smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1NC(=S)NC(=O)C1=Cc1ccc(Br)cc1	5671504	WQCQYEYWNSEYRK-UHFFFAOYSA-N	311.160	1.363	10	50	DDCA	
C[C@H]1CN(S(C)(=O)=O)CC[C@H]1NCc1ccc2c(c1)CCO2	252677306	YHHSZQWYEDQMBB-SWLSCSKDSA-N	324.446	1.381	10	50	DDCA	
COc1cccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1OC	451160	YEABOCHQWTWEOF-UHFFFAOYSA-N	320.370	1.303	10	50	DDCA	
CN(C)c1ccc(/C=C/c2nc(O)c([N+](=O)[O-])c(=O)[nH]2)cc1	22782370	JPTLPTGHOSFACX-VMPITWQZSA-N	302.290	1.620	10	50	DDCA	
CC(=O)n1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21	5047915	ZSCWZRROJJINNH-UHFFFAOYSA-N	313.338	1.216	10	50	DDCA	
COC(=O)c1ccccc1NC=C1C(=O)OC(C)(C)OC1=O	360380	ZWEQGBYLZYNDNT-UHFFFAOYSA-N	305.286	1.605	10	50	DDCA	in-vitro
O=C(Nc1cccc(N(CCO)CCO)c1)c1ccccc1	2572637	OYTLLQHYKCEMGB-UHFFFAOYSA-N	300.358	1.730	10	50	DDCA	
NC[C@H]1CCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1	178580193	UGJURXFPIBKKEH-WUTVXBCWSA-N	315.417	1.344	10	50	DDCA	
CC(=O)Nc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1	215653	AKOMKMYVNZKEBU-UHFFFAOYSA-N	304.302	1.777	10	50	DDCA	
CC(=O)c1cc(O)ccc1NS(=O)(=O)C[C@@H]1CCCCO1	408514096	VIZNXEYQBHFRPM-LBPRGKRZSA-N	313.375	1.906	10	50	DDCA	
CCOc1ccc(N/C=C2/C(=O)NC(=S)N(CC)C2=O)cc1	6493574	RYWNTHIGYIICJA-XFXZXTDPSA-N	319.386	1.644	10	50	DDCA	
CCc1cccc2c1NC(=O)/C2=C1\SC(=S)N(N)C1=O	100837694	HCDUDNUIYUKZSH-NTMALXAHSA-N	305.384	1.646	10	50	DDCA	
COc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccoc2)C1=O	5043569	OQJVRRWRMCTHRB-FLIBITNWSA-N	312.281	1.955	10	50	DDCA	
CCCCN/C=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O	19595343	GROYBSBVXFDCIO-BENRWUELSA-N	301.346	1.851	10	50	DDCA	
COc1ccc(N2CCN(C(=O)[C@@H]3CCNC3)CC2)cc1F	237267494	OJJINISGJFYXBQ-GFCCVEGCSA-N	307.369	1.092	10	50	DDCA	
CN(C)c1ccc2c(c1)OCCN2[C@H]1CCN(C2CC2)C1=O	120332300	SQZZCIJZYXZJET-HNNXBMFYSA-N	301.390	1.715	10	50	DDCA	
COc1ccc(N(CC(=O)O)CC(=O)N2CCC(C)CC2)cc1	34926572	MASXFZNQZQTWNQ-UHFFFAOYSA-N	320.389	1.845	10	50	DDCA	
COc1cc(Cl)c(C=C2C(=O)NC(=O)NC2=O)cc1OC	2959969	RQXRDPWGOQEKGA-UHFFFAOYSA-N	310.693	1.107	10	50	DDCA	
Cc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1N1CCCC1	466583	RRRLBQDAYUISSI-UHFFFAOYSA-N	315.398	1.510	10	50	DDCA	
CN(Cc1ncon1)C1CCN(c2ccc3c(c2)OCO3)CC1	670441508	PASAWOPWLILKIZ-UHFFFAOYSA-N	316.361	1.899	10	50	DDCA	
COc1ccc(O)c(CN2CCN(c3ncccn3)CC2)c1	23280985	BEHNFEPRWZMMNU-UHFFFAOYSA-N	300.362	1.513	10	50	DDCA	
[N-]=[N+]=N[C@H]1CN[C@H](C(=O)NCCc2ccc3c(c2)OCO3)C1	299787037	ORYYKTXKTOFDFP-MNOVXSKESA-N	303.322	1.115	10	50	DDCA	
O=C1N=C(N2CCOCC2)S/C1=C/c1ccc([N+](=O)[O-])cc1	115875	PATZYQRIEFIBTD-FMIVXFBMSA-N	319.342	1.897	10	50	DDCA	
COC(=O)/C=C/c1ccc(N(C)[C@H]2CCN(C)C2)c([N+](=O)[O-])c1	1615556331	QQTJEKKFXYSAGJ-IYNGYCSASA-N	319.361	1.921	10	50	DDCA	
Cc1ccccc1N1C(=O)NC(=O)/C(=C\c2cccn2C)C1=O	53578	XLEDEHGGVRZZLV-JLHYYAGUSA-N	309.325	2.000	10	50	DDCA	
Cc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(C)n1C1CC1	466131	PCPHOHKNRWASAG-KPKJPENVSA-N	303.387	1.696	10	50	DDCA	
NS(=O)(=O)c1ccc(NC(=S)NCc2ccccn2)cc1	610058	CNHWXBQSGQIXBS-UHFFFAOYSA-N	322.415	1.216	10	50	DDCA	
COc1ccc(OC)c(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1	459234	MGWMMLDAZUSMJP-UHFFFAOYSA-N	320.370	1.303	10	50	DDCA	
O=C(C[C@@]1(O)CCCNC1)NCc1ccc2cccnc2c1O	1875315187	KQESUUYLBGQTHR-KRWDZBQOSA-N	315.373	1.061	10	50	DDCA	
CN1C(=O)C(=Cc2ccc(N3CCCC3)o2)C(=O)N(C)C1=O	2971698	NLGRYNKZEOKZSQ-UHFFFAOYSA-N	303.318	1.314	10	50	DDCA	
CNc1cc2nc(O)n(-c3ccc(N)cc3)c(=O)c2cc1F	44830790	CSUGIYPBKRLZAN-UHFFFAOYSA-N	300.293	1.854	10	50	DDCA	
COc1cccc(CNC(=O)c2c3c(nn2C)CCCC3)c1O	767946008	USMGAYBBLZHVMZ-UHFFFAOYSA-N	315.373	1.943	10	50	DDCA	
N[C@H]1CCC[C@H]1C(=O)NCc1ccc(N2CCOCC2)c(F)c1	237890654	KWVCVMXQYVDEHU-HIFRSBDPSA-N	321.396	1.406	10	50	DDCA	
Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2	155807	WZUVPPKBWHMQCE-BBRMVZONSA-N	302.282	1.321	10	50	DDCA	biogenic,in-vitro
CCCCN1C(=O)NC(=O)/C(=C\c2ccc(C(=O)O)cc2)C1=O	2847428	MOXUYBCVOSJEJD-FMIVXFBMSA-N	316.313	1.647	10	50	DDCA	
COc1ccc(C=C2C(=O)NC(=S)NC2=O)c2ccccc12	6484097	PRGOJLMLGXKQJN-UHFFFAOYSA-N	312.350	1.763	10	50	DDCA	
CC[C@@H](C)N/C=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O	100365045	IYYRHAGLDHYTMM-ZGSOTFDTSA-N	301.346	1.850	10	50	DDCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1C[C@H](F)CN1	188700356	BWSOWLHQFWGFCD-GOEBONIOSA-N	321.396	1.182	10	50	DDCA	
Nc1ccc(CC(=O)N2CCN3[C@@H](C4CC4)COC[C@H]3C2)cc1	1529181073	PRWGRPRZPCGGLH-IAGOWNOFSA-N	315.417	1.133	10	50	DDCA	
COc1cc(N2C(=O)CN(Cc3ccccc3O)C2=O)ccn1	1123548712	AEGULKDFPPSPLJ-UHFFFAOYSA-N	313.313	1.765	10	50	DDCA	
Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2	155806	WZUVPPKBWHMQCE-XJKSGUPXSA-N	302.282	1.321	10	50	DDCA	biogenic,in-vitro
COc1ccc2c3c(n(N)c(=O)c2c1OC)-c1ccccc1C3=O	604403956	FTRFXTOAENYANA-UHFFFAOYSA-N	322.320	1.944	10	50	DDCA	biogenic
Cn1cncc1CNCc1ccc(N2CCC(CO)CC2)cc1	237936510	XAHMIWCAUGEAHM-UHFFFAOYSA-N	314.433	1.919	10	50	DDCA	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc(O)c(O)c1	285104	JRBBYQDOWHPACZ-LBPRGKRZSA-N	308.359	1.454	10	50	DDCA	
COC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1	10121479	VEBQALCYLIZIFD-UHFFFAOYSA-N	305.286	1.605	10	50	DDCA	
N[C@H]1CCCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1	158461925	CIKUQNINRFRSJQ-WHWKNOJMSA-N	315.417	1.486	10	50	DDCA	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OC)c1O	75219	KSUUYWXOWTWIFA-GFCCVEGCSA-N	306.318	1.592	10	50	DDCA	biogenic
c1ncc(CCNC2CCN(c3ccc4c(c3)OCO4)CC2)[nH]1	952959819	WGLBRMOOAZZHFO-UHFFFAOYSA-N	314.389	1.940	10	50	DDCA	
COc1ccc(CN2CCO[C@@]3(CCCOC3)C2)c(O)c1OC	894388740	KHJSJUHODFPQIU-KRWDZBQOSA-N	323.389	1.791	10	50	DDCA	
C[C@@H]1C[C@@H](C)CN(C(=O)CN2CCOc3cc(CN)ccc32)C1	2325774139	DWZGHENIBAZFMK-ZIAGYGMSSA-N	317.433	1.849	10	50	DDCA	
Cc1ccc(/C=C2/C(=O)NC(=O)N(C[C@H]3CCCO3)C2=O)s1	307602	PYZRUFWYEWOGBS-VPMLRQHESA-N	320.370	1.697	10	50	DDCA	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(O)c1	13511482	BALKKLPJQHKSGU-WQLSENKSSA-N	324.292	1.764	10	50	DDCA	
COc1ccc(N2CC3(CN(C(=O)Cc4cc[nH]n4)C3)C2)cc1	2100540079	CFPDQWAWMYKBLS-UHFFFAOYSA-N	312.373	1.310	10	50	DDCA	
COc1ccc(N(CC(=O)O)CC(=O)N2CCC[C@H](C)C2)cc1	34926571	YZEZSNVXPYJBMU-ZDUSSCGKSA-N	320.389	1.845	10	50	DDCA	
Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2	3870338	XMOCLSLCDHWDHP-SWLSCSKDSA-N	306.270	1.252	10	50	DDCA	endogenous,in-man
COc1ccc(-n2c(C)cc(C(=O)NS(C)(=O)=O)c2C)cc1	1875390243	MDOUEGLCLXKNHO-UHFFFAOYSA-N	322.386	1.792	10	50	DDCA	
COc1ccc(N2CCC(NCCS(C)(=O)=O)CC2)cc1	361240736	QXUCCDFJUFUQKS-UHFFFAOYSA-N	312.435	1.298	10	50	DDCA	
N[C@@H]1CCC[C@@H]1C(=O)NCc1ccc(N2CCOCC2)c(F)c1	237924163	KWVCVMXQYVDEHU-DZGCQCFKSA-N	321.396	1.406	10	50	DDCA	
COc1ccc(N2CCCN(C(=O)[C@H]3CC[C@@H](N)C3)CC2)cc1	237264769	HJNNXDQULNBTPS-LSDHHAIUSA-N	317.433	1.861	10	50	DDCA	
CN1CCN(c2ccc(CNC(=O)c3cccnn3)cc2)CC1	881855300	TXPCASCFBHRHCZ-UHFFFAOYSA-N	311.389	1.158	10	50	DDCA	
COCCn1c(C)cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c1C	2830877	SQUWNLABMQUADQ-XYOKQWHBSA-N	321.402	1.008	10	50	DDCA	
CCS(=O)(=O)Nc1ccc(NS(=O)(=O)CC)c(C)c1	5034822	WYQXKLZOABJNAM-UHFFFAOYSA-N	306.409	1.518	10	50	DDCA	
COc1ccc(N2CCN(CC(=O)NC3CCCC3)CC2)cc1	55060331	RRTFBGVSEFCVTJ-UHFFFAOYSA-N	317.433	1.876	10	50	DDCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1CCC[C@H]1N	237222685	FALMSPQWPARCOV-DLBZAZTESA-N	317.433	1.609	10	50	DDCA	
COc1ccc(N2CCN(C(=O)[C@]3(C)CCNC3)CC2)cc1F	237268825	NOBAQEQHOWATHI-QGZVFWFLSA-N	321.396	1.483	10	50	DDCA	
Cc1cc([N+](=O)[O-])cc2c1NC(=O)/C2=C1\SC(=S)NC1=O	5361990	ZIBCSELWILQDGM-CLFYSBASSA-N	321.339	1.714	10	50	DDCA	
Cc1cc(=O)oc2c(CN3CCC[C@@H]3C(=O)O)c(O)ccc12	517403	LGJPYVYHVUZGPT-GFCCVEGCSA-N	303.314	1.856	10	50	DDCA	biogenic
Cc1cccc(N2C(=O)NC(=O)/C(=C\c3cccn3C)C2=O)c1	440952	QMBHGWXHBCGHKC-GXDHUFHOSA-N	309.325	2.000	10	50	DDCA	
OC[C@@]1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1	14681315	QRTYTQTVJQUCEP-MRXNPFEDSA-N	304.298	1.129	10	50	DDCA	biogenic
O=C(NC[C@H]1CCCO1)C1CCN(Cc2ccccc2O)CC1	317483	DYDACNBYXNARPQ-MRXNPFEDSA-N	318.417	1.899	10	50	DDCA	
CN1C(=O)N=C(O)/C(=C/c2ccc(OCC(=O)O)cc2)C1=O	8970914	OSONSPGJTZRWJG-POHAHGRESA-N	304.258	1.082	10	50	DDCA	
COC(=O)[C@@H]1SCCN1C(=O)/C=C/c1ccc(O)c(O)c1	1775999508	SQGIZXJTMAIYKT-LQPUYASZSA-N	309.343	1.186	10	50	DDCA	
COc1ccc(N(C)CC(=O)Nc2cnccn2)c(OC)c1	851865460	VVMOZWIWUZLOEA-UHFFFAOYSA-N	302.334	1.569	10	50	DDCA	
C[C@@H](CNC(=O)c1ccsc1N)NC(=O)c1ccsc1N	17066487	NJROTVATGBJDCK-ZETCQYMHSA-N	324.431	1.522	10	50	DDCA	
COC(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(N(C)C)cc1	190135	VYMAIECOXDKHFW-ZDUSSCGKSA-N	314.349	1.201	10	50	DDCA	
CN1CCCc2cc(CNC(=O)[C@H]3CCCC(=O)N3)ccc21	270243681	CZKCEGVZIJLBCU-CQSZACIVSA-N	301.390	1.354	10	50	DDCA	
COc1ccc(/C=C2/SC(=S)N(CO)C2=O)cc1OC	5350906	LACMJDFOPGPUAX-IZZDOVSWSA-N	311.384	1.855	10	50	DDCA	
COc1ccc(NC=C2C(=O)N(C)C(=S)N(C)C2=O)cc1	6557154	VWQYHZYTKCKSQL-UHFFFAOYSA-N	305.359	1.206	10	50	DDCA	
COCCS(=O)(=O)Nc1ccc(O)cc1Br	1259972188	UVJVNIYNBFCKFO-UHFFFAOYSA-N	310.169	1.543	10	50	DDCA	
Cc1ccc(NC=C2C(=O)OC(C)(C)OC2=O)c(C(=O)O)c1	2561825	PHYOERRDQFSKCB-UHFFFAOYSA-N	305.286	1.825	10	50	DDCA	
CSc1ccc(/C=C2/SC(NC(CO)CO)=NC2=O)cc1	4038032	SQTVMTKFLBDZGX-WUXMJOGZSA-N	324.427	1.322	10	50	DDCA	
CC1(C)OC(=O)C(=CNC(=O)c2ccc(Cl)cc2)C(=O)O1	1382423	QYATZMIIUGXZIB-UHFFFAOYSA-N	309.705	1.790	10	50	DDCA	
COc1ccc(N2CCN(C(=O)[C@H]3NC[C@H]4C[C@H]43)CC2)cc1F	1857528816	BISLSWNTGZHBLV-KFNAQCHYSA-N	319.380	1.091	10	50	DDCA	
Cc1cc(N(C)C)ccc1C[C@H](C)NC(=O)[C@H]1CCCC(=O)N1	840554015	BWOATUKYDSXOBF-XJKSGUPXSA-N	317.433	1.777	10	50	DDCA	
COc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1	209025	LQTPRRLRTAQMEJ-UHFFFAOYSA-N	305.378	1.269	10	50	DDCA	
COc1ccccc1N1C(=O)NC(=O)/C(=C/c2ccco2)C1=O	4765572	RBFLGKKYYIXARQ-LUAWRHEFSA-N	312.281	1.955	10	50	DDCA	
C[C@@]1(C(=O)NCc2cc(Cl)cc(Cl)c2O)CNC(=O)C1	377100407	AAOFWVJEJZDORJ-ZDUSSCGKSA-N	317.172	1.841	10	50	DDCA	
CC[C@@H]1C(=O)NCCN1Cc1ccc(N2CCC(O)CC2)cc1	585117664	QKRYKDJROSKQCV-QGZVFWFLSA-N	317.433	1.358	10	50	DDCA	
COc1ccc(N(CC(=O)O)CC(=O)N2CCC[C@@H](C)C2)cc1	34926570	YZEZSNVXPYJBMU-CYBMUJFWSA-N	320.389	1.845	10	50	DDCA	
C[C@@H]1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)CCN1	188426576	OEGGVNAZJSGQST-NFBGWVBBSA-N	315.417	1.357	10	50	DDCA	
CO[C@H](C)Cn1ccnc1-c1c(-c2cnn(C)c2)cnn1C	2356151188	WHPAFZKBXXKFPK-LLVKDONJSA-N	300.366	1.719	10	50	DDCA	
O[C@H]1CCOC[C@@H]1NC1CCN(c2ccc3c(c2)CCC3)CC1	1565529536	HBTGTHQADVRAGV-OALUTQOASA-N	316.445	1.884	10	50	DDCA	
