smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Nc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1	1535368	TWNMQAOXPGSSPC-UHFFFAOYSA-N	311.425	4.437	10	1	DICF	
Fc1ccccc1N1CCN(/C=C/N=N/c2ccccc2)CC1	42891029	DWIJJMLQKPOYPH-CMSHASNNSA-N	310.376	4.203	10	1	DICF	
O=C1Nc2ccccc2/C1=C/c1c(Cl)[nH]c2ccc(O)cc12	6041121	KUWIIHSTSPFZQQ-JYRVWZFOSA-N	310.740	4.020	10	1	DICF	
CC(C)(C)c1ccc(NCc2cc([N+](=O)[O-])ccc2O)cc1	1656856228	SDEIOGBTUAKWTH-UHFFFAOYSA-N	300.358	4.210	10	1	DICF	
CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2=O	13302607	KVTOPOITUALWOF-AZUAARDMSA-N	314.425	4.365	10	1	DICF	endogenous,in-man
C[n+]1c2ccccc2c(Nc2ccccc2)c2ccc(N)cc21	55894712	MXFUBSQQHXJVLV-UHFFFAOYSA-O	300.385	4.143	10	1	DICF	
CC=Cc1cc(OC)c2c(c1)[C@H](C)[C@H](c1ccc(O)c(O)c1)O2	2356644804	UKKOBYISDCTTBC-BBATYDOGSA-N	312.365	4.377	10	1	DICF	
c1ccc2c(c1)Oc1ccccc1N2CCCCN1CCOCC1	26983685	MWQLYYRQMABZEU-UHFFFAOYSA-N	324.424	4.043	10	1	DICF	
[N-]=[N+]=NCCc1cnc2ccc(O)c3c2c1-c1ccccc1C3=O	586987318	MWKUVVCPRJXQJY-UHFFFAOYSA-N	316.320	4.005	10	1	DICF	
CC(C)(Cl)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1	587007575	GBOKLXXSFYDHDW-UHFFFAOYSA-N	301.777	4.411	10	1	DICF	
Cc1ccc2c(c1)c(/N=N/c1cccc(C(=O)O)c1)c(O)n2C	6234314	OOAMYKPVGZFXQX-VHEBQXMUSA-N	309.325	4.306	10	1	DICF	
CN(C)c1ccc(/C=C/c2ccnc3ccccc23)cc1C=O	36382747	HLHYGWPJAHHREF-VQHVLOKHSA-N	302.377	4.284	10	1	DICF	
O=C(O)c1cc(-n2c(-c3ccccc3)cc3c2CCC3)ccc1O	39194382	JAKBMSXKRDXYEV-UHFFFAOYSA-N	319.360	4.037	10	1	DICF	
Cc1n[nH]c(O)c1/N=N/c1ccc(Br)c(Cl)c1	102817950	KVELEOAYXWGCEU-CCEZHUSRSA-N	315.558	4.255	10	1	DICF	
CCC[C@@H]1N=C(c2cccc(OC)c2)C[C@@H](c2ccccc2O)N1	4729665	XILIQTNPFVQPHU-AZUAARDMSA-N	324.424	4.051	10	1	DICF	
CC1=NN(C(=O)c2ccccc2Cl)[C@@H](c2ccccc2O)C1	71341565	IVBBMVHLQZUAPU-OAHLLOKOSA-N	314.772	4.009	10	1	DICF	
O=C(O)CCCC(=O)Nc1ccc(/N=N\c2ccccc2)cc1	102704998	PHOIXZQJCRTLDC-VXPUYCOJSA-N	311.341	4.295	10	1	DICF	
Nc1n[nH]c(N)c1/N=N/c1ccc(/N=N/c2ccccc2)cc1	45299046	JRLKQPBJFIIPBS-HYGARKJASA-N	306.333	4.405	10	1	DICF	
Cc1ccc2sc(/C=C/c3ccc(N(C)C)cc3)[n+](C)c2c1	73197130	CBMSMXNCLRDWKM-UHFFFAOYSA-N	309.458	4.271	10	1	DICF	
COc1ccc(-c2nn(-c3ccccc3)cc2CN=[N+]=[N-])cc1	196228657	BKTDUTSTVKNLAT-UHFFFAOYSA-N	305.341	4.358	10	1	DICF	
CCC1=COC[C@H]2[C@@H]1C[C@H]1c3c(c4ccccc4n3C)C[C@H]2N1C	2356423024	LSTHOTMJAIHSME-VUBSUSDNSA-N	322.452	4.036	10	1	DICF	
O=C1c2ccccc2C(=Cc2ccc(O)c(O)c2)c2ccccc21	13524948	KQZDJKFPAAGEBP-UHFFFAOYSA-N	314.340	4.231	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)[C@@H]1CCCC(C)(C)[C@@H]1C(=O)C2	238767531	WHPUGEGZSUZLIB-LRDDRELGSA-N	302.414	4.256	10	1	DICF	
Oc1ccc(-c2c[nH]c3ncc(-c4ccc(O)c(O)c4)cc23)cc1	103225152	HBCKPNCVCXUSEU-UHFFFAOYSA-N	318.332	4.014	10	1	DICF	
[N-]=[N+]=NCCCCCCc1nc2cc(C(F)(F)F)cnc2[nH]1	587260643	XQBZMWFFVAPTEK-UHFFFAOYSA-N	312.299	4.390	10	1	DICF	
Cc1cc(F)cc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN23)c1O	963099621	IETSAFKOYSNAFQ-QAPCUYQASA-N	315.363	4.089	10	1	DICF	
CCOC(=O)c1c(N=NN(C)C)sc(-c2ccccc2)c1C	261192979	ZVOOLNVRBRNKHS-UHFFFAOYSA-N	317.414	4.461	10	1	DICF	
Oc1ccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)cc1O	103225129	OVGOMELIPUOQHV-UHFFFAOYSA-N	302.333	4.308	10	1	DICF	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C(=S)C(=O)CC[C@@]43C)[C@@H]1CCC2=O	169684348	SEKMTSZWORAQKL-VDRZSPDHSA-N	318.482	4.147	10	1	DICF	
COc1ccc([C@@H](C)/N=N/c2c(F)c(F)nc(F)c2F)cc1	169690380	BCFZLAYIPUNVPL-HSSAYFFCSA-N	313.254	4.492	10	1	DICF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C(=S)C(=O)CC[C@]34C)[C@@H]1CCC2=O	169684349	SEKMTSZWORAQKL-LZBOESDWSA-N	318.482	4.147	10	1	DICF	
CCC/C=C/C/C=C/CN(O)/N=N/c1ccc(C(=O)O)cc1	103259228	GINGEGPLCMHSTK-RFEASXKASA-N	303.362	4.377	10	1	DICF	
Cc1ccc(CN[C@H]2CCc3c(n(C)c4ccccc34)C2)cc1	1772642114	SHRJKINVHLWHRC-KRWDZBQOSA-N	304.437	4.134	10	1	DICF	
S=C(NCc1c[nH]c2ccccc12)SCc1ccccc1	13679673	IFFQOFPVVYVJCA-UHFFFAOYSA-N	312.463	4.476	10	1	DICF	
Oc1c(Cl)cccc1C1=NN=C(c2ccc(Cl)cc2)C1	66066419	PCGJBNACILNTHW-UHFFFAOYSA-N	305.164	4.296	10	1	DICF	
COc1ccc(C2=NC(=O)/C(=C/c3ccc(C)cc3)S2)cc1	84652864	PQGARNZYTDVCQH-WJDWOHSUSA-N	309.390	4.065	10	1	DICF	
C[C@H](/N=N/c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1	169691609	OJFRZLGOQZEPSN-OGNJIVFWSA-N	300.274	4.348	10	1	DICF	
CCC(=O)C(CCCCCCc1ccc(O)c(O)c1)C(=O)CC	138204059	QXAUITFRSUEYOR-UHFFFAOYSA-N	320.429	4.165	10	1	DICF	
CCCc1c(O)ccc2c1O[C@](C)(C(C)(C)N=[N+]=[N-])CC2=O	587473436	UYQLOFBANFORDS-INIZCTEOSA-N	303.362	4.158	10	1	DICF	
C/C(Cl)=C\Cn1c(O)c(/N=N/C(=N)S)c2ccccc21	13570788	IWPWSPFNBHWTHL-JNKFDQBJSA-N	308.794	4.438	10	1	DICF	
Cc1cc(-c2ccccc2)nc(/N=N/Cc2ccc(O)cc2O)n1	169688962	BZPIVOAVDLELBW-ZBJSNUHESA-N	320.352	4.147	10	1	DICF	
Cc1cccc(O)c1[C@]1(C)c2c(F)cccc2C[C@H]2CCCN21	963101323	RBTIUDREPWEPQQ-FOIQADDNSA-N	311.400	4.124	10	1	DICF	
CCc1ccc(CC)n1-c1cc(C)n(Cc2ccccc2F)n1	587945362	MWRGYTGLLCJRLN-UHFFFAOYSA-N	311.404	4.294	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)C[C@]1(O)CCCC(C)(C)[C@H]1CC2	14515183	XZANDTPHDIYTME-OXQOHEQNSA-N	318.457	4.267	10	1	DICF	biogenic
C/N=N/Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1	13527463	BQYLYGKCCJLIKQ-UHFFFAOYSA-N	312.764	4.436	10	1	DICF	
CC1=NN(c2c3ccccc3nc3ccc(Cl)cc23)C(=O)C1	49050950	LIEKNINXLVRQGJ-UHFFFAOYSA-N	309.756	4.154	10	1	DICF	
COC(=O)c1ccc(-n2c(C)ccc2-c2ccc(F)cc2)cc1	29393567	YZRQTMBRRQMWOF-UHFFFAOYSA-N	309.340	4.378	10	1	DICF	
Oc1cccc2c1[C@@]1(CC2)NCCc2c(Cl)cc(Cl)cc21	963125410	UWSQIHPJLFPDJD-KRWDZBQOSA-N	320.219	4.035	10	1	DICF	
O=c1c(-c2ccc(Cl)c(Cl)c2)coc2c(O)c(O)ccc12	1857652295	MXWFXWNQMIWSCW-UHFFFAOYSA-N	323.131	4.178	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)[C@]1(C)CCCC(C)(C)[C@]1(O)CC2	13302568	NQRRISXRTSRHFV-VQTJNVASSA-N	318.457	4.366	10	1	DICF	biogenic
Cc1ccc(Nc2scc(O)c2C(=O)OCC2CC2)cc1C	169730422	HWEMUQFJDWQMGQ-UHFFFAOYSA-N	317.410	4.381	10	1	DICF	
CC(C)[C@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@@H]21	36385030	BHMAAIAPZUZRTC-MWODSPESSA-N	308.765	4.064	10	1	DICF	
CN(C)c1ccc([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963109491	UXCRDVNNWYPMIR-ICSRJNTNSA-N	310.416	4.002	10	1	DICF	
CC1=NN(C(=O)c2ccccc2Cl)[C@H](c2ccccc2O)C1	71341564	IVBBMVHLQZUAPU-HNNXBMFYSA-N	314.772	4.009	10	1	DICF	
CN(C)c1ccc(-c2nc3ncc(-c4cccs4)cc3[nH]2)cc1	28824602	PJMFTOOQKJVKFV-UHFFFAOYSA-N	320.421	4.419	10	1	DICF	
CCCCNC(=O)c1c(O)csc1Nc1ccc(C)c(C)c1	169730418	XTBNFSAGAXRFBG-UHFFFAOYSA-N	318.442	4.344	10	1	DICF	
Cc1cc(N=NC(=O)c2ccccc2O)c2ccccc2c1O	253995397	OHDMSSCAPMJWRF-UHFFFAOYSA-N	306.321	4.484	10	1	DICF	
CN(C)c1ccc([C@@H](O)c2ccc(N(C)C)c3ccccc23)cc1	40845307	LGKIMNPFMICWLF-OAQYLSRUSA-N	320.436	4.054	10	1	DICF	
Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2ncccc12	253995007	JCDTVGMPPNKKIW-UHFFFAOYSA-N	307.309	4.127	10	1	DICF	
C[n+]1c(/C=C/c2c[nH]c3cc(F)ccc23)cc(N)c2ccccc21	96914081	MUXFJLGZCHCQMT-UHFFFAOYSA-O	318.375	4.037	10	1	DICF	
O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(-c3ccccc3)nc21	38223408	DONDWNNDTIOAET-UHFFFAOYSA-N	324.339	4.005	10	1	DICF	in-vivo
Cc1ccc(-c2ccc(F)cc2)n1-c1ccc([S@@](C)=O)cc1	29345056	NYJIVKJVIINERE-QFIPXVFZSA-N	313.397	4.329	10	1	DICF	
FC(F)(F)c1ccnc(/N=N/Cc2ccc(Cl)cc2)n1	169720494	RTGRYJBJZYSPOQ-CZIZESTLSA-N	300.671	4.433	10	1	DICF	
