smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCS1=C2C(=O)CC(C)(C)CC2=Nc2ccccc21	31872304	WDWTYZXDZOTJJA-UHFFFAOYSA-N	273.401	3.982	10	1	CHCF	
CN1CC(c2ccccc2)=Cc2c1ccc(N)c2N=N	138741924	VZQKWRKRDCBNCA-UHFFFAOYSA-N	264.332	3.922	10	1	CHCF	
COc1ccc(N2C(=O)C(C)(C)[C@@H]2c2ccccc2O)cc1	169324220	XMTJKAJEMNFZSX-INIZCTEOSA-N	297.354	3.515	10	1	CHCF	
O=NCc1ccc(-c2ccc(O)cc2)c(Cl)c1O	169720388	CIYDFCOZUPKHFA-UHFFFAOYSA-N	263.680	3.685	10	1	CHCF	
COc1ccc2nc(CCCCCCN=[N+]=[N-])[nH]c2c1	587260624	WSGQHDPNKGCZBD-UHFFFAOYSA-N	273.340	3.985	10	1	CHCF	
Cc1cc(C)c(O)c([C@H]2NCCc3c2sc(C)c3C)c1	963022664	KEUXPGVYAZGFFI-OAHLLOKOSA-N	287.428	3.922	10	1	CHCF	
Cc1ccc2nc(Sc3ncc([N+](=O)[O-])s3)oc2c1	40972251	RDGMHMPRZWGZKS-UHFFFAOYSA-N	293.329	3.652	10	1	CHCF	
Nc1c(Cl)ncnc1/N=N/Cc1ccc2ccccc2n1	169691730	NVRMSVDYDJZLET-XUTLUUPISA-N	298.737	3.544	10	1	CHCF	
Cc1cnc(NCc2ccccc2O)c2ccccc12	621430160	AUUREYWLKWNTGC-UHFFFAOYSA-N	264.328	3.861	10	1	CHCF	
Cc1occc1C(=O)/N=N\c1c(O)n(C)c2ccccc12	6682103	FIYQCOXDCCHYJO-MSUUIHNZSA-N	283.287	3.709	10	1	CHCF	
Oc1ccc(C/N=N/c2ccc(C(F)(F)F)cn2)cc1O	169689648	WIDJUYYYIPMJCP-VHEBQXMUSA-N	297.236	3.796	10	1	CHCF	
O=C(O)c1ccc2c3c1[C@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@@H]21	4597552	ZEDIDHRZHFKNMT-DGAVXFQQSA-N	293.366	3.538	10	1	CHCF	
O=C(/N=N/c1ccc([N+](=O)[O-])cc1)c1ccccc1	111328251	KKTWASUIKQEBCN-CCEZHUSRSA-N	255.233	3.519	10	1	CHCF	
C[C@@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O	31622969	XQZVQQZZOVBNLU-LSIMKLPESA-N	286.371	3.523	10	1	CHCF	endogenous,world
c1ccc2c(/N=N/C3=C4CCCN4CCC3)nncc2c1	40915749	JFWIKLDJHSDSDP-CZIZESTLSA-N	279.347	3.815	10	1	CHCF	
Cc1nc2c(c3c1C(=O)c1ccccc1C3=O)CCC[C@@H]2C	169306905	FTRPCQUOUNCHNJ-JTQLQIEISA-N	291.350	3.605	10	1	CHCF	
Cc1ccc(-c2n[nH]c(/N=N\c3ccc(O)cc3)n2)cc1	102720681	ZFISAADNUJLVHY-ZPHPHTNESA-N	279.303	3.901	10	1	CHCF	
OCCCCCNc1c2ccccc2nc2ccccc12	5822676	LPHXZDIAAFATRN-UHFFFAOYSA-N	280.371	3.963	10	1	CHCF	
Cc1c(-c2ccccc2)nnc2c1C(=O)c1ccccc1-2	27214056	QNADDYICQIFASQ-UHFFFAOYSA-N	272.307	3.663	10	1	CHCF	
Cc1cc(NC(=O)Nc2ccc(N)cc2)c2ccccc2n1	66112854	JTRRMZHCJGZKMZ-UHFFFAOYSA-N	292.342	3.769	10	1	CHCF	
CC(=O)Nc1ccc(/N=N\c2ccc(O)cc2)cc1	102905777	DXKBMLFQENYTOP-MSUUIHNZSA-N	255.277	3.766	10	1	CHCF	
CN1C=C2Sc3cc(N)ccc3N=C2c2ccccc21	377826566	IKLSDDJELCJJIE-UHFFFAOYSA-N	279.368	3.787	10	1	CHCF	
CN(/N=N\c1ccc([N+](=O)[O-])cc1)c1ccccc1	101159790	ALCSAJMCUCMDLJ-PFONDFGASA-N	256.265	3.730	10	1	CHCF	
Oc1ccc(CN2CCC3(CCCCC3)CC2)c(O)c1	92968997	MGJWXJZCYLYZRT-UHFFFAOYSA-N	275.392	3.644	10	1	CHCF	
CN1C=C2Sc3c(O)cccc3N=C2c2ccccc21	1857537659	RBQMHFDSXOYPLT-UHFFFAOYSA-N	280.352	3.910	10	1	CHCF	
[N-]=[N+]=NC[C@H](Cc1ccccc1)NC(=O)Nc1ccccc1	95807866	XEUXMNMOUJMICY-HNNXBMFYSA-N	295.346	3.730	10	1	CHCF	
CC(C)(C)Nc1c(-c2ccccn2)nc2ccccn12	34022144	SQAKXGCTMJBJCF-UHFFFAOYSA-N	266.348	3.607	10	1	CHCF	
Nc1[nH]c(/N=N\C(=O)c2ccccc2)c2ccccc12	102705366	WOPXSEWDZBMLNN-HNENSFHCSA-N	264.288	3.674	10	1	CHCF	
CC[C@H](c1ccc(-c2ccc(O)c(O)c2)cc1)n1ccnc1	43022941	AJXMMNNBZYGUFM-MRXNPFEDSA-N	294.354	3.961	10	1	CHCF	in-vivo
Oc1ccc(C/N=N/c2cccc3cccnc23)c(O)c1	169688438	IPGOYZRLHXEHNT-VHEBQXMUSA-N	279.299	3.930	10	1	CHCF	
Cc1nc2cccc3c2c(c1Cc1ccc(O)c(O)c1)CC3	587215395	HEYFJZDVMVPOAD-UHFFFAOYSA-N	291.350	3.644	10	1	CHCF	
Oc1ccc([C@@H]2C[C@H](c3ccccc3O)N=N2)cc1	169722636	QFHXTJUGSNDMNU-UONOGXRCSA-N	254.289	3.736	10	1	CHCF	
CCCN(CCC)C[C@H]1CCCc2c1ccc(O)c2O	29208964	KPPAYGWQFXJRHH-CYBMUJFWSA-N	277.408	3.640	10	1	CHCF	
O=C(C(=O)c1coc2ccccc12)c1c[nH]c2ccccc12	587280696	SJBFNBUHNQAEGX-UHFFFAOYSA-N	289.290	3.980	10	1	CHCF	
Nc1[nH]c(N=NC(=O)c2ccc(F)cc2)c2ccccc12	253915730	LRSAISUAOUMFMW-UHFFFAOYSA-N	282.278	3.813	10	1	CHCF	
[N-]=[N+]=NC[C@@H](Cc1ccccc1)NC(=O)Nc1ccccc1	95809596	XEUXMNMOUJMICY-OAHLLOKOSA-N	295.346	3.730	10	1	CHCF	
CC1=NN(c2ccccc2)C(=O)[C@@H]1N=Nc1ccccc1C	263591808	OUJUIWKZTHFKTI-MRXNPFEDSA-N	292.342	3.870	10	3	CHCF	
Cc1ccc(C)n1-c1cccc(-c2cccc(C(=O)O)n2)c1	587938629	ZXQHJNCHXFKCTO-UHFFFAOYSA-N	292.338	3.854	10	1	CHCF	
Cc1occc1C(=O)/N=N/c1c(O)n(C)c2ccccc12	101758810	FIYQCOXDCCHYJO-WUKNDPDISA-N	283.287	3.709	10	1	CHCF	
CC(C)[C@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccc(O)c(O)c1	27313723	VIZHCCFSGRDXCX-GHJWDPDVSA-N	292.375	3.715	10	1	CHCF	
[N-]=[N+]=NC(COc1ccccc1)COc1ccccc1	2178320086	GIWACPVBZXESIC-UHFFFAOYSA-N	269.304	3.823	10	1	CHCF	
CCCN(CCCN=[N+]=[N-])[C@@H]1CCc2c(O)cccc2C1	28010400	OERWWXJIAUFTKI-CQSZACIVSA-N	288.395	3.662	10	1	CHCF	
Oc1ccc(-c2ccc(-c3ccc(O)cc3)c(O)c2O)cc1	299851863	KXYNPZFFCYALRR-UHFFFAOYSA-N	294.306	3.843	10	1	CHCF	
CCCCCc1cc(O)cc(O)c1[C@@H]1CCCCN1	2356284018	KQXIINHGEFVRLD-AWEZNQCLSA-N	263.381	3.645	10	1	CHCF	
CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N\c1ccccc1	102732551	XCKGFJPFEHHHQA-DVEDPGPFSA-N	278.315	3.562	10	1	CHCF	
O=C(/N=N/c1c(O)[nH]c2ccccc12)c1ccccc1O	103941414	FSSFZQBAHGKEQZ-ISLYRVAYSA-N	281.271	3.503	10	1	CHCF	
Cn1c(O)c(/N=N\C(=O)c2ccccc2O)c2ccccc21	102484620	OSXHKFVQWBRTLX-ZCXUNETKSA-N	295.298	3.514	10	1	CHCF	
[N-]=[N+]=NC[C@@H](O)COc1ccc(Oc2ccccc2)cc1	27312666	RTRKZYDPPSKMTQ-GFCCVEGCSA-N	285.303	3.529	10	1	CHCF	
O=c1c(-c2ccc(Cl)cc2)coc2cc(O)c(O)cc12	79604827	ASDCXCXXKULRPU-UHFFFAOYSA-N	288.686	3.525	10	1	CHCF	
COc1cccc2c(O)c(CNC3CCCCC3)ccc12	45226461	AYOCTYCQKSYZGJ-UHFFFAOYSA-N	285.387	3.976	10	1	CHCF	
C/N=N/c1nc2ccccc2nc1Cc1ccccc1	169727586	RPSGDSADDGOZIA-LVZFUZTISA-N	262.316	3.934	10	1	CHCF	
Oc1ccc(-c2ccc(Br)s2)cc1O	142485960	FXWVJCUSEROQIC-UHFFFAOYSA-N	271.135	3.589	10	1	CHCF	
Oc1ccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)cc1O	261187564	XXTWQFQUWCLMNH-UHFFFAOYSA-N	295.125	3.948	10	1	CHCF	
CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N\c1ccc(C)cc1	102813883	MZPVWOCTNZRDJS-NXDJFEHLSA-N	292.342	3.870	10	1	CHCF	
CCc1cc(C)c2c(c1O)[C@H](N)[C@@H](c1ccccc1)C2	26167490	BPBIBLKDFIYIHY-NVXWUHKLSA-N	267.372	3.603	10	1	CHCF	
COCc1cc(O)c(O)c([C@@]2(C)CCCC2(C)C)c1	15273689	WBWSSBOUYGDHAI-MRXNPFEDSA-N	264.365	3.712	10	1	CHCF	
COc1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1	4019194	OBTPMTAGDXEDIG-UHFFFAOYSA-N	277.707	3.790	10	3	CHCF	
Cc1cc2c(O)c(O)cc(C)c2c2c1CC[C@@H](C)C2	2356674730	SBKZSFKINYBDQT-SECBINFHSA-N	256.345	3.993	10	1	CHCF	
CC(C)=CCC/C(C)=C/COC(=O)c1ccc(O)c(O)c1	27310265	OVDDPLULMGGUFM-UKTHLTGXSA-N	290.359	3.947	10	1	CHCF	biogenic,in-vitro
Cc1ccc(C(F)(F)F)n1-c1ccccc1C(=O)O	219902982	WFAWVISSGQMNBF-UHFFFAOYSA-N	269.222	3.503	10	1	CHCF	
CN(C)CCc1cc(O)c(O)c2c1ccc1ccccc12	96910326	KDGLPBJRODNQHP-UHFFFAOYSA-N	281.355	3.508	10	1	CHCF	
Cc1cc(/N=N/c2ccccc2C(=O)O)ccc1O	6522023	SBSCJWJICRGLIV-FOCLMDBBSA-N	256.261	3.814	10	1	CHCF	in-vivo
Cc1nn(-c2ccccc2)c(N)c1N=Nc1cccnc1	299813342	XYRDIWDOQWEVRC-UHFFFAOYSA-N	278.319	3.573	10	1	CHCF	
Nc1sccc1C(=O)c1ccc2ccccc2c1	27299158	ZVMSCFDWUOVLPN-UHFFFAOYSA-N	253.326	3.715	10	1	CHCF	
CC(=O)OCC(=O)Nc1ccc(/N=N\c2ccccc2)cc1	102603403	KKOWKUPKJJPEDO-HNENSFHCSA-N	297.314	3.604	10	1	CHCF	
CCOC(=O)c1ccc(/N=N/C=C/N2CCCCC2)cc1	40828228	PMUPNHCJBJXUFM-UQOBALEFSA-N	287.363	3.904	10	1	CHCF	
CCOC(=O)[C@H](CCCc1ccc(N)cc1)c1ccccc1	71317558	GXLSSZCVIFGBNG-GOSISDBHSA-N	297.398	3.938	10	1	CHCF	
C/N=N/Nc1ccc2ncnc(NCc3ccccc3)c2c1	13527538	FQLRRCCCCZDFGX-UHFFFAOYSA-N	292.346	3.651	10	1	CHCF	
Oc1ccccc1[C@@H]1C[C@@H](c2ccccc2O)N=N1	169722631	AWDZBOFWGFGOFY-STQMWFEESA-N	254.289	3.736	10	1	CHCF	
Cc1ccc(N=Nc2c(N)n(-c3ccccc3)[nH]c2=N)cc1	8613394	LQUJINAWYUSZNG-UHFFFAOYSA-N	292.346	3.591	10	1	CHCF	
O=C(O[C@@H]1CC[C@H]2CCCC[C@@H]2C1)c1ccc(O)c(O)c1	27311071	DWTAGHYCIDBCFV-YRGRVCCFSA-N	290.359	3.614	10	1	CHCF	
Oc1ccc([C@H]2C[C@H](c3ccccc3O)N=N2)cc1	169722637	QFHXTJUGSNDMNU-ZIAGYGMSSA-N	254.289	3.736	10	1	CHCF	
CC1=NN(C(=O)c2ccc(C)cc2)[C@H](c2ccccc2O)C1	71341893	CONJYSVEBRCORZ-INIZCTEOSA-N	294.354	3.664	10	1	CHCF	
CN1N=C(c2ccc(O)cc2)C[C@H]1c1ccccc1Cl	96921821	QQZCOFHXAFUDRL-INIZCTEOSA-N	286.762	3.827	10	1	CHCF	
C[C@H]1[C@H](C)Cc2cc(O)c(O)cc2[C@H]1c1ccc(O)cc1	95911480	KVQNZHBGJXIMPI-LIBAHTEVSA-N	284.355	3.764	10	1	CHCF	biogenic,in-vitro
CCCCCc1cc(O)c([C@@H]2CCCCN2)c(O)c1	2356318340	HKFLMSDHVXTJDG-ZDUSSCGKSA-N	263.381	3.645	10	1	CHCF	
COC(=O)/C(=C/c1ccc(Cl)cc1Cl)CN=[N+]=[N-]	95562051	XNOWWQNLDMNTQN-XBXARRHUSA-N	286.118	3.860	10	1	CHCF	
CN(C)c1ccc(C=C2C=C(c3ccccc3)OC2=O)cc1	1857622119	DANSIMLWHXMFNU-UHFFFAOYSA-N	291.350	3.734	10	1	CHCF	
[N-]=[N+]=NCCCCCCc1nc2cccc(O)c2[nH]1	587259642	GMPCFRQRBJMUMI-UHFFFAOYSA-N	259.313	3.682	10	1	CHCF	
CN(C)c1ccc(-c2nc3cc(O)ccc3s2)cc1	1857599770	UOFLJPBEEUNGHC-UHFFFAOYSA-N	270.357	3.735	10	1	CHCF	
CC(C)(C)[C@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@H]12	49112608	XHHXQMOUIXCSIU-XUJVJEKNSA-N	271.360	3.885	10	1	CHCF	
O=C1OCc2cc(O)c(O)c3c(-c4ccccc4)ccc1c23	1857774611	MKSQIJZNEBIYIE-UHFFFAOYSA-N	292.290	3.588	10	1	CHCF	