C[C@@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCC3)C(=O)O	101174	AFDCVEKQYSLRDS-MRVPVSSYSA-N	303.314	1.550	10	50	DDCA	biogenic
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc(O)c(O)c1	285109	JRBBYQDOWHPACZ-GFCCVEGCSA-N	308.359	1.454	10	50	DDCA	
CN(Cc1ccccc1O)C(=O)[C@H]1COCCN1C1CCCC1	170610345	WFCNXBGOWYAXBT-MRXNPFEDSA-N	318.417	1.994	10	50	DDCA	
CCCOc1ccc(Cl)cc1C=C1C(=O)NC(=O)NC1=O	2898068	ZXDYWDVEDFINDE-UHFFFAOYSA-N	308.721	1.878	10	50	DDCA	
O=C(O)CC[C@H]1C[C@@H](C(=O)NCc2c(O)cccc2F)CO1	902852725	BQOMKGQWUPVOHS-ZJUUUORDSA-N	311.309	1.417	10	50	DDCA	
COc1ccc(/C=C2\SC(N3CCOCC3)=NC2=O)cc1O	16183358	ZLCFRVDMRBMHEM-LCYFTJDESA-N	320.370	1.703	10	50	DDCA	
C[C@H](CS(C)(=O)=O)NCc1ccc(Br)cc1O	691440224	OHAZYUSUTFFDTH-MRVPVSSYSA-N	322.224	1.677	10	50	DDCA	
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc(C)c1O	1402317	GZFBOPXRAULLAS-UHFFFAOYSA-N	304.302	1.143	10	50	DDCA	
COc1ccc(/C=C2\C(=O)NC(=O)N(C)C2=O)c2ccccc12	86685	KQSJBIDKFUHTHR-UKTHLTGXSA-N	310.309	1.940	10	50	DDCA	
O=C(O)CN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])SC1=S	1776534	BNVZBLFDBSZWJL-UITAMQMPSA-N	324.339	1.881	10	50	DDCA	
COc1ccc(N(CC(=O)O)CC(=O)N2CCCC[C@H]2C)cc1	34926568	CGEPLTOKNZAYLF-CYBMUJFWSA-N	320.389	1.987	10	50	DDCA	
Cc1noc(C)c1N1C(=O)CN(Cc2ccccc2O)C1=O	900218368	AUBZIVDQUDWHNR-UHFFFAOYSA-N	301.302	1.966	10	50	DDCA	
Cn1ccc2c(-c3cncc(C(=O)N4CCOCC4)n3)ccnc21	72167913	GIECKEQOIHVNEE-UHFFFAOYSA-N	323.356	1.503	10	50	DDCA	
COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C	13351453	VURIGNDVTSFLOU-JTQLQIEISA-N	311.334	1.707	10	50	DDCA	
CN1C(=O)NC(=O)/C(=C\c2cc3c(cc2Cl)OCO3)C1=O	87046	SNLCIYHQATXFGJ-FARCUNLSSA-N	308.677	1.160	10	50	DDCA	
CC(C)CN1C[C@@H](C(=O)NCc2c(O)cccc2O)CC1=O	952992244	BVWOVFYXWVOIQN-NSHDSACASA-N	306.362	1.219	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1N=[N+]=[N-]	254875078	WCSBCLMCXJSBOJ-QTJJRWQNSA-N	307.306	1.512	10	50	DDCA	
Cc1nc(NCc2ccc(N3CCOCC3)c(F)c2)n(C)n1	162467762	SNUOPIWIKVLUFH-UHFFFAOYSA-N	305.357	1.711	10	50	DDCA	
COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2=O	14643615	MRPJBTFHICBFNE-JKSUJKDBSA-N	318.281	1.489	10	50	DDCA	biogenic,in-vitro
CN(Cc1ccccc1O)C(=O)CSc1nnc(N)s1	55089412	PWXBRAGGNSEFBT-UHFFFAOYSA-N	310.404	1.577	10	50	DDCA	
Cc1cccc(CN2CCC3(CC2)CN(C)CCN3C)c1O	67783918	QMUUHKVZPXZTGO-UHFFFAOYSA-N	303.450	1.912	10	50	DDCA	
COC(=O)c1ccc(N=Nc2c(C(N)=O)cc(O)nc2O)cc1	252427638	AODGGGNBFISUOA-UHFFFAOYSA-N	316.273	1.794	10	50	DDCA	
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(OC)c1O	618884	GKVZZEVIBNCNHG-LBPRGKRZSA-N	322.386	1.757	10	50	DDCA	
C[C@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCC3)C(=O)O	101172	AFDCVEKQYSLRDS-QMMMGPOBSA-N	303.314	1.550	10	50	DDCA	biogenic
O=C(NCc1cccc(O)c1O)C1(C(=O)NC2CC2)CCC1	952993261	FWLCYXXZFVPCDK-UHFFFAOYSA-N	304.346	1.163	10	50	DDCA	
O=C1N=C(O)/C(=C\c2ccc(N3CCOCC3)cc2)C(=O)N1	2891683	SQEVUYLZKJPAGZ-UHFFFAOYSA-N	301.302	1.113	10	50	DDCA	
CCc1cccc(CN2CC[C@@H](n3cc(C(=O)O)nn3)C2)c1O	1875268597	ODQDPCNBSJKSAN-CYBMUJFWSA-N	316.361	1.691	10	50	DDCA	
Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1cccnc1	2959309	XMFHRSUEDRKTLP-UHFFFAOYSA-N	310.313	1.239	10	50	DDCA	
CN1C(=O)C(=Cc2cnc(-c3ccccc3)nc2)C(=O)N(C)C1=O	2856662	YDNNULBIXUITAZ-UHFFFAOYSA-N	322.324	1.577	10	50	DDCA	
O=C1NC(=S)N=C(O)/C1=C\c1cccn1-c1ccc(O)cc1	199213	BTMQBZOFYRKLBV-UHFFFAOYSA-N	313.338	1.938	10	50	DDCA	
COc1ccc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)cc1	9320615	UOURPSZIXKPGMH-UHFFFAOYSA-N	312.281	1.705	10	50	DDCA	biogenic,in-vitro
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	100018343	CXQWRCVTCMQVQX-LSDHHAIUSA-N	304.254	1.186	10	50	DDCA	biogenic,investigational
CC(=O)NC1=NN(C(C)=O)[C@@H](c2ccc(N(C)C)cc2)S1	64481	ZCAVBSUKJMQWIU-CYBMUJFWSA-N	306.391	1.754	10	50	DDCA	
COc1ccc(S(=O)(=O)Nc2ccc(O)c(C(=O)O)c2)cc1	73699	MQKVIVPTKIHIAY-UHFFFAOYSA-N	323.326	1.900	10	50	DDCA	
COc1ccc(N2CCN(C(=O)c3ccnn3C)CC2)cc1	6698964	PFUUGUXFTPRERF-UHFFFAOYSA-N	300.362	1.391	10	50	DDCA	
COc1cc(/C=C2/C(=O)NC(=O)N(C(C)(C)C)C2=O)ccc1O	12381447	KWVAQJUXHAILPT-YFHOEESVSA-N	318.329	1.661	10	50	DDCA	
Cc1ccc(F)c(O)c1CN1CCC[C@@H](S(C)(=O)=O)C1	952995099	CSTZWIGSYRBYLW-LLVKDONJSA-N	301.383	1.849	10	50	DDCA	
Cc1cc(NC(=O)CN(C)C(=O)c2cccc(O)c2O)no1	170600202	NRVQYENASOLJPP-UHFFFAOYSA-N	305.290	1.105	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@@H]1N=[N+]=[N-]	216222980	IBENCMCAEHXXCP-BJKGOZRQSA-N	305.290	1.720	10	50	DDCA	
O=C1NC(=O)[C@@H]2[C@@H]1[C@H](c1ccccc1O)NN2Cc1ccccc1	238950394	XWWDULAZVUSVEO-JYJNAYRXSA-N	323.352	1.095	10	50	DDCA	
CCN1C(=O)/C(=C/c2ccc(OC)c(O)c2)C(=O)NC1=S	440998	RMEOOZPXCOYPAX-RMKNXTFCSA-N	306.343	1.047	10	50	DDCA	
COCCCNC(=O)C1CCN(Cc2ccccc2O)CC1	15855977	BYQWELMCHJRANU-UHFFFAOYSA-N	306.406	1.757	10	50	DDCA	
OC1(CNCc2ccc(N3CCOCC3)cc2)CCOCC1	238141818	BQRCSGLVEKSUHJ-UHFFFAOYSA-N	306.406	1.154	10	50	DDCA	
CCn1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)n1	6714225	HPPBRDXIZIXEEZ-UHFFFAOYSA-N	314.389	1.874	10	50	DDCA	
O=C1c2ccccc2C(=O)c2c1cc([S@](=O)O)c(O)c2O	16157436	AGQQTCCUARWLRT-UHFFFAOYSA-N	304.279	1.454	10	50	DDCA	
COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(OC)c1	3121576	GZGFCZFGQSZBIR-UHFFFAOYSA-N	304.302	1.138	10	50	DDCA	
COc1cccc(C(=O)NC=C2C(=O)OC(C)(C)OC2=O)c1	1382428	JCIRQJXOKHZZGK-UHFFFAOYSA-N	305.286	1.145	10	50	DDCA	
COC(=O)[C@@H]1Cc2n[nH]cc2N(Cc2cc(F)ccc2O)C1	1775994064	RHQQHVUVVBGULX-SNVBAGLBSA-N	305.309	1.606	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@H](Cc3ccccc3)O[C@H]2[C@H](O)[C@@H]1N=[N+]=[N-]	257346495	KWOXEJHAXNWXHX-YXJLRHLOSA-N	321.333	1.382	10	50	DDCA	
Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2	3870336	XMOCLSLCDHWDHP-IUODEOHRSA-N	306.270	1.252	10	50	DDCA	endogenous,investigational
CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\Nn1cnnc1	16672026	PIBZATVIXIXECO-SDQBBNPISA-N	302.725	1.782	10	50	DDCA	
CCN1C(=O)/C(=C/N[C@@H]2CCC[C@H](C)[C@H]2C)C(=O)N=C1S	245329038	XBVBDIQWIYUKSX-QFNGWLSBSA-N	309.435	1.959	10	50	DDCA	
COc1cccc(CN2CCN(C(C)C)[C@@H](CCO)C2)c1O	20782226	CKPNLTHTIYCIHN-HNNXBMFYSA-N	308.422	1.678	10	50	DDCA	
O=C1NC(=S)NC(=O)C1=Cc1ccc(N2CCCCC2)o1	9165572	HPLZRRJGGDOKOU-UHFFFAOYSA-N	305.359	1.184	10	50	DDCA	
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@H]2O	4213653	SBZWTSHAFILOTE-SOUVJXGZSA-N	306.270	1.037	10	50	DDCA	in-man,metabolite
Cc1cc(C)nc(NC(=N)NCCc2ccc(O)c(O)c2)n1	585138615	OILIVHZFJSNTDK-UHFFFAOYSA-N	301.350	1.684	10	50	DDCA	
COc1ccc(/C=C2\C(=O)NC(=O)N(C(C)(C)C)C2=O)cc1O	440851	PBCKBXYFJBNKPN-JXMROGBWSA-N	318.329	1.661	10	50	DDCA	
CN(C)CCCNC(=O)C1CCN(Cc2ccccc2O)CC1	15855922	FFLXKSYKPVJZPS-UHFFFAOYSA-N	319.449	1.672	10	50	DDCA	
CCOc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc(Cl)c1O	446988	PRXCCJQIGTZSRJ-YWEYNIOJSA-N	324.720	1.536	10	50	DDCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1CC[C@@H](N)C1	237222747	YLVPOMLACWJXST-JKSUJKDBSA-N	317.433	1.609	10	50	DDCA	
COc1ccc(N2CCN(C(=O)c3cc(C)on3)CC2)cc1	372449	KAXNXZQKVKXPMY-UHFFFAOYSA-N	301.346	1.954	10	50	DDCA	
Cc1ccc(F)c(O)c1CN1CCN([C@H]2CCC[C@@H]2O)CC1	2325854042	LQWZHXCQZQMINR-HOTGVXAUSA-N	308.397	1.871	10	50	DDCA	
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23	3872446	AFSDNFLWKVMVRB-UHFFFAOYSA-N	302.194	1.313	10	50	DDCA	metabolite,world
CCOc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1OC	2874145	XVADKSNOLLQKCQ-UHFFFAOYSA-N	318.329	1.528	10	50	DDCA	
O[C@@H]1COCCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C1	77321958	YGWIFTPKZJPXMR-HNNXBMFYSA-N	320.389	1.077	10	50	DDCA	
CCOC(=O)[C@]1(C2(O)C(=O)c3ccccc3C2=O)CCCC1=O	235142	ADUJFQIHXMFIBW-INIZCTEOSA-N	316.309	1.099	10	50	DDCA	
O=C(O)c1c([N+](=O)[O-])c(O)c(O)c(Br)c1[N+](=O)[O-]	670429247	OJIPOHNHQUHXEE-UHFFFAOYSA-N	323.011	1.375	10	50	DDCA	
COc1ccc(N2CCN(C(=O)[C@@H]3CCC[C@H]3N)CC2)cc1F	237267443	HKTMKMQAUCONBQ-UKRRQHHQSA-N	321.396	1.610	10	50	DDCA	
CC1(C)OC(=O)C(=CNC(=O)c2cccc(Cl)c2)C(=O)O1	1382422	MQMMBJTWLNCYNP-UHFFFAOYSA-N	309.705	1.790	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@H](Cc3ccccc3)O[C@H]2[C@@H](O)[C@@H]1N=[N+]=[N-]	257346493	KWOXEJHAXNWXHX-MNQBEEPXSA-N	321.333	1.382	10	50	DDCA	
CCOc1cccc(CN2CCN(c3ncccn3)CC2)c1O	16662861	BJMMSEBRRQIHIJ-UHFFFAOYSA-N	314.389	1.903	10	50	DDCA	
COc1ccc(N(CC(=O)O)CC(=O)NC2CCCC2)cc1	34926490	RHPTYVWRXABIOU-UHFFFAOYSA-N	306.362	1.645	10	50	DDCA	
CCN1C(=O)/C(=C/c2ccc(N(C)C)cc2)C(=O)NC1=S	465815	ADNXDRKETBYMAQ-FMIVXFBMSA-N	303.387	1.399	10	50	DDCA	
CCCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC	2902571	WZDYKQYFIBNBCY-UHFFFAOYSA-N	320.370	1.398	10	50	DDCA	
CCN(CC)c1ccc(CNCCSc2nnnn2C)cc1	4413481	DPEMFSMWFBGNIM-UHFFFAOYSA-N	320.466	1.938	10	50	DDCA	
CN(C)c1ccc(/C=C/c2nc(O)[nH]c(=O)c2[N+](=O)[O-])cc1	4007425	GJUODRXSQWUNRG-VMPITWQZSA-N	302.290	1.620	10	50	DDCA	
COc1ccc(N2CCN(C(=O)[C@@H]3CCCN3)CC2)cc1F	237267204	XIRGQXKDRSCSSH-AWEZNQCLSA-N	307.369	1.235	10	50	DDCA	
CCN(C)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	2736534	IZFNYHXSYACAGC-UHFFFAOYSA-N	301.346	1.577	10	50	DDCA	
O=C(O)COc1ccc(Cl)cc1/C=C1/C(=O)NC(=O)N=C1O	20149459	ZRFMAURNNKXGST-UHFFFAOYSA-N	324.676	1.393	10	50	DDCA	
COc1ccc(N2CCN(c3cc(C)nn4cnnc34)CC2)cc1	16621981	NIGXUULRBWBGGH-UHFFFAOYSA-N	324.388	1.768	10	50	DDCA	
N=C1/C(=C\c2ccc([N+](=O)[O-])cc2)C(=O)N=C2SC=NN12	4477797	KVPDZACCJYSXOU-VGFVEDDPSA-N	301.287	1.844	10	50	DDCA	
CCN1C[C@@H](NC2CCN(c3ccc(OC)cc3)CC2)CC1=O	67772865	GRYTXOTZIOURPD-HNNXBMFYSA-N	317.433	1.874	10	50	DDCA	
COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc2c(c1)OCCO2	5018235	KXMKOBXJQMAQNS-XFFZJAGNSA-N	301.298	1.418	10	50	DDCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1CCC[C@@H]1N	237221480	FALMSPQWPARCOV-SJORKVTESA-N	317.433	1.609	10	50	DDCA	
Cc1noc([C@H]2CN(Cc3c(C)cccc3O)CCN2C)n1	585140412	DHJQPCSGMYMWKR-CQSZACIVSA-N	302.378	1.881	10	50	DDCA	
COCCN/C(C)=C1/C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C	6565169	FUGWORWPLBYGKP-GXDHUFHOSA-N	318.333	1.827	10	50	DDCA	
CCCCN1C(=O)NC(=O)/C(=C\c2ccc(O)c(O)c2)C1=O	2847436	BWJXJPNSSHHWBV-JXMROGBWSA-N	304.302	1.360	10	50	DDCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1CC[C@H](N)C1	237222781	YLVPOMLACWJXST-HOTGVXAUSA-N	317.433	1.609	10	50	DDCA	
O=C1NC(=S)NC(=O)C1=CNc1ccc(Cl)cc1Cl	6493876	QPHXRNMHLAIJJB-UHFFFAOYSA-N	316.169	1.820	10	50	DDCA	
CCN/C=C1/C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O	19204192	PJWKTCYKWRUSMY-WQLSENKSSA-N	301.346	1.688	10	50	DDCA	
