smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCC[C@@H](CC)OC(=O)c1ccc(O)c(O)c1	27315549	ZXYJVDHJAYBWSL-CYBMUJFWSA-N	280.364	4.004	10	1	CICF	
Oc1[nH]c2ccccc2c1N=Nc1ccc(F)cc1	254104237	ZNURNSSOMKOWIM-UHFFFAOYSA-N	255.252	4.428	10	1	CICF	
CCCn1c(-c2ccc(O)c(O)c2)c(C)c2cc(O)ccc21	169348626	RVOCJPPXLPEFQA-UHFFFAOYSA-N	297.354	4.144	10	1	CICF	
Oc1cccc(-c2ccc(NCc3ccccc3O)cc2)c1	473083696	PHKVPODQQIZBSO-UHFFFAOYSA-N	291.350	4.377	10	1	CICF	
O=c1cc(/N=N/c2cccc(C(F)(F)F)c2)cccc1O	1857643802	QFLXRLNKAXPSEH-VHEBQXMUSA-N	294.232	4.187	10	1	CICF	
CCc1ccc(/C=C/c2c[nH]c3ccccc23)[n+](CC)c1	4656158	UIBCKKGCCMWYMA-UHFFFAOYSA-O	277.391	4.208	10	3	CICF	
Oc1c(Cl)cc(Cl)c(Cl)c1CN1CCCCC1	27860092	LYOJCXAXCLIMPH-UHFFFAOYSA-N	294.609	4.338	10	1	CICF	
Cc1cc(C(=O)/N=N\c2c(O)n(C)c3ccccc23)c(C)o1	6404244	IQGFATQXESIWPJ-ZCXUNETKSA-N	297.314	4.018	10	1	CICF	
Nc1[nH]c(/N=N\C(=O)c2ccc(Cl)cc2)c2ccccc12	6455098	ZMWMPDHFCULOGS-VXPUYCOJSA-N	298.733	4.328	10	1	CICF	
O=C1c2ccccc2-c2nc(Cl)c3ccccc3c21	28822017	HOMCJNVRVANJPW-UHFFFAOYSA-N	265.699	4.100	10	1	CICF	
Cc1n[nH]c(C)c1N=Nc1ccc(Br)cc1	253961092	YNOOKMFOMDSECL-UHFFFAOYSA-N	279.141	4.204	10	1	CICF	
Cc1cccc(/N=N\c2c[nH]nc2-c2ccco2)c1	13545389	LUEQARWVQDBAKP-MSUUIHNZSA-N	252.277	4.394	10	1	CICF	
Brc1ccc(/N=N/Cc2cccnc2)cc1	169721418	LLFJNWHQOAJWJI-FOCLMDBBSA-N	276.137	4.128	10	1	CICF	
Cc1cc(C(=O)N=Nc2c(O)n(C)c3ccccc23)c(C)o1	253978801	IQGFATQXESIWPJ-UHFFFAOYSA-N	297.314	4.018	10	1	CICF	
CC(C)=CCc1c(CCc2ccccc2)cc(O)c(O)c1O	216736863	KKZWUCNAHXFISF-UHFFFAOYSA-N	298.382	4.097	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2c(F)cnc(Cl)c2[nH]1	587260617	WEPIBOKMIAPORE-UHFFFAOYSA-N	296.737	4.164	10	1	CICF	
C[C@@]1(CCN=[N+]=[N-])NCCc2cccc(-c3ccccc3)c21	962671730	UVDIORMDWGNVOM-SFHVURJKSA-N	292.386	4.415	10	1	CICF	
CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2	4140567	VWYPUMCAQAMYSF-BXWFABGCSA-N	290.366	4.111	10	1	CICF	
COC(=O)c1c(O)csc1Nc1ccc2ccccc2c1	169730415	HWPKMHAQKZZCJI-UHFFFAOYSA-N	299.351	4.137	10	1	CICF	
Oc1ccc(N=Nc2ccc(Br)cc2)c(O)c1	253961032	JXDXGMHMDHIKCO-UHFFFAOYSA-N	293.120	4.276	10	1	CICF	
CC(C)(C)c1ccc(C2C(=O)c3ccccc3C2=O)cc1	108967200	KPPFDBHPAAUETJ-UHFFFAOYSA-N	278.351	4.147	10	1	CICF	
O=c1[nH][nH]c(-c2ccccc2)c1/N=N/c1ccc(Cl)cc1	169723214	UMWBLOITWRPNGV-HTXNQAPBSA-N	298.733	4.439	10	1	CICF	
CN1C=C(/N=N/c2c(F)c(F)c(F)c(F)c2F)CCC1	40390818	REFPYBDGDHGNSG-VHEBQXMUSA-N	291.223	4.033	10	1	CICF	
CN(C)c1ccc(/C=C/c2ccnc3ccc(N)cc23)cc1	36382744	JLPZJDQUQFXVLZ-ZZXKWVIFSA-N	289.382	4.053	10	1	CICF	
CN1C=C(/N=N/c2ccc(F)c(C(F)(F)F)c2)CCC1	40916742	DDOGZCNFHIYETO-VHEBQXMUSA-N	287.260	4.495	10	1	CICF	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccncc1)N2	4140568	VWYPUMCAQAMYSF-MDZRGWNJSA-N	290.366	4.111	10	3	CICF	
COc1ccccc1/N=N\c1ccc(O)c2ncccc12	102285924	AUXMPHHXGBWWAS-HNENSFHCSA-N	279.299	4.364	10	1	CICF	
C[C@H]1CCCC[C-]1/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	169687519	NZHATBTUFHTVHL-SOLLPLKKSA-N	291.287	4.329	10	1	CICF	
C[C@H](/N=N/c1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2	169689569	OHNXHNPMNOZGLZ-MEFNJXNFSA-N	294.314	4.137	10	1	CICF	
C[C@H](N=O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O	169729553	QUTDPINFUYIJQA-QMMMGPOBSA-N	277.707	4.246	10	1	CICF	
Cc1ccc(C)n1-c1ccc(-c2ccccc2)c(C(=O)O)c1	45353839	AOSXCWNCDIBJQC-UHFFFAOYSA-N	291.350	4.459	10	1	CICF	
Cc1ccc(O)c(CNCC23CC4CC(CC(C4)C2)C3)c1	299863337	KZDUUPKONSUAOU-UHFFFAOYSA-N	285.431	4.007	10	1	CICF	
Cc1cc2c(c(O)c1O)[C@H](C)CC1=C2[C@@H](C)COC1(C)C	40392747	YOBSVKZWAVNACF-KOLCDFICSA-N	288.387	4.112	10	1	CICF	
Oc1[nH]c2ccccc2c1/N=N/c1nncc2ccccc12	18164053	PSMRGDTVEWXOBS-XUTLUUPISA-N	289.298	4.232	10	1	CICF	
COc1ccc([C@@H](C)/N=N/c2nncc3ccccc23)cc1	169693939	REMJQUXNGUQNKM-DJAIZDMLSA-N	292.342	4.483	10	1	CICF	
[N-]=[N+]=NCc1cc2ccccc2nc1-c1ccccc1O	73198021	USWAHPZHFMSCRN-UHFFFAOYSA-N	276.299	4.418	10	1	CICF	
Oc1cc(CCc2ccccc2)ccc1CN1CCCCC1	473110967	YSGCSRRXFGRLBS-UHFFFAOYSA-N	295.426	4.163	10	1	CICF	
Cc1ccc(C)n1-c1ccc(O)c(-c2ccccc2)c1	587924919	BZDRRSLFZIGHIN-UHFFFAOYSA-N	263.340	4.467	10	1	CICF	
Cn1c(O)c(/N=N\c2ccccc2)c2ccccc21	4042030	ZZMZWWZMEDLRRF-MSUUIHNZSA-N	251.289	4.299	10	1	CICF	
CN(C)c1ccc(/C=C/c2cc3ccccc3cn2)cc1	36381176	AHYSSHUPXBRRPN-JXMROGBWSA-N	274.367	4.471	10	1	CICF	
COc1cccc(/N=N/c2ccc3cccnc3c2O)c1	101773458	YEAKWKSISFROGX-VHEBQXMUSA-N	279.299	4.364	10	1	CICF	
[N-]=[N+]=NCCCNC1c2ccccc2Nc2ccccc21	40973394	ROVGTBYMMRLAHY-UHFFFAOYSA-N	279.347	4.123	10	1	CICF	
Cc1ccsc1C/N=N/c1nc2ccccc2[nH]1	169688456	GGSXDXCPQPTYHX-SAPNQHFASA-N	256.334	4.217	10	1	CICF	
CCCCCc1cc(O)c([C@H]2CCCN2C(C)C)c(O)c1	2356495733	CHPIZZSCJDIHGL-OAHLLOKOSA-N	291.435	4.376	10	1	CICF	
CC(C)(N=[N+]=[N-])[C@@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587507953	DSEZUQJADXJMQO-QGZVFWFLSA-N	299.374	4.378	10	1	CICF	
CC1=CCCC(C)(C)[C@H]1/C=C/C1=C/C(=C(\O)N=N)NO1	377845076	DJUWWUZDJANGKT-BIMFEXSBSA-N	275.352	4.102	10	1	CICF	
CC[C@H](C)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1	587956238	OWDHZKNTYNIAJV-NSHDSACASA-N	281.359	4.451	10	1	CICF	
CSc1ccc(C/N=N/c2cccc(C(=O)O)c2)cc1	169688387	WBMBPTGQBIFJPM-WUKNDPDISA-N	286.356	4.391	10	1	CICF	
CC(=O)c1ccc2nc(CCCCCCN=[N+]=[N-])[nH]c2c1	587259182	AWFJKTVHEGNZDT-UHFFFAOYSA-N	285.351	4.179	10	1	CICF	
CN(C)CCCN(/N=N/c1ccccc1)c1ccccc1	45283508	OMHZGGNRTHKSBD-VHEBQXMUSA-N	282.391	4.144	10	1	CICF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@@](C)(CCN=[N+]=[N-])N1	962955496	MOCZGCZGKZHJDM-MEDUHNTESA-N	283.379	4.008	10	1	CICF	
CCOC(=O)c1c(/N=N\C#N)sc(-c2ccccc2)c1C	49723209	GPDXZSAUHCBZLB-ZCXUNETKSA-N	299.355	4.465	10	1	CICF	
CCCCCc1cc(O)cc(O)c1[C@H]1CCCN1C(C)C	2356283820	CGEUGVUJAWDNIS-MRXNPFEDSA-N	291.435	4.376	10	1	CICF	
C[C@H](/N=N/c1ccc([N+](=O)[O-])cc1)c1cccc(N)c1	169687526	AYQNCCNACQITJZ-VXFCLOCWSA-N	270.292	4.022	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2ccnc(Cl)c2[nH]1	587260519	SLDPLQWDVTZHFU-UHFFFAOYSA-N	278.747	4.025	10	1	CICF	
CC/C(=C\c1cc(O)cc(O)c1)c1ccc(N(C)C)cc1	40394701	PJIKJYBCMUJMFB-NTEUORMPSA-N	283.371	4.114	10	1	CICF	
Cc1ccc(C(C)C)n1-c1c(N)cccc1Br	587937070	NIVDFNQOULGAEY-UHFFFAOYSA-N	293.208	4.254	10	1	CICF	
CN1C=C(/N=N/c2cccc3ccccc23)CCC1	40918468	VBOGOFXVVRJWQT-ISLYRVAYSA-N	251.333	4.491	10	1	CICF	