Cc1nnc2c(c1-c1ccccc1)C(=O)c1ccccc1-2	13743540	ZWYFEEDBYWQYKD-UHFFFAOYSA-N	272.307	3.663	10	1	CHCF	
CO[C@@H]1O[C@]2(OC)C[C@@H]3CCC[C@H](C)[C@]3(C)CC2=C1C	2356567450	ULLGAWINVRQDPA-BAZWHKJHSA-N	280.408	3.885	10	1	CHCF	
CN1N=C(c2ccc(O)cc2)C[C@@H]1c1ccc(Cl)cc1	96921826	NOCNSQXLPHAYGB-MRXNPFEDSA-N	286.762	3.827	10	1	CHCF	
Cc1cccc2c(NCCc3ccc(O)c(O)c3)ccnc12	169302576	RBRIINGDKNZXJT-UHFFFAOYSA-N	294.354	3.609	10	1	CHCF	
CCOC(=O)c1ccc(/N=N/C=C/N2CCCC2)cc1	40424006	HSKBXRVYUJHJER-ZKOVZKHUSA-N	273.336	3.514	10	1	CHCF	
COc1c(O)c(O)cc2c1OC(C)(C)c1ccc(C)cc1-2	14822421	OENHKPIJNUYYOD-UHFFFAOYSA-N	286.327	3.709	10	1	CHCF	biogenic,in-vitro
[N-]=[N+]=N[C@@H](CO)COc1ccc(Oc2ccccc2)cc1	58582915	ZITJPCAXRNKMGV-LBPRGKRZSA-N	285.303	3.529	10	1	CHCF	
CN1CCc2cccc3c2[C@H](C1)CN3c1ccc(F)cc1	28013874	SVMZEPNYJCPPQZ-CQSZACIVSA-N	282.362	3.549	10	1	CHCF	
c1ccc(C/N=N/c2nccc(-c3cccnc3)n2)cc1	169690795	UOSGEJKWTFVECY-XUTLUUPISA-N	275.315	3.823	10	1	CHCF	
COc1ccc(O)c(O)c1Cc1ccc2ccccc2c1	26167677	RZXDIACCYNZRSE-UHFFFAOYSA-N	280.323	3.850	10	1	CHCF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2	1616400	BHNLKUFYZZLCHE-UHFFFAOYSA-N	266.296	3.513	10	1	CHCF	
Cc1c(C)c2ccc(NCc3ccccc3O)cc2oc1=O	299869872	VNSDMWAFZUOXBD-UHFFFAOYSA-N	295.338	3.728	10	1	CHCF	
Cc1c(CCN)c2cc(F)ccc2n1Cc1ccccc1	1857537950	YJHLVWIAJMFXTN-UHFFFAOYSA-N	282.362	3.638	10	1	CHCF	
[N-]=[N+]=NCCC[C@@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587512575	YUAVDDIVLNQTPP-GFCCVEGCSA-N	285.347	3.990	10	1	CHCF	
CC1=NN(C(=O)c2ccc(C)cc2)[C@@H](c2ccccc2O)C1	71341894	CONJYSVEBRCORZ-MRXNPFEDSA-N	294.354	3.664	10	1	CHCF	
Nc1ccc(OCCOc2ccc(-n3cccc3)cc2)cc1	473135344	HPMLGKRZBYWLEP-UHFFFAOYSA-N	294.354	3.517	10	1	CHCF	
Cn1c(O)c(/N=N/C(=O)c2ccccc2O)c2ccccc21	13940300	OSXHKFVQWBRTLX-ISLYRVAYSA-N	295.298	3.514	10	1	CHCF	
COc1cc([C@H]2C[C@H](c3ccccc3O)N=N2)ccc1O	169686760	KHERWPKMPPANRP-CHWSQXEVSA-N	284.315	3.745	10	1	CHCF	
Oc1ccc(-c2ccc(Cc3ccncc3)cc2)cc1O	53313071	KOYRCBKCALKGKO-UHFFFAOYSA-N	277.323	3.751	10	1	CHCF	in-vivo
CC(C)c1ccc([C@@H]2C(=O)C(=O)c3ccccc3C2=O)cc1	100300007	IHVXUYOLLRSABE-INIZCTEOSA-N	292.334	3.542	10	1	CHCF	
Oc1cccc(-c2ccc3c(O)c(O)ccc3c2)c1	53295872	ZJWQDOAFUMXSBW-UHFFFAOYSA-N	252.269	3.624	10	1	CHCF	
Cc1cc(=O)oc2cc(OCCCCN=[N+]=[N-])ccc12	169311507	ZPIJGLKAXTVWPF-UHFFFAOYSA-N	273.292	3.571	10	1	CHCF	
Cc1ccc(/N=N/N(C)[C@H](C)[C@H](O)Cc2ccccc2)cc1	5822956	VVNKOIGMSSUKMZ-NBPFVEHJSA-N	297.402	3.918	10	1	CHCF	
COc1ccc(OC)c(/N=N/c2ccc(O)cc2O)c1	95562206	UYPYULYCVXPIPY-FOCLMDBBSA-N	274.276	3.530	10	1	CHCF	
O=C(/N=N/c1ccc([N+](=O)[O-])cc1)Nc1ccccc1	38979207	BEZPIYOZEUKNBD-FOCLMDBBSA-N	270.248	3.911	10	1	CHCF	
COc1ccc(N=Nc2cc(OC)c(N)cc2OC)cc1	254011976	KMJBPEQRGGCBKU-UHFFFAOYSA-N	287.319	3.710	10	3	CHCF	
COc1cccc2nc(CCCCCCN=[N+]=[N-])[nH]c12	587259377	DKMIHIQFICHJPB-UHFFFAOYSA-N	273.340	3.985	10	1	CHCF	
CC[C@@H](C)N(CCc1ccc(O)c(O)c1)[C@H](C)CC	169323507	PFOAXCKGZHYTEU-CHWSQXEVSA-N	265.397	3.539	10	1	CHCF	
O=C1Nc2c(Cl)c3ccccc3c3c(O)c(O)cc1c23	45371558	DVFDPTMMVVWTRF-UHFFFAOYSA-N	285.686	3.623	10	1	CHCF	
CON(C)Cc1c(O)ccc2oc(Cc3ccccc3)cc12	103262322	OHZVQVYDLFAHIB-UHFFFAOYSA-N	297.354	3.722	10	1	CHCF	
COc1cccc(-c2[nH][nH]c(=O)c2/N=N/c2ccccc2)c1	169723224	XWXNQYNFYPTNSW-HTXNQAPBSA-N	294.314	3.794	10	1	CHCF	
Oc1ccccc1[C@@H]1C[C@H](c2ccccc2O)N=N1	169722632	AWDZBOFWGFGOFY-BETUJISGSA-N	254.289	3.736	10	1	CHCF	
CC[C@H](C)N(CCc1ccc(O)c(O)c1)[C@@H](C)CC	169323506	PFOAXCKGZHYTEU-STQMWFEESA-N	265.397	3.539	10	1	CHCF	
Cc1cncc2nc(CCCCCCN=[N+]=[N-])[nH]c12	587259941	JLYUAZDEBQEJIK-UHFFFAOYSA-N	258.329	3.680	10	1	CHCF	
CC1=C(C)[C@H](c2ccc(O)c(O)c2)O[C@H]1c1ccc(O)cc1	35465537	ZTJWYVRZTROWEN-QZTJIDSGSA-N	298.338	3.952	10	1	CHCF	biogenic,in-vitro
Cc1nc2c(c3c1C(=O)c1ccccc1C3=O)CCC[C@H]2C	169306906	FTRPCQUOUNCHNJ-SNVBAGLBSA-N	291.350	3.605	10	1	CHCF	
Cc1nc2ccccc2nc1/N=N/Cc1cccc(O)c1	169720882	UNHBHZSLCDGCMS-LVZFUZTISA-N	278.315	3.928	10	1	CHCF	
COc1ccc(/C=C/c2ccc(N(C)C)cc2)cc1OC	40913573	VTJLSSPEZXUILX-AATRIKPKSA-N	283.371	3.940	10	1	CHCF	
COc1ccc(/C=C2\C=C(c3ccc(C)cc3)NC2=O)cc1	299838734	QXIRRPVQXYHRIQ-LFIBNONCSA-N	291.350	3.558	10	1	CHCF	
CCCCC[C@H](C)OC(=O)/C=C\c1ccc(O)c(O)c1	208978872	NCSRSZJMEGATGP-CUZBXDDWSA-N	278.348	3.623	10	1	CHCF	
CC1=CCc2c1cc1c(c2C)C(=O)c2ccccc2C1=O	14715621	LPEWMUGQLRGDCB-UHFFFAOYSA-N	274.319	3.730	10	1	CHCF	biogenic,in-vitro
Oc1ccc(CC[C@@H](O)CC/C=C/c2ccccc2)cc1O	15112769	OELWYQGRQUQQPD-AUNFYEFLSA-N	298.382	3.885	10	1	CHCF	endogenous,in-man
Cc1ccc(Nc2scc(O)c2C(=O)O)cc1C	169730427	XRZJRRZFNNIBGH-UHFFFAOYSA-N	263.318	3.512	10	1	CHCF	
Cc1cc(=O)[nH]c(/N=N/C(CC(C)C)CC(C)C)n1	169689677	RHDBXYVDDATVGE-ISLYRVAYSA-N	264.373	3.623	10	1	CHCF	
Cc1c(O)c(O)cc2c1CC=C1C(C)(C)C(=O)CC[C@]12C	27189748	GQSWECLHTRNGMA-SFHVURJKSA-N	286.371	3.536	10	1	CHCF	
C[C@@H](/N=N/c1c(F)c(F)nc(F)c1F)c1ccncc1	169690369	TWJITWAXCNJYIL-GERIFHDVSA-N	284.216	3.878	10	1	CHCF	
COc1ccc([C@@H](C)/N=N/c2nccnc2Cl)cc1	169694039	XPPUFHNNWXKCEH-KWMNCDDFSA-N	276.727	3.984	10	1	CHCF	
Nc1[nH]c(/N=N/C(=O)c2ccc(F)cc2)c2ccccc12	8693014	LRSAISUAOUMFMW-FMQUCBEESA-N	282.278	3.813	10	1	CHCF	
CCOc1cc(-n2c(C)ccc2C)c(Cl)cc1C(=O)O	587939604	DDVLVHDDSVHIDI-UHFFFAOYSA-N	293.750	3.844	10	1	CHCF	
CCCN(CCC)[C@@H]1CCc2cc(O)c(O)c(Cl)c2C1	29388955	KJTICFOYDSADLT-GFCCVEGCSA-N	297.826	3.731	10	1	CHCF	
Oc1ccc2c(=S)cc(-c3cccnc3)oc2c1O	1772583235	XTUZIMLBVRILJB-UHFFFAOYSA-N	271.297	3.635	10	1	CHCF	
Oc1ccc2c(c1CNc1ccc(F)cc1F)CCCO2	28013778	JWLODPADMQGGLB-UHFFFAOYSA-N	291.297	3.608	10	1	CHCF	
COc1ccc(C/N=N/c2nccc(C(F)(F)F)n2)cc1	169720495	XZRWIQMEMNUOAT-CZIZESTLSA-N	296.252	3.788	10	1	CHCF	
CC(C)=CCCC(C)=CCOC(=O)c1ccc(O)c(O)c1	2356338169	OVDDPLULMGGUFM-UHFFFAOYSA-N	290.359	3.947	10	1	CHCF	
CCc1cc(C)c2c(c1O)[C@H](N)[C@H](c1ccccc1)C2	26167485	BPBIBLKDFIYIHY-DOTOQJQBSA-N	267.372	3.603	10	1	CHCF	
O=[N+]([O-])c1cc(C/N=N/c2ccccn2)ccc1Cl	169692379	IERPVYGIYXAEJS-FOCLMDBBSA-N	276.683	3.927	10	1	CHCF	
CCCN(CCC)C[C@H]1CCCc2cc(O)c(O)cc21	29211126	AEOLJEWXBSPTMU-CQSZACIVSA-N	277.408	3.640	10	1	CHCF	
CCCN1C(=O)/C(=C/c2ccc(CC)cc2)SC1=S	6593235	AGDMQRIABBELHP-RAXLEYEMSA-N	291.441	3.860	10	1	CHCF	
Cc1cc(C(=O)O)c(C)n1-c1cccc(C2CC2)c1F	1911575531	YOMSYLISCZDKGI-UHFFFAOYSA-N	273.307	3.809	10	1	CHCF	
CSc1ccc(C2C(=O)c3ccccc3C2=O)cc1	100775217	DUPNDGNGVHBLFT-UHFFFAOYSA-N	268.337	3.571	10	1	CHCF	
Oc1ccc(/C=C/C=C/c2nc3ccccc3o2)cc1O	27215746	QZTFAGHMIHZDCD-LZSLGQGWSA-N	279.295	3.966	10	1	CHCF	
COc1ccc(/C=C2\Oc3ccccc3C2=S)cc1	1772639169	NCXYSCFNDQIDFH-GDNBJRDFSA-N	268.337	3.847	10	1	CHCF	
COc1c(F)ccc(CNc2nccc3ccccc23)c1O	621430186	KQJOOVQZLPWPNR-UHFFFAOYSA-N	298.317	3.700	10	1	CHCF	
O=C(O)c1ccc(/N=N/Cc2ccc3nccnc3c2)cc1	169690469	SOOLENDQRODLQV-FMQUCBEESA-N	292.298	3.612	10	1	CHCF	
Nc1[nH]c(/N=N/C(=O)c2ccccc2)c2ccccc12	12504587	WOPXSEWDZBMLNN-VHEBQXMUSA-N	264.288	3.674	10	1	CHCF	
Cc1cc(-n2c(C)ccc2C)nn1Cc1ccccc1F	587945402	OCOUDHXUNWPPET-UHFFFAOYSA-N	283.350	3.786	10	1	CHCF	
COc1cc(-c2ccc3occc3c2)cc(O)c1O	14817740	URHYUEJCUXNAMD-UHFFFAOYSA-N	256.257	3.520	10	1	CHCF	
COc1c(C)c(-c2cc3ccccc3o2)cc(O)c1O	238760329	MADGELFPCWOSLS-UHFFFAOYSA-N	270.284	3.828	10	1	CHCF	
Oc1csc(/N=N/Cc2cccc(Cl)c2)n1	169723082	XMULJTRVHXFILL-WYMLVPIESA-N	253.714	3.786	10	1	CHCF	
CN1CCOC(O)=C1/N=N\c1cc(Cl)ccc1Cl	13686162	HRNGHKNLUYQGPB-PFONDFGASA-N	288.134	3.724	10	1	CHCF	
CCc1ccc(CC)n1-c1cccc(Br)c1N	587936504	JWMLTTXBLDUCRZ-UHFFFAOYSA-N	293.208	3.947	10	1	CHCF	
CCOC(=O)N=Nc1c(O)n(CC)c2ccccc12	253916641	XMJNJPFAAQXCLB-UHFFFAOYSA-N	261.281	3.607	10	1	CHCF	
CCSC1=N/C(=C\c2ccc(N(C)C)cc2)C(Cl)=N1	5596224	UHWJFLBSKIQYBM-XFXZXTDPSA-N	293.823	3.854	10	1	CHCF	
CCCCC[C@H](C)OC(=O)C=Cc1ccc(O)c(O)c1	2356465970	NCSRSZJMEGATGP-LBPRGKRZSA-N	278.348	3.623	10	1	CHCF	
O=c1[nH][nH]c(-c2ccccn2)c1/N=N/c1ccccc1Cl	169723208	UDKZIHYBZGVTFG-HTXNQAPBSA-N	299.721	3.834	10	1	CHCF	
COc1cc([C@@H]2C[C@H](c3ccccc3O)N=N2)ccc1O	169686759	KHERWPKMPPANRP-QWHCGFSZSA-N	284.315	3.745	10	1	CHCF	
COc1cc(/C=C/c2ccc(N(C)C)cc2)cc(OC)c1	34040245	ZUZKIIFEMDKRLO-AATRIKPKSA-N	283.371	3.940	10	1	CHCF	
Oc1cc2ccccc2cc1CNC1CCCCC1	45188904	XCJOORJRIYSZMU-UHFFFAOYSA-N	255.361	3.968	10	1	CHCF	
O=c1[nH][nH]c(-c2ccncc2)c1/N=N/c1ccccc1Cl	169723210	ZSDWXDNWBYVGSF-HTXNQAPBSA-N	299.721	3.834	10	1	CHCF	
O=C1c2ccccc2-c2nnc(/C=C/c3ccccc3)cc21	13743548	RLPGTPIQWSHMHZ-ZHACJKMWSA-N	284.318	3.858	10	1	CHCF	
Cc1ccc(O)c(C2=NN[C@@H](c3cccc(Cl)c3)C2)c1	6041482	ZERSIMSEHFTYKI-CQSZACIVSA-N	286.762	3.793	10	1	CHCF	
O=C(Cc1cccs1)/N=N\c1c(O)[nH]c2ccccc12	13126336	LPBAQRWWZPYXBP-MSUUIHNZSA-N	285.328	3.788	10	1	CHCF	
O=C(O)c1ccc(C/N=N/c2ccc(F)cc2F)cc1	169688508	WMXNLDNKAXQHNI-ISLYRVAYSA-N	276.242	3.947	10	1	CHCF	
CN(C)CC/C=C1/c2ccccc2CCc2cc(O)ccc21	33950853	ZKUFJLAUUTUSLH-ZBKNUEDVSA-N	293.410	3.874	10	1	CHCF	