O=C(NC[C@@H]1CCCO1)C1CCN(Cc2ccccc2O)CC1	317485	DYDACNBYXNARPQ-INIZCTEOSA-N	318.417	1.899	10	50	DDCA	
CN1C(=O)C(=Cc2ccc(Br)o2)C(=O)N(C)C1=O	2578272	HUTNGDDNJHGJLR-UHFFFAOYSA-N	313.107	1.476	10	50	DDCA	
CCN1C[C@H](NC2CCN(c3ccc(OC)cc3)CC2)CC1=O	67772863	GRYTXOTZIOURPD-OAHLLOKOSA-N	317.433	1.874	10	50	DDCA	
COc1ccc(CN2CCO[C@]3(CCCOC3)C2)c(O)c1OC	894388741	KHJSJUHODFPQIU-QGZVFWFLSA-N	323.389	1.791	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@](C)(c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1N=[N+]=[N-]	252430839	NUVHFJVIWQKKGF-DXUDUQDWSA-N	321.333	1.686	10	50	DDCA	
Nc1c(CN2CCOCC2)ccc2c1C(=O)c1ccccc1C2=O	22590441	KEFOZLCPSNGUCX-UHFFFAOYSA-N	322.364	1.876	10	50	DDCA	
COc1ccccc1/C=C1\C(=O)NC(=O)N(C(C)(C)C)C1=O	296653	ZQAMSMGNVWCVGC-PKNBQFBNSA-N	302.330	1.956	10	50	DDCA	
CC1=NN(c2nc3ccccc3s2)C(=O)/C1=C(/C)NCCO	100095609	XFKKTGWSKMDNHF-LCYFTJDESA-N	316.386	1.875	10	50	DDCA	
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)[C@H]1C[C@H](O)CN1	277704479	IFVGXUWOHKIYIT-DLBZAZTESA-N	317.433	1.358	10	50	DDCA	
COc1ccc(N2CCN(C(=O)[C@H]3CCCN3)CC2)cc1F	237268306	XIRGQXKDRSCSSH-CQSZACIVSA-N	307.369	1.235	10	50	DDCA	
O=C(NCc1ccc(O)cc1O)N1CCC(N2CCCC2)CC1	534577609	FYWAATPYXKGYJH-UHFFFAOYSA-N	319.405	1.868	10	50	DDCA	
Cc1ccc(Cn2c3c(n[n+]2[O-])C(=O)c2ccccc2C3=O)cc1	257540499	QMGJCXRBJRULCB-UHFFFAOYSA-N	319.320	1.649	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1N=[N+]=[N-]	230157286	WCSBCLMCXJSBOJ-PMMQCXHCSA-N	307.306	1.512	10	50	DDCA	
O=C(O)CN1C(=O)/C(=C\c2ccc(C(=O)O)cc2)SC1=S	1601036	RARMXMDEVBVFSN-WEVVVXLNSA-N	323.351	1.671	10	50	DDCA	
Cc1cc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)on1	881849675	SJELCGRRNBUOPJ-UHFFFAOYSA-N	314.389	1.665	10	50	DDCA	
COc1ccc(N2CCN(C(=O)[C@@H]3NC[C@@H]4C[C@@H]43)CC2)cc1F	1776008138	BISLSWNTGZHBLV-DETPVDSQSA-N	319.380	1.091	10	50	DDCA	
COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2	2379524	MJKADKZSYQWGLL-UHFFFAOYSA-N	311.341	1.711	10	50	DDCA	in-vitro
CO[C@@H]1O[C@@H]2CO[C@](C)(c3ccccc3)O[C@@H]2[C@H](O)[C@H]1N=[N+]=[N-]	252430840	NUVHFJVIWQKKGF-LACSLYJWSA-N	321.333	1.686	10	50	DDCA	
CCN(CC)c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)o1	2983470	RIJMJOCVZBUCNM-UHFFFAOYSA-N	305.334	1.560	10	50	DDCA	
COc1cccc(O)c1CN1CCN(CC(C)C)[C@@H](CCO)C1	20234211	IQGOTHCQJZSXCC-HNNXBMFYSA-N	322.449	1.925	10	50	DDCA	
CC(C)(C)OC(=O)NCCC(=O)NCc1cccc(O)c1O	1330653301	WRELFYNGLHDVCV-UHFFFAOYSA-N	310.350	1.629	10	50	DDCA	
Cc1ccc(N/C=C2/C(=O)NC(=S)N(C)C2=O)cc1Cl	2833396	RGOYKIFDHYCNJR-TWGQIWQCSA-N	309.778	1.817	10	50	DDCA	
C[C@H]1CNCCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	126107120	VSXJAAYVMKFBTR-SZTZYQKNSA-N	315.417	1.357	10	50	DDCA	
CCN1C(=O)/C(=C\Nc2cccc(Cl)c2)C(=O)NC1=S	5817811	BKXMMISOAWWUSK-YFHOEESVSA-N	309.778	1.899	10	50	DDCA	
COc1ccccc1/C=C1\SC(=S)N(CC(=O)O)C1=O	12371707	DYVADXZZPLLUOX-POHAHGRESA-N	309.368	1.981	10	50	DDCA	
Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccncc1	2910749	WVCHORFVYYDMIA-UHFFFAOYSA-N	310.313	1.239	10	50	DDCA	
O=C(O)CC[C@@H]1C[C@H](C(=O)NCc2c(O)cccc2F)CO1	902852723	BQOMKGQWUPVOHS-VHSXEESVSA-N	311.309	1.417	10	50	DDCA	
Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2	155804	WZUVPPKBWHMQCE-CJNGLKHVSA-N	302.282	1.321	10	50	DDCA	biogenic,in-vitro
COc1cccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c1O	438608	TXTLNLORYDHQSS-JLHYYAGUSA-N	310.309	1.862	10	50	DDCA	
C[C@H]1CCCN(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)C1	133733803	LYPNRVOUPPDRSV-VIFPVBQESA-N	315.351	1.689	10	50	DDCA	
O=C(O)CN1C(=O)/C(=C\c2cccc(C(=O)O)c2)SC1=S	2992821	ZLBQGFMDKAWMFF-WEVVVXLNSA-N	323.351	1.671	10	50	DDCA	
COc1ccc(N2CCN3C(=O)C(Br)=CN[C@H]32)cc1	642878115	FUOYMXPCDOFAAP-ZDUSSCGKSA-N	324.178	1.467	10	50	DDCA	
CN1C(=O)C(=Cc2cccn2C(C)(C)C)C(=O)N(C)C1=S	525430	WQLAKFGCBZEATO-UHFFFAOYSA-N	305.403	1.842	10	50	DDCA	
Cn1cc(N2C(=O)CN(Cc3cc(Cl)ccc3O)C2=O)cn1	225456025	HAGHACZCAORJNT-UHFFFAOYSA-N	320.736	1.748	10	50	DDCA	
COc1ccc(N2CCN(c3ncnc4[nH]cnc34)CC2)cc1	6529433	ICAARADRKONXBF-UHFFFAOYSA-N	310.361	1.688	10	50	DDCA	
Cc1cc(=O)c(O)c([C@@H](CC(N)=O)c2ccc(O)c(O)c2)o1	217770106	DOAMZTCXHQEGIO-VIFPVBQESA-N	305.286	1.072	10	50	DDCA	biogenic
CN(C)c1ccc(/C=C2\C(=O)NC(=S)N=C2O)cc1[N+](=O)[O-]	3880294	RPXAGJLSHZTZAL-UHFFFAOYSA-N	320.330	1.415	10	50	DDCA	
CC[C@@H](C)N/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O	19595324	OGAKDKXSGLVRCZ-NASPGAHYSA-N	301.346	1.537	10	50	DDCA	
CCN1C(=O)/C(=C\c2cc(OC)ccc2OC)C(=O)NC1=S	4754998	JLOVTWPTELFCDU-FLIBITNWSA-N	320.370	1.350	10	50	DDCA	
COC(=O)CN1C(=S)N(C)C(=O)/C1=C/c1cc(C)n(C)c1C	15011245	KWBMYWZRLYKCKQ-GHXNOFRVSA-N	321.402	1.215	10	50	DDCA	
Nc1ccccc1N/C=C1/C(=O)NC(=O)N(c2ccccc2)C1=O	22781182	ZQRHIYGMMBYINI-BENRWUELSA-N	322.324	1.848	10	50	DDCA	
COc1ccc(N2CCN(C(=O)CC3(N)CCC3)CC2)cc1F	237265418	NUWOHWKHMMTGKD-UHFFFAOYSA-N	321.396	1.754	10	50	DDCA	
CCN1C(=O)/C(=C\Nc2cccc(OC)c2)C(=O)NC1=S	5817812	DTZWXDUPUDMEMY-FLIBITNWSA-N	305.359	1.254	10	50	DDCA	
COc1ccc(N2CC3(CN(Cc4cccnc4N)C3)C2)cc1	2100556787	HOXQORIVDKRLCP-UHFFFAOYSA-N	310.401	1.995	10	50	DDCA	
COc1ccc(N2CCN(C[C@@H](O)COC(C)(C)C)CC2)cc1	20707582	NBLXASPLJXIZSO-MRXNPFEDSA-N	322.449	1.993	10	50	DDCA	
O=C(CN1C2=NCCN2c2ccccc21)c1ccc(O)c(O)c1	253470585	LHJHUGDJAXUTFP-UHFFFAOYSA-N	309.325	1.977	10	50	DDCA	
CN1C(=O)C(=Cc2ccc3c(c2)OCO3)C(=O)N(C)C1=S	451329	ILESTTMHDCZJBY-UHFFFAOYSA-N	304.327	1.014	10	50	DDCA	
CS(=O)(=O)Oc1ccc(/C=C2\SC(=S)NC2=O)cc1	16193265	KZRMFAJWTPLCCE-TWGQIWQCSA-N	315.397	1.514	10	50	DDCA	
CCN(C)S(=O)(=O)Nc1ccc(O)cc1Br	1615586484	AILYJKRYNMWGCR-UHFFFAOYSA-N	309.185	1.763	10	50	DDCA	
COc1ccc2ccccc2c1/C=C1\C(=O)NC(=O)N(C)C1=O	86722	XWEYARIRHZQTIY-UKTHLTGXSA-N	310.309	1.940	10	50	DDCA	
COC(=O)/C(=C/c1ccc(N2CCN(C)CC2)cc1)NC(C)=O	169620370	DBYRDEZGKYEVSF-VBKFSLOCSA-N	317.389	1.088	10	50	DDCA	
O=C(O)CN1C(=O)/C(=C\c2ccccc2[N+](=O)[O-])SC1=S	1776532	BNVZBLFDBSZWJL-WEVVVXLNSA-N	324.339	1.881	10	50	DDCA	
COc1ccc(Cl)cc1C=C1C(=O)N(C)C(=S)N(C)C1=O	105317	LWJDKDGAHQKKSC-UHFFFAOYSA-N	324.789	1.947	10	50	DDCA	
CCOc1c(Cl)cc(C=C2C(=O)NC(=O)NC2=O)cc1OC	2964165	SHBGAMOHMPNZQS-UHFFFAOYSA-N	324.720	1.497	10	50	DDCA	
O=C1c2ccccc2C(=O)[C@@H]2CC3=C(C[C@H]12)CS(=O)(=O)C3	101094281	OYRWBXJHOXHECI-OKILXGFUSA-N	302.351	1.817	10	50	DDCA	
Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2	3870339	XMOCLSLCDHWDHP-WFASDCNBSA-N	306.270	1.252	10	50	DDCA	biogenic,in-vitro
CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Cl	367954	CFBZGSGVFVJWSV-UHFFFAOYSA-N	310.762	1.653	10	50	DDCA	
Cc1cc(CN2CCOCC2)c(O)c(CN2CCOCC2)c1	22590048	NTGYNTJBSPQRCF-UHFFFAOYSA-N	306.406	1.365	10	50	DDCA	
C[C@H]1OCCN(Cc2ccc(N3CCCCC3)cc2)[C@@H]1C(N)=O	284617027	MQCKKVJBHPBVJL-PBHICJAKSA-N	317.433	1.752	10	50	DDCA	
CN1CCN(C2=NC(=O)/C(=C/c3cccc(O)c3)S2)CC1	19841922	YQLUYXMHRBFKIO-RAXLEYEMSA-N	303.387	1.610	10	50	DDCA	
COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)ccc1O	16667681	JNCVRACXPOKQQF-LCYFTJDESA-N	310.309	1.862	10	50	DDCA	
COc1ccc(N2CCCN(C(=O)[C@@H]3CC[C@@H](N)C3)CC2)cc1	237264406	HJNNXDQULNBTPS-HUUCEWRRSA-N	317.433	1.861	10	50	DDCA	
O=C1c2ccccc2C(=O)c2c1[nH][n+](=O)n2CCc1ccccc1	334157354	QPRPAWOUEVJTGV-UHFFFAOYSA-O	320.328	1.749	10	50	DDCA	
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)[C@@H]1C[C@@H](O)CN1	375123527	IFVGXUWOHKIYIT-SJORKVTESA-N	317.433	1.358	10	50	DDCA	
Oc1n[nH]c(CNC2CCN(c3ccc4c(c3)CCC4)CC2)n1	828401201	OCLHMZJJCHORDP-UHFFFAOYSA-N	313.405	1.758	10	50	DDCA	
CC(C)Oc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	2989026	KBKYWJYBXCJQTH-UHFFFAOYSA-N	302.330	1.908	10	50	DDCA	
CCOc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1	450942	PSGLKWWAGWRXFD-UHFFFAOYSA-N	304.371	1.684	10	50	DDCA	
CC1OCC([N+](=O)[O-])(/[N+](O)=N/c2ccccc2[N+](=O)[O-])CO1	225414070	WSBMBSMZUDCUNA-UHFFFAOYSA-N	313.246	1.446	10	50	DDCA	
O=C(NCc1cccc(O)c1O)[C@@H]1CCCN1c1cnccn1	2325781154	QIMSQTOELKIZHC-LBPRGKRZSA-N	314.345	1.173	10	50	DDCA	
O=C(O)CC[C@H]1C[C@H](C(=O)NCc2c(O)cccc2F)CO1	902852722	BQOMKGQWUPVOHS-UWVGGRQHSA-N	311.309	1.417	10	50	DDCA	
CCCCN1C(=O)NC(=O)/C(=C\c2ccc(OC)c(O)c2)C1=O	2847430	JEMGCBQFCVKHRW-DHZHZOJOSA-N	318.329	1.663	10	50	DDCA	
CCN1C(=O)/C(=C/c2ccc(OC)cc2OC)C(=O)NC1=S	87059	IZAPNPCAHRZIEM-YRNVUSSQSA-N	320.370	1.350	10	50	DDCA	
CCOc1ccccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	6573680	GZRHALHNABCPIJ-UHFFFAOYSA-N	303.318	1.432	10	50	DDCA	
O[C@H]1CNC[C@@H]1NC1CCN(c2ccc3c(c2)CCC3)CC1	1565525994	XJQIUXPFEJTAIZ-ROUUACIJSA-N	301.434	1.066	10	50	DDCA	
Cc1cc(=O)oc2c(C)c(O)c(CN3CCN(C)CC3)cc12	19370169	ZMNLWYJJHNSDCQ-UHFFFAOYSA-N	302.374	1.863	10	50	DDCA	biogenic
Nc1ccc(CC(=O)N[C@@H]2COC[C@H]2Cc2ccncc2)cc1	1704348490	VYAHTUIKIFDFBZ-NVXWUHKLSA-N	311.385	1.580	10	50	DDCA	
O[C@H]1COC[C@@H]1NC1CCN(c2ccc3c(c2)CCC3)CC1	1506407958	LRTJFGVQQYWZDU-ROUUACIJSA-N	302.418	1.493	10	50	DDCA	
COc1ccc(N2CCN(C3CCN(C(C)=O)CC3)CC2)cc1	212462	GETQCEODZPEKAF-UHFFFAOYSA-N	317.433	1.828	10	50	DDCA	
Cc1ccc(/C=C2/C(=O)NC(=O)N(C[C@@H]3CCCO3)C2=O)s1	13124876	PYZRUFWYEWOGBS-BZPKPHBRSA-N	320.370	1.697	10	50	DDCA	
N[C@@H]1CCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1	237922502	SVYXHSWUIAHTCM-YFCVBGDOSA-N	301.390	1.096	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2C(=O)[C@H]1N=[N+]=[N-]	257346458	IBENCMCAEHXXCP-NBUWXKEQSA-N	305.290	1.720	10	50	DDCA	
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(C(=O)OC)cc1	443048	XNDVGPXHKRSOSK-LCYFTJDESA-N	315.325	1.776	10	50	DDCA	
COc1cc(/C=C2\SC(=S)NC2=O)cc([N+](=O)[O-])c1O	12418407	OFNYZMRIPRDMHD-YWEYNIOJSA-N	312.328	1.798	10	50	DDCA	
OCCn1ncc2c1CCC[C@H]2NCc1ccc2c(c1)CCO2	361901149	UHCWQHWWHNQOQB-MRXNPFEDSA-N	313.401	1.978	10	50	DDCA	
CCOc1ccc2ccccc2c1C=C1C(=O)NC(=O)NC1=O	3183197	BIUOKZPTUGOGDT-UHFFFAOYSA-N	310.309	1.988	10	50	DDCA	
CN1CCCc2cc(CNC(=O)NCC3=COCCO3)ccc21	170644987	XMCCDPBFJFOHHT-UHFFFAOYSA-N	317.389	1.756	10	50	DDCA	
COc1ccc(CN2CCN(CC(C)C)[C@H](CCO)C2)c(O)c1	104528399	JNRFUUMNAQGEMJ-MRXNPFEDSA-N	322.449	1.925	10	50	DDCA	
O=C1c2ccccc2C(=O)[C@@H]2CC3=C(C[C@@H]12)CS(=O)(=O)C3	101094286	OYRWBXJHOXHECI-ZIAGYGMSSA-N	302.351	1.817	10	50	DDCA	
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)[C@@H]1C[C@H](O)CN1	375123526	IFVGXUWOHKIYIT-IRXDYDNUSA-N	317.433	1.358	10	50	DDCA	
O=C(NCc1ccc(O)c(O)c1)c1cc2ccccc2[nH]c1=O	182515585	WLNXRTJUSXOEPA-UHFFFAOYSA-N	310.309	1.869	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N=[N+]=[N-])[C@@H]1O	230070851	RNDFEGLTMSTFOF-PMMQCXHCSA-N	307.306	1.512	10	50	DDCA	
CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1O	2990209	OXYDTNLLVLUAFL-UHFFFAOYSA-N	304.302	1.225	10	50	DDCA	