Cc1sc2ncnc(/N=N/Cc3ccccc3O)c2c1C	169689464	GOKVWHIPRKONOG-VHEBQXMUSA-N	298.371	4.298	10	1	CICF	
O=C(O)c1cc2ccccc2c(/N=N/c2cccnc2)c1O	6045806	WSKXEBUDSIDPQH-VHEBQXMUSA-N	293.282	4.054	10	1	CICF	
Cc1cc(=O)oc2cc(O)c(/N=N\c3ccccc3)cc12	13122641	MTVPSCAZBNJLAQ-ZCXUNETKSA-N	280.283	4.222	10	1	CICF	
Nc1nc(-c2ccccc2)c(/N=N/c2cccnc2)s1	101763407	NLQPAAQDHWXFGX-VHEBQXMUSA-N	281.344	4.203	10	1	CICF	
Oc1[nH]c2ccccc2c1/N=N/c1ccc(F)cc1	100645503	ZNURNSSOMKOWIM-ISLYRVAYSA-N	255.252	4.428	10	1	CICF	
Cc1cccc(/N=N/c2c[nH]nc2-c2ccco2)c1	101678608	LUEQARWVQDBAKP-WUKNDPDISA-N	252.277	4.394	10	1	CICF	
Cc1c(-c2ccc(N(C)C)cc2)[nH]c2cccc(F)c12	587635813	SVDCTESUNTZHSD-UHFFFAOYSA-N	268.335	4.348	10	1	CICF	
Cc1cc2c(cc1F)[C@@H](c1cccc(C(C)C)c1O)NCC2	962092936	ODRYQRQZTWFRJB-GOSISDBHSA-N	299.389	4.198	10	1	CICF	
Cc1cc(C)c2c(c1O)[C@H](N)[C@H](c1ccccc1Cl)C2	26151905	RUFVXARVYOJZTK-XJKSGUPXSA-N	287.790	4.002	10	1	CICF	
CN(C)c1ccc(C=Cc2ccnc3ccccc23)cc1N	1857623482	ZPIGNYBULUNTNI-UHFFFAOYSA-N	289.382	4.053	10	1	CICF	
Oc1[nH]c2ccccc2c1/N=N\c1nncc2ccccc12	102675518	PSMRGDTVEWXOBS-VZCXRCSSSA-N	289.298	4.232	10	1	CICF	
COc1ccc([C@H]2C[C@@H](c3ccccc3O)N=N2)cc1OC	169686762	ISBPSOSFHZEDOT-KGLIPLIRSA-N	298.342	4.048	10	1	CICF	
Nc1[nH]c(N=NC(=O)c2ccc(Cl)cc2)c2ccccc12	253966969	ZMWMPDHFCULOGS-UHFFFAOYSA-N	298.733	4.328	10	1	CICF	
Cc1ccc(C/N=N/c2nc3ccccc3s2)o1	169688449	FZXSLBFREPQCLT-JQIJEIRASA-N	257.318	4.482	10	1	CICF	
COc1ccc2c(c1)N=C1C(=CN(C)c3ccccc31)S2	1857537662	RJKOFEMWCHCFEG-UHFFFAOYSA-N	294.379	4.213	10	1	CICF	
CN(C)c1ccc(/C=C/c2cncc3ccccc23)cc1	36382856	JPKPBRCENNNMIE-JXMROGBWSA-N	274.367	4.471	10	1	CICF	
c1ccc2sc(/N=N/Cc3ccc4c(c3)OCO4)nc2c1	169700620	FLPXBDSAMCYBMJ-FBMGVBCBSA-N	297.339	4.309	10	1	CICF	
Oc1ccc(Cc2ccccc2)cc1CNC1CCCCC1	45211383	UHQSCXGPXYYIMK-UHFFFAOYSA-N	295.426	4.405	10	1	CICF	
CCOC(=O)c1c(C)[nH]c(N=Nc2ccccc2)c1C	253947128	NSYVELCZFDTSSE-UHFFFAOYSA-N	271.320	4.224	10	1	CICF	
COc1cc2nc(CCCCCCN=[N+]=[N-])[nH]c2cc1F	587260335	RNFZRQXCEHYBRN-UHFFFAOYSA-N	291.330	4.124	10	1	CICF	
CCCCCC(=O)N=Nc1c(O)[nH]c2ccccc12	617960161	TYTFPDWNPFKIPT-UHFFFAOYSA-N	259.309	4.064	10	1	CICF	
CN(C)CCCNc1ccc(/N=N/c2ccccc2)cc1	45284107	LXWAALKAZPHUJV-FMQUCBEESA-N	282.391	4.466	10	1	CICF	
C[C@@H](/N=N/c1ccc(Cl)c(C(=O)O)c1)c1ccc[nH]1	169688925	LLCDRFKRRWLHFV-HEKIWLDQSA-N	277.711	4.211	10	1	CICF	
O=C(/N=N/c1ccc(Br)cc1)c1ccccc1	196299752	DDQXNFQGOLRMDY-FOCLMDBBSA-N	289.132	4.373	10	1	CICF	
Oc1cc(Cc2ccccc2)c(Cc2ccccc2)cc1O	1639112	SQDMOCPHIXUCCE-UHFFFAOYSA-N	290.362	4.279	10	1	CICF	in-vivo
CCCn1c(O)c(/N=N\C(=O)c2ccco2)c2ccccc21	102490011	QSEXLYLHIJPKMW-ZCXUNETKSA-N	297.314	4.274	10	1	CICF	
COc1cccc(N=Nc2ccc(O)c3ncccc23)c1	261175284	URUPFYQLIXKNKR-UHFFFAOYSA-N	279.299	4.364	10	1	CICF	
Oc1[nH]c2ccccc2c1/N=N/C(=S)c1ccccc1	103968871	NNBUFZSGCXQSHK-ISLYRVAYSA-N	281.340	4.333	10	1	CICF	
CN(CCF)c1ccc(/C=C\c2nc3ccccc3o2)cc1	73389677	STINMKQPTUMWHK-FLIBITNWSA-N	296.345	4.404	10	1	CICF	
O=C1c2ccccc2-c2nncc(-c3ccc(Cl)cc3)c21	14970109	AYFBOKYZSBZAHC-UHFFFAOYSA-N	292.725	4.008	10	1	CICF	
Oc1ccccc1CNc1ncccc1-c1ccccc1	621430393	UADQEECWAUMJPK-UHFFFAOYSA-N	276.339	4.066	10	1	CICF	
Fc1ccc(F)c(/N=N/Nc2cc(F)ccc2F)c1	45315740	RFHCCEBDQBHBJK-UHFFFAOYSA-N	269.201	4.354	10	1	CICF	
CCOC(=O)c1c(N=NC#N)sc(-c2ccccc2)c1C	253677841	GPDXZSAUHCBZLB-UHFFFAOYSA-N	299.355	4.465	10	1	CICF	
CN(C)c1ccc(-c2nc3ccc(F)cc3s2)cc1	71296217	KURYQCQHBNVSLU-UHFFFAOYSA-N	272.348	4.168	10	1	CICF	
Oc1ccc(Br)cc1C/N=N/c1ccccc1	169721391	HBSVRGVVGUBZTA-FOCLMDBBSA-N	291.148	4.439	10	1	CICF	
COc1ccc([C@H](C)/N=N/c2nncc3ccccc23)cc1	169693940	REMJQUXNGUQNKM-AYOJFOFBSA-N	292.342	4.483	10	1	CICF	
N=Nc1c(OC(=O)Nc2ccccc2)[nH]c2ccccc12	103938166	QTEGQYSEWHDRHU-UHFFFAOYSA-N	280.287	4.441	10	1	CICF	
Cc1c(-c2ccc(N(C)C)cc2)[nH]c2cc([N+](=O)[O-])ccc12	587646887	MMPCUSSOAMYDPM-UHFFFAOYSA-N	295.342	4.118	10	1	CICF	
Oc1ccc(/N=N\c2n[nH]c(-c3ccc(Cl)cc3)n2)cc1	100456239	DHNYBJUMWGIDCH-ZPHPHTNESA-N	299.721	4.246	10	1	CICF	
CN(C)c1ccc(C=Cc2ccnc3c(O)cccc23)cc1	1857623007	OSSROFZTGSSYNR-UHFFFAOYSA-N	290.366	4.177	10	1	CICF	
CCCCC/C=C\CCC(=O)c1cc(O)c(C)c(O)c1O	238782696	AHHFIVDZRXGBEN-FPLPWBNLSA-N	292.375	4.211	10	1	CICF	
CC(C)CCC[C@@]1(C)CCc2ccc(O)c(O)c2O1	220731982	URKRUSNMRFTRIS-INIZCTEOSA-N	264.365	4.008	10	1	CICF	
C[C@@H](/N=N/c1nncc2ccccc12)c1ccc(O)cc1	169691410	JDLHRXGUBZZAHH-LSJFPCETSA-N	278.315	4.180	10	1	CICF	
Brc1ccc(/N=N\Cc2ccncc2)cc1	169721390	ZCDCQYSOIGZSMB-NXVVXOECSA-N	276.137	4.128	10	1	CICF	
CC(C)(C)CC(C)(C)c1cc(Cl)c(O)c(CN)c1	29218737	JURMOOSQXJOGIS-UHFFFAOYSA-N	269.816	4.218	10	1	CICF	
CCOC(=O)c1c(C)[nH]c(/N=N/c2ccccc2)c1C	100041675	NSYVELCZFDTSSE-ISLYRVAYSA-N	271.320	4.224	10	1	CICF	
Oc1[nH]nc(-c2ccccc2)c1/N=N/c1ccccc1	149692044	RQYDDTYSQPQGIO-FBMGVBCBSA-N	264.288	4.198	10	1	CICF	
N=N[c-]1c2cc([N+](=O)[O-])ccc2c2ccc([N+](=O)[O-])cc21	169688562	GPCLGCGSZWRHOM-UHFFFAOYSA-N	283.223	4.191	10	1	CICF	
O=C(N=Nc1c(O)[nH]c2ccccc12)Nc1ccccc1	254042382	FIYNWSNQLJMQAK-UHFFFAOYSA-N	280.287	4.189	10	1	CICF	
CN1C=C(/N=N/c2cccc(C(F)(F)F)c2)CCC1	40403282	RRZLBSKTRKVMBW-ISLYRVAYSA-N	269.270	4.356	10	1	CICF	
COc1ccc2[nH]c(O)c(/N=N/c3ccccc3)c2c1	26567930	QTOGUQDTDAGNOJ-ISLYRVAYSA-N	267.288	4.298	10	1	CICF	
CN(CCF)c1ccc(-c2cc3ccccc3[nH]2)cc1	96908584	KQUVPIOTHZQBRX-UHFFFAOYSA-N	268.335	4.241	10	1	CICF	
COc1ccc(/N=N\Cc2ccc(O)c(Cl)c2)cc1	169719949	ABBXHCQRIZQVDZ-MSUUIHNZSA-N	276.723	4.338	10	1	CICF	
Cc1sc2ncnc(/N=N/Cc3cccc(O)c3)c2c1C	169690394	REVBIIMKNGDQTA-VHEBQXMUSA-N	298.371	4.298	10	1	CICF	
Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)s2)cc1	45287841	VUJXUXFJKHLITD-UHFFFAOYSA-N	284.336	4.199	10	1	CICF	
Oc1ccc2cc(-c3ccccc3F)ccc2c1O	53295002	LKYGCFNKJVRJNE-UHFFFAOYSA-N	254.260	4.057	10	1	CICF	
Cc1cccc2nc(CCCCCCN=[N+]=[N-])[nH]c12	587260520	SLFMOZRGHXDBIS-UHFFFAOYSA-N	257.341	4.285	10	1	CICF	
O=C(O)c1ccc(/N=N\c2c(O)ccc3ncccc23)cc1	12471038	IWJNBSLDGVYCQZ-HNENSFHCSA-N	293.282	4.054	10	1	CICF	
O=C(/N=N\c1c(O)[nH]c2ccccc12)Nc1ccccc1	102849536	FIYNWSNQLJMQAK-HNENSFHCSA-N	280.287	4.189	10	1	CICF	
Fc1ccc(/N=N/Nc2ccc(F)cc2F)c(F)c1	72178050	RQMOSXPTWTYJPN-UHFFFAOYSA-N	269.201	4.354	10	1	CICF	
Brc1ccc(/N=N/Cc2ccccn2)cc1	169721414	VXRGZJFMGXVVEX-FOCLMDBBSA-N	276.137	4.128	10	1	CICF	