CC(=O)c1ccc(/N=N/c2c(C)[nH]n(-c3ccccc3)c2=O)cc1	169325755	RAXYEQBTKGREFM-FMQUCBEESA-N	320.352	4.092	10	1	DICF	
Cc1ccc(Br)cc1/N=N/c1cccc(O)c(=O)c1	1857754921	FMCQGXPVOFSDDP-WUKNDPDISA-N	319.158	4.239	10	1	DICF	
COC(=O)/N=N\c1c(O)n(Cc2ccccc2)c2ccccc12	6497728	CLMVIZGECYJGDX-HNENSFHCSA-N	309.325	4.245	10	1	DICF	
COc1cc2c(/C=C3/C(=O)N(C)c4ccccc43)c[nH]c2cc1C	58563605	ANUDEEIEJAULHM-CXUHLZMHSA-N	318.376	4.002	10	1	DICF	
CCc1cc([C@H](Cc2ccc3ccccc3n2)N=O)c(O)cc1O	169687407	JNOVZCYVCVFSQL-KRWDZBQOSA-N	322.364	4.259	10	1	DICF	
CCOC(=O)c1c(C)[nH]c(/N=N\c2cccc(OC)c2)c1C	102325102	PIPALFJORLHUMM-HNENSFHCSA-N	301.346	4.232	10	1	DICF	
[N-]=[N+]=NCCCCCCc1nc2cc([N+](=O)[O-])c(F)cc2[nH]1	587259741	HWHNCCRQPYVACN-UHFFFAOYSA-N	306.301	4.023	10	1	DICF	
CC(C)=CCCc1ccc2c(c1O)C(=O)c1ccccc1C2=O	14491135	JUALUQSCKLUXDY-UHFFFAOYSA-N	306.361	4.066	10	1	DICF	biogenic,in-vitro
CN(C)c1ccc([C@H]2c3ccc(F)cc3C[C@H]3CCCN23)cc1	963109492	UXCRDVNNWYPMIR-QUCCMNQESA-N	310.416	4.002	10	1	DICF	
CC(=O)Nc1cc(NC(C)=O)c(/N=N\c2ccccc2)cc1C	102438078	HIHRCFQELOGNSO-MRCUWXFGSA-N	310.357	4.327	10	1	DICF	
CCC1=COC[C@@H]2[C@@H]1C[C@H]1c3c(c4ccccc4n3C)C[C@H]2N1C	2356423020	LSTHOTMJAIHSME-QOJCHSLYSA-N	322.452	4.036	10	1	DICF	
Cc1cc(/N=N/Cc2ccccc2O)nc(-c2ccccc2O)n1	169691784	RRHMBZQDCWQSNG-ZBJSNUHESA-N	320.352	4.147	10	1	DICF	
CCCN(CCC)[C@@H]1CCc2cc(F)c3c(ccn3C)c2C1	13741702	VAATVGITWGBTOR-OAHLLOKOSA-N	302.437	4.297	10	1	DICF	
Nc1o[nH]c(=O)c1/N=N/c1ccc(/N=N/c2ccccc2)cc1	45259525	RFIKTGZYXULBIW-GHPQSQKNSA-N	308.301	4.381	10	1	DICF	
CCc1c(C(=O)NC2CCCCC2)cc(C)n1-c1ccccc1	1772628195	OFMWSFTXWIJSCU-UHFFFAOYSA-N	310.441	4.411	10	1	DICF	
c1ccc(-c2nc(C3OCCCO3)[nH]c2-c2ccccc2)cc1	14233	CNXLFTVZFHHHPX-UHFFFAOYSA-N	306.365	4.179	10	1	DICF	
Cc1[nH]c2ccccc2c1N=Nc1cc(C(=O)O)cc(C(=O)O)c1	253916499	HYTLUKJIYJEYLQ-UHFFFAOYSA-N	323.308	4.288	10	1	DICF	
CC1=CC(C)(C)n2c(O)c(N=NC(N)=S)c3c(C)ccc1c32	377867596	VFGNCQWEYISYNG-UHFFFAOYSA-N	314.414	4.135	10	1	DICF	
Clc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1nc3cccnc3[nH]1)N2	587079675	FTMKLESUHOSYPN-OZVIIMIRSA-N	322.799	4.438	10	1	DICF	
COc1ccc(N(C)Cc2coc(-c3ccc(F)cc3)n2)cc1	72102047	CRTLZUMPVDIIPC-UHFFFAOYSA-N	312.344	4.126	10	1	DICF	
C[C@H]1CCO[C@H](c2nc3ccc(Oc4ccc(N)cc4)cc3[nH]2)C1	586917855	WPVUIMSVLFHDLT-SGTLLEGYSA-N	323.396	4.425	10	1	DICF	
Cc1ccc(-c2cc(O)c3c(c2)C(=O)c2ccccc2C3=O)cc1	96934747	NCEGBTONLHNUKY-UHFFFAOYSA-N	314.340	4.143	10	1	DICF	
Cc1n[nH]c(O)c1N=Nc1ccc(Br)c(Cl)c1	254016494	KVELEOAYXWGCEU-UHFFFAOYSA-N	315.558	4.255	10	1	DICF	
CCc1ccc(CC)n1-c1cccc(-c2cccc(C(=O)O)n2)c1	587937013	FTMZUPPVVIFFCG-UHFFFAOYSA-N	320.392	4.362	10	1	DICF	
CCN(C)c1ccc([C@@H]2NCCc3c2sc(C)c3C)cc1	963008057	JBDHSRIKEYQHCN-KRWDZBQOSA-N	300.471	4.056	10	1	DICF	
C=C/[N+]([O-])=N/CCCCCCCCn1cc(CCCC)nn1	1857560757	VFOCVFZEFCMVCQ-FXBPSFAMSA-N	307.442	4.067	10	1	DICF	
C[n+]1c2ccccc2c(Nc2ccc(N)cc2)c2ccccc21	26937583	JPSMMLRJRHYYHI-UHFFFAOYSA-O	300.385	4.143	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)C[C@@]1(O)CCCC(C)(C)[C@H]1CC2	14515188	XZANDTPHDIYTME-UZLBHIALSA-N	318.457	4.267	10	1	DICF	biogenic,in-vitro
CC(C)C[C@H](O)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1	586902004	VLOHZBJMDRHOBK-KRWDZBQOSA-N	311.385	4.017	10	1	DICF	
[N-]=[N+]=NCCCCCCc1nc2cc(Br)ncc2[nH]1	587259961	KNOBYCFAXOZERO-UHFFFAOYSA-N	323.198	4.134	10	1	DICF	
Cc1cc2c(cc1F)[C@H](c1cc3ccccc3cc1O)NCC2	962141422	CJMZTEHKNWOBFF-HXUWFJFHSA-N	307.368	4.228	10	1	DICF	
Oc1[nH]nc(-c2ccc(F)cc2)c1/N=N/c1cncc(Cl)c1	169307454	MMTFXKIGPCPLJY-CZIZESTLSA-N	317.711	4.385	10	1	DICF	
Oc1ccc(/N=N\c2ccc3c(c2)OCCO3)c2cccnc12	102329772	XDRNYKAWKXMSIB-VXPUYCOJSA-N	307.309	4.127	10	1	DICF	
CCCN(CCCc1ccc(F)cc1)Cc1ccc(N)cc1	49803031	FYVBAOQYVZPLFT-UHFFFAOYSA-N	300.421	4.253	10	1	DICF	
CN(C)c1ccc(/C=C/C=C2\CCCN=C2c2cccnc2)cc1	28460990	YJNXBZGYNAUTBY-UTTREHKUSA-N	317.436	4.370	10	1	DICF	
O=[N+]([O-])c1ccc2[nH]c(O)c(N=Nc3ccc(F)cc3)c2c1	253915574	CSEZAKNPGIMDMT-UHFFFAOYSA-N	300.249	4.336	10	1	DICF	
C[C@]12CC[C@H](N=NN)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@H]2O	2356864401	VUJVSHBZIINVHY-MFXFBURESA-N	319.493	4.085	10	1	DICF	
CN(C)c1ccc(/C=C/c2ccnc3c([N+](=O)[O-])cccc23)cc1	6375068	RMJYQZOCZQRSIH-RMKNXTFCSA-N	319.364	4.379	10	1	DICF	
O=C(O)c1ccc(N=Nc2c(-c3ccccc3)noc2O)cc1	254010519	IDCJDCHMKGBDGJ-UHFFFAOYSA-N	309.281	4.161	10	1	DICF	
CC(C)c1ccc2c(c1O)CC[C@H]1C3=COC(=O)C3=CC[C@@]21C	2356395641	VIYFRTDWJXBEDM-PXNSSMCTSA-N	310.393	4.107	10	1	DICF	
CCc1ncnc(N[C@H](CC)c2ccc(N(C)C)cc2)c1Cl	28887525	QBNFYMRWWYRVGT-CQSZACIVSA-N	318.852	4.322	10	1	DICF	
CN(CCF)c1ccc(/C=C\c2nc3ccccc3n2C)cc1	82149811	UHPBMWZEPJHUOQ-XFXZXTDPSA-N	309.388	4.149	10	1	DICF	
Fc1ccc(N2CCN(/C=C/N=N/c3ccccc3)CC2)cc1	45497723	MSLSXHQXDZTJCO-CMSHASNNSA-N	310.376	4.203	10	1	DICF	
CCCCc1cccc(/C=C/c2c(O)c(O)cc(O)c2O)c1	169685525	LQXJBYZUQZSAMT-CMDGGOBGSA-N	300.354	4.022	10	1	DICF	
CCOC(=O)c1cc(C)n(-c2ccc(C(F)(F)F)cc2)c1C	44200679	DSKJELKQHGKPCX-UHFFFAOYSA-N	311.303	4.290	10	1	DICF	
O=C(O)c1ccc([C@H]2Nc3ccc(F)cc3[C@@H]3C=CC[C@H]23)cc1	111440619	QZGKQUSGJHPTPW-RVKKMQEKSA-N	309.340	4.350	10	1	DICF	
Cc1cc2c(C)nc(/N=N/Cc3ccc([N+](=O)[O-])cc3)nc2o1	169689311	PPQQMRDSKRCWSZ-KNTRCKAVSA-N	311.301	4.032	10	1	DICF	
CCSC(SCC)=C1C(=O)N(c2ccccc2)N=C1C	5810964	GVCWTWODXXCPHT-UHFFFAOYSA-N	306.456	4.127	10	1	DICF	
C[C@@H](/N=N/c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1	169691608	OJFRZLGOQZEPSN-ZAUPALIDSA-N	300.274	4.348	10	1	DICF	
CC(C)c1cc2c(O)cc3c(c2c(O)c1O)C(=O)CCC3(C)C	13373312	JGLJXSKAUCHGPY-UHFFFAOYSA-N	314.381	4.334	10	1	DICF	biogenic
COc1ccc2c(c1)[C@H](c1c(C)cccc1O)N(C(C)C)CC2	962093940	UIDCHGZBQNSAON-HXUWFJFHSA-N	311.425	4.065	10	1	DICF	
CCn1c(/C=C2/C(=O)Nc3ccc(Cl)cc32)nc2ccccc21	1772597024	ZBHDZJFOPSGKID-JLHYYAGUSA-N	323.783	4.202	10	1	DICF	
Cc1cc2c(cc1F)[C@@H](c1cc3ccccc3cc1O)NCC2	962141416	CJMZTEHKNWOBFF-FQEVSTJZSA-N	307.368	4.228	10	1	DICF	
Oc1ccc(/N=N/c2ccc3c(c2)OCCO3)c2ncccc12	101587722	JCDTVGMPPNKKIW-FMQUCBEESA-N	307.309	4.127	10	1	DICF	
Cc1cc(-c2nnc3n2CCCCCC3)c(C)n1-c1ccccc1	103225992	LYXNCAVSFQIORB-UHFFFAOYSA-N	320.440	4.469	10	1	DICF	
O=C1CCCN1[C@H](c1cccs1)c1c(O)ccc2ccccc12	1772592796	TZTFTJFMZSXIPA-LJQANCHMSA-N	323.417	4.319	10	1	DICF	
O=C(O)[C@H]1Nc2c(Cl)cc(Cl)c(Cl)c2[C@H]2C=CC[C@H]12	101945169	QPPYVZSFUYPJIJ-BVMVBECYSA-N	318.587	4.185	10	1	DICF	
CCNC(=O)c1c(O)csc1Nc1ccc2ccccc2c1	169730412	IWXZXCFNPTYQIG-UHFFFAOYSA-N	312.394	4.100	10	1	DICF	
Clc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1nc3cnccc3[nH]1)N2	587078034	FRQZDMARVCQKKC-JKDFXYPNSA-N	322.799	4.438	10	1	DICF	
CCCn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1	13760585	YWHQPNSSLZNZSS-UHFFFAOYSA-N	320.396	4.041	10	1	DICF	
COc1ccccc1NC1=NC(=O)/C(=C/C2CCCCC2)S1	95755389	DXCBKUFXFQPDAF-PTNGSMBKSA-N	316.426	4.201	10	1	DICF	
Cc1cc(Cl)cc2c(N=NC(=O)c3ccncc3)c(O)[nH]c12	617960114	SPDSJZOOWSJUJK-UHFFFAOYSA-N	314.732	4.154	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)C[C@]1(O)CCCC(C)(C)[C@@H]1CC2	14515186	XZANDTPHDIYTME-OXJNMPFZSA-N	318.457	4.267	10	1	DICF	biogenic
Cc1cc2c(n1-c1cccc(Br)c1N)CCCC2	587937287	PGIHCKVUXKLLCH-UHFFFAOYSA-N	305.219	4.009	10	1	DICF	
CC(=O)N[C@@H](c1ccco1)c1cc(Cl)c2ccccc2c1O	36380894	PAJZAWFXCBROPE-MRXNPFEDSA-N	315.756	4.017	10	3	DICF	