[N-]=[N+]=N[C@@H]1C(=O)N(c2ccccc2)[C@@H]1/C=C/c1ccccc1	72175274	GQINPITUQLAORQ-OEPMCUGXSA-N	290.326	3.794	10	1	CHCF	
C1=C(N2CCNCC2)c2ccccc2Sc2ccccc21	5875253	MSUDXMIKDYSAOC-UHFFFAOYSA-N	294.423	3.555	10	1	CHCF	
Cc1ccc(/N=N/N(C)[C@@H](C)[C@@H](O)Cc2ccccc2)cc1	5822957	VVNKOIGMSSUKMZ-GXXMFGTJSA-N	297.402	3.918	10	1	CHCF	
Cc1c(Cl)c(C(C)(C)C)c(Cl)c(O)c1CN	29218757	KUROSPNZAVZBLK-UHFFFAOYSA-N	262.180	3.764	10	1	CHCF	
NC(=S)N=Nc1c(O)[nH]c2c(Cl)cc(Cl)cc12	299814182	GKSLZALVBZPVCW-UHFFFAOYSA-N	289.147	3.508	10	1	CHCF	
O=[N+]([O-])c1cccc(/N=N\C2=C3CCCN3CCC2)c1	40423225	MHZNEZLJJUVZII-NXVVXOECSA-N	272.308	3.780	10	1	CHCF	
[N-]=[N+]=NCCCCCCc1nc2ccc(CCO)cc2[nH]1	587260715	ZPKYGWAXBCJPBL-UHFFFAOYSA-N	287.367	3.511	10	1	CHCF	
Cc1ccc(C)n1-c1cccc(C2=NC(C)(C)CO2)c1	587936735	XLFMECRDAIFDQM-UHFFFAOYSA-N	268.360	3.650	10	1	CHCF	
CCOC(=O)[C@@H](CCCc1ccc(N)cc1)c1ccccc1	71317557	GXLSSZCVIFGBNG-SFHVURJKSA-N	297.398	3.938	10	1	CHCF	
CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccccc21	294899	MQVPADVOISVUJV-UHFFFAOYSA-N	279.363	3.847	10	3	CHCF	
CCCOc1ccc2c3c(onc13)-c1ccccc1C2=O	2500963	XIIMNWWVZLVPLH-UHFFFAOYSA-N	279.295	3.828	10	1	CHCF	
Oc1ccccc1CN=c1cc2cc(Cl)ccc2c[nH]1	621430552	YRJPFIVCXWZTOZ-UHFFFAOYSA-N	284.746	3.628	10	1	CHCF	
CN(C)Cc1ccc(CCCc2ccccc2)cc1O	473107197	HVQTZXHHCRZYBT-UHFFFAOYSA-N	269.388	3.629	10	1	CHCF	
CC1=C(C)[C@@H]2CC(=O)c3cc(O)c(O)cc3[C@@]2(C)CC1	13384394	OAGDPGIQCLITJR-SJCJKPOMSA-N	272.344	3.688	10	1	CHCF	
OC(/C=C/c1ccc(O)c(O)c1)=C/CCc1ccc(O)cc1	238789789	AUYBBTGQYXQIFK-RHQIYOJKSA-N	298.338	3.891	10	1	CHCF	
[N-]=[N+]=NCCCCCCc1nc2ccc([N+](=O)[O-])cc2[nH]1	587259971	LDKLLVVXKQNRNC-UHFFFAOYSA-N	288.311	3.884	10	1	CHCF	
CCOC(=O)[C@@H](CCc1ccc(N)cc1)c1ccccc1	71330212	YGGQJVKNEPLKQJ-KRWDZBQOSA-N	283.371	3.548	10	1	CHCF	
[N-]=[N+]=NCCCCCCc1nc2cccc(C(=O)O)c2[nH]1	587260234	NZIJPGHVTKABLN-UHFFFAOYSA-N	287.323	3.674	10	1	CHCF	
[N-]=[N+]=NCCCCCCc1nc2ccc(O)cc2[nH]1	587259221	AZFBGAAZTLXDKQ-UHFFFAOYSA-N	259.313	3.682	10	1	CHCF	
Cc1c(-c2ccc(N(C)C)cc2)[nH]c2c(C(=O)O)cccc12	587638816	VRCZJUVXYOFEQY-UHFFFAOYSA-N	294.354	3.908	10	1	CHCF	
Oc1ccccc1[C@H]1C[C@H](c2ccccc2O)N=N1	169722633	AWDZBOFWGFGOFY-CHWSQXEVSA-N	254.289	3.736	10	1	CHCF	
CCN1/C(=C\c2cccc[n+]2C)Sc2ccc(C)cc21	2480458	ZNWMUMQIBVZPGS-UHFFFAOYSA-N	283.420	3.750	10	1	CHCF	
O=C(Cc1cccs1)N=Nc1c(O)[nH]c2ccccc12	253978839	LPBAQRWWZPYXBP-UHFFFAOYSA-N	285.328	3.788	10	1	CHCF	
CC1(C)CCC[C@]2(C)c3ccccc3C(=O)C(=O)[C@H]12	1857632431	LZFUOSDYUGJADW-NVXWUHKLSA-N	256.345	3.536	10	1	CHCF	
C[C@H](/N=N/c1nc(C(=O)O)cs1)c1ccccc1	169689132	LAZUJBGQYWSSOT-WWHLIQMBSA-N	261.306	3.686	10	1	CHCF	
CC1(C)CCC[C@]2(C)c3c(cc(C=O)c(O)c3O)CC[C@H]12	14679105	ZDHBXAQEDHRPSI-ACJLOTCBSA-N	288.387	3.941	10	1	CHCF	
CN(C)CC/C=C1\c2ccccc2CCc2cccc(N)c21	27999980	RUDIKBDNLXFYKY-VCHYOVAHSA-N	292.426	3.751	10	1	CHCF	
Cc1occc1C(=O)N=Nc1c(O)n(C)c2ccccc12	253979192	FIYQCOXDCCHYJO-UHFFFAOYSA-N	283.287	3.709	10	1	CHCF	
CC(C)(C)c1cc(C(C)(C)C)c2c(c1O)[C@H](N)CC2	26167828	VTDDNCOIHVFETQ-CYBMUJFWSA-N	261.409	3.933	10	1	CHCF	
CC(=O)c1ccc(NCc2cc3c(cc2O)CCCO3)cc1	28007852	BNPAACFAXHIWET-UHFFFAOYSA-N	297.354	3.532	10	1	CHCF	
[N-]=[N+]=NCCCCCCc1nc2cc3c(cc2[nH]1)OCO3	587260646	XSJFVTZWCVIESH-UHFFFAOYSA-N	287.323	3.705	10	1	CHCF	
COc1ccc2c(c1)CN1CCCc3ccccc3[C@@H]1N2C	95573596	YXJMJZAPADMXJF-LJQANCHMSA-N	294.398	3.592	10	1	CHCF	
Cc1cc2[nH]c(CCCCCCN=[N+]=[N-])nc2c(C)n1	587259767	IGTFALKDRCECBK-UHFFFAOYSA-N	272.356	3.988	10	1	CHCF	
Oc1ccc(CC[C@H](O)CCC=Cc2ccccc2)cc1O	2356510129	OELWYQGRQUQQPD-QGZVFWFLSA-N	298.382	3.885	10	1	CHCF	
O=C(/N=N/c1nccc(C(F)(F)F)n1)Nc1ccccc1	103259008	KOFOXARYIXUJEN-FMQUCBEESA-N	295.224	3.811	10	1	CHCF	
O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2C1CC1	13652355	STAIUWUHIBGWFJ-UHFFFAOYSA-N	287.318	3.548	10	1	CHCF	
NC(=S)/N=N\c1c(O)[nH]c2c(Cl)cc(Cl)cc12	102911849	GKSLZALVBZPVCW-PFONDFGASA-N	289.147	3.508	10	1	CHCF	
COc1ccc(N(C)Cc2coc(-c3ccco3)n2)cc1	72185173	ZTMQWMKHOOCVNZ-UHFFFAOYSA-N	284.315	3.580	10	1	CHCF	
Cc1ccc2nc(CCCCCCN=[N+]=[N-])[nH]c2n1	587260586	VCKWVQUOJSFAGO-UHFFFAOYSA-N	258.329	3.680	10	1	CHCF	
O=C1c2ccccc2C(=O)c2c1sc1ccccc21	38978686	CUTZBTJWPSSPQP-UHFFFAOYSA-N	264.305	3.677	10	1	CHCF	
C[C@@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@@H]3[C@H]1CCC2=O	44020714	XQZVQQZZOVBNLU-AZGFTEDZSA-N	286.371	3.523	10	1	CHCF	endogenous,world
CN1C=C2Sc3ncccc3N=C2c2ccccc21	377825223	UUVBYGYBTQGNBD-UHFFFAOYSA-N	265.341	3.599	10	1	CHCF	
Cc1nc2ccccc2nc1/N=N/Cc1ccccc1O	169720883	TXTRLHVSCZDZGA-LVZFUZTISA-N	278.315	3.928	10	1	CHCF	
O=Cc1ccccc1N=Nc1ccccc1C(=O)O	2356384436	QFAYRADPEMTMRF-UHFFFAOYSA-N	254.245	3.613	10	1	CHCF	
CN(C)c1ccc(/C=C/C=C2\C(=O)Nc3ccccc32)cc1	474605140	FWWHPRNQTDRMKF-XHWNTTSFSA-N	290.366	3.802	10	1	CHCF	
COc1cc(/N=N/c2ccc(O)c(OC)c2)cc(OC)c1	95560203	YXOORYGXSSHUJU-WUKNDPDISA-N	288.303	3.833	10	1	CHCF	
Nc1ccc(Oc2ncnc3c2ccn3C2CCCC2)cc1	95555344	VDTQYRSJUGINKE-UHFFFAOYSA-N	294.358	3.921	10	1	CHCF	
Cc1nc(C)c(-c2ccnc(Nc3ccc(N)cc3)n2)s1	49048774	DGGKOQYFPRMYAH-UHFFFAOYSA-N	297.387	3.543	10	1	CHCF	
Cc1cccc2c1/C(=C/c1ccc(N(C)C)cc1)C(=O)N2	13780149	GWWWFPNOJLCQSC-PTNGSMBKSA-N	278.355	3.554	10	1	CHCF	
Nc1[nH]nc(C2CC2)c1/N=N\c1ccc(Cl)cc1	102506969	ZBXJKKQONGMFPR-ICFOKQHNSA-N	261.716	3.938	10	1	CHCF	
CCC[C@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@H]12	101788061	XFIGYHUNCNSWNJ-MBNYWOFBSA-N	257.333	3.639	10	1	CHCF	
CCc1ccc(/C=C2\SC(SC)=NC2=O)cc1	205343988	TYFYVMRDKKQYEW-FLIBITNWSA-N	263.387	3.582	10	1	CHCF	
Cc1ccccc1[C@H]1Cc2c(C)cc(C)c(O)c2[C@H]1N	29570558	DBOVGFCMRIINHH-WBVHZDCISA-N	267.372	3.657	10	1	CHCF	
CC(C)(C)Cn1ccc2c(Oc3ccc(N)cc3)ncnc21	95555727	CFZRIPSKGMPZQH-UHFFFAOYSA-N	296.374	3.852	10	1	CHCF	
COc1ccc(N2C(=O)C(C)(C)[C@H]2c2ccccc2O)cc1	169324222	XMTJKAJEMNFZSX-MRXNPFEDSA-N	297.354	3.515	10	1	CHCF	
CCCN(CCCN=[N+]=[N-])[C@H]1CCc2c(O)cccc2C1	28010405	OERWWXJIAUFTKI-AWEZNQCLSA-N	288.395	3.662	10	1	CHCF	
Cc1ccc(CCCCc2ccc(O)c(O)c2)cc1	28896166	VQWYCYNTECFCRX-UHFFFAOYSA-N	256.345	3.972	10	1	CHCF	
CC[n+]1c(/C=C/N(C)c2ccccc2)oc2ccc(F)cc21	508290	JBTJXSJYXOUDFR-UHFFFAOYSA-N	297.353	3.986	10	3	CHCF	
COc1ccc(/N=N/c2cc(OC)ccc2OC)c(O)c1	95564008	AZOCDJNYVNRIMS-WUKNDPDISA-N	288.303	3.833	10	1	CHCF	
c1ccc2c(/N=N\C3=C4CCCN4CCC3)nncc2c1	101497124	JFWIKLDJHSDSDP-ZZEZOPTASA-N	279.347	3.815	10	1	CHCF	
CCCCCC(=O)c1cc(O)c(CCCC)c(O)c1O	2356829374	IXTGLAILSXTOHL-UHFFFAOYSA-N	280.364	3.909	10	1	CHCF	
CN1N=C(c2ccc(O)cc2)C[C@H]1c1ccc(Cl)cc1	96921825	NOCNSQXLPHAYGB-INIZCTEOSA-N	286.762	3.827	10	1	CHCF	
O=C1c2ccsc2C(=O)c2c1cccc2C(F)(F)F	653693410	CTDZBBULESCICV-UHFFFAOYSA-N	282.242	3.542	10	1	CHCF	
COc1ccc(C/N=N/c2nc3ccccc3o2)cc1O	169688433	NUCBSXBQHSGIHT-FBMGVBCBSA-N	283.287	3.826	10	1	CHCF	
O=C(O)c1cc(/N=N/Cc2cccnc2)ccc1Cl	169688320	ZXXWMAZJSVBPPQ-WUKNDPDISA-N	275.695	3.717	10	1	CHCF	
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NCc1ccccc1O)C2	4480137	AVTKPBRAYCSVAB-KMFMINBZSA-N	259.393	3.697	10	1	CHCF	
CC(C)(C)/C(O)=C/c1nc2cc(Cl)ccc2oc1=O	101904318	XJFAWAMVGDBFRS-GHXNOFRVSA-N	279.723	3.786	10	1	CHCF	
Nc1c2ccccc2nc2cc(C(F)(F)F)ccc12	45302209	QMYXIDFAHHRUHP-UHFFFAOYSA-N	262.234	3.989	10	1	CHCF	
COc1cc(C/N=N/c2nc3ccccc3[nH]2)ccc1O	169693911	ZKAVRDKZPJYLCO-KNTRCKAVSA-N	282.303	3.561	10	1	CHCF	
[N-]=[N+]=NCCCCCCc1nc2cc3nc(O)[nH]c3cc2[nH]1	587259936	JDJPUHJFIMFBSQ-UHFFFAOYSA-N	299.338	3.558	10	1	CHCF	
CC1=NC(=O)[C@H](/N=N\c2ccccc2)N1c1ccccc1	102125032	HVTKMMYIUYGONQ-RAJOGRCSSA-N	278.315	3.562	10	1	CHCF	
CC(C)(C)c1cc(C(C)(C)C)c2c(c1O)[C@@H](N)CC2	26167833	VTDDNCOIHVFETQ-ZDUSSCGKSA-N	261.409	3.933	10	1	CHCF	
NCc1cc(Cc2ccnc3cc(Cl)ccc23)ccc1O	40392993	HKHIYBMHAHQXHT-UHFFFAOYSA-N	298.773	3.643	10	1	CHCF	
C[C@H](/N=N/c1ccc(Cl)nn1)c1ccccc1O	169693211	XIPKOGWQWWGIHV-VYFBNZFESA-N	262.700	3.681	10	1	CHCF	
O=C1c2ccccc2C(=O)c2c(-c3cccs3)coc21	1857758253	XMJAULWIBAYPCF-UHFFFAOYSA-N	280.304	3.784	10	1	CHCF	
O=C(O)c1ccc(/N=N/c2c(O)[nH]c3ccccc23)cc1	101739354	OWTAUHUKDHBIIV-ISLYRVAYSA-N	281.271	3.987	10	1	CHCF	
CN1C=C(/N=N/c2ccc(Cl)c([N+](=O)[O-])c2)CCC1	40405334	VCZOUGTZTAERBD-CCEZHUSRSA-N	280.715	3.899	10	1	CHCF	
Nc1nn(-c2ccccc2)c(N)c1/N=N\c1ccccc1F	15973695	WERYBLQJNJVGPJ-VXPUYCOJSA-N	296.309	3.591	10	1	CHCF	
CN(C)/N=N\c1ccnc2c(Br)cccc12	105364502	LHWGNEGYOROUID-PFONDFGASA-N	279.141	3.558	10	1	CHCF	
CCCCC[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1	66263055	NCSRSZJMEGATGP-OANVXVOSSA-N	278.348	3.623	10	1	CHCF	in-vitro
CCCN(CCC)[C@H]1CCc2cc(O)c(O)c(Cl)c2C1	29388958	KJTICFOYDSADLT-LBPRGKRZSA-N	297.826	3.731	10	1	CHCF	
CN(C)c1ccc(/C=C2\C=Cc3ccccc32)cc1N	36381093	GMMGDUYICFIGBW-RVDMUPIBSA-N	262.356	3.902	10	1	CHCF	
CC(C)N(/N=N\c1ccc([N+](=O)[O-])cc1)C(C)C	102861194	ZACKTSVIIOMNNP-YPKPFQOOSA-N	250.302	3.712	10	1	CHCF	
