O)cc2c1	2356800695	RDDQRBVAMCPJGJ-FMCKTDMXSA-N	310.302	0.152	0	1	DCAF	
O=C(C[C@H]1NCC[C@@H]1O)Cn1cnc2ccc(F)cc2c1=O	43017596	QKRBMXMSMVEJKJ-KGLIPLIRSA-N	305.309	0.218	0	1	DCAF	
COc1ccc2[nH]cc(C(=O)NCCN3CCNCC3)c2c1	42966415	QOFZCPVONBYIJD-UHFFFAOYSA-N	302.378	0.812	0	1	DCAF	
C[C@@H]1[C@@H](NC(=O)COC(=O)c2cnc(O)nc2O)CCC[C@H]1C	253986698	BMHDGPZMIKRYQZ-YWVKMMECSA-N	323.349	0.986	0	3	DCAF	
CN1CCN(C(=O)[C@H]2CCC[C@@H](N(C)C)CN(C)C(=O)C2)CC1	2356298852	GCYBDSXKAOTABE-LSDHHAIUSA-N	324.469	0.339	0	1	DCAF	
COCC(=O)N[C@@H]1CO[C@H]2[C@H]1OC[C@H]2OCc1ccccc1	2356863382	VFZMTIFWRXUVOZ-LUYZLQTOSA-N	307.346	0.501	0	1	DCAF	
CN1[C@H](CCCO)CNC(=O)[C@H]2[C@H]1CCN2Cc1ccccn1	2356871061	XWWFJHHFSCEIHU-BZUAXINKSA-N	318.421	0.227	0	1	DCAF	
CCOC(=O)CCNC(=O)CCNC(=O)c1ccccc1O	2090567	MEKXUUHTAABSDT-UHFFFAOYSA-N	308.334	0.582	0	1	DCAF	biogenic
COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](O)C1CCCCC1	40951193	GFEDJHAFXFOHCK-UONOGXRCSA-N	312.410	0.681	0	1	DCAF	
NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@H]1O	253680305	BZJDAYMZFAXIJR-BGXWVDSGSA-N	311.403	0.199	0	1	DCAF	
CNC(=O)CN1CC[C@H]2CN(C(=O)c3cccn3C)C[C@@H]2C1	299843064	LSGWYWVFRYPWBV-STQMWFEESA-N	304.394	0.165	0	1	DCAF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(N)ncnc2[nH]1	586945672	LGBZUPJTTSFRRJ-UHFFFAOYSA-N	322.350	0.553	0	1	DCAF	
O=C1CCC(C(=O)N2CCO[C@@H](Cc3ccc(F)cc3)C2)=NN1	12029420	IILFUOJKIAMNRX-ZDUSSCGKSA-N	319.336	0.862	0	1	DCAF	
CC(C)[C@@H](NC(=O)Cn1cccc(N)c1=O)C(=O)C(F)(F)F	13738560	RPVAQYWPIDBFHT-SNVBAGLBSA-N	319.283	0.703	0	1	DCAF	
CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O	26832501	DJHIVIQSMCOHCV-DCAQKATOSA-N	300.355	0.142	0	1	DCAF	
C=C=CSC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	33981520	UZFAWASFVMCUEA-HMMKDHSLSA-N	321.362	0.060	0	1	DCAF	
CN(C)[C@@H]1CCN(c2cc(-c3c(N)nn4cccnc34)ncn2)C1	45324657	JODJTZLGTGMBHR-LLVKDONJSA-N	324.392	0.909	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccccc1	169353631	HLRHJZJMKXFFTI-NEPJUHHUSA-N	303.318	0.529	0	1	DCAF	
O=C(CN1C(=O)N[C@@H]2CCCC[C@H]2C1=O)NCc1ccccn1	221484293	NCDJWTHFYKAXIC-CHWSQXEVSA-N	316.361	0.808	0	1	DCAF	
CN(C)S(=O)(=O)CCc1nc2c(S)nc(S)nc2[nH]1	586931990	RITKNXXOYMHRQB-UHFFFAOYSA-N	319.437	0.364	0	1	DCAF	
Cc1cc(NC(=O)Cc2ccc3c(O)nc(O)nc3n2)no1	587556607	XZMUZFRDYRJMBV-UHFFFAOYSA-N	301.262	0.914	0	1	DCAF	
N=c1[nH]cc(Br)c2c1ncn2C1=CC[C@@H](O)[C@H]1O	1857587292	ICCRQFJBYGWMBR-XCBNKYQSSA-N	311.139	0.573	0	1	DCAF	
CN1C(=O)C(NCCCO)=C(c2cn(C)c3ccccc23)C1=O	1857772753	JPNQYMRCPNWUPE-UHFFFAOYSA-N	313.357	0.860	0	1	DCAF	
CC(=O)[C@H](C)N(CCCC(=O)O[C@H](C)[C@H](C)O)C(=O)[C@H](C)O	2356807916	YHEZIMLIWCAYPP-XYJRDEOASA-N	317.382	0.266	0	1	DCAF	
CCCCOC(=O)CCN=c1nc(O)n(C)c2c1ncn2C	2356828644	IJNMSWWTHZOESB-UHFFFAOYSA-N	307.354	0.647	0	1	DCAF	
CC[C@H](C)[C@@H](C(=O)N1CCNCC1)n1cc(CCCCN)nn1	13478027	SRKQHKVEGWDELH-ZFWWWQNUSA-N	322.457	0.579	0	3	DCAF	
CCOC(=O)C1=CNS(=O)(=O)N[C@H]1CCc1ccccc1	61958911	LMCURLAXLJSFPH-ZDUSSCGKSA-N	310.375	0.872	0	3	DCAF	
C[C@@]12C[C@@]34C[C@@]5(O[C@@]3(O1)[C@@]1(O)CO[C@@H](C1)C4=O)[C@H]2CC[C@@]5(C)O	2356326668	YAHTYSQPIJMYGU-FPEMVAFHSA-N	322.357	0.285	0	1	DCAF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@]3(CC2=O)C(CO)=C[C@H](O)[C@@H]13	2356755046	CTKLVKWVJNHUGO-XQHXRVFBSA-N	322.357	0.664	0	1	DCAF	
CCc1nn(CC(=O)N2CCN(CC)CC2)c(=O)c2cccn12	20467228	ALRJFDJUWBNIHC-UHFFFAOYSA-N	317.393	0.223	0	3	DCAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)NC1CCC1	95677459	RGLUKSSVDYQFDC-IHRRRGAJSA-N	308.378	0.256	0	1	DCAF	
COc1cc(C[C@](C)(N)C(=O)O)ccc1OS(=O)(=O)O	209737456	MJKJLXUYCYMJFE-NSHDSACASA-N	305.308	0.221	0	1	DCAF	
CC1(C)NC(=O)[C@@H]2[C@@H](NC(=O)c3cccs3)CCN2C1=O	3839002	CBORKBWQSCYMNN-WPRPVWTQSA-N	307.375	0.356	0	1	DCAF	biogenic
N[C@@](CCc1cccc(C(=O)O)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O	13777442	BXXBSWCSRUMEJU-ZIBATOQPSA-N	307.302	0.820	0	1	DCAF	
CCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1	27988258	FPGWYGYCCVCBEP-YUTCNCBUSA-N	308.378	0.375	0	1	DCAF	
CCN(CC)CCCNS(=O)(=O)NCCCN(CC)CC	66260069	KSMHQPVLJPESOT-UHFFFAOYSA-N	322.519	0.874	0	1	DCAF	
CC[C@@H](CO)NC(=O)c1ccccc1C(=O)N[C@@H](CC)CO	73220535	IBSGUGQKWUGEIY-RYUDHWBXSA-N	308.378	0.688	0	1	DCAF	
NS(=O)(=O)NCc1cc(-c2ccco2)n(CC(F)(F)F)n1	299850218	PVBPDPCWTYYPNK-UHFFFAOYSA-N	324.284	0.999	0	1	DCAF	
OC[C@H](O)[C@@H](O)c1nc2ccc(F)c(Br)c2[nH]1	586887791	GCSHZXALCGVEQS-IMTBSYHQSA-N	305.103	0.851	0	1	DCAF	
COC(=O)c1cccc2nc(CCS(=O)(=O)N(C)C)[nH]c12	586932296	ZYABHDHLDVSZKN-UHFFFAOYSA-N	311.363	0.783	0	1	DCAF	
O=C(O)[C@@H]1NC[C@H]2c3nc4nc(O)nc(O)c4cc3CC[C@H]21	587556016	SJFVKHRHGJPWFF-GTNGPMTGSA-N	302.290	0.138	0	1	DCAF	
Cc1cc(C)n([C@@H]2N[C@@H]3[C@@H](C(=O)NC(=O)N3C)N2CC(C)C)n1	618014076	CSJIALAYFSZVIR-SGMGOOAPSA-N	320.397	0.394	0	1	DCAF	
CC(C)NC(=O)NC[C@@H]1OC[C@@H](NCc2cccnc2)[C@H]1O	2356287458	JIKSJLYHPWXEMF-HZSPNIEDSA-N	308.382	0.007	0	1	DCAF	
Cc1cc(C(=O)N2CCOC[C@@H](Oc3cnccn3)C2)n(C)n1	2356335088	SOPOVJFRQHNNEG-LBPRGKRZSA-N	317.349	0.439	0	1	DCAF	
CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@@H](O)[C@@H](O)CCN21	2356335411	ZKDRGUVGLKBOFL-LGNVQCELSA-N	309.406	0.189	0	1	DCAF	
N=C(N)NCCCNS(=O)(=O)c1cccc2cnccc12	27521443	AIWJBTRBSHBRHC-UHFFFAOYSA-N	307.379	0.386	0	1	DCAF	
CN1CCn2nc(C(=O)NCc3ccc(F)cc3)c(O)c2C1=O	29129365	ZFYYHEDWQGGTST-UHFFFAOYSA-N	318.308	0.743	0	1	DCAF	
CCCSC[C@@H](N)[C@H](O)C(=O)N[C@@H](CO)c1ccccc1	27982373	ZICBXNBMOGYIDT-RDBSUJKOSA-N	312.435	0.668	0	1	DCAF	
NC1=N[C@@]23CCCN2C(=O)c2[nH]cc(Br)c2[C@H]3N1	13450494	YVIYYIINOVTGCN-KCJUWKMLSA-N	310.155	0.682	0	1	DCAF	biogenic
CN[C@@]1(CC(C)C)OC(=O)[C@@](O)(Cc2ccccc2)NC1=O	14589329	DPVKIQKSCWSCBE-HOTGVXAUSA-N	306.362	0.553	0	1	DCAF	biogenic
CCOCCC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)[C@@H](C)CN2	82212567	XAXVAQRUHQWRGK-JTQLQIEISA-N	324.381	0.943	0	1	DCAF	
CC1=C(c2ccc3nc(COCC(=O)O)[nH]c3c2)NNC(=O)C1	587563806	JILZAARKSSJXNN-UHFFFAOYSA-N	316.317	0.920	0	1	DCAF	
CC[C@@H]1NC(=O)[C@@H]2C[C@@H](NC(=O)C3CCCCC3)CCN2C1=O	3841193	YAMFWSBFLNSAPP-IHRRRGAJSA-N	321.421	0.951	0	1	DCAF	biogenic
O[C@@](Cc1cn[nH]n1)(Cn1cncn1)c1ccc(F)cc1F	9470136	RGYDBAGROJTLOS-ZDUSSCGKSA-N	306.276	0.805	0	1	DCAF	
O=C(O)CCNC(=O)[C@@H](Cc1ccccc1)CP(=O)(O)O	13734454	IZIVKIRABKNNOP-NSHDSACASA-N	315.262	0.614	0	1	DCAF	
Nc1nc(O)c2nc(-c3ccc(CC(=O)O)c(N)c3)[nH]c2n1	587250692	WTYFILMWHORIPR-UHFFFAOYSA-N	300.278	0.517	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@H]([C@H]1NNC(=S)N1)CC2=O	587491216	KSJZBWCOTBESGB-WCQYABFASA-N	307.375	0.987	0	1	DCAF	
CC(C)=CC(=O)N=c1ccn([C@@H]2C[C@H](O)[C@@H](O)[C@@H](C)O2)c(O)n1	2356325993	TYKNEQGBFJLSFS-OAACRXHESA-N	323.349	0.011	0	1	DCAF	
C[C@]12CCC[C@@]3(C)C(=O)O[C@@H]([C@@H]13)[C@@H](O)[C@@]1(O)COC(=O)C=C21	2356505279	YSEQPMYIGMORKQ-YPHJTZHRSA-N	308.330	0.313	0	1	DCAF	
Cc1ccc2c(c1)N([C@H](C)C(=O)N1CCOCC1)C(=O)CO2	423168	ICNPJIGSEHBWNW-GFCCVEGCSA-N	304.346	0.968	0	1	DCAF	
NCCN1CCN(S(=O)(=O)c2cccc3cnccc23)CC1	29129145	HFCLXDFOWWKYJI-UHFFFAOYSA-N	320.418	0.500	0	1	DCAF	
CCN1CCN(C)C[C@H](NC(=O)c2[nH]nc3ccccc23)C1	36107783	NACFTHCDWDMEDV-LBPRGKRZSA-N	301.394	0.929	0	1	DCAF	
O=[P@](O)(OCCc1ccccc1)O[C@H]1O[C@H](O)[C@@H](F)[C@@H]1O	98208477	SMTSAPKONQAWEG-FIQHERPVSA-N	322.225	0.736	0	1	DCAF	in-vitro
O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(Br)nc2[nH]1	586889774	MZIYMPFJXZKFPI-PHDIDXHHSA-N	302.084	0.199	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCC2CCCC2)[C@H]1O	2356297486	VCOCRKQGEJTVKA-LJIZCISZSA-N	307.394	0.997	0	1	DCAF	
O=C(N[C@@H]1[C@H](c2ccncc2)C[C@H](O)[C@H]1O)C1CCOCC1	2356461458	HGHVXTNWBJQJNK-BYNSBNAKSA-N	306.362	0.202	0	1	DCAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C[C@H](O)C(C)=C2[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356509927	HESYZWSIXKPOGQ-YKMGDMILSA-N	324.373	0.948	0	1	DCAF	
CN(C)S(=O)(=O)N1CCC(n2cnc3cccnc32)CC1	8599116	NPRUPECKUPRGAJ-UHFFFAOYSA-N	309.395	0.875	0	1	DCAF	
O=c1c2cc(O)ccc2ncn1C[C@]1(O)C[C@@H]2NCCC[C@@H]2O1	27440648	DLDLHKRGFDFNCS-DZKIICNBSA-N	317.345	0.332	0	1	DCAF	
O=C1N[C@@H](C(=O)NCCO[N+](=O)[O-])[C@H](c2ccccc2)S1	29321293	YDVAMNIFSXOGPN-ZJUUUORDSA-N	311.319	0.877	0	1	DCAF	
COc1ccc(C=CC(=O)O[C@@H]2[C@H](C)O[C@H](O)[C@@H](O)[C@H]2O)cc1	2356518378	OIVQXJWRPCWLAI-QARITNPTSA-N	324.329	0.079	0	1	DCAF	
O=C1C[C@]23OC(=O)C[C@]2(C[C@]2(O)COc4cc(O)ccc4[C@@H]23)O1	2356554189	QWXRYLMIAVBHJK-CAOSSQGBSA-N	318.281	0.374	0	1	DCAF	
CCn1cc(NC(=O)Cn2cc(-c3nccnc3C)cn2)nn1	23153433	XIQQCPMHTXESFS-UHFFFAOYSA-N	312.337	0.899	0	1	DCAF	
NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	253680313	BZJDAYMZFAXIJR-HTFLLMIYSA-N	311.403	0.199	0	1	DCAF	
COC(=O)CCCNC(=O)C(=O)c1ccccc1NC(C)=O	473123803	VRYPQELRBCKDFQ-UHFFFAOYSA-N	306.318	0.897	0	1	DCAF	
N[C@@]1(c2nc3ccc(CN4CCOCC4)cc3[nH]2)CCOC1	587248296	LYDQHXCVITVZAH-INIZCTEOSA-N	302.378	0.969	0	1	DCAF	
COCCNC(=O)[C@@H]1CCCC[C@@H]1c1nc2c(N)ncnc2[nH]1	587230770	MHLAPXCARVKQTN-VHSXEESVSA-N	318.381	0.972	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@@H](O)COP(=O)(O)O)O2	587408462	NAKYYIPTNCIMHM-WDEREUQCSA-N	317.234	0.381	0	1	DCAF	
NS(=O)(=O)c1ccccc1NC(=O)c1cccc(C(=O)O)n1	13799092	MRPXMWLZGFSKBH-UHFFFAOYSA-N	321.314	0.680	0	1	DCAF	
CC(C)(C)[N@]1C[C@@H]1CNC(=O)C(=O)NC[C@H]1C[N@@]1C(C)(C)C	1857623967	NCZAFBKFSHVMFZ-SEEPXDQQSA-N	310.442	0.184	0	1	DCAF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5	3875482	UQCNKQCJZOAFTQ-ZCPGHIKRSA-N	301.342	0.745	0	1	DCAF	
C[C@H]1[C@@H]2C[C@@H]([C@@H](S(=O)(=O)N3CCOCC3)C2=O)C1(C)C	6576715	CAGCIDMKRSNJDS-MRBYEJRBSA-N	301.408	0.898	0	1	DCAF	
C[C@@H]1CCC[C@@H](NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)[C@@H]1C	7141163	BMHDGPZMIKRYQZ-FXPVBKGRSA-N	323.349	0.161	0	3	DCAF	
CC(C)[C@H](C(=O)O)N1C[C@H](NC(=O)COc2ccccc2)C1=O	26253765	XRXZPHODHMFVTJ-GXTWGEPZSA-N	320.345	0.502	0	1	DCAF	
COc1ccc(CN2C[C@H]2Cn2cc(C)c(=O)[nH]c2=O)cc1	66075632	QNRYIOOHCVQAIU-FVRDMJKUSA-N	301.346	0.738	0	1	DCAF	
O=C(N[C@H]1COCC(=O)N(C2CC2)C1=O)OCc1ccccc1	29045488	LMFNMARFMXAXOC-ZDUSSCGKSA-N	318.329	0.829	0	1	DCAF	
COc1cc([C@](C)(O)c2cnc(N)nc2N)cc(OC)c1OC	27887811	IUOBEQAECXKQPZ-HNNXBMFYSA-N	320.349	0.923	0	1	DCAF	
CCNC(=O)N1CCC[C@@H](O)[C@H](NC(=O)c2ccc(O)cc2)C1	15672217	ZTYDTASAFCSDBY-ZIAGYGMSSA-N	321.377	0.677	0	1	DCAF	biogenic
CCCCn1nc(-c2nccs2)nc2c(=O)n(C)c(=O)nc1-2	43009915	XJPHETUDAMHBCJ-UHFFFAOYSA-N	318.362	0.760	0	1	DCAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cccnc2[nH]1	586939682	RDCQYMUTWNUSCT-MRVPVSSYSA-N	306.351	0.731	0	1	DCAF	
O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@@]2(CCCNC2=O)N1	963220630	FDAZCGKSJORVKW-RHSMWYFYSA-N	311.341	0.939	0	1	DCAF	
CC(=O)OCc1ccc(C(=O)N2CCNCC2)cc1[N+](=O)[O-]	221158751	NLGRGGNZMNCNPO-UHFFFAOYSA-N	307.306	0.703	0	1	DCAF	biogenic
O=C1N[C@@H]2Cc3ccc(O)c(c3)-c3cc(ccc3O)C[C@@H]1NC2=O	210789694	PYDUENRHWXNYLP-OKILXGFUSA-N	324.336	0.847	0	1	DCAF	
CNc1ncnc2c1ncn2[C@@H]1C=C[C@@H](COS(N)(=O)=O)C1	1639436	SCNCCIPFHLYYBM-RKDXNWHRSA-N	324.366	0.205	0	1	DCAF	
CC[C@H](Sc1nc(C)nc2c1c(=O)n(C)c(=O)n2C)C(=O)O	4960338	YXQMHOGGZFYKPI-ZETCQYMHSA-N	324.362	0.291	0	1	DCAF	
COC(=O)[C@@]1(O)C(Cl)=C[C@H]2Oc3cccc(O)c3C(=O)[C@H]21	40587692	JYCCBDSKURVFFQ-FDLBOYPASA-N	310.689	0.993	0	1	DCAF	in-vitro
CN(C)S(=O)(=O)CCc1nc2cc3c(cc2[nH]1)NC(=O)CC3	586931402	BRSBBNPONWLPMT-UHFFFAOYSA-N	322.390	0.882	0	1	DCAF	
CC1(C)OC(=O)C(c2nc3ccc(S(C)(=O)=O)cc3[nH]2)=C1N	587255562	QMTUVAVQQHDKBZ-UHFFFAOYSA-N	321.358	0.972	0	1	DCAF	
Cc1nnc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1	212349	XIJMKGUBZFIIIU-UHFFFAOYSA-N	310.335	0.881	0	1	DCAF	
CC(C)(C)Cc1onc(OCC(=O)O)c1C[C@@H](N)C(=O)O	13755634	PCUIJNKMRRQDSL-MRVPVSSYSA-N	300.311	0.681	0	1	DCAF	
NC(=O)[C@H](Cc1ccccc1)N1CC[C@H]2CNCC[C@H]2CC1=O	15673097	YALRUAHYQCXLGN-JYJNAYRXSA-N	315.417	0.931	0	1	DCAF	biogenic
Cc1cc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@@H]54)[C@H]3C2=O)[nH]n1	101404977	HLZWMZMNUGNHBB-LJNFSGPESA-N	312.329	0.416	0	1	DCAF	
CC(=O)O[C@@H]1C[C@H](CCO)O[C@]2(C1)C[C@@](C)(O)C[C@H](CO)O2	253664633	LJPNLWMMYKQGBD-QRTUWBSPSA-N	318.366	0.098	0	1	DCAF	
CCOC(=O)c1ccc2nc(CNCCNCC(=O)O)[nH]c2c1	587229038	MAADOPRQMYMPIU-UHFFFAOYSA-N	320.349	0.503	0	1	DCAF	
CS(=O)(=O)CCNC(=O)c1ccc2oc(CN)cc(=O)c2c1	1857580938	YOWXXLRMOBBTGD-UHFFFAOYSA-N	324.358	0.026	0	1	DCAF	
BC(=O)N[C@H](CC(C)C)C(=O)N[C@H]1c2ccsc2C(=O)[C@H]1O	1857741892	CAHULOIFKJSUAG-UTLUCORTSA-N	322.195	0.220	0	1	DCAF	
CC(C)(C)[C@H](N)C(=O)NCCCNCCCCNCCCN	13864547	UJGRKKOUGNKLNR-CQSZACIVSA-N	315.506	0.174	0	1	DCAF	
CC(C)(C)CC(=O)O[C@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	26851305	NWZIMBCJMGLFCD-KHAFSYESSA-N	318.366	0.564	0	1	DCAF	
CS(=O)(=O)c1nccn1-c1ccc(C2=NNC(=O)CC2)cc1	29212099	YOTKJWQFBYCNEY-UHFFFAOYSA-N	318.358	0.890	0	1	DCAF	
Cc1ccc([C@@H]2CNN=C2S(=O)(=O)CC2=NCCO2)cc1	72118664	OERCZCUJMZOMMN-LBPRGKRZSA-N	307.375	0.839	0	1	DCAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NCC1CC1	95904315	MQVWIFZUWSBIEA-MGPQQGTHSA-N	308.378	0.113	0	1	DCAF	
CS(=O)(=O)c1ccc2nc([C@@H]3CSCC(=O)N3)[nH]c2c1	587043380	QDFAQNNHFKAOFJ-JTQLQIEISA-N	311.388	0.871	0	1	DCAF	
COC(=O)c1ccnc2[nH]c([C@@H](N)CCCNC(N)=O)nc12	587259891	OLCGEDULRXFATA-QMMMGPOBSA-N	306.326	0.193	0	1	DCAF	
COc1cccc(C=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](C)OC)c1CO	2356756034	ODQVGZIJMRNPQK-AFCVYNCWSA-N	312.362	0.318	0	1	DCAF	
Cc1n(C[C@@H](O)c2ccc(NS(C)(=O)=O)cc2)cc[n+]1C	27750028	VQASTQJMYPDYLJ-CQSZACIVSA-N	310.399	0.726	0	1	DCAF	
COC(=O)[C@]1(O)C(Cl)=C[C@H]2Oc3cccc(O)c3C(=O)[C@@H]21	40587691	JYCCBDSKURVFFQ-UGQGEIBHSA-N	310.689	0.993	0	1	DCAF	in-vitro
CCC(CC)[C@H](NC(C)=O)[C@@H]1C[C@H](C(=O)O)C[C@H]1NC(=N)N	72190084	FOCBRFMNUQOMCY-LOWDOPEQSA-N	312.414	0.890	0	1	DCAF	in-vivo
N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](N)[C@H](O)Cc1ccccc1	98207772	FMWGQMVNSHZGIZ-BSDSXHPESA-N	300.402	0.848	0	1	DCAF	in-vitro
CCCSC[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@H]1O	261168687	SMSLFFRQRVMFGA-YPWHJJHSSA-N	323.422	0.418	0	1	DCAF	
CCc1cn(C[C@@H](NC2CCCCC2)C(=O)O)c(=O)nc1O	2356387020	DREHZZMYIRLXDD-GFCCVEGCSA-N	309.366	0.887	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@@H](O)C[C@@]2(O)C[C@H]1OC2=O	2356556831	PZLNXMHSYFPCAE-KLZCAUPSSA-N	320.297	0.128	0	1	DCAF	
COc1ccc(-n2c(=O)cc(N3CCOCC3)[nH]c2=O)cc1	4004017	DULODOQAXZWVNB-UHFFFAOYSA-N	303.318	0.371	0	3	DCAF	
CCOC(=O)[C@H]1CCCCN1C(=O)C(=O)[C@]1(O)CCCCO1	26949743	ZHZPGEYPQOWIHH-ABAIWWIYSA-N	313.350	0.389	0	1	DCAF	
COCCNC(=O)[C@]1(C)CCN(C(=O)c2nc(C)oc2C)C1	61903720	JCPOKRRECVEOIS-OAHLLOKOSA-N	309.366	0.906	0	3	DCAF	
O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@H](OCC=Cc2ccc(O)cc2)C1	2356501769	MJRRVXXKDXXMHS-FQLMCAECSA-N	324.329	0.122	0	1	DCAF	
N[C@@H]1C[C@H](O)[C@@H](CO)[C@H]1Cc1ccnc(-c2cccnc2)n1	2356616630	AEWNROMXVSCIBM-BARDWOONSA-N	300.362	0.398	0	1	DCAF	
CC[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O	49046230	QRPAYWXNSPFKBS-OAHLLOKOSA-N	303.318	0.639	0	1	DCAF	
CC[C@@H]1Cn2c(c(NCC3CC3)c(=O)n(CC(=O)OC)c2=O)N1	82207863	RYYRIPXCJZMDOF-SNVBAGLBSA-N	322.365	0.209	0	1	DCAF	
C[C@H](O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O	142390550	GOICRUJVOCVGKW-GTYLKPHSSA-N	314.292	0.520	0	1	DCAF	
COCC(=O)NC[C@@H]1OC[C@H](NC2CCC(F)(F)CC2)[C@@H]1O	2356287313	GSYSIOSTPDYEAI-GVXVVHGQSA-N	322.352	0.045	0	1	DCAF	
O=S(=O)(c1ccccc1)c1c(OC/C=C/CO)no[n+]1[O-]	64527295	SRFBPUYTJRYEMY-SNAWJCMRSA-N	312.303	0.068	0	1	DCAF	
CC[C@H](C(N)=O)N1C[C@H](CI)CC1=O	114097140	MUAFOMJSWIWBTJ-NKWVEPMBSA-N	310.135	0.534	0	1	DCAF	
CC(C)(O)[C@H](O)[C@H](O)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@H]1O	13462601	XKUCPSVYNUBFAI-RJZRQDKASA-N	322.313	0.080	0	1	DCAF	biogenic
CCOC(=O)Cn1c(O)nc2cn(-c3ccccc3)c(=O)n21	1857584410	PCUSUKUXZMGDRB-UHFFFAOYSA-N	302.290	0.555	0	1	DCAF	
CC[C@@H]1NC(=O)[C@H]2C[C@@H](NC(=O)C3CCCCC3)CCN2C1=O	8198553	YAMFWSBFLNSAPP-MELADBBJSA-N	321.421	0.951	0	1	DCAF	biogenic
Cc1nn2cnnc2c(C)c1CCC(=O)NCCN1CCCC1	9689459	AHKSDRHIPBPLNX-UHFFFAOYSA-N	316.409	0.886	0	1	DCAF	
C[C@H]1COC(=O)C/C=C/[C@@H](C)[C@@H]2C=C[C@@H](O)[C@@H](COC1=O)O2	13704244	AOMFZMKHFOCBRU-CFRCCEBTSA-N	310.346	0.989	0	1	DCAF	
CC(C)C(=O)N[C@H](CCC(N)=O)C(=O)NCCc1ccccc1	14592727	NDKMKIMAFUMVND-CQSZACIVSA-N	319.405	0.752	0	1	DCAF	biogenic
COC(=O)COc1ccc(C(=O)N[C@@H]2CNCCC[C@H]2O)cc1	15671962	PFFALZDRCKXZHJ-ZIAGYGMSSA-N	322.361	0.081	0	1	DCAF	biogenic
c1cnc2nc(N3CCOCC3)nc(N3CCOCC3)c2c1	49554616	VZDWVPLXOGTRAN-UHFFFAOYSA-N	301.350	0.698	0	1	DCAF	
CCS(=O)(=O)N1C[C@@H](c2nnc(C)o2)C[C@H]2OCC[C@H]21	96065666	OQKJVSKUBNFGMM-HBNTYKKESA-N	301.368	0.675	0	1	DCAF	
Nc1nc(O)c2nc(/C=C/S(=O)(=O)c3ccccc3)[nH]c2n1	586925246	XUXWDUXNRPDXES-VOTSOKGWSA-N	317.330	1.085	0	1	DCAF	
C[C@H](Oc1ccccc1)C(=O)NCc1nc2c[nH]c(=N)[nH]c-2n1	587223261	BFDIDGGBLGPFKX-VIFPVBQESA-N	312.333	0.801	0	1	DCAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CF)cc1	1772578622	AMRBOUUWNYLTOR-LBPRGKRZSA-N	306.341	0.547	0	1	DCAF	
CO[C@@H]1c2cc3c(cc2[C@@]24CCN1[C@@H]2CC[C@H](O)[C@@H]4O)OCO3	2356561384	BETMCQJBPVKOLI-ULSVASMSSA-N	319.357	0.902	0	1	DCAF	
CC[C@H](C)NC(=O)CN(C)c1nn2c(=O)cc(C)nc2s1	6807274	CYAUFJMVBBHDTQ-QMMMGPOBSA-N	309.395	0.810	0	1	DCAF	
CNC(=O)Cn1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O	6943699	JJJVSSGQWSYVCO-UHFFFAOYSA-N	311.345	0.945	0	1	DCAF	
OC[C@@H]1[C@@H]2CO[C@@H]3[C@H]2O[C@H]1[C@H]3n1cnc2c(Cl)ncnc21	253633098	DKBUEWAGGHLTBQ-FOQJRAMHSA-N	308.725	0.425	0	1	DCAF	
CC(=O)Oc1ccccc1C(=O)OCON[N+](=O)N1CCCC1	377810367	QNETVJBWBRPYKD-UHFFFAOYSA-N	324.313	0.952	0	1	DCAF	
CCC(=O)[C@@H](C(=O)OC)c1nc2nc(O)nc(O)c2cc1C	587558852	DFTCINGUHVLBGZ-SECBINFHSA-N	305.290	0.980	0	1	DCAF	
Cc1nc2[nH]c([C@@H](O)[C@H](O)C(=O)O)nc2cc1Br	586887204	IFRWJEMFZREFII-BQBZGAKWSA-N	316.111	0.508	0	1	DCAF	
CC(C)OC(=O)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C[C@]23C=C[C@H]1O3	5817423	ODFODHMLWHLQBT-RKWLLSJHSA-N	321.373	0.899	0	1	DCAF	
OC[C@@H]1[C@@H]2O[C@H]3[C@@H](OC[C@@H]13)[C@H]2n1cnc2c(Cl)ncnc21	169327019	DKBUEWAGGHLTBQ-HRDCZUFVSA-N	308.725	0.425	0	1	DCAF	
Cn1cccc1C(=O)NN1C(=O)[C@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O	169366054	KMIXNGXFOCHOTL-BEZSLLLCSA-N	311.341	0.723	0	1	DCAF	
CCCCN=c1[nH]c(=N)[nH]c(N)c1I	1857560044	PNTVKKGEVSQKSN-UHFFFAOYSA-N	307.139	0.710	0	1	DCAF	
Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](COP(=O)(O)O)O1	1610957	PUSXDQXVJDGIBK-BQBZGAKWSA-N	315.226	0.195	0	1	DCAF	
CCOC(=O)Cc1nnn(C23C[C@H]4C[C@@H](CC(N)(C4)C2)C3)n1	101951556	LDXPHIJAALCXBP-WZWWUGBPSA-N	305.382	0.785	0	1	DCAF	
COc1cc2ccnc3c2c(c1OC)CO[C@]3(O)C[C@H](O)CO	28525334	QCQFNNWRVLTHII-MGPLVRAMSA-N	321.329	0.671	0	1	DCAF	
CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2cccn2C)[C@H]1O	2356866558	VNYOVBWCJZAAMT-LJIZCISZSA-N	309.410	0.310	0	1	DCAF	
O=S(=O)(NC[C@@H]1CC[C@H]2NC[C@H]2O1)c1ccccc1F	95798411	ZONKQDBWDXGDCJ-MVWJERBFSA-N	300.355	0.623	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(Br)nc2[nH]1	586889775	MZIYMPFJXZKFPI-RITPCOANSA-N	302.084	0.199	0	1	DCAF	
COc1cc2c3c(c1)O[C@H](c1cn(CC(=O)O)nn1)[C@@H](C2)C3=O	587440357	YUSRYTIMFWDEEE-VFZGTOFNSA-N	315.285	0.860	0	1	DCAF	
O=C1C[C@@H](CN2CCC3(CC2)NCNC3=O)Cc2ccccc21	28701605	FNKSWIPKSLFDKG-ZDUSSCGKSA-N	313.401	0.943	0	1	DCAF	
Nc1ncnc2c1nc(-c1ccc(P(=O)(O)O)o1)n2C1CC1	40913639	NSROVYPOWNMBGC-UHFFFAOYSA-N	321.233	0.806	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	586893681	WLBIRBLEFWOLLB-SFYZADRCSA-N	302.189	0.363	0	1	DCAF	
COc1cc(O)c2c(c1)[C@@]1(CC(=O)O[C@@]1(C)CC(=O)O)OC2=O	13312111	FZUJVQNLGIAENK-LSDHHAIUSA-N	322.269	0.947	0	1	DCAF	biogenic
CCOC(=O)C(C)=C1C(=O)O[C@@]2(C)[C@H]([C@@H]1O)[C@@](C)(CO)[C@H]1C[C@H]12	2356491161	DJDKZANFSFUDRP-ALQWOMENSA-N	324.373	0.807	0	1	DCAF	
CNC(=O)C(C)(C)N1CCC[C@@H]1C(=O)NCCN1CCCCC1	2356508490	HJSSOVFZAWSPLD-CQSZACIVSA-N	324.469	0.578	0	1	DCAF	
CC[C@H](C)[C@](O)(CCO)C(=O)OCC1=CCN2CC[C@H](O)[C@@H]12	2356643672	AWGIBDGZAMCBJQ-YYWXWVFPSA-N	313.394	0.064	0	1	DCAF	
O=P(O)(O)C(Nc1nc2ccccc2[nH]1)P(=O)(O)O	27205680	HFMIJJQDYXCDRR-UHFFFAOYSA-N	307.139	0.614	0	1	DCAF	
CCOC(=O)c1ccc2nc(CNS(=O)(=O)NC)[nH]c2c1	586942698	OZUDYBASRZRFMH-UHFFFAOYSA-N	312.351	0.293	0	1	DCAF	
O=C(O)CNCCNCc1nc2c(F)cnc(Cl)c2[nH]1	587229114	OWQCPAPYHPOUPD-UHFFFAOYSA-N	301.709	0.514	0	1	DCAF	
COC(=O)[C@H]1OCC(C)(C)[C@@]12N[C@H]1Cc3c2ccnc3C1=O	963289887	RDQNMSXWGAFEQY-WNMQOVRZSA-N	302.330	0.586	0	1	DCAF	
N[C@@]1(C(=O)O)[C@H](OCc2ccccc2)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O	13582132	FHUJXFRDZNFBOI-ZNLHFFCSSA-N	309.293	0.797	0	1	DCAF	
COC(=O)/C=C/CNC(=O)[C@H](CNC(C)=O)Cc1ccccc1	169345876	GQEDXUKJLHPTPV-PPYMECGQSA-N	318.373	0.827	0	1	DCAF	
Cc1ccc(C)c(N(C)S(=O)(=O)c2c(C)[nH]c(=O)[nH]c2=O)c1	423295	LLFNRSDWYYHOTP-UHFFFAOYSA-N	323.374	0.814	0	1	DCAF	
COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@]4(O)[C@@H](C2)NCC[C@]314	1656907	KFWOOLJUSYSBAD-QNDGTLDXSA-N	303.358	0.498	0	1	DCAF	
CCOC(=O)[C@H](NC(=O)c1cccc(NC=O)c1O)[C@H](C)O	2356383602	RXPVGQMHHCYAKH-GZMMTYOYSA-N	310.306	0.003	0	1	DCAF	
O[C@@H]1[C@H](Cn2cc(C3CC3)nn2)C[C@@H](NC2CCOCC2)[C@H]1O	2356289877	CIDWRZDNJGIVRA-KSZJFAHPSA-N	322.409	0.034	0	1	DCAF	
CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@@H]21	13338640	QVZHTQXGRRFBCE-STUHHLTPSA-N	320.341	0.934	0	1	DCAF	biogenic
CN1CCN(S(=O)(=O)c2ccc(-n3ccnc3)cc2)CC1	40465032	HRJWJGWWUIFBBA-UHFFFAOYSA-N	306.391	0.808	0	1	DCAF	
CCS(=O)(=O)N1C[C@H]2C(=O)N(Cc3cccnc3)C[C@@H]2C1	299842239	DRDIJBURYBANDJ-CHWSQXEVSA-N	309.391	0.322	0	1	DCAF	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(N)ncc2[nH]1	586922649	BFGVCFBXMIEMOB-UHFFFAOYSA-N	306.351	0.389	0	1	DCAF	
NS(=O)(=O)c1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1	587040724	AYEGQIYDVAMMSF-SECBINFHSA-N	312.376	0.114	0	1	DCAF	
C[C@@H]1C[C@H]2OC(=O)[C@H](CN(C)C)[C@H]2[C@H](O)[C@@]2(C)[C@H]1CC[C@H]2O	169322692	OZFLKTIJJKBXNA-QTCPVOMQSA-N	311.422	0.884	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)NC(N)=N[C@@H]1c1ccc(OC)c(OC)c1	169353586	WNOJQEUKDUICCC-VXGBXAGGSA-N	321.333	0.369	0	1	DCAF	
CCCC[C@H](O)[C@H]1O[C@@H]2SC(N(C)C)=N[C@@H]2[C@@H](O)[C@@H]1O	167896138	VEYGQCRZEIITAM-IFGRULIISA-N	304.412	0.017	0	1	DCAF	
CCOP(=O)(C/C=C/Cn1ncc(=O)[nH]c1=O)OCC	1647360	COHBMXRETQLPCC-AATRIKPKSA-N	303.255	0.754	0	1	DCAF	
C=C[C@]1(C)C[C@H](O)[C@H]([C@](C)(O)C(=O)O)[C@@H](O)[C@@H]1C(=C)C(=O)O	14781514	OIVNJISRNHOMGU-CIBUELKQSA-N	314.334	0.013	0	1	DCAF	biogenic
N=C(CF)NCCC[C@H](NC(=O)c1ccccc1)c1nn[nH]n1	299857123	CPAOMQMCLRJCOS-NSHDSACASA-N	319.344	0.987	0	1	DCAF	
O=C(OCC1=C[C@H](O)[C@@H]2C=CO[C@@H](O)[C@@H]12)c1ccc(O)cc1	2356347895	QMHVGYQLMPZGGP-RZLSGREXSA-N	304.298	0.945	0	1	DCAF	
O=C(CN1CC(=O)N2CCC[C@H]2C1=O)NC1CCCCCC1	6847081	BSCFBWHJQANCMF-ZDUSSCGKSA-N	307.394	0.659	0	1	DCAF	
O=C1N[C@@H](C(=O)NCCO[N+](=O)[O-])[C@@H](c2ccco2)S1	29310518	QJDJEYPXRYEBEQ-HTQZYQBOSA-N	301.280	0.470	0	1	DCAF	
Cc1c(F)c(N2CC[C@H](N)C2)nc2[nH]cc(C(=O)O)c(=O)c12	73296604	DKDZXPOLPBFKGD-ZETCQYMHSA-N	306.297	0.606	0	1	DCAF	
CO[P@@](=O)(O)OC[C@H]1C=C[C@@H](n2ccc(N)nc2=O)O1	169333983	MMQMEINXHDFGRC-APPZFPTMSA-N	303.211	0.043	0	1	DCAF	
O=C1NC(=O)C2(CC(=O)c3ccc4c(c3O2)CCCC4)C(=O)N1	587523935	JAVXTYGAJCFRNO-UHFFFAOYSA-N	314.297	0.635	0	1	DCAF	
OC[C@@H]1C[C@H](NCc2ccc(OC(F)(F)F)cc2)[C@H](O)[C@@H]1O	2356342536	UXDKQLZPANZOQB-SYEHKZFSSA-N	321.295	0.777	0	1	DCAF	
N=C1N[C@H]2n3c(Br)ccc3C(=O)N3CCC[C@@]23N1	2356846609	OOSHONHEIUZOTN-ONGXEEELSA-N	310.155	0.823	0	1	DCAF	
COc1cc(OC)nc(-n2nc(O)c3ccccc3c2=O)n1	8715025	QUBBYPMNLPVJEO-UHFFFAOYSA-N	300.274	0.899	0	1	DCAF	
O=C(OCc1ccccc1)[C@@H]1CC[C@H]2[C@H]1CC(=O)N2C(=O)CO	27518734	BIKLZTNJJPMVDJ-RDBSUJKOSA-N	317.341	0.876	0	1	DCAF	
CSCC[C@H](N)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1	26269065	BKEZMVHISYYHTL-WAYXCLAOSA-N	318.420	0.275	0	1	DCAF	
O=C(CCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)NC[C@@H]1CCCO1	36383582	MWEFAQMXOZMFMI-CUZKYEQNSA-N	318.373	0.479	0	1	DCAF	
N[C@@H](CSc1[nH]c2ccccc2c1C[C@@H](N)C(=O)O)C(=O)O	14824029	MGVCAXMLCYZGFI-ZJUUUORDSA-N	323.374	0.626	0	1	DCAF	biogenic
COCC(=O)Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587562862	HXWBPVPCSHNMSR-UHFFFAOYSA-N	311.363	0.571	0	1	DCAF	
CN1CCN(CCNc2cn(Cc3ccccc3)nn2)CC1	209665670	GQUXHKZBZCDRSP-UHFFFAOYSA-N	300.410	0.986	0	1	DCAF	
COc1ccc(-c2nnc3nnc(N4CCOCC4)n3n2)cc1	1772643752	BJVRUYGABPWTIC-UHFFFAOYSA-N	313.321	0.427	0	1	DCAF	
O[C@@H]1[C@H](NCc2cccnc2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356297365	SCBNAPCEARDTEE-RYPNDVFKSA-N	302.334	0.094	0	1	DCAF	
C[C@H]1O[C@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O	27623821	RGIGEXFJZVCYJT-NBZZCRHSSA-N	319.365	0.820	0	1	DCAF	
CC(C)(C)c1ccc(OS(N)(=O)=O)c(OS(N)(=O)=O)c1	28348936	NRVQBQRMJRRVGL-UHFFFAOYSA-N	324.380	0.149	0	1	DCAF	
CN(Cc1nc2ccnc(O)c2[nH]1)S(=O)(=O)c1cccnc1	586928902	NYECHSNVXINLBI-UHFFFAOYSA-N	319.346	0.879	0	1	DCAF	
CC(C)C[C@H](OC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	1857594043	GCAXQXOSZUNUBK-YUMQZZPRSA-N	305.283	0.530	0	1	DCAF	
C[C@H](C(=O)O)[C@H]1Cc2c(cc3c(c2O)CN(CC(=O)O)C3=O)O1	4632871	BJKOERVLRQSJPG-QUBYGPBYSA-N	321.285	0.457	0	1	DCAF	biogenic
C[C@@H](NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(Cl)cc1	40917916	PGVRTVOSEZTPKW-LXOGICJWSA-N	301.770	0.472	0	1	DCAF	
COC(=O)[C@@H](C)Nc1nc(N2CCCN(C)CC2)ncc1C	82202623	CCRCTHCDSFRUEM-GFCCVEGCSA-N	307.398	0.900	0	1	DCAF	
CC[C@H]1Cn2c(c(NCC(C)C)c(=O)n(CCOC)c2=O)N1	82207750	NCNZHLNGRHMLQS-NSHDSACASA-N	310.398	0.928	0	1	DCAF	
N[C@@H](CC[P@](=O)(O)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)O	149655250	LMOQYACPMUXBNC-GXSJLCMTSA-N	318.222	0.658	0	1	DCAF	
CC(=O)N[C@@H]1CO[C@@H]2[C@H]1OC[C@H]2n1cc(-c2ccccn2)nn1	2356307557	BYQSXBCOVXPMNU-KBXIAJHMSA-N	315.333	0.184	0	1	DCAF	
C[C@@H]1O[C@H](OC(=O)c2cc3ccccc3[nH]2)[C@H](O)[C@@H](O)[C@H]1O	2356659727	PRFUBIMQTZDEPA-MRXOVDIPSA-N	307.302	0.152	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2ccccc2F)[C@@H]1O)C1CC1	2356755388	HLKZOSXANHRZKJ-KKUMJFAQSA-N	308.353	0.570	0	1	DCAF	
CC1(C)O[C@H]2[C@H](Oc3ccc(C=O)cc3)O[C@H](CO)[C@@H](O)[C@H]2O1	40391154	SZCITRIINKLOPJ-KJWHEZOQSA-N	324.329	0.476	0	1	DCAF	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@H]1CC(=O)Nc1cn[nH]c1	618013109	BJPLUDJIQMDHJM-CHIMOYNISA-N	314.349	0.556	0	1	DCAF	
COC(=O)CC[P@](=O)(O)[C@H](NC(=O)CN)c1ccccc1	26842082	UQYZYXKCKUECRL-ZDUSSCGKSA-N	314.278	0.594	0	1	DCAF	
O=C1N[C@@H](C(=O)NCCO[N+](=O)[O-])[C@H](c2ccco2)S1	29310529	QJDJEYPXRYEBEQ-SFYZADRCSA-N	301.280	0.470	0	1	DCAF	
O=C(O)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O	95557014	MNBWNMFAAQFCNB-UHFFFAOYSA-N	306.249	0.848	0	1	DCAF	
N=c1c(C(N)=O)cc(Cl)cn1Cc1cccc(C(N)=O)c1	115691695	OOTPLXIDOHXHJG-UHFFFAOYSA-N	304.737	0.867	0	1	DCAF	
CN(C)S(=O)(=O)c1cccc2nc(CC3OCCO3)[nH]c12	586906815	AIUDGQQHHNEHBB-UHFFFAOYSA-N	311.363	0.729	0	1	DCAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cnccc2[nH]1	586940224	XNXDYWDOVOCAQK-QMMMGPOBSA-N	306.351	0.731	0	1	DCAF	
O=C(O)[C@@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23	3792256	JUEKDUJEUMKGKJ-ZETCQYMHSA-N	311.091	0.634	0	1	DCAF	
C[C@@](O)(CO)[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1	13360006	LQPXBFCRRISWAQ-IUODEOHRSA-N	308.286	0.038	0	1	DCAF	biogenic
CN(CC(=O)O)C(=O)c1nc(-c2ccccc2)[nH]c1C(=O)O	64513458	DBRISFFLQZGPSN-UHFFFAOYSA-N	303.274	0.932	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2F)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356297357	RXZQYLLURACWGT-QCODTGAPSA-N	319.336	0.838	0	1	DCAF	
C[C@H]1CN(C=O)C[C@H](C)N1CCN1[C@H](C)CN(C=O)C[C@H]1C	23480268	FVBASKGPRGZFKZ-RUPPMWDTSA-N	310.442	0.088	0	1	DCAF	
COC(=O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1	95585606	RBLLOHOTIYAAOC-UHFFFAOYSA-N	307.287	0.747	0	1	DCAF	
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)NC[C@@H]1CCCO1	195455525	MWEFAQMXOZMFMI-AMVBZWJASA-N	318.373	0.479	0	1	DCAF	
C[C@H](CO)[C@H]1CC[C@@H]2C(=O)c3cc(O)ccc3O[C@@]2(O)C1=O	238747500	YNHPWMXJGUOPOK-ISTPORRPSA-N	306.314	0.880	0	1	DCAF	
CCCCC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	253825315	YMYBJIACIPDUHX-YHALQVAKSA-N	304.339	0.318	0	1	DCAF	
O=P(O)(O)C(Nc1ncnc2ncccc12)P(=O)(O)O	299834680	VCDOIEHDCKLDBI-UHFFFAOYSA-N	320.138	0.076	0	1	DCAF	
COCC(=O)N1C[C@H]2C(=O)N(Cc3csc(C)n3)C[C@@H]2C1	299843276	PRPRDHXUIWIMQR-CMPLNLGQSA-N	309.391	0.515	0	1	DCAF	
O=C(O)Cn1cnc([C@H]2NCCc3c(C(=O)O)cccc32)c1	963121660	KRUCVAZJJATKRV-AWEZNQCLSA-N	301.302	0.901	0	1	DCAF	
N[C@@H](CC[P@](=O)(O)[C@@H](O)c1coc(C(=O)O)c1)C(=O)O	1772616612	BIAILNXDSFKQIR-QUBYGPBYSA-N	307.195	0.041	0	1	DCAF	
O=C(CCNc1c(N2CCCC2)c(=O)c1=O)N1CCCCC1	20484222	VXXIQZWHRRTPNB-UHFFFAOYSA-N	305.378	0.697	0	1	DCAF	
COC(=O)CC(N)(CC(=O)OC)C(=O)OCc1ccccc1	42920326	DJQPFSNRSCABSF-UHFFFAOYSA-N	309.318	0.554	0	1	DCAF	
N[C@@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)=C(O)O	69487668	OMZMXHWXRPTXMS-LBPRGKRZSA-N	302.334	0.924	0	1	DCAF	endogenous,in-vitro
Cc1cccc(O[C@@H]2COCCN(C(=O)N3CCOCC3)C2)n1	2356302102	LYEQRDMZZPETIB-AWEZNQCLSA-N	321.377	0.922	0	1	DCAF	
CC(C)=CC(=O)N=c1ccn([C@@H]2C[C@H](O)[C@H](O)[C@@H](C)O2)c(O)n1	2356325997	TYKNEQGBFJLSFS-XXSPCDMZSA-N	323.349	0.011	0	1	DCAF	
CC(=O)OCC1=C2[C@H](O)C[C@]3(C)[C@H](O)CC=C(C)[C@H]3[C@H]2OC1=O	2356607973	YLZRFDXWFCVDAG-GHKPMXLNSA-N	322.357	0.870	0	1	DCAF	
CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2ccccn2)[C@H]1O	2356859260	SSRXNARUSMKOPG-CWVYHPPDSA-N	307.394	0.366	0	1	DCAF	
O[C@H]1CN[C@H](CNCC2CCN(Cc3ccccc3)CC2)[C@@H]1O	26502027	DRPOVXNOVAPPSV-SQNIBIBYSA-N	319.449	0.182	0	1	DCAF	
CNS(=O)(=O)c1cc(-c2nc3nc(OC)ccc3[nH]2)n(C)c1	586947018	ILXIJHKFVWXQJH-UHFFFAOYSA-N	321.362	0.880	0	1	DCAF	
C[C@@H]1Cc2nc3nc(O)nc(O)c3cc2[C@H](C(=O)O)[C@@H]1C(=O)O	587561537	SXEJLGYGJCPDSN-NLSBCDNUSA-N	319.273	0.497	0	1	DCAF	
O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1cccs1	2356295121	FULLBSPONYIGLL-HTOAHKCRSA-N	307.375	0.760	0	1	DCAF	
O[C@@H]1[C@H](NCc2nccs2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356297669	XEDNNWMNDNTGPW-WECGXBHGSA-N	308.363	0.155	0	1	DCAF	
O=C(O)c1ccccc1C(=O)NC[C@@H]1Cn2ccnc2CO1	2356307549	BBDLWFISVBAINF-SNVBAGLBSA-N	301.302	0.910	0	1	DCAF	
COCCOCC1(CNCc2cccnc2)C[C@H](O)[C@@H](O)C1	2356767360	BBOAVWUIKLDNQF-GJZGRUSLSA-N	310.394	0.336	0	1	DCAF	
COCCCNC(=O)c1noc2ncnc(N3CCOCC3)c12	20993585	JSVJDLZCIIAWDG-UHFFFAOYSA-N	321.337	0.221	0	1	DCAF	
O=C(O)CN[P@@](=O)(O)CNC(=O)OCc1ccccc1	29399776	FKICTAQVZIVVDX-UHFFFAOYSA-N	302.223	0.730	0	1	DCAF	
Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NC(=O)[C@@H]1CCCN1	28356317	GFBBFYVDEYCNSD-KBPBESRZSA-N	305.378	0.274	0	1	DCAF	
COCCNc1nc2nc(N)nc(N3CCOCC3)c2s1	66258547	DMMOTRGCROXJNV-UHFFFAOYSA-N	310.383	0.563	0	1	DCAF	
CCCCCC[C@@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O	82149449	KOIPURIEXQHWOB-MNOVXSKESA-N	316.354	0.506	0	1	DCAF	
CC[C@H]1CN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)CCN1	1772630557	DWDPXQPOOOEJJN-VIFPVBQESA-N	301.350	0.486	0	1	DCAF	
Cc1nn2cc(CNC[C@@]3(O)CCCN(C)C3=O)nc2s1	12433361	FDPNAONPBHBAST-ZDUSSCGKSA-N	309.395	0.172	0	1	DCAF	
COc1ccc(C[C@H]2NC(=O)[C@@H](CC(C)C)NC2=O)cc1O	2356491979	UAAHEUFOBRJXPN-VXGBXAGGSA-N	306.362	0.973	0	1	DCAF	
CC(C)=CCOc1ccc(C[C@H]2NC(=O)[C@@H](CO)NC2=O)cc1	13430285	KRLKPTMEUFJHKD-HUUCEWRRSA-N	318.373	0.550	0	1	DCAF	biogenic,in-vitro
CCCCN1CC([N+](=O)[O-])=C2N(C[C@H]3COCO3)CCN2C1	299846059	DZHVCOJHPYMZBF-LBPRGKRZSA-N	312.370	0.496	0	1	DCAF	
CS(=O)(=O)/C=C\c1nc2cccc(S(N)(=O)=O)c2[nH]1	586925279	GKKUXBITUXWPPM-WAYWQWQTSA-N	301.349	0.226	0	1	DCAF	
CON(C)C(=O)CC[C@@]1(C)N[C@@H](C(=O)O)Cc2c1nn(C)c2C	962718818	WNPLCGLYIYWMFR-IAQYHMDHSA-N	324.381	0.343	0	1	DCAF	
C[C@H](NC1CC1)[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1	34118607	ROUVCCYIWRYFPD-SDBXPKJASA-N	300.380	0.938	0	1	DCAF	
Cc1ccc(CCc2cn3c(n2)[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)cc1	71318399	BTAMMKFBKZJUIA-LVQVYYBASA-N	318.373	0.279	0	1	DCAF	
COCCNC(=O)Nc1cc2[nH]nc(OCCOC)c2cn1	209374143	MLLSNAJPSFJBEE-UHFFFAOYSA-N	309.326	0.751	0	1	DCAF	
O=C(N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@H]1O)C1CCOCC1	2356315794	SJELNCGKMIBXFI-GBJTYRQASA-N	306.362	0.202	0	1	DCAF	
COc1ccc(-n2nc(C(=O)N3CCOCC3)cc2C)nn1	96928098	DSAXWCQTPMEPPW-UHFFFAOYSA-N	303.322	0.452	0	1	DCAF	
C[S@@](=O)c1nccc(Cc2n[nH]c(=O)c3c2CCCC3)n1	167293790	IGXDWPGTXXPWCO-NRFANRHFSA-N	304.375	0.767	0	1	DCAF	
Cc1cc(C)c2c(c1)N(C(=O)[C@@H]1NC(=O)NC(=O)[C@H]1N)CCC2	618012968	KMHCAUOFQUTIIR-QWHCGFSZSA-N	316.361	0.118	0	1	DCAF	
CC(C)C(=O)NCc1cnc(C(F)F)c(C(=O)NC(=N)N)c1	1857769446	JYBGXUAJXUHNQS-UHFFFAOYSA-N	313.308	0.915	0	1	DCAF	
O=C(O)C[C@@H](O)[C@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)O	2356285896	WZHTXSWUIFRTCQ-MFKMUULPSA-N	310.258	0.237	0	1	DCAF	
COc1cc(O)c2c(=O)oc(C[C@H](O)[C@H](O)[C@H](C)O)cc2c1	2356800693	RDDQRBVAMCPJGJ-ATMGAIRJSA-N	310.302	0.152	0	1	DCAF	
NS(=O)(=O)c1cc2c(s1)S[C@H](CC(=O)O)C(=O)N2	3806492	AXDJORCIGPLOSD-SCSAIBSYSA-N	308.362	0.283	0	1	DCAF	
Cn1c(=O)c2nc(-c3ccccc3C(=O)O)[nH]c2n(C)c1=O	13473628	BBISNWCHHLHHHN-UHFFFAOYSA-N	300.274	0.326	0	1	DCAF	
CCOC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1CC	13818138	ZMCDRZWLPJBCJA-UHFFFAOYSA-N	304.306	0.858	0	1	DCAF	
C[C@H](NC(=O)[C@H]1CCCN1C#N)C(=O)NCc1ccccc1	13838840	ZJKJDSYTIDQQOB-GXTWGEPZSA-N	300.362	0.753	0	1	DCAF	
O=c1c2ccccc2ncn1C[C@@H]1C[C@@H]2[C@@H](O)CCCN2CO1	26576519	QGKVAZYPYXLVGD-MAZHCROVSA-N	315.373	0.968	0	1	DCAF	
Cc1cc(Nc2cc(C(=O)O)cc(C(=O)O)c2)nc(N)[n+]1C	26842583	NTHHGQVLNVBJLR-UHFFFAOYSA-O	303.298	0.937	0	1	DCAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3C[C@@H](N)[C@@H]3C)nc21	27408906	RWLVWOKJQQWZFY-WRWORJQWSA-N	320.324	0.790	0	1	DCAF	
COc1cc(OC)nc(NS(=O)(=O)[C@@H]2CCCCC2=O)n1	40896095	LPJLEDUJPUEQTA-SECBINFHSA-N	315.351	0.747	0	1	DCAF	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NC1CCC1	95903590	XFXJILUOKJEPJR-KKUMJFAQSA-N	324.421	0.870	0	1	DCAF	
CN1CCn2cnc(C(=O)NCC(=O)OC(C)(C)C)c2C1=O	61921821	GWINKXDSYHAIDS-UHFFFAOYSA-N	308.338	0.040	0	3	DCAF	
O=C(Cc1ccc(C(=O)O)nc1)NS(=O)(=O)c1ccccc1	13450925	HQHVQNBQIHCMFV-UHFFFAOYSA-N	320.326	0.827	0	1	DCAF	
N[C@H](Cc1c(OCC(=O)O)noc1-c1ccccc1)C(=O)O	13755637	MHKZTGBXASSDBJ-SNVBAGLBSA-N	306.274	0.759	0	1	DCAF	
Cc1ccc(N2CC[C@H]3OCC[C@@]3(C(=O)N3CCCO3)C2)nn1	96088977	PZOVJWHMFJRZAG-CZUORRHYSA-N	318.377	0.934	0	1	DCAF	
O=C([C@@H]1CC[C@@H]2[C@@H](CCN2c2ncccn2)O1)N1CCCO1	96089005	CRJJNXFUJWQMBU-UPJWGTAASA-N	304.350	0.767	0	1	DCAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C=C[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356415335	HPDSXPOBOUWZIN-BUFBLNGLSA-N	324.373	0.804	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@H]1N1CCCC1	2356812288	BTAJLTXLIJRZLS-UUAJXVIYSA-N	304.390	0.725	0	1	DCAF	
COc1cc2c(cc1Cl)NC(N[C@H](C)CO)=NS2(=O)=O	73199175	AEVJNSJUOFUSKL-ZCFIWIBFSA-N	319.770	0.789	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1cccnc1	195360808	QUFBVLNPMPYRPT-AAXDQBDMSA-N	312.329	0.968	0	1	DCAF	
CS(=O)(=O)/C=C/c1nc2cccc(S(N)(=O)=O)c2[nH]1	586925275	GKKUXBITUXWPPM-AATRIKPKSA-N	301.349	0.226	0	1	DCAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@H](c3cnoc3)N2C(=O)[C@@H]2CCCN12	963208894	UPVXPRBZGXEZNT-GVXVVHGQSA-N	313.317	0.245	0	1	DCAF	
COc1cc2c(cc1C(N)=O)[C@]1(C=CN2)N[C@H](C(=O)O)CS1	1857582926	QYIPJXXQVWUFIJ-IINYFYTJSA-N	321.358	0.676	0	1	DCAF	
COC(=O)[C@H](CC(=O)O)OC(=O)C=Cc1ccc(O)c(OC)c1	2356453639	FQPIJXGAKOKCQL-LBPRGKRZSA-N	324.285	0.974	0	1	DCAF	
CC(C)N(CCCCC(=O)O)C(=O)N1C[C@@H](N)[C@@H](C(=O)O)C1	13862537	YUKRHGUNODFUCU-WDEREUQCSA-N	315.370	0.415	0	1	DCAF	
CC1(C)O[C@H]2O[C@@H]([C@@H](O)CO)[C@@H](OC(=O)C(C)(C)C)[C@H]2O1	26935146	NDMSYNRWNQKWKS-FBDQPXRJSA-N	304.339	0.174	0	1	DCAF	
O=[P@@]1(O)OC[C@H]2O[C@@H](n3ncc4ccccc43)[C@H](O)[C@@H]2O1	38420523	LLARZPIXBXTOMW-DDHJBXDOSA-N	312.218	0.810	0	1	DCAF	
CCCCNc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO	84669754	BOYZMOQTDOSNTK-POHAHGRESA-N	318.381	0.836	0	1	DCAF	
Cc1cccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2cnccn2)c1	2356412582	UOBBEAIEFOYIDN-ARLBYUKCSA-N	313.357	0.793	0	1	DCAF	
O=C(Cn1ccc2ccccc2c1=O)NCCC(=O)NC1CC1	211836	XRQMNLAZGVSOBL-UHFFFAOYSA-N	313.357	0.786	0	1	DCAF	
C[C@H]1C(c2ccc(CN)nc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	27990641	HKRJHZQBWNYUKU-XDPNNTCOSA-N	317.345	0.194	0	1	DCAF	
COc1ccc(/C=C/C(=O)N[C@H]2CCCN2C(=N)N)cc1O	200160204	ZERMYLJEHPYWJD-VUDGCMKMSA-N	304.350	0.846	0	1	DCAF	
C[C@@]1(C(N)N)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962699467	ONSCHWNUNZUSMZ-BXKDBHETSA-N	321.274	0.902	0	1	DCAF	
O=C(O)c1cccc2c1CCN[C@@]21CC[C@@H]2[C@@H](C(=O)O)NC[C@@H]21	963124932	RGNJYOUMHRZQJT-MJFSBKNWSA-N	316.357	0.808	0	1	DCAF	
COC(=O)[C@]1(O)c2c(oc3cccc(O)c3c2=O)CC[C@H]1O	2356677918	ZABNGICOOSPAKV-MEBBXXQBSA-N	306.270	0.166	0	1	DCAF	
C[C@H](CCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@H]1O	2356345642	WNUSOZJRAZSLBP-CDWXYHGHSA-N	320.382	0.644	0	1	DCAF	
N[C@H]1C[C@H](N)[C@@H](C(=O)Nc2ccc(-c3cnco3)cc2)C[C@@H]1O	27073194	HLUZSKIIXGWMFC-XUXIUFHCSA-N	316.361	0.706	0	1	DCAF	
O=C(O)CC[C@H](N/C=C1/N=C(c2ccccc2)OC1=O)C(=O)O	34172186	HGEQCIJKFIUFDF-NGPGYTDTSA-N	318.285	0.739	0	1	DCAF	
O=C1CCCN1[C@H]1CCN(Cc2ccccc2)S(=O)(=O)N1	142227822	CHQCQFRSXREBJK-ZDUSSCGKSA-N	309.391	0.675	0	3	DCAF	
Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@H](CO)C3)c12	95755425	RYYWECOTRQGHHB-OLZOCXBDSA-N	321.402	0.544	0	1	DCAF	
CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@H](OC(=O)C(C)(C)C)[C@@H]2O1	253754508	NDMSYNRWNQKWKS-UVOCVTCTSA-N	304.339	0.174	0	1	DCAF	
O=C(O)c1cc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cc1F	587971061	RYINQVBEASSTAB-AYMMMOKOSA-N	308.221	0.899	0	1	DCAF	
O=C(O)c1cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2cc1F	587971062	RYINQVBEASSTAB-IUCAKERBSA-N	308.221	0.899	0	1	DCAF	
O=C(N[C@H](Cn1ccc(O)nc1=O)C(=O)O)C1CCCCC1	2356331879	UKYHNLMFXHXTCD-SNVBAGLBSA-N	309.322	0.099	0	1	DCAF	
CC(C)=CCN=c1ncn(CC[C@@H](N)C(=O)O)c2[nH]cnc12	2356343845	VSABNZFZVFUZGA-SNVBAGLBSA-N	304.354	0.428	0	1	DCAF	
Nc1ncnc2c1c(Br)cn2[C@@H]1OC[C@@H](O)[C@H]1O	103282086	QMGJEYVUNGASPZ-VISXPRAWSA-N	315.127	0.027	0	1	DCAF	
C[C@H]1CN(C=O)[C@H](C)CN1CCN1C[C@@H](C)N(C=O)C[C@@H]1C	23477090	GCZCLZLARXQADG-CAOSSQGBSA-N	310.442	0.088	0	1	DCAF	
NCCCC[C@H](N)C(=O)NC(Cc1ccc(O)cc1)=C(O)O	100387535	PCEXWUYLXXVSGM-LBPRGKRZSA-N	309.366	0.792	0	1	DCAF	endogenous,in-vitro
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@]31[C@H](O)CN(C)C2	4654661	YLFKDWVECRVHGB-LSCFUAHRSA-N	303.358	0.821	0	1	DCAF	biogenic
CC(C)=CCn1cnc2c(ncn2[C@@H]2O[C@H](CO)C[C@H]2O)c1=N	377820008	OPXKEZUDPBRKQH-FIXISWKDSA-N	319.365	0.319	0	1	DCAF	
Cc1cn([C@@H]2CC3(CCNCC3)OC[C@@]2(C)O)c(O)nc1=O	299851510	GTDRIYTVKSNELV-BXUZGUMPSA-N	309.366	0.092	0	1	DCAF	
NCCOCCOCCc1nc2ccc([C@@H](N)N=O)cc2[nH]1	587246959	ZVHNDYZXSFWWDC-AWEZNQCLSA-N	307.354	0.821	0	1	DCAF	
C=C=CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	3832340	UZFAWASFVMCUEA-QYVSTXNMSA-N	321.362	0.060	0	1	DCAF	
COC(=O)/C=C/CNC(=O)[C@@H](Cc1ccccc1)NC(C)=O	26012621	RGCYVAABJAFFLP-VIIAAUOXSA-N	304.346	0.579	0	1	DCAF	
CNc1nc(Cl)nc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](F)[C@@H]1O	27901513	DUOQYMIAHQYRQT-JZWIFLOVSA-N	317.708	0.110	0	1	DCAF	
CC[C@@H]1NC(=O)[C@@H]2C[C@@H](NC(=O)c3ccco3)CCN2C1=O	3841194	KSPCHNZNJIHRFY-DCAQKATOSA-N	305.334	0.277	0	1	DCAF	biogenic
COCCOc1nc(N)c2nc(O)n(CC3CCNCC3)c2n1	1911577750	BZFPELQNXCTIHA-UHFFFAOYSA-N	322.369	0.139	0	1	DCAF	
O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@H](O)C=C(C(=O)O)C[C@H]1O	238763200	HLTJQPFRKIIQGY-PDXJTRCTSA-N	320.297	0.454	0	1	DCAF	
NC(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O	95556631	FAGVZRREMQKAAQ-UHFFFAOYSA-N	305.265	0.249	0	1	DCAF	
O=S(=O)(NC[C@H]1CC[C@@H]2NC[C@@H]2O1)c1ccccc1F	95869158	ZONKQDBWDXGDCJ-USWWRNFRSA-N	300.355	0.623	0	1	DCAF	
COc1cc(/C=C\C(=O)NCCCCNC(=N)N)ccc1O	13507286	UBMDAKWARMURDL-ALCCZGGFSA-N	306.366	0.793	0	1	DCAF	in-vitro
C[C@H](CO)NC(=O)c1cc(-c2ccc(NC(=N)N)cc2)on1	169325210	OMZHOISKUDYHIY-MRVPVSSYSA-N	303.322	0.758	0	1	DCAF	
COc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@]4(O)[C@@H](C2)NCC[C@]314	1656908	KFWOOLJUSYSBAD-IFWIKBKQSA-N	303.358	0.498	0	1	DCAF	
Nc1ccc(C(=O)NN2C(=O)[C@H]3[C@@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@H]3C2=O)cc1	58669132	OYWPHBXBTYXLIT-LEYGVYNDSA-N	323.352	0.967	0	1	DCAF	
O=C(O)CCCOc1ccc2c(c1)C(=O)N(CCCO)C2=O	29483668	AFELHKSMVOZDMM-UHFFFAOYSA-N	307.302	0.909	0	1	DCAF	
CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@]3(COC(N)=O)OC[C@H]2O1	28003092	QHGKBTIHLOXSSL-LWIGBJQBSA-N	303.311	0.480	0	1	DCAF	
O=C1N[C@@H](C(=O)NCCO[N+](=O)[O-])[C@@H](c2cccs2)S1	29333781	RTVINSXFBCULIV-HTQZYQBOSA-N	317.348	0.939	0	1	DCAF	
O=c1[nH]cnc2c1ncn2CCCCCCP(=O)(O)O	73198578	OIDUMCMZUUCAQM-UHFFFAOYSA-N	300.255	0.858	0	1	DCAF	
O=c1[nH]cnc2c1ncn2COCCCCP(=O)(O)O	73198208	GXPZLPCUNHRXRF-UHFFFAOYSA-N	302.227	0.052	0	1	DCAF	
COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)CC[C@H]1O	142333616	ZABNGICOOSPAKV-BMIGLBTASA-N	306.270	0.166	0	1	DCAF	
COC(=O)c1ccc2nc(C[C@H](O)CC(=O)O)[nH]c2c1OC	586893259	WZPWFLCVUSWQCP-ZETCQYMHSA-N	308.290	0.736	0	1	DCAF	
CN(C)CCN=c1[nH]n2c(=O)cc(C(F)(F)F)nc2s1	1857773438	ZIKLJKPJNTUNCS-UHFFFAOYSA-N	307.301	0.565	0	1	DCAF	
CN(C)CCN=c1ccn2ncc(-c3ccc(C(N)=O)cc3)c2[nH]1	1857559973	UJMLZLMHAPTWPV-UHFFFAOYSA-N	324.388	0.891	0	1	DCAF	
NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@@H]2[C@H]1O	2356289757	YZQXRYCGEVVEME-KLUNEYRZSA-N	324.352	0.077	0	1	DCAF	
O=C(c1c(O)cc(O)cc1O)[C@@H](O)[C@H](O)c1ccc(O)cc1	13396809	GELJVDAWQMZPLI-HIFRSBDPSA-N	306.270	0.786	0	1	DCAF	biogenic
OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ncnc32)C[C@@H]1O	13804204	RHYFTJDTZCPQKS-HBNTYKKESA-N	305.338	0.431	0	1	DCAF	
CC(C)(C)NC[C@@H](O)COc1ccc2c(c1)C[C@@H](O)[C@@H](O)C2	169319452	VVBMERYDWHEPNU-VNQPRFMTSA-N	309.406	0.635	0	1	DCAF	
O=C(S[C@@]12CC[C@@H](O)[C@@H]1C(=O)NC2=O)c1ccc(O)cc1	1772621020	NVPUUGMGKVACBE-RULNRJAQSA-N	307.327	0.432	0	1	DCAF	
O=C1CCCC[C@@H]1n1cc(CO[C@H]2CC(=O)[C@@H]3OC[C@H]2O3)nn1	1911580130	IRVANAUUMPDARH-BSLXNSKLSA-N	321.333	0.562	0	1	DCAF	
Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CC3)[C@H]2O)cc1	2356302443	VOJZHNZBYISHSB-PMPSAXMXSA-N	304.390	0.739	0	1	DCAF	
C[C@H]1C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@H](C)[C@@]1(C)O)[C@H]23	1575698	PSUFRPOAICRSTC-UQMYLEDRSA-N	309.362	0.493	0	1	DCAF	
N=C(N)NCCC[C@]1(C(=O)O)NCCc2c1[nH]c1ccccc21	13383470	GYOBSTQHVAIGKW-INIZCTEOSA-N	315.377	0.857	0	1	DCAF	biogenic
COC(=O)c1ccc2c(c1)N(C(=O)CN1CCN[C@H](C)C1)CC2	219028052	PSLUVSXEUAMXRM-GFCCVEGCSA-N	317.389	0.656	0	1	DCAF	
COC[C@@H](C)Nc1nc(N2CCC(C(N)=O)CC2)ncc1C	82203207	OKJXBKROKWUZHF-LLVKDONJSA-N	307.398	0.934	0	1	DCAF	
O=C([C@H]1CCOC1)N1C[C@H]2CN(Cc3ccncc3)C(=O)[C@H]2C1	96080679	WYRLMKXAVUCRDL-ZNMIVQPWSA-N	315.373	0.535	0	1	DCAF	
Nc1nc(O)c2nc(-c3cccnc3SCC(=O)O)[nH]c2n1	586968322	MXAHCHHMFCBNAM-UHFFFAOYSA-N	318.318	0.879	0	1	DCAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2c(N)ccnc2[nH]1	587204280	OPKQOIVULOYDSC-SECBINFHSA-N	304.354	0.619	0	1	DCAF	
Ic1nnn([C@@H]2CN3CCC2CC3)n1	3779699	KYFUTYWOYMZYPY-SSDOTTSWSA-N	305.123	0.544	0	1	DCAF	
CN1CC[C@@H]2C[C@H](O)[C@@H]3O[C@H](O)c4cc5c(cc4[C@@H]3[C@@H]21)OCO5	2356389853	JUFPAXGQNKVGNT-HUYIQLPOSA-N	319.357	0.974	0	1	DCAF	
O=[P@@]1(O)OC[C@H]2O[C@@H](n3ncc4ccccc43)[C@@H](O)[C@@H]2O1	58508696	LLARZPIXBXTOMW-WRWGMCAJSA-N	312.218	0.810	0	1	DCAF	
O=C1N[C@H](C(=O)NCCO[N+](=O)[O-])[C@@H](c2ccco2)S1	29310523	QJDJEYPXRYEBEQ-JGVFFNPUSA-N	301.280	0.470	0	1	DCAF	
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1C[C@H](O)C[C@@H]3O	14613436	KCNHESDRNJNLEV-BLJAPTTFSA-N	319.357	0.765	0	1	DCAF	biogenic
COC[C@@H](C)Nc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C	299878112	IJRNNFDNAWAGIS-VXGBXAGGSA-N	307.398	0.934	0	1	DCAF	
O=P(O)(O)C(O)(CSc1ccncc1)P(=O)(O)O	5940951	WPUCYGNICODQKR-UHFFFAOYSA-N	315.180	0.175	0	1	DCAF	
N[C@H]1C[C@@H](N)[C@@H](C(=O)Nc2ccc(-n3ccnc3)cc2)C[C@@H]1O	27078037	SQXVFNQOLNKGTI-XGUBFFRZSA-N	315.377	0.236	0	1	DCAF	
CCCOC(=O)OC[C@@H](CO)CCn1cnc2cnc(N)nc21	27082987	VHLDTVSRPZSLIA-SNVBAGLBSA-N	323.353	0.970	0	1	DCAF	
Nc1nc(=O)n(C/C=C\CNC(=O)c2ccccc2)cc1F	58583970	PJANDWZCDSAYEH-PLNGDYQASA-N	302.309	0.951	0	1	DCAF	
CCC(=O)N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@H]1CO	95907706	PUIRSJFEAIJHIY-NFAWXSAZSA-N	322.409	0.980	0	1	DCAF	
O=C1Cc2c3c(n(-c4cc(O)cc(C(=O)O)c4)c2O1)OC(=O)C3	587926804	OSVUSLGGSQDJSP-UHFFFAOYSA-N	315.237	0.804	0	1	DCAF	
CC(C)CN1CCN2[C@H](C1)CN(S(C)(=O)=O)CC2(C)C	2356449839	ZVGUTUMRGXUEOV-CYBMUJFWSA-N	303.472	0.682	0	1	DCAF	
Nc1ncnc2c1ncn2C/C=C/CCOCP(=O)(O)O	26269156	VRGWWSUONHLVBB-OWOJBTEDSA-N	313.254	0.507	0	1	DCAF	
CC1(C)O[C@H]2[C@@H](CO[C@@]3(COC(N)=O)OC(C)(C)O[C@H]23)O1	28003101	QHGKBTIHLOXSSL-VXFNFUGZSA-N	303.311	0.480	0	1	DCAF	
CC[C@H]1Cn2c(c(NCC3CC3)c(=O)n(CC(=O)OC)c2=O)N1	82207866	RYYRIPXCJZMDOF-JTQLQIEISA-N	322.365	0.209	0	1	DCAF	
COc1ccc(/C=C2\SC(=O)N(CC(N)=O)C2=O)cc1O	40981041	DVFZXTYTWWXTDS-YHYXMXQVSA-N	308.315	0.922	0	1	DCAF	
CC(C)CC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	253635043	AZOOEWLTPKNPLI-YHALQVAKSA-N	304.339	0.174	0	1	DCAF	
CC1(C)OC[C@@H]2O[C@]3([C@H](O)CCO)OC(C)(C)O[C@H]3[C@@H]2O1	299814524	LMYGIECOUAXPCD-FPFACLPRSA-N	304.339	0.128	0	1	DCAF	
O=S(=O)(NO)c1cccc(Nc2ncnc3[nH]cnc23)c1	473123280	VBALLRJTCWMKOO-UHFFFAOYSA-N	306.307	0.764	0	1	DCAF	
COc1cc2c3c(c1)O[C@@](C)(CC(=O)NCC(=O)O)[C@@H](C2)C3=O	587431138	YUZZVUOIMVCNFM-QFYYESIMSA-N	319.313	0.792	0	1	DCAF	
CCC(CC)O[C@@H]1C=C([S@](=O)O)C[C@H](N)[C@H]1NC(C)=O	1857591145	RVEMNPKXBGXLGF-YNEHKIRRSA-N	304.412	0.902	0	1	DCAF	
C[C@@H]1O[C@@H](Nc2cc(Cl)ccc2C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	4580787	IOBCYGJFFBZLHE-VVBYJNJRSA-N	317.725	0.278	0	1	DCAF	
CSc1ncnc2c1cnn2Cc1cn(COCCO)nn1	1658538	PSLFUBPRPFROCK-UHFFFAOYSA-N	321.366	0.154	0	1	DCAF	
Cc1c(Sc2ccccc2)n(COCCO)c(=O)n(C)c1=O	6520233	FGIVEHAQQFWDEV-UHFFFAOYSA-N	322.386	0.973	0	1	DCAF	
C[C@@H]([C@H](O)c1ccc(NS(C)(=O)=O)cc1)n1cc[n+](C)c1	26384403	NXIIMUFUVIMWOU-FZMZJTMJSA-N	310.399	0.979	0	1	DCAF	
COc1nc2c(nc1-c1ccccc1)C(N)=NS(=O)(=O)N2C	26991742	MNQCSEHTAQKKPP-UHFFFAOYSA-N	319.346	0.552	0	1	DCAF	
O=P(O)(O)C(O)(c1ccc(Cl)cc1)P(=O)(O)O	27713439	PWQSPBJUQIQAAY-UHFFFAOYSA-N	302.543	0.798	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2cccnc2)[C@H]1O	2356296939	OQXOAUHUXCIKNX-LJIZCISZSA-N	316.361	0.402	0	1	DCAF	
OCC[C@@H]1C[C@H](O)[C@@H](O)[C@]2(OCc3cc(Cl)ccc32)O1	72138550	SEEPRJVRMHDUOT-YXCITZCRSA-N	300.738	0.916	0	3	DCAF	
CCCCCNC(=O)CCNC(=O)[C@H](O)[C@@](C)(CO)CCC	71316948	LMDUVFXNSFJJFM-GOEBONIOSA-N	316.442	0.959	0	1	DCAF	
O=C1[C@@H]2Cc3nc[nH]c3[C@@H](c3cnoc3)N2C(=O)[C@@H]2CCCN12	963208891	UPVXPRBZGXEZNT-GMXVVIOVSA-N	313.317	0.245	0	1	DCAF	
COCCc1nccc(C[C@H]2[C@@H](CO)[C@@H](O)C[C@H]2NC(C)C)n1	2356289161	QVTMTSKFDVKCGJ-JJXSEGSLSA-N	323.437	0.564	0	1	DCAF	
C[C@@H](O)[C@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O	142390753	GOICRUJVOCVGKW-AFVAKOHWSA-N	314.292	0.520	0	1	DCAF	
NS(=O)(=O)Cc1ccc(-c2nc3c(O)nc(O)nc3[nH]2)cc1	586930594	SYLHYIWEDNPNGX-UHFFFAOYSA-N	321.318	0.220	0	1	DCAF	
CCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2c1ncn2C	13745135	WMQTXFIGONDPFP-UHFFFAOYSA-N	322.365	0.650	0	1	DCAF	
CCCn1c(=O)n(CCCC(=O)OCC)c(=O)c2nccnc21	13745141	YHZWAPPISCDOHT-UHFFFAOYSA-N	320.349	0.707	0	1	DCAF	
O=C(O)C[C@](O)(COC(=O)/C=C/c1ccc(O)cc1)C(=O)O	14455117	HYKWTTSTHYCYEH-ZRFDWSJLSA-N	310.258	0.239	0	1	DCAF	
C[C@@H]1C(=O)c2nc(CCN3N=CCCC3=O)[nH]c2N(C)C1=O	100034555	PDCURTUQJCPAJQ-MRVPVSSYSA-N	303.322	0.356	0	1	DCAF	
CCOC(=O)C(=O)[C@@H]1CCc2cc3c(O)nc(O)nc3nc21	587559934	QAVOHSVUTAQORX-SSDOTTSWSA-N	303.274	0.598	0	1	DCAF	
NC(=O)N1CCc2sccc2[C@H]1c1cn(CC(=O)O)nn1	962720634	XGVOOBDBCJZEIE-NSHDSACASA-N	307.335	0.450	0	1	DCAF	
Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O	1857656371	GQYWMELDXMRFKZ-UHFFFAOYSA-N	323.374	0.068	0	1	DCAF	
CN1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12	100268091	STECJAGHUSJQJN-OTJKEOIZSA-N	303.358	0.918	0	1	DCAF	
C[C@H]1C([C@H](O)C2CCCC2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]12	26996042	RXZMSHHTYLYWEZ-YBYLDSBYSA-N	309.362	0.734	0	1	DCAF	
C=Cn1ncc2c1nc(N)n1c(=O)n(Cc3ccccc3)nc21	71329238	BIZORDZVDRMYCP-UHFFFAOYSA-N	307.317	0.972	0	1	DCAF	
O=C(CN1C(=O)N[C@H]2CCCC[C@@H]2C1=O)NCc1ccccn1	221484239	NCDJWTHFYKAXIC-STQMWFEESA-N	316.361	0.808	0	1	DCAF	
O=C(C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NC1CCC1	95677456	RGLUKSSVDYQFDC-HZSPNIEDSA-N	308.378	0.256	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2cc(Br)c(F)cc2[nH]1	586885469	CINSZKUBRRWJKW-HTQZYQBOSA-N	319.086	0.943	0	1	DCAF	
Cn1nc(-n2nc3cc2Oc2ccc(F)cc2-3)c(=O)n(C)c1=O	587876290	QHWKTMNLZGCBCI-UHFFFAOYSA-N	315.264	0.577	0	1	DCAF	
COCc1cccc(NC(P(=O)(O)O)P(=O)(O)O)c1	13673746	UPNMVWJNFVTIOS-UHFFFAOYSA-N	311.167	0.884	0	1	DCAF	
CN(C)C(=O)CCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1	16954276	PQWFGOINYNGNQJ-UHFFFAOYSA-N	316.409	0.893	0	1	DCAF	
OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)C[C@H]1O	26578497	VBGZTYNASPQLSI-IJLUTSLNSA-N	319.365	0.822	0	1	DCAF	
O=[P@@]1(O)OC[C@H]2O[C@@H](n3nc4ccccc4n3)[C@H](O)[C@@H]2O1	38927409	OWWPIPMYEXKCJU-GWOFURMSSA-N	313.206	0.205	0	1	DCAF	
N[C@@H](Cc1cnnn1[C@@H](Cc1ccccc1)C(=O)O)C(=O)O	64573005	FJZVCFPYOULKEI-RYUDHWBXSA-N	304.306	0.101	0	1	DCAF	
BC(=O)N[C@H](CC(C)C)C(=O)N[C@H]1c2ccsc2C(=O)[C@@H]1O	195774408	CAHULOIFKJSUAG-KXUCPTDWSA-N	322.195	0.220	0	1	DCAF	
CC(C)=CCC[C@@H](C)CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257385230	BGAILLKFXBSPRD-HLZFJGBKSA-N	318.410	0.576	0	1	DCAF	endogenous,in-man
Cn1ccc(=N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)cc1	377813706	SOSLTVKKLIDCOY-NHCYSSNCSA-N	307.375	0.441	0	1	DCAF	
O=C1C[C@H](OCc2cn(Cc3ccccc3)nn2)[C@H]2CO[C@@H]1O2	1911580466	NWOVRUHXXMNPFU-ARFHVFGLSA-N	315.329	0.926	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O	2356286870	ASTQBFTWOJAJRP-IPYPFGDCSA-N	314.426	0.436	0	1	DCAF	
O=c1c2ccccc2ncn1C[C@@H](O)C[C@H]1NCCC[C@@H]1O	3842762	QGNITGLZWOVTKR-GLQYFDAESA-N	303.362	0.260	0	1	DCAF	
NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Cl)c(Cl)c32)N1	100505274	WMIYIBXBFBOKCT-UTCJRWHESA-N	314.132	0.611	0	1	DCAF	in-vitro
C[C@]12CC[C@]3(O)[C@]4(C)COC(=O)[C@]4(C)[C@@](C)(O)[C@]13CC(=O)O2	2356461555	LJBFDOGSIRLQPR-IAODNVIUSA-N	310.346	0.537	0	1	DCAF	
COc1ccnc(N2C[C@@H]3OCC(=O)N(CC4CC4)[C@H]3C2)n1	2356705330	FVXNJBPYCKKSNG-RYUDHWBXSA-N	304.350	0.311	0	1	DCAF	
COc1ccc(C=CC(=O)O[C@@H]2[C@H](O)O[C@H](C)[C@H](O)[C@H]2O)cc1	2356756820	RUVCBEISUXQMPA-ZKVCVTAXSA-N	324.329	0.079	0	1	DCAF	
O=C(NC[C@H](O)CO)[C@@H]1C[C@H](CCc2ccccc2)CCN1	1911571718	RIWLRVXLKONHBY-PMPSAXMXSA-N	306.406	0.457	0	1	DCAF	
COc1ccc(S(=O)(=O)N2C(=O)N[C@H](OC)[C@H]2OC)cc1	73296042	GJXQYUODIZWAQU-GHMZBOCLSA-N	316.335	0.354	0	1	DCAF	
O=C1C[C@H]2[C@H]3C(=O)C[C@H]4OCC[C@@]4(O)[C@H]3O[C@]23CCO[C@@H]3C1	238776745	OLMMLZKKSGZLQH-XZAHSVDGSA-N	308.330	0.001	0	1	DCAF	
N[C@@H](CC[P@](=O)(O)[C@H](O)c1ccc([N+](=O)[O-])s1)C(=O)O	147678329	YEPPHAQTFJVTKS-CDUCUWFYSA-N	324.251	0.720	0	1	DCAF	
CO[C@H]1CO[C@@H](Oc2cccc3c2NC(=O)CC3)[C@@H](O)[C@H]1O	238784893	NSDGUUOFDZEZOW-HJPIBITLSA-N	309.318	0.043	0	1	DCAF	
CC(C)=CCOc1ccc(C[C@@H]2NC(=O)[C@H](CO)NC2=O)cc1	5158826	KRLKPTMEUFJHKD-GJZGRUSLSA-N	318.373	0.550	0	1	DCAF	biogenic,in-vitro
CC(C)Nc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)S1	17988	ZGFIJNDJAMIYRB-VGMNWLOBSA-N	324.410	0.586	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NC2CCNCC2)[C@@H]1O	2356287634	MYPXLHMFEISPOL-YDHLFZDLSA-N	313.442	0.009	0	1	DCAF	
O=c1nc2n(cc1/C=C\Br)[C@H]1C[C@@H](O)[C@@H](CO2)O1	105511905	KQCPLTZMVKCRIV-AHPPMSSZSA-N	315.123	0.650	0	1	DCAF	
CCCCOC(=O)C[C@]1(O)C(=O)O[C@H]1C(=O)OCCCC	34126691	TYDSJOYVIREIOH-SMDDNHRTSA-N	302.323	0.720	0	1	DCAF	endogenous,in-man
N[C@@H](CC[P@](=O)(O)[C@@H](CC(=O)O)C(F)(F)F)C(=O)O	49071508	BKCHYPGHBXGCNX-WHFBIAKZSA-N	307.161	0.464	0	1	DCAF	
C[C@@H]1Cc2cc3c(cc2C1)[n+](=O)nc(NCCN(C)C)n3O	48998382	ULLDUSNVELXMDL-SNVBAGLBSA-N	304.374	0.896	0	1	DCAF	
O=C1C[C@H]2[C@H](CCN2C(=O)c2cc[nH]n2)N1Cc1cccnc1	96081314	IWSOBYFZGIFLJG-KBPBESRZSA-N	311.345	0.820	0	1	DCAF	
CS(=O)(=O)Nc1ccccc1Cc1nc2c(N)ncnc2[nH]1	586949675	XSMQDWMYDCJLBX-UHFFFAOYSA-N	318.362	0.897	0	1	DCAF	
CC(C)[C@H]1CC(=O)N(CN2CCN(c3ncccn3)CC2)C1=O	1772573820	NCORHXJBBKDVNZ-CYBMUJFWSA-N	317.393	0.587	0	1	DCAF	
NCCCCCC(=O)N1CCC[C@H](C(=O)NCCC(=O)O)C1	13602890	DWUDTTQIPXVNRZ-LBPRGKRZSA-N	313.398	0.335	0	1	DCAF	
N[C@H](Cc1c(OCc2ccccc2)noc1C(=O)O)C(=O)O	13835701	HPYZKSSOZWJEFB-SNVBAGLBSA-N	306.274	0.906	0	1	DCAF	
O=C(CCCS(=O)(=O)c1ccccc1)N[C@@H]1CCOC1=O	1857616901	IMWIYQHJNAXHKW-GFCCVEGCSA-N	311.359	0.672	0	1	DCAF	
Cc1cc(=O)n(CC(=O)N2CCOCC2)c2c1c(C)nn2C	6916239	MKROFZPWNVBUFC-UHFFFAOYSA-N	304.350	0.211	0	1	DCAF	
Cn1c(=O)c2nn(-c3ccc(Cl)cc3N)nc2n(C)c1=O	12405681	ZLNWLWXOZAQKAC-UHFFFAOYSA-N	306.713	0.054	0	1	DCAF	
CC1(C)[C@H]2CC[C@]1(C)[C@@H](NC(=O)COCCOCC(N)=O)C2	17221086	IRNKFZWRARRMNB-MQIPJXDCSA-N	312.410	0.836	0	1	DCAF	
C[n+]1ccn(CC[C@@H](O)c2ccc(NS(C)(=O)=O)cc2)c1	27760071	GWGDWEXHVBAHNM-CQSZACIVSA-N	310.399	0.808	0	1	DCAF	
N[C@@H]1CCN(c2nc3[nH]cc(C(=O)O)c(=O)c3c(O)c2F)C1	28521922	XAWJDIYBTYGUKW-RXMQYKEDSA-N	308.269	0.003	0	1	DCAF	
CCNc1nc(NC[C@@H](O)CO)nc2cc(OC)c(OC)cc12	82137884	MKJPRFLMKQRSKC-SECBINFHSA-N	322.365	0.844	0	1	DCAF	
NS(=O)(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F	95588162	WLSLHJBYMHTPIA-UHFFFAOYSA-N	314.260	0.727	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2cc(-n3cccn3)c(F)cc2[nH]1	586885833	DJOCEKLZCQYWIX-WDEREUQCSA-N	306.253	0.367	0	1	DCAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccnc(N)c2[nH]1	586936762	AIYXGFZTRSCKPU-ZETCQYMHSA-N	321.366	0.313	0	1	DCAF	
COCCNC(=O)Nc1cc2[nH]nc(N3CC(OC)C3)c2cn1	1772585756	RFMPOSLBPGJVNK-UHFFFAOYSA-N	320.353	0.561	0	1	DCAF	
O=C1[C@@H]2NCC[C@@H]3[C@H]2[C@@H](N[C@@H]2CCCC[C@H]32)[C@H]2[C@@H](O)CCN[C@@H]12	2356338495	YTANCQCPVRTOFW-YOYJWBARSA-N	319.449	0.033	0	1	DCAF	
CO[C@@H]1C=C2[C@H](O)CN3Cc4cc5c(cc4[C@H]([C@H]1O)[C@H]23)OCO5	2356470585	GPNGHAHASCWLMV-AXMLXZGRSA-N	317.341	0.374	0	1	DCAF	
C[C@@H](NS(C)(=O)=O)[C@H](c1cccs1)N1CCN(C)CC1	22458720	NRNJUMUIHULYBM-DGCLKSJQSA-N	317.480	0.974	0	3	DCAF	
C[C@H]1Cn2cnc(C(=O)NCC(=O)OC(C)(C)C)c2C(=O)N1	61922132	OQIXOAAXUPIBIR-QMMMGPOBSA-N	308.338	0.087	0	3	DCAF	
Nc1ncnc2c1ncn2C[C@@H](O)C(=O)OCc1ccco1	26722495	XUCHBDRFEGIJSA-SECBINFHSA-N	303.278	0.106	0	1	DCAF	
CC[n+]1ccn(C[C@@H](O)c2ccc(NS(C)(=O)=O)cc2)c1	27765278	AUCWAOAFNOHAPV-CQSZACIVSA-N	310.399	0.901	0	1	DCAF	
CS(=O)(=O)Nn1c(=O)[nH]c2cc(C(F)(F)F)ccc2c1=O	71334354	XFZGWJTUPYLLFO-UHFFFAOYSA-N	323.252	0.212	0	1	DCAF	
CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21	169290129	JBXKKQCMTGLAJF-UHFFFAOYSA-N	321.308	0.849	0	1	DCAF	
CN1C[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)CCN2C1=O	2356316714	JOSVVPIQEQFHOM-CYBMUJFWSA-N	323.418	0.642	0	1	DCAF	
COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)C=C(C)[C@@H]1O	2356835703	KUJBLJJMQFYQIR-GOEBONIOSA-N	318.281	0.637	0	1	DCAF	
CC(C)=CCC[C@@H](C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15120816	BGAILLKFXBSPRD-GTDBDLECSA-N	318.410	0.576	0	1	DCAF	endogenous,in-man
O[C@@H]1[C@@H](/C=C/F)O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@@H]1O	28572026	RPTSPTQGINFZJQ-ZLCKXLNDSA-N	321.312	0.503	0	1	DCAF	
NCCCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1	39004719	VISMUAYQCWUQKC-UHFFFAOYSA-N	314.392	0.621	0	1	DCAF	
CCCCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O	169340166	JCKACQGPWCJNSL-IDTAVKCVSA-N	307.354	0.608	0	1	DCAF	
CCSC[C@@H]1CN(Cc2c[nH]c3c2NC=N[C@H]3N)C[C@H]1O	253637826	DVAIYDBZIQUZHO-MISXGVKJSA-N	309.439	0.972	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc(Br)ncc2[nH]1	586942612	NUQCUFXXCKJUGG-UHFFFAOYSA-N	320.172	0.274	0	1	DCAF	
C[n+]1ccn(CCC(=O)c2ccc(NS(C)(=O)=O)cc2)c1	27765294	PAVHMPAHFOHFSW-UHFFFAOYSA-O	308.383	0.957	0	1	DCAF	
CC(C)=CCC[C@H](C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34256149	BGAILLKFXBSPRD-KPRKPIBOSA-N	318.410	0.576	0	1	DCAF	in-man
O=C([C@@H]1N[C@@H]2c3cccc(=O)n3C[C@@H]2[C@H]1CO)N1CCCCC1	95871759	WSOJMBLIKIJJBS-AVRGHOLYSA-N	317.389	0.112	0	1	DCAF	
O=c1[nH]cnc2c(CNCCCCP(=O)(O)O)c[nH]c12	96282368	BTWPZBBIHUWEPA-UHFFFAOYSA-N	300.255	0.299	0	1	DCAF	
Nc1ncc(-c2csc(NC(=O)C[C@H]3COCCN3)n2)cn1	299841729	CZZFWAQYXOJHLA-VIFPVBQESA-N	320.378	0.499	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2cc(Br)ncc2[nH]1	586922239	KPBDFWRPPSOHAT-BYPYZUCNSA-N	321.071	0.898	0	1	DCAF	
NC(=O)COc1ccc(-c2ccc3c(O)nc(O)nc3n2)cc1	587553110	FNYHYBYYYGDVAO-UHFFFAOYSA-N	312.285	0.967	0	1	DCAF	
[CH2][C@@H](CNC(=O)c1ccccc1OCC(=O)O)OCCOC	1549603206	KKWCWIOLGXFHAG-NSHDSACASA-N	310.326	0.745	0	1	DCAF	
COC(=O)c1cn(NC(=O)c2cnccn2)c(=O)c2ccccc12	213025	LFTJAKPWMYCYTQ-UHFFFAOYSA-N	324.296	0.962	0	3	DCAF	
COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC1CC1	95879304	MPSJCBIUDPIOAR-AVRGHOLYSA-N	318.373	0.395	0	3	DCAF	
CC(=O)O[C@@H]1CC[C@@H](OC(C)=O)c2c1[n+]([O-])c(C)c(C)[n+]2[O-]	275156	QEEXHRMUJIKBIG-VXGBXAGGSA-N	310.306	0.572	0	1	DCAF	
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@H]1CC[C@H](O)[C@@H]3O	900828	YDHBKYCFICHVSW-SCTFDZSOSA-N	319.357	0.765	0	1	DCAF	
O[C@H]1[C@H](n2ccnc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccncc1F	2356297406	TYHDEJUBDNANLI-FQKPHLNHSA-N	320.324	0.233	0	1	DCAF	
CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(N)=O	34348796	MIBKYCHGORAHFL-HUUCEWRRSA-N	319.405	0.750	0	1	DCAF	
Cn1c(=O)c2cc3c(nc2n(C)c1=O)-c1cnccc1NC(=O)C3	45365838	PQTGBRHHAQAHFT-UHFFFAOYSA-N	323.312	0.189	0	1	DCAF	
C[C@@H](O)C[C@H]1[C@@H](OC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O	49068233	PJDNUTKOHPACDR-NUPQKNFTSA-N	304.383	0.162	0	1	DCAF	
COC1=N[C@@](OC)(C(C)C)C(=O)N[C@@]1(O)[C@H](O)c1ccccc1	40892119	GOQWKAOJTXJMMW-DAXOMENPSA-N	322.361	0.582	0	1	DCAF	
O=c1[nH]c(=S)n(C2CC2)c(O)c1/C=N/CCN1CCOCC1	5829734	FDLACSKVVLCOQK-OQLLNIDSSA-N	324.406	0.697	0	1	DCAF	
CCOC(=O)[C@@]1(CC)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	169355449	FNQXFFKVMKUUJD-QHSOUUPTSA-N	320.345	0.867	0	1	DCAF	
COCCCNc1nc2nonc2nc1N1CC[C@@H](N(C)C)C1	12192417	KFHGZHVTUVFWNO-SNVBAGLBSA-N	321.385	0.602	0	1	DCAF	
O=C(O)c1cn(Cc2nnn[nH]2)nc1OCc1ccccc1	26187233	WGMNPEAWSROALU-UHFFFAOYSA-N	300.278	0.722	0	1	DCAF	
COC(=O)N1CC[C@@]1(Cc1ccccc1)C(=O)N[C@@H](C)C(N)=O	28475321	NSCBPMOBROYTEG-MEDUHNTESA-N	319.361	0.430	0	1	DCAF	
CC(=O)Oc1ccc(-c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1	89454921	TYEBBMLQZCIQPP-UHFFFAOYSA-N	314.301	0.553	0	1	DCAF	
C[N+]1=CCC2=C[C@H](O)[C@H]3OC(=O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5	96909155	QZFKCEDTWAYYHD-DANNLKNASA-N	314.317	0.824	0	1	DCAF	
COc1ccccc1Sc1c(C)c(=O)[nH]c(=O)n1OCCO	98085779	HJZRDPVZUQKDLJ-UHFFFAOYSA-N	324.358	0.426	0	1	DCAF	
Nc1cc(C(=O)O)ccc1Cc1nc2c(O)nc(O)nc2[nH]1	587249376	KCGMPOREELRQTK-UHFFFAOYSA-N	301.262	0.635	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2cnc[nH]2)[C@H]1O)c1ccccc1	2356287622	MRXYSCGXEMPLAQ-SOUVJXGZSA-N	316.361	0.058	0	1	DCAF	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@H]3N)cc1	2356834632	KDHCNAUKUZMTOW-AAVRWANBSA-N	306.318	0.931	0	1	DCAF	
COC(=O)[C@](C)(Cc1ccc2c(c1)nnn2C(C)=O)NC(C)=O	1639336	YHSGHWDLEUMGQT-HNNXBMFYSA-N	318.333	0.702	0	1	DCAF	
CN(C(=O)c1ccccc1)[C@@H]1[C@H](O)CO[C@@H]2OC(C)(C)O[C@@H]21	13349627	GLRGJBBSHVWJHU-RGCMKSIDSA-N	307.346	0.996	0	1	DCAF	biogenic
O=C(O)C[C@H]1OC(=O)C=C1[C@H]1Oc2cc(O)cc(O)c2C[C@H]1O	14829519	KUJDOUXXVFFHCT-IXPVHAAZSA-N	322.269	0.089	0	1	DCAF	
NS(=O)(=O)c1ccc(CCc2nc3cnncc3[nH]2)cc1	586930349	QQBSZHLCTFRTRV-UHFFFAOYSA-N	303.347	0.786	0	1	DCAF	
COc1cncc(N)c1-c1nc2c(S(N)(=O)=O)cccc2[nH]1	587253475	AAMLPOSEODJTRX-UHFFFAOYSA-N	319.346	0.863	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)N(C)CC[C@]12NCCc1ccc(O)cc12	963354346	WJHUZVSNKHDZHS-WMLDXEAASA-N	318.373	0.775	0	1	DCAF	
CC(=O)N1CCOC[C@@H](Oc2ccc(S(C)(=O)=O)cc2)C1	2356319762	DSVXQAUQFJXTOB-ZDUSSCGKSA-N	313.375	0.716	0	1	DCAF	
CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@]12C)[C@@H](C)O	2356461042	SQOFOICCLANSLR-SHPPOPEUSA-N	313.394	0.063	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2nccs2)[C@H]1O	2356536192	QWGXWYLEJIBKBS-LPUQOGTASA-N	322.390	0.464	0	1	DCAF	
COC(=O)[C@@H]1[C@H](O)C(C)=CO[C@@H]2Oc3cccc(O)c3C(=O)[C@@H]12	2356720565	CVSKSSNNXWXUSO-VPWBDBDCSA-N	320.297	0.994	0	1	DCAF	
CCO[P@](=O)(O)c1ccc([C@@](C)(N)C(=O)O)cc1OC	27865036	QGNMSOGJICOBBZ-GFCCVEGCSA-N	303.251	0.801	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2c(F)cnc(Br)c2[nH]1	586894164	YJRMQPZNNBHGAX-RITPCOANSA-N	320.074	0.338	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc(Cl)c(Cl)nc2[nH]1	586942491	LRMVSRNSVUAUNR-UHFFFAOYSA-N	310.166	0.819	0	1	DCAF	
Cc1cc2c(cc1O)[C@]1(CC(=O)NC[C@H]1C)N[C@H](C(=O)O)C2	963509401	MWKKDWMMFXDXFX-RCAYSMOQSA-N	304.346	0.651	0	1	DCAF	
CCCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(CC(C)C)C2)C1=O	2356437260	MOSWQGJNEBOYTD-KBPBESRZSA-N	323.437	0.301	0	1	DCAF	
CCCCCC[C@]1(C)O[C@@H]2[C@@](O)(C(=O)N[C@]2(O)C(C)C)C1=O	2356747499	ZTFGMRBFFSNYSL-BVUBDWEXSA-N	313.394	0.889	0	1	DCAF	
COCCN1C(=O)[C@H]2C[C@@H](CN2C2COC2)Oc2ccccc21	2356314001	VFSYAVDWUPHPGV-DZGCQCFKSA-N	318.373	0.900	0	1	DCAF	
CCCCCC(=O)OCCCOn1cnc2c(=O)[nH]c(N)nc21	29569361	RYOWDYGUCWBPMC-UHFFFAOYSA-N	323.353	0.644	0	1	DCAF	
COc1ccc(C=CC(=O)O[C@H]2[C@H](O)[C@H](O)O[C@@H](C)[C@H]2O)cc1	2356422456	DAEQWCVOWRLLNI-YCZXMDSKSA-N	324.329	0.079	0	1	DCAF	
COCC(=O)NC[C@H]1[C@@H](c2ccccc2)[C@@H](CO)N1C(C)=O	95895477	PFGJEKXKDGQORB-SQWLQELKSA-N	306.362	0.124	0	1	DCAF	
C[C@@H]1[C@H](C(=O)N(C)C)S[C@@H]2N[C@H](c3ccccn3)NC(=O)[C@H]21	618012883	BUGLYVBWBQCWKS-RKIOXZFVSA-N	320.418	0.582	0	1	DCAF	
COc1cc(CNC(N)=O)ccc1OC[C@H](O)CNC(C)C	169336707	WASDKWTYNZIMLZ-GFCCVEGCSA-N	311.382	0.601	0	1	DCAF	
CC(=O)c1ccc([C@H](O)[P@](=O)(O)CC[C@H](N)C(=O)O)cc1	1772602541	KYPYKSDOBOFBLO-WCQYABFASA-N	315.262	0.953	0	1	DCAF	
CCOC(=O)[C@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21	12496108	PVFHPTHINWHKPS-MEQWQQMJSA-N	320.345	0.867	0	1	DCAF	
CO[C@H]1CC(=O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@@H](C)O1	2356415491	MSPRUHVHCMWMJI-DZRLGDFYSA-N	304.339	0.233	0	1	DCAF	
O=C(O)COc1cc(C(=O)O)cc([C@@H](O)P(=O)(O)O)c1	26579169	WDQRRWHPWJANQS-JTQLQIEISA-N	306.163	0.017	0	1	DCAF	
CN1CCc2c(Br)cc3[nH]c(=O)c(=O)[nH]c3c2C1	27205522	OXFLLGUAOMHXPN-UHFFFAOYSA-N	310.151	0.967	0	1	DCAF	
Cc1cc(=O)c2c(O)cc3c(c2o1)[C@@H]1CCNC(=O)[C@H]1[C@@H](O)O3	14692643	FMSDYYNCMGQCLN-CBNFQMKESA-N	317.297	0.738	0	1	DCAF	biogenic
CCOCCOCCOCCOCCNC1CCNCC1	40974515	YECVYIRWDQKRAQ-UHFFFAOYSA-N	304.431	0.414	0	1	DCAF	
N[C@H]1C[C@@H](N)[C@H](O)C[C@H]1C(=O)Nc1ccc(-n2ccnc2)cc1	40698636	SQXVFNQOLNKGTI-LXTVHRRPSA-N	315.377	0.236	0	1	DCAF	
COCC(=O)NC[C@@H]1[C@@H](c2ccccc2)[C@H](CO)N1C(C)=O	95895478	PFGJEKXKDGQORB-IJEWVQPXSA-N	306.362	0.124	0	1	DCAF	
Nc1nccnc1C(=O)Nc1cnccc1N1CCC[C@H](N)C1	95920930	PKUDLMDWOHMCHC-JTQLQIEISA-N	313.365	0.634	0	1	DCAF	in-vitro
COc1cc([C@@](C)(O)c2cnc(N)nc2N)cc(OC)c1OC	27887807	IUOBEQAECXKQPZ-OAHLLOKOSA-N	320.349	0.923	0	1	DCAF	
COC1=N[C@](OC)(C(C)C)C(=O)N[C@]1(O)[C@@H](O)c1ccccc1	14721643	GOQWKAOJTXJMMW-RCBQFDQVSA-N	322.361	0.582	0	1	DCAF	biogenic
N[C@@H](Cc1ccccc1)C1=CS(=O)(=O)CCS1(=O)=O	1772642270	DZZLWUIPTILNOX-NSHDSACASA-N	301.389	0.241	0	1	DCAF	
CC(C)NC(=O)NC[C@@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O	2356287461	JIKSJLYHPWXEMF-RDBSUJKOSA-N	308.382	0.007	0	1	DCAF	
CCCC(=O)OC[C@@H](CO)CCn1cnc2cnc(N)nc21	29462121	QEZADPNDXHRANM-SNVBAGLBSA-N	307.354	0.750	0	1	DCAF	
CC(C)(C)CC(=O)N[C@H](Cn1cc(F)c(O)nc1=O)C(=O)O	2356490902	YXMHUJAVECKPBI-MRVPVSSYSA-N	315.301	0.094	0	1	DCAF	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(O)nncc3[nH]2)c1	586936490	PHTQWEQQFSATIR-UHFFFAOYSA-N	322.350	0.740	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc(C(F)(F)F)ncc2[nH]1	586942695	OZRLWGFIJZPGAO-UHFFFAOYSA-N	309.273	0.531	0	1	DCAF	
CC1CCC(NS(=O)(=O)Cc2nc3c[nH]c(=N)[nH]c-3n2)CC1	586952795	LWJULHSSCDHDAK-UHFFFAOYSA-N	324.410	0.715	0	1	DCAF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@]3(O)[C@H]1C5	169339293	UQCNKQCJZOAFTQ-ZFVVBOAOSA-N	301.342	0.745	0	1	DCAF	in-vitro
O=C1C[C@H]2c3ccccc3[C@@H]1[C@H]1C(=O)N(c3nc[nH]n3)C(=O)[C@H]21	5379433	PBKAZFMLMDKALA-FTYKPCCVSA-N	308.297	0.764	0	1	DCAF	
CN1C(=O)c2cc(Br)ccc2[C@@]12CC(=O)NC2=O	13651399	SDUMOIZBVWNWJT-GFCCVEGCSA-N	309.119	0.777	0	1	DCAF	
O=C1C=CC2(C=C1)c1cc(O)c(O)cc1[C@H](O)[C@@H]1OC[C@@H](O)[C@@H]12	14857637	OUVOMGWEXGEQMR-FXUDXRNXSA-N	316.309	0.454	0	1	DCAF	biogenic
CCCCC(=O)O[C@@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	26941379	YMYBJIACIPDUHX-BQSNPHCVSA-N	304.339	0.318	0	1	DCAF	
Cc1ccc(S(=O)(=O)Nc2cc(N)nc(CCN)n2)cc1	43076409	QIADICGGGDPDLG-UHFFFAOYSA-N	307.379	0.669	0	1	DCAF	
CC(=O)N[C@H]1CCN(c2cc(C3CCNCC3)nc(C)n2)C1	67726936	UBSPIXNEQXSUIS-AWEZNQCLSA-N	303.410	0.967	0	1	DCAF	
Cn1c(O[C@@H]2C[C@@H]3CC[C@H](C2)N3)nc(-c2ccncn2)cc1=O	149418582	ZLPJIFUXOYTFGH-GDNZZTSVSA-N	313.361	0.899	0	1	DCAF	
Cc1cc(=O)c2c(O)cc3c(c2o1)C(=O)[C@H]1[C@H](CCN[C@@H]1O)O3	238781091	XGVNCYYOVHYTII-LQBHMHGISA-N	317.297	0.679	0	1	DCAF	
OC[C@@H](O)[C@H](O)c1nc2c(F)cnc(Br)c2[nH]1	586888764	JLSDJTXWZCMTEX-FBCQKBJTSA-N	306.091	0.246	0	1	DCAF	
Cc1cc2c(cc1O)[C@]1(CCN3CCO[C@H]1C3)N[C@H](C(=O)O)C2	963548903	HYOKOFYKBTWNPH-QRTARXTBSA-N	318.373	0.599	0	1	DCAF	
CO[C@@H]1CO[C@@H]2[C@H](NS(=O)(=O)c3cccs3)CO[C@@H]12	2356850929	QCAQPXUDQWVCGP-OYBPUVFXSA-N	305.377	0.208	0	1	DCAF	
CCS(=O)(=O)Nn1c(=O)[nH]c2cc(Cl)ccc2c1=O	71341227	OLPJPSHGBXQZMD-UHFFFAOYSA-N	303.727	0.236	0	1	DCAF	
COC(=O)[C@@H](Cc1ccccc1)N1C[C@@H](CO)O[C@H](OC)C1	72142337	UUJXYYVBGKIOGU-ZNMIVQPWSA-N	309.362	0.436	0	1	DCAF	
CC(=O)O[C@]1(C)C(=O)O[C@H]2[C@@H]3C(C)=CC[C@@H]3[C@@](C)(O)C[C@H](O)[C@H]21	238751679	OSYVGGQYMXVRNL-JZNWJQQLSA-N	324.373	0.948	0	1	DCAF	
CC(C)(C)CC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@H]2OC(C)(C)O[C@@H]21	253636659	NWZIMBCJMGLFCD-GIVNFFOOSA-N	318.366	0.564	0	1	DCAF	
Cc1c(O)ccc2c1[C@H](c1cc(O)ncn1)N[C@H](C(=O)O)C2	963487785	DINUDRIRTNNHQD-HZMBPMFUSA-N	301.302	0.885	0	1	DCAF	
O=C1N=C(N2CCC[C@@H](CO)C2)N/C1=C\c1ccc(O)cc1	6511934	QATKHRHCBVOOIM-UGMNDJHYSA-N	301.346	0.923	0	1	DCAF	
O=C(N[C@@H]1COCC(=O)N(C2CC2)C1=O)OCc1ccccc1	29045485	LMFNMARFMXAXOC-CYBMUJFWSA-N	318.329	0.829	0	1	DCAF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3ccccn3)[C@@H]2O)c1	2356593316	GZBKNWRNMKTQLE-YXMSTPNBSA-N	316.361	0.402	0	1	DCAF	
COC(=O)Cn1c(=O)c(NCCC(C)C)c2n(c1=O)CCN2	82204653	JVIZINYQQUJLNM-UHFFFAOYSA-N	310.354	0.067	0	1	DCAF	
O=C(O)CC[C@H]1O[C@@H](CCC(=O)O)O[C@@H](CCC(=O)O)O1	238749955	VFXVQGGQHYNKFB-AQHSTMNCSA-N	306.267	0.623	0	1	DCAF	
N#CC[C@]1(O)C=C(Br)C(=O)[C@@H](Br)[C@H]1O	13450144	WHLPZHXHZAAZBP-NJUXHZRNSA-N	324.956	0.617	0	1	DCAF	biogenic
CCOC(=O)c1cn[nH]c1NC(=O)[C@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2	71332801	LNDDPQQQGMRVJK-UTINFBMNSA-N	323.305	0.403	0	1	DCAF	
CN1CCN(c2nc(N)nc(-c3ccc(N(C)C)cc3)n2)CC1	169349143	DCQRUGBVMMTFOE-UHFFFAOYSA-N	313.409	0.939	0	1	DCAF	
Cc1ncc(C)n2nc(CCc3nc(N(C)C)nn3C)nc12	210633279	BFDQAGATVMGMEU-UHFFFAOYSA-N	300.370	0.721	0	1	DCAF	
NC(=O)CN1CCC[C@](CCCc2ccccn2)(C(N)=O)C1	299850775	NPGCOQLZGIPXBF-INIZCTEOSA-N	304.394	0.457	0	1	DCAF	
CS(=O)(=O)N1CCC[C@H]([C@H]2NNC(=O)N2c2ccccc2)C1	618016447	KTHAPLONLPVGAX-AAEUAGOBSA-N	324.406	0.719	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)ccc12	29412462	AGHFZUQUJSGFNJ-KSYCFECVSA-N	322.313	0.173	0	1	DCAF	
CC1(C)C=Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2O1	40896657	ZDTLTCGJNPLIIV-KBUPBQIOSA-N	308.330	0.689	0	1	DCAF	
CS(=O)(=O)c1ccc(-c2nc3c(c(=O)[nH]2)COCC3)cc1	96283583	OJRLUQCPXMEYOI-UHFFFAOYSA-N	306.343	0.913	0	1	DCAF	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)=C(O)O	100388467	VCSFIWQVMPSYEW-JTQLQIEISA-N	319.317	0.914	0	1	DCAF	endogenous,in-vitro
O=C1CN2C(=NN1)COc1ccc(NC[C@@H]3CCNC3)cc12	299832625	JZSOEZZLRQUPKB-SNVBAGLBSA-N	301.350	0.350	0	1	DCAF	
COc1ccc(C2=NN(CC(N)=O)C(=O)CCC2)cc1OC	1772599121	ADADMYVBLRGGDV-UHFFFAOYSA-N	305.334	0.906	0	1	DCAF	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356506252	GZSDZJZIZBGBON-KTPSRHJKSA-N	318.410	0.264	0	1	DCAF	
C[C@@H]1O[C@H](OCCCCCC[C@H](O)CC(=O)O)[C@@H](O)C[C@@H]1O	2356668847	DGLIIKDKPYKHDK-CXOVXGEYSA-N	320.382	0.646	0	1	DCAF	
O=S1(=O)c2ccc(N3CC[C@H](O)C3)cc2O[C@@H]2CCN1C2	96019195	JCGFYEKBRQPQII-NWDGAFQWSA-N	310.375	0.413	0	3	DCAF	
CN1[C@H]2C[C@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2	3871565	WTQYWNWRJNXDEG-RFBLXINOSA-N	305.374	0.902	0	1	DCAF	biogenic,in-vitro
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)CC(=O)O	3874327	KBIWEWPGBHKYML-RYUDHWBXSA-N	316.398	0.515	0	1	DCAF	in-vivo
CS(=O)(=O)Oc1ccc(S(=O)(=O)C[C@@H]2CS2)cc1	66103112	LWHDLJDNHJFUSI-VIFPVBQESA-N	308.402	0.914	0	1	DCAF	
NCCCCC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)=C(O)O	69488328	JDUZNGBLRPFCNZ-LBPRGKRZSA-N	309.366	0.792	0	1	DCAF	endogenous,in-vitro
CCc1nc(C(=O)N(C)CC(=O)N2CCCNCC2)cs1	82073930	ZCQCDKQEBBAYGG-UHFFFAOYSA-N	310.423	0.599	0	1	DCAF	
Cc1cc(C)c2c(=O)n(CC(=O)N3CCN(C)CC3)sc2n1	96910911	KKQAWNXJWFUASZ-UHFFFAOYSA-N	320.418	0.849	0	1	DCAF	
N=C(N)NCCC[C@H](N)C(=O)Nc1cnc2ccccc2c1	103239272	NNLXPVRUGCWFGM-LBPRGKRZSA-N	300.366	0.764	0	1	DCAF	
COc1cc2c3c(c1)O[C@]1(C=C(CN)N(C)CC1=O)[C@@H](C2)C3=O	587435654	HPRZTIQLPWKYAT-YVEFUNNKSA-N	314.341	0.539	0	1	DCAF	
CSCCNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C	618014337	UAEFKPYWAXMJJK-COPLHBTASA-N	322.434	0.674	0	1	DCAF	
CON1C(=O)[C@](Cc2ccccc2)(SC)NC(=O)[C@H]1CO	2356760707	GNOQZCSJQCAMIX-RISCZKNCSA-N	310.375	0.169	0	1	DCAF	
COCCN1C[C@@H]2CN(Cc3ccc(OC)nc3)CCN2C1=O	2356299889	IKOWOOTYLDKMPI-AWEZNQCLSA-N	320.393	0.658	0	1	DCAF	
C1=CC(c2noc([C@@H]3CCCN3)n2)=CN[C]1N1CCOCC1	2356856400	YELSMCLWCOIITK-LBPRGKRZSA-N	302.358	0.816	0	1	DCAF	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCC1CC1	618014373	XMEGTWFALXHXQW-NVBFEUDRSA-N	302.378	0.721	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@H]([C@H](O)COP(=O)(O)O)O2	587408455	NAKYYIPTNCIMHM-GHMZBOCLSA-N	317.234	0.381	0	1	DCAF	
Cc1nn(C)c2c1C(c1ccccc1F)=N[C@@H](O)C(=O)N2C	169335574	AYIJKPYIJVYHIA-ZDUSSCGKSA-N	302.309	1.000	0	1	DCAF	
O=C1C[C@]2(O)C=C(Br)C(=O)[C@H](Br)[C@H]2N1	13384248	VVZJKQLWAKOCHC-UIISKDMLSA-N	324.956	0.231	0	1	DCAF	biogenic
CS[C@H]1NC(=O)[C@](Cc2ccc(O)cc2)(SC)NC1=O	14443953	ALVTZOKFXMRGEB-YPMHNXCESA-N	312.416	0.929	0	1	DCAF	biogenic
Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@@H](O)[C@@H](CO)S3)c2n1	27620271	NOZHCNBZSZHKPW-HLTSFMKQSA-N	322.394	0.340	0	1	DCAF	
CC[C@H](C)c1cn([C@@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	27873623	XHYDFBYSTTYMHM-IANFPDNMSA-N	300.380	0.407	0	1	DCAF	
O[C@@H](c1nc2ccc(-n3cnnn3)cc2[nH]1)C1CCOCC1	586915072	ACLCDEOWYDQNHH-CYBMUJFWSA-N	300.322	0.999	0	1	DCAF	
CCOC(=O)C[C@]1(NC=O)C(=O)N(C(C)=O)c2ccccc21	1911572949	HWDRSZMQGBEBNO-OAHLLOKOSA-N	304.302	0.474	0	1	DCAF	
CNCC(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1	13800538	UDEGAALAQOUSOF-UHFFFAOYSA-N	300.365	0.102	0	1	DCAF	
CSc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)S1	27620604	PVXQEQVQKCRAHL-QYNIQEEDSA-N	313.408	0.488	0	1	DCAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCC1CC1	95906206	NHFWYUZGQBBGNT-RRFJBIMHSA-N	322.405	0.504	0	1	DCAF	
Cc1cccc(OCC2(CNC(=O)C3CC3)C[C@H](O)[C@@H](O)C2)n1	2356301685	WEQGWKMAQRZTTR-KBPBESRZSA-N	320.389	0.797	0	1	DCAF	
CC(C)[C@@H]1NC(=O)[C@@H]2[C@H](NC(=O)c3ccccc3)CCN2C1=O	2356322640	VDVXHMRDEHSNCZ-RDBSUJKOSA-N	315.373	0.540	0	1	DCAF	
COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31[C@@H](O)CN(C)C2	4102383	YLFKDWVECRVHGB-MJFSBKNWSA-N	303.358	0.821	0	1	DCAF	
NC(=O)[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1	28825352	WXYYFVRFZOIINO-GFCCVEGCSA-N	309.297	0.473	0	1	DCAF	
Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)NC(C)C)[C@H]2O)cc1	2356468560	IAZCPULTWSXSJM-PMPSAXMXSA-N	321.421	0.921	0	1	DCAF	
O=C(O)c1cc(OP(=O)(O)O)cc(OP(=O)(O)O)c1	26575964	WDNBKZWOKLPFBK-UHFFFAOYSA-N	314.079	0.328	0	1	DCAF	
O=C(N[C@@H]1[C@H](c2cncnc2)C[C@@H](O)[C@@H]1O)c1ccc(F)cc1	2356613253	FFFBGEYCHKIOJA-YJNKXOJESA-N	317.320	0.623	0	1	DCAF	
CCC=CCC(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O	2356643366	QRLCJUNAKLMRGP-SCVCMEIPSA-N	312.391	0.974	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1C=C(C(=O)O)C[C@@H](O)[C@@H]1O	2356655778	LKLFKFQUYFROPV-NFAWXSAZSA-N	320.297	0.454	0	1	DCAF	
CC(=O)O[C@@H]1CC(C)=C2C[C@H](O)[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@H](C)[C@H]12	2356701083	TXHCRRBMSROPJF-KRQDYQEMSA-N	324.373	0.948	0	1	DCAF	
C[C@@H]1N=C2NC(Nc3cc(F)c(O)c(F)c3)=NC=C2NC1=O	1911578258	GWSPDGSBGFTWKF-YFKPBYRVSA-N	307.260	0.800	0	1	DCAF	
C/N=C(\NC)S[C@H]1CC(=O)N(c2cccc(C(=O)O)c2)C1=O	200506772	UQHILZYUERPLEP-JTQLQIEISA-N	321.358	0.955	0	1	DCAF	
CCO[P@](=O)(O)CCOCn1cnc2c(N)ncnc21	27524184	XCTQUVCALUNESE-UHFFFAOYSA-N	301.243	0.605	0	1	DCAF	
CN(C)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	27524231	DMAVKLVAJOVWPA-UHFFFAOYSA-N	313.335	0.081	0	1	DCAF	
O=c1ccc(N2CCNCC2)nn1CCOc1ccccc1	45254820	AUGORKAZFBKKEK-UHFFFAOYSA-N	300.362	0.732	0	1	DCAF	
COC(=O)C1=NN=C(C(=O)OC)[C@]2(C)c3ccccc3N[C@H]12	72103972	SMZNYZXQVZHKFU-IAQYHMDHSA-N	301.302	0.895	0	1	DCAF	
CCCCC[S@@](=O)CC(P(=O)(O)O)P(=O)(O)O	95583010	QLKKAHMPXXNXEX-KRWDZBQOSA-N	308.229	0.607	0	1	DCAF	
Cc1cncc2cccc(S(=O)(=O)N[C@H]3CN[C@H](CN)C3)c12	95755423	JOQHACLAFAXIBC-QWHCGFSZSA-N	320.418	0.511	0	1	DCAF	
Cn1cc([C@@H](NC(=O)CCN2CCCCO2)C2CC(O)C2)cn1	230490832	HKQONBIQRBWVQD-PXCJXSSVSA-N	322.409	0.766	0	1	DCAF	
CON1C(=O)[C@@](Cc2ccccc2)(SC)NC(=O)[C@H]1CO	238743888	GNOQZCSJQCAMIX-BXUZGUMPSA-N	310.375	0.169	0	1	DCAF	
COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](C)O[C@H](O)[C@@H]2O)cc1	238755442	DAEQWCVOWRLLNI-SZYKTOHNSA-N	324.329	0.079	0	1	DCAF	
COC[C@H](C)NC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@@H]1C	618013395	XEFDGMMVWCVFGC-OXIQGZBJSA-N	320.393	0.346	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@H]1O)c1ccccc1	2356762881	ZXLNCORCMNYVQR-KCQAQPDRSA-N	316.361	0.058	0	1	DCAF	
CN1CCN(Cc2ccc3[nH]cc(CCN)c3c2)S1(=O)=O	16311	FLHNKTVKQJBVRT-UHFFFAOYSA-N	308.407	0.661	0	1	DCAF	
N[C@@H](Cc1c(OCc2ccccc2)noc1C(=O)O)C(=O)O	13835700	HPYZKSSOZWJEFB-JTQLQIEISA-N	306.274	0.906	0	1	DCAF	
CN(C)C(=O)COc1cccc(N2C(N)=NC(N)=NC2(C)C)c1	16954541	FBUZWTXDOWBIJI-UHFFFAOYSA-N	318.381	0.339	0	1	DCAF	
C[C@@H]1CNc2c(NCC3CCCCC3)c(=O)n(CCN)c(=O)n21	82211872	XXELBMGYQDWSIR-LLVKDONJSA-N	321.425	0.947	0	1	DCAF	
CCOC(=O)Cc1nnn(C23C[C@@H]4C[C@H](CC(N)(C4)C2)C3)n1	101951550	LDXPHIJAALCXBP-ASNHAOSHSA-N	305.382	0.785	0	1	DCAF	
COc1cc(O)c2c(c1O)[C@H](O)[C@@H]1C[C@](C)(O)OC[C@@H]1C2=O	238749673	UHLYLCLJRKLDOP-UWTYKGBHSA-N	310.302	0.697	0	1	DCAF	
Nc1ncccc1Cc1nc2ccc(S(N)(=O)=O)cc2[nH]1	587254365	RWGADUUGXTVZJD-UHFFFAOYSA-N	303.347	0.778	0	1	DCAF	
COc1cc2c(cc1O)[C@@H]1[C@H](O)[C@@H](CO)C=C3CCN(C2)[C@@H]31	2356347961	TZJUAPRPYXCUDU-PWBULWKKSA-N	303.358	0.982	0	1	DCAF	
Cn1c(=O)c2nc(-c3cccc(C(=O)O)c3)[nH]c2n(C)c1=O	13473629	QRGYKGMTLSMLOI-UHFFFAOYSA-N	300.274	0.326	0	1	DCAF	
COc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1	27216597	NATVNSLPKFUVIT-UHFFFAOYSA-N	306.318	0.102	0	1	DCAF	
COC(=O)c1ccc(OC[C@@H](O)CNCCN2CCCC2)cc1	40465207	VLWHQKHSYNBILX-HNNXBMFYSA-N	322.405	0.898	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@@H]2O)no1	2356742393	PSIHBJBBVNLORV-DEQVHRJGSA-N	303.318	0.386	0	1	DCAF	
CCCCNC(=O)[C@@]1(C(=O)C2CC2)CC(C(=O)OCC)=NO1	203474035	IBTMEPFXEDHXPX-HNNXBMFYSA-N	310.350	0.960	0	3	DCAF	
CN1[C@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H](O)C2	953	WTQYWNWRJNXDEG-UYJHQMFVSA-N	305.374	0.902	0	1	DCAF	
C[C@@](CCCCn1cnc2c1NC=NC[C@H]2O)(C(N)=O)C(=O)O	13807782	LWIYDZZBJFGEHO-YMTOWFKASA-N	323.353	0.117	0	1	DCAF	
NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC1CCCCC1	66104649	LYJGRIXHQJHAEM-AWEZNQCLSA-N	321.425	0.482	0	1	DCAF	
N=c1[nH]cc(CC(=O)N2CCN(C(=O)c3ccc[nH]3)CC2)s1	473112946	DUIQYNHJULHIAE-UHFFFAOYSA-N	319.390	0.411	0	1	DCAF	
O=C([C@H]1C[C@H]2CN(c3ncc(F)cn3)C[C@@H]1O2)N1CCCC1	1857583298	BDWUUHIYEOVBGR-AVGNSLFASA-N	306.341	0.832	0	1	DCAF	
CC(=O)OCC1=C2[C@H](O)C[C@@]3(C)[C@H](C(C)=CC[C@H]3O)[C@H]2OC1=O	2356607976	YLZRFDXWFCVDAG-YTHJTJSOSA-N	322.357	0.870	0	1	DCAF	
CN1C(=O)c2ccc(Br)cc2[C@@]2(CC(=O)N2)C1=O	13601456	PKKKVZOAHREQOO-LBPRGKRZSA-N	309.119	0.777	0	1	DCAF	
O=C(CN1C(=O)N[C@H]2CCCC[C@H]2C1=O)NCc1ccccn1	221484185	NCDJWTHFYKAXIC-OLZOCXBDSA-N	316.361	0.808	0	1	DCAF	
O[C@@H]1[C@@H](NCc2ccccc2F)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356297355	RXZQYLLURACWGT-JKJDWNRSSA-N	319.336	0.838	0	1	DCAF	
COC(=O)[C@@H]1CC2=C(CN1Cc1ccc(CO)o1)N(C)[CH]N2	2356814391	FJGDXKRSOUKVDP-ZDUSSCGKSA-N	306.342	0.385	0	1	DCAF	
CCSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O	3960047	VWBWUCDQZUSUQC-KOMHVXODSA-N	309.395	0.028	0	1	DCAF	
N[C@](CCc1cccc(C(=O)O)c1)(C(=O)O)[C@H]1C[C@@H]1C(=O)O	13777440	BXXBSWCSRUMEJU-PGUXBMHVSA-N	307.302	0.820	0	1	DCAF	
COC(=O)[C@@H]1Cc2c(OC)ccc(OC)c2[C@H](O)[C@@H]1C(=O)OC	17256528	RWZOQXAXPWATJV-FZQKWOKYSA-N	324.329	0.872	0	1	DCAF	
COC(=O)CN1CN(C)C(=O)[C@H](Cc2ccccc2)NC1=O	40567829	UEOKOROREWHXEA-LBPRGKRZSA-N	305.334	0.212	0	1	DCAF	
C/C(=C/C=C\[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	82174525	VZFRNCSOCOPNDB-PVTSPDOWSA-N	311.334	0.973	0	1	DCAF	
O=C1C=C2C=C[C@@H](O)C[C@@]2([C@@]23C=C[C@@H](O)C[C@@H]2CC(=O)O3)O1	95911670	NOOSYYOKYXJNMX-QRUUQIEESA-N	304.298	0.152	0	1	DCAF	biogenic,in-vitro
N[C@H](Cc1ccc(O)cc1)C(=O)NC(Cc1cnc[nH]1)=C(O)O	100388668	QNQRHSNJEAFFOV-GFCCVEGCSA-N	318.333	0.629	0	1	DCAF	endogenous,in-vitro
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2c(N)ncnc2[nH]1	587202740	GFVBZGCHDSDTBS-SSDOTTSWSA-N	305.342	0.014	0	1	DCAF	
CCOC(=O)[C@@](C)(OC(C)=O)c1ccc2c(O)nc(O)nc2n1	587555850	QZCBMGWTCFNEGC-AWEZNQCLSA-N	321.289	0.777	0	1	DCAF	
Cn1nc(C(=O)O)c2c1Cc1cc3c(O)nc(O)nc3nc1C2	587557025	FQWUZDOVGDPIHG-UHFFFAOYSA-N	313.273	0.363	0	1	DCAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc2cccc(O)c12	2356654175	PXAQGWCOXJEGQN-SYAUCNOPSA-N	322.313	0.372	0	1	DCAF	
CCOC(=O)C=C[C@]1(C)O[C@@]2(C)[C@H](C)O[C@](C)([C@@H]2O)[C@@H]1O	2356700266	FRLRRMJZVHMFIH-FVNXWNKJSA-N	300.351	0.553	0	1	DCAF	
CN1CCN(CCNC(=O)n2c(=O)[nH]c3ccccc32)CC1	22939347	HFFWBXWVOSTHSU-UHFFFAOYSA-N	303.366	0.135	0	1	DCAF	
CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]2C=C[C@H](O)[C@]21C	82052231	QKWQUPORBRRPES-DAXGBODOSA-N	324.373	0.660	0	1	DCAF	
CCOC(=O)CCc1nc2nc(O)nc(O)c2cc1CC(=O)O	587559785	OBHZZLABTKQTCS-UHFFFAOYSA-N	321.289	0.559	0	1	DCAF	
O=c1/c(=C/c2ccccc2)[nH]/c(=C/c2ccc(F)cc2)c(=O)n1O	169727832	KTXSVZIYHXYYLC-MBKDJOQRSA-N	324.311	0.571	0	1	DCAF	
CC1=C2C(=NC(N)=C(C(=O)O)[C@H]2c2ccc(N(C)C)cc2)NN1	1857765238	MTCWUCWRAHRDLA-LBPRGKRZSA-N	313.361	0.885	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1cccnc1	13136887	QUFBVLNPMPYRPT-QZHINBJYSA-N	312.329	0.968	0	1	DCAF	
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)NC[C@@H]1CCCO1	13147477	MWEFAQMXOZMFMI-XXUMUBMXSA-N	318.373	0.479	0	1	DCAF	
COc1cc(Cc2c(N)nc(N)nc2N)cc(OC)c1OC	27624743	WNEVLCULMWGEHD-UHFFFAOYSA-N	305.338	0.840	0	1	DCAF	
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1N[C@H]1C(=O)O	27645993	ZZWRSHUHDHXWEN-QJPTWQEYSA-N	313.398	0.105	0	1	DCAF	
COc1cc2ccnc3c2c(c1OC)CO[C@]3(O)C[C@@H](O)CO	28525332	QCQFNNWRVLTHII-QLJPJBMISA-N	321.329	0.671	0	1	DCAF	
CCCCO[C@@H]1CS(=O)(=O)c2cc(S(N)(=O)=O)ccc21	28526587	GUWYKWYVOAMUBX-LLVKDONJSA-N	319.404	0.979	0	1	DCAF	
CO[C@@H](CNc1ccccc1CO)n1cc(F)c(=O)[nH]c1=O	29128010	LBKVIWHFZNLZKI-LBPRGKRZSA-N	309.297	0.425	0	1	DCAF	
CC1(C)O[C@H]2C=C[C@H](NCc3c[nH]c4nc(N)nc(O)c34)[C@@H]2O1	29471077	QYDWSOGBANQSFA-QXEWZRGKSA-N	317.349	0.794	0	1	DCAF	
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)c2nc(CCc3ccc(F)cc3)cn21	71316532	OYJIWSJALJZXAW-APIJFGDWSA-N	322.336	0.110	0	1	DCAF	
OC[C@H]1O[C@@H](n2cnc3c(C4CCCC4)ncnc32)[C@H](O)[C@@H]1O	82155032	JQQOLLDDKJUESI-QGMIFYJMSA-N	320.349	0.095	0	1	DCAF	
COCCNC(=O)CN1[C@@H]2CC[C@@H]1CC(O)(c1cccnc1)C2	102420623	ACDLKFOIWSEODH-HUUCEWRRSA-N	319.405	0.659	0	1	DCAF	
CCCN1CC[C@@H]2[C@@H](CNC(=O)c3nccn3C)OC[C@H]2C1	299843444	RRLPXHKGORQUBI-HZSPNIEDSA-N	306.410	0.897	0	1	DCAF	
C[C@@]12COC(=O)[C@]1(C)[C@@](C)(O)[C@@]13CC(=O)O[C@@]1(C)CC[C@]23O	2356461556	LJBFDOGSIRLQPR-JOWFITRBSA-N	310.346	0.537	0	1	DCAF	
CC[C@@H](C)[C@@H](C(=O)N1CCNCC1)n1cc(CCC(=O)O)nn1	13478018	RPSSPGGGFXVUFT-RISCZKNCSA-N	323.397	0.314	0	3	DCAF	
CO[C@H]1C=C[C@]23c4cc5c(cc4[C@H](O)N(C[C@H]2O)[C@H]3C1)OCO5	900845	ZSTPNQLNQBRLQF-LCSQBETGSA-N	317.341	0.678	0	1	DCAF	
CNC[C@H]1Oc2ccc(N)cc2CC(=O)N([C@H](C)CO)C[C@H]1C	95869383	DHRJVNDWYAIPBB-XHBSWPGZSA-N	321.421	0.637	0	1	DCAF	
N[C@@H](CCC(=O)Nc1ccccc1CN1CCOCC1)C(=O)O	473120589	OMKLAUDIUCXPSZ-ZDUSSCGKSA-N	321.377	0.649	0	1	DCAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@]21C=C(CO)OCC1=O	963630082	BKVVBUPNLKCOBU-BTDLBPIBSA-N	319.357	0.909	0	1	DCAF	
CC(CCCCn1cnc2c1NC=NC[C@@H]2O)(C(=O)O)C(=O)O	13807744	OCMHCUXUMCNAQJ-VIFPVBQESA-N	324.337	0.716	0	1	DCAF	
CC(C)NC(=O)[C@H](CC(N)=O)Nc1nc2ccccc2c(=O)o1	27527089	BNGJBFVNGFAANU-NSHDSACASA-N	318.333	0.369	0	1	DCAF	
CC(C)=CC[C@H](O)C(C)=CCO[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	2356534746	QBKWSKLQLMCHEU-SBJFKYEJSA-N	302.367	0.106	0	1	DCAF	
CC(C)C[C@H](N)C(=O)NCCCNC(=O)[C@@H](N)CC(C)C	80054374	LHCIKPTZQNAQEL-STQMWFEESA-N	300.447	0.356	0	1	DCAF	
COC(=O)Cn1c(=O)c(NCC(C)C)c2n(c1=O)C[C@@H](C)N2	82207073	FOCCYMFMSOTEHC-SECBINFHSA-N	310.354	0.065	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccc(C)cc1	169353644	UOUCJWFIPMEIDJ-OLZOCXBDSA-N	317.345	0.837	0	1	DCAF	
O=C(Nc1ccc2c(c1)B(O)OC2)c1cn(-c2ccccn2)nn1	1857555958	WGDKUVUCWKWKDA-UHFFFAOYSA-N	321.105	0.132	0	1	DCAF	
CN1CCN(c2ncc3ncc(=O)n(-c4ccccc4)c3n2)CC1	4238664	YSRJEAPZJPLNMJ-UHFFFAOYSA-N	322.372	0.928	0	1	DCAF	
O=[P@]1(O)OC[C@H]2O[C@@H](n3nc4ccccc4n3)[C@@H](O)[C@@H]2O1	27519231	OWWPIPMYEXKCJU-LMLFDSFASA-N	313.206	0.205	0	1	DCAF	
NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCc1ccccc1	66111843	WGCJJKHWOJIZSO-AWEZNQCLSA-N	315.377	0.102	0	1	DCAF	
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC[C@H](O)[C@H]3O	238774881	YDHBKYCFICHVSW-AADNMHCOSA-N	319.357	0.765	0	1	DCAF	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2ncc[nH]c-2n1	586958706	LCKBEAQSRIAGQW-CYBMUJFWSA-N	319.346	0.773	0	1	DCAF	
CCCNC(=O)OC[C@@H]1O[C@H](n2ccc(N)nc2=O)CS1	26498924	ACRBRUNSDAQVLW-VHSXEESVSA-N	314.367	0.550	0	1	DCAF	
COCCn1c(=O)c(NCc2ccoc2)c2n(c1=O)[C@@H](C)CN2	82211199	FWCDOQVOLXNMMW-JTQLQIEISA-N	320.349	0.848	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cccc(OC(F)(F)F)c2[nH]1	586884893	BBAAXUKAKKXJTF-SFYZADRCSA-N	306.196	0.940	0	1	DCAF	
O[C@@](CN1CCOCC1)(Cn1cncn1)c1ccc(F)cc1F	1772647592	WBHIEMLMEMNRMW-HNNXBMFYSA-N	324.331	0.776	0	1	DCAF	
COC[C@@H]1C[C@H](NC(=O)c2nc3ccccc3s2)[C@H](O)[C@@H]1O	2356294778	RIGMIDRYRYIWEY-ZDAZMGEQSA-N	322.386	0.783	0	1	DCAF	
Cc1cn(C/C=C\CNC(=O)c2ccc(F)cc2)c(=O)[nH]c1=O	58592905	PNCBFCLBCHMBIH-IHWYPQMZSA-N	317.320	0.970	0	1	DCAF	
Cc1nc(N)nc(-n2c(Nc3ncn[nH]3)nc3ccccc32)n1	71315912	WKVMHMOLOLXPPL-UHFFFAOYSA-N	308.309	0.963	0	1	DCAF	
CCC(=O)N[C@@H]1CC[C@H](CCn2cc(C3CC3)nn2)O[C@@H]1CO	95907707	PUIRSJFEAIJHIY-UMVBOHGHSA-N	322.409	0.980	0	1	DCAF	
COC(=O)c1ccc2nc(CNCCNCC(=O)O)[nH]c2c1	587228996	LHQYBMHBDFHOSH-UHFFFAOYSA-N	306.322	0.113	0	1	DCAF	
COC(=O)C12C3C4C1C1C2C3C41C(=O)NC(C)(C)CC(=O)O	1647631	WWKVEJNGAUHLSZ-UHFFFAOYSA-N	305.330	0.267	0	1	DCAF	
CCCCN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(CC(C)C)C2)C1=O	2356437262	MOSWQGJNEBOYTD-ZIAGYGMSSA-N	323.437	0.301	0	1	DCAF	
Nc1nc(O)c2ncn(CCC(CC(=O)O)CC(=O)O)c2n1	29396459	PGKCBAXYRQOHJJ-UHFFFAOYSA-N	309.282	0.070	0	1	DCAF	
Cc1cnc(CN2CC[C@H](N(C)Cc3nnc(C)n3C)C2)cn1	89702245	MNHLBWAFAFGCGQ-HNNXBMFYSA-N	315.425	0.928	0	1	DCAF	
CCCC(=O)N1CCC(n2cc(-c3noc(O)n3)nn2)CC1	42923137	HZVDXSKJLJCLSV-UHFFFAOYSA-N	306.326	0.997	0	1	DCAF	
CN(C)C(=O)c1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1	586923437	ULJQCWCYSNNBDQ-QMMMGPOBSA-N	312.266	0.442	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(-n3cccn3)c(F)cc2[nH]1	586885825	DJOCEKLZCQYWIX-MNOVXSKESA-N	306.253	0.367	0	1	DCAF	
COC1=C(OC)/C(=C\Cn2cnc3c(N)ncnc32)OC1=O	101075547	ANFMZVNWHAVWQN-XVNBXDOJSA-N	303.278	0.354	0	1	DCAF	
O=C(O)CNCCNCc1nc2cc(F)c(F)c(F)c2[nH]1	587229188	REQIHBLAMZJPSY-UHFFFAOYSA-N	302.256	0.744	0	1	DCAF	
C[C@H](CO)[C@@H]1CC[C@@H]2C(=O)c3cc(O)ccc3O[C@@]2(O)C1=O	2356583574	YNHPWMXJGUOPOK-PCKWUFTNSA-N	306.314	0.880	0	1	DCAF	
O=S1(=O)c2c(cccc2N2CCC[C@@H]2CO)O[C@H]2CCN1C2	96019176	WPUORZJVTFAJBU-NEPJUHHUSA-N	324.402	0.803	0	3	DCAF	
Nc1nc(O)c2nnn(CCCCCCP(=O)(O)O)c2n1	13604184	SVSSVSDDWYLQOJ-UHFFFAOYSA-N	316.258	0.247	0	1	DCAF	
O=[P@]1(O)OC[C@H]2O[C@H](n3ncc4ccccc43)[C@@H](O)[C@@H]2O1	27520710	LLARZPIXBXTOMW-KXNHARMFSA-N	312.218	0.810	0	1	DCAF	
COc1cc(Cc2cnc(N)nc2N)cc2c1NC[C@@H](CO)C2	29558176	PXEPXKJNUDMGFE-JTQLQIEISA-N	315.377	0.817	0	1	DCAF	
CNC(=O)[C@@H](c1csnn1)S(=O)(=O)c1ccccc1F	40753061	OSENHLJFPPTFNJ-SNVBAGLBSA-N	315.351	0.938	0	1	DCAF	
COCCCNc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C	82203239	FPDCMJGSWLBLQC-ZDUSSCGKSA-N	307.398	0.948	0	1	DCAF	
CCC(=O)N[C@@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@H]1CO	95907702	PUIRSJFEAIJHIY-GUTXKFCHSA-N	322.409	0.980	0	1	DCAF	
CCSCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO	96916953	PFNSVPQVCXAVJC-LBPRGKRZSA-N	320.455	0.132	0	1	DCAF	
CC(=O)Nc1ccc2c(c1)[C@@](CC(=O)O)(OC(C)=O)C(=O)N2	1857595836	BYDACMJBQUJAKX-CQSZACIVSA-N	306.274	0.830	0	1	DCAF	
O=C1C=C2C=C[C@@H](O)C[C@@]2([C@@]23C=C[C@H](O)C[C@@H]2OC(=O)C3)O1	197215605	MNYIUJSJKZPDLL-SCYJSFNGSA-N	304.298	0.152	0	1	DCAF	
CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@H]2C[C@H](O)[C@@H](CO)[C@@H]12	238765298	PWJFLTCGPYRIGH-MUGBGTHKSA-N	300.351	0.414	0	1	DCAF	
NCCCC[C@H](N)C(=O)N1CC[C@@H](OC(=O)c2ccccc2)C1	13529476	AFEZJQWQIKOSCC-CABCVRRESA-N	319.405	0.901	0	1	DCAF	
NC(=O)CC[C@@H](NC(=O)C1(c2ccccc2)CCCC1)C(N)=O	14246118	MLHZCDRMYJARBD-CYBMUJFWSA-N	317.389	0.734	0	1	DCAF	
O=c1[nH]c(N2CCCC[C@H]2CO)c(Br)c(=O)[nH]1	14972641	JSNWVDOPLPHIEF-LURJTMIESA-N	304.144	0.177	0	1	DCAF	
Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)S1	1544848	PHDLAANJDCSOQS-SRQIZXRXSA-N	301.759	0.419	0	1	DCAF	
COc1cc(C(=O)N2CCN(C=O)C2=S)cc(OC)c1OC	1655237	ZHOKADJQDVHUHF-UHFFFAOYSA-N	324.358	0.912	0	1	DCAF	
COc1cc(OC)cc(-c2noc([C@H]3C[C@H](O)[C@@H](CO)O3)n2)c1	61930955	HPGDISRPQZQDSG-YNEHKIRRSA-N	322.317	0.937	0	3	DCAF	
CCSC[C@@H]1CN(Cc2c[nH]c3c2N=CN[C@@H]3N)C[C@@H]1O	28465443	DVAIYDBZIQUZHO-MJVIPROJSA-N	309.439	0.781	0	1	DCAF	
COc1ccc(C=CC(=O)N[C@H](CCC(=O)O)C(=O)O)cc1O	2356754594	CMUANLUVCDUDGB-SNVBAGLBSA-N	323.301	0.848	0	1	DCAF	
C[C@H]1c2[nH]c3ccccc3c2C[C@@H]2C(=O)N(CCO)CC(=O)N12	6417009	XAMJMOMNYYXGTP-IINYFYTJSA-N	313.357	0.817	0	1	DCAF	biogenic
C[C@@H]1CC[C@H](O)[C@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1	13412716	UCLREHMXXQTUHT-JFUSQASVSA-N	324.329	0.660	0	1	DCAF	biogenic
O=c1c([C@]2(O)CC[C@@H](O)[C@H](O)C2)coc2cc(O)cc(O)c12	49033393	LYKJAYDNDPZVTH-OSQNNJELSA-N	308.286	0.298	0	1	DCAF	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3c(O)ncnc3[nH]2)c1	586935953	LEQYYGWJOMKYHP-UHFFFAOYSA-N	322.350	0.740	0	1	DCAF	
CON(C)C(=O)CC[C@]1(C)N[C@H](C(=O)O)Cc2c1nn(C)c2C	962718820	WNPLCGLYIYWMFR-NHYWBVRUSA-N	324.381	0.343	0	1	DCAF	
COc1ccc(OC)c2c1C[C@@H](C)N[C@]21C=C(CO)OCC1=O	963630085	BKVVBUPNLKCOBU-QGHHPUGFSA-N	319.357	0.909	0	1	DCAF	
COCO[C@@H]1C[C@H]2C(=O)N(COC)c3ccccc3C(=O)N2C1	3597053	RSFBCVFKGLKMPV-RISCZKNCSA-N	320.345	0.841	0	1	DCAF	
Cc1cnn(CCCn2ncc(N3CC[C@@H](CN)C3)cc2=O)c1	72158658	QNYONDUGHOZTTF-AWEZNQCLSA-N	316.409	0.624	0	1	DCAF	
CNc1nc(SC)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)O1	34337322	KFTZZTZIGNTFGN-CSMHCCOUSA-N	311.367	0.231	0	1	DCAF	
O=C(N[C@H]1COCCNC1=O)c1cc(Cc2ccccc2)on1	1772587742	SVDBBRBKNKIPIZ-AWEZNQCLSA-N	315.329	0.510	0	1	DCAF	
Cn1cc([C@H](O)[C@H]2C(=O)N3C(C(=O)O)=C(C(C)(C)C)O[C@H]23)nn1	26292610	SSWFAXDWVYORQF-QOSJWCAFSA-N	322.321	0.006	0	1	DCAF	
Cc1n(CC(=O)c2ccc(NS(C)(=O)=O)cc2)cc[n+]1C	27747048	HJVODEOYQPCUDB-UHFFFAOYSA-O	308.383	0.875	0	1	DCAF	
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCN	28019914	STNUPCVMYSYFEG-UHFFFAOYSA-N	319.365	0.587	0	1	DCAF	
CSc1nc(N)c2cc(C)n([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1	96902805	ASNRWCDLBBIICX-IVZWLZJFSA-N	310.379	0.685	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2ccnc(Br)c2[nH]1	586886634	FVTUMQSUIQVHAY-WDSKDSINSA-N	302.084	0.199	0	1	DCAF	
CS(=O)(=O)Nc1ccc(-c2nc3ncnc(N)c3[nH]2)cc1	586951360	YAITYZJGDZUIAO-UHFFFAOYSA-N	304.335	0.974	0	1	DCAF	
COCCN1C[C@@H]2CN(Cc3ccncc3F)CCN2C1=O	2356454823	YXZLJSWUJVADDO-ZDUSSCGKSA-N	308.357	0.789	0	1	DCAF	
NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccsc4c32)N1	40420486	NMSIDRZRNIIGED-YVMONPNESA-N	301.331	0.519	0	1	DCAF	
COC(=O)C[C@H]1C=C[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1	95675455	GVTOYTHYWUUIIC-HZSPNIEDSA-N	305.330	0.664	0	1	DCAF	
COC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@H](C)c1ccccc1	96902543	FPLZUDXEDFSXOE-CDMKHQONSA-N	308.334	0.250	0	1	DCAF	
CCCCCc1cc(O)c(C(=O)NCC(=O)O)c2ncnn12	116305738	KCQKVGYUMLHKFH-UHFFFAOYSA-N	306.322	0.982	0	1	DCAF	
O=C(O)c1ccnc(-c2cn(CCN3CCOCC3)cn2)c1	225949903	KGVYZQBMOYMEEW-UHFFFAOYSA-N	302.334	0.976	0	1	DCAF	
Cc1nc2[nH]c([C@@H](O)[C@@H](O)CO)nc2cc1Br	586888402	KFWBBASCUHLRFJ-YUMQZZPRSA-N	302.128	0.415	0	1	DCAF	
Cc1[nH]c2ccc(S(C)(=O)=O)cc2c1N1C(=O)COCC1=O	587651347	REAUREXMQYAABL-UHFFFAOYSA-N	322.342	0.770	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc(-c2ccn(CC(=O)O)n2)cc1	957912708	ICSSORHECOJPRR-UHFFFAOYSA-N	309.347	0.885	0	1	DCAF	
CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](Nc2cccc(Cl)c2)[C@H]1O	1857580772	JAERMUMTOKHESY-UJPOAAIJSA-N	303.742	0.206	0	1	DCAF	
Cn1cc(-n2cc3[nH]c(N4CCOCC4)ncc-3c2=O)cn1	1857604038	OFSFBMNGUNCUFU-UHFFFAOYSA-N	300.322	0.236	0	1	DCAF	
NCCCC[C@H]1CNC(=O)C(=O)N1CCc1cccc(F)c1	13662169	AOHDVPPKHMBOEK-AWEZNQCLSA-N	307.369	0.824	0	3	DCAF	
OC[C@H]1O[C@@H](Nc2cccc3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O	4645957	JRKZPBBOEFJXRA-RBGFHDKUSA-N	305.330	0.052	0	1	DCAF	
COCC(=O)NC[C@@H]1[C@H](c2ccccc2)[C@H](CO)N1C(C)=O	95895476	PFGJEKXKDGQORB-YCPHGPKFSA-N	306.362	0.124	0	1	DCAF	
CCOC(=O)/C(O)=C(/c1n[nH]c(=O)c2ccccc12)[N+](=O)[O-]	102983466	NNGYUBQCBBTPLP-ZHACJKMWSA-N	305.246	0.990	0	1	DCAF	
COc1nccc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c12	586923882	ZXZQSNZYDDVMJL-UHFFFAOYSA-N	321.362	0.815	0	1	DCAF	
Nc1nc(O)c2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2n1	587127960	DUTXDSQTNXOBIC-UHFFFAOYSA-N	319.235	0.683	0	1	DCAF	
N=C1N[C@@H]2n3c(Br)ccc3C(=O)N3CCC[C@@]23N1	2356846607	OOSHONHEIUZOTN-KOLCDFICSA-N	310.155	0.823	0	1	DCAF	
CC(=O)N1C[C@H]2CN(C(=O)N3CCOCC3)CCN2C(C)(C)C1	2356303193	MYXBMCFMFXIXTF-CQSZACIVSA-N	324.425	0.066	0	1	DCAF	
CC(C)=CCN=c1ncn(CC[C@H](N)C(=O)O)c2[nH]cnc12	2356343842	VSABNZFZVFUZGA-JTQLQIEISA-N	304.354	0.428	0	1	DCAF	
CCOc1ccc2[nH]n(C[C@]3(C)NC(=O)NC3=O)c(=O)c2c1	38265715	VHMRFOPHQUZVGY-AWEZNQCLSA-N	304.306	0.326	0	1	DCAF	
CNC(=O)N1CCN(C2=NC(=O)[C@H](c3ccccc3)O2)CC1	169346489	WVRMFHAJXIGAOC-LBPRGKRZSA-N	302.334	0.598	0	1	DCAF	
O=C(C[C@@H]1CNCC[C@H]1O)Cn1cnc2ccccc2c1=O	2356428685	UIHLDYLKWIWXAH-IAQYHMDHSA-N	301.346	0.326	0	1	DCAF	
CC(C)(C)c1cn([C@H]2C[C@H](O)[C@H](CO)S2)c(=O)[nH]c1=O	27876605	LLAYHABBEHJNRR-LPEHRKFASA-N	300.380	0.191	0	1	DCAF	
C[C@@H](CC(=O)OC1CCCCC1)NC(=O)[C@H](N)CC(=O)O	27648173	PKEPBVKINPLUTK-GXSJLCMTSA-N	300.355	0.559	0	1	DCAF	
CC(=O)c1ccc(NC(=O)N[C@@H]2CO[C@@H]3[C@H](O)CO[C@H]23)cc1	2356864290	VTDULJNBDRWIRX-AAVRWANBSA-N	306.318	0.538	0	1	DCAF	
C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@@H](NC(C)=O)[C@@H]1CC=CCO1	29040258	CEFQDCLGNHXSIJ-PZDQRNDGSA-N	308.378	0.844	0	1	DCAF	
O=C(O)C(=O)Nc1ccc2c(c1)-n1cc(C(=O)O)nc1CO2	40631858	MWBDPTCCQIFWQW-UHFFFAOYSA-N	303.230	0.486	0	1	DCAF	
N=C(N)c1ccc(NC(=O)C(=O)Nc2ccc(C(=N)N)cc2)cc1	653835437	DOQCDEYHJCYWQO-UHFFFAOYSA-N	324.344	0.832	0	1	DCAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1C=C(F)F	6524054	JHANSEIWJFWGNA-LKEWCRSYSA-N	306.290	0.131	0	1	DCAF	
COCC(=O)N1CCN2C(=O)N(Cc3ccc(F)cc3)C[C@@H]2C1	2356287519	LALSXKKZUIJRAE-AWEZNQCLSA-N	321.352	0.921	0	1	DCAF	
CC1(C)O[C@H]2O[C@H]([C@@H](O)CO)[C@H](OC(=O)C(C)(C)C)[C@H]2O1	26935142	NDMSYNRWNQKWKS-OGBGREFGSA-N	304.339	0.174	0	1	DCAF	
CC1=CC[C@H](C(C)(C)O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356463078	NZNWCYFBFHHMLM-ZLCQRPCESA-N	316.394	0.328	0	1	DCAF	
COC(=O)[C@H]1c2c(oc3cc(C=O)cc(O)c3c2=O)C=C[C@@H]1O	2356813089	CDKBGLWDBROJHO-ISVAXAHUSA-N	316.265	0.955	0	1	DCAF	
Cc1cn([C@H]2C[S@](=O)c3ccccc3CO2)c(=O)[nH]c1=O	35875589	ZYDANCXZXVKFTP-XUSGNXJCSA-N	306.343	0.682	0	1	DCAF	
COCCCNc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C	82203278	SECLIYMFXMPIGT-GFCCVEGCSA-N	307.398	0.935	0	1	DCAF	
COC[C@H](C)Nc1nc(N2CCC(C(N)=O)CC2)ncc1C	82203205	OKJXBKROKWUZHF-NSHDSACASA-N	307.398	0.934	0	1	DCAF	
CNC(=O)N1C[C@H]2CC[C@@]3(NC(c4ccccc4)=NC3=O)[C@H]2C1	96261705	WDQUFGKZGSIKIS-IIYDPXPESA-N	312.373	0.983	0	1	DCAF	
C/C=C/c1ccc2n(c1=O)C[C@H]1[C@@H]2N[C@@H](C(=O)N(C)C)[C@@H]1CO	95880636	NGDKMGOPWZYXIZ-PRTNADNBSA-N	317.389	0.221	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(Br)c(F)c2[nH]1	586893671	WIOJCHKKCIEYKM-SFYZADRCSA-N	319.086	0.943	0	1	DCAF	
CCCS(=O)(=O)N1CCC(c2nc3c[nH]c(=N)[nH]c-3n2)CC1	586953248	RXQGYFVLHKDKDY-UHFFFAOYSA-N	324.410	0.636	0	1	DCAF	
CCOC(=O)c1ccc2c(c1)[C@]1(NC(=O)NC1=O)N(C)C(=O)N2	13455938	YRVZIDHNWAFXMW-AWEZNQCLSA-N	318.289	0.333	0	1	DCAF	
O=P(O)(O)C(O)([C@H]1CCc2ccncc21)P(=O)(O)O	26734753	WBALRBOBYFLYPZ-QMMMGPOBSA-N	309.151	0.113	0	1	DCAF	
OC[C@@H]1O[C@H](SCCCc2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	40514470	XIEHARDFMWBINW-NJVJYBDUSA-N	314.403	0.152	0	1	DCAF	
N[C@H]1C[C@@H](N)[C@@H](O)C[C@H]1C(=O)Nc1ccc(-n2ccnc2)cc1	40698634	SQXVFNQOLNKGTI-BARDWOONSA-N	315.377	0.236	0	1	DCAF	
COC(=O)C[C@@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1	95675742	FMDKDGDDTIJRQT-MJBXVCDLSA-N	307.346	0.888	0	1	DCAF	
O=C1N[C@@H]2CCCC[C@@H]2N[C@@H]1Cn1nc(-c2ccco2)oc1=O	618013054	BJRTXZKOSPQHRR-HBNTYKKESA-N	318.333	0.496	0	1	DCAF	
NS(=O)(=O)c1n[nH]c(=NCc2nc3ccccc3[nH]2)s1	1857655741	BDDREKAOJCAEMC-UHFFFAOYSA-N	310.364	0.096	0	1	DCAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H](C)[C@@]34CCN5CCC[C@H]1[C@@]5(C3)[C@]24O	2356438441	GEUQIQIOEWRBOW-ZLOFTVNASA-N	321.417	0.924	0	1	DCAF	
O=C(O)CN1CC[C@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O	26577001	GIJLWESQACPTDV-STQMWFEESA-N	320.345	0.348	0	1	DCAF	
CN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(CC3CCCCC3)C2)C1=O	2356290524	VYQLMCKRTXXCBI-KBPBESRZSA-N	321.421	0.055	0	1	DCAF	
CC[C@H](C)[C@](O)(CCO)C(=O)OCC1=CCN2CC[C@H](O)[C@H]12	2356643671	AWGIBDGZAMCBJQ-ATVPRXPUSA-N	313.394	0.064	0	1	DCAF	
O=C(CC1CC1)NC[C@@]12COC[C@@H]1CN(c1ncccn1)C2	299842186	KZSUUAJDLHYLSC-XJKSGUPXSA-N	302.378	0.846	0	1	DCAF	
Cc1cc2c(cc1O)[C@]1(CC(=O)NC[C@@H]1C)N[C@H](C(=O)O)C2	963509403	MWKKDWMMFXDXFX-RVIYUIFMSA-N	304.346	0.651	0	1	DCAF	
NCc1cc(=O)c2cc(C(=O)N3CC[C@H](C(=O)O)C3)ccc2o1	1857554749	RQZNWLSYZSWNIO-JTQLQIEISA-N	316.313	0.798	0	1	DCAF	
CCCCc1onc(OCP(=O)(O)O)c1C[C@H](N)C(=O)O	13755623	YEJVFVVKWXCILV-QMMMGPOBSA-N	322.254	0.486	0	1	DCAF	
CCSC[C@@H](CO)O[C@H](CO)n1cnc2c(N)ncnc21	28091130	KTCCFJWVIXAWPG-RKDXNWHRSA-N	313.383	0.030	0	1	DCAF	
COc1ccccc1C(=O)NN1C(=O)[C@@H]2[C@@H]3C=C[C@@H](O3)[C@@H]2C1=O	36123552	DUDMCOLAOVMIEZ-FNFFVJSTSA-N	314.297	0.278	0	1	DCAF	
CNCCSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1	39302666	YHSHCCDILPKJFZ-QIOHGKGESA-N	304.393	0.105	0	1	DCAF	
C[C@H](O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O)[C@@H]1O[C@@]2(C)CCC[C@@H]1O2	61945008	CRDTYOQQNXWUKU-JKVVLSROSA-N	302.367	0.932	0	1	DCAF	
CSc1nnc(-c2ccc(-n3nc(C)n(N)c3=O)cc2)o1	98085408	JBHGOAQUWSYLLI-UHFFFAOYSA-N	304.335	0.828	0	1	DCAF	
CN1CCc2cnn(C)c2[C@]12CCC[C@H]1[C@H]2CN[C@H]1C(=O)O	963954443	KIWMDNBIKJIFBX-VPWBDBDCSA-N	304.394	0.576	0	1	DCAF	
O=c1c2cnc(N3CCCC3)[nH]c-2cn1[C@@H]1CCS(=O)(=O)C1	1857598913	ISUWYDMYYVFVAU-SNVBAGLBSA-N	322.390	0.636	0	1	DCAF	
O=C1C=C2C=C[C@@H](O)C[C@@]2([C@@]23C=C[C@@H](O)C[C@@H]2OC(=O)C3)O1	5134841	MNYIUJSJKZPDLL-ZTJZGAFRSA-N	304.298	0.152	0	1	DCAF	
Nc1nc(N2CCN(CCCOc3ccccc3)CC2)n[nH]1	27653475	XTSPGKIRXIBFMZ-UHFFFAOYSA-N	302.382	0.978	0	1	DCAF	
CCOC(=O)C[C@@H]1NN=C2N(CCN2c2ccc(C)cc2)C1=O	28869677	UQLMDLOUZRERKO-ZDUSSCGKSA-N	316.361	0.840	0	1	DCAF	
CCCC(CCC)C(=O)/N=c1/sc(S(N)(=O)=O)nn1C	100903151	MWRBLUKUVJNMEJ-JLHYYAGUSA-N	320.440	0.773	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3	586942342	KHUKBXVSGSIMCV-UHFFFAOYSA-N	320.277	0.438	0	1	DCAF	
C[C@@H](F)[C@@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963216378	BZUVILYEAMWYPA-HFJLCZBOSA-N	306.341	0.741	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NC2CCCCC2)[C@@H]1O)c1ccncc1	2356300040	SJHKLURYDSSIRF-PMPSAXMXSA-N	319.405	0.862	0	1	DCAF	
C[C@@H]1CNC(=O)c2c(C(=O)NCC(=O)OC(C)(C)C)ncn21	61922133	FXFYMLYVLLCDJK-MRVPVSSYSA-N	308.338	0.259	0	3	DCAF	
CC(C)NC(=O)NCC1(COc2cnccn2)C[C@@H](O)[C@H](O)C1	2356301391	FIFZQFKFKXMJQP-VXGBXAGGSA-N	324.381	0.065	0	1	DCAF	
C[C@@H]1COCCN1c1nc(-c2ncncc2F)cc(=O)n1C	68248510	OXEZCSBOEPKTJW-SECBINFHSA-N	305.313	0.602	0	1	DCAF	
CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cnccn3)c2n1	28571557	LPVVZXBXICHCMH-UHFFFAOYSA-N	314.353	0.752	0	1	DCAF	
CC(C)=CC[C@H](O)C(C)=CCO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	2356534748	QBKWSKLQLMCHEU-YYFQZIEXSA-N	302.367	0.106	0	1	DCAF	
CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)CS(=O)(=O)[C@H]12	26507695	OBNGIXNPNKMQKJ-GXSJLCMTSA-N	317.363	0.214	0	1	DCAF	
CN(CCNS(=O)(=O)c1cccc2cnccc12)C(=N)N	27521444	PYXDVXHXGFWVFD-UHFFFAOYSA-N	307.379	0.338	0	1	DCAF	
NC[C@H]1CN(c2c(Br)cnc3n[nH]cc23)CCO1	39001861	BJUBFXSKTBULRW-ZETCQYMHSA-N	312.171	0.884	0	1	DCAF	in-vivo
CC(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@H]2C=C[C@H](O)[C@@]12C	82052229	QKWQUPORBRRPES-KMENGJDLSA-N	324.373	0.660	0	1	DCAF	
Fc1cnc(N2CCO[C@H]3CN(C[C@@H]4CCOC4)C[C@H]32)nc1	96081826	KALXJZXZULOKGH-YUTCNCBUSA-N	308.357	0.542	0	1	DCAF	
CCCCC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]21	253825314	YMYBJIACIPDUHX-YBPUZQHNSA-N	304.339	0.318	0	1	DCAF	
CCS(=O)(=O)NCCCc1nc2ccc(C(N)=O)cc2[nH]1	586944029	MYMOLYQWCDGSSG-UHFFFAOYSA-N	310.379	0.534	0	1	DCAF	
COC(=O)[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O	5962782	OXAVBPLKPVSWSQ-WRWGMCAJSA-N	300.355	0.142	0	1	DCAF	in-vitro
CN1C(=O)c2[nH]c(Cc3ncc[nH]3)nc2N2C1=N[C@@H]1CCC[C@@H]12	12360753	KMYOXGWXJSPRMG-BDAKNGLRSA-N	311.349	0.906	0	1	DCAF	
CC(=O)O[C@@H]1[C@@H](C)O[C@H](Oc2ccc(C=O)cc2)[C@@H](O)[C@H]1O	14443301	YHVJUTOZYWQYSQ-VIPIRZDLSA-N	310.302	0.276	0	1	DCAF	endogenous,in-man
OC[C@@H]1O[C@@H](SCCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	27766914	XIEHARDFMWBINW-AICCOOGYSA-N	314.403	0.152	0	1	DCAF	
CCc1n[n+]([O-])c2ccc(OCCN3CCCCC3)cc2[n+]1[O-]	28868082	XAKRPNMCBMEHFU-UHFFFAOYSA-N	318.377	0.929	0	1	DCAF	
O=C(O)/C(=C/P(=O)(O)O)CCCCCOP(=O)(O)O	72116874	BIOCKRFTMXBNRS-VOTSOKGWSA-N	318.155	0.802	0	1	DCAF	
N[C@@H](CC[P@](=O)(O)[C@H](N)c1cccc([N+](=O)[O-])c1)C(=O)O	113682799	HICWROXXJFGAGC-UWVGGRQHSA-N	317.238	0.625	0	1	DCAF	
CC1(C)[C@@H]2CC[C@]1(C)C[C@@H]2O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356536460	KYOOOHWGMSUHMK-GNARWUANSA-N	316.394	0.018	0	1	DCAF	
Cc1nc2cnc(N3CCN(C)CC3)nc2n(C2CC2)c1=O	4239031	RRKHNGPTPQSKTL-UHFFFAOYSA-N	300.366	0.582	0	1	DCAF	
Nc1nc(CCCNS(=O)(=O)c2cccc(C(=O)O)c2)c[nH]1	42966189	QNNQKDPBEBDDGS-UHFFFAOYSA-N	324.362	0.601	0	1	DCAF	
OC[C@H]1O[C@H](OC2CCCCC2)[C@@H]2C[C@H](O)CO[C@H]2[C@@H]1O	49111260	MDSDVSGOSNVXAE-ARYYTZDLSA-N	302.367	0.180	0	1	DCAF	
CC(=O)O[C@H]1[C@H]2[C@H](OC(=O)[C@@H]2C)[C@H](O)[C@@H](C)[C@@H]2C=C[C@H](O)[C@]21C	82052234	QKWQUPORBRRPES-BYRZNMFZSA-N	324.373	0.660	0	1	DCAF	
COc1cccc(Sc2c(C)c(=O)[nH]c(=O)n2OCCO)c1	98085778	IPFWKMLMEOVKRJ-UHFFFAOYSA-N	324.358	0.426	0	1	DCAF	
CCOC(=O)N1CC(=O)N(Cc2ccc(OC)cc2)C[C@@H](O)C1	299850584	BSFJZKYZMCOADZ-CYBMUJFWSA-N	322.361	0.857	0	1	DCAF	
COCCOc1nc(N)c2nc(O)n(CCCC(=O)O)c2n1	473126426	TUFWUTKPUSJVJH-UHFFFAOYSA-N	311.298	0.004	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3ccc(O)cc3[nH]2)CC1	586956107	UPYNPLPYZVDPDU-UHFFFAOYSA-N	310.379	0.912	0	1	DCAF	
CO[C@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@@H](O)[C@@]2(C)O	2356408426	FMTYPXZSCCHYRX-MPWPVISRSA-N	314.378	0.082	0	1	DCAF	
CO[C@@H]1c2cc3c(cc2[C@@]24CCN1[C@@H]2CC[C@@H](O)[C@H]4O)OCO3	2356561385	BETMCQJBPVKOLI-YFTGLANFSA-N	319.357	0.902	0	1	DCAF	
NC(=O)[C@H]1CN(c2ccc(N3CCCOCC3)cc2)C(=O)O1	40848190	DLTHRUDBZDLHLQ-CYBMUJFWSA-N	305.334	0.724	0	1	DCAF	
CCCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(C3CCC3)C2)C1=O	2356734446	OYOOBDGDVSVMOS-KBPBESRZSA-N	321.421	0.197	0	1	DCAF	
Cn1c(=O)c2c(-c3ccccc3)c(CN)c(N)nc2n(C)c1=O	34620196	LAMTXHIPLANNMZ-UHFFFAOYSA-N	311.345	0.340	0	1	DCAF	
NCC(=O)N1[C@H](C(=O)O)CS[C@@H]1c1ccccc1C(=O)O	71296346	HWTRQKYXGTVRJH-GXSJLCMTSA-N	310.331	0.371	0	1	DCAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NC1CCC1	95903582	SHEAGFRNNMNILH-KKUMJFAQSA-N	322.405	0.646	0	1	DCAF	
CC(=O)O[C@H]1[C@H](C)O[C@@H](Oc2ccc(C=O)cc2)[C@H](O)[C@@H]1O	137662149	YHVJUTOZYWQYSQ-QOWRVZOFSA-N	310.302	0.276	0	1	DCAF	
Cn1cc(-c2c[nH]c3ncnc(N4CCO[C@@H](CO)C4)c23)cn1	224879247	WBJOXEMWHITGBW-LLVKDONJSA-N	314.349	0.556	0	1	DCAF	
COc1ccc(NC(=O)c2nc[nH]c2C(=O)N(C)CCO)cc1	61921622	ZIHNFDHMEYHGCF-UHFFFAOYSA-N	318.333	0.735	0	3	DCAF	
N[C@@H](CC[P@](=O)(O)[C@H](CC(=O)O)C(F)(F)F)C(=O)O	49071510	BKCHYPGHBXGCNX-CRCLSJGQSA-N	307.161	0.464	0	1	DCAF	
O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C=C(C(=O)O)C[C@@H](O)[C@@H]1O	86008815	LKLFKFQUYFROPV-ADMZAUMBSA-N	320.297	0.454	0	1	DCAF	in-vitro
N[C@H]1CC[C@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO	95569938	UZCFPAZMYSFTCU-TYNCELHUSA-N	303.366	0.597	0	1	DCAF	
O=C(CN1CCOCC1)N1[C@H](CO)[C@@H]2c3ccccc3NC[C@@H]21	95894786	GVKYFIVCVCOVFC-ZMSDIMECSA-N	317.389	0.100	0	1	DCAF	
CC(=O)N[C@H]1C=C[C@H](CC(=O)NCC2CCCCC2)O[C@@H]1CO	95906864	YUPASXVMZIVORB-OWCLPIDISA-N	324.421	0.894	0	1	DCAF	
CCNC(=O)CCc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587231262	VFJSPYAZTZKYOW-UHFFFAOYSA-N	324.406	0.882	0	1	DCAF	
COC(=O)c1cccc2nc(CCOCCOCCN)[nH]c12	587245456	ACHMZQVZSBNNQG-UHFFFAOYSA-N	307.350	0.884	0	1	DCAF	
Cn1cc(NC(=O)c2cccc(-n3cccc3)n2)c(C(N)=O)n1	1857579922	RSFNLGZFWLZMBQ-UHFFFAOYSA-N	310.317	0.957	0	1	DCAF	
CCOC(=O)C(C)=C1C(=O)O[C@@]2(C)[C@H]([C@H]1O)[C@@](C)(CO)[C@H]1C[C@H]12	2356491163	DJDKZANFSFUDRP-AYRGBMLTSA-N	324.373	0.807	0	1	DCAF	
O=C1N[C@@H]([C@@H]2CCCN2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12	28654890	ZCUGSVOJXMKEJM-BPUTZDHNSA-N	324.384	0.672	0	1	DCAF	
C[C@@H]1O[C@@H](O[C@H](C)CCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O	219957967	WNUSOZJRAZSLBP-AOWZIMASSA-N	320.382	0.644	0	1	DCAF	in-vitro
COc1cc2nc(CS(=O)(=O)Cc3ccnn3C)[nH]c2cn1	586922580	AUSJVPJHLGPNSJ-UHFFFAOYSA-N	321.362	0.815	0	1	DCAF	
COC(=O)c1cc(Cl)c2[nH]c([C@@H](O)[C@H](O)C(=O)O)nc2c1	586889519	MCIRGBZGTGUNNV-IUCAKERBSA-N	314.681	0.482	0	1	DCAF	
Cc1c(NC(=O)C[C@@H](N)N=O)c(=O)n(-c2ccccc2)n1C	957698205	KKCCXRFCKIFDMU-NSHDSACASA-N	303.322	0.864	0	1	DCAF	
CN1C(=O)C[C@@H](c2ccc(NC(=O)/C=C\C(=O)O)cc2)C1=O	169316461	AZIVVLVVQCXDRV-ZADCQDASSA-N	302.286	0.738	0	1	DCAF	
CC(C)=CCNc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1	16922570	RQJJSCGVSYFLOS-QJPTWQEYSA-N	319.365	0.845	0	1	DCAF	
CCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)C1	20511801	LXJGOCYMMJQFKY-GFCCVEGCSA-N	303.428	0.565	0	1	DCAF	
Cc1cn([C@@H]2C=C[C@@H](CO[P@](=O)(O)CF)O2)c(=O)[nH]c1=O	29244925	BYXIFUYWUBDGTN-IUCAKERBSA-N	320.213	0.428	0	1	DCAF	
COC(=O)c1[nH]cc(C(=O)NCc2ccc(F)cc2)c(=O)c1O	34658366	HJTLTRSQUNLHAL-UHFFFAOYSA-N	320.276	0.936	0	1	DCAF	
O=C(NC/C=C\Cn1ccc(=O)[nH]c1=O)c1ccc(F)cc1	58592903	WYNQKSSMYJEICL-UPHRSURJSA-N	303.293	0.662	0	1	DCAF	
CCCC/C=C/c1nc(N)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1	82150029	LQYOUVOXPANINE-GXDOZBQNSA-N	319.365	0.863	0	1	DCAF	
CN1CCN(c2nc(N)nc(Cc3ccccc3F)n2)CC1	1772577895	SCVHZIQCRGEDNC-UHFFFAOYSA-N	302.357	0.936	0	1	DCAF	
O=C(O)C[C@@](O)(COC(=O)C=Cc1ccc(O)cc1)C(=O)O	2356445609	HYKWTTSTHYCYEH-CQSZACIVSA-N	310.258	0.239	0	1	DCAF	
N[C@@H](Cc1c(OCC(=O)O)noc1-c1cccs1)C(=O)O	13755638	CWHZBYXJYJKQAZ-ZETCQYMHSA-N	312.303	0.821	0	1	DCAF	
CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@@H]1COCC1=O	29568761	NJQRHNDZHGYVDT-UONOGXRCSA-N	318.373	0.915	0	1	DCAF	
Cc1cn([C@@H]2C[S@@](=O)c3ccccc3CO2)c(=O)[nH]c1=O	35875586	ZYDANCXZXVKFTP-QKVFXAPYSA-N	306.343	0.682	0	1	DCAF	
CCC[C@H](C(=O)NC[C@@H]1N=Cc2cncnc21)N1CCC1=O	49933375	LDYXKKICIVVMBW-NWDGAFQWSA-N	301.350	0.467	0	1	DCAF	
COC(=O)/C=C/c1c2n(c3ccccc13)C[C@@H](O)CNC2=O	169352576	BYBITMRRTXRVPG-FGEFZZPRSA-N	300.314	0.932	0	1	DCAF	
N[C@]1(c2nc3ccc(CN4CCOCC4)cc3[nH]2)CCOC1	587248297	LYDQHXCVITVZAH-MRXNPFEDSA-N	302.378	0.969	0	1	DCAF	
CC(=O)O[C@H]1C=CC(=O)O[C@H]1[C@@H]1[C@H](C)[C@]2(O)C=CC=C[C@H]1O2	1857562286	NCXFWJLAEBFDMA-OBKPYVCOSA-N	306.314	0.865	0	1	DCAF	
CC1(C)C=Cc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)cc2O1	2356334093	ZDTLTCGJNPLIIV-APIJFGDWSA-N	308.330	0.689	0	1	DCAF	
CC1=CC[C@](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)(C(C)C)CC1	2356349217	XPGTUBASZXRFTI-YUDUXTHKSA-N	316.394	0.328	0	1	DCAF	
CC(C)NC(=O)[C@H]1CN2CC[C@H]1C[C@H]2Cn1cc(CO)nn1	2356568183	GUAWPGJHRPITKA-UBHSHLNASA-N	307.398	0.005	0	1	DCAF	
C[C@H](CO)[C@@H]1CC[C@@H]2C(=O)c3cc(O)ccc3O[C@]2(O)C1=O	2356583576	YNHPWMXJGUOPOK-RBCXLEQOSA-N	306.314	0.880	0	1	DCAF	
O=C1c2cc3c(cc2[C@@H]2[C@H](O)[C@H](O)C[C@H]4CCN1[C@H]24)OCO3	2356593344	IFPUERIWYQEXME-IBHBJSKFSA-N	303.314	0.469	0	1	DCAF	
CCn1c(=O)n(CC(=O)N2CCCC2)c(=O)c2ccccc21	197571605	IRVBWBGMMNHBGU-UHFFFAOYSA-N	301.346	0.806	0	3	DCAF	
CC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3ccco3)CCN2C1=O	2356392643	KSPCHNZNJIHRFY-VWYCJHECSA-N	305.334	0.277	0	1	DCAF	
NS(=O)(=O)c1cn(CC(=O)c2ccc(F)cc2)ccc1=O	64553721	XNMFNEMBFZSOEO-UHFFFAOYSA-N	310.306	0.518	0	1	DCAF	
Nc1nc(NC2CC2)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)S3)c2n1	27620277	NOZHCNBZSZHKPW-IWSPIJDZSA-N	322.394	0.340	0	1	DCAF	
CCCCCC[C@]1(C)O[C@@H]2[C@@](O)(C(=O)N[C@@]2(O)C(C)C)C1=O	2356747501	ZTFGMRBFFSNYSL-SLBVQIDZSA-N	313.394	0.889	0	1	DCAF	
Cc1ccc(-c2cnc3c(n2)N(C)S(=O)(=O)N=C3N)cc1	26976228	TVPOFBLINPBLST-UHFFFAOYSA-N	303.347	0.852	0	1	DCAF	
COc1cc(/C=C/C(=O)O)cc(OC)c1OS(=O)(=O)O	70455201	KJWQVTFGBFEXMV-ONEGZZNKSA-N	304.276	0.983	0	1	DCAF	biogenic,in-vitro
O=C(O)CN1N=C2c3ccccc3CCC[C@@H]2[C@@H](C(=O)O)C1=O	49893320	XNHGNZKSZVPBDH-DGCLKSJQSA-N	316.313	0.971	0	1	DCAF	
CCOC(=O)CCNc1nc(N2CCN(C)CC2)ncc1C	82202552	JIXAPZBNEDHAJP-UHFFFAOYSA-N	307.398	0.902	0	1	DCAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NCC1CC1	95904317	MQVWIFZUWSBIEA-BFHYXJOUSA-N	308.378	0.113	0	1	DCAF	
Nc1nc(O)c2nc(CCn3ccc(C(F)(F)F)n3)[nH]c2n1	587117560	DNRAWLDJENZXTM-UHFFFAOYSA-N	313.243	1.099	0	1	DCAF	
O=c1nc(S(=O)(=O)Cc2ccccc2)[nH]c2nc(O)[nH]c12	13756635	RTIQBDNKDAPDNM-UHFFFAOYSA-N	306.303	0.326	0	1	DCAF	
CCOC(=O)CNC(=O)COC(=O)c1ccccc1OC(C)=O	27849362	RENNXOTVYDMFOD-UHFFFAOYSA-N	323.301	0.448	0	1	DCAF	
N[C@@H](CC[P@@](=O)(O)[C@H](O)c1ccc([N+](=O)[O-])o1)C(=O)O	34962086	NZIOSFAHAYLFRF-CDUCUWFYSA-N	308.183	0.251	0	1	DCAF	
O=C(O)[C@@H]1CN([C@H](c2ccccc2)P(=O)(O)O)CCN1	36294074	IQVRRMXXZQMFLA-QWRGUYRKSA-N	300.251	0.221	0	1	DCAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCN(C)C)S[C@H]12	59316235	CMFLYEJWVNUDPG-MATHAZKKSA-N	318.420	0.447	0	1	DCAF	
CCS(=O)(=O)N(C)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1	149033863	WOGFXVZMFBBRSN-SNVBAGLBSA-N	309.395	0.818	0	1	DCAF	
CCOC(=O)[C@@H](NC(=O)c1cccc(NC=O)c1O)[C@@H](C)O	2356383603	RXPVGQMHHCYAKH-KCJUWKMLSA-N	310.306	0.003	0	1	DCAF	
O=C(CNC(=O)c1cc2ccccc2s1)N[C@@H]1COCC1=O	26147177	GDNXFYJYVVWEAK-SNVBAGLBSA-N	318.354	0.715	0	1	DCAF	
CC(=O)N[C@H](Cc1ccccc1)C(=O)NC/C=C/S(C)(=O)=O	26013164	BSAKAFIUGPKKHJ-OAUONFCTSA-N	324.402	0.408	0	1	DCAF	
CCOC(=O)C[C@]1(N)C[C@@H]2c3ccccc3OC(=O)[C@@H]2C(=O)N1	73351332	FMKAEKHRUPXDIR-HICWGWBUSA-N	318.329	0.434	0	1	DCAF	
Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)s1	13604661	VKQMRHFTBNLVND-HOSYDEDBSA-N	324.358	0.214	0	1	DCAF	
O=c1cc(CCc2ccccc2)oc2c1[C@@H](O)[C@@H](O)[C@H](O)[C@H]2O	33831952	CWMIROLCTHMEEO-LVQVYYBASA-N	318.325	0.227	0	1	DCAF	biogenic,in-vitro
CC(C)[C@H]1CN(c2ccncc2)C[C@@H]1NS(=O)(=O)N(C)C	91645213	KVSQVKUVKZSFQB-KGLIPLIRSA-N	312.439	0.938	0	1	DCAF	
O=C1c2ccccc2S(=O)(=O)[C@@H]2C=C(c3nnn[nH]3)C=C[C@H]12	169339061	UKDNZOMHGBGVQB-CMPLNLGQSA-N	314.326	0.808	0	1	DCAF	
O[C@@H]1[C@@H](NCc2cccs2)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1	2356295666	ICOLJDSFFXCHPG-MLGHIDQZSA-N	308.363	0.155	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@H]1C[C@@]2(O)C[C@@H](OC2=O)[C@H]1O	2356488613	UDRNBJSMWYQCNZ-CQJJVWNLSA-N	320.297	0.128	0	1	DCAF	
N[C@H]1C[C@@H](N)[C@H](O)C[C@@H]1C(=O)Nc1ccc(-c2cnco2)cc1	40479436	HLUZSKIIXGWMFC-IGQOVBAYSA-N	316.361	0.706	0	1	DCAF	
NC(=O)[C@H](Cc1cccs1)NC(=O)[C@@H](N)Cc1ccccc1	45369465	AJKMRCMTERIZBE-KBPBESRZSA-N	317.414	0.831	0	1	DCAF	
CC(C)C(=O)O[C@@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)C12CC2	64454372	RECDEVUOYKVSAU-IRUJWGPZSA-N	323.349	0.063	0	1	DCAF	
OC[C@@H](O)[C@H](O)c1nc2ccc(F)c(Br)c2[nH]1	586887792	GCSHZXALCGVEQS-MUWHJKNJSA-N	305.103	0.851	0	1	DCAF	
CN1C(=O)C2=C(Nc3ccccc3)NN[C@@H]2N2C1=N[C@@H]1CCC[C@@H]12	653697685	QZAMDCUPSBOULX-TYNCELHUSA-N	324.388	0.809	0	1	DCAF	
CC(=O)NCCNC(=O)c1nn(C)c2c1COc1ccccc1-2	1857577952	IJLCHNCPLHHMNB-UHFFFAOYSA-N	314.345	0.845	0	1	DCAF	