Oc1ccccc1C/N=N/c1cccc2cccnc12	169688441	XOLZBYAKQKKPNN-VHEBQXMUSA-N	263.300	4.224	10	1	CICF	
O=C1C(=O)c2ccc(-c3ccccc3)cc2-c2ccccc21	7089616	FYCOSPPERUDHQX-UHFFFAOYSA-N	284.314	4.400	10	3	CICF	aggregator
CC(C)C[C@@H](CO)Nc1c2ccccc2nc2ccccc12	3892259	IPLBOHVMAWXSCD-AWEZNQCLSA-N	294.398	4.207	10	1	CICF	
CCSc1ncc(C/N=N/c2ccc(Cl)cc2)n1C	169688434	GDECICVNHPDSLH-WUKNDPDISA-N	294.811	4.469	10	1	CICF	
CCCCCC[C@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1	40896007	YMTLMBDYYVYUMW-STRFDMGBSA-N	292.375	4.013	10	1	CICF	
CC(=O)Nc1ccc(N=Nc2ccc(N=O)cc2)cc1	2356704842	KABQQXNONZYQIP-UHFFFAOYSA-N	268.276	4.458	10	1	CICF	
CCn1c(O)c(/N=N\C(=O)c2cccs2)c2ccccc21	6497190	PDGRTXPLBDUMGB-MSUUIHNZSA-N	299.355	4.352	10	1	CICF	
CC1=CC(C)(C)n2c(O)c(N=N)c3c(C)ccc1c32	101604709	NDWINFPHYMTYQO-UHFFFAOYSA-N	255.321	4.470	10	1	CICF	
O=c1[nH][nH]c(-c2ccccc2)c1/N=N/c1cccc(Cl)c1	169723213	VQGDKRYDTRDJGT-HTXNQAPBSA-N	298.733	4.439	10	1	CICF	
Cc1ccc(C/N=N/c2nc3ccccc3[nH]2)s1	169693799	HQULXZFQGCIJKD-SAPNQHFASA-N	256.334	4.217	10	1	CICF	
Fc1ccccc1C/N=N/c1ncnc2ccccc12	169688502	KQQNEUJXPKVOEP-FMQUCBEESA-N	266.279	4.053	10	1	CICF	
O=[N+]([O-])c1ccc(/N=N/C2=C3CCCCN3CCC2)cc1	102131493	HUVXSNOERNVSAU-WUKNDPDISA-N	286.335	4.170	10	1	CICF	
C[C-](CC(C)C)/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	169693883	MOQKVDGUNAYPAR-BUHFOSPRSA-N	279.276	4.185	10	1	CICF	
CCCCCC[C@@H](C)OC(=O)/C=C/c1ccc(O)c(O)c1	40896005	YMTLMBDYYVYUMW-YGNAEDSMSA-N	292.375	4.013	10	1	CICF	
Cn1c(O)c(/N=N/c2ccccc2[N+](=O)[O-])c2ccccc21	95545661	KSXBEFIYNYXYBD-WUKNDPDISA-N	296.286	4.208	10	1	CICF	
Oc1ccccc1CNc1ncccc1-c1ccccc1F	621430234	PGPVRNYZOZEROE-UHFFFAOYSA-N	294.329	4.205	10	1	CICF	
CCc1ccc(/N=N\c2ccc(O)c3[nH]cnc23)cc1	102732508	OGZVVYWFDOHGKZ-HNENSFHCSA-N	266.304	4.246	10	1	CICF	
[N-]=[N+]=NCCCNc1ccnc2cc(Cl)ccc12	96914873	PAUNODXDAICCEB-UHFFFAOYSA-N	261.716	4.001	10	1	CICF	biogenic
CC(=O)N1c2ccccc2[C@H]2C=CC[C@H]2[C@H]1c1ccccc1	1857763727	TWOWCYAWABZJRO-YVWKXTFCSA-N	289.378	4.454	10	1	CICF	
CN(C)c1ccc(C=Cc2nccc3ccccc23)cc1	1857623192	SZIQJAQQBGULIE-UHFFFAOYSA-N	274.367	4.471	10	1	CICF	
C[n+]1ccccc1C=C1C=CN(c2ccc(Cl)cc2)C=C1	5587225	MAUQWTVQZBTJDP-UHFFFAOYSA-N	295.793	4.096	10	1	CICF	
N#C/N=N/c1cc(Cl)c(/N=N/C#N)cc1Cl	73371957	RIKMXFKYBLHXMA-WXUKJITCSA-N	253.052	4.123	10	1	CICF	
CN(CCF)c1ccc(-c2cc3ccccc3n2C)cc1	96908586	IYZMIHYRPFZDIX-UHFFFAOYSA-N	282.362	4.251	10	1	CICF	
C(=C/N1CCN(c2ccccc2)CC1)\N=N\c1ccccc1	45505965	NLBZNSJMRJWRNV-YHXHTKBISA-N	292.386	4.064	10	1	CICF	
CC1=CCCC(C)(C)[C@@H]1/C=C/C1=C/C(=C(/O)N=N)NO1	377845079	DJUWWUZDJANGKT-OTGVEJDHSA-N	275.352	4.102	10	1	CICF	
O=C1NC(=S)/C(=C/c2ccc(Cl)c(Cl)c2)S1	43022226	WWOUGKDZLWPNPP-YWEYNIOJSA-N	290.196	4.118	10	1	CICF	
O=C(O)c1ccc(/N=N/Cc2ccc3ncccc3c2)cc1	169693786	BDIVJBCEYQVOIF-FMQUCBEESA-N	291.310	4.217	10	1	CICF	
COc1ccc2c(c1)C=C/C2=C/c1ccc(N(C)C)cc1	3616857	POYPSSYJCVEVMP-QINSGFPZSA-N	277.367	4.329	10	1	CICF	
CC(C)=CCCc1ccc2c(c1)C(=O)c1ccccc1C2=O	5409389	NQVBCGTZRWHVSY-UHFFFAOYSA-N	290.362	4.361	10	1	CICF	endogenous,in-man
C[C@@H](N=O)c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O	169729554	AJRNGSNMJKWMNC-SSDOTTSWSA-N	295.697	4.385	10	1	CICF	
COc1cccc(-c2csc(/N=N/C(C)C)n2)c1	169723878	KNXUXWRYRDIGQK-FOCLMDBBSA-N	261.350	4.311	10	1	CICF	
Cc1ccc(CNCC23CC4CC(CC(C4)C2)C3)c(O)c1	299871898	ZJUMHENLSXQHOM-UHFFFAOYSA-N	285.431	4.007	10	1	CICF	
CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3CC[C@H]12	14660658	KXJMADAZFTXYKB-NVXWUHKLSA-N	260.377	4.128	10	1	CICF	
O=C1c2ccccc2-c2nnc(-c3ccccc3Cl)cc21	13743556	RWYGXPUJCNREAR-UHFFFAOYSA-N	292.725	4.008	10	1	CICF	
Oc1ccc2cc(-c3cccc(F)c3)ccc2c1O	53298124	VHZMWOUHHUFJKH-UHFFFAOYSA-N	254.260	4.057	10	1	CICF	
Oc1ccc(/N=N/c2c(O)ccc3cc(O)ccc23)cc1	95627934	AKAPJADGYIGRPD-ISLYRVAYSA-N	280.283	4.372	10	1	CICF	in-vitro
[O-]/[N+](=N/[C@@H]1C=Cc2ccccc21)[C@H]1C=Cc2ccccc21	38142976	RUODKEDNBNKNNX-XNYADMQMSA-N	274.323	4.485	10	1	CICF	
COCO[C@H](c1ccccc1)[C@@H](CN=[N+]=[N-])c1ccccc1	73223896	UQJXLLYGPUFSRM-DLBZAZTESA-N	297.358	4.442	10	1	CICF	
O=Cc1cc(/N=N\c2ccccc2Cl)ccc1O	13124318	ZPOXHEZPUFKFGC-NXVVXOECSA-N	260.680	4.274	10	1	CICF	
CC1(C)CCC[C@]2(C)c3cc(O)c(O)cc3CC[C@@H]12	14660665	KXJMADAZFTXYKB-DOTOQJQBSA-N	260.377	4.128	10	1	CICF	
Nc1ccc(OC23CC4C[C@@H]5C6CC(C[C@H]52)C[C@@H]3[C@@H]6C4)cc1	169290049	MLSIICLHMLKBCR-RPQORWMMSA-N	295.426	4.108	10	1	CICF	
Cc1c(-c2ccc(N(C)C)cc2)[nH]c2cccc([N+](=O)[O-])c12	587647319	VOBCCKGYMTWIPB-UHFFFAOYSA-N	295.342	4.118	10	1	CICF	
Oc1ccccc1CNc1ncccc1-c1ccc(F)cc1	621430230	OWTMWTIBYYOCCY-UHFFFAOYSA-N	294.329	4.205	10	1	CICF	
COc1cccc(/N=N\c2ccc3cccnc3c2O)c1	18168368	YEAKWKSISFROGX-HNENSFHCSA-N	279.299	4.364	10	1	CICF	
O=C1C(=O)c2cc(-c3ccsc3)ccc2-c2ccccc21	13862847	JPFQUPJIQQULKP-UHFFFAOYSA-N	290.343	4.461	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2cc(F)c(F)c(F)c2[nH]1	587259970	LCTHHOJFRIBQHK-UHFFFAOYSA-N	297.284	4.393	10	1	CICF	
Oc1ccc2cc(-c3ccc(F)cc3)ccc2c1O	53296669	PUCCAGTUOAEFKS-UHFFFAOYSA-N	254.260	4.057	10	1	CICF	
Oc1[nH]c2ccccc2c1/N=N/c1ccccc1F	100645506	PFZNECNEAHORSV-ISLYRVAYSA-N	255.252	4.428	10	1	CICF	
C(CCNC1CC1)=C1c2ccccc2CCc2ccccc21	169338842	CXIIFEFQWXSMIK-UHFFFAOYSA-N	289.422	4.359	10	1	CICF	
Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccc1)N2	20130654	TYPNMGOVFQIUNI-MPGHIAIKSA-N	262.356	4.095	10	1	CICF	
Oc1ccc(-c2ccc(NCc3ccccc3O)cc2)cc1	473081796	DSEVRSZUWQHCKM-UHFFFAOYSA-N	291.350	4.377	10	1	CICF	
O=c1[nH][nH]c(-c2ccccc2)c1/N=N/c1ccccc1Cl	169723207	WKYWNCKMBOAMGK-HTXNQAPBSA-N	298.733	4.439	10	1	CICF	
CCCn1cc2c3c(cccc31)[C@@H]1C[C@@H](C)CN(C)[C@H]1C2	13597816	CCERKVUKEIGSPP-SKDZVZGDSA-N	282.431	4.031	10	3	CICF	
O=C1c2ccccc2C(=O)C1c1cc(Cl)cc(Cl)c1	100293903	ULIDNUZJNCYVSO-UHFFFAOYSA-N	291.133	4.156	10	1	CICF	
CC[C@@H](C)c1nc2ccc(Oc3ccc(N)cc3)cc2[nH]1	587956237	OWDHZKNTYNIAJV-LLVKDONJSA-N	281.359	4.451	10	1	CICF	
Cn1c(O)c(/N=N\c2ccc(F)cc2)c2ccccc21	18100626	QPLYNIJBFPVJLE-ZCXUNETKSA-N	269.279	4.438	10	1	CICF	
Oc1ccccc1CNc1ccc(-c2ccc(F)cc2)nc1	473085551	XUGMIYNAWAPLBP-UHFFFAOYSA-N	294.329	4.205	10	1	CICF	
Cc1ccsc1C/N=N/c1cccc(C(=O)O)c1	169688495	BEUFDGUFNAXBJT-CCEZHUSRSA-N	260.318	4.039	10	1	CICF	
[O-]/[N+](=N/[C@H]1C=Cc2ccccc21)[C@@H]1C=Cc2ccccc21	36382741	RUODKEDNBNKNNX-LFGCOOLASA-N	274.323	4.485	10	1	CICF	