C[C@H]1C[C@H](CCCCCCc2cccc(O)c2O)OC1=O	27717727	QICKPTMIUFHENI-JSGCOSHPSA-N	292.375	3.542	10	1	CHCF	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N\c1ccc(C)cc1	102813880	MZPVWOCTNZRDJS-OZNQOIHVSA-N	292.342	3.870	10	1	CHCF	
NC(=S)/N=N/c1c(O)[nH]c2c(Cl)cc(Cl)cc12	17313931	GKSLZALVBZPVCW-CCEZHUSRSA-N	289.147	3.508	10	1	CHCF	
CCN1CCc2cc(C)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3	43123260	VNGYREUWVHTKAV-OAHLLOKOSA-N	295.382	3.548	10	1	CHCF	in-vivo
O=C(O)c1ccc(/N=N\c2c(O)[nH]c3ccccc23)cc1	13683014	OWTAUHUKDHBIIV-ZCXUNETKSA-N	281.271	3.987	10	1	CHCF	
CN(/N=N\c1cccc([N+](=O)[O-])c1)c1ccccc1	102769583	DKMHSWCFQGQCIK-PFONDFGASA-N	256.265	3.730	10	1	CHCF	
CC(C)(C)c1cc(Cl)c(O)c(Cn2ccc(=N)cc2)c1	377794998	DCBCTHJEZVJVPZ-UHFFFAOYSA-N	290.794	3.672	10	1	CHCF	
Nc1[nH]c(/N=N\C(=O)c2ccc(F)cc2)c2ccccc12	102376650	LRSAISUAOUMFMW-VXPUYCOJSA-N	282.278	3.813	10	1	CHCF	
O=c1ccc([N+](=O)[O-])c[c-]1C/N=N/c1ccccc1Cl	169690466	BNOAOQSLWRGMAT-FOCLMDBBSA-N	290.686	3.611	10	1	CHCF	
CC(C)(C)c1cc(Cl)c(O)c(C[n+]2ccccc2)c1	27856370	HLTXJANTNQBZMM-UHFFFAOYSA-O	276.787	3.679	10	1	CHCF	
CN(C)/N=N\c1ccnc2ccc(Br)cc12	105391888	KLKMRPAQJCWKLW-PFONDFGASA-N	279.141	3.558	10	1	CHCF	
O=C(O[C@@H]1CC[C@H]2CCCC[C@H]2C1)c1ccc(O)c(O)c1	253639357	DWTAGHYCIDBCFV-MBNYWOFBSA-N	290.359	3.614	10	1	CHCF	
[N-]=[N+]=NCCCCCCc1nc2cc(F)cnc2[nH]1	587259320	CNVHUXZWUIXTED-UHFFFAOYSA-N	262.292	3.510	10	1	CHCF	
N=Nc1c(O)n(CC(=O)Nc2ccccc2)c2ccccc12	17729138	URCLQIZBPAEZJP-UHFFFAOYSA-N	294.314	3.648	10	1	CHCF	
Oc1ccsc1-c1cc2c3c(cccc3n1)CC2	587217731	YQCSYWVIXMYEOQ-UHFFFAOYSA-N	253.326	3.768	10	1	CHCF	
C=C1C=C(C)n2nc(N)c(N=Nc3ccc(C)cc3)c2N1	958004553	WJUJVRHDMXJLLD-UHFFFAOYSA-N	280.335	3.989	10	1	CHCF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](C)C2	95556790	OOVYDGDIAKKCJZ-VIFPVBQESA-N	280.323	3.759	10	1	CHCF	
CC1=NN(C(=O)c2ccccc2)[C@H](c2cccc(C)c2O)C1	71410460	GXBNYSSRGIAGID-INIZCTEOSA-N	294.354	3.664	10	1	CHCF	
Cc1ccccc1[C@H]1Cc2c(C)cc(C)c(O)c2[C@@H]1N	29570553	DBOVGFCMRIINHH-NVXWUHKLSA-N	267.372	3.657	10	1	CHCF	
CSC(=S)NCc1csc2ccccc12	28866212	OPRUTIPQRJYQTG-UHFFFAOYSA-N	253.417	3.639	10	1	CHCF	
O=NCc1c(O)ccc(-c2ccc(O)cc2)c1Cl	169724838	WOWBESQXEKYUSK-UHFFFAOYSA-N	263.680	3.685	10	1	CHCF	
Cc1cc2cc(O)c(O)cc2c(C)c1-c1ccc(O)c(O)c1	6522251	VNLRAOUGLZVGPK-UHFFFAOYSA-N	296.322	3.946	10	1	CHCF	
CCCN1CCc2cc(O)c(O)cc2[C@H]1Cc1ccccc1	13862855	PEMATAWWKGESSC-QGZVFWFLSA-N	297.398	3.650	10	1	CHCF	
COC(=O)/C(=C/c1ccc2ccccc2c1)CN=[N+]=[N-]	95562083	IUSKIOLWQMQXAU-NTEUORMPSA-N	267.288	3.707	10	1	CHCF	
Oc1csc(/N=N/Cc2ccc(Br)cc2)n1	169723074	PSGSFCUQOUZIIM-WYMLVPIESA-N	298.165	3.895	10	1	CHCF	
C[C@@H](CN=[N+]=[N-])CN1CC[C@H](C(C)(C)C)CCC1=O	15937245	VKNOQKYYOBYWMN-NWDGAFQWSA-N	266.389	3.608	10	3	CHCF	
CC[C@H](C)N(CCc1ccc(O)c(O)c1)[C@H](C)CC	169323505	PFOAXCKGZHYTEU-BETUJISGSA-N	265.397	3.539	10	1	CHCF	
O=C1c2ccccc2C(=O)c2c1cccc2-c1cccnc1	202411375	AMLIKSUQSLZDGW-UHFFFAOYSA-N	285.302	3.524	10	1	CHCF	
Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCC1	84604779	YORBVEUDJZJENL-UHFFFAOYSA-N	293.370	3.531	10	1	CHCF	
CC[C@@H](c1ccc(-c2ccc(O)c(O)c2)cc1)n1ccnc1	43022938	AJXMMNNBZYGUFM-INIZCTEOSA-N	294.354	3.961	10	1	CHCF	in-vivo
Oc1ccccc1C/N=N/c1nc2ccccc2o1	169687962	JUKOYLNXBCKGRZ-BMRADRMJSA-N	253.261	3.817	10	1	CHCF	
C[C@@H](Cc1ccc(O)cc1)[C@H](C)Cc1ccc(O)c(O)c1	14813266	DGQWWSZBPBHDQU-QWHCGFSZSA-N	286.371	3.861	10	1	CHCF	biogenic,in-vitro
CO[C@@H]1O[C@]2(OC)C[C@@H]3CCC[C@H](C)[C@@]3(C)CC2=C1C	2356567453	ULLGAWINVRQDPA-QXEFRVRVSA-N	280.408	3.885	10	1	CHCF	
[N-]=[N+]=NCCCCCCc1nc2cc3cn[nH]c3cc2[nH]1	587260067	NAFKNGKKNFUEQQ-UHFFFAOYSA-N	283.339	3.852	10	1	CHCF	
CO[C@@H]1O[C@]2(OC)C[C@@H]3CCC[C@@H](C)[C@]3(C)CC2=C1C	2356567452	ULLGAWINVRQDPA-NNCYVUHOSA-N	280.408	3.885	10	1	CHCF	
c1ccc(C/N=N/c2nc3ccccc3s2)nc1	80302044	MFEMAIXGCGCJQE-BMRADRMJSA-N	254.318	3.975	10	1	CHCF	
CCCCCC[C@@H]1CN(c2ccc(N)cc2)C(=O)O1	49069392	JTQQAUUXILBSCS-CQSZACIVSA-N	262.353	3.564	10	1	CHCF	
CN1C=C2Sc3ccc(O)cc3N=C2c2ccccc21	377826563	FARCUPQMQLIJOG-UHFFFAOYSA-N	280.352	3.910	10	1	CHCF	
O=[N+]([O-])c1cccc(/N=N/C2=C3CCCN3CCC2)c1	102155887	MHZNEZLJJUVZII-FOCLMDBBSA-N	272.308	3.780	10	1	CHCF	
Nc1[nH]c(N=NC(=O)c2ccccc2)c2ccccc12	254036048	WOPXSEWDZBMLNN-UHFFFAOYSA-N	264.288	3.674	10	1	CHCF	
Cc1cc2c(O)c(O)cc(C)c2c2c1CC[C@H](C)C2	238771254	SBKZSFKINYBDQT-VIFPVBQESA-N	256.345	3.993	10	1	CHCF	
C[C@H](/N=N/c1c(F)c(F)nc(F)c1F)c1ccncc1	169690370	TWJITWAXCNJYIL-BNBQJZKNSA-N	284.216	3.878	10	1	CHCF	
CN1C=C2Sc3ccc(N)cc3N=C2c2ccccc21	377825233	RZAQGSYEFRBEBL-UHFFFAOYSA-N	279.368	3.787	10	1	CHCF	
O=C(/N=N\c1c(O)[nH]c2ccccc12)c1cccs1	17967330	GGUYFOYPKJFLOG-NXVVXOECSA-N	271.301	3.859	10	1	CHCF	
COc1ccc(/N=N/c2c(-c3ccccc3)[nH][nH]c2=O)cc1	169723216	WDJXSRYZQRWWKB-HTXNQAPBSA-N	294.314	3.794	10	1	CHCF	
CC(C)N(N=Nc1ccc([N+](=O)[O-])cc1)C(C)C	254047412	ZACKTSVIIOMNNP-UHFFFAOYSA-N	250.302	3.712	10	3	CHCF	
c1ccc(-c2nc3ccccn3c2NC2CCCC2)nc1	417915	QYFFDMJWRKDSJF-UHFFFAOYSA-N	278.359	3.751	10	3	CHCF	
Cn1c(O)c(N=NC(=O)c2ccccc2O)c2ccccc21	254003040	OSXHKFVQWBRTLX-UHFFFAOYSA-N	295.298	3.514	10	1	CHCF	
C[C@@H](NCc1cc2ccccc2[nH]1)c1ccccc1O	653697640	DBGAOETVMWZGHZ-GFCCVEGCSA-N	266.344	3.724	10	1	CHCF	
c1ccc(Nc2ccc(NCc3cnc[nH]3)cc2)cc1	96177517	GEFXIUPNNDJYPA-UHFFFAOYSA-N	264.332	3.765	10	1	CHCF	
Oc1ccccc1CNc1cc(-c2ccccc2)no1	473081289	BVBYTSKTSMBQKP-UHFFFAOYSA-N	266.300	3.659	10	1	CHCF	
Fc1ccc(/C=C2\Oc3ccccc3C2=S)cc1	1772656263	NWSDZLHZNHQORO-ZROIWOOFSA-N	256.301	3.977	10	1	CHCF	
Cc1nn(-c2ccccc2)c(N)c1/N=N\c1cccnc1	5811518	XYRDIWDOQWEVRC-HNENSFHCSA-N	278.319	3.573	10	1	CHCF	
COc1ccccc1/N=N/c1c(-c2ccccc2)[nH][nH]c1=O	169723215	OBMLNTHUFPSXAY-HTXNQAPBSA-N	294.314	3.794	10	1	CHCF	
CN1C=C2Sc3cccc(O)c3N=C2c2ccccc21	377806022	VKRATHAVYNBSSZ-UHFFFAOYSA-N	280.352	3.910	10	1	CHCF	
CSc1c2c3c(cccc3n1C)[C@H]1C=C(C)CN(C)[C@@H]1C2	13826380	NPZBQSLWLKLKSP-CZUORRHYSA-N	298.455	3.800	10	1	CHCF	
Cn1c(/N=N\C(=O)c2ccccc2)c(O)c2ccccc21	102365873	AERBLTGNMWWIMI-ZCXUNETKSA-N	279.299	3.808	10	1	CHCF	
CC(C)N(Cc1cnc[nH]1)c1ccc(OC(F)(F)F)cc1	96177494	PQFOICKWRBQKRX-UHFFFAOYSA-N	299.296	3.723	10	1	CHCF	
Cc1cc(C)cc(/N=N/c2cccc(O)c(=O)c2)c1	1857756607	YVTBCSOSDOMYGZ-WUKNDPDISA-N	254.289	3.785	10	1	CHCF	
COC(=O)/N=[N+](\[O-])C(c1ccccc1)c1ccccc1	1858611	ANJFKZJCPRIKGF-MSUUIHNZSA-N	270.288	3.505	10	1	CHCF	
CCC(=O)N[C@H](C)c1cc(Cl)c2ccccc2c1O	36380903	FPDNLJBOMAJEBZ-SECBINFHSA-N	277.751	3.786	10	3	CHCF	
CN1N=C(c2ccc(O)cc2)C[C@@H]1c1ccccc1Cl	96921822	QQZCOFHXAFUDRL-MRXNPFEDSA-N	286.762	3.827	10	1	CHCF	
[N-]=[N+]=NCCC[C@H]1CC(=O)c2ccc3c(c2O1)CCCC3	587512576	YUAVDDIVLNQTPP-LBPRGKRZSA-N	285.347	3.990	10	1	CHCF	
Cc1cc(C)c(O)c([C@@H]2NCCc3c2sc(C)c3C)c1	963022646	KEUXPGVYAZGFFI-HNNXBMFYSA-N	287.428	3.922	10	1	CHCF	
Oc1ccccc1CN=c1cc2cccc(Cl)c2c[nH]1	621430418	VYALDIPOUSNFIK-UHFFFAOYSA-N	284.746	3.628	10	1	CHCF	
CN1C=C2Sc3cc(O)ccc3N=C2c2ccccc21	377825224	XMHUNTLJGBCRFC-UHFFFAOYSA-N	280.352	3.910	10	1	CHCF	
CCOC(=O)/N=N\c1c(O)n(CC)c2ccccc12	8683238	XMJNJPFAAQXCLB-PFONDFGASA-N	261.281	3.607	10	1	CHCF	
CCOc1ccc2nc3ccc([N+](=O)[O-])cc3c(NC)c2c1	4713921	NQBQASMZCUCYBM-UHFFFAOYSA-N	297.314	3.737	10	1	CHCF	
CCCCc1ccc2c(c1O)C(=O)c1sccc1C2=O	299840845	WNXRMDZYTXRGSL-UHFFFAOYSA-N	286.352	3.572	10	1	CHCF	
c1ccc(-c2nc(C3OCCO3)[nH]c2-c2ccccc2)cc1	13755445	LQICXRNBJXHQRX-UHFFFAOYSA-N	292.338	3.789	10	1	CHCF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC2(C)C	95553996	ZTYNNXKHQZWFBK-UHFFFAOYSA-N	280.323	3.858	10	1	CHCF	
Cc1ccc(C(=O)Nc2ccccc2)cc1/N=N/N(C)C	17780015	RIJPDUIOKZHMKF-VHEBQXMUSA-N	282.347	3.808	10	1	CHCF	
COc1cc(C(C)C)c2c(c1C)C(=O)C(C)(C)C2=O	14679481	YKAWYZVIVPOCGW-UHFFFAOYSA-N	260.333	3.532	10	1	CHCF	
[N-]=[N+]=NCCCCCCc1nc2ccc(C(=O)O)cc2[nH]1	587260621	WKGMOAYLTSIKOQ-UHFFFAOYSA-N	287.323	3.674	10	1	CHCF	
CCC(=O)N[C@@H](C)c1cc(Cl)c2ccccc2c1O	36388618	FPDNLJBOMAJEBZ-VIFPVBQESA-N	277.751	3.786	10	3	CHCF	
CC1=NC(=O)[C@@H](/N=N\c2ccccc2)N1c1ccccc1	102125036	HVTKMMYIUYGONQ-IJYGLTAASA-N	278.315	3.562	10	1	CHCF	
Cc1nc2ccccc2nc1/N=N/Cc1ccc(O)cc1	169720881	LYZFRTPSBHTIQW-LVZFUZTISA-N	278.315	3.928	10	1	CHCF	
Oc1ccc(-c2cccc(-c3ccc(O)c(O)c3)c2)cc1O	95590537	ZUQNPUYEZFNVTD-UHFFFAOYSA-N	294.306	3.843	10	1	CHCF	
Oc1ccc(/N=N\c2n[nH]c(-c3ccccc3)n2)cc1	102772414	WJUBJZHMRWXSHL-VLGSPTGOSA-N	265.276	3.593	10	1	CHCF	
CCc1cc(C)c2c(c1O)[C@@H](N)[C@H](c1ccccc1)C2	26167495	BPBIBLKDFIYIHY-RDJZCZTQSA-N	267.372	3.603	10	1	CHCF	
CCOC(=O)c1sc(/N=N/Cc2ccccc2)nc1C	169691931	PPQZSTPPTAWNSN-BMRADRMJSA-N	289.360	3.912	10	1	CHCF	
CO[C@@H]1O[C@]2(OC)C[C@@H]3CCC[C@@H](C)[C@@]3(C)CC2=C1C	2356567451	ULLGAWINVRQDPA-FAWFFBBMSA-N	280.408	3.885	10	1	CHCF	
Cc1cc2c(C(=O)O)c(O)c(O)c(C(C)C)c2cc1C	13435910	MRQUPZXQXMODNB-UHFFFAOYSA-N	274.316	3.689	10	1	CHCF	