COc1ccc(N2CC3(CN(C(=O)c4cc(C)on4)C3)C2)cc1	2100557277	ZAWKQDPKLFWMJM-UHFFFAOYSA-N	313.357	1.954	10	50	DDCA	
COc1ccc(C(=O)NC=C2C(=O)OC(C)(C)OC2=O)cc1	13555637	FZAONMCBNOFXCD-UHFFFAOYSA-N	305.286	1.145	10	50	DDCA	
COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(C)c1	105180	MRUUDQXGOALDJJ-UHFFFAOYSA-N	304.371	1.602	10	50	DDCA	
O=C1N=C(O)NC(=O)/C1=C/c1cc(Cl)c(O)c(Cl)c1	8767490	NEBBOBDTRXBEMQ-UHFFFAOYSA-N	301.085	1.653	10	50	DDCA	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(N(C)C)cc1	9089588	OZRQMWIPQPVTRT-CQSZACIVSA-N	303.362	1.944	10	50	DDCA	
CN1C(=O)C(=Cc2cccn2-c2ccccc2)C(=O)N(C)C1=O	2983788	DAFPJSWEFNCLAF-UHFFFAOYSA-N	309.325	1.911	10	50	DDCA	
CCOC(=O)c1cnc(NCc2cccc(O)c2O)nc1C	952992708	RKJKAELFCGNZCY-UHFFFAOYSA-N	303.318	1.985	10	50	DDCA	
COc1ccc(N(C)CCN(C)C(=O)/C=C/CN(C)C)cc1	1875376830	JSYGEFVHUYJTNV-VOTSOKGWSA-N	305.422	1.708	10	50	DDCA	
COc1ccc(N2CCCN(C(=O)[C@H]3CC[C@H](N)C3)CC2)cc1	370763239	HJNNXDQULNBTPS-GJZGRUSLSA-N	317.433	1.861	10	50	DDCA	
CN1CCN(Cc2c(O)ccc3c4c(c(=O)oc23)CCC4)CC1	19790369	HGBGITMGCCVXPV-UHFFFAOYSA-N	314.385	1.735	10	50	DDCA	biogenic
Cn1cc(O[C@@H]2COC[C@@H]2NCc2ccc3c(c2)CCO3)cn1	862494660	QSPADDXBKXBGJU-DOTOQJQBSA-N	315.373	1.291	10	50	DDCA	
CCCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OC	2900545	WQRFPQMEECELAP-UHFFFAOYSA-N	304.302	1.233	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@](C)(c3ccccc3)O[C@@H]2[C@@H](N=[N+]=[N-])[C@H]1O	245256851	UFVOCBCYCHHEQG-DXUDUQDWSA-N	321.333	1.686	10	50	DDCA	
CN(C)c1ccc(C2N3CC4(C)CN2CC(C)(C3)C4O)cc1	19322748	QSUTWAFUDBMSAA-UHFFFAOYSA-N	301.434	1.770	10	50	DDCA	biogenic
O=C(NCCc1ccc(O)c(O)c1)c1ccc(-n2cnnc2)cc1	122858026	XSYWOXKJZZQTCM-UHFFFAOYSA-N	324.340	1.651	10	50	DDCA	
Cc1c(C(=O)NCc2nc(N)n[nH]2)n(C)c2ccc(F)cc12	426668298	KMCVPQPETZZMRB-UHFFFAOYSA-N	302.313	1.256	10	50	DDCA	
CN(C)S(=O)(=O)c1cccc2c1C(=O)c1ccccc1C2=O	3893107	WGJYKDZEWRMWTB-UHFFFAOYSA-N	315.350	1.712	10	50	DDCA	
CC1=NN(c2ccccc2)C(=O)/C1=C\N[C@H]1CCS(=O)(=O)C1	4846077	COOZQDHEIZYUIS-CJAAZZPWSA-N	319.386	1.070	10	50	DDCA	
CCN(CC)c1ncc(C=C2C(=O)N(C)C(=O)N(C)C2=O)s1	1386775	QRWKUYUBPCTHSO-UHFFFAOYSA-N	322.390	1.423	10	50	DDCA	
CNC(=O)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	4573262	SCPBPRYJAQICJZ-UHFFFAOYSA-N	310.265	1.730	10	50	DDCA	
Cc1ccc2[nH]c(=O)c(/C=C3/C(=O)NC(=S)N=C3O)cc2c1	8690006	WFRYZLFAFSGOJR-UHFFFAOYSA-N	313.338	1.591	10	50	DDCA	
COc1ccc(N2CCN(c3ncc(F)c(OC)n3)CC2)cc1	1704303244	FXIPYRORWUVPJN-UHFFFAOYSA-N	318.352	1.960	10	50	DDCA	
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12	6525297	YRRAGUMVDQQZIY-UHFFFAOYSA-N	318.237	1.694	10	50	DDCA	biogenic,in-vivo
COCCN1C(=O)/C(=C2/C(=O)Nc3ccccc32)SC1=S	2286946	INDCUNOGADMOSA-KHPPLWFESA-N	320.395	1.857	10	50	DDCA	
NS(=O)(=O)c1sccc1CNCc1ccc2c(c1)CCO2	1875284843	PZPJDQWTLJGUFC-UHFFFAOYSA-N	324.427	1.620	10	50	DDCA	
COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(N(C)C)cc1	195119	QYANTDMFDHXPNW-CQSZACIVSA-N	303.362	1.896	10	50	DDCA	
COc1ccc(N2CCN(C(=O)[C@@H]3CCC[C@@H]3N)CC2)cc1F	237267350	HKTMKMQAUCONBQ-HIFRSBDPSA-N	321.396	1.610	10	50	DDCA	
CO[C@@H](C)Cn1ccnc1-c1c(-c2cnn(C)c2)cnn1C	2356151189	WHPAFZKBXXKFPK-NSHDSACASA-N	300.366	1.719	10	50	DDCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@H]1CCC[C@@H]1N	237222622	FALMSPQWPARCOV-IRXDYDNUSA-N	317.433	1.609	10	50	DDCA	
O=c1c(O)c(-c2ccc(O)c(O)c2O)oc2cc(O)cc(O)c12	14436449	BOVVYLTXCXNLBL-UHFFFAOYSA-N	318.237	1.694	10	50	DDCA	in-vitro
O=C1NC(=S)NC(=O)C1=Cc1cccc(Cl)c1Cl	435946	VWRPKHIWZMXCDV-UHFFFAOYSA-N	301.154	1.908	10	50	DDCA	
CC1(C)OC(=O)C(=Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)O1	3121962	ZRNLDAYMIUHIBZ-UHFFFAOYSA-N	322.229	1.723	10	50	DDCA	
O=C1/C(=C\c2ccco2)SC(=S)N1CN1CCOCC1	19335834	SNDLOETZNIYFGA-DHZHZOJOSA-N	310.400	1.771	10	50	DDCA	
CCN(CC)C(=O)C(=O)N1CCN(c2ccc(OC)cc2)CC1	2841745	NKQSLHGVYIVQMH-UHFFFAOYSA-N	319.405	1.212	10	50	DDCA	
COc1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1O	446877	KMGLDUZEVVKMEO-UKTHLTGXSA-N	310.309	1.862	10	50	DDCA	
COC(=O)/C=C/c1ccc(N(C)[C@@H]2CCN(C)C2)c([N+](=O)[O-])c1	1615556334	QQTJEKKFXYSAGJ-VUDGCMKMSA-N	319.361	1.921	10	50	DDCA	
COc1ccc(N2CCC(N[C@H]3CCS(=O)(=O)C3)CC2)cc1	161301889	PHECDUSGWHNKIB-AWEZNQCLSA-N	324.446	1.441	10	50	DDCA	
COc1ccc(/C=C2/SC(N3CCOCC3)=NC2=O)cc1	41959	MHBMVJNVTAPDMF-JLHYYAGUSA-N	304.371	1.998	10	50	DDCA	
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	3874317	IKMDFBPHZNJCSN-UHFFFAOYSA-N	318.237	1.694	10	50	DDCA	aggregator,in-man,metabolite
Cc1c(/C=C/C(=O)N[C@H](C)Cc2ccc(O)c(O)c2)cnn1C	170599399	VSWNEMCFLMQABP-OKPNEXGHSA-N	315.373	1.900	10	50	DDCA	
COc1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1OC	4051734	YOPUTDACEPMVPZ-UHFFFAOYSA-N	313.266	1.357	10	50	DDCA	
O=C1NN(c2cccc(F)c2)C(=O)/C1=C1\C(=O)Nc2ccccc21	618571	CDNIIUJDSUXPEZ-YPKPFQOOSA-N	323.283	1.609	10	50	DDCA	in-vitro
CCOc1cc(/C=C2/C(=O)NC(=S)N(CC)C2=O)ccc1O	5091863	FHYIEUYMLYJVPP-YFHOEESVSA-N	320.370	1.438	10	50	DDCA	
O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc(O)cc3)cc2[nH]1	4148349	NQJRJYSYGFQZQA-UHFFFAOYSA-N	305.315	1.363	10	50	DDCA	
C[C@@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCCC3)C(=O)O	405963	TVNUGKCFZWXJQK-SECBINFHSA-N	317.341	1.940	10	50	DDCA	biogenic
CC1(C)OC(=O)C(=CNC(=O)c2ccccc2Cl)C(=O)O1	1382340	NQGOFGNLOKEMDU-UHFFFAOYSA-N	309.705	1.790	10	50	DDCA	
CN1C(=O)C(=Cc2cccc(Br)c2)C(=O)N(C)C1=O	2837399	ALVSPPJYUPLTRC-UHFFFAOYSA-N	323.146	1.883	10	50	DDCA	
CC1(C)OC(=O)C(=Cc2ccc(N3CCOCC3)o2)C(=O)O1	175474	LHFJPPRYMGPIGQ-UHFFFAOYSA-N	307.302	1.336	10	50	DDCA	
CN1C(=O)C(=Cc2ccc(N3CCCC3)o2)C(=O)N(C)C1=S	331932	VEZLTGUHYXVVTE-UHFFFAOYSA-N	319.386	1.479	10	50	DDCA	
COC(=O)C1=C(C)NC(=O)/C1=C\c1ccc(C(=O)OC)cc1	68011	YNIFXUKBFVUFFM-WQLSENKSSA-N	301.298	1.433	10	50	DDCA	
CN1C(=O)C(=CNC23CC4CC(CC(C4)C2)C3)C(=O)N(C)C1=O	20841288	UTPYGXDCRRZPTH-UHFFFAOYSA-N	317.389	1.479	10	50	DDCA	
C[C@]1(C(=O)NCc2cc(Cl)cc(Cl)c2O)CNC(=O)C1	377100406	AAOFWVJEJZDORJ-CYBMUJFWSA-N	317.172	1.841	10	50	DDCA	
NC(=O)C1CCN(C2=NC(=O)/C(=C\c3cccs3)S2)CC1	202254	SPZKITPTNYGRTJ-DHZHZOJOSA-N	321.427	1.916	10	50	DDCA	
CCN(CC)[C@H]1CCN(C(=O)NCc2ccc(O)cc2O)C1	534647872	LFUAKDANUKPOQF-ZDUSSCGKSA-N	307.394	1.724	10	50	DDCA	
COc1ccc2nc(C)c(C(=O)NCc3ccccc3O)n2n1	253407558	BZYCSCQVFPGCBY-UHFFFAOYSA-N	312.329	1.682	10	50	DDCA	
O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc2c(c1)OCO2	5008141	ZAWWTLSEDJEYJA-JYRVWZFOSA-N	308.293	1.877	10	50	DDCA	
COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)c1	6182437	DCJHPHRUTZMMQU-QPEQYQDCSA-N	312.281	1.955	10	50	DDCA	
CN1C(=O)C(=CNc2ccc(Cl)cc2)C(=O)N(C)C1=S	6557153	GWQVIGQPEZQNRL-UHFFFAOYSA-N	309.778	1.851	10	50	DDCA	
N[C@@H]1CCC[C@H]1C(=O)NCc1ccc(N2CCOCC2)c(F)c1	237953849	KWVCVMXQYVDEHU-UKRRQHHQSA-N	321.396	1.406	10	50	DDCA	
COc1ccc(N2CCC(N3CC[C@](C)(O)[C@@H](O)C3)CC2)cc1	96166662	ALNPMKOMGKAWBP-ROUUACIJSA-N	320.433	1.482	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@H](Cc3ccccc3)O[C@H]2[C@@H](O)[C@H]1N=[N+]=[N-]	257346492	KWOXEJHAXNWXHX-ARSDKDGVSA-N	321.333	1.382	10	50	DDCA	
O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C\Nc1ccncc1	16511699	FBAPHRJGEHEJPY-UVTDQMKNSA-N	322.324	1.656	10	50	DDCA	
Nc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O	3879160	PZSHANOBYYVNEX-UHFFFAOYSA-N	303.295	1.291	10	50	DDCA	
O=C(/C=C/c1ccc(N2CCOCC2)cc1)N1CCC[C@H]1CO	125102126	BNVAVRBCKNCYDO-JZLODUJNSA-N	316.401	1.520	10	50	DDCA	
Cc1cc(C(=O)NCc2ccc(N3CCNCC3)c(F)c2)no1	131364184	QKSZQJODFRWPTL-UHFFFAOYSA-N	318.352	1.462	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](N=[N+]=[N-])[C@H]1O	256075649	RNDFEGLTMSTFOF-QTJJRWQNSA-N	307.306	1.512	10	50	DDCA	
Nc1c(N2CCOCC2)cc(O)c2c1C(=O)c1ccccc1C2=O	4007919	IWJHLIWJXBAPIW-UHFFFAOYSA-N	324.336	1.586	10	50	DDCA	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1ccc(O)cc1	100463124	LCGXWBUNZZADFG-UVTDQMKNSA-N	323.308	1.971	10	50	DDCA	
NC[C@H]1CCCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	238046060	ACYRSRKVJSIBPV-ZGRWHYIRSA-N	315.417	1.486	10	50	DDCA	
CN(C)c1ccc(-c2[nH]c3c(=O)n(C)c(=O)n(C)c3c2O)cc1	759188	LPTBEWGJICVHDC-UHFFFAOYSA-N	314.345	1.004	10	50	DDCA	
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1cccc([N+](=O)[O-])c1	312886	IYDMJQPSBZSAQX-WQLSENKSSA-N	302.286	1.897	10	50	DDCA	
CCN1C(=O)C(=Cc2ccc([N+](=O)[O-])o2)C(=O)N(CC)C1=S	447001	XOGVYFGTWPFEQC-UHFFFAOYSA-N	323.330	1.567	10	50	DDCA	
COc1ccccc1/C=C1\SC(N2CCOCC2)=NC1=O	13371825	VWAWKRNOYSHZSA-RAXLEYEMSA-N	304.371	1.998	10	50	DDCA	
CCN(CC)[C@@H]1CCN(C(=O)NCc2ccc(O)cc2O)C1	534647870	LFUAKDANUKPOQF-CYBMUJFWSA-N	307.394	1.724	10	50	DDCA	
CCOc1cc(/C=C2\C(=O)NC(=S)N(CC)C2=O)ccc1O	15798851	FHYIEUYMLYJVPP-JXMROGBWSA-N	320.370	1.438	10	50	DDCA	
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(OCC)c1O	86410	LQFBQQMRNINMBD-CYBMUJFWSA-N	320.345	1.982	10	50	DDCA	
COc1ccc(N(CC(=O)O)CC(=O)NCc2ccco2)cc1	34926457	IAZWNFVFIHMZRG-UHFFFAOYSA-N	318.329	1.496	10	50	DDCA	
CCn1cc(/C=C2\SC(N3CCOCC3)=NC2=O)c(C)n1	166638549	AOEYJQOOHFPZSX-WQLSENKSSA-N	306.391	1.514	10	50	DDCA	
O=C1NC(=O)[C@@H]2[C@@H]1[C@@H](c1ccccc1O)NN2Cc1ccccc1	101802416	XWWDULAZVUSVEO-XHSDSOJGSA-N	323.352	1.095	10	50	DDCA	
COc1cccc(CN2CCN(CC(C)C)[C@@H](CCO)C2)c1O	20539083	VZWPTWDSJPOISP-INIZCTEOSA-N	322.449	1.925	10	50	DDCA	
O=C(CC(F)(F)F)NCc1ccc(N2CCNCC2)c(F)c1	195542838	DFLFHXJMGMGYCT-UHFFFAOYSA-N	319.302	1.804	10	50	DDCA	
CC[C@H]1C(=O)NCCN1Cc1ccc(N2CCC(O)CC2)cc1	585117663	QKRYKDJROSKQCV-KRWDZBQOSA-N	317.433	1.358	10	50	DDCA	
Cc1c(C(=O)NCCn2ccnn2)n(C)c2ccc(F)cc12	426387113	OYSDDPZDPAJZGG-UHFFFAOYSA-N	301.325	1.647	10	50	DDCA	
O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O	3875857	JKYKXTRKURYNGW-UHFFFAOYSA-N	320.278	1.120	10	50	DDCA	biogenic,in-vitro
COCCOCCOCCOCCOCCOCCN=[N+]=[N-]	79016472	MACROZUHOZGXJL-UHFFFAOYSA-N	321.374	1.026	10	50	DDCA	
O=C(O)c1ccc2c(c1NCCO)C(=O)c1ccccc1C2=O	3896804	ODGICKCAIQICIE-UHFFFAOYSA-N	311.293	1.564	10	50	DDCA	
CN(Cc1c(O)cccc1OC(F)(F)F)[C@@H]1COC[C@H]1O	585117667	QNYDZRPNIJUDAV-MWLCHTKSSA-N	307.268	1.482	10	50	DDCA	
CCOC(=O)c1ccc(NC=C2C(=O)OC(C)(C)OC2=O)cc1	9187082	ZMPTVSZNLHVTRO-UHFFFAOYSA-N	319.313	1.995	10	50	DDCA	in-vitro
Nc1nc(COC(=O)c2cccc(O)c2O)nc2ccccc12	776280484	RBDGPVLJOOXPNU-UHFFFAOYSA-N	311.297	1.980	10	50	DDCA	
CCN1C(=O)/C(=C/c2cccc(OC)c2OC)C(=O)NC1=S	440994	BIYSMISZVQVETD-CSKARUKUSA-N	320.370	1.350	10	50	DDCA	
CCN1C(=O)/C(=C\N2CCc3ccccc32)C(=O)NC1=S	100957692	YIZBQQXWCJSZQK-LUAWRHEFSA-N	301.371	1.196	10	50	DDCA	