Cc1sc(C)c(-c2ccc(O)c(O)c2)c1Br	40834545	YYVYYTCPMAJFEQ-UHFFFAOYSA-N	299.189	4.206	10	1	CICF	
Nc1ccc(OC23CC4C[C@H]5C6CC(C[C@H]52)C[C@@H]3[C@@H]6C4)cc1	169290050	MLSIICLHMLKBCR-IDJOMRCTSA-N	295.426	4.108	10	1	CICF	
Oc1ccc2c(=S)cc(-c3ccccc3)oc2c1O	1772606196	QVRUZRRMNVVCMN-UHFFFAOYSA-N	270.309	4.240	10	1	CICF	
CN(CCF)c1ccc(/C=C/c2nc3ccccc3[nH]2)cc1	82154754	URVVHNMMUUUGHW-DHZHZOJOSA-N	295.361	4.139	10	1	CICF	
CN(C)c1ccc(OC23CC4CC(CC(C4)C2)C3)cc1	39239943	NLKMMFZPHJALOH-UHFFFAOYSA-N	271.404	4.100	10	1	CICF	
Cc1nc2ccccc2nc1/N=N/Cc1ccc(F)cc1	169720884	LZGDGZVBAUJYTF-DYTRJAOYSA-N	280.306	4.361	10	1	CICF	
C[C-](/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@@H](C)C(C)C	169693875	VVNXNEWSQOXFSP-SOLLPLKKSA-N	293.303	4.431	10	1	CICF	
c1ccc2[nH]c(/N=N/Cc3c[nH]c4ccccc34)nc2c1	169693910	SGENGGSNVPHDTL-DYTRJAOYSA-N	275.315	4.328	10	1	CICF	
COc1cccc(/N=N\c2ccc(O)c3ncccc23)c1	12475266	URUPFYQLIXKNKR-HNENSFHCSA-N	279.299	4.364	10	1	CICF	
CCCn1cc2c3c(cccc31)[C@H]1C[C@@H](C)CN(C)[C@H]1C2	13597818	CCERKVUKEIGSPP-QBIMZIAESA-N	282.431	4.031	10	1	CICF	
Oc1ccc(/C=C/c2ccc3ccccc3c2)cc1O	33962676	VBDICJKWECPUIF-AATRIKPKSA-N	262.308	4.421	10	1	CICF	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccncc1)N2	1461841	VWYPUMCAQAMYSF-GPMSIDNRSA-N	290.366	4.111	10	3	CICF	
Oc1ccccc1C1(N2CCCCC2)CCCCC1	6095246	HYRXMRJOHRWNFJ-UHFFFAOYSA-N	259.393	4.038	10	1	CICF	
c1ccc(/N=N/[C@@H](Cc2ncc[nH]2)c2ccccc2)cc1	169694017	RVHAIXYNFINMAN-BZROSYFNSA-N	276.343	4.477	10	1	CICF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@](C)(CCN=[N+]=[N-])N1	962955493	MOCZGCZGKZHJDM-BZNIZROVSA-N	283.379	4.008	10	1	CICF	
CCCN(CCC)[C@H]1CCc2ccc3c(ccn3C)c2C1	27735013	FCCWIMNVDVVIPW-INIZCTEOSA-N	284.447	4.158	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2ccc(F)c(F)c2[nH]1	587260598	VNDKMSVSDTWZBK-UHFFFAOYSA-N	279.294	4.254	10	1	CICF	
CN1CCC(=C2c3ccccc3CCc3ccccc32)CC1	5966229	BCTLPBWGLJDKHE-UHFFFAOYSA-N	289.422	4.313	10	1	CICF	
Oc1ccccc1CNc1cc2c(cn1)[nH]c1ccccc12	72175945	NTCUQRPZMPVMAL-UHFFFAOYSA-N	289.338	4.034	10	1	CICF	
Cc1nc2ccccc2nc1/N=N/Cc1ccccc1	169720885	DRUJMXFYZHAKPK-LVZFUZTISA-N	262.316	4.222	10	1	CICF	
Oc1ccccc1CNc1ncccc1-c1cccc(F)c1	621430243	PYIPVOXTQJFWDQ-UHFFFAOYSA-N	294.329	4.205	10	1	CICF	
Oc1[nH]c2ccc(F)cc2c1/N=N/c1ccccc1	101379914	NZLKQWSLOIAMTM-ISLYRVAYSA-N	255.252	4.428	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2cc(F)c(F)cc2[nH]1	587260253	ONENTGLZSYLJKT-UHFFFAOYSA-N	279.294	4.254	10	1	CICF	
Cc1noc(O)c1/N=N\c1c(Cl)cccc1Cl	13119795	GFSXIRHTRWGOOO-YPKPFQOOSA-N	272.091	4.411	10	1	CICF	
Cn1ccc2c(-c3ccc(F)nc3)cc3c(c21)[C@H]1CC[C@H]3O1	102908867	PFZZKXXVHXAPGG-HUUCEWRRSA-N	294.329	4.286	10	3	CICF	
Cc1ccc(/N=N/N(CCCN(C)C)c2ccccc2)cc1	45299253	ROFGFFUMSZQMIU-FMQUCBEESA-N	296.418	4.452	10	1	CICF	
Fc1cc(F)c2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccncc1)N2	4004303	YCCPMHCEPDQFSF-HEHGZKQESA-N	284.309	4.186	10	1	CICF	
Oc1[nH]c2ccccc2c1N=Nc1ccccc1F	253947613	PFZNECNEAHORSV-UHFFFAOYSA-N	255.252	4.428	10	1	CICF	
Nc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2	20130656	TYPNMGOVFQIUNI-RLFYNMQTSA-N	262.356	4.095	10	1	CICF	
CN1C=C(/N=N/c2cccc(Br)c2)CCC1	40916979	OJCBIMJVARYPQA-CCEZHUSRSA-N	280.169	4.100	10	1	CICF	
CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccncc1)N2	4140569	VWYPUMCAQAMYSF-FCEWJHQRSA-N	290.366	4.111	10	1	CICF	
c1cc(N2CCCC2)ccc1OC1C2CC3CC(C2)CC1C3	39239941	IVHNVRPGYWHMBY-UHFFFAOYSA-N	297.442	4.490	10	1	CICF	
Cc1n[nH]c(C)c1/N=N/c1ccc(Br)cc1	13683803	YNOOKMFOMDSECL-FOCLMDBBSA-N	279.141	4.204	10	1	CICF	
CCCc1cc(/N=N/c2ccc(O)cc2)ccc1O	103247901	YPWSQJONOVRGET-WUKNDPDISA-N	256.305	4.466	10	1	CICF	
Nc1nc(-c2ccccc2)c(N=Nc2cccnc2)s1	253986575	NLQPAAQDHWXFGX-UHFFFAOYSA-N	281.344	4.203	10	1	CICF	
CN1CCC/C1=C\N=N\c1cccc(C(F)(F)F)c1	40406756	ISYCRJONWNZOJJ-UEWLYYNHSA-N	269.270	4.356	10	1	CICF	
O=C(O)c1cc2ccccc2c(N=Nc2cccnc2)c1O	253928624	WSKXEBUDSIDPQH-UHFFFAOYSA-N	293.282	4.054	10	1	CICF	
C[C@@H](/N=N/c1nc2ccccc2[nH]1)c1ccc2c(c1)OCO2	169689568	OHNXHNPMNOZGLZ-QUSGQHSNSA-N	294.314	4.137	10	1	CICF	
CCn1c(/N=N\c2ccc(OC)cc2)nc2ccccc21	101961100	ZZXLVOOTUOGHKY-HNENSFHCSA-N	280.331	4.480	10	1	CICF	
CC1(C)CCC[C@@]2(C)c3c(cc(C=O)c(O)c3O)C=C[C@H]12	2356660356	LMRDXMSJBXEURJ-FZKQIMNGSA-N	286.371	4.021	10	1	CICF	
Nc1ccc(Oc2ccc3nc(C4CCC4)[nH]c3c2)cc1	586884663	RPYSUUIEHVHIKM-UHFFFAOYSA-N	279.343	4.205	10	1	CICF	
CC(C)=C/C=C/c1ccc2c(c1)C(=O)c1ccccc1C2=O	222754244	BIHNBOKNHXYFQJ-FNORWQNLSA-N	288.346	4.441	10	1	CICF	
CC1=CC(C)(C)n2c(O)c(N=N)c3cc(C)cc1c32	101708352	DHRKOJGGANVYPS-UHFFFAOYSA-N	255.321	4.470	10	1	CICF	
Cc1cccc2c(NC[C@H]3CCCO3)c3ccccc3nc12	45284881	DLQKKRJCGDEQPA-CQSZACIVSA-N	292.382	4.287	10	1	CICF	
Oc1[nH]c2ccccc2c1N=Nc1nncc2ccccc12	253995125	PSMRGDTVEWXOBS-UHFFFAOYSA-N	289.298	4.232	10	1	CICF	
Oc1ccc(/N=N/c2c(O)ccc3ccccc23)cc1O	95627933	SBQMYKDRQXVKJM-ISLYRVAYSA-N	280.283	4.372	10	1	CICF	in-vitro
CN1C[C@H](c2ccc(/N=N/c3ccccc3)cc2)CCC1=O	29555603	GUDNFCRTZUCEOP-FZFLATATSA-N	293.370	4.438	10	1	CICF	in-vivo
Cc1cc2n(c1C)-c1ccccc1C(c1ccccc1)=NC2	169314483	KMDXQJBKFHREOK-UHFFFAOYSA-N	286.378	4.445	10	1	CICF	
Cc1cc(C(=O)/N=N/c2c(O)n(C)c3ccccc23)c(C)o1	101884632	IQGFATQXESIWPJ-ISLYRVAYSA-N	297.314	4.018	10	1	CICF	
Cc1ccc(-c2ccc(NCc3ccccc3O)cn2)cc1	473084592	SOGJFVFTNTYDDA-UHFFFAOYSA-N	290.366	4.375	10	1	CICF	
COc1ccc(/N=N/c2c(C(=O)O)[nH]c3ccccc23)cc1	1857619977	QWLJYWGPNGDFPA-VHEBQXMUSA-N	295.298	4.290	10	1	CICF	
Cc1ccc([C@H](CN=[N+]=[N-])COC(=O)C(C)(C)C)cc1C	26839037	OQQOBDYTZRBWQR-CQSZACIVSA-N	289.379	4.287	10	1	CICF	
CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccncc1)N2	94533	VWYPUMCAQAMYSF-JTDSTZFVSA-N	290.366	4.111	10	3	CICF	
CN(CCF)c1ccc(/C=C/c2nc3ccccc3o2)cc1	73198615	STINMKQPTUMWHK-DHZHZOJOSA-N	296.345	4.404	10	1	CICF	
Nc1ccc(OC23CC4C[C@H]5C6CC(C[C@@H]52)C[C@@H]3[C@@H]6C4)cc1	169290048	MLSIICLHMLKBCR-QJORJJEOSA-N	295.426	4.108	10	1	CICF	
Cc1cnc(Cl)c2[nH]c(CCCCCCN=[N+]=[N-])nc12	587260306	QUZMQCAPMPBLPE-UHFFFAOYSA-N	292.774	4.333	10	1	CICF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@@H]2C	95553927	BOOUTQVXEDNXDK-VIFPVBQESA-N	280.323	4.074	10	1	CICF	
Clc1cncc(Cl)c1/N=N/Cc1ccncc1	169686777	JHLKVKLVEXUKQO-WUKNDPDISA-N	267.119	4.067	10	1	CICF	