O=C1Nc2ccc(F)cc2/C1=C/c1c[nH]c2cc(F)ccc12	73387260	ZKBSNUFSYIJDCZ-RZNTYIFUSA-N	296.276	3.939	10	1	CHCF	
CC(C)=CCn1ccc2c(Oc3ccc(N)cc3)ncnc21	95553617	QVGOOXZKTCPSJE-UHFFFAOYSA-N	294.358	3.772	10	1	CHCF	
CC1(C)[C@@H]2CC[C@]1(C)[C@@H](NCc1ccccc1O)C2	169309196	AVTKPBRAYCSVAB-UKPHBRMFSA-N	259.393	3.697	10	1	CHCF	
O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccccc1	617988256	CGIXLJUTDQIFLF-UHFFFAOYSA-N	265.272	3.798	10	1	CHCF	
Cc1cc(O)nc2cc(NCc3ccccc3O)ccc12	299860449	GQXOHRMNPYJLRS-UHFFFAOYSA-N	280.327	3.567	10	1	CHCF	
CC(C)c1[nH][nH]c(=O)c1/N=N/c1ccccc1Cl	169723206	XCLAFKLXWBZUNY-JQIJEIRASA-N	264.716	3.895	10	1	CHCF	
O=NCc1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O	169720873	GEHVTJFESUQDGV-UHFFFAOYSA-N	281.670	3.824	10	1	CHCF	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(O)c(O)c1	34397130	VIZHCCFSGRDXCX-PVXIVEMSSA-N	292.375	3.715	10	1	CHCF	
O=c1oc2cc3cc(O)c(O)cc3oc-2c1-c1ccccc1	13374339	VHGQLKWOTZUUOY-UHFFFAOYSA-N	294.262	3.569	10	1	CHCF	
CN(C)Cc1c(O)ccc2oc(-c3ccccc3)cc12	2032066	ODIUHSOACYCMLB-UHFFFAOYSA-N	267.328	3.867	10	1	CHCF	
COc1ccc(C/N=N/c2ccc([N+](=O)[O-])cc2)cc1O	169690813	RBDIZXORJHSEBO-FOCLMDBBSA-N	287.275	3.593	10	1	CHCF	
CC(C)=CCc1cc(C=O)c(CC=C(C)C)c(O)c1O	238783899	WSHKAGKWGOYQPX-UHFFFAOYSA-N	274.360	3.928	10	1	CHCF	
CN(C)c1ccc(/C=C/c2cc[n+]([O-])c3ccccc23)cc1	36382703	SMGHJMXIXWAWRN-JXMROGBWSA-N	290.366	3.710	10	1	CHCF	
CCOC(=O)c1c(O)csc1Nc1ccc(C)c(F)c1	169730436	FGLGRWWLTDWZBG-UHFFFAOYSA-N	295.335	3.822	10	1	CHCF	
Oc1cccc(F)c1CNCC12CC3CC(CC(C3)C1)C2	299859467	FTMFXKAPANZWEY-UHFFFAOYSA-N	289.394	3.837	10	1	CHCF	
C=C/[N+]([O-])=N/CCCCCCCCn1cc(C2CC2)nn1	1857590632	MSXZYZRZYVIARV-SILNSSARSA-N	291.399	3.602	10	1	CHCF	
Oc1cc2c(cc1CNc1ccc(F)cc1F)OCCC2	28010891	FKCKYHOVVUSOGZ-UHFFFAOYSA-N	291.297	3.608	10	1	CHCF	
Cn1c(/N=N/C(=O)c2ccccc2)c(O)c2ccccc21	5927030	AERBLTGNMWWIMI-ISLYRVAYSA-N	279.299	3.808	10	1	CHCF	
Cc1cc(C)c2c(c1O)[C@@H](N)[C@@](C)(c1ccccc1)C2	26161582	MOSNTSYUHVFBDH-QZTJIDSGSA-N	267.372	3.523	10	1	CHCF	
O=C1c2ccccc2C(=O)c2c(-c3ccccc3)nsc21	1857647115	LKMDHRKGPJJYEI-UHFFFAOYSA-N	291.331	3.586	10	1	CHCF	
COc1cc(/N=N/c2ccc(O)cc2O)cc(OC)c1	95559071	NCSDTAMIRRHEQY-FOCLMDBBSA-N	274.276	3.530	10	1	CHCF	
Cc1cc(CN2CCCC2)c(C)n1-c1ccc(F)cc1	95615551	LPRVJXBPLZQOJQ-UHFFFAOYSA-N	272.367	3.829	10	1	CHCF	
CN(CC(=O)O)c1ccc(/C=C2\C=Cc3ccccc32)cc1	72134953	TVEQNPWARFOQHF-FOWTUZBSSA-N	291.350	3.775	10	1	CHCF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C[C@@H](C)CC2	95554974	WGZSNPJOTXZUBC-VIFPVBQESA-N	280.323	3.759	10	1	CHCF	
Cc1cc2c(n1-c1ccccc1)CCc1ccc(=O)sc1-2	101026758	LADXGWDZQPMCBK-UHFFFAOYSA-N	293.391	3.973	10	1	CHCF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C=O)cccc12	15217526	QMOPNCBGTRJHHI-UHFFFAOYSA-N	290.274	3.600	10	1	CHCF	biogenic,in-vitro
Cc1cc(C)c2c(c1O)[C@H](N)[C@@](C)(Cc1ccccc1)C2	26165534	HPSFKDGQHNQPQR-OALUTQOASA-N	281.399	3.814	10	1	CHCF	
Cc1c(O)c(O)cc2c1CC=C1C(C)(C)C(=O)CC[C@@]12C	27189742	GQSWECLHTRNGMA-GOSISDBHSA-N	286.371	3.536	10	1	CHCF	
[N-]=[N+]=N[C@H](CO)COc1ccc(Oc2ccccc2)cc1	64373041	ZITJPCAXRNKMGV-GFCCVEGCSA-N	285.303	3.529	10	1	CHCF	
COc1ccc(OC)c(/N=N/c2ccc(O)c(OC)c2)c1	95561911	JCROGUSMRLEGPS-WUKNDPDISA-N	288.303	3.833	10	1	CHCF	
Oc1ccc([C@H]2C[C@@H](c3ccccc3O)N=N2)cc1	169722635	QFHXTJUGSNDMNU-KGLIPLIRSA-N	254.289	3.736	10	1	CHCF	
Nc1ccc(Oc2ccc3nc(C4=COCC4)[nH]c3c2)cc1	586913527	PQLAAGBKBOEINK-UHFFFAOYSA-N	293.326	3.699	10	1	CHCF	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc(O)c(O)c1	27313709	VIZHCCFSGRDXCX-KFNAQCHYSA-N	292.375	3.715	10	1	CHCF	
Cc1cc(C)c2c(c1O)[C@H](N)[C@](C)(Cc1ccccc1)C2	26165530	HPSFKDGQHNQPQR-RBUKOAKNSA-N	281.399	3.814	10	1	CHCF	
C[C@@H]1Cc2cc(O)c(O)cc2[C@H](c2ccc(O)cc2)[C@@H]1C	14779050	KVQNZHBGJXIMPI-YRUZYCQGSA-N	284.355	3.764	10	1	CHCF	biogenic,in-vitro
Nc1ccc(Oc2ccc(OCCN3CCCC3)cc2)cc1	71317184	QXNKKAWIRPNWSY-UHFFFAOYSA-N	298.386	3.536	10	1	CHCF	
Cc1nnc2c(c1Cc1ccccc1)C(=O)c1ccccc1-2	13743541	CMZFQPKVPCNZGE-UHFFFAOYSA-N	286.334	3.587	10	1	CHCF	
Cc1nccc2[nH]c(CCCCCCN=[N+]=[N-])nc12	587260287	QBUNESSQMOGLEW-UHFFFAOYSA-N	258.329	3.680	10	1	CHCF	
CCCN(CCC)C[C@@H]1CCCc2c1ccc(O)c2O	29208960	KPPAYGWQFXJRHH-ZDUSSCGKSA-N	277.408	3.640	10	1	CHCF	
N=C(N)c1ccc(/N=N/c2c(N)ncc3ccccc23)cc1	1772570880	NXTLQOGBLDEGPH-QURGRASLSA-N	290.330	3.516	10	1	CHCF	
CN(C)c1ccc(OCc2ccc(OCCF)cc2)cc1	209456802	DNFMREXXSVOVBA-UHFFFAOYSA-N	289.350	3.680	10	1	CHCF	
CCOc1cc(-c2ccc(O)c(O)c2)nc2ccccc12	73386544	FOFYIGKVFFAVBU-UHFFFAOYSA-N	281.311	3.712	10	1	CHCF	
C=C/[N+]([O-])=N/CCCCCCCCn1cc(C(C)C)nn1	1857608217	SELFHLZCYPYFDG-SILNSSARSA-N	293.415	3.848	10	1	CHCF	
CCc1cc(C)c2c(c1O)[C@@H](N)[C@@H](c1ccccc1)C2	26167497	BPBIBLKDFIYIHY-WBVHZDCISA-N	267.372	3.603	10	1	CHCF	
Nc1nn(-c2ccccc2)c(N)c1/N=N/c1ccc(F)cc1	6062252	ODBZJIXJPXNCRR-FMQUCBEESA-N	296.309	3.591	10	1	CHCF	
C[C@@H]1C[C@@H](CCCCCCc2cccc(O)c2O)OC1=O	27717706	QICKPTMIUFHENI-TZMCWYRMSA-N	292.375	3.542	10	1	CHCF	
CCCCCc1cc(O)c([C@H]2CCCCN2)c(O)c1	2356318339	HKFLMSDHVXTJDG-CYBMUJFWSA-N	263.381	3.645	10	1	CHCF	
CC(=O)Nc1ccc(N=Nc2ccccc2)cc1[N+](=O)[O-]	254013536	TZTUKWOLPSCNFN-UHFFFAOYSA-N	284.275	3.969	10	3	CHCF	
CCCn1cc2c3c(cccc31)[C@@H]1C=C(C)CN(C)[C@H]1C2	2004231	BHVLXRUVIPEIKP-WMZOPIPTSA-N	280.415	3.951	10	1	CHCF	
C[C@@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@@H]3[C@@H]1CCC2=O	31622970	XQZVQQZZOVBNLU-BKTMZONDSA-N	286.371	3.523	10	1	CHCF	endogenous,world
CN1N=C(c2ccc(O)cc2)C[C@@H]1c1cccc(Cl)c1	96921824	DSGMXVREKDZDJL-MRXNPFEDSA-N	286.762	3.827	10	1	CHCF	
CCN1CCc2cc(C)cc3c2[C@@H]1Cc1ccc(O)c(O)c1-3	199975357	VNGYREUWVHTKAV-HNNXBMFYSA-N	295.382	3.548	10	1	CHCF	in-vitro
C[C@@H](/N=N/c1ccccc1[N+](=O)[O-])[c-]1ccccc1=O	169700616	NSZDFXQMJPDXSP-ZAUPALIDSA-N	270.268	3.519	10	1	CHCF	
CCCCN(CCCC)[C@H]1CCc2cc(O)c(O)cc2C1	169323532	URMCYYMOTGZKHY-INIZCTEOSA-N	291.435	3.857	10	1	CHCF	
CCCCCC[C@H]1CN(c2ccc(N)cc2)C(=O)O1	49069394	JTQQAUUXILBSCS-AWEZNQCLSA-N	262.353	3.564	10	1	CHCF	
CCOC(=O)/N=N/c1c(O)n(CC)c2ccccc12	101744704	XMJNJPFAAQXCLB-CCEZHUSRSA-N	261.281	3.607	10	1	CHCF	
O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccncc1)N2	13151548	KRECIDINTYZSHC-GRDNDAEWSA-N	292.338	3.606	10	1	CHCF	
Oc1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1O	4394380	WNDFQQZTILEGAV-QPJJXVBHSA-N	279.295	3.522	10	1	CHCF	
O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1occc12	45284451	HQXNJTYEMIKUKO-UHFFFAOYSA-N	294.262	3.617	10	1	CHCF	
COc1ccc(C/N=N/c2nc3ccccc3[nH]2)cc1OC	169691597	NHBBCAHXEMUWND-LVZFUZTISA-N	296.330	3.864	10	1	CHCF	
CC(=O)Nc1ccc(N=Nc2ccc(O)cc2)cc1	254101104	DXKBMLFQENYTOP-UHFFFAOYSA-N	255.277	3.766	10	1	CHCF	
Oc1ccc(CC[C@@H](O)CCC=Cc2ccccc2)cc1O	2356510128	OELWYQGRQUQQPD-KRWDZBQOSA-N	298.382	3.885	10	1	CHCF	
CC1=NN(c2ccccc2)C(=O)[C@H]1N=Nc1ccc(C)cc1	254017508	MZPVWOCTNZRDJS-INIZCTEOSA-N	292.342	3.870	10	3	CHCF	
Cc1cc(C)c2c(c1O)[C@@H](N)[C@](C)(c1ccccc1)C2	26161575	MOSNTSYUHVFBDH-MSOLQXFVSA-N	267.372	3.523	10	1	CHCF	
CC(C)N1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3	27518541	ROPJFLMUAFHJGW-OAHLLOKOSA-N	295.382	3.629	10	1	CHCF	
Cn1c(N=NC(=O)c2ccccc2)c(O)c2ccccc21	253915522	AERBLTGNMWWIMI-UHFFFAOYSA-N	279.299	3.808	10	1	CHCF	
C[C@@H]1Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)cc2)[C@@H]1C	14779044	KVQNZHBGJXIMPI-PJYBLOJUSA-N	284.355	3.764	10	1	CHCF	
Oc1cccc(-c2nc3c(Cl)cc(Cl)cc3[nH]2)c1O	261110851	IAZXARYOYKBSIC-UHFFFAOYSA-N	295.125	3.948	10	1	CHCF	
COc1cc([C@@H]2C[C@@H](c3ccccc3O)N=N2)ccc1O	169686757	KHERWPKMPPANRP-STQMWFEESA-N	284.315	3.745	10	1	CHCF	
Cc1ccc(O)c(C2=NN[C@H](c3cccc(Cl)c3)C2)c1	6522317	ZERSIMSEHFTYKI-AWEZNQCLSA-N	286.762	3.793	10	1	CHCF	
Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1	784487	JOZNTJPBSFTJGV-UHFFFAOYSA-N	299.355	3.547	10	1	CHCF	
CC(C)c1ccc([C@H]2C(=O)C(=O)c3ccccc3C2=O)cc1	100300002	IHVXUYOLLRSABE-MRXNPFEDSA-N	292.334	3.542	10	1	CHCF	
Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)cc2)cc1O	95587278	ZCNLRCHECCUAMR-UHFFFAOYSA-N	294.306	3.843	10	1	CHCF	
O=C(O)[C@H]1Nc2c(Cl)cc(Cl)cc2[C@H]2C=CC[C@H]12	169298820	CBSRXMMJHDMLKI-UBJUHAIHSA-N	284.142	3.532	10	1	CHCF	
NC(=O)/N=N/c1c2nc3ccccc3[nH]c-2c2ccccc12	102344061	LPQKAXFFRAGYLV-QZQOTICOSA-N	289.298	3.983	10	1	CHCF	
CCN1/C(=C/c2cc[n+](C)cc2)C=Cc2cc(C)ccc21	15974250	SRGYMLYNVHEHRJ-UHFFFAOYSA-N	277.391	3.714	10	3	CHCF	
Oc1ccc(CCc2cccc(Br)c2)cc1O	64437150	XLYONLUBLSILAZ-UHFFFAOYSA-N	293.160	3.646	10	1	CHCF	
O=C1C(=O)c2c(nc3ccc4ccccc4n23)-c2ccccc21	653813140	BJPBQFSTOVAFAM-UHFFFAOYSA-N	298.301	3.534	10	1	CHCF	
CCCN1Cc2cccc3c2[C@@H](Cc2ccc(O)c(O)c2-3)C1	27559775	TYMCQRFZGGPVHD-AWEZNQCLSA-N	295.382	3.630	10	1	CHCF	
CC[C@@H](/N=N/c1ccccc1[N+](=O)[O-])[c-]1ccc(=O)cc1	169691792	ZLZUKNRQXOLFMC-PHODEOQFSA-N	284.295	3.909	10	1	CHCF	