COCC1=NNC(=O)C1=CNCc1cccc(C(F)(F)F)c1	2040736963	YZTWDAFNGGYBED-UHFFFAOYSA-N	313.279	1.811	10	50	DDCA	
COC(=O)/C=C\c1ccc(N2CC[C@H]2C(=O)OC)c([N+](=O)[O-])c1	1875272847	BKJOEPPCANBDEW-RNZFLTOJSA-N	320.301	1.533	10	50	DDCA	
O=c1cccc2n1C[C@H]1C[C@@H]2CN(Cc2cc(O)ccc2O)C1	1141156293	JBYCBDWPYMIVCA-QWHCGFSZSA-N	312.369	1.879	10	50	DDCA	
O[C@H]1COCCN(C2CCN(c3ccc4c(c3)OCO4)CC2)C1	77321956	YGWIFTPKZJPXMR-OAHLLOKOSA-N	320.389	1.077	10	50	DDCA	
CCCCN/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O	19595395	UHOZUYWHACIMAB-RAXLEYEMSA-N	301.346	1.539	10	50	DDCA	
C[C@@H]1CNCCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	125008087	VSXJAAYVMKFBTR-NFBGWVBBSA-N	315.417	1.357	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@H](Cc3ccccc3)O[C@H]2[C@H](O)[C@H]1N=[N+]=[N-]	257346494	KWOXEJHAXNWXHX-RBTXIFOQSA-N	321.333	1.382	10	50	DDCA	
COc1ccc(N2CCCN([C@H]3CCCCNC3=O)CC2)cc1	245617848	NBKYNAYRDHSZCB-KRWDZBQOSA-N	317.433	1.876	10	50	DDCA	
CC(C)COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1	97754	MKTJKJVJECKUBD-UHFFFAOYSA-N	304.371	1.636	10	50	DDCA	
COc1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1C	451295	AQDJMKGZTICHOP-UHFFFAOYSA-N	304.371	1.602	10	50	DDCA	
CCn1c(C)ccc(C(=O)NCc2ccc(O)cc2O)c1=O	426612513	MSHVDDBZCVFIMV-UHFFFAOYSA-N	302.330	1.518	10	50	DDCA	
O=C1NC(=S)NC(=O)C1=Cc1ccccc1Br	68419	HXCJOBOKRONESZ-UHFFFAOYSA-N	311.160	1.363	10	50	DDCA	
O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2NCCO	144824065	DJIGJODCFOVCIP-UHFFFAOYSA-N	306.321	1.749	10	50	DDCA	
COC(=O)/C=C1\SC(NC(=O)c2cccc(Cl)c2)=NC1=O	13111261	KMGIXEXDZSRDHV-TWGQIWQCSA-N	324.745	1.756	10	50	DDCA	aggregator
CN1CCC[C@]2(CO)CCN(C(=O)Cc3ccc(N)cc3)C[C@@H]12	1704298360	HWBNTXYKEMHOTF-SJLPKXTDSA-N	317.433	1.117	10	50	DDCA	
Nc1nonc1/N=N/N(Cc1ccccc1)c1nonc1N	8826626	SSYSMSWHSDLGNU-XMHGGMMESA-N	301.270	1.323	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](N=[N+]=[N-])[C@H]1O	256075647	RNDFEGLTMSTFOF-IZMFDJJNSA-N	307.306	1.512	10	50	DDCA	
N[C@]1(C(=O)NCc2c(O)ccc3c2CCCC3)CC[C@H](O)C1	1616041321	OMJCRZPGUPPDFK-YVEFUNNKSA-N	304.390	1.130	10	50	DDCA	
Cc1c(N2C(=O)CSC2=S)c(=O)n(-c2ccccc2)n1C	1090112	BLJJTOLCAHEXMY-UHFFFAOYSA-N	319.411	1.849	10	50	DDCA	in-vitro
COc1ccc(N2CCN(c3nc(C)cc(=O)[nH]3)CC2)cc1	8974840	FVIANNMYSNLXOF-UHFFFAOYSA-N	300.362	1.414	10	50	DDCA	
O=C(O)CN1C(=O)/C(=C2/C(O)=Nc3ccccc32)SC1=S	3765961	NODQFFGVNPUSQK-KTKRTIGZSA-N	320.351	1.944	10	50	DDCA	
CCOC(=O)c1cccc(NC=C2C(=O)OC(C)(C)OC2=O)c1	2380802	HFPGTIKGEWBSTR-UHFFFAOYSA-N	319.313	1.995	10	50	DDCA	
COc1ccc(N2CC3(CN(C(=O)c4cccn4C)C3)C2)cc1	2100540788	POLFWSSTIFAJGZ-UHFFFAOYSA-N	311.385	1.996	10	50	DDCA	
COc1ccc(N2CCN(C(=O)[C@H]3CCC[C@H]3N)CC2)cc1F	237268493	HKTMKMQAUCONBQ-DZGCQCFKSA-N	321.396	1.610	10	50	DDCA	
CN1CCN(c2ccc(=NCc3cc(F)ccc3O)[nH]c2)CC1	1875284838	PTOVCZRPTJXMCE-UHFFFAOYSA-N	316.380	1.712	10	50	DDCA	
COc1ccc(/C=C2\SC(=S)N(CC(=O)O)C2=O)cc1	12574387	IFEXFWPCHBOSRU-POHAHGRESA-N	309.368	1.981	10	50	DDCA	
COc1ccc(N2CCN(C(=O)C(C)(C)CN)CC2)cc1F	237280072	OMUMVRLWFVPALG-UHFFFAOYSA-N	309.385	1.468	10	50	DDCA	
CN(C)c1ccc2c(c1)OCCN2[C@@H]1CCN(C2CC2)C1=O	120332156	SQZZCIJZYXZJET-OAHLLOKOSA-N	301.390	1.715	10	50	DDCA	
Cc1cccc(CCNC(=O)c2cnn3c(O)cc(C)nc23)n1	1775993984	YTSRHUHCGGYBID-UHFFFAOYSA-N	311.345	1.419	10	50	DDCA	
C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@H]1CCCO1	1875370992	KTHYXKVFRTWPBD-CQSZACIVSA-N	318.373	1.202	10	50	DDCA	
Cc1ccc(/C=C2/C(=O)NC(=O)N(Cc3ccco3)C2=O)o1	331555	DVPXYVXQFLDSAS-GHXNOFRVSA-N	300.270	1.843	10	50	DDCA	
CN(C)c1ncc(NC(=O)/C=C/c2ccc(O)c(O)c2)cn1	180876173	IOCUKMGQPSHNBO-GQCTYLIASA-N	300.318	1.606	10	50	DDCA	
O=C1NC(=S)N=C(O)/C1=C/c1cc2c(c([N+](=O)[O-])c1)OCO2	2842454	FTNGXBXCFWIXLF-UHFFFAOYSA-N	321.270	1.078	10	50	DDCA	
CN1CCN(c2ccc(CNC(=O)c3ncccn3)cc2)CC1	881851151	OXFFJHWSTNFJLD-UHFFFAOYSA-N	311.389	1.158	10	50	DDCA	
O=[N+]([O-])c1cc(NS(=O)(=O)C[C@@H]2CCCCO2)ccc1O	274759627	GPJPXBMLXVLIGC-JTQLQIEISA-N	316.335	1.611	10	50	DDCA	
CCc1cccc(CN2CC[C@H](n3cc(C(=O)O)nn3)C2)c1O	1875268598	ODQDPCNBSJKSAN-ZDUSSCGKSA-N	316.361	1.691	10	50	DDCA	
COc1cc(/C=C2/C(=O)N(C)C(=O)N=C2O)cc([N+](=O)[O-])c1O	13810057	PCZCWXWFBSYWAE-XVNBXDOJSA-N	321.245	1.241	10	50	DDCA	
N[C@]1(C(=O)NCc2c(O)ccc3c2CCCC3)CC[C@@H](O)C1	1616041319	OMJCRZPGUPPDFK-SJKOYZFVSA-N	304.390	1.130	10	50	DDCA	
O=C(NCc1ccc(O)cc1O)c1ccc2nc(O)[nH]c2n1	1638351686	BQLVNHUNALOQHJ-UHFFFAOYSA-N	300.274	1.005	10	50	DDCA	
CCOc1cc(/C=C2\C(=O)NC(C)=C2C(=O)OC)ccc1O	13425514	XEQPEDRSJCDBPY-XFFZJAGNSA-N	303.314	1.751	10	50	DDCA	
CNC(=O)[C@H](NC(=O)Cc1ccc(O)c(O)c1)c1ccccc1	1875305465	SBICAPYTWFVMAV-MRXNPFEDSA-N	314.341	1.244	10	50	DDCA	
O=C(O)CN1C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)SC1=S	1870903	WMQLRTQCDXAEPQ-WEVVVXLNSA-N	324.339	1.881	10	50	DDCA	
CC[C@H](C)N1C(=O)/C(=C/N[C@@H]2CCCC[C@H]2N)C(=O)N=C1S	227069015	GBHDLDQHKWFARI-RRUJWPSXSA-N	324.450	1.183	10	50	DDCA	
Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2O	3591028	SBZWTSHAFILOTE-QLFBSQMISA-N	306.270	1.037	10	50	DDCA	biogenic,in-man
Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2	3870337	XMOCLSLCDHWDHP-DOMZBBRYSA-N	306.270	1.252	10	50	DDCA	biogenic,in-vivo
Cc1nc([C@@H]2CCCN2C(=O)/C=C/c2ccc(O)c(O)c2)n[nH]1	1775999939	YZDFNUUENAKSKB-PZBABLGHSA-N	314.345	1.901	10	50	DDCA	
O[C@@H]1CCOC[C@H]1NC1CCN(c2ccc3c(c2)OCO3)CC1	217765148	QQVOTTNHKQRMGP-HUUCEWRRSA-N	320.389	1.124	10	50	DDCA	
O=C1c2ccccc2C(=O)[C@H]2CC3=C(C[C@H]12)CS(=O)(=O)C3	43214959	OYRWBXJHOXHECI-KBPBESRZSA-N	302.351	1.817	10	50	DDCA	
CCN1C(=O)C(=Cc2ccc(O)cc2)C(=O)N(CC)C1=S	69233	LWBCHHQJCGMWPS-UHFFFAOYSA-N	304.371	1.771	10	50	DDCA	
CN1C(=O)C(=Cc2ccc(Br)cc2)C(=O)N(C)C1=O	2990271	WRQMCSDHNXASKP-UHFFFAOYSA-N	323.146	1.883	10	50	DDCA	
COc1ccc(N(C)CCN(C)C(=O)[C@@H]2C[C@H]3C[C@H]3N2)cc1	846696332	FKKGNLNGQDTEQD-WQVCFCJDSA-N	303.406	1.340	10	50	DDCA	
CN(Cc1cc(CO)ccc1O)CC(C)(C)CN1CCOCC1	585116952	NHQZAAIBJVOVCJ-UHFFFAOYSA-N	322.449	1.675	10	50	DDCA	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\NCc1ccccc1	100437812	FCRZUHWFLMLEGM-QINSGFPZSA-N	321.336	1.943	10	50	DDCA	
Cc1ccc(C)n1-c1ccc(C(=O)NN2C(=O)CCC2=O)cc1	222751787	XJKYBONACNZVMS-UHFFFAOYSA-N	311.341	1.888	10	50	DDCA	
COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1Cl	2964359	JLSDORWWDREJSI-UHFFFAOYSA-N	308.721	1.782	10	50	DDCA	
CN1CCS/C1=C\C=C1\SC(=S)N(CC(=O)O)C1=O	19908410	AMSAICQWZZDCEM-QUJXVZSASA-N	316.429	1.335	10	50	DDCA	
COc1ccc(CNCc2nc(O)n[nH]2)cc1CN1CCCC1	952962217	BZGGYVPAOGPSLU-UHFFFAOYSA-N	317.393	1.405	10	50	DDCA	
COc1ccc(N2CCC(N3C[C@@H]4CC(=O)N[C@@H]4C3)CC2)cc1	1857701303	RXRSNHABIAISDM-SUMWQHHRSA-N	315.417	1.484	10	50	DDCA	
Cc1c(/C=C/C(=O)N[C@@H](C)Cc2ccc(O)c(O)c2)cnn1C	170599398	VSWNEMCFLMQABP-ZRQQLDRUSA-N	315.373	1.900	10	50	DDCA	
CO[C@H]1C[C@@H](CO)N(Cc2ccc(N3CCOCC3)cc2)C1	794031450	BIOLOWBGQWZVLJ-IRXDYDNUSA-N	306.406	1.105	10	50	DDCA	
O=C(O)CN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S	2309143	AJOCFOTYYPUXLO-WEVVVXLNSA-N	324.339	1.881	10	50	DDCA	
CN1CCN(C2=NC(=O)/C(=C/c3ccc(O)cc3)S2)CC1	19771029	RZVBXLQUOGVUQO-RAXLEYEMSA-N	303.387	1.610	10	50	DDCA	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(N(C)C)cc1	18202922	OZRQMWIPQPVTRT-AWEZNQCLSA-N	303.362	1.944	10	50	DDCA	
CCN(CC)c1ccc(CNC23CN4CN(CN(C4)C2)C3)cc1	19328400	WUMQRJPCSGYRHG-UHFFFAOYSA-N	315.465	1.181	10	50	DDCA	
CCOc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1O	6498026	VRJBSZMEZYPXLR-UHFFFAOYSA-N	310.693	1.194	10	50	DDCA	
O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1	95920683	SVUZJWAAXPEMKJ-UHFFFAOYSA-N	323.326	1.214	10	50	DDCA	in-vitro
Nc1cc2c(cc1S(=O)(=O)O)C(=O)c1ccccc1C2=O	3879124	RIGCOIRFSVUFIZ-UHFFFAOYSA-N	303.295	1.291	10	50	DDCA	
CC(C)(C)N1C(=O)NC(=O)/C(=C/c2ccc(O)c(O)c2)C1=O	4508381	XPVZMONAPDABPL-TWGQIWQCSA-N	304.302	1.358	10	50	DDCA	
COc1ccc(CN2CCN(c3ncccn3)CC2)c(O)c1	23282251	KFXIWNALFBKTDD-UHFFFAOYSA-N	300.362	1.513	10	50	DDCA	
Cn1cccc1/C=C1/C(=O)NC(=O)N(C2CCCCC2)C1=O	440929	IJXZHJWRZGVZFB-RAXLEYEMSA-N	301.346	1.820	10	50	DDCA	
Nc1ccc(CC(=O)N2CCN3[C@H](COC[C@H]3C3CC3)C2)cc1	1615738454	PRWGRPRZPCGGLH-IRXDYDNUSA-N	315.417	1.133	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@](C)(c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1N=[N+]=[N-]	230021875	NUVHFJVIWQKKGF-DBWOOVFOSA-N	321.333	1.686	10	50	DDCA	
CC(C)CN1C[C@H](C(=O)NCc2c(O)cccc2O)CC1=O	952992243	BVWOVFYXWVOIQN-LLVKDONJSA-N	306.362	1.219	10	50	DDCA	
Cc1ccc(/C=C2/SC(N3CCC(C(N)=O)CC3)=NC2=O)o1	1165251	ODXNHIPQHQIOSS-XYOKQWHBSA-N	319.386	1.756	10	50	DDCA	
CCN(CC)c1ccc(C=C2C(=O)NC(=O)NC2=O)c(OC)c1	2892161	ATYFEERCRNPCGL-UHFFFAOYSA-N	317.345	1.291	10	50	DDCA	
COc1ccc(/C=C2/C(=O)N(c3nn[nH]n3)N=C2C)cc1OC	5961391	USRSKJVNNWRDGK-UXBLZVDNSA-N	314.305	1.023	10	50	DDCA	
CN1CCCc2cc(CNCCCN3CCOCC3)ccc21	32919807	CEHVXQPNJXXVMQ-UHFFFAOYSA-N	303.450	1.881	10	50	DDCA	
C[C@H]1C[C@@H](C)CN(C(=O)CN2CCOc3cc(CN)ccc32)C1	2325774138	DWZGHENIBAZFMK-OKILXGFUSA-N	317.433	1.849	10	50	DDCA	
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12	6536273	LFPHMXIOQBBTSS-UHFFFAOYSA-N	302.238	1.988	10	50	DDCA	biogenic,in-vitro
COc1cccc(CN2CCN(CC(C)C)[C@H](CCO)C2)c1O	104521157	VZWPTWDSJPOISP-MRXNPFEDSA-N	322.449	1.925	10	50	DDCA	
O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@H]1CCCN1	238154624	LIPKVZDHWBBCOR-OAHLLOKOSA-N	321.396	1.155	10	50	DDCA	
O=C1NC(=O)C(=CNCc2ccc(Cl)c(Cl)c2)C(=O)N1	6974324	SALPSUCDNLQUCI-UHFFFAOYSA-N	314.128	1.333	10	50	DDCA	
COC(=O)c1ccc(CCC(=O)N2Cc3cccc(O)c3C2)[nH]1	1875274425	OSCOJQASGXGCRI-UHFFFAOYSA-N	314.341	1.982	10	50	DDCA	
CCOc1ccc(Cl)cc1C=C1C(=O)NC(=S)NC1=O	437762	DEQVSVSLQLMXKU-UHFFFAOYSA-N	310.762	1.653	10	50	DDCA	
COC(=O)c1c(C)oc2ccc(O)c(CN3CCN(C)CC3)c12	19794009	LMBOFIXBQPTJLR-UHFFFAOYSA-N	318.373	1.981	10	50	DDCA	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OCC)c1O	86405	LQFBQQMRNINMBD-ZDUSSCGKSA-N	320.345	1.982	10	50	DDCA	
C[C@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCCC3)C(=O)O	405962	TVNUGKCFZWXJQK-VIFPVBQESA-N	317.341	1.940	10	50	DDCA	biogenic
N[C@H]1CCC[C@@H]1C(=O)NCc1ccc(N2CCOCC2)c(F)c1	237857110	KWVCVMXQYVDEHU-ZFWWWQNUSA-N	321.396	1.406	10	50	DDCA	
OCCN1CCN(Cc2cc(Br)ccc2O)CC1	23282232	HIFNYUWEWVNHEP-UHFFFAOYSA-N	315.211	1.265	10	50	DDCA	
O=C(C[C@]1(O)CCCNC1)NCc1ccc2cccnc2c1O	1875315188	KQESUUYLBGQTHR-QGZVFWFLSA-N	315.373	1.061	10	50	DDCA	
COc1cccc(O)c1CN1CCN(CC(C)C)[C@H](CCO)C1	104491365	IQGOTHCQJZSXCC-OAHLLOKOSA-N	322.449	1.925	10	50	DDCA	
CC(=O)Oc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	4107746	CMXVUACMMDTODB-UHFFFAOYSA-N	302.286	1.046	10	50	DDCA	