Nc1ccc(Cn2c3c(c4ccccc42)CCCC3)cc1	28884124	GGLYCQJZDRDYAK-UHFFFAOYSA-N	276.383	4.151	10	1	CICF	
Fc1cc(F)c2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cncs1)N2	84670717	UAMGLTRABHFFKO-HFBDOXOYSA-N	290.338	4.248	10	1	CICF	
CC1=Nc2ccccc2/C1=C/c1ccc(N(C)C)cc1	102864003	BVGILCYCGXDIPL-SFQUDFHCSA-N	262.356	4.399	10	1	CICF	
CN(C)c1ccc(/C=C/c2ccc3ncccc3c2)cc1	36382844	JPCYNVNNWLBYGG-AATRIKPKSA-N	274.367	4.471	10	1	CICF	
Cc1cc(C(=O)NC2CCCCC2)c(C)n1-c1ccccc1	301312948	AQHMAKURGRYIMV-UHFFFAOYSA-N	296.414	4.157	10	1	CICF	
CC(C)=CCc1c(O)cc(CCc2ccccc2)c(O)c1O	14649937	QVGJBIAIVBVUMQ-UHFFFAOYSA-N	298.382	4.097	10	1	CICF	biogenic,in-vitro
CC1(C)CCC[C@@]2(C)c3cc(O)c(O)cc3CC[C@H]12	14660662	KXJMADAZFTXYKB-WBVHZDCISA-N	260.377	4.128	10	1	CICF	
O=C1NC(=S)/C(=C/c2ccc(Cl)cc2Cl)S1	43067707	AVSXVMLHTRNJAY-BAQGIRSFSA-N	290.196	4.118	10	1	CICF	
Oc1[nH]c2ccccc2c1/N=N\c1ccc(F)cc1	13120169	ZNURNSSOMKOWIM-ZCXUNETKSA-N	255.252	4.428	10	1	CICF	
CC(C)(C)[C@@H]1Nc2c(F)cc(F)cc2[C@@H]2C=CC[C@@H]21	84670719	GSTHJRNHDNVSDF-JRPNMDOOSA-N	263.331	4.465	10	1	CICF	
COc1ccc(/N=N/C(=O)Nc2ccccc2)cc1	103259000	JCUOXIXNGSLDHA-WUKNDPDISA-N	255.277	4.011	10	1	CICF	
c1ccc(-c2csc(/N=N/Cc3cccnc3)n2)cc1	169687977	AYHHAVIJRRNNPJ-HTXNQAPBSA-N	280.356	4.489	10	1	CICF	
O=[N+]([O-])c1ccccc1/N=N/Cc1c[nH]c2ccccc12	169691645	UOLSHSOFTQMUEJ-ISLYRVAYSA-N	280.287	4.360	10	1	CICF	
CN(C)[C@H](c1cccs1)c1c(O)ccc2ccccc12	653713154	IJAAXLHGCSQONN-QGZVFWFLSA-N	283.396	4.258	10	1	CICF	
Nc1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccc1)N2	20130652	TYPNMGOVFQIUNI-DAYGRLMNSA-N	262.356	4.095	10	1	CICF	
CCn1c(O)c(N=NC(=O)c2cccs2)c2ccccc21	253951904	PDGRTXPLBDUMGB-UHFFFAOYSA-N	299.355	4.352	10	1	CICF	
CCOC(=O)c1c(C)[nH]c(/N=N\c2ccccc2)c1C	13125081	NSYVELCZFDTSSE-ZCXUNETKSA-N	271.320	4.224	10	1	CICF	
C[C@@H](Cc1ccccc1)[C@H](C)Cc1ccc(O)c(O)c1	473146862	DPHISSCFFYRJOI-UONOGXRCSA-N	270.372	4.155	10	1	CICF	
Cc1ccccc1/N=N/c1c(C)[nH]n(-c2ccccc2)c1=O	169325746	QSVZJSGMIIWWFP-VHEBQXMUSA-N	292.342	4.198	10	1	CICF	
Oc1ccc(-c2ccc(-c3ccc(O)c(O)c3)cc2)cc1	96930194	UKRSZCUTIHYTHP-UHFFFAOYSA-N	278.307	4.137	10	1	CICF	
Oc1ccc(C/N=N/c2ccc(C(F)(F)F)cn2)cc1	169690396	IWTQMWSOIDMKGU-VHEBQXMUSA-N	281.237	4.090	10	1	CICF	
CC(=O)Nc1ccc(/N=N/c2cccc(C)c2)cc1	6071555	XZMJCRQDLICHHK-ISLYRVAYSA-N	253.305	4.369	10	1	CICF	
Cc1cc(C)c2c(c1O)[C@H](N)[C@@H](c1ccccc1Cl)C2	26151912	RUFVXARVYOJZTK-CZUORRHYSA-N	287.790	4.002	10	1	CICF	
CC1=CCCC(C)(C)[C@H]1/C=C/C1=CC(=C(O)N=N)NO1	1857742050	DJUWWUZDJANGKT-ZTNGGUBVSA-N	275.352	4.102	10	1	CICF	
Oc1ccc(/C=C/c2ccc(C(F)(F)F)cc2)cc1O	40405646	JYLSJNRRLFBCQO-OWOJBTEDSA-N	280.245	4.287	10	1	CICF	
C[C@H](/N=N/c1nncc2ccccc12)c1ccc(O)cc1	169691411	JDLHRXGUBZZAHH-YYJQLICNSA-N	278.315	4.180	10	1	CICF	
Nc1ccc(OC23CC4C[C@H]5C6CC(C[C@@H]52)C[C@@H]3[C@H]6C4)cc1	253633418	MLSIICLHMLKBCR-YZCNWSGBSA-N	295.426	4.108	10	1	CICF	
COc1ccc([C@@H]2C[C@H](c3ccccc3O)N=N2)cc1OC	169686763	ISBPSOSFHZEDOT-UONOGXRCSA-N	298.342	4.048	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2cncc(Cl)c2[nH]1	587259587	FIBFJDVDUHREGQ-UHFFFAOYSA-N	278.747	4.025	10	1	CICF	
Cc1cc(C)c2c(c1O)[C@@H](N)[C@@H](c1ccccc1Cl)C2	26151926	RUFVXARVYOJZTK-CJNGLKHVSA-N	287.790	4.002	10	1	CICF	
Cc1ccc2nc(CCCCCCN=[N+]=[N-])[nH]c2c1	587260525	SOHMJBRMXHDNDE-UHFFFAOYSA-N	257.341	4.285	10	1	CICF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC[C@H]2C	95553928	BOOUTQVXEDNXDK-SECBINFHSA-N	280.323	4.074	10	1	CICF	
O=C(O)c1ccccc1/N=N/Cc1ccnc2ccccc12	169690615	BCIKPOXTNQBGAN-FMQUCBEESA-N	291.310	4.217	10	1	CICF	
CN(C)c1ccc(/C=C/c2cc(F)ccc2F)cc1	95571836	KHACZSKZRSOZIO-ZZXKWVIFSA-N	259.299	4.201	10	1	CICF	
CCc1ccc(N=Nc2ccc(O)c3[nH]cnc23)cc1	254010682	OGZVVYWFDOHGKZ-UHFFFAOYSA-N	266.304	4.246	10	1	CICF	
Cc1ccc(C/N=N/c2cccc(C(=O)O)c2)s1	169688461	YAFXOUKMOKMJFT-CCEZHUSRSA-N	260.318	4.039	10	1	CICF	
Cn1ccc2c(-c3ccc(F)nc3)cc3c(c21)[C@H]1CC[C@@H]3O1	72138221	PFZZKXXVHXAPGG-LSDHHAIUSA-N	294.329	4.286	10	1	CICF	
Cc1ccccc1N=Nc1c(C)[nH]n(-c2ccccc2)c1=O	261160405	QSVZJSGMIIWWFP-UHFFFAOYSA-N	292.342	4.198	10	1	CICF	
O=C1NC(=S)/C(=C/c2c(Cl)cccc2Cl)S1	43025001	DNAWASXFWBCUIJ-YWEYNIOJSA-N	290.196	4.118	10	1	CICF	
C[C@@H](/N=N/c1nc2ccccc2[nH]1)c1cccs1	169688454	IKYPFSVIYJWJSN-KAYFXNEYSA-N	256.334	4.469	10	1	CICF	
CN1CCC/C1=C\N=N\c1ccc(F)c(C(F)(F)F)c1	40917649	DXICARFQKZZYOI-KHTMJJOGSA-N	287.260	4.495	10	1	CICF	
NCCCCCCNc1c2ccccc2nc2ccccc12	29318743	DUEZRZGCJPMSLS-UHFFFAOYSA-N	293.414	4.319	10	1	CICF	
CSC(=S)NCc1ccc(-c2ccccc2)cc1	103204615	UTHJSLZFJCJJJL-UHFFFAOYSA-N	273.426	4.091	10	1	CICF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC(C)(C)CC2	95553621	BSQFTVXGQFJMKH-UHFFFAOYSA-N	294.350	4.149	10	1	CICF	
C[C@H](/N=N/c1nc2ccccc2[nH]1)c1cccs1	169688455	IKYPFSVIYJWJSN-DKIZVAMUSA-N	256.334	4.469	10	1	CICF	
C[C@@H](/N=N/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2	169692279	NSSPBUNSDPMTNM-ONJZUOQNSA-N	299.286	4.168	10	1	CICF	
Cc1cc(C(F)(F)F)nc(/N=N/Cc2ccccc2C)n1	169720497	XBXKFHUDSFLXEH-DYTRJAOYSA-N	294.280	4.396	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2cc(Cl)ncc2[nH]1	587260604	VSZVMIHKYUGMBA-UHFFFAOYSA-N	278.747	4.025	10	1	CICF	
Cc1nc(N)sc1/N=N\c1ccc(Br)cc1	13110703	CLMHKUIJZLOVDX-PFONDFGASA-N	297.181	4.212	10	1	CICF	
Oc1ccc(-c2ccccc2)cc1CNC1CCCCC1	45168838	PFQCUDCUBXFIKU-UHFFFAOYSA-N	281.399	4.482	10	1	CICF	
O=C1c2ccccc2C(=O)C1c1c(Cl)cccc1Cl	101167471	MOIHUCBXEPXBAI-UHFFFAOYSA-N	291.133	4.156	10	1	CICF	
Oc1ccccc1CNc1ccc(-c2ccccc2)nc1	473081235	AUBJGAKLJQFCQL-UHFFFAOYSA-N	276.339	4.066	10	1	CICF	
C[C@H](Cc1ccccc1)[C@H](C)Cc1ccc(O)c(O)c1	473146863	DPHISSCFFYRJOI-ZIAGYGMSSA-N	270.372	4.155	10	1	CICF	
CC[C@H]1Cc2c([nH]c3ccccc23)[C@](C)(CCN=[N+]=[N-])N1	962955499	MOCZGCZGKZHJDM-ZBEGNZNMSA-N	283.379	4.008	10	1	CICF	
CN(C)c1ccc(/C=C/c2cc3ccc(O)cc3o2)cc1	40980259	FUSDLQMTJKMFQT-BJMVGYQFSA-N	279.339	4.375	10	1	CICF	
CC(C)=CCC/C(C)=C/Cc1c(C)cc(O)c(O)c1O	1911573693	FJFCWRJAUHRWKB-XYOKQWHBSA-N	276.376	4.347	10	1	CICF	
COc1ccc(C/N=N/c2nc3ccccc3s2)cc1O	169700629	BACKPBBCSJQNDG-FBMGVBCBSA-N	299.355	4.294	10	1	CICF	
CN(C)c1ccc(C2=CC(C)(C)Oc3cc(O)ccc32)cc1	169328462	SDJPZPLYMLWYKT-UHFFFAOYSA-N	295.382	4.061	10	1	CICF	