CNC(=O)c1ccc2[nH]c(=NCCN3CCOCC3)[nH]c2c1	1911572676	FGXNMKUHZSMKFA-UHFFFAOYSA-N	303.366	0.089	0	1	DCAF	
NS(=O)(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1	13799048	GHWHXMPMISUJJM-UHFFFAOYSA-N	303.299	0.530	0	1	DCAF	
CN/C(=C\[N+](=O)[O-])NCc1n[nH]c(-c2ccc(CN(C)C)o2)n1	26283157	KDDCNZALJDSOPA-XYOKQWHBSA-N	321.341	0.511	0	1	DCAF	
CN(CC(=O)O)C(=O)[C@@H](N)CCC(=O)OCc1ccccc1	38420315	YKMCJZILBQVGMM-LBPRGKRZSA-N	308.334	0.380	0	1	DCAF	
C[C@@H](NS(=O)(=O)N(C)C)c1nc2c(C(N)=O)cccc2[nH]1	40412512	RYLVEYRGUVPSIK-SSDOTTSWSA-N	311.367	0.119	0	1	DCAF	
CCOC(=O)C[C@@]1(N)C[C@@H]2c3ccccc3OC(=O)[C@@H]2C(=O)N1	73351333	FMKAEKHRUPXDIR-AKWBHNSASA-N	318.329	0.434	0	1	DCAF	
OC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@H]1O	253682388	IALLUPYYCOTCMB-IDYQGWRLSA-N	312.387	0.233	0	1	DCAF	
O[C@H]1[C@H](n2ccnc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccc1	2356312679	DCICYRZNLVFZBX-CWVYHPPDSA-N	301.346	0.699	0	1	DCAF	
O=C(O)[C@]1(O)C[C@H](O)[C@@H](O)[C@H](OCC=Cc2ccc(O)cc2)C1	2356501770	MJRRVXXKDXXMHS-NHIYQJMISA-N	324.329	0.122	0	1	DCAF	
OC[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)[C@H](O)[C@@H]1O	2356647196	FBCBBVAHCYDTAJ-SYEHKZFSSA-N	305.296	0.898	0	1	DCAF	
CC1(C)O[C@@H]2[C@H](O[C@@H]([C@@H](O)CO)[C@H]2OC(=O)C2CCCC2)O1	26851348	HDNFFDDECSKUTB-BYNIDDHOSA-N	316.350	0.318	0	1	DCAF	
Cc1noc(C)c1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@H](O)[C@@H]1O	2356319879	OIWHTDVLJHIXCN-VIRABCJISA-N	317.345	0.694	0	1	DCAF	
COC(=O)c1cc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cn1	587969964	CMNPUAXDFYTUJI-AYMMMOKOSA-N	305.246	0.243	0	1	DCAF	
COc1ccc(OC[C@@H](O)Cn2cnc3c(N)ncnc32)cc1	169318232	PVSFFTYFKKXKCU-JTQLQIEISA-N	315.333	0.857	0	1	DCAF	
O=C(O)/C=C\C(=O)NCCN1C(=O)C[C@H](c2ccccc2)C1=O	169332899	OJKAZOTUJBNMCY-ZHRWSRJISA-N	316.313	0.286	0	1	DCAF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccnc(N)c2[nH]1	587203452	JPHCIPLXNTWNNA-VIFPVBQESA-N	304.354	0.619	0	1	DCAF	
Cc1ccc(OCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	1772641361	VWGKDBRCUTZMDX-UHFFFAOYSA-N	314.345	0.858	0	1	DCAF	
CN1CCN([C@@H]2CN(Cc3ccccc3)S(=O)(=O)C2)CC1	96021060	NBGNLUWTRNMIIH-OAHLLOKOSA-N	309.435	0.448	0	3	DCAF	
Nc1nc2ccc(OC[C@@H](O)CN3CCCCC3)cc2[n+]([O-])n1	34172026	HUBUUZXRYIRXBV-NSHDSACASA-N	319.365	0.071	0	1	DCAF	
CN1[C@H](C(=O)NCc2ccccc2Cl)CCS1(=O)=O	95565885	BURKYSIPRJAMNT-NSHDSACASA-N	302.783	0.990	0	1	DCAF	
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](O)C[C@@H]1C(=O)O	95617801	XMEUQXQNFRSXLF-MPKXVKKWSA-N	317.345	0.084	0	1	DCAF	endogenous,in-man
COC(=O)C[C@H]1C=C[C@H](NC(=O)c2ccccc2)[C@H](CO)O1	95675459	GVTOYTHYWUUIIC-RDBSUJKOSA-N	305.330	0.664	0	1	DCAF	
O=C(CO)N1CCC[C@@]12CCN(c1ncnc3[nH]ccc13)C2	143586962	HUZAHBAYASGOJW-HNNXBMFYSA-N	301.350	0.522	0	1	DCAF	
Oc1nc(O)c2cc3c(nc2n1)CC[C@H](N1CCOCC1)C3	587558986	VQSCXFLXSWJKLW-JTQLQIEISA-N	302.334	0.626	0	1	DCAF	
CCOC(=O)C1(C(F)(F)F)N=C(N(C)C)OC(N(C)C)=N1	3653142	RYFMPOZXVSNBQD-UHFFFAOYSA-N	310.276	0.674	0	3	DCAF	
CC(=O)Nc1ccc(C[n+]2csc(CCO)c2C)c(N)n1	29125674	IIDHFPRCUXZGGE-UHFFFAOYSA-O	307.399	0.863	0	1	DCAF	
CCCCCS(=O)(=O)CC(P(=O)(O)O)P(=O)(O)O	95585681	IOMAKMYJEOTXKE-UHFFFAOYSA-N	324.228	0.273	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NC2CCC2)[C@H]1O)c1ccc(F)cc1	2356307890	BODWNPWFRQYGKF-SOUVJXGZSA-N	308.353	0.826	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2ncc[nH]2)[C@H]1O)c1cccs1	2356322558	PDMZEJHPOWGWHD-GBIKHYSHSA-N	322.390	0.119	0	1	DCAF	
N=C1NC(=O)C(=C2CCNC(=O)c3[nH]cc(Br)c32)N1	2356473323	BGQVVTJSMBYUHC-UHFFFAOYSA-N	324.138	0.276	0	1	DCAF	
CN1CN(Cc2ccccc2)CN(C[C@H](O)/C=C/CO)C1=O	206394475	XBKWZAQNISFGAV-SBJJXXPASA-N	305.378	0.680	0	3	DCAF	
CC(=O)N1C(=O)[C@@H](C)[C@@H]2[C@@H]1CCN2C(=O)C(=O)c1cccn1C	13471517	SLJPLTAPFYPICG-XHVZSJERSA-N	317.345	0.202	0	1	DCAF	
C[n+]1cc(O)c(-c2c3c(O)ccnc3n3c(N)nccc23)nc1N	14827628	DVFGBCFKUZPOMS-UHFFFAOYSA-O	324.324	0.345	0	1	DCAF	
CCc1cc(=O)oc2nc(OCc3ccnnc3)[nH]c(=O)c12	73224797	XVNFZONKMSTWIZ-UHFFFAOYSA-N	300.274	0.808	0	1	DCAF	
C[C@H]1COC(=O)CC=C[C@@H](C)[C@@H]2C=C[C@H](O)[C@@H](COC1=O)O2	253986664	AOMFZMKHFOCBRU-IKOXMDCHSA-N	310.346	0.989	0	1	DCAF	
COC(=O)C1=C(C)N[C@]2(C)O[C@](C)(O)[C@H](C(C)=O)[C@]12C(C)=O	254130793	GUXWHVKCXPPRLQ-MHEUCROKSA-N	311.334	0.272	0	1	DCAF	
Cn1ccc(C(=O)N2C[C@H]3OCCN(CC4CC4)C[C@@H]3C2)n1	299842627	WBNIPXLKBJPZSO-UKRRQHHQSA-N	304.394	0.603	0	1	DCAF	
CC(=O)NCCNC(=O)c1[nH]c(-c2cccs2)nc(=O)c1O	473082986	ALUVCLPPWQSXKB-UHFFFAOYSA-N	322.346	0.070	0	1	DCAF	
Cn1nccc1CS(=O)(=O)Cc1nc2cc(N)c(N)cc2[nH]1	586923490	NJQJTXDMLZHDCP-UHFFFAOYSA-N	320.378	0.576	0	1	DCAF	
CC(C)NC(=O)[C@@H]1O[C@H](CCN2CCOCC2)CC[C@@H]1O	2356829390	IXZGMGGZGMIGOM-MELADBBJSA-N	300.399	0.142	0	1	DCAF	
CCO[P@](=O)(O)COCCn1cnc2c(O)nc(N)nc21	6411124	PERFIQYTXCWMBE-UHFFFAOYSA-N	317.242	0.310	0	1	DCAF	
O=C(O)CN1CC[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)C1=O	26577000	GIJLWESQACPTDV-OLZOCXBDSA-N	320.345	0.348	0	1	DCAF	
CCCCCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO	96917896	WLPBWIFCQQFDPO-ZDUSSCGKSA-N	302.415	0.569	0	1	DCAF	
C/C(=C/C=C\[C@H](C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	97759148	VZFRNCSOCOPNDB-XXIUYNSPSA-N	311.334	0.973	0	1	DCAF	in-vitro
O=C(O)C(=O)Nc1ccc(Cl)c2[nH]c(C(=O)O)cc(=O)c12	169323063	CKRDNGGAZXSDAD-UHFFFAOYSA-N	310.649	0.903	0	1	DCAF	
CC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1	238772558	UKJVKWLSTKFOIF-QBOXMOKDSA-N	312.318	0.047	0	1	DCAF	
CC[C@H]1C(=O)NN=C2COc3ccc(NC4CNC4)cc3N21	299819628	AWPADHROBZIQEE-NSHDSACASA-N	301.350	0.491	0	1	DCAF	
COC(=O)CC[C@@H](C(=O)OC)c1ccc2c(O)nc(O)nc2n1	587559781	NXMDVEOQEZUACN-SSDOTTSWSA-N	321.289	0.646	0	1	DCAF	
C[C@]1([C@@H](O)CO)N[C@H](C(=O)C(F)(F)F)Cc2ccccc21	962728263	DKTYUMKPWCKQCQ-GVXVVHGQSA-N	303.280	0.901	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccncc2F)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356297409	TYHDEJUBDNANLI-RYPNDVFKSA-N	320.324	0.233	0	1	DCAF	
Cc1noc(C)c1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@H](O)[C@H]1O	2356319877	OIWHTDVLJHIXCN-DDHJSBNISA-N	317.345	0.694	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O	2356287769	PRSLNLIIHSMMBC-SUNKGSAMSA-N	310.398	0.180	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1cccnc1	58491964	PGAGSPWHPNHQCY-QSWPVVRKSA-N	309.325	0.780	0	1	DCAF	
CCN(CC)C[C@H](O)CN1C(=O)C2=C(SCCS2)C1=O	103279269	HHUAJPHFSQQJLC-VIFPVBQESA-N	316.448	0.750	0	1	DCAF	
S=C(CSC(=S)N1CCOCC1)N1CCOCC1	45318398	YVXPQSDJFWPICX-UHFFFAOYSA-N	306.478	0.996	0	1	DCAF	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)NC1CCC1	95903588	XFXJILUOKJEPJR-KFWWJZLASA-N	324.421	0.870	0	1	DCAF	
Cc1ccc(-c2n[nH]c(NC(=O)[C@@H]3CCC(=O)NN3)n2)s1	618013589	SRISMVPRZGAYQD-ZETCQYMHSA-N	306.351	0.563	0	1	DCAF	
C[C@@H]1Cc2nc3nc(O)nc(O)c3cc2[C@@H](C(=O)O)[C@H]1C(=O)O	587561608	SXEJLGYGJCPDSN-STKFJXASSA-N	319.273	0.497	0	1	DCAF	
CN(C)S(=O)(=O)CCc1nc2ccc([C@H](N)N=O)cc2[nH]1	586931840	LXKKXQPALADLKZ-GFCCVEGCSA-N	311.367	0.721	0	1	DCAF	
BC(=O)N[C@H](CC(C)C)C(=O)N[C@@H]1c2ccsc2C(=O)[C@@H]1O	195774404	CAHULOIFKJSUAG-OPRDCNLKSA-N	322.195	0.220	0	1	DCAF	
CCCN[C@@H]1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1	1772610680	QLQTUEDKHBEEJG-SNVBAGLBSA-N	315.377	0.876	0	1	DCAF	
CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1N1CCCCCCC1	14944938	HEXKMBDBYKKIII-RRFJBIMHSA-N	309.410	0.868	0	1	DCAF	
CCC1CCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)CC1	14944950	ZMKUNMGXTLXQDD-RRFJBIMHSA-N	309.410	0.724	0	1	DCAF	
CCCC/N=c1/c(N2CCN(C(=O)OCC)CC2)c(O)c1=O	101636564	NOVHCHYWTFIIPV-WJDWOHSUSA-N	309.366	0.607	0	1	DCAF	
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1n1c(Cc2ccccc2)n[nH]c1=O	102947491	GSTNNBSMXDUVBT-CHWSQXEVSA-N	324.340	0.749	0	1	DCAF	
OC[C@@H]1N[C@@H](CCCCc2cc(F)cc(F)c2)[C@H](O)[C@H]1O	299836488	GZHGGBXCNHLRJN-AJNGGQMLSA-N	301.333	0.732	0	1	DCAF	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)Nc1cn[nH]c1	618013128	BJPLUDJIQMDHJM-PXWWUCIGSA-N	314.349	0.556	0	1	DCAF	
CN(C)S(=O)(=O)c1cccc(-c2ccn(CC(=O)O)n2)c1	957912712	SDFINCRBWMKZDG-UHFFFAOYSA-N	309.347	0.885	0	1	DCAF	
CO[C@@H]1CO[C@@H]2[C@@H](NS(=O)(=O)c3cccs3)CO[C@H]12	4222784	QCAQPXUDQWVCGP-SCVMZPAESA-N	305.377	0.208	0	1	DCAF	biogenic
COCCOc1ccc(C[C@H]2CNC(=N)NC2=N)cc1OC	13757883	DWSNVSKRUMWIJX-NSHDSACASA-N	306.366	0.984	0	1	DCAF	
COc1cc(O)c2c(c1)[C@H](O)[C@H]1C[C@](C)(O)[C@H](O)C[C@@H]1C2=O	14722822	GYPNJHLHXZTDFI-AGMUGAOZSA-N	308.330	0.769	0	1	DCAF	
CCc1nc(C(=O)N[C@H](CO)CSCNC(C)=O)cs1	82071046	ZVIQKWNNBGTVMW-SECBINFHSA-N	317.436	0.623	0	1	DCAF	
O=C1[C@H]2CN(c3ncccn3)C[C@@H]2CN1CCN1CCCC1	299843543	TZVLSDIQTXHHLD-KBPBESRZSA-N	301.394	0.467	0	1	DCAF	
COC(=O)CC[C@H](N)c1nc2ccc(-n3cnnn3)cc2[nH]1	587259894	OSMAHKDEYCIQHA-VIFPVBQESA-N	301.310	0.492	0	1	DCAF	
CNC[C@@H](O)COc1ccc(S(=O)(=O)NC(C)C)cc1	1857536420	PGCNVKQVYOVMQG-LLVKDONJSA-N	302.396	0.332	0	1	DCAF	
O=C([C@@H]1O[C@H](CCN2CCOCC2)CC[C@@H]1O)N1CCCC1	2356317705	MBXIMJVRCPBNJI-SOUVJXGZSA-N	312.410	0.240	0	1	DCAF	
COC(=O)C(C)=C1C(=O)O[C@@]2(C)[C@H]([C@@H]1O)[C@@](C)(CO)[C@H]1C[C@H]12	2356434609	XZJWQSHQHLHWSV-PJJGRJOGSA-N	310.346	0.417	0	1	DCAF	
CN1CCN(C(=O)C2=NO[C@]3(C2)C(=O)Nc2ccccc23)CC1	95570826	DFBXPIDFXALZJA-INIZCTEOSA-N	314.345	0.384	0	3	DCAF	
OC[C@H]1O[C@@H](n2cnc3c(NC4CCC4)ccnc32)[C@H](O)[C@@H]1O	32016593	BFAZOYNYIUQLKY-BPGGGUHBSA-N	320.349	0.007	0	1	DCAF	
CN(C)C(=O)CCC(=O)N1CCc2cccc3c2[C@@H]1CNC3=O	45350609	HRFMEINHGNOYPO-ZDUSSCGKSA-N	315.373	0.724	0	1	DCAF	
NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(-c4ccccc4)cc32)N1	82150443	DYVWXTNYDWBPMQ-RAXLEYEMSA-N	321.340	0.971	0	1	DCAF	
CCc1c(Sc2ccccc2)n(OCCO)c(=O)[nH]c1=O	98081873	WCLBWPFXYDPASJ-UHFFFAOYSA-N	308.359	0.671	0	1	DCAF	
Cc1cc(C)c2c(c1)N(C(=O)[C@@H]1NC(=O)NC(=O)[C@@H]1N)CCC2	618012966	KMHCAUOFQUTIIR-CHWSQXEVSA-N	316.361	0.118	0	1	DCAF	
Cc1nnc(-c2cnc(Oc3ccc4c(c3)B(O)OC4)cn2)o1	473127270	AUYIWGGICLIYNG-UHFFFAOYSA-N	310.078	0.845	0	1	DCAF	
CCC/C=C/C=C/[C@@H]1C=C[C@@H](O)[C@@H](O)[C@]12C(=O)O[C@](C)(O)[C@@H]2O	653852886	AYLNONFLEIPHJO-NCCAEEAXSA-N	324.373	0.419	0	1	DCAF	
NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(F)c1	13799063	XPNLSGVFLWAZQO-UHFFFAOYSA-N	321.289	0.669	0	1	DCAF	
CC(/C=C/C1CC1)=C\[C@H]1[C@H](O)[C@@](C)(O)[C@H]2[C@H](O)[C@@H](O)CCN12	1857635459	ZKDRGUVGLKBOFL-FENXDROVSA-N	309.406	0.189	0	1	DCAF	
O=C1N[C@@H](C(=O)NCCO[N+](=O)[O-])[C@@H](c2ccccc2)S1	29321283	YDVAMNIFSXOGPN-NXEZZACHSA-N	311.319	0.877	0	1	DCAF	
CCC/C=C\c1nc2c(N)ncnc2n1[C@H]1C[C@H](O)[C@@H](CO)O1	28759404	FQMJWKUFTCWRMY-ZLWSJPTFSA-N	319.365	0.863	0	1	DCAF	
Nc1nnc(CS(=O)(=O)C2=NNC[C@H]2c2ccccc2)s1	1772578337	YUWQVDFQPCQBDU-VIFPVBQESA-N	323.403	0.736	0	1	DCAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)C[C@@H]1CO	1772587868	ADUJCKRFOMFHAE-GFCCVEGCSA-N	316.354	0.039	0	1	DCAF	
CC(C)=CCC[C@H](C)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15120819	BGAILLKFXBSPRD-DERJNBNXSA-N	318.410	0.576	0	1	DCAF	endogenous,in-man
O[C@@H]1[C@@H](C=CF)O[C@@H](n2cnc3c(NC4CC4)ncnc32)[C@@H]1O	1857622176	RPTSPTQGINFZJQ-IDTAVKCVSA-N	321.312	0.503	0	1	DCAF	
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCOCC1	6998611	OXGBRAUURXVNAI-UHFFFAOYSA-N	316.379	0.829	0	3	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@@H]1O	2356287768	PRSLNLIIHSMMBC-MJVIPROJSA-N	310.398	0.180	0	1	DCAF	
CCN(C)c1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)S1	27622731	SZTQIINOWFXPOD-HLTSFMKQSA-N	324.410	0.222	0	1	DCAF	
N[C@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@H]1CO	95571012	UZCFPAZMYSFTCU-HUBLWGQQSA-N	303.366	0.597	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2ccc(Br)c(F)c2[nH]1	586893669	WIOJCHKKCIEYKM-JGVFFNPUSA-N	319.086	0.943	0	1	DCAF	
N=C(N)NCCC[C@H](NC[C@H]1CCc2ccccc2C1)C(N)=O	13440166	WXNIDMDUUHBNTE-WFASDCNBSA-N	317.437	0.498	0	1	DCAF	
C/C(=C\C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	13515296	VZFRNCSOCOPNDB-LNVQSPMDSA-N	311.334	0.973	0	1	DCAF	
COc1c(C)c2c(c3c1C(=O)O[C@@H]3O)[C@H](O)[C@@H](C(C)(C)O)CO2	14723137	HPUVYIYNRKEMMI-OXSLBIJZSA-N	324.329	0.978	0	1	DCAF	biogenic
Cn1c(=O)c2c(nc(-c3ccc(C(=O)O)cc3)n2C)n(C)c1=O	28238962	XMTBHFPDEWASSD-UHFFFAOYSA-N	314.301	0.336	0	1	DCAF	
O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@H](C(=O)O)C[C@@H](O)[C@H]1O	29226803	BZATVPJHIBQLGI-DUWCPARQSA-N	322.313	0.534	0	1	DCAF	
CN1CN(C/C=C/C(=O)O)C(=O)N[C@@H](Cc2ccccc2)C1=O	34804766	KTSVVWZTTDBBMX-LJLILKBBSA-N	317.345	0.680	0	1	DCAF	
CCN(C)c1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)S1	40741485	SZTQIINOWFXPOD-CIUDSAMLSA-N	324.410	0.222	0	1	DCAF	
O=C(Nc1ccccn1)c1nc[nH]c1C(=O)N1CCC(O)CC1	96910871	GZJIOJADRVOCNQ-UHFFFAOYSA-N	315.333	0.654	0	1	DCAF	
C[C@@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cncnc2[nH]1	586959573	RRWUURWRZJHWEJ-CYBMUJFWSA-N	319.346	0.822	0	1	DCAF	
CC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)[C@H](CO)C1	1772587656	NGMPWOTUWWGYQO-LBPRGKRZSA-N	316.354	0.039	0	1	DCAF	
Cn1ccnc1CN1C(=O)CO[C@@H]2CN(C3CCOCC3)C[C@H]21	2356374909	JYNKHXJUDKFQRE-ZIAGYGMSSA-N	320.393	0.011	0	1	DCAF	
CC(=O)Oc1ccccc1C(=O)O[C@@H]1CO[C@@H]2[C@@H](O)CO[C@H]12	40860122	NSZSKBVMZCOOIC-IGHBBLSQSA-N	308.286	0.296	0	1	DCAF	
N[C@@H](Cc1ccccc1)[P@](=O)(O)C[C@H](CC(=O)O)C(=O)O	66167059	HUMGCALEJILOSC-WDEREUQCSA-N	315.262	0.960	0	1	DCAF	in-vitro
CCCn1/c(=N\NCC(=O)O)n(C(=O)C(=O)O)c2ccccc21	100900181	MDAQFJQSNWYZOE-JQIJEIRASA-N	320.305	0.068	0	1	DCAF	
CC(=O)N1CC[C@H]2CN(Cc3ccncc3)S(=O)(=O)[C@@H]2CC1	299841701	BYUPGTXUBDBFQR-LSDHHAIUSA-N	323.418	0.854	0	1	DCAF	
CS(=O)(=O)Nc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cc1	586950839	NQFBQYNYLMARNL-UHFFFAOYSA-N	320.334	0.679	0	1	DCAF	
O=C(CCCS(=O)(=O)c1ccccc1)N=c1ccnc(O)[nH]1	1857580615	VEAMEHIIDCYRJG-UHFFFAOYSA-N	321.358	0.797	0	1	DCAF	
CC(C)C[C@@H](NC(=O)CCC(=O)O)C(=O)NCCCCN	2356784753	PYOHXSMHFJQYIR-LLVKDONJSA-N	301.387	0.237	0	1	DCAF	
NC1=N[C@]23CCCN2C(=O)c2[nH]cc(Br)c2[C@H]3N1	13450499	YVIYYIINOVTGCN-LDYMZIIASA-N	310.155	0.682	0	1	DCAF	biogenic
Cc1ccc[n+](CC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)c1	26282424	VLWIEOSVEUMGDQ-OIMNJJJWSA-O	317.365	0.479	0	1	DCAF	
CC1(C)S[C@H]2[C@H](NC(=O)c3ccccc3)C(=O)N2[C@@H]1C(=O)O	26508598	LWLBKAXKNGTFAY-BREBYQMCSA-N	320.370	0.932	0	1	DCAF	
COC(=O)n1cc(F)c(=O)n(C(=O)c2ccccc2C)c1=O	28762178	QJKCTHWDQQGXEK-UHFFFAOYSA-N	306.249	0.761	0	1	DCAF	
CCC(=O)OC[C@@H](Cn1cnc2c(N)ncnc21)OC(=O)CC	34819322	AOYXYIHTMBLUFL-SECBINFHSA-N	321.337	0.684	0	1	DCAF	
OC[C@H]1[C@@H]2O[C@H]3[C@@H](OC[C@@H]13)[C@H]2n1cnc2c(Cl)ncnc21	100831575	DKBUEWAGGHLTBQ-LAXABLGQSA-N	308.725	0.425	0	1	DCAF	
NC(=O)c1cccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc12	586929804	JWIHOMLCQOPWKS-UHFFFAOYSA-N	305.319	0.304	0	1	DCAF	
COC(=O)[C@]1(O)C(=O)[C@H](C)[C@@H]2Oc3cccc(O)c3C(=O)[C@@H]21	2356603094	XYPBPLZXRNQQJN-ASWRLYGBSA-N	306.270	0.075	0	1	DCAF	
O=C1N=C(N2CCC[C@H](CO)C2)N/C1=C\c1ccc(O)cc1	6511929	QATKHRHCBVOOIM-QENILXLESA-N	301.346	0.923	0	1	DCAF	
O=[P@]1(O)OC[C@H]2O[C@H](n3ncc4ccccc43)[C@H](O)[C@@H]2O1	27520711	LLARZPIXBXTOMW-KKOKHZNYSA-N	312.218	0.810	0	1	DCAF	
Cc1ccc(-c2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)s1	27525949	VKQMRHFTBNLVND-CKYFFXLPSA-N	324.358	0.214	0	1	DCAF	
CNC(=O)[C@@H](c1csnn1)S(=O)(=O)c1ccc(F)cc1	40577091	HACILFUCKPQHHY-SNVBAGLBSA-N	315.351	0.938	0	1	DCAF	
CC(C)n1c(=O)c(NC(=O)c2ccncc2)c2n(c1=O)CCN2	82224097	RCGRQJJOFUITCD-UHFFFAOYSA-N	315.333	0.664	0	1	DCAF	
O=C(CCCC(=O)NCc1cn([C@H](F)CF)nn1)NCCF	219949853	PAUKPLCOOPJHKL-JTQLQIEISA-N	321.303	0.588	0	1	DCAF	in-vitro
CCCC=CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@]12C(=O)O[C@](C)(O)[C@H]2O	2356327476	AYLNONFLEIPHJO-SGXNCSQFSA-N	324.373	0.419	0	1	DCAF	
CCC(C)=COc1ccc(C[C@@H]2NC(=O)[C@H](CO)NC2=O)cc1	2356487730	JSUUDYDMJBXBJC-GJZGRUSLSA-N	318.373	0.897	0	1	DCAF	
CC=C1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=C(O)O[C@H](O[C@H]12)[C@H]43	2356622765	MAYQTWHKRDIUQG-SFGBXZFWSA-N	306.270	0.728	0	1	DCAF	
COc1cc(OC)n2s/c(=N\C(=O)c3cccnc3)nc2n1	28565454	RLVAFWPVXNZEFZ-SSZFMOIBSA-N	317.330	0.944	0	1	DCAF	
Nc1ncc2[nH]c(-c3ccc(CS(N)(=O)=O)cc3)nc2n1	586929337	AXBYYNIJHNWCDR-UHFFFAOYSA-N	304.335	0.391	0	1	DCAF	
O=C(O)CC[C@H](CC(=O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)O	13529725	SWLXVHJNQLQVLL-HTQZYQBOSA-N	318.278	0.467	0	1	DCAF	
O=C(CC[C@@H](CC(=O)C(=O)O)C(=O)O)NOCc1ccccc1	95593890	NBXOUCOLSDEMQP-NSHDSACASA-N	323.301	0.759	0	1	DCAF	
CN1C[C@@]2(O)OCc3cc4c(cc3[C@]23C=C[C@@H](O)C[C@H]13)OCO4	238738898	SJLHMPKOJFHXQA-PWBULWKKSA-N	317.341	0.507	0	1	DCAF	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2c[nH]c(=N)[nH]c-2n1	586961451	JEYIKRAAAQRRKJ-BYPYZUCNSA-N	304.339	0.648	0	1	DCAF	
CN1C(=O)[C@H](O)[C@](O)(c2ccccc2)[C@H]1[C@H](O)c1ccccc1	2356578578	WZPIYCQCEDMSNH-CBZIJGRNSA-N	313.353	0.809	0	1	DCAF	
O=S1(=O)c2ccc(N3CCC[C@@H]3CO)cc2O[C@@H]2CCN1C2	96019193	WOSKILJGTHIXLB-CHWSQXEVSA-N	324.402	0.803	0	3	DCAF	
CCOC(=O)[C@@]1(C)N[C@@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21	19526794	PVFHPTHINWHKPS-BUWBCJGYSA-N	320.345	0.867	0	1	DCAF	
Cc1cc(O)cc(C)c1-c1nc2c([nH]1)c(=O)n(C)c(=O)n2C	26014422	QDVLGXHRLYOKBK-UHFFFAOYSA-N	300.318	0.950	0	1	DCAF	
CCn1cc(-c2nnc(S)n2N)c(=O)c2ccc(C)nc21	72180486	SIPWJUZGSUTBOI-UHFFFAOYSA-N	302.363	0.986	0	1	DCAF	
O=C(O)C[C@H]1C=C[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1	95675907	IZNXMLLZVKASMZ-FRRDWIJNSA-N	306.318	0.967	0	1	DCAF	
N[C@@H](CC[P@@](=O)(O)[C@@H](O)c1ccccc1C(=O)O)C(=O)O	143745144	VCDHWYDBOIPEID-JOYOIKCWSA-N	317.234	0.448	0	1	DCAF	
CC(C)CC[C@H](N[C@H](C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)O	253848687	AXVDQOXRBHQTCS-WOPDTQHZSA-N	314.382	0.930	0	1	DCAF	
COC(=O)CC[C@H](C(=O)OC)c1ccc2c(O)nc(O)nc2n1	587559782	NXMDVEOQEZUACN-ZETCQYMHSA-N	321.289	0.646	0	1	DCAF	
COC(=O)c1cc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2cn1	587969973	CMNPUAXDFYTUJI-PSVAKVPMSA-N	305.246	0.243	0	1	DCAF	
Cc1cnc(CNC(=O)c2csc(COCCO)n2)cn1	61904242	VABXUJSRAMRCEY-UHFFFAOYSA-N	308.363	0.680	0	3	DCAF	
Cc1nc2nc[nH]n2c(=O)c1NS(=O)(=O)c1ccc(F)cc1	103724229	YEPOEBZPSMHRIY-UHFFFAOYSA-N	323.309	0.666	0	3	DCAF	
COc1cc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc1O	224922339	XMFRFAAZEIHYDW-YVGDHZEHSA-N	323.301	0.848	0	1	DCAF	
O=C(O)[C@H]1CCc2nc3nc(O)nc(O)c3cc2[C@H]1C(=O)O	587561661	UXPSYLJJWBFQIB-NVNXEXLPSA-N	305.246	0.251	0	1	DCAF	
C[C@@H](N=c1nc(O)c2cnn(C3CCCC3)c2[nH]1)C(=O)N(C)C	1857554451	QCDVLJRCHXANOT-SECBINFHSA-N	318.381	0.958	0	1	DCAF	
COCC(=O)NCC1(COc2cccc(C)n2)C[C@H](O)[C@@H](O)C1	2356300418	JIJUMUOABDSJRL-STQMWFEESA-N	324.377	0.033	0	1	DCAF	
CO[C@]1(C)C[C@H](O)[C@@H]2[C@H](C)C(=O)O[C@@H]2[C@@H]2[C@@H]1C[C@H](O)[C@@]2(C)O	2356408427	FMTYPXZSCCHYRX-YSMYFZNXSA-N	314.378	0.082	0	1	DCAF	
CC(C)C[C@H](NC(=O)CO)[C@H]1Cc2cccc(O)c2C(=O)O1	2356716414	LXFNXENYQUUHMT-WCQYABFASA-N	307.346	0.997	0	1	DCAF	
N[C@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccccc1)=C(O)O	100386825	MBWUVIWVQOOVHB-GFCCVEGCSA-N	302.334	0.924	0	1	DCAF	endogenous,in-vitro
CCOC(=O)c1nc(N2CCN(C)CC2)c2c(C)noc2n1	21645973	YJUXKVQMNAEWEX-UHFFFAOYSA-N	305.338	0.855	0	1	DCAF	
CO[C@H]1[C@H](OC(C)=O)[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@H]12	40954114	KYNXIOQZEVGFSF-LSUSWQKBSA-N	316.350	0.987	0	1	DCAF	
N[C@H](Cc1nc2cc(Cl)ccc2n1P(=O)(O)O)C(=O)O	89464699	PIHQTULQAPYUNN-ZCFIWIBFSA-N	319.641	0.585	0	1	DCAF	
O=C(O)Cc1cn(C[C@H](O)CN2CCOCC2)c2ccccc12	299862188	JHYRCHZGDMGSLM-CQSZACIVSA-N	318.373	0.962	0	1	DCAF	
COC(=O)[C@H]1C(=O)Cc2nc3nc(O)nc(O)c3cc2[C@H]1C	587560185	XOEWZZIOUYORKT-GPXNAGAYSA-N	303.274	0.454	0	1	DCAF	
Nc1nc2c(c(=O)[nH]1)N(C(=S)Nc1ccccc1)CCN2	13474455	WSPAUQRWUZFXFJ-UHFFFAOYSA-N	302.363	0.981	0	1	DCAF	
CCOC(=O)c1nnn(-c2ccccc2)c1[C@H](O)[C@@H](O)[C@H](C)O	103256624	KXYBHXXUHKZGGM-HERUPUMHSA-N	321.333	0.219	0	1	DCAF	
CC(C)NC(=O)NCC1(COc2cccnc2)C[C@H](O)[C@@H](O)C1	2356300285	GZLPOXNXSCUAGI-KBPBESRZSA-N	323.393	0.670	0	1	DCAF	
CN(C)Cc1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)N(C)C)nn1	2356568335	KLKXNNFNWMZZBJ-VHDGCEQUSA-N	320.441	0.138	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)C1CCCC1	2356574656	HUSODUJTSDCKDK-ILXRZTDVSA-N	312.410	0.190	0	1	DCAF	
C[C@H](NC(=O)[C@H](N)CCC(=O)OCc1ccccc1)C(=O)O	38420316	GHMAXWBOBDCGPW-CMPLNLGQSA-N	308.334	0.427	0	1	DCAF	
COC(=O)[C@H](NC(=O)[C@@H](N)CC(=O)O)[C@H](C)c1ccccc1	96902545	FPLZUDXEDFSXOE-SUZMYJTESA-N	308.334	0.250	0	1	DCAF	
CN1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@H]21	95887716	JDRFUATZRDBDCA-YJNKXOJESA-N	312.410	0.284	0	1	DCAF	
O=C(O)CCCNC[C@@H](O)COc1cc(=O)oc2ccccc12	299864659	RSWMFLKXZFINNH-LLVKDONJSA-N	321.329	0.987	0	1	DCAF	
CN(C)S(=O)(=O)c1cccc2nc([C@H](N)C3COC3)[nH]c12	587256827	NYEXNSVGEMBRTC-LLVKDONJSA-N	310.379	0.459	0	1	DCAF	
CCc1c(Cc2ccccc2)n(COCCO)c(=O)[nH]c1=O	1554726	WRMFDXOKLXKJJU-UHFFFAOYSA-N	304.346	0.656	0	1	DCAF	
Cc1ccc(-c2cn([C@@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)s1	27525951	VKQMRHFTBNLVND-UMNHJUIQSA-N	324.358	0.214	0	1	DCAF	
C[C@@H](O)C(NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)=C(O)O	100388579	RKBHGGFPKKMJSV-KCJUWKMLSA-N	305.334	0.820	0	1	DCAF	endogenous,in-vitro
NS(=O)(=O)c1c[nH]c(-c2nc3cc4c(cc3[nH]2)OCCO4)c1	586929750	IMMWBLYFSAXCAH-UHFFFAOYSA-N	320.330	0.977	0	1	DCAF	
O=C(O)CNC(=O)c1cnn2c(O)cc(-c3ccccc3)nc12	1772602320	XKXZKHWYSVITSF-UHFFFAOYSA-N	312.285	0.916	0	1	DCAF	
O[C@@H]1CC(CNC2CCOCC2)(COc2cnccn2)C[C@H]1O	2356300844	TXPYYAQVPQBTFO-ZIAGYGMSSA-N	323.393	0.126	0	1	DCAF	
CC(C=C[C@@]1(O)C(C)(C)[C@@H](O)[C@@H](O)C[C@@]1(C)O)=CC(=O)O	2356408764	OKHIJPOHAWSCLW-OBCWZRDOSA-N	300.351	0.207	0	1	DCAF	
CC1(C)[C@@H]2CC[C@]1(C)C[C@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356536463	KYOOOHWGMSUHMK-GSGMVKBXSA-N	316.394	0.018	0	1	DCAF	
COc1ccc(C=CC(=O)O[C@@H]2[C@H](O)O[C@H](C)[C@@H](O)[C@H]2O)cc1	2356756819	RUVCBEISUXQMPA-SGGNWBCFSA-N	324.329	0.079	0	1	DCAF	
CCSC[C@@H](CO)O[C@@H](CO)n1cnc2c(N)ncnc21	28091119	KTCCFJWVIXAWPG-BDAKNGLRSA-N	313.383	0.030	0	1	DCAF	
CC(C)(C)[Si](C)(C)/C=C/CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	170116757	WASNYRFAHIVQBS-CCCOFDIUSA-N	317.502	0.350	0	1	DCAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	100830860	JOHLBVHVVBAEGN-BMZGSDORSA-N	316.394	0.630	0	1	DCAF	in-man
CC(C)NC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1N(C)CCc1ccccn1	2356825053	HBJCPBRXVRSYOU-YLFCFFPRSA-N	323.437	0.043	0	1	DCAF	
CC1=C(c2ccc3nc([C@]4(N)CCOC4)[nH]c3c2)NNC(=O)C1	587248788	WFTUPXIXCLBYTB-INIZCTEOSA-N	313.361	0.893	0	1	DCAF	
CN1CCN(c2ccc(N[C@H]3CCC(=O)NC3=O)cc2)CC1	1167572734	GRQMMULSBXXEST-AWEZNQCLSA-N	302.378	0.656	0	1	DCAF	
CC[C@@H](C(=O)NC)N1C[C@H](CI)CC1=O	34028347	LYHWYWWLWAVRMW-YUMQZZPRSA-N	324.162	0.795	0	1	DCAF	
O=[P@]1(O)OC[C@@H]2O[C@@H](n3ncc4ccccc43)[C@H](O)[C@@H]2O1	40498229	LLARZPIXBXTOMW-IRCOFANPSA-N	312.218	0.810	0	1	DCAF	
CCN(CC)C[C@H](O)Cn1ccc2c(c1=O)C(=O)OC2(C)C	84724405	GITAIJDWJDGJPF-NSHDSACASA-N	308.378	0.957	0	1	DCAF	
CC(C)(CCS(=O)(=O)CC[C@H](O)CO)N(Cl)Cl	96933032	GYBJFPVRNGMPTN-QMMMGPOBSA-N	308.227	0.923	0	1	DCAF	
COC(=O)c1ccc2nc([C@@H](N)CCCNC(N)=O)[nH]c2n1	587258712	BMBKXEQBXQKJRA-ZETCQYMHSA-N	306.326	0.193	0	1	DCAF	
Cc1cc(C)n([C@@H]2N[C@@H]3[C@H](C(=O)NC(=O)N3C)N2CC(C)C)n1	618014074	CSJIALAYFSZVIR-MBNYWOFBSA-N	320.397	0.394	0	1	DCAF	
CC1(C)C=Cc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O)cc2O1	2356334095	ZDTLTCGJNPLIIV-LXTVHRRPSA-N	308.330	0.689	0	1	DCAF	
COC(=O)[C@@H]1c2c(oc3cc(C)cc(O)c3c2=O)C[C@H](O)[C@@H]1O	2356672013	UGJKECHXCXKYNU-PCTYZZJISA-N	320.297	0.342	0	1	DCAF	
O=S1(=O)c2c(cccc2N2CC[C@H](O)C2)O[C@H]2CCN1C2	96019178	LDAYJESNHROWMX-QWRGUYRKSA-N	310.375	0.413	0	3	DCAF	
Cc1ccc(C(N)=O)c2nc(-c3nc(CO)ncc3O)oc12	13378947	HLUCDFHCMBBDMQ-UHFFFAOYSA-N	300.274	0.890	0	1	DCAF	biogenic
COc1nc2ccc(Cl)cc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	32139434	YOEIUHOKZLEDCJ-DDHJBXDOSA-N	314.725	0.310	0	1	DCAF	
CC[C@@H](CP(=O)(O)O)OCCn1cnc2c(N)ncnc21	72175840	WCQVFDLLFVDKQO-QMMMGPOBSA-N	315.270	0.381	0	1	DCAF	
Cc1nn(C)cc1S(=O)(=O)N1CCC2(CC1)OCCS2	1857561023	AUEBNGFWCMQZFL-UHFFFAOYSA-N	317.436	0.973	0	1	DCAF	
O[C@H]1[C@H](n2ccnc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccn1	2356317642	IDUIRDZPUJGCBE-FQKPHLNHSA-N	302.334	0.094	0	1	DCAF	
C[C@H](CO)[C@@H]1CC[C@H]2C(=O)c3cc(O)ccc3O[C@@]2(O)C1=O	2356583573	YNHPWMXJGUOPOK-NLSHRRTFSA-N	306.314	0.880	0	1	DCAF	
CS(=O)(=O)Nc1nc(-c2cccs2)nc(C(=O)O)c1O	28375700	QHSKVENTQHKWKM-UHFFFAOYSA-N	315.332	0.980	0	1	DCAF	
COC(=O)[C@H](Cc1cccc(F)c1)NC(=O)S(=O)(=O)O	28757670	UIMXDQGMOYPFNR-VIFPVBQESA-N	305.283	0.507	0	1	DCAF	
COC(=O)C[C@@H]1NN=C2N(CCN2c2ccc(Cl)cc2)C1=O	28869671	CGVTXIMVAPAPNK-NSHDSACASA-N	322.752	0.795	0	1	DCAF	
CC(C)(CO)[C@@H](O)C(=O)N/C=C/C(=O)OCc1ccccc1	198649343	MFPUBRLIWYOEIN-VFNNOXKTSA-N	307.346	0.739	0	1	DCAF	
CC(C)C[C@H](NC(=O)O[C@H](CCC(=O)O)C(=O)O)C(=O)O	1857562456	WQDZXAWSGIQGKR-JGVFFNPUSA-N	305.283	0.530	0	1	DCAF	
COC(=O)C=CC(O)=C1COCC(OC(C)=O)=C1C(=O)OC	2356721904	RXGGDNZUKPZWFZ-UHFFFAOYSA-N	312.274	0.548	0	1	DCAF	
N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)c1ccncc1	6583729	DWWXYTQZQCZVPB-AWEZNQCLSA-N	323.356	0.894	0	1	DCAF	
CNC(=O)c1nn2c(c1O)C(=O)N(Cc1ccc(F)cc1)CC2	29129170	ACWFVHXICOLDJC-UHFFFAOYSA-N	318.308	0.743	0	1	DCAF	
CC(C)=CCC[C@H](C)CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257385232	BGAILLKFXBSPRD-WGGGBPLMSA-N	318.410	0.576	0	1	DCAF	endogenous,in-man
Cc1cc(S(N)(=O)=O)c(C)cc1N1C[C@H](C(=O)O)CC1=O	1857597626	MTHLUECOFDPPBS-SECBINFHSA-N	312.347	0.388	0	1	DCAF	
NCC1(COc2ccc(C(F)(F)F)cn2)C[C@@H](O)[C@H](O)C1	2356340584	SQRDUVDHLWKTEA-NXEZZACHSA-N	306.284	0.940	0	1	DCAF	
O[C@H]1[C@H](n2ccnc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1cccs1	2356446869	IDUKSPLZDXRYDI-HTOAHKCRSA-N	307.375	0.760	0	1	DCAF	
O=C(N[C@@H]1[C@H](c2cncnc2)C[C@@H](O)[C@H]1O)c1ccc(F)cc1	2356613252	FFFBGEYCHKIOJA-GBJTYRQASA-N	317.320	0.623	0	1	DCAF	
COC(=O)CNC(=O)[C@]1(C)C=CCN1C(=O)c1ccccc1	7992770	OPORFLRMANGFPX-INIZCTEOSA-N	302.330	0.747	0	3	DCAF	
CN1CCN(CCNC(=O)c2nc(-c3cccnc3)no2)CC1	20902356	RIXLTKGBDHBNKL-UHFFFAOYSA-N	316.365	0.109	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2cc(Br)cnc2[nH]1	586886120	DVPQDYSDLGQSKA-NTSWFWBYSA-N	302.084	0.199	0	1	DCAF	
Nc1cc(-c2nc3c(O)nc(O)nc3[nH]2)ccc1CC(=O)O	587250825	ZVSLJRVUCVXRLR-UHFFFAOYSA-N	301.262	0.640	0	1	DCAF	
N[C@H](Cc1c[nH]c2ccccc12)C(=O)NNC(=O)c1ccncc1	1606829	DWWXYTQZQCZVPB-CQSZACIVSA-N	323.356	0.894	0	1	DCAF	
CCCCO[C@@H]1C[C@@H](C(=O)NCCO)N(C(=O)c2ccco2)C1	2492933	YSEHXWRCIWMFPI-OLZOCXBDSA-N	324.377	0.788	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1	2356374628	AOBAEMQOIGLSSQ-LJIZCISZSA-N	301.346	0.699	0	1	DCAF	
C=C(NC(=O)c1ccccn1)C(=O)N1CCC[C@H]1C(=O)OC	28521128	MBHZEWZWZLTCNR-LBPRGKRZSA-N	303.318	0.489	0	1	DCAF	
CCCNC(=O)OC[C@H]1O[C@H](n2ccc(N)nc2=O)CS1	26498928	ACRBRUNSDAQVLW-UWVGGRQHSA-N	314.367	0.550	0	1	DCAF	
CC(=N)N[C@H]1[C@@H](SC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O	49069134	YJKBFKVAQNNZDZ-DHGKCCLASA-N	318.439	0.447	0	1	DCAF	
CC(C)[C@H]1CC[C@H](C)C[C@H]1[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	95626120	JOHLBVHVVBAEGN-CCFYCRQCSA-N	316.394	0.630	0	1	DCAF	in-man
CN1CCN([C@@H]2CCN(C(N)=O)[C@H]2Cc2ccccc2)CC1	96092730	LQHOAWJOFSMUMA-CVEARBPZSA-N	302.422	0.998	0	1	DCAF	
CSN1C(=O)[C@@H](NC(=O)Cc2ccccc2)[C@@H]1OC(C)=O	653743735	DVFFPSQFXNYCRL-OCCSQVGLSA-N	308.359	0.723	0	1	DCAF	
CCOC(=O)Cc1ccc2nc([C@@H](O)[C@H](O)C(=O)O)[nH]c2c1	586887270	ILZRRAGHSNITTJ-RYUDHWBXSA-N	308.290	0.147	0	1	DCAF	
CN(C)Cc1cccc(OCCCNC2=NS(=O)N=C2N)c1	26182547	RPQYDOLJIJTBMC-UHFFFAOYSA-N	323.422	0.455	0	1	DCAF	
C[C@@H]1CC(=O)NN=C1c1ccc2c(c1)N(S(C)(=O)=O)CCO2	27212904	KDQIVZJZGLOZQC-SECBINFHSA-N	323.374	0.705	0	1	DCAF	
CCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@H](N)CCSC(C)C	27993287	RRPZOLQFFQKZPD-HBNTYKKESA-N	306.428	0.274	0	1	DCAF	
Cc1nn(C)c2ncnc(NC[C@H](O)CN3CCCCC3)c12	72419281	HEMLIRKIPUUUJX-LBPRGKRZSA-N	304.398	0.930	0	1	DCAF	
O=C(O)/C(=C\CCCCOP(=O)(O)O)CP(=O)(O)O	72988191	JEBDXCNCPQTINO-DAXSKMNVSA-N	318.155	0.455	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(Br)cc2[nH]1	586888360	JZABLVNPSCDOPI-YUMQZZPRSA-N	301.096	0.804	0	1	DCAF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2c(N)ncnc2[nH]1	587202743	GFVBZGCHDSDTBS-ZETCQYMHSA-N	305.342	0.014	0	1	DCAF	
Cc1cc(N2CCN(c3ccnc(CO)n3)CC2)nc(C)n1	13472142	HMZUBWOMXXMECF-UHFFFAOYSA-N	300.366	0.702	0	1	DCAF	
COC(=O)/C(C)=C1/C(=O)O[C@@]2(C)[C@H]3C[C@H]3[C@](C)(CO)[C@H]2[C@H]1O	95912872	XZJWQSHQHLHWSV-JGZCAXBKSA-N	310.346	0.417	0	1	DCAF	biogenic,in-vitro
Cc1c(I)c[n+]([O-])c2nc(O)c(O)nc12	100844054	KORZFIHLZCBMII-UHFFFAOYSA-N	319.058	0.587	0	1	DCAF	
O=C1C[C@@H]2c3ccccc3[C@@H]1[C@H]1C(=O)N(c3nc[nH]n3)C(=O)[C@H]21	104102203	PBKAZFMLMDKALA-GWNIPJSYSA-N	308.297	0.764	0	1	DCAF	
CC[C@H](C(=O)O)[C@@H]1O[C@@H]2OC=C(C(=O)OC)[C@@H]3C=C[C@@]1(O)[C@H]23	2356429807	ILVQHXXGELZSSA-SNQZNONZSA-N	310.302	0.443	0	1	DCAF	
O[C@H]1[C@H](N2CCCC2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccncc1	2356815359	CQGOCSGITJFNBX-CWVYHPPDSA-N	305.378	0.120	0	1	DCAF	
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C[C@](C)(O)C[C@H]3O	5882559	WWTHHBSODPGTAK-BCTVWOGZSA-N	320.297	0.738	0	1	DCAF	biogenic
O=C(Cn1nnnc1CN1CCCCCC1)N1CCC[C@H]1CO	12430840	NHQGKTHFSZCTHE-ZDUSSCGKSA-N	322.413	0.032	0	1	DCAF	
O=C1N[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)N2CCC[C@H]12	13430135	ITINUQXUQFAVER-VHSXEESVSA-N	305.290	0.332	0	1	DCAF	biogenic
CC[C@@H](C)c1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	27873627	XHYDFBYSTTYMHM-QCNRFFRDSA-N	300.380	0.407	0	1	DCAF	
CC(C)(C)NC[C@H](O)c1ccc(O)c(CS(C)(=O)=O)n1	39220459	POCBNURSICXWCO-LBPRGKRZSA-N	302.396	0.753	0	1	DCAF	
OC[C@H]1O[C@@H](n2ccc3c(-c4cc[nH]c4)ncnc32)[C@H](O)[C@@H]1O	45298355	DSRUFHSAXLWUJJ-BPGGGUHBSA-N	316.317	0.038	0	1	DCAF	
Cc1ccc(S(=O)(=O)N2N=Cc3c(F)cccc3B2O)cc1	195126020	HQLWFUSMTMVXTI-UHFFFAOYSA-N	318.138	0.860	0	1	DCAF	
O=C1CCc2cc3nc([C@@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c3cc2N1	587970454	HTIZWPJHEAFYTP-ZSBIGDGJSA-N	315.285	0.946	0	1	DCAF	
NCc1cc(=O)c2cc(C(=O)N3CC[C@@H](C(=O)O)C3)ccc2o1	1857554750	RQZNWLSYZSWNIO-SNVBAGLBSA-N	316.313	0.798	0	1	DCAF	
CC[C@@H](C(=O)O)[C@H](NS(=O)(=O)c1ccc(C)cc1)C(=O)O	2047341	KPHLTCNXHCHMOW-MNOVXSKESA-N	315.347	0.837	0	1	DCAF	in-vivo
COCCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21	4992551	FQGKCSWEGKJELK-UHFFFAOYSA-N	301.302	0.905	0	1	DCAF	
Cc1c(N2CC[C@H](N)C2)c(F)cn2c(=O)c(C(=O)O)ccc12	6521077	SGZBIVKMJZNULR-VIFPVBQESA-N	305.309	0.983	0	1	DCAF	
Cc1ccccc1O[C@@H](C)C(=O)NN1C(=O)CC(=O)N=C1S	6523272	UHXPGRFLRUYULT-VIFPVBQESA-N	321.358	0.838	0	1	DCAF	
COC(=O)c1n[nH]c(-n2cc(-c3ccc(OC)cc3)nn2)n1	40762291	WOXCGDFAMKUCHH-UHFFFAOYSA-N	300.278	0.848	0	1	DCAF	
COCC(=O)NC[C@H]1[C@H](c2ccccc2)[C@H](CO)N1C(C)=O	95895473	PFGJEKXKDGQORB-DZKIICNBSA-N	306.362	0.124	0	1	DCAF	
NCC[C@H]1CC[C@@H](NC(=O)CCN2CCCCC2)[C@H](CO)O1	95907599	GLCYOUAOVKLGDW-KFWWJZLASA-N	313.442	0.236	0	1	DCAF	
CCCCOC(=O)[C@H](O)[C@](O)(Cc1ccc(O)cc1)C(=O)O	238747075	ZJBCEOCLQVSOGP-SWLSCSKDSA-N	312.318	0.455	0	1	DCAF	
NC(=O)[C@@H]1CN2CCN(C(=O)C3CC3)C[C@@H]2[C@H]1c1ccccc1	299852762	XEIUZPLBLFMYFV-OAGGEKHMSA-N	313.401	0.808	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(F)cc(Br)c2[nH]1	586885671	CXNRZNROVYBQEX-SFYZADRCSA-N	319.086	0.943	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3c(C)ccnc3[nH]2)CC1	586955023	DBCNORWHVLHGIP-UHFFFAOYSA-N	309.395	0.910	0	1	DCAF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2ccnc(O)c2[nH]1	587203923	NNZDWWZPYJTGHQ-VIFPVBQESA-N	305.338	0.742	0	1	DCAF	
Cc1cc2c(cc1O)[C@@]1(C=CO[C@H](C)C1=O)N[C@H](C(=O)O)C2	963490551	KSEZEINBWXQEPS-RCAYSMOQSA-N	303.314	0.996	0	1	DCAF	
CC1=CC[C@H](C(C)(C)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC1	86035684	NZNWCYFBFHHMLM-BBZRCZKMSA-N	316.394	0.328	0	1	DCAF	in-man
C[C@H]1C(=O)c2nc(CCN3N=CCCC3=O)[nH]c2N(C)C1=O	100034557	PDCURTUQJCPAJQ-QMMMGPOBSA-N	303.322	0.356	0	1	DCAF	
CN1C(=O)[C@]2([C@H](O)c3ccccc3)CCCO[C@@H]1C(=O)N2C	101331584	BFHPZKRLUUEEHF-XNRPHZJLSA-N	304.346	0.526	0	1	DCAF	
CCOC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1	169321434	PJGLTOCBZGVGRU-UHFFFAOYSA-N	302.179	0.497	0	1	DCAF	
O=C(O)/C=C\C(=O)NCCN1C(=O)C[C@@H](c2ccccc2)C1=O	169332896	OJKAZOTUJBNMCY-DGMVEKRQSA-N	316.313	0.286	0	1	DCAF	
COC(=O)[C@@H]1OCC(C)(C)[C@]12N[C@H]1Cc3c2ccnc3C1=O	963289888	RDQNMSXWGAFEQY-YNZJMPHRSA-N	302.330	0.586	0	1	DCAF	
COc1cc2oc(=O)ccc2cc1[C@@H](O)[C@@H](O)C(=O)C(C)(C)O	2356340727	WHMUEJXPAUEKOX-ZIAGYGMSSA-N	322.313	0.536	0	1	DCAF	
CCCOC(=O)[C@@H](NC(=O)c1cccc(NC=O)c1O)[C@H](C)O	2356800533	RBXIBXOTLWHNSW-CABZTGNLSA-N	324.333	0.393	0	1	DCAF	
CN1[C@H](CCCO)CNC(=O)[C@@H]2[C@H]1CCN2Cc1ccccn1	2356871062	XWWFJHHFSCEIHU-OAGGEKHMSA-N	318.421	0.227	0	1	DCAF	
COc1ccc2c3c1O[C@H]1[C@H](O)CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314	100054856	LHTAJTFGGUDLRH-HQFGVMTBSA-N	317.385	0.840	0	1	DCAF	world
CC(=O)Oc1ccc(C[C@H](N)C(=O)N(C)C)cc1OC(C)=O	64553591	CETJGQAAGLUEKW-LBPRGKRZSA-N	308.334	0.495	0	1	DCAF	
CC(C)CCNC(=O)CCCNC(=O)[C@H](O)C(C)(C)CO	96916948	DVOWDXWMFAGNDB-ZDUSSCGKSA-N	302.415	0.425	0	1	DCAF	
O=C1N[C@@H]2CCCC[C@@H]2N[C@H]1Cn1nc(-c2ccco2)oc1=O	618013034	BJRTXZKOSPQHRR-AXFHLTTASA-N	318.333	0.496	0	1	DCAF	
NS(=O)(=O)c1ccc(CN2C(=O)c3cccnc3C2=O)cc1	13799056	HOBRRNNPZQBPKK-UHFFFAOYSA-N	317.326	0.525	0	1	DCAF	
C=c1[nH]n(C(=O)c2ccccc2O)c(=O)/c1=C/c1ccccc1O	169715650	ABSYETLFKLJRTE-GXDHUFHOSA-N	322.320	0.515	0	1	DCAF	
CC(C)(O)[C@H]1C[C@@](C(=O)O)([C@H]2CC(=O)OC2(C)C)C(=O)O1	1857630396	HINWYXNIHXIIOY-GIHMMQTOSA-N	300.307	0.486	0	1	DCAF	
O=C(NC(=O)c1ccccc1)Nn1c(=O)c(=O)[nH]c2ccccc21	26650387	WSKSAERHILCDON-UHFFFAOYSA-N	324.296	0.783	0	1	DCAF	
CO[C@@H]1C(=O)CC[C@]2(O)CO[C@H](CC=C(C)C)[C@@](C)(O)[C@@]12O	2356634842	OXKJLRMBXHKNLI-SUJAAXHWSA-N	314.378	0.333	0	1	DCAF	
CN(C)CCN(C)[C@H]1CN(Cc2ccccc2)S(=O)(=O)C1	96021051	XTHRZGSIKMHOJV-HNNXBMFYSA-N	311.451	0.694	0	3	DCAF	
C=C(NC(C)=O)c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587202279	DRCFTQDTROXDQR-UHFFFAOYSA-N	308.363	0.920	0	1	DCAF	
CS(=O)(=O)/C=C/c1nc2ccc(S(N)(=O)=O)cc2[nH]1	586925889	KDKMJXLDOPVPCL-SNAWJCMRSA-N	301.349	0.226	0	1	DCAF	
N[C@H](Cc1nc2ccccc2nc1/C=C/P(=O)(O)O)C(=O)O	13861305	FQLTVGQPTTUPKV-HQZHTGGTSA-N	323.245	0.733	0	1	DCAF	
Nc1c(C(=O)Nc2ccccc2O)[n+]([O-])c2ccccc2[n+]1[O-]	1616539	AOZCEPCCUXLMSO-UHFFFAOYSA-N	312.285	0.647	0	1	DCAF	
CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CNC(=O)CN	1846961	XZQBKIYIWLHZIO-WMLDXEAASA-N	303.406	0.888	0	1	DCAF	
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)NC[C@@H]1CCCO1	2940337	MWEFAQMXOZMFMI-OEMOEHNSSA-N	318.373	0.479	0	1	DCAF	
C[C@@H]1CC[C@@H](O)[C@@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1	14948371	UCLREHMXXQTUHT-FXAINCCUSA-N	324.329	0.660	0	1	DCAF	biogenic
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5=O	40526164	NKNGMQYKBKVDKI-MWDXBVQZSA-N	315.325	0.385	0	1	DCAF	
O=C(O)Cn1cnc([C@@H]2NCCc3c(C(=O)O)cccc32)c1	963121662	KRUCVAZJJATKRV-CQSZACIVSA-N	301.302	0.901	0	1	DCAF	
COCCc1nccc(C[C@H]2[C@@H](CO)[C@H](O)C[C@H]2NC(C)C)n1	2356289163	QVTMTSKFDVKCGJ-ZJIFWQFVSA-N	323.437	0.564	0	1	DCAF	
CC(C=C[C@]1(O)C(C)(C)C[C@H](O)C[C@]1(O)CO)=CC(=O)O	2356561615	CGDAKDYGZJSYEM-CQDKDKBSSA-N	300.351	0.209	0	1	DCAF	
C[C@]12C(=O)N([C@H](CCCCN)C(=O)O)C(=O)[C@@]1(C)[C@@H]1CC[C@H]2O1	36422663	ARYRWLFTNUTIFR-KMNLGZCLSA-N	324.377	0.511	0	1	DCAF	biogenic,in-vitro
O=C(C[C@H]1C=C[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NC1CCC1	95903584	SHEAGFRNNMNILH-ILXRZTDVSA-N	322.405	0.646	0	1	DCAF	
O=C(O)C(=O)CC(=O)c1cccc(C(=O)CC(=O)C(=O)O)c1	140763021	ZFJABBLIGDTCCQ-UHFFFAOYSA-N	306.226	0.140	0	1	DCAF	
O=C(CO)N1CCC[C@]12CCCN(c1ncnc3[nH]ccc13)C2	169698989	NIFSMXGORASSPG-INIZCTEOSA-N	315.377	0.912	0	1	DCAF	
CN(C)CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1ccnnc1	299842366	NQCICPMDTJLTID-KKUMJFAQSA-N	320.393	0.427	0	1	DCAF	
O=C(O)CCCc1nc2ccc(N(CCO)CCO)cc2[nH]1	299853612	MWQFWSGSQXVMDK-UHFFFAOYSA-N	307.350	0.761	0	1	DCAF	
COc1ccc(OC)c2c1C[C@H](C)N[C@@]21C=C(CO)OCC1=O	963630083	BKVVBUPNLKCOBU-DYZYQPBXSA-N	319.357	0.909	0	1	DCAF	
CN1C(=O)[C@H]2NC(=O)[C@@]1(C)S[C@]21C(=O)Nc2ccccc21	2356327846	JWGKPMGYZPIUOY-FZQKWOKYSA-N	303.343	0.254	0	1	DCAF	
CO[C@]12C[C@H](C)[C@]3(O)C(=CC1=C(C)C(=O)O2)[C@@](C)(O)C[C@@H]3O	2356834614	KDBZVZTXBQKLBP-RTLCFMCJSA-N	310.346	0.415	0	1	DCAF	
Cc1nnn(CC[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1-c1ccccc1	28704820	JXNGCFJFIMKXDL-LQKXBSAESA-N	319.361	0.125	0	1	DCAF	
CCSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@H]1O	34803639	VWBWUCDQZUSUQC-NYBSVBNRSA-N	309.395	0.028	0	1	DCAF	
COCCO/C(O)=C1\C(C)=N[C@@]2(O)c3ccccc3C(=O)[C@]12O	101489868	NOWNOJHZFOZYLG-XRZYUTHKSA-N	319.313	0.666	0	1	DCAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	238753465	GZSDZJZIZBGBON-CFURRRIDSA-N	318.410	0.264	0	1	DCAF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c(O)ncnc2[nH]1	586945269	CHOMJKLGCHZTPP-UHFFFAOYSA-N	323.334	0.676	0	1	DCAF	
COc1cccc2cc3c(nc12)[C@@](CO)(C[C@@H](O)CO)NCC3	963061787	XZUIWLGRXHBACL-DYVFJYSZSA-N	318.373	0.320	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2ncc[nH]2)[C@@H]1O)c1cccs1	2356322560	PDMZEJHPOWGWHD-NRUUGDAUSA-N	322.390	0.119	0	1	DCAF	
O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC[S@](=O)C2	13491469	NYUBVGIZLVAELS-LJQANCHMSA-N	303.317	0.274	0	1	DCAF	
CCc1nc(C(=O)OCCOCCN2CCNCC2)cs1	82074901	FSEKIAQOXCUBCT-UHFFFAOYSA-N	313.423	0.784	0	1	DCAF	
COc1cc(C[C@@H]2C(=N)NC(=S)NC2=O)cc(OC)c1OC	103169231	FUUFCISRXRORLQ-MRVPVSSYSA-N	323.374	0.853	0	1	DCAF	
COc1cc(/C=c2\sc3n(c2=O)CCN=3)c(Cl)cc1O	1857549215	PJZXPJWCKGBSJN-WZUFQYTHSA-N	310.762	0.739	0	1	DCAF	
CN1C(=O)[C@H]2C[C@@H](CN2C(=O)CCC(=O)O)Oc2ccccc21	2356301939	IFVBIMPKABJPKQ-CMPLNLGQSA-N	318.329	0.876	0	1	DCAF	
CCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@H](N)CSC(C)(C)C	27983726	BGDHMTHZUXCTAB-IVZWLZJFSA-N	306.428	0.274	0	1	DCAF	
COCCc1nccc(C[C@@H]2[C@H](CO)[C@@H](O)C[C@H]2N(C)C)n1	2356748593	JSGVYQKUWFZZAT-BARDWOONSA-N	309.410	0.128	0	1	DCAF	
CCCOc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO	36430997	UNDPMQTXMBZYJU-UITAMQMPSA-N	305.338	0.413	0	1	DCAF	
COc1cc(O)c2c(c1O)[C@H](O)[C@@H]1C[C@](C)(O)[C@H](O)C[C@@H]1C2=O	146141839	LNMXRONIHUOFQM-HHMOWUDESA-N	324.329	0.474	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2ccc(Br)cc2[nH]1	586888357	JZABLVNPSCDOPI-JGVFFNPUSA-N	301.096	0.804	0	1	DCAF	
COc1cc(O)c2c(c1)C(=O)[C@H]1C[C@](C)(O)[C@H](O)C[C@@H]1[C@H]2O	14417566	QJPIXVDUWUJAIT-YLHGYNODSA-N	308.330	0.769	0	1	DCAF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]1(O)CC[C@H](O)[C@]21COC(C)=O	14820143	XSPCIKPRPSUGDN-YVUHJIQUSA-N	324.373	0.949	0	1	DCAF	biogenic
NCCCCNCCCCN(CCCCN)CCCCN	13377743	XRNFXINLGCTYJG-UHFFFAOYSA-N	301.523	0.875	0	1	DCAF	biogenic
CCc1nc(C(=O)N[C@H](C)C(=O)N2CCCNCC2)cs1	82070699	GGISQHWKRBWSII-SNVBAGLBSA-N	310.423	0.646	0	1	DCAF	
O=C(O)C1=N[C@H](C(=O)O)CC(/C=C\N2CCC[C@H]2C(=O)O)=C1	207294311	CCXPAUKIWRMEET-NBLPHYOQSA-N	308.290	0.358	0	1	DCAF	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2c[nH]c(=N)[nH]c-2n1	587232088	SVEZVWXMFWXKTO-UWVGGRQHSA-N	318.381	0.753	0	1	DCAF	
C[C@H]([C@@H]1NC(=O)[C@@H]2CCCC[C@H]2N1)N(C)CC(=O)NC(C)(C)C	618014253	LHWZQYUCXRQDAL-BHPKHCPMSA-N	324.469	0.826	0	1	DCAF	
Cc1c2c(nn1C)[C@H](c1cc3c(cn1)OCO3)N[C@@H](C(=O)O)C2	962712764	OFLNBFHFCHELKZ-YGRLFVJLSA-N	316.317	0.541	0	1	DCAF	
O=C(O)[C@]1(O)C[C@H](O)[C@@H](O)[C@@H](OCC=Cc2ccc(O)cc2)C1	2356501768	MJRRVXXKDXXMHS-AYDFFVQHSA-N	324.329	0.122	0	1	DCAF	
CCOCCNS(=O)(=O)c1ccc2c(c1)CN[C@@H](CF)C2	13581879	MYKBAIMYROWABI-CYBMUJFWSA-N	316.398	0.985	0	1	DCAF	
O=C(N[C@@H]1CN[C@H](C(=O)N2CCSC2)C1)c1ccccc1	28642114	PPQPLQALPFUTPP-STQMWFEESA-N	305.403	0.680	0	1	DCAF	
N[C@H](Cc1nc2ncccc2cc1CP(=O)(O)O)C(=O)O	29398092	PRHISVZOIFXJPH-SECBINFHSA-N	311.234	0.262	0	1	DCAF	
O=[N+]([O-])OC[C@@H](O[N+](=O)[O-])[C@H](O[N+](=O)[O-])c1ccccc1	44416737	OBKUCPSKVLEDET-RKDXNWHRSA-N	303.183	0.721	0	1	DCAF	
CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCc1ccccc1)C(=O)O	95535326	WINMLZWYPTWRES-ILXRZTDVSA-N	322.405	0.923	0	1	DCAF	
C[C@H](O)[C@@H](N)C(=O)NC(Cc1c[nH]c2ccccc12)=C(O)O	100388397	XIMIJWQTRCZZSH-ISVAXAHUSA-N	305.334	0.820	0	1	DCAF	endogenous,in-vitro
C=c1cc2[nH]c(=O)/c(=C\c3cn(C)c4ccccc34)c(=N)n2o1	169689921	UAQDWUKSMXNQOH-WRBCWBSPSA-N	306.325	0.431	0	1	DCAF	
COC(=O)c1ccnc2[nH]c(CCS(=O)(=O)N(C)C)nc12	586931429	CMITYBGVEHNABI-UHFFFAOYSA-N	312.351	0.178	0	1	DCAF	
O=C(O)CNCCNCc1nc2cc(F)cc(C(=O)O)c2[nH]1	587228435	CRMZLOPQRZLPNK-UHFFFAOYSA-N	310.285	0.164	0	1	DCAF	
CC(=O)O[C@@H]1C=C[C@H](O)[C@@H](O)/C1=C/OC(=O)c1ccccc1	1772657122	BEAWCJLFOGVYMB-WQXAFCNFSA-N	304.298	0.951	0	1	DCAF	
CC(C)CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(Cl)cn2)[C@@H]1O	2356294816	DTYDRJMQLRNWJP-VEGXAWMVSA-N	301.774	0.808	0	1	DCAF	
C[Si](C)(C)CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	170116794	HTBZTJONNJPEGX-XJFOESAGSA-N	305.491	0.254	0	1	DCAF	
CN(C)C(=O)COC[C@H]1CC[C@H]2[C@@H](CCN2c2ncccn2)O1	299843525	SWZDMRQLEAXOMX-HZSPNIEDSA-N	320.393	0.708	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccncc2)[C@H]2CO[C@@H](O2)[C@H]1N1CCCCC1	2356872189	YQCYNPLEXAKZCN-UUAJXVIYSA-N	319.405	0.510	0	1	DCAF	
C[C@H](C(=O)O[C@H](O)[C@H](O)[C@H](O)CCO)c1c[nH]c2ccccc12	2356393948	YORRNUUCBAOIGW-JBTNIPSDSA-N	323.345	0.237	0	1	DCAF	
CC(C)(C)[C@]12C[C@H]3OC(=O)[C@@]4(CCC[C@]34[C@@]13COC(=O)[C@@H]3O)O2	28755498	WLCWAIIENVKGIO-XLUODUKKSA-N	322.357	0.944	0	1	DCAF	
CCOC(=O)[C@@H](O)[C@@](O)(Cc1ccc(O)cc1)C(=O)OCC	2356595154	VBPRVWNSRVAPTI-DOMZBBRYSA-N	312.318	0.153	0	1	DCAF	
O=C(C[C@]12CC[C@@H](O)[C@@]1(C(=O)O)COC2)c1cc(O)ccc1O	2356679804	HQBFPRYHRGQEDT-VNQPRFMTSA-N	322.313	0.913	0	1	DCAF	
Cn1c(=O)c2c(nc(OC[C@@H]3CC=CCC3)n2C)n(C)c1=O	72176337	LSFNRECFUWLSQW-SNVBAGLBSA-N	304.350	0.706	0	1	DCAF	
C[C@@H]1O[C@@H](OC(=O)c2cc3ccccc3[nH]2)[C@H](O)[C@H](O)[C@H]1O	141422484	PRFUBIMQTZDEPA-DZOQIGGSSA-N	307.302	0.152	0	1	DCAF	
CC(C)(C)CC(=O)N[C@@H](Cn1cncn1)CP(=O)(O)O	26177894	GWGDUKWADWJOAT-VIFPVBQESA-N	304.287	0.377	0	1	DCAF	
NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccc(F)cc4c32)N1	70460176	HDRGJVBNKICLJR-XFFZJAGNSA-N	313.292	0.596	0	1	DCAF	
CN1CCN(CC(=O)N2CCc3c(ccc(O)c3C=O)C2)CC1	221061717	GRHPWEDMRMDUPW-UHFFFAOYSA-N	317.389	0.337	0	1	DCAF	
Cc1c(Br)cnc2[nH]c([C@@H](O)[C@@H](O)CO)nc12	586892501	SVLQNYPZJQETHR-XPUUQOCRSA-N	302.128	0.415	0	1	DCAF	
O[C@@H]1[C@@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356312680	DCICYRZNLVFZBX-JKJDWNRSSA-N	301.346	0.699	0	1	DCAF	
CC(=O)Nc1ccc(S(=O)(=O)N2[C@@H]3COCOC[C@@H]32)cc1	26824458	AEDPBBOGLHONFN-NNQSOWQGSA-N	312.347	0.391	0	1	DCAF	
Nc1nc(-c2ccco2)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1	28823943	OQOTZGGZCIDRQD-FXBDTBDDSA-N	317.305	0.309	0	1	DCAF	
Cn1cncc1C(=O)N1C[C@@H]2CCN(c3cnccn3)C[C@@H]2C1	96081514	DXAPDGUQGYCOOF-QWHCGFSZSA-N	312.377	0.809	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2cnc(C(F)(F)F)[nH]c-2n1	586923402	SXMVMWUGECZUHI-VKHMYHEASA-N	311.160	0.501	0	1	DCAF	
O=C(O)C[C@@H]1OC(=O)C=C1[C@H]1Oc2cc(O)cc(O)c2C[C@@H]1O	169568737	KUJDOUXXVFFHCT-ITDIGPHOSA-N	322.269	0.089	0	1	DCAF	
Nc1ccccc1-c1nnc(C(=O)N[C@H]2CCCCNC2=O)o1	43122532	ZVMAVSDSQVUXDS-NSHDSACASA-N	315.333	0.717	0	1	DCAF	
N[C@@H](Cc1cn([C@@H](Cc2ccccc2)C(=O)O)nn1)C(=O)O	64549452	YIJJCOANLBAJTF-RYUDHWBXSA-N	304.306	0.101	0	1	DCAF	
O=c1c2ncn(COCCO)c2nc2[nH]c(-c3ccco3)cn12	101844658	FQWOSCUUBFEWIF-UHFFFAOYSA-N	315.289	0.599	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc(-n3cccn3)c(F)cc2[nH]1	586941570	BAXSDXNQABBIFW-UHFFFAOYSA-N	324.341	0.442	0	1	DCAF	
O=C(C[C@]12CC[C@H](O)[C@@]1(CO)COC2=O)c1cc(O)ccc1O	2356728825	VPMBQAULVONHEM-CWRNSKLLSA-N	322.313	0.347	0	1	DCAF	
CO[C@H]1[C@@H]2OCO[C@H](OC(C)=O)[C@H]2O[C@H]2COC(C)(C)O[C@H]21	2356762095	YBGPLSDVJXDNLQ-JQPUBBMISA-N	318.322	0.182	0	1	DCAF	
NC(=O)[C@H](Cc1ccccc1)N1CC[C@H]2CNCC[C@@H]2CC1=O	2356871411	YALRUAHYQCXLGN-PMPSAXMXSA-N	315.417	0.931	0	1	DCAF	
CNC(=O)C(C)(C)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1COC	2356290228	MGRRBGJESUYXDM-CHWSQXEVSA-N	311.426	0.613	0	1	DCAF	
CCCSC[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O	26974772	SMSLFFRQRVMFGA-VVUYAAESSA-N	323.422	0.418	0	1	DCAF	
CNS(=O)(=O)c1ccc(Cl)cc1[C@@H]1NC(=O)NC1=O	28225991	SYSPLNWTPXYAMV-QMMMGPOBSA-N	303.727	0.129	0	1	DCAF	
CCN(CC)C[C@@H]1CN2CC[C@H]1C[C@@H]2CNS(C)(=O)=O	2356532433	LHJVJGDTGHUXKT-BFHYXJOUSA-N	303.472	0.588	0	1	DCAF	
N=C1N(CCN2CCOCC2)C[C@@H]2Cc3ccccc3CN12	653782545	BIKFWHOEUAPMPX-INIZCTEOSA-N	300.406	0.996	0	1	DCAF	
COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)NCC(C)C	653760909	LIGUCICXHDJAMS-ZDUSSCGKSA-N	314.407	0.851	0	1	DCAF	
OC[C@H](O)[C@@H](O)c1nc2ccc(Br)c(F)c2[nH]1	586893380	XNWUXIHBYXOVBL-IMTBSYHQSA-N	305.103	0.851	0	1	DCAF	
Cc1ccc(CNC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)cc1	13110947	PWNRTCINKSCNAN-UHFFFAOYSA-N	322.390	0.655	0	3	DCAF	
N=C(N)NCCC[C@@H](NCc1c[nH]c2ccccc12)C(N)=O	25986869	FFEMNDCABCQPCS-CYBMUJFWSA-N	302.382	0.375	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccccn1	58566174	UOHVZYYJHRCWBD-BISCAEAHSA-N	309.325	0.780	0	1	DCAF	
COc1ccc(-n2c[n+](C)c3c(O)nc(N)nc32)cc1OC	103292780	LFNWCBITVJGXHS-UHFFFAOYSA-O	302.314	0.550	0	1	DCAF	
CN(C)C(=O)c1ccc2nc(CNCCNCC(=O)O)[nH]c2c1	587229132	PUIGRYCLVVOIOO-UHFFFAOYSA-N	319.365	0.029	0	1	DCAF	
CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(C)C)[C@H](O)[C@H]2O1	2356289541	WYSZIVGYFGTNSP-QIRZIZBZSA-N	300.399	0.187	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NC2CCCCC2)[C@H]1O)c1ccncc1	2356300034	SJHKLURYDSSIRF-HRCADAONSA-N	319.405	0.862	0	1	DCAF	
COC(=O)C[C@H]1CC[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1	199225835	ACGMYHJEYHFBEY-MGPQQGTHSA-N	322.361	0.212	0	3	DCAF	
O=C1c2cccc3[nH]c(=O)n(c23)CCN1[C@@H]1CN2CCC1CC2	149056751	UWHBCOHEASCLEA-CQSZACIVSA-N	312.373	0.880	0	1	DCAF	
COc1cc(CNC(N)=O)ccc1OC[C@@H](O)CNC(C)C	169336705	WASDKWTYNZIMLZ-LBPRGKRZSA-N	311.382	0.601	0	1	DCAF	
CC(C)NS(=O)(=O)c1c[nH]c(-c2nc3ncnc(N)c3[nH]2)c1	586935496	HWUCVPCKSLTHQY-UHFFFAOYSA-N	321.366	0.617	0	1	DCAF	
CC(=O)NC[C@@H]1COCc2nc3cc(S(C)(=O)=O)ccc3n21	2356299469	HWMOQQALPIAYAJ-SNVBAGLBSA-N	323.374	0.647	0	1	DCAF	
C[C@@]12CCC[C@@]3(C)C(=O)O[C@@H]([C@@H](O)[C@@]4(O)COC(=O)C=C14)[C@H]23	2356505276	YSEQPMYIGMORKQ-KTOKRVLESA-N	308.330	0.313	0	1	DCAF	
COC(=O)[C@H]1CN(C(=O)NC(C)C)CCN1C(=O)CSC	4270791	PNDWMXRHGLZLNN-SNVBAGLBSA-N	317.411	0.153	0	1	DCAF	biogenic
CC(C)=CCCC(C)=CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356441438	RMMXLHZEVYNSJO-DGADGQDISA-N	316.394	0.496	0	1	DCAF	
CN1[C@H]2C[C@@H](OC(=O)/C=C/c3ccccc3)C[C@@H]1[C@H](O)[C@H]2O	238775448	IZCQGLARMPGXJE-AFOUAHPASA-N	303.358	0.810	0	1	DCAF	
O=C1[C@H]2CN(S(=O)(=O)C3CC3)C[C@@H]2CN1Cc1cccnc1	299842289	FOQOCGXQMDCIGK-JSGCOSHPSA-N	321.402	0.464	0	1	DCAF	
O=C1Nc2nc(N3CCOCC3)sc2C(=O)N2CCC[C@@H]12	1857603330	NHJIULFRTKXXOR-QMMMGPOBSA-N	308.363	0.536	0	1	DCAF	
CCN1CCN(C(=O)[C@@H](C)n2ncn3cccc3c2=O)CC1	20467245	GTMMDLSAIVODAT-GFCCVEGCSA-N	303.366	0.221	0	1	DCAF	
Cc1ccc(S(=O)(=O)N2N=Cc3cc(F)ccc3B2O)cc1	195051404	NASNIOTVOHAZGR-UHFFFAOYSA-N	318.138	0.860	0	1	DCAF	
CC(C)OC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@@H]13)O2	195237841	ODFODHMLWHLQBT-CKENWRIRSA-N	321.373	0.899	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3ccc(C)nc3[nH]2)CC1	586955963	POFSVKJCJNNGMI-UHFFFAOYSA-N	309.395	0.910	0	1	DCAF	
CC(C)(CN)[C@@H](O)C(=O)NCCC(=O)NCCc1ccccc1	1857578586	KFRGHZZFJDWOFY-HNNXBMFYSA-N	321.421	0.197	0	1	DCAF	
CCOc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1	13743501	XYDCUDXJNVWIFC-UHFFFAOYSA-N	320.345	0.493	0	1	DCAF	
O=C(O)CCNC(=O)C[C@H]1CC(CCC2CCNCC2)=NO1	13760802	XIWZIQNUMUQYRV-CYBMUJFWSA-N	311.382	0.892	0	1	DCAF	
CC[C@H](C)[C@](O)(C(=O)O[C@@H]1CCN2CC=C(CO)[C@@H]12)[C@@H](C)O	14724056	JBFPDABFNHGRIT-FQNULLKNSA-N	313.394	0.063	0	1	DCAF	biogenic
CCOC(=O)CCc1nc2nc(N(C)CCO)ccc2[nH]c1=O	82231308	UKGGKTWWTKLVHZ-UHFFFAOYSA-N	320.349	0.242	0	1	DCAF	
CCN(CC)CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])OCC3	101635086	RIHCYHTYXVUFPN-UHFFFAOYSA-N	319.365	0.190	0	1	DCAF	
Cn1cc2c(nc(N3CCNCC3)n3nc(-c4ccco4)nc23)n1	1857593019	CYHILSSCRPEEOT-UHFFFAOYSA-N	324.348	0.681	0	1	DCAF	
COC(=O)[C@@H]1c2c(oc3cc(CO)cc(O)c3c2=O)CC[C@H]1O	2356388641	MKTAQUYGAHEXED-OQPBUACISA-N	320.297	0.555	0	1	DCAF	
C[C@@H](n1cnnn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1	6494329	TZDVVLNOTLSDHH-ZWNOBZJWSA-N	303.301	0.553	0	1	DCAF	
Cc1ccc(CN2CCN(C3CCNCC3)C(=O)C2=O)cc1	8608515	TTWUKAGQHJHXHB-UHFFFAOYSA-N	301.390	0.918	0	1	DCAF	
O=C(O)[C@@H]1CN([C@@H](c2ccccc2)P(=O)(O)O)CCN1	38327480	IQVRRMXXZQMFLA-WDEREUQCSA-N	300.251	0.221	0	1	DCAF	
O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNCC2	58506202	VEXMPESRUXSYPU-UHFFFAOYSA-N	319.361	0.642	0	1	DCAF	
COCCCNc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C	82203276	SECLIYMFXMPIGT-LBPRGKRZSA-N	307.398	0.935	0	1	DCAF	
COC(=O)C1=C[C@@H]2[C@@H](O)C(C)(C)C[C@]23[C@H]1COC(=O)[C@]31CO1	238766716	QXOPBRYZTGAOAU-IVWQEZMVSA-N	308.330	0.435	0	1	DCAF	
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1C[C@@H](O)C[C@@H]3O	257461624	KCNHESDRNJNLEV-JWIKGSIGSA-N	319.357	0.765	0	1	DCAF	
O=C(c1cc2c(Nc3ccncc3)ncnn2c1)c1nnn[nH]1	299833375	RURYSYBUSPUNOM-UHFFFAOYSA-N	307.277	0.612	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@H](O)[C@@H]2O)nn1C	2356312298	NQOMVCXIFJAPMQ-MHEUCROKSA-N	316.361	0.131	0	1	DCAF	
O=C1CO[C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2N1Cc1ccncc1	2356325153	NFTMSKGKFBHRRJ-UONOGXRCSA-N	313.361	0.417	0	1	DCAF	
CCCC(=O)OCn1c(=O)c(F)cn([C@H]2CCCO2)c1=O	28966471	VQTJKRBLTHCKJZ-SNVBAGLBSA-N	300.286	0.759	0	1	DCAF	
CNC(=O)C1(N2CCC[C@H]2C(=O)N2CC[C@H](O)C2)CCCCC1	2356462928	JNDBBTJDGAXMTJ-KBPBESRZSA-N	323.437	0.493	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@@H]3CC[C@H](O)[C@@H](O)[C@@H]3O)ccc12	29410457	SOFOZJXMHRHQHD-NSNWQYSKSA-N	320.341	0.979	0	1	DCAF	
Cc1ccc(C(C)C)cc1O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356690458	XURQNYQJIIMICH-DGADGQDISA-N	312.362	0.297	0	1	DCAF	
CO[P@](=O)(O)OC[C@H]1C=C[C@H](n2ccc(N)nc2=O)O1	26654855	MMQMEINXHDFGRC-VXNVDRBHSA-N	303.211	0.043	0	1	DCAF	
CCOC(=O)CNC(=O)N1Cc2ccccc2-n2nncc2C1	61924099	UBTVFHJDUVASTA-UHFFFAOYSA-N	315.333	0.856	0	3	DCAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NC1CCC1	95903585	SHEAGFRNNMNILH-RRFJBIMHSA-N	322.405	0.646	0	1	DCAF	
COC(=O)c1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1	587971076	SDQKKQGOAJUHJU-UWVGGRQHSA-N	304.258	0.848	0	1	DCAF	
C[C@@]1([C@@H](O)CO)N[C@H](C(=O)O)Cc2c1cnc1ccccc21	963229865	QIYHOYLYJNYMSP-OFQRWUPVSA-N	302.330	0.402	0	1	DCAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CCNC3)S[C@H]12	39405683	MOJIVCRQHQTAOW-QGOVLLJGSA-N	316.404	0.247	0	1	DCAF	
C[C@@H]1C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@H](C)[C@@]1(C)O)[C@H]23	15219463	PSUFRPOAICRSTC-RKCBOQEJSA-N	309.362	0.493	0	1	DCAF	
CCN(C)c1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@H](CO)S1	17987	SZTQIINOWFXPOD-VGMNWLOBSA-N	324.410	0.222	0	1	DCAF	
C=CCN(C)C(=O)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CN)nn1	8298111	NQTUAZDBHPGROL-CFVMTHIKSA-N	318.425	0.092	0	1	DCAF	biogenic
C[C@@H]1OC(P(=O)(O)O)=CC[C@H]1n1cnc2c(N)ncnc21	28762196	LURJUGLYUIGIRZ-NKWVEPMBSA-N	311.238	0.778	0	1	DCAF	
C[C@@H](O)[C@@H]1O[C@@H](n2cc(F)c3c(N)ncnc32)[C@](C)(F)[C@@H]1O	1772617283	GOICRUJVOCVGKW-BTRBQSSJSA-N	314.292	0.520	0	1	DCAF	
Cn1ccnc1CN[C@@H]1CO[C@@H](CNC(=O)CC(C)(C)C)[C@H]1O	2356287233	FNMPYYNWCPKUQH-XUJVJEKNSA-N	324.425	0.190	0	1	DCAF	
CC(C)NC(=O)NC[C@@H]1OC[C@@H](NCc2cccs2)[C@@H]1O	2356287378	HXEUIDPLOPBEGC-AGIUHOORSA-N	313.423	0.674	0	1	DCAF	
CC(C)NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NC(C)C)O[C@@H]2[C@H]1O	2356290204	LVZKNIZJJXWBNN-MUGBGTHKSA-N	300.399	0.185	0	1	DCAF	
CN1NC(=O)[C@]2(C)S[C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O	2356563365	ZGYVKWFYQSKYHC-CUOATXAZSA-N	303.343	0.459	0	1	DCAF	
CC(=C[C@H](O)[C@H](O)[C@@](C)(O)C1CCC(CO)CC1)C(=O)O	2356762019	RXXXOLSHEDHXLP-HCXFJGKASA-N	302.367	0.289	0	1	DCAF	
CO[C@H]1N([C@@H]2C[C@H](F)[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)Cl	27103379	SHSXDBAUEKBHQZ-NCGICRJXSA-N	310.709	0.158	0	1	DCAF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(CC2(O)O)[C@H]3C1)OCO5	85507871	YYPMZKSMVCVVMH-RLCCDNCMSA-N	317.341	0.507	0	1	DCAF	biogenic,in-vitro
CNC(=O)[C@@H]1C[C@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587235828	QIBUJEDYPHOOPO-RKDXNWHRSA-N	322.390	0.663	0	1	DCAF	
COc1cc2c(cc1C(N)=O)[C@]1(C=CN2)N[C@@H](C(=O)O)CS1	1857582927	QYIPJXXQVWUFIJ-QMTHXVAHSA-N	321.358	0.676	0	1	DCAF	
O=c1[nH]c2nonc2[nH]c1=NC12C[C@H]3C[C@@H](CC(O)(C3)C1)C2	1911570898	UGUZWNJEDWPJPT-PTXFUZPWSA-N	303.322	0.224	0	1	DCAF	
COc1ccc(-c2nnnn2[C@H]2CC(=O)[C@H]3OC[C@@H]2O3)cc1	4127358	ULEGEYRULHFLMG-JKOKRWQUSA-N	302.290	0.604	0	1	DCAF	
COC(=O)[C@@H]1Cc2c(OC)ccc(OC)c2[C@@H](O)[C@@H]1C(=O)OC	6004938	RWZOQXAXPWATJV-OWYVNGRQSA-N	324.329	0.872	0	1	DCAF	
CCOC(=O)c1cccc(NC(O)=C2C(=O)NC(=O)NC2=O)c1	15952738	AZCWJIOQXANOEZ-UHFFFAOYSA-N	319.273	0.411	0	1	DCAF	
CCSC[C@H](CO)O[C@H](CO)n1cnc2c(N)ncnc21	28091136	KTCCFJWVIXAWPG-DTWKUNHWSA-N	313.383	0.030	0	1	DCAF	
O=C1N[C@H](C(=O)NCCO[N+](=O)[O-])[C@H](c2cccnc2)S1	29333772	QADHLWAQVDWCGD-IUCAKERBSA-N	312.307	0.272	0	1	DCAF	
COc1cc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc(OC)c1	98209551	WVWPBPAOHICERF-UHFFFAOYSA-N	320.301	0.564	0	1	DCAF	in-vitro
O=C(O)[C@@H](O)[C@H](O)c1nc2cc(Br)ncc2[nH]1	586892491	SUFPCUWSWACDMT-BQBZGAKWSA-N	302.084	0.199	0	1	DCAF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(C=CO[C@@H](CO)C2=O)N1	962925640	WQVWPIZUWAIUGZ-SLEUVZQESA-N	307.277	0.094	0	1	DCAF	
O=C(O)c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc(=O)o1	2356850942	QCFAYXITEXFSLB-YGRLFVJLSA-N	320.253	0.786	0	1	DCAF	
COC(=O)C1(C(=O)OC)C[C@H](CO)C(=O)[C@H]1c1ccccc1	8682161	JVUJSBDSWMPUOC-VXGBXAGGSA-N	306.314	0.684	0	1	DCAF	
COc1c(C[C@@H](O)C(C)(C)O)c(=O)[nH]c2c3c(ccc12)OCO3	14618557	FDPMWTPQUHILQG-LLVKDONJSA-N	321.329	0.940	0	1	DCAF	biogenic
Nc1ncnc2c1ncn2[C@H]1O/C(=C(\F)Cl)[C@H](O)[C@@H]1O	27724106	XGUNXKSUYDVKHT-OYADSQAVSA-N	301.665	0.037	0	1	DCAF	
CC(=O)NC[C@H]1CN(c2ccc(-n3cncn3)c(F)c2)C(=O)O1	28019748	VRWZPGHWWXLUNF-NSHDSACASA-N	319.296	0.868	0	1	DCAF	
CC(=O)N[C@H](CN1CCOCC1)C(=O)NCc1ccccc1	29560202	ULAABYHPGYZMOQ-OAHLLOKOSA-N	305.378	0.140	0	1	DCAF	
CCC(=O)N[C@H]1CC[C@@H](CCn2cc(C3CC3)nn2)O[C@H]1CO	95907704	PUIRSJFEAIJHIY-YDHLFZDLSA-N	322.409	0.980	0	1	DCAF	
CC(=O)N[C@H]1C(=O)N(CCN2CCOCC2)c2ccccc21	102885102	DFMVQXKYJIFTGB-OAHLLOKOSA-N	303.362	0.543	0	1	DCAF	
O=C1[C@@H]2[C@@H]3C[C@H]([C@H](O)[C@H]3O)[C@H]2C(=O)N1c1cccc(Cl)c1	103756130	JHVMYMCZPFIKFZ-ZJJIEKDWSA-N	307.733	0.817	0	1	DCAF	