CCCCCCC(=O)N=Nc1c(O)[nH]c2ccc([N+](=O)[O-])cc12	253947030	FIZUMWMGEOMWJC-UHFFFAOYSA-N	318.333	4.362	10	1	DICF	
O=C(NC1CC1)c1c(O)csc1Nc1ccc2ccccc2c1	169730409	FLFOXQTYJFKTLY-UHFFFAOYSA-N	324.405	4.243	10	1	DICF	
Oc1cccc2c1[C@]1(CC2)NCCc2c(Cl)cc(Cl)cc21	963125424	UWSQIHPJLFPDJD-QGZVFWFLSA-N	320.219	4.035	10	1	DICF	
C(=C/c1ccnc2ccccc12)\c1ccc(N2CCOCC2)cc1	7366940	JDNZIJLPNCJLEC-VMPITWQZSA-N	316.404	4.242	10	1	DICF	
CC(=O)c1cc(O)c(O)c(CC=C(C)CCC=C(C)C)c1O	2356619961	ZSDOCIOVANVQTO-UHFFFAOYSA-N	304.386	4.241	10	1	DICF	
CCCN(CCC)CCc1ccc(O)c(O)c1-c1ccccc1	29550166	HDPTVXIDWCYRQU-UHFFFAOYSA-N	313.441	4.429	10	1	DICF	in-vivo
CCOc1ccc(-c2ccc(NCc3ccccc3O)cn2)cc1	473084738	UIZKATYJVKDREX-UHFFFAOYSA-N	320.392	4.465	10	1	DICF	
CSc1ccc2c(c1)c(CCN)c(C)n2Cc1ccccc1	653785973	CBCMNZZQSAONHS-UHFFFAOYSA-N	310.466	4.221	10	1	DICF	
CC[C@H](c1ccc(-c2ccc(O)c(O)c2)cc1F)n1ccnc1	43022947	IVAOTTMLCUZLOK-MRXNPFEDSA-N	312.344	4.100	10	1	DICF	
CCOC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccc(C)cc1	96937641	NVVVWCDDUIMDQC-QGZVFWFLSA-N	324.380	4.008	10	1	DICF	
CC(C)=CCOc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1	2356481616	VTVCNHGBLVBJAB-UHFFFAOYSA-N	312.365	4.319	10	1	DICF	
Cc1c(C)c(-c2ccc(O)cc2)c(O)c(O)c1-c1ccc(O)cc1	59029757	RUTNALOYVNJHSP-UHFFFAOYSA-N	322.360	4.460	10	1	DICF	
Oc1ccc(C/N=N/c2ccc(Br)cc2)c(O)c1	169721415	SGMBOFMCHLWMIY-FOCLMDBBSA-N	307.147	4.144	10	1	DICF	
Cc1ccc(O)c2c1[C@@H](C)C[C@@]21NCCc2c1sc(C)c2C	963007194	HCNDQKYJSZOESU-JEOXALJRSA-N	313.466	4.275	10	1	DICF	
CC(C)=CCOc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1	200391613	VTVCNHGBLVBJAB-ONEGZZNKSA-N	312.365	4.319	10	1	DICF	
O=[N+]([O-])c1ccc(N=Nc2c(O)[nH]c3ccc(F)cc23)cc1	253987395	RXBGCWCZHOBZHB-UHFFFAOYSA-N	300.249	4.336	10	1	DICF	
C=C/[N+]([O-])=N/CCCCCCCCn1nncc1CCC(C)C	1857541594	OZQGUAYAQVRYKB-QOCHGBHMSA-N	321.469	4.313	10	1	DICF	
Cc1cc(N)c2c(c1)C(=O)C[C@@H](c1c(C)n(C)c3ccccc13)O2	587389315	GTOIREQVNKYITH-SFHVURJKSA-N	320.392	4.084	10	1	DICF	
Cc1ccc(-n2c(C)cc(-c3nnc4n3CCCCC4)c2C)cc1	103225960	QKPPIMNVHFZLLI-UHFFFAOYSA-N	320.440	4.387	10	1	DICF	
Oc1ccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)cc1	253996329	ZDYVBANLKXRHDJ-UHFFFAOYSA-N	312.354	4.060	10	1	DICF	
CC(=O)N[C@H](c1ccco1)c1cc(Cl)c2ccccc2c1O	36388623	PAJZAWFXCBROPE-INIZCTEOSA-N	315.756	4.017	10	3	DICF	
Oc1ccc(-c2cnc3[nH]cc(-c4ccc(F)cc4)c3c2)cc1O	220919541	IRJDHVRCNAUAOH-UHFFFAOYSA-N	320.323	4.447	10	1	DICF	
CCC[C@H]1N=C(c2cccc(OC)c2)C[C@H](c2ccccc2O)N1	4729668	XILIQTNPFVQPHU-QUCCMNQESA-N	324.424	4.051	10	1	DICF	
Oc1ccc(CC[C@@H]2CCC[C@H](c3ccc(O)c(O)c3)O2)cc1	2356413842	LCZDRNJWCTYBNI-QFBILLFUSA-N	314.381	4.046	10	1	DICF	
CC(=O)c1ccc(/C=C2\SC(c3ccc(C)cc3)=NC2=O)cc1	299820436	BKMOEJZMDGLWQN-BOPFTXTBSA-N	321.401	4.259	10	1	DICF	
Cc1cc(F)cc([C@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c1O	963099619	IETSAFKOYSNAFQ-MAUKXSAKSA-N	315.363	4.089	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2	13302763	ZBPGOZPDUZTLRB-MGPUTAFESA-N	318.457	4.224	10	1	DICF	biogenic
Oc1ccccc1CNc1ccc(NCc2ccccc2O)cc1	35086221	FYFIWSVKNZPSQC-UHFFFAOYSA-N	320.392	4.322	10	1	DICF	
CCN(/N=N\c1cccc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1	102124952	HTOABIVQTINXDJ-NXVVXOECSA-N	315.289	4.028	10	1	DICF	
CCOC(=O)c1c(/N=N\N(C)C)sc(-c2ccccc2)c1C	95536755	ZVOOLNVRBRNKHS-ZCXUNETKSA-N	317.414	4.461	10	1	DICF	
CC(C)c1ccc2c(c1O)CC[C@@H]1C3=COC(=O)C3=CC[C@]21C	2356395643	VIYFRTDWJXBEDM-YLJYHZDGSA-N	310.393	4.107	10	1	DICF	
CCCN(CCC)[C@H]1CCc2cc(F)c3c(ccn3C)c2C1	13741703	VAATVGITWGBTOR-HNNXBMFYSA-N	302.437	4.297	10	1	DICF	
CC=Cc1cc(OC)c2c(c1)[C@@H](C)[C@@H](c1ccc(O)c(O)c1)O2	2356644806	UKKOBYISDCTTBC-ZMZPIMSZSA-N	312.365	4.377	10	1	DICF	
COc1ccc2c(c1)[C@@H](c1c(C)cccc1O)N(C(C)C)CC2	962093930	UIDCHGZBQNSAON-FQEVSTJZSA-N	311.425	4.065	10	1	DICF	
CC(=O)N1CCC(=C2c3ccccc3CCc3ccccc32)CC1	13861071	SKRNSKVLMNAVBY-UHFFFAOYSA-N	317.432	4.229	10	1	DICF	
CC(=O)c1cnc(Sc2c(Cl)cncc2Cl)s1	1857638092	LPIBKEIDTHOBCG-UHFFFAOYSA-N	305.211	4.199	10	1	DICF	
C/C=C/c1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc(O)c(O)c1)O2	142919748	UKKOBYISDCTTBC-ILIUCWEBSA-N	312.365	4.377	10	1	DICF	
Nc1ccc(Nc2ccc3c(c2)OCc2ccccc2C3=O)cc1	40576659	CYSVAWNOUBFRDJ-UHFFFAOYSA-N	316.360	4.136	10	1	DICF	
CCN(CC)c1ccc(/C=C/C2=C3C=CC=C[C@@H]3NC=C2)cc1	72104778	CDTARHRNGFFSHP-ZRFOIIEFSA-N	304.437	4.454	10	1	DICF	
O=C(O)c1ccc([C@H]2Nc3ccc(F)cc3[C@@H]3C=CC[C@@H]23)cc1	13389298	QZGKQUSGJHPTPW-IIDMSEBBSA-N	309.340	4.350	10	1	DICF	
Cc1cc(N)c2c(c1)C(=O)C[C@H](c1c(C)n(C)c3ccccc13)O2	587389314	GTOIREQVNKYITH-GOSISDBHSA-N	320.392	4.084	10	1	DICF	
Cc1cc(/N=N/C(=O)c2ccccc2O)c2ccccc2c1O	13543944	OHDMSSCAPMJWRF-FMQUCBEESA-N	306.321	4.484	10	1	DICF	
[N-]=[N+]=NCCCCCCc1nc2ccnc(Br)c2[nH]1	587259674	HMGLOJFZDHSVRO-UHFFFAOYSA-N	323.198	4.134	10	1	DICF	
Cc1ccc2c(c1)c(N=NC(N)=S)c(O)n2Cc1ccccc1	377867593	MRNAUDHVHBDMPO-UHFFFAOYSA-N	324.409	4.031	10	1	DICF	
CC1=CC(C)(C)n2c(O)c(/N=N/C(=N)S)c3cccc1c32	101635840	MYFRLZPLVLTIKG-ISLYRVAYSA-N	300.387	4.447	10	1	DICF	
Cc1c(Cl)c(=O)oc2cc(NCc3ccccc3O)ccc12	299860776	HBYCVBOUPPRPRS-UHFFFAOYSA-N	315.756	4.073	10	1	DICF	
[N-]=[N+]=NCCCCCCc1nc2c(Br)ccnc2[nH]1	587260231	NUFZXZMOMSMZED-UHFFFAOYSA-N	323.198	4.134	10	1	DICF	
CCCSc1nc2cc3c(cc2o1)C(=O)c1ccccc1C3=O	299824753	LTZAWARTKCVOLB-UHFFFAOYSA-N	323.373	4.105	10	1	DICF	
CC[C@@]1(c2cccc(Cl)c2O)NCCc2cc(C)c(F)cc21	962141401	CHLSDANXHKOWQI-SFHVURJKSA-N	319.807	4.292	10	1	DICF	
Oc1ccc(CC[C@@H]2CCC[C@@H](c3ccc(O)c(O)c3)O2)cc1	2356413840	LCZDRNJWCTYBNI-LPHOPBHVSA-N	314.381	4.046	10	1	DICF	
Cc1ccc2c(c1)c(N=Nc1cccc(C(=O)O)c1)c(O)n2C	299813237	OOAMYKPVGZFXQX-UHFFFAOYSA-N	309.325	4.306	10	1	DICF	
COc1c(C(=O)O)c(O)c(/N=N/c2ccccc2)c2occc12	64516558	FXSMEHMNAXTWFW-ISLYRVAYSA-N	312.281	4.261	10	1	DICF	
COc1ccc2c(c1)c1c(n2Cc2ccc(N)cc2)CCCC1	28089853	ADOJHSKLRYYKAN-UHFFFAOYSA-N	306.409	4.159	10	1	DICF	
Oc1ccccc1-c1nc2ccccc2nc1-c1ccccc1O	71295740	KWHRMGWGMJZQAM-UHFFFAOYSA-N	314.344	4.375	10	1	DICF	
Cc1cccc(Nc2ncnc3ccc(/N=N/N(C)C)cc23)c1	13527477	NYKGOHUYIUUWNU-QURGRASLSA-N	306.373	4.242	10	1	DICF	
C[C@@H](NC1CCCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O	1857768487	WMWKRMSRWHWITB-GFCCVEGCSA-N	323.392	4.038	10	1	DICF	
O=C1Nc2cc(-c3ccc(F)c(F)c3)ccc2/C1=C/c1cc[nH]c1	14956277	CCYGXMSLVZDFDO-CHHVJCJISA-N	322.314	4.453	10	1	DICF	
Cc1cc(C)c2c(c1)C(N)=C1CCN(c3cccc(Cl)c3)[C]1N2	2356816847	ZIHYDFVMAVOMRF-UHFFFAOYSA-N	324.835	4.452	10	1	DICF	
CCC1=COC[C@@H]2[C@H]1C[C@H]1c3c(c4ccccc4n3C)C[C@H]2N1C	2356423026	LSTHOTMJAIHSME-ZSXHRAQDSA-N	322.452	4.036	10	1	DICF	
CN(C)c1ccc([C@H](O)c2ccc(N(C)C)c3ccccc23)cc1	40845305	LGKIMNPFMICWLF-NRFANRHFSA-N	320.436	4.054	10	1	DICF	
COc1ccc(N2CCN(/C=C/N=N/c3ccccc3)CC2)cc1	45497044	FKHBQNKWZYMLRY-JUSBKWKTSA-N	322.412	4.072	10	1	DICF	
O=C1NC(=S)S/C1=C\c1ccc(/C=C/c2ccccc2)cc1	13586994	RPTWYDNUTUTWKW-SDHWVOLWSA-N	323.442	4.346	10	1	DICF	
CN(C)c1ccc(/C=C/c2ccnc3ccc([N+](=O)[O-])cc23)cc1	36381129	IOMNYJNJYSSTQF-ZZXKWVIFSA-N	319.364	4.379	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)C[C@H]1C(=O)CCC(C)(C)[C@H]1CC2	2356576098	NZIDMQCQQKMDNX-CVEARBPZSA-N	316.441	4.331	10	1	DICF	
CC/C(=C(/CC)c1ccc(O)c(O)c1)c1cc(O)cc(O)c1	59778242	ZJTGBEWGVMMKMV-FOCLMDBBSA-N	300.354	4.240	10	1	DICF	