C[C@@H](/N=N/c1ccc([N+](=O)[O-])cc1)c1cccc(N)c1	169687525	AYQNCCNACQITJZ-ONJZUOQNSA-N	270.292	4.022	10	1	CICF	
Nc1nc(-c2ccccc2)c(/N=N\c2cccnc2)s1	7167319	NLQPAAQDHWXFGX-HNENSFHCSA-N	281.344	4.203	10	1	CICF	
C[C@@H](N=O)c1ccc(-c2ccc(O)cc2)c(Cl)c1O	169729552	QUTDPINFUYIJQA-MRVPVSSYSA-N	277.707	4.246	10	1	CICF	
Cc1cc(C(=O)O)c(C)n1-c1cccc(C(C)C)c1F	1911585619	VWLDSAQKJNOLJL-UHFFFAOYSA-N	275.323	4.055	10	1	CICF	
Cc1cc(C)c2c(c1O)[C@@H](N)[C@H](c1ccccc1Cl)C2	26151919	RUFVXARVYOJZTK-BBRMVZONSA-N	287.790	4.002	10	1	CICF	
Cc1ccccc1OCC(COc1ccccc1C)N=[N+]=[N-]	2178320180	MQLPLKOQNCSVIY-UHFFFAOYSA-N	297.358	4.440	10	1	CICF	
CC1(C)CCC[C@]2(C)c3c(cc(C=O)c(O)c3O)C=C[C@@H]12	238739008	LMRDXMSJBXEURJ-UGSOOPFHSA-N	286.371	4.021	10	1	CICF	
Fc1cc(F)c2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2	4004305	YCCPMHCEPDQFSF-XEZPLFJOSA-N	284.309	4.186	10	1	CICF	
O=C1c2ccccc2C(=O)C1(F)c1ccc2ccccc2c1	28759516	KRPMNPRKVRQDJE-UHFFFAOYSA-N	290.293	4.084	10	1	CICF	
CN(C)c1ccc(C/N=N/c2nc3ccccc3o2)cc1	169689624	XTZNDNOBSPOCLA-HTXNQAPBSA-N	280.331	4.178	10	1	CICF	
O=C1NC(=S)/C(=C/c2csc3ccccc23)S1	95556185	QCAHNVAFDQSWBE-YHYXMXQVSA-N	277.395	4.026	10	1	CICF	
O=[N+]([O-])c1ccc2c(c1)N[C@H](c1ccccc1)[C@@H]1CC=C[C@H]21	1857758851	DBRFDIDDOXDSKY-QGPMSJSTSA-N	292.338	4.421	10	1	CICF	
C[C@@H](Cc1ccccc1)[C@@H](C)Cc1ccc(O)c(O)c1	473146858	DPHISSCFFYRJOI-KBPBESRZSA-N	270.372	4.155	10	1	CICF	
C[C-](/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[C@H](C)C(C)C	169693876	VVNXNEWSQOXFSP-ASLCJXLESA-N	293.303	4.431	10	1	CICF	
Cc1cccc(OCC(COc2cccc(C)c2)N=[N+]=[N-])c1	2178320113	HZLNWSXKZVKCOM-UHFFFAOYSA-N	297.358	4.440	10	1	CICF	
COc1ccc([C@H]2C[C@H](c3ccccc3O)N=N2)cc1OC	169686764	ISBPSOSFHZEDOT-ZIAGYGMSSA-N	298.342	4.048	10	1	CICF	
CN(C)c1ccc(-c2nc3ccc([18F])cc3s2)cc1	102827582	KURYQCQHBNVSLU-GKTGUEEDSA-N	271.351	4.168	10	1	CICF	
Cc1ccccc1C/N=N/c1nccc(C(F)(F)F)n1	169720492	RGSMMSLJQFQTQH-CZIZESTLSA-N	280.253	4.088	10	1	CICF	
Oc1ccc2c(=S)cc(-c3ccc(F)cc3)oc2c1O	1772637516	BPCWCVDTRUIJFN-UHFFFAOYSA-N	288.299	4.380	10	1	CICF	
Cc1cccc2c(NCCCN(C)C)c3ccccc3nc12	169327479	AEYKZVQKZKZHOH-UHFFFAOYSA-N	293.414	4.060	10	1	CICF	
O=[N+]([O-])c1ccc(/N=N/C=C/Cc2ccco2)cc1	169692283	KNOJTSUUNJXZNO-LIEPAEPLSA-N	257.249	4.028	10	1	CICF	
Cc1ccc2n1-c1ccccc1C(c1ccccc1)=NC2	34588294	FWHHCJIOCKAPPM-UHFFFAOYSA-N	272.351	4.137	10	1	CICF	
CCNc1c2ccc(Cl)cc2nc2ccc(OC)cc12	34530620	DOLLGQZUTNUMLH-UHFFFAOYSA-N	286.762	4.482	10	1	CICF	
Cc1cc(/N=N\c2ccccc2C(=O)O)cc(C)c1O	16051511	ZMDQWZFZPGJFPM-MSUUIHNZSA-N	270.288	4.123	10	1	CICF	in-vitro
Cn1c(O)c(N=NCc2ccccc2)c2ccccc21	617988262	QXLCKBBHNNQRJB-UHFFFAOYSA-N	265.316	4.168	10	1	CICF	
CC(C)c1ccc(C/N=N/c2ccc([N+](=O)[O-])cn2)cc1	169700618	NNRZTCCPCBFBMH-ISLYRVAYSA-N	284.319	4.397	10	1	CICF	
C[C@@H](Cc1ccc(O)c(O)c1)[C@H](C)Cc1ccccc1	473146860	DPHISSCFFYRJOI-KGLIPLIRSA-N	270.372	4.155	10	1	CICF	
O=C(O)c1ccc(/N=N/c2ccc(O)cc2)cc1Cl	62260262	AQQKGZJPWKEZJE-FOCLMDBBSA-N	276.679	4.159	10	1	CICF	
CCCC[C@@H]1Cc2ccccc2-c2n1c1ccccc1[n+]2C	5596657	ZNOSACKWMMLEIO-MRXNPFEDSA-N	291.418	4.420	10	1	CICF	
CN(C)c1ccc(/C=C/c2ccnc3ccccc23)cc1O	6375158	ZYFMTDKRRLDSNV-VQHVLOKHSA-N	290.366	4.177	10	1	CICF	
O=[N+]([O-])c1cccc(/N=N/C2=C3CCCCN3CCC2)c1	102148585	QHKJYAAWNVZTFE-WUKNDPDISA-N	286.335	4.170	10	1	CICF	
Cc1ccc(OCC(COc2ccc(C)cc2)N=[N+]=[N-])cc1	2178320136	KPVBYWHKQCUKAQ-UHFFFAOYSA-N	297.358	4.440	10	1	CICF	
Nc1ccc(Nc2c3ccccc3nc3ccccc23)cn1	26577238	GICVGYKOPONOSR-UHFFFAOYSA-N	286.338	4.109	10	1	CICF	
CCC[N+](C)(C)c1ccc(/C=C/c2ccncc2)cc1	36381226	CPIJIJPNNFOYKO-AATRIKPKSA-N	267.396	4.229	10	1	CICF	
COCO[C@@H](c1ccccc1)[C@@H](CN=[N+]=[N-])c1ccccc1	82158066	UQJXLLYGPUFSRM-IRXDYDNUSA-N	297.358	4.442	10	1	CICF	
CCCn1c(O)c(N=NC(=O)c2ccco2)c2ccccc21	254003083	QSEXLYLHIJPKMW-UHFFFAOYSA-N	297.314	4.274	10	1	CICF	
Cc1cc2c(c(O)c1O)[C@@H](C)CC1=C2[C@H](C)COC1(C)C	210433408	YOBSVKZWAVNACF-GXSJLCMTSA-N	288.387	4.112	10	1	CICF	
CC(=O)N(C(C)=O)c1ccc(/N=N/c2ccccc2)cc1	26500201	AJWGLTLYEQGTPW-ISLYRVAYSA-N	281.315	4.001	10	1	CICF	
Oc1ccccc1CNc1nccc2c1[nH]c1ccccc12	72177337	PSAUBJYVHBRMQU-UHFFFAOYSA-N	289.338	4.034	10	1	CICF	
CCCCCc1cc(O)cc(O)c1[C@@H]1CCCN1C(C)C	2356283819	CGEUGVUJAWDNIS-INIZCTEOSA-N	291.435	4.376	10	1	CICF	
Cc1cccc2c(NC[C@@H]3CCCO3)c3ccccc3nc12	45284879	DLQKKRJCGDEQPA-AWEZNQCLSA-N	292.382	4.287	10	1	CICF	
CCc1cccc(/N=N/c2ccc(C(=O)O)cc2)c1	40465081	PDUMZTSOKMOKFZ-WUKNDPDISA-N	254.289	4.363	10	1	CICF	
CN1CCC/C1=C\N=N\c1c(F)c(F)c(F)c(F)c1F	40916029	JZZUGORHDXWDMT-GNBYCXTNSA-N	291.223	4.033	10	1	CICF	
CC(C)CCC[C@]1(C)CCc2ccc(O)c(O)c2O1	220731920	URKRUSNMRFTRIS-MRXNPFEDSA-N	264.365	4.008	10	1	CICF	
O=[N+]([O-])c1ccccc1/N=N/c1c(O)[nH]c2ccccc12	103960225	OTGYLXGBYVPFPM-WUKNDPDISA-N	282.259	4.197	10	1	CICF	
Nc1ccc(OC23CC4C[C@@H]5C6CC(C[C@@H]52)C[C@@H]3[C@@H]6C4)cc1	100758766	MLSIICLHMLKBCR-UPLBLFOYSA-N	295.426	4.108	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2c(Cl)ccnc2[nH]1	587260662	YOECHJSKVFEVGA-UHFFFAOYSA-N	278.747	4.025	10	1	CICF	
CCCCCc1cc(O)c2c(c1)OC(C)(C)N1CCC[C@H]21	2356284040	LPYVTTCUOKVXBX-CQSZACIVSA-N	289.419	4.390	10	1	CICF	
CC/C(=C\c1ccc(N(C)C)cc1)c1cc(O)cc(O)c1	40895880	KWFULVIDINHCKV-NTEUORMPSA-N	283.371	4.114	10	1	CICF	
Oc1cccc(C/N=N/c2cccc3cccnc23)c1	169688486	ZNYHMSCZUCMHEP-VHEBQXMUSA-N	263.300	4.224	10	1	CICF	
CC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccncc1)N2	13151315	VWYPUMCAQAMYSF-TXPKVOOTSA-N	290.366	4.111	10	1	CICF	
O=[N+]([O-])c1ccc(O)c(CNc2cccc3ccccc23)c1	157707043	MBBIZLUUANXLSX-UHFFFAOYSA-N	294.310	4.066	10	1	CICF	
CN(C)c1ccc(/C=C/c2c(F)ccc(F)c2F)cc1	95576549	DQVWJUVKSTZECA-VMPITWQZSA-N	277.289	4.340	10	1	CICF	
Cn1c(O)c(/N=N\c2ccccc2[N+](=O)[O-])c2ccccc21	95545660	KSXBEFIYNYXYBD-MSUUIHNZSA-N	296.286	4.208	10	1	CICF	
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCC(C)(C)C2	95552037	XHXGPCKJGGSNRA-UHFFFAOYSA-N	294.350	4.149	10	1	CICF	
CC[C@@H](/N=N/c1cccc(C)c1)c1cnnc(SC)n1	169692318	PPSNAOFYTKJRSN-PFFGMESJSA-N	287.392	4.137	10	1	CICF	
C/C(=C1/C=Nc2ccccc21)c1ccc(N(C)C)cc1	36381092	PMJALZVLMGLQPM-GHRIWEEISA-N	262.356	4.399	10	1	CICF	
Cc1ccc2cc3c(N)c4cccc(C)c4nc3nc2c1	421777	XKNAWCMAMJPKCJ-UHFFFAOYSA-N	273.339	4.135	10	1	CICF	
CN1C=C(/N=N/c2ccc(Br)cc2)CCC1	40914867	TYSFSTQADDRZPG-CCEZHUSRSA-N	280.169	4.100	10	1	CICF	