OC[C@H](O)[C@@H](O)c1nc2cc(Br)c(F)cc2[nH]1	586893675	YUVGCOIYZVWNCE-DTWKUNHWSA-N	305.103	0.851	0	1	DCAF	
O=C1CCc2cc3nc([C@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)[nH]c3cc2N1	587970452	HTIZWPJHEAFYTP-CNDDSTCGSA-N	315.285	0.946	0	1	DCAF	
O=C1COc2cc3[nH]c([C@@H]4[C@H](C(=O)O)[C@@H]4C(=O)O)nc3cc2N1	587971126	ULBRYHNUTQBIHR-JGPRNRPPSA-N	317.257	0.393	0	1	DCAF	
CC(=O)N[C@@H]1[C@H](c2ccc(C(F)(F)F)nc2)C[C@@H](O)[C@@H]1O	2356287094	YYUIVOLYURHLEK-SPFNVWMYSA-N	304.268	0.814	0	1	DCAF	
Cc1nc2cnc(N3CCNCC3)nc2n(-c2ccccc2)c1=O	4238382	LEHGGGIXTNRUOV-UHFFFAOYSA-N	322.372	0.894	0	1	DCAF	
NCC[C@@H](CN)OCc1ccc(CO[C@H](CN)CCN)cc1	13553199	VOLTVTQCXVXOAP-HOTGVXAUSA-N	310.442	0.072	0	1	DCAF	
O=C(C[C@H]1NCC[C@@H]1O)Cn1cnc2cccc(F)c2c1=O	43060173	LWCUYXHNXBAFIW-OLZOCXBDSA-N	305.309	0.218	0	1	DCAF	
CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1N1[C@@H]2CCC[C@@H]1CC2	100370925	CBIVFZXLBGGJIX-UXXRCYHCSA-N	307.394	0.619	0	1	DCAF	
Cn1ccnc1C(=O)NC[C@H]1OC[C@H]2CN(CC3CC3)CC[C@@H]12	299842275	FINBABQQKUEXBD-RBSFLKMASA-N	318.421	0.897	0	1	DCAF	
Cc1cc(C)n([C@@H]2N[C@H]3[C@H](C(=O)NC(=O)N3C)N2C(C)C)n1	618013207	HEWLTBBBGAFDGA-NQBHXWOUSA-N	306.370	0.146	0	1	DCAF	
C[C@]1(C(N)N)N[C@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962699469	ONSCHWNUNZUSMZ-CABZTGNLSA-N	321.274	0.902	0	1	DCAF	
CC(C)NC(=O)NCC1(COc2cnccn2)C[C@H](O)[C@@H](O)C1	2356301388	FIFZQFKFKXMJQP-RYUDHWBXSA-N	324.381	0.065	0	1	DCAF	
NC1=N[C@@]23CCCN2C(=O)c2[nH]cc(Br)c2[C@@H]3N1	13450503	YVIYYIINOVTGCN-KWQFWETISA-N	310.155	0.682	0	1	DCAF	biogenic
O=C1[C@H]2Cc3c([nH]c4ccccc34)CN2C(=O)CN1CCCO	16041451	DPXNUOUCOYLRQK-OAHLLOKOSA-N	313.357	0.646	0	1	DCAF	biogenic
N[C@H]1C[C@@H](N)[C@@H](O)C[C@@H]1C(=O)Nc1ccc(-n2ccnc2)cc1	27078043	SQXVFNQOLNKGTI-XQLPTFJDSA-N	315.377	0.236	0	1	DCAF	
CCS(=O)(=O)c1ccc2c(c1)N/C(=C\C(=O)OC)C(=O)O2	101370549	WXBACZWNJJYOIS-YFHOEESVSA-N	311.315	0.868	0	1	DCAF	
CS[C@]1(CO)C(=O)N2c3c(O)cccc3C[C@@H]2C(=O)N1C	206487467	HLTTVBPDCRSKFJ-YMTOWFKASA-N	308.359	0.174	0	1	DCAF	biogenic,in-vitro
OC[C@@H]1N[C@H](CSc2ccc3ccccc3c2)[C@@H](O)[C@H]1O	299804813	XQBCTHXMTMCBOJ-XUWVNRHRSA-N	305.399	0.986	0	1	DCAF	
COC(=O)c1cc(Cl)c2[nH]c([C@@H](O)[C@@H](O)CO)nc2c1	586894250	ZBMISLKSQRSAJF-WPRPVWTQSA-N	300.698	0.390	0	1	DCAF	
COC(=O)N[C@H]1C(=O)C[C@@H](O)C[C@@H]1c1ccc2c(c1)OCO2	653740405	AIYXVVKNNNTJAP-IMSIIYSGSA-N	307.302	0.947	0	1	DCAF	
Cc1c(O)ccc2c1[C@](C)(c1cn(C)nn1)N[C@H](C(=O)O)C2	963472312	PZZPHKLMZPUZBV-BONVTDFDSA-N	302.334	0.692	0	1	DCAF	
C[C@]1(CO)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@@H]1O	2356384339	FXOAJOJHPXOYTR-SWLSCSKDSA-N	308.286	0.038	0	1	DCAF	
N[C@H]1CCN2C(=O)c3cc(Br)ccc3NC(=O)[C@H]12	8296674	BSDJOTUAMGLNCR-WPRPVWTQSA-N	310.151	0.943	0	1	DCAF	biogenic
CCCCN1C(=O)[C@@H]2C[C@H](O)CN2C2(CN(C(C)C)C2)C1=O	2356289923	DJGZIUVHOYHLRR-STQMWFEESA-N	309.410	0.053	0	1	DCAF	
O[C@@H]1[C@H](NCc2cccc(F)c2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356646671	LQJIXCGDTZJYEN-QCODTGAPSA-N	319.336	0.838	0	1	DCAF	
C[C@H](O)[C@H]1C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@H](C)[C@H]1C)[C@@H]23	238758302	PDQYTWFUGHCZNA-FPPVMWEASA-N	323.389	0.739	0	1	DCAF	
Cc1cccc(C)c1C(=O)OCC(=O)[C@@H](N)CCCNC(=N)N	98208481	KMOPGYJBSQTHQA-LBPRGKRZSA-N	320.393	0.620	0	1	DCAF	in-vitro
Cn1cc(CN2CCC[C@H](Cn3cc(CCCO)nn3)C2)cn1	19812336	NLHDBPXRGJVWKT-AWEZNQCLSA-N	318.425	0.849	0	1	DCAF	
CC(=N)NCc1cccc(CNC(=O)[C@@H](N)CCC(=O)O)c1	1857537731	ZUYPQRGODSDJAV-ZDUSSCGKSA-N	306.366	0.582	0	1	DCAF	
c1ccc2c(c1)OC[C@@H](CNCCCNC1=NCCCN1)O2	26578775	ACOPJGUABVTKCV-CYBMUJFWSA-N	304.394	0.745	0	1	DCAF	
CCSC[C@H](CO)O[C@@H](CO)n1cnc2c(N)ncnc21	28091125	KTCCFJWVIXAWPG-IUCAKERBSA-N	313.383	0.030	0	1	DCAF	
O=P(O)(O)C(Oc1ccc(O)cc1O)P(=O)(O)O	29250786	ZRMOHYXRFUIHND-UHFFFAOYSA-N	300.096	0.116	0	1	DCAF	
CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@H](OC(=O)C(C)(C)C)[C@H]2O1	138446153	NDMSYNRWNQKWKS-NZFPMDFQSA-N	304.339	0.174	0	1	DCAF	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)NCc1ccco1	141937141	PYRCTAGCSFARAJ-MHWZDGSBSA-N	300.314	0.703	0	1	DCAF	
O=C1CSC[C@H](c2nc3nc(Br)c[nH]c-3n2)N1	587044383	UZDUZTGURQOPSJ-SCSAIBSYSA-N	314.168	0.971	0	1	DCAF	
C=C1O[C@]23C=C[C@@H]4[C@H](C(=O)OC)[C@H](O)O[C@H](OC2=C1[C@@H](C)O)[C@H]43	2356726354	YMKXORWCVJTAMW-LVGJJUOKSA-N	322.313	0.200	0	1	DCAF	
COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)CC[C@@H]1OC	2356747350	LKRMQFHRUZXDLB-ZBEGNZNMSA-N	320.297	0.820	0	1	DCAF	
CN1CCN([C@H]2CN(Cc3ccccc3)S(=O)(=O)C2)CC1	96021061	NBGNLUWTRNMIIH-HNNXBMFYSA-N	309.435	0.448	0	3	DCAF	
CNC(=O)NCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1	1628894	XEXVTTSSGLUEMU-AWEZNQCLSA-N	320.393	0.517	0	1	DCAF	
COCCCNS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C	215365438	OKIFWBWSXKXCJY-UHFFFAOYSA-N	306.344	0.056	0	1	DCAF	
CCCC(=O)NC[C@H]1O[C@H](OC)[C@H](O)[C@H]2OC(C)(C)O[C@@H]12	40917900	FUMMSBBRVFFGPO-ZMHPAJMFSA-N	303.355	0.155	0	1	DCAF	
CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@@H]1CO	95903515	AJWAIBTXRHZZRH-RRFJBIMHSA-N	312.410	0.728	0	1	DCAF	
O=S(=O)(NCCc1cnc2nc(O)nc(O)c2c1)C1CC1	587563719	WIPGNKIHYPQZED-UHFFFAOYSA-N	310.335	0.060	0	1	DCAF	
Oc1nc(O)c2cc3c(nc2n1)C1=CN2NC=NC2=NC1=CC3	587556343	VBNCOXUKTXRZMJ-UHFFFAOYSA-N	307.273	0.435	0	1	DCAF	
CNC(=O)c1cccc(CCc2c(O)nc(O)nc2C(=O)O)c1	1772638863	BNHREZDWNHAJBZ-UHFFFAOYSA-N	317.301	0.731	0	1	DCAF	
CC(C)C[C@H](NC(=O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O	1857544127	WQDZXAWSGIQGKR-YUMQZZPRSA-N	305.283	0.530	0	1	DCAF	
C[C@@H](n1cnnn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F	16561	BZRRAQASMHCQKT-NOZJJQNGSA-N	321.291	0.692	0	1	DCAF	
NS(=O)(=O)NC[C@H]1COc2cc(Cl)c(Cl)cc2O1	103245615	OKIYLRKHAKRWAL-YFKPBYRVSA-N	313.162	0.926	0	1	DCAF	
CC1=CC[C@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)CC1	2356463075	NZNWCYFBFHHMLM-DEPYFDJDSA-N	316.394	0.328	0	1	DCAF	
CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H]1[C@H]2C=CC=C[C@@](O)(O2)[C@@H]1C	2356720906	NCXFWJLAEBFDMA-UEWQXOOPSA-N	306.314	0.865	0	1	DCAF	
CC(=C[C@H](O)[C@@H](O)[C@](C)(O)C1CCC(CO)CC1)C(=O)O	2356762018	RXXXOLSHEDHXLP-BETDDWGKSA-N	302.367	0.289	0	1	DCAF	
COC(=O)[C@]1(O)C(=O)[C@H](C)[C@H]2Oc3cccc(O)c3C(=O)[C@@H]21	84602086	XYPBPLZXRNQQJN-XUHPIGTISA-N	306.270	0.075	0	1	DCAF	
OC[C@H]1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1	96910473	FYLOWVJRPNBUAZ-NSHDSACASA-N	302.382	0.684	0	1	DCAF	
COC(=O)c1ccnc2[nH]c([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)nc12	587970998	QFWRZXGRYBEDDY-POBXSPIYSA-N	305.246	0.243	0	1	DCAF	
CN(C)CCCN(C)c1c(N(C)CCCN(C)C)c(=O)c1=O	220280576	HGZSLDYSLPQDJU-UHFFFAOYSA-N	310.442	0.058	0	1	DCAF	
CO[C@H]1N([C@@H]2C[C@H](F)[C@H](CO)O2)C(O)=NC(=O)[C@@]1(C)Cl	5823878	SHSXDBAUEKBHQZ-DNWCPZERSA-N	310.709	0.158	0	1	DCAF	
Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](O)[C@H](CO)S3)c2n1	40818499	NOZHCNBZSZHKPW-CIUDSAMLSA-N	322.394	0.340	0	1	DCAF	
CCO[C@H]1CCN[C@@H]1C(=O)Cn1cnc2cccc(F)c2c1=O	82152321	MOCLKUFMBGPXLX-DZGCQCFKSA-N	319.336	0.872	0	1	DCAF	
COC[C@@H](C)Nc1nc(N2CCC[C@H](C(N)=O)C2)ncc1C	82203285	IJRNNFDNAWAGIS-NEPJUHHUSA-N	307.398	0.934	0	1	DCAF	
OC[C@H](O)[C@H](O)c1nc2c(F)cnc(Br)c2[nH]1	586888765	JLSDJTXWZCMTEX-FFWSUHOLSA-N	306.091	0.246	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@](CO)(C[C@H](O)CO)CC2=O	587491928	XMBUWPAUXXSUBL-MGPLVRAMSA-N	310.346	0.784	0	1	DCAF	
COc1cccc(-c2nnnn2[C@@H]2CO[C@H]3[C@H]2OC[C@H]3N)c1	2356832601	ICDVYWFSZIRFRZ-LPWJVIDDSA-N	303.322	0.015	0	1	DCAF	
COCCSc1nc(N)c(NC(=O)c2ccco2)c(=O)[nH]1	8565497	UPSOQAFXDNWHEP-UHFFFAOYSA-N	310.335	0.936	0	3	DCAF	
C[C@@H]1[C@H]2C[C@H]([C@H](S(=O)(=O)N3CCOCC3)C2=O)C1(C)C	3896250	CAGCIDMKRSNJDS-UZWSLXQKSA-N	301.408	0.898	0	1	DCAF	
CCCC[S@](=O)(CC[C@H](N)C(=O)O)=NP(=O)(O)O	58650391	ZUVPFRZYYQZWPS-VIIUKITBSA-N	302.289	0.149	0	1	DCAF	in-vitro
C[C@@H](O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	64526795	DERRDYZENKFECJ-SECBINFHSA-N	314.319	0.291	0	1	DCAF	
CCOC(=O)C[C@@H]1O[C@@H]2C[C@@H]3OCCC[C@@H]3O[C@@H]2C[C@@H]1O	2356700008	QOOXATGTXYGKLY-SNIKSBKOSA-N	300.351	0.795	0	1	DCAF	
CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](F)[C@H]1O	34800681	DUOQYMIAHQYRQT-ZODYKUIJSA-N	317.708	0.110	0	1	DCAF	
CCc1nc([C@H]2CCCN2C(=O)CCNS(C)(=O)=O)no1	89289991	CLEUCLQHSDGCSK-SECBINFHSA-N	316.383	0.235	0	1	DCAF	
CN(Cc1nc2cnnc(O)c2[nH]1)S(=O)(=O)c1cccnc1	586928870	MVBHYKQJPYAFTA-UHFFFAOYSA-N	320.334	0.274	0	1	DCAF	
OC[C@@H](O)[C@@H](O)c1nc2c(Cl)c(Br)cnc2[nH]1	586885419	CEVQNQXJIISFEL-CLZZGJSISA-N	322.546	0.760	0	1	DCAF	
Cc1c(O)ccc2c1[C@@H](c1cc(O)ncn1)N[C@H](C(=O)O)C2	963487786	DINUDRIRTNNHQD-IINYFYTJSA-N	301.302	0.885	0	1	DCAF	
CN(C)CCc1c[nH]c2ccc(CN3CCNS3(=O)=O)cc12	13738511	UWHVVRIUSATDPT-UHFFFAOYSA-N	322.434	0.922	0	1	DCAF	
O=c1[nH]c(N2CCC(CO)CC2)c(Br)c(=O)[nH]1	14972658	BEZOEPKTNQQPAS-UHFFFAOYSA-N	304.144	0.034	0	1	DCAF	
CC1=CC(=O)N(Nc2ncc(C(=O)O)c(C(F)(F)F)n2)C1=O	13818176	NTGBPHVWXUMFIZ-UHFFFAOYSA-N	316.195	0.836	0	1	DCAF	
COCCNC(=O)c1ccc2c(c1)[n+](=O)c(C(C)=O)c(C)n2O	138487567	CTHLGVTWUFYKRR-UHFFFAOYSA-O	320.325	0.680	0	1	DCAF	
O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCCCC1	150338585	RDMAQNZCDUKLGY-SYQHCUMBSA-N	317.389	0.989	0	1	DCAF	
CC(C)OC(=O)[C@@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C[C@@]23C=C[C@H]1O3	169293870	ODFODHMLWHLQBT-TVRNETQVSA-N	321.373	0.899	0	1	DCAF	
CCOC(=O)c1cc2c(=O)n(CC)c(=O)n(C3CC3)c2nc1N	299825338	CDRWMSYQCPHKNW-UHFFFAOYSA-N	318.333	0.672	0	1	DCAF	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@H]1CC(=O)N1CCOCC1	618013180	DOMINDOIWTUMID-SLEUVZQESA-N	318.377	0.053	0	1	DCAF	
C[C@@]1(CN2C(=O)CCC2=O)NCCc2c(C(=O)O)cccc21	963128135	ZWHIBKSULNMEKP-INIZCTEOSA-N	302.330	0.895	0	1	DCAF	
CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC1=O	2356623057	RPYZLCATMNZSON-AVGNSLFASA-N	311.426	0.813	0	1	DCAF	
CN(C)CCCNCCCNC(=O)/C(N=O)=C1/C=CC=CN1	103990898	ZQVHJOFBUXJIQQ-BUHFOSPRSA-N	307.398	0.685	0	3	DCAF	
COc1cc(C=CC(=O)OC[C@@H]2OC(=O)C[C@H]2O)ccc1O	2356419588	XRIDGQVLGQMCMX-YPMHNXCESA-N	308.286	0.634	0	1	DCAF	
CNC(=N)NCCNS(=O)(=O)c1cccc2cnccc12	27521264	AFCFMVZRLLLQKH-UHFFFAOYSA-N	307.379	0.257	0	1	DCAF	
COCc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)NC2CC2)nn1	2356298465	DVCRKHRAVJVYCM-KCPJHIHWSA-N	319.409	0.414	0	1	DCAF	
COc1c(F)c(N2CC[C@@H](N)C2)nc2ncc(C(=O)O)c(O)c12	28523183	OARQCTFZUAWQIJ-ZCFIWIBFSA-N	322.296	0.719	0	1	DCAF	
CC(=O)NC=CSC1=C(C(=O)O)N2C(=O)C(=C(C)CO)[C@H]2C1	2356445790	OXRGPSLVPTUXTM-SECBINFHSA-N	324.358	0.546	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2cccnc2)[C@@H]1O)C1CCCC1	2356518959	IUIZLBQOMKZLRS-JYJNAYRXSA-N	319.405	0.606	0	1	DCAF	
O=C1O[C@@H]2[C@H]3NC(=S)N(CC4CCCCC4)[C@H]3[C@@H]1C[C@H]2O	2356824689	GXKRJTNZIDTOBV-PPCPHDFISA-N	310.419	0.800	0	1	DCAF	
CN1[C@H]2C[C@H]3C[C@@H]1[C@H](O3)[C@@H]2OC(=O)[C@](O)(CO)c1ccccc1	238751730	XPSOWKZBQQGOCO-IXYRMGKJSA-N	319.357	0.022	0	1	DCAF	
CC1(C)OC[C@@H]2O[C@]3([C@H](O)CCO)OC(C)(C)O[C@H]3[C@H]2O1	299814525	LMYGIECOUAXPCD-MZODFIPJSA-N	304.339	0.128	0	1	DCAF	
CCCc1c(O)ccc2c1OC1(CC2=O)C(=O)NC(=O)NC1=O	587485686	QJKPJAPFLLNDJJ-UHFFFAOYSA-N	318.285	0.415	0	1	DCAF	
CCC1=NO[C@H](Cn2ncc(N3CCCN(C)CC3)cc2=O)C1	19789792	CZRVEXZBDDIMQS-HNNXBMFYSA-N	319.409	0.940	0	1	DCAF	
Cc1ccccc1NC(=O)N1C(=O)C[C@@H]1C(=O)NCCC(=O)O	1857620531	IVVOOUBTAXUXMJ-LLVKDONJSA-N	319.317	0.719	0	1	DCAF	
Cc1ccc2c(c1O)N[C@@H](O)[C@@H]1CC(/C=C\C(N)=O)=CN1C2=O	13366530	VGQOVCHZGQWAOI-NSNXWAEGSA-N	315.329	0.584	0	1	DCAF	in-vitro
CCCCc1noc([C@@H]2OC(C(=O)O)=C[C@H](N)[C@H]2NC(C)=O)n1	26377321	SZNFYDJPDQHAKP-XXILOJSOSA-N	324.337	0.284	0	1	DCAF	
COC(=O)C[C@H]1NN=C2N(CCN2c2ccc(Cl)cc2)C1=O	28869673	CGVTXIMVAPAPNK-LLVKDONJSA-N	322.752	0.795	0	1	DCAF	
N[C@H](Cc1ccccc1)C(=O)NC(Cc1c[nH]cn1)=C(O)O	69487665	OMZMXHWXRPTXMS-GFCCVEGCSA-N	302.334	0.924	0	1	DCAF	endogenous,in-vitro
Oc1ccc2cc(CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c1	96929403	XEDPXRGQUVRKPF-QKPAOTATSA-N	306.314	0.501	0	1	DCAF	
CN1CC[C@@H]2C[C@H](O)[C@H]3O[C@@H](O)c4cc5c(cc4[C@H]3[C@@H]21)OCO5	238730671	JUFPAXGQNKVGNT-JCTUEQRKSA-N	319.357	0.974	0	1	DCAF	
CCCCc1nc(Cl)c(C(=O)N[C@H](C(=O)O)[C@H](C)O)n1C	473129464	GWBVYMMMYNUKSV-CBAPKCEASA-N	317.773	0.980	0	1	DCAF	
CCOC(=O)[C@@H](C(C)=O)c1cc2c(O)nc(O)nc2nc1C	587559246	GSNFTDAHCALADK-JTQLQIEISA-N	305.290	0.980	0	1	DCAF	
C=C1NN=C(SCc2ccc(C(=O)OC)cc2)N(N)C1=O	957866327	QBXZRZPJYFPNSO-UHFFFAOYSA-N	306.347	0.797	0	1	DCAF	
COCc1cn(C[C@@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC(C)C)nn1	2356316043	YMMPKDALMUZMHR-SNPRPXQTSA-N	321.425	0.660	0	1	DCAF	
CC(C)=CCCC(C)=CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356441439	RMMXLHZEVYNSJO-LEOABGAYSA-N	316.394	0.496	0	1	DCAF	
COc1ccc(S(=O)(=O)n2nc(OC(C)=O)cc2N)cc1	13687375	QSXQTKUZIJRWNP-UHFFFAOYSA-N	311.319	0.636	0	3	DCAF	
COC(=O)C1=C(C)N[C@@]2(C)O[C@](C)(O)[C@@H](C(C)=O)[C@@]12C(C)=O	34172764	GUXWHVKCXPPRLQ-UQOMUDLDSA-N	311.334	0.272	0	1	DCAF	
COc1cc(O)c2c(c1)[C@]1(CC(=O)O[C@]1(C)CC(=O)O)OC2=O	13312117	FZUJVQNLGIAENK-CABCVRRESA-N	322.269	0.947	0	1	DCAF	biogenic
O=S1(=O)c2ccc(N3CCC[C@H]3CO)cc2O[C@@H]2CCN1C2	96019194	WOSKILJGTHIXLB-QWHCGFSZSA-N	324.402	0.803	0	3	DCAF	
Cc1nn([C@@H]2N[C@@H]3[C@H](C(=O)NC(=O)N3C)N2C(C)C)c(C)c1C	618013254	QEWANCWBKQCRAD-MBNYWOFBSA-N	320.397	0.454	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2cncc(Br)c2[nH]1	586890765	OUFIARRLGDXVPE-BQBZGAKWSA-N	302.084	0.199	0	1	DCAF	
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N[C@@H]1CCCC[C@H]1C	423289	XOUJOOZSRBQHQQ-VXNVDRBHSA-N	301.368	0.229	0	1	DCAF	
O=C1N[C@@H](C(=O)NCCO[N+](=O)[O-])[C@H](c2cccnc2)S1	29333767	QADHLWAQVDWCGD-BDAKNGLRSA-N	312.307	0.272	0	1	DCAF	
CN1CN(CCCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C1=O	40576204	GDWUFUFPJWBIGK-ZDUSSCGKSA-N	318.377	0.304	0	1	DCAF	
COCCCNc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C	82203240	FPDCMJGSWLBLQC-CYBMUJFWSA-N	307.398	0.948	0	1	DCAF	
O=C1CNC[C@H]2[C@H](c3ccc(Br)cc3)[C@@H](CO)N12	95795170	CPZPDKPINUWRBY-LOWVWBTDSA-N	311.179	0.708	0	1	DCAF	
CC(C)(CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@H]1C[C@@H]21	299823678	SJEPMOZSFYWLKA-NXEZZACHSA-N	313.361	0.823	0	1	DCAF	
CC(=O)N1[C@H]2CCN(C(=O)c3ccno3)C[C@@H]2C[C@@H]1CN(C)C	299843084	MADAQCJUWLMEGC-MJBXVCDLSA-N	320.393	0.688	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2c(Br)ccnc2[nH]1	586893965	WTEBSMBCANWSSL-NTSWFWBYSA-N	302.084	0.199	0	1	DCAF	
N=c1nn[nH]n1CC(=O)n1nc2cc1Oc1ccc(F)cc1-2	587876554	TZZKXQBXOGWKPQ-UHFFFAOYSA-N	301.241	0.534	0	1	DCAF	
C[C@@H]1N[C@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N1CCOCC1	618013182	DOMINDOIWTUMID-ZOWXZIJZSA-N	318.377	0.053	0	1	DCAF	
COc1cccc2cc3c(nc12)[C@](CO)(C[C@@H](O)CO)NCC3	963061786	XZUIWLGRXHBACL-CXAGYDPISA-N	318.373	0.320	0	1	DCAF	
CC(C=C[C@@]1(O)C(C)(C)[C@H](O)[C@H](O)C[C@@]1(C)O)=CC(=O)O	2356408765	OKHIJPOHAWSCLW-PZTHBURQSA-N	300.351	0.207	0	1	DCAF	
CC[C@@H]1C(=O)CCCCN2CC[C@@]3(OC(=O)[C@H](C)[C@H]3[C@H]1O)C2=O	2356418051	VZKGMGRBYGXXIX-RTDVULAYSA-N	323.389	0.907	0	1	DCAF	
Cc1oc2ncnc(N3CCC(C(N)=O)CC3)c2c1C(=O)O	20330289	BTIYAEVXGYJYAR-UHFFFAOYSA-N	304.306	0.931	0	1	DCAF	
CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	66103718	LLUQYJRYJAPGMA-CAOSSQGBSA-N	319.442	0.123	0	1	DCAF	
CC1(C)OC(=O)c2c1ccn(CCCN1CCOCC1)c2=O	84714437	RGMNOTIRLFSDOW-UHFFFAOYSA-N	306.362	0.976	0	1	DCAF	
CC(C)Oc1ccc2c(c1)n(O)c(NCCN(C)C)n[n+]2=O	377829923	OOWMLQFQNPHONB-UHFFFAOYSA-N	308.362	0.949	0	1	DCAF	
CNS(=O)(=O)NCc1nc2c(Br)ccnc2[nH]1	586942918	RICJWOXCCBBXQM-UHFFFAOYSA-N	320.172	0.274	0	1	DCAF	
COc1ccc(C[C@@H]2NC(=O)[C@@H](CC(C)C)NC2=O)cc1O	2356491976	UAAHEUFOBRJXPN-NEPJUHHUSA-N	306.362	0.973	0	1	DCAF	
O=C(C[C@]1(C(=O)O)CCC=C(CO)[C@@H]1O)c1cc(O)ccc1O	2356740409	GUVHIYQXEZUQDO-GOEBONIOSA-N	322.313	0.815	0	1	DCAF	
O=C(O)Cc1cs/c(=N/C(=O)COc2ccccc2)n1O	40411211	QXVSJDRBRXTZGV-BUHFOSPRSA-N	308.315	0.920	0	1	DCAF	
O=C1[C@@H]2CN(C(=O)[C@H]3CCCO3)C[C@H]2CN1CCN1CCCC1	299842694	IVWLFPAAFMRPTG-RBSFLKMASA-N	321.421	0.178	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2cc(Br)cc(F)c2[nH]1	586889486	MCHBRWXZEFODLK-HTQZYQBOSA-N	319.086	0.943	0	1	DCAF	
Cn1nccc1CS(=O)(=O)Cc1nc2ccnc(O)c2[nH]1	586922562	AKASXRKUTIAMFD-UHFFFAOYSA-N	307.335	0.512	0	1	DCAF	
COC(=O)NC(=O)C[C@H]1C(=O)N(C)C(=O)c2cc(OC)ccc21	13601354	YYIRTECXXJDAII-LLVKDONJSA-N	320.301	0.664	0	1	DCAF	
C[C@@H](CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1	13741887	CJHDDXZTEOGYGR-VIFPVBQESA-N	320.349	0.669	0	1	DCAF	
O=P(O)(O)C(O)(CCN1CCCCCC1)P(=O)(O)O	1545044	XPYMEVQMPWCDPH-UHFFFAOYSA-N	317.215	0.254	0	1	DCAF	
C[C@H](NS(C)(=O)=O)[C@H](c1cccs1)N1CCN(C)CC1	22458714	NRNJUMUIHULYBM-WCQYABFASA-N	317.480	0.974	0	3	DCAF	
C[C@]1(C(=O)NC2CCCC2)CCC(=O)N1CCN1CCOCC1	20152361	ROFJVTFJKZGSIO-QGZVFWFLSA-N	323.437	0.759	0	1	DCAF	
O=C(O)CSc1c(S(=O)(=O)c2ccccc2)no[n+]1[O-]	40896515	ZWRQOBHOOLILLP-UHFFFAOYSA-N	316.316	0.318	0	1	DCAF	
O=C(O)[C@@H]1CN(Cc2cccc(CP(=O)(O)O)c2)CCN1	26739567	QUUIEJSJXLOELW-LBPRGKRZSA-N	314.278	0.223	0	1	DCAF	
Nc1ncnc2c1ncn2[C@H]1O/C(=C(\F)Cl)[C@H](O)[C@H]1O	27724118	XGUNXKSUYDVKHT-DFJPOFPVSA-N	301.665	0.037	0	1	DCAF	
O=C1c2cc3c(cc2OCN1CCO)C(=O)N1CCC[C@@H]1O3	72170832	HTVNVVMJIBTLFH-ZDUSSCGKSA-N	304.302	0.426	0	1	DCAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NC1CCC1	95677462	RGLUKSSVDYQFDC-BFHYXJOUSA-N	308.378	0.256	0	1	DCAF	
CCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1CC	95871947	LVLKCEOMZOAXKB-AVRGHOLYSA-N	319.405	0.358	0	1	DCAF	
CN(Cc1nc2c(O)ncnc2[nH]1)S(=O)(=O)c1cccnc1	586928425	ATTXTVMAUACBGB-UHFFFAOYSA-N	320.334	0.274	0	1	DCAF	
O=P(O)(O)CCSCCn1cnc2c(O)ncnc21	1857534482	GYMPANWPFIMHMJ-UHFFFAOYSA-N	304.268	0.443	0	1	DCAF	
COCCN1CCN(C=C2NN=C(c3occc3C)O2)CC1	1857583415	ZOEUREHXQHWHKF-UHFFFAOYSA-N	306.366	0.932	0	1	DCAF	
O=c1cc(N2CCNCC2)n(Cc2ccccc2)c2ccnn12	1857639360	SMYRKXCXMSANLT-UHFFFAOYSA-N	309.373	0.954	0	1	DCAF	
CCCn1c(=O)c2c(ncn2CCCC[C@H](C)O)n(C)c1=O	5114728	IRZCBLPIFWYWRG-NSHDSACASA-N	308.382	0.858	0	1	DCAF	
COC(=O)CNc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C	82203712	XGYSTFOQQPFNLW-LLVKDONJSA-N	307.354	0.085	0	1	DCAF	
CNC(=O)[C@H]1C[C@H]2CN(C(=O)NCCc3ccccc3)C[C@@H]1O2	1857598988	VQMMFQWNORVCRS-KKUMJFAQSA-N	317.389	0.774	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@H]1C[C@@]2(O)C[C@@H](OC2=O)[C@@H]1O	2356488614	UDRNBJSMWYQCNZ-KLZCAUPSSA-N	320.297	0.128	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2nccs2)[C@@H]1O	2356536193	QWGXWYLEJIBKBS-QJPDTAOJSA-N	322.390	0.464	0	1	DCAF	
CCNC(=O)[C@H]1CCCN1[C@@H](C(=O)NC)c1cccc(O)c1	2356684339	NQJMFCYDGCWUDZ-ZIAGYGMSSA-N	305.378	0.780	0	1	DCAF	
O=S1(=O)C[C@H](N2CCCC2)[C@@H](COCc2ccccc2)N1	72121500	HJNQCHNLAJBOKZ-CABCVRRESA-N	310.419	0.969	0	3	DCAF	
NC[C@@H]1O[C@@H]2C[C@H](CC(=O)NCc3ccc(F)cc3)O[C@H]2[C@@H]1O	2356289756	YZQXRYCGEVVEME-CNRIWFPOSA-N	324.352	0.077	0	1	DCAF	
O=C(CNC(=O)OCc1ccccc1)NC[P@](=O)(O)CO	58569136	KXQKPKWJNCYPEY-UHFFFAOYSA-N	316.250	0.207	0	1	DCAF	
O=C(CP(=O)(O)O)N[C@@H](C1CCCCC1)P(=O)(O)O	28104990	MPZBHVQTRKFKON-SECBINFHSA-N	315.199	0.364	0	1	DCAF	
CC1=C2CC[C@](C)(O)[C@H]2C[C@@]2(C1)C(=O)[C@H]1C[C@@](O)(CO1)C2=O	2356745937	FUHJNJAAVSURSB-BRJGLHKUSA-N	306.358	0.916	0	1	DCAF	
CC[C@@H](C(N)=O)N1C[C@H](CS(=O)(=O)c2ccccc2)CC1=O	33978526	XPQPVUWOPMVDPW-YPMHNXCESA-N	324.402	0.573	0	1	DCAF	
CCOC(=O)c1cn[nH]c1NC(=O)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2	71332803	LNDDPQQQGMRVJK-XFWSIPNHSA-N	323.305	0.403	0	1	DCAF	
CC1=C(c2ccc3c(O)nc(O)nc3n2)[C@@H](C)N2NC=NC2=N1	587555852	QZGGHNJOUYLOTL-SSDOTTSWSA-N	311.305	0.774	0	1	DCAF	
OC[C@@H]1[C@@H]2O[C@H]3[C@@H](OC[C@H]13)[C@H]2n1cnc2c(Cl)ncnc21	169327023	DKBUEWAGGHLTBQ-QSJAUQRVSA-N	308.725	0.425	0	1	DCAF	
CN1CCN(C[C@H](O)COc2cc(=O)oc3ccccc23)CC1	299860624	JLMNVHDGTWNJGD-ZDUSSCGKSA-N	318.373	0.780	0	1	DCAF	
CN(C)C(=O)Cc1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587197511	PUKUJZZCSUHACA-UHFFFAOYSA-N	310.379	0.444	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@H](O)C=C(C(=O)O)C[C@H]1O	2356671678	HLTJQPFRKIIQGY-UMVBOHGHSA-N	320.297	0.454	0	1	DCAF	
CC1(C)CN(S(C)(=O)=O)C[C@H]2CN(C3CCC3)CCN21	2356303007	JMFBIJQVPBIEPS-CYBMUJFWSA-N	301.456	0.579	0	1	DCAF	
Cc1ccc2c(c1)=C/C(=C1/N=C(c3ccncc3)ON1)C(=O)N=2	104025613	CCNOFQDEKYADEV-FYWRMAATSA-N	304.309	0.524	0	3	DCAF	
O=C(NC[C@@H]1OC[C@H](NC2CCCC2)[C@@H]1O)c1ccncc1	2356727533	KEVUNCVLTDGDBH-KKUMJFAQSA-N	305.378	0.472	0	1	DCAF	
CC(=O)c1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)NC(C)C)nn1	2356855295	RBRYNWOTSCTEDN-HZSPNIEDSA-N	319.409	0.716	0	1	DCAF	
O=[P@]1(O)OC[C@H]2O[C@H](n3cc4ccccc4n3)[C@H](O)[C@@H]2O1	27519244	ZOTGEJJNOKMVIN-KKOKHZNYSA-N	312.218	0.810	0	1	DCAF	
CCNC(=O)[C@@H](N)Cc1ccc(OC(C)=O)c(OC(C)=O)c1	64564710	LQDBXJLUVNHORF-LBPRGKRZSA-N	308.334	0.543	0	1	DCAF	
O=C([C@@H]1CCCO1)N1C[C@H]2CCN(c3cnccn3)C[C@@H]2C1	299843238	OVXJHFCFCFJKFV-MCIONIFRSA-N	302.378	0.940	0	1	DCAF	
NC(=O)NCCC[C@H](N)c1nc2cc3c(cc2[nH]1)NC(=O)CC3	587260227	UNWVMQMLKBXCOK-VIFPVBQESA-N	316.365	0.896	0	1	DCAF	
COCCCNC(=O)Cn1ncn2c(cc3sccc32)c1=O	5108383	IVGGGMWSNBNFFF-UHFFFAOYSA-N	320.374	0.863	0	1	DCAF	
NC1=NC(NCC2(CO)CCC2)=C[C@@H](OCC2(CO)CCC2)N1	5566654	YCCJVKKFGSNXNQ-CYBMUJFWSA-N	324.425	0.003	0	1	DCAF	
O[C@H]1CN[C@@H](CNCC2CCN(Cc3ccccc3)CC2)[C@@H]1O	26502021	DRPOVXNOVAPPSV-BZSNNMDCSA-N	319.449	0.182	0	1	DCAF	
COCCn1c(=O)c(NCc2ccsc2)c2n(c1=O)CCN2	82204438	TZYLACNRFRXAMD-UHFFFAOYSA-N	322.390	0.756	0	1	DCAF	
COC(=O)C1=C[C@@H]2[C@@H](O)C(C)(C)C[C@@]23[C@H]1COC(=O)[C@]31CO1	238761353	QXOPBRYZTGAOAU-CAWIRYAWSA-N	308.330	0.435	0	1	DCAF	
CC(=O)O[C@H]1CC(C)=C2C[C@@H](O)[C@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12	238787286	TXHCRRBMSROPJF-UEOULVNRSA-N	324.373	0.948	0	1	DCAF	
COc1ccc(Cl)c2c1CCN[C@H]2[C@H](O)[C@@H](O)[C@H](C)O	963271884	WPJOQALLWVOYDK-MBTXQYBYSA-N	301.770	0.638	0	1	DCAF	
[O-][n+]1cccnc1NCc1ccc(CNc2nccc[n+]2[O-])cc1	1772624423	IEHVBEYCUOGTHD-UHFFFAOYSA-N	324.344	0.968	0	1	DCAF	
CC(=N)NCc1cccc(CNC(=O)[C@@H](N)Cc2cnc[nH]2)c1	1857537462	YXNFEVAQTRYGPS-HNNXBMFYSA-N	314.393	0.683	0	1	DCAF	
C[C@H]1SCC(=O)N(CC(=O)NCCc2ccccc2)C1=O	2711188	UURWFWVQUNXXTH-LLVKDONJSA-N	306.387	0.836	0	3	DCAF	
CCCCCn1c(=O)c(C)cn([C@@H]2C[C@H](O)[C@@H](CO)O2)c1=O	27711216	NKBLTVLVAKRXHE-XQQFMLRXSA-N	312.366	0.149	0	1	DCAF	
COC(=O)[C@H](CC(C)C)N[C@H](C(N)=O)[C@@H](N)Cc1ccccc1	29314125	MMMZTXZOLMOFPX-KKUMJFAQSA-N	321.421	0.588	0	1	DCAF	
N[C@H](Cc1nc2ccncc2cc1CP(=O)(O)O)C(=O)O	29391772	ILCOYNHKSQPUEM-SECBINFHSA-N	311.234	0.262	0	1	DCAF	
CC(C)(C)CC(=O)N[C@H]1[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	40917844	HRHUXGBKWXJPMW-YHALQVAKSA-N	317.382	0.137	0	1	DCAF	
CNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(Cl)cc1	84811007	HOXIAHKPNSRXDJ-OLZOCXBDSA-N	309.797	0.947	0	1	DCAF	
Cn1ccc(=N[C@@H]2C(=O)N3[C@@H](C(=O)O)C(C)(C)S[C@H]23)cc1	377813705	SOSLTVKKLIDCOY-JFGNBEQYSA-N	307.375	0.441	0	1	DCAF	
Cc1cc2c(cc1O)[C@]1(C=CO[C@H](C)C1=O)N[C@H](C(=O)O)C2	963490548	KSEZEINBWXQEPS-ABYOOWDOSA-N	303.314	0.996	0	1	DCAF	
Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC(=O)NC(C)C)[C@H]2O)n1	2356296475	MDKUTIHLBFOMRI-HTOAHKCRSA-N	324.381	0.233	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356317645	IDUIRDZPUJGCBE-RYPNDVFKSA-N	302.334	0.094	0	1	DCAF	
O=C1CO[C@@H]2CN(Cc3ncc[nH]3)C[C@H]2N1Cc1cccnc1	2356671235	RGPPJWYSUNVLHE-ZIAGYGMSSA-N	313.361	0.417	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1cccnc1	3905339	QUFBVLNPMPYRPT-NIFPGPBJSA-N	312.329	0.968	0	1	DCAF	
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC[C@H](O)[C@@H]3O	4102376	YDHBKYCFICHVSW-LPOXYFBYSA-N	319.357	0.765	0	1	DCAF	biogenic
Cc1c(CCc2ccccc2)n(COCCO)c(=O)[nH]c1=O	6520577	XKPROAWREUGCQG-UHFFFAOYSA-N	304.346	0.597	0	1	DCAF	
OC[C@@H]1O[C@H](Oc2cccc3ccccc23)[C@@H](O)[C@@H](O)[C@@H]1O	12406259	CVAOQMBKGUKOIZ-QRJUGERDSA-N	306.314	0.019	0	1	DCAF	
CC(=O)NC[C@H](C)NC[C@@H](O)COC(=O)c1ccccc1F	25969263	RTZXTYDLXKNRLU-CMPLNLGQSA-N	312.341	0.458	0	1	DCAF	
CC(C)Nc1nc(N)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)S1	27620646	ZGFIJNDJAMIYRB-IWSPIJDZSA-N	324.410	0.586	0	1	DCAF	
CCOC(=O)c1sc(N)nc1-c1ccc(P(=O)(O)O)o1	40428873	MKHRVPVZACRCRQ-UHFFFAOYSA-N	318.247	0.965	0	1	DCAF	
CCNC(=O)[C@@H]1C[C@H](N)CN1c1cc(CC)nc(N(C)C)n1	91964500	OANMKNXBOUSENG-JQWIXIFHSA-N	306.414	0.147	0	1	DCAF	
CCCCOC(=O)C[C@@]1(O)C(=O)O[C@@H]1C(=O)OCCCC	95620626	TYDSJOYVIREIOH-RISCZKNCSA-N	302.323	0.720	0	1	DCAF	endogenous,in-man
N[C@@H]1N[C@H](N)[C@@H]2C[C@@H](CN3CC[C@@H]4CCCC[C@H]43)CC[C@H]2N1	263620498	HDQIGGQUKAQTGU-AAGMYBPSSA-N	307.486	0.756	0	1	DCAF	in-vitro
OC[C@@H](O)[C@@H](O)c1nc2cc(Br)c(F)cc2[nH]1	586893677	YUVGCOIYZVWNCE-RKDXNWHRSA-N	305.103	0.851	0	1	DCAF	
COCCN1CC[C@]2(C1)N[C@H](C(=O)O)Cc1ccc(O)c(C)c12	963506681	FWPCOUVALNPFDP-SUMWQHHRSA-N	320.389	0.847	0	1	DCAF	
O=C1C=C2C=C[C@H](O)C[C@]2([C@]23C=C[C@@H](O)C[C@H]2CC(=O)O3)O1	2356467358	NOOSYYOKYXJNMX-WYEAJDFLSA-N	304.298	0.152	0	1	DCAF	
CC(=CC=C[C@H](C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O	2356488669	VZFRNCSOCOPNDB-NOHGZBONSA-N	311.334	0.973	0	1	DCAF	
Cc1c(Cl)c(S(N)(=O)=O)cc2c1NC=NS2(=O)=O	1628087	UNUUPKIWWPPKGU-UHFFFAOYSA-N	309.756	0.438	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1C[C@@]2(O)C[C@@H](OC2=O)[C@H]1O	2356488615	UDRNBJSMWYQCNZ-UNIGVISCSA-N	320.297	0.128	0	1	DCAF	
Cc1cn([C@H]2CC=C(P(=O)(O)O)O[C@H]2C)c(=O)[nH]c1=O	28763784	JTNJURZNNVOYIC-YUMQZZPRSA-N	302.223	0.214	0	1	DCAF	
CC(=O)NC[C@H]1CN(c2ccc(-n3ncnn3)c(F)c2)C(=O)O1	28021149	IKMGQHDLFFRXTD-JTQLQIEISA-N	320.284	0.263	0	1	DCAF	
CSc1nc(N)nc2c1ncn2CC(=O)NC[C@H]1CCCO1	61947347	QORJJWACJUZYAY-MRVPVSSYSA-N	322.394	0.426	0	3	DCAF	
CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N[C@@H]1C(=O)O	27645987	ZZWRSHUHDHXWEN-SRVKXCTJSA-N	313.398	0.105	0	1	DCAF	
COc1cccc(C=C[C@H](O)[C@@H]2OC(=O)O[C@@H]2[C@@H](C)O)c1CO	2356639468	RIMJYAIXPPJLSM-PWFWHMEDSA-N	324.329	0.846	0	1	DCAF	
CNC(=O)O[C@H]1CO[C@@H]2[C@H](OC(=O)c3ccccc3)CO[C@H]12	42891563	XVQSZSYQBPAKTI-YVECIDJPSA-N	307.302	0.734	0	1	DCAF	in-vivo
O=C(O)CN1CCN(C(=O)n2sc3ncccc3c2=O)CC1	1772608495	AWNYUHMSFMVGDS-UHFFFAOYSA-N	322.346	0.128	0	1	DCAF	
CCOc1cc2c(=O)c(C(=O)O)cn(C)c2c2nnn(C)c12	1857596678	TVUJHDNYPHWOLR-UHFFFAOYSA-N	302.290	0.917	0	1	DCAF	
Cc1ccc(C)n1Nc1ccc(N(CCO)C[C@H](C)O)nn1	26018550	HNKPSOITZJPIOW-ZDUSSCGKSA-N	305.382	0.950	0	1	DCAF	
COc1cc(O)c2c(c1O)C(=O)C([C@H](CO)C(C)=O)=CC2=O	14615711	FRMFORADSNGXNE-MRVPVSSYSA-N	306.270	0.609	0	1	DCAF	biogenic
CC(=O)[C@@H](c1ccc2c(O)nc(O)nc2n1)[C@@H]1CCC(=O)N1	587554322	HZJKETRESFDEMP-GZMMTYOYSA-N	302.290	0.387	0	1	DCAF	
NS(=O)(=O)c1ccc(S(=O)(=O)CCCCO)c(F)c1	13825317	JOLVGDBQVXAKML-UHFFFAOYSA-N	311.356	0.019	0	1	DCAF	
O[C@H]1CO[C@@H](O)[C@H](c2nc3ncncc3n2-c2ccccc2)C1	1857610707	FQIOCRAOVRBUBS-BFQNTYOBSA-N	312.329	0.999	0	1	DCAF	
COCCCNC(=O)C1=C(C)C(=O)OC12CCN(C(C)=O)CC2	20531826	LTDZCCZEWXSNRW-UHFFFAOYSA-N	324.377	0.394	0	1	DCAF	
COCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O	26376412	LGMOCBYVQVWKKA-NSHDSACASA-N	302.286	0.404	0	1	DCAF	
C[C@@H]1CCCC[C@@H]1OC(=O)CCNC(=O)[C@H](N)CC(=O)O	27636724	ZPPAXJNPZODVPN-MXWKQRLJSA-N	300.355	0.417	0	1	DCAF	
CC[C@@H](C)[C@@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27643400	YIXFYBYGKKXNGM-LDYMZIIASA-N	314.363	0.563	0	1	DCAF	
Nc1nc(NC2CC2)c2ncn(/C=C3\CC3(CO)CO)c2n1	27651069	WIQGWZWXZQTAOO-XBXARRHUSA-N	302.338	0.198	0	1	DCAF	
CC(C)Nc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)S1	40741594	ZGFIJNDJAMIYRB-CIUDSAMLSA-N	324.410	0.586	0	1	DCAF	
O=[P@@]1(O)OC[C@H]2O[C@H](n3cc4ccccc4n3)[C@@H](O)[C@@H]2O1	58508345	ZOTGEJJNOKMVIN-KXNHARMFSA-N	312.218	0.810	0	1	DCAF	
Cc1ccc([C@H]2CNN=C2S(=O)(=O)CC2=NCCO2)cc1	72118665	OERCZCUJMZOMMN-GFCCVEGCSA-N	307.375	0.839	0	1	DCAF	
COc1ncccc1CN1C[C@H]2OCCN(CCN(C)C)[C@@H]2C1	299843604	UVDSWUWDHIIHLH-HZPDHXFCSA-N	320.437	0.537	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NC2CCNCC2)[C@H]1O	2356287632	MYPXLHMFEISPOL-KCQAQPDRSA-N	313.442	0.009	0	1	DCAF	
CN1C[C@H]2COCCN2C2(C1)CN(C(=O)c1ccccc1)C2	2356288444	DOBBJZRZOKIPFS-HNNXBMFYSA-N	301.390	0.527	0	1	DCAF	
CC1(C)[C@H]2CC[C@]1(C)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2	34256140	JMCFZBXJPGDESD-CQXYJALYSA-N	316.394	0.018	0	1	DCAF	
COC[C@H](O)[C@@H](OC)[C@@H](OC)C1=C[C@@H]2C(C)=NN(C)[C@H]2N=C1	40395609	ABKRKGOVNBZEDU-GZBLMMOJSA-N	311.382	0.298	0	1	DCAF	
Nc1ncc(-c2ccncc2)nc1N1CCN(CCO)CC1	45338164	GPVRPYPRKCPLRG-UHFFFAOYSA-N	300.366	0.235	0	1	DCAF	
CN(C)C(=O)CO[C@H]1CC[C@H]2[C@@H]1OCCN2c1ncccn1	299841660	AGTDNBWDSKVOLU-OBJOEFQTSA-N	306.366	0.318	0	1	DCAF	
N=C(N)NCCC[C@H](NCc1c[nH]c2ccccc12)C(N)=O	13440150	FFEMNDCABCQPCS-ZDUSSCGKSA-N	302.382	0.375	0	1	DCAF	
Cc1cc(N2CCC(NS(C)(=O)=O)CC2)nc(N(C)C)n1	32565513	WDBPXNAZFAZQBF-UHFFFAOYSA-N	313.427	0.369	0	1	DCAF	
O=C(Nc1ccccn1)c1[nH]cnc1C(=O)N1CCNCC1	96910466	PVAZONKQKQMMRA-UHFFFAOYSA-N	300.322	0.102	0	1	DCAF	
O=C(O)CNCCNCc1nc2cnc(C(F)(F)F)[nH]c-2n1	587229397	WVSZEYKVJPFXEB-UHFFFAOYSA-N	318.259	0.087	0	1	DCAF	
Cc1cc2c(cc1O)[C@@]1(CCN3CCO[C@H]1C3)N[C@H](C(=O)O)C2	963548900	HYOKOFYKBTWNPH-JLJPHGGASA-N	318.373	0.599	0	1	DCAF	
CCC(CC)O[C@@H]1C=C(S(C)(=O)=O)C[C@H](N)[C@H]1NC(C)=O	1857558437	BVDOGODDZQYDRE-BFHYXJOUSA-N	318.439	0.724	0	1	DCAF	
CCCOC(=O)[C@@H](NC(=O)c1cccc(NC=O)c1O)[C@@H](C)O	2356800535	RBXIBXOTLWHNSW-SKDRFNHKSA-N	324.333	0.393	0	1	DCAF	
CC(=O)c1ccc(NC(=O)N[C@@H]2CO[C@H]3[C@H]2OC[C@H]3O)cc1	2356864291	VTDULJNBDRWIRX-YIYPIFLZSA-N	306.318	0.538	0	1	DCAF	
CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2cccn2C)[C@H]1O	2356866556	VNYOVBWCJZAAMT-CWVYHPPDSA-N	309.410	0.310	0	1	DCAF	
COc1ccc2c(c1)OC(N)=C1C(=O)N(CCO)C(=O)C[C@@H]12	206392465	IRDYTQCBDNOWFH-SNVBAGLBSA-N	304.302	0.093	0	3	DCAF	
COc1c(O)cc2c(=O)c3c(oc2c1C(=O)O)C[C@](C)(O)OC3	2356324437	ISAJBGUMENRTOX-OAHLLOKOSA-N	322.269	0.987	0	1	DCAF	
Cc1cc(=O)c2c(O)cc3c(c2o1)C(=O)[C@@H]1[C@H](O)NCC[C@H]1O3	2356456937	XGVNCYYOVHYTII-FMGDLQRFSA-N	317.297	0.679	0	1	DCAF	
CNC(=O)C1(N2CCC[C@@H]2C(=O)N2CC[C@H](O)C2)CCCCC1	2356462929	JNDBBTJDGAXMTJ-UONOGXRCSA-N	323.437	0.493	0	1	DCAF	
CN(n1c(O)nc2cc(Cl)ccc2c1=O)S(C)(=O)=O	71334693	HKKPQZZMZLNNBK-UHFFFAOYSA-N	303.727	0.283	0	1	DCAF	
CCCNc1nc(N)nc2c1ncn2[C@@H]1C[C@H](O)[C@H](CO)S1	40499255	ZQBUKPZOZDBCII-CIUDSAMLSA-N	324.410	0.588	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@@H](C[C@H](O)[C@H](O)CO)CC2=O	587486498	XWLDWCWNSQTCHF-TURNYIBQSA-N	310.346	0.783	0	1	DCAF	
NC[C@@H]1OB(O)c2c(OCCF)ccc(Br)c21	1772586686	BCVHPEXFEDFAAC-QMMMGPOBSA-N	303.924	0.515	0	1	DCAF	
CC(C)(C)NC[C@@H](O)COc1ncccc1S(C)(=O)=O	169316117	YEDJXBZXLZVWDS-SNVBAGLBSA-N	302.396	0.613	0	1	DCAF	
CC(C)C[C@@H](NC(=O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O	1857572370	WQDZXAWSGIQGKR-SFYZADRCSA-N	305.283	0.530	0	1	DCAF	
O=C1C[C@]2(C(=O)N1)C(=O)N(Cc1ccccc1)C(=O)c1cccn12	13781438	YDVVCCNGHDANGW-KRWDZBQOSA-N	323.308	0.413	0	1	DCAF	
CC(=O)Oc1ccccc1C(=O)OCc1nonc1C(N)=O	27851129	JYQBVVHIMCLFFL-UHFFFAOYSA-N	305.246	0.451	0	1	DCAF	
CN(CCN)C(=O)[C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2	45339609	JSVDWRPBUCMQGN-SOUVJXGZSA-N	305.378	0.029	0	1	DCAF	
NS(=O)(=O)c1cnccc1N1CCN(c2ccccn2)CC1	96932821	VCAZFWVXVKEZAG-UHFFFAOYSA-N	319.390	0.451	0	1	DCAF	
Cc1nc2[nH]c([C@H](O)[C@H](O)CO)nc2cc1Br	586888392	KFWBBASCUHLRFJ-HTQZYQBOSA-N	302.128	0.415	0	1	DCAF	
COCCNC(=O)[C@H]1CCCC[C@@H]1c1nc2c(N)ncnc2[nH]1	587230767	MHLAPXCARVKQTN-UWVGGRQHSA-N	318.381	0.972	0	1	DCAF	
CCOCCOCCOCCOCCOCCOCCO	16051851	UKXKPKBTMYNOFS-UHFFFAOYSA-N	310.387	0.098	0	1	DCAF	in-vitro
CCNc1cc(-c2nc(CCNC(=S)NC)n[nH]2)ccn1	26271162	DOZWNCUTZDOAKS-UHFFFAOYSA-N	305.411	0.935	0	1	DCAF	
Cc1ccc2c(n1)N(C)[C@@H](CO)CCN(C(=O)CN(C)C)C2	2356544451	PPFFMVZPNUJYDX-CQSZACIVSA-N	306.410	0.481	0	1	DCAF	
O=C(CSc1nncn1-c1cccnc1)N1CCOCC1	420894	PCIAUFUFECNJKC-UHFFFAOYSA-N	305.363	0.613	0	3	DCAF	
O=c1c2[nH]c3ccccc3c2nc(O)n1CCN1CCOCC1	13822206	YVZPEZDMGAENLM-UHFFFAOYSA-N	314.345	0.916	0	1	DCAF	
O=C(/C=C/c1ccc(O)cc1)N[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O	29226650	LKISCPFYYWYEEL-ADMZAUMBSA-N	319.313	0.027	0	1	DCAF	
OC[C@H]1O[C@H](n2c(Cl)nc3cc(F)c(F)cc32)[C@H](O)[C@@H]1O	49110676	ITDJEYVPFRMYES-DBIOUOCHSA-N	320.679	0.579	0	1	DCAF	
Cc1cn(CCCCC(F)(F)P(=O)(O)O)c(=O)[nH]c1=O	84669985	LFKPIRDYPZNWCV-UHFFFAOYSA-N	312.209	0.786	0	1	DCAF	
CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2C[C@@H](O)C(C)=C2[C@H]2OC(=O)[C@@H](C)[C@@H]12	238757565	HESYZWSIXKPOGQ-JCXGAQQHSA-N	324.373	0.948	0	1	DCAF	
O=C(O)CCCNC[C@H](O)COc1cc(=O)oc2ccccc12	299864660	RSWMFLKXZFINNH-NSHDSACASA-N	321.329	0.987	0	1	DCAF	
Nc1nc(O)c2nc(CSc3nnc(S)s3)[nH]c2n1	587025475	MWIWIPWAHPBWIY-UHFFFAOYSA-N	313.393	1.073	0	1	DCAF	
C[C@H]([C@@H]1NC(=O)[C@@H]2CCCC[C@@H]2N1)N(C)CC(=O)NC(C)(C)C	618014261	LHWZQYUCXRQDAL-CXTNEJHOSA-N	324.469	0.826	0	1	DCAF	
C[C@@H]1O[C@H](CNC(=O)c2cc3ccccc3o2)[C@@H](O)[C@H](O)[C@@H]1O	1857550207	CUCJZMCQSJRQDO-LMYWXWJPSA-N	321.329	0.033	0	1	DCAF	
COC(=O)[C@]1(O)c2c(oc3cccc(O)c3c2=O)C=C[C@H]1OC	2356726074	WEUMJLIWMAXFKG-BDJLRTHQSA-N	318.281	0.901	0	1	DCAF	
O=S1(=O)c2ccc(N3CCC[C@H]3CO)cc2O[C@H]2CCN1C2	96019214	WOSKILJGTHIXLB-STQMWFEESA-N	324.402	0.803	0	3	DCAF	
O=P(O)(O)C(C[n+]1cccc(Cl)c1)P(=O)(O)O	35049965	KTOHQZRDYOYSTC-UHFFFAOYSA-O	302.567	0.309	0	1	DCAF	
COC(=O)[C@]1([C@@H](O)[C@@H]2C=CCCC2)NC(=O)[C@@H]2CCO[C@@]21C	136677717	WDIRUGQHYYJBHM-BFPXCNAZSA-N	309.362	0.540	0	1	DCAF	
Oc1nc(O)c2nc(-c3cnc4ncnn4c3C(F)F)[nH]c2n1	587128026	FODBJTQSWLSIFL-UHFFFAOYSA-N	320.219	0.806	0	1	DCAF	
C[C@]1(C(N)N)N[C@@H](C(=O)O)Cc2c(C(F)(F)F)cc(F)cc21	962699473	ONSCHWNUNZUSMZ-SKDRFNHKSA-N	321.274	0.902	0	1	DCAF	
CC[C@@H](C)NC(=O)C1CCN(S(=O)(=O)N2CCCC2)CC1	219341	MKVOWKKWKMTMKJ-GFCCVEGCSA-N	317.455	0.954	0	3	DCAF	
COC(=O)C[C@H]1CC[C@H](NC(=O)Cc2ccccc2)[C@@H](CO)O1	95600927	HKTNRPUGACLION-QLFBSQMISA-N	321.373	0.817	0	3	DCAF	
C[C@H](NC(=O)c1[nH]cnc1C(=O)N(C)CCO)c1ccccc1	169304690	GQXKQWLNZGTVAY-NSHDSACASA-N	316.361	0.965	0	3	DCAF	
CCOC(=O)[C@@]12NN=N[C@@H]1[C@H]1CO[C@H](c3ccccc3)N1C2=O	6403419	VPVGVICVNTYXMQ-RTWAVKEYSA-N	316.317	0.567	0	1	DCAF	
N=C(N)NCCC[C@H]1C(=O)N(C(=O)c2ccccc2)[C@@H]1C(=O)O	13860489	MRKOFZIYRYJJKV-MNOVXSKESA-N	318.333	0.002	0	1	DCAF	
C[C@@H]1CC[C@H](O)[C@@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1	14948377	UCLREHMXXQTUHT-ZHAHWJHGSA-N	324.329	0.660	0	1	DCAF	biogenic
CC1(C)O[C@@H]2CO[C@@]3(COC(N)=O)OC(C)(C)O[C@H]3[C@@H]2O1	28003096	QHGKBTIHLOXSSL-SKNMHBRKSA-N	303.311	0.480	0	1	DCAF	
O=C1N=CC=C2C(S(=O)(=O)N3CCCNCC3)=CC=C[C@H]12	45393639	VZKUYTWRUBYVAM-LBPRGKRZSA-N	307.375	0.219	0	1	DCAF	
CC(C)(C)c1ccc2c(=O)n(NS(C)(=O)=O)c(=O)[nH]c2c1	71333413	FVTUHAPUGBERSJ-UHFFFAOYSA-N	311.363	0.490	0	1	DCAF	
Cc1cnc(N2CCN(C)CC2)nc1N[C@H]1CCSC1=O	82202115	FUAPDRCWAGMBFN-NSHDSACASA-N	307.423	0.981	0	1	DCAF	
CN(CCCCCCN(C)S(C)(=O)=O)S(C)(=O)=O	103269412	ZSBJQCBXUHINGN-UHFFFAOYSA-N	300.446	0.330	0	1	DCAF	
CCS(=O)(=O)NCCCc1nc2ccc(CCO)cc2[nH]1	586943790	LBDNAXGFJUCVKK-UHFFFAOYSA-N	311.407	0.970	0	1	DCAF	
C=c1cc(C)oc1=C1N=C(c2c(C)ncc3c2CCNC3)NO1	1857584787	CCZNFKCOOHAPKE-UHFFFAOYSA-N	310.357	0.395	0	1	DCAF	
C=CCN1C(=O)[C@@H]2CN(C(=O)c3cccnc3)CCN2C1=O	5434097	KBMUNXCOXMXJMN-LBPRGKRZSA-N	300.318	0.356	0	1	DCAF	biogenic
O=C(CC[C@H]1CC[C@H]2CN[C@H](C(=O)O)C[C@H]2C1)Nc1nnn[nH]1	13756267	NQISSZXEZHNZIT-YTWAJWBKSA-N	322.369	0.397	0	1	DCAF	
COCCNC(=O)[C@@H]1CCCN([C@H]2N=CNc3onc(C)c32)C1	299872721	SJRANRHEMGPXBU-DGCLKSJQSA-N	321.381	0.910	0	1	DCAF	
OC[C@H](O)[C@H](O)c1nc2c(Cl)c(Br)cnc2[nH]1	586885421	CEVQNQXJIISFEL-FFWSUHOLSA-N	322.546	0.760	0	1	DCAF	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)NCC1CC1	618014372	XMEGTWFALXHXQW-JVLSTEMRSA-N	302.378	0.721	0	1	DCAF	
C[C@H]1C[C@H]2CC[C@H]3OC(=O)[C@H]([C@@H]1SC[C@H](N)C(=O)O)[C@@]23O	653913901	QITMDCVRBQSBHL-IWLJYRIESA-N	315.391	0.223	0	1	DCAF	
O[C@H]1[C@H](n2ccnc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccc1F	2356404830	YAJSJIMRDNGAHU-CWVYHPPDSA-N	319.336	0.838	0	1	DCAF	
CO[C@H]1CC(=O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@H](O)[C@H](C)O1	2356415492	MSPRUHVHCMWMJI-FQEZBEIASA-N	304.339	0.233	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2ccccn2)[C@@H]1O)C1CCCC1	2356698435	VZJRQRYUNTXCTQ-JYJNAYRXSA-N	319.405	0.606	0	1	DCAF	
COC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](N)CC(C)C	2356713315	FEQGKTYBQUKDOW-NWDGAFQWSA-N	315.414	0.180	0	1	DCAF	
NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)cc1	1017268	WYIGXCYBDSWIDO-UHFFFAOYSA-N	303.299	0.530	0	1	DCAF	
COc1ccc(C[C@H]2NC(=O)[C@H](CC(C)C)NC2=O)cc1O	2356491977	UAAHEUFOBRJXPN-NWDGAFQWSA-N	306.362	0.973	0	1	DCAF	
CCSC[C@@H]1N[C@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@H]1O	58575247	VWBWUCDQZUSUQC-HSDOENETSA-N	309.395	0.028	0	1	DCAF	
COC(=O)c1cc(Cl)c2[nH]c([C@H](O)[C@@H](O)C(=O)O)nc2c1	586889520	MCIRGBZGTGUNNV-RKDXNWHRSA-N	314.681	0.482	0	1	DCAF	
COc1cc2c3c(c1)O[C@H](c1c(N)nc(O)nc1O)[C@@H](C2)C3=O	587432679	KIHNGYICCYWCJM-MADCSZMMSA-N	315.285	0.967	0	1	DCAF	
O=c1[nH]c(=O)n([C@@H]2CO[C@H](CO)C2)cc1/C=C/Br	27620092	PUVOYSWPIMMHQU-XOINZRLQSA-N	317.139	0.225	0	1	DCAF	
CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@H]1[C@H](C)[C@@]2(O)C=CC=C[C@H]1O2	2356720903	NCXFWJLAEBFDMA-MCNYYOBOSA-N	306.314	0.865	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccncc2)[C@H]2CO[C@@H](O2)[C@H]1N1CCCC1	2356815360	CQGOCSGITJFNBX-LJIZCISZSA-N	305.378	0.120	0	1	DCAF	
CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)/C(=C(\C)CO)[C@H]2C1	38822755	OXRGPSLVPTUXTM-SBPHBMPXSA-N	324.358	0.546	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1ccccn1	195405886	WYCYCWCNULVPLB-AAXDQBDMSA-N	312.329	0.968	0	1	DCAF	
CNC[C@@H]1Oc2c(N)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C	95849820	CZXYLKJVFUIZEK-WDMOLILDSA-N	307.394	0.708	0	1	DCAF	
NS(=O)(=O)Cc1ccc(-c2nc3c(O)ncnc3[nH]2)cc1	586930214	OALNAGBRWVUXSM-UHFFFAOYSA-N	305.319	0.514	0	1	DCAF	
OC[C@@H](O)[C@@H](O)c1nc2ccc(F)c(Br)c2[nH]1	586887790	GCSHZXALCGVEQS-HZGVNTEJSA-N	305.103	0.851	0	1	DCAF	
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1n1c(Cc2ccccc2)n[nH]c1=O	1857969	GSTNNBSMXDUVBT-STQMWFEESA-N	324.340	0.749	0	1	DCAF	
COc1ccc(C=CC(=O)O[C@H]2[C@H](O)[C@@H](O)O[C@@H](C)[C@H]2O)cc1	2356422455	DAEQWCVOWRLLNI-QARITNPTSA-N	324.329	0.079	0	1	DCAF	
O[C@](CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F	103237409	RHDJWYAFQYOMIA-OAHLLOKOSA-N	323.347	0.349	0	1	DCAF	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)NCc1ccco1	141624761	PYRCTAGCSFARAJ-JYILRKAJSA-N	300.314	0.703	0	1	DCAF	
O=C(O)C[C@@H](O)[C@@H](OC(=O)C=Cc1ccc(O)cc1)C(=O)O	2356285897	WZHTXSWUIFRTCQ-ZWNOBZJWSA-N	310.258	0.237	0	1	DCAF	
O=C1N[C@H](C(=O)NCCO[N+](=O)[O-])[C@H](c2ccco2)S1	29310535	QJDJEYPXRYEBEQ-YUMQZZPRSA-N	301.280	0.470	0	1	DCAF	
O=C(N[C@@H]1CCN2C(=O)[C@@H]3CCCN3C(=O)[C@@H]12)c1cccs1	2356315310	MWRRQYZTXOOKNT-JFGNBEQYSA-N	319.386	0.452	0	1	DCAF	
Nc1ccc(S(=O)(=O)Nc2nccc(-n3cncn3)n2)cc1	1911577403	JGMIMMIUNANSHA-UHFFFAOYSA-N	317.334	0.440	0	1	DCAF	
COc1ccc(S(=O)(=O)Cc2nc3c[nH]c(=N)[nH]c-3n2)cc1	586920024	DEYYKLBQHFXGSU-UHFFFAOYSA-N	319.346	0.700	0	1	DCAF	
COc1ccc2c(c1)[C@]1(C[C@H](O)[C@@H](CO)O[C@@H]1O)N[C@@H]1CC[C@H]21	962995255	MPSYZBNIGCMQDH-KFTDAMQQSA-N	321.373	0.200	0	1	DCAF	
O=C(CN1CCC[C@H](O)C1)Cn1cnc2ccccc2c1=O	36473663	DPOKJLYZHISKBQ-LBPRGKRZSA-N	301.346	0.422	0	1	DCAF	
C/C(=C\C=C\[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	38690790	VZFRNCSOCOPNDB-AJKFJWDBSA-N	311.334	0.973	0	1	DCAF	in-vivo
COc1ccc2c(=O)n(CC(=O)C[C@H]3NCC[C@@H]3O)cnc2c1	42923202	HBSAEHHTNZHLQE-CABCVRRESA-N	317.345	0.087	0	1	DCAF	
C[C@@H](NC(=O)CCCC[C@@H](N)C(=O)O)[C@H](O)C(F)(F)F	95920560	GCYIIHHJPYOBBJ-BHNWBGBOSA-N	300.277	0.387	0	1	DCAF	in-vitro
O=C(O)c1cc(F)cc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c12	587970972	PRSIBGDGZAAXOB-YUMQZZPRSA-N	308.221	0.899	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NCc2ccccn2)[C@@H]1O	2356287806	QDHIMCCZPSZXJT-DZKIICNBSA-N	321.421	0.852	0	1	DCAF	
CC(C)N(C(=O)NC(=O)NC[C@H]1CCCO1)S(C)(=O)=O	3215012	NVARYOWRFBREIA-SECBINFHSA-N	307.372	0.255	0	3	DCAF	
O=C(NCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1ccccn1	3905337	WYCYCWCNULVPLB-NIFPGPBJSA-N	312.329	0.968	0	1	DCAF	
O[C@@H]1[C@H](O)CN2C[C@@H](CCOCc3ccccc3)C[C@@H](O)[C@H]12	5834740	QIVNXWLCWJSNQS-MZBWOGCUSA-N	307.390	0.380	0	1	DCAF	
COc1cc(C2=N[C@H](C(=O)N(C)OC)CN2)cc(OC)c1OC	40411088	UOCWPXDNANJRPF-JTQLQIEISA-N	323.349	0.451	0	1	DCAF	
NS(=O)(=O)c1ccc(-c2ccc(C(=O)NCCO)cc2)cc1	473154425	HHTRRLDKXBHKKT-UHFFFAOYSA-N	320.370	0.723	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccn2)[C@H]2CO[C@@H](O2)[C@H]1n1ccnc1	2356317644	IDUIRDZPUJGCBE-QMIVOQANSA-N	302.334	0.094	0	1	DCAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C[C@H](O)C(C)=C2[C@@H]2OC(=O)[C@H](C)[C@H]12	2356509928	HESYZWSIXKPOGQ-ZHZIMZDESA-N	324.373	0.948	0	1	DCAF	
COC(=O)C=CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)OC	2356809305	APPWQVVLKYFIKR-GFCCVEGCSA-N	307.302	0.322	0	1	DCAF	
CC(C)NC(=O)Nc1nnc([C@H]2C[C@H](O)[C@@H](CO)O2)s1	61903458	GTSVMMAZGJFBGE-XLPZGREQSA-N	302.356	0.251	0	3	DCAF	
OC[C@H]1O[C@@H](n2c(Cl)nc3cc(F)c(F)cc32)[C@H](O)[C@@H]1O	5932808	ITDJEYVPFRMYES-GWOFURMSSA-N	320.679	0.579	0	1	DCAF	
C=Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(N)C3)nc21	29335136	BRXQDBJZPOBZTC-UHFFFAOYSA-N	304.281	0.482	0	1	DCAF	
CC(=O)NC[C@H]1CN(c2cccc(S(C)(=O)=O)c2)C(=O)O1	40641430	ZDVYTOXILXAHIZ-NSHDSACASA-N	312.347	0.551	0	1	DCAF	
COc1cccc(CC(=O)NCC2=N[C@H](C(=O)O)CS2)c1	84731907	VOAIWILVTKUYGK-NSHDSACASA-N	308.359	0.952	0	1	DCAF	
NS(=O)(=O)c1ccc(CCNc2nc(F)nc(F)n2)cc1	96940377	OUNVQDGTNYDRFN-UHFFFAOYSA-N	315.305	0.452	0	1	DCAF	
O=C(CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@H]2C1)NC[C@@H]1CCCO1	101730274	MWEFAQMXOZMFMI-YLXLXVFQSA-N	318.373	0.479	0	1	DCAF	
COCCNC(=O)[C@H]1CC[C@H]2[C@@H](CCN2c2ncc(F)cn2)O1	299843780	YATMOHXARKXSEP-YNEHKIRRSA-N	324.356	0.505	0	1	DCAF	
NS(=O)(=O)c1c[nH]c(-c2nc3c(C(=O)O)cccc3[nH]2)c1	586930810	YYKSLRVJBIPWAL-UHFFFAOYSA-N	306.303	0.904	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCC2CCCC2)[C@@H]1O	2356297488	VCOCRKQGEJTVKA-YXMSTPNBSA-N	307.394	0.997	0	1	DCAF	
COC(=O)[C@@H]1[C@H](O)C(C)=CO[C@H]2Oc3cccc(O)c3C(=O)[C@@H]21	2356720563	CVSKSSNNXWXUSO-JFILPPLUSA-N	320.297	0.994	0	1	DCAF	
CC(=O)Oc1ccccc1C(=O)NCCCC[C@H](N)C(=O)O	96929816	YUJHOTPVMHZTFP-LBPRGKRZSA-N	308.334	0.924	0	1	DCAF	
CC(C)[C@H](N)C(=O)N[C@@H](CC1=CN[C@@H]2C=CC=C[C@@H]12)C(=O)O	100681114	MPMGVUWJKBTCKR-CRWXNKLISA-N	305.378	0.527	0	1	DCAF	
CCN(CC)CCNc1n[n+]([O-])c2c3c(ccc2[n+]1[O-])CCC3	102062381	COKJABKYKDAENA-UHFFFAOYSA-N	317.393	0.744	0	1	DCAF	
COC(=O)c1cc(Cl)c2[nH]c([C@@H](O)[C@H](O)CO)nc2c1	586894247	ZBMISLKSQRSAJF-SCZZXKLOSA-N	300.698	0.390	0	1	DCAF	
C[C@@H]1O[C@H](OC(=O)c2cc3ccccc3[nH]2)[C@H](O)[C@H](O)[C@@H]1O	2356659726	PRFUBIMQTZDEPA-HPWSRTATSA-N	307.302	0.152	0	1	DCAF	
Cc1ccc(C(C)C)cc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356690459	XURQNYQJIIMICH-LEOABGAYSA-N	312.362	0.297	0	1	DCAF	
Nc1nc(Cl)c2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3F)c2n1	27309417	KZWCKSDWNUNZDJ-JTGULSINSA-N	302.693	0.256	0	1	DCAF	
CNC(=O)CCCOc1ccc2c(c1)CN1CC(=O)N=C1N2	26851618	QYIYMHQAIMQJHA-UHFFFAOYSA-N	302.334	0.715	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NC2CCCC2)[C@@H]1O)c1ccncc1	2356727532	KEVUNCVLTDGDBH-ILXRZTDVSA-N	305.378	0.472	0	1	DCAF	
CC(C)Nc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO	84668938	OYNKWAOFBDDCKM-WTKPLQERSA-N	304.354	0.444	0	1	DCAF	
CC1=CC[C@H](C(C)(C)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC1	86035696	NZNWCYFBFHHMLM-TVDPOAAXSA-N	316.394	0.328	0	1	DCAF	in-man
CNc1ncnc2c1c(F)cn2[C@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F	84567029	XZVHVSRNYRSDHA-HRHBAESBSA-N	314.292	0.591	0	1	DCAF	
O=S1(=O)c2c(cccc2N2CC[C@@H](O)C2)O[C@@H]2CCN1C2	96019209	LDAYJESNHROWMX-GHMZBOCLSA-N	310.375	0.413	0	3	DCAF	
NCCNc1ccn2ncc(-c3ccc4[nH]c(=O)[nH]c4c3)c2n1	96286357	QUUBUYOWQZWVPC-UHFFFAOYSA-N	309.333	0.937	0	1	DCAF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5	3831256	UQCNKQCJZOAFTQ-DXEWXGHRSA-N	301.342	0.745	0	1	DCAF	
O[C@@](CN1CCNCC1)(Cn1cncn1)c1ccc(F)cc1F	103237407	RHDJWYAFQYOMIA-HNNXBMFYSA-N	323.347	0.349	0	1	DCAF	
CC(=O)NC=CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]2C1	2356538774	PRPNUZWHFGSGRV-KDILMLJESA-N	312.347	0.235	0	1	DCAF	
C[C@@H]1O[C@H](Oc2cccc3cccc(O)c23)[C@H](O)[C@@H](O)[C@@H]1O	2356723270	COYQMRKCMVTQJJ-KFFKLXLCSA-N	306.314	0.752	0	1	DCAF	
CCn1cc(C(=O)O)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21	3913605	PQHFZVMDVPDWPQ-UHFFFAOYSA-N	324.358	0.970	0	3	DCAF	
CN1C(=O)CO[C@@H]2CN(Cc3ccc(S(C)(=O)=O)cc3)C[C@@H]21	2356286407	RGPRGQDOTXPIHF-UONOGXRCSA-N	324.402	0.132	0	1	DCAF	
NS(=O)(=O)c1ccc(C(=O)Nc2nnc(S)s2)cc1	29479241	LBGVCTHGPAGHRZ-UHFFFAOYSA-N	316.389	0.727	0	1	DCAF	
O=C1C[C@]23OC(=O)C[C@]2(C[C@]2(O)COc4cc(O)ccc4[C@H]23)O1	2356554190	QWXRYLMIAVBHJK-QKPAOTATSA-N	318.281	0.374	0	1	DCAF	
C[C@H](O)[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C	66259728	WKMBFPKAOMQXOR-BPNCWPANSA-N	318.373	0.826	0	1	DCAF	
CC[C@@H](C(=O)O)[C@@H]1O[C@H]2OC=C(C(=O)OC)[C@H]3C=C[C@]1(O)[C@H]32	238758547	ILVQHXXGELZSSA-BOSGJCBOSA-N	310.302	0.443	0	1	DCAF	
COc1cc2c3c(c1)O[C@]1(C=C(C(=O)O)OCC1=O)[C@@H](C2)C3=O	587454965	HCRABIQJPUKQKG-XXFAHNHDSA-N	316.265	0.749	0	1	DCAF	
Nc1nccnc1C(=O)NN1C(=O)CS[C@@H]1c1ccccc1	653918491	VHIFPCJHEYFFEJ-CQSZACIVSA-N	315.358	0.978	0	1	DCAF	
CCCCN1C(=O)[C@H]2C[C@@H](O)CN2C2(CN(C3CCC3)C2)C1=O	2356734448	OYOOBDGDVSVMOS-ZIAGYGMSSA-N	321.421	0.197	0	1	DCAF	
C[C@@H](COC(=O)C1CCCCC1)NC(=O)[C@H](N)CC(=O)O	27651821	BQAAJGYPDVSQIH-GXSJLCMTSA-N	300.355	0.417	0	1	DCAF	
CCOC(=O)/C=C/N[C@@H](CCC(N)=O)C(=O)OC(C)(C)C	49071344	CIHIFYBQBDXUPU-DDXVTDLHSA-N	300.355	0.629	0	1	DCAF	
CC(C)C[C@@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O	238767987	GUUJALLPQBZBHH-DCDXPUDHSA-N	313.394	0.063	0	1	DCAF	
O=C(C[C@@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NCC1CC1	95904311	MQVWIFZUWSBIEA-MJBXVCDLSA-N	308.378	0.113	0	1	DCAF	
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2ccc(C=O)cc2)[C@H](O)[C@H]1O	257670125	YHVJUTOZYWQYSQ-LMYWXWJPSA-N	310.302	0.276	0	1	DCAF	endogenous,in-man
[B]C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]1c2ccsc2C(=O)[C@H]1O	254140886	CAWMFZFMGZYNIS-BBBLOLIVSA-N	320.179	0.755	0	1	DCAF	
O=C(NCc1nc2c(O)nc(S)nc2[nH]1)c1cscn1	587028754	VFOJVTCOIZJWMC-UHFFFAOYSA-N	308.348	0.734	0	1	DCAF	
CC(=O)O[C@@H]1[C@@H]2C(=O)N1C(=O)CC/C=C\CCC(=O)O[C@@H]2C	169298657	VHHBLNRYEJEICL-AIUZKRISSA-N	309.318	0.923	0	1	DCAF	
CC(C)[C@@H]1C(=O)O[C@H]2[C@@H](C)CN[C@@H]2C(=O)NCCCCN1C	169324132	WAPNTUKKBCHLJJ-FQUUOJAGSA-N	311.426	0.373	0	1	DCAF	
Nc1nc(O)c2ncn(COCCCCP(=O)(O)O)c2n1	13604165	LQGNKADADORFAP-UHFFFAOYSA-N	317.242	0.046	0	1	DCAF	
Nc1ncnc2c1nc(Br)n2[C@@H]1CC[C@@H](O)[C@H]1O	169349399	MGOVQXRLKVDSIY-XAHCXIQSSA-N	314.143	0.228	0	1	DCAF	
O=C(CCN1C(=O)N[C@H]2CCCC[C@H]2C1=O)N1CCOCC1	618011900	PHXNQFLWKVQLRX-NEPJUHHUSA-N	309.366	0.346	0	1	DCAF	
Cc1cc(=O)oc2cc(OC[C@H](O)Cn3cnnn3)ccc12	1857573666	BXVWPMIWLYWWGG-SNVBAGLBSA-N	302.290	0.528	0	1	DCAF	
CCOC(=O)c1nc2c(=O)[nH]c3ccc(NC(C)=O)cc3n2n1	13677422	DLJSJZLQXHJRTF-UHFFFAOYSA-N	315.289	0.706	0	1	DCAF	
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1CC[C@@H](O)[C@@H]3O	257651132	YDHBKYCFICHVSW-AQMVCYDESA-N	319.357	0.765	0	1	DCAF	
CCOC(=O)N1CCN(C(=O)n2nnc3cccnc32)CC1	299840619	VQTGYFFKDTXEAC-UHFFFAOYSA-N	304.310	0.569	0	1	DCAF	
CCn1c(=O)n(O)c(=O)c2c1ncn2CCc1ccccc1	473083158	AVBQYYJZMJKIAP-UHFFFAOYSA-N	300.318	0.860	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2cccc(OC(F)(F)F)c2[nH]1	586884889	BBAAXUKAKKXJTF-HTQZYQBOSA-N	306.196	0.940	0	1	DCAF	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2c[nH]c(=N)[nH]c-2n1	587232087	SVEZVWXMFWXKTO-NXEZZACHSA-N	318.381	0.753	0	1	DCAF	
COC(=O)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1	587971074	SDQKKQGOAJUHJU-ILWJIGKKSA-N	304.258	0.848	0	1	DCAF	
O=C(O)c1cccc2c1CCN[C@@]21CC[C@H]2[C@H]1CN[C@H]2C(=O)O	963124936	RGNJYOUMHRZQJT-VYHVBIQSSA-N	316.357	0.808	0	1	DCAF	
C[C@H](NC(=O)C1(C[P@](=O)(O)[C@H](C)N)CCCC1)C(=O)O	1857603179	JRVQUENGLRHHHG-DTWKUNHWSA-N	306.299	0.711	0	1	DCAF	
Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC(=O)NC(C)C)[C@H]2O)n1	2356296479	MDKUTIHLBFOMRI-RGDJUOJXSA-N	324.381	0.233	0	1	DCAF	
O=C(CCn1c(=O)[nH]c2ccsc2c1=O)NC[C@@H]1CCCO1	2601725	XIFMJENCROMRBW-VIFPVBQESA-N	323.374	0.437	0	1	DCAF	
CCCCCn1c(=O)c(C)cn([C@H]2C[C@H](O)[C@@H](CO)O2)c1=O	27711220	NKBLTVLVAKRXHE-YNEHKIRRSA-N	312.366	0.149	0	1	DCAF	
CC[C@H](C)[C@](O)(CCO)C(=O)O[C@H]1CCN2CC=C(CO)[C@@H]12	2356587835	ZETUNZGCNKKTSH-ATVPRXPUSA-N	313.394	0.064	0	1	DCAF	
COC(=O)[C@@H]1c2c(oc3cc(C)cc(O)c3c2=O)C[C@H](O)[C@H]1O	2356672012	UGJKECHXCXKYNU-MCCGJVOXSA-N	320.297	0.342	0	1	DCAF	
COC(=O)C[C@@H](OC(=O)C=Cc1ccc(O)c(OC)c1)C(=O)O	2356681711	CTGMCYNSUYQXFH-GFCCVEGCSA-N	324.285	0.974	0	1	DCAF	
O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@H](O)C[C@]2(O)C[C@H]1OC2=O	95617915	PZLNXMHSYFPCAE-OTCYKTEZSA-N	320.297	0.128	0	1	DCAF	endogenous,in-man
CN[C@@H](C(=O)N[C@H](CC[C@H]1C=C[C@@H](N)C=C1)C(=O)O)C(C)C	238737986	HVMXRHIFEALNRH-AAVRWANBSA-N	309.410	0.650	0	1	DCAF	
Cc1c(Br)cnc2[nH]c([C@@H](O)[C@H](O)CO)nc12	586892500	SVLQNYPZJQETHR-SVRRBLITSA-N	302.128	0.415	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2c(S)nc(S)nc2[nH]1	586920763	XRSPSLBKWBQWAD-REOHCLBHSA-N	307.297	0.108	0	1	DCAF	
CCOc1cc(-c2cccc(F)c2)nn1C1=NC(=O)C(=O)N1	587872622	ONUMKMPCRAAZOI-UHFFFAOYSA-N	302.265	0.948	0	1	DCAF	
NS(=O)(=O)c1cccc2nc([C@H](O)c3cccc(O)c3)[nH]c12	586888827	CZJZYQMOKABRIN-CYBMUJFWSA-N	319.342	0.998	0	1	DCAF	
CCNC1=NS(=O)(=O)c2cc(S(C)(=O)=O)ccc2N1	13643973	OKOWMCARPGSIJT-UHFFFAOYSA-N	303.365	0.170	0	1	DCAF	
CCOC(=O)CN1C(=O)C(=O)N(Cc2ccccc2C)C1=O	38982497	GSIJQHRBRXRQHM-UHFFFAOYSA-N	304.302	0.849	0	1	DCAF	
CC[C@H](C)c1cn([C@@H]2C[C@H](O)[C@H](CO)S2)c(=O)[nH]c1=O	40720213	XHYDFBYSTTYMHM-ASXGKARISA-N	300.380	0.407	0	1	DCAF	
N[C@@H](C(=O)O)[C@H]1[C@H](CNC(=O)Nc2ccccc2)[C@H]1C(=O)O	40896536	COQOPZFREOMIMJ-UKKRHICBSA-N	307.306	0.167	0	1	DCAF	
CC1(C)[N+]([O-])=c2ccc(COc3ccc(C=O)cc3)cc2=[N+]1[O-]	66251416	MLEYSQPQJSLGKP-UHFFFAOYSA-N	312.325	0.806	0	1	DCAF	
COc1ccc(-c2cc(C(=O)N(CCO)CCO)n[nH]2)cc1	95594262	WKKVGOFGIBTASD-UHFFFAOYSA-N	305.334	0.512	0	1	DCAF	
CC(C)=CCOc1ccc(C[C@]2(O)NC(=O)CN(C)C2=O)cc1	238736517	ZINXBXMBDZMGJW-QGZVFWFLSA-N	318.373	0.851	0	1	DCAF	biogenic,in-vitro
O=C(O)[C@H](O)[C@H](O)c1nc2cc(Br)c(F)cc2[nH]1	586885482	CINSZKUBRRWJKW-JGVFFNPUSA-N	319.086	0.943	0	1	DCAF	
CCOC(=O)Cn1cc(CN2C(=O)COc3ccccc32)nn1	1772581067	GPOWIMZDILVARA-UHFFFAOYSA-N	316.317	0.767	0	1	DCAF	
CCOC(=O)c1cnc(SCCN2CCOCC2)nc1O	1857762925	MTHKLIXMPBUVDM-UHFFFAOYSA-N	313.379	0.783	0	1	DCAF	
COCC(=O)NC[C@@]1(COc2cccc(C)n2)C[C@H](O)[C@H](O)C1	2356300419	JIJUMUOABDSJRL-VIKVFOODSA-N	324.377	0.033	0	1	DCAF	
CC(C)=CCC[C@H](C(=O)O)[C@H]1CN(C[C@@H](O)CCO)C(=N)N1	2356403919	YBDFOLPJANBFKD-RWMBFGLXSA-N	313.398	0.385	0	1	DCAF	
O[C@H]1[C@H](n2cncn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccc1	2356455091	GMRHDVDMPJFBCY-FQKPHLNHSA-N	302.334	0.094	0	1	DCAF	
CN(C)C1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2F)S1	149040015	CYHGHUGKKWLART-YQOPPWPCSA-N	318.292	0.367	0	1	DCAF	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2cnnc(O)c2[nH]1	586960345	BBYZRYVSYWCPOI-BYPYZUCNSA-N	305.323	0.990	0	1	DCAF	
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@@]31[C@H](O)CN(C)C2	900836	YLFKDWVECRVHGB-GDLHICMESA-N	303.358	0.821	0	1	DCAF	biogenic
O[C@@H]1[C@H](NCc2cccs2)[C@H]2CO[C@@H](O2)[C@H]1n1ccnc1	2356446872	IDUKSPLZDXRYDI-RGDJUOJXSA-N	307.375	0.760	0	1	DCAF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5	113132820	UQCNKQCJZOAFTQ-VJUNAUMWSA-N	301.342	0.745	0	1	DCAF	in-vitro
Cn1c(=O)c2cc(C3=CCO[P@](=O)(O)O3)ccc2n(C)c1=O	2356787897	BSRHWLBMAZDRAP-UHFFFAOYSA-N	324.229	0.725	0	1	DCAF	
C/C(=C\C=C/[C@H](C)C(=O)O)[C@@H]1CN[C@@H](C(=O)O)[C@H]1CC(=O)O	257589305	VZFRNCSOCOPNDB-VTAGXCSRSA-N	311.334	0.973	0	1	DCAF	endogenous,in-man
O=C(O)[C@H](O)[C@@H](O)c1nc2cc(Br)ncc2[nH]1	586892494	SUFPCUWSWACDMT-RNFRBKRXSA-N	302.084	0.199	0	1	DCAF	
CC(C)(C)OC(=O)[C@H](N)CCc1nc2c(O)nc(N)nc2[nH]1	587256951	WUSYOPALYQBEKH-ZCFIWIBFSA-N	308.342	0.242	0	1	DCAF	
Cc1ccccc1NC(=O)N1C(=O)C[C@H]1C(=O)NCC(=O)O	1857609699	NLQHYWXHKAUDSX-JTQLQIEISA-N	305.290	0.329	0	1	DCAF	
COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc(OC)cc2)CN1C(C)=O	8299675	FCPFEZJSDWEKSY-JSGCOSHPSA-N	320.345	0.587	0	1	DCAF	biogenic
O=C(O[C@H]1CC(CO)=C(CO)[C@H]1CCO)c1ccc(O)cc1	12153470	OAIGSTQIANLVTK-HIFRSBDPSA-N	308.330	0.601	0	1	DCAF	biogenic
CN1C(=O)C[C@]2(C1=O)C(=O)N(C)C(=O)c1ccc(Cl)cc12	13601193	UTNUIFPWDQXBNY-AWEZNQCLSA-N	306.705	0.579	0	1	DCAF	
CCn1cc(C(=O)O)c(=O)c2c(N)nc(N3CCCC3)nc21	27324287	MPVRLANTHPAYMD-UHFFFAOYSA-N	303.322	0.692	0	1	DCAF	
CCCCCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO	96917061	LJYWPQIMJPYJED-ZDUSSCGKSA-N	302.415	0.569	0	1	DCAF	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)N1CCOCC1	618013181	DOMINDOIWTUMID-YWPYICTPSA-N	318.377	0.053	0	1	DCAF	
C[C@@]12C(=O)N(CCO)CC(=O)N1CCc1c2[nH]c2ccccc12	2111647	FNBPBWFYVIBNDV-QGZVFWFLSA-N	313.357	0.602	0	1	DCAF	biogenic
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccccc1	84758862	FPFCFOIMTFHSNY-UHFFFAOYSA-N	314.345	0.788	0	1	DCAF	in-vitro
C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](O)[C@H](O)C(=O)O1	169345661	ZACUXJNBMSDSMR-HESNGBLBSA-N	314.378	0.128	0	1	DCAF	
CC(C)NC(=O)NC[C@@H]1OC[C@H](NCc2cccs2)[C@@H]1O	2356287379	HXEUIDPLOPBEGC-AVGNSLFASA-N	313.423	0.674	0	1	DCAF	
CC(C)[C@](O)(C(=O)OCC1=CCN2CC[C@H](O)[C@@]12C)[C@H](C)O	2356461040	SQOFOICCLANSLR-DDUYRFODSA-N	313.394	0.063	0	1	DCAF	
COc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC2=O)cc1O	2356491978	UAAHEUFOBRJXPN-RYUDHWBXSA-N	306.362	0.973	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2nccs2)[C@H]1O	2356536194	QWGXWYLEJIBKBS-YTLQFRNZSA-N	322.390	0.464	0	1	DCAF	
CC1(C)[C@@H]2CC[C@]1(C)C[C@@H]2O[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356536464	KYOOOHWGMSUHMK-VCRDLPPCSA-N	316.394	0.018	0	1	DCAF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3cccnc3)[C@@H]2O)c1	2356604102	SQRRSSRNOOSDDE-OWYFMNJBSA-N	316.361	0.402	0	1	DCAF	
O=C1C[C@H]([C@@H](O)[C@@]2(CO)CC(=O)c3c(O)cccc3O2)CO1	2356817442	DKZBSBHPZOTUCG-SVGYWBMUSA-N	308.286	0.013	0	1	DCAF	
Cn1c(Cn2nnc3ccccc32)nnc1SCC(N)=O	416147	DSZBMOIUCXIICF-UHFFFAOYSA-N	303.351	0.186	0	3	DCAF	
Cc1cn(CC(=O)NCc2nc3ccccc3[nH]2)c(=O)[nH]c1=O	95570036	FUVZVRFZRSZHMM-UHFFFAOYSA-N	313.317	0.038	0	3	DCAF	
O[C@@](Cn1cncn1)(Cn1ccnn1)c1ccc(F)cc1F	9470585	ZYGXNJCVNMLSJR-CYBMUJFWSA-N	306.276	0.736	0	1	DCAF	
Nc1cccc2c1nc(N)c1nn(-c3ccc(O)cc3)c(=O)n12	13580775	HGPGWKPULHQQMQ-UHFFFAOYSA-N	308.301	0.903	0	1	DCAF	