CC(C)[C@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@@H]2C=CC[C@@H]21	169295414	BHMAAIAPZUZRTC-VYUIOLGVSA-N	308.765	4.064	10	1	DICF	
Oc1cccc(NC(=S)N=Nc2c(O)[nH]c3ccccc23)c1	253979494	SHCOKJXUBHABPM-UHFFFAOYSA-N	312.354	4.060	10	1	DICF	
O=C(O)c1ccc(/N=N\c2c(-c3ccccc3)noc2O)cc1	102732723	IDCJDCHMKGBDGJ-ZCXUNETKSA-N	309.281	4.161	10	1	DICF	
Nc1ccc(Nc2ccc3c(c2)CCc2ccccc2C3=O)cc1	28604526	OGBPUKUDELWLJE-UHFFFAOYSA-N	314.388	4.342	10	1	DICF	
Oc1ccc([C@H]2CCCN(c3ccnc4ccccc34)C2)cc1O	169304431	IQMLRQKODHMLSS-HNNXBMFYSA-N	320.392	4.030	10	3	DICF	
O=C(O)[C@H]1Nc2c(Cl)cc(Cl)c(Cl)c2[C@@H]2C=CC[C@@H]12	13152918	QPPYVZSFUYPJIJ-VCGAMNKESA-N	318.587	4.185	10	1	DICF	
CN1C=CC2=C3C4=C(CCN4c4ccccc42)c2ncsc2[C@@H]31	2356834269	KMROWOZHLSPGIP-GOSISDBHSA-N	317.417	4.046	10	1	DICF	
CS/C(Nc1ccccc1)=C1\C(=O)N(c2ccccc2)N=C1C	102915091	IAGXOTVURWRCQC-MSUUIHNZSA-N	323.421	4.096	10	1	DICF	
COc1ccc(-c2ccc(NCc3ccccc3O)cn2)cc1	473083186	NBSXYXAKKYAXMK-UHFFFAOYSA-N	306.365	4.075	10	1	DICF	
CC(C)=CCOc1ccc2c(c1C)C(=O)c1ccccc1C2=O	143618758	ODQZHPOPWADRMD-UHFFFAOYSA-N	306.361	4.115	10	1	DICF	
O=C1N=C(c2ccc(Cl)cc2)S/C1=C\c1ccc(O)cc1	71315749	KKACZNLFAPBMCS-ZROIWOOFSA-N	315.781	4.107	10	1	DICF	
C[C@H](NC1CCCCC1)c1cc2c(o1)C(=O)c1ccccc1C2=O	1857768488	WMWKRMSRWHWITB-LBPRGKRZSA-N	323.392	4.038	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)C[C@@H]1C(=O)CCC(C)(C)[C@H]1CC2	2356576099	NZIDMQCQQKMDNX-HOTGVXAUSA-N	316.441	4.331	10	1	DICF	
c1csc(CCc2nc(-c3ccc(-n4cccc4)cc3)no2)c1	206493335	HATIVSIRCXIKQG-UHFFFAOYSA-N	321.405	4.374	10	3	DICF	
CCC(=O)N[C@H](c1cc(Cl)c2ccccc2c1O)C(C)C	36380904	LRDXOECFSAKZOX-INIZCTEOSA-N	305.805	4.422	10	3	DICF	
Cc1[nH]c2ccccc2c1/N=N/c1cc(C(=O)O)cc(C(=O)O)c1	101598379	HYTLUKJIYJEYLQ-FMQUCBEESA-N	323.308	4.288	10	1	DICF	
CCOC(=O)c1c(C)[nH]c(/N=N/c2cccc(OC)c2)c1C	101691745	PIPALFJORLHUMM-VHEBQXMUSA-N	301.346	4.232	10	1	DICF	
Cc1ccc(-c2ccc(F)cc2)n1-c1ccc([S@](C)=O)cc1	29345060	NYJIVKJVIINERE-JOCHJYFZSA-N	313.397	4.329	10	1	DICF	
Cc1ccc2n1-c1ccc([N+](=O)[O-])cc1C(c1ccccc1)=NC2	34588295	UVKUYMPOXPMSQU-UHFFFAOYSA-N	317.348	4.045	10	1	DICF	
[N-]=[N+]=NCCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1	222465437	SYSNRKNPYMAUAZ-UHFFFAOYSA-N	307.309	4.149	10	1	DICF	
C=C1C=C(C)n2nc(N)c(N=Nc3ccc(OCC)cc3)c2N1	958582240	SIQVVTXEAZHOER-UHFFFAOYSA-N	310.361	4.079	10	1	DICF	
Oc1csc([C@@H]2NCCc3cccc(-c4ccccc4)c32)c1	962661808	AQXYKYVCWOTREM-IBGZPJMESA-N	307.418	4.356	10	1	DICF	
CN(C)c1ccc([C@@H]2c3ccc(F)cc3C[C@H]3CCCN32)cc1	963109494	UXCRDVNNWYPMIR-UYAOXDASSA-N	310.416	4.002	10	1	DICF	
c1cc(C2=NN[C@H](c3ccc(N4CCCCC4)cc3)C2)cs1	103223370	ARNVRJLGUNNLDF-KRWDZBQOSA-N	311.454	4.177	10	1	DICF	
O=C1N=C(Nc2ccc(O)cc2)S/C1=C\C=C/c1ccccc1	5813924	XCFJKBZYYCXPMI-HASPRUBHSA-N	322.389	4.031	10	1	DICF	
CC(C)(C)c1ccccc1NCc1cc([N+](=O)[O-])ccc1O	1857608774	HIFFQTFEQUVOFK-UHFFFAOYSA-N	300.358	4.210	10	1	DICF	
Cc1cc(=O)oc2cc(OCCCCCCN=[N+]=[N-])ccc12	59718601	MWCZFBMIFZVAFV-UHFFFAOYSA-N	301.346	4.351	10	1	DICF	
Cn1c2c(c3ccccc31)CN(CCc1ccccc1)CCC2	1857553095	XYVDENSDFWXWAW-UHFFFAOYSA-N	304.437	4.169	10	1	DICF	
COc1cc2c(cc1OC)C(=Cc1ccc(N(C)C)cc1)C=C2	1857622941	AGPRWMSPKUNAAF-UHFFFAOYSA-N	307.393	4.337	10	1	DICF	
CCc1c(C)[nH]c(=O)c(CN=[N+]=[N-])c1O[C@H]1C[C@@H](C)C[C@@H](C)C1	101668026	NZSGYVQRYJIWOD-PTEHBNRSSA-N	318.421	4.260	10	1	DICF	
CCCCCNCCCCCCN(CCCCC)/[N+]([O-])=N/O	27562946	QQFYYGSZJYYQOP-ZZEZOPTASA-N	316.490	4.086	10	1	DICF	
[N-]=[N+]=NCCCCCCc1nc2cncc(Br)c2[nH]1	587259765	IGAGKQUWIVUMPG-UHFFFAOYSA-N	323.198	4.134	10	1	DICF	
Cc1cc2c(n1-c1c(N)cccc1Br)CCCC2	587937683	VPOIZOLOLMADQF-UHFFFAOYSA-N	305.219	4.009	10	1	DICF	
Oc1ccc(CC[C@H]2CCC[C@@H](c3ccc(O)c(O)c3)O2)cc1	238772179	LCZDRNJWCTYBNI-APWZRJJASA-N	314.381	4.046	10	1	DICF	
COc1ccc2nccc(/N=N/Cc3ccc([N+](=O)[O-])cc3)c2c1	169727997	YSTGYWQPYWEVSN-FMQUCBEESA-N	322.324	4.436	10	1	DICF	
CCc1ccc(C2=N[C@@H](C(C)C)N[C@@H](c3ccccc3O)C2)cc1	4729512	KZZDAPWKFDPEBZ-TZIWHRDSSA-N	322.452	4.460	10	1	DICF	
CCN1CCC(=C2c3ccccc3CCc3cc(O)ccc32)[C@@H]1C	2356654483	YBBDKUSKFPWNCC-HNNXBMFYSA-N	319.448	4.407	10	1	DICF	
Cc1c(-c2ccc(-n3cccc3)cc2)[nH]c2cccc(F)c2c1=O	1772583392	KGRPVTIOLSVJFF-UHFFFAOYSA-N	318.351	4.433	10	1	DICF	
Cc1cccc2c(NCCn3ccnc3)c3ccccc3nc12	45287017	MNKAJCFIYRCASE-UHFFFAOYSA-N	302.381	4.005	10	1	DICF	
CCN1CC/C(=C2/c3ccccc3CCc3cc(O)ccc32)[C@H]1C	169661371	YBBDKUSKFPWNCC-GYKMOOBXSA-N	319.448	4.407	10	1	DICF	
Cc1cc2[nH]c(CCCCCCN=[N+]=[N-])nc2cc1[N+](=O)[O-]	587260498	SEDSYIJRHVSUOB-UHFFFAOYSA-N	302.338	4.193	10	1	DICF	
Cc1ccc(O)c2c1[C@@H](C)C[C@]21NCCc2c1sc(C)c2C	963007202	HCNDQKYJSZOESU-WLRWDXFRSA-N	313.466	4.275	10	1	DICF	
COc1ccc([C@H](C)/N=N/c2c(F)c(F)nc(F)c2F)cc1	169690381	BCFZLAYIPUNVPL-QSKQTVPSSA-N	313.254	4.492	10	1	DICF	
O=c1cc(Cl)[c-](/N=N/c2ccc([N+](=O)[O-])cc2)c(Cl)c1	169690195	VNFXYGRTSHVHDU-FOCLMDBBSA-N	311.104	4.396	10	1	DICF	
CC(C)(C)[C@@H]1CCc2ncc3c(c2C1)C(=O)c1ccccc1C3=O	169306894	IAMLAKVONWARSS-GFCCVEGCSA-N	319.404	4.008	10	1	DICF	
C[C@H](CO)c1cc2c(c(O)c1O)C1=CCCC(C)(C)[C@]1(C)C=C2	13299284	ZVNOTTKXEKKEQE-MPBGBICISA-N	314.425	4.430	10	1	DICF	biogenic
CC(C)c1cc2c(c(O)c1O)[C@@H]1CCCC(C)(C)[C@H]1C(=O)C2	2356447146	WHPUGEGZSUZLIB-BLLLJJGKSA-N	302.414	4.256	10	1	DICF	
C/C=C/c1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(O)c1)O2	238775203	UKKOBYISDCTTBC-GLLSUHBFSA-N	312.365	4.377	10	1	DICF	
C=C/[N+]([O-])=N/CCCCCCCCn1cc(C(C)(C)C)nn1	1857561857	CMFURTZTHRYPFR-FXBPSFAMSA-N	307.442	4.022	10	1	DICF	
Cc1cc([N+](=O)[O-])c2c(c1C)[C@H]1C=CC[C@@H]1[C@@H](c1ccccn1)N2	13151310	MCNJIEZWPGNTHD-DEYYWGMASA-N	321.380	4.433	10	1	DICF	
O=C(/N=N/c1c(O)[nH]c2ccccc12)c1ccc2ccccc2n1	103966512	FMJXPWRXAJUTFB-QURGRASLSA-N	316.320	4.346	10	1	DICF	
Cc1ccc(O)c2c1[C@H](C)C[C@@]21NCCc2c1sc(C)c2C	963007200	HCNDQKYJSZOESU-NSPYISDASA-N	313.466	4.275	10	1	DICF	
O=c1ccc(Nc2c3ccccc3nc3ccccc23)ccc1O	5162763	STRQXZGMERNEEG-UHFFFAOYSA-N	314.344	4.197	10	1	DICF	
CCc1ncnc(N[C@@H](CC)c2ccc(N(C)C)cc2)c1Cl	28887528	QBNFYMRWWYRVGT-AWEZNQCLSA-N	318.852	4.322	10	1	DICF	
CNc1c(-c2ccc(O)c(O)c2)[nH]c2ccc(F)c(Cl)c12	587631181	IOBPUEPCUAGXNU-UHFFFAOYSA-N	306.724	4.080	10	1	DICF	
CN1C=CC2=C3C4=C(CCN4c4ccccc42)c2ncsc2[C@H]31	2356834270	KMROWOZHLSPGIP-SFHVURJKSA-N	317.417	4.046	10	1	DICF	
CN(C)c1ccc(C=C2SC(=O)N=C2Nc2ccccc2)cc1	1857621581	GPZUGLGTEVFXHX-UHFFFAOYSA-N	323.421	4.471	10	1	DICF	
O=[N+]([O-])c1ccccc1/N=N\c1c(O)[nH]c2ccc(F)cc12	102910190	FYZNPMQZCVZJNL-ZCXUNETKSA-N	300.249	4.336	10	1	DICF	
Oc1ccc(N=Nc2ccc3c(c2)OCCO3)c2cccnc12	253916296	XDRNYKAWKXMSIB-UHFFFAOYSA-N	307.309	4.127	10	1	DICF	
CN(C)c1ccc(C(N)(c2ccccc2)c2ccccc2)cc1	238776027	MWSCCSHVWUAENQ-UHFFFAOYSA-N	302.421	4.003	10	1	DICF	
CCC1=COC[C@H]2[C@H]1C[C@H]1c3c(c4ccccc4n3C)C[C@H]2N1C	2356423022	LSTHOTMJAIHSME-UUXHPUJUSA-N	322.452	4.036	10	1	DICF	
Nc1ccc2c(Nc3ccccc3)c3ccc(N)cc3nc2c1	5162467	IKTQXUFHSUDVHW-UHFFFAOYSA-N	300.365	4.296	10	1	DICF	
CC(C)/C=C/c1c(O)cc(/C=C/c2ccc(O)c(O)c2)cc1O	103213304	YOWZUITYQFPEGQ-JLVHPEPXSA-N	312.365	4.349	10	1	DICF	
O=C1CCCN1[C@@H](c1ccccc1)c1c(O)ccc2ccccc12	1772598443	HQLPQRBVHRGTJK-NRFANRHFSA-N	317.388	4.257	10	1	DICF	
Oc1cc(/C=C/c2csc(-c3ccccc3)n2)cc(O)c1O	72116416	RLFXUPDTZZURRF-VOTSOKGWSA-N	311.362	4.097	10	1	DICF	