CN1C(=O)C(=Cc2occc2Br)C(=O)N(C)C1=O	2532409	XMLIKYVIQXWXRU-UHFFFAOYSA-N	313.107	1.476	10	50	DDCA	
CN1C(=O)C(=CNCc2ccccc2Cl)C(=O)N(C)C1=S	6557152	YGZYKHIZYHNWTF-UHFFFAOYSA-N	323.805	1.529	10	50	DDCA	
O=C1c2ccccc2C(=O)c2c1[nH][n+](=O)n2Cc1ccc(F)cc1	334157358	KICDEYGDXQQXTH-UHFFFAOYSA-O	324.291	1.694	10	50	DDCA	
Cc1ccc(NC=C2C(=O)N(C)C(=O)N(C)C2=O)cc1[N+](=O)[O-]	6301668	BXPPZQVPHQKPTK-UHFFFAOYSA-N	318.289	1.249	10	50	DDCA	
C[C@@H]1CN(S(C)(=O)=O)CC[C@H]1NCc1ccc2c(c1)CCO2	252677305	YHHSZQWYEDQMBB-IUODEOHRSA-N	324.446	1.381	10	50	DDCA	
O=C1NC(=S)NC(=O)C1=Cc1cccn1-c1ccc(F)cc1	453797	ICBZNINBNWNBBN-UHFFFAOYSA-N	315.329	1.531	10	50	DDCA	
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12	3869685	REFJWTPEDVJJIY-UHFFFAOYSA-N	302.238	1.988	10	50	DDCA	aggregator,endogenous,world
CN(Cc1ccccc1O)C(=O)C(C)(C)NC(=O)C(F)(F)F	225443824	RZPYLTXUIGWAAR-UHFFFAOYSA-N	318.295	1.808	10	50	DDCA	
COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O	14811261	XNMZBRJAWRIJII-UHFFFAOYSA-N	300.266	1.374	10	50	DDCA	biogenic,in-vitro
CCOc1c(C=C2C(=O)NC(=S)NC2=O)cccc1OC	437533	AEBKQQYGUACSAF-UHFFFAOYSA-N	306.343	1.008	10	50	DDCA	
OC1CCN(c2ccc(CNCc3ncc[nH]3)cc2F)CC1	238156228	RPJZRPGJHFNKCZ-UHFFFAOYSA-N	304.369	1.800	10	50	DDCA	
NC[C@@H]1CCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1	178580200	UGJURXFPIBKKEH-GIZXNFQBSA-N	315.417	1.344	10	50	DDCA	
C[C@H]1CN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)CCN1	237517971	OEGGVNAZJSGQST-SZTZYQKNSA-N	315.417	1.357	10	50	DDCA	
COC(=O)c1ccc(O)c(CN2CCN(CC(C)(C)O)CC2)c1	1776005262	CGBLCNRFXCFPAE-UHFFFAOYSA-N	322.405	1.067	10	50	DDCA	
C=CC(=O)NCC(=O)N(Cc1ccccc1O)C[C@@H]1CCCO1	1875370991	KTHYXKVFRTWPBD-AWEZNQCLSA-N	318.373	1.202	10	50	DDCA	
COc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)cc(Cl)c1O	15722718	CHVUYWSICKZJLK-CLTKARDFSA-N	310.693	1.146	10	50	DDCA	
CO[C@@H]1C[C@@H](CO)N(Cc2ccc(N3CCOCC3)cc2)C1	583617865	BIOLOWBGQWZVLJ-DLBZAZTESA-N	306.406	1.105	10	50	DDCA	
COC(=O)c1ccc(NC=C2C(=O)NN=C2C(F)(F)F)cc1	1857777760	AUHGGGXNTZLCMH-UHFFFAOYSA-N	313.235	1.817	10	50	DDCA	
CCN(CC)c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)o1	105188	PRJQIMOPFUKMQG-UHFFFAOYSA-N	321.402	1.725	10	50	DDCA	
COCCN(Cc1cnn(C)c1)Cc1cccc(OC)c1O	55042137	NSAWKCSVOLBAOG-UHFFFAOYSA-N	305.378	1.783	10	50	DDCA	
CNC(=O)c1cc(S(=O)(=O)Nc2ccc(O)cc2)cs1	6681540	AQLJHRDDNWFNSC-UHFFFAOYSA-N	312.372	1.614	10	50	DDCA	
COc1ccc(N2CCN(C(=O)CC(C)(C)N)CC2)cc1F	237280169	QSVUOMSMDWMJHN-UHFFFAOYSA-N	309.385	1.610	10	50	DDCA	
CC(=O)Oc1ccccc1C=C1C(=O)N(C)C(=O)N(C)C1=O	4107743	TZWIYOZTTGKFIA-UHFFFAOYSA-N	302.286	1.046	10	50	DDCA	
COC(=O)c1sccc1NC=C1C(=O)OC(C)(C)OC1=O	2543659	WCSLVFBNXJLMMT-UHFFFAOYSA-N	311.315	1.667	10	50	DDCA	
O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12	6536276	ZDOTZEDNGNPOEW-UHFFFAOYSA-N	302.238	1.988	10	50	DDCA	biogenic,in-vivo
COC(=O)[C@H]1SCCN1C(=O)/C=C/c1ccc(O)c(O)c1	1775999511	SQGIZXJTMAIYKT-MASHWEEQSA-N	309.343	1.186	10	50	DDCA	
CCOc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)c1O	458394	QBZRLBPLFBSDOK-LBPRGKRZSA-N	306.318	1.592	10	50	DDCA	
CC[C@@H](CS(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1)OC	817356406	KUMAJOPMOQBJRF-VIFPVBQESA-N	304.324	1.467	10	50	DDCA	
Cc1c(C=C2C(=O)NC(=S)NC2=O)cnn1-c1ccccc1	253432764	NRVYUWLOUYBQFO-UHFFFAOYSA-N	312.354	1.095	10	50	DDCA	
O=C(NCc1ccc(N2CCC(O)CC2)c(F)c1)[C@@H]1CCCN1	238154492	LIPKVZDHWBBCOR-HNNXBMFYSA-N	321.396	1.155	10	50	DDCA	
COc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1OC	2990268	HMXNFDCYRPFAFF-UHFFFAOYSA-N	304.302	1.138	10	50	DDCA	
CC[C@H](C)N/C=C1/C(=O)NC(=O)N(c2ccccc2C)C1=O	100365051	IYYRHAGLDHYTMM-AWPPVZKDSA-N	301.346	1.850	10	50	DDCA	
OCCn1ncc2c1CCC[C@@H]2NCc1ccc2c(c1)CCO2	361901139	UHCWQHWWHNQOQB-INIZCTEOSA-N	313.401	1.978	10	50	DDCA	
Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2	155803	WZUVPPKBWHMQCE-CZUORRHYSA-N	302.282	1.321	10	50	DDCA	biogenic,in-vitro
COc1ccc(OC)c(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1	4956908	CUFKIQWDGDYNHS-UHFFFAOYSA-N	304.302	1.138	10	50	DDCA	
CCCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1	6714129	NJANFDUSXREZLK-UHFFFAOYSA-N	312.435	1.947	10	50	DDCA	
Nc1ccc(CC(=O)N2C[C@@H](C(=O)O)[C@H](C(F)(F)F)C2)cc1	262065552	BEMOHGVXHFHWOH-GHMZBOCLSA-N	316.279	1.533	10	50	DDCA	
CC1(C)OC(=O)C(=CNC(=O)c2cccnc2Cl)C(=O)O1	1382490	SUEQWVAFBCPSDF-UHFFFAOYSA-N	310.693	1.185	10	50	DDCA	
CC[C@H](C)N1C(=O)/C(=C/N[C@H]2CCCC[C@H]2N)C(=O)N=C1S	227069007	GBHDLDQHKWFARI-ZGHOOFBISA-N	324.450	1.183	10	50	DDCA	
CCc1ccc2c(c1)/C(=C1/SC(=S)N(N)C1=O)C(=O)N2	1159328	DBJFSECMFKSSQV-KTKRTIGZSA-N	305.384	1.646	10	50	DDCA	
O=C1NC(=O)[C@@H]2[C@@H](c3ccccc3O)NN(Cc3ccccc3)[C@H]12	101802419	XWWDULAZVUSVEO-OAGGEKHMSA-N	323.352	1.095	10	50	DDCA	
COc1ccc(N2CCN3C(=O)C(Br)=CN[C@@H]32)cc1	642878114	FUOYMXPCDOFAAP-CYBMUJFWSA-N	324.178	1.467	10	50	DDCA	
NN1C(=O)/C(=C2/C(O)=Nc3ccc([N+](=O)[O-])cc32)SC1=S	4755272	IOICWINFWPIEBH-FPLPWBNLSA-N	322.327	1.642	10	50	DDCA	
COc1ccc2[nH]cc(C=C3C(=O)N(C)C(=O)N(C)C3=O)c2c1	5753368	OABWKJSIRPOALB-UHFFFAOYSA-N	313.313	1.610	10	50	DDCA	
COc1ccc(CN2CCN(CC(C)C)[C@@H](CCO)C2)c(O)c1	23372933	JNRFUUMNAQGEMJ-INIZCTEOSA-N	322.449	1.925	10	50	DDCA	
COc1ccc(N(CC(=O)O)CC(=O)N2CCCC[C@@H]2C)cc1	34926569	CGEPLTOKNZAYLF-ZDUSSCGKSA-N	320.389	1.987	10	50	DDCA	
CC(=O)NC1=NN(C(C)=O)[C@H](c2ccc(N(C)C)cc2)S1	64483	ZCAVBSUKJMQWIU-ZDUSSCGKSA-N	306.391	1.754	10	50	DDCA	
O=C1NC(=S)NC(=O)C1=CNc1ccc(Cl)c(Cl)c1	17174063	QFYSWSCKZALNJI-UHFFFAOYSA-N	316.169	1.820	10	50	DDCA	
O=C(C1CCN(Cc2ccccc2O)CC1)N1CCOCC1	4552922	HZTHXDWTGHGGJK-UHFFFAOYSA-N	304.390	1.463	10	50	DDCA	
Cn1cncc1CNCc1ccc(N2CCOCC2)c(F)c1	237936789	SCNYWPOSNQGCJH-UHFFFAOYSA-N	304.369	1.686	10	50	DDCA	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1ccccc1O	8645032	JXNWMSXYRCPRJJ-BENRWUELSA-N	323.308	1.971	10	50	DDCA	
COc1cc(/C=C2/SC(N3CCOCC3)=NC2=O)ccc1O	73692	KUIFSWAFSKZRSU-UKTHLTGXSA-N	320.370	1.703	10	50	DDCA	
CC(=O)N1CCN(C2=NC(=O)/C(=C/c3ccccc3)S2)CC1	133232	RESLHGOIJGHNHG-KAMYIIQDSA-N	315.398	1.821	10	50	DDCA	
CCN1C(=O)/C(=C2\SC(=S)N(N)C2=O)c2ccccc21	15016255	BXSVHWCNPZLUOU-KTKRTIGZSA-N	305.384	1.498	10	50	DDCA	
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cccc(OC)c1O	75212	KSUUYWXOWTWIFA-LBPRGKRZSA-N	306.318	1.592	10	50	DDCA	biogenic
OCc1ccnc(N2CCN(Cc3cccc(F)c3O)CC2)c1	65495176	IBFKZJLVGPQALO-UHFFFAOYSA-N	317.364	1.741	10	50	DDCA	
COc1ccc(N2CCN(C(=O)[C@@]3(C)CCNC3)CC2)cc1F	237267911	NOBAQEQHOWATHI-KRWDZBQOSA-N	321.396	1.483	10	50	DDCA	
CN(CCC(=O)O)C(=O)/C=C/c1ccc(N2CCOCC2)cc1	269081646	HDBHMKGBPJHROL-QPJJXVBHSA-N	318.373	1.470	10	50	DDCA	
O=C(O)CC[C@@H]1C[C@@H](C(=O)NCc2c(O)cccc2F)CO1	902852719	BQOMKGQWUPVOHS-NXEZZACHSA-N	311.309	1.417	10	50	DDCA	
CCOC(=O)c1c(C)[nH]c(C=C2C(=O)OC(C)(C)OC2=O)c1O	4989856	JBHAYBAJSPPHMG-UHFFFAOYSA-N	323.301	1.425	10	50	DDCA	
O=C1NC(=S)NC(=O)C1=CNc1cccc(C(F)(F)F)c1	6493879	UANDNCWPTXDTSG-UHFFFAOYSA-N	315.276	1.532	10	50	DDCA	
CCOc1ccccc1C=C1C(=O)N(C)C(=S)N(C)C1=O	451206	QJZKVMBJVQJBGU-UHFFFAOYSA-N	304.371	1.684	10	50	DDCA	
Cc1ccc(-n2cc(C=C3C(=O)NC(=O)NC3=O)cn2)cc1C	2970799	OHTIXAMSLUGRCN-UHFFFAOYSA-N	310.313	1.239	10	50	DDCA	
COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(N(C)C)cc1	195120	QYANTDMFDHXPNW-AWEZNQCLSA-N	303.362	1.896	10	50	DDCA	
CN1C(=O)C(=Cc2c[nH]nc2-c2ccccc2)C(=O)N(C)C1=O	4815857	HEDHWGZXABRCBV-UHFFFAOYSA-N	310.313	1.511	10	50	DDCA	
CN(C)c1ccc2c(c1)OCCN2C(=O)CO[C@@H]1CCOC1	170651914	ONJNRAJNDMBNRQ-CYBMUJFWSA-N	306.362	1.284	10	50	DDCA	
O=C(O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1	3869510	COVFEVWNJUOYRL-UHFFFAOYSA-N	322.225	1.132	10	50	DDCA	biogenic,in-vitro
COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(C)C	2901299	WVQAXPIWVLPQNS-UHFFFAOYSA-N	304.302	1.232	10	50	DDCA	
COc1cc(Br)cc(CN2CCN(C)CC2)c1O	19632732	FSYBQTRDRIPYDV-UHFFFAOYSA-N	315.211	1.911	10	50	DDCA	
O=C1NC(=O)C(=Cc2ccc(N3CCCC3)c(F)c2)C(=O)N1	2832478	MMBOVBBWVRELHV-UHFFFAOYSA-N	303.293	1.175	10	50	DDCA	
CN(Cc1ccc(N2CCCCC2)cc1)C(=O)[C@H]1C[C@@H](O)CN1	276616082	IFVGXUWOHKIYIT-IAGOWNOFSA-N	317.433	1.358	10	50	DDCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1CC[C@H](N)C1	237221660	YLVPOMLACWJXST-CVEARBPZSA-N	317.433	1.609	10	50	DDCA	
C=CC(=O)N(C)CC(=O)NCc1c(O)ccc2c1CCCC2	860243745	WJDGCLPZCHBDAL-UHFFFAOYSA-N	302.374	1.532	10	50	DDCA	
CC1=NN(C(N)=S)C(=O)[C@H]1/N=N/c1ccccc1C(=O)O	100506465	VUEAPVSWUNDMQX-SOLLPLKKSA-N	305.319	1.299	10	50	DDCA	
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1cccc(O)c1	100370943	DIYJJXUOVSEIRU-UVTDQMKNSA-N	323.308	1.971	10	50	DDCA	
COC(=O)C(=Cc1ccc(N2CCN(C)CC2)cc1)NC(C)=O	1857777804	DBYRDEZGKYEVSF-UHFFFAOYSA-N	317.389	1.088	10	50	DDCA	
O=C1N=C(N2CCOCC2)S/C1=C1\C(=O)Nc2ccccc21	36983	AJYFLMBCGVADEZ-QXMHVHEDSA-N	315.354	1.311	10	50	DDCA	
O=C1NC(=O)C(=Cc2ccc(OC3CCCC3)cc2)C(=O)N1	2834066	LAGNHLVONWLVDY-UHFFFAOYSA-N	300.314	1.757	10	50	DDCA	
COC(=O)C[C@H]1CN(Cc2ccc(N(C)C)c(C)c2)CCO1	328589703	RAZYWFHHSIKDFL-HNNXBMFYSA-N	306.406	1.825	10	50	DDCA	
COc1ccc(N(CC(=O)O)CC(=O)N2CCCCC2)cc1	34926553	JZNGZJHUEWOZDP-UHFFFAOYSA-N	306.362	1.599	10	50	DDCA	
Cc1cc2oc(=O)cc(C)c2c(O)c1CN1CCN(C)CC1	20412202	WGUZLTHKEOYMHQ-UHFFFAOYSA-N	302.374	1.863	10	50	DDCA	biogenic
Cc1ccc(-n2nc(C)c(C=C3C(=O)NC(=O)NC3=O)c2C)cc1	1163831	WYUSKMHODDLIIJ-UHFFFAOYSA-N	324.340	1.547	10	50	DDCA	
Cc1cccc2c1N(C)C(=O)/C2=C1\SC(=S)N(N)C1=O	33315517	OTVHZNYTJZWFCN-NTMALXAHSA-N	305.384	1.417	10	50	DDCA	
COC(=O)CCCOCCOCCOCCOCCN=[N+]=[N-]	1772574329	PZVGELSZWFBVCY-UHFFFAOYSA-N	319.358	1.316	10	50	DDCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1CC[C@@H](N)C1	237221630	YLVPOMLACWJXST-HZPDHXFCSA-N	317.433	1.609	10	50	DDCA	
COc1ccc(N2CC3(C2)CN(c2n[nH]c(=N)s2)C3)cc1	2356151754	XSXPXCKXRQYMPC-UHFFFAOYSA-N	303.391	1.286	10	50	DDCA	
CCS(=O)(=O)NC[C@H](C)NCc1ccc2c(c1)CCCO2	534661394	GREVHQSMUMROLD-LBPRGKRZSA-N	312.435	1.429	10	50	DDCA	
O=C1N=C(N2CCOCC2)S/C1=C\c1ccc2c(c1)OCO2	116918	DERHOHWGFSIAAT-JYRVWZFOSA-N	318.354	1.718	10	50	DDCA	
COc1ccc(/C=C/C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1	311651	SNWSLOFPOOSCPR-SNAWJCMRSA-N	300.314	1.685	10	50	DDCA	
CCCCN1C(=O)NC(=O)/C(=C/c2cnc(SC)nc2)C1=O	4754479	DVFAGZCTJYWKDA-POHAHGRESA-N	320.374	1.460	10	50	DDCA	
C[C@H](C(=O)O)N(C)C(=O)/C=C/c1ccc(N2CCOCC2)cc1	269080439	GBUZAIAIVVSEJL-OQHXTRMZSA-N	318.373	1.468	10	50	DDCA	
CN1CCN(c2ccc(CNC(=O)c3ccno3)cc2)CC1	130998	OMRXBNSVRJWWAZ-UHFFFAOYSA-N	300.362	1.356	10	50	DDCA	
CCc1cc(=O)oc2c(CN3CCN(C)CC3)c(O)ccc12	20410942	MORAZUGDTJBJOE-UHFFFAOYSA-N	302.374	1.808	10	50	DDCA	biogenic