C[C@@H](CNC(=O)[C@H](N)CC(=O)O)C(=O)OC1CCCCC1	27651616	PAKKEKSNZBRWCM-GXSJLCMTSA-N	300.355	0.417	0	1	DCAF	
C[C@H]1OC(P(=O)(O)O)=CC[C@H]1n1cnc2c(N)ncnc21	28762197	LURJUGLYUIGIRZ-RNFRBKRXSA-N	311.238	0.778	0	1	DCAF	
COP(=O)(COCCOn1cnc2c(N)ncnc21)OC	28770435	BSZPCLVBOYHFJE-UHFFFAOYSA-N	317.242	0.297	0	1	DCAF	
COCC[C@H]1CC[C@H]2C(=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@@H]23)C1	29485959	AMNBYWRYJLYLAK-UWHIDBLNSA-N	309.362	0.999	0	1	DCAF	
O=c1[nH][nH]cc1-c1ccnc(NCCCN2CCOCC2)n1	299849416	JUVMUOWEBJIWHZ-UHFFFAOYSA-N	304.354	0.294	0	1	DCAF	
COC(=O)c1cc2nc([C@@H](N)CCCNC(N)=O)[nH]c2cn1	587259169	HKOWIDUVKNUQGY-ZETCQYMHSA-N	306.326	0.193	0	1	DCAF	
C[C@@H]1c2cc3c(O)nc(O)nc3nc2C[C@@H](C(=O)O)[C@@H]1C(=O)O	587560382	GXVREGQHXLKIMM-NVMQTXNBSA-N	319.273	0.497	0	1	DCAF	
Nc1ncn(CC(=O)n2ncc3ccc(Cl)cc3c2=O)n1	587652286	BFRVQXCLYCNPQE-UHFFFAOYSA-N	304.697	0.564	0	1	DCAF	
O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@H]2O1)NC1CC1	2356288369	BYXQRNMCPKDNFU-CNBXADPUSA-N	310.394	0.083	0	1	DCAF	
COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@H](N)[C@H]3O)c2cc1OC	2356381733	XHVKJXVFLZTBJW-FQKPHLNHSA-N	321.333	0.038	0	1	DCAF	
CCCOC(=O)[C@@H]1[C@@H]2C=C[C@]3(CN(CCCOC)C(=O)[C@H]13)O2	101928035	WOASBWCMPINWIO-RSUWNVLCSA-N	309.362	0.758	0	1	DCAF	
O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2	28456314	UCKMCHCSOYXGOJ-UHFFFAOYSA-N	305.334	0.599	0	1	DCAF	
Nc1ncc(-c2nc(N3CCOCC3)c3cccnc3n2)cn1	103255559	YLXILPLJXMFTQF-UHFFFAOYSA-N	309.333	0.901	0	1	DCAF	
COc1ncc(-c2cc(N3CCN(C)CC3)nc(N)n2)cn1	40423279	KSQVGLYYIJALAS-UHFFFAOYSA-N	301.354	0.276	0	1	DCAF	
O=C1N[C@H](Cn2nnc3ccccc3c2=O)N[C@H]2CCCC[C@@H]12	618012391	FXWPNCDFSBYDBY-SCDSUCTJSA-N	313.361	0.396	0	1	DCAF	
CNS(=O)(=O)c1cc(-c2nc3c(OC)nccc3[nH]2)n(C)c1	586947345	MNXNEMQFZRPXSQ-UHFFFAOYSA-N	321.362	0.880	0	1	DCAF	
CCOC(=O)C1=C(C)N(NC(N)=O)[C@]2(O)CCCC(=O)[C@@]12C	17195107	XYXQRAFHHCMRIC-KBPBESRZSA-N	311.338	0.170	0	1	DCAF	
CN1C(=O)C(NCCCN)=C(c2cn(C)c3ccccc23)C1=O	1857649439	WJGJZJQRFMHADV-UHFFFAOYSA-N	312.373	0.826	0	1	DCAF	
CN1CCN(S(=O)(=O)c2cc3ccccc3oc2=O)CC1	15862230	CEPBQEGFVXWPHC-UHFFFAOYSA-N	308.359	0.729	0	1	DCAF	
Cc1cn([C@H]2CO[C@@H](COC(=O)C(C)(C)C)O2)c(=O)[nH]c1=O	40916944	UYYPRHFEKPVQJT-NXEZZACHSA-N	312.322	0.306	0	1	DCAF	
CO[C@@]1(CO)NC(=O)/C(=C\c2c[nH]c3ccccc23)NC1=O	210730642	QPYZUFUUNHUIIL-KXCGHJCSSA-N	301.302	0.090	0	1	DCAF	
Cc1ccc2c(c1)N([C@@H](C)C(=O)N1CCOCC1)C(=O)CO2	423167	ICNPJIGSEHBWNW-LBPRGKRZSA-N	304.346	0.968	0	1	DCAF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](OC(C)=O)C[C@H](O)[C@]3(C)[C@H](O)[C@@H]12	14820250	TVXMVPIXPQJTJQ-DNXCCXQZSA-N	324.373	0.804	0	1	DCAF	biogenic
CC(=O)O[C@@H]1C[C@@H](CCO)O[C@@]2(C1)C[C@@](C)(O)C[C@@H](CO)O2	26167092	LJPNLWMMYKQGBD-NIFZNCRKSA-N	318.366	0.098	0	1	DCAF	
COCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1	26567664	VLMQUOAZUHMQNC-UHFFFAOYSA-N	302.333	0.496	0	1	DCAF	
CCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CCSC(C)C	27993282	RRPZOLQFFQKZPD-AXFHLTTASA-N	306.428	0.274	0	1	DCAF	
CCO[C@@H](C(=O)O)N1OC[C@H](NC(=O)c2ccccc2)C1=O	29236870	VGOYAISRUBTXME-GWCFXTLKSA-N	308.290	0.006	0	1	DCAF	
COC[C@H](O)[C@@H](OC)[C@@H](OC)C1=C[C@@H]2C(C)=NN(C)[C@@H]2N=C1	40395610	ABKRKGOVNBZEDU-FQKPHLNHSA-N	311.382	0.298	0	1	DCAF	
CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)CCC(=O)OC	40935595	ADIBXFYSMUZZKT-ZANVPECISA-N	300.355	0.176	0	1	DCAF	
CNS(=O)(=O)NCc1nc2c(F)c(F)c(F)c(F)c2[nH]1	586942234	IYSKWVSQQLRKAP-UHFFFAOYSA-N	312.248	0.673	0	1	DCAF	
CC(C)[C@H](NC(=O)[C@@H]1NC(=O)NC(=O)[C@H]1N)c1ccccc1	618013098	HJZYMPGNWSDLGY-SDDRHHMPSA-N	304.350	0.035	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NC2CCCC2)[C@H]1O)c1ccncc1	2356727534	KEVUNCVLTDGDBH-QLFBSQMISA-N	305.378	0.472	0	1	DCAF	
CN1C[C@H](NC(=O)C2CC2)C[C@H]1c1nc(-c2cnccn2)no1	2356824253	GTVHJXHWYVZAKZ-PWSUYJOCSA-N	314.349	0.798	0	1	DCAF	
NS(=O)(=O)c1ccc(C(=O)c2cccc(C(=O)O)n2)cc1	27519401	PAFPEVNNDYYCPZ-UHFFFAOYSA-N	306.299	0.658	0	1	DCAF	
Cn1cc(C(=O)O)c(=O)c2cc(N)c(N3CCNCC3)cc21	40861004	TXOSIBMHZBOWDV-UHFFFAOYSA-N	302.334	0.229	0	1	DCAF	
C[C@@]12CC[C@@H](O)[C@]3(C)C4=CC(=O)OC[C@]45O[C@@H]5[C@@H](OC1=O)[C@@H]23	49111308	NQJYNKRAHIYEGW-XHYAAYGPSA-N	306.314	0.330	0	1	DCAF	
COc1cc2c3c(c1)O[C@](C)(CC[C@H](N)C(N)=O)[C@@H](C2)C3=O	587432233	ISRUTPPOBJHEFQ-XMZIXOGTSA-N	304.346	0.794	0	1	DCAF	
CCOC(=O)Cc1cc2c(O)nc(O)nc2nc1C(=O)OCC	587559484	JAUWUYLBFXELHP-UHFFFAOYSA-N	321.289	0.718	0	1	DCAF	
CC(C)CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cc(Cl)cn2)[C@H]1O	2356294812	DTYDRJMQLRNWJP-KVSVUVNWSA-N	301.774	0.808	0	1	DCAF	
COC(=O)c1cc(O)cc2oc(C[C@@H](C)O)c(CO)c(=O)c12	2356322725	AJFJHVAIVJZVEW-SSDOTTSWSA-N	308.286	0.701	0	1	DCAF	
O=C(O)CCC[C@@H]1[C@H]2CCCN3CCC[C@@H](CN1C(=O)CO)[C@@H]23	72113413	PACRAVPPNVRFPZ-CFAJVAMVSA-N	324.421	0.935	0	1	DCAF	
CC(C)[C@@H]1C(=O)O[C@@H]2[C@@H](C)CN[C@H]2C(=O)NCCCCN1C	253810658	WAPNTUKKBCHLJJ-REWJHTLYSA-N	311.426	0.373	0	1	DCAF	
NC(=O)[C]1SC(c2ccnc(NC(=O)C3CC3)c2)=NC1=O	584904652	VMCOKIQDQFIRSE-UHFFFAOYSA-N	303.323	0.467	0	1	DCAF	in-vitro
OC[C@@H](O)[C@@H](O)c1nc2ccc(Br)c(O)c2[nH]1	586887623	IPXYMBJFHTXYCE-HZGVNTEJSA-N	303.112	0.418	0	1	DCAF	
Cc1c2c(nn1C)[C@@H](c1cc3c(cn1)OCO3)N[C@@H](C(=O)O)C2	962712760	OFLNBFHFCHELKZ-QMTHXVAHSA-N	316.317	0.541	0	1	DCAF	
CN(C)CCCN(C)S(=O)(=O)c1ccc2c(c1)OCO2	1259843510	FUNKMAFUDZMJOQ-UHFFFAOYSA-N	300.380	0.988	0	1	DCAF	
COc1cc2nccc(SC[C@H](N)C(=O)O)c2cc1C(N)=O	1857582791	DTUXVIWJRKTNNR-VIFPVBQESA-N	321.358	0.846	0	1	DCAF	
O=C(c1cc(=O)c2c(O)cccc2o1)N1CCN(CCO)CC1	28639268	IEAIJPXTRQUEAJ-UHFFFAOYSA-N	318.329	0.249	0	1	DCAF	
CCCn1c(=O)c(NC(=O)CN)c2n(c1=O)[C@@H]1CCCC[C@H]1N2	82212970	WOGXQCKPWDURRQ-NXEZZACHSA-N	321.381	0.226	0	1	DCAF	
O=C(NCCCN1CCCC1=O)[C@H]1[C@@H]2C=C[C@H](C2)[C@H]1C(=O)O	195400352	ZUTVXFGIIVQHBD-MHDGFBEUSA-N	306.362	0.638	0	1	DCAF	
Cc1c(Br)cnc2[nH]c([C@@H](O)[C@H](O)C(=O)O)nc12	586887736	IZKPPWVSDPJJPG-BQBZGAKWSA-N	316.111	0.508	0	1	DCAF	
O=C(Cc1ccc2c(O)nc(O)nc2n1)NCc1ccco1	587552623	ANSLVFSOGJWPCJ-UHFFFAOYSA-N	300.274	0.888	0	1	DCAF	
CC1=C(c2ccc3c(O)nc(O)nc3n2)[C@H](C)N2NC=NC2=N1	587555853	QZGGHNJOUYLOTL-ZETCQYMHSA-N	311.305	0.774	0	1	DCAF	
NC[C@H]1OB(O)c2c(OCC(F)F)ccc(Br)c21	1772579428	SPFYTJNLTODLSF-SSDOTTSWSA-N	321.914	0.811	0	1	DCAF	
CS(=O)(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCCC1	2356507083	WKJVNPPJNRDXPT-MCIONIFRSA-N	301.456	0.342	0	1	DCAF	
CC[C@H](C)[C@](O)(CCO)C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12	2356643673	AWGIBDGZAMCBJQ-ZGMNHVEMSA-N	313.394	0.064	0	1	DCAF	
CCN(CC)C[C@@H](O)CN1C(=O)C2=C(SCCS2)C1=O	103279271	HHUAJPHFSQQJLC-SECBINFHSA-N	316.448	0.750	0	1	DCAF	
COc1ccccc1C(=O)N1CC(=O)N(CC2CC2)C[C@@H](O)C1	105850467	VWMRPHBHELDUEM-CYBMUJFWSA-N	318.373	0.751	0	1	DCAF	
CC(C)CC[C@H](N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O)C(=O)O	26955903	AXVDQOXRBHQTCS-SDDRHHMPSA-N	314.382	0.930	0	1	DCAF	
CN[C@]1(CC(C)C)OC(=O)[C@@](O)(Cc2ccccc2)NC1=O	14589330	DPVKIQKSCWSCBE-JKSUJKDBSA-N	306.362	0.553	0	1	DCAF	biogenic
O=C(O)[C@H](O)[C@H](O)c1nc2ccnc(Br)c2[nH]1	586886631	FVTUMQSUIQVHAY-NTSWFWBYSA-N	302.084	0.199	0	1	DCAF	
C[C@@H]1c2cc3c(O)nc(O)nc3nc2C[C@H](C(=O)O)[C@@H]1C(=O)O	587560381	GXVREGQHXLKIMM-MFCLVGODSA-N	319.273	0.497	0	1	DCAF	
COC(=O)Cn1c(O)nc2cn(-c3cccc(Cl)c3)c(=O)n21	1857606304	MVFWNCXDCPRCAJ-UHFFFAOYSA-N	322.708	0.819	0	1	DCAF	
N[C@@H]1N[C@H]2CC[C@H](CN3CC[C@H]4CCCC[C@@H]43)C[C@H]2[C@H](N)N1	53683846	HDQIGGQUKAQTGU-SZTTVXCBSA-N	307.486	0.756	0	1	DCAF	in-vivo
COc1cc2c(cc1Cl)NC(N[C@@H](C)CO)=NS2(=O)=O	73200104	AEVJNSJUOFUSKL-LURJTMIESA-N	319.770	0.789	0	1	DCAF	
COCCn1c(=O)c(NCCC(C)C)c2n(c1=O)C[C@H](C)N2	82206983	KADQMBMZGXKOMP-NSHDSACASA-N	310.398	0.928	0	1	DCAF	
CN1CCN(c2ccccc2NC(=O)CC[C@H](N)C(=O)O)CC1	473124826	XGORZXIRXCLTGZ-LBPRGKRZSA-N	320.393	0.569	0	1	DCAF	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2ncc[nH]c-2n1	586929456	DCBDCFZKVTVQMM-UHFFFAOYSA-N	319.346	0.839	0	1	DCAF	
CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OCCC(F)(F)F	14944896	VOPLDVVYCKXZGJ-IVZWLZJFSA-N	310.272	0.571	0	1	DCAF	
Cn1c(=O)c2c(nc(OCc3cccc(F)c3)n2C)n(C)c1=O	45373200	YAQZRUHNOYDFHZ-UHFFFAOYSA-N	318.308	0.689	0	1	DCAF	in-vivo
C[C@]12CC[C@]3(O)[C@]4(C)COC(=O)[C@]4(C)[C@](C)(O)[C@]13CC(=O)O2	238750485	LJBFDOGSIRLQPR-NMHRLERGSA-N	310.346	0.537	0	1	DCAF	
O=C1CSC[C@H](c2nc3ccc(-n4cnnn4)cc3[nH]2)N1	587042513	LBJXCZXGBIGGQD-SNVBAGLBSA-N	301.335	0.443	0	1	DCAF	
CC1=CC[C@@](O[C@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)(C(C)C)CC1	2356349216	XPGTUBASZXRFTI-TWHJKIGZSA-N	316.394	0.328	0	1	DCAF	
CC(C)=CCOc1ccc(C[C@@]2(O)NC(=O)CN(C)C2=O)cc1	2356511139	ZINXBXMBDZMGJW-KRWDZBQOSA-N	318.373	0.851	0	1	DCAF	
CC(C)NC(=O)N1CC[C@@]2(CCCN(S(C)(=O)=O)C2)C1	4238132	BEJUIUSGRZJQQS-ZDUSSCGKSA-N	303.428	0.852	0	1	DCAF	
COC1=C2[C@@H](N)Cc3cc(OC)c(O)cc3[C@H]2C[C@H](O)[C@@H]1O	27884409	XJUWDFSJZNHMBW-YOLKCXPHSA-N	307.346	0.394	0	1	DCAF	
O=P(O)(O)C(Cl)(Cc1cccnc1)P(=O)(O)O	28866124	ZOMKQPOHSLVTPF-UHFFFAOYSA-N	301.559	0.872	0	1	DCAF	
C[C@H]1CC(=O)N(CC(=O)N2CCN(c3ccccc3)CC2)C1=O	72124879	BEUKSVVLRMBMDW-ZDUSSCGKSA-N	315.373	0.730	0	1	DCAF	
CC(=O)N1CCN(Cc2c(O)on[n+]2-c2ccc(C)cc2)CC1	103197949	YZXSAEGVZNTPGB-UHFFFAOYSA-O	317.369	0.629	0	1	DCAF	
C[C@H](Nc1cc(C(N)=O)nc(-c2ccc(O)cc2)n1)C(N)=O	142379109	IZTATVUSAWKWIN-ZETCQYMHSA-N	301.306	0.234	0	1	DCAF	
COC(=O)C(C)=C1C(=O)O[C@]2(C)[C@@H]3C[C@@H]3[C@](C)(CO)[C@@H]2[C@H]1O	2356434608	XZJWQSHQHLHWSV-MPDYLYJISA-N	310.346	0.417	0	1	DCAF	
CN1C(=O)C[C@@]2(C1=O)C(=O)N(C)C(=O)c1ccc(Cl)cc12	13601191	UTNUIFPWDQXBNY-CQSZACIVSA-N	306.705	0.579	0	1	DCAF	
N[C@@H](N=O)c1ccc2nc(C3[C@H](C(=O)O)[C@H]3C(=O)O)[nH]c2c1	587971088	SHGGCSXCLFSGFI-GUBZILKMSA-N	304.262	0.785	0	1	DCAF	
C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H]1CCN(C#N)C1	621431381	YAAZTHJPQXMZGF-GXTWGEPZSA-N	316.361	0.973	0	1	DCAF	
Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cccn2)[C@H]1O	2356297683	XIPUWDAAXLDYRV-MRLBHPIUSA-N	320.349	0.303	0	1	DCAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C3[C@@H](OCCF)CCC[C@@H]3[C@H]12	3782860	VQDNEOPASVTVRZ-KZFLBEFCSA-N	313.325	0.701	0	1	DCAF	
CC(=O)[C@H]1[C@H](c2ccncc2)NC(=O)N[C@]1(O)C(F)(F)F	4057547	QOZFGMFRFZUXQD-ATZCPNFKSA-N	303.240	0.892	0	1	DCAF	
NC[C@@H]1O[C@@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	27843184	BZJDAYMZFAXIJR-VOTIYBHOSA-N	311.403	0.199	0	1	DCAF	
CC(=O)O[C@@H]1CC[C@H](O)[C@@](O)(COC(=O)c2ccccc2)[C@@H]1O	2356509521	SAXRAMDMJSMQAZ-CTASWTNQSA-N	324.329	0.022	0	1	DCAF	
O=C([C@@H]1O[C@H]2CN(Cc3ccccc3)C[C@@H]1O2)N1CCOCC1	45387928	HWCBHITXHOURLE-HRCADAONSA-N	318.373	0.471	0	1	DCAF	
COC(=O)C1=C(C)N[C@]2(C)O[C@](C)(O)[C@@H](C(C)=O)[C@@]12C(C)=O	195456281	GUXWHVKCXPPRLQ-FAAHXZRKSA-N	311.334	0.272	0	1	DCAF	
COC(=O)[C@H](Cc1nc(Cl)[nH]c1Cl)NC(=O)CCN	299823969	ABGUOKSHKBCSNM-LURJTMIESA-N	309.153	0.266	0	1	DCAF	
CN1CCN(c2ccc3nc([C@H](N)C4COC4)[nH]c3c2)CC1	587257198	YAUAEHOBRBDNDD-OAHLLOKOSA-N	301.394	0.961	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2ccc(F)c(Br)c2[nH]1	586893576	VTHYUDXICXWZFJ-JGVFFNPUSA-N	319.086	0.943	0	1	DCAF	
N[C@H](N=O)c1ccc2nc([C@@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c2c1	587971090	SHGGCSXCLFSGFI-UTINFBMNSA-N	304.262	0.785	0	1	DCAF	
COc1cc(C=CC(=O)OC[C@H]2OC(=O)C[C@H]2O)ccc1O	2356419586	XRIDGQVLGQMCMX-DGCLKSJQSA-N	308.286	0.634	0	1	DCAF	
CSCC[C@@H](N)C1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2S1	26272666	BKEZMVHISYYHTL-FHZUQPTBSA-N	318.420	0.275	0	1	DCAF	
CC[C@H](C)[C@](O)(CCO)C(=O)O[C@@H]1CCN2CC=C(CO)[C@@H]12	2356587837	ZETUNZGCNKKTSH-ZGMNHVEMSA-N	313.394	0.064	0	1	DCAF	
CS(=O)(=O)NC[C@@H]1C[C@H]2CCN1C[C@H]2CN1CCCCC1	2356738383	MHPZYWOCQOYISA-KFWWJZLASA-N	315.483	0.732	0	1	DCAF	
CC(=O)OCc1nc(N)c2nnn(C[C@H]3CCCCO3)c2n1	84688178	HLSZERMYGYJVMS-SECBINFHSA-N	306.326	0.436	0	1	DCAF	
CS(=O)(=O)c1ccc2nc([C@H]3CSCC(=O)N3)[nH]c2c1	587043385	QDFAQNNHFKAOFJ-SNVBAGLBSA-N	311.388	0.871	0	1	DCAF	
COc1cc(/C=C/C(=O)NCCCCNC(N)=O)ccc1O	1772582005	IIAJFEOSAJZPPZ-FNORWQNLSA-N	307.350	0.979	0	1	DCAF	
CCOC(=O)[C@@]1(C)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	169299879	ULEMRGJHRPAYEQ-CZFOOCMKSA-N	306.318	0.477	0	1	DCAF	
O=c1c2ccccc2ncn1C[C@@H](O)C[C@@H]1NCCC[C@@H]1O	9293871	QGNITGLZWOVTKR-CQDKDKBSSA-N	303.362	0.260	0	1	DCAF	
CN(C)c1ncnc2c1ncn2CCCCCOC(=O)CCN	26726132	HHJFDPPJBRDLAY-UHFFFAOYSA-N	320.397	0.955	0	1	DCAF	
NS(=O)(=O)c1ccc(N[C@H](c2ccccc2)[C@@H](O)CO)cc1	40918769	AXAOLQYXFWBUGM-LSDHHAIUSA-N	322.386	0.840	0	1	DCAF	
CCC(CC)CNc1c2n(c(=O)n(CC(=O)OC)c1=O)CCN2	82204657	NCAQAEPDGXUGKG-UHFFFAOYSA-N	324.381	0.457	0	1	DCAF	
COC(=O)c1ccc(C[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])cc1	95559459	XSIICEOWVNFMCA-SNVBAGLBSA-N	300.223	0.801	0	1	DCAF	
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCc1ccccc1	96917878	ZEIWRHZUPNPKAW-AWEZNQCLSA-N	308.378	0.189	0	1	DCAF	
CCS(=O)(=O)NCCCc1nc2cnc(Cl)[nH]c-2n1	586941880	CYBMHRMVTBWFPD-UHFFFAOYSA-N	303.775	0.830	0	1	DCAF	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2c(O)nc(O)nc2[nH]1	586961369	HUAXTPILYGXUTP-VKHMYHEASA-N	321.322	0.695	0	1	DCAF	
CO[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)N(C)C1=O	1911581896	NGCYGSWTYGYFJE-BBRMVZONSA-N	317.345	0.002	0	1	DCAF	
Cc1cccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)c2cnccn2)c1	2356412584	UOBBEAIEFOYIDN-TUUVXOQKSA-N	313.357	0.793	0	1	DCAF	
Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2CCCCO	103292856	VYQUBTAGPWPCJX-UHFFFAOYSA-O	314.369	0.415	0	1	DCAF	
CC(=O)N[C@@H]1CCN(c2cc(C3CCNCC3)nc(C)n2)C1	67726940	UBSPIXNEQXSUIS-CQSZACIVSA-N	303.410	0.967	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cncc(Br)c2[nH]1	586941591	CGPKUJCLMNLRBQ-UHFFFAOYSA-N	320.172	0.274	0	1	DCAF	
O[C@H]1[C@H](NC2CCOCC2)C[C@@H](Cn2cc(C3CC3)nn2)[C@H]1O	2356289879	CIDWRZDNJGIVRA-ZCDTZLGTSA-N	322.409	0.034	0	1	DCAF	
Cc1nc2ncnn2c2c1CCN2CCCN1CCOCC1	28011182	PTPPLCWIOPVGQT-UHFFFAOYSA-N	302.382	0.518	0	1	DCAF	
OC[C@H]1O[C@@H](n2ccc3c(-c4ccco4)ncnc32)[C@H](O)[C@@H]1O	43207209	PQNUPIDEQNBSJR-BPGGGUHBSA-N	317.301	0.303	0	1	DCAF	in-vivo
CCC[C@H](C(=O)NC[C@H]1N=Cc2cncnc21)N1CCC1=O	49933373	LDYXKKICIVVMBW-VXGBXAGGSA-N	301.350	0.467	0	1	DCAF	
COC(=O)[C@@H]1C[C@H](NC(=O)/C=C/c2ccccc2)CN1C(C)=O	40899452	BPUSUNXICFCCSU-JJGIJDNGSA-N	316.357	0.978	0	1	DCAF	
C[C@@H]1N[C@@H](c2ccccn2)NC(=O)[C@@H]1CC(=O)Nc1cn[nH]c1	618013118	BJPLUDJIQMDHJM-DRCTWCGVSA-N	314.349	0.556	0	1	DCAF	
O=P(O)(O)C(O)(Cc1ccc(Cl)cc1)P(=O)(O)O	39419659	MLRLLSRGLQXHLC-UHFFFAOYSA-N	316.570	0.884	0	1	DCAF	
CCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@H](N)CCc1ccccc1	27988264	FPGWYGYCCVCBEP-IACUBPJLSA-N	308.378	0.375	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@H]1n1cncn1	2356455093	GMRHDVDMPJFBCY-QMIVOQANSA-N	302.334	0.094	0	1	DCAF	
CCNC(=O)O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=O)c1ccco1	2356827893	IQKYHCCKSVVESI-HJQYOEGKSA-N	310.306	0.290	0	1	DCAF	
NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4c(N)cccc4c32)N1	70460187	WFCKUPLLUJUYHP-XFFZJAGNSA-N	310.317	0.039	0	1	DCAF	
CCOC(=O)Cn1cnc2c(Sc3nnnn3C)ncnc21	98082859	XTJXZHNUSJZMPP-UHFFFAOYSA-N	320.338	0.064	0	1	DCAF	
CN1C(=O)Nc2c(cc(F)c(F)c2F)[C@]12NC(=O)NC2=O	13456056	WDNMHGHOZZBWFU-NSHDSACASA-N	300.196	0.573	0	1	DCAF	
C[C@@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@H](C)[C@]1(C)O)[C@@H]23	15219465	PSUFRPOAICRSTC-AGORRFKSSA-N	309.362	0.493	0	1	DCAF	
CC(=O)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@H]1CO	95903508	AJWAIBTXRHZZRH-ZNMIVQPWSA-N	312.410	0.728	0	1	DCAF	
COc1ccc(-c2cc(NO)c(C(=O)NCCO)c(=O)o2)cc1	103238555	VWDQXIJQEHHQMQ-UHFFFAOYSA-N	320.301	0.839	0	1	DCAF	
Cc1cc(O)c2c(c1)=C(NN)C1=C(O)c3c(O)cccc3C(=O)C=21	2356872392	POMQYZKGQSSKPU-UHFFFAOYSA-N	322.320	0.308	0	1	DCAF	
O=C(O)C1=CCS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12	13443016	QBUFMVWKFAIICI-ZVTBTPLYSA-N	306.299	0.030	0	1	DCAF	
Cc1nc2ncnn2c2c1CCN2CCN1CCN(C)CC1	28011164	KCEOIJQZFNKQHB-UHFFFAOYSA-N	301.398	0.043	0	1	DCAF	
CNC(=O)[C@H]1CN(c2ccc(N3CCCOCC3)cc2)C(=O)O1	40380486	QXWFAJAHYKLJHF-CQSZACIVSA-N	319.361	0.985	0	1	DCAF	
CNS(=O)(=O)c1cncc(-c2ccn3nc(N)nc3c2)c1	95559141	MDBIXUKQOSSWPT-UHFFFAOYSA-N	304.335	0.282	0	1	DCAF	
CN1CCN(C[C@@H](O)CN2CCc3ccccc3C2)C(=O)C1	209713891	SVZKIGMIDKRMFU-INIZCTEOSA-N	303.406	0.180	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2c(Br)ccnc2[nH]1	586893966	WTEBSMBCANWSSL-PHDIDXHHSA-N	302.084	0.199	0	1	DCAF	
CCOC(=O)N1CCN(C(=O)[C@H]2CCC(=O)N2C(C)C)CC1	218361	SKOJIRMOLGBWTP-GFCCVEGCSA-N	311.382	0.687	0	3	DCAF	
OC[C@H]1N[C@H](CSc2ccc3ccccc3c2)[C@@H](O)[C@@H]1O	26473447	XQBCTHXMTMCBOJ-KLHDSHLOSA-N	305.399	0.986	0	1	DCAF	
Cc1cnc(N2CCN(C)CC2)nc1N[C@@H]1CCSC1=O	82202114	FUAPDRCWAGMBFN-LLVKDONJSA-N	307.423	0.981	0	1	DCAF	
CN1C[C@H](O)COC[C@@H]2O[C@H](CC(=O)NC3CCC3)CC[C@H]21	95887712	JDRFUATZRDBDCA-XQLPTFJDSA-N	312.410	0.284	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(Br)nc2[nH]1	586889776	MZIYMPFJXZKFPI-WDSKDSINSA-N	302.084	0.199	0	1	DCAF	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cncnc2[nH]1	586930258	OQBHOOFVOXFONF-UHFFFAOYSA-N	319.346	0.888	0	1	DCAF	
CN(Cc1nc2cc(N)ncc2[nH]1)S(=O)(=O)c1cccnc1	586928426	AUFFOXKGRAVBRR-UHFFFAOYSA-N	318.362	0.756	0	1	DCAF	
O=C(Cc1ccccc1)S[C@@]12CC[C@H](O)[C@@H]1C(=O)NC2=O	1772610675	QECWTIBWJCJLJU-NVBFEUDRSA-N	305.355	0.655	0	1	DCAF	
C[C@@H](n1ncnn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1	6494330	YSWIRMGOVYQARB-ZWNOBZJWSA-N	303.301	0.553	0	1	DCAF	
C[C@@H]1SCC(=O)N(CC(=O)NCCc2ccccc2)C1=O	2711186	UURWFWVQUNXXTH-NSHDSACASA-N	306.387	0.836	0	3	DCAF	
CNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](F)[C@@H]1O	27901516	DUOQYMIAHQYRQT-XEVJOGTHSA-N	317.708	0.110	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc(Cl)cc1[C@H]1NC(=O)NC1=O	28226455	MISLYZFVZINWIX-SECBINFHSA-N	317.754	0.471	0	1	DCAF	
OC[C@H]1O[C@@H](c2csc(-c3ccccc3)n2)[C@H](O)[C@@H](O)[C@@H]1O	1911579792	PFYRBHFULSKLRW-RGDJUOJXSA-N	323.370	0.325	0	1	DCAF	
CSCC[C@H](NC(=O)[C@H](CCSC)NC=O)C(=O)O	221146246	RUFHVGVVNQNXBO-IUCAKERBSA-N	308.425	0.177	0	1	DCAF	in-vitro
CO[C@@H]1C=C[C@]23c4cc5c(cc4[C@@H](O)N(C[C@H]2O)[C@H]3C1)OCO5	238768850	ZSTPNQLNQBRLQF-CXZAEJEASA-N	317.341	0.678	0	1	DCAF	
O=C(O)[C@H]1[C@H]2C[C@@H](c3cc4c(O)nc(O)nc4nc32)[C@H]1C(=O)O	587560721	JIEOAKWAIZPYFY-IAHFETAPSA-N	317.257	0.422	0	1	DCAF	
Cn1c(=O)c2c(nc(CCc3cccc(N)c3)n2C)n(C)c1=O	13827023	ZSCHVQBRWVLGFF-UHFFFAOYSA-N	313.361	0.338	0	1	DCAF	
CC(=O)O[C@@H]1[C@@H]2C(=O)N1C(=O)CCC=CCCC(=O)O[C@@H]2C	253652058	VHHBLNRYEJEICL-ZDBHGNHJSA-N	309.318	0.923	0	1	DCAF	
CN(C)Cc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)N(C)C)nn1	2356568332	KLKXNNFNWMZZBJ-BPLDGKMQSA-N	320.441	0.138	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12	29412459	AGHFZUQUJSGFNJ-MSQAHXEGSA-N	322.313	0.173	0	1	DCAF	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CC2)[C@@H](CO)O1)NCC1CC1	95904468	QYALOBJTBZUGNB-MGPQQGTHSA-N	310.394	0.337	0	1	DCAF	
Cn1c(CCCC(=O)O)nc2ccc(N(CCO)CCO)cc21	299853478	LEBKPDFCFZCKOL-UHFFFAOYSA-N	321.377	0.772	0	1	DCAF	
O=C(NCCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)N1CCCCC1	150338586	RDMAQNZCDUKLGY-MQYQWHSLSA-N	317.389	0.989	0	1	DCAF	
CCCCCC(=O)N[C@H](Cn1cncn1)CP(=O)(O)O	26169972	NULBEMLSBFFKQJ-SNVBAGLBSA-N	304.287	0.521	0	1	DCAF	
CC(C)(C)CC(=O)N[C@H](Cn1cncn1)CP(=O)(O)O	26177900	GWGDUKWADWJOAT-SECBINFHSA-N	304.287	0.377	0	1	DCAF	
CO[C@H]1N([C@@H]2C[C@@H](F)[C@@H](CO)O2)C(O)=NC(=O)[C@]1(C)Cl	27103370	SHSXDBAUEKBHQZ-RZBPYSQRSA-N	310.709	0.158	0	1	DCAF	
CCOC(=O)[C@H](O)[C@](O)(Cc1ccc(O)cc1)C(=O)OCC	238778601	VBPRVWNSRVAPTI-SWLSCSKDSA-N	312.318	0.153	0	1	DCAF	
Cc1nc2[nH]c([C@@H](O)[C@@H](O)C(=O)O)nc2cc1Br	586887207	IFRWJEMFZREFII-NKWVEPMBSA-N	316.111	0.508	0	1	DCAF	
C[C@H]1C(/C=C/[C@@H]2CCCN2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	26639677	OZFCOIYYDAWAPW-UBPJJJSFSA-N	306.362	0.491	0	1	DCAF	
N=c1nc(S[C@H]2Cc3cccc(C(=O)O)c3OB2O)[nH][nH]1	1911573458	CMDIGKQOQRLMRY-ZETCQYMHSA-N	306.112	0.031	0	1	DCAF	
CCOC(=O)/C(C)=C1\C(=O)O[C@@]2(C)[C@H]3C[C@H]3[C@](C)(CO)[C@H]2[C@H]1O	85898918	DJDKZANFSFUDRP-UILVZOIHSA-N	324.373	0.807	0	1	DCAF	
O=C1CNC[C@H]2[C@@H](c3ccc(Br)cc3)[C@H](CO)N12	95795127	CPZPDKPINUWRBY-GMXVVIOVSA-N	311.179	0.708	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3cc(C)cnc3[nH]2)CC1	586956039	RMQLMXJFKTYOMP-UHFFFAOYSA-N	309.395	0.910	0	1	DCAF	
CN[C@@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21	3870402	PYXFWOIZPYXNRU-CAHLUQPWSA-N	310.422	0.222	0	1	DCAF	in-vivo
O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CC[S@@](=O)C2	13491470	NYUBVGIZLVAELS-IBGZPJMESA-N	303.317	0.274	0	1	DCAF	
CC1(C)CC(=O)c2c(ccc(C(=O)C[C@H](CO)NC=O)c2N)O1	15248708	ZSARLQOBZZVZSB-SECBINFHSA-N	320.345	0.692	0	1	DCAF	endogenous,in-man
O[C@H]1[C@H](O)CO[C@@H](Oc2cccc3cccc(S)c23)[C@@H]1O	28825523	DAPRSCIPDBDEGF-UVCAVOOOSA-N	308.355	0.946	0	1	DCAF	
CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@H]1CO	95903510	AJWAIBTXRHZZRH-KKUMJFAQSA-N	312.410	0.728	0	1	DCAF	
O=C1Nc2nc(N3CCOCC3)sc2C(=O)N2CCC[C@H]12	1857603329	NHJIULFRTKXXOR-MRVPVSSYSA-N	308.363	0.536	0	1	DCAF	
O[C@@H]1[C@H](Cn2cc(C3CC3)nn2)C[C@H](NC2CCOCC2)[C@H]1O	2356289876	CIDWRZDNJGIVRA-DDUYRFODSA-N	322.409	0.034	0	1	DCAF	
CC(=O)NC=CSC1=C(C(=O)O)N2C(=O)C(=C(C)CO)[C@@H]2C1	2356445791	OXRGPSLVPTUXTM-VIFPVBQESA-N	324.358	0.546	0	1	DCAF	
CCC=CCC(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@H]2C(=O)O	2356643364	QRLCJUNAKLMRGP-FOGDFJRCSA-N	312.391	0.974	0	1	DCAF	
CCSCC(=O)N[C@@H]1C(=O)N2[C@H]1SC(C)(C)[C@@H]2C(=O)O	2356707185	JIUPEEBXRLZXHN-WEDXCCLWSA-N	318.420	0.371	0	1	DCAF	
O=C(C[C@]1(C(=O)O)CCC[C@@H](CO)[C@@H]1O)c1cc(O)ccc1O	2356815199	CPNZZPJVTYYGTI-AUYAEMIRSA-N	324.329	0.895	0	1	DCAF	
COCCNC(=O)CN1[C@H]2CC[C@@H]1CC(O)(c1cccnc1)C2	4928903	ACDLKFOIWSEODH-FKEKPDDDSA-N	319.405	0.659	0	1	DCAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cnccn3)S[C@H]12	26269409	CULTUBRUYXBALH-PUQNFTFYSA-N	323.330	0.064	0	1	DCAF	
CO[C@@H]1O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	34175354	RTVWBDNQHISFHI-HCTNGXQSSA-N	304.295	0.173	0	1	DCAF	
C[P@](=O)(O)CNC(=O)CNC(=O)OCc1ccccc1	38259170	NOXICBSZNGUENH-UHFFFAOYSA-N	300.251	0.887	0	1	DCAF	
CN1C(=O)/C(=C/c2ccc3c(c2)OCO3)N=C1NCCCO	72142483	DXSGRMSWVFDIRT-XFFZJAGNSA-N	303.318	0.556	0	1	DCAF	
NS(=O)(=O)NC[C@H]1COc2cc(Br)ccc2O1	103245611	JDFCCHSFICTNKY-ZETCQYMHSA-N	323.168	0.382	0	1	DCAF	
O=C(N[C@@H](CO)C(=O)NO)c1ccc(-c2ccccc2)cc1	113752209	OOVWCFKXPZLGHX-AWEZNQCLSA-N	300.314	0.950	0	1	DCAF	
CC(C)[C@H]1C(=O)O[C@H]2[C@H](C)CN[C@H]2C(=O)NCCCCN1C	195346376	WAPNTUKKBCHLJJ-MQYQWHSLSA-N	311.426	0.373	0	1	DCAF	
C[C@@H]1O[C@@H](OCCCCCC[C@@H](O)CC(=O)O)[C@H](O)C[C@H]1O	219960045	DGLIIKDKPYKHDK-KMCWBVRRSA-N	320.382	0.646	0	1	DCAF	in-vitro
O=C1CN2C(=NN1)COc1ccc(NC3CCNCC3)cc12	299838401	QJZXNTGQYLVSGK-UHFFFAOYSA-N	301.350	0.493	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2cccc(Br)c2[nH]1	586885636	CSDRSKDTXFKWJA-HTQZYQBOSA-N	301.096	0.804	0	1	DCAF	
Cc1cc2c(cc1O)[C@](C)(c1ccnc(N)n1)N[C@H](C(=O)O)C2	963473179	RYLROIRCSXJLIJ-MEDUHNTESA-N	314.345	0.935	0	1	DCAF	
CCN1CCN(CCCn2cnc3c(N(C)C)ncnc32)CC1	1857595873	JGNOQUNBIQJUEU-UHFFFAOYSA-N	317.441	0.920	0	1	DCAF	
CCNc1nc(O)n(O)c(=O)c1C(=O)NCc1ccccc1	1857612138	MMNYINTURABQHM-UHFFFAOYSA-N	304.306	0.548	0	1	DCAF	
O=C(NCC1(COc2cccnc2)C[C@@H](O)[C@H](O)C1)C1CC1	2356466392	DEDKGJDSTHVNQX-ZIAGYGMSSA-N	306.362	0.489	0	1	DCAF	
COc1ccc2c3c1O[C@@H]1[C@@H](O)C=C[C@]4(O)[C@H](C2)N(C)CC[C@]314	100302397	YPZPXTZKBNWUTF-KMEARTLVSA-N	315.369	0.616	0	1	DCAF	in-vitro
Cc1nc2c(cnn2-c2cnccn2)c(=O)n1-c1cnccn1	28951904	KFMCQFQGOJPKHE-UHFFFAOYSA-N	306.289	0.460	0	1	DCAF	
CC(C)[C@H](NC(=O)[C@@H](N)Cc1ccccc1)P(=O)(O)O	66074645	QDAZTQKITKVCOA-WCQYABFASA-N	300.295	0.832	0	1	DCAF	
CC(=O)Nc1ccc(OC(=O)[C@@H](NC(=O)CN)C(C)C)cc1	28345181	SXCUIDJNQZFNSN-AWEZNQCLSA-N	307.350	0.650	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccc(F)cc2)[C@H]2CO[C@@H](O2)[C@H]1N1CCCC1	2356825826	HUBQPIYXPUIXAS-UUAJXVIYSA-N	322.380	0.864	0	1	DCAF	
COc1ccc(/C=C\C(=O)O[C@@H]2[C@H](C)O[C@@H](O)[C@H](O)[C@H]2O)cc1	95909898	OIVQXJWRPCWLAI-PBOFOVDUSA-N	324.329	0.079	0	1	DCAF	biogenic,in-vitro
COC(=O)C[C@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1	95675458	GVTOYTHYWUUIIC-MGPQQGTHSA-N	305.330	0.664	0	1	DCAF	
CCN1N[C@H](C)[C@@H]2NC(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	618011908	BLOYOPSDWPDBAG-ICCXJUOJSA-N	306.341	0.843	0	1	DCAF	
COc1ccc(/C=C/C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1O	15261187	CMUANLUVCDUDGB-YVGDHZEHSA-N	323.301	0.848	0	1	DCAF	
CC(C)C(=O)N(C)c1ccnc(C(=O)N[C@@H]2CCN(C#N)C2)c1	1857593293	VRHSERRLMSCTNY-GFCCVEGCSA-N	315.377	0.986	0	1	DCAF	
CCCC/C=C/c1nc2c(N)ncnc2n1[C@@H]1OC[C@@H](O)[C@H]1O	82156464	DKFAGAHTHDTQJS-GXDOZBQNSA-N	319.365	0.863	0	1	DCAF	
COCCNC(=O)[C@H]1C[C@H]2CCN(Cc3ccncc3)C[C@@H]2O1	299843301	QCFRDHBKKPXHJG-OAGGEKHMSA-N	319.405	0.824	0	1	DCAF	
O=c1cc(OC[C@H](O)CN2CCOCC2)c2ccccc2o1	299854966	ARHAGSCPEROKGD-GFCCVEGCSA-N	305.330	0.865	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2c(F)cnc(Br)c2[nH]1	586894163	YJRMQPZNNBHGAX-PHDIDXHHSA-N	320.074	0.338	0	1	DCAF	
NCCOCCOCCc1nc2cc3c(cc2[nH]1)OCCO3	587245797	FHCJDKPHXIJVCT-UHFFFAOYSA-N	307.350	0.869	0	1	DCAF	
CCOC(=O)c1ccc2c(c1)[C@@]1(NC(=O)NC1=O)N(C)C(=O)N2	13455941	YRVZIDHNWAFXMW-CQSZACIVSA-N	318.289	0.333	0	1	DCAF	
CCOC(=O)c1cnc(NN2C(=O)C=C(C)C2=O)nc1COC	13818147	MTLRCXRGXQSCCG-UHFFFAOYSA-N	320.305	0.442	0	1	DCAF	
CC(=O)NCn1cc(-c2ccc(-c3ncn(C)n3)cc2)c(=O)o1	28525541	SKTVVRMZIBTWKT-UHFFFAOYSA-N	313.317	0.997	0	1	DCAF	
NC(=O)c1ccc(-c2nc(N3CCOCC3)c3nc[nH]c3n2)cc1	45348477	QEHPHKANKFCIMT-UHFFFAOYSA-N	324.344	0.955	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2ccc(Br)cc2[nH]1	586888359	JZABLVNPSCDOPI-SFYZADRCSA-N	301.096	0.804	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2cc3c(cc2[nH]1)OCCCO3	586922870	LUAKQQGKGAMMTC-ZETCQYMHSA-N	313.250	0.902	0	1	DCAF	
C[C@H](Sc1nc(N)cc(O)n1)c1nc2c(N)ncnc2[nH]1	586960286	ASLKLNLBHQMPNO-BYPYZUCNSA-N	304.339	0.866	0	1	DCAF	
COCC(=O)NCC1(COc2ccccc2)C[C@H](O)[C@@H](O)C1	2356320204	MTHNWXYFPRYECY-KBPBESRZSA-N	309.362	0.330	0	1	DCAF	
COC[C@H](OC(C)=O)[C@H](OC)[C@@H](OC)[C@H](COC(C)=O)OC	2356528984	OVCJDQPBVXUBBF-XUXIUFHCSA-N	322.354	0.173	0	1	DCAF	
CC(=O)O[C@H]1CC(C(=O)O)=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O	14778964	YNYSJHWVHQBIKV-WOPDTQHZSA-N	300.263	0.196	0	1	DCAF	biogenic
C[C@H]([C@@H]1NC(=O)[C@H]2CCCC[C@H]2N1)N(C)CC(=O)NC(C)(C)C	618014257	LHWZQYUCXRQDAL-COMQUAJESA-N	324.469	0.826	0	1	DCAF	
O=Cc1ccc([C@H](O)[C@H](O)CO)n1CCc1ccc(O)cc1	299837054	OFBWCUWERYAJIG-CVEARBPZSA-N	305.330	0.636	0	1	DCAF	
CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@H](C)N)cc1	207952020	ICRPFNAYMHOFGW-GWCFXTLKSA-N	305.334	0.040	0	1	DCAF	
O=C(O)Cn1nc2c(c(C(=O)O)c1=O)CCc1ccccc1-2	13604605	LMWJKHPDNIXEJZ-UHFFFAOYSA-N	300.270	0.792	0	1	DCAF	
C=C(NCc1c(COP(=O)(O)O)cnc(C)c1O)C(=O)O	103552502	BXUDKFHCAMQSRX-UHFFFAOYSA-N	318.222	0.393	0	1	DCAF	in-vitro
C[C@H](O)n1cnc2c(N)nc(I)nc21	27652374	RQAMKVFNRJGMLF-VKHMYHEASA-N	305.079	0.524	0	1	DCAF	
CO[C@@H]1CO[C@@H]2[C@@H]1OC[C@H]2n1nnnc1SCc1ccco1	2356828226	IUAVSSWCBCJTDU-WISYIIOYSA-N	324.362	0.912	0	1	DCAF	
COC(=O)C1=NN=C(C(=O)OC)[C@]2(C)c3ccccc3N[C@@H]12	72103973	SMZNYZXQVZHKFU-XHDPSFHLSA-N	301.302	0.895	0	1	DCAF	
OC[C@H]1O[C@@H](n2ccc3c(-c4ccc[nH]4)ncnc32)[C@H](O)[C@@H]1O	45288085	LYYZOPUHMPZQBG-BPGGGUHBSA-N	316.317	0.038	0	1	DCAF	
O=C(C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NC1CCC1	95677457	RGLUKSSVDYQFDC-MCIONIFRSA-N	308.378	0.256	0	1	DCAF	
COC(=O)c1ccc2nc(CCOCCOCCN)[nH]c2n1	587246883	YBZHZCXYLWZPOJ-UHFFFAOYSA-N	308.338	0.279	0	1	DCAF	
NC[C@@H]1OB(O)c2c(OCC(F)F)ccc(Br)c21	1772579429	SPFYTJNLTODLSF-ZETCQYMHSA-N	321.914	0.811	0	1	DCAF	
Cc1cccc(NC(=O)CN(C)S(=O)(=O)c2c[nH]cn2)c1	5155490	GWLBBRRGBHUZDS-UHFFFAOYSA-N	308.363	0.977	0	3	DCAF	
COCCNc1cc(OCCN(C)C)nc(OCCCN)n1	40879865	VFVJDEUDXQVENU-UHFFFAOYSA-N	313.402	0.203	0	1	DCAF	
Cn1ccc2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n21	64540384	RFGDZTYBSXLUDY-UHFFFAOYSA-N	316.292	0.808	0	1	DCAF	
CC(C)n1c(=O)c(NC(=O)c2ccco2)c2n(c1=O)CCN2	82204858	XATJOLAEIVOHHN-UHFFFAOYSA-N	304.306	0.862	0	1	DCAF	
CN(C)C(=O)CO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@@H]21	96185019	APMBVRZNJJGDGT-TUAOUCFPSA-N	311.407	0.447	0	1	DCAF	
CC(C)(C)NC[C@H](O)COc1ncccc1S(C)(=O)=O	169316118	YEDJXBZXLZVWDS-JTQLQIEISA-N	302.396	0.613	0	1	DCAF	
OC[C@@H]1O[C@H](c2scc3c(=S)[nH]cnc23)[C@H](O)[C@H]1O	299815655	WNIQCHQWBKTBCU-DBNIFQIXSA-N	300.361	0.508	0	1	DCAF	
CN(C)[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@H](O)[C@@H]1O	2356290081	JHGRLZVNQHDPSK-REBRKWNGSA-N	303.366	0.012	0	1	DCAF	
C[C@H](NC(=O)c1ncn2c1C(=O)N[C@H](C)C2)C(=O)OC(C)(C)C	61922119	QECXWSALAWINQA-BDAKNGLRSA-N	322.365	0.475	0	3	DCAF	
COc1cc2oc(=O)ccc2cc1[C@H](O)[C@H](O)C(=O)C(C)(C)O	2356340724	WHMUEJXPAUEKOX-KBPBESRZSA-N	322.313	0.536	0	1	DCAF	
NNC(=O)C1CCN([C@H]2CS(=O)(=O)c3ccccc32)CC1	101075454	KOANFGQGPJJMRH-LBPRGKRZSA-N	309.391	0.217	0	1	DCAF	
CC(C)N(CCCCC(=O)O)C(=O)N1C[C@H](N)[C@H](C(=O)O)C1	28224674	YUKRHGUNODFUCU-MNOVXSKESA-N	315.370	0.415	0	1	DCAF	
CC(=O)O[C@]1(C)CC(=O)OCC2=CCN3CC[C@@H](OC(=O)C1)[C@H]23	13452125	BNGPHQUXXYPQBM-UHOFOFEASA-N	323.345	0.571	0	1	DCAF	biogenic
O=[N+]([O-])OC[C@@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])c1ccccc1	44388246	OBKUCPSKVLEDET-BDAKNGLRSA-N	303.183	0.721	0	1	DCAF	
Cc1ccc(C(=O)C[C@H]2CC[C@@H](O)[C@H]3[C@H](O)[C@H](O)CN32)cc1	89455843	APAFVLSHHZZYGV-LYHPXFHOSA-N	305.374	0.497	0	1	DCAF	
CCNC1=N[C@H]2[C@H](O[C@H]([C@@H](O)C(F)(F)F)[C@@H](O)[C@@H]2F)S1	149042547	AWWNSRQTKQHWLX-YQOPPWPCSA-N	318.292	0.414	0	1	DCAF	
CC(C)(CNCCc1ccccc1)[C@@H](O)C(=O)NCCC(=O)O	1857773616	ZLMJQSDGMFLWGJ-HNNXBMFYSA-N	322.405	0.797	0	1	DCAF	
CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	4902354	ZZLDZPJNDYTWFK-LSDHHAIUSA-N	319.405	0.750	0	3	DCAF	
O=C(O)[C@H]1C(c2nc3c(S)nc(S)nc3[nH]2)[C@@H]1C(=O)O	587970651	MDHRWUVMEADECG-HRFVKAFMSA-N	312.332	0.429	0	1	DCAF	
CCOC(=O)C(CCC(N)=O)(CCC(=O)OC)C(=O)OCC	5810786	WPVIWTLIOOCDKA-UHFFFAOYSA-N	317.338	0.318	0	1	DCAF	
CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1N1[C@H]2CCC[C@@H]1CC2	14944956	CBIVFZXLBGGJIX-XPABHHOTSA-N	307.394	0.619	0	1	DCAF	
Nc1ncnc2c1ncn2C[C@@H](O)COc1ccc(F)cc1	169318228	MEMJREMBWVAKKA-SNVBAGLBSA-N	303.297	0.988	0	1	DCAF	
CS(=O)(=O)c1ncc(-n2cc([C@H](O)C3CCCC3)nn2)cn1	1857650011	JPUCTEKCCFHFRN-GFCCVEGCSA-N	323.378	0.684	0	1	DCAF	
Cc1cc(-c2cc(N3C[C@H](O)[C@@H](O)C3)ccc2O)nc(N)n1	72109861	TVOSCVSFFYTFBC-KBPBESRZSA-N	302.334	0.282	0	1	DCAF	
O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@]2(O)C[C@@H](OC2=O)[C@@H]1O	95617914	UDRNBJSMWYQCNZ-OTCYKTEZSA-N	320.297	0.128	0	1	DCAF	endogenous,in-man
COc1ccc(/C=c2/[nH]c(=O)/c(=C/c3ccccc3)[nH]c2=O)cc1	148467240	QMUALMJMQXNBIA-QJWWANOYSA-N	320.348	0.729	0	1	DCAF	
O=C(O)[C@@H]1NC[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@H]12	587553409	BHJZEFKQZQCRMI-VCPWFBHLSA-N	302.290	0.138	0	1	DCAF	
O=C(O)CNCCNCc1nc2cc(C(F)(F)F)cnc2[nH]1	587228788	HCXLMNOOWHGOIC-UHFFFAOYSA-N	317.271	0.741	0	1	DCAF	
O[C@H]1[C@H](O)CO[C@@H](Oc2ccc3cc(S)ccc3c2)[C@@H]1O	28825525	MIGWPKJAAHEQSB-BARDWOONSA-N	308.355	0.946	0	1	DCAF	
NCCNC(=O)c1cc(-c2scc3c2OCCO3)cnc1N	45367287	RSXFSSZTSZFLPI-UHFFFAOYSA-N	320.374	0.852	0	1	DCAF	
CC[C@@H](C(N)=O)N1C[C@@H](CI)CC1=O	114096379	MUAFOMJSWIWBTJ-RQJHMYQMSA-N	310.135	0.534	0	1	DCAF	
N[C@H](C(=O)N1C[C@H]2C[C@@H]2C1)C12CC3C[C@](O)(C1)C[C@@](O)(C3)C2	140482596	RDJSDNOYNNHIBP-AGMQOBIPSA-N	306.406	0.238	0	1	DCAF	
CO[C@@H]1C=C[C@]23c4cc5c(cc4[C@H](O)N(C[C@H]2O)[C@H]3C1)OCO5	145972472	ZSTPNQLNQBRLQF-PETBAYLHSA-N	317.341	0.678	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@@H]2O)n(C)n1	2356287728	OYFVRRZDGDMTRB-MYPMTAMASA-N	316.361	0.131	0	1	DCAF	
O=C(O)C1=CS[C@@H]2/C(=C\c3cnc4n3CCNC4)C(=O)N12	27195123	KODABZGSORMKQV-CPWLGJMPSA-N	304.331	0.211	0	1	DCAF	
COc1cc([C@](N)(C(=O)O)C2CC2)ccc1P(=O)(O)O	27869377	ZXQPMWSUDIHUAK-LBPRGKRZSA-N	301.235	0.147	0	1	DCAF	
O=C1OCC[C@@H]1NS(=O)(=O)NCCCCc1ccccc1	29123543	UHGKYKJGVGTZKW-ZDUSSCGKSA-N	312.391	0.749	0	1	DCAF	
CCCCCn1c(=O)c(C)cn([C@H]2C[C@H](O)[C@H](CO)O2)c1=O	40719982	NKBLTVLVAKRXHE-RWMBFGLXSA-N	312.366	0.149	0	1	DCAF	
C[C@@]12C[C@@H](O)C[C@]3(C)C4=CC(=O)OC[C@]45O[C@@H]5[C@@H](OC1=O)[C@H]23	49784791	JOSOPKAOCNWFFZ-AGWJBDALSA-N	306.314	0.330	0	1	DCAF	
CC1(C)O[C@@H]2[C@]3(CCC[C@@H]4[C@H]5CO[C@H]6C=C(CO)[C@@]2(O)[C@]43[C@H]65)O1	64527674	CYZYNPSZPAWVAK-UVULNRBCSA-N	320.385	0.985	0	1	DCAF	
Cn1c(=O)c2c(nc(COc3ccccc3)n2C)n(C)c1=O	84690904	ZMYAPXMDMKEKHX-UHFFFAOYSA-N	300.318	0.550	0	1	DCAF	
NC(=O)c1sc(Nc2ccc(S(N)(=O)=O)cc2)nc1N	95920772	NYEMVPGQXLAKEH-UHFFFAOYSA-N	313.364	0.215	0	1	DCAF	in-vitro
CCOC(=O)C(=O)Nc1ccc(C)c(NC(=O)C(=O)OCC)c1	169316020	PZXSZZCHJKJFES-UHFFFAOYSA-N	322.317	0.998	0	1	DCAF	
CN(Cc1nc2c(N)ccnc2[nH]1)S(=O)(=O)c1cccnc1	586929037	PQVXTYAEAMUOGP-UHFFFAOYSA-N	318.362	0.756	0	1	DCAF	
CN(Cc1nc2cncnc2[nH]1)S(=O)(=O)c1cccnc1	586929131	SKDYORZZTXOFAF-UHFFFAOYSA-N	304.335	0.569	0	1	DCAF	
COC[C@H](C)NC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@H]1C	618013394	XEFDGMMVWCVFGC-JUFZMCDQSA-N	320.393	0.346	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2cccnc2)[C@@H]1O)C1CCCC1	2356518961	IUIZLBQOMKZLRS-PMPSAXMXSA-N	319.405	0.606	0	1	DCAF	
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)CN(O)C=O)C(C)(C)C	12080867	YRLGSCVOSAUJJE-VXGBXAGGSA-N	315.414	0.773	0	1	DCAF	in-vitro
C[C@H](CC(=O)O)NC(=O)CCC(=O)Nc1ccc(C(=N)N)cc1	13741888	CJHDDXZTEOGYGR-SECBINFHSA-N	320.349	0.669	0	1	DCAF	
N[C@@H](CCc1nc2ccccc2n1CP(=O)(O)O)C(=O)O	13862693	MMJXNJCKUQRUHZ-QMMMGPOBSA-N	313.250	0.516	0	1	DCAF	
CCn1c(-c2ccc(P(=O)(O)O)o2)nc2c(N)ncnc21	40845689	TUCOSIRVDGBMGI-UHFFFAOYSA-N	309.222	0.491	0	1	DCAF	
CCOC(=O)/C=C/CN[C@@H](CC(N)=O)C(=O)OC(C)(C)C	49070760	OIGHEFHXNATKAM-FGEFZZPRSA-N	300.355	0.281	0	1	DCAF	
C[C@@]12CC[C@@H](O)[C@]3(C)C(=O)O[C@H]([C@H]4O[C@]45COC(=O)C=C15)[C@H]23	49088342	FPHTXVPKBSQQAM-CWMDQABVSA-N	306.314	0.330	0	1	DCAF	
CC[C@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1	95587012	LSLSNRQKKSMLCT-MRVPVSSYSA-N	306.374	0.895	0	1	DCAF	
COc1c(O)c(OS(=O)(=O)O)c2oc(=O)ccc2c1OC	146969344	LAMLWTMHNFDLFG-UHFFFAOYSA-N	318.259	0.697	0	1	DCAF	
CN1C[C@@H]2OC(=O)c3cc4c(cc3[C@]23C=C[C@H](O)C[C@H]13)OCO4	238732336	YMULCYGIAHPJSE-CHKZYTGQSA-N	315.325	0.827	0	1	DCAF	
CN1CN(Cc2ccccc2)CN(C[C@@H](O)/C=C/CO)C1=O	206394511	XBKWZAQNISFGAV-PXTSUWAFSA-N	305.378	0.680	0	3	DCAF	
CSc1nc(N)nc2c1ncn2CC(=O)NC[C@@H]1CCCO1	61947346	QORJJWACJUZYAY-QMMMGPOBSA-N	322.394	0.426	0	3	DCAF	
COC(=O)C(C)=C1C(=O)O[C@]2(C)[C@@H]3C[C@@H]3[C@](C)(CO)[C@@H]2[C@@H]1O	2356434610	XZJWQSHQHLHWSV-YNFKNLOKSA-N	310.346	0.417	0	1	DCAF	
O=C1C[C@H](CO)[C@@H]([C@]2(CO)CC(=O)c3c(O)cccc3O2)O1	2356845590	OGMRIRZMHVEYTP-UKXDHYTESA-N	308.286	0.013	0	1	DCAF	
CC(C)(C)CC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]21	40475196	NWZIMBCJMGLFCD-YBPUZQHNSA-N	318.366	0.564	0	1	DCAF	
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CCC2)[C@H](CO)O1)NCC1CC1	95677383	MSNHHRRUCLPTHC-ZNMIVQPWSA-N	324.421	0.728	0	1	DCAF	
CC(C)(CO)[C@@H](O)c1nc2ccc(S(=O)(=O)O)cc2[nH]1	586901576	SNYCDKUNUVGOBZ-JTQLQIEISA-N	300.336	0.862	0	1	DCAF	
OC[C@H](O)[C@@H](O)c1nc2cc(Br)cc(F)c2[nH]1	586887497	FLAUWGFTDFJWTC-IONNQARKSA-N	305.103	0.851	0	1	DCAF	
OC[C@H](O)[C@H](O)c1nc2[nH]c(Cl)nc(C(F)(F)F)c-2n1	586892616	UQIGCXZBOSDRLK-OKKQSCSOSA-N	312.635	0.363	0	1	DCAF	
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2ccc(C=O)cc2)[C@@H](O)[C@H]1O	14443299	YHVJUTOZYWQYSQ-PFMPLYMZSA-N	310.302	0.276	0	1	DCAF	endogenous,in-man
O=C(O)C1=N[C@H](C(=O)O)CC(C=CN2CCC[C@@H]2C(=O)O)=C1	2356418210	CCXPAUKIWRMEET-WDEREUQCSA-N	308.290	0.358	0	1	DCAF	
O=C(S[C@]12CC[C@H](O)[C@H]1C(=O)NC2=O)c1ccc(O)cc1	210377343	NVPUUGMGKVACBE-PKFCDNJMSA-N	307.327	0.432	0	1	DCAF	
CCCCCC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@H]2OC(C)(C)O[C@@H]21	299805072	ITSOILKHOFNRKR-WJUUCBRBSA-N	318.366	0.708	0	1	DCAF	
O=C(O)C[C@H](O)Cc1nc2ccc(S(=O)(=O)O)cc2[nH]1	586891644	RTBDWWKROHUNLG-ZCFIWIBFSA-N	300.292	0.188	0	1	DCAF	
C[C@H](NC(=O)CC(F)(F)F)c1nc2c(O)nc(N)nc2[nH]1	587094111	KFIVSEBJZVWHFK-VKHMYHEASA-N	304.232	0.770	0	1	DCAF	
CC[C@]1(C)NN=c2s/c(=C/c3ccc(OC)cc3)c(=O)n2N1	5812384	HDTHTJIUIXVILS-SAAWKEMMSA-N	318.402	0.555	0	1	DCAF	
O=S(=O)(NC[C@@H]1CCCO1)c1cnc2ccc(Cl)nn12	1857640503	CXJDCLLZXBWHEI-QMMMGPOBSA-N	316.770	0.840	0	1	DCAF	
COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)C=C[C@@H]1O	15258114	HEFOWMGZUBJFBY-BONVTDFDSA-N	304.254	0.247	0	1	DCAF	biogenic
CCN1C(=N)[C@@H]2C(=O)N(CC)C(=S)N3CCN(C1=S)[C@@H]23	100794153	PKBSENSBZDZHGI-IONNQARKSA-N	311.436	0.291	0	1	DCAF	
COC[C@H](C)Nc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C	299878111	IJRNNFDNAWAGIS-NWDGAFQWSA-N	307.398	0.934	0	1	DCAF	
O=C(O)CC[C@@H](N/C=C1/N=C(c2ccccc2)OC1=O)C(=O)O	34172189	HGEQCIJKFIUFDF-MXBGMFSPSA-N	318.285	0.739	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc3c(cc2[nH]1)NC(=O)CC3	586942405	FKAXCAMJTOPPMU-UHFFFAOYSA-N	309.351	0.001	0	1	DCAF	
COC(=O)c1ccnc2[nH]c(C3=C(N)C(C)(C)OC3=O)nc12	587255801	XLJLMEDWGQXLBE-UHFFFAOYSA-N	302.290	0.750	0	1	DCAF	
NS(=O)(=O)c1ccccc1N1C(=O)c2cccnc2C1=O	13799044	VAFAJTYDRLNBJO-UHFFFAOYSA-N	303.299	0.530	0	1	DCAF	
CCCNC(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@H]2C1	6891014	RPUFGTSYLISFEC-CYBMUJFWSA-N	316.361	0.885	0	1	DCAF	biogenic
CC(=O)O[C@H]1CC[C@@H](OC(C)=O)c2c1[n+]([O-])c(C)c(C)[n+]2[O-]	18270515	QEEXHRMUJIKBIG-TXEJJXNPSA-N	310.306	0.572	0	1	DCAF	
O=C(O)CC[C@@H](C[P@@](=O)(O)[C@@H](O)c1ccncc1)C(=O)O	169318824	BHRSINMBKPFIII-JOYOIKCWSA-N	317.234	0.909	0	1	DCAF	
CN1C(=O)[C@](O)(Cc2nn[nH]n2)c2cc(Br)ccc21	653758751	XKWIWLAYPADUAP-NSHDSACASA-N	324.138	0.369	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2ccccn2)[C@@H]1O)C1CCCC1	2356698437	VZJRQRYUNTXCTQ-PMPSAXMXSA-N	319.405	0.606	0	1	DCAF	
CO[C@]1([C@@H](C(N)=O)[C@@H](N)C(=O)O)C=CN(C)c2ccccc21	15149206	SHANZLCFUGOMJA-LALPHHSUSA-N	305.334	0.005	0	1	DCAF	biogenic
CC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@H](C)CN2	82212497	KNSOSXSMHWRQJP-SECBINFHSA-N	315.333	0.398	0	1	DCAF	
O=c1c(-c2cccnc2)c[nH]n1-c1cc(N2CCOCC2)ncn1	43195335	FYANMSVJCQRSAU-UHFFFAOYSA-N	324.344	0.854	0	1	DCAF	
CO[C@@H]1CC[C@@]23c4cc5c(cc4[C@H](O)N(C[C@H]2O)[C@H]3C1)OCO5	238765795	KIDRHJXPHHUPAQ-GKSQQYPGSA-N	319.357	0.902	0	1	DCAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)NCC1CC1	95906202	NHFWYUZGQBBGNT-SOUVJXGZSA-N	322.405	0.504	0	1	DCAF	
C[C@H](O[C@H]1O[C@@H](C)[C@H](O)C[C@H]1O)[C@@H]1O[C@@]2(C)CCC[C@@H]1O2	254095600	CRDTYOQQNXWUKU-YQWKZXMYSA-N	302.367	0.932	0	3	DCAF	
CC1=C2CC[C@](C)(O)[C@H]2C[C@]2(C1)C(=O)[C@H]1C[C@@](O)(CO1)C2=O	2356745940	FUHJNJAAVSURSB-NCZBFZFDSA-N	306.358	0.916	0	1	DCAF	
CC(=O)c1ccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](N)CO[C@H]23)cc1	4236093	KDHCNAUKUZMTOW-REWJHTLYSA-N	306.318	0.931	0	1	DCAF	biogenic
O=S1(=O)c2c(cccc2N2CCC[C@@H]2CO)O[C@@H]2CCN1C2	96019185	WPUORZJVTFAJBU-VXGBXAGGSA-N	324.402	0.803	0	3	DCAF	
COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](O)C=C3[C@H]1N(C2)C[C@@H]3O	238767493	BBMBFCIYMSUKHW-PASATYPHSA-N	319.357	0.008	0	1	DCAF	
COC(=O)C[C@H]1CC[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1	95675743	FMDKDGDDTIJRQT-HZSPNIEDSA-N	307.346	0.888	0	1	DCAF	
CN1CCN(C[C@@H](O)COc2cc(=O)oc3ccccc23)CC1	299860622	JLMNVHDGTWNJGD-CYBMUJFWSA-N	318.373	0.780	0	1	DCAF	
OC[C@H](O)[C@H](O)c1nc2ccc(Br)c(O)c2[nH]1	586887626	IPXYMBJFHTXYCE-RCOVLWMOSA-N	303.112	0.418	0	1	DCAF	
Cc1c(O)ccc2c1[C@H](CCC(=O)C(=O)O)N[C@H](C(=O)O)C2	963487166	BZNYWWLJQCXLSH-UWVGGRQHSA-N	307.302	0.775	0	1	DCAF	
O=C(O)CC[C@H](C[P@@](=O)(O)[C@@H](O)c1ccncc1)C(=O)O	13470296	BHRSINMBKPFIII-BXKDBHETSA-N	317.234	0.909	0	1	DCAF	
COC[C@@H](NC(C)=O)C(=O)NCc1ccc(CCCO)cc1	45253497	YTWAEBYECCMCOJ-OAHLLOKOSA-N	308.378	0.379	0	1	DCAF	
OC[C@H]1O[C@H](n2c(Cl)nc3ccc(Cl)cc32)[C@H](O)[C@@H]1O	49031653	FFOVOHLMYHGZTB-DBIOUOCHSA-N	319.144	0.955	0	1	DCAF	
CS(=O)(=O)N[C@H]1CC[C@@H](c2nnc3cnc4[nH]ccc4n23)C1	473247118	AGTLXLFIHWOLLP-BDAKNGLRSA-N	320.378	0.791	0	1	DCAF	
C[C@@]1(CC(=O)NCC(=O)O)N[C@H](C(=O)O)Cc2cc(F)ccc21	962898992	NPNPUUXVSMGFOY-NHYWBVRUSA-N	324.308	0.231	0	1	DCAF	
CS(=O)(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1	1772607452	LLDQVJPJRMBPRF-LBPRGKRZSA-N	324.406	0.011	0	1	DCAF	
CCS(=O)(=O)N1CC[C@@H](N(C)c2ncnc3[nH]ccc23)C1	1857756944	PEMXENOCOFZFLT-SNVBAGLBSA-N	309.395	0.818	0	1	DCAF	
O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCC3)[C@@H](O)[C@@H]2O1)NC1CC1	2356288372	BYXQRNMCPKDNFU-QZPUYBJASA-N	310.394	0.083	0	1	DCAF	
Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2cccn2)[C@H]1O	2356297686	XIPUWDAAXLDYRV-ZSAUSMIDSA-N	320.349	0.303	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3cccnc3)C[C@@H](O)[C@H]2O)no1	2356742394	PSIHBJBBVNLORV-IGHBBLSQSA-N	303.318	0.386	0	1	DCAF	
CCOC(=O)N1CCN(C(=O)[C@@H]2CCC(=O)N2C(C)C)CC1	218362	SKOJIRMOLGBWTP-LBPRGKRZSA-N	311.382	0.687	0	3	DCAF	
COCCNC(=O)[C@@]1(C)CCCN(C(=O)c2cc(C)on2)C1	61896905	PMYHOVQNFLEENS-HNNXBMFYSA-N	309.366	0.988	0	3	DCAF	
CC1(C)CN(S(C)(=O)=O)C[C@H]2CN(CC3CC3)CCN21	2356302789	BCVRXNDIGGBCAY-CYBMUJFWSA-N	301.456	0.436	0	1	DCAF	
CNc1nc(NC)nc(NCc2ccc(S(N)(=O)=O)cc2)n1	28388880	OXGBOINQFUIZKG-UHFFFAOYSA-N	323.382	0.215	0	1	DCAF	
CCCNC(=O)N[C@@H]1C[C@H](COc2cccc(C)n2)[C@H](O)[C@H]1O	2356289996	FWBWXGJCRXKVOQ-UXOAXIEHSA-N	323.393	0.588	0	1	DCAF	
CC(=O)n1cc(F)c(=O)n(C(=O)OCc2ccccc2)c1=O	28762686	JSFNJUKNKRNVKC-UHFFFAOYSA-N	306.249	0.994	0	1	DCAF	
O=C(O)C[C@](O)(COC(=O)/C=C\c1ccc(O)cc1)C(=O)O	238752373	HYKWTTSTHYCYEH-XSHSDMCLSA-N	310.258	0.239	0	1	DCAF	
O=C(O)C[C@H]1CC[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1	95907567	LEDRVDABTSGIIU-ICCXJUOJSA-N	311.309	0.939	0	1	DCAF	
NC(=O)c1sc2cncc(N3CCN(C=O)CC3)c2c1N	621430380	SJSYHTMYNWYJFQ-UHFFFAOYSA-N	305.363	0.256	0	1	DCAF	
COC(=O)CC[C@H](N)c1nc2cc3c(cc2[nH]1)OCC(=O)N3	587260552	ZCICQHGWAAOWLD-ZETCQYMHSA-N	304.306	0.847	0	1	DCAF	
C[C@H](F)[C@@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963216379	BZUVILYEAMWYPA-KNSQEALPSA-N	306.341	0.741	0	1	DCAF	
CC1=CC[C@@H](C(C)(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1	5767253	NZNWCYFBFHHMLM-LACSLYJWSA-N	316.394	0.328	0	1	DCAF	biogenic,in-vitro
CC(=O)O[C@@H]1C=C(C(=O)O)C[C@@H](OC(C)=O)[C@H]1OC(C)=O	14778961	YNYSJHWVHQBIKV-UTUOFQBUSA-N	300.263	0.196	0	1	DCAF	biogenic
CCOC(=O)[C@H](NS(=O)(=O)c1ccc(C)cc1)[C@@H](C)O	16922020	SNCGLOFQGSWIHA-ZYHUDNBSSA-N	301.364	0.586	0	1	DCAF	biogenic
CCOCN1C(=O)CC[C@@H](N2C(=O)c3ccccc3C2=O)C1=O	26376414	GEVGLTOYDOXTTA-GFCCVEGCSA-N	316.313	0.794	0	1	DCAF	
NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1	26828961	VZTQPJTYOQZQSD-UHFFFAOYSA-N	302.377	0.974	0	1	DCAF	
NCCNC(=O)Cn1cccc(NC(=O)c2ccccc2)c1=O	42966459	ANMOISTUJRUOLY-UHFFFAOYSA-N	314.345	0.176	0	1	DCAF	
O=C(N1CCNCC1)N1CC(=O)N2CCc3ccccc3[C@H]2C1	49113086	XVYSYGLCRZYYAP-OAHLLOKOSA-N	314.389	0.453	0	1	DCAF	
C1CN(c2nc3nsnc3nc2N2CCOCC2)CCO1	82053122	LKQKPLDDSCRINS-UHFFFAOYSA-N	308.367	0.155	0	1	DCAF	
Cn1cc(-c2c[nH]c3ncnc(N4CCO[C@H](CO)C4)c23)cn1	224879202	WBJOXEMWHITGBW-NSHDSACASA-N	314.349	0.556	0	1	DCAF	
O=C(CC1CC1)NC[C@@]12COC[C@@H]1CN(c1ncc(F)cn1)C2	299842176	KNYPEZXLAPKIKW-BLLLJJGKSA-N	320.368	0.985	0	1	DCAF	
O=C([C@H]1C[C@H]2[C@@H](CCN2Cc2nccs2)O1)N1CCOCC1	299842247	DUQKHAPVXHXTJJ-YNEHKIRRSA-N	323.418	0.734	0	1	DCAF	
CC(C)CC(=O)N[C@@H](CC(N)=O)c1nc2cc(N)ncc2[nH]1	587202739	GFQRIQJEMVGKOS-VIFPVBQESA-N	304.354	0.619	0	1	DCAF	
N=C(N)NC(=O)c1nc(-c2cc3ccccc3o2)c(N)nc1N	1857572463	ZKLNPUKNSARQMG-UHFFFAOYSA-N	311.305	0.677	0	1	DCAF	
CCOC(=O)C(C(=O)OC[C@@H]1CCN2CC[C@@H](O)[C@@H]12)=C(C)C	14455366	OQUWOILRYVFVRO-OUCADQQQSA-N	311.378	0.884	0	1	DCAF	biogenic
NC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@H](O)[C@H](O)[C@@H]1O	40719955	BZJDAYMZFAXIJR-MRJKAUTNSA-N	311.403	0.199	0	1	DCAF	
CCOCCC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)CCN2	82204860	LZBPLECALYSTTI-UHFFFAOYSA-N	310.354	0.382	0	1	DCAF	
Cn1cncc1CN1C[C@H]2OCCN(c3ncccn3)[C@@H]2C1	299842740	WRSBGIOTVOHVEK-ZIAGYGMSSA-N	300.366	0.300	0	1	DCAF	
Cn1cc(-c2ncc(-c3nc4c(O)nc(N)nc4[nH]3)s2)cn1	587020918	CTAJFKSPSSRGGH-UHFFFAOYSA-N	314.334	1.165	0	1	DCAF	
CC(C)[C@](O)(CC(=O)OCC1=CCN2CC[C@H](O)[C@H]12)[C@@H](C)O	2356485456	HSLNGMXZIPFAKH-SHPPOPEUSA-N	313.394	0.063	0	1	DCAF	
O=C1c2c(O)cc(O)cc2O[C@@H]2Oc3cc(O)ccc3[C@]12O	13480311	ABUIAOWZMATLQK-GJZGRUSLSA-N	302.238	0.985	0	1	DCAF	biogenic
Cc1nc(N)nc2c1cc(-c1cn[nH]c1)c(=O)n2N1CCCC1	84671627	NJIOLSCEXVZLDD-UHFFFAOYSA-N	311.349	0.804	0	1	DCAF	
O=C(O)C[C@@H]1C=C[C@@H](NC(=O)Nc2ccccc2)[C@H](CO)O1	95675906	IZNXMLLZVKASMZ-XQQFMLRXSA-N	306.318	0.967	0	1	DCAF	
NNC(=O)C1CCN([C@@H]2CS(=O)(=O)c3ccccc32)CC1	101075452	KOANFGQGPJJMRH-GFCCVEGCSA-N	309.391	0.217	0	1	DCAF	
CCNc1ncnc2c1CN([C@@H]1CCCNCC1)C(=O)CN2C	299852932	ZPGLKQXMIWVXEY-GFCCVEGCSA-N	318.425	0.829	0	1	DCAF	
Cc1ccc2c(c1)=C(Nc1cccc(S(N)(=O)=O)c1)C(=O)N=2	473154884	MGEFUUBEKQFGOS-UHFFFAOYSA-N	315.354	0.023	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2nc(Br)c[nH]c-2n1	586923327	RHVKPODYUDOVGE-VKHMYHEASA-N	322.059	0.245	0	1	DCAF	
NC(=O)NCCC[C@H](N)c1nc2ccc([C@H](N)N=O)cc2[nH]1	587259329	JDCOQYOFRMNRQC-GZMMTYOYSA-N	305.342	0.735	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NC2CCNCC2)[C@H]1O	2356287633	MYPXLHMFEISPOL-VNHYZAJKSA-N	313.442	0.009	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@H]1[C@@H](O)CC(C(=O)O)=C[C@H]1O	2356671679	HLTJQPFRKIIQGY-VNHYZAJKSA-N	320.297	0.454	0	1	DCAF	
COC(=O)[C@H]1CN(C(=O)c2cccc(F)c2)CCN1C(C)=O	3838710	QSRALRLNAFMDIG-CYBMUJFWSA-N	308.309	0.672	0	1	DCAF	biogenic
O=C(N[C@@H](NC1CCC1)C(=O)O)[C@@H]1Cc2ccccc2CN1	66102403	IEFZXJQFVAHFBY-UONOGXRCSA-N	303.362	0.370	0	1	DCAF	
CC(C)[C@](O)(CC(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)[C@H](C)O	69482411	HSLNGMXZIPFAKH-RUAUBTSSSA-N	313.394	0.063	0	1	DCAF	biogenic,in-vitro
CS(=O)(=O)N1CCO[C@H]2[C@@H](Oc3ncccc3F)CC[C@@H]21	96065905	JDRSYYNFKZLFQS-SDDRHHMPSA-N	316.354	0.791	0	1	DCAF	
CC(C)=CCC[C@@H](C)CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257385231	BGAILLKFXBSPRD-IAODNVIUSA-N	318.410	0.576	0	1	DCAF	endogenous,in-man
O=C(O)[C@@H](O)[C@H](O)c1nc2cc3c(cc2[nH]1)OC(F)(F)O3	586893683	WLBIRBLEFWOLLB-YUMQZZPRSA-N	302.189	0.363	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H]([C@@H](O)COP(=O)(O)O)O2	587408460	NAKYYIPTNCIMHM-QWRGUYRKSA-N	317.234	0.381	0	1	DCAF	
CC(C)NC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCC3)[C@H](O)[C@H]2O1	2356294467	PBVCLGWERKETMR-IGNRKKQASA-N	312.410	0.329	0	1	DCAF	
COc1cc2ncn([C@@H]3[C@H]4OC[C@@H](O4)[C@@H](N)[C@@H]3O)c2cc1OC	2356381734	XHVKJXVFLZTBJW-MRLBHPIUSA-N	321.333	0.038	0	1	DCAF	
CN(NS(C)(=O)=O)S(=O)(=O)c1ccc2ccccc2c1	26273491	ZJDPVGNRXINHPM-UHFFFAOYSA-N	314.388	0.925	0	1	DCAF	
CC(=O)N[C@@H](NC(=O)C(F)(F)F)C(=O)NCc1ccccc1	26500303	VFEJYWLSTGECQR-JTQLQIEISA-N	317.267	0.444	0	1	DCAF	
C[C@H]1O[C@@H](Nc2cc(Cl)ccc2C(=O)O)[C@@H](O)[C@@H](O)[C@@H]1O	4580786	IOBCYGJFFBZLHE-FSVXGXJESA-N	317.725	0.278	0	1	DCAF	
C[C@@H](O)[C@@H](C(=O)O)N1C(=O)[C@@H]2Cc3ccccc3CN2C1(C)C	66259729	WKMBFPKAOMQXOR-SWHYSGLUSA-N	318.373	0.826	0	1	DCAF	
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)C(C)C)C(=O)O	13646344	UXBZYLSMYOATLH-DCAQKATOSA-N	301.387	0.090	0	1	DCAF	
O=c1[nH]c(=O)n(COCCO)c(Sc2ccccc2)c1F	6581721	IXNRQBMIKWCSLN-UHFFFAOYSA-N	312.322	0.793	0	1	DCAF	
CC1(C)S[C@H]([C@H](N)C(=O)NCc2ccccc2)N[C@H]1C(=O)O	64633494	UUFDDZSZUMPADR-NTZNESFSSA-N	323.418	0.524	0	1	DCAF	in-vitro
COC(=O)Cn1c(=O)c(NCC(C)C)c2n(c1=O)[C@@H](C)CN2	82212083	ZFZQVSRPUGDSIW-VIFPVBQESA-N	310.354	0.237	0	1	DCAF	
CCN1C(=N)[C@H]2C(=O)N(CC)C(=S)N3CCN(C1=S)[C@@H]23	100794151	PKBSENSBZDZHGI-VXNVDRBHSA-N	311.436	0.291	0	1	DCAF	
Cc1cc(C(=O)N2CCOC[C@H]2c2nc(C)c[nH]2)nc(O)n1	299850374	CGNVBGIYJPHOJJ-NSHDSACASA-N	303.322	0.736	0	1	DCAF	
OC[C@@H](O)[C@H](O)c1nc2cc(F)cc(Br)c2[nH]1	586886413	AOMZSUGXMSRSRB-APPZFPTMSA-N	305.103	0.851	0	1	DCAF	
C[C@]1(CC(=O)NCC(=O)O)N[C@H](C(=O)O)Cc2cc(F)ccc21	962898994	NPNPUUXVSMGFOY-XHDPSFHLSA-N	324.308	0.231	0	1	DCAF	
COC1CC2(C1)c1[nH]cnc1C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	963217414	PYWVBRPIXXNARK-PQLZAPQISA-N	316.361	0.172	0	1	DCAF	
COCC1=C(C(=O)OC)[C@H](c2cccc(O)c2)NC(=S)N1	1857647925	XYAHZCULXPPNTI-LBPRGKRZSA-N	308.359	0.985	0	1	DCAF	
COC1=C(OC)/C(=C/Cn2cnc3c(N)ncnc32)OC1=O	13490669	ANFMZVNWHAVWQN-CLTKARDFSA-N	303.278	0.354	0	1	DCAF	
C[C@H]1[C@@H](C)C(=O)O[C@@H]2CCN3CC[C@@H](COC(=O)[C@]1(C)O)[C@H]23	14685699	GXAPLLMJHZBIPX-VZYPABODSA-N	311.378	0.572	0	1	DCAF	
COCCNC(=O)C1=C(C)C(=O)OC12CCN(C(C)=O)CC2	20531783	NZGYIPOIISDHKL-UHFFFAOYSA-N	310.350	0.003	0	1	DCAF	
CC(=O)N/C=C\SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)O)[C@H]2C1	26658195	PRPNUZWHFGSGRV-QITGNSRMSA-N	312.347	0.235	0	1	DCAF	
CCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	66102961	LLUQYJRYJAPGMA-QKPAOTATSA-N	319.442	0.123	0	1	DCAF	
C[C@H]1CNc2c(NCc3ccsc3)c(=O)n(CCN)c(=O)n21	82211121	BGFAIUKBPOYIGM-VIFPVBQESA-N	321.406	0.629	0	1	DCAF	
CCOC(=O)Cc1nnc2n(c1=O)CCN2c1ccccc1	103247535	XPWFHNBKHCBZPC-UHFFFAOYSA-N	300.318	0.896	0	1	DCAF	
C[C@@H]1CN(C)CCN1c1nc(-c2ccncn2)cc(=O)n1C	139446311	CMNDKWKCXCSRGN-LLVKDONJSA-N	300.366	0.378	0	1	DCAF	
N=c1[nH]cc2nc(CCc3ccc(S(N)(=O)=O)cc3)nc-2[nH]1	586929745	IBRLDQWCXBQUKL-UHFFFAOYSA-N	318.362	0.150	0	1	DCAF	
O=C1CSC[C@@H](c2nc3nc(Br)c[nH]c-3n2)N1	587044378	UZDUZTGURQOPSJ-BYPYZUCNSA-N	314.168	0.971	0	1	DCAF	
CSCCNC(=O)C[C@@H]1C(=O)N[C@H](c2ccccn2)N[C@@H]1C	618014340	UAEFKPYWAXMJJK-UHIISALHSA-N	322.434	0.674	0	1	DCAF	
COc1ccc(-c2cccn2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1857750659	VBVFFPKZAGBXKD-VQHPVUNQSA-N	319.357	0.855	0	1	DCAF	
COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)CN1C(=O)CCN	1911571877	DVHRYJBISMNEEB-AWEZNQCLSA-N	301.346	0.943	0	1	DCAF	
C[C@H](NC(=O)c1ncn2c1C(=O)NC[C@@H]2C)C(=O)OC(C)(C)C	61922121	XZORZCNKLZGJRY-IUCAKERBSA-N	322.365	0.648	0	3	DCAF	
NC(=O)c1ccccc1NC(=O)c1cccc(S(N)(=O)=O)c1	2921262	GXSJRABPBXFIEO-UHFFFAOYSA-N	319.342	0.685	0	1	DCAF	
CC(C)=CCC[C@@H](C)CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	34256147	BGAILLKFXBSPRD-GEONZQJFSA-N	318.410	0.576	0	1	DCAF	in-man
O=S1(=O)C[C@H](N2CCCC2)[C@H](COCc2ccccc2)N1	72121501	HJNQCHNLAJBOKZ-GJZGRUSLSA-N	310.419	0.969	0	1	DCAF	
CCNC(=O)Nc1ccc(C[C@H](N)C(=O)O)c(CCC(=O)O)c1	299831839	ZVGZATMNBHCSQO-LBPRGKRZSA-N	323.349	0.800	0	1	DCAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(COc3cccnc3)S[C@H]12	26284025	BARJVYSQCSRRAT-LIEFSGRHSA-N	322.342	0.669	0	1	DCAF	
O=C1CNC[C@H]2[C@@H](c3ccc(Br)cc3)[C@@H](CO)N12	95795128	CPZPDKPINUWRBY-DMDPSCGWSA-N	311.179	0.708	0	1	DCAF	
COc1ccc(/C=c2/[nH]c(=O)/c(=C\c3ccccc3)[nH]c2=O)cc1	148466984	QMUALMJMQXNBIA-MAEUFBSDSA-N	320.348	0.729	0	1	DCAF	
OC[C@@H]1O[C@H](n2nnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@H]1O	263612077	XUIJNCCBICNURA-MMWGEVLESA-N	320.132	0.350	0	1	DCAF	
Cc1cc(S(N)(=O)=O)ccc1OCc1nc2cnncc2[nH]1	586929849	HFCKIKUIKTWNAP-UHFFFAOYSA-N	319.346	0.888	0	1	DCAF	
CC[C@@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356534949	UKJVKWLSTKFOIF-CGNPOWQISA-N	312.318	0.047	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356374629	AOBAEMQOIGLSSQ-QCODTGAPSA-N	301.346	0.699	0	1	DCAF	
COC(=O)CC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OC	40835858	YRUOJDKQOYVUNF-STQMWFEESA-N	322.361	0.167	0	1	DCAF	
COC(=O)CNc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C	82203711	XGYSTFOQQPFNLW-NSHDSACASA-N	307.354	0.085	0	1	DCAF	
CNC(=O)[C@H]1Cc2ccccc2N1C(=O)CO[C@@H]1CCCOC1	473134463	COUWSGPKGVOOTO-UKRRQHHQSA-N	318.373	0.886	0	1	DCAF	
CCS(=O)(=O)c1ccc2nc(-c3cnc(N)nc3O)[nH]c2c1	587254300	ZHBYYFAXWSYEAD-UHFFFAOYSA-N	319.346	1.101	0	1	DCAF	
Cc1cc[n+](C)cc1CCC(=O)NCCCC[C@H](N)C(=O)O	13358669	SWQPGYZKINUDMG-AWEZNQCLSA-O	308.402	0.451	0	1	DCAF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@@]3(O)[C@H]1C5	5599928	WYMBHLXUDPDGQJ-BRJGLHKUSA-N	301.342	0.313	0	1	DCAF	
CCSC[C@H]1CN(Cc2c[nH]c3c2N=CN[C@@H]3N)C[C@@H]1O	28465448	DVAIYDBZIQUZHO-SUNKGSAMSA-N	309.439	0.781	0	1	DCAF	
C[C@H](C[P@](=O)(O)COCCCOP(=O)(O)O)C(=O)O	29234807	YDFQSQRVNWFZEQ-SSDOTTSWSA-N	320.171	0.451	0	1	DCAF	
CN(C)c1ncnc2c1ncn2CCOCP(=O)(O)O	32036309	BENQZFBIVDMYMJ-UHFFFAOYSA-N	301.243	0.044	0	1	DCAF	
Cc1ccc(Nc2cc(NCCN)nnc2C(N)=O)nc1C	169308327	GFNVZTPIIHODFY-UHFFFAOYSA-N	301.354	0.702	0	1	DCAF	
COc1nc(-c2noc(C)c2C(C)=O)nc(N2CCOCC2)n1	621477580	CYLMYQHWSSUZHK-UHFFFAOYSA-N	319.321	0.883	0	1	DCAF	
COC(=O)[C@]1([C@H](O)[C@@H]2C=CCCC2)NC(=O)[C@@H]2CCO[C@]21C	2356383017	WDIRUGQHYYJBHM-LKWSVKKZSA-N	309.362	0.540	0	1	DCAF	
CC(=O)N1CCCN(C(=O)CCn2nnc3ccccc32)CC1	201447214	MSRXSPFOLJDOIY-UHFFFAOYSA-N	315.377	0.902	0	3	DCAF	
COC[C@@H]1C[C@H](NC(=O)c2nc3ccccc3s2)[C@@H](O)[C@@H]1O	2356294776	RIGMIDRYRYIWEY-LOHPEHISSA-N	322.386	0.783	0	1	DCAF	
NC(=O)CC[C@H](NC(=O)c1nc2ccccc2cc1O)C(=O)O	2356859471	SUYSEAZIUVYHDG-JTQLQIEISA-N	317.301	0.389	0	1	DCAF	
O=C(NCCN1CCOCC1)[C@@H]1C[C@H](c2ccccc2)CCN1	1911579024	FEMUIIIPDUUHJW-SJORKVTESA-N	317.433	0.971	0	1	DCAF	
O=c1[nH]c(=O)n(CCc2ccc(C(F)(F)F)cc2)nc1O	143776584	LYQFMMLJFDMKCI-UHFFFAOYSA-N	301.224	0.899	0	1	DCAF	
N=C(N)c1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1	586930763	XRYJLNASXIPIPN-UHFFFAOYSA-N	304.335	0.489	0	1	DCAF	
CC(C)OC(=O)[C@H]1[C@@H]2C(=O)N(C[C@@H]3CCCO3)C[C@]23C=C[C@H]1O3	5817414	ODFODHMLWHLQBT-BAHXQUAYSA-N	321.373	0.899	0	1	DCAF	
Cc1c(N2CCOCC2)c(=O)n(-c2ccccc2)c(=O)n1C	3624166	NPFWBBZIYDRDNJ-UHFFFAOYSA-N	301.346	0.681	0	1	DCAF	
CC(C)(C)c1cn2c(O)c3c(nc2n1)N(COCCO)CN3	100873185	QCGZCDFHKAJLIG-UHFFFAOYSA-N	307.354	0.888	0	1	DCAF	
CC(=O)SC[C@@H](C)C(=O)N(CC(=O)O)C[C@H]1CCCO1	27731107	VBKZBVWMRAOQQP-MWLCHTKSSA-N	303.380	0.994	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@H]1[C@@H](O)C[C@@]2(O)C[C@H]1OC2=O	2356556830	PZLNXMHSYFPCAE-CQJJVWNLSA-N	320.297	0.128	0	1	DCAF	
CC(=O)OCC1=C2[C@@H](OC1=O)[C@H]1C(C)=CC[C@@H](O)[C@@]1(C)C[C@H]2O	2356607975	YLZRFDXWFCVDAG-TYRDWNCCSA-N	322.357	0.870	0	1	DCAF	
O=C(NC1CC1)[C@@H]1CN(Cc2ccc3c(c2)OCCO3)CCN1	71749549	DRHMFNYECREKEH-AWEZNQCLSA-N	317.389	0.510	0	1	DCAF	
O=C([C@H]1N[C@H]2c3cccc(=O)n3C[C@H]2[C@@H]1CO)N1CCCCC1	95661432	WSOJMBLIKIJJBS-RKLWJJNISA-N	317.389	0.112	0	1	DCAF	
CCN(CCNC(=O)c1ccc(N)cc1)C(=O)CCC(=O)NO	144931318	JMGYWGIGKBPDNB-UHFFFAOYSA-N	322.365	0.133	0	1	DCAF	
Cc1noc(CCNc2nc(NCCO)c3cnn(C)c3n2)n1	1772597801	OBGQOGMKOGNBBG-UHFFFAOYSA-N	318.341	0.114	0	1	DCAF	
Cc1ccc(S(=O)(=O)N2CCC(=O)N(CCO)CC2)cc1	8680229	YIOONCIWAAEJIA-UHFFFAOYSA-N	312.391	0.210	0	3	DCAF	
N[C@H](C(=O)N1C[C@@H]2C[C@H]2C1)C12CC3C[C@@](O)(C1)C[C@@](O)(C3)C2	101097125	RDJSDNOYNNHIBP-LEMNFIKESA-N	306.406	0.238	0	1	DCAF	