[N-]=[N+]=NCCCCCCc1nc2ccc(Br)nc2[nH]1	587259070	AHADKTDWHWBNGC-UHFFFAOYSA-N	323.198	4.134	10	1	DICF	
Cc1ccc2c(c1)c(/N=N\c1cccc(C(=O)O)c1)c(O)n2C	102705121	OOAMYKPVGZFXQX-HNENSFHCSA-N	309.325	4.306	10	1	DICF	
Cc1cn(C)c2cc3c(cc12)N(C(=O)Nc1ccccc1)CC3	27555050	JPVYSOVUBYKWEX-UHFFFAOYSA-N	305.381	4.081	10	1	DICF	
Cc1ccc(-c2cc3c(c(C)n2)C(=O)c2ccccc2C3=O)cc1	96934756	ZOOAOJMDRIUWCG-UHFFFAOYSA-N	313.356	4.141	10	1	DICF	
Cc1[nH]c2ccccc2c1C(=O)C(=O)c1coc2ccccc12	587280635	OHFKLDONAFLHJL-UHFFFAOYSA-N	303.317	4.288	10	1	DICF	
CSc1ccc(-c2coc3c2C(=O)c2ccccc2C3=O)cc1	1857633721	KPYPFYOXKVMRGM-UHFFFAOYSA-N	320.369	4.444	10	1	DICF	
CCC(=O)N[C@@H](c1cc(Cl)c2ccccc2c1O)C1CC1	36388620	MAUSATDDROJNKT-MRXNPFEDSA-N	303.789	4.176	10	3	DICF	
COc1ccccc1-c1ccc2c(c1)C(=O)C(=O)c1ccccc1-2	13862846	GWCIDKPVRZSXHK-UHFFFAOYSA-N	314.340	4.408	10	1	DICF	
Oc1ccc(/N=N/c2ccc3c(c2)OCCO3)c2cccnc12	6045373	XDRNYKAWKXMSIB-FMQUCBEESA-N	307.309	4.127	10	1	DICF	
CC=Cc1cc(OC)c2c(c1)[C@H](C)[C@@H](c1ccc(O)c(O)c1)O2	2356644805	UKKOBYISDCTTBC-VOJFVSQTSA-N	312.365	4.377	10	1	DICF	
Nc1ccc(Oc2ccc3nc(-c4cncc(F)c4)[nH]c3c2)cc1	587177339	WNPIMQUQUMJXQA-UHFFFAOYSA-N	320.327	4.139	10	1	DICF	
Cc1ccc(N2C(=O)[C@@H](N=[N+]=[N-])[C@H]2/C=C/c2ccccc2)cc1	72176845	DPINIMHTFWAHHL-FPRCLYBRSA-N	304.353	4.103	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)C[C@H]1C(=O)CCC(C)(C)[C@@H]1C=C2	169648699	QDLMUOOPHUAUNA-HZPDHXFCSA-N	314.425	4.412	10	1	DICF	
O=C1c2ccccc2/C(=C/c2ccc(O)c(O)c2)c2sccc21	35080139	LPNAKYRQQDDDLE-DHDCSXOGSA-N	320.369	4.293	10	1	DICF	
CCC(=O)N[C@@H](c1cc(Cl)c2ccccc2c1O)C(C)C	36388619	LRDXOECFSAKZOX-MRXNPFEDSA-N	305.805	4.422	10	3	DICF	
O=C1/C(=C\c2cccnc2)c2ccccc2N1Cc1ccccc1	29124198	FYPHFJSFKUSHBG-UYRXBGFRSA-N	312.372	4.169	10	1	DICF	
O=C1CCCN1[C@H](c1ccccc1)c1c(O)ccc2ccccc12	1772598444	HQLPQRBVHRGTJK-OAQYLSRUSA-N	317.388	4.257	10	1	DICF	
Oc1ccc([C@@H]2CCCN(c3ccnc4ccccc34)C2)cc1O	169304429	IQMLRQKODHMLSS-OAHLLOKOSA-N	320.392	4.030	10	3	DICF	
CCC(=O)N[C@H](c1cc(Cl)c2ccccc2c1O)C1CC1	36380905	MAUSATDDROJNKT-INIZCTEOSA-N	303.789	4.176	10	3	DICF	
Nc1ccc(OCCCCCCCOc2ccc(N)cc2)cc1	1841180	JBXBSFFXAMVASC-UHFFFAOYSA-N	314.429	4.259	10	1	DICF	
COc1cccc(-c2csc(/N=N/Cc3ccncc3)n2)c1	169723895	JXRWEPYKZNZDPZ-CZIZESTLSA-N	310.382	4.498	10	1	DICF	
CC(C)(C)c1cccc(NCc2cc([N+](=O)[O-])ccc2O)c1	1857568671	CEARGBJHAJUMLU-UHFFFAOYSA-N	300.358	4.210	10	1	DICF	
CCCCSC(=S)c1c(C)nn(-c2ccccc2)c1O	1857653485	ZPNRWTVHXKDASD-UHFFFAOYSA-N	306.456	4.095	10	1	DICF	
CC(C)=CCC/C(C)=C/COC(=O)/C=C/c1ccc(O)c(O)c1	34658265	ORKOCTJFEOMBGA-WSZGUFMCSA-N	316.397	4.347	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)[C@H]1CCCC(C)(C)[C@H]1C(=O)C2	2356447147	WHPUGEGZSUZLIB-MLGOLLRUSA-N	302.414	4.256	10	1	DICF	
Cc1cccc(O)c1[C@@]1(C)c2c(F)cccc2C[C@@H]2CCCN21	963101331	RBTIUDREPWEPQQ-YWZLYKJASA-N	311.400	4.124	10	1	DICF	
COc1ccc(C/N=N/c2ccc(Br)cc2)cc1O	169721396	MAZWDLPGOBNHTL-WUKNDPDISA-N	321.174	4.447	10	1	DICF	
C[C@]12CC=C3[C@H](CC[C@H]4C(=S)C(=O)CC[C@]34C)[C@@H]1CCC2=O	261084156	CGTWLZRZZIZDQU-KGWKWVOOSA-N	316.466	4.067	10	1	DICF	
CN(C)/N=N\c1ccc(-c2cn(Cc3ccccc3)cn2)cc1	102679437	ADUCKIPCSWJRSM-MRCUWXFGSA-N	305.385	4.159	10	1	DICF	
Cc1cc(C(=O)O)c(C)n1-c1ccc(C(F)(F)F)c(Cl)c1	1911580978	WSQNKFOYVTTXAE-UHFFFAOYSA-N	317.694	4.465	10	1	DICF	
COc1cccc([C@H]2Nc3ccc(C(=O)O)cc3[C@@H]3C=CC[C@H]23)c1	75022	JRAQFPDPZOUMRM-JTDSTZFVSA-N	321.376	4.220	10	1	DICF	
O=[N+]([O-])c1ccc(/N=N\c2c(O)[nH]c3ccc(F)cc23)cc1	17780565	RXBGCWCZHOBZHB-ZCXUNETKSA-N	300.249	4.336	10	1	DICF	
Cc1ccc(-c2nnc(O)c(O)c2/N=N\c2ccccc2)cc1	102584864	MHGFVRPDGKAVLG-ZZEZOPTASA-N	306.325	4.279	10	1	DICF	
Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1N	26843242	RAKRBMRAEKCZEJ-UHFFFAOYSA-N	300.365	4.296	10	1	DICF	
Cn1c(O)c(/N=N/C(=O)c2cccc(Cl)c2)c2ccccc21	100704190	YUDHSOPCRPRCIT-VHEBQXMUSA-N	313.744	4.461	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)[C@]1(C)CCCC(C)(C)[C@@]1(O)CC2	13302573	NQRRISXRTSRHFV-PMACEKPBSA-N	318.457	4.366	10	1	DICF	biogenic
Oc1csc([C@H]2NCCc3cccc(-c4ccccc4)c32)c1	962661815	AQXYKYVCWOTREM-LJQANCHMSA-N	307.418	4.356	10	1	DICF	
C[n+]1c2ccccc2c(Nc2cccc(N)c2)c2ccccc21	26847945	WJJMBCHXSPCYDR-UHFFFAOYSA-O	300.385	4.143	10	1	DICF	
CCN(CC)c1ccc(C/N=N/c2ccc([N+](=O)[O-])cn2)cc1	169692285	WZQVICJKUIIZFN-VHEBQXMUSA-N	313.361	4.120	10	1	DICF	
Cc1c(CNc2ccccc2)oc2c1C(=O)C(=O)c1ccccc1-2	169353281	WKMSNPQVWFRXDD-UHFFFAOYSA-N	317.344	4.246	10	1	DICF	
Nc1ccc2c(Nc3ccc(O)cc3)c3ccc(N)cc3nc2c1	5161935	AKHSRRVGTGMBMM-UHFFFAOYSA-N	316.364	4.002	10	1	DICF	
CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@@H]1C(=O)C2=O	13302605	KVTOPOITUALWOF-ICSRJNTNSA-N	314.425	4.365	10	1	DICF	endogenous,in-man
C[C@@H](CO)c1cc2c(c(O)c1O)C1=CCCC(C)(C)[C@]1(C)C=C2	13299283	ZVNOTTKXEKKEQE-FKIZINRSSA-N	314.425	4.430	10	1	DICF	biogenic
[N-]=[N+]=N[C@@H]1C(=O)N(c2ccc(Cl)cc2)[C@@H]1/C=C/c1ccccc1	72177030	HOCPIFKVMWTBAM-SNOKEQIZSA-N	324.771	4.448	10	1	DICF	
Cc1cc(Cl)cc2c(/N=N/C(=O)c3ccncc3)c(O)[nH]c12	103966592	SPDSJZOOWSJUJK-FMQUCBEESA-N	314.732	4.154	10	1	DICF	
CSc1nc(Oc2ccc(N)cc2)c2ccn(C(C)C)c2n1	95554071	JPKWOEHQAMHUDH-UHFFFAOYSA-N	314.414	4.109	10	1	DICF	
Oc1ccc(-c2csc(Cc3c[nH]c4ccccc34)n2)cc1O	6721521	TXDXXYGZUAMHTF-UHFFFAOYSA-N	322.389	4.293	10	1	DICF	
Cc1c(CNC2CCCCC2)oc2c1C(=O)C(=O)c1ccccc1-2	169353280	WQAYVQMOYOURCP-UHFFFAOYSA-N	323.392	4.056	10	1	DICF	
O=C(O)c1ccc(/N=N/c2c(-c3ccccc3)noc2O)cc1	8553281	IDCJDCHMKGBDGJ-ISLYRVAYSA-N	309.281	4.161	10	1	DICF	
COc1ccccc1C/N=N/c1nc(C)cc(C(F)(F)F)n1	169720498	UAZRXMNGKFDWLI-DYTRJAOYSA-N	310.279	4.096	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)C[C@@]1(O)CCCC(C)(C)[C@@H]1CC2	14515191	XZANDTPHDIYTME-JXFKEZNVSA-N	318.457	4.267	10	1	DICF	biogenic
CCOC(=O)c1c(C)[nH]c(N=Nc2cccc(OC)c2)c1C	253915996	PIPALFJORLHUMM-UHFFFAOYSA-N	301.346	4.232	10	1	DICF	
C=C/[N+]([O-])=N/CCCCCCCCn1cc(CCC(C)C)nn1	1857549135	AYKUSRQLMODCPR-PYCFMQQDSA-N	321.469	4.313	10	1	DICF	
CN(C)c1ccc(/C=C/c2sc3ccc(F)cc3[n+]2C)cc1	82155621	KQYOEQYFGHCPDP-UHFFFAOYSA-N	313.421	4.101	10	1	DICF	
Cc1cc(/N=N\C(=O)c2ccccc2O)c2ccccc2c1O	102776310	OHDMSSCAPMJWRF-VXPUYCOJSA-N	306.321	4.484	10	1	DICF	
CCN(C)c1ccc([C@H]2NCCc3c2sc(C)c3C)cc1	963008062	JBDHSRIKEYQHCN-QGZVFWFLSA-N	300.471	4.056	10	1	DICF	
COc1ccc(/N=N\Cc2ccc(O)c(Br)c2)cc1	169719952	FWKYTCAFNGOILB-MSUUIHNZSA-N	321.174	4.447	10	1	DICF	
[N-]=[N+]=NCCCCCCc1nc2cc(Br)cnc2[nH]1	587260279	PTEKCSWSUDRBRF-UHFFFAOYSA-N	323.198	4.134	10	1	DICF	
Oc1ccc(C/N=N/c2ccc(Br)cc2)cc1O	169721401	RRXMJSKGHUWCFG-FOCLMDBBSA-N	307.147	4.144	10	1	DICF	
O=C(O)c1cc(C(=O)O)c2cc(/N=N/c3ccccc3)ccc2n1	13473782	PJILPUSLVMMWEV-FMQUCBEESA-N	321.292	4.047	10	1	DICF	
Oc1ccc(/N=N\c2ccc3c(c2)OCCO3)c2ncccc12	13637776	JCDTVGMPPNKKIW-VXPUYCOJSA-N	307.309	4.127	10	1	DICF	
COc1ccc(N(Cc2ccc([N+](=O)[O-])cc2)CC(C)C)cc1	28864037	DULUTFAJHVMTTA-UHFFFAOYSA-N	314.385	4.266	10	1	DICF	
CCOc1ccccc1N=Nc1c(C)[nH]n(-c2ccccc2)c1=O	299849278	DQGDOVYHMJPBKW-UHFFFAOYSA-N	322.368	4.288	10	1	DICF	
C=C1C=C(C)n2nc(N)c(N=Nc3cccc(Cl)c3)c2N1	957599309	OEPWOAIMHVTMDB-UHFFFAOYSA-N	300.753	4.334	10	1	DICF	
COc1cccc(-c2csc(/N=N/Cc3cccnc3)n2)c1	169723892	IXOCXZXEZASNBK-CZIZESTLSA-N	310.382	4.498	10	1	DICF	
Cn1c(O)c(N=NC(=O)c2cccc(Cl)c2)c2ccccc21	617988263	YUDHSOPCRPRCIT-UHFFFAOYSA-N	313.744	4.461	10	1	DICF	