CCCCc1ccc(C2C(=O)c3ccccc3C2=O)cc1	100773820	QHCFXRAXJVRHEP-UHFFFAOYSA-N	278.351	4.192	10	1	CICF	
CCN(CC)c1ccc(/C=C/c2cc(O)cc(O)c2)cc1	95560205	CGJCVPLLFXCTIF-AATRIKPKSA-N	283.371	4.114	10	1	CICF	
CCCCN(Cc1ccccc1)Cc1ccccc1O	2498253	WTPKVTHTULHAOU-UHFFFAOYSA-N	269.388	4.195	10	1	CICF	
C[C@]1(CCN=[N+]=[N-])NCCc2cccc(-c3ccccc3)c21	962671727	UVDIORMDWGNVOM-GOSISDBHSA-N	292.386	4.415	10	1	CICF	
CN1C=C2Sc3cc(F)ccc3N=C2c2ccccc21	377833320	FKHYXFMJOUROET-UHFFFAOYSA-N	282.343	4.343	10	1	CICF	
O=C1C(=O)c2c(-c3ccccc3)csc2-c2ccccc21	45286507	MMNLFOIGBHRWFE-UHFFFAOYSA-N	290.343	4.461	10	1	CICF	
CN(C)[C@@H](c1cccs1)c1c(O)ccc2ccccc12	653713153	IJAAXLHGCSQONN-KRWDZBQOSA-N	283.396	4.258	10	1	CICF	
Oc1[nH]c2ccccc2c1/N=N\c1ccccc1F	13122032	PFZNECNEAHORSV-ZCXUNETKSA-N	255.252	4.428	10	1	CICF	
Fc1ccc(/N=N/C2=C3CCCCN3CCC2)cc1	102114875	PXJIQDLTNKHFRN-ISLYRVAYSA-N	259.328	4.401	10	1	CICF	
CCCCCc1cc(O)c2c(c1)OC(C)(C)N1CCC[C@@H]21	2356284039	LPYVTTCUOKVXBX-AWEZNQCLSA-N	289.419	4.390	10	1	CICF	
CCCCCC=CCCC(=O)c1cc(O)c(C)c(O)c1O	2356406598	AHHFIVDZRXGBEN-UHFFFAOYSA-N	292.375	4.211	10	1	CICF	
Oc1[nH]c2ccc(F)cc2c1N=Nc1ccccc1	253920716	NZLKQWSLOIAMTM-UHFFFAOYSA-N	255.252	4.428	10	1	CICF	aggregator
Oc1ccccc1CNc1ncccc1-c1cccs1	621430237	PMBNNMJLFOKWDZ-UHFFFAOYSA-N	282.368	4.128	10	1	CICF	
CCOC(=O)c1c(O)csc1Nc1ccc(Cl)cc1	169689300	ANJAEMDVVHREKQ-UHFFFAOYSA-N	297.763	4.027	10	1	CICF	
CCn1c(O)c(/N=N/C(=O)c2cccs2)c2ccccc21	101692706	PDGRTXPLBDUMGB-WUKNDPDISA-N	299.355	4.352	10	1	CICF	
c1ccc(-c2nnc(-c3ccc(-n4cccc4)cc3)o2)cc1	103189378	UXOKSPIZNISVJL-UHFFFAOYSA-N	287.322	4.194	10	1	CICF	
Cc1ccc(C/N=N/c2nc3ccc(Cl)cc3[nH]2)o1	169688134	MIIOTYGZBGESKG-OBGWFSINSA-N	274.711	4.402	10	1	CICF	
Cc1ccc(C/N=N/c2nccc(C(F)(F)F)n2)cc1	169720493	VTTUNVXASQJKNV-CZIZESTLSA-N	280.253	4.088	10	1	CICF	
C=Cc1cc(C)cc2c1-c1cc(O)c(O)c(C)c1CC2	13459532	LDRFXJAPLMVFRQ-UHFFFAOYSA-N	266.340	4.123	10	1	CICF	
Cn1c(O)c(/N=N/Cc2ccccc2)c2ccccc21	100703799	QXLCKBBHNNQRJB-ISLYRVAYSA-N	265.316	4.168	10	1	CICF	
CN1C=C2Sc3ccccc3N=C2c2ccccc21	34487473	SYANMDYAVJAYFL-UHFFFAOYSA-N	264.353	4.204	10	1	CICF	
C[n+]1ccc(/C=C/c2ccc(C=S)cc2)c2ccccc21	36382711	HHWLLGJOKYBXOH-ZHACJKMWSA-N	290.411	4.183	10	1	CICF	
Oc1cc(CCCc2ccccc2)ccc1CN1CCCC1	473110916	XTFAAKVEIGFIJA-UHFFFAOYSA-N	295.426	4.163	10	1	CICF	
CCCCCC(=O)/N=N/c1c(O)[nH]c2ccccc12	103970371	TYTFPDWNPFKIPT-WUKNDPDISA-N	259.309	4.064	10	1	CICF	
CC[C@H](/N=N/c1cccc(C)c1)c1cnnc(SC)n1	169692319	PPSNAOFYTKJRSN-HNAMICAMSA-N	287.392	4.137	10	1	CICF	
CCOC(=O)c1c(/N=N/C#N)sc(-c2ccccc2)c1C	101284286	GPDXZSAUHCBZLB-ISLYRVAYSA-N	299.355	4.465	10	1	CICF	
Cc1ccc(C/N=N/c2ccc(C(=O)O)cc2)s1	169689786	ODTPTCVKHTZVFB-CCEZHUSRSA-N	260.318	4.039	10	1	CICF	
CCCn1c(O)c(/N=N/C(=O)c2ccco2)c2ccccc21	17201480	QSEXLYLHIJPKMW-ISLYRVAYSA-N	297.314	4.274	10	1	CICF	
C[N+](C)(C)c1ccc(/N=N/c2ccc([N+](C)(C)C)cc2)cc1	4533331	KSOCVFUBQIXVDC-FMQUCBEESA-N	298.434	4.495	10	1	CICF	in-vitro
Cc1ccccc1C/N=N/c1nc2ccccc2[nH]1	169689499	QSBIBWQCFQYEHR-KNTRCKAVSA-N	250.305	4.155	10	1	CICF	
CC(C)Oc1cc(-c2ccc(O)c(O)c2)nc2ccccc12	73258629	AHAKJCFKOMSYGZ-UHFFFAOYSA-N	295.338	4.100	10	1	CICF	
C/C(=C\c1ccc(O)c(O)c1)c1ccc(Cl)cc1	40379107	NDEIFEHSLRCVJN-CSKARUKUSA-N	260.720	4.312	10	1	CICF	
Fc1ccc(/N=N/Nc2ccc(F)c(F)c2)cc1F	72178148	ZMVUGGMHSGWYCP-UHFFFAOYSA-N	269.201	4.354	10	1	CICF	
Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccncc1)N2	4004299	YCCPMHCEPDQFSF-WOSRLPQWSA-N	284.309	4.186	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2cccc(F)c2[nH]1	587260678	YXDQWIIKEQXQPM-UHFFFAOYSA-N	261.304	4.115	10	1	CICF	
Oc1ccccc1CNc1ccc(-c2ccccc2)cn1	473082216	GLGQNRXBUYESSK-UHFFFAOYSA-N	276.339	4.066	10	1	CICF	
[N-]=[N+]=NCC[C@@H]1C(=O)N(c2ccccc2)[C@@H]1c1ccccc1	49785793	ROLDUUISKUSYLV-JKSUJKDBSA-N	292.342	4.091	10	1	CICF	
CCCCCN(CCCCC)CCc1ccc(O)c(O)c1	169318209	WLGTXWHVTLAKHM-UHFFFAOYSA-N	293.451	4.323	10	1	CICF	
CC1=CCCC(C)(C)[C@H]1/C=C/C1=C/C(=C(/O)N=N)NO1	377845078	DJUWWUZDJANGKT-DCPRSGEISA-N	275.352	4.102	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2cc(Cl)cnc2[nH]1	587260081	NJDAUUOOZHOHNA-UHFFFAOYSA-N	278.747	4.025	10	1	CICF	
O=C(O)c1ccc(Cl)c(/N=N/c2ccc(O)cc2)c1	62260265	IDLIBMYXWLTILR-FOCLMDBBSA-N	276.679	4.159	10	1	CICF	
CC(C)=C/C=C\c1ccc2c(c1)C(=O)c1ccccc1C2=O	14592806	BIHNBOKNHXYFQJ-ALCCZGGFSA-N	288.346	4.441	10	1	CICF	endogenous,in-man
Cc1ccc(SCC/N=N/c2nc(O)c(C)s2)cc1	169724322	FGGXIYMERUTBGC-JQIJEIRASA-N	293.417	4.342	10	1	CICF	
O=[N+]([O-])c1cccc(/N=N\C2=C3CCCCN3CCC2)c1	40950635	QHKJYAAWNVZTFE-MSUUIHNZSA-N	286.335	4.170	10	1	CICF	
Cc1nc(N)sc1N=Nc1ccccc1C(F)(F)F	299813177	UXQQVMVYHHKNEY-UHFFFAOYSA-N	286.282	4.468	10	1	CICF	
Cc1ccc2oc(=S)n(Cc3ccccc3O)c2c1	1772584841	WBCGAGDOMUTINL-UHFFFAOYSA-N	271.341	4.026	10	1	CICF	
CC(C)=CC=Cc1ccc2c(c1)C(=O)c1ccccc1C2=O	2356764669	BIHNBOKNHXYFQJ-UHFFFAOYSA-N	288.346	4.441	10	1	CICF	
COc1cc(N(C)C)ccc1/C=C1\C=Cc2ccccc21	36382743	QINHENORVZXGAN-NTCAYCPXSA-N	277.367	4.329	10	1	CICF	
c1ccc2nc(/N=N/Cc3ccc4c(c3)OCO4)ccc2c1	169693926	JFLMXVCSEUVUNF-CZIZESTLSA-N	291.310	4.247	10	1	CICF	
CCCCCC[C@H](CC)OC(=O)c1ccc(O)c(O)c1	27315554	ZXYJVDHJAYBWSL-ZDUSSCGKSA-N	280.364	4.004	10	1	CICF	
COc1cccc(/N=N/c2ccc(O)c3ncccc23)c1	101791438	URUPFYQLIXKNKR-VHEBQXMUSA-N	279.299	4.364	10	1	CICF	
CCN(CC)c1ccc(/C=C/c2ccccn2)cc1	72136278	KTBLYZLKEZEEIK-DHZHZOJOSA-N	252.361	4.098	10	1	CICF	
[O-]/[N+](=N/[C@H]1C=Cc2ccccc21)[C@H]1C=Cc2ccccc21	38142975	RUODKEDNBNKNNX-IMNNQKJOSA-N	274.323	4.485	10	1	CICF	
Oc1cccc(-c2ccc(-c3ccc(O)c(O)c3)s2)c1	45286654	URXFYOORYZACQY-UHFFFAOYSA-N	284.336	4.199	10	1	CICF	in-vivo
Cc1oc(C(=O)O)cc1COc1ccc(-c2ccoc2)cc1	169334394	CFGFKMGQIHSUHA-UHFFFAOYSA-N	298.294	4.125	10	1	CICF	
Oc1ccc2c(=S)cc(-c3cccs3)oc2c1O	1772597138	LXMKAIYCNRLRLP-UHFFFAOYSA-N	276.338	4.302	10	1	CICF	
CN(C)c1ccc(/N=N\c2nc3ccccc3n2C)cc1	13155008	CVKZBNTUFRIIRC-HNENSFHCSA-N	279.347	4.055	10	1	CICF	
Oc1[nH]c2ccccc2c1N=NC(=S)c1ccccc1	617960131	NNBUFZSGCXQSHK-UHFFFAOYSA-N	281.340	4.333	10	1	CICF	
O=C(O)c1cc2ccccc2c(/N=N\c2cccnc2)c1O	102450105	WSKXEBUDSIDPQH-HNENSFHCSA-N	293.282	4.054	10	1	CICF	
[N-]=[N+]=NCc1cn(-c2ccccc2)nc1-c1ccccc1	196228600	KTUNJHDENPNLJX-UHFFFAOYSA-N	275.315	4.350	10	1	CICF	