C[C@H]1CC(=O)NN=C1c1ccc2c(c1)N(S(C)(=O)=O)CCO2	27212908	KDQIVZJZGLOZQC-VIFPVBQESA-N	323.374	0.705	0	1	DCAF	
CCOC(=O)[C@@]1(C)N[C@H](c2ccco2)[C@H]2C(=O)N(C)C(=O)[C@@H]21	20150351	ULEMRGJHRPAYEQ-SQYUCLKFSA-N	306.318	0.477	0	1	DCAF	
O=[P@]1(O)OC[C@H]2O[C@H](n3nc4ccccc4n3)[C@H](O)[C@@H]2O1	27519229	OWWPIPMYEXKCJU-DBIOUOCHSA-N	313.206	0.205	0	1	DCAF	
O=C(O)/C(=C/CCCCOP(=O)(O)O)CP(=O)(O)O	72114719	JEBDXCNCPQTINO-QPJJXVBHSA-N	318.155	0.455	0	1	DCAF	
N[C@@H](CC[P@](=O)(O)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(=O)O	149655463	LMOQYACPMUXBNC-ONGXEEELSA-N	318.222	0.658	0	1	DCAF	
NCCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21	653863978	SQNUVKZRLAKKTO-UHFFFAOYSA-N	301.394	0.951	0	1	DCAF	
Nc1nc(SCCO)[nH]c(=O)c1NC(=O)c1ccccc1F	13544074	OJGPADVCWOGJQN-UHFFFAOYSA-N	324.337	0.828	0	3	DCAF	
CSC[C@H](O)[C@@H](O)CN(C)Cc1c[nH]c2c(N)ncnc12	84714894	IHWRLCRXKIFQAY-UWVGGRQHSA-N	311.411	0.057	0	1	DCAF	
C/C=C1\C[C@H](C)[C@@H](O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23	86044715	GDNOZPZFNGELHS-JLUXOZHSSA-N	321.373	0.803	0	1	DCAF	
COCCN1CCC[C@H](c2ccnc3c(C(N)=O)cnn23)C1	299851486	BYMHMFQMUMWCOP-NSHDSACASA-N	303.366	0.654	0	1	DCAF	
NS(=O)(=O)c1ccc(F)c(-c2nc3cnnc(O)c3[nH]2)c1	587140347	DBIAVVLPWFKYEQ-UHFFFAOYSA-N	309.282	0.512	0	1	DCAF	
CC[C@@H](C)[C@@H](C(=O)N1CCNCC1)n1cc(CCCCN)nn1	13478024	SRKQHKVEGWDELH-HIFRSBDPSA-N	322.457	0.579	0	3	DCAF	
CC(=O)N1CCC(N2CCN3[C@@H](CN(C)CC3(C)C)C2)CC1	2356303319	QMLLBBFLHVDBAP-INIZCTEOSA-N	308.470	0.708	0	1	DCAF	
Cc1noc(C)c1C(=O)N[C@@H]1[C@H](c2cccnc2)C[C@@H](O)[C@H]1O	2356319876	OIWHTDVLJHIXCN-CTHBEMJXSA-N	317.345	0.694	0	1	DCAF	
CC1(C)O[C@@H]2C=C[C@H](NCc3c[nH]c4nc(N)nc(O)c34)[C@H]2O1	29415405	QYDWSOGBANQSFA-IQJOONFLSA-N	317.349	0.794	0	1	DCAF	
O=C(O)[C@]1(O)C[C@H](O)[C@H](O)[C@@H](OCC=Cc2ccc(O)cc2)C1	2356501771	MJRRVXXKDXXMHS-YXWQFLTLSA-N	324.329	0.122	0	1	DCAF	
CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1[nH]ccc(=O)c1O	36519345	NCEHFWIEHZQJCA-NSHDSACASA-N	315.329	0.168	0	1	DCAF	
Cc1cc(=O)oc2cc(OC(=O)CNN3C=NNC3)ccc12	72118351	GOQUHLXTTSPBDR-UHFFFAOYSA-N	302.290	0.317	0	1	DCAF	
C[C@@H]1COc2cccc(N3CCC[C@H]3CO)c2S(=O)(=O)N1	96020879	ICNFFXZSOQOAPP-MNOVXSKESA-N	312.391	0.707	0	3	DCAF	
N[C@@H](CCC(=O)Nc1ccccc1N1CCNCC1)C(=O)O	473112378	CSXZCUDFBAHFBG-NSHDSACASA-N	306.366	0.227	0	1	DCAF	
CN(C)Cc1cc(C[C@H]2C[C@@H](NC(=O)C(=O)O)C2(C)C)no1	2356308210	AXSJLRSYXKASRW-JOYOIKCWSA-N	309.366	0.894	0	1	DCAF	
NC(=O)[C@@H]1CCCN1C(=O)CN[C@]12C[C@@H]3C[C@@H](C[C@@](O)(C3)C1)C2	103271699	IUJJPEBUSBVYIP-ZWRJDUBHSA-N	321.421	0.136	0	1	DCAF	
O=C(O)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)O	28825840	WWRXJJYFVVYHKB-UHFFFAOYSA-N	300.270	0.844	0	1	DCAF	
COC(=O)C[C@@H]1C=C[C@H](NC(=O)c2ccccc2)[C@@H](CO)O1	95599289	GVTOYTHYWUUIIC-MELADBBJSA-N	305.330	0.664	0	3	DCAF	
COCCNC(=O)Nc1cc2[nH]nc(OC)c2c(COC)n1	1772644149	WYYFLYADJCTCJF-UHFFFAOYSA-N	309.326	0.881	0	1	DCAF	
C/C(=C/C=C/[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	4215718	VZFRNCSOCOPNDB-UQJDIMSYSA-N	311.334	0.973	0	1	DCAF	
Nc1ncnc2c1ncn2[C@@H]1C[C@H](c2ccccc2)[C@@H](O)[C@H]1O	13454889	WPMIGKWNOLLJPK-OXHZDVMGSA-N	311.345	0.859	0	1	DCAF	
CCOC(=O)C(Nc1ncnc2onc(C)c12)C(=O)OCC	20941908	DIZUCPHXFPCWDP-UHFFFAOYSA-N	308.294	0.833	0	1	DCAF	
CCCc1c(O)ccc2c1O[C@](CO)(C[C@@H](O)CO)CC2=O	587491930	XMBUWPAUXXSUBL-QLJPJBMISA-N	310.346	0.784	0	1	DCAF	
CN(C)[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@H](O)[C@H]1O	2356290082	JHGRLZVNQHDPSK-RZFFKMDDSA-N	303.366	0.012	0	1	DCAF	
Cc1cn(CC(=O)NC[C@H](C)c2ccccc2)c(=O)[nH]c1=O	61936466	MKYIJXDVUNYIRU-NSHDSACASA-N	301.346	0.765	0	3	DCAF	
C[C@@H]1C(=O)c2nc(CN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O	100034639	KMRUSCZSVXHCGI-ZCFIWIBFSA-N	323.740	0.880	0	1	DCAF	
O=c1c2ccccc2ncn1C[C@@H]1C[C@@H]2[C@H](O)CCCN2CO1	26575026	QGKVAZYPYXLVGD-APHBMKBZSA-N	315.373	0.968	0	1	DCAF	
Cc1ccc2sc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nc2c1	38378861	WGJFWQVWYRZPEP-KABOQKQYSA-N	311.359	0.120	0	1	DCAF	in-vivo
O=C(C1=NO[C@]2(C1)C(=O)Nc1ccccc12)N1CCOCC1	95566925	BDKKBODXBFJMJA-HNNXBMFYSA-N	301.302	0.469	0	3	DCAF	
CC(=O)N[C@H]1CC[C@@H](CCNC(=O)C2CCCC2)O[C@@H]1CO	95903509	AJWAIBTXRHZZRH-SOUVJXGZSA-N	312.410	0.728	0	1	DCAF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NC(=O)COCCOCC(N)=O)C2	17221083	IRNKFZWRARRMNB-WQGACYEGSA-N	312.410	0.836	0	1	DCAF	
O=C(O)c1cccc(NC(=O)[C@@H]2[C@H](C(=O)O)[C@@H]3C=C[C@H]2O3)c1	28108657	GHYJXCXAMYPBLP-NOOOWODRSA-N	303.270	0.978	0	1	DCAF	
CC[C@@H](CO)Nc1nc(NC(=N)N)c2ncn(C(C)C)c2n1	95586327	LSLSNRQKKSMLCT-QMMMGPOBSA-N	306.374	0.895	0	1	DCAF	
Cc1cc2c(cc1NC1CNC1)N1C(=NNC(=O)[C@H]1C)CO2	98209327	YWULJUISHNTGOC-SECBINFHSA-N	301.350	0.409	0	1	DCAF	in-vitro
CC(C)=CCC[C@H](C(=O)O)[C@@H]1CN(C[C@@H](O)CCO)C(=N)N1	2356403918	YBDFOLPJANBFKD-AVGNSLFASA-N	313.398	0.385	0	1	DCAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C=C[C@](C)(O)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]12	2356415337	HPDSXPOBOUWZIN-GAENFNLHSA-N	324.373	0.804	0	1	DCAF	
COc1cccc(C=C[C@H](O)[C@@H]2OC(=O)O[C@@H]2[C@H](C)O)c1CO	2356639465	RIMJYAIXPPJLSM-GGZSPTBLSA-N	324.329	0.846	0	1	DCAF	
COc1c(O)cc2c(c1O)C(=O)C[C@@H](C[C@H](C)O)OC(=O)C2	2356751521	OEGGHLYZTCPVMW-IONNQARKSA-N	310.302	0.918	0	1	DCAF	
CC(C)NC(=O)[C@@H]1O[C@H](CCN2CCOCC2)CC[C@H]1O	2356829389	IXZGMGGZGMIGOM-BFHYXJOUSA-N	300.399	0.142	0	1	DCAF	
CN(C)CCNC(=O)Cn1ncc2c(=O)oc3ccccc3c21	6770962	AIDZRBPWBJFEDR-UHFFFAOYSA-N	314.345	0.821	0	1	DCAF	
CC(C)(C)CC(=O)O[C@@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	26851284	NWZIMBCJMGLFCD-VECUTGAWSA-N	318.366	0.564	0	1	DCAF	
CC(=O)N[C@@H]1C(=O)N(CCN2CCOCC2)c2ccccc21	72136251	DFMVQXKYJIFTGB-HNNXBMFYSA-N	303.362	0.543	0	1	DCAF	
COCC(=O)N1CCC[C@](C)(C(=O)NCc2cnc(C)cn2)C1	1857589021	YTUARVUQALINIM-INIZCTEOSA-N	320.393	0.676	0	1	DCAF	
CN1CC[C@]23c4c5ccc(C(N)=O)c4O[C@H]2[C@H](O)C=C[C@H]3[C@H]1C5	36221068	IBOHPBGICFUISW-HWKJQJNLSA-N	312.369	0.591	0	1	DCAF	
COc1nc2ccc(Cl)cc2n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	49089992	YOEIUHOKZLEDCJ-KKOKHZNYSA-N	314.725	0.310	0	1	DCAF	
C/C=C(\C)C(=O)N1C[C@H](OCCCC)C[C@H]1C(=O)NCCO	82199149	FZTJXWHWKOPVNZ-KYYFYTAESA-N	312.410	0.847	0	1	DCAF	
CC(C)CNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C	618012503	MWKVWRZNCLHVHU-HUBLWGQQSA-N	304.394	0.967	0	1	DCAF	
CCOCN1C(=O)CC[C@H](N2C(=O)c3ccccc3C2=O)C1=O	26376416	GEVGLTOYDOXTTA-LBPRGKRZSA-N	316.313	0.794	0	1	DCAF	
O=C1COC2(CCN(C[C@@H](O)COc3ccccc3)CC2)CN1	27988502	CIAZVRWLWOJFGQ-CQSZACIVSA-N	320.389	0.407	0	1	DCAF	
CCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CC1CCCCC1	27993270	CIULMMPWCGRWGX-UHTWSYAYSA-N	300.399	0.713	0	1	DCAF	
COC(=O)c1ccnc2nc(-c3cc(S(N)(=O)=O)c[nH]3)[nH]c12	586929211	CMLDBLKVWBEQIF-UHFFFAOYSA-N	321.318	0.387	0	1	DCAF	
NC(=O)c1cccc(CCc2c(O)nc(O)nc2C(=O)O)c1	1772569837	LSZLJLXVJBFTJM-UHFFFAOYSA-N	303.274	0.470	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccncc2F)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1	2356295159	GCCRUFLDDRIIST-QMIVOQANSA-N	320.324	0.233	0	1	DCAF	
COC(=O)[C@@]1(O)C[C@@H](O)c2oc3cc(C)cc(O)c3c(=O)c21	2356582264	ZLYXANYRWIATMZ-ANRSDYALSA-N	306.270	0.605	0	1	DCAF	
O[C@](Cn1cncn1)(Cn1ccnn1)c1ccc(F)cc1F	9470583	ZYGXNJCVNMLSJR-ZDUSSCGKSA-N	306.276	0.736	0	1	DCAF	
CCCCCCc1nc(N)c2ncn([C@@H]3OC[C@@H](O)[C@H]3O)c2n1	82154938	IGCHDEZKHRYSEO-DDHOLCJHSA-N	321.381	0.782	0	1	DCAF	
O=C(O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC/C=C\c2ccc(O)cc2)C1	238768524	MJRRVXXKDXXMHS-ZFHRQQEKSA-N	324.329	0.122	0	1	DCAF	
O=C(C[C@H]1CC[C@@H]2NC[C@@H](O)COC[C@H]2O1)Nc1ccccc1	95884994	HNHNYLHUAPMXTJ-LVQVYYBASA-N	320.389	0.912	0	1	DCAF	
CN(C)C(=O)c1ccc2nc(CCS(=O)(=O)N(C)C)[nH]c2c1	586931635	HFARSLTWABYWHI-UHFFFAOYSA-N	324.406	0.699	0	1	DCAF	
COC(=O)c1ccc2nc(CCOCCOCCN)[nH]c2c1	587245623	BOJJQZHQYUSKQU-UHFFFAOYSA-N	307.350	0.884	0	1	DCAF	
C[C@H](C(=O)Nc1nncs1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	169294573	IEUCLRGZMXPIAP-SPFKKGSWSA-N	318.358	0.672	0	1	DCAF	
Nc1nc(Cl)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)S1	169301234	PHDLAANJDCSOQS-PBXRRBTRSA-N	301.759	0.419	0	1	DCAF	
C=c1c(O)c(O)c2/c(=C/OC(=O)/C(C)=C\C)[nH]ccc=2c1=O	169728262	BZGFFUNOBXSPMX-DAOKFOGXSA-N	301.298	0.169	0	1	DCAF	
Nc1nc(Cl)nc2c1ncn2CCCCOP(=O)(O)O	43018969	BBMPXKHVZRPOHD-UHFFFAOYSA-N	321.661	0.951	0	1	DCAF	
CC(=O)O[C@@H]1[C@@H]([C@@H](C)O)C(=O)N1C(=O)CCc1ccccc1	45258937	SXWHUHKELIRGEX-FUEDEBDSSA-N	305.330	0.874	0	1	DCAF	
CC(C)(C1=CN(CCS(=O)(=O)O)NN1)N(Cl)Cl	42921567	JPHYRAJBWBXJMO-UHFFFAOYSA-N	305.187	0.429	0	1	DCAF	
CCNc1nc(NC[C@H](O)CO)nc2cc(OC)c(OC)cc12	82137883	MKJPRFLMKQRSKC-VIFPVBQESA-N	322.365	0.844	0	1	DCAF	
C[C@H]1CNc2c(NCc3ccoc3)c(=O)n(CCN)c(=O)n21	82211118	OPXXBOZUXDXUBX-VIFPVBQESA-N	305.338	0.160	0	1	DCAF	
OC[C@H]1C[C@H](n2cnc3c(NC4CC4)ncnc32)C[C@H]1CO	299807526	NFLGIQTXCOLWOC-IAZYJMLFSA-N	303.366	0.953	0	1	DCAF	
CS(=O)(=O)N1CCO[C@H]2CN(Cc3ccncc3)C[C@@H]2C1	299843741	XJNHQWSZNYFKJN-KGLIPLIRSA-N	311.407	0.174	0	1	DCAF	
CC1=C[C@@]2(C(OCC(=O)O)=CO1)c1c(cnn1C)CCN2C	963953682	CFPWORDXJOKNEI-OAHLLOKOSA-N	305.334	0.980	0	1	DCAF	
CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(C)C)[C@@H](O)[C@H]2O1	2356289540	WYSZIVGYFGTNSP-OBORUHMCSA-N	300.399	0.187	0	1	DCAF	
O=C(CCN1C(=O)[C@@H]2[C@H]3C=C[C@@H](C3)[C@H]2C1=O)NC[C@@H]1CCCO1	102978497	MWEFAQMXOZMFMI-JQPXUNLUSA-N	318.373	0.479	0	3	DCAF	
COc1cc2c(cc1OC)-c1cc(NCCO)nc(=O)n1CC2	2152282	XGLCEFVSFBTQPQ-UHFFFAOYSA-N	317.345	0.888	0	1	DCAF	
CCN1CCN(C)C[C@@H](NC(=O)c2n[nH]c3ccccc23)C1	22928228	NACFTHCDWDMEDV-GFCCVEGCSA-N	301.394	0.929	0	1	DCAF	
CCn1c(=O)c2nc(C(=O)Nc3nn[nH]n3)cn2c2ccccc21	40465236	LWVCDRMGIVONDW-UHFFFAOYSA-N	324.304	0.435	0	1	DCAF	
CCOC(=O)c1nnn(CS(=O)(=O)c2ccc(N)cc2)c1C	45339699	YNSWRYQBBDWWPC-UHFFFAOYSA-N	324.362	0.777	0	1	DCAF	
O=C(O)[C@@H]1NC[C@H]2CCc3nc4nc(O)nc(O)c4cc3[C@H]21	587555013	LMMPOOHBPJEVFY-ZVCUKBJDSA-N	302.290	0.138	0	1	DCAF	
COC(=O)[C@@H]1C(=O)Cc2nc3nc(O)nc(O)c3cc2[C@@H]1C	587560186	XOEWZZIOUYORKT-RRAGMBSWSA-N	303.274	0.454	0	1	DCAF	
Cn1cc(-c2nn(C3CCN(C#N)CC3)c3ncnc(N)c23)cn1	1857651536	LLLQQMYNLKYJDG-UHFFFAOYSA-N	323.364	0.927	0	1	DCAF	
CCOC(=O)C[C@@]1(NC=O)C(=O)N(C(C)=O)c2ccccc21	1911572948	HWDRSZMQGBEBNO-HNNXBMFYSA-N	304.302	0.474	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2F)[C@H]2CO[C@@H](O2)[C@H]1n1cncn1	2356568170	GREHQNJLVXNWBD-QMIVOQANSA-N	320.324	0.233	0	1	DCAF	
CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](O)[C@@H]12	2356568273	JFNXUTBBANKVMU-QHLKRXENSA-N	323.389	0.378	0	1	DCAF	
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12	26155419	LSNNJFPAIWHDGA-TZMCWYRMSA-N	318.354	0.598	0	1	DCAF	
CC(C)C(=O)NCCNC[C@H](O)COc1cc(O)cc(O)c1	26961597	PQOTUJTVLACWIH-ZDUSSCGKSA-N	312.366	0.199	0	1	DCAF	
CCOC(=O)c1cccn1S(=O)(=O)c1ccc2c(c1)=NCN=2	299870062	LCVMOBUYWRWPLS-UHFFFAOYSA-N	319.342	0.112	0	1	DCAF	in-vivo
Cc1nc2[nH]c([C@H](O)[C@H](O)C(=O)O)nc2cc1Br	586887209	IFRWJEMFZREFII-RQJHMYQMSA-N	316.111	0.508	0	1	DCAF	
NCCC[C@H](N/C=C1/N=C(c2ccccc2)OC1=O)C(=O)O	33938089	DXTDOGUTFNKCRO-UTEVDWOZSA-N	303.318	0.613	0	1	DCAF	
O=C(NCC(=O)N1CCNCC1)c1coc(-c2cccs2)n1	82084885	QSSIQRBWKMLBLW-UHFFFAOYSA-N	320.374	0.565	0	1	DCAF	
O=c1c2cc(-n3cnnc3)c(C(F)(F)F)cc2nc(O)n1O	84759465	NEBXFVDNEGQGOR-UHFFFAOYSA-N	313.195	0.939	0	1	DCAF	
O=C1CC[C@H](Cc2cc(O)c(OS(=O)(=O)O)c(O)c2)O1	95626094	NPIMUIQBYBJSBB-SSDOTTSWSA-N	304.276	0.528	0	1	DCAF	in-man
C[C@@H]1[C@H](C(=O)N(C)C)S[C@@H]2N[C@@H](c3ccccn3)NC(=O)[C@H]21	618012882	BUGLYVBWBQCWKS-OOQSSMQOSA-N	320.418	0.582	0	1	DCAF	
O=C(O)c1cccc2c1CCN[C@@]21CC[C@@H]2[C@H](C(=O)O)NC[C@@H]21	963124929	RGNJYOUMHRZQJT-DPYKFYPSSA-N	316.357	0.808	0	1	DCAF	
O=C(O)C(=CCCCCOP(=O)(O)O)CP(=O)(O)O	1857621814	JEBDXCNCPQTINO-UHFFFAOYSA-N	318.155	0.455	0	1	DCAF	
C[C@H]1CCC(=O)[C@H](O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1	13412736	PCSBVPMYIHSHPB-QPUJVOFHSA-N	322.313	0.869	0	1	DCAF	biogenic
CCOC(=O)[C@H](O)[C@@](O)(Cc1ccc(O)cc1)C(=O)OCC	2356595156	VBPRVWNSRVAPTI-WFASDCNBSA-N	312.318	0.153	0	1	DCAF	
COC(=O)[C@@H](NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)c1ccccc1	96902542	FPLZUDXEDFSXOE-GAFUQQFSSA-N	308.334	0.250	0	1	DCAF	
Nc1ccc(-c2ccc3nc([C@H](O)[C@@H](O)CO)[nH]c3c2)cc1N	586889345	KRRMIJKQMIEDPS-LSDHHAIUSA-N	314.345	0.781	0	1	DCAF	
COC(=O)NC(=O)C[C@H]1C(=O)N(C)C(=O)c2ccc(OC)cc21	13601366	XOIQQUVGMFYPSK-LLVKDONJSA-N	320.301	0.664	0	1	DCAF	
CC(C)O[P@](=O)(O)COCCn1cnc2c(N)ncnc21	5835367	DYKCTINXPZMOEN-UHFFFAOYSA-N	315.270	0.993	0	1	DCAF	
CC(=O)C[C@H]1[C@@H](OC2CCCCC2)O[C@H](CO)[C@@H](O)[C@@H]1O	49071530	OIWOHXUFYAMPDJ-RYPNDVFKSA-N	302.367	0.370	0	1	DCAF	
CC(C)c1nnc(N2C[C@H](CO)[C@H](CN(C)CCO)C2)s1	91738270	WCIQOVSDGMSJNL-VXGBXAGGSA-N	314.455	0.630	0	1	DCAF	
CO[C@@H]1O[C@@H](COCc2ccccc2)[C@H](N(C)C(C)=O)[C@H]1O	238733138	BBMCUFUDCJRYOK-CAOSSQGBSA-N	309.362	0.782	0	1	DCAF	
CNS(=O)(=O)c1cccc(Nc2ncnc3c2CC(=O)N3)c1	473120636	OXYDWXPXCUXJQZ-UHFFFAOYSA-N	319.346	0.623	0	1	DCAF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2cncnc2[nH]1	586946404	XBHRBECNMWZQKP-UHFFFAOYSA-N	307.335	0.971	0	1	DCAF	
O=C(C1CC1)N1CCN2C(=O)N(Cc3ccccn3)C[C@@H]2C1	2356287354	HNNVVKHUVBAWNE-AWEZNQCLSA-N	300.362	0.940	0	1	DCAF	
C[C@@]12C[C@@]34C[C@@]5(O[C@@]3(O1)[C@@]1(O)CO[C@@H](C1)C4=O)[C@H]2CC[C@]5(C)O	2356326665	YAHTYSQPIJMYGU-ASZSYBORSA-N	322.357	0.285	0	1	DCAF	
O=C(OCC1=C[C@H](O)[C@@H]2C=CO[C@H](O)[C@H]12)c1ccc(O)cc1	2356347894	QMHVGYQLMPZGGP-AYDFFVQHSA-N	304.298	0.945	0	1	DCAF	
CCn1nc(-c2ccc(C)s2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2	101274726	TZQKVBGHIPGWQO-UHFFFAOYSA-N	319.346	0.132	0	1	DCAF	
NCC(=O)N[C@H](Cc1ccccc1)[P@](=O)(O)CCC(=O)O	26834672	NEZKHPMODGRMDG-LBPRGKRZSA-N	314.278	0.375	0	1	DCAF	
CC(C)=CCC[C@@H](C)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356392389	BGAILLKFXBSPRD-RDGWLKQMSA-N	318.410	0.576	0	1	DCAF	
CCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1c1ccc(OC)c(O)c1	40874462	KJGUDJXMEMZRIH-RAEVTNRLSA-N	311.378	0.640	0	1	DCAF	
O=C(O)CNC(=O)CN(c1nc(Cl)nc2[nH]cnc12)C1CC1	45354312	CFHHPLMVLWHUGE-UHFFFAOYSA-N	324.728	0.176	0	1	DCAF	
COC(=O)C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2)[C@@H](CO)O1	95675460	GVTOYTHYWUUIIC-BFHYXJOUSA-N	305.330	0.664	0	1	DCAF	
C=C(NC(C)=O)c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587202220	BCQGRUDGZVIODL-UHFFFAOYSA-N	308.363	0.920	0	1	DCAF	
CNS(=O)(=O)c1cc(-c2nc3c(OC)cncc3[nH]2)n(C)c1	586947090	KFWXRADJOCUEAO-UHFFFAOYSA-N	321.362	0.880	0	1	DCAF	
NC(=O)NCCC[C@H](N)c1nc2cc(C(=O)O)c(F)cc2[nH]1	587259744	MBRLOZNMJMWQHD-QMMMGPOBSA-N	309.301	0.849	0	1	DCAF	
COCCN1CC[C@@]2(C1)N[C@H](C(=O)O)Cc1ccc(O)c(C)c12	963506187	FWPCOUVALNPFDP-GUYCJALGSA-N	320.389	0.847	0	1	DCAF	
Cc1oc2ccc(S(=O)(=O)Nc3nnn[nH]3)cc2c(=O)c1C	169318374	FBFOJYDKDOQAKQ-UHFFFAOYSA-N	321.318	0.724	0	1	DCAF	
C[C@H](CCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@@H](O)C[C@@H]1O	2356345644	WNUSOZJRAZSLBP-ITTXBHIMSA-N	320.382	0.644	0	1	DCAF	
CC(C)CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2cc(Cl)cn2)[C@H]1O	2356294809	DTYDRJMQLRNWJP-BNDIWNMDSA-N	301.774	0.808	0	1	DCAF	
Cn1ccnc1CN1CCN2C(=O)N(C3CCOCC3)C[C@@H]2C1	2356651656	VMPNUKQWWXLIPV-AWEZNQCLSA-N	319.409	0.521	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2ccccc2F)[C@H]1O)C1CC1	2356755390	HLKZOSXANHRZKJ-SOUVJXGZSA-N	308.353	0.570	0	1	DCAF	
O=C(CO[C@H]1CCCNC1)Cn1cnc2ccccc2c1=O	36473670	PDKHWPVKFYXGDF-ZDUSSCGKSA-N	301.346	0.734	0	1	DCAF	
O=C(CC[C@H](CC(=O)C(=O)O)C(=O)O)NOCc1ccccc1	95593891	NBXOUCOLSDEMQP-LLVKDONJSA-N	323.301	0.759	0	1	DCAF	
O=C1Nc2ccccc2[C@]1(O)Cc1ccc2c(O)nc(O)nc2n1	587555021	LMUXJDNNGWJUFC-MRXNPFEDSA-N	324.296	0.818	0	1	DCAF	
N[C@H](C(=O)N1CC[C@@H]2C[C@@H]21)C12CC3C[C@@](O)(C1)C[C@@](O)(C3)C2	101100481	MPRWNSJLOIWVKN-JZIZRUCRSA-N	306.406	0.381	0	1	DCAF	
COC(=O)/C=C/c1c2n(c3ccccc13)C[C@H](O)CNC2=O	169352575	BYBITMRRTXRVPG-VQCYPWCPSA-N	300.314	0.932	0	1	DCAF	
COc1cc2c(OC[C@@H]3CCC(=O)N3)nccc2cc1C(N)=O	584639729	DKOZNISSKWTTSU-JTQLQIEISA-N	315.329	1.000	0	1	DCAF	
Nc1ncnc2[nH]c(-c3cnc4ncnn4c3C(F)F)nc12	587128468	NRJNFGNIQVXKII-UHFFFAOYSA-N	303.236	0.977	0	1	DCAF	
CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@@H](O)[C@H](O)CCN21	2356335410	ZKDRGUVGLKBOFL-IFTGGNMHSA-N	309.406	0.189	0	1	DCAF	
Cn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccc(Cl)cc21	8577928	ZMKPFDKVEUFETA-UHFFFAOYSA-N	305.681	0.642	0	3	DCAF	
O=C(CN1CCOCC1)N1[C@@H]2CNc3ccccc3[C@@H]2[C@@H]1CO	95894785	GVKYFIVCVCOVFC-VYDXJSESSA-N	317.389	0.100	0	1	DCAF	
O=C(O)[C@H]1[C@H](c2nc3cnc(C(F)(F)F)[nH]c-3n2)[C@H]1C(=O)O	587970976	PTTAHBVJVJHLJL-ZGQXEFDQSA-N	316.195	0.822	0	1	DCAF	
O=C(c1c(O)cc(O)cc1O)[C@@H](O)[C@@H](O)c1ccc(O)cc1	13396815	GELJVDAWQMZPLI-ZFWWWQNUSA-N	306.270	0.786	0	1	DCAF	biogenic
Cc1cccc(OCc2nc(N3CCN(C)CC3)[nH]c(=N)n2)c1	1857588625	FGOIXPDJFSFBTI-UHFFFAOYSA-N	314.393	0.923	0	1	DCAF	
Cc1cn(COCCOC(=O)c2ccccc2)c(=O)[nH]c1=O	26021058	BVILVUXOHRXCCK-UHFFFAOYSA-N	304.302	0.676	0	1	DCAF	
CN(C)CCNc1n[n+](=O)c2ccc(OCC3CC3)cc2n1O	28867293	GAYLENFEGNMWAK-UHFFFAOYSA-N	320.373	0.950	0	1	DCAF	
CN(CC(N)=O)C(=O)c1coc(-c2ccc3c(c2)OCO3)n1	82085701	LUUNVOKCTPWPDJ-UHFFFAOYSA-N	303.274	0.628	0	1	DCAF	
CNCC(=O)Nc1cccc(-c2cnc(NCCO)nc2)c1	299849380	AVNPZLWNLTXSAE-UHFFFAOYSA-N	301.350	0.706	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2ccc(OC(F)(F)F)cc2[nH]1	586888475	KOBXBFBUPWVSHH-JGVFFNPUSA-N	306.196	0.940	0	1	DCAF	
N[C@@H](CP(=O)(O)O)c1nc2ccnc(Br)c2[nH]1	586923002	OXRWDBFEBMZMDG-BYPYZUCNSA-N	321.071	0.898	0	1	DCAF	
Cn1ccnc1CN1C(=O)CO[C@@H]2CN(C3CCOCC3)C[C@@H]21	2356374908	JYNKHXJUDKFQRE-UONOGXRCSA-N	320.393	0.011	0	1	DCAF	
O=C1O[C@@H]2[C@H]3NC(=S)N(CC4CCCCC4)[C@@H]3[C@@H]1C[C@H]2O	2356824688	GXKRJTNZIDTOBV-OFTGVCEQSA-N	310.419	0.800	0	1	DCAF	
O=C(C1=NO[C@@]2(C1)C(=O)Nc1ccccc12)N1CCOCC1	95566926	BDKKBODXBFJMJA-OAHLLOKOSA-N	301.302	0.469	0	3	DCAF	
CN(C)CCNC(=O)CN1N=C(c2ccccc2)CCC1=O	219598	QADVSTHOIIGZAY-UHFFFAOYSA-N	302.378	0.691	0	1	DCAF	
COc1c2c(cc3c1OCO3)[C@@]13CCN(C2)[C@@H]1C[C@@H](O)C[C@H]3O	5519019	KCNHESDRNJNLEV-PGCOIXJOSA-N	319.357	0.765	0	1	DCAF	biogenic
O=P(O)(O)C(NCCc1ccc(O)cc1)P(=O)(O)O	6535551	SQDIFGUZSZTPCW-UHFFFAOYSA-N	311.167	0.163	0	1	DCAF	
C/C(=C\C=C/[C@@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O	7998855	VZFRNCSOCOPNDB-KSZYMZAGSA-N	311.334	0.973	0	1	DCAF	endogenous,in-man
CCOC(=O)[C@H](C)NC(=O)[C@H](O)[C@H](N)CC1CCCCC1	27993277	CIULMMPWCGRWGX-CYZMBNFOSA-N	300.399	0.713	0	1	DCAF	
CO[C@@H]1C[C@]23C4=CC(=O)OC[C@H]4CCN2C(=O)C=C3[C@@H]2O[C@@H]21	238735966	QEDLEYQMENOZDO-YDJYNKLNSA-N	303.314	0.183	0	1	DCAF	
O=C(O)COCc1nc2ccc(CN3CCOCC3)cc2[nH]1	587563234	AYEPCCQSMBXRTA-UHFFFAOYSA-N	305.334	0.996	0	1	DCAF	
CCOC(=O)C(C)=C1C(=O)O[C@]2(C)[C@@H]3C[C@@H]3[C@](C)(CO)[C@@H]2[C@@H]1O	2356491168	DJDKZANFSFUDRP-PHBVGGQUSA-N	324.373	0.807	0	1	DCAF	
CC(C)C[C@H]1NC(=O)[C@H](Cc2ccc3c(c2)OCO3)NC1=O	2356713583	MQZBOPQIPCOUQH-NEPJUHHUSA-N	304.346	0.987	0	1	DCAF	
O=c1c([C@]2(O)CC[C@@H](O)[C@@H](O)C2)coc2cc(O)cc(O)c12	2356717261	LYKJAYDNDPZVTH-VPJDZLOFSA-N	308.286	0.298	0	1	DCAF	
CO[C@]12C[C@H](C)[C@]3(O)C(=CC1=C(C)C(=O)O2)[C@](C)(O)C[C@@H]3O	2356834613	KDBZVZTXBQKLBP-IGCQYLLBSA-N	310.346	0.415	0	1	DCAF	
CCCCCCc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O	1612962	DZGIFYLUHQAETO-YNEHKIRRSA-N	312.366	0.300	0	1	DCAF	
O=C(NCCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)N1CCCCC1	3905693	RDMAQNZCDUKLGY-KPWCQOOUSA-N	317.389	0.989	0	1	DCAF	
CNC(=O)C(C)(C)N1CCC[C@H]1C(=O)N1CCC[C@H]1COC	2356290230	MGRRBGJESUYXDM-STQMWFEESA-N	311.426	0.613	0	1	DCAF	
CN1CCCN(Cc2nc3cccc4c(=O)[nH][nH]c(n2)c34)CC1	59277241	DLNYDTVESZUAMA-UHFFFAOYSA-N	312.377	0.937	0	1	DCAF	
COC(=O)C[C@H]1NN=C2N(CCN2c2cccc(Cl)c2)C1=O	28869668	CIPWCKVTFXLNPA-LLVKDONJSA-N	322.752	0.795	0	1	DCAF	
N[C@@H](CC[P@](=O)(O)[C@@H](N)c1cccc([N+](=O)[O-])c1)C(=O)O	113682797	HICWROXXJFGAGC-VHSXEESVSA-N	317.238	0.625	0	1	DCAF	
Cc1cc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@H]5C[C@H]54)[C@H]3C2=O)[nH]n1	299807183	HLZWMZMNUGNHBB-FZJAVDDGSA-N	312.329	0.416	0	1	DCAF	
O=C1Nc2ccccc2[C@@]1(O)Cc1ccc2c(O)nc(O)nc2n1	587555015	LMUXJDNNGWJUFC-INIZCTEOSA-N	324.296	0.818	0	1	DCAF	
NS(=O)(=O)c1ccc(NCN=c2[nH]nc(S)s2)cc1	1857754777	JXGJPQXXSYTDFT-UHFFFAOYSA-N	317.421	0.378	0	1	DCAF	
CC(C)(N)C(=O)N1Cc2n[nH]c(=O)c3cccc4[nH]c(c2c43)C1	150198804	MWIUPFYRAAIUMB-UHFFFAOYSA-N	311.345	0.984	0	1	DCAF	
C[C@@](O)(CO)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1	13360000	LQPXBFCRRISWAQ-SWLSCSKDSA-N	308.286	0.038	0	1	DCAF	biogenic
C[C@@H](N)[C@H](NC(=O)c1ccc(OC(C)(C)C)cc1)C(=O)NO	222335438	BUPYKKSBGNHXMV-SKDRFNHKSA-N	309.366	0.815	0	1	DCAF	
NS(=O)(=O)Oc1ccc(NC(=O)NCc2ccccn2)cc1	84669217	MLNGSBPCBLCDLK-UHFFFAOYSA-N	322.346	0.986	0	1	DCAF	
CN1CCN(C(=O)C2=NO[C@@]3(C2)C(=O)Nc2ccccc23)CC1	95570827	DFBXPIDFXALZJA-MRXNPFEDSA-N	314.345	0.384	0	3	DCAF	
CN(C)CCN1C[C@H]2CN(C(=O)c3ccsc3)C[C@@H]2C1=O	299842597	URDVRDCUPHQOEJ-STQMWFEESA-N	307.419	0.840	0	1	DCAF	
CC1=C(c2ccc3nc(COCCN)[nH]c3c2)NNC(=O)C1	587246304	OYPOPPSWRCULRF-UHFFFAOYSA-N	301.350	0.794	0	1	DCAF	
COc1ccc([C@H](O)c2cn(CCCO)nn2)c(OC)c1OC	1772571560	VCIKVQWNNLEYHW-ZDUSSCGKSA-N	323.349	0.768	0	1	DCAF	
CCNc1nc(Cl)nc2c1ncn2[C@@]12C[C@H](O)[C@H](O)[C@@H]1C2	1772655634	UYQIVPRVEBHZPH-FWAJVQJESA-N	309.757	0.752	0	1	DCAF	
COC(=O)c1cc[n+]([O-])c(-c2cc(C(=O)OC)cc[n+]2[O-])c1	238809632	YGRRVUSQZBFWSX-UHFFFAOYSA-N	304.258	0.194	0	1	DCAF	
Cc1c(Cc2ccccc2)n(COCCCO)c(=O)[nH]c1=O	1653641	CUKYRFFQVQQAGC-UHFFFAOYSA-N	304.346	0.792	0	1	DCAF	
CN1[C@H]2C[C@H](O)[C@H]1C[C@H](OC(=O)[C@H](CO)c1ccccc1)C2	100859649	WTQYWNWRJNXDEG-QCODTGAPSA-N	305.374	0.902	0	1	DCAF	
COC(=O)[C@]1(O)c2c(oc3cccc(O)c3c2=O)C=C(C)[C@@H]1O	2356835704	KUJBLJJMQFYQIR-HOCLYGCPSA-N	318.281	0.637	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@@](C)(CC(=O)NCC(=O)O)O2	587387078	MLZQFVFXEVJNHX-HNNXBMFYSA-N	306.318	0.892	0	1	DCAF	
COC(=O)CNC(=O)Cn1ncc2c(=O)oc3ccccc3c21	429327	ZDCBIRHNYVIPOA-UHFFFAOYSA-N	315.285	0.432	0	1	DCAF	
COc1cc2c(cc1O)[C@@H]1[C@H](O)[C@H](CO)C=C3CCN(C2)[C@H]31	2356347960	TZJUAPRPYXCUDU-IAOMBJDPSA-N	303.358	0.982	0	1	DCAF	
CCCCO[C@H]1C[C@H](C(=O)NCCO)N(C(=O)c2ccco2)C1	2492935	YSEHXWRCIWMFPI-QWHCGFSZSA-N	324.377	0.788	0	1	DCAF	
CCCS(=O)(=O)N1CCC[C@H](C(=O)NC[C@@H]2CCCO2)C1	4110446	WUQSITXJGKXGFU-STQMWFEESA-N	318.439	0.733	0	3	DCAF	
Cn1cnc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21	115266383	OGLQNIWTBCUNNG-UHFFFAOYSA-N	312.337	0.239	0	1	DCAF	
CN(C)c1ccc(C(O)(P(=O)(O)O)P(=O)(O)O)cc1	27707321	HFICPJYNTPTHQB-UHFFFAOYSA-N	311.167	0.211	0	1	DCAF	
O=C(O)C1=CS[C@@H]2/C(=C/c3cn4c(n3)CNCC4)C(=O)N12	34093360	SZEAVITUDYBJGA-STWLFGJUSA-N	304.331	0.211	0	1	DCAF	
COC(=O)[C@@H](C)Nc1nc(N2CCC(C(N)=O)CC2)ncc1C	82203953	ILIQMMHIEDQKMQ-SNVBAGLBSA-N	321.381	0.460	0	1	DCAF	
CC(=O)Nc1c2n(c(=O)n(Cc3ccncc3)c1=O)[C@@H](C)CN2	82212500	KNSOSXSMHWRQJP-VIFPVBQESA-N	315.333	0.398	0	1	DCAF	
CCCCC[S@](=O)CC(P(=O)(O)O)P(=O)(O)O	95583011	QLKKAHMPXXNXEX-QGZVFWFLSA-N	308.229	0.607	0	1	DCAF	
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCC2)[C@@H](CO)O1)NC1CCC1	95903591	XFXJILUOKJEPJR-RBSFLKMASA-N	324.421	0.870	0	1	DCAF	
O=C(O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2)[C@H](CO)O1	95675910	IZNXMLLZVKASMZ-AVGNSLFASA-N	306.318	0.967	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2cc(-n3cccn3)c(F)cc2[nH]1	586885829	DJOCEKLZCQYWIX-QWRGUYRKSA-N	306.253	0.367	0	1	DCAF	
N[C@H]1C[C@@H](N)[C@@H](C(=O)Nc2ccc(-c3cnco3)cc2)C[C@@H]1O	27073181	HLUZSKIIXGWMFC-CRWXNKLISA-N	316.361	0.706	0	1	DCAF	
N[C@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O	28098444	WMIPGJFVJAHLCT-KGLIPLIRSA-N	318.373	0.981	0	1	DCAF	
C[C@H]1[C@H](NC(=O)Cc2ccccc2)C(=O)N1SCC(=O)O	27562152	FMTMYNORTJZRMR-ZANVPECISA-N	308.359	0.677	0	1	DCAF	
O[C@H]1[C@H](O)CO[C@@H](Oc2ccc3ccc(S)cc3c2)[C@@H]1O	28825526	KRJWUEUPHOYAGT-BARDWOONSA-N	308.355	0.946	0	1	DCAF	
CC(=O)NC=CSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1	2356538772	PRPNUZWHFGSGRV-GTNGPMTGSA-N	312.347	0.235	0	1	DCAF	
CCC=CCC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	2356643365	QRLCJUNAKLMRGP-JFGNBEQYSA-N	312.391	0.974	0	1	DCAF	
COC(=O)C=CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC	2356809306	APPWQVVLKYFIKR-LBPRGKRZSA-N	307.302	0.322	0	1	DCAF	
NCc1cn(C[C@H]2C[C@H]3CCN2C[C@H]3C(=O)N2CCCC2)nn1	2356844686	NYBLDQZJUVWZBF-BPLDGKMQSA-N	318.425	0.070	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2ccc(OC(F)(F)F)cc2[nH]1	586888478	KOBXBFBUPWVSHH-YUMQZZPRSA-N	306.196	0.940	0	1	DCAF	
CON(C)C(=O)CC[C@]1(C)N[C@@H](C(=O)O)Cc2c1nn(C)c2C	962718809	WNPLCGLYIYWMFR-ABAIWWIYSA-N	324.381	0.343	0	1	DCAF	
C=c1nns/c1=c1\[nH][nH]c(=O)\c1=C/c1c[nH]c2ccccc12	169719832	JCJFXOQYUCOCOW-ZFFKRTDNSA-N	309.354	0.562	0	1	DCAF	
CCCCn1nc(-c2ncc[nH]2)nc2c(=O)n(C)c(=O)nc1-2	101274715	QLOFRZSKJFSZHA-UHFFFAOYSA-N	301.310	0.027	0	1	DCAF	
CC[C@H](O[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356534950	UKJVKWLSTKFOIF-CSWWBCRBSA-N	312.318	0.047	0	1	DCAF	
CCC(CC)CNc1c2n(c(=O)n(CCOC)c1=O)CCN2	82204613	XQDQJHUXRWKYAN-UHFFFAOYSA-N	310.398	0.930	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@](C)(CC(=O)NCC(=O)O)O2	587387079	MLZQFVFXEVJNHX-OAHLLOKOSA-N	306.318	0.892	0	1	DCAF	
COc1cc2c(cc1Cl)[C@@]1(NC(=O)NC1=O)N(C)C(=O)N2	13456002	SBSBAKWTLBRYJT-GFCCVEGCSA-N	310.697	0.818	0	1	DCAF	
O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccc(O)c2)B(O)O1	204639295	DTBAKOVHMOOCNN-RYUDHWBXSA-N	307.111	0.093	0	1	DCAF	
CCC[C@@H](C(=O)NC[C@@H]1N=Cc2cncnc21)N1CCC1=O	49933374	LDYXKKICIVVMBW-RYUDHWBXSA-N	301.350	0.467	0	1	DCAF	
O=C(O)/C(=C\P(=O)(O)O)CCCCCOP(=O)(O)O	72988211	BIOCKRFTMXBNRS-SREVYHEPSA-N	318.155	0.802	0	1	DCAF	
COCCC(=O)N1C[C@H]2CN(Cc3cccc(C)n3)C(=O)[C@@H]2C1	299843801	YKXBEKRNLSMCIA-DZGCQCFKSA-N	317.389	0.843	0	1	DCAF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2c[nH]c(=N)[nH]c-2n1	586946386	WPHLXKBYOCUZCV-UHFFFAOYSA-N	322.350	0.335	0	1	DCAF	
COc1ccc(CCC(=O)O)c(O)c1[C@H](O)[C@@H](O)C(C)(C)O	2356338072	LXCPDWSODBKIRI-UONOGXRCSA-N	314.334	0.583	0	1	DCAF	
CC(C=C[C@@]1(O)C(C)(C)[C@H](O)[C@@H](O)C[C@@]1(C)O)=CC(=O)O	2356408766	OKHIJPOHAWSCLW-QMGNLALYSA-N	300.351	0.207	0	1	DCAF	
O=C1CCC(c2ccc(NC(=O)CN3CCOCC3)cc2)=NN1	27888355	AHTGRHVPTIWMOM-UHFFFAOYSA-N	316.361	0.571	0	1	DCAF	
COc1ccc([C@@H]2C[C@H](O)[C@H](O)[C@H]2NC(=O)c2ccno2)cc1	2356310714	DSRDKLBXSSCROQ-JURCDPSOSA-N	318.329	0.691	0	1	DCAF	
COC(=O)[C@]1(O)c2c(oc3cccc(O)c3c2=O)CC[C@H]1OC	2356747347	LKRMQFHRUZXDLB-BDJLRTHQSA-N	320.297	0.820	0	1	DCAF	
N[C@@H](CC[P@@](=O)(O)[C@@H](O)c1ccc([N+](=O)[O-])o1)C(=O)O	34962088	NZIOSFAHAYLFRF-SSDLBLMSSA-N	308.183	0.251	0	1	DCAF	
CCC(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1	45365811	PJYGFNKKYSSLPL-ZDUSSCGKSA-N	302.378	0.988	0	1	DCAF	
NS(=O)(=O)c1c[nH]c(-c2nc3cc4[nH]c(O)nc4cc3[nH]2)c1	586930672	VKCIBOBTRSKQLS-UHFFFAOYSA-N	318.318	0.787	0	1	DCAF	
NCCOCCOCCc1nc2cc3c(cc2[nH]1)NC(=O)CC3	587245861	FPZMECYGGSSRFX-UHFFFAOYSA-N	318.377	0.982	0	1	DCAF	
CNC[C@H](O)COc1ccc(S(=O)(=O)NC(C)C)cc1	1857536421	PGCNVKQVYOVMQG-NSHDSACASA-N	302.396	0.332	0	1	DCAF	
N=c1nc(O)c2ncn(CCCSCP(=O)(O)O)c2[nH]1	1857597828	CBIWJUXSISMYDP-UHFFFAOYSA-N	319.283	0.203	0	1	DCAF	
N[C@@H](Cc1c(SC[C@H](N)C(=O)O)[nH]c2ccccc12)C(=O)O	6117583	MGVCAXMLCYZGFI-UWVGGRQHSA-N	323.374	0.626	0	1	DCAF	biogenic
CC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	13536975	OBNGSAHGLGCZEX-GHMZBOCLSA-N	301.387	0.479	0	1	DCAF	
O=C(O[C@@H]1C=C(CO)[C@@]2(CO)OCC[C@@H]12)c1ccc(O)cc1	14685367	CTGYLQZOUPENGN-SQWLQELKSA-N	306.314	0.618	0	1	DCAF	biogenic
COc1cc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)nc(OC)n1	18113320	DRMDYCQRKOJDGU-VVJJBPBLSA-N	301.302	0.805	0	1	DCAF	
CS[C@H]1CCS[C@H]2C1=C(C(=O)O)N1C(=O)[C@H]([C@@H](C)O)[C@@H]21	26176982	LSMGPJZNSNPIOC-HYVHXENYSA-N	315.416	0.784	0	1	DCAF	
COc1cc(Cc2c[n+](C)c(N)nc2N)cc(OC)c1OC	27306776	KYEWGTGCUPVNPB-UHFFFAOYSA-O	305.358	0.687	0	1	DCAF	
Cc1c(-c2ccccc2)nnn1CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	28704818	NHLLNRIBZYPEHA-LQKXBSAESA-N	319.361	0.125	0	1	DCAF	
O=c1ccn(-c2cc3c(=O)n(O)c(=O)[nH]c3cc2Cl)cc1	34633885	FWTCNGYPWFXKSV-UHFFFAOYSA-N	305.677	0.731	0	1	DCAF	
OC[C@@H]1[C@@H]2CO[C@H]3[C@H]2O[C@H]1[C@@H]3n1cnc2c(Cl)ncnc21	253633100	DKBUEWAGGHLTBQ-IJJKNCCESA-N	308.725	0.425	0	1	DCAF	
O=C(O)[C@@H]1[C@@H](C(=O)O)[C@H]2C[C@H]1c1cc3c(O)nc(O)nc3nc12	587560724	JIEOAKWAIZPYFY-ZFCOLZIQSA-N	317.257	0.422	0	1	DCAF	
CC(C=C[C@@]1(O)C(C)(C)[C@@H](O)[C@H](O)C[C@@]1(C)O)=CC(=O)O	2356408763	OKHIJPOHAWSCLW-DZGBDDFRSA-N	300.351	0.207	0	1	DCAF	
CC[C@@H](C)[C@H]1C(C)=c2cc(O)c(C(=O)O)c(O)c2=CN1CCO	2356822101	FSKQIDHSJIGEBM-PSLIRLAXSA-N	321.373	0.427	0	1	DCAF	
Cc1ccc(Sc2nnc3c(=O)n(C)c(=O)n(C)c3n2)cc1	6812354	PGCZEGJDZHWTDM-UHFFFAOYSA-N	315.358	0.882	0	1	DCAF	
CC(C=C[C@]1(O)C(C)(C)C[C@@H](O)C[C@@]1(O)CO)=CC(=O)O	2356561616	CGDAKDYGZJSYEM-DFBGVHRSSA-N	300.351	0.209	0	1	DCAF	
C=C1O[C@]2(C=C[C@@H]3[C@H](C(=O)OC)[C@H](O)OC[C@@H]32)C=C1[C@H](C)O	2356724844	ASFQTSHWRYZYNZ-GANHZCASSA-N	308.330	0.516	0	1	DCAF	
CCOCCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1	49784519	PVECVASFSXVIEB-UHFFFAOYSA-N	314.319	0.556	0	1	DCAF	
CN(C)CCOc1ccc2nc(C[C@H](O)CC(=O)O)[nH]c2c1	586893707	ZCEICYGUSFANHA-JTQLQIEISA-N	307.350	0.881	0	1	DCAF	
Cc1cc2c(cc1O)[C@@]1(CC(=O)NC[C@@H]1C)N[C@H](C(=O)O)C2	963509399	MWKKDWMMFXDXFX-HCYDYPBKSA-N	304.346	0.651	0	1	DCAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1NCc1ccco1	17139448	FZTARJXJVPMLQB-YNEHKIRRSA-N	321.333	0.398	0	1	DCAF	
O=C(O)CC[C@@H](C[PH](O)(O)C(=O)c1ccncc1)C(=O)O	169717117	FGVMPKCUNPTCTC-VIFPVBQESA-N	317.234	0.352	0	1	DCAF	
CC(C)Nc1nc(N)nc2c1ncn2[C@@H]1C[C@@H](O)[C@@H](CO)S1	27620641	ZGFIJNDJAMIYRB-HLTSFMKQSA-N	324.410	0.586	0	1	DCAF	
Nc1ccn(C/C=C\CNC(=O)c2ccc(F)cc2)c(=O)n1	58575948	ZGUVGSUTUIPMCJ-UPHRSURJSA-N	302.309	0.951	0	1	DCAF	
O=C(O)[C@@H](CCCCCOP(=O)(O)O)OP(=O)(O)O	64746553	OZYHUBGACYJJJF-ZCFIWIBFSA-N	322.143	0.219	0	1	DCAF	in-vitro
CCCCC[C@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	169323040	RQXVDTBLXMCDFU-WSKFYRRCSA-N	309.366	0.442	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2c(F)cnc(Br)c2[nH]1	586894165	YJRMQPZNNBHGAX-WDSKDSINSA-N	320.074	0.338	0	1	DCAF	
COC(=O)c1ccc2nc(C3=C(N)C(C)(C)OC3=O)[nH]c2n1	587255820	YCOGWTYXZRNBEV-UHFFFAOYSA-N	302.290	0.750	0	1	DCAF	
N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C(F)F)cc1	1772644627	WYJWHRDWGBTDKM-NSHDSACASA-N	324.331	0.843	0	1	DCAF	
O=S(=O)(NC[C@H]1CCCO1)c1cnc2ccc(Cl)nn12	1857640502	CXJDCLLZXBWHEI-MRVPVSSYSA-N	316.770	0.840	0	1	DCAF	
Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2ccnc2)[C@H]1O	2356657041	SCTOARNPLMCIHW-ZSAUSMIDSA-N	320.349	0.303	0	1	DCAF	
C=C1O[C@]23C=C[C@@H]4[C@H](C(=O)OC)[C@H](O)O[C@H](OC2=C1[C@H](C)O)[C@@H]43	2356726353	YMKXORWCVJTAMW-HPRPPPFBSA-N	322.313	0.200	0	1	DCAF	
COCCOCCOCC(=O)NCc1ccc(O)c(OC)c1	13832535	DYNJYCGMRSGKCS-UHFFFAOYSA-N	313.350	0.697	0	1	DCAF	
CC(C)=CCC[C@H](C)CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15120817	BGAILLKFXBSPRD-UGYDUONOSA-N	318.410	0.576	0	1	DCAF	endogenous,in-man
COC(=O)CCCN1C=C(C(=O)OC)[C@H]2CC=C(CO)[C@@H]2C1=O	15253210	KVMRRASZAWOPTJ-RISCZKNCSA-N	323.345	0.394	0	1	DCAF	biogenic
Cn1cc([C@@H](O)[C@H]2C(=O)N3C(C(=O)O)=C(C(C)(C)C)O[C@H]23)nn1	26287952	SSWFAXDWVYORQF-LPBBDHJYSA-N	322.321	0.006	0	1	DCAF	
Cc1cn([C@H]2C[C@H](O)[C@@H](OCc3ccccc3)O2)c(=O)[nH]c1=O	29341590	GJTKOUZJXOYYLX-GUTXKFCHSA-N	318.329	0.668	0	1	DCAF	
NCC(=O)N1CCn2c(nnc2-c2ccc(OC(F)F)cc2)C1	103302979	OUDHTFLYUDWELS-UHFFFAOYSA-N	323.303	0.847	0	1	DCAF	
O[C@H]1[C@H](n2cccn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccc1	2356374626	AOBAEMQOIGLSSQ-CWVYHPPDSA-N	301.346	0.699	0	1	DCAF	
COC(=O)C[C@H](OC(=O)C=Cc1ccc(O)c(OC)c1)C(=O)O	2356681712	CTGMCYNSUYQXFH-LBPRGKRZSA-N	324.285	0.974	0	1	DCAF	
O=c1c([C@]2(O)CC[C@H](O)[C@H](O)C2)coc2cc(O)cc(O)c12	2356717260	LYKJAYDNDPZVTH-ISOBSLSZSA-N	308.286	0.298	0	1	DCAF	
COc1ccc2c(c1)CCO[C@]21O[C@H](CCO)C[C@H](O)[C@H]1O	61922597	NYFDUKYLIWXAMN-BVUBDWEXSA-N	310.346	0.314	0	3	DCAF	
CC(=O)[C@H]1[C@@H](c2ccncc2)NC(=O)N[C@]1(O)C(F)(F)F	4057549	QOZFGMFRFZUXQD-IQJOONFLSA-N	303.240	0.892	0	1	DCAF	
COCCOc1ccc(C[C@@H]2CN=C(N)N=C2N)cc1OC	13757881	DWSNVSKRUMWIJX-LLVKDONJSA-N	306.366	0.565	0	1	DCAF	
CNn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[C@@H](O)C3)cc21	169317689	OGHPOJKMUFCJLI-MRVPVSSYSA-N	321.308	0.583	0	1	DCAF	
N[C@@]1(C(=O)O)C[C@H](NC(=O)c2ccccc2F)[C@H]2[C@H](C(=O)O)[C@H]21	202464985	WBRWZHFWROBDAS-DMZJWBPISA-N	322.292	0.057	0	1	DCAF	
O[C@H]1C[C@@]2(n3cnc4c(NC5CC5)nc(Cl)nc43)C[C@H]2[C@H]1O	1772629616	CEIXIMCVWLWYRD-AGZVQKLTSA-N	321.768	0.895	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NC2CCOCC2)[C@@H]1O)c1ccccc1	2356287951	SQIJMTJHSAJAKI-PMPSAXMXSA-N	320.389	0.313	0	1	DCAF	
O[C@](Cc1cn[nH]n1)(Cn1cncn1)c1ccc(F)cc1F	9470133	RGYDBAGROJTLOS-CYBMUJFWSA-N	306.276	0.805	0	1	DCAF	
COC(=O)[C@]1([C@H](C)OC)C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)O1	14723650	LOSPKFCLBIRZGS-HZZFPTLFSA-N	302.323	0.838	0	1	DCAF	biogenic
COCCNC(=O)[C@@H]1CCCN([C@@H]2N=CNc3onc(C)c32)C1	20105469	SJRANRHEMGPXBU-YPMHNXCESA-N	321.381	0.910	0	1	DCAF	
O=C1N=CC=C2C(S(=O)(=O)N3CCCNCC3)=CC=C[C@@H]12	45393635	VZKUYTWRUBYVAM-GFCCVEGCSA-N	307.375	0.219	0	1	DCAF	
Nc1ncnc2c1sc1ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c12	84632645	JZRWTERULKNICK-RRKCRQDMSA-N	307.335	0.264	0	1	DCAF	
CN(C)C(=O)n1cnc(S(=O)(=O)N(C)c2ccccc2)n1	95615555	UVPWRGZQCZCDHF-UHFFFAOYSA-N	309.351	0.633	0	1	DCAF	
COc1ccc(C(N)=O)cc1S(=O)(=O)Nc1cccnc1	200001990	XDZBHPSEGNJVSE-UHFFFAOYSA-N	307.331	0.990	0	1	DCAF	
O=C(c1cnccn1)N1C[C@H]2CCN(c3cnccn3)C[C@@H]2C1	299842277	FKGTUFSHQHZFHW-CHWSQXEVSA-N	310.361	0.865	0	1	DCAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(N)ncc2[nH]1	586939949	VJYRFWXUZYLGOQ-ZETCQYMHSA-N	321.366	0.313	0	1	DCAF	
OC[C@H]1O[C@@H](c2nc(-c3ccccc3)cs2)[C@H](O)[C@@H](O)[C@@H]1O	653708000	CQDQZIAPWGJSQJ-RKQHYHRCSA-N	323.370	0.325	0	1	DCAF	
C[C@@H]1Cc2cc3c(cc2C1)[n+]([O-])c(NCCN(C)C)n[n+]3[O-]	101965057	LPZNFJFMVMKABL-JTQLQIEISA-N	303.366	0.210	0	1	DCAF	
CCOC(=O)C(=O)Nc1cccc(NC(=O)C(=O)OCC)c1C	169316018	URUPKBLCVCBLBX-UHFFFAOYSA-N	322.317	0.998	0	1	DCAF	
Cc1cccc(CN2CCO[C@@](C)(C(=O)N3CCOCC3)C2)n1	299851023	UGYDYEYZEKPFLS-QGZVFWFLSA-N	319.405	0.840	0	1	DCAF	
CN(Cc1nc2c(N)ncnc2[nH]1)S(=O)(=O)c1cccnc1	586929127	SHFDFBBCGBVJEX-UHFFFAOYSA-N	319.350	0.151	0	1	DCAF	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1[C@@H]1O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@@H]1O	2356344434	JOHLBVHVVBAEGN-UTYQJJHVSA-N	316.394	0.630	0	1	DCAF	
O=C1C[C@H]([C@@H](O)[C@]2(CO)CC(=O)c3c(O)cccc3O2)CO1	2356817440	DKZBSBHPZOTUCG-PVJOKMEKSA-N	308.286	0.013	0	1	DCAF	
COc1ccc(CN2CCC(=O)N(CCO)CC2)cc1OC	15934029	SREHYVURYPMXAE-UHFFFAOYSA-N	308.378	0.730	0	3	DCAF	
CCCNC(=O)N1CCN2C(=O)c3ccccc3NC(=O)[C@@H]2C1	4236012	RPUFGTSYLISFEC-ZDUSSCGKSA-N	316.361	0.885	0	1	DCAF	biogenic
CCSC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@@H](O)[C@@H]1O	26987774	VWBWUCDQZUSUQC-OAIFWDMCSA-N	309.395	0.028	0	1	DCAF	
O=C(O)C1=CS[C@@H]2/C(=C/c3cn4c(n3)COCC4)C(=O)N12	34717629	DMEYZPJEFHGESJ-STWLFGJUSA-N	305.315	0.638	0	1	DCAF	
COC(=O)Cn1c(=O)c(NCCC(C)C)c2n(c1=O)C[C@@H](C)N2	82207068	ZYJXWIZMFVWLDU-SNVBAGLBSA-N	324.381	0.455	0	1	DCAF	
C[C@]12C3=CC(=O)OCC3=C[C@H]3OC(=O)[C@@](C)([C@H]4O[C@H]4[C@H]1O)[C@H]32	84619306	MJENRSWOSGZXHW-IPWFQQAISA-N	304.298	0.106	0	1	DCAF	
O=C(C[C@H]1CC[C@@H]2NC[C@H](O)COC[C@H]2O1)Nc1ccccc1	95884996	HNHNYLHUAPMXTJ-XUWVNRHRSA-N	320.389	0.912	0	1	DCAF	
CC(C)=CCC[C@H](C)CCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	257385229	BGAILLKFXBSPRD-CMXYNOPPSA-N	318.410	0.576	0	1	DCAF	endogenous,in-man
C[C@H](O)[C@H](C[C@H]1N[C@H](C(=O)O)CS1)SC[C@H](C)C(=O)O	1772602433	FMBQDFZIWBPYNE-WYCDGMCDSA-N	323.436	0.696	0	1	DCAF	
Cc1ccc(CNC(=O)CN2CC(=O)N3CCC[C@@H]3C2=O)cc1	6847107	KNZKLLJUWYYZPF-CQSZACIVSA-N	315.373	0.444	0	1	DCAF	
O=C(NCc1ccc2c(c1)OCO2)[C@H]1[C@@H]2C=C[C@@H](O2)[C@@H]1C(=O)O	13153668	NHKZEKPKHWHYRD-XCCSTKFXSA-N	317.297	0.686	0	1	DCAF	
CC[C@@H]1Cn2c(c(NCC3CC3)c(=O)n(CCOC)c2=O)N1	82207757	OOKAUMPAKQZJQD-LLVKDONJSA-N	308.382	0.682	0	1	DCAF	
NC(=O)c1sc2cncc(N3CCC(C(N)=O)CC3)c2c1N	621431214	HSNQWMKOHXUSMN-UHFFFAOYSA-N	319.390	0.679	0	1	DCAF	
C[n+]1ccc(N[C@@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)cc1	27525440	SOSLTVKKLIDCOY-SCVCMEIPSA-O	308.383	0.439	0	1	DCAF	
COC(=O)C[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@@H](CO)O1	199225558	JHZTWWANLHTXOB-YNEHKIRRSA-N	308.334	0.283	0	3	DCAF	
CCN1CC(C(=O)NCCCc2cccc(OC)n2)=C(O)C1=O	141980294	DOJAFXZQIFXNTP-UHFFFAOYSA-N	319.361	0.813	0	1	DCAF	
Nc1nc(O)c2nc(CSc3ncccc3C(=O)O)[nH]c2n1	586967859	HFZOKTALFSKQFW-UHFFFAOYSA-N	318.318	1.026	0	1	DCAF	
COC[C@@]1(CNC(=O)c2nc3ccccc3[nH]2)C[C@H](O)[C@H](O)C1	2356318781	YJRJLUCUMSQXFN-YWVIFJGQSA-N	319.361	0.441	0	1	DCAF	
N[C@H](Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)=C(O)O	69488292	ODUHJCCSDGRGKG-SNVBAGLBSA-N	310.306	0.528	0	1	DCAF	endogenous,in-vitro
O=C(C=Cc1ccc(O)cc1)O[C@@H]1C=C(C(=O)O)C[C@@H](O)[C@H]1O	2356655779	LKLFKFQUYFROPV-UMVBOHGHSA-N	320.297	0.454	0	1	DCAF	
CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	60118370	RMMXLHZEVYNSJO-KVDCGVGBSA-N	316.394	0.496	0	1	DCAF	in-man
O=C(O)C1=CS[C@@H]2/C(=C\c3cc4n(n3)CCNC4)C(=O)N12	34717636	NCGUZWKSZMMNCP-TWLAMCEISA-N	304.331	0.211	0	1	DCAF	
CCOC(=O)C[C@]1(N)C[C@H]2c3ccccc3OC(=O)[C@@H]2C(=O)N1	73351334	FMKAEKHRUPXDIR-NKFCBESUSA-N	318.329	0.434	0	1	DCAF	
CN1CCN(CC(=O)n2ncc3ccc(Cl)cc3c2=O)CC1	587655107	RRUCNZJXDWXOGP-UHFFFAOYSA-N	320.780	0.938	0	1	DCAF	
O=C(O)[C@@H]1NC[C@@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]21	587553399	BHJZEFKQZQCRMI-BUMCKTDNSA-N	302.290	0.138	0	1	DCAF	
O=C(O)CCCc1nc2nc(O)nc(O)c2cc1CCC(=O)O	587561848	XMIGTQYWAYONLR-UHFFFAOYSA-N	321.289	0.861	0	1	DCAF	
C/C=C(\C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@]3(CC2=O)C(CO)=C[C@@H](O)[C@H]13	685935913	CTKLVKWVJNHUGO-PQXKERBESA-N	322.357	0.664	0	1	DCAF	biogenic,in-vitro
O=C(O)CC[C@@H](CC(=O)C[C@H](CCC(=O)O)C(=O)O)C(=O)O	13529728	SWLXVHJNQLQVLL-YUMQZZPRSA-N	318.278	0.467	0	1	DCAF	
CCCn1c(=O)c2c(ncn2CCCC[C@@H](C)O)n(C)c1=O	1551153	IRZCBLPIFWYWRG-LLVKDONJSA-N	308.382	0.858	0	1	DCAF	
O=c1c2ccccc2ncn1C[C@@]1(O)C[C@H]2NCCC[C@@H]2O1	5432579	YLYLCQRQSRDSQR-IJEWVQPXSA-N	301.346	0.626	0	1	DCAF	
Nc1nc2c(c(=S)[nH]1)NCN2CCOCP(=O)(O)O	42923185	FMFSJYMYNWKBLN-UHFFFAOYSA-N	307.272	0.063	0	1	DCAF	
O=C(O)C[C@@H]1C=C[C@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	95677694	QPJNNDOFKLWHFX-TVYUQYBPSA-N	309.293	0.715	0	1	DCAF	
O=C(C[C@@H]1CC[C@H]2NC[C@H](O)COC[C@@H]2O1)Nc1ccccc1	95884990	HNHNYLHUAPMXTJ-JONQDZQNSA-N	320.389	0.912	0	1	DCAF	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CC2)[C@H](CO)O1)NC1CCC1	95908092	JYVFWYLNIXQOMW-IHRRRGAJSA-N	310.394	0.480	0	1	DCAF	
CN1C(=O)[C@]2([C@@H](O)c3ccccc3)CCCO[C@@H]1C(=O)N2C	101331588	BFHPZKRLUUEEHF-JGGQBBKZSA-N	304.346	0.526	0	1	DCAF	
O=C(O)[C@H]1C(c2nc3cnc(C(F)(F)F)[nH]c-3n2)[C@@H]1C(=O)O	587970975	PTTAHBVJVJHLJL-WHFBIAKZSA-N	316.195	0.822	0	1	DCAF	
C=C[C@]12COC(=O)C(=C)[C@@H]1[C@H](O)[C@@H](C(=C)C(=O)OC)[C@@H](O)C2	17420422	YTDYKYPXYRZGQN-WKIHFJMMSA-N	308.330	0.359	0	1	DCAF	biogenic
CC(=O)N[C@@H]1[C@@H](O)C=C(C(=O)O)O[C@H]1CNc1ccccc1	95581334	YOWRLPKCLMIXCA-FPMFFAJLSA-N	306.318	0.331	0	1	DCAF	
CC(C)(C)c1ccccc1N1CCN(C(=O)[C@@H](O)CO)CC1	114543858	OHWQKVANIBBQSY-HNNXBMFYSA-N	306.406	0.986	0	1	DCAF	
C[Si](C)(c1ccc(O)cc1)c1ccc(OS(N)(=O)=O)cc1	221632648	SHSIQWKCYGXSPB-UHFFFAOYSA-N	323.446	0.797	0	1	DCAF	
CCN(CC)C(=O)c1csc([C@H]2C[C@H](O)[C@@H](CO)O2)n1	61897303	CIPOLDXASHLVJB-HBNTYKKESA-N	300.380	0.808	0	3	DCAF	
CN1CCN([C@@H]2CN(C3CCCCC3)S(=O)(=O)C2)CC1	95604543	JZXVTGKTFLZAHR-CQSZACIVSA-N	301.456	0.581	0	3	DCAF	
COC(=O)C[C@H]1C=C[C@@H](NC(=O)c2ccncc2)[C@@H](CO)O1	199226470	FXPSQVYKFHGSSO-JHJVBQTASA-N	306.318	0.059	0	3	DCAF	
CO[C@@H]1C[C@H](O)C(=O)N1[C@@H]1OCC=C1COC(=O)c1ccc[nH]1	14860649	XXNXFWDNPYKFDJ-OUCADQQQSA-N	322.317	0.020	0	1	DCAF	biogenic
CCOC(=O)c1ccccc1NC(O)=C1C(=O)NC(=O)NC1=O	15973628	JLLWZHDWDIHYHS-UHFFFAOYSA-N	319.273	0.411	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@H]3CC[C@@H](O)[C@@H](O)[C@@H]3O)ccc12	29410454	SOFOZJXMHRHQHD-DLTLXFJOSA-N	320.341	0.979	0	1	DCAF	
NCCC[C@@H](N/C=C1/N=C(c2ccccc2)OC1=O)C(=O)O	33938091	DXTDOGUTFNKCRO-LWMMSDEHSA-N	303.318	0.613	0	1	DCAF	
COC1=CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](OC(C)=O)c1ccccc1	36378708	DQJXODINMCPGGU-VGWMRTNUSA-N	322.313	0.468	0	1	DCAF	
CC(C)(CS(=O)(=O)CCS(=O)(=O)O)N(Cl)Cl	40872939	TZBSDEBLISKXFE-UHFFFAOYSA-N	314.212	0.677	0	1	DCAF	
O=C(C[C@@H]1C=C[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)NC1CCC1	95903580	SHEAGFRNNMNILH-SOUVJXGZSA-N	322.405	0.646	0	1	DCAF	
O=C(CCc1ccccc1)NN1C(=O)[C@H]2[C@@H]3C=C[C@H](O3)[C@@H]2C1=O	101161394	ZMAIAPDASAPKTK-JURCDPSOSA-N	312.325	0.589	0	1	DCAF	
COC(=O)[C@@H]1c2c(oc3cc(C=O)cc(O)c3c2=O)C=C[C@@H]1O	2356813091	CDKBGLWDBROJHO-SDBXPKJASA-N	316.265	0.955	0	1	DCAF	
CN1CCN(c2cc(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]2)CC1	252472	SOGFJQLZLRYRKC-UHFFFAOYSA-N	320.780	0.931	0	3	DCAF	
Cn1c(=O)c(=O)n(O)c2c(NCCc3ccccc3)ncnc21	101691428	IOGVKPIVTFLXFB-UHFFFAOYSA-N	313.317	0.382	0	1	DCAF	
N[C@@H](Cc1cnc[nH]1)C(=O)NC(Cc1ccc(O)cc1)=C(O)O	100386894	MRGPFLFUFMHRRB-LBPRGKRZSA-N	318.333	0.629	0	1	DCAF	endogenous,in-vitro
CCN(CC)C[C@@H]1CN2CC[C@H]1C[C@H]2CNS(C)(=O)=O	2356532436	LHJVJGDTGHUXKT-MJBXVCDLSA-N	303.472	0.588	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NC2CCOCC2)[C@H]1O)C1CCCC1	2356574659	HUSODUJTSDCKDK-SOUVJXGZSA-N	312.410	0.190	0	1	DCAF	
COCCn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)CCN2	82204617	NWEQGHDOBQNPMS-UHFFFAOYSA-N	310.398	0.930	0	1	DCAF	
O=C(C[C@@H]1CC[C@H](NC(=O)C2CCC2)[C@H](CO)O1)NCC1CC1	95677387	MSNHHRRUCLPTHC-KKUMJFAQSA-N	324.421	0.728	0	1	DCAF	
O=C1CCCN1[C@@H]1CCN(Cc2ccccc2)S(=O)(=O)N1	142227619	CHQCQFRSXREBJK-CYBMUJFWSA-N	309.391	0.675	0	3	DCAF	
COC(=O)c1cc2[nH]c(C[C@@H](O)CC(=O)O)nc2cc1OC	586889799	LNQIIPKOTZGBDX-SSDOTTSWSA-N	308.290	0.736	0	1	DCAF	
CC(=N)N1CC[C@@H](C2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1	27302847	XISOWJHLETURBC-COYOAVQYSA-N	307.350	0.256	0	1	DCAF	
COC(=O)C[C@@H]1NN=C2N(CCN2c2ccc(OC)cc2)C1=O	28869657	UABPAAJMNOMIHI-LBPRGKRZSA-N	318.333	0.150	0	1	DCAF	
CC(C)O[P@](=O)(O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	29218715	TXKBFGHYZPZRMC-IUCAKERBSA-N	308.271	0.566	0	1	DCAF	
CC(Oc1ccc(O)cc1O)(P(=O)(O)O)P(=O)(O)O	29250769	LURPGLVEQBFEPB-UHFFFAOYSA-N	314.123	0.506	0	1	DCAF	
Cc1ccc(-c2cn([C@H]3C[C@@H](O)[C@H](CO)O3)c(=O)[nH]c2=O)s1	36093415	VKQMRHFTBNLVND-JFGNBEQYSA-N	324.358	0.214	0	1	DCAF	
Cc1cn(C[C@H](O)COc2ccc(Cl)cc2)c(=O)[nH]c1=O	169318265	DCHYEHJABYORQZ-NSHDSACASA-N	310.737	0.938	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(Br)ncc2[nH]1	586892496	SUFPCUWSWACDMT-RQJHMYQMSA-N	302.084	0.199	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3cc(N)c(N)cc3[nH]2)CC1	586954109	AIFAOHQZJXAQDZ-UHFFFAOYSA-N	324.410	0.371	0	1	DCAF	
O=C(O)[C@@H]1NC[C@H]2CCc3cc4c(O)nc(O)nc4nc3[C@@H]21	587555457	OBALYMQQTHHXBL-GTNGPMTGSA-N	302.290	0.138	0	1	DCAF	
CC(C)(C)CN[C@@H]1CO[C@H](CNC(=O)c2ccncc2)[C@@H]1O	2356320740	HMRRVJOEUHHCAB-MGPQQGTHSA-N	307.394	0.575	0	1	DCAF	
NS(=O)(=O)c1ccc(C(=O)c2cccc(C(=O)O)n2)c(F)c1	27521456	LNSHBLNFCQAACV-UHFFFAOYSA-N	324.289	0.797	0	1	DCAF	
CCCc1nnc(N2CCC(N3CCN(CCO)CC3)CC2)o1	95366584	RHPVKDDSPVVYKA-UHFFFAOYSA-N	323.441	0.601	0	1	DCAF	
O=C(O)C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2)[C@@H](CO)O1	95675909	IZNXMLLZVKASMZ-RWMBFGLXSA-N	306.318	0.967	0	1	DCAF	
CN1CC[C@@H]2C[C@H](O)[C@@H]3O[C@H](O)c4cc5c(cc4[C@H]3[C@H]21)OCO5	2356389855	JUFPAXGQNKVGNT-ZITJOICISA-N	319.357	0.974	0	1	DCAF	
CN1C(=O)CS(=O)(=O)c2cc(C3=NNC(=O)CC3)ccc21	13447666	UGLRHAYAQBTIDR-UHFFFAOYSA-N	307.331	0.051	0	1	DCAF	
COc1cc(Cc2cnc(N)nc2N)ccc1OS(C)(=O)=O	13726795	AAMMQVFLCXMBIO-UHFFFAOYSA-N	324.362	0.579	0	1	DCAF	
CC(C)NC(=O)NCCNC[C@H](O)COc1ccc(O)cc1	26981476	WWXFIBPELQBOSX-ZDUSSCGKSA-N	311.382	0.429	0	1	DCAF	
C/C(=C\C=C/[C@H](C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O	85661242	VZFRNCSOCOPNDB-CWCDPNEMSA-N	311.334	0.973	0	1	DCAF	endogenous,in-man
O=C(C[C@@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1)NC1CCC1	95908088	JYVFWYLNIXQOMW-MJBXVCDLSA-N	310.394	0.480	0	1	DCAF	
C[C@H]1C(=O)NN=C2COc3cc(F)c(NC4CNC4)cc3N21	145743214	QHQLQDMBLMLIEA-ZETCQYMHSA-N	305.313	0.240	0	1	DCAF	
NC(=O)c1cc(F)cc2[nH]c(C(=O)N3CCC(N)CC3)nc12	1772572144	PYDVJBPGFWXTDE-UHFFFAOYSA-N	305.313	0.364	0	1	DCAF	
COc1ccc2nc3n(c2c1)[C@H](CNS(C)(=O)=O)COC3	2356299216	CASVTMFDDTVTEQ-SECBINFHSA-N	311.363	0.665	0	1	DCAF	
CC(C=CC1CC1)=C[C@@H]1[C@H](O)[C@](C)(O)[C@@H]2[C@H](O)[C@H](O)CCN21	2356335412	ZKDRGUVGLKBOFL-ZBURPKILSA-N	309.406	0.189	0	1	DCAF	
CC(C)(C)[C@@]12C[C@H]3OC(=O)[C@@]4(CCC[C@@]34[C@@]13COC(=O)[C@H]3O)O2	103106824	WLCWAIIENVKGIO-YYOABPHFSA-N	322.357	0.944	0	1	DCAF	
COC(=O)[C@]1(O)C[C@H](O)c2oc3cc(C)cc(O)c3c(=O)c21	2356582265	ZLYXANYRWIATMZ-AYVTZFPOSA-N	306.270	0.605	0	1	DCAF	
CCNC(=O)O[C@@H]1CO[C@@H]2[C@H](NC(=O)c3ccco3)CO[C@@H]12	2356827894	IQKYHCCKSVVESI-HKWIRBFKSA-N	310.306	0.290	0	1	DCAF	
CCCCCC(=O)N[C@H]1[C@@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	40406184	WXRAYUGOKZVFEN-RHZHCTOVSA-N	317.382	0.281	0	1	DCAF	
O=C(O)c1ccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1	98209567	PNLOMGJPSAQPET-UHFFFAOYSA-N	304.258	0.245	0	1	DCAF	in-vitro
CC(=O)N[C@H](CSCc1nc(C)c(CO)nc1C)C(=O)O	653771413	UAVANFFLSCJVSC-GFCCVEGCSA-N	313.379	0.408	0	1	DCAF	
CS(=O)(=O)/C=C\c1nc2ccc(S(N)(=O)=O)cc2[nH]1	586925888	KDKMJXLDOPVPCL-PLNGDYQASA-N	301.349	0.226	0	1	DCAF	
CCN(CC)CCNc1c(NCCN(CC)CC)c(=O)c1=O	169326100	YZTLZRMMASUNFX-UHFFFAOYSA-N	310.442	0.790	0	1	DCAF	
CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@H](OC(=O)C3CCCC3)[C@@H]2O1	253749690	HDNFFDDECSKUTB-JLDUMIBSSA-N	316.350	0.318	0	1	DCAF	
CO[C@H]1[C@@H]2OCO[C@@H](OC(C)=O)[C@H]2O[C@H]2COC(C)(C)O[C@H]21	2356762097	YBGPLSDVJXDNLQ-QFHDERPTSA-N	318.322	0.182	0	1	DCAF	
COC(=O)/N=c1\[nH]c2ccc(C(=O)N3CCNCC3)cc2[nH]1	27633440	HOWJUTDWQYZHEJ-UHFFFAOYSA-N	303.322	0.209	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@H]3OC[C@H](O)[C@H](O)[C@H]3O)ccc12	29412465	AGHFZUQUJSGFNJ-DANNLKNASA-N	322.313	0.173	0	1	DCAF	
O=S1(=O)c2c(cccc2N2CCC[C@H]2CO)O[C@@H]2CCN1C2	96019186	WPUORZJVTFAJBU-NWDGAFQWSA-N	324.402	0.803	0	3	DCAF	
NS(=O)(=O)c1ccc2nc(C[S@](=O)CC3CC3)[nH]c2c1	586958066	CWTSATDZQZRQTF-LJQANCHMSA-N	313.404	0.869	0	1	DCAF	
OC[C@H](O)[C@H](O)c1nc2cc(Br)cc(F)c2[nH]1	586887496	FLAUWGFTDFJWTC-CBAPKCEASA-N	305.103	0.851	0	1	DCAF	
COc1cc2c3c(c1)O[C@@]1(C=C(C(=O)O)OCC1=O)[C@@H](C2)C3=O	587454962	HCRABIQJPUKQKG-FVMDXXJSSA-N	316.265	0.749	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)Cc2nc3nc(O)nc(O)c3cc2[C@@H]1C	587559465	IEMUGHCCQAQRSK-UPONEAKYSA-N	317.301	0.844	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(CO)O[C@H](CO)C1=O)O2	587412714	ODGDLKLSFZUJPO-CJNGLKHVSA-N	319.313	0.118	0	1	DCAF	
CC(=O)Nc1nccc(-c2cccc(NC(=O)[C@@H](N)CN)c2)n1	1772628697	OQKFYNAIYPQPCO-LBPRGKRZSA-N	314.349	0.327	0	1	DCAF	
COCCN1CC[C@H](CN2CCCN(c3ncccn3)CC2)C1	19790644	KSQAGTPXDRIVRT-MRXNPFEDSA-N	319.453	0.957	0	1	DCAF	
O=C(CO)N1CCC[C@@]12CCCN(c1ncnc3[nH]ccc13)C2	169698988	NIFSMXGORASSPG-MRXNPFEDSA-N	315.377	0.912	0	1	DCAF	
CC(C)NC(=O)NC[C@@]1(COc2cccnc2)C[C@H](O)[C@H](O)C1	2356300284	GZLPOXNXSCUAGI-FOLVSLTJSA-N	323.393	0.670	0	1	DCAF	
CC1(C)O[C@@H]2O[C@@H]([C@@H](O)CO)[C@@H](OC(=O)C3CCCC3)[C@@H]2O1	26851341	HDNFFDDECSKUTB-HNRZYHPDSA-N	316.350	0.318	0	1	DCAF	
C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	82174524	VZFRNCSOCOPNDB-XWKFNDJMSA-N	311.334	0.973	0	1	DCAF	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	95626119	JOHLBVHVVBAEGN-TYHIHJPBSA-N	316.394	0.630	0	1	DCAF	in-man
COC(=O)c1[nH]n(-c2cccc(C(=O)O)c2)c(=O)c1CCO	957719791	FZVNSMQNJHJOLF-UHFFFAOYSA-N	306.274	0.185	0	1	DCAF	
O=C1N[C@@H](Cc2ccc(O)c([N+](=O)[O-])c2)C(=O)N2CCC[C@@H]12	13430139	ITINUQXUQFAVER-UWVGGRQHSA-N	305.290	0.332	0	1	DCAF	biogenic
O=c1[nH]c(N2CCC[C@H](CO)C2)c(Br)c(=O)[nH]1	14972653	YUXQJAVLCFEZCS-LURJTMIESA-N	304.144	0.034	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1cccnc1	35323205	PGAGSPWHPNHQCY-XUYNTYLMSA-N	309.325	0.780	0	1	DCAF	
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(=O)O	58591878	CMCDJEICEYZDSZ-RYUDHWBXSA-N	315.414	0.482	0	1	DCAF	
N=C(NCl)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O	95584223	NCJCMRTVORBYQO-JTQLQIEISA-N	311.773	0.318	0	1	DCAF	
Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3CCOCC3)c2C)n1	106911212	HZCVFDQJHIBZJO-UHFFFAOYSA-N	303.322	0.045	0	1	DCAF	
O=C([C@H]1CC[C@H]2[C@@H](CCN2C2CCOCC2)O1)N1CCOCC1	299841864	ANORAVCTGDRUPT-ARFHVFGLSA-N	324.421	0.646	0	1	DCAF	
O=c1ccc2c(N3CCOCC3)cc(N3CCOCC3)nc2[nH]1	6524927	SONQXUBFESJTBT-UHFFFAOYSA-N	316.361	0.596	0	1	DCAF	
O=C(O)[C@]1(O)C=C(/C=C/COc2ccc(F)cc2)[C@@H](O)[C@H](O)C1	72180994	XOSLAWHUCVDCJK-IOFCFPLSSA-N	324.304	0.628	0	1	DCAF	
COCCn1c(=O)c(NCc2ccoc2)c2n(c1=O)[C@H](C)CN2	82211198	FWCDOQVOLXNMMW-SNVBAGLBSA-N	320.349	0.848	0	1	DCAF	
Cc1cnc(CN2CC[C@@H](N(C)Cc3nnc(C)n3C)C2)cn1	89702246	MNHLBWAFAFGCGQ-OAHLLOKOSA-N	315.425	0.928	0	1	DCAF	
COc1ccc(C(=O)N2CC(=O)N(CC3CC3)C[C@@H](O)C2)cc1	105850384	AZGOFVUGFCAIRY-CQSZACIVSA-N	318.373	0.751	0	1	DCAF	
CN1CC[C@@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@@]3(O)[C@H]1C5	169308076	WYMBHLXUDPDGQJ-NCZBFZFDSA-N	301.342	0.313	0	1	DCAF	
CS(=O)(=O)N1CC(c2ccnc(Nc3ccccn3)n2)C1	299850341	ANKKOHJQLUPPCY-UHFFFAOYSA-N	305.363	0.974	0	1	DCAF	
COc1cccc2c(C)c(C(=O)N3CCNC[C@@H]3C(N)=O)[nH]c12	299851527	NUEQVFLLMMUFNX-LLVKDONJSA-N	316.361	0.384	0	1	DCAF	
COC(=O)[C@@H]1c2c(oc3cc(C)cc(O)c3c2=O)C[C@@H](O)[C@H]1O	2356672011	UGJKECHXCXKYNU-GFWSLJDESA-N	320.297	0.342	0	1	DCAF	
O=C(Nc1ccccc1)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)O	13781302	IOBPNPLVGSCZSV-ZJUUUORDSA-N	311.319	0.306	0	1	DCAF	
Nc1ccc(C(=O)OCC2=N[C@H]3C=c4ccccc4=CC3=N2)cc1	72136536	UBWACURBJSXMEI-INIZCTEOSA-N	317.348	0.922	0	1	DCAF	
CNC1CCN(C(=O)n2sc3c(ccc[n+]3[O-])c2=O)CC1	1772642441	SWCBHHMUMMLQKP-UHFFFAOYSA-N	308.363	0.348	0	1	DCAF	
COC(=O)Cn1c(O)nc2cn(-c3ccc(F)cc3)c(=O)n21	1857594346	DGTXBQSUPSEKSA-UHFFFAOYSA-N	306.253	0.304	0	1	DCAF	
Cc1ccc2c(c1O)NC(=O)[C@@H]1CC(C=CC(N)=O)=CN1C2=O	2356389205	LSRUDYJGIJLCSO-NSHDSACASA-N	313.313	0.793	0	1	DCAF	
CC=C1C[C@H](C)[C@H](O)C(=O)OCC2=CCN3CC[C@H](OC1=O)[C@H]23	2356542839	GDNOZPZFNGELHS-HJPIBITLSA-N	321.373	0.803	0	1	DCAF	
CCCCOc1nc(N)nc2c1ncn2CCC(CO)CO	29464261	XNVMBPOHHYDSDJ-UHFFFAOYSA-N	309.370	0.578	0	1	DCAF	
NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@H]1CCC[C@H]1O	84654138	GOYBCUMANOWCAY-ZJUUUORDSA-N	322.365	0.771	0	1	DCAF	
COc1cc(C=CC(=O)N[C@H](CC(=O)O)C(=O)O)ccc1O	2356690983	SLAOOTKASUKZIE-SECBINFHSA-N	309.274	0.458	0	1	DCAF	
CC(C)(CO)[C@@H](O)C(=O)N/C=C\C(=O)OCc1ccccc1	211369431	MFPUBRLIWYOEIN-CKXPSTMWSA-N	307.346	0.739	0	1	DCAF	
O=C(/C=C\c1ccc(O)cc1)O[C@@H]1C=C(C(=O)O)C[C@@H](O)[C@@H]1O	238785556	LKLFKFQUYFROPV-HAZXCFPRSA-N	320.297	0.454	0	1	DCAF	
O=C1NN=C2COc3ccc(NC4CNC4)cc3N2[C@@H]1C1CC1	299837710	PFJUOWVMQUAMDQ-OAHLLOKOSA-N	313.361	0.491	0	1	DCAF	
CNS(=O)(=O)c1ccc(CCc2nc3ncc[nH]c-3n2)cc1	586946291	JBGVVKZTYDWTPN-UHFFFAOYSA-N	317.374	0.998	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3cc(F)cnc3[nH]2)CC1	586954674	MVBVSHHUUSMEPT-UHFFFAOYSA-N	313.358	0.741	0	1	DCAF	
CCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1	1772626083	ACEKXGRKUIQUIE-AOOOYVTPSA-N	309.395	0.864	0	1	DCAF	
COC(=O)[C@@]1(O)c2c(oc3cccc(O)c3c2=O)CC[C@H]1OC	2356747348	LKRMQFHRUZXDLB-BZNIZROVSA-N	320.297	0.820	0	1	DCAF	
CCNC(=O)N1CCC[C@H](O)[C@H](NC(=O)c2ccc(O)cc2)C1	2356875904	ZTYDTASAFCSDBY-KGLIPLIRSA-N	321.377	0.677	0	1	DCAF	
CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(C)C)[C@H](O)[C@@H]2O1	2356289542	WYSZIVGYFGTNSP-ZZVJUGKHSA-N	300.399	0.187	0	1	DCAF	
CNC(=O)C1(N2CCC[C@@H]2C(=O)N2CC[C@@H](O)C2)CCCCC1	2356462930	JNDBBTJDGAXMTJ-ZIAGYGMSSA-N	323.437	0.493	0	1	DCAF	
O=C1CC[C@@H](Cc2cc(O)c(OS(=O)(=O)O)c(O)c2)O1	95626093	NPIMUIQBYBJSBB-ZETCQYMHSA-N	304.276	0.528	0	1	DCAF	in-man
NS(=O)(=O)c1cccc2nc([C@H](O)C3CCOCC3)[nH]c12	586916137	KRLWQYPRUJZUNL-GFCCVEGCSA-N	311.363	0.670	0	1	DCAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cc(N)ncc2[nH]1	586939948	VJYRFWXUZYLGOQ-SSDOTTSWSA-N	321.366	0.313	0	1	DCAF	
C[C@@H](NS(=O)(=O)c1cnn(C)c1)c1nc2ccnc(O)c2[nH]1	586939449	OZDMWLJAASFWOP-SSDOTTSWSA-N	322.350	0.437	0	1	DCAF	
O=C(CN1CC(=O)N2CCC[C@@H]2C1=O)NCc1cccs1	6847193	LDJZFWSQFJTZTB-LLVKDONJSA-N	307.375	0.198	0	1	DCAF	
Nc1ncnc2c1ncn2[C@@H]1O/C(=C(/F)Cl)[C@H](O)[C@H]1O	27728288	XGUNXKSUYDVKHT-PNWRPXARSA-N	301.665	0.037	0	1	DCAF	
O=C(NC(=O)N1CCSCC1)[C@@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)O	28820191	PQDYUVRGMVPVMH-RGOKHQFPSA-N	314.363	0.150	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@@H]3CC[C@H](O)[C@H](O)[C@H]3O)ccc12	29403873	SOFOZJXMHRHQHD-RMHZUWNSSA-N	320.341	0.979	0	1	DCAF	
C[C@@]1(C(=O)NCCN2CCOCC2)CON=C1c1ccccc1	82231922	JUOICUMJKYJUHP-QGZVFWFLSA-N	317.389	0.876	0	1	DCAF	
N[C@@H](CC[P@@](=O)(O)[C@H](O)c1ccccc1C(=O)O)C(=O)O	143744944	VCDHWYDBOIPEID-CABZTGNLSA-N	317.234	0.448	0	1	DCAF	
Fc1ccc2c(=NC3=NC[C@@]4(CN5CCC4CC5)O3)nc[nH]n12	1772592488	USBCMKQVPSFETH-HNNXBMFYSA-N	316.340	0.553	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1[C@H](O)C[C@@]2(O)C[C@H]1OC2=O	2356556833	PZLNXMHSYFPCAE-ZNEHSRBWSA-N	320.297	0.128	0	1	DCAF	
O=C1C[C@H](CO)[C@H]([C@@]2(CO)CC(=O)c3c(O)cccc3O2)O1	2356845588	OGMRIRZMHVEYTP-BKQRNIBNSA-N	308.286	0.013	0	1	DCAF	
CCCNc1nc(N)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)S1	3801410	ZQBUKPZOZDBCII-DJLDLDEBSA-N	324.410	0.588	0	1	DCAF	
CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)N1CCCC1	20531791	VSXCXNRMUDLAPC-UHFFFAOYSA-N	306.362	0.863	0	1	DCAF	
C[S@](=O)c1nccc(Cc2n[nH]c(=O)c3c2CCCC3)n1	167293897	IGXDWPGTXXPWCO-OAQYLSRUSA-N	304.375	0.767	0	1	DCAF	
Nc1nc(O)c2nc(/C=C\S(=O)(=O)c3ccccc3)[nH]c2n1	586925238	XUXWDUXNRPDXES-SREVYHEPSA-N	317.330	1.085	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NC2CCNCC2)[C@@H]1O	2356287631	MYPXLHMFEISPOL-IPYPFGDCSA-N	313.442	0.009	0	1	DCAF	
CO[C@@H]1C=C[C@]23c4cc5c(cc4[C@@H](O)N(C[C@@H]2O)[C@H]3C1)OCO5	2382917	ZSTPNQLNQBRLQF-BDFRYUFDSA-N	317.341	0.678	0	1	DCAF	
CN1C(=O)[C@H]2NC(=O)[C@@]1(C)S[C@@]21C(=O)Nc2ccccc21	2356327847	JWGKPMGYZPIUOY-OWYVNGRQSA-N	303.343	0.254	0	1	DCAF	
Nc1nc(Cl)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)S3)c2n1	27628938	BHLMBNOPANEAOK-HSUXUTPPSA-N	301.759	0.419	0	1	DCAF	
CC[C@@H](C)c1cn([C@@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	27873615	XHYDFBYSTTYMHM-WKJUBOCMSA-N	300.380	0.407	0	1	DCAF	
CNc1ncnc2c1c(F)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F	82149114	XZVHVSRNYRSDHA-NHULRPGXSA-N	314.292	0.591	0	1	DCAF	