Oc1ccc2[nH]c(-c3ccccc3)nc2c1CN1CCCCCC1	84604448	XTUCJQGWWBLNTQ-UHFFFAOYSA-N	321.424	4.312	10	1	DICF	
CCOC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccc(C)cc1	96937640	NVVVWCDDUIMDQC-KRWDZBQOSA-N	324.380	4.008	10	1	DICF	
CSc1ccc(C(=O)C(=O)c2ccc(SC)s2)s1	1638761	SRBQRVICMHODQL-UHFFFAOYSA-N	314.478	4.319	10	1	DICF	
Cc1cc(F)cc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)c1O	963099626	IETSAFKOYSNAFQ-YJBOKZPZSA-N	315.363	4.089	10	1	DICF	
Oc1ccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)cc1	13130413	ZDYVBANLKXRHDJ-VHEBQXMUSA-N	312.354	4.060	10	1	DICF	
Cc1ccc2c(c1)sc(/C=C/c1ccc(N(C)C)cc1)[n+]2C	73197493	JRLFZSGKIAWSGP-UHFFFAOYSA-N	309.458	4.271	10	1	DICF	
O=C1c2ccccc2C(=O)c2oc(/C=C/c3ccccc3)cc21	95553825	INIWJLIODBVHRR-ZHACJKMWSA-N	300.313	4.225	10	1	DICF	
Oc1cccc(NC(=S)/N=N\c2c(O)[nH]c3ccccc23)c1	102594700	SHCOKJXUBHABPM-HNENSFHCSA-N	312.354	4.060	10	1	DICF	
COC(=O)/N=[N+](\[O-])[C@H](c1ccc(OC)cc1)C1CCCCC1	6484480	HPXCZPHXMGWMRR-DVEDPGPFSA-N	306.362	4.046	10	1	DICF	
CCOC(=O)CCC[C@H](N=O)c1ccc2ccccc2c1O	169712547	JUXDOXQRSCSWFM-HNNXBMFYSA-N	301.342	4.086	10	1	DICF	
Nc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1	87612849	UGPJXLDHTGOAHL-UHFFFAOYSA-N	312.354	4.044	10	1	DICF	
CC(C)c1ccc2c(c1O)CC[C@H]1C3=COC(=O)C3=CC[C@]21C	238736941	VIYFRTDWJXBEDM-FXAWDEMLSA-N	310.393	4.107	10	1	DICF	
C=C1C=C(C)n2nc(N)c(N=Nc3ccc(Cl)cc3)c2N1	957608697	AAXIQKRMNAHZOG-UHFFFAOYSA-N	300.753	4.334	10	1	DICF	
Oc1ccccc1CNc1ccccc1NCc1ccccc1O	38232993	HGBSHORRPLIYFU-UHFFFAOYSA-N	320.392	4.322	10	1	DICF	
Oc1ccc(NC(=S)/N=N\c2c(O)[nH]c3ccccc23)cc1	102776048	ZDYVBANLKXRHDJ-HNENSFHCSA-N	312.354	4.060	10	1	DICF	
N=C(N)c1ccc(/N=N/c2c(N)ncc3ccc(Cl)cc23)cc1	1772583417	LUCBVWQDQMVRTK-GHVJWSGMSA-N	324.775	4.170	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)[C@@]1(CO)CCCC(C)(C)[C@H]1CC2	13302767	ZBPGOZPDUZTLRB-FOIQADDNSA-N	318.457	4.224	10	1	DICF	biogenic
CCC[C@@H]1N=C(c2cccc(OC)c2)C[C@H](c2ccccc2O)N1	4729670	XILIQTNPFVQPHU-UYAOXDASSA-N	324.424	4.051	10	1	DICF	
COc1ccc(CNCc2ccc(N3CCCCCC3)cc2)cc1	8395290	SFIMDCVZYCAZTK-UHFFFAOYSA-N	324.468	4.365	10	1	DICF	
CCN1CCC(=C2c3ccccc3CCc3cc(O)ccc32)[C@H]1C	2356654484	YBBDKUSKFPWNCC-OAHLLOKOSA-N	319.448	4.407	10	1	DICF	
CC(C)/C=C/c1c(O)cc(/C=C\c2ccc(O)c(O)c2)cc1O	13371912	YOWZUITYQFPEGQ-SBYNAHCQSA-N	312.365	4.349	10	1	DICF	endogenous,in-man
CCc1cccc2c(/C=C3\C(=O)Nc4ccc(F)cc43)c[nH]c12	73169506	AEXSZNMNYYRMHU-PXNMLYILSA-N	306.340	4.362	10	1	DICF	
c1csc(C2=NN[C@@H](c3ccc(N4CCCCC4)cc3)C2)c1	103223367	FJVFETJXKDXKPZ-MRXNPFEDSA-N	311.454	4.177	10	1	DICF	
CN(C)CC/C=C1/c2cc(Cl)ccc2CCn2cccc21	1999434	HOVKCSFHZRYZBX-BNCCVWRVSA-N	300.833	4.081	10	1	DICF	in-man
CNc1c(-c2ccc(O)c(O)c2)[nH]c2c(C)cc(Cl)cc12	587626308	FSQUEFXYEMZCQZ-UHFFFAOYSA-N	302.761	4.250	10	1	DICF	
CNc1c(-c2ccc(O)c(O)c2)[nH]c2cc(Cl)c(F)cc12	587631894	ZLOLOLHFRRETGH-UHFFFAOYSA-N	306.724	4.080	10	1	DICF	
C[C@]12CC[C@H](N=NN)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@H]12	2356864400	VUJVSHBZIINVHY-FMKNUBLKSA-N	319.493	4.085	10	1	DICF	
CC(C)[C@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@@H]2C=CC[C@H]21	13146618	BHMAAIAPZUZRTC-JRKPZEMJSA-N	308.765	4.064	10	1	DICF	
CCOC(=O)c1c(/N=N/N(C)C)sc(-c2ccccc2)c1C	45258408	ZVOOLNVRBRNKHS-ISLYRVAYSA-N	317.414	4.461	10	1	DICF	
CCCN1Cc2cc(C)ccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21	13603420	IFODQCSLFYJCSE-WIYYLYMNSA-N	323.436	4.079	10	1	DICF	
CN(C)CCCN(/N=N/c1c(F)cccc1F)c1ccccc1	45298845	DKYKVJYVKOPXJD-QZQOTICOSA-N	318.371	4.422	10	1	DICF	
O=[N+]([O-])c1ccc2[nH]c(O)c(/N=N\c3ccc(F)cc3)c2c1	15880026	CSEZAKNPGIMDMT-ZCXUNETKSA-N	300.249	4.336	10	1	DICF	
CC(C)=CCc1c(O)cc(O)cc1/C=C/c1ccc(O)c(O)c1	200391661	IUXDDIIXDZFMBF-GQCTYLIASA-N	312.365	4.188	10	1	DICF	
CCOC(=O)/C=C/c1cc(O)c(O)cc1-c1cc2ccccc2o1	1772615770	XGEZOVPKJUKONH-BQYQJAHWSA-N	324.332	4.087	10	1	DICF	
Cc1ccc(C)n1-c1cccc(C(=O)c2ccccc2)c1C(=O)O	219902026	NLKWYKZMMNHALN-UHFFFAOYSA-N	319.360	4.023	10	1	DICF	
CC(C)c1cc2c(cc1O)[C@]1(C)CCCC(C)(C)[C@H]1C(=O)C2=O	13302609	KVTOPOITUALWOF-QUCCMNQESA-N	314.425	4.365	10	1	DICF	endogenous,in-man
NCc1ccc([C@@H]2Nc3c(F)cc(F)cc3[C@@H]3C=CC[C@@H]32)cc1	84759285	SCSDNLHYMQEWLD-VKJFTORMSA-N	312.363	4.250	10	1	DICF	
O=[N+]([O-])c1ccccc1N=Nc1c(O)[nH]c2ccc(F)cc12	299814178	FYZNPMQZCVZJNL-UHFFFAOYSA-N	300.249	4.336	10	1	DICF	
CCCOC(=O)c1c(O)csc1Nc1ccc(C)c(C)c1	169730424	ABZSHKRXRZKODU-UHFFFAOYSA-N	305.399	4.381	10	1	DICF	
c1csc(C2=NN[C@H](c3ccc(N4CCCCC4)cc3)C2)c1	103223364	FJVFETJXKDXKPZ-INIZCTEOSA-N	311.454	4.177	10	1	DICF	
COc1ccc([C@@H]2[C@H](CCN=[N+]=[N-])C(=O)N2c2ccccc2)cc1	49052835	WXMFABNBJGXJED-DLBZAZTESA-N	322.368	4.100	10	1	DICF	
CC(C)c1ccc(Cc2ccc(C(C)C)c(O)c2O)c(O)c1O	2356328679	FFNJJDOZGFQMOU-UHFFFAOYSA-N	316.397	4.347	10	1	DICF	
C[C@H](CO)c1cc2c(c(O)c1O)C1=CCCC(C)(C)[C@@]1(C)C=C2	13299287	ZVNOTTKXEKKEQE-ODXCJYRJSA-N	314.425	4.430	10	1	DICF	biogenic
Oc1cc(/N=N\c2ccc(Br)cc2)nc(=S)[nH]1	17259651	IFKBPRPRSUOAMP-PFONDFGASA-N	311.164	4.023	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)C[C@@H]1C(=O)CCC(C)(C)[C@@H]1CC2	2356576100	NZIDMQCQQKMDNX-JKSUJKDBSA-N	316.441	4.331	10	1	DICF	
Cc1cc([N+](=O)[O-])c2c(c1C)[C@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2	13151309	MCNJIEZWPGNTHD-IYOUNJFTSA-N	321.380	4.433	10	1	DICF	
CC(C)c1cc2c(cc1O)[C@@]1(C)CCCC(C)(C)[C@H]1C(=O)C2=O	13302612	KVTOPOITUALWOF-UYAOXDASSA-N	314.425	4.365	10	1	DICF	endogenous,in-man
CCC(=C(CC)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1	2356811324	BMZDNFTWCWJBFC-UHFFFAOYSA-N	300.354	4.240	10	1	DICF	
CCc1ccc(C2=N[C@H](C(C)C)N[C@H](c3ccccc3O)C2)cc1	4729508	KZZDAPWKFDPEBZ-FPOVZHCZSA-N	322.452	4.460	10	1	DICF	
Cc1cc(O)nc(N=Nc2c(O)[nH]c3c(C)cc(Cl)cc23)n1	617960099	DRPUZFRIHMIYRJ-UHFFFAOYSA-N	317.736	4.055	10	1	DICF	
Cc1cccc(O)c1[C@]1(C)c2c(F)cccc2C[C@@H]2CCCN21	963101327	RBTIUDREPWEPQQ-MGPUTAFESA-N	311.400	4.124	10	1	DICF	
c1ccc2nc(/N=N/Cc3ccc4c(c3)OCCO4)ccc2c1	169690037	VLPZQGOYHUXETP-XUTLUUPISA-N	305.337	4.290	10	1	DICF	
COC(=O)c1sccc1N=Nc1c(O)[nH]c2ccc(F)cc12	617960097	DAFXPAYXNGQWSH-UHFFFAOYSA-N	319.317	4.276	10	1	DICF	
CC(C)/C=C\c1c(O)cc(/C=C/c2ccc(O)c(O)c2)cc1O	208477053	YOWZUITYQFPEGQ-MOXCDBQTSA-N	312.365	4.349	10	1	DICF	
Cc1cc(O)c([C@@H]2NCCc3cc(C)c(F)cc32)c(Cl)c1	962093554	PWHVFQKFAIVXAP-QGZVFWFLSA-N	305.780	4.037	10	1	DICF	
CC[C@@]1(c2ccc(C)cc2O)NCCc2c1sc(C)c2C	963008055	JADONERXRBXCLK-SFHVURJKSA-N	301.455	4.178	10	1	DICF	
O=C(O)c1ccc(/N=N/C=C/[CH-]c2ccccc2[N+](=O)[O-])cc1	169700631	FQGPUAXAPGMDKZ-YREZNJBWSA-N	310.289	4.143	10	1	DICF	
CC(=O)c1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1	1857614524	GDOHEIGGFQBMCL-WOJGMQOQSA-N	304.345	4.179	10	1	DICF	
Cc1cccc(O)c1[C@@]1(C)c2c(F)cccc2C[C@H]2CCCN21	963101329	RBTIUDREPWEPQQ-QRWLVFNGSA-N	311.400	4.124	10	1	DICF	
O=[N+]([O-])c1ccc2[nH]c(O)c(/N=N/c3ccc(F)cc3)c2c1	101777612	CSEZAKNPGIMDMT-ISLYRVAYSA-N	300.249	4.336	10	1	DICF	
COC(=O)N=Nc1c(O)n(Cc2ccccc2)c2ccccc12	253960921	CLMVIZGECYJGDX-UHFFFAOYSA-N	309.325	4.245	10	1	DICF	
Nc1ccc(Nc2nc(NC3CCCC3)c3ccccc3n2)cc1	653835864	QDFNTPGVPJPEHU-UHFFFAOYSA-N	319.412	4.310	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)[C@]1(CO)CCCC(C)(C)[C@H]1CC2	13302765	ZBPGOZPDUZTLRB-QRWLVFNGSA-N	318.457	4.224	10	1	DICF	biogenic