CO[C@@H]1O[C@@H]2CO[C@](C)(c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1N=[N+]=[N-]	252430841	NUVHFJVIWQKKGF-YRKSKIDTSA-N	321.333	1.686	10	50	DDCA	
COc1ccc(N2CCN(C(=O)[C@H]3CCNC3)CC2)cc1F	237268528	OJJINISGJFYXBQ-LBPRGKRZSA-N	307.369	1.092	10	50	DDCA	
NC[C@@H]1CCCN1C(=O)/C=C/c1ccc(N2CCOCC2)cc1	237961872	ACYRSRKVJSIBPV-JZLODUJNSA-N	315.417	1.486	10	50	DDCA	
COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1OC(C)C	573788	AIQRVKXAJWQXFK-UHFFFAOYSA-N	320.370	1.397	10	50	DDCA	
CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1nnn[nH]1	100501393	YUTHPEZRLPCWGF-POHAHGRESA-N	303.713	1.572	10	50	DDCA	
CC(C)[C@H](N)C(=O)NCc1ccc(N2CCC(O)CC2)c(F)c1	236768214	IOPKIPCRYULITF-INIZCTEOSA-N	323.412	1.386	10	50	DDCA	
COc1cccc(C2N3CC4(C)CN2CC(C)(C3)C4=O)c1O	19323004	GPGODMAVPKUMFQ-UHFFFAOYSA-N	302.374	1.626	10	50	DDCA	biogenic
CCOC(=O)c1cnc(NCc2cc(O)ccc2O)nc1C	952992996	UKCNSWNTGORVRH-UHFFFAOYSA-N	303.318	1.985	10	50	DDCA	
COc1ccc(O)c(CN2CCN(CC(C)C)[C@@H](CCO)C2)c1	20450247	SRKXTAYLMIHLET-INIZCTEOSA-N	322.449	1.925	10	50	DDCA	
COC(=O)/C=C\c1ccc(N2CC[C@@H]2C(=O)OC)c([N+](=O)[O-])c1	1875272848	BKJOEPPCANBDEW-TXNVCOODSA-N	320.301	1.533	10	50	DDCA	
CC[C@@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCC3)C(=O)O	124992	GFSKEUPEPKKENX-CYBMUJFWSA-N	317.341	1.940	10	50	DDCA	
O=C1NC(=O)C(=CNc2ccccc2Br)C(=O)N1	3080280	FAUCEAYGAGWXDK-UHFFFAOYSA-N	310.107	1.111	10	50	DDCA	
O=C1NC(=O)[C@H]2[C@@H]1N(Cc1ccccc1)N[C@H]2c1ccccc1O	100784949	XWWDULAZVUSVEO-PMPSAXMXSA-N	323.352	1.095	10	50	DDCA	
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc2c(c1)OCO2	37628	WXBIQDUBLSNKEE-WDZFZDKYSA-N	301.298	1.718	10	50	DDCA	
COC(=O)C1=C(C)Nc2nnnn2[C@@H]1c1ccc(N(C)C)cc1	190132	VYMAIECOXDKHFW-CYBMUJFWSA-N	314.349	1.201	10	50	DDCA	
Cc1cc(Cl)ccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	6404274	PRGGACHEOBJRGI-UHFFFAOYSA-N	307.737	1.995	10	50	DDCA	
Cc1noc([C@@H]2CN(Cc3c(C)cccc3O)CCN2C)n1	585140409	DHJQPCSGMYMWKR-AWEZNQCLSA-N	302.378	1.881	10	50	DDCA	
CN(C)c1ccc(/C=C2\SC(=O)N(CC(=O)O)C2=O)cc1	12558778	KVXQWMJSDDXKAV-XFFZJAGNSA-N	306.343	1.874	10	50	DDCA	
O=C1c2ccccc2C(=O)c2c1ccc(S(=O)(=O)O)c2O	4016088	OAJSTIHCWHYVKO-UHFFFAOYSA-N	304.279	1.414	10	50	DDCA	
Cc1cc(C)c([C@@H](C)NCCNC(=O)c2ccn[nH]2)c(O)c1	252485965	HGEFQRKSGCXHNC-GFCCVEGCSA-N	302.378	1.813	10	50	DDCA	
C[C@@H]1CCCN(S(=O)(=O)Nc2ccc(O)c([N+](=O)[O-])c2)C1	133733562	LYPNRVOUPPDRSV-SECBINFHSA-N	315.351	1.689	10	50	DDCA	
COc1ccc(N2CCN(C(=O)c3coc(C)n3)CC2)cc1	22538348	HYNKOBCALVQVPW-UHFFFAOYSA-N	301.346	1.954	10	50	DDCA	
Cc1ccc(F)c(O)c1CN1CCC[C@H](S(C)(=O)=O)C1	952995100	CSTZWIGSYRBYLW-NSHDSACASA-N	301.383	1.849	10	50	DDCA	
O[C@H]1CCOC[C@@H]1NC1CCN(c2ccc3c(c2)OCO3)CC1	1565528402	QQVOTTNHKQRMGP-GJZGRUSLSA-N	320.389	1.124	10	50	DDCA	
CCN1CCN(Cc2c(O)ccc3c(C)cc(=O)oc23)CC1	19791717	YGWOCONBCWJGKZ-UHFFFAOYSA-N	302.374	1.945	10	50	DDCA	biogenic
CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1	407293	IIDUJWIVMGALOG-UHFFFAOYSA-N	306.270	1.999	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](N=[N+]=[N-])[C@@H]1O	256075648	RNDFEGLTMSTFOF-NKTODWNOSA-N	307.306	1.512	10	50	DDCA	
CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(O)cc1O	818028338	HIXVFYPYITUHCM-UHFFFAOYSA-N	310.350	1.629	10	50	DDCA	
Cc1cc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)c(C)[nH]1	13425443	MMOMOGHIDNKYMM-NTUHNPAUSA-N	313.313	1.887	10	50	DDCA	
Cc1ccc(Cl)cc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	6815045	ZYRBCSZKYVJERF-UHFFFAOYSA-N	307.737	1.995	10	50	DDCA	
Cc1cc(N(C)C)ccc1C[C@@H](C)NC(=O)[C@H]1CCCC(=O)N1	840554014	BWOATUKYDSXOBF-CZUORRHYSA-N	317.433	1.777	10	50	DDCA	
O=C1NC(=O)C(=CN2CCC(Cc3ccccc3)CC2)C(=O)N1	3267870	YMVBNDCVMNXFGE-UHFFFAOYSA-N	313.357	1.191	10	50	DDCA	
CC(C)(C)OC(=O)NCCOCCOCCOCCN=[N+]=[N-]	79016568	QTZDUJVZYGUSQJ-UHFFFAOYSA-N	318.374	1.871	10	50	DDCA	in-vitro
C[C@@H](CS(C)(=O)=O)NCc1ccc(Br)cc1O	691440225	OHAZYUSUTFFDTH-QMMMGPOBSA-N	322.224	1.677	10	50	DDCA	
Cc1ccc(N2NC(=O)/C(=C/c3ccc(O)c(O)c3)C2=O)cc1	4471496	XDCQKMGRYASMFB-JYRVWZFOSA-N	310.309	1.868	10	50	DDCA	
Cc1nonc1CNC1CCN(c2ccc3c(c2)OCO3)CC1	952973727	RQQXWNREFOTQQJ-UHFFFAOYSA-N	316.361	1.865	10	50	DDCA	
CC(C)(C)N1C(=O)NC(=O)/C(=C/c2ccc([N+](=O)[O-])s2)C1=O	22215559	IIQYJSUPWQNWSP-VURMDHGXSA-N	323.330	1.917	10	50	DDCA	
COc1ccc(N2CC3(C2)CN(c2ncnc4[nH]cnc24)C3)cc1	2356144475	ZKGYEDRWHOACAJ-UHFFFAOYSA-N	322.372	1.688	10	50	DDCA	
Cc1ccccc1-n1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cn1	1152548	AEFZAENAXLBECJ-UHFFFAOYSA-N	324.340	1.615	10	50	DDCA	
COCCNC(=S)N1CCN(c2ccc(OC)cc2)CC1	2775155	ZCYGMCLZLZGNBP-UHFFFAOYSA-N	309.435	1.338	10	50	DDCA	
Cc1c(C)c2ccc(O)c(CN3CCN(C)CC3)c2oc1=O	20411191	TXUYOJWVBZUXFX-UHFFFAOYSA-N	302.374	1.863	10	50	DDCA	biogenic
COC(=O)c1sccc1NC=C1C(=O)NN=C1C(F)(F)F	1857777781	XNGLNPXDSRXINB-UHFFFAOYSA-N	319.264	1.879	10	50	DDCA	
Cc1ccc(F)c(O)c1CN1CCN([C@H]2CCC[C@H]2O)CC1	2325854044	LQWZHXCQZQMINR-JKSUJKDBSA-N	308.397	1.871	10	50	DDCA	
CN1C(=O)C(=Cc2ccc(N3CCCCC3)o2)C(=O)N(C)C1=O	2971773	UIMNOVDAEFBFRG-UHFFFAOYSA-N	317.345	1.704	10	50	DDCA	
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(OC)c1O	618886	GKVZZEVIBNCNHG-GFCCVEGCSA-N	322.386	1.757	10	50	DDCA	
Cc1cccc(-n2c3c([nH][n+]2=O)C(=O)c2ccccc2C3=O)c1	334157916	GDXMRRRAYBMLGG-UHFFFAOYSA-O	306.301	1.804	10	50	DDCA	
Cc1ccc(F)c(O)c1CN1CCN([C@@H]2CCC[C@H]2O)CC1	2325854043	LQWZHXCQZQMINR-HZPDHXFCSA-N	308.397	1.871	10	50	DDCA	
Oc1ccc(-c2ncccn2)cc1CNCCN1CCOCC1	20917985	LMYVZWYFFNTCLL-UHFFFAOYSA-N	314.389	1.271	10	50	DDCA	
COCC(=O)N1CCCN(Cc2cccc(OC)c2O)CC1	65493024	OPWUXZYJEIXMFU-UHFFFAOYSA-N	308.378	1.082	10	50	DDCA	
O=C(NCC[S@](=O)Cc1ccccc1)c1cccc(O)c1O	187081593	YGSCSPFVGJPAKH-QFIPXVFZSA-N	319.382	1.777	10	50	DDCA	
COc1ccc(Cl)cc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	6974167	LLTXHPOKDXBANZ-UHFFFAOYSA-N	323.736	1.695	10	50	DDCA	
COC(=O)CC1=NN(c2ccc(OC)cc2)C(=O)/C1=C\N(C)C	85389169	YJTWNVWNMDVKOD-RAXLEYEMSA-N	317.345	1.406	10	50	DDCA	
O=S(=O)(c1cc(Cl)cc(Cl)c1O)N1CCOCC1	4539373	WMVFDTAZPZKBKK-UHFFFAOYSA-N	312.174	1.720	10	50	DDCA	
COc1cccc(CN2CCN(c3ncccn3)CC2)c1O	19635093	LMDYJCFMEHGJHG-UHFFFAOYSA-N	300.362	1.513	10	50	DDCA	
CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1O	105173	AGPYGZLOVBTJID-UHFFFAOYSA-N	320.370	1.390	10	50	DDCA	
CC1(C)CC(=O)C(C2(O)C(=O)c3ccccc3C2=O)C(=O)C1	100312974	XAXPKPCIXYIRIU-UHFFFAOYSA-N	300.310	1.371	10	50	DDCA	
CCN(CC)c1ccc(NC=C2C(=O)NC(=S)NC2=O)cc1	18189059	LQVOFWGTTTZIOC-UHFFFAOYSA-N	318.402	1.360	10	50	DDCA	
COC(=O)C[C@@H]1CN(Cc2ccc(N(C)C)c(C)c2)CCO1	328589704	RAZYWFHHSIKDFL-OAHLLOKOSA-N	306.406	1.825	10	50	DDCA	
Cc1cc(=O)c(O)c([C@H](CC(N)=O)c2ccc(O)c(O)c2)o1	217770014	DOAMZTCXHQEGIO-SECBINFHSA-N	305.286	1.072	10	50	DDCA	biogenic
COc1cccc(/C=C2\SC(N3CCOCC3)=NC2=O)c1O	12436448	LAIKYDPRNRWNIO-XFXZXTDPSA-N	320.370	1.703	10	50	DDCA	
O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/N1CCCC1	101323074	KZLYDOMNNNOSNR-MDZDMXLPSA-N	319.361	1.553	10	50	DDCA	
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1N1CCCC1	226975802	RZMURGLKDKVASG-TUAOUCFPSA-N	320.353	1.111	10	50	DDCA	
CC(=O)c1cc(O)ccc1NS(=O)(=O)C[C@H]1CCCCO1	408514095	VIZNXEYQBHFRPM-GFCCVEGCSA-N	313.375	1.906	10	50	DDCA	
CCN1C(=O)C(=CNCc2cccs2)C(=O)N(CC)C1=S	6343560	HGWKUODHQDHAMV-UHFFFAOYSA-N	323.443	1.717	10	50	DDCA	
COC(=O)/C(=C\c1ccc(N2CCN(C)CC2)cc1)NC(C)=O	169620369	DBYRDEZGKYEVSF-FOWTUZBSSA-N	317.389	1.088	10	50	DDCA	
CCN(Cc1nc(COC)no1)Cc1c(O)cccc1OC	55271085	ORNLUSVRUPLLCG-UHFFFAOYSA-N	307.350	1.952	10	50	DDCA	
COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OC(C)C	438515	LVFKTOXSDATBIT-UHFFFAOYSA-N	320.370	1.397	10	50	DDCA	
COc1ccc(N2CCN(C[C@H](O)COC(C)(C)C)CC2)cc1	3311789	NBLXASPLJXIZSO-INIZCTEOSA-N	322.449	1.993	10	50	DDCA	
Cn1cncc1CNCc1ccc(N2CCC(O)CC2)c(F)c1	237936556	UKXMHJZATBWKJV-UHFFFAOYSA-N	318.396	1.810	10	50	DDCA	
COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc[nH]3)C2=O)c1	4833397	XJNICTAUXNECBD-JYRVWZFOSA-N	311.297	1.690	10	50	DDCA	
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12	4098600	SOEDEYVDCDYMMH-UHFFFAOYSA-N	302.238	1.988	10	50	DDCA	biogenic,in-vivo
Cc1cc(=O)oc2c(CN3CCC[C@H]3C(=O)O)c(O)ccc12	4023343	LGJPYVYHVUZGPT-LBPRGKRZSA-N	303.314	1.856	10	50	DDCA	biogenic
CN1C(=O)C(=Cc2ccc(OCCCF)cc2)C(=O)N(C)C1=O	4050253	JCUIZVBJHHYHKZ-UHFFFAOYSA-N	320.320	1.859	10	50	DDCA	
CCNC(=O)[C@@H]1C[C@@H](N)CN1Cc1cc(C(C)(C)C)ccc1O	67695591	KYMUBCGDUIZUAP-CABCVRRESA-N	319.449	1.727	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2C(=O)[C@@H]1N=[N+]=[N-]	230083419	IBENCMCAEHXXCP-GPXIKIIXSA-N	305.290	1.720	10	50	DDCA	
CCOc1cc(C=C2C(=O)NC(=S)N(CC)C2=O)ccc1O	1857666691	FHYIEUYMLYJVPP-UHFFFAOYSA-N	320.370	1.438	10	50	DDCA	
Cc1c(C(=O)N2CC[C@H](CO)[C@@H](O)C2)n(C)c2c(C)cccc12	1857716606	DPDCYMFKCOXALM-HIFRSBDPSA-N	316.401	1.610	10	50	DDCA	
COc1ccc(/C=C2\SC(N3CCN(C)CC3)=NC2=O)cc1	19771032	RLENGPISDPPDMP-KAMYIIQDSA-N	317.414	1.913	10	50	DDCA	
Cc1ncc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)o1	1875271120	ZXKWSEXCESUFJO-UHFFFAOYSA-N	314.389	1.665	10	50	DDCA	
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12	5784821	ZVOLCUVKHLEPEV-UHFFFAOYSA-N	318.237	1.694	10	50	DDCA	biogenic,in-vitro
CO[C@@H]1O[C@@H]2CO[C@](C)(c3ccccc3)O[C@@H]2[C@@H](N=[N+]=[N-])[C@@H]1O	230021853	UFVOCBCYCHHEQG-DBWOOVFOSA-N	321.333	1.686	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@](C)(c3ccccc3)O[C@@H]2[C@H](N=[N+]=[N-])[C@@H]1O	245256854	UFVOCBCYCHHEQG-YRKSKIDTSA-N	321.333	1.686	10	50	DDCA	
C[C@H](CNC(=O)c1ccsc1N)NC(=O)c1ccsc1N	17066489	NJROTVATGBJDCK-SSDOTTSWSA-N	324.431	1.522	10	50	DDCA	
CC[C@H](CS(=O)(=O)Nc1ccc(O)c([N+](=O)[O-])c1)OC	817356405	KUMAJOPMOQBJRF-SECBINFHSA-N	304.324	1.467	10	50	DDCA	
COc1ccc(O)c(CN2CCN(CC(C)C)[C@H](CCO)C2)c1	104353338	SRKXTAYLMIHLET-MRXNPFEDSA-N	322.449	1.925	10	50	DDCA	
CN1CCN(C2=NC(=O)/C(=C\c3ccccc3O)S2)CC1	22298653	WFSOLMQHWKVKCU-JLHYYAGUSA-N	303.387	1.610	10	50	DDCA	
COc1ccc(N2CCCN(C(=O)[C@@H]3CC[C@H](N)C3)CC2)cc1	370763238	HJNNXDQULNBTPS-CABCVRRESA-N	317.433	1.861	10	50	DDCA	
COC(=O)CN1C(=O)/C(=C\c2cccc(O)c2)SC1=S	4871429	OQTOXCRHCRZCDN-UXBLZVDNSA-N	309.368	1.766	10	50	DDCA	
COC(=O)[C@H]1Cc2n[nH]cc2N(Cc2cc(F)ccc2O)C1	1775994063	RHQQHVUVVBGULX-JTQLQIEISA-N	305.309	1.606	10	50	DDCA	
CC1=NN(c2ccccc2)C(=O)/C1=C\N[C@@H]1CCS(=O)(=O)C1	16213624	COOZQDHEIZYUIS-OJLMPMFISA-N	319.386	1.070	10	50	DDCA	
CCN1C(=O)NC(=O)/C(=C/NCc2ccccc2Cl)C1=O	6007244	QGKDPBOAZGXMQL-NTMALXAHSA-N	307.737	1.412	10	50	DDCA	