CC[N+](C)(C)c1ccc(/C=C/c2ccncc2)cc1	36381160	FUQAMHWHQLPRDB-AATRIKPKSA-N	253.369	3.839	10	1	CHCF	
C[C@@H](NCc1ccc(N(C)C)cc1)[C@H]1C[C@@H]2CC[C@H]1C2	169687983	YNJMJDGETDJAPG-NYCLONFESA-N	272.436	3.667	10	1	CHCF	
Nc1cccc(-c2cccnc2NCc2ccccc2O)c1	621430364	RAADBOGMVDXTJT-UHFFFAOYSA-N	291.354	3.649	10	1	CHCF	
C[C@@]12CC[C@H]3c4ccc(O)c(O)c4CC[C@@H]3[C@@H]1CCC2=O	33963989	XQZVQQZZOVBNLU-MMNXLFCMSA-N	286.371	3.523	10	1	CHCF	endogenous,world
COc1cc([C@H]2C[C@@H](c3ccccc3O)N=N2)ccc1O	169686758	KHERWPKMPPANRP-OLZOCXBDSA-N	284.315	3.745	10	1	CHCF	
CCCCn1c(C)ccc1-c1ccc(S(C)(=O)=O)cc1	29389250	OUUDUJHEKZLJJC-UHFFFAOYSA-N	291.416	3.667	10	1	CHCF	
CC1=NN(C(=O)c2ccccc2C)[C@H](c2ccccc2O)C1	71340751	WUFOBRRIKKZNFY-INIZCTEOSA-N	294.354	3.664	10	1	CHCF	
Cn1c(O)c(/N=N/c2ccc([N+](=O)[O-])cc2)sc1=S	169692011	PZBBBTQCZFZOTL-VAWYXSNFSA-N	296.333	3.845	10	1	CHCF	
CN1CCOC(O)=C1N=Nc1cc(Cl)ccc1Cl	299812977	HRNGHKNLUYQGPB-UHFFFAOYSA-N	288.134	3.724	10	1	CHCF	
CC(=O)c1sc(/N=N/Cc2ccccc2O)nc1C	169688478	YDUZUZPBUOTKLI-JQIJEIRASA-N	275.333	3.644	10	1	CHCF	
CCc1ccc(CC)n1-c1c(N)cccc1Br	587937106	OFUYOAGRUMINKY-UHFFFAOYSA-N	293.208	3.947	10	1	CHCF	
CC(C)[C@H](N)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1	587259106	QEZHUVNWUMNDST-INIZCTEOSA-N	296.374	3.593	10	1	CHCF	
O=C(O)c1ccc2c3c1[C@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@@H]21	4597550	ZEDIDHRZHFKNMT-SYQHCUMBSA-N	293.366	3.538	10	1	CHCF	
CCCn1cc2c3c(cccc31)[C@H]1C=C(C)CN(C)[C@H]1C2	17127034	BHVLXRUVIPEIKP-AEFFLSMTSA-N	280.415	3.951	10	1	CHCF	
CN(C)c1ccc(/C=C/c2ccc3c(c2)OCO3)cc1	1560529	VXOMOBWFOWHCGU-ONEGZZNKSA-N	267.328	3.652	10	1	CHCF	
O=c1c(N=Nc2ccccc2)c[nH]n1-c1ccccc1	299849377	NRYKBUOQTITJGB-UHFFFAOYSA-N	264.288	3.581	10	1	CHCF	
COc1c(O)c2c(c3ccc4ccccc4c13)CCN(C)C2	13365968	CBZPNEPYJIGFQZ-UHFFFAOYSA-N	293.366	3.695	10	1	CHCF	
CC(C)c1cc(C(=O)/N=N/c2c(O)[nH]c3ccccc23)[nH]n1	103962328	VKHXEAOGXKDARK-FMQUCBEESA-N	297.318	3.644	10	1	CHCF	
Cc1ccccc1[C@@H]1Cc2c(C)cc(C)c(O)c2[C@H]1N	29570555	DBOVGFCMRIINHH-RDJZCZTQSA-N	267.372	3.657	10	1	CHCF	
Cc1ccc(C=C2C=C(c3ccccc3)OC2=O)cc1	1857742287	INPHSKFPFRVDJE-UHFFFAOYSA-N	262.308	3.976	10	1	CHCF	
Oc1ccc(-c2cn3c(n2)sc2ccccc23)cc1O	27309679	AMIPQCVMASDKMK-UHFFFAOYSA-N	282.324	3.627	10	1	CHCF	
Oc1ccccc1-c1ccc2c(O)c(O)ccc2c1	53313099	RWWQPVZVAFOAAZ-UHFFFAOYSA-N	252.269	3.624	10	1	CHCF	
COC(=O)c1ccc2cc(-c3ccc(O)c(O)c3)ccc2c1	473113522	IZWPFCNZIHDPAI-UHFFFAOYSA-N	294.306	3.705	10	1	CHCF	
O=C1Nc2ccc(F)cc2/C1=C/c1c[nH]c2ccc(F)cc12	73167709	SJTJATCTDIBIOJ-RZNTYIFUSA-N	296.276	3.939	10	1	CHCF	
C[C@@H]1[C@@H](c2ccc(O)cc2)c2cc(O)c(O)cc2C[C@H]1C	238741558	KVQNZHBGJXIMPI-DDBGAENHSA-N	284.355	3.764	10	1	CHCF	
c1ccc2c(N=NC3=C4CCCN4CCC3)nncc2c1	254005601	JFWIKLDJHSDSDP-UHFFFAOYSA-N	279.347	3.815	10	1	CHCF	
CNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)c1C	205493127	KSOTYGSPFVAQRD-UHFFFAOYSA-N	290.366	3.812	10	1	CHCF	
COc1ccc2c(c1)CN1CCCc3ccccc3[C@H]1N2C	169294484	YXJMJZAPADMXJF-IBGZPJMESA-N	294.398	3.592	10	1	CHCF	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)c1ccc(O)c(O)c1	27313704	VIZHCCFSGRDXCX-FFSVYQOJSA-N	292.375	3.715	10	1	CHCF	
O=C(O[C@H]1CC[C@H]2CCCC[C@@H]2C1)c1ccc(O)c(O)c1	27311075	DWTAGHYCIDBCFV-BZPMIXESSA-N	290.359	3.614	10	1	CHCF	
FC(F)(F)c1ccnc(/N=N/Cc2ccccc2)n1	169720491	DXPBOGSQAPSNKS-HTXNQAPBSA-N	266.226	3.779	10	1	CHCF	
CCCN(CCc1ccc(O)c(O)c1)Cc1ccccc1	169323510	FYAJIOQGGLYYQT-UHFFFAOYSA-N	285.387	3.553	10	1	CHCF	
CC[C@H](/N=N/c1ccccc1[N+](=O)[O-])[c-]1ccc(=O)cc1	169691793	ZLZUKNRQXOLFMC-CMTMBAJVSA-N	284.295	3.909	10	1	CHCF	
Cc1cc(C)c2c(c1O)[C@H](N)[C@@](C)(c1ccccc1)C2	26161569	MOSNTSYUHVFBDH-ZWKOTPCHSA-N	267.372	3.523	10	1	CHCF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)c(O)ccc12	70454958	BPLLXEHFWRSRLV-UHFFFAOYSA-N	292.290	3.801	10	1	CHCF	biogenic,in-vitro
Oc1ccc(CCc2cc3c4c(cccc4n2)CC3)cc1O	587215116	BOYZZSZTBCJYGD-UHFFFAOYSA-N	291.350	3.530	10	1	CHCF	
CCNC(=O)c1c(O)csc1Nc1ccc(C)c(C)c1	169730420	LGYQWPMFWJJYAL-UHFFFAOYSA-N	290.388	3.564	10	1	CHCF	
Oc1ccc(-c2ccc3c(O)c(O)ccc3c2)cc1	53295787	QITMFUODTWDCNN-UHFFFAOYSA-N	252.269	3.624	10	1	CHCF	
CC(C)CCn1ccc2c(Oc3ccc(N)cc3)ncnc21	95556458	OQCBNUNUIKGEJR-UHFFFAOYSA-N	296.374	3.852	10	1	CHCF	
CCCc1c(O)ccc2c1O[C@H](CCCN=[N+]=[N-])CC2=O	587473547	XIVUNXFJCWCDII-SNVBAGLBSA-N	289.335	3.769	10	1	CHCF	
Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)c(O)c2)cc1	96930195	HDKAWODVIYSFHR-UHFFFAOYSA-N	294.306	3.843	10	1	CHCF	
C[C@@H](/N=N/c1nc(C(=O)O)cs1)c1ccccc1	169689131	LAZUJBGQYWSSOT-AWZIEEHFSA-N	261.306	3.686	10	1	CHCF	
C[C@@]12CC[C@H]3c4ccc(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O	33587910	XQZVQQZZOVBNLU-WKZPIUISSA-N	286.371	3.523	10	1	CHCF	endogenous,world
Cc1ccc2oc(=O)c3c4cc(O)c(O)c(C)c4oc3c2c1	8679954	HDOCIUMHIVNIHO-UHFFFAOYSA-N	296.278	3.720	10	1	CHCF	
CN1CCc2cccc3c2[C@@H](C1)CN3c1ccc(F)cc1	28013878	SVMZEPNYJCPPQZ-AWEZNQCLSA-N	282.362	3.549	10	1	CHCF	
Cc1cc(C)c2c(c1O)[C@@H](N)[C@@](C)(Cc1ccccc1)C2	26165543	HPSFKDGQHNQPQR-MOPGFXCFSA-N	281.399	3.814	10	1	CHCF	
CC(C)=CCC/C(C)=C\COC(=O)c1ccc(O)c(O)c1	27311172	OVDDPLULMGGUFM-LCYFTJDESA-N	290.359	3.947	10	1	CHCF	
CC(C)c1cc(C(=O)N=Nc2c(O)[nH]c3ccccc23)n[nH]1	617960086	VKHXEAOGXKDARK-UHFFFAOYSA-N	297.318	3.644	10	1	CHCF	
COc1cc(C)c2c(c1)Oc1c(C)cc(O)c(O)c1O2	14589505	GIIGLBQYTBCXSM-UHFFFAOYSA-N	274.272	3.621	10	1	CHCF	
CCCCCc1cc(O)cc(O)c1[C@H]1CCCCN1	2356284019	KQXIINHGEFVRLD-CQSZACIVSA-N	263.381	3.645	10	1	CHCF	
CN(C)c1ccc(/C=C2\CCc3cc(N)ccc32)cc1	36381217	PRVJJCNRSTYCQP-SDNWHVSQSA-N	264.372	3.822	10	1	CHCF	
[N-]=[N+]=N[C@@H]1C(=O)N(C2CCCCC2)[C@@H]1/C=C/c1ccccc1	72139769	HGSHEAGLJXKZRU-OEPMCUGXSA-N	296.374	3.922	10	1	CHCF	
Oc1cc(F)ccc1CNc1cc2ccccc2cn1	621430183	KNDDONIDASYWHY-UHFFFAOYSA-N	268.291	3.692	10	1	CHCF	
Cc1ccc(/N=N/N(C)[C@H](C)[C@@H](O)Cc2ccccc2)cc1	1649535	VVNKOIGMSSUKMZ-RPWDYSMBSA-N	297.402	3.918	10	1	CHCF	
O=C(O)[C@H]1Nc2c(Cl)cc(Cl)cc2[C@@H]2C=CC[C@H]12	169298819	CBSRXMMJHDMLKI-LWINAJNOSA-N	284.142	3.532	10	1	CHCF	
CN(C)c1ccc(/C=C/c2c[n+](C)cc3ccccc23)cc1	36382706	JDHLJADSQOHACH-DHZHZOJOSA-N	289.402	3.901	10	1	CHCF	
O=C(/N=N/c1c(O)[nH]c2ccccc12)c1ccccc1	100704063	CGIXLJUTDQIFLF-ISLYRVAYSA-N	265.272	3.798	10	1	CHCF	
CCCCCN(CCC)CCc1ccc(O)c(O)c1	169318208	MGUHHRMFUSQKBT-UHFFFAOYSA-N	265.397	3.543	10	1	CHCF	
Cc1cc2oc(=O)c3c4cc(O)c(O)cc4oc3c2cc1C	215852078	FZKIQOLLUVPXLB-UHFFFAOYSA-N	296.278	3.720	10	1	CHCF	
O=C1Nc2ccccc2C1=Cc1c[nH]c2ccc(F)cc12	1857628608	BQDHYCNVLYFYRZ-UHFFFAOYSA-N	278.286	3.800	10	1	CHCF	
CN(N=Nc1ccccc1C(=O)O)C1CCCCC1	256625236	FPKJRBVFBANSRV-UHFFFAOYSA-N	261.325	3.648	10	3	CHCF	
O=c1cc(/N=N/c2cccc(Cl)c2)cccc1O	1857753391	RIQYXQFBLKLHFD-FOCLMDBBSA-N	260.680	3.821	10	1	CHCF	
Oc1csc(/N=N/Cc2ccc(Cl)cc2)n1	169723075	MWKBSAYARBSHAB-WYMLVPIESA-N	253.714	3.786	10	1	CHCF	
CN1CCC(=C2c3ccccc3CCn3cccc32)CC1	26396977	GLILMEKKDFAGIW-UHFFFAOYSA-N	278.399	3.572	10	1	CHCF	
CC1=NN(c2ccccc2)C(=O)[C@H]1N=Nc1ccccc1C	263591807	OUJUIWKZTHFKTI-INIZCTEOSA-N	292.342	3.870	10	3	CHCF	
CCn1c(/C=C2/C(=O)Nc3ccccc32)nc2ccccc21	1772649499	VEXJBUQMHUILKF-ACCUITESSA-N	289.338	3.549	10	1	CHCF	
Cc1cc(O)c2c(c1)[C@H]1[C@@H](C(C)C)CC[C@@]1(C)C(=O)C2=O	28526460	QFWYTIPOYFVUKA-PZDGAKPMSA-N	286.371	3.622	10	1	CHCF	
C[C@H](NCc1cc2ccccc2[nH]1)c1ccccc1O	653697641	DBGAOETVMWZGHZ-LBPRGKRZSA-N	266.344	3.724	10	1	CHCF	
O=C(O[C@@H]1CC[C@@H]2CCCC[C@H]2C1)c1ccc(O)c(O)c1	253639364	DWTAGHYCIDBCFV-SGMGOOAPSA-N	290.359	3.614	10	1	CHCF	
[N-]=[N+]=NCCNc1c2c(nc3ccccc13)CCCC2	225586270	ANJRGTMSMVLPLB-UHFFFAOYSA-N	267.336	3.836	10	1	CHCF	in-vitro
Cc1ccc(/N=N/N(C)[C@@H](C)[C@H](O)Cc2ccccc2)cc1	5822955	VVNKOIGMSSUKMZ-UQOLYHHISA-N	297.402	3.918	10	1	CHCF	
Cc1nc(-c2ccccc2)cc2c1C(=O)c1ccccc1C2=O	96934752	QDPICAXDBSWXBF-UHFFFAOYSA-N	299.329	3.832	10	1	CHCF	
Oc1ccc(-c2ccc3c(O)cccc3c2)cc1O	73158592	JCFBNGSXRYIOLO-UHFFFAOYSA-N	252.269	3.624	10	1	CHCF	
CCOC(=O)c1c(O)csc1Nc1ccc(C)c(C)c1	169730437	YNDTZCSNXCYYRC-UHFFFAOYSA-N	291.372	3.991	10	1	CHCF	
Cc1ccc(C)c2c1N[C]1C(=C2N)CCN1c1ccccc1	2356810332	KGFIOLIUGLPWRM-UHFFFAOYSA-N	290.390	3.799	10	1	CHCF	
Cc1nn(-c2ccccc2)c(N)c1/N=N/c1cccnc1	101477908	XYRDIWDOQWEVRC-VHEBQXMUSA-N	278.319	3.573	10	1	CHCF	
CC[C@@]1(c2cc(C)ccc2O)NCCc2ccc(F)c(C)c21	962086788	AKCVEGOHUBOMBB-IBGZPJMESA-N	299.389	3.947	10	1	CHCF	
COc1cc(/N=N/c2ccc(O)cc2)cc(OC)c1	95563445	OBNOEIMWOLWCPS-FOCLMDBBSA-N	258.277	3.825	10	1	CHCF	
CCc1ccn2c3c(c(C)c2c1)C(=O)c1ccccc1C3=O	82157949	ZFBRVTDMLPWHAF-UHFFFAOYSA-N	289.334	3.586	10	1	CHCF	
O=C(O)c1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3C[C@@H]1CC=C[C@H]21	5580349	IMJRVLOUNFCYRI-JURCDPSOSA-N	293.366	3.538	10	1	CHCF	
Cc1ccc(C)n1-c1cccc(Br)c1[N+](=O)[O-]	587935502	BEEUDOHUWYQDDY-UHFFFAOYSA-N	295.136	3.765	10	1	CHCF	