Nc1c2ccccc2nc2c(C(=O)NC3CCCCC3)cccc12	29484094	OFEKFOIRVVGUED-UHFFFAOYSA-N	319.408	4.033	10	1	DICF	
COc1ccc([C@@H](C)/N=N/c2ccc(C(=O)O)cc2)cc1OC	169688463	XWDQFZBDPVCKPE-VFGLMNNVSA-N	314.341	4.247	10	1	DICF	
Cc1[nH]nc(O)c1/N=N\c1ccc(Br)c(Cl)c1	18137410	KVELEOAYXWGCEU-PFONDFGASA-N	315.558	4.255	10	1	DICF	
Cc1cccc2nc(-c3ccccn3)c(Nc3ccccc3)n12	38139208	ZWSQPDKVZSFQEV-UHFFFAOYSA-N	300.365	4.448	10	1	DICF	
Oc1ccccc1[C@@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23	45337202	XIMKLHYULBNLQV-IBGZPJMESA-N	313.360	4.450	10	1	DICF	
C[C@]12CC=C3[C@@H](CC[C@H]4C(=S)C(=O)CC[C@]34C)[C@@H]1CCC2=O	261084153	CGTWLZRZZIZDQU-DOMJJGQYSA-N	316.466	4.067	10	1	DICF	
Cc1ccc2nc(-c3ccccn3)c(NCc3ccccc3)n2c1	319791	NRIWEOTWPRBBHN-UHFFFAOYSA-N	314.392	4.317	10	1	DICF	
CC(C)C=Cc1c(O)cc(C=Cc2ccc(O)c(O)c2)cc1O	2356648386	YOWZUITYQFPEGQ-UHFFFAOYSA-N	312.365	4.349	10	1	DICF	
COc1ccc(/C(C)=C2\SC(c3ccc(C)cc3)=NC2=O)cc1	84652252	YKGPOYMRORJVEM-LGMDPLHJSA-N	323.417	4.455	10	1	DICF	
C[n+]1ccc(/C=C/c2ccc([N+](C)(C)C)cc2)c2ccccc21	36381205	OKZAQNJZMAPHEF-FMIVXFBMSA-N	304.437	4.031	10	1	DICF	
COc1cccc(/N=N/Cc2cccc(Br)c2O)c1	169689576	FTFPTODESMONSS-WUKNDPDISA-N	321.174	4.447	10	1	DICF	
[N-]=[N+]=NCCCCCCc1nc2cc(C(F)(F)F)ncc2[nH]1	587259763	IEITXACLTQBCRM-UHFFFAOYSA-N	312.299	4.390	10	1	DICF	
CCC[C@H]1N=C(c2cccc(OC)c2)C[C@@H](c2ccccc2O)N1	4729663	XILIQTNPFVQPHU-ICSRJNTNSA-N	324.424	4.051	10	1	DICF	
CCCN(CCCc1ccc(F)cc1)CCc1ccc(N)cc1	49802873	BDXDFEBSLLZXMB-UHFFFAOYSA-N	314.448	4.295	10	1	DICF	
Oc1cc(/C=C\c2csc(-c3ccccc3)n2)cc(O)c1O	72116306	RLFXUPDTZZURRF-SREVYHEPSA-N	311.362	4.097	10	1	DICF	
CC(C)CC(=O)/N=N/c1c(O)[nH]c2ccc(Br)cc12	103960129	MKQGQOJSDHYPPM-WUKNDPDISA-N	324.178	4.292	10	1	DICF	
O=[N+]([O-])c1ccccc1/N=N/c1c(O)[nH]c2ccc(F)cc12	16922533	FYZNPMQZCVZJNL-ISLYRVAYSA-N	300.249	4.336	10	1	DICF	
CCOC(=O)c1c(O)csc1Nc1ccc2c(c1)CCCC2	169730434	ZTPFZTBUQDMLGJ-UHFFFAOYSA-N	317.410	4.253	10	1	DICF	
C[C@]12CC[C@H](N=NN)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@H]12	2356864402	VUJVSHBZIINVHY-XCBYOTJYSA-N	319.493	4.085	10	1	DICF	
CCOC(=O)c1ccc2nc(CCCCCCN=[N+]=[N-])[nH]c2c1	587260645	XQZYJQBQTNHWPP-UHFFFAOYSA-N	315.377	4.153	10	1	DICF	
CCc1ccc(C2=N[C@@H](C(C)C)N[C@H](c3ccccc3O)C2)cc1	4729509	KZZDAPWKFDPEBZ-PZJWPPBQSA-N	322.452	4.460	10	1	DICF	
COC(=O)/N=N/c1c(O)n(Cc2ccccc2)c2ccccc12	101491799	CLMVIZGECYJGDX-VHEBQXMUSA-N	309.325	4.245	10	1	DICF	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)C(=S)C[C@]34C)[C@@H]1CCC2=O	169684354	UOASYUFWJYPUBY-NMTWTYPRSA-N	318.482	4.147	10	1	DICF	
Oc1ccc(CC[C@H]2CCC[C@H](c3ccc(O)c(O)c3)O2)cc1	2356413843	LCZDRNJWCTYBNI-VQIMIIECSA-N	314.381	4.046	10	1	DICF	
Cc1ccc(NCCCn2c3c(c4ccccc42)CCNC3)cc1	1857548555	XKEDITXHBGFVKC-UHFFFAOYSA-N	319.452	4.098	10	1	DICF	
[N-]=[N+]=NCCc1cnc2cccc3c2c1-c1ccccc1C3=O	587105153	QMIXNPGSNRUVTG-UHFFFAOYSA-N	300.321	4.299	10	1	DICF	
Oc1ccccc1[C@H]1Nc2ccccc2-c2ccnc3[nH]cc1c23	45337204	XIMKLHYULBNLQV-LJQANCHMSA-N	313.360	4.450	10	1	DICF	
Cc1cc(F)cc([C@H]2c3ccc(F)cc3C[C@H]3CCCN32)c1O	963099614	IETSAFKOYSNAFQ-CRAIPNDOSA-N	315.363	4.089	10	1	DICF	
C[C@]12CCC(=O)C(=S)[C@@H]1CC[C@H]1C2=CC[C@]2(C)C(=O)CC[C@H]12	261084159	CGTWLZRZZIZDQU-XIGDWMAMSA-N	316.466	4.067	10	1	DICF	
CCc1ccc(CC)n1-c1cccc(Br)c1[N+](=O)[O-]	587937088	NWXSAVYZGGQBBE-UHFFFAOYSA-N	323.190	4.273	10	1	DICF	
COc1ccc(N(C)Cc2coc(-c3ccccc3C)n2)cc1	72183550	OWLMZFHIMQKDGB-UHFFFAOYSA-N	308.381	4.295	10	1	DICF	
Cc1cc(O)c([C@H]2NCCc3cc(C)c(F)cc32)c(Cl)c1	962093338	PWHVFQKFAIVXAP-KRWDZBQOSA-N	305.780	4.037	10	1	DICF	
Cc1oc(C(=O)O)cc1COc1ccc(-c2ccc(O)cc2)cc1	169343482	UROGJRSRNHNZAZ-UHFFFAOYSA-N	324.332	4.238	10	1	DICF	
Cc1cc2c(C)c(O)c(O)c(C(=O)O)c2cc1Cc1ccccc1	13435948	HLVHVEMCPVBESZ-UHFFFAOYSA-N	322.360	4.157	10	1	DICF	
O=C1CCCN1[C@@H](c1cccs1)c1c(O)ccc2ccccc12	1772592794	TZTFTJFMZSXIPA-IBGZPJMESA-N	323.417	4.319	10	1	DICF	
CCCc1cc2c(C)cc3c(c2o1)C(=O)c1c(O)cccc1C3=O	473086014	ZYKJEFBTPDHKBV-UHFFFAOYSA-N	320.344	4.175	10	1	DICF	
CCOC(=O)c1c(C)[nH]c(N=Nc2ccc(OC)cc2)c1C	299813214	JTVTYQJGAQTJPU-UHFFFAOYSA-N	301.346	4.232	10	1	DICF	
CCN(CC)c1ccc(C/N=N/c2nc3ccccc3[nH]2)c(O)c1	169690135	RUKZXZWUYFQIEJ-ZBJSNUHESA-N	323.400	4.399	10	1	DICF	
Oc1cccc(NC(=S)/N=N/c2c(O)[nH]c3ccccc23)c1	101571373	SHCOKJXUBHABPM-VHEBQXMUSA-N	312.354	4.060	10	1	DICF	
O=[N+]([O-])c1ccc(/N=N/Cc2cccn2-c2ccccc2)nc1	169689305	GSUAZGCODWWIDM-VHEBQXMUSA-N	307.313	4.064	10	1	DICF	
Cc1[nH]c2ccccc2c1/C=C/c1cc(N)c2ccccc2[n+]1C	96910888	LMTNURHHYFAUOB-UHFFFAOYSA-O	314.412	4.207	10	1	DICF	
Cc1cc2c(n1-c1cccc(C3=NC(C)(C)CO3)c1)CCCC2	587936570	WNKWNZXIAHOCOW-UHFFFAOYSA-N	308.425	4.220	10	1	DICF	
Cc1noc(C)c1/N=N\c1ccc(Br)cc1C(=O)O	13136183	QSFIEXIXAROJPM-PFONDFGASA-N	324.134	4.168	10	1	DICF	
Cc1cc(-c2nnc3n2CCCCC3)c(C)n1-c1ccc(F)cc1	95569974	AXBDECUZZDILLT-UHFFFAOYSA-N	324.403	4.218	10	1	DICF	
O=C(N=Nc1c(O)[nH]c2ccccc12)c1ccc2ccccc2n1	617960100	FMJXPWRXAJUTFB-UHFFFAOYSA-N	316.320	4.346	10	1	DICF	
COc1cc(C/N=N/c2ccc(C(F)(F)F)cn2)ccc1O	169690397	LHGUTDRCSXFPIQ-FMQUCBEESA-N	311.263	4.099	10	1	DICF	
CCOc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1	299847797	RCTOLZDEFSEMIC-UHFFFAOYSA-N	322.368	4.288	10	1	DICF	
Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)n1C1CCCCC1	13762064	ODRFJVIOUFCXSN-UHFFFAOYSA-N	317.454	4.372	10	1	DICF	
Cc1ccc(OCCCn2c3c(c4ccccc42)CCNC3)cc1	1857613887	LKJQPCYXKJRUFZ-UHFFFAOYSA-N	320.436	4.065	10	1	DICF	
Cc1c(O)c(O)cc2c1oc1c3cc(Cl)ccc3oc(=O)c21	1772590017	FNZQYAFLZCAUCL-UHFFFAOYSA-N	316.696	4.065	10	1	DICF	
Cc1cc(O)nc(/N=N/c2c(O)[nH]c3c(C)cc(Cl)cc23)n1	5093473	DRPUZFRIHMIYRJ-FMQUCBEESA-N	317.736	4.055	10	1	DICF	
O=C(O)c1ccc(C/N=N/c2ccc(C(F)(F)F)cn2)cc1	169690731	FMUXCTIVWZQNHR-FMQUCBEESA-N	309.247	4.083	10	1	DICF	
CC(=O)c1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1	261162206	RAXYEQBTKGREFM-UHFFFAOYSA-N	320.352	4.092	10	1	DICF	
CCc1cc([C@@H](Cc2ccc3ccccc3n2)N=O)c(O)cc1O	169687406	JNOVZCYVCVFSQL-QGZVFWFLSA-N	322.364	4.259	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)C[C@H]1C(=O)CCC(C)(C)[C@@H]1CC2	238758617	NZIDMQCQQKMDNX-HZPDHXFCSA-N	316.441	4.331	10	1	DICF	
Cc1[nH]c2ccccc2c1/N=N\c1cc(C(=O)O)cc(C(=O)O)c1	13865366	HYTLUKJIYJEYLQ-VXPUYCOJSA-N	323.308	4.288	10	1	DICF	
CC(=O)c1sc(/N=N/Cc2ccc(N(C)C)cc2)nc1C	169691671	MDADOKWLRDOABR-FBMGVBCBSA-N	302.403	4.004	10	1	DICF	
CC[C@]1(c2ccc(C)cc2O)NCCc2c1sc(C)c2C	963008049	JADONERXRBXCLK-GOSISDBHSA-N	301.455	4.178	10	1	DICF	
CCCCCCC(=O)/N=N\c1c(O)[nH]c2ccc([N+](=O)[O-])cc12	102386011	FIZUMWMGEOMWJC-ZCXUNETKSA-N	318.333	4.362	10	1	DICF	
CCCN(CCc1ccc(O)c(O)c1)CCC1CCCCC1	169323516	POOPBEUHLJSDBH-UHFFFAOYSA-N	305.462	4.323	10	1	DICF	
CC(C)=CCc1c(O)cc(/C=C/c2ccc(O)c(O)c2)cc1O	34501061	QWYZAQGMPWBQTL-SNAWJCMRSA-N	312.365	4.188	10	1	DICF	
CN1/C(=C/C=C\c2sc3ccccc3[n+]2C)Oc2ccccc21	42683286	XIYPTYYZZKPNFQ-UHFFFAOYSA-N	321.425	4.109	10	1	DICF	
O=C(OCc1ccc(-c2ccccc2)cc1)c1cccc(O)c1O	1857557213	WEXNNEOUNWFQPZ-UHFFFAOYSA-N	320.344	4.122	10	1	DICF	
[N-]=[N+]=NCCCCCCc1nc2cc3c(cc2[nH]1)OCCCO3	587260632	WZFNFIAJZPQKNV-UHFFFAOYSA-N	315.377	4.137	10	1	DICF	
CC(C)[C@H]1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2[C@H]2C=CC[C@H]21	19787345	BHMAAIAPZUZRTC-IGJMFERPSA-N	308.765	4.064	10	1	DICF	