COC(=O)CCNc1nc(N2CC[C@@H](NC(C)=O)C2)ncc1C	82203988	QJSBKBGZUDTRKZ-GFCCVEGCSA-N	321.381	0.475	0	1	DCAF	
COc1nc(N)nc(OC)c1Sc1nnnn1CC1CC1	210797810	OYVDWWWJRGENGG-UHFFFAOYSA-N	309.355	0.624	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccccn1	169355049	UOHVZYYJHRCWBD-FZGPNCDPSA-N	309.325	0.780	0	1	DCAF	
O=C(O)[C@]1(O)C[C@H](CCCOc2ccccc2)[C@@H](O)[C@H](O)C1	12504452	SCUFESRLGCQXRX-DCDXPUDHSA-N	310.346	0.793	0	1	DCAF	in-vivo
OC[C@@H]1O[C@@H](n2cnc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O	28393963	XHSQDZXAVJRBMX-FIQHERPVSA-N	319.144	0.955	0	1	DCAF	
CCOC(=O)OC[C@@H]1CC[C@H](n2cnc3c(=O)[nH]cnc32)O1	39175497	LYWWKMDQMJNNJN-DTWKUNHWSA-N	308.294	0.970	0	1	DCAF	
COC(=O)Cc1nc(N)c2nnn(C[C@@H]3CCCCO3)c2n1	84705016	WRPUOQHEYNJZDF-QMMMGPOBSA-N	306.326	0.088	0	1	DCAF	
O=c1[nH]c(=O)n([C@H]2C=C[C@@H](O)C2)cc1I	95572002	BJENWHCJDIMOJQ-NTSWFWBYSA-N	320.086	0.003	0	1	DCAF	
CC(C)OC(=O)c1oc(N)nc1-c1ccc(P(=O)(O)O)o1	169326716	UYLXCTJEEIOGKR-UHFFFAOYSA-N	316.206	0.885	0	1	DCAF	
O=c1nc(O)ccn1[C@@H]1C[C@H](O)[C@H](CNCc2ccccc2)O1	253685451	JFCBWRBGLGUNPH-YDHLFZDLSA-N	317.345	0.387	0	1	DCAF	
O=C([C@H]1CCCO1)N1C[C@H]2CCN(c3cnccn3)C[C@@H]2C1	299843239	OVXJHFCFCFJKFV-MGPQQGTHSA-N	302.378	0.940	0	1	DCAF	
CNC(=O)[C@H](CC(C)C)N1CCC[C@@H]1C(=O)N1CCN(C)CC1	2356307882	BHXWCEAKLINGOK-CABCVRRESA-N	324.469	0.386	0	1	DCAF	
CC(=O)O[C@@H]1C[C@](C)(O)[C@@H]2C[C@H](O)C(C)=C2[C@@H]2OC(=O)[C@@H](C)[C@@H]12	2356509925	HESYZWSIXKPOGQ-KUEGHVDPSA-N	324.373	0.948	0	1	DCAF	
OC[C@H]1[C@@H]2O[C@@H]3[C@@H]1CO[C@H]3[C@H]2n1cnc2c(Cl)ncnc21	169327021	DKBUEWAGGHLTBQ-BYLUOKNTSA-N	308.725	0.425	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C[C@@H]3CN[C@@H](C(=O)O)[C@H]31)O2	587402502	YMEVSHYZVHYTFF-UFZZYXBZSA-N	302.330	0.974	0	1	DCAF	
COC(=O)[C@@H]1c2c(oc3cc(C)cc(O)c3c2=O)C[C@@H](O)[C@@H]1O	2356672014	UGJKECHXCXKYNU-WZYXQFPFSA-N	320.297	0.342	0	1	DCAF	
CCOC(=O)c1cnc(CC)nc1N(C)N1C(=O)C=C(C)C1=O	29391878	FMRGQUWHMLQNCQ-UHFFFAOYSA-N	318.333	0.882	0	1	DCAF	
CCC(CC)CNc1c2n(c(=O)n(CCN)c1=O)[C@H](C)CN2	82211892	DQQOIKVCJLYLHA-SNVBAGLBSA-N	309.414	0.803	0	1	DCAF	
O=C(N1CCOCC1)N1C[C@H]2CN(Cc3nccs3)C[C@@H]2C1	299843806	YMLFOTGUFHJSLU-CHWSQXEVSA-N	322.434	0.959	0	1	DCAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H](C)[C@@]34CCN5CCC[C@H]1[C@@]5(C3)[C@@]24O	2356438438	GEUQIQIOEWRBOW-GBXVSWJRSA-N	321.417	0.924	0	1	DCAF	
C=CS(=O)(=O)N(Cc1ccc(C)cc1)[C@@H](CO)C(=O)OC	96020333	IDKJSKUKSRHFDE-ZDUSSCGKSA-N	313.375	0.804	0	3	DCAF	
CC(C)(C)C(=O)Oc1ccc(C[C@@H]2NC(=O)COC2=O)cc1O	3975798	UBKIHUOKXMNMLJ-JTQLQIEISA-N	321.329	0.928	0	1	DCAF	
CCCCCC(=O)O[C@@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	26852032	ITSOILKHOFNRKR-DDNMXHNFSA-N	318.366	0.708	0	1	DCAF	
Cc1cc2nc(Cl)n([C@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C	49016674	PBPXFLSTTJFFOD-LPWJVIDDSA-N	312.753	0.918	0	1	DCAF	
O=C1CSC[C@@H](c2nc3ccc(S(=O)(=O)O)cc3[nH]2)N1	587041722	FUOCLUHQUKEEAD-VIFPVBQESA-N	313.360	0.714	0	1	DCAF	
Fc1ccc(-c2nnc3nnc(N4CCOCC4)nn23)cc1	1772618144	JEZIOFIBIMNFRP-UHFFFAOYSA-N	301.285	0.557	0	1	DCAF	
CS(=O)(=O)c1cccc(-c2nc(S(C)(=O)=O)n[nH]2)c1	1857751159	QXLNAKGRZQVLMN-UHFFFAOYSA-N	301.349	0.279	0	1	DCAF	
COC1=N[C@](OC)(C(C)C)C(=O)N[C@@]1(O)[C@@H](O)c1ccccc1	14721639	GOQWKAOJTXJMMW-MAZHCROVSA-N	322.361	0.582	0	1	DCAF	biogenic
CCOC(=O)OC[C@H](CO)CCn1cnc2cnc(N)nc21	27089600	CQRWPNMDVKKDOV-VIFPVBQESA-N	309.326	0.580	0	1	DCAF	
Nc1nc2c(ncn2/C=C2\C[C@@]23CC[P@](=O)(O)OC3)c(=O)[nH]1	95543685	JFCZPOQIPQOUOE-RPTYSRGTSA-N	323.249	0.539	0	1	DCAF	
COc1cc(O)c2c(c1O)[C@@H](O)[C@H]1C[C@](C)(O)[C@H](O)C[C@@H]1C2=O	140548479	LNMXRONIHUOFQM-NQIXWEBMSA-N	324.329	0.474	0	1	DCAF	
O=c1cc2n(cc1O)CCN(S(=O)(=O)c1ccccc1)C2	1857610912	QYCRMNNHDUFITM-UHFFFAOYSA-N	306.343	0.758	0	1	DCAF	
CS(=O)(=O)c1ccc(-c2n[nH]c(S(C)(=O)=O)n2)cc1	1857751678	WMINZWLGAOUMBX-UHFFFAOYSA-N	301.349	0.279	0	1	DCAF	
CO[C@@H]1CO[C@H](Oc2cccc3c2NC(=O)CC3)[C@H](O)[C@@H]1O	2356407878	NSDGUUOFDZEZOW-JUDXGUMMSA-N	309.318	0.043	0	1	DCAF	
CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCNCC3)C(=O)O1	27409270	DFOCRULDBLHTOL-HNNXBMFYSA-N	303.362	0.836	0	1	DCAF	
CC[C@@H](C)[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O	27643416	YIXFYBYGKKXNGM-KCJUWKMLSA-N	314.363	0.563	0	1	DCAF	
O=c1[nH]/c(=C\c2cccs2)c(=O)[nH]/c1=C\c1cccs1	28013532	JZPNSRWFKPZIFU-OXAWKVHCSA-N	302.380	0.844	0	1	DCAF	
CN(C)CC(=O)NCCc1c[nH]c2ccc3c(c12)CCNC3=O	43062173	UKVMYPIDUCETTP-UHFFFAOYSA-N	314.389	0.674	0	1	DCAF	
Cn1cc(C2=C(N3CCOCC3)C(=O)NC2=O)c2ccccc21	49032896	OOVOLEKZFUHXFK-UHFFFAOYSA-N	311.341	0.878	0	1	DCAF	
Nc1nc(Cn2ccnc2)nc2c1nnn2C[C@@H]1CCCCO1	84688461	LJDJCOAWTJYWDV-JTQLQIEISA-N	314.353	0.617	0	1	DCAF	
CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1CNc1ccccc1	95584148	PYBCZACBPIQGQG-FPMFFAJLSA-N	305.334	0.298	0	1	DCAF	
O=C(CN1CCOCC1)N1[C@H](CO)[C@H]2c3ccccc3NC[C@H]21	95894784	GVKYFIVCVCOVFC-INMHGKMJSA-N	317.389	0.100	0	1	DCAF	
O=C1[C@H]2CC=CC[C@H]2C(=O)N1n1c(-c2ccccc2)n[nH]c1=O	102953442	GYYVITKSWGATRC-TXEJJXNPSA-N	310.313	0.826	0	1	DCAF	
C[C@H]1COc2cccc(N3CCC[C@H]3CO)c2S(=O)(=O)N1	95571092	ICNFFXZSOQOAPP-QWRGUYRKSA-N	312.391	0.707	0	3	DCAF	
CC(C)(C)N1C(=O)[C@@H]2[C@@H](CC[C@@H]3C(=O)C[C@@H](O)[C@@H](O)[C@H]32)C1=O	7998735	MTSVMLMUKIIFQW-IOJHDDLYSA-N	309.362	0.107	0	1	DCAF	
CC(=O)Nc1nc(Cc2nnc(S)n2NC(C)=O)cs1	28816916	UERHZBRVJFZGJV-UHFFFAOYSA-N	312.380	0.663	0	1	DCAF	
NC(=O)[C@H]1CN(c2ccc(N3CCCOCC3)c(F)c2)C(=O)O1	40860154	HEAVHUIRLVOPBK-CYBMUJFWSA-N	323.324	0.863	0	1	DCAF	
CS(=O)(=O)c1ccc2nc([C@@H](N)CP(=O)(O)O)[nH]c2c1	586920051	KCCZTAKWIHMQMT-ZETCQYMHSA-N	319.279	0.144	0	1	DCAF	
CC1(C)OC(=O)C(c2nc3ccc(-n4cnnn4)cc3[nH]2)=C1N	587255763	WBEQDKMJSTUKBQ-UHFFFAOYSA-N	311.305	0.544	0	1	DCAF	
O=C(O)[C@@H]1NC[C@@H]2c3nc4nc(O)nc(O)c4cc3CC[C@H]12	587556021	SJFVKHRHGJPWFF-KADJCCMJSA-N	302.290	0.138	0	1	DCAF	
COCn1cc([C@H]2N[C@H](C(=O)O)Cc3cccc(F)c32)nn1	962904182	NYBBNZMKVVDGLB-GXFFZTMASA-N	306.297	0.709	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@H](NC2CCOCC2)[C@H]1O	2356286871	ASTQBFTWOJAJRP-KCQAQPDRSA-N	314.426	0.436	0	1	DCAF	
CCCNC(=O)N[C@@H]1[C@H]2CO[C@@H](O2)[C@H](n2nc(C)cc2C)[C@@H]1O	2356297391	SYWROQGYRDRJQL-KSTCHIGDSA-N	324.381	0.235	0	1	DCAF	
CNC1=N[C@@H]2[C@H](F)[C@H](O)[C@@H]([C@@H](O)C(F)(F)F)O[C@@H]2S1	149019974	XRQHNBRZLDPIPJ-ABNYENBBSA-N	304.265	0.024	0	1	DCAF	
NS(=O)(=O)c1cccc2nc([C@@H]3CSCC(=O)N3)[nH]c12	587044285	YXQYWDAFHPHNIV-ZETCQYMHSA-N	312.376	0.114	0	1	DCAF	
COCC(=O)NC[C@@H]1OC[C@H](NC2CCC(F)(F)CC2)[C@H]1O	2356287312	GSYSIOSTPDYEAI-GMXVVIOVSA-N	322.352	0.045	0	1	DCAF	
C[C@H]1CCc2nn(CC(=O)NCCN3CCOCC3)cc2C1	20415905	OKULPQQPSSOOOO-ZDUSSCGKSA-N	306.410	0.456	0	3	DCAF	
CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1	4061330	DSHYZJIYRHCVOX-UHFFFAOYSA-N	315.358	0.957	0	1	DCAF	
NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CCCc1ccccc1	1857543509	DLLBJBOTMFWCHD-AWEZNQCLSA-N	317.389	0.602	0	1	DCAF	
CC(=O)Oc1ccccc1C(=O)OCC(=O)N1CCOCC1	27857992	FLVLUDPFVUXEFV-UHFFFAOYSA-N	307.302	0.628	0	1	DCAF	
CCCn1c(=O)c2[nH]c(-n3cccn3)nc2n(CCC)c1=O	40763191	ATPZFUSNEMDJAE-UHFFFAOYSA-N	302.338	0.892	0	1	DCAF	
Nc1nc(-n2cncn2)c2nnn(Cc3ccccc3F)c2n1	58603455	VKUZVOQBVAZHER-UHFFFAOYSA-N	311.284	0.572	0	1	DCAF	
CC(C)[C@@H]1C(=O)O[C@H]2[C@H](C)CN[C@H]2C(=O)NCCCCN1C	195346383	WAPNTUKKBCHLJJ-SYQHCUMBSA-N	311.426	0.373	0	1	DCAF	
CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC[C@H]1C=C[C@@H](N)C=C1)C(=O)O	238766360	AFBIDHYBVNNJGJ-PEDHHIEDSA-N	309.410	0.779	0	1	DCAF	
CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](OC(=O)C(C)(C)C)[C@@H]2O1	253754500	NDMSYNRWNQKWKS-APLZJWDSSA-N	304.339	0.174	0	1	DCAF	
COc1cc2nc(N3CCC[C@@H](N)C3)nc(N)c2cc1OC	420119782	NZORUWSOGKMFNY-SECBINFHSA-N	303.366	1.157	0	1	DCAF	
COC(=O)C[C@@H](C(=O)OC)c1ccc2c(O)nc(O)nc2n1	587560215	YEMOWDGHCUPBCN-SSDOTTSWSA-N	307.262	0.256	0	1	DCAF	
CC1=N/C(=C\c2ccc(OCC(=O)O)cc2)C(=O)N1CC(=O)O	1772593740	BDICXAGFABWTRI-SDQBBNPISA-N	318.285	0.836	0	1	DCAF	
CC[C@H](C)CCC[C@H](C)C(=O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	2356733570	HCEJBKLMJCOIHX-ZDDLAMDLSA-N	304.383	0.821	0	1	DCAF	
O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCCC3)[C@H](O)[C@H]2O1)NC1CC1	2356305071	PRANUJROIQXYLC-QZLJAVCYSA-N	324.421	0.473	0	1	DCAF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NCc3cccnc3)[C@@H]2O)c1	2356604103	SQRRSSRNOOSDDE-YXMSTPNBSA-N	316.361	0.402	0	1	DCAF	
COc1ccc2c3c1O[C@@H]1C[C@H](O)C=C[C@@]31[C@H](O)N(C)CC2	2356782433	FDOLQMMDYXRCEY-AQMVCYDESA-N	303.358	0.821	0	1	DCAF	
O=S1(=O)c2ccc(N3CC[C@H](O)C3)cc2O[C@H]2CCN1C2	96019215	JCGFYEKBRQPQII-RYUDHWBXSA-N	310.375	0.413	0	3	DCAF	
OC[C@@H]1[C@@H]2CO[C@H]3[C@H]2O[C@H]1[C@H]3n1cnc2c(Cl)ncnc21	253633102	DKBUEWAGGHLTBQ-SBGSGKLMSA-N	308.725	0.425	0	1	DCAF	
CCCC(=O)OC[C@@H]1O[C@H](n2cc(F)c(O)nc2=O)C[C@H]1O	254143338	HJDPVVLZVFWYGR-UTLUCORTSA-N	316.285	0.080	0	1	DCAF	
O=S(=O)(c1ccc2c(c1)CN[C@@H](CF)C2)N1CCOCC1	13581939	AGLDBDVKFJFGQN-CYBMUJFWSA-N	314.382	0.691	0	1	DCAF	
Cn1cc(CN2CCC[C@@H](Cn3cc(CCCO)nn3)C2)cn1	19812333	NLHDBPXRGJVWKT-CQSZACIVSA-N	318.425	0.849	0	1	DCAF	
C[n+]1ccc(N[C@H]2C(=O)N3[C@H]2SC(C)(C)[C@@H]3C(=O)O)cc1	27525438	SOSLTVKKLIDCOY-NHCYSSNCSA-O	308.383	0.439	0	1	DCAF	
CCN(C)c1nc(N)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)S1	27622737	SZTQIINOWFXPOD-IWSPIJDZSA-N	324.410	0.222	0	1	DCAF	
CC1(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)CC1	33824056	RVLRTJLYUJZKEO-LBPRGKRZSA-N	300.380	0.939	0	1	DCAF	
CC1(C)O[C@@H]2O[C@H]([C@H](O)CO)[C@@H](OC(=O)C3CCCC3)[C@@H]2O1	253749705	HDNFFDDECSKUTB-SSKLVLDBSA-N	316.350	0.318	0	1	DCAF	
CC(=O)N1CCN(CC(N)=O)C[C@H](COc2ccccc2)C1	299851141	ZPUQGBPZBNXFCZ-AWEZNQCLSA-N	305.378	0.331	0	1	DCAF	
CNC(=O)[C@H]1C[C@@H]1c1nc2ccc(S(=O)(=O)N(C)C)cc2[nH]1	587236798	ZXTXPMBPGFIFRC-UWVGGRQHSA-N	322.390	0.663	0	1	DCAF	
CC(=O)N[C@@H](CSCc1nc(C)c(CO)nc1C)C(=O)O	653771414	UAVANFFLSCJVSC-LBPRGKRZSA-N	313.379	0.408	0	1	DCAF	
COCC1=C(C(=O)OC)[C@@H](c2cccc(O)c2)NC(=S)N1	1857647924	XYAHZCULXPPNTI-GFCCVEGCSA-N	308.359	0.985	0	1	DCAF	
CC[C@H](C)CCC[C@H](C)C(=O)O[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	2356733569	HCEJBKLMJCOIHX-YTTQYIQMSA-N	304.383	0.821	0	1	DCAF	
COc1cccc(C=C[C@H](O)[C@H](O)[C@H](O)[C@@H](C)OC)c1CO	2356756037	ODQVGZIJMRNPQK-SUZRMVIJSA-N	312.362	0.318	0	1	DCAF	
CCN(CC)[C@@H]1[C@H]2OC[C@@H](O2)[C@@H](NCc2ccccn2)[C@H]1O	2356859261	SSRXNARUSMKOPG-LJIZCISZSA-N	307.394	0.366	0	1	DCAF	
Cc1c(C(=O)c2ccccc2)n(COCCO)c(=O)[nH]c1=O	6520574	MNXHOTLNIMLCRX-UHFFFAOYSA-N	304.302	0.042	0	1	DCAF	
CC(C)CC(=O)O[C@H]1[C@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	26851333	AZOOEWLTPKNPLI-KHAFSYESSA-N	304.339	0.174	0	1	DCAF	
CC#CCOc1ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)N)cc1	145169678	ICRPFNAYMHOFGW-MFKMUULPSA-N	305.334	0.040	0	1	DCAF	
OC[C@@H]1[C@@H]2CO[C@@H]3[C@H]2O[C@H]1[C@@H]3n1cnc2c(Cl)ncnc21	253633103	DKBUEWAGGHLTBQ-VEDJNLDQSA-N	308.725	0.425	0	1	DCAF	
Cn1cc(CN2CC[C@H]3O[C@H](C(=O)NC4CC4)CC[C@H]32)cn1	299843742	XKSBUZMFSBUBAV-KFWWJZLASA-N	304.394	0.821	0	1	DCAF	
OC[C@H](O)[C@H](O)c1nc2c(Br)cnc(Cl)c2[nH]1	586891329	QBLKCMMJDALTGF-FFWSUHOLSA-N	322.546	0.760	0	1	DCAF	
NS(=O)(=O)Cc1ccc(-c2nc3c(O)nncc3[nH]2)cc1	586930161	NFLIRXCHTAMTRQ-UHFFFAOYSA-N	305.319	0.514	0	1	DCAF	
O=C1N[C@H](Cn2nc3ccccn3c2=O)N[C@@H]2C[C@H](F)CC[C@@H]12	618013312	QMHMDUNJJFOUTF-DDHJBXDOSA-N	319.340	0.048	0	1	DCAF	
COC(=O)[C@@H]1CC2=C(CN1C(=O)CCC(=O)O)N(C(C)C)[CH]N2	2356858702	QZDGXQRYCUQCJF-NSHDSACASA-N	324.357	0.270	0	1	DCAF	
CN(Cc1ccccc1)C(=O)c1nc[nH]c1C(=O)N(C)CCO	169305102	LEOKQGFBVMIOSA-UHFFFAOYSA-N	316.361	0.746	0	3	DCAF	
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNC[C@H]12	29571689	FGHZJFKRQUTGKG-SNVBAGLBSA-N	314.267	0.918	0	1	DCAF	
Cc1ccc(-c2cn([C@@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)[nH]c2=O)s1	27525947	VKQMRHFTBNLVND-FOGDFJRCSA-N	324.358	0.214	0	1	DCAF	
CSc1nc2c(C)nsc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	27861389	PAGGYHJQVZRZGF-BUJSFMDZSA-N	317.392	0.135	0	1	DCAF	
CSCCNC(=O)C[C@@H]1C(=O)N[C@@H](c2ccccn2)N[C@H]1C	618014338	UAEFKPYWAXMJJK-MJVIPROJSA-N	322.434	0.674	0	1	DCAF	
COc1ccc2c3c1O[C@@H]1C(=O)[C@@H]4O[C@@H]4[C@@H]4[C@@H](C2)N(C)CC[C@]314	299805776	CZFLZQNGKYPMPO-ALTKGGRVSA-N	313.353	0.921	0	1	DCAF	
CN(C)C(=O)c1ccc2nc(CCOCCOCCN)[nH]c2c1	587245863	FSCLUUWBISAYAQ-UHFFFAOYSA-N	320.393	0.799	0	1	DCAF	
CN1CCc2cnn(C)c2[C@]12CCC[C@@H]1[C@@H](C(=O)O)NC[C@@H]12	963954444	KIWMDNBIKJIFBX-WFGGJUAMSA-N	304.394	0.576	0	1	DCAF	
COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31[C@@H](O)CN(C)C2	15266133	YLFKDWVECRVHGB-YSLLHCQFSA-N	303.358	0.821	0	1	DCAF	
CN(C)CCNC(=O)N1CCN(C(=O)c2ccccc2)CC1	26155576	CIHLFIILMFTQRN-UHFFFAOYSA-N	304.394	0.716	0	1	DCAF	
COC(=O)Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12	29047329	SCOJVXJJOGTGNZ-UHFFFAOYSA-N	314.186	0.980	0	1	DCAF	
O=C(O)CSc1ccc(C(=O)N[C@@H]2CCCCNC2=O)cn1	45298396	PRJMXHXQDULZIP-SNVBAGLBSA-N	323.374	0.657	0	1	DCAF	
O=C(Nc1ccccc1O)c1nc[nH]c1C(=O)N1CCOCC1	96910866	QIMMPHXQNFYTPK-UHFFFAOYSA-N	316.317	0.840	0	1	DCAF	
NCc1cc(=O)c2cc(C(=O)N3C[C@@H](O)[C@H](F)C3)ccc2o1	1857562146	CJRCSDIDIOQTHD-DGCLKSJQSA-N	306.293	0.407	0	1	DCAF	
COC(=O)c1cc(O)cc2oc(C[C@H](C)O)c(CO)c(=O)c12	2356322726	AJFJHVAIVJZVEW-ZETCQYMHSA-N	308.286	0.701	0	1	DCAF	
CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](Cc1ccccc1)C(N)=O	4902357	ZZLDZPJNDYTWFK-HUUCEWRRSA-N	319.405	0.750	0	3	DCAF	
CNC(=O)COc1ccccc1OC[C@@H](O)[C@H](C)NC(C)C	28768928	MBGUZDMWWBKRGE-QWHCGFSZSA-N	310.394	0.938	0	1	DCAF	
Cc1ccc2c(=O)c(C(=O)NN3CCN(C)CC3)c[nH]c2n1	28526608	PFSDRKNZQWWEQU-UHFFFAOYSA-N	301.350	0.124	0	1	DCAF	
CS(=O)(=O)N[C@@H]1CO[C@@H]2[C@H](OCc3ccccc3)CO[C@@H]21	2356849677	PLPBUNDUOVXZAE-AAVRWANBSA-N	313.375	0.287	0	1	DCAF	
CC(C)(C)c1cn([C@H]2C[C@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	5950588	LLAYHABBEHJNRR-IVZWLZJFSA-N	300.380	0.191	0	1	DCAF	
CN(C[C@@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2)C(C)(C)C	169319479	OCXQBHBTMQQSLR-BMFZPTHFSA-N	323.433	0.977	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)[C@@H](O)c1ccccc1	169355011	VXRTUXGMCSLHLX-VJTDZRGJSA-N	312.325	0.558	0	1	DCAF	
C=Cc1c(Sc2ccccc2)n(OCCO)c(=O)[nH]c1=O	103185101	WOSWLTHADJVQHW-UHFFFAOYSA-N	306.343	0.752	0	1	DCAF	
CN1NC(=O)[C@]2(C)S[C@]3(C(=O)Nc4ccccc43)[C@@H]2C1=O	2356563366	ZGYVKWFYQSKYHC-FZQKWOKYSA-N	303.343	0.459	0	1	DCAF	
C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3[C@H](O)C[C@H](O)[C@]3(C)[C@H](OC(C)=O)[C@@H]12	14820332	ROZRLLOAWQAIAR-DNXCCXQZSA-N	324.373	0.804	0	1	DCAF	biogenic
CN(C)S(=O)(=O)CCc1nc2cc3nc(O)[nH]c3cc2[nH]1	586931420	CEWITMVWJNECOT-UHFFFAOYSA-N	309.351	0.579	0	1	DCAF	
COC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)CC(=O)O	28009368	LLFTWBBVRSIOCK-QWRGUYRKSA-N	300.355	0.417	0	1	DCAF	
CC(=O)O[C@@H]1C[C@@H]2[C@H](O)[C@H](C)[C@@]34CCN5CCC[C@@H]1[C@@]5(C3)[C@]24O	2356438440	GEUQIQIOEWRBOW-MEIZPJFJSA-N	321.417	0.924	0	1	DCAF	
CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@H](O)[C@H]12	2356568271	JFNXUTBBANKVMU-HDGVANAFSA-N	323.389	0.378	0	1	DCAF	
C/C(=C\C=C/[C@H](C)C(=O)O)[C@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O	85661247	VZFRNCSOCOPNDB-KVYMNOBMSA-N	311.334	0.973	0	1	DCAF	endogenous,in-man
O=C(OC1CCOCC1)[C@H]1C[C@]2(CN1)C(=O)Nc1ccccc12	95577682	HIOAPSYSJQPIRC-RHSMWYFYSA-N	316.357	0.961	0	1	DCAF	in-vitro
O=C1C=C2C=C[C@@H](O)C[C@]2([C@@]23C=C[C@H](O)C[C@H]2CC(=O)O3)O1	238771098	NOOSYYOKYXJNMX-KSMPYDNASA-N	304.298	0.152	0	1	DCAF	
NC(=O)c1cnn2c(=O)cc(-c3ccc4c(c3)OCCO4)[nH]c12	653624599	JUGXVAPLMNESKU-UHFFFAOYSA-N	312.285	0.560	0	1	DCAF	
COc1cc2c3c(c1)O[C@](C)(CC(=O)NCC(=O)O)[C@@H](C2)C3=O	587431110	YUZZVUOIMVCNFM-MGPLVRAMSA-N	319.313	0.792	0	1	DCAF	
NC1=NC(=O)/C(=C2/CCNC(=O)c3[nH]cc(Br)c32)N1	115662725	BGQVVTJSMBYUHC-QPJJXVBHSA-N	324.138	0.066	0	1	DCAF	
CCc1c(O)nc(SCC(=O)NC[C@H]2CCCO2)nc1O	5129449	HIZAUROMZNALTR-MRVPVSSYSA-N	313.379	0.838	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2CCN(C#N)C2)nn1Cc1ccccn1	1857533954	AZFOKQFMOPFJSH-CQSZACIVSA-N	310.361	0.920	0	1	DCAF	
CC(=O)O[C@@H]1CC(C)=C2C(=O)C=C(CO)[C@@H]2[C@@H]2OC(=O)[C@@H](C)[C@H]21	13338644	QVZHTQXGRRFBCE-FJPPUBRRSA-N	320.341	0.934	0	1	DCAF	biogenic
CN1C(N)=NCC[C@@H]1c1c2c(=O)cc[nH]c2n2c(N)nccc12	14827624	HYNQVSLCZOFSKX-MRVPVSSYSA-N	311.349	0.449	0	1	DCAF	biogenic
O[C@H]1[C@H](O)CO[C@@H](Oc2cc3ccccc3cc2S)[C@@H]1O	28825524	FJQZYDLVAXTBOH-KAOXEZKKSA-N	308.355	0.946	0	1	DCAF	
Cn1cc(C(=O)NCC(F)(F)F)c(OS(C)(=O)=O)n1	103290601	PXXHCVMQAYNVTN-UHFFFAOYSA-N	301.246	0.051	0	1	DCAF	
COc1ccc(/C=C\C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1O	238757833	CMUANLUVCDUDGB-NWPZZWLHSA-N	323.301	0.848	0	1	DCAF	
N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](O)C[C@H]1C(=O)O	261499112	XMEUQXQNFRSXLF-QKCSRTOESA-N	317.345	0.084	0	1	DCAF	endogenous,in-vitro
O=C1CN2C(=NN1)COc1ccc(NCC3CCNCC3)cc12	299839951	UCGLXXXJSFDVLH-UHFFFAOYSA-N	315.377	0.740	0	1	DCAF	
COC(=O)c1cccc2nc([C@H]3[C@H](C(=O)O)[C@@H]3C(=O)O)[nH]c12	587970647	MAJBBXHOXPAJOZ-PSVAKVPMSA-N	304.258	0.848	0	1	DCAF	
COCCn1c(=O)c(NCCC(C)C)c2n(c1=O)C[C@@H](C)N2	82206982	KADQMBMZGXKOMP-LLVKDONJSA-N	310.398	0.928	0	1	DCAF	
CN1C[C@@H]2OC(=O)c3cc4c(cc3[C@]23C=C[C@@H](O)C[C@H]13)OCO4	238733899	YMULCYGIAHPJSE-HNOLUEMASA-N	315.325	0.827	0	1	DCAF	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@H]1C5	1880	UQCNKQCJZOAFTQ-VZEFYGNVSA-N	301.342	0.745	0	1	DCAF	
COCC(=O)NC[C@H]1CN(c2ccc(C(C)=O)cc2)C(=O)O1	11524501	JYXCLNQXYKILKY-ZDUSSCGKSA-N	306.318	0.977	0	1	DCAF	
CC(=O)OCC1=CC=C[C@]2(C)CC(=O)[C@](O)([C@@H](O)C(C)=O)C[C@H]12	13301447	JIUVKCBCJDBPJJ-XBVQOTNRSA-N	322.357	0.712	0	1	DCAF	biogenic
OC[C@H]1O[C@@H](c2scc3c(=S)[nH]cnc23)[C@H](O)[C@@H]1O	34644505	WNIQCHQWBKTBCU-ZOQUXTDFSA-N	300.361	0.508	0	1	DCAF	
C[C@@H](NC(=O)c1coc(-c2ccc3c(c2)OCO3)n1)C(N)=O	82083240	XOZDUXMDROHGHK-SSDOTTSWSA-N	303.274	0.674	0	1	DCAF	
COC(=O)Cn1c(=O)c(NCCC(C)C)c2n(c1=O)C[C@H](C)N2	82207070	ZYJXWIZMFVWLDU-JTQLQIEISA-N	324.381	0.455	0	1	DCAF	
CN1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)NC3CCC3)CC[C@@H]21	95887710	JDRFUATZRDBDCA-CBBWQLFWSA-N	312.410	0.284	0	1	DCAF	
Cc1oc(CNS(C)(=O)=O)cc1-c1nc2ccnc(N)c2[nH]1	586945540	HWMHPWDTJGIXMO-UHFFFAOYSA-N	321.362	1.158	0	1	DCAF	
O=C1N[C@@H]2CCCC[C@H]2N[C@H]1Cn1nc(-c2ccco2)oc1=O	618013055	BJRTXZKOSPQHRR-MXWKQRLJSA-N	318.333	0.496	0	1	DCAF	
C[C@H](CCCC[C@H](O)CC(=O)O)O[C@@H]1O[C@H](C)[C@H](O)C[C@@H]1O	2356345643	WNUSOZJRAZSLBP-GPVWGEJLSA-N	320.382	0.644	0	1	DCAF	
CC[C@H](C)[C@](O)(CCO)C(=O)O[C@H]1CCN2CC=C(CO)[C@H]12	2356587836	ZETUNZGCNKKTSH-YYWXWVFPSA-N	313.394	0.064	0	1	DCAF	
CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2[C@@H](CCN2C)N1C	2356856580	SBJBSYBCIFTZPV-NFAWXSAZSA-N	310.442	0.138	0	1	DCAF	
CCNC(=O)N1CCC[C@@H](O)[C@@H](NC(=O)c2ccc(O)cc2)C1	2356875906	ZTYDTASAFCSDBY-UONOGXRCSA-N	321.377	0.677	0	1	DCAF	
N=C(N)NCCC[C@H]1C(=O)N(C(=O)c2cccs2)[C@@H]1C(=O)O	13860490	CQOOFDORTITLOU-APPZFPTMSA-N	324.362	0.063	0	1	DCAF	
CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15120457	RMMXLHZEVYNSJO-FZYCUISASA-N	316.394	0.496	0	1	DCAF	endogenous,in-man
CCCN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21	26501759	SGNMDWWVUFZKHH-QMMMGPOBSA-N	324.449	0.614	0	1	DCAF	
COC(=O)[C@@]1(O)c2c(oc3cc(C)cc(O)c3c2=O)CC[C@H]1O	72107454	YZMBEUQMDLBCDY-BZNIZROVSA-N	320.297	0.475	0	1	DCAF	in-vitro
O=C(O)C[C@H]1C=C[C@H](NC(=O)c2ccccc2F)[C@H](CO)O1	95677696	QPJNNDOFKLWHFX-ICCXJUOJSA-N	309.293	0.715	0	1	DCAF	
O=C1CNC[C@@H]2[C@@H](c3ccc(Br)cc3)[C@H](CO)N12	95795175	CPZPDKPINUWRBY-NTZNESFSSA-N	311.179	0.708	0	1	DCAF	
COC(=O)CC[C@H](N)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587259275	IEAUKSIROXWPOC-QMMMGPOBSA-N	312.351	0.163	0	1	DCAF	
Cc1nccc(C[C@@H]2[C@H](NC3CCOCC3)C[C@@H](O)[C@H]2CO)n1	2356723242	BWEIPIYTKZSENB-MWDXBVQZSA-N	321.421	0.454	0	1	DCAF	
COc1ccc([C@H]2NC(=O)C[C@H]2C(=O)N2CCOCC2)cc1	206025343	FUJWDPOJHCXQHU-UKRRQHHQSA-N	304.346	0.731	0	3	DCAF	
COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@](C)(O)[C@@H]1O	14442076	XSUHWPFITUMCFA-GUTXKFCHSA-N	306.270	0.511	0	1	DCAF	biogenic
Cc1cn([C@@H]2CC=C(P(=O)(O)O)O[C@@H]2C)c(=O)[nH]c1=O	28763789	JTNJURZNNVOYIC-HTQZYQBOSA-N	302.223	0.214	0	1	DCAF	
OC[C@H]1CC(n2cnc3c(NC4CC4)ncnc32)C[C@H]1CO	40753737	NFLGIQTXCOLWOC-DHHPTOIESA-N	303.366	0.953	0	1	DCAF	
COc1ccc(C2=NN(CN3CCNCC3)C(=O)CC2)cc1	49853475	JIEULHFKIHBLIX-UHFFFAOYSA-N	302.378	0.884	0	1	DCAF	
COc1ccc2cccc(CN3C[C@H](O)[C@H](O)[C@H]3CO)c2n1	64527039	HKROLZSPYKPSJZ-DVOMOZLQSA-N	304.346	0.142	0	1	DCAF	
COc1cc(OC)c(S(=O)(=O)N(C)C)cc1NC(C)=O	73258968	RUKCRMPDKINKRM-UHFFFAOYSA-N	302.352	0.913	0	1	DCAF	
CCc1nc(C(=O)N[C@@H](C)C(=O)N2CCCNCC2)cs1	82070698	GGISQHWKRBWSII-JTQLQIEISA-N	310.423	0.646	0	1	DCAF	
Nc1ccc(S(=O)(=O)N2N=Cc3c(F)cccc3B2O)cc1	195058390	PRGQNDJJHHEAAW-UHFFFAOYSA-N	319.126	0.134	0	1	DCAF	
NS(=O)(=O)c1ccc2nc(C[S@@](=O)CC3CC3)[nH]c2c1	586958065	CWTSATDZQZRQTF-IBGZPJMESA-N	313.404	0.869	0	1	DCAF	
CC(=O)NC=CSC1=C(C(=O)O)N2C(=O)[C@H]([C@H](C)O)[C@H]2C1	2356538775	PRPNUZWHFGSGRV-SKWCMTHISA-N	312.347	0.235	0	1	DCAF	
COC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](N)CC(C)C	2356713316	FEQGKTYBQUKDOW-VXGBXAGGSA-N	315.414	0.180	0	1	DCAF	
Cc1nn(C)c2c(=O)[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc12	28101357	SDOFIUNJBAYWOZ-UHFFFAOYSA-N	320.330	0.879	0	1	DCAF	
CC(=O)OCCOCN1c2ccccc2C(O)=NS1(=O)=O	32067161	KSFOQMCFCQNJLW-UHFFFAOYSA-N	314.319	0.593	0	1	DCAF	
CC(C)=CC[n+]1cnc2c(ncn2[C@H]2CC[C@@H](CO)O2)c1N	49918286	WWQZHZXCCNVZSN-NWDGAFQWSA-O	304.374	0.937	0	1	DCAF	
CCC(CC)CNc1c2n(c(=O)n(CCN)c1=O)[C@@H](C)CN2	82211893	DQQOIKVCJLYLHA-JTQLQIEISA-N	309.414	0.803	0	1	DCAF	
COc1cc2c(cc1OC)[C@H]1[C@H]3C(=C[C@H](O)[C@@H]1O)[C@@H](O)CN3C2	238759663	BBMBFCIYMSUKHW-XBJNOIPFSA-N	319.357	0.008	0	1	DCAF	
Cc1nc2[nH]c([C@H](O)[C@@H](O)CO)nc2cc1Br	586888400	KFWBBASCUHLRFJ-JGVFFNPUSA-N	302.128	0.415	0	1	DCAF	
N[C@@H](N=O)c1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1	586930064	NZBUKUYCNOLCIC-NSHDSACASA-N	320.334	0.929	0	1	DCAF	
Nc1nc(O)c2nc(Cc3ccc(C(=O)O)cc3N)[nH]c2n1	587248890	AXRFKIFDMFFEEB-UHFFFAOYSA-N	300.278	0.512	0	1	DCAF	
Cc1c(S(=O)(=O)N2CCC3(CC2)OCCS3)cnn1C	1857564000	XCDCEQFXGLOGMG-UHFFFAOYSA-N	317.436	0.973	0	1	DCAF	
COc1cc2oc(=O)ccc2cc1[C@H](O)[C@@H](O)C(=O)C(C)(C)O	2356340726	WHMUEJXPAUEKOX-UONOGXRCSA-N	322.313	0.536	0	1	DCAF	
C[C@]12C3=CC(=O)OCC3=C[C@H]3OC(=O)[C@@](C)([C@@H](O)[C@H]4O[C@H]41)[C@H]32	6032363	UBQJSYFOVWBSFP-XUBUYMCTSA-N	304.298	0.106	0	1	DCAF	
Cc1cc(N)c2c(c1)C(=O)C[C@]1(C=C(C(=O)O)OCC1=O)O2	587407150	AJAHRGABLJTJON-OAHLLOKOSA-N	303.270	0.849	0	1	DCAF	
COc1cc(O)c2c(c1O)C(=O)[C@H](C[C@H](C)O)[C@H](CO)C2=O	13459699	NIAPVSNRQAJRSB-RNJXMRFFSA-N	310.302	0.481	0	1	DCAF	biogenic
CN1CCN(c2cc(NC(=O)CCCC(=O)O)ncn2)CC1	1857656730	YJJYRUYCVGMXBR-UHFFFAOYSA-N	307.354	0.422	0	1	DCAF	
Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC3CCOCC3)[C@@H]2O)n1	2356294163	ANDZHHXMVXHKQX-YXMSTPNBSA-N	323.393	0.294	0	1	DCAF	
Nc1ncnc2c1ncn2[C@H]1O/C(=C(/F)Cl)[C@@H](O)[C@H]1O	49014199	XGUNXKSUYDVKHT-LQMZQGMSSA-N	301.665	0.037	0	1	DCAF	
C[C@@H]1c2ncc(Cn3cncn3)n2CCN1C(=O)[C@H]1CCCO1	96070173	KDHCFSRQGHUKGW-DGCLKSJQSA-N	316.365	0.605	0	1	DCAF	
CN[C@H](c1cccnc1)c1nc2ccc(S(N)(=O)=O)cc2[nH]1	587226343	POYRCYKLHVDKMJ-CYBMUJFWSA-N	317.374	0.914	0	1	DCAF	
COC(=O)c1ccc2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2c1	586929730	HXMOHNSUHARBDT-UHFFFAOYSA-N	320.330	0.992	0	1	DCAF	
COC(CNC(=O)[C@H]1C(=O)c2cccc3c2N(CC3)C1=O)OC	957743299	ZFRLQCZUNBHUKT-GFCCVEGCSA-N	318.329	0.123	0	1	DCAF	
CC1(C)OC[C@H]2O[C@@]3([C@H](O)CCO)OC(C)(C)O[C@@H]3[C@@H]2O1	5963766	LMYGIECOUAXPCD-GIBVNIFISA-N	304.339	0.128	0	1	DCAF	
CCCS(=O)(=O)NCCNC[C@H](O)COc1ccccc1	28264764	KNEWTTUECCKTOK-ZDUSSCGKSA-N	316.423	0.345	0	1	DCAF	
CC1=CC(=O)N(n2c(Cc3ccc(Cl)cc3)n[nH]c2=O)C1=O	1647721	ZCBVSOCWVLHPNA-UHFFFAOYSA-N	318.720	0.767	0	1	DCAF	
O[C@H]1[C@H](n2ccnc2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1cccnc1	2356297362	SCBNAPCEARDTEE-FQKPHLNHSA-N	302.334	0.094	0	1	DCAF	
O[C@@H]1[C@H](NCc2cccnc2)[C@H]2CO[C@@H](O2)[C@H]1n1ccnc1	2356297364	SCBNAPCEARDTEE-QMIVOQANSA-N	302.334	0.094	0	1	DCAF	
Cc1csc2nc(=O)c(C(=O)NC[C@H]3CCCO3)c(O)n12	103728887	QCIQVAMQGBYWPU-MRVPVSSYSA-N	309.347	0.679	0	3	DCAF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@]3(CC2=O)C(CO)=C[C@@H](O)[C@@H]13	2356755045	CTKLVKWVJNHUGO-POOJBGORSA-N	322.357	0.664	0	1	DCAF	
CN1[C@H](CCC(=O)Nc2ccccc2)CNC(=O)[C@H]2NCC[C@H]21	2356820389	FKKIGEIUVVCYBH-FMKPAKJESA-N	316.405	0.566	0	1	DCAF	
Cc1nc2[nH]c([C@@H](O)[C@H](O)CO)nc2cc1Br	586888401	KFWBBASCUHLRFJ-SFYZADRCSA-N	302.128	0.415	0	1	DCAF	
O=C(O)CC[C@H](NC(=O)Sc1cc[n+]([O-])cc1)C(=O)O	13795329	QDXREBVEZNKHQS-QMMMGPOBSA-N	300.292	0.440	0	1	DCAF	
O=C(O)c1nonc1NCn1nnnc1-c1ccc(F)cc1	1857592989	YENIIRGCWKDQSV-UHFFFAOYSA-N	305.229	0.630	0	1	DCAF	
O=Cc1ccc([C@@H](O)[C@@H](O)CO)n1CCc1ccc(O)cc1	2356718221	OFBWCUWERYAJIG-JKSUJKDBSA-N	305.330	0.636	0	1	DCAF	
COC(=O)[C@@H]1[C@H](O)C(C)=CO[C@H]2Oc3cccc(O)c3C(=O)[C@H]21	2356720564	CVSKSSNNXWXUSO-VLXAULBPSA-N	320.297	0.994	0	1	DCAF	
CC=C(C)C(=O)O[C@H](C=C[C@H](O)[C@H](C)O)[C@H](O)CCC(=O)O	2356855093	QZCLJZCJRUNWFO-WUHRBBMRSA-N	316.350	0.388	0	1	DCAF	
O=C(O)C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	95677697	QPJNNDOFKLWHFX-ZWKOPEQDSA-N	309.293	0.715	0	1	DCAF	
CCC[C@@]1(C(=O)OC)N[C@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	169295780	VKWUBLVZBOKIQT-DSZLRUIBSA-N	320.345	0.867	0	1	DCAF	
O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccsc2c1=O	36473368	DRGQVWXARJJFRN-NEPJUHHUSA-N	307.375	0.530	0	1	DCAF	
COC(=O)CNc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C	82203761	OXYQWOCKXBPBCG-SNVBAGLBSA-N	307.354	0.072	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccncc1	169355071	RGTBYNJLXMRUQN-QQKNPXLJSA-N	309.325	0.780	0	1	DCAF	
CCS(=O)(=O)N1C[C@H]2OCCN(Cc3ccco3)C[C@@H]2C1	299843271	PPZRSEDHTJGYJV-TZMCWYRMSA-N	314.407	0.762	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2cccc(OC(F)(F)F)c2[nH]1	586884894	BBAAXUKAKKXJTF-YUMQZZPRSA-N	306.196	0.940	0	1	DCAF	
CCC[C@H](O)C/C=C/[C@@H](O)CCCC(=O)OC[C@@H](O)CO	1857592404	CUOKNSVYRXIMDF-DQHJZZHNSA-N	304.383	0.521	0	1	DCAF	
Cn1cc2c(nc(=NCCCN)n3nc(-c4ccco4)nc23)[nH]1	1857620305	YDRVZQLLKIIEER-UHFFFAOYSA-N	312.337	0.454	0	1	DCAF	
O=C(N[C@@H]1[C@H](c2ccncc2)C[C@@H](O)[C@H]1O)C1CCOCC1	2356461459	HGHVXTNWBJQJNK-GBJTYRQASA-N	306.362	0.202	0	1	DCAF	
CCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CSC(C)(C)C	27983721	BGDHMTHZUXCTAB-AEJSXWLSSA-N	306.428	0.274	0	1	DCAF	
COC(=O)[C@]12Oc3cccc(O)c3C(=O)[C@@H]1[C@H](O)C[C@@H](C)[C@H]2O	2356665808	OFCZYAPTCLNKHM-ASGLFECBSA-N	322.313	0.257	0	1	DCAF	
CCOC(=O)C1=CNS(=O)(=O)N[C@@H]1CCc1ccccc1	61958909	LMCURLAXLJSFPH-CYBMUJFWSA-N	310.375	0.872	0	3	DCAF	
Cc1cc(O)c(C(N)=O)c2nc(-c3nc(CO)ncc3O)oc12	13378945	DPUXBYFNGWRIKJ-UHFFFAOYSA-N	316.273	0.596	0	1	DCAF	biogenic
CC[C@H]1Cn2c(c(NCC3CC3)c(=O)n(CCOC)c2=O)N1	82207760	OOKAUMPAKQZJQD-NSHDSACASA-N	308.382	0.682	0	1	DCAF	
N[C@@H](C[C@@H](CCNC(=O)OCc1ccccc1)C(=O)O)C(=O)O	95595363	FOWLPLJQDVNWOP-NEPJUHHUSA-N	324.333	0.806	0	1	DCAF	
COc1ccc2c(c1)n(O)c(NCCN1CCCCC1)n[n+]2=O	377799892	YUPAFRNNCLAUSX-UHFFFAOYSA-N	320.373	1.095	0	1	DCAF	
Nc1ncnc2c1nc(-c1ccco1)n2[C@@H]1SC[C@@H](O)[C@H]1O	653865347	MRKYHMVZKAUGEW-CIQYLNAISA-N	319.346	0.636	0	1	DCAF	
Nc1ccnc2[nH]c(CCc3ccc(S(N)(=O)=O)cc3)nc12	586930452	UBDLGQAYZVFHKZ-UHFFFAOYSA-N	317.374	0.973	0	1	DCAF	
Cc1c(O)ccc2c1[C@@H](CCC(=O)C(=O)O)N[C@H](C(=O)O)C2	963487174	BZNYWWLJQCXLSH-ZJUUUORDSA-N	307.302	0.775	0	1	DCAF	
CC(C)[C@](O)(CC(=O)OCC1=CCN2CC[C@H](O)[C@@H]12)[C@@H](C)O	2356485457	HSLNGMXZIPFAKH-WXYCVUISSA-N	313.394	0.063	0	1	DCAF	
Cc1c(/C=C/c2ccccc2)n(COCCO)c(=O)[nH]c1=O	6520571	GRMHFNIUCCXKAG-BQYQJAHWSA-N	302.330	0.982	0	1	DCAF	
CCN1CCN(C(=O)[C@H](C)n2ncn3cccc3c2=O)CC1	20467247	GTMMDLSAIVODAT-LBPRGKRZSA-N	303.366	0.221	0	1	DCAF	
C[C@@H]1O[C@H](OCCCCCC[C@H](O)CC(=O)O)[C@H](O)C[C@H]1O	2356668848	DGLIIKDKPYKHDK-WHPHWUKISA-N	320.382	0.646	0	1	DCAF	
CC(=O)Nc1ccc(OC(=O)CNC(=O)[C@@H](N)C(C)C)cc1	28123946	DZTYYXXTBALIDA-AWEZNQCLSA-N	307.350	0.650	0	1	DCAF	
COC(=O)C[C@@H]1CC[C@@H](NC(=O)NC2CCCC2)[C@@H](CO)O1	199225738	KQPHPPFDPABVBI-YNEHKIRRSA-N	314.382	0.700	0	3	DCAF	
NS(=O)(=O)c1ccc(NN2C(=O)c3cccnc3C2=O)cc1	13799052	SCWCDACSVVCEME-UHFFFAOYSA-N	318.314	0.352	0	1	DCAF	
COC(=O)[C@@]1(O)C(Cl)=C[C@@H]2Oc3cccc(O)c3C(=O)[C@@H]21	28637935	JYCCBDSKURVFFQ-OLXJLDBKSA-N	310.689	0.993	0	1	DCAF	
CCCC[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	66114450	SVYBIBUBSIRAHX-RDBSUJKOSA-N	308.378	0.677	0	1	DCAF	
NC(=O)COc1ccccc1-c1ccc2c(O)nc(O)nc2n1	587555986	UADQQEOHVPKHAQ-UHFFFAOYSA-N	312.285	0.967	0	1	DCAF	
CC(C)[C@H](NC(=O)[C@H]1NC(=O)NC(=O)[C@@H]1N)c1ccccc1	618013100	HJZYMPGNWSDLGY-WOPDTQHZSA-N	304.350	0.035	0	1	DCAF	
CCCCCn1cc(CCNC(=O)[C@H](O)C(C)(C)CO)nn1	1857771559	AHQKHKNELMECRR-ZDUSSCGKSA-N	312.414	0.506	0	1	DCAF	
Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NC(=O)NC(C)C)[C@@H]2O)n1	2356296472	MDKUTIHLBFOMRI-DGTMBMJNSA-N	324.381	0.233	0	1	DCAF	
CC(=O)O[C@@H]1CC[C@H](O)[C@@](O)(COC(=O)c2ccccc2)[C@H]1O	2356509523	SAXRAMDMJSMQAZ-HOSILWTGSA-N	324.329	0.022	0	1	DCAF	
Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)S3)c2n1	5943	NOZHCNBZSZHKPW-VGMNWLOBSA-N	322.394	0.340	0	1	DCAF	
Cn1c2[n+]([O-])c3ccc(Cl)cc3c(=O)c-2c2n1C(=O)NCC2	14959953	PYUVRCPASPJQHH-UHFFFAOYSA-N	318.720	0.845	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc2nc(N)nc(N)c2c1Cl	29467861	FHUUSNMEGAIZEQ-UHFFFAOYSA-N	301.759	0.698	0	1	DCAF	
COc1ccc(CN2C(=O)C(=O)N(CC(=O)O)C2=O)cc1OC	29561711	VYTKOTBSRSTUCC-UHFFFAOYSA-N	322.273	0.079	0	1	DCAF	
O=C(c1ccc(-c2ccc(C(=O)C(O)O)cc2)cc1)C(O)O	32147104	DDPNUFITOMENNU-UHFFFAOYSA-N	302.282	0.340	0	1	DCAF	
COC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O	34466343	VXTIDIHWMUERNG-NSHDSACASA-N	317.234	0.378	0	1	DCAF	
Nc1nc(CCCc2cn(CC(=O)N3CCCC3)nn2)c[nH]1	64526747	RCMIGJUIVZEQRL-UHFFFAOYSA-N	303.370	0.381	0	1	DCAF	
Cc1ccc(Sc2c(C)c(=O)[nH]c(=O)n2OCCO)cc1	98083442	NWAABPJCKAKPMA-UHFFFAOYSA-N	308.359	0.726	0	1	DCAF	
CN1[C@H]2CC(OC(=O)[C@](O)(CO)c3ccccc3)C[C@@H]1[C@@H]1O[C@H]12	100044450	JEJREKXHLFEVHN-ZHTOPKHISA-N	319.357	0.022	0	1	DCAF	
[B]C(=O)N[C@H](CC(C)C)C(=O)N[C@@H]1c2ccsc2C(=O)[C@@H]1O	195491843	CAWMFZFMGZYNIS-OPRDCNLKSA-N	320.179	0.755	0	1	DCAF	
CCOC(=O)C(=O)[C@H]1CCc2cc3c(O)nc(O)nc3nc21	587559935	QAVOHSVUTAQORX-ZETCQYMHSA-N	303.274	0.598	0	1	DCAF	
COC(=O)[C@@H](CC(=O)O)OC(=O)C=Cc1ccc(O)c(OC)c1	2356453638	FQPIJXGAKOKCQL-GFCCVEGCSA-N	324.285	0.974	0	1	DCAF	
C[C@@](O)(C(=O)Nc1ccc(S(N)(=O)=O)cc1)C(F)(F)F	5493333	CDYVYCQKJLJTOC-SECBINFHSA-N	312.269	0.586	0	1	DCAF	
CN(C)C(=O)CCCOc1ccc2c(c1)CN1CC(=O)NC1=N2	26851068	DLMYYTVNELRCAG-UHFFFAOYSA-N	316.361	0.867	0	1	DCAF	
Cc1ccc(CN2C[C@H](O)CN(C(=O)C3CC3)CC2=O)cc1	105848291	HWWBBNVUVMWJLK-HNNXBMFYSA-N	302.374	0.937	0	1	DCAF	
CCOC(=O)c1ccccc1NC(=O)[C@H]1CN(C)C(=O)C1=O	169344677	GESBFUFXULRQLY-JTQLQIEISA-N	304.302	0.459	0	1	DCAF	
NC[C@H]1CN(c2ccc(N3CC4(COC4)C3)c(F)c2)C(=O)O1	1772649630	JGTOHLGDOVFKJV-NSHDSACASA-N	307.325	0.946	0	1	DCAF	
CN1C(=O)c2cc(Br)ccc2[C@]12CC(=O)NC2=O	13651400	SDUMOIZBVWNWJT-LBPRGKRZSA-N	309.119	0.777	0	1	DCAF	
O=C(OCCOCn1cc(F)c(=O)[nH]c1=O)c1ccccc1	26021508	YFFDEKLLHGMMQO-UHFFFAOYSA-N	308.265	0.507	0	1	DCAF	
COC(=O)[C@]1(O)C(Cl)=C[C@@H]2Oc3cccc(O)c3C(=O)[C@@H]21	28637932	JYCCBDSKURVFFQ-UPLXVJCVSA-N	310.689	0.993	0	1	DCAF	
O=C1OCC[C@H]1NS(=O)(=O)NCCCCc1ccccc1	29123546	UHGKYKJGVGTZKW-CYBMUJFWSA-N	312.391	0.749	0	1	DCAF	
NCCCC(=O)Oc1ccc2nc(S(N)(=O)=O)sc2c1	38983257	YWJXANSNWDZHJL-UHFFFAOYSA-N	315.376	0.588	0	1	DCAF	
COC(=O)C[C@H]1CC[C@@H](NC(=O)c2ccccc2)[C@H](CO)O1	95675744	FMDKDGDDTIJRQT-MCIONIFRSA-N	307.346	0.888	0	1	DCAF	
CC(=O)O[C@@H]1[C@H](C)O[C@H](Oc2ccc(C=O)cc2)[C@@H](O)[C@@H]1O	257670126	YHVJUTOZYWQYSQ-RBCKRJOKSA-N	310.302	0.276	0	1	DCAF	endogenous,in-man
N[C@@H](CCC(=O)NCc1ccccc1N1CCOCC1)C(=O)O	473113365	GHWFDUDDESJEPG-ZDUSSCGKSA-N	321.377	0.332	0	1	DCAF	
CNc1nc(O)n(O)c(=O)c1C(=O)NCc1ccc(F)cc1	1857582495	LWPSCCFYFDSPEC-UHFFFAOYSA-N	308.269	0.297	0	1	DCAF	
Cc1cc(C)n([C@@H]2[C@H]3OC[C@@H](O3)[C@H](NC(=O)NC(C)C)[C@@H]2O)n1	2356296477	MDKUTIHLBFOMRI-QMVSFRDZSA-N	324.381	0.233	0	1	DCAF	
OC[C@H]1O[C@@H](n2nnc3cc(Cl)c(Cl)cc32)[C@H](O)[C@@H]1O	28113811	XUIJNCCBICNURA-GWOFURMSSA-N	320.132	0.350	0	1	DCAF	
Nc1ncc(-c2nc3ccc(S(=O)(=O)O)cc3[nH]2)c(O)n1	587253148	BSDGKFHIYGYLAE-UHFFFAOYSA-N	307.291	0.554	0	1	DCAF	
CON(C)C(=O)CC[C@@]1(C)N[C@H](C(=O)O)Cc2c1nn(C)c2C	962718822	WNPLCGLYIYWMFR-XHDPSFHLSA-N	324.381	0.343	0	1	DCAF	
CN1CCN(c2nc(N)nc(Cc3ccc(F)cc3)n2)CC1	1772628405	HEVYBTMWWJOBPU-UHFFFAOYSA-N	302.357	0.936	0	1	DCAF	
COc1ccc(CCC(=O)O)c(O)c1[C@@H](O)[C@@H](O)C(C)(C)O	2356338073	LXCPDWSODBKIRI-ZIAGYGMSSA-N	314.334	0.583	0	1	DCAF	
C[C@]1(/C=C\c2ccccn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O	100042737	ZWKSSRXNDMXRII-KGKKKFOGSA-N	322.342	0.294	0	1	DCAF	
Cc1cc(F)ccc1C(O)(Cn1cncn1)Cn1cncn1	26500762	JAPRCXWTLXYTMG-UHFFFAOYSA-N	302.313	0.905	0	1	DCAF	
O=C(O)[C@@H]1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1	96283205	DKDRBYGOIPHLMM-SNVBAGLBSA-N	316.365	0.776	0	1	DCAF	
O=C([C@@H]1CCOC1)N1C[C@H]2CN(Cc3ccncc3)C(=O)[C@H]2C1	96080678	WYRLMKXAVUCRDL-KFWWJZLASA-N	315.373	0.535	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@H]1O)c1cccs1	2356322561	PDMZEJHPOWGWHD-OUJBWJOFSA-N	322.390	0.119	0	1	DCAF	
CC(C)N(C(=O)NC(=O)NC[C@@H]1CCCO1)S(C)(=O)=O	3215013	NVARYOWRFBREIA-VIFPVBQESA-N	307.372	0.255	0	3	DCAF	
OC[C@@H]1N[C@H](CSc2ccc3ccccc3c2)[C@@H](O)[C@@H]1O	26473439	XQBCTHXMTMCBOJ-ZJIFWQFVSA-N	305.399	0.986	0	1	DCAF	
COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@H](O)C=C3[C@H](O)CN(C2)[C@@H]31	2356446205	BBMBFCIYMSUKHW-LQPBRMSDSA-N	319.357	0.008	0	1	DCAF	
Cc1cnn([C@@H]2[C@H]3OC[C@@H](O3)[C@@H](NCc3cccnc3)[C@H]2O)c1	2356604101	SQRRSSRNOOSDDE-LJIZCISZSA-N	316.361	0.402	0	1	DCAF	
CC(C)(C)NC(=O)Cn1cc(CCCc2c[nH]c(N)n2)nn1	64526941	JWHMDVHWRVLZFW-UHFFFAOYSA-N	305.386	0.673	0	1	DCAF	
COC(=O)CCCN1C=C(C(=O)OC)[C@@H]2CC=C(CO)[C@H]2C1=O	15253213	KVMRRASZAWOPTJ-SMDDNHRTSA-N	323.345	0.394	0	1	DCAF	biogenic
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1nncs1	195449243	SVMRWIPMKGVEKH-ZXZZCXTASA-N	304.331	0.284	0	1	DCAF	
COCC(=O)NC[C@@H]1[C@H](c2ccccc2)[C@@H](CO)N1C(C)=O	95895471	PFGJEKXKDGQORB-FMKPAKJESA-N	306.362	0.124	0	1	DCAF	
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)NCCc3ccccc3)C[C@H]1O2	96083565	VQMMFQWNORVCRS-QLFBSQMISA-N	317.389	0.774	0	1	DCAF	
O=C(O)[C@@H]1[C@H](C(=O)O)[C@@H]1c1nc2cnc(C(F)(F)F)[nH]c-2n1	587970977	PTTAHBVJVJHLJL-ZXFHETKHSA-N	316.195	0.822	0	1	DCAF	
CCCn1cnc2c1CN(C(=O)CCC(=O)O)[C@H](C(=O)OC)C2	15707024	YEVXQLBIWIQYIJ-NSHDSACASA-N	323.349	0.584	0	1	DCAF	biogenic
CC(C)=CCOc1ccc(C[C@H]2NC(=O)[C@H](CO)NC2=O)cc1	13430289	KRLKPTMEUFJHKD-CABCVRRESA-N	318.373	0.550	0	1	DCAF	biogenic,in-vitro
COc1c(C[C@H](O)C(C)(C)O)c(=O)[nH]c2c3c(ccc12)OCO3	14618558	FDPMWTPQUHILQG-NSHDSACASA-N	321.329	0.940	0	1	DCAF	biogenic,in-vitro
O=C(NN1C(=O)[C@H]2[C@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@H]2C1=O)c1ccccn1	35325278	UOHVZYYJHRCWBD-SHQYZIJESA-N	309.325	0.780	0	1	DCAF	
O=C(CC[C@H](CC(=O)C(=O)O)C(=O)O)NCc1ccccc1	40954071	GCRZXFBQVLJKLC-LLVKDONJSA-N	307.302	0.828	0	1	DCAF	
C[C@]1(CO)Oc2cc3oc(CO)cc(=O)c3c(O)c2C[C@H]1O	85593600	FXOAJOJHPXOYTR-IUODEOHRSA-N	308.286	0.038	0	1	DCAF	biogenic,in-vitro
O=C1CNC[C@@H]2[C@H](c3ccc(Br)cc3)[C@H](CO)N12	95795173	CPZPDKPINUWRBY-MDZLAQPJSA-N	311.179	0.708	0	1	DCAF	
CC(C)=C[C@@H]1C[C@@H](C(=O)O)[C@@H]2CN(C[C@H](O)CCO)C(=N)N12	96915262	VXIDNRDRDTVAPE-LPWJVIDDSA-N	311.382	0.090	0	1	DCAF	
CNS(=O)(=O)c1cncc(Nc2nc[nH]c3nccc2-3)c1	146118889	ISSWIHLIARHDKB-UHFFFAOYSA-N	304.335	0.956	0	1	DCAF	
C[C@H]1C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@H](C)[C@]1(C)O)[C@@H]23	223608189	PSUFRPOAICRSTC-YNOLBEGSSA-N	309.362	0.493	0	1	DCAF	
CCCCN=c1nc2c(nc(O)n2CC2CCNCC2)c(N)[nH]1	1911578657	XORXIRYINLBDAV-UHFFFAOYSA-N	319.413	0.748	0	1	DCAF	
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)S1	3796631	PHDLAANJDCSOQS-KVQBGUIXSA-N	301.759	0.419	0	1	DCAF	
O=P(O)(O)C(NCCCc1ccccc1)P(=O)(O)O	6579328	DWGKGCWXCPLGQR-UHFFFAOYSA-N	309.195	0.848	0	1	DCAF	
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)S2)cc1C=C(F)F	27877319	JHANSEIWJFWGNA-ACLDMZEESA-N	306.290	0.131	0	1	DCAF	
CC(C)=CC[C@H](O)C(C)=CCC[C@@H]1OC[C@H](O)[C@@H](O)[C@@H]1O	2356783121	KVQNAYKJHQZVPK-RFBLXINOSA-N	300.395	0.912	0	1	DCAF	
CC[C@H](C(N)=O)N1C[C@H](CS(=O)(=O)c2ccccc2)CC1=O	33978527	XPQPVUWOPMVDPW-DGCLKSJQSA-N	324.402	0.573	0	1	DCAF	
CN[C@H](C(=O)N[C@@H](CCC1C=CC(N)C=C1)C(=O)O)C(C)C	14717227	HVMXRHIFEALNRH-HOAMVYINSA-N	309.410	0.650	0	1	DCAF	biogenic
CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O	49802927	QANLTHMDTMGPEL-SDBHATRESA-N	319.365	0.844	0	1	DCAF	
COc1ccc(/C=C/C(=O)O[C@H]2[C@@H](O)O[C@@H](C)[C@H](O)[C@H]2O)cc1	238736135	RUVCBEISUXQMPA-SZYKTOHNSA-N	324.329	0.079	0	1	DCAF	
COCCN1C(=O)CC[C@@H]2[C@@H]1CCN2S(=O)(=O)C1CC1	96083141	XLSFYQJMJCVQJH-NWDGAFQWSA-N	302.396	0.190	0	1	DCAF	
CC[C@@H](N)CN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1	299853232	HZKQRJHNFBWZLR-CABCVRRESA-N	317.437	0.789	0	1	DCAF	
NCCOCCOCCc1nc2cc(C(=O)O)c(F)cc2[nH]1	587246275	OLQOXZXQAZRRNE-UHFFFAOYSA-N	311.313	0.935	0	1	DCAF	
COC(=O)c1ccnc2[nH]c(C3[C@H](C(=O)O)[C@H]3C(=O)O)nc12	587970996	QFWRZXGRYBEDDY-BQBZGAKWSA-N	305.246	0.243	0	1	DCAF	
COc1ccc(-n2c(=O)cc(N3CCN(C)CC3)[nH]c2=O)cc1	252553	XRFMRXCHAOIDMZ-UHFFFAOYSA-N	316.361	0.286	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)Nc1cccnc1	3905340	QUFBVLNPMPYRPT-LFSVMHDDSA-N	312.329	0.968	0	1	DCAF	
CN(C)CCn1c(=O)c(N2CCNCC2)nc2ccccc21	25968164	VVYHLRRCCGWGCV-UHFFFAOYSA-N	301.394	0.368	0	1	DCAF	
CC(C)CC(=O)O[C@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]12	26851318	AZOOEWLTPKNPLI-JUJYEKSXSA-N	304.339	0.174	0	1	DCAF	
COC(=O)Cn1c(=O)c(NCCC(C)(C)C)c2n(c1=O)CCN2	82204660	YIJROAWXKTUSNY-UHFFFAOYSA-N	324.381	0.457	0	1	DCAF	
CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2C(=O)CC[C@]3(O)[C@@H]1C5	100219038	UQCNKQCJZOAFTQ-IEAZIUSSSA-N	301.342	0.745	0	1	DCAF	
CCCCCc1cn(CCNC(=O)[C@H](O)C(C)(C)CO)nn1	1857765538	XKZJHOLLYIURHN-ZDUSSCGKSA-N	312.414	0.506	0	1	DCAF	
Cc1ccc(CN[C@@H]2CO[C@H](CNC(=O)C3CC3)[C@@H]2O)cc1	2356302441	VOJZHNZBYISHSB-BZUAXINKSA-N	304.390	0.739	0	1	DCAF	
O=C(C[C@@]1(C(=O)O)CCC=C(CO)[C@@H]1O)c1cc(O)ccc1O	2356740410	GUVHIYQXEZUQDO-HOCLYGCPSA-N	322.313	0.815	0	1	DCAF	
Cc1ncc(COP(=O)(O)O)c(CN[C@@H](C)C(=O)O)c1O	2046812	WACJCHFWJNNBPR-ZETCQYMHSA-N	320.238	0.268	0	1	DCAF	in-vivo
CCc1cnc(NC(P(=O)(O)O)P(=O)(O)O)s1	26745495	YSJQLDQAEFWLQE-UHFFFAOYSA-N	302.185	0.756	0	1	DCAF	
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CC(C)(N)C3)nc21	27415380	CGSCNYIRHKQKDR-UHFFFAOYSA-N	320.324	0.791	0	1	DCAF	
CN1CC2(CCN(C(=O)c3ccc(=O)n(C)c3)CC2)CC1=O	77485610	GUKPFLCGLXETPV-UHFFFAOYSA-N	303.362	0.470	0	1	DCAF	
CC[C@@H]1Cn2c(c(NC(=O)C3CC3)c(=O)n(CCOC)c2=O)N1	82208160	FUWXUFUWEDHMGO-SNVBAGLBSA-N	322.365	0.209	0	1	DCAF	
C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](O)[C@@H](O)C(=O)O1	169345664	ZACUXJNBMSDSMR-IRJVCSGZSA-N	314.378	0.128	0	1	DCAF	
C[C@H]1CCCC=C[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@H](O)[C@H](O)C(=O)O1	299805698	ZACUXJNBMSDSMR-YIZGKYRPSA-N	314.378	0.128	0	1	DCAF	
COCCC(=O)N1C[C@H]2CN(Cc3cccnc3)C(=O)[C@@H]2C1	299843499	SKQLCOGWAQQYIY-UONOGXRCSA-N	303.362	0.535	0	1	DCAF	
COC(=O)c1cc(Cl)c2[nH]c([C@H](O)[C@@H](O)CO)nc2c1	586894248	ZBMISLKSQRSAJF-WCBMZHEXSA-N	300.698	0.390	0	1	DCAF	
COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@H](O)C=C3[C@@H](O)CN(C2)[C@@H]31	2356446204	BBMBFCIYMSUKHW-JAXWNDFKSA-N	319.357	0.008	0	1	DCAF	
N[C@@H]1C[C@H](O)[C@H](CO)[C@@H]1Cc1ccnc(-c2cccnc2)n1	2356616633	AEWNROMXVSCIBM-YJNKXOJESA-N	300.362	0.398	0	1	DCAF	
C/C=C(\NC(=O)CCCCC(=O)N/C(=C\C)C(=O)O)C(=O)O	26029106	NVMMDWVDVQYIQO-UIYSNZQUSA-N	312.322	0.756	0	1	DCAF	
CCCCCC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)OCC	27997972	MFYBFEKMRCBHFZ-QWRGUYRKSA-N	302.371	0.807	0	1	DCAF	
O=C([C@H]1CCCO1)N1C[C@H]2CN(CCN3CCCC3)C(=O)[C@H]2C1	96080652	IVWLFPAAFMRPTG-QLFBSQMISA-N	321.421	0.178	0	1	DCAF	
O=C(c1ccccn1)N1CC[C@H]2[C@@H]1CCN2S(=O)(=O)C1CC1	299842035	BUFUBIMPWCCMBP-KBPBESRZSA-N	321.402	0.863	0	1	DCAF	
OC[C@H](O)[C@H](O)c1nc2cc(Br)c(F)cc2[nH]1	586893676	YUVGCOIYZVWNCE-IUCAKERBSA-N	305.103	0.851	0	1	DCAF	
NCCOCCOCCc1nc2cc3nc(O)[nH]c3cc2[nH]1	587245698	DEWOAZMSGMXDNU-UHFFFAOYSA-N	305.338	0.679	0	1	DCAF	
CC(C)[C@@H]1CC(=O)N(CN2CCN(c3ncccn3)CC2)C1=O	1772573821	NCORHXJBBKDVNZ-ZDUSSCGKSA-N	317.393	0.587	0	1	DCAF	
O=c1[nH]c(=O)n([C@H]2C[C@@H](O)[C@@H](CO)S2)cc1/C=C/Cl	27870648	XMGVDZBJLKYMNE-LROXBPPPSA-N	304.755	0.103	0	1	DCAF	
O=C(NCCN1CCOCC1)[C@@H]1CCC(=O)N1C1CCCCC1	20723716	LZZTYXGVCIHAIP-HNNXBMFYSA-N	323.437	0.759	0	3	DCAF	
Cc1nn([C@@H]2N[C@H]3[C@@H](C(=O)NC(=O)N3C)N2C(C)C)c(C)c1C	618013259	QEWANCWBKQCRAD-OUCADQQQSA-N	320.397	0.454	0	1	DCAF	
Cc1cn([C@H]2CCN(C[C@H]3COC(C)(C)O3)O2)c(=O)[nH]c1=O	1641952	USLXQSDJLZPARW-WDEREUQCSA-N	311.338	0.132	0	1	DCAF	
CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccccc3F)C[C@@H]2C1	299843911	ZPUAUIDORNWWGB-STQMWFEESA-N	319.380	0.966	0	1	DCAF	
O=C(O)[C@@H](Cn1cc(Cl)c(O)nc1=O)NC1CCCCC1	2356598036	CTMFRJWZWLLCGO-SNVBAGLBSA-N	315.757	0.978	0	1	DCAF	
COCCOCC1(CNCc2cccnc2)C[C@@H](O)[C@H](O)C1	2356767361	BBOAVWUIKLDNQF-HUUCEWRRSA-N	310.394	0.336	0	1	DCAF	
COC(=O)[C@@H]1ON2[C@@H]([C@H]1C(=O)OC)C(C)(C)N(O)C2(C)C	1639020	BYNJICXHRDPBEI-YIZRAAEISA-N	302.327	0.153	0	1	DCAF	
CCOC(=O)c1c(S(=O)(=O)NCCOC)c(C)n(C)c1C	7002782	CKKICKNASGMYEB-UHFFFAOYSA-N	318.395	0.743	0	1	DCAF	
CCNC(=O)[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1	20511803	LXJGOCYMMJQFKY-LBPRGKRZSA-N	303.428	0.565	0	1	DCAF	
CC(=O)Nc1cc(NC(=O)c2nnn[nH]2)c(O)c(C(C)=O)c1	27635025	NNZBZWOICKCYTI-UHFFFAOYSA-N	304.266	0.319	0	1	DCAF	
CCc1cc(=O)oc2cc(O[C@@H]3CC[C@H](O)[C@H](O)[C@@H]3O)ccc12	40662751	SOFOZJXMHRHQHD-UWWPHRKUSA-N	320.341	0.979	0	1	DCAF	
CCCCCn1c(=O)c(C)cn([C@H]2C[C@@H](O)[C@H](CO)O2)c1=O	40719986	NKBLTVLVAKRXHE-FRRDWIJNSA-N	312.366	0.149	0	1	DCAF	
CCOC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1	45390627	XFFILEIEHUEDNP-BDAKNGLRSA-N	301.324	0.587	0	1	DCAF	
CO[C@@]1([C@H](C(N)=O)[C@H](N)C(=O)O)C=CN(C)c2ccccc21	156339575	SHANZLCFUGOMJA-HUBLWGQQSA-N	305.334	0.005	0	1	DCAF	
O=C([C@H]1COC[C@H]2CN(C3CCOCC3)C[C@H]21)N1CCOCC1	299841895	BCSKODAOHVHTLK-BMFZPTHFSA-N	324.421	0.219	0	1	DCAF	
CC(C)=CCn1cnc2c(ncn2[C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)c1=N	377820931	MQFCFZLVELNHDU-SDBHATRESA-N	319.365	0.318	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2cccc(OC(F)(F)F)c2[nH]1	586884892	BBAAXUKAKKXJTF-JGVFFNPUSA-N	306.196	0.940	0	1	DCAF	
NCCOCCOCCc1nc2ccc(-n3cnnn3)cc2[nH]1	587245874	FXXHOAXGUVQDSN-UHFFFAOYSA-N	317.353	0.073	0	1	DCAF	
COc1cc(C=CC(=O)O[C@H](CC(=O)O)C(=O)O)ccc1O	2356588282	NZLXTWAEDURRNL-LLVKDONJSA-N	310.258	0.885	0	1	DCAF	
O[C@H]1[C@H](N2CCCCC2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccn1	2356832940	IDWTXKJTBQBLJG-HMDCTGQHSA-N	319.405	0.510	0	1	DCAF	
Cc1nccn1[C@@H]1[C@H]2OC[C@@H](O2)[C@H](NCc2cccnc2)[C@@H]1O	2356296941	OQXOAUHUXCIKNX-YXMSTPNBSA-N	316.361	0.402	0	1	DCAF	
O[C@H]1[C@H](n2cncn2)[C@H]2OC[C@@H](O2)[C@@H]1NCc1ccccc1F	2356568167	GREHQNJLVXNWBD-FQKPHLNHSA-N	320.324	0.233	0	1	DCAF	
CC(C)NC(=O)NC[C@H]1C[C@H]2CCN1C[C@H]2CN1CCOCC1	2356770325	KDWLKWSRYJUPEM-BZUAXINKSA-N	324.469	0.737	0	1	DCAF	
COCCNc1nc2nonc2nc1N1CC[C@@H](N(C)C)C1	12438459	URJHENWRLNYCHY-SECBINFHSA-N	307.358	0.211	0	3	DCAF	
COCCNC(=O)CN1N=C(c2ccc(OC)cc2)CCC1=O	4712529	GVXNKPOLLZNSEJ-UHFFFAOYSA-N	319.361	0.784	0	3	DCAF	
Cn1cccc1C(=O)NN1C(=O)[C@H]2[C@@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O	58655701	KMIXNGXFOCHOTL-BISCAEAHSA-N	311.341	0.723	0	1	DCAF	
NC(=O)CSc1nc(N)c2cnn(-c3ccccc3)c2n1	26466876	BXIMHQVUAHQOHY-UHFFFAOYSA-N	300.347	0.975	0	1	DCAF	
O=C(O)[C@H]1O[C@@H](Oc2ccc3ccccc3c2)[C@@H](O)[C@H](O)[C@H]1O	2356584504	GIRALEWNTWEAKH-USRAEIGSSA-N	320.297	0.111	0	1	DCAF	
O=c1cc(NCCCCc2ccccc2)n(CCO)c(=O)[nH]1	26578024	KFGIMMJOOIXLRD-UHFFFAOYSA-N	303.362	0.964	0	1	DCAF	
CC(=O)O[C@@H]1C=CC(=O)O[C@@H]1[C@@H]1[C@H](C)[C@@]2(O)C=CC=C[C@H]1O2	2356720904	NCXFWJLAEBFDMA-MLPOBTQGSA-N	306.314	0.865	0	1	DCAF	
C[C@@]12C[C@@H](O)C[C@]3(C)C4=CC(=O)OC[C@]45O[C@@H]5[C@@H](OC1=O)[C@@H]23	49784790	JOSOPKAOCNWFFZ-BTDRYAKCSA-N	306.314	0.330	0	1	DCAF	
Cc1cc(C)n([C@@H]2N[C@H]3[C@@H](C(=O)NC(=O)N3C)N2C(C)C)n1	618013203	HEWLTBBBGAFDGA-DMDPSCGWSA-N	306.370	0.146	0	1	DCAF	
C[C@@H](Sc1nc(N)cc(O)n1)c1nc2c[nH]c(=N)[nH]c-2n1	586961454	JEYIKRAAAQRRKJ-SCSAIBSYSA-N	304.339	0.648	0	1	DCAF	
N=C(N)c1ccc(OCOc2ccc(C(=N)N)cc2N)c(N)c1	27524729	XNIYPTDJENTYSA-UHFFFAOYSA-N	314.349	0.834	0	1	DCAF	
O=C(O)c1cc(CP(=O)(O)O)cc(CP(=O)(O)O)c1	26579170	MMSISSYSIYMMPW-UHFFFAOYSA-N	310.135	0.740	0	1	DCAF	
NC(=O)N1CCC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC1	73157545	CKNUHLNSUFJOGT-UHFFFAOYSA-N	324.768	0.938	0	1	DCAF	
C[C@H]1COC(=O)CC=C[C@@H](C)[C@@H]2C=C[C@@H](O)[C@@H](COC1=O)O2	253966536	AOMFZMKHFOCBRU-XHJNMGKDSA-N	310.346	0.989	0	1	DCAF	
CC(=O)[C@H](c1ccc2c(O)nc(O)nc2n1)[C@H]1CCC(=O)N1	587554324	HZJKETRESFDEMP-KCJUWKMLSA-N	302.290	0.387	0	1	DCAF	
O=C(O)CNCCNCc1nc2cc3c(cc2[nH]1)OCCO3	587229008	LQGOXPQVYFLPPS-UHFFFAOYSA-N	306.322	0.098	0	1	DCAF	
CNC(=O)[C@H](CC(C)C)N1CCC[C@H]1C(=O)N1CCN(C)CC1	2356307883	BHXWCEAKLINGOK-GJZGRUSLSA-N	324.469	0.386	0	1	DCAF	
COc1ccc([C@@H]2C[C@H](O)[C@@H](O)[C@@H]2NC(=O)c2ccno2)cc1	2356310713	DSRDKLBXSSCROQ-DDHJSBNISA-N	318.329	0.691	0	1	DCAF	
O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@H](O3)[C@@H]2C1=O	26742539	NLVLTZYAQUJZMA-PDWCTOEPSA-N	315.325	0.845	0	1	DCAF	
CCOC(=O)C[C@H]1NN=C2N(CCN2c2ccc(C)cc2)C1=O	28869681	UQLMDLOUZRERKO-CYBMUJFWSA-N	316.361	0.840	0	1	DCAF	
COc1cc(O)c2c(c1O)[C@@H](O)[C@H]1C[C@](C)(O)OC[C@@H]1C2=O	238749689	UHLYLCLJRKLDOP-IKRVUARBSA-N	310.302	0.697	0	1	DCAF	
CC(C)[C@@H]1C(=O)O[C@@H]2[C@H](C)CN[C@H]2C(=O)NCCCCN1C	253810655	WAPNTUKKBCHLJJ-AAVRWANBSA-N	311.426	0.373	0	1	DCAF	
NC(=O)NCCC[C@H](N)c1nc2cnc(C(F)(F)F)[nH]c-2n1	587259095	GYYAKXXQYQAYOR-YFKPBYRVSA-N	317.275	0.772	0	1	DCAF	
COc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CC3)[C@@H]2O)cc1	2356447062	KPRARYINOSCZBZ-OWCLPIDISA-N	320.389	0.439	0	1	DCAF	
COc1cccc(C=C[C@H](O)[C@H](O)[C@@H](O)[C@H](C)OC)c1CO	2356756036	ODQVGZIJMRNPQK-NZBMOFRJSA-N	312.362	0.318	0	1	DCAF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(CC2(O)O)[C@@H]3C1)OCO5	2356776753	YYPMZKSMVCVVMH-LYRGGWFBSA-N	317.341	0.507	0	1	DCAF	
CCn1nc(-c2ccc(C)s2)nc2c(=O)n(C)c(=O)nc1-2	42920496	DCZKRICJUYYPQG-UHFFFAOYSA-N	303.347	0.894	0	1	DCAF	
CCn1c(=O)c2[nH]c(-c3ccc[nH]3)nc2n(CCCOC)c1=O	43074384	OJAVXLNLLQMITF-UHFFFAOYSA-N	317.349	0.938	0	1	DCAF	
NCCCCNC(=O)Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]	653704161	DLAIMBUGPMGORD-UHFFFAOYSA-N	323.401	0.148	0	1	DCAF	
COCCNC(=O)[C@@H]1CCCC[C@H]1c1nc2c(N)ncnc2[nH]1	587230759	MHLAPXCARVKQTN-NXEZZACHSA-N	318.381	0.972	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc(C(F)(F)F)cnc2[nH]1	586942986	TZQKHRGHLRUXEB-UHFFFAOYSA-N	309.273	0.531	0	1	DCAF	
CCCO[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(=O)C(F)(F)F	14944899	LSTDSHDWUMFIPV-DJLDLDEBSA-N	310.272	0.571	0	1	DCAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(c3ccc(CN)cc3)C[C@H]12	26277301	CWIVYNPPLQJFOL-BZHVJNSISA-N	302.330	0.553	0	1	DCAF	
CN(C)c1ccc(CCCN(CC(=O)O)C(=O)C(=O)O)cc1	42921412	VSKYSMTUTQAQFV-UHFFFAOYSA-N	308.334	0.683	0	1	DCAF	
Cc1cc2c(cc1C)=C1N=NNN1[C@H](N1CCCCC1)C(=O)N=2	199242981	IJTWECNOIISSEG-INIZCTEOSA-N	312.377	0.528	0	3	DCAF	
CO[C@]1(CO)NC(=O)/C(=C/c2c[nH]c3ccccc23)NC1=O	103036600	QPYZUFUUNHUIIL-GIXCSOPHSA-N	301.302	0.090	0	1	DCAF	
O=c1[nH]c2cc(Cl)c(Cl)cc2n(Cc2nnn[nH]2)c1=O	26671411	LMOZHIAFADFGEE-UHFFFAOYSA-N	313.104	0.558	0	1	DCAF	
CC(C)NC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	28253249	IXSDFVYGBKYFPZ-BKPPORCPSA-N	301.368	0.210	0	1	DCAF	
CNC(=O)[C@@H](CC(C)C)N1CCC[C@@H]1C(=O)N1CCN(C)CC1	2356307884	BHXWCEAKLINGOK-HUUCEWRRSA-N	324.469	0.386	0	1	DCAF	
COC(=O)[C@@H](CCSC)NC(=O)c1cc(=O)c(OC)co1	2356761498	MCPIMNDDKVAOAP-MRVPVSSYSA-N	315.347	0.673	0	1	DCAF	
CN[C@H](C(=O)N[C@H](CCC1C=CC(N)C=C1)C(=O)O)C(C)C	14717231	HVMXRHIFEALNRH-PQAZSJQKSA-N	309.410	0.650	0	1	DCAF	biogenic
C=CC(=O)N1CC[C@H](C(=O)Nc2ccc(S(N)(=O)=O)cc2)C1	618017131	GFERBZRXVBJTMB-JTQLQIEISA-N	323.374	0.307	0	1	DCAF	
CNS(=O)(=O)N1CCC(c2nc3c(C)nccc3[nH]2)CC1	586955780	MQMCGKURDOUUFJ-UHFFFAOYSA-N	309.395	0.910	0	1	DCAF	
CC(C)C[C@H](N)C(=O)NCCCNCCCCNCCCN	13864549	QUWCCDWQTPPDKE-HNNXBMFYSA-N	315.506	0.174	0	1	DCAF	
CC(=O)N/C=C/SC1=C(C(=O)O)N2C(=O)[C@@H]([C@H](C)O)[C@@H]2C1	14766041	PRPNUZWHFGSGRV-RPJJZBAWSA-N	312.347	0.235	0	1	DCAF	in-vitro
N=c1nc2[nH]c(N3CCN(c4ccccc4)CC3)ncc-2c(=N)[nH]1	1857560196	QIGNIMWGCFVWEG-UHFFFAOYSA-N	322.376	0.523	0	1	DCAF	
Cc1cc2c(cc1Cl)SC(NNCCO)=NS2(=O)=O	1859567	HBYYFGPEYLDAIU-UHFFFAOYSA-N	321.811	0.885	0	1	DCAF	
CC(C)OC(=O)OC[C@@H](CO)CCn1cnc2cnc(N)nc21	2007100	ZZELHWMUSRDJPJ-SNVBAGLBSA-N	323.353	0.969	0	1	DCAF	
CCCC=CC=C[C@@H]1C=C[C@H](O)[C@H](O)[C@]12C(=O)O[C@@](C)(O)[C@@H]2O	2356327474	AYLNONFLEIPHJO-IHFPKREYSA-N	324.373	0.419	0	1	DCAF	
CC[C@H](O[C@H]1O[C@H](C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1	2356534955	UKJVKWLSTKFOIF-WJLGXSQGSA-N	312.318	0.047	0	1	DCAF	
COC(=O)CC[C@H](N)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587259904	OUWDFHBEOJFYKK-ZETCQYMHSA-N	312.351	0.163	0	1	DCAF	
Nc1ccnc2[nH]c(-c3cc(S(N)(=O)=O)ccc3F)nc12	587140957	KUTTWOKLRSTPML-UHFFFAOYSA-N	307.310	0.994	0	1	DCAF	
CCCCCC(=O)O[C@H]1[C@@H]2Oc3nc(=N)ccn3[C@@H]2O[C@@H]1CO	169327439	ZIGWUHFHCXRSNU-WBMYTEFPSA-N	323.349	0.505	0	1	DCAF	
CCn1nc(C)c2ccn(CC(=O)NC[C@H]3CCCO3)c(=O)c21	33171569	HNNKPMLECNZEEZ-GFCCVEGCSA-N	318.377	0.822	0	1	DCAF	
O=C(CO[C@@H]1CCCNC1)Cn1cnc2ccccc2c1=O	36473669	PDKHWPVKFYXGDF-CYBMUJFWSA-N	301.346	0.734	0	1	DCAF	
C=Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@]2(C)F)c2ncnc(N)c12	73198605	YBXKIKKSBVGWFD-KNJXUWEQSA-N	308.313	0.635	0	1	DCAF	
CN1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)NC3CCC3)CC[C@@H]21	95887717	JDRFUATZRDBDCA-APIJFGDWSA-N	312.410	0.284	0	1	DCAF	
O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCC1CC1	95904460	QYALOBJTBZUGNB-HZSPNIEDSA-N	310.394	0.337	0	1	DCAF	
O=C(O)[C@@H]1Cc2cc(F)ccc2[C@@]2(C=CO[C@H](CO)C2=O)N1	962925641	WQVWPIZUWAIUGZ-YWPYICTPSA-N	307.277	0.094	0	1	DCAF	
NCC1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@@H](O)C1	2356340585	SQRDUVDHLWKTEA-UWVGGRQHSA-N	306.284	0.940	0	1	DCAF	
O=S1(=O)c2c(cccc2N2CCC[C@H]2CO)O[C@H]2CCN1C2	96019177	WPUORZJVTFAJBU-RYUDHWBXSA-N	324.402	0.803	0	3	DCAF	
COCCCNS(=O)(=O)c1ccc2c(c1)CN[C@H](CF)C2	13581882	DUVDGPSZMWUUNP-ZDUSSCGKSA-N	316.398	0.985	0	1	DCAF	
CC1=CC[C@H](C(C)(C)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)CC1	14588946	NZNWCYFBFHHMLM-SAAWNECCSA-N	316.394	0.328	0	1	DCAF	endogenous,in-man
Nc1nc(Cl)c2ncn([C@@H]3C[C@@H](O)[C@H](CO)S3)c2n1	40499264	BHLMBNOPANEAOK-SRQIZXRXSA-N	301.759	0.419	0	1	DCAF	
CCOC(=O)C[C@]1(N)C[C@@H]2c3ccccc3OC(=O)[C@H]2C(=O)N1	254075346	FMKAEKHRUPXDIR-ZXIHIIQKSA-N	318.329	0.434	0	1	DCAF	
C[C@H](NS(=O)(=O)c1cnn(C)c1)c1nc2cncnc2[nH]1	586940163	WGDAUQYMPFQOIN-ZETCQYMHSA-N	307.339	0.126	0	1	DCAF	
c1cc2c(cc1N=c1ccc(N3C[C@@H]4C[C@H](C3)N4)n[nH]1)OCO2	1857633699	BPPVRYJVAIWRDB-TXEJJXNPSA-N	311.345	0.921	0	1	DCAF	
CN1CC2(C1)CN(C(=O)Nc1ccccc1)C[C@H]1COCCN12	2356312134	BTHZVUWPVSCKJA-HNNXBMFYSA-N	316.405	0.919	0	1	DCAF	
O=C1C=C2C=C[C@H](O)C[C@]2([C@]23C=C[C@@H](O)C[C@@H]2CC(=O)O3)O1	2356467357	NOOSYYOKYXJNMX-SEQRPAEDSA-N	304.298	0.152	0	1	DCAF	
OC[C@@H]1O[C@H](SC/C=C/c2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O	27845908	IALLUPYYCOTCMB-FFKRWMOOSA-N	312.387	0.233	0	1	DCAF	
COC(=O)C[C@@H]1NN=C2N(CCN2c2cccc(Cl)c2)C1=O	28869664	CIPWCKVTFXLNPA-NSHDSACASA-N	322.752	0.795	0	1	DCAF	
Cn1cccc1C(=O)NN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@H]34)[C@H]2C1=O	169366056	KMIXNGXFOCHOTL-FZGPNCDPSA-N	311.341	0.723	0	1	DCAF	
Cc1noc(C)c1CN1C[C@H](OCC(=O)N(C)C)[C@@H]2COC[C@@H]21	299842327	GBBAULANOYSIGJ-ILXRZTDVSA-N	323.393	0.595	0	1	DCAF	
O=C(c1ccco1)N1C[C@H]2OCCN(CCN3CCCC3)[C@@H]2C1	299842941	KOQOSEYRLAOFAD-GDBMZVCRSA-N	319.405	0.901	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2cncc(Br)c2[nH]1	586890767	OUFIARRLGDXVPE-NKWVEPMBSA-N	302.084	0.199	0	1	DCAF	
O=S(=O)(c1ccc2nc(CCO)[nH]c2c1)N1CCOCC1	586894716	RTSWSOSFWQHUPV-UHFFFAOYSA-N	311.363	0.119	0	1	DCAF	
Nc1ncc(Cl)nc1-c1nc2cccc(S(N)(=O)=O)c2[nH]1	587087429	PYQPRCWYDMLEFO-UHFFFAOYSA-N	324.753	0.903	0	1	DCAF	
O=C(O)[C@@H]1NC[C@H]2c3cc4c(O)nc(O)nc4nc3CC[C@@H]12	587553407	BHJZEFKQZQCRMI-DPKJLXEKSA-N	302.290	0.138	0	1	DCAF	
CO[C@@H]1[C@H](C)O[C@H](Oc2cccc3c2NC(=O)CC3)[C@H](O)[C@H]1O	2356387126	IYMQKDCNKPOJCA-VWGTXPCDSA-N	323.345	0.432	0	1	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2ncc[nH]2)[C@@H]1O)c1ccccc1	2356762883	ZXLNCORCMNYVQR-YDHLFZDLSA-N	316.361	0.058	0	1	DCAF	
CC(=O)c1cn(C[C@@H]2C[C@H]3CCN2C[C@@H]3C(=O)NC(C)C)nn1	2356855296	RBRYNWOTSCTEDN-RDBSUJKOSA-N	319.409	0.716	0	1	DCAF	
N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)O	50027780	OHUXOEXBXPZKPT-CHWSQXEVSA-N	302.334	0.092	0	1	DCAF	endogenous,in-man
COC1=CC(=O)O[C@@H]1[C@@H](O)[C@H](O)[C@H](OC(C)=O)c1ccccc1	36378709	DQJXODINMCPGGU-JONQDZQNSA-N	322.313	0.468	0	1	DCAF	
O=[N+]([O-])OC[C@H](O[N+](=O)[O-])[C@@H](O[N+](=O)[O-])c1ccccc1	42850789	OBKUCPSKVLEDET-IUCAKERBSA-N	303.183	0.721	0	1	DCAF	
CS(=O)(=O)c1ccc(Cn2cc(O)c(=O)c(C(=O)O)c2)cc1	653895816	ZXJNPEAZAGCHCW-UHFFFAOYSA-N	323.326	0.704	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(Br)c(F)cc2[nH]1	586885484	CINSZKUBRRWJKW-SFYZADRCSA-N	319.086	0.943	0	1	DCAF	
N=c1[nH]cc2nc(-c3cc(S(N)(=O)=O)ccc3F)nc-2[nH]1	587141513	RMUKIACRPWWARV-UHFFFAOYSA-N	308.298	0.171	0	1	DCAF	
CC(C)=CCC[C@H](C)CCO[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356392388	BGAILLKFXBSPRD-AYCBFJCHSA-N	318.410	0.576	0	1	DCAF	
Cn1ccnc1CN[C@@H]1CO[C@@H](CNC(=O)CC(C)(C)C)[C@@H]1O	2356287232	FNMPYYNWCPKUQH-TYNCELHUSA-N	324.425	0.190	0	1	DCAF	
COc1ccc(C=CC(=O)O[C@@H]2[C@H](O)[C@H](C)O[C@@H](O)[C@@H]2O)cc1	2356422454	DAEQWCVOWRLLNI-AGLUOJRNSA-N	324.329	0.079	0	1	DCAF	
NCCCCC(NC(=O)[C@H](N)Cc1ccc(O)cc1)=C(O)O	69488326	JDUZNGBLRPFCNZ-GFCCVEGCSA-N	309.366	0.792	0	1	DCAF	endogenous,in-vitro
CCn1c(N)nc2cc(C(=O)N3CCCN(C)CC3)cnc21	77377251	PZODKZXDFASPAT-UHFFFAOYSA-N	302.382	0.811	0	1	DCAF	
CCCCc1nc(Cl)c(C(=O)N[C@@H](CO)C(=O)O)n1C	473131838	PMOSAYMSRZPASE-ZETCQYMHSA-N	303.746	0.591	0	1	DCAF	
CCOC(=O)[C@@]1(C)N[C@H](c2ccco2)[C@H]2C(=O)N(CC)C(=O)[C@@H]21	19526796	PVFHPTHINWHKPS-LGSVPQMISA-N	320.345	0.867	0	1	DCAF	