Cc1cnc2[nH]c(CCCCCCN=[N+]=[N-])nc2c1	587260345	RQKSMUDIHCPFKB-UHFFFAOYSA-N	258.329	3.680	10	1	CHCF	
COC(=O)c1sc2nc(C)c(-c3ccccc3)cc2c1N	1857561923	XSNLNPIQUXUUCG-UHFFFAOYSA-N	298.367	3.641	10	1	CHCF	
CN1C=C2Sc3cccc(N)c3N=C2c2ccccc21	377825232	RQLLYMJOWYJKDY-UHFFFAOYSA-N	279.368	3.787	10	1	CHCF	
Cc1ccc(C(=O)NC2CCCCC2)cc1/N=N/N(C)C	17217802	FXHSCNZIZTUXTM-VHEBQXMUSA-N	288.395	3.618	10	1	CHCF	
C/C(=C\c1ccc(N(C)C)cc1)c1cc(O)cc(O)c1	40950902	NEICYFZPWIYMDP-XYOKQWHBSA-N	269.344	3.724	10	1	CHCF	
COc1cc(N=Nc2ccccc2C(=O)O)ccc1O	253960931	CZGWCKMLZNHPDG-UHFFFAOYSA-N	272.260	3.514	10	1	CHCF	
CN1c2ccccc2CN2CCc3c([nH]c4ccccc34)[C@H]21	195365459	NRPJNCRKRUUPEY-IBGZPJMESA-N	289.382	3.675	10	1	CHCF	
CCCN1Cc2cccc3c2[C@H](Cc2ccc(O)c(O)c2-3)C1	27559777	TYMCQRFZGGPVHD-CQSZACIVSA-N	295.382	3.630	10	1	CHCF	
CCCCN(CCCC)[C@H](C)Cc1ccc(O)c(O)c1	169322901	ZTBWZEYPHSZMEV-CQSZACIVSA-N	279.424	3.931	10	1	CHCF	
O=Cc1ccccc1/N=N/c1ccccc1C(=O)O	238757851	QFAYRADPEMTMRF-FOCLMDBBSA-N	254.245	3.613	10	1	CHCF	
Oc1ccc2cc(-c3ccc(O)c(O)c3)sc2c1	13472835	YOQBIOFOMPHWKI-UHFFFAOYSA-N	258.298	3.685	10	1	CHCF	
O=c1oc2c(Cl)c(Cl)ccc2c2cc(O)c(O)cc12	25963787	FCRQLOVPMZBSNS-UHFFFAOYSA-N	297.093	3.664	10	1	CHCF	
Cc1cc(C)c2c(c1O)[C@@H](N)[C@](C)(Cc1ccccc1)C2	26165539	HPSFKDGQHNQPQR-RTBURBONSA-N	281.399	3.814	10	1	CHCF	
COc1ccc(/N=N\Cc2ccc(O)c(F)c2)cc1	169719951	YCDGCMZFQLJQCV-MSUUIHNZSA-N	260.268	3.824	10	1	CHCF	
CCCc1c(O)ccc2c1O[C@@H](CCCN=[N+]=[N-])CC2=O	587473546	XIVUNXFJCWCDII-JTQLQIEISA-N	289.335	3.769	10	1	CHCF	
CCCCC[C@@H](C)OC(=O)C=Cc1ccc(O)c(O)c1	2356465969	NCSRSZJMEGATGP-GFCCVEGCSA-N	278.348	3.623	10	1	CHCF	
N=C1CCc2ccccc2[C@@H](Cc2ccccc2)C1=O	169728252	YJJVBSCYMFTGJO-MRXNPFEDSA-N	263.340	3.548	10	1	CHCF	
CN(C)c1ccc(-c2nc3ccc(O)cc3s2)cc1	13522723	WDXCWXZECJHKRF-UHFFFAOYSA-N	270.357	3.735	10	1	CHCF	
CN(C)c1ccc(/C=C/c2cc3ccccc3c[n+]2C)cc1	36381177	DGTUGOGXUSZZNI-UHFFFAOYSA-N	289.402	3.901	10	1	CHCF	
c1ccc(CCn2c3c(c4ccccc42)CNCCC3)cc1	1772585130	ADDBZSDFPYZCRV-UHFFFAOYSA-N	290.410	3.920	10	1	CHCF	
CCOc1ccc(C/N=N/c2ccccn2)cc1OC	169690724	BPWNFVKENOCKOF-ISLYRVAYSA-N	271.320	3.773	10	1	CHCF	
Cc1ccnc2[nH]c(CCCCCCN=[N+]=[N-])nc12	587260620	WIHFCAMQTAMYMS-UHFFFAOYSA-N	258.329	3.680	10	1	CHCF	
CCC(CC)(c1ccc(O)cc1)c1ccc(O)c(O)c1	1772610839	ZRDAAOBPIXJTTG-UHFFFAOYSA-N	272.344	3.910	10	1	CHCF	
Cc1nc(/N=N/Cc2ccc3c(c2)OCO3)sc1C	169689052	VAJKNAZGGMHXOM-JQIJEIRASA-N	275.333	3.773	10	1	CHCF	
Oc1ccc(Br)cc1C/N=N/c1ccccn1	169690077	RNYDIIGZRWWLQC-FOCLMDBBSA-N	292.136	3.834	10	1	CHCF	
CCC[C@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@@H]12	13554740	XFIGYHUNCNSWNJ-YRGRVCCFSA-N	257.333	3.639	10	1	CHCF	
CC(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(=O)c1ccc(O)c(O)c1	27313716	VIZHCCFSGRDXCX-RBOXIYTFSA-N	292.375	3.715	10	1	CHCF	
CCCN(CCC)C[C@@H]1CCCc2cc(O)c(O)cc21	29211122	AEOLJEWXBSPTMU-AWEZNQCLSA-N	277.408	3.640	10	1	CHCF	
O=C1c2ccccc2C(=O)c2c1cnc1ccc(Cl)cc21	73224616	QWGMBMNPELZXCS-UHFFFAOYSA-N	293.709	3.664	10	1	CHCF	
Nc1ccccc1-c1cccnc1NCc1ccccc1O	621430193	LGQOGWBCEBBJHQ-UHFFFAOYSA-N	291.354	3.649	10	1	CHCF	
CCc1coc2c1C(=O)C(=O)c1cc(C)c(C)cc1-2	1772622534	GJMNSIRRQPVNMB-UHFFFAOYSA-N	254.285	3.505	10	1	CHCF	
CC1(C)CCC[C@]2(C)c3ccc(O)c(O)c3C(=O)C[C@@H]12	15114192	LTZAECKOXUCKGJ-SUMWQHHRSA-N	274.360	3.768	10	1	CHCF	
O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccccc1O	617995258	FSSFZQBAHGKEQZ-UHFFFAOYSA-N	281.271	3.503	10	1	CHCF	
C=C1C=C(C)n2nc(N)c(N=Nc3ccccc3)c2N1	958004503	GUXBGIAJIUXCNW-UHFFFAOYSA-N	266.308	3.681	10	1	CHCF	
CO[C@@H]1O[C@@]2(OC)C[C@H]3CCC[C@H](C)[C@@]3(C)CC2=C1C	238770212	ULLGAWINVRQDPA-XJCYIECOSA-N	280.408	3.885	10	1	CHCF	
CCCCCN(CCCC)CCc1ccc(O)c(O)c1	169323503	XGKQVCPHEROWPY-UHFFFAOYSA-N	279.424	3.933	10	1	CHCF	
CC1=NN(C(=O)c2ccccc2C)[C@@H](c2ccccc2O)C1	71340752	WUFOBRRIKKZNFY-MRXNPFEDSA-N	294.354	3.664	10	1	CHCF	
CC(C)CNCc1cc(-c2ccc(F)cc2)ccc1O	14884220	UZHMLQNYXQKIRV-UHFFFAOYSA-N	273.351	3.944	10	1	CHCF	
Oc1ccc2nn[nH]c2c1/N=N/c1ccc(Cl)cc1	653754365	ZPDHRKGTEYMDQZ-JQIJEIRASA-N	273.683	3.732	10	1	CHCF	
Cc1ccc2cnc(NCc3ccccc3O)cc2c1	621430189	KYCMVZPECWHBTB-UHFFFAOYSA-N	264.328	3.861	10	1	CHCF	
Cn1cc(C(=O)Cc2ccccc2)cc1/C=C/CCN=O	169717933	VZNXTJITBRATQL-WEVVVXLNSA-N	282.343	3.620	10	1	CHCF	
CC1=C(C)[C@H]2CC(=O)c3cc(O)c(O)cc3[C@]2(C)CC1	13384393	OAGDPGIQCLITJR-SJKOYZFVSA-N	272.344	3.688	10	1	CHCF	
C[C@@H](/N=N/c1nc2ccccc2s1)c1ccncn1	169693955	DSGKJLLJNZHNFF-KWMNCDDFSA-N	269.333	3.931	10	1	CHCF	
CC1=NN(C(=O)c2ccccc2)[C@@H](c2cccc(C)c2O)C1	71410465	GXBNYSSRGIAGID-MRXNPFEDSA-N	294.354	3.664	10	1	CHCF	
CC(=O)c1ccc(NCc2c(O)ccc3c2CCCO3)cc1	28013773	NACCLJJBUFJRFO-UHFFFAOYSA-N	297.354	3.532	10	1	CHCF	
Oc1csc(/N=N/Cc2cccc(Br)c2)n1	169723081	HBSBMTKFUMGTAC-WYMLVPIESA-N	298.165	3.895	10	1	CHCF	
C[C@H]1C[C@@H](CCCCCCc2cccc(O)c2O)OC1=O	27717713	QICKPTMIUFHENI-GXTWGEPZSA-N	292.375	3.542	10	1	CHCF	
CN(Cc1ccccc1)/N=N/c1ccc(C(=O)O)cc1	1559455	MBZDFRQDGNXUKS-WUKNDPDISA-N	269.304	3.516	10	1	CHCF	
COc1ccc(O)c(O)c1Cc1cccc2ccccc12	26165876	PQDJZMOZQMHPRX-UHFFFAOYSA-N	280.323	3.850	10	1	CHCF	
CC1=NN(c2ccccc2)C(=O)[C@@H]1N=Nc1ccc(C)cc1	254017511	MZPVWOCTNZRDJS-MRXNPFEDSA-N	292.342	3.870	10	3	CHCF	
CN(C)c1ccc(/C=C/c2cnnc3ccccc23)cc1	36381097	IURUCRXMZLOAEN-JXMROGBWSA-N	275.355	3.866	10	1	CHCF	
Nc1ccc(Cn2c(O)cc3ccc(Cl)cc32)cc1	957601961	GWDXVMAUZYFKCE-UHFFFAOYSA-N	272.735	3.631	10	1	CHCF	
OC(=C\CCc1ccc(O)cc1)/C=C/c1ccc(O)c(O)c1	238789790	AUYBBTGQYXQIFK-AHLDUNNQSA-N	298.338	3.891	10	1	CHCF	
O=C1c2ccccc2C(=O)c2nc3ccc(Cl)cc3cc21	1628664	ORUMBAHZOHDEJN-UHFFFAOYSA-N	293.709	3.664	10	1	CHCF	
COc1ccc(CCCCc2ccc(O)c(O)c2)cc1	28896205	RJNSBIVNUQEMGI-UHFFFAOYSA-N	272.344	3.672	10	1	CHCF	
CN(C)c1ccc(Cn2ccc3ccccc32)cc1	36381216	NUUVRWKOFHOJAC-UHFFFAOYSA-N	250.345	3.756	10	1	CHCF	
Cn1nc(-c2ccc(CN=[N+]=[N-])o2)c2ccccc21	82156836	FLIMQJMRZJWOSP-UHFFFAOYSA-N	253.265	3.644	10	1	CHCF	
C[C@@H](/N=N/c1ccc(Cl)nn1)c1ccccc1O	169693210	XIPKOGWQWWGIHV-JPPOUJTBSA-N	262.700	3.681	10	1	CHCF	
Oc1ccc(-c2ccccc2-c2ccc(O)c(O)c2)cc1O	95587011	PULNQXHWGZHAJN-UHFFFAOYSA-N	294.306	3.843	10	1	CHCF	
O=C(O)c1ccc(/N=N/Cc2ccc(F)c(F)c2)cc1	169688087	ARHMZWNRRHIBER-ISLYRVAYSA-N	276.242	3.947	10	1	CHCF	
O=C(O)c1ccc(N=Nc2c(O)[nH]c3ccccc23)cc1	253966780	OWTAUHUKDHBIIV-UHFFFAOYSA-N	281.271	3.987	10	1	CHCF	
CCCCCCN(C)/N=N/c1ccc(C(=O)O)cc1	26001070	RLOOWKRHNNTPQK-FOCLMDBBSA-N	263.341	3.896	10	1	CHCF	
CN(C)/N=N\c1ccnc2cc(Br)ccc12	169314484	XABWXNQMQIIBBA-PFONDFGASA-N	279.141	3.558	10	1	CHCF	
Oc1ccc2c(c1CNC1CCCCC1)CCCC2	45302455	FFRIHUYGDVBLNB-UHFFFAOYSA-N	259.393	3.693	10	1	CHCF	
Oc1c(CNc2ccccc2)ccc2cccnc12	653798368	BBIQHABIFNOULT-UHFFFAOYSA-N	250.301	3.553	10	1	CHCF	
c1ccc2nc3c(cc4c5c(cccc53)CCO4)nc2c1	72110321	GYEBIAMPHKIJOQ-UHFFFAOYSA-N	272.307	3.871	10	1	CHCF	
O=C(O)c1ccc2c3c1[C@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@H]21	4597551	ZEDIDHRZHFKNMT-MQYQWHSLSA-N	293.366	3.538	10	1	CHCF	
O=C(N=Nc1c(O)[nH]c2ccccc12)c1cccs1	299813202	GGUYFOYPKJFLOG-UHFFFAOYSA-N	271.301	3.859	10	1	CHCF	
CC(=O)Nc1ccc(/N=N/c2ccc(O)cc2)cc1	101533593	DXKBMLFQENYTOP-WUKNDPDISA-N	255.277	3.766	10	1	CHCF	
Oc1[nH]nc(-c2ccc(F)cc2)c1/N=N/c1cccnc1	169307455	GCECJHULGNNTGF-HTXNQAPBSA-N	283.266	3.732	10	1	CHCF	
C[C@H](/N=N/c1nc2ccccc2s1)c1ccncn1	169693956	DSGKJLLJNZHNFF-AVCRYHLVSA-N	269.333	3.931	10	1	CHCF	
c1ccc2c(NCCc3c[nH]cn3)c3ccccc3nc2c1	20060119	IOJIGLTVNAOQMW-UHFFFAOYSA-N	288.354	3.766	10	1	CHCF	
CCCSC(=S)NCc1c[nH]c2ccccc12	28650783	CSQCRTKMKCKTNR-UHFFFAOYSA-N	264.419	3.686	10	1	CHCF	
c1ccc(Nc2n[n+](-c3ccccc3)nc3ccccc23)cc1	367554	XVBIKXNTJCXANZ-UHFFFAOYSA-N	299.357	3.650	10	1	CHCF	
CCNCCCNc1c2ccccc2nc2ccccc12	5807764	SJXFQZMCGNYZEP-UHFFFAOYSA-N	279.387	3.800	10	1	CHCF	
O=C(O)c1ccc2cc(-c3ccc(O)c(O)c3)ccc2c1	473111991	CFTCQFHZEGDKBL-UHFFFAOYSA-N	280.279	3.616	10	1	CHCF	
C/N=N/Nc1ccc2ncnc(N(C)c3ccccc3)c2c1	13527525	JROZUEGHQKCIHO-UHFFFAOYSA-N	292.346	3.807	10	1	CHCF	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N\c1ccccc1	102732549	XCKGFJPFEHHHQA-BQASMSSTSA-N	278.315	3.562	10	1	CHCF	
CCCN(CCc1ccccc1)CCc1ccc(O)c(O)c1	33852717	MRIDNSCAXRTEDV-UHFFFAOYSA-N	299.414	3.595	10	1	CHCF	
Cc1ccc(C(=O)N[C@H]2CCc3c(C)cc(C)c(O)c32)cc1	26149696	UWBIMEQNIHWELF-INIZCTEOSA-N	295.382	3.735	10	1	CHCF	
Oc1ccc(CC[C@H](O)CC/C=C/c2ccccc2)cc1O	15112771	OELWYQGRQUQQPD-IOMDMTNGSA-N	298.382	3.885	10	1	CHCF	endogenous,in-man
C[C@@]12CC[C@@H]3c4ccc(O)c(O)c4CC[C@H]3[C@H]1CCC2=O	261494684	XQZVQQZZOVBNLU-LZDVPDMXSA-N	286.371	3.523	10	1	CHCF	endogenous,world
c1ccc(N=Nc2ccc(C3=NCCO3)cc2)cc1	255983516	KNELIOTUPCHJCS-UHFFFAOYSA-N	251.289	3.879	10	3	CHCF	
Cc1cc(C)c2c(c1O)[C@H](N)[C@](C)(c1ccccc1)C2	26161561	MOSNTSYUHVFBDH-ROUUACIJSA-N	267.372	3.523	10	1	CHCF	