CN1CCC(=C2c3cc(Cl)ccc3CCn3cccc32)CC1	28021684	OAVSSHHXIPFXGN-UHFFFAOYSA-N	312.844	4.225	10	1	DICF	
CC(C)(C)[C@H]1CCc2ncc3c(c2C1)C(=O)c1ccccc1C3=O	169306895	IAMLAKVONWARSS-LBPRGKRZSA-N	319.404	4.008	10	1	DICF	
O=C1c2ccccc2C(=O)c2c1oc1cc(O)c3ccccc3c21	13651661	YRRGEYIDGKOHAJ-UHFFFAOYSA-N	314.296	4.067	10	1	DICF	
C[C@@H](CO)c1cc2c(c(O)c1O)C1=CCCC(C)(C)[C@@]1(C)C=C2	13299286	ZVNOTTKXEKKEQE-YUNKPMOVSA-N	314.425	4.430	10	1	DICF	biogenic
Cc1cc2[nH]c(Cl)c(/C=C3\C(=O)Nc4ccccc43)c2cc1O	1661571	FDOYKTRXINPHEN-QPEQYQDCSA-N	324.767	4.328	10	1	DICF	
O=C1Nc2ccccc2/C1=C\c1c(Cl)[nH]c2ccc(O)cc12	26578630	KUWIIHSTSPFZQQ-MDWZMJQESA-N	310.740	4.020	10	1	DICF	
Cc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc[nH]c2)cc1	14956283	NRRZKUNXPQKYFS-ZDLGFXPLSA-N	300.361	4.483	10	1	DICF	
COc1ccc(-c2cc3c(c4c2ccn4C)[C@H]2CC[C@H]3O2)cn1	103111194	KZAHSBDLOYZJSV-HZPDHXFCSA-N	306.365	4.155	10	3	DICF	
Cc1cc(CNOCc2ccccc2)c(C)n1-c1ccc(F)cc1	653842747	FZUNDUJDEBEWAC-UHFFFAOYSA-N	324.399	4.455	10	1	DICF	
Cc1ccc(O)c2c1[C@H](C)C[C@]21NCCc2c1sc(C)c2C	963007203	HCNDQKYJSZOESU-WYRIXSBYSA-N	313.466	4.275	10	1	DICF	
CN(C)c1ccc(-c2nc3c4ccccc4ccc3n2C)cc1	27705901	LPOHMGZWJOIBLA-UHFFFAOYSA-N	301.393	4.460	10	1	DICF	
Oc1ccccc1CNc1cc2cc(OCC3CC3)ccc2cn1	621430179	IVGMNWVVAJPEAP-UHFFFAOYSA-N	320.392	4.341	10	1	DICF	
CCCCCCC(=O)/N=N/c1c(O)[nH]c2ccc([N+](=O)[O-])cc12	13122976	FIZUMWMGEOMWJC-ISLYRVAYSA-N	318.333	4.362	10	1	DICF	
COc1ccc([C@H](C)/N=N/c2ccc(C(=O)O)cc2)cc1OC	169688464	XWDQFZBDPVCKPE-JPFDUWQRSA-N	314.341	4.247	10	1	DICF	
CC[C@]1(c2cccc(Cl)c2O)NCCc2cc(C)c(F)cc21	962141398	CHLSDANXHKOWQI-GOSISDBHSA-N	319.807	4.292	10	1	DICF	
O=NCc1c(O)ccc(-c2ccc(O)cc2)c1-c1ccc(O)cc1	169724840	VZLOADPFUUXNTB-UHFFFAOYSA-N	321.332	4.404	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)[C@]1(CO)CCCC(C)(C)[C@@H]1CC2	13302760	ZBPGOZPDUZTLRB-YWZLYKJASA-N	318.457	4.224	10	1	DICF	biogenic
Cc1cc2oc(=O)c3c4cc(O)c(O)c(C)c4oc3c2cc1C	1772583132	LINCJOKRNJIZFD-UHFFFAOYSA-N	310.305	4.029	10	1	DICF	
CN(C)CCCNc1c2ccccc2nc2cc(Cl)ccc12	28007434	YFHCCDYPXKNVOF-UHFFFAOYSA-N	313.832	4.405	10	1	DICF	
Cc1ccc(-c2nnc(O)c(O)c2N=Nc2ccccc2)cc1	253977516	MHGFVRPDGKAVLG-UHFFFAOYSA-N	306.325	4.279	10	1	DICF	
CN1/C(=C/c2sc3ccccc3[n+]2C)Sc2ccccc21	2509998	KNAIBVNDBYPVAO-UHFFFAOYSA-N	311.455	4.266	10	1	DICF	
CCc1ccc(C2=N[C@H](C(C)C)N[C@@H](c3ccccc3O)C2)cc1	4729511	KZZDAPWKFDPEBZ-CTNGQTDRSA-N	322.452	4.460	10	1	DICF	
CCOC(=O)c1c(C)[nH]c(/N=N\c2ccc(OC)cc2)c1C	15906211	JTVTYQJGAQTJPU-HNENSFHCSA-N	301.346	4.232	10	1	DICF	
Cc1cc(/N=N/Cc2ccc(F)cc2)nc(-n2nc(C)cc2C)n1	169691914	RALJODDIXQZVHK-ZBJSNUHESA-N	324.363	4.011	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@@]1(O)CC2	13302574	NQRRISXRTSRHFV-UXHICEINSA-N	318.457	4.366	10	1	DICF	biogenic
Nc1ccc(Nc2cc(=O)oc3c2ccc2ccccc23)cc1	84602071	LXMWZCRVAJBRDL-UHFFFAOYSA-N	302.333	4.272	10	1	DICF	
c1cc(C2=NN[C@@H](c3ccc(N4CCCCC4)cc3)C2)cs1	103223374	ARNVRJLGUNNLDF-QGZVFWFLSA-N	311.454	4.177	10	1	DICF	
CC1=NNC(=O)/C1=C/c1c(-c2ccccc2)[nH]c2ccc(C)cc12	73140575	XCSBAWVTJHPECJ-RVDMUPIBSA-N	315.376	4.032	10	1	DICF	
CC(C)CC(=O)N=Nc1c(O)[nH]c2ccc(Br)cc12	617960031	MKQGQOJSDHYPPM-UHFFFAOYSA-N	324.178	4.292	10	1	DICF	
COc1ccc2c(c1)/C(=C\c1c(Cl)[nH]c3ccccc13)C(=O)N2	6041623	JKEOUWKPNVUSGY-NTEUORMPSA-N	324.767	4.323	10	1	DICF	
CC(C)[C@@H](c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1)N(C)C	587198966	SLYYPPUNSNFASJ-SFHVURJKSA-N	324.428	4.196	10	1	DICF	
O=[N+]([O-])c1ccc(/N=N/c2c(O)[nH]c3ccc(F)cc23)cc1	100615508	RXBGCWCZHOBZHB-ISLYRVAYSA-N	300.249	4.336	10	1	DICF	
CN(C)c1ccc(/C=C/c2cc(-c3ccccc3)o[n+]2C)cc1	5881508	LXQSWUJGWRAJST-UHFFFAOYSA-N	305.401	4.008	10	1	DICF	
[N-]=[N+]=NCCCCCCc1nc2cc3c(cc2[nH]1)OC(F)(F)O3	587260262	OYTRDFSWCZWWQG-UHFFFAOYSA-N	323.303	4.298	10	1	DICF	
CN(C)CCCN(/N=N/c1cc(F)ccc1F)c1ccccc1	45298483	SAWJFRISRQVNIZ-QZQOTICOSA-N	318.371	4.422	10	1	DICF	
Cc1ccc(CN[C@@H]2CCc3c(n(C)c4ccccc34)C2)cc1	1772642115	SHRJKINVHLWHRC-QGZVFWFLSA-N	304.437	4.134	10	1	DICF	
Nc1ccc(Nc2nc(-c3ccc(F)cc3F)cs2)cc1	89469042	ODTCBMSSGZUSAU-UHFFFAOYSA-N	303.337	4.414	10	1	DICF	
CCCc1c(O)ccc2c1O[C@@](C)(C(C)(C)N=[N+]=[N-])CC2=O	587473437	UYQLOFBANFORDS-MRXNPFEDSA-N	303.362	4.158	10	1	DICF	
CN(CCF)c1ccc(/C=C/c2nc3ccccc3n2C)cc1	73199039	UHPBMWZEPJHUOQ-FMIVXFBMSA-N	309.388	4.149	10	1	DICF	
CCOC(=O)CCC[C@@H](N=O)c1ccc2ccccc2c1O	169712546	JUXDOXQRSCSWFM-OAHLLOKOSA-N	301.342	4.086	10	1	DICF	
N[C@@H](Cc1ccc(O)cc1-c1ccccc1)c1ccccc1O	1857599925	GPWJAYFUNDFLAC-IBGZPJMESA-N	305.377	4.007	10	1	DICF	
Nc1ccc(Nc2ccc3c(c2)Cc2ccccc2CC3=O)cc1	49089845	BSQFNYKCTJHHAJ-UHFFFAOYSA-N	314.388	4.342	10	1	DICF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](N=NN)CC[C@@]43C)[C@@H]1CC[C@@H]2O	2356864403	VUJVSHBZIINVHY-YSZCXEEOSA-N	319.493	4.085	10	1	DICF	
Oc1cc(Br)c(-c2cc3ccccc3o2)cc1O	299867603	QJGWPGVYPADVOS-UHFFFAOYSA-N	305.127	4.274	10	1	DICF	
CCOc1cc(-n2c(CC)ccc2CC)c(Cl)cc1C(=O)O	587941670	RLHSAXJLACJYPO-UHFFFAOYSA-N	321.804	4.352	10	1	DICF	
CN(C)c1ccc([C@@H]2c3ccc(F)cc3C[C@@H]3CCCN32)cc1	963109490	UXCRDVNNWYPMIR-AZUAARDMSA-N	310.416	4.002	10	1	DICF	
O=c1c2ccccc2oc2cccc(-c3ccc(O)c(O)c3)c12	653726618	WFNOJSUOMFWQSJ-UHFFFAOYSA-N	304.301	4.024	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)[C@@]1(C)CCCC(C)(C)[C@]1(O)CC2	13302570	NQRRISXRTSRHFV-WOJBJXKFSA-N	318.457	4.366	10	1	DICF	biogenic
CCn1c(C/N=N/c2ccc(C(=O)O)cc2)nc2ccccc21	169689659	KAGNQIOUQYIFTI-CZIZESTLSA-N	308.341	4.038	10	1	DICF	
CCOC(=O)c1c(C)[nH]c(/N=N/c2ccc(OC)cc2)c1C	101478830	JTVTYQJGAQTJPU-VHEBQXMUSA-N	301.346	4.232	10	1	DICF	
Oc1csc(/N=N/Cc2cc(Cl)cc(Cl)c2O)n1	169723073	CYRULZRLIMTMIV-FYWRMAATSA-N	304.158	4.145	10	1	DICF	
Cc1ccc(-c2nnc(O)c(O)c2/N=N/c2ccccc2)cc1	101741366	MHGFVRPDGKAVLG-CZIZESTLSA-N	306.325	4.279	10	1	DICF	
CC(C)=CCc1c(O)cc(O)cc1C=Cc1ccc(O)c(O)c1	2356432673	IUXDDIIXDZFMBF-UHFFFAOYSA-N	312.365	4.188	10	1	DICF	
COC(=O)/N=[N+](\[O-])[C@@H](c1ccc(OC)cc1)C1CCCCC1	1858615	HPXCZPHXMGWMRR-BQASMSSTSA-N	306.362	4.046	10	1	DICF	
CC(C)c1cc2c(c(O)c1O)[C@H]1CCCC(C)(C)[C@@H]1C(=O)C2	2356447149	WHPUGEGZSUZLIB-WBMJQRKESA-N	302.414	4.256	10	1	DICF	
COC(=O)c1sccc1/N=N/c1c(O)[nH]c2ccc(F)cc12	103966491	DAFXPAYXNGQWSH-ISLYRVAYSA-N	319.317	4.276	10	1	DICF	
C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)C(=S)C[C@@]43C)[C@@H]1CCC2=O	169684355	UOASYUFWJYPUBY-GHJQBBOJSA-N	318.482	4.147	10	1	DICF	
Oc1ccc(CCNC(c2ccccc2)c2ccccc2)cc1O	169340352	MOUKYMWUJSVBHB-UHFFFAOYSA-N	319.404	4.020	10	1	DICF	
Oc1ccc(Nc2ccc3ccccc3n2)cc1CN1CCCC1	27891910	XCODYUGQODBKJT-UHFFFAOYSA-N	319.408	4.280	10	1	DICF	
CC[C@@H](c1ccc(-c2ccc(O)c(O)c2)cc1F)n1ccnc1	43022944	IVAOTTMLCUZLOK-INIZCTEOSA-N	312.344	4.100	10	1	DICF	
CCN(CC)c1ccc(/C=C/C2=C3C=CC=C[C@H]3NC=C2)cc1	72104779	CDTARHRNGFFSHP-VZOQVYJPSA-N	304.437	4.454	10	1	DICF	
CC(C)c1ccc2c(c1O)CC[C@@H]1C3=COC(=O)C3=CC[C@@]21C	2356395642	VIYFRTDWJXBEDM-XLIONFOSSA-N	310.393	4.107	10	1	DICF	
C[n+]1c2ccccc2c(Nc2ccccc2)c2cc(N)ccc21	26849072	ZJAPFQSMMOZNLJ-UHFFFAOYSA-O	300.385	4.143	10	1	DICF	
CC=Cc1cc(OC)c2c(c1)[C@@H](C)[C@H](c1ccc(O)c(O)c1)O2	2356644803	UKKOBYISDCTTBC-ADLMAVQZSA-N	312.365	4.377	10	1	DICF	
C[C@]12CCC(=O)C(=S)[C@@H]1CC[C@@H]1C2=CC[C@]2(C)C(=O)CC[C@H]12	261084150	CGTWLZRZZIZDQU-CPUCHKMHSA-N	316.466	4.067	10	1	DICF