CC(C)(NC(=O)C(F)(F)F)C(=O)NCc1cccc(O)c1O	1334858766	SDQAUWJCDFBMPE-UHFFFAOYSA-N	320.267	1.171	10	50	DDCA	
COC(=O)/C=C/c1ccc(N2CC(N(C)OC)C2)c([N+](=O)[O-])c1	1612979273	UKQWOWLYKGZBCJ-FNORWQNLSA-N	321.333	1.463	10	50	DDCA	
CCN1C(=O)/C(=C\c2ccc(OC)cc2OC)C(=O)NC1=S	4577061	IZAPNPCAHRZIEM-XFFZJAGNSA-N	320.370	1.350	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2C(=O)[C@H]1N=[N+]=[N-]	257346459	IBENCMCAEHXXCP-OMRXRXQOSA-N	305.290	1.720	10	50	DDCA	
COc1ccc(N2CCN(C(=O)CCCC(=O)O)CC2)cc1	2457434	AMEYDRMWMZIEQA-UHFFFAOYSA-N	306.362	1.599	10	50	DDCA	
CC1(C)OC(=O)C(=CNC(=O)c2c(F)cccc2F)C(=O)O1	13555639	QVRHZZLUHVTLJB-UHFFFAOYSA-N	311.240	1.415	10	50	DDCA	
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)[C@@H]1CCC[C@H]1N	237221538	FALMSPQWPARCOV-IAGOWNOFSA-N	317.433	1.609	10	50	DDCA	
COc1ccc(/C=C2\SC(=S)N(CCC(N)=O)C2=O)cc1	16692935	ASJDYFRNZCVOGU-FLIBITNWSA-N	322.411	1.772	10	50	DDCA	
CN(C)C(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)OC(C)(C)C	136293545	AIEXHSPEYFHEJN-NSHDSACASA-N	324.377	1.622	10	50	DDCA	
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1N=[N+]=[N-]	19799043	WCSBCLMCXJSBOJ-ZSOGLFGHSA-N	307.306	1.512	10	50	DDCA	
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1N1CCCC1	226975795	RZMURGLKDKVASG-UTUOFQBUSA-N	320.353	1.111	10	50	DDCA	
CCOc1cccc([C@H]2NC(=O)NC(C)=C2C(=O)OC)c1O	458396	QBZRLBPLFBSDOK-GFCCVEGCSA-N	306.318	1.592	10	50	DDCA	
CC[C@H](C)N/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O	19595325	OGAKDKXSGLVRCZ-KWJWQAOWSA-N	301.346	1.537	10	50	DDCA	
CN1C(=O)NC(=O)/C(=C/N[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C1=O	169293456	GJEOSPDOTNOWGL-AJDVJIHDSA-N	305.378	1.383	10	50	DDCA	
COc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1OC	2837437	PGJKDOSNILMNAS-UHFFFAOYSA-N	304.302	1.138	10	50	DDCA	
CNC(=O)[C@@H](NC(=O)Cc1ccc(O)c(O)c1)c1ccccc1	1875305464	SBICAPYTWFVMAV-INIZCTEOSA-N	314.341	1.244	10	50	DDCA	
CCCOc1ccc([N+](=O)[O-])cc1/C=C1/C(=O)NC(=O)N=C1O	3003399	JSPWNFANFLCMBX-UHFFFAOYSA-N	319.273	1.973	10	50	DDCA	
CN1C(=O)/C(=C\c2ccccc2OCC(N)=O)SC1=S	4833326	RPHOWHQWJDKTNZ-UXBLZVDNSA-N	308.384	1.382	10	50	DDCA	
CCCCOc1ccccc1C=C1C(=O)NC(=S)NC1=O	2899558	OFNIJFLRHLMHAS-UHFFFAOYSA-N	304.371	1.780	10	50	DDCA	
COc1ccc(N2CCC(N[C@@H]3CCS(=O)(=O)C3)CC2)cc1	161301791	PHECDUSGWHNKIB-CQSZACIVSA-N	324.446	1.441	10	50	DDCA	
C[C@@H](C(=O)O)N(C)C(=O)/C=C/c1ccc(N2CCOCC2)cc1	269080434	GBUZAIAIVVSEJL-LJLILKBBSA-N	318.373	1.468	10	50	DDCA	
COc1ccc(N2CCN(c3nc(C)c(C)c(=O)[nH]3)CC2)cc1	13151254	SBBBMWVVMKFPLQ-UHFFFAOYSA-N	314.389	1.722	10	50	DDCA	
CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1	2996564	AIMJUAHUJJJEAW-UHFFFAOYSA-N	318.285	1.218	10	50	DDCA	
N[C@@H]1CCCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1	158462071	CIKUQNINRFRSJQ-CDVVCGDMSA-N	315.417	1.486	10	50	DDCA	
O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(O)cc1	15837779	DKUIVNPQFJRYJZ-NTEUORMPSA-N	324.292	1.764	10	50	DDCA	
NC(=O)CCN1C(=O)/C(=C\c2ccc(F)cc2)SC1=S	2451150	UVAVPISEOFRPJN-JXMROGBWSA-N	310.375	1.902	10	50	DDCA	
CC(=O)NN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)SC1=S	4738276	RYXXUHRTUNLIED-UXBLZVDNSA-N	323.355	1.847	10	50	DDCA	
CN(C)c1ccc(/C=C2/NC(=O)NC2=O)cc1Br	73024	OINUEIDMSWTDLK-RMKNXTFCSA-N	310.151	1.695	10	50	DDCA	
CN(C)c1ccc2c(c1)OCCN2C(=O)CO[C@H]1CCOC1	170651915	ONJNRAJNDMBNRQ-ZDUSSCGKSA-N	306.362	1.284	10	50	DDCA	
CN(C)c1ncc2c(n1)CCN(Cc1cc(F)ccc1O)C2	1615585422	FKHQKSBPFAPNKN-UHFFFAOYSA-N	302.353	1.946	10	50	DDCA	
CC1([C@@H]2CN(C(=O)/C=C/c3ccc(O)c(O)c3)CCO2)N=N1	1775994168	WUFMIOGYFRKTFK-LQPUYASZSA-N	303.318	1.520	10	50	DDCA	
CCOc1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C	4907232	CCSPCQOSAWERGS-UHFFFAOYSA-N	302.330	1.828	10	50	DDCA	
O=C(NCC[S@@](=O)Cc1ccccc1)c1cccc(O)c1O	187081611	YGSCSPFVGJPAKH-JOCHJYFZSA-N	319.382	1.777	10	50	DDCA	
CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OCC	5576333	SDXDWRYLTKRQIZ-UHFFFAOYSA-N	320.370	1.398	10	50	DDCA	
CC1([C@H]2CN(C(=O)/C=C/c3ccc(O)c(O)c3)CCO2)N=N1	1775994169	WUFMIOGYFRKTFK-MASHWEEQSA-N	303.318	1.520	10	50	DDCA	
COC(=O)CN1C(=O)/C(=C\c2ccc(O)cc2)SC1=S	5010203	YWBCNWKMYRDWRT-UXBLZVDNSA-N	309.368	1.766	10	50	DDCA	
CN(C)c1ccc(/C=C2\C(=O)NC(=O)N=C2O)cc1[N+](=O)[O-]	3880366	INCCZBKYRPVEAS-UHFFFAOYSA-N	304.262	1.251	10	50	DDCA	
CO[C@@H]1O[C@@H]2CO[C@](C)(c3ccccc3)O[C@@H]2[C@H](N=[N+]=[N-])[C@H]1O	245256853	UFVOCBCYCHHEQG-LACSLYJWSA-N	321.333	1.686	10	50	DDCA	
CCOc1ccc(C=C2C(=O)NC(=S)NC2=O)c(OCC)c1	70696	SZGMGIOQBSNUBP-UHFFFAOYSA-N	320.370	1.398	10	50	DDCA	
COc1cccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1	966895	MISPUNSRUZDIMK-UXBLZVDNSA-N	309.368	1.981	10	50	DDCA	
CCOC(=O)C(=Cc1ccc2c(c1)C(=O)CC2=O)C(=O)OCC	100522017	OLUHDQZHVMTMCF-UHFFFAOYSA-N	316.309	1.965	10	50	DDCA	
CN1C(=O)C(=Cc2cn(C)c3ccccc23)C(=O)N(C)C1=S	450870	VDXKNIDQEOUSRY-UHFFFAOYSA-N	313.382	1.777	10	50	DDCA	
N[C@@]1(C(=O)NCc2c(O)ccc3c2CCCC3)CC[C@@H](O)C1	1616041313	OMJCRZPGUPPDFK-PXAZEXFGSA-N	304.390	1.130	10	50	DDCA	
COc1cccc(CN2CCN(C(C)C)[C@H](CCO)C2)c1O	104384947	CKPNLTHTIYCIHN-OAHLLOKOSA-N	308.422	1.678	10	50	DDCA	
COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)cc1	494027	CBBOMGLQZQJTMC-UKTHLTGXSA-N	312.281	1.955	10	50	DDCA	
COc1ccc(-n2cccc2C=C2C(=O)NC(=O)NC2=O)cc1	2971015	XOHVNYFISKFUTH-UHFFFAOYSA-N	311.297	1.235	10	50	DDCA	
CO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1N=[N+]=[N-]	19799041	WCSBCLMCXJSBOJ-GMDXDWKASA-N	307.306	1.512	10	50	DDCA	
Cc1ccc(F)c(O)c1CN1CCN([C@@H]2CCC[C@@H]2O)CC1	2325854041	LQWZHXCQZQMINR-CVEARBPZSA-N	308.397	1.871	10	50	DDCA	
CC[C@H](NCc1c(O)ccc2c3c(c(=O)oc12)CCC3)C(=O)O	124990	GFSKEUPEPKKENX-ZDUSSCGKSA-N	317.341	1.940	10	50	DDCA	
O=C1NC(=O)C(=Cc2cccn2-c2ccc(Cl)cc2)C(=O)N1	2982956	JHDLIWQYKULDBZ-UHFFFAOYSA-N	315.716	1.880	10	50	DDCA	
Cc1cc(C)c([C@H](C)NCCNC(=O)c2ccn[nH]2)c(O)c1	252485966	HGEFQRKSGCXHNC-LBPRGKRZSA-N	302.378	1.813	10	50	DDCA	
O=[N+]([O-])c1cc(NS(=O)(=O)C[C@H]2CCCCO2)ccc1O	274759630	GPJPXBMLXVLIGC-SNVBAGLBSA-N	316.335	1.611	10	50	DDCA	
C[C@H]1C[C@H](C)CN(C(=O)CN2CCOc3cc(CN)ccc32)C1	2325774137	DWZGHENIBAZFMK-KBPBESRZSA-N	317.433	1.849	10	50	DDCA	
CCOc1cccc(C=C2C(=O)NC(=S)NC2=O)c1OC	457855	ZCZXMQVDTXIHSQ-UHFFFAOYSA-N	306.343	1.008	10	50	DDCA	
Cc1ccc(C)n1-c1ccc(CC(=O)NS(C)(=O)=O)cc1	1875390751	GHLKTMQBQAOCTC-UHFFFAOYSA-N	306.387	1.712	10	50	DDCA	
CC1=NN(C(N)=S)C(=O)[C@@H]1/N=N/c1ccccc1C(=O)O	100506458	VUEAPVSWUNDMQX-ASLCJXLESA-N	305.319	1.299	10	50	DDCA	
CN1C(=O)C(=Cc2cccn2-c2nccs2)C(=O)N(C)C1=O	1390348	PXWZJODHUZHYQC-UHFFFAOYSA-N	316.342	1.368	10	50	DDCA	
CCOC(=O)[C@@]1(C2(O)C(=O)c3ccccc3C2=O)CCCC1=O	301380	ADUJFQIHXMFIBW-MRXNPFEDSA-N	316.309	1.099	10	50	DDCA	
CCCCN1C(=O)NC(=O)C(=Cc2nc3ccccc3[nH]2)C1=O	2049286341	FSBIAFNIUYKHLU-UHFFFAOYSA-N	312.329	1.825	10	50	DDCA	
O=C1NC(=S)N(Cc2ccco2)C(=O)/C1=C\c1ccc[nH]1	100980797	HPVRXHHDJADRCU-XFFZJAGNSA-N	301.327	1.435	10	50	DDCA	
O=C(NCc1ccc(N2CCCC2)cc1)[C@H](O)C1CCOCC1	735877499	MSEQSVZPFYDVQT-QGZVFWFLSA-N	318.417	1.691	10	50	DDCA	
CCN1C(=O)/C(=C/N[C@@H]2CCC[C@@H](C)[C@H]2C)C(=O)N=C1S	245329039	XBVBDIQWIYUKSX-YCGJGHHVSA-N	309.435	1.959	10	50	DDCA	
COc1ccc(N2CCN(C(=O)[C@H]3CCC[C@@H]3N)CC2)cc1F	237268397	HKTMKMQAUCONBQ-ZFWWWQNUSA-N	321.396	1.610	10	50	DDCA	
CCn1cc(OCc2nnnn2-c2ccc(OC)cc2)cn1	225710289	HBLQCIVHLJHHLJ-UHFFFAOYSA-N	300.322	1.466	10	50	DDCA	
Cc1cc(C[C@@H]2CN(C(=O)Cc3ccc(N)cc3)C[C@@H]2O)on1	1704298272	GFPFVZRWMRTIIE-CJNGLKHVSA-N	315.373	1.170	10	50	DDCA	
O=C1NN(c2ccccc2)C(=O)/C1=C1/C(=O)Nc2ccccc21	19809283	NGWCKWGDSAJDOH-BUHFOSPRSA-N	305.293	1.470	10	50	DDCA	
N[C@@]1(C(=O)NCc2c(O)ccc3c2CCCC3)CC[C@H](O)C1	1616041317	OMJCRZPGUPPDFK-SJCJKPOMSA-N	304.390	1.130	10	50	DDCA	
Cn1cccc1/C=C1/C(=O)NC(=O)N(Cc2ccccc2)C1=O	507082	NDLGXFLRQWAXEY-UVTDQMKNSA-N	309.325	1.687	10	50	DDCA	
Cc1ccc(N2C(=O)NC(=O)/C(=C/c3cccn3C)C2=O)cc1	5043684	IWZPQCYLCNLDED-UVTDQMKNSA-N	309.325	2.000	10	50	DDCA	
CCS(=O)(=O)NC[C@@H](C)NCc1ccc2c(c1)CCCO2	534661393	GREVHQSMUMROLD-GFCCVEGCSA-N	312.435	1.429	10	50	DDCA	
CCOc1ccc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(OCC)c1	122080	AJEKEBXVKHWYPN-WQLSENKSSA-N	318.329	1.576	10	50	DDCA	
O=Cc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1	966791	DRCKRODNWJYUCB-BJMVGYQFSA-N	307.352	1.785	10	50	DDCA	
O=C(NCc1cccc(O)c1O)[C@H]1CCCN1c1cnccn1	2325781153	QIMSQTOELKIZHC-GFCCVEGCSA-N	314.345	1.173	10	50	DDCA	
[N-]=[N+]=N[C@@H]1CN[C@H](C(=O)NCCc2ccc3c(c2)OCO3)C1	299786694	ORYYKTXKTOFDFP-QWRGUYRKSA-N	303.322	1.115	10	50	DDCA	
CN(Cc1ccccc1O)C(=O)[C@@H]1COCCN1C1CCCC1	170610344	WFCNXBGOWYAXBT-INIZCTEOSA-N	318.417	1.994	10	50	DDCA	
CC(C)(C)N1C(=O)NC(=O)C(=Cc2ccc([N+](=O)[O-])s2)C1=O	1857666673	IIQYJSUPWQNWSP-UHFFFAOYSA-N	323.330	1.917	10	50	DDCA	
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	13520048	ARSRJFRKVXALTF-UHFFFAOYSA-N	302.238	1.988	10	50	DDCA	endogenous,in-man
CN(CC(=O)O)C(=O)/C=C/c1ccc(N2CCOCC2)cc1	153126648	WZMAPVWWVNIBEX-QPJJXVBHSA-N	304.346	1.079	10	50	DDCA	
CN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O	509559	WVTFEOGJVFJZQM-UHFFFAOYSA-N	324.292	1.863	10	50	DDCA	
CN(C)CCOCCNCc1ccc(Br)cc1O	691489019	POMOHSSVALPTMA-UHFFFAOYSA-N	317.227	1.823	10	50	DDCA	
CC(=O)N1CCN(Cc2cc(-c3ncccn3)ccc2O)CC1	14984385	WFUXPDUDJHLOQC-UHFFFAOYSA-N	312.373	1.513	10	50	DDCA	
COc1ccc(/C=C2/C(=O)NC(=O)N(C(C)(C)C)C2=O)cc1	22205558	GGXJBJMYNXXFPF-XFXZXTDPSA-N	302.330	1.956	10	50	DDCA	
COc1ccc(CN2CCC3(CC2)COCCO3)c(O)c1OC	896034313	SLSOQTCGHIEVNM-UHFFFAOYSA-N	323.389	1.791	10	50	DDCA	
COC(=O)CCN1C(=O)/C(=C\c2ccncc2)SC1=S	4954512	YSJANDYHCSMXCU-CSKARUKUSA-N	308.384	1.846	10	50	DDCA	
CN1C(=O)C(=CN[C@H]2C[C@H]3CC[C@@]2(C)C3(C)C)C(=O)N(C)C1=O	229893309	LSUJECYWAUCMSF-YOIRWDDOSA-N	319.405	1.725	10	50	DDCA	
Cc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(C)n1C1CC1	3004016	WEIYJZFTELLJON-UHFFFAOYSA-N	301.346	1.874	10	50	DDCA	
N[C@H]1CCN(C(=O)/C=C/c2ccc(N3CCOCC3)cc2)C1	237841473	SVYXHSWUIAHTCM-VFQAQYNWSA-N	301.390	1.096	10	50	DDCA	
CCOc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1OCC	2897911	RCPPVPMFGLLWMO-UHFFFAOYSA-N	304.302	1.233	10	50	DDCA	
Cc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c(C)n1C	1152111	GQRHHXCRTRVVTA-BJMVGYQFSA-N	310.400	1.928	10	50	DDCA	
CCN1C(=O)C(=Cc2ccc(OC)cc2OC)C(=O)NC1=S	1857666683	IZAPNPCAHRZIEM-UHFFFAOYSA-N	320.370	1.350	10	50	DDCA	
CN1CCN(c2ccc(CNC(=O)c3cnco3)cc2)CC1	881852550	VKBQOVQLASKHAM-UHFFFAOYSA-N	300.362	1.356	10	50	DDCA	
OC[C@]1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1	14681317	QRTYTQTVJQUCEP-INIZCTEOSA-N	304.298	1.129	10	50	DDCA	biogenic,in-vitro