CC1=NN(c2c3ccccc3nc3ccccc23)C(=O)C1	49052447	BXYXVORLOAZPLN-UHFFFAOYSA-N	275.311	3.501	10	1	CHCF	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)c1ccc(O)c(O)c1	34397128	VIZHCCFSGRDXCX-AXAPSJFSSA-N	292.375	3.715	10	1	CHCF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1C[C@H](C)CC2	95554973	WGZSNPJOTXZUBC-SECBINFHSA-N	280.323	3.759	10	1	CHCF	
O=C(O)c1ccc2c3c1[C@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21	4597553	ZEDIDHRZHFKNMT-CRWXNKLISA-N	293.366	3.538	10	1	CHCF	
O=C(O)c1ccc(/N=N/Cc2cccc3nccnc23)cc1	169693823	KJPMVRLTWGPMBO-FMQUCBEESA-N	292.298	3.612	10	1	CHCF	
O=[N+]([O-])c1ccc(C/N=N/c2nc3ccccc3[nH]2)cc1	169727999	JXVOCUITFPJRRX-OBGWFSINSA-N	281.275	3.755	10	1	CHCF	
C[C@H](/N=N/c1ccccc1[N+](=O)[O-])[c-]1ccccc1=O	169700617	NSZDFXQMJPDXSP-OGNJIVFWSA-N	270.268	3.519	10	1	CHCF	
CC1(C)[C@H]2CC[C@]1(C)[C@@H](NCc1ccccc1O)C2	16275938	AVTKPBRAYCSVAB-JLJPHGGASA-N	259.393	3.697	10	1	CHCF	
O=c1c(-c2cccc(Cl)c2)coc2cc(O)c(O)cc12	96177630	SXXHDZJXVFGBFC-UHFFFAOYSA-N	288.686	3.525	10	1	CHCF	
CC(C)=CCC[C@H](C)c1ccc(C)c(CNCCO)c1O	299823839	BDAJGVRRMJVUJG-AWEZNQCLSA-N	291.435	3.632	10	1	CHCF	
O=C1Nc2ccccc2/C1=C\c1ccc(N2CCCC2)cc1	6346826	GPIVAXYAJQADBC-GHRIWEEISA-N	290.366	3.780	10	1	CHCF	
COc1ccc2c(c1)C(=O)C(=O)[C@@H]1C(C)(C)CCC[C@]21C	1857634799	IFHCFEYVKNKPQI-SJLPKXTDSA-N	286.371	3.545	10	1	CHCF	
NC(=O)/N=N\c1c2nc3ccccc3[nH]c-2c2ccccc12	13687335	LPQKAXFFRAGYLV-MRCUWXFGSA-N	289.298	3.983	10	1	CHCF	
O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2[C@@H]2C=CC[C@H]12	169304795	CBCFDRNSQSSDPC-LWINAJNOSA-N	284.142	3.532	10	1	CHCF	
CN(Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)CCC2	1857564704	LXIFHRQYJXNBEP-UHFFFAOYSA-N	281.355	3.510	10	1	CHCF	
O=c1cc(-c2ccc(Cl)cc2)oc2c(O)c(O)ccc12	1772618871	INERPRXBFICQAX-UHFFFAOYSA-N	288.686	3.525	10	1	CHCF	
CN1N=C(c2ccc(O)cc2)C[C@H]1c1cccc(Cl)c1	96921823	DSGMXVREKDZDJL-INIZCTEOSA-N	286.762	3.827	10	1	CHCF	
COc1cc(/N=N/c2ccc(O)cc2OC)cc(OC)c1	95563855	GEEGFKZAUUHCHM-WUKNDPDISA-N	288.303	3.833	10	1	CHCF	
COc1c(C)cc2c3c(c(O)c(O)c(C(C)C)c13)CO2	98082332	HIIWHLJTSNFOIH-UHFFFAOYSA-N	274.316	3.584	10	1	CHCF	
Oc1ccc2c(=S)cc(-c3ccco3)oc2c1O	1772624865	ZTLMQPJKGHZVQT-UHFFFAOYSA-N	260.270	3.833	10	1	CHCF	
COc1ccc([C@H](C)/N=N/c2nccnc2Cl)cc1	169694040	XPPUFHNNWXKCEH-AVCRYHLVSA-N	276.727	3.984	10	1	CHCF	
[N-]=[N+]=NCCCCCCc1nc2cccc([N+](=O)[O-])c2[nH]1	587260254	OOULAMBLGTWFKE-UHFFFAOYSA-N	288.311	3.884	10	1	CHCF	
Oc1cc(F)ccc1CNc1nccc2ccccc12	621430255	QREKHVODGLPXIN-UHFFFAOYSA-N	268.291	3.692	10	1	CHCF	
C[C@@H]1C[C@H](CCCCCCc2cccc(O)c2O)OC1=O	27717720	QICKPTMIUFHENI-OCCSQVGLSA-N	292.375	3.542	10	1	CHCF	
O=C1Nc2ccc(Cl)cc2/C1=C/c1c[nH]c2ncccc12	299835629	MDYGYUXADWPAPA-MLPAPPSSSA-N	295.729	3.709	10	1	CHCF	
CC(=O)CSc1ccc(-n2c(C)ccc2C)cc1	169709106	VQOCPXWGLNYGCL-UHFFFAOYSA-N	259.374	3.775	10	1	CHCF	
COc1ccc2[nH]cc(C=C3C(=O)Nc4ccccc43)c2c1	1857624028	OEJQBEJOXJYPRT-UHFFFAOYSA-N	290.322	3.669	10	1	CHCF	
NC(=O)/N=N/c1c2[nH]c3ccccc3nc-2c2ccccc12	169689579	ZSQRIZDASXOZTC-QZQOTICOSA-N	289.298	3.983	10	1	CHCF	
C[C@@H](NCc1ccc(N(C)C)cc1)[C@H]1C[C@H]2CC[C@@H]1C2	169687984	YNJMJDGETDJAPG-NOVWEMISSA-N	272.436	3.667	10	1	CHCF	
CC(=O)Nc1ccc(C/N=N/c2ccccc2)cc1	169690379	XNFJXWKAJXYVFQ-FBMGVBCBSA-N	253.305	3.929	10	1	CHCF	
Cc1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccccc1O	111491445	QMLOZOJEJRNFAL-ISLYRVAYSA-N	294.314	3.595	10	1	CHCF	
[N-]=[N+]=NC[C@H](O)COc1ccc(Oc2ccccc2)cc1	27312669	RTRKZYDPPSKMTQ-LBPRGKRZSA-N	285.303	3.529	10	1	CHCF	
COC(=O)c1c(O)csc1Nc1ccc(C)c(C)c1	169730425	IPLMWUOQYODXTM-UHFFFAOYSA-N	277.345	3.601	10	1	CHCF	
CC(C)N(/N=N/c1ccc([N+](=O)[O-])cc1)C(C)C	18116077	ZACKTSVIIOMNNP-BUHFOSPRSA-N	250.302	3.712	10	1	CHCF	
O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2[C@@H]2C=CC[C@@H]12	13918913	CBCFDRNSQSSDPC-RWYTXXIDSA-N	284.142	3.532	10	1	CHCF	
O=C(O[C@H]1CC[C@@H]2CCCC[C@@H]2C1)c1ccc(O)c(O)c1	27311066	DWTAGHYCIDBCFV-SCRDCRAPSA-N	290.359	3.614	10	1	CHCF	
Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1O	261159184	QMLOZOJEJRNFAL-UHFFFAOYSA-N	294.314	3.595	10	1	CHCF	
CC(C)c1ccc(C2C(=O)c3ccccc3C2=O)cc1	148906976	ACXYEBDGCHJPON-UHFFFAOYSA-N	264.324	3.973	10	1	CHCF	
CCCCN(CCCC)[C@@H]1CCc2cc(O)c(O)cc2C1	169323529	URMCYYMOTGZKHY-MRXNPFEDSA-N	291.435	3.857	10	1	CHCF	
O=c1cc(-c2ccc(O)c(O)c2)oc2cc3occc3cc12	238748506	WGUBDQQQMOOXJO-UHFFFAOYSA-N	294.262	3.617	10	1	CHCF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCCC2	95557495	KRQPAMFRQMCSHL-UHFFFAOYSA-N	280.323	3.903	10	1	CHCF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](C)C2	95556791	OOVYDGDIAKKCJZ-SECBINFHSA-N	280.323	3.759	10	1	CHCF	
COc1ccc2c(c1)[C@@]1(C)CCCC(C)(C)[C@H]1C(=O)C2=O	1857746341	DOJDTQYNBAJVRC-SJLPKXTDSA-N	286.371	3.545	10	1	CHCF	
Oc1cccc(/C=C/c2ccc3cccc(O)c3n2)c1O	45338680	TZPLPBIPHVADGQ-CSKARUKUSA-N	279.295	3.522	10	1	CHCF	
COc1ccc(O)c(O)c1Cc1ccc2c(c1)CCCC2	26152506	DOXXRSSZNJLGDJ-UHFFFAOYSA-N	284.355	3.576	10	1	CHCF	
COc1cc2c(cc1C)C(=O)[C@@H]1[C@H]3C(C)(C)CCC[C@]31C2=O	38537745	RNGXKCDHAQVJJR-SIXWZSSISA-N	298.382	3.825	10	1	CHCF	biogenic,in-vitro
O=C(O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1)c1ccc(O)c(O)c1	27311063	DWTAGHYCIDBCFV-OUCADQQQSA-N	290.359	3.614	10	1	CHCF	
Nc1nn(-c2ccccc2)c(N)c1/N=N\c1cccc(F)c1	15952568	CEIBCSUDTMIZAD-VXPUYCOJSA-N	296.309	3.591	10	1	CHCF	
Cc1ccccc1[C@@H]1Cc2c(C)cc(C)c(O)c2[C@@H]1N	29570551	DBOVGFCMRIINHH-DOTOQJQBSA-N	267.372	3.657	10	1	CHCF	
O=C1c2ccccc2C(=O)c2c(-c3ccc(F)cc3)coc21	1857636317	RFAKFRFVHNUKKX-UHFFFAOYSA-N	292.265	3.861	10	1	CHCF	
NC(=O)N=Nc1c2nc3ccccc3[nH]c-2c2ccccc12	253916545	LPQKAXFFRAGYLV-UHFFFAOYSA-N	289.298	3.983	10	1	CHCF	
CCCCN(CCCC)[C@@H](C)Cc1ccc(O)c(O)c1	169322899	ZTBWZEYPHSZMEV-AWEZNQCLSA-N	279.424	3.931	10	1	CHCF	
CCOC(=O)[C@H](CCc1ccc(N)cc1)c1ccccc1	71330214	YGGQJVKNEPLKQJ-QGZVFWFLSA-N	283.371	3.548	10	1	CHCF	
Nc1ccc(NC2=NCCC3(CCCCC3)S2)cc1	169308889	YJZWBSFJFLFLNE-UHFFFAOYSA-N	275.421	3.877	10	1	CHCF	
O=C1Nc2ccccc2C1=Cc1c[nH]c2ccccc12	1857624277	XCGXAWJRNVHWAI-UHFFFAOYSA-N	260.296	3.661	10	1	CHCF	
O=c1[nH][nH]c(-c2cccnc2)c1/N=N/c1ccccc1Cl	169723209	DBLNZDPVDYTIQA-HTXNQAPBSA-N	299.721	3.834	10	1	CHCF	
O=C(O)[C@H]1Nc2c(Cl)cc(Cl)cc2[C@@H]2C=CC[C@@H]12	6057276	CBSRXMMJHDMLKI-RWYTXXIDSA-N	284.142	3.532	10	1	CHCF	
N=C1CCc2ccccc2[C@H](Cc2ccccc2)C1=O	169728253	YJJVBSCYMFTGJO-INIZCTEOSA-N	263.340	3.548	10	1	CHCF	
O=C(O)c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3C[C@@H]1CC=C[C@H]21	5580353	IMJRVLOUNFCYRI-NZBPQXDJSA-N	293.366	3.538	10	1	CHCF	
Oc1c(Cl)cccc1C1=NN=C(c2ccc(F)cc2)C1	66079758	YGGASWZINLFWOE-UHFFFAOYSA-N	288.709	3.782	10	1	CHCF	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccccn1	72105391	FMFRNMKWKYRNBL-GDNBJRDFSA-N	297.745	3.541	10	1	CHCF	
Oc1ccc([C@@H]2C[C@@H](c3ccccc3O)N=N2)cc1	169722634	QFHXTJUGSNDMNU-KBPBESRZSA-N	254.289	3.736	10	1	CHCF	
Cc1ccc(C(=O)N[C@@H]2CCc3c(C)cc(C)c(O)c32)cc1	26149689	UWBIMEQNIHWELF-MRXNPFEDSA-N	295.382	3.735	10	1	CHCF	
N=N[C-](Cc1nc2ccccc2[nH]1)c1ccc([N+](=O)[O-])cc1	169693916	POCPNLLPYYYUBO-UHFFFAOYSA-N	294.294	3.625	10	1	CHCF	
Cc1ccc(/N=N\c2c(N)nn3c(C)cc(C)nc23)cc1	13139154	VANUWSFHZLUKQD-HNENSFHCSA-N	280.335	3.652	10	1	CHCF	
Cc1nc2cc(/N=N/c3c(C)noc3C)ccc2[nH]1	5891284	QMZFGPFGLKXBSE-WUKNDPDISA-N	255.281	3.892	10	1	CHCF	
Nc1ccc(Oc2ccc3nc(CC4CC4)[nH]c3c2)cc1	587960331	ZPIVWCYCSJCQAK-UHFFFAOYSA-N	279.343	3.890	10	1	CHCF	
CN(C)c1ccc(/C=C/c2cc(=O)[nH]c3ccccc23)cc1	16979396	CPZAFFXDBILNCO-JXMROGBWSA-N	290.366	3.765	10	1	CHCF	
CN1CCOC(O)=C1/N=N/c1cc(Cl)ccc1Cl	101593409	HRNGHKNLUYQGPB-CCEZHUSRSA-N	288.134	3.724	10	1	CHCF	
Cc1cccc2ccc(C3C(=O)c4ccccc4C3=O)nc12	101863100	YWMFKVAOTFSEGM-UHFFFAOYSA-N	287.318	3.706	10	1	CHCF	
O=NCc1c(O)ccc(-c2ccc(O)c(F)c2)c1Cl	169724839	LJPIWESQQAGJHE-UHFFFAOYSA-N	281.670	3.824	10	1	CHCF	
Cc1ccc(C2=NC(=O)/C(=C/c3ccc(N)cc3)S2)cc1	299840320	UYZVZVJQSGBJEJ-GDNBJRDFSA-N	294.379	3.638	10	1	CHCF	
CCCN1CCc2cc(O)c(O)cc2[C@@H]1Cc1ccccc1	13862854	PEMATAWWKGESSC-KRWDZBQOSA-N	297.398	3.650	10	1	CHCF	
O=C(C(=O)c1cc2ccccc2[nH]1)c1cc2ccccc2[nH]1	1630787	XNSZILUICZBHAK-UHFFFAOYSA-N	288.306	3.715	10	1	CHCF	
O=c1c(-c2cccc(Cl)c2)coc2c(O)c(O)ccc12	28875563	KGASEMKSFXQPPD-UHFFFAOYSA-N	288.686	3.525	10	1	CHCF	
O=C(O)CCc1ccccc1/N=N/c1ccc(C(=O)O)cc1	95561035	KIPMSWHHCNILAT-ISLYRVAYSA-N	298.298	3.817	10	1	CHCF	
COc1ccc(C/N=N/c2ccccc2)cc1OC	169721855	DIMAVDXIYBFTFQ-WUKNDPDISA-N	256.305	3.988	10	1	CHCF	
CC[C@]1(c2cc(C)ccc2O)NCCc2ccc(F)c(C)c21	962086799	AKCVEGOHUBOMBB-LJQANCHMSA-N	299.389	3.947	10	1	CHCF	
Oc1cc(CCc2ccc3ccccc3c2)cc(O)c1O	95588788	RNVWGJBGBNGIOT-UHFFFAOYSA-N	280.323	3.742	10	1	CHCF	
C[C@H]1CCC(=O)N([C@H](CN=[N+]=[N-])Cc2ccccc2)CC1	15937156	POHNUQZTMIEFKS-ZFWWWQNUSA-N	286.379	3.557	10	3	CHCF