C[P@@](=O)(O)OC[C@H]1C=C[C@@H](n2cnc3c(N)ncnc32)O1	169356503	LXUHXEUEFATWDU-SFYZADRCSA-N	311.238	0.694	0	1	DCAF	
COc1ccc(/C=C(\NC(C)=O)C(=O)N2CCNCC2)cc1	5175650	JIQQUWOMTVBGDI-PTNGSMBKSA-N	303.362	0.604	0	1	DCAF	
CC(C)Oc1ccc(Nc2nc(=O)n(CCO)c(=O)[nH]2)cc1F	200524731	SIRUOEAXMZXYMV-UHFFFAOYSA-N	324.312	0.594	0	1	DCAF	
CCC1(CC)CN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1	14944942	PEDKXOUMPSDOSW-BFHYXJOUSA-N	309.410	0.724	0	1	DCAF	
CNC[C@@H]1Oc2ccc(N)cc2C(=O)N([C@@H](C)CO)C[C@H]1C	95861547	WSNJSIDVSXIFLT-ZETOZRRWSA-N	307.394	0.708	0	1	DCAF	
CC(C)CC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@H]2OC(C)(C)O[C@@H]21	253635038	AZOOEWLTPKNPLI-GIVNFFOOSA-N	304.339	0.174	0	1	DCAF	
CCOC(=O)C[C@]1(N)C[C@H]2c3ccccc3OC(=O)[C@H]2C(=O)N1	254075343	FMKAEKHRUPXDIR-WNMQOVRZSA-N	318.329	0.434	0	1	DCAF	
Nc1nc(Cl)c2[nH]c(-c3cc(S(N)(=O)=O)c[nH]3)nc2n1	586929197	CCEKODAVOINWOY-UHFFFAOYSA-N	313.730	0.231	0	1	DCAF	
CCOC(=O)C[C@@]1(c2cnccn2)c2nn(C)cc2CCN1C	963956610	ZBKFSBNRRAKSPX-MRXNPFEDSA-N	315.377	0.895	0	1	DCAF	
N[C@@]1(C(=O)O)C[C@H](NC(=O)C2CCCCC2)[C@H]2[C@H](C(=O)O)[C@H]21	1772609201	URPILZHDNHGJFA-DMZJWBPISA-N	310.350	0.184	0	1	DCAF	
CO[C@@H]1CO[C@H](Oc2cccc3c2NC(=O)CC3)[C@H](O)[C@H]1O	2356407877	NSDGUUOFDZEZOW-AQNFWKISSA-N	309.318	0.043	0	1	DCAF	
N=C(N)NCCC[C@@]1(C(=O)O)NCCc2c1[nH]c1ccccc21	14920308	GYOBSTQHVAIGKW-MRXNPFEDSA-N	315.377	0.857	0	1	DCAF	biogenic
O=C(Nc1ccn([C@@H]2CO[C@H](CO)O2)c(=O)n1)c1ccccc1	28644112	KGVNFKGEYSUKCS-STQMWFEESA-N	317.301	0.359	0	1	DCAF	
CC(C)(O)[C@H](O)[C@H](O)[C@H]1Oc2ccc3ccc(=O)oc3c2[C@@H]1O	238777038	XKUCPSVYNUBFAI-MYZSUADSSA-N	322.313	0.080	0	1	DCAF	
O=C(O)C[C@@H](O)Cc1nc2nc(Br)c[nH]c-2n1	586891573	RLJCFGNIDIMWAC-BYPYZUCNSA-N	301.100	0.445	0	1	DCAF	
C[C@@H]1Cc2nc3nc(O)nc(O)c3cc2[C@H](C(=O)O)[C@H]1C(=O)O	587561535	SXEJLGYGJCPDSN-AXPZLVSJSA-N	319.273	0.497	0	1	DCAF	
CO/C=C1\Nn2c(nc(CSCC(=O)O)cc2=O)S1	957871388	CAVZRBPRPUJUFI-XVNBXDOJSA-N	301.349	0.656	0	1	DCAF	
CC1=C2CC[C@](C)(O)[C@@H]2C[C@@]2(C1)C(=O)[C@H]1C[C@@](O)(CO1)C2=O	2356745939	FUHJNJAAVSURSB-LQPBRMSDSA-N	306.358	0.916	0	1	DCAF	
O=S1(=O)c2ccc(N3CC[C@@H](O)C3)cc2O[C@H]2CCN1C2	96019216	JCGFYEKBRQPQII-NEPJUHHUSA-N	310.375	0.413	0	3	DCAF	
O=C1CS[C@@H](c2ccc(O)cc2)N1CCN1CCNCC1	103197071	NCUXFFUTNBASCI-HNNXBMFYSA-N	307.419	0.871	0	1	DCAF	
COc1cc(C[C@H]2C(=N)NC(=S)NC2=O)cc(OC)c1OC	103169233	FUUFCISRXRORLQ-QMMMGPOBSA-N	323.374	0.853	0	1	DCAF	
O=c1ccn(CO[C@@H](CO)COCc2ccccc2)c(=O)[nH]1	27181917	GUXQXEPBVPXZGN-ZDUSSCGKSA-N	306.318	0.088	0	1	DCAF	
Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NCCN)c3)cc21	73276768	WHJPGIJCMYEXFB-UHFFFAOYSA-N	311.345	0.617	0	1	DCAF	
CCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)O	73198656	PWCLUGXFFFXVND-UWVGGRQHSA-N	302.327	0.116	0	1	DCAF	
CCCn1c(=O)c(NC(=O)CCOCC)c2n(c1=O)CCN2	82204803	MHBANXCVIBUNJR-UHFFFAOYSA-N	310.354	0.211	0	1	DCAF	
O=C(O)[C@H]1CCC2(CCN(c3ncnc4[nH]cnc34)CC2)NC1	96283204	DKDRBYGOIPHLMM-JTQLQIEISA-N	316.365	0.776	0	1	DCAF	
Cc1cnc(N2CCC[C@@H]3CN(CC(=O)N(C)C)C[C@H]32)nc1	299842376	OACUOIUWZXMHAP-ZIAGYGMSSA-N	303.410	0.774	0	1	DCAF	
O=C(CCC(F)(F)P(=O)(O)O)C(F)(F)P(=O)(O)O	13556042	SLMGDRCLTBPHDM-UHFFFAOYSA-N	318.052	0.877	0	1	DCAF	
N[C@@H](CC(=O)N1CCn2cnnc2C1)Cc1ccc(F)c(F)c1	13607023	USMWCVGVKPHTMB-LLVKDONJSA-N	321.331	0.859	0	1	DCAF	
CN1CCc2ccc(OC[C@@H](O)CN3CCOCC3)cc2C1=O	1857539662	GTWWUTRMLVMJOY-AWEZNQCLSA-N	320.389	0.387	0	1	DCAF	
COC(=O)[C@H]1Cc2c(OC)ccc(OC)c2[C@@H](O)[C@@H]1C(=O)OC	6004937	RWZOQXAXPWATJV-CUOATXAZSA-N	324.329	0.872	0	1	DCAF	
COc1ccc(C=CC(=O)O[C@@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)cc1	2356518376	OIVQXJWRPCWLAI-FSDJSFAOSA-N	324.329	0.079	0	1	DCAF	
CN(C)S(=O)(=O)c1cccc2[nH]c(-c3ncc(N)cn3)nc12	587252980	WIVDAJDKQGDUIE-UHFFFAOYSA-N	318.362	0.852	0	1	DCAF	
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc2cccc(O)c12	2356654172	PXAQGWCOXJEGQN-DMRZNYOFSA-N	322.313	0.372	0	1	DCAF	
CN1CCO[C@@H](Cn2cnc(-c3cc(C(=O)O)ccn3)c2)C1	225945126	XVIKJBZPEYLLFN-GFCCVEGCSA-N	302.334	0.974	0	1	DCAF	
CC(C)=CCC/C(C)=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	15120459	RMMXLHZEVYNSJO-PMNCLTRLSA-N	316.394	0.496	0	1	DCAF	endogenous,in-man
NC(=O)[C@@H]1CCCN1C(=O)CCCNC(=O)c1ccc(O)cc1	84742196	OOLHISNPFKVFKX-ZDUSSCGKSA-N	319.361	0.379	0	1	DCAF	
CS(=O)(=O)N1CCC(n2nnc3cnc4[nH]ccc4c32)CC1	96271466	SAKCDYZVSDEMRX-UHFFFAOYSA-N	320.378	0.904	0	1	DCAF	
COc1ccc2c(c1)[n+]([O-])c(NCCN1CCCCC1)n[n+]2[O-]	101103476	YOBFRGZOYMFQNF-UHFFFAOYSA-N	319.365	0.408	0	1	DCAF	
O=C(C[C@@H]1CNCC[C@@H]1O)Cn1cnc2ccccc2c1=O	238742422	UIHLDYLKWIWXAH-ABAIWWIYSA-N	301.346	0.326	0	1	DCAF	
O=C1NC(=O)[C@H](c2cccc(C(F)(F)F)c2)N2C[C@H](O)C[C@@H]12	299837763	PLTPICQFCGCPDX-VWYCJHECSA-N	314.263	0.838	0	1	DCAF	
CCCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(C)C)C(N)=O	1911574853	AHTMFCZXWPLVDX-RYUDHWBXSA-N	314.430	0.026	0	1	DCAF	
COCc1cn(C[C@@H]2C[C@H]3CCN2C[C@H]3C(=O)NC(C)C)nn1	2356316044	YMMPKDALMUZMHR-VHDGCEQUSA-N	321.425	0.660	0	1	DCAF	
CC=C1C(=O)O[C@]23C=C[C@@H]4C(C(=O)OC)=C(O)O[C@H](O[C@H]12)[C@@H]43	2356622762	MAYQTWHKRDIUQG-BBDORIJDSA-N	306.270	0.728	0	1	DCAF	
OC[C@@H]1C[C@H](NCc2cccc(C(F)(F)F)c2)[C@@H](O)[C@H]1O	2356647197	FBCBBVAHCYDTAJ-XYJRDEOASA-N	305.296	0.898	0	1	DCAF	
Nc1ncnc2c1ncn2[C@@H]1CC[C@H](COP(=O)(O)O)O1	1610959	PUSXDQXVJDGIBK-RQJHMYQMSA-N	315.226	0.195	0	1	DCAF	
COc1cc(O)c2c(c1)[C@@]1(CC(=O)O[C@]1(C)CC(=O)O)OC2=O	13312113	FZUJVQNLGIAENK-HUUCEWRRSA-N	322.269	0.947	0	1	DCAF	biogenic
COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)CO[C@](C)(O)C3	15219450	OIQRCBINTJVAGZ-HNNXBMFYSA-N	322.269	0.987	0	1	DCAF	biogenic
Cc1ccc(C)n1Nc1ccc(N(CCO)C[C@@H](C)O)nn1	26018542	HNKPSOITZJPIOW-CYBMUJFWSA-N	305.382	0.950	0	1	DCAF	
COC1=C2[C@@H](N)Cc3cc(OC)c(O)cc3[C@@H]2C[C@H](O)[C@@H]1O	27884398	XJUWDFSJZNHMBW-OUCVZQCGSA-N	307.346	0.394	0	1	DCAF	
CC(C)NC[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1	29328153	WEHBLOLHUXXQND-GFCCVEGCSA-N	302.396	0.796	0	1	DCAF	
O=C(CNC(=O)c1[nH]ccc(=O)c1O)NCc1ccccc1	36519306	QATABSINUPQIRE-UHFFFAOYSA-N	301.302	0.127	0	1	DCAF	
O[C@H](c1nc2ccc(-n3cnnn3)cc2[nH]1)C1CCOCC1	586915073	ACLCDEOWYDQNHH-ZDUSSCGKSA-N	300.322	0.999	0	1	DCAF	
NCCOCCOCCc1nc2ccc([C@H](N)N=O)cc2[nH]1	587246960	ZVHNDYZXSFWWDC-CQSZACIVSA-N	307.354	0.821	0	1	DCAF	
O=C(NC[C@@H]1COCc2nc3cccnc3n21)c1cnccn1	2356300102	TWOGFNASEQVFJX-SNVBAGLBSA-N	310.317	0.723	0	1	DCAF	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356506253	GZSDZJZIZBGBON-KXTCYNNFSA-N	318.410	0.264	0	1	DCAF	
O=C(NCCN1CCOCC1)[C@H]1CCC(=O)N1C1CCCCC1	20723720	LZZTYXGVCIHAIP-OAHLLOKOSA-N	323.437	0.759	0	3	DCAF	
COc1cccc(CN(C)C(=O)Cn2cc(C)c(=O)[nH]c2=O)c1	61936462	SEHNXXMAXYMZQA-UHFFFAOYSA-N	317.345	0.512	0	3	DCAF	
CC1=C2NC(N)=[N+](Cc3ccc4c(c3)OCO4)C[C@@H]2NOC1	205717967	DXXHMENBWZHYSE-NSHDSACASA-O	303.342	0.023	0	3	DCAF	
COc1ccc(S(=O)(=O)c2cnc3ncnn3c2O)cc1	13362911	IPPBWYMUKUZWNG-UHFFFAOYSA-N	306.303	0.671	0	1	DCAF	
O=C(NCc1ccccc1)[C@@H]1CN[C@H](C(=O)N2CCCC2)C1	14949308	YNOMVALJSRCJTF-GJZGRUSLSA-N	301.390	0.903	0	1	DCAF	
CN1CCN(CCNC(=O)n2c(=O)n(C)c3ccccc32)CC1	22939279	CZHCUQQIVUYRAS-UHFFFAOYSA-N	317.393	0.145	0	1	DCAF	
CCN[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21	26503891	QUEWYBQAGQXUCP-SSDOTTSWSA-N	310.422	0.224	0	1	DCAF	
COc1cc(O)c2c(c1O)[C@@H](O)[C@@H](CC(C)=O)[C@@H](CO)C2=O	58590569	WUEWJCUSVRCGFI-DAROEXNTSA-N	310.302	0.540	0	1	DCAF	
CN1CC[C@@H]2OC(NC3CCCCC3)=NS(=O)(=O)[C@@H]2C1	96273923	FRIKMIARDUSUHH-NWDGAFQWSA-N	301.412	0.697	0	1	DCAF	
CS(=O)(=O)CCCCS(=O)(=O)c1ccc(CN)s1	1857541710	ZVXOQENNSYIFDB-UHFFFAOYSA-N	311.450	0.805	0	1	DCAF	
CC(C)(C)CC(=O)NC[C@@H]1OC[C@@H](NCc2ncc[nH]2)[C@H]1O	2356287770	PRSLNLIIHSMMBC-UHIISALHSA-N	310.398	0.180	0	1	DCAF	
CN(C)[C@@H]1C[C@H](Cn2cc(-c3cccnc3)nn2)[C@@H](O)[C@@H]1O	2356290080	JHGRLZVNQHDPSK-NMFUWQPSSA-N	303.366	0.012	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@@H]1O	2356317971	GVECSFFLZYNEBO-NFAWXSAZSA-N	320.297	0.454	0	1	DCAF	
COc1cccc(Cn2cc(C(=O)NCCN(C)C)nn2)c1	4985782	KLEPBMAIZWVISP-UHFFFAOYSA-N	303.366	0.626	0	3	DCAF	
CC(C)C[C@H](NC(=O)c1ccccc1)C(=O)N[C@H]1COCC1=O	29568765	NJQRHNDZHGYVDT-KBPBESRZSA-N	318.373	0.915	0	1	DCAF	
CC=C(C)C(=O)O[C@H](C=C[C@H](O)[C@H](C)O)[C@@H](O)CCC(=O)O	2356855095	QZCLJZCJRUNWFO-ZDEQEGDKSA-N	316.350	0.388	0	1	DCAF	
COc1nc(OC)c2scc([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1	169308267	DGZNACZAVPABBG-DJLDLDEBSA-N	312.347	0.892	0	1	DCAF	
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N1Cc2ccccc2C1	169351287	FHNQTFLWVWNGDN-HNNXBMFYSA-N	320.389	0.415	0	1	DCAF	
Cc1cc2n(n1)CCCN2C(=O)CCC(=O)N1CCOCC1	20413455	MYYOTAJTTCWCHS-UHFFFAOYSA-N	306.366	0.567	0	1	DCAF	
CCCOC(=O)[C@H]1[C@@H]2C=C[C@]3(CN(C[C@H]4CCCO4)C(=O)[C@H]13)O2	102330098	CWKHMXLOOBRICA-PYXYIPKBSA-N	321.373	0.901	0	1	DCAF	
Cn1cnnc1S[C@H]1Cc2cccc(C(=O)O)c2OB1O	218114124	AACIBFQODSFWKO-VIFPVBQESA-N	305.124	0.629	0	1	DCAF	
NC(=O)c1ccc(CCc2c(O)nc(O)nc2C(=O)O)cc1	1772629124	SXJYFAXOEKBRNH-UHFFFAOYSA-N	303.274	0.470	0	1	DCAF	
CO[C@H]1CC(=O)O[C@@H](C)[C@H]1O[C@H]1C[C@@H](OC)[C@@H](O)[C@@H](C)O1	2356415494	MSPRUHVHCMWMJI-ULTFWGRGSA-N	304.339	0.233	0	1	DCAF	
Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@@H]1O	2356657039	SCTOARNPLMCIHW-QMIVOQANSA-N	320.349	0.303	0	1	DCAF	
C[C@@H](NC(=O)CN(C)S(=O)(=O)c1c[nH]cn1)c1ccccc1	15962112	HMPWJXORWBWMFA-LLVKDONJSA-N	322.390	0.908	0	3	DCAF	
OC[C@H]1O[C@H](n2cnc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O	28393972	XHSQDZXAVJRBMX-RHYQMDGZSA-N	319.144	0.955	0	1	DCAF	
CN1CCN([C@@H](CNS(C)(=O)=O)c2ccccc2F)CC1	28527606	UUPLDJVUSGGPIH-AWEZNQCLSA-N	315.414	0.663	0	1	DCAF	
CCC[C@@H](C(=O)NC[C@H]1N=Cc2cncnc21)N1CCC1=O	49933372	LDYXKKICIVVMBW-NEPJUHHUSA-N	301.350	0.467	0	1	DCAF	
COC(=O)[C@@H](C)Nc1nc(N2CCC[C@@H](C(N)=O)C2)ncc1C	82204012	XRSINVSOEBOROI-GHMZBOCLSA-N	321.381	0.460	0	1	DCAF	
N[C@H](Cc1cscn1)c1nc2cccc(S(N)(=O)=O)c2[nH]1	587028997	DADFLZRJXRVLDV-MRVPVSSYSA-N	323.403	0.909	0	1	DCAF	
CCNc1nc(O)n(O)c(=O)c1C(=O)NCCc1ccccc1	1857582571	GUPBCFZJCLSQGL-UHFFFAOYSA-N	318.333	0.591	0	1	DCAF	
COC(=O)[C@@H]1c2c(oc3cccc(O)c3c2=O)C[C@](C)(O)[C@H]1O	2356491958	SNONMTWEUGSZCO-INWMFGNUSA-N	320.297	0.423	0	1	DCAF	
O[C@@H]1[C@H](NCc2nccs2)[C@H]2CO[C@@H](O2)[C@H]1n1ccnc1	2356297670	XEDNNWMNDNTGPW-ZMHPAJMFSA-N	308.363	0.155	0	1	DCAF	
COc1c(F)c(N2CC[C@H](N)C2)nc2ncc(C(=O)O)c(O)c12	28523184	OARQCTFZUAWQIJ-LURJTMIESA-N	322.296	0.719	0	1	DCAF	
CCCOC(=O)[C@H](NC(=O)c1cccc(NC=O)c1O)[C@@H](C)O	2356800532	RBXIBXOTLWHNSW-BXKDBHETSA-N	324.333	0.393	0	1	DCAF	
C[C@]1(F)[C@@H](n2cc(Cl)c3c(N)ncnc32)O[C@H](CO)[C@H]1O	73197207	LYLQAKNHVXRYJM-RMEKTUJTSA-N	316.720	0.646	0	1	DCAF	
COC(=O)[C@@H](C)Nc1nc(N2CC[C@H](NC(C)=O)C2)ncc1C	82203982	JWHNDUCSTVVQQJ-PWSUYJOCSA-N	321.381	0.473	0	1	DCAF	
CC(C)(O)[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@](C)(F)[C@@H]1O	142398576	OZRUPJVGDTTYNJ-XSPYEYLBSA-N	310.329	0.771	0	1	DCAF	
CNS(=O)(=O)NCc1nc2cc(Cl)nc(Cl)c2[nH]1	586942689	OVSJONLWEWOFKG-UHFFFAOYSA-N	310.166	0.819	0	1	DCAF	
CS(=O)(=O)c1ccccc1COc1cc(=N)[nH]c2[nH]nnc12	1857583915	YNVHORBIBPVALL-UHFFFAOYSA-N	319.346	0.748	0	1	DCAF	
COC(=O)[C@@H]1C(=O)O[C@@H](c2ccc(OC)cc2)[C@@H]1C(=O)OC	6411493	FGVSVWWUVOUBPM-UTUOFQBUSA-N	308.286	0.872	0	1	DCAF	
C=C1C(=O)O[C@@H]2[C@@H]1CC[C@H](C)[C@]1(O)CC[C@H](OC(C)=O)[C@]21CO	14820136	NJWRMMBDFDLDAJ-YVUHJIQUSA-N	324.373	0.949	0	1	DCAF	biogenic
N[C@H]1CCN(c2nc3[nH]cc(C(=O)O)c(=O)c3c(O)c2F)C1	28521924	XAWJDIYBTYGUKW-YFKPBYRVSA-N	308.269	0.003	0	1	DCAF	
CCCOc1ccc(N)cc1-c1ncc(-c2nnn[nH]2)c(=O)[nH]1	39291404	ZXWFWNPZBJUFHU-UHFFFAOYSA-N	313.321	0.988	0	1	DCAF	
COc1cc(OC)c2c(c1)C(=O)[C@@H]1C[C@@H](O)C[C@@]2(O)[C@@H]1CO	95576554	KKVJAMUGDMBKBM-ISTPORRPSA-N	308.330	0.467	0	1	DCAF	
Cn1nnc2c1[C@@H](COCC1CC1)CN(C(=O)[C@H]1CCCO1)C2	96068829	PXBMZDOMLGDFCT-TZMCWYRMSA-N	320.393	0.847	0	1	DCAF	
Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CO)S1	169301236	PHDLAANJDCSOQS-HSUXUTPPSA-N	301.759	0.419	0	1	DCAF	
Cc1cc(C)n([C@@H]2N[C@H]3[C@@H](C(=O)NC(=O)N3C)N2CC(C)C)n1	618014075	CSJIALAYFSZVIR-OUCADQQQSA-N	320.397	0.394	0	1	DCAF	
CN1C(=CN=O)C=CC=C1CCO[n+]1ccc(C(N)=O)cc1	1857567295	ODFXUAQKTBQBTK-UHFFFAOYSA-O	301.326	0.885	0	1	DCAF	
Cn1cc(-c2nn([C@H]3CCCN(C#N)C3)c3ncnc(N)c23)cn1	1857650950	WXGLVJWYJRSMPC-NSHDSACASA-N	323.364	0.927	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2F)[C@H]2CO[C@@H](O2)[C@@H]1n1ccnc1	2356404833	YAJSJIMRDNGAHU-QCODTGAPSA-N	319.336	0.838	0	1	DCAF	
C[C@H](NC(=O)CN(C)S(=O)(=O)c1c[nH]cn1)c1ccccc1	15962113	HMPWJXORWBWMFA-NSHDSACASA-N	322.390	0.908	0	3	DCAF	
CCOC(=O)CNC(=O)Cn1c(=O)c(C)nc2ccccc21	103281031	BLBXHMIQNCRJGX-UHFFFAOYSA-N	303.318	0.384	0	1	DCAF	
O=C1O/C(=C\Cn2cc(-c3ccco3)c(=O)[nH]c2=O)C(O)=C1O	28642921	BIUWSYRKKGIOQC-OQFOIZHKSA-N	318.241	0.565	0	1	DCAF	
O=C(Cc1ccccc1)N[C@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12	29397494	LSNNJFPAIWHDGA-GXTWGEPZSA-N	318.354	0.598	0	1	DCAF	
O=C(O)CC[C@H](C[PH](O)(O)C(=O)c1ccccc1)C(=O)O	80597743	HNFUJKXSJDYWJG-SNVBAGLBSA-N	316.246	0.957	0	1	DCAF	
O=C(Cn1cc2c(n1)CCCCC2)NCCN1CCOCC1	20415931	CDOXKDCQRGUWEB-UHFFFAOYSA-N	306.410	0.600	0	3	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2cccnc2)[C@H]1O)C1CCCC1	2356518958	IUIZLBQOMKZLRS-HRCADAONSA-N	319.405	0.606	0	1	DCAF	
CN1C(=O)[C@H](O)[C@](O)(c2ccccc2)[C@H]1[C@@H](O)c1ccccc1	2356578580	WZPIYCQCEDMSNH-DFGXFYAUSA-N	313.353	0.809	0	1	DCAF	
O=c1[nH]c2ccc(S(=O)(=O)c3ccccc3)cc2c(=O)n1O	66166411	OWPKYKLZQGFBAE-UHFFFAOYSA-N	318.310	0.760	0	1	DCAF	in-vitro
CN1C(=O)CO[C@@H]2[C@@H](OC(=O)NCc3ccccc3)CO[C@@H]21	45389625	RHALMFBHSLDXES-YUTCNCBUSA-N	306.318	0.495	0	1	DCAF	
C[C@@]12CC[C@@H](O)[C@]3(C)C4=CC(=O)OC[C@]45O[C@@H]5[C@@H](OC1=O)[C@H]23	49111307	NQJYNKRAHIYEGW-IWZXEIISSA-N	306.314	0.330	0	1	DCAF	
COc1ccc([C@@H](C)n2nnc3c(C(N)=O)ncn3c2=O)cc1	139902855	FNMFYTQFKVBOOR-MRVPVSSYSA-N	314.305	0.003	0	1	DCAF	
COC(=O)Cn1nnnc1-c1nc2cc(C)c(C)cc2[nH]c1=O	95570290	PSISYSGBTVEEMD-UHFFFAOYSA-N	314.305	0.366	0	1	DCAF	
Cc1c(C(=O)N2CC3CC2C3)cnn1-c1nc(=O)c2cccn2[nH]1	1857592145	OBIQQCBQAQBLHL-UHFFFAOYSA-N	324.344	0.751	0	1	DCAF	
O=C(C[C@]12CC[C@@H](O)[C@]1(CO)COC2=O)c1cc(O)ccc1O	2356728826	VPMBQAULVONHEM-KBMXLJTQSA-N	322.313	0.347	0	1	DCAF	
CSCCNC(=O)[C@@]1(C)CCN1C(=O)c1cc(C)n(C)n1	61930552	VGNNBHDKBWHXNX-CQSZACIVSA-N	310.423	0.812	0	3	DCAF	
COC(=O)[C@]12C(=O)NC[C@H](CN1c1ccc(Cl)c(C)c1)N2C	61969185	HGOYVWPHNAPQLH-ABAIWWIYSA-N	323.780	0.768	0	3	DCAF	
COCCNC(=O)Cn1cnc2c(nc3n2CCCCC3)c1=O	6936049	XCQAVCCDXQQWIR-UHFFFAOYSA-N	319.365	0.082	0	1	DCAF	
Cc1ccc(Nc2cc(OCCN)nnc2C(N)=O)nc1C	169308329	GNWJUXAUPOXQFR-UHFFFAOYSA-N	302.338	0.668	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc(-c2nc3c(O)nncc3[nH]2)o1	586931109	LNICAJBUZZBUMZ-UHFFFAOYSA-N	309.307	0.569	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc2nc([C@H](N)C3COC3)[nH]c2c1	587257238	ZGIFBLUUBFXZFE-GFCCVEGCSA-N	310.379	0.459	0	1	DCAF	
CC(=O)N1C[C@H]2COCCN2C2(CN(Cc3cccnc3)C2)C1	2356572181	RDUFRJUOAOZLLK-INIZCTEOSA-N	316.405	0.199	0	1	DCAF	
O[C@@H]1[C@@H](NCc2cccs2)[C@H]2CO[C@@H](O2)[C@@H]1n1cccn1	2356295123	FULLBSPONYIGLL-ITGHMWBKSA-N	307.375	0.760	0	1	DCAF	
C[C@H](C(=O)O[C@H](O)[C@H](O)[C@@H](O)CCO)c1c[nH]c2ccccc12	2356393946	YORRNUUCBAOIGW-BMKFTJPRSA-N	323.345	0.237	0	1	DCAF	
Cc1noc(C)c1CN[C@@H]1[C@H]2CO[C@@H](O2)[C@@H](n2ccnc2)[C@H]1O	2356657038	SCTOARNPLMCIHW-MRLBHPIUSA-N	320.349	0.303	0	1	DCAF	
COC(=O)[C@@]1(O)C(Cl)=C[C@H]2Oc3cccc(O)c3C(=O)[C@@H]21	40587690	JYCCBDSKURVFFQ-XPLICSAQSA-N	310.689	0.993	0	1	DCAF	in-vitro
Cc1cccc(OCc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1	84738678	KJEMCSSOYMYLRT-UHFFFAOYSA-N	314.345	0.858	0	1	DCAF	
CNC(=O)[C@H]1C[C@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2N1C	299842155	JVIQYBVHPLCVFC-YUTCNCBUSA-N	323.418	0.126	0	1	DCAF	
COC(=O)[C@@](C)(Cc1ccc2c(c1)nnn2C(C)=O)NC(C)=O	5663394	YHSGHWDLEUMGQT-OAHLLOKOSA-N	318.333	0.702	0	1	DCAF	
CN(CCO)CCN1C(=O)C[C@]2(CCc3ccccc3C2)C1=O	27564181	VCDLKAUXRWRVPI-GOSISDBHSA-N	316.401	0.845	0	1	DCAF	
CNC(=O)NCCc1ccc(OC[C@@H](O)CNC(C)C)cc1	39216113	JSTBVRLLJUHPGH-AWEZNQCLSA-N	309.410	0.896	0	1	DCAF	
CC(C)[C@H]1C(=O)O[C@@H]2[C@@H](C)CN[C@@H]2C(=O)NCCCCN1C	49014768	WAPNTUKKBCHLJJ-XDQVBPFNSA-N	311.426	0.373	0	1	DCAF	
OCc1cn([C@@H]2c3ccccc3C3(CCNCC3)[C@H]2O)nn1	72156194	URGWNVLSEIRRPM-CABCVRRESA-N	300.362	0.356	0	1	DCAF	
C[C@H]1CNc2c(NCCC(C)(C)C)c(=O)n(CCN)c(=O)n21	82211902	IGKLBAJEJLPZJT-JTQLQIEISA-N	309.414	0.803	0	1	DCAF	
OCCCCc1cn(-c2cncc(OC[C@@H]3CCN3)c2)nn1	143661612	BYJQXYIPKVANMQ-ZDUSSCGKSA-N	303.366	0.718	0	1	DCAF	
NC[C@@H](O)COCCCCOc1ccc(F)c(C(N)=O)c1F	299819043	ABIOGBUVGSUJNH-SECBINFHSA-N	318.320	0.559	0	1	DCAF	
Nc1nc2ccc(OC[C@H](O)CN3CCCCC3)cc2[n+]([O-])n1	1620158	HUBUUZXRYIRXBV-LLVKDONJSA-N	319.365	0.071	0	1	DCAF	
COCCO/C(O)=C1\C(C)=N[C@]2(O)c3ccccc3C(=O)[C@]12O	101489863	NOWNOJHZFOZYLG-VSFMZDRDSA-N	319.313	0.666	0	1	DCAF	
O=C(O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1	103230832	FUAFJGMMGNKEKZ-UHFFFAOYSA-N	319.361	0.959	0	1	DCAF	
O=C(c1ccnc(-n2cnnc2)c1)N1CCC[C@]2(CCNC2)C1	67805356	DUPTYTNTTAWEBI-MRXNPFEDSA-N	312.377	0.878	0	1	DCAF	
O=C1C[C@@H]2OCC[C@]23O[C@@H]2[C@H](C(=O)C[C@@H]4OCC[C@]42O)[C@H]3C1	2356442763	OLMMLZKKSGZLQH-YHQYZAQYSA-N	308.330	0.001	0	1	DCAF	
CCCCN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(C3CCC3)C2)C1=O	2356734447	OYOOBDGDVSVMOS-UONOGXRCSA-N	321.421	0.197	0	1	DCAF	
Oc1ccc(/C=c2\nc(O)/c(=C/c3ccccc3)nc2O)nc1	1911579995	UKBNVVJWSFAGSQ-SFGFDRCGSA-N	307.309	0.646	0	1	DCAF	
CC[C@@H]1Cn2c(c(NCC(C)C)c(=O)n(CC(=O)OC)c2=O)N1	82207851	OVOXLYWHMNGNIL-SNVBAGLBSA-N	324.381	0.455	0	1	DCAF	
C[C@@H]1C(=O)NN=C2COc3cc(F)c(NC4CNC4)cc3N21	145743438	QHQLQDMBLMLIEA-SSDOTTSWSA-N	305.313	0.240	0	1	DCAF	
C[C@H]1c2ncc(Cn3cncn3)n2CCN1C(=O)[C@H]1CCCO1	96070174	KDHCFSRQGHUKGW-WCQYABFASA-N	316.365	0.605	0	1	DCAF	
Nc1nc(O)c2nc([C@@]3(N)C[C@@H]3c3ccccc3F)[nH]c2n1	587157892	VHOSTITUAGHSDO-NXSYQRQQSA-N	300.297	1.121	0	1	DCAF	
CC(=O)O[C@H]1C2=C(C)C(=O)O[C@@]2(O)C[C@@]2(C)[C@@H]3C[C@@H]3[C@](C)(O)[C@@H]12	1772582963	RROJNLPNTYAPCD-SYWJMGLASA-N	322.357	0.907	0	1	DCAF	
NS(=O)(=O)c1ccc(-c2nnnn2-c2ccc(O)cc2)cc1	1857585395	QVKWTEUSDBBUFW-UHFFFAOYSA-N	317.330	0.682	0	1	DCAF	
CNCCc1c[nH]c2ccc(CN3CCN(C)S3(=O)=O)cc12	13738513	YBKXXWBMSIFLCS-UHFFFAOYSA-N	322.434	0.922	0	1	DCAF	
N[C@H]1N[C@@H](N)[C@@H]2C[C@@H](CN3CC[C@H]4CCCC[C@H]43)CC[C@H]2N1	33821541	HDQIGGQUKAQTGU-MEYDAADVSA-N	307.486	0.756	0	1	DCAF	in-vitro
C/C=C1/C[C@@H](C)[C@@H](O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@H]23	34951124	GDNOZPZFNGELHS-YWLZNFDXSA-N	321.373	0.803	0	1	DCAF	
C[C@]12C=C[C@H](O)[C@]3(C)C(=O)O[C@@H]([C@@H]13)[C@H]1O[C@]13COC(=O)C=C23	49088204	OAEPKMHZKLINLT-DROGQQTCSA-N	304.298	0.106	0	1	DCAF	
O=C(NCn1cncn1)c1nc(-c2cccs2)nc(O)c1O	49111343	GHFLLAPYJSBHON-UHFFFAOYSA-N	318.318	0.595	0	1	DCAF	
CC(=O)N[C@@H]1CC[C@H](CCNC(=O)C2CCCC2)O[C@@H]1CO	95903511	AJWAIBTXRHZZRH-RBSFLKMASA-N	312.410	0.728	0	1	DCAF	
O=C(O)C[C@@H](NC(=O)C[C@@H]1C(=O)Nc2ccccc21)C(=O)O	100195780	SDOOMIWSQMGJCL-WCBMZHEXSA-N	306.274	0.157	0	1	DCAF	in-vitro
O=c1nc2n(cc1/C=C\Br)[C@@H]1C[C@@H](O)[C@@H](CO2)O1	195516037	KQCPLTZMVKCRIV-BAHHFAJJSA-N	315.123	0.650	0	1	DCAF	
CSC[C@]1(C)c2[nH]cnc2C[C@H]2C(=O)N3CCC[C@H]3C(=O)N21	963213828	HOSOEVZWDQCGIA-ZIBATOQPSA-N	320.418	0.746	0	1	DCAF	
Cn1nc(C(=O)NC2CCC(O)CC2)c2ccccc2c1=O	3560060	MPORRGZKFZWPGG-UHFFFAOYSA-N	301.346	0.967	0	3	DCAF	
COC1(OC)CC(CO)(COc2cc(Cl)nc(N)n2)C1	1645792	ZSVOIYQMRPGVFE-UHFFFAOYSA-N	303.746	0.853	0	1	DCAF	
NS(=O)(=O)c1ccc(NNS(=O)(=O)C(F)(F)F)cc1	13835278	SEKGXVOXJWBTLD-UHFFFAOYSA-N	319.286	0.100	0	1	DCAF	
N=C(N)NCCC[C@H](NC(=O)c1c[nH]c2ccccc12)C(=O)O	14517379	KUCNFTSTXGUFOR-LBPRGKRZSA-N	317.349	0.614	0	1	DCAF	biogenic
NS(=O)(=O)c1ccc(CN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1	96910275	DHQMCIMTRYMGID-BETUJISGSA-N	320.370	0.785	0	1	DCAF	
O=c1cc(OC[C@@H](O)CN2CCOCC2)c2ccccc2o1	299854968	ARHAGSCPEROKGD-LBPRGKRZSA-N	305.330	0.865	0	1	DCAF	
Cc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1857617233	FFRYCGOSSQOBHH-IDTAVKCVSA-N	305.290	0.097	0	1	DCAF	
CN1CCN(c2nccc(-c3cnn(C)c3)n2)C[C@@H]1CCO	23398315	LYNMTRRDWOCYHJ-ZDUSSCGKSA-N	302.382	0.380	0	1	DCAF	
O=[P@@]1(O)OC[C@H]2O[C@@H](n3nnc4ccccc43)[C@H](O)[C@@H]2O1	27519223	HCHQPDVYSBFMNE-GWOFURMSSA-N	313.206	0.205	0	1	DCAF	
CN1[C@H]2CC(OC(=O)C=Cc3ccccc3)C[C@H]1[C@@H](O)[C@@H]2O	2356578849	IZCQGLARMPGXJE-XJNFMUPTSA-N	303.358	0.810	0	1	DCAF	
CC(C)NC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1N(C)CCc1ccccn1	2356825054	HBJCPBRXVRSYOU-YVSFHVDLSA-N	323.437	0.043	0	1	DCAF	
CCCCOc1nc(N)nc2c1ncn2/C=C1/CC1(CO)CO	84722906	RHIJVJQANFGUJD-POHAHGRESA-N	319.365	0.803	0	1	DCAF	
O=C(O)C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1	95677691	QPJNNDOFKLWHFX-BIMULSAOSA-N	309.293	0.715	0	1	DCAF	
COC(=O)CC[C@H](N)c1nc2ccc(S(C)(=O)=O)cc2[nH]1	587260424	VXVXHZOSSOBPFT-VIFPVBQESA-N	311.363	0.919	0	1	DCAF	
O=C(NN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)[C@@H](O)c1ccccc1	13153122	VXRTUXGMCSLHLX-ZSLBOAEBSA-N	312.325	0.558	0	1	DCAF	
COc1cc2c(cc1Cl)[C@]1(NC(=O)NC1=O)N(C)C(=O)N2	13455999	SBSBAKWTLBRYJT-LBPRGKRZSA-N	310.697	0.818	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O)Nc1nncs1	3905343	IVHYUQDKEMZHSK-SPJNRGJMSA-N	319.346	0.424	0	1	DCAF	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	100830861	JOHLBVHVVBAEGN-VRTRDQHZSA-N	316.394	0.630	0	1	DCAF	in-man
CC[C@H](C(=O)O)[C@@H]1O[C@@H]2OC=C(C(=O)OC)[C@@H]3C=C[C@@]1(O)[C@@H]23	2356429805	ILVQHXXGELZSSA-FWZWAETFSA-N	310.302	0.443	0	1	DCAF	
O=C(c1ccccc1F)N1C[C@H]2COCCN2C2(CNC2)C1	2356462416	QTARGJKJIURBMO-LBPRGKRZSA-N	305.353	0.324	0	1	DCAF	
O=C(C[C@]1(C(=O)O)CCC[C@H](CO)[C@@H]1O)c1cc(O)ccc1O	2356815202	CPNZZPJVTYYGTI-WKFLNTIRSA-N	324.329	0.895	0	1	DCAF	
COC1=CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](OC(C)=O)c1ccccc1	36378706	DQJXODINMCPGGU-UGUYLWEFSA-N	322.313	0.468	0	1	DCAF	
Cc1cn([C@@H]2CCN(C[C@H]3COC(C)(C)O3)O2)c(O)nc1=O	263609143	USLXQSDJLZPARW-QWRGUYRKSA-N	311.338	0.545	0	1	DCAF	
O=C(O)Cn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1	1625346	GXMSXYTXUUJERF-UHFFFAOYSA-N	300.274	0.019	0	1	DCAF	
CNC(=O)NCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	3589513	XEXVTTSSGLUEMU-CQSZACIVSA-N	320.393	0.517	0	1	DCAF	
CC(=O)O[C@@]1(C)CC(=O)OCC2=CCN3CC[C@@H](OC(=O)C1)[C@H]23	13452129	BNGPHQUXXYPQBM-KCXAZCMYSA-N	323.345	0.571	0	1	DCAF	
N[C@H](CSc1[nH]c2ccccc2c1C[C@@H](N)C(=O)O)C(=O)O	14824030	MGVCAXMLCYZGFI-NXEZZACHSA-N	323.374	0.626	0	1	DCAF	biogenic
CCOC(=O)c1ccc2c(c1)[n+]([O-])c(C(=O)OC)c(C)[n+]2[O-]	96911054	HRVDJRQDNYSQSD-UHFFFAOYSA-N	306.274	0.378	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccccc1	169353630	HLRHJZJMKXFFTI-RYUDHWBXSA-N	303.318	0.529	0	1	DCAF	
CNS(=O)(=O)c1cc(-c2nc3nccc(N)c3[nH]2)n(C)c1	586946985	HGBOXVPOHVUJND-UHFFFAOYSA-N	306.351	0.454	0	1	DCAF	
CC1=C(c2ccc3nc(CC(=O)N(C)C)[nH]c3c2)NNC(=O)C1	587197005	GFLIJVQCKPWHBR-UHFFFAOYSA-N	313.361	0.949	0	1	DCAF	
C[C@]12CCC(=O)C[C@@]1(O)Cc1cc3c(O)nc(O)nc3nc12	587561415	QJZRKIAGPLJFMX-CABCVRRESA-N	301.302	0.734	0	1	DCAF	
CCN1CCC(NC(=O)c2nc3c(C(N)=O)cccc3[nH]2)CC1	1772657174	CTOIQYANQUWDMY-UHFFFAOYSA-N	315.377	0.876	0	1	DCAF	
CCNC(=S)Nc1ccc(S(=O)(=O)NCCN)cc1	1857577955	IQEKQYAWFXIBRC-UHFFFAOYSA-N	302.425	0.230	0	1	DCAF	
O=C(O)c1nonc1NCn1nnnc1Cc1ccccc1	1857601115	PUTXFHUYYIJFOM-UHFFFAOYSA-N	301.266	0.415	0	1	DCAF	
NC[C@@]1(COc2ccc(C(F)(F)F)cn2)C[C@H](O)[C@H](O)C1	2356340583	SQRDUVDHLWKTEA-IAZYJMLFSA-N	306.284	0.940	0	1	DCAF	
CC1(C)[C@@H]2CC[C@]1(C)C[C@H]2O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	2356536458	KYOOOHWGMSUHMK-AAGZXYJUSA-N	316.394	0.018	0	1	DCAF	
CN(C)c1ccc(-c2nnnn2[C@@H]2CO[C@@H]3[C@H](N)CO[C@@H]32)cc1	2356841856	MIPMLZUOSKPTSA-AAVRWANBSA-N	316.365	0.072	0	1	DCAF	
CCCCC(=O)O[C@@H]1[C@@H]([C@@H](O)CO)O[C@@H]2OC(C)(C)O[C@@H]21	26941365	YMYBJIACIPDUHX-VECUTGAWSA-N	304.339	0.318	0	1	DCAF	
CC(C)[C@@H](NC(=O)[C@@H](C)NC(=O)Cc1ccccc1)C(=O)O	59139967	GKCPABDZDAOYSZ-BXUZGUMPSA-N	306.362	0.959	0	1	DCAF	
CC(C)NC[C@H](O)COc1ccc(NS(C)(=O)=O)cc1	29328158	WEHBLOLHUXXQND-LBPRGKRZSA-N	302.396	0.796	0	1	DCAF	
COc1cc(O)c2c(c1O)[C@H](O)[C@@H]1C[C@](C)(O)[C@@H](O)C[C@H]1C2=O	2356606332	LNMXRONIHUOFQM-QQEIENMKSA-N	324.329	0.474	0	1	DCAF	
COC(=O)C[C@@H](OC(=O)/C=C/c1ccc(O)c(OC)c1)C(=O)O	238765005	CTGMCYNSUYQXFH-FVOPLDGLSA-N	324.285	0.974	0	1	DCAF	
CN(C)C(=O)COC[C@@]12COC[C@@H]1CN(Cc1ccco1)C2	299842900	JYNJCTCEYJIRCO-XJKSGUPXSA-N	308.378	0.833	0	1	DCAF	
CC(C)NC(=O)[C@H]1C[C@H]2OCCN(Cc3cnn(C)c3)[C@@H]2C1	299842896	JVRIENHSBRWCCS-RBSFLKMASA-N	306.410	0.924	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2cc(Br)cnc2[nH]1	586886145	DVPQDYSDLGQSKA-WDSKDSINSA-N	302.084	0.199	0	1	DCAF	
COCCN1C[C@H](C(=O)NCc2ncccc2C)CCC1=O	12308464	PYCPLGZSDCGUKU-CYBMUJFWSA-N	305.378	0.891	0	3	DCAF	
COCC1(CNC(=O)c2nc3ccccc3[nH]2)C[C@H](O)[C@@H](O)C1	2356318780	YJRJLUCUMSQXFN-STQMWFEESA-N	319.361	0.441	0	1	DCAF	
CN1[C@@H](C(=O)NCC2CC2)C[C@@H]2CN(c3ncccn3)C[C@@H]21	96088874	XSRGIMFUYLWREZ-MCIONIFRSA-N	301.394	0.512	0	1	DCAF	
C[C@H]1C(=O)OCC2=CCN3CC[C@H](OC(=O)[C@H](C)[C@@]1(C)O)[C@@H]23	238773794	PSUFRPOAICRSTC-SFTUUXBHSA-N	309.362	0.493	0	1	DCAF	
CC1(C)OC(=O)C(c2nc3ccc(S(N)(=O)=O)cc3[nH]2)=C1N	587255128	FQDZVXDNUJRJQJ-UHFFFAOYSA-N	322.346	0.216	0	1	DCAF	
O=C(O)[C@H]1Cc2c(cnc3ccccc23)[C@]2(CCCNC2=O)N1	963220629	FDAZCGKSJORVKW-PBHICJAKSA-N	311.341	0.939	0	1	DCAF	
Cc1nc2nccnc2cc1NC(=O)CN1CCN(C)CC1	1772651325	ZYLLDHCCEJOBRR-UHFFFAOYSA-N	300.366	0.519	0	1	DCAF	
O=C(S[C@]12CC[C@H](O)[C@H]1C(=O)NC2=O)c1ccc(F)cc1	1772642092	QVUKTKHUJFVCJN-PKFCDNJMSA-N	309.318	0.865	0	1	DCAF	
N[C@H](Cc1ccccc1)[C@H](O)C(=O)NCCCCCC(=O)O	169319085	YGHPIBRDERBCTQ-HIFRSBDPSA-N	308.378	0.679	0	1	DCAF	
C[C@H]1OC(P(=O)(O)O)=CC[C@@H]1n1cnc2c(N)ncnc21	28762194	LURJUGLYUIGIRZ-RQJHMYQMSA-N	311.238	0.778	0	1	DCAF	
O=C(NC(CO)CO)[C@@H]1C[C@H](CCc2ccccc2)CCN1	1911575950	UEXCVDZUDMERDM-ZBFHGGJFSA-N	306.406	0.457	0	1	DCAF	
C[C@H]1CNc2c(NCc3ccccc3)c(=O)n(CCN)c(=O)n21	82211091	ZQZLHCHZFXETDQ-NSHDSACASA-N	315.377	0.567	0	1	DCAF	
Cc1ccc2c(c1)C=NN(S(=O)(=O)c1ccc(N)cc1)B2O	195144403	CGRTWLOQLDDJPY-UHFFFAOYSA-N	315.163	0.303	0	1	DCAF	
Cc1cc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)[nH]n1	299807184	HLZWMZMNUGNHBB-QHBYBSOTSA-N	312.329	0.416	0	1	DCAF	
C[C@](N)(c1ccc(S(=O)(=O)O)cc1)c1nc2cnncc2[nH]1	586960076	VALGNBAKRAWNER-ZDUSSCGKSA-N	319.346	0.822	0	1	DCAF	
O=C(O)c1ccc(CO[C@@H]2C=C[C@@](O)(C(=O)O)C[C@H]2O)cc1	13531605	SBLOMDGQPZRGOF-JMSVASOKSA-N	308.286	0.407	0	1	DCAF	
Cn1c(O)c(/C=N/C2CC(C)(C)NC(C)(C)C2)c(=O)n(C)c1=O	6241000	NSSYEYLCXHXQIE-RQZCQDPDSA-N	322.409	0.518	0	1	DCAF	
CCOC(=O)[C@H](C)NC(=O)[C@@H](O)[C@H](N)CSCC(C)C	14964987	MEGZWHWALUAWJD-AXFHLTTASA-N	306.428	0.132	0	1	DCAF	
NS(=O)(=O)c1ccc(CC(=O)c2cccc(C(=O)O)n2)cc1	27522388	XYVRSURBTKHEKO-UHFFFAOYSA-N	320.326	0.853	0	1	DCAF	
O=C1N[C@H](C(=O)NCCO[N+](=O)[O-])[C@H](c2ccccc2)S1	29321298	YDVAMNIFSXOGPN-UWVGGRQHSA-N	311.319	0.877	0	1	DCAF	
Cc1cc2[nH]c(=S)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2cc1C	64564508	FGFPISQFVBBAPC-FDYHWXHSSA-N	310.375	0.927	0	1	DCAF	
O=C(O)[C@@H]1CCCN1C(=O)CNC12C[C@@H]3C[C@H](C1)C[C@@](O)(C3)C2	100957000	KWZNLUFQUDQQJU-HEQPMXHWSA-N	322.405	0.735	0	1	DCAF	
CC=C(C)C(=O)O[C@@H]1C[C@@]2(C)O[C@@]3(CC2=O)C(CO)=C[C@@H](O)[C@H]13	2356755047	CTKLVKWVJNHUGO-XWBAZOGBSA-N	322.357	0.664	0	1	DCAF	
C=C1C(=O)O[C@@H]2[C@@H]1[C@H](OC(C)=O)C[C@]1(C)C(=O)C=C[C@](C)(O)[C@H]21	15108631	CHLFYHWCCBYJGC-OZTIPCMYSA-N	320.341	0.932	0	1	DCAF	biogenic
C=C[C@]12COC(=O)C(=C)[C@@H]1[C@H](O)[C@@H](C(=C)C(=O)OC)[C@H](O)C2	17420427	YTDYKYPXYRZGQN-FSPSUXSGSA-N	308.330	0.359	0	1	DCAF	biogenic
CCN[C@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21	26503895	QUEWYBQAGQXUCP-ZETCQYMHSA-N	310.422	0.224	0	1	DCAF	
CC(C)(C)c1cn([C@H]2C[C@@H](O)[C@@H](CO)S2)c(=O)[nH]c1=O	27876591	LLAYHABBEHJNRR-OPRDCNLKSA-N	300.380	0.191	0	1	DCAF	
CC[C@H](CP(=O)(O)O)OCCn1cnc2c(=O)[nH]cnc21	45350210	WLWRLYCRISPQDH-MRVPVSSYSA-N	316.254	0.093	0	1	DCAF	in-vivo
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)S2)cc1-c1ccccc1	66260186	JDXCNXKRHMVALP-YNEHKIRRSA-N	320.370	0.561	0	1	DCAF	
CO[C@@H]1C=C[C@]23C(=O)C=[N+]([C@@H](O)c4cc5c(cc42)OCO5)[C@H]3C1	84739280	LSAJGDLRWGSUMV-MYJYUXGZSA-N	314.317	0.667	0	1	DCAF	
CC[C@H](C)[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O	169319091	BFHSOUBSVBDGEA-GHYVTOPFSA-N	308.378	0.533	0	1	DCAF	
CN1CCO[C@H](Cn2cnc(-c3cc(C(=O)O)ccn3)c2)C1	225945116	XVIKJBZPEYLLFN-LBPRGKRZSA-N	302.334	0.974	0	1	DCAF	
CC(=O)NC[C@@H]1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC=C(C)C[C@H](O)[C@H]21	253664571	BJPFXUIOSIBHJD-OJTIBXMRSA-N	323.389	0.929	0	1	DCAF	
O=C(O)[C@@H](O)[C@@H](O)c1nc2cc(Br)cnc2[nH]1	586886143	DVPQDYSDLGQSKA-RITPCOANSA-N	302.084	0.199	0	1	DCAF	
CC(C)NC(=O)NC[C@@H]1OC[C@H](NCc2cccs2)[C@H]1O	2356287381	HXEUIDPLOPBEGC-RWMBFGLXSA-N	313.423	0.674	0	1	DCAF	
CO[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2NC(=S)NC1CCCCC1	2356850103	PODBCUQSZPUNKP-FDYHWXHSSA-N	300.424	0.964	0	1	DCAF	
CNC(=O)[C@@H]1[C@H](c2ccc(OP(=O)(O)O)cc2)[C@H]1C(=O)O	33821484	GIIUHKRUTUSHAB-IVZWLZJFSA-N	315.218	0.318	0	1	DCAF	in-vivo
CC(=O)OCOn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O	98084721	BJGFLRDDPFXLSR-UHFFFAOYSA-N	322.342	0.945	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@H]1c1ccccc1F	169353681	ZUFKPTODUXVTSQ-NEPJUHHUSA-N	321.308	0.668	0	1	DCAF	
C[C@@]12COC(=O)[C@]1(C)[C@](C)(O)[C@@]13CC(=O)O[C@@]1(C)CC[C@]23O	2356461554	LJBFDOGSIRLQPR-GWNLFYIMSA-N	310.346	0.537	0	1	DCAF	
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](N)CC[C@@]3(O)[C@H]1C5	29396011	KMVAXAKRXABEMD-NZQXGWJPSA-N	302.374	0.503	0	1	DCAF	
CC(C)CC(=O)O[C@@H]1OC=C(CO)[C@@H]2C[C@H](O)[C@@H](CO)[C@@H]12	2356479441	PWJFLTCGPYRIGH-XXUMUBMXSA-N	300.351	0.414	0	1	DCAF	
C[C@H](NC[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccc(Cl)cc1	40981058	PGVRTVOSEZTPKW-CWTILBNLSA-N	301.770	0.472	0	1	DCAF	
O=C(O)C[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@H](CO)O1	95907562	LEDRVDABTSGIIU-BIMULSAOSA-N	311.309	0.939	0	1	DCAF	
COc1ccc(S(=O)(=O)Cc2nc3c(N)ncnc3[nH]2)cc1	586921067	WOXSOVFSTUPHGY-UHFFFAOYSA-N	319.346	0.918	0	1	DCAF	
O=C1C[C@@H]2c3ccccc3[C@H]1[C@H]1C(=O)N(c3nc[nH]n3)C(=O)[C@H]21	5379445	PBKAZFMLMDKALA-OJAKKHQRSA-N	308.297	0.764	0	1	DCAF	
CN(C)C(=O)Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1	16954548	RXUALEBZXFZLOR-UHFFFAOYSA-N	302.382	0.503	0	1	DCAF	
O=C(CN1C(=O)[C@H]2[C@@H]3C=C[C@@H](C3)[C@H]2C1=O)Nc1nncs1	83353	SVMRWIPMKGVEKH-SWOGREBESA-N	304.331	0.284	0	1	DCAF	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](NC(C)=O)[C@H]1O	1746377	SZNIHFUZKXFSMY-YUDUXTHKSA-N	323.345	0.338	0	1	DCAF	biogenic
CCCOC(=O)OC[C@H](CO)CCn1cnc2cnc(N)nc21	27082992	VHLDTVSRPZSLIA-JTQLQIEISA-N	323.353	0.970	0	1	DCAF	
O=C1Nc2cc(NC(=O)C(F)(F)F)ccc2N2CCNC[C@@H]12	29571691	FGHZJFKRQUTGKG-JTQLQIEISA-N	314.267	0.918	0	1	DCAF	
CN(C)CCNc1n[n+]([O-])c2cc3c(cc2[n+]1[O-])CCCCC3	102052801	JLSBRVPEBNGMEN-UHFFFAOYSA-N	317.393	0.744	0	1	DCAF	
NC[C@H](O)COCCCCOc1ccc(F)c(C(N)=O)c1F	299819046	ABIOGBUVGSUJNH-VIFPVBQESA-N	318.320	0.559	0	1	DCAF	
COc1cccc2ncnc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c12	584905715	VWYRWNYOVVVFRV-NKBRHBOISA-N	305.334	0.153	0	1	DCAF	in-vitro
CC(C)=CC(=O)N=c1ccn([C@@H]2C[C@H](O)[C@@H](O)[C@H](C)O2)c(O)n1	2356325992	TYKNEQGBFJLSFS-NUZBWSBOSA-N	323.349	0.011	0	1	DCAF	
COc1ccc(C=CC(=O)O[C@H]2[C@@H](O)[C@H](O)[C@@H](C)O[C@H]2O)cc1	2356756817	RUVCBEISUXQMPA-CUSBNPELSA-N	324.329	0.079	0	1	DCAF	
CC[C@H](C)NC(=O)C1CCN(S(=O)(=O)c2c[nH]cn2)CC1	4929758	OEICPERONMYIFJ-JTQLQIEISA-N	314.411	0.725	0	1	DCAF	
CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)NCc1ccccc1	96916958	HXQBGJJWXUPSKD-HNNXBMFYSA-N	322.405	0.579	0	1	DCAF	
CN1CCN(c2ccc3nc(COCC(=O)O)[nH]c3c2)CC1	587564560	WAIGYLILSGBMFT-UHFFFAOYSA-N	304.350	0.916	0	1	DCAF	
COC(=O)[C@@H]1[C@H](O)C(C)=CO[C@@H]2Oc3cccc(O)c3C(=O)[C@H]12	2356720562	CVSKSSNNXWXUSO-BCUIYNNISA-N	320.297	0.994	0	1	DCAF	
Cc1cc2c(cc1C)=C1N=NNN1[C@@H](N1CCCCC1)C(=O)N=2	199242999	IJTWECNOIISSEG-MRXNPFEDSA-N	312.377	0.528	0	3	DCAF	
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)[C@H](C)[C@H]12	3784524	OUXTYMOXZJQTDG-FNCVBFRFSA-N	313.379	0.070	0	1	DCAF	
N=C(N)c1ccc(C2=NO[C@H](CC(=O)NCCC(=O)O)C2)cc1	13760800	NENLGQJHPDXGES-NSHDSACASA-N	318.333	0.445	0	1	DCAF	
CN1CCc2c(c(Br)cc3[nH]c(=O)c(=O)[nH]c23)C1	27200207	YKNWTELUDKVBEG-UHFFFAOYSA-N	310.151	0.967	0	1	DCAF	
O=C(Nc1ccccn1)c1c(Cl)nc2n1CCS2(=O)=O	96191351	ASQGTRROLNWDRY-UHFFFAOYSA-N	312.738	0.971	0	1	DCAF	
Cn1c(=O)c2cc(Cc3cccc(F)c3)c(=O)[nH]c2n(C)c1=O	212429182	KRHIBMIIIVWLSL-UHFFFAOYSA-N	315.304	0.655	0	1	DCAF	
O=C(O)[C@@H](O)[C@H](O)c1nc2cc(Br)cc(F)c2[nH]1	586889491	MCHBRWXZEFODLK-YUMQZZPRSA-N	319.086	0.943	0	1	DCAF	
CCS(=O)(=O)c1ccc2nc(C[C@@H](O)CC(=O)O)[nH]c2c1	586893316	XLUMDYDEMHLCTE-MRVPVSSYSA-N	312.347	0.735	0	1	DCAF	
COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN[C@@H](C(=O)O)[C@@H]41)[C@@H](C2)C3=O	587439657	MCQBKBICPIQKDL-QEEUZRLUSA-N	315.325	0.874	0	1	DCAF	
O[C@@H]1[C@H](NCc2cccc(F)c2)[C@H]2CO[C@@H](O2)[C@H]1n1cccn1	2356646670	LQJIXCGDTZJYEN-LJIZCISZSA-N	319.336	0.838	0	1	DCAF	
Cc1n(CCCN(C)S(=O)(=O)C(F)(F)F)cc[n+]1C	28770360	JYWOZXWUPXPSRM-UHFFFAOYSA-N	300.326	0.793	0	1	DCAF	
Cc1cc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@@H]5C[C@H]45)[C@H]3C2=O)n[nH]1	35323130	HLZWMZMNUGNHBB-QXRWUGBQSA-N	312.329	0.416	0	1	DCAF	
C[C@@H]1COc2cc(N3CCC[C@@H]3CO)ccc2S(=O)(=O)N1	96020886	KKFYJNPOKGVBTF-ZYHUDNBSSA-N	312.391	0.707	0	3	DCAF	
N=c1[nH]cc2nc(-c3cnc4ncnn4c3C(F)F)nc-2[nH]1	587128275	KHNSXYVLCYUJLI-UHFFFAOYSA-N	303.236	0.759	0	1	DCAF	
O=C(Cc1ccccc1)S[C@]12CC[C@H](O)[C@H]1C(=O)NC2=O	1772658073	QECWTIBWJCJLJU-ITDIGPHOSA-N	305.355	0.655	0	1	DCAF	
Nc1c(C(=O)Nc2nc3ccccc3s2)cnc2nnnn12	45298796	LKSRBMGQWWZQPY-UHFFFAOYSA-N	312.318	0.964	0	1	DCAF	
O[C@H]1O[C@H](CSc2ccc(Br)cc2)[C@@H](O)[C@H]1O	49021014	UOJULTDGRSNLRM-DBIOUOCHSA-N	321.192	0.980	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccc(C)cc1	169353640	UOUCJWFIPMEIDJ-QWHCGFSZSA-N	317.345	0.837	0	1	DCAF	
O=C(CCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)NC[C@@H]1CCCO1	195455532	MWEFAQMXOZMFMI-MUGBGTHKSA-N	318.373	0.479	0	1	DCAF	
COc1cc2c3c(c1)O[C@]1(C[C@@H]4CN[C@H](C(=O)O)[C@@H]41)[C@@H](C2)C3=O	587439662	MCQBKBICPIQKDL-RCHQXGEYSA-N	315.325	0.874	0	1	DCAF	
Cn1ccnc1CN[C@@H]1CO[C@H](CNC(=O)CC(C)(C)C)[C@@H]1O	2356287231	FNMPYYNWCPKUQH-LALPHHSUSA-N	324.425	0.190	0	1	DCAF	
CO[C@@H]1CO[C@H](Oc2cccc3c2NC(=O)CC3)[C@@H](O)[C@H]1O	2356407880	NSDGUUOFDZEZOW-SDJAHQOYSA-N	309.318	0.043	0	1	DCAF	
Cc1ccc(S(=O)(=O)N2CC(=O)N3CCCO[C@@H]3C2)cc1	36389441	SCGXFJSISBHDRU-CQSZACIVSA-N	310.375	0.574	0	3	DCAF	
O=C(NC[C@@H]1OC[C@H](NCc2ccc(F)cc2)[C@H]1O)C1CC1	2356288233	YRYSWJVCOCKLQY-SOUVJXGZSA-N	308.353	0.570	0	1	DCAF	
COc1cccc(CN2CCN(C)C[C@H]2C2=NCCN2)c1OC	55906554	FCJIEVDSCWLCFJ-AWEZNQCLSA-N	318.421	0.822	0	1	DCAF	
O=C(NCc1ccc(Cl)cc1)[C@@H](CCO)N1CCNCC1	66104204	KLUJDBKZZHZQHH-CQSZACIVSA-N	311.813	0.612	0	1	DCAF	
CC[C@@H](C(N)=O)N1C[C@@H](CS(=O)(=O)c2ccccc2)CC1=O	33978528	XPQPVUWOPMVDPW-AAEUAGOBSA-N	324.402	0.573	0	1	DCAF	
NCCCCCNc1nc(N)n2nc(-c3ccco3)nc2n1	73292789	ZRWJTZFUIPHPSC-UHFFFAOYSA-N	302.342	0.902	0	1	DCAF	
C[C@H]1Cc2cc3c(cc2C1)[n+](=O)nc(NCCN(C)C)n3O	48998383	ULLDUSNVELXMDL-JTQLQIEISA-N	304.374	0.896	0	1	DCAF	
C[C@]1(C(=O)NCCN2CCOCC2)CON=C1c1ccccc1	82231921	JUOICUMJKYJUHP-KRWDZBQOSA-N	317.389	0.876	0	1	DCAF	
CNC[C@@H]1Oc2c(N)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95852472	CZXYLKJVFUIZEK-MJVIPROJSA-N	307.394	0.708	0	1	DCAF	
CCC(CC)O[C@@H]1C=C(C(=O)NOC)C[C@H](N)[C@H]1NC(C)=O	299841465	ZYHJMOZGMHULPA-BFHYXJOUSA-N	313.398	0.400	0	1	DCAF	
OC[C@@H](O)[C@@H](O)c1nc2c(Br)cnc(Cl)c2[nH]1	586891327	QBLKCMMJDALTGF-CLZZGJSISA-N	322.546	0.760	0	1	DCAF	
Cc1ncnc2c1c1sccc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	1772654911	JCSJNSARRWNXLR-IDTAVKCVSA-N	321.358	0.566	0	1	DCAF	
CCOC(=O)c1cccc(NC(=O)c2c(O)[nH]c(=O)[nH]c2=O)c1	100473947	BZNDEFJMUGRRQS-UHFFFAOYSA-N	319.273	0.198	0	3	DCAF	
Cn1c(=O)c2c(nc(OC[C@H]3CC=CCC3)n2C)n(C)c1=O	72176336	LSFNRECFUWLSQW-JTQLQIEISA-N	304.350	0.706	0	1	DCAF	
CS[C@@H]1NC(=O)[C@](Cc2ccc(O)cc2)(SC)NC1=O	14443952	ALVTZOKFXMRGEB-AAEUAGOBSA-N	312.416	0.929	0	1	DCAF	biogenic
COC(=O)CNc1nc(N2CCC(C(N)=O)CC2)ncc1C	82203683	WLSWMURZAXEMHI-UHFFFAOYSA-N	307.354	0.072	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2ccc(OC(F)(F)F)cc2[nH]1	586888473	KOBXBFBUPWVSHH-HTQZYQBOSA-N	306.196	0.940	0	1	DCAF	
CCOC(=O)[C@]1(CC)N[C@@H](c2ccco2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	169355448	FNQXFFKVMKUUJD-LSSIXWDNSA-N	320.345	0.867	0	1	DCAF	
c1cc2nc(N3CCNCC3)nc(N3CCOCC3)c2s1	1570284	FYBPFTXUSFHANO-UHFFFAOYSA-N	305.407	0.938	0	1	DCAF	
CC(C)NC[C@H](O)COc1ccc(N(C)S(C)(=O)=O)cc1	29330256	PEVUDDHZZFJYBF-ZDUSSCGKSA-N	316.423	0.820	0	1	DCAF	
Cc1cn([C@H]2CS(=O)(=O)c3ccccc3CO2)c(=O)[nH]c1=O	35995383	MLXUNTCERSKVGG-GFCCVEGCSA-N	322.342	0.348	0	1	DCAF	
CCOC(=O)c1cc(Cn2cnc3onc(C)c3c2=O)on1	71928123	UTUIJEUXFURFMG-UHFFFAOYSA-N	304.262	0.906	0	1	DCAF	
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1n1c(-c2ccccc2)n[nH]c1=O	1857978	GYYVITKSWGATRC-RYUDHWBXSA-N	310.313	0.826	0	1	DCAF	
COc1cc(-c2cnn(CC(=O)Nc3cnn(C)n3)c2)ncn1	19112219	INLUWWRUGIZMQS-UHFFFAOYSA-N	314.309	0.116	0	1	DCAF	
CC(=O)NC[C@@H]1OC(=O)N2c3ccc(S(C)(=O)=O)cc3C[C@@H]12	28241998	IXQWVEQBMLKAMO-STQMWFEESA-N	324.358	0.476	0	1	DCAF	
CO[C@@H]1O[C@H](Cn2cc(C(C)(C)O)nn2)[C@H]2OC(C)(C)O[C@@H]12	45364371	RWBXIDYOFKCKDL-HJQYOEGKSA-N	313.354	0.397	0	1	DCAF	
NS(=O)(=O)c1ccc(CCc2nc3cnnc(O)c3[nH]2)cc1	586930275	PSCPMQOVWIXZGK-UHFFFAOYSA-N	319.346	0.491	0	1	DCAF	
O=C(C[C@@H]1C[C@@H]2O[C@H](CNC3CCCC3)[C@@H](O)[C@H]2O1)NC1CC1	2356305069	PRANUJROIQXYLC-CTTHAOKLSA-N	324.421	0.473	0	1	DCAF	
OCC[C@@H]1C[C@H](O)[C@@H](O)[C@@]2(OCc3cc(Cl)ccc32)O1	61922610	SEEPRJVRMHDUOT-CABNGKKXSA-N	300.738	0.916	0	3	DCAF	
O=C1c2cc3c(cc2OCN1CCO)C(=O)N1CCC[C@H]1O3	72170831	HTVNVVMJIBTLFH-CYBMUJFWSA-N	304.302	0.426	0	1	DCAF	
CN1CN(CCCC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C1=O	40568240	WXVUUUNVHHTOIB-ZDUSSCGKSA-N	319.361	0.904	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2cc(Br)ncc2[nH]1	586892492	SUFPCUWSWACDMT-NKWVEPMBSA-N	302.084	0.199	0	1	DCAF	
CCc1c(O)c(=O)ccn1CCCCOC(=O)CCC(=O)CN	1772600223	RWHWSELKBORRLS-UHFFFAOYSA-N	324.377	0.748	0	1	DCAF	
CNC[C@H]1Oc2c(N)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C	95845714	CZXYLKJVFUIZEK-COPLHBTASA-N	307.394	0.708	0	1	DCAF	
CN(C)Cc1ccc(CSCCC(=N)NS(N)(=O)=O)o1	29478079	FHKAWEKTXPWLLT-UHFFFAOYSA-N	320.440	0.735	0	1	DCAF	
COCCn1c(=O)c(NC(C)=O)c2n(c1=O)C[C@H](C(C)C)N2	82206698	ODPZSAPBMCWGIK-SNVBAGLBSA-N	310.354	0.065	0	1	DCAF	
O=C(O)C[C@@H]1CC[C@@H](NC(=O)c2ccccc2F)[C@@H](CO)O1	95907568	LEDRVDABTSGIIU-ZWKOPEQDSA-N	311.309	0.939	0	1	DCAF	
CCCCC[C@@H](CO)NC(=O)/C=C/c1c(C)[nH]c(=O)[nH]c1=O	169323039	RQXVDTBLXMCDFU-AEZGRPFRSA-N	309.366	0.442	0	1	DCAF	
COC(=O)Nc1ccc(-c2nc3c(O)nc(N)nc3[nH]2)cn1	587245140	OOQKCYQDPRSDCR-UHFFFAOYSA-N	301.266	0.881	0	1	DCAF	
COC(=O)/C=C/c1oc(=O)c(CO)c(OC)c1COC(C)=O	1772589520	UOAXOVPNBKZNHA-SNAWJCMRSA-N	312.274	0.390	0	1	DCAF	
NC(=O)c1cccc2[nH]c(C(=O)N3C[C@H]4CCCN[C@H]4C3)nc12	1772596993	XFHBKKPTBUHRGC-SKDRFNHKSA-N	313.361	0.486	0	1	DCAF	
O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccc(O)cc2c1=O	3842786	CZAVQJNRLVSWBX-CABCVRRESA-N	317.345	0.174	0	1	DCAF	
Cn1nc(C(=O)N2CCc3[nH]nc(C4CCC4)c3C2)ccc1=O	23431731	MCNGTVRYGWWFMW-UHFFFAOYSA-N	313.361	0.969	0	1	DCAF	
O=C(C=Cc1ccc(O)cc1)O[C@@H]1C=C(C(=O)O)C[C@H](O)[C@@H]1O	2356655776	LKLFKFQUYFROPV-GUTXKFCHSA-N	320.297	0.454	0	1	DCAF	
O=C(NC[C@@H]1OC[C@@H](NCc2ncc[nH]2)[C@H]1O)c1ccccc1	2356762882	ZXLNCORCMNYVQR-VNHYZAJKSA-N	316.361	0.058	0	1	DCAF	
CC1=CC[C@@H](C(C)(C)O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)CC1	86035691	NZNWCYFBFHHMLM-RBTXIFOQSA-N	316.394	0.328	0	1	DCAF	in-man
O=C(O)CN1N=C2c3ccccc3CCC[C@H]2[C@@H](C(=O)O)C1=O	49893318	XNHGNZKSZVPBDH-WCQYABFASA-N	316.313	0.971	0	1	DCAF	
C[C@H]1CCC/C=C\[C@@H]2C[C@H](O)C[C@H]2[C@H](O)[C@@H](O)[C@@H](O)C(=O)O1	195280034	ZACUXJNBMSDSMR-TWACRHLTSA-N	314.378	0.128	0	1	DCAF	
C/C(=C\C=C/[C@@H](C)C(=O)O)[C@@H]1CN[C@H](C(=O)O)[C@@H]1CC(=O)O	85661244	VZFRNCSOCOPNDB-QGKZGVFZSA-N	311.334	0.973	0	1	DCAF	endogenous,in-man
CCCCS(=O)(=O)NCCN1C(=O)N[C@@]2(CC2(C)C)C1=O	299863064	KNCKONIMJCIAPV-ZDUSSCGKSA-N	317.411	0.426	0	1	DCAF	
COc1cccc(C(=O)CN2C(=O)C=C(C)OS2(=O)=O)c1	653686904	HZWYPJUCFNEDNE-UHFFFAOYSA-N	311.315	0.885	0	1	DCAF	
O=C(O)[C@H](O)[C@H](O)c1nc2ccc(Br)nc2[nH]1	586889773	MZIYMPFJXZKFPI-NTSWFWBYSA-N	302.084	0.199	0	1	DCAF	
OC[C@@H](O)[C@H](O)c1nc2c(Cl)c(Br)cnc2[nH]1	586885420	CEVQNQXJIISFEL-FBCQKBJTSA-N	322.546	0.760	0	1	DCAF	
CN(C)CCC/N=C/c1c(O)n(Cc2ccco2)c(=O)[nH]c1=O	6087954	SGPDNVUUSJJXFT-CXUHLZMHSA-N	320.349	0.254	0	1	DCAF	
C[C@H]1C(=O)c2nc(CN3N=C(Cl)CCC3=O)[nH]c2N(C)C1=O	100034644	KMRUSCZSVXHCGI-LURJTMIESA-N	323.740	0.880	0	1	DCAF	
Cc1cn(C[C@@H](O)COc2ccc(Cl)cc2)c(=O)[nH]c1=O	169318263	DCHYEHJABYORQZ-LLVKDONJSA-N	310.737	0.938	0	1	DCAF	
CN1CCN(C(=O)[C@@H]2CCC[C@H](N(C)C)CN(C)C(=O)C2)CC1	2356298850	GCYBDSXKAOTABE-CABCVRRESA-N	324.469	0.339	0	1	DCAF	
Cc1cc(C(=O)N[C@@H]2[C@H](c3ccccc3)C[C@@H](O)[C@@H]2O)nn1C	2356508414	GSPIELSQHVSPQR-XZDPQHSOSA-N	315.373	0.736	0	1	DCAF	
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12	29397500	LSNNJFPAIWHDGA-OCCSQVGLSA-N	318.354	0.598	0	1	DCAF	
N[C@H]1N[C@@H](N)[C@@H]2C[C@@H](CN3CC[C@@H]4CCCC[C@H]43)CC[C@H]2N1	33821539	HDQIGGQUKAQTGU-RUUHWFSBSA-N	307.486	0.756	0	1	DCAF	in-vitro
N=C(N)NCCC[C@@H]1NC(=O)N(/C=C/c2ccc(O)cc2)C1=O	49113474	WXHLWIZGEJEWKS-CRALRDPISA-N	317.349	0.547	0	1	DCAF	
O[C@H]1CN[C@H](CNCC2CCN(Cc3ccccc3)CC2)[C@H]1O	85562766	DRPOVXNOVAPPSV-FGTMMUONSA-N	319.449	0.182	0	1	DCAF	
O=C(O)c1nnn2c1nc(N1CCOCC1)c1sccc12	95597664	SDFHHLYSWYMPNX-UHFFFAOYSA-N	305.319	0.874	0	1	DCAF	
CC(C)C[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)[C@H](C)O	95914823	GUUJALLPQBZBHH-ADSMDIBLSA-N	313.394	0.063	0	1	DCAF	biogenic,in-vitro
CCN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(Cl)n4[C@@H]3C[C@]21O	103301502	NOHKQCXDGOUSDA-PZWLIILKSA-N	310.741	0.301	0	1	DCAF	
CN1[C@H]2C[C@H](OC(=O)Cc3cccc(O)c3)C[C@@H]1[C@@H](O)[C@H]2O	238744179	SVTKQUPFOUSWAL-NQPNPBMCSA-N	307.346	0.045	0	1	DCAF	
CC(C)=CCn1cnc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c1=N	377819898	JGFSTPJWLGWHTP-QJPTWQEYSA-N	319.365	0.319	0	1	DCAF	
CS(=O)(=O)/C=C/c1nc2ccc(S(C)(=O)=O)cc2[nH]1	586926233	MKJRIAZFPRKKDN-AATRIKPKSA-N	300.361	0.982	0	1	DCAF	
COCCN1C[C@@H]2CN(C3CCN(C(C)=O)CC3)CCN2C1=O	2356287618	MRUBIWFTHXRZAT-HNNXBMFYSA-N	324.425	0.066	0	1	DCAF	
Nc1nc2c(ncn2CCCC(F)(F)P(=O)(O)O)c(=O)[nH]1	28225638	IWLXTRMVCNQVEF-UHFFFAOYSA-N	323.196	0.253	0	1	DCAF	
NCCN[C@@H](Cc1cn(CCc2ccccc2)cn1)C(=O)O	28864868	KIBISFXBVFKORC-HNNXBMFYSA-N	302.378	0.670	0	1	DCAF	
CN(C)c1ncnc2c1[nH]c(=O)n2Cc1cccc(NC=O)c1	26147991	RKHORDJPQVSPKF-UHFFFAOYSA-N	312.333	0.802	0	1	DCAF	
CCCCCC(=O)O[C@@H]1[C@H]([C@H](O)CO)O[C@@H]2OC(C)(C)O[C@H]21	299805071	ITSOILKHOFNRKR-RMTQGBGSSA-N	318.366	0.708	0	1	DCAF	
OC[C@H](O)[C@H](O)c1nc2ccc(F)c(Br)c2[nH]1	586887793	GCSHZXALCGVEQS-RCOVLWMOSA-N	305.103	0.851	0	1	DCAF	
COC(=O)[C@H]1[C@@H]2N(O[C@H]1C(=O)OC)C(C)(C)N(O)C2(C)C	5742348	BYNJICXHRDPBEI-HLTSFMKQSA-N	302.327	0.153	0	1	DCAF	
CCOc1ccc(NC(=O)c2c(N)n(C)c(=O)[nH]c2=O)cc1	15952725	SYUXFZRTUQCCPQ-UHFFFAOYSA-N	304.306	0.307	0	3	DCAF	
CCO[P@](=O)(O)c1ccc([C@](C)(N)C(=O)O)cc1OC	27865048	QGNMSOGJICOBBZ-LBPRGKRZSA-N	303.251	0.801	0	1	DCAF	
CSC[C@@]1(F)CN(Cc2c[nH]c3c(=O)[nH]cnc23)C[C@@H]1O	40394129	KADOMGHMEULJSO-ZANVPECISA-N	312.370	0.499	0	1	DCAF	in-vivo
CCOCCC(=O)Nc1c2n(c(=O)n(C(C)C)c1=O)[C@H](C)CN2	82212563	XAXVAQRUHQWRGK-SNVBAGLBSA-N	324.381	0.943	0	1	DCAF	
N[C@@H](CO)C(=O)N1CCc2[nH]nc(-c3ccc(F)c(F)c3)c2C1	103265081	IZRKYCKRNXDNEJ-LBPRGKRZSA-N	322.315	0.559	0	1	DCAF	
CC(=N)NCCSC1=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@H]2C1	169337361	QVJKBIZBZWXTJW-GTNGPMTGSA-N	313.379	0.214	0	1	DCAF	
Cc1cc(S(N)(=O)=O)c(C)cc1N1C[C@@H](C(=O)O)CC1=O	1857597627	MTHLUECOFDPPBS-VIFPVBQESA-N	312.347	0.388	0	1	DCAF	
C[C@H]1N=C2NC(Nc3cc(F)c(O)c(F)c3)=NC=C2NC1=O	1911578257	GWSPDGSBGFTWKF-RXMQYKEDSA-N	307.260	0.800	0	1	DCAF	
CC(C)[C@@H]1NC(=O)[C@@H]2C[C@@]3(O)c4ccccc4N[C@H]3N2C1=O	1911584760	MBNQDQBVJHFMFV-GVAFMPQTSA-N	301.346	0.381	0	1	DCAF	
CCNC(=O)[C@@H]1CCCN1[C@H](C(=O)NC)c1cccc(O)c1	2356684337	NQJMFCYDGCWUDZ-KBPBESRZSA-N	305.378	0.780	0	1	DCAF	
N[C@H](C(=O)N1CC[C@@H]2C[C@@H]21)C12CC3C[C@](O)(C1)C[C@@](O)(C3)C2	28824955	MPRWNSJLOIWVKN-JTTVBXQVSA-N	306.406	0.381	0	1	DCAF	
CCc1cn(C[C@@H](NC(=O)C2CCCC2)C(=O)O)c(=O)nc1O	2356532739	WCJBVINEJUNDBE-LLVKDONJSA-N	323.349	0.271	0	1	DCAF	
COCCn1[nH]c2cc(=O)n(Cc3ccccn3)c(C)c2c1=O	64436454	FKAKWDOGKQHZKQ-UHFFFAOYSA-N	314.345	0.889	0	1	DCAF	
Cn1c2c(c3sccc31)/C(=C1\NC(N)=NC1=O)CCNC2=O	40933801	MECNZRXYWMQHKV-TWGQIWQCSA-N	315.358	0.529	0	1	DCAF	
Nc1ccc(C(=O)NN2C(=O)[C@H]3[C@H]4C=C[C@H]([C@H]3C2=O)[C@@H]2C[C@@H]42)cc1	253883818	OYWPHBXBTYXLIT-WCBJTDJXSA-N	323.352	0.967	0	1	DCAF	
CCOC(=O)c1cn(Cc2ccc3c(O)nc(O)nc3n2)nn1	587558875	UZIFHYCRIAROSD-UHFFFAOYSA-N	316.277	0.253	0	1	DCAF	
CCCC[C@H](CN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)C	13537037	BFCDXMPKRUBSTD-OLZOCXBDSA-N	315.414	0.869	0	1	DCAF	
COc1c(C)c2c(c3c1C(=O)O[C@@H]3O)[C@@H](O)[C@@H](C(C)(C)O)CO2	14723140	HPUVYIYNRKEMMI-IVKINCQKSA-N	324.329	0.978	0	1	DCAF	biogenic
CC1(C)C=Cc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)ccc2O1	15119478	VWBXKUAVNIEMKH-APIJFGDWSA-N	308.330	0.689	0	1	DCAF	biogenic
NCc1cc(Oc2cccc(C(=O)NCCC(=O)O)c2)ncn1	1857551551	QPBSNPNZAPSHSZ-UHFFFAOYSA-N	316.317	0.932	0	1	DCAF	
CCC(CC)[C@@H](NC(C)=O)[C@@H]1C[C@@H](C(=O)O)C[C@@H]1NC(=N)N	13914432	FOCBRFMNUQOMCY-FVCCEPFGSA-N	312.414	0.890	0	1	DCAF	
CCCn1cnc(NC(=O)NC[C@@H]2CCS(=O)(=O)C2)n1	19299951	UYJFGUUYBFHWLY-VIFPVBQESA-N	301.372	0.244	0	1	DCAF	
O=C(O)[C@H](O)[C@@H](O)c1nc2cncc(Br)c2[nH]1	586890768	OUFIARRLGDXVPE-RNFRBKRXSA-N	302.084	0.199	0	1	DCAF	
CN1C(=O)[C@H](O)[C@](O)(c2ccccc2)[C@@H]1[C@H](O)c1ccccc1	2356578579	WZPIYCQCEDMSNH-CVYDXHPNSA-N	313.353	0.809	0	1	DCAF	
Cc1cnn(CCCn2ncc(N3CC[C@H](CN)C3)cc2=O)c1	72158657	QNYONDUGHOZTTF-CQSZACIVSA-N	316.409	0.624	0	1	DCAF	
Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@H]4OC(C)(C)O[C@H]43)c2n1	113577711	UEQVJZODEBDUBV-QYVSTXNMSA-N	321.337	0.127	0	1	DCAF	
CO[C@@H]1C=C[C@@]23c4cc5c(cc4CN(C[C@H]2O)[C@H]3[C@H]1O)OCO5	238768430	QBHDCTMZQYPUCI-VBCDNDGESA-N	317.341	0.158	0	1	DCAF	
CC(=O)[C@@H](c1ccc2c(O)nc(O)nc2n1)[C@H]1CCC(=O)N1	587554328	HZJKETRESFDEMP-LDYMZIIASA-N	302.290	0.387	0	1	DCAF	
CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC(C)C)[C@@H](O)[C@@H]2O1	2356289539	WYSZIVGYFGTNSP-CWFCOSEVSA-N	300.399	0.187	0	1	DCAF	
CN1C(=O)[C@H]2C[C@H](O)CN2C2(CN(CC3CCCCC3)C2)C1=O	2356290525	VYQLMCKRTXXCBI-UONOGXRCSA-N	321.421	0.055	0	1	DCAF	
O=C1N[C@H](Cn2nnc3ccccc3c2=O)N[C@H]2CCCC[C@H]12	215800354	FXWPNCDFSBYDBY-VHRBIJSZSA-N	313.361	0.396	0	1	DCAF	
COC(=O)c1ccc2nc(C[C@@H](O)CC(=O)O)[nH]c2c1OC	586893256	WZPWFLCVUSWQCP-SSDOTTSWSA-N	308.290	0.736	0	1	DCAF	
Oc1cc(O)nc(SCc2nc3c(O)nc(S)nc3[nH]2)n1	586967494	ZXXAULFGTCYNOQ-UHFFFAOYSA-N	324.347	0.841	0	1	DCAF	
CC(C)[C@]1(c2nc(N)nc(N)n2)NCCc2ccc(O)cc21	963350202	ADWGZSDLIXUTLJ-HNNXBMFYSA-N	300.366	0.787	0	1	DCAF	
CSc1c(C(=O)CO)sc2nc3nc(O)nc(O)c3nc12	1857593484	ABXICFLUWBRIJS-UHFFFAOYSA-N	324.343	0.943	0	1	DCAF	
CCCNC(=O)C[C@@H]1C[C@@H]2O[C@H](CNC3CCC3)[C@H](O)[C@H]2O1	2356384213	DYCIZZDPDIMVJT-IGNRKKQASA-N	312.410	0.331	0	1	DCAF	
COc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)C3CC3)[C@H]2O)cc1	2356447063	KPRARYINOSCZBZ-PMPSAXMXSA-N	320.389	0.439	0	1	DCAF	
NC(=O)CC[C@H](NC(=O)C=CC=Cc1ccc(N)cc1)C(=O)O	2356530211	HWKHSHSDOKWYMG-ZDUSSCGKSA-N	317.345	0.673	0	1	DCAF	
O=C1COC2(CCN(C[C@H](O)COc3ccccc3)CC2)CN1	27988508	CIAZVRWLWOJFGQ-AWEZNQCLSA-N	320.389	0.407	0	1	DCAF	
COc1cc(Cc2cnc(N)nc2N)cc2c1NC[C@H](CO)C2	29558172	PXEPXKJNUDMGFE-SNVBAGLBSA-N	315.377	0.817	0	1	DCAF	
CO[C@H]1C=C[C@@]23c4cc5c(cc4CN(CC2(O)O)[C@H]3C1)OCO5	2356776756	YYPMZKSMVCVVMH-UVBJJODRSA-N	317.341	0.507	0	1	DCAF	
CCSCC(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12	238777076	JIUPEEBXRLZXHN-KHQFGBGNSA-N	318.420	0.371	0	1	DCAF	
CNCCn1c(C2CCNCC2)nc2cc(C(N)=O)ccc21	653897443	QLSPDZMEKDDYAE-UHFFFAOYSA-N	301.394	0.822	0	1	DCAF	
Nc1nccc2nc(-c3cc(S(N)(=O)=O)ccc3F)[nH]c12	587140659	HTGUXPPRXMCVPE-UHFFFAOYSA-N	307.310	0.994	0	1	DCAF	
Oc1nc(O)c2cc3c(nc2n1)CC[C@@H](N1CCOCC1)C3	587558995	VQSCXFLXSWJKLW-SNVBAGLBSA-N	302.334	0.626	0	1	DCAF	
CCOC(=O)[C@@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccccc1	169353627	HLRHJZJMKXFFTI-NWDGAFQWSA-N	303.318	0.529	0	1	DCAF	
O=C(Cn1cc(CC2CCCCC2)nn1)N[C@H]1CCOC1=O	205248001	YPFUTDJWSFRDPE-ZDUSSCGKSA-N	306.366	0.833	0	1	DCAF	
CC[C@@H](CO)NS(=O)(=O)c1c(C)nc2sccn2c1=O	6859768	NEGVLQZZBJORAZ-QMMMGPOBSA-N	317.392	0.114	0	1	DCAF	
CS(=O)(=O)Nc1ccc2c(c1)O[C@@H](CNCCCO)CC2	13775945	FONSKAIHCFLVMC-CYBMUJFWSA-N	314.407	0.724	0	1	DCAF	
O=C(O)CN1C(=O)C(=O)N(CCCCc2ccccc2)C1=O	29560684	CJNHXBNYCBQWPC-UHFFFAOYSA-N	304.302	0.885	0	1	DCAF	
O=C(NCN1C(=O)[C@H]2[C@@H]3C=C[C@H](C3)[C@@H]2C1=O)Nc1nncs1	195336181	IVHYUQDKEMZHSK-HXFLIBJXSA-N	319.346	0.424	0	1	DCAF	
COCCNC(=O)[C@]1(C)CCCN(C(=O)c2cc(C)on2)C1	61896904	PMYHOVQNFLEENS-OAHLLOKOSA-N	309.366	0.988	0	3	DCAF	
c1ccc2c(c1)OC[C@H](CNCCCNC1=NCCCN1)O2	26578776	ACOPJGUABVTKCV-ZDUSSCGKSA-N	304.394	0.745	0	1	DCAF	
N[C@H]1CN(c2cc(NC3CC3)ncn2)C[C@@H]1N1CCCC1=O	66079303	LHPVKAQXRWDGKP-RYUDHWBXSA-N	302.382	0.189	0	1	DCAF	
Cc1ccc(CN[C@@H]2CO[C@@H](CNC(=O)NC(C)C)[C@@H]2O)cc1	2356468559	IAZCPULTWSXSJM-OWCLPIDISA-N	321.421	0.921	0	1	DCAF	
Nc1nc(O)c2nc([C@]3(N)C[C@@H]3c3ccccc3F)[nH]c2n1	587157894	VHOSTITUAGHSDO-UOWDBTKRSA-N	300.297	1.121	0	1	DCAF	
O=P(O)(O)CCCCCn1cnc2c1NC=NC[C@@H]2O	13807414	UYSKSJQPHSRMLM-VIFPVBQESA-N	302.271	0.718	0	1	DCAF	
O=C(Cc1ccccc1)N[C@H]1C(=O)N2C(C(=O)O)=CCS[C@@H]12	29397497	LSNNJFPAIWHDGA-JSGCOSHPSA-N	318.354	0.598	0	1	DCAF	
CCn1nc(C)c2ccn(CC(=O)NC[C@@H]3CCCO3)c(=O)c21	33171568	HNNKPMLECNZEEZ-LBPRGKRZSA-N	318.377	0.822	0	1	DCAF	
COCCNC(=O)c1nc(Cc2ccc(F)cc2)[nH]c(=O)c1O	49051681	WBYQPUASXPKWOK-UHFFFAOYSA-N	321.308	0.582	0	1	DCAF	
N#Cc1cnc(-c2nc(CC(=O)NCC(=O)O)cs2)c(O)c1	148376074	DLXXPMPEDWANKC-UHFFFAOYSA-N	318.314	0.526	0	1	DCAF	
C[C@@H](C(=O)Nc1nncs1)N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]2C1=O	169294572	IEUCLRGZMXPIAP-GENCIFFESA-N	318.358	0.672	0	1	DCAF	
OC[C@@H](O)[C@H](O)c1nc2ccc(Br)c(O)c2[nH]1	586887625	IPXYMBJFHTXYCE-MUWHJKNJSA-N	303.112	0.418	0	1	DCAF	
CC(C)NC(=O)[C@@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(CO)nn1	2356568182	GUAWPGJHRPITKA-IACUBPJLSA-N	307.398	0.005	0	1	DCAF	
COc1ccc(C(=O)CC2C(=O)N(C)C(=O)N(C)C2=O)cc1	4340208	PXSDUWTWRSPGGV-UHFFFAOYSA-N	304.302	0.935	0	3	DCAF	
NS(=O)(=O)c1ccccc1C(=O)c1cccc(C(=O)O)n1	27521447	KKWJARDXGLLHSJ-UHFFFAOYSA-N	306.299	0.658	0	1	DCAF	
CN(C)S(=O)(=O)c1ccc(Cl)cc1[C@@H]1NC(=O)NC1=O	28226451	MISLYZFVZINWIX-VIFPVBQESA-N	317.754	0.471	0	1	DCAF	
Cc1cn([C@@H]2C=C[C@H](CO[P@](=O)(O)CF)O2)c(=O)[nH]c1=O	29244913	BYXIFUYWUBDGTN-BDAKNGLRSA-N	320.213	0.428	0	1	DCAF	
O=C(O)[C@H]1[C@@H]2C=C[C@H](C2)[C@@H]1C(=O)NCCCN1CCOCC1	100834537	FIWQFRKYOLVSGR-MQYQWHSLSA-N	308.378	0.348	0	1	DCAF	
CCOC(=O)[C@H]1C(=O)NC(NC(C)=O)=N[C@@H]1c1ccc(C)cc1	169353641	UOUCJWFIPMEIDJ-CHWSQXEVSA-N	317.345	0.837	0	1	DCAF	
O=C(NCCCN=c1[nH]c2ccccc2[nH]1)C1CCNCC1	473167209	GUASCLIIEZSXDS-UHFFFAOYSA-N	301.394	0.903	0	1	DCAF	
COC(=O)[C@@H](NC(=O)CNc1nc[nH]c2ncnc1-2)C(C)C	566489504	PXTBBXFLZJWRJG-VIFPVBQESA-N	306.326	0.030	0	1	DCAF	
CCCN[C@H]1CCN(C(=O)c2nc3c(C(N)=O)cccc3[nH]2)C1	1772610679	QLQTUEDKHBEEJG-JTQLQIEISA-N	315.377	0.876	0	1	DCAF	
NS(=O)(=O)c1ccc(C2=NCCN2c2cncnc2)cc1	1857631297	PSAFEDGVCMAJKK-UHFFFAOYSA-N	303.347	0.391	0	1	DCAF	
O[C@@H]1[C@H](NCc2ccccc2F)[C@H]2CO[C@@H](O2)[C@@H]1n1cncn1	2356568173	GREHQNJLVXNWBD-RYPNDVFKSA-N	320.324	0.233	0	1	DCAF	
N[C@@H](Cc1c(C(=O)O)on(Cc2ccccc2)c1=O)C(=O)O	9964	HCLXUMRJOZWWOS-JTQLQIEISA-N	306.274	0.142	0	1	DCAF	
CCCN1[C@@H]2Cn3c(cccc3=O)[C@H]1[C@@H](C(=O)N(C)C)[C@@H]2CO	95881727	OCXQXADZMXZZGR-OYNZBZHQSA-N	319.405	0.310	0	1	DCAF	
C[C@H]1C(c2ccc(CO)cc2)=C(C(=O)O)N2C(=O)[C@H]([C@@H](C)O)[C@@H]12	27980478	JKNLCSDXNJUWNO-NYHSCFHFSA-N	317.341	0.832	0	1	DCAF	
O=C(O)CC[C@@H](NC(=O)Sc1cc[n+]([O-])cc1)C(=O)O	28097906	QDXREBVEZNKHQS-MRVPVSSYSA-N	300.292	0.440	0	1	DCAF	
O=C1N[C@@H]([C@H]2CCCN2)C(=O)N2Cc3[nH]c4ccccc4c3C[C@@H]12	28654893	ZCUGSVOJXMKEJM-KBMXLJTQSA-N	324.384	0.672	0	1	DCAF	
CNC(=O)[C@H]1C[C@H]1c1nc2cccc(S(=O)(=O)N(C)C)c2[nH]1	587235825	QIBUJEDYPHOOPO-BDAKNGLRSA-N	322.390	0.663	0	1	DCAF	
O=C(NCC1(COc2cccnc2)C[C@H](O)[C@@H](O)C1)C1CC1	2356466391	DEDKGJDSTHVNQX-KBPBESRZSA-N	306.362	0.489	0	1	DCAF	
Cc1cn(CC(=O)NC[C@@H](C)c2ccccc2)c(=O)[nH]c1=O	61936464	MKYIJXDVUNYIRU-LLVKDONJSA-N	301.346	0.765	0	3	DCAF	
O=C(O)[C@H]1Cc2cc(Br)cc3[nH]c(=O)c(=O)n1c23	4626934	JUEKDUJEUMKGKJ-SSDOTTSWSA-N	311.091	0.634	0	1	DCAF	
CC(C)C[C@H](NC(=O)c1ccccn1)C(=O)N[C@H]1COCC1=O	29569459	JASSAEDBUBHRMI-STQMWFEESA-N	319.361	0.310	0	1	DCAF	
NC(=O)c1c(N)nc(OC2CCCC2)nc1O[C@@H]1CCC[C@@H]1O	95920817	GOYBCUMANOWCAY-VHSXEESVSA-N	322.365	0.771	0	1	DCAF	in-vitro
COC(=O)[C@H]1CNCC[C@]12Oc1cc(OC)cc3c1C(=O)[C@H]2C3	587441963	WFZFLQSSQZGJJW-PSTGCABASA-N	317.341	0.964	0	1	DCAF	
CN1C(=O)N[C@H]2[C@@H]3NC(=O)c4ccc(C(F)F)n4[C@@H]3C[C@]21O	169326237	SFXMYMSDJIHTJB-SKNMHBRKSA-N	312.276	0.195	0	1	DCAF	
CCCNC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)CS1	3594478	ACRBRUNSDAQVLW-ZJUUUORDSA-N	314.367	0.550	0	1	DCAF	
CCC(CC)C(=O)N[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O	14944915	RUXBAAFLWYBMAI-YNEHKIRRSA-N	311.382	0.154	0	1	DCAF	
N#CNC(=N)NCCNS(=O)(=O)c1cccc2cnccc12	27524034	JJZAHQSHLZAGFP-UHFFFAOYSA-N	318.362	0.108	0	1	DCAF	
O=C(Cn1cccc(NC(=O)c2ccccc2)c1=O)NCCO	43059560	GUPYVMXFUNKTMY-UHFFFAOYSA-N	315.329	0.209	0	1	DCAF	
C[C@H](O)[C@@H]1C[C@H](O)C[C@@H]2[C@@H]3C[C@H](CN12)c1cccc(=O)n1C3	59353137	ZVYNJRZSHUMWHS-KQDIHMBZSA-N	304.390	0.540	0	1	DCAF	
Cn1c(=O)n2n(c1=O)[C@H]1C(=CC2)C(C)(C)Oc2cc(O)ccc21	72108117	YFSYPYNSRDYDMJ-CYBMUJFWSA-N	315.329	0.755	0	1	DCAF	
O=C(C[C@H]1C=C[C@H](NC(=O)C2CC2)[C@H](CO)O1)NCC1CC1	95904316	MQVWIFZUWSBIEA-RDBSUJKOSA-N	308.378	0.113	0	1	DCAF	
CC(C)CC(=O)N[C@H](CC(N)=O)c1nc2cc(N)c(N)cc2[nH]1	587203085	HZVPHTPFDWRWDQ-GFCCVEGCSA-N	318.381	0.806	0	1	DCAF	
O=C(O)[C@@H]1NC[C@@H]2CCc3cc4c(O)nc(O)nc4nc3[C@H]21	587555458	OBALYMQQTHHXBL-KADJCCMJSA-N	302.290	0.138	0	1	DCAF	
CCOC(=O)[C@@H](Cc1ccc2c(O)nc(O)nc2n1)C(C)=O	587560156	WYFKFAYZIINKFA-JTQLQIEISA-N	305.290	0.747	0	1	DCAF	
O=C(O)c1cc([C@@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc(=O)o1	2356850940	QCFAYXITEXFSLB-HZMBPMFUSA-N	320.253	0.786	0	1	DCAF