Cc1nc(N)sc1/N=N/c1ccccc1C(F)(F)F	101774955	UXQQVMVYHHKNEY-ISLYRVAYSA-N	286.282	4.468	10	1	CICF	
C[C@H](N=O)c1ccc(-c2ccc(O)c(F)c2)c(Cl)c1O	169729555	AJRNGSNMJKWMNC-ZETCQYMHSA-N	295.697	4.385	10	1	CICF	
Cc1cc2nc(CCCCCCN=[N+]=[N-])[nH]c2cc1F	587260082	NJVQZFFUMMVSLD-UHFFFAOYSA-N	275.331	4.424	10	1	CICF	
[O-]/[N+](=N/[C@@H]1C=Cc2ccccc21)[C@@H]1C=Cc2ccccc21	38142974	RUODKEDNBNKNNX-UELNFNFASA-N	274.323	4.485	10	1	CICF	
c1cnc2c(C/N=N/c3nc4ccccc4[nH]3)cccc2c1	169693067	JKZIRBKCUKRLBF-ZBJSNUHESA-N	287.326	4.395	10	1	CICF	
Cc1cc2c(cc1F)[C@H](c1cccc(C(C)C)c1O)NCC2	962092945	ODRYQRQZTWFRJB-SFHVURJKSA-N	299.389	4.198	10	1	CICF	
O=[N+]([O-])c1ccc(/N=N/Cc2cccc3ccccc23)nc1	169691885	SLCOXURNUYVMBY-VHEBQXMUSA-N	292.298	4.427	10	1	CICF	
CCc1ccc(CC)n1-c1cccc(C2=NC(C)(C)CO2)c1	587934408	DXVUVWWKAFGLPD-UHFFFAOYSA-N	296.414	4.158	10	1	CICF	
Nc1ccc(Cc2ccc(OCc3ccccc3)cc2)cc1	29416641	HJSYSUWMWUUCEF-UHFFFAOYSA-N	289.378	4.439	10	1	CICF	
CCCC[C@H]1Cc2ccccc2-c2n1c1ccccc1[n+]2C	1659100	ZNOSACKWMMLEIO-INIZCTEOSA-N	291.418	4.420	10	1	CICF	
Cn1ccc2c(-c3ccc(F)nc3)cc3c(c21)[C@@H]1CC[C@@H]3O1	102908865	PFZZKXXVHXAPGG-GJZGRUSLSA-N	294.329	4.286	10	1	CICF	
CC[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(CCN=[N+]=[N-])N1	962955490	MOCZGCZGKZHJDM-BDJLRTHQSA-N	283.379	4.008	10	1	CICF	
O=[N+]([O-])c1ccc(/N=N/Cc2c[nH]c3ccccc23)cc1	169692275	USRFIVZIENTEKB-ISLYRVAYSA-N	280.287	4.360	10	1	CICF	
Cc1cc(F)c2[nH]c(CCCCCCN=[N+]=[N-])nc2c1	587259176	AVTQYEAQRHVUAZ-UHFFFAOYSA-N	275.331	4.424	10	1	CICF	
COc1ccc([C@@H]2C[C@@H](c3ccccc3O)N=N2)cc1OC	169686761	ISBPSOSFHZEDOT-KBPBESRZSA-N	298.342	4.048	10	1	CICF	
COc1cc2nc(CCCCCCN=[N+]=[N-])[nH]c2cc1C	587260070	NFXYPJCDNBEYLZ-UHFFFAOYSA-N	287.367	4.293	10	1	CICF	
CCCCCC=CC=Cc1ccc(O)c(O)c1C=O	2356328284	RFEBXOACIADDAU-UHFFFAOYSA-N	260.333	4.060	10	1	CICF	
COc1ccc2c(c1)C=C/C2=C\c1ccc(N(C)C)cc1	3616855	POYPSSYJCVEVMP-NTCAYCPXSA-N	277.367	4.329	10	1	CICF	
Cn1c(O)c(N=Nc2ccccc2[N+](=O)[O-])c2ccccc21	253977449	KSXBEFIYNYXYBD-UHFFFAOYSA-N	296.286	4.208	10	1	CICF	
Cc1ccc([C@@H](CN=[N+]=[N-])COC(=O)C(C)(C)C)cc1C	26839041	OQQOBDYTZRBWQR-AWEZNQCLSA-N	289.379	4.287	10	1	CICF	
Nc1[nH]c(/N=N/C(=O)c2ccc(Cl)cc2)c2ccccc12	101742287	ZMWMPDHFCULOGS-FMQUCBEESA-N	298.733	4.328	10	1	CICF	
CC(C)(N=[N+]=[N-])[C@]1(C)CC(=O)c2ccc3c(c2O1)CCCC3	587507952	DSEZUQJADXJMQO-KRWDZBQOSA-N	299.374	4.378	10	1	CICF	
C[C@H](/N=N/c1ccc([N+](=O)[O-])cc1)c1ccc2c(c1)OCO2	169692280	NSSPBUNSDPMTNM-VXFCLOCWSA-N	299.286	4.168	10	1	CICF	
CC(=O)N[C@@H](c1cc(Cl)c2ccccc2c1O)C(C)C	36380907	QWDUJOFSXFENER-OAHLLOKOSA-N	291.778	4.032	10	3	CICF	
c1ccc(N=NC2=NN(c3ccccc3)CS2)cc1	254045155	DVUDRXYYMWNTSA-UHFFFAOYSA-N	268.345	4.252	10	3	CICF	
CC1(C)OC(C)(C)C(/N=N/c2cccc([N+](=O)[O-])c2)=C1O	27551892	OPNUHVNXLDNXPO-FOCLMDBBSA-N	291.307	4.036	10	1	CICF	
Cc1ccc(C2=NC(=O)/C(=C/c3ccccc3)S2)cc1	5600154	GTPGSIOJZRDYST-PTNGSMBKSA-N	279.364	4.056	10	1	CICF	
CCC(CC)(c1ccc(O)c(C)c1)c1ccc(O)c(O)c1	1772627548	AFSOEVAGGPEDKW-UHFFFAOYSA-N	286.371	4.218	10	1	CICF	
c1ccc(/N=N/[C@H](Cc2ncc[nH]2)c2ccccc2)cc1	169694016	RVHAIXYNFINMAN-FVGNFYTDSA-N	276.343	4.477	10	1	CICF	
CC1(C)CCC[C@]2(C)c3c(cc(C=O)c(O)c3O)C=C[C@H]12	2356660355	LMRDXMSJBXEURJ-ACJLOTCBSA-N	286.371	4.021	10	1	CICF	
Cc1cc(/N=N\c2ccccc2C(=O)O)c(C)c(C)c1O	15952702	XVPOJLRWFQRPTI-ZCXUNETKSA-N	284.315	4.431	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2ccc(F)cc2[nH]1	587260622	WLZMIUDLPJHQTN-UHFFFAOYSA-N	261.304	4.115	10	1	CICF	
CC(C)S1=C2C(=O)CC(C)(C)CC2=Nc2ccccc21	31872310	NNRRMZMANYTSOP-UHFFFAOYSA-N	287.428	4.370	10	1	CICF	
O=[N+]([O-])c1ccc(/N=N/Cc2ccccc2)c(F)c1	169688068	PQDXHRRVDVXQRY-FOCLMDBBSA-N	259.240	4.018	10	1	CICF	
Cc1c(-c2ccc(N(C)C)cc2)[nH]c2cc(F)ccc12	587635135	HQVZTDFQGWQXJS-UHFFFAOYSA-N	268.335	4.348	10	1	CICF	
O=[N+]([O-])c1ccccc1N=Nc1c(O)[nH]c2ccccc12	617960034	OTGYLXGBYVPFPM-UHFFFAOYSA-N	282.259	4.197	10	1	CICF	
CC1(C)C=Cc2c(CCc3ccccc3)cc(O)c(O)c2O1	15120912	QEABFHRLCKYLKL-UHFFFAOYSA-N	296.366	4.067	10	1	CICF	
O=C(O)c1c(O)csc1Nc1ccc2ccccc2c1	169730426	GUEKFABMNGQRJL-UHFFFAOYSA-N	285.324	4.049	10	1	CICF	
CN(C)c1ccc(/C=C2\C=Cc3ccccc32)cc1[N+](=O)[O-]	36381109	WRXKBVJQIPMPIT-RVDMUPIBSA-N	292.338	4.228	10	1	CICF	
Cc1ccc(C(C)C)n1-c1cccc(C2=NC(C)(C)CO2)c1	587936857	YBODURNJEVMAPD-UHFFFAOYSA-N	296.414	4.465	10	1	CICF	
CCCCCc1cc(O)c([C@@H]2CCCN2C(C)C)c(O)c1	2356495732	CHPIZZSCJDIHGL-HNNXBMFYSA-N	291.435	4.376	10	1	CICF	
O=C1c2[nH]c3ccccc3c2C(=O)c2ccc3ccccc3c21	28817156	PSAXRXASUQFPIZ-UHFFFAOYSA-N	297.313	4.097	10	1	CICF	
Oc1ccccc1CNc1ncccc1-c1ccsc1	621430195	LKYXPAMGPAGTQR-UHFFFAOYSA-N	282.368	4.128	10	1	CICF	
Cc1ccc(C/N=N/c2ccc3ccccc3n2)o1	169693949	PMVMIEYYQUDRAQ-FBMGVBCBSA-N	251.289	4.420	10	1	CICF	
Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccc(F)cc1	299849699	QLHJXZLOZIQRHK-UHFFFAOYSA-N	296.305	4.029	10	1	CICF	
Cc1cc(C(=O)O)c(C)n1-c1cccc(C(C)(C)C)c1	1911581077	FOCIORMJAUCWBX-UHFFFAOYSA-N	271.360	4.090	10	1	CICF	
C(=C/N=N/c1nc2ccccc2[nH]1)\Cc1ccccc1	169691749	YYLJKRXQBMMDKM-UZTRUTTLSA-N	262.316	4.403	10	1	CICF	
c1ccc2c(c1)Oc1ccccc1N2CCCN1CCCC1	8406	GOWVCVNGJKQHPZ-UHFFFAOYSA-N	294.398	4.416	10	1	CICF	
Cc1sc(/N=N/CCCSc2ccccc2)nc1O	169724323	OAHOQCQGFJAACQ-JQIJEIRASA-N	293.417	4.423	10	1	CICF	
CC1=CCCC(C)(C)[C@@H]1/C=C/C1=C/C(=C(\O)N=N)NO1	377845077	DJUWWUZDJANGKT-CGYMLMFASA-N	275.352	4.102	10	1	CICF	
Oc1cc2cccc3c2c(c1O)[C@H](c1ccccc1)CC3	13480213	GQNKUWPECMIGDZ-HNNXBMFYSA-N	276.335	4.329	10	1	CICF	
COc1ccc(N(Cc2ccccc2OC)CC(C)C)cc1	28864044	ITBUHZFPCYTCFM-UHFFFAOYSA-N	299.414	4.366	10	1	CICF	
O=C(/N=N/c1c(O)[nH]c2ccccc12)Nc1ccccc1	3075808	FIYNWSNQLJMQAK-VHEBQXMUSA-N	280.287	4.189	10	1	CICF	
Cc1cc(/N=N/Cc2ccc([N+](=O)[O-])o2)nc2ccccc12	169691733	UGOMKHPBIPRNNN-FBMGVBCBSA-N	296.286	4.328	10	1	CICF	
Cc1noc(O)c1N=Nc1c(Cl)cccc1Cl	253978783	GFSXIRHTRWGOOO-UHFFFAOYSA-N	272.091	4.411	10	1	CICF	
Oc1ccc(CCCCc2ccc(Cl)cc2)cc1O	28896193	XIADWTXTQVGASF-UHFFFAOYSA-N	276.763	4.317	10	1	CICF	
COc1ccc(/N=N\c2ccc(O)c3ncccc23)cc1	18096827	LEJMWBSDWKDHTF-HNENSFHCSA-N	279.299	4.364	10	1	CICF	
CC1=CCCC(C)(C)[C@@H]1/C=C/C1=CC(=C(O)N=N)NO1	1857742049	DJUWWUZDJANGKT-SXXUUGSMSA-N	275.352	4.102	10	1	CICF	
CN(C)c1ccc(/C=C/c2ccnc3ccccc23)c(N)c1	36381107	QLLNLDSLFPHLTF-BQYQJAHWSA-N	289.382	4.053	10	1	CICF	
CN(Cc1ccccc1O)CC12CC3CC(CC(C3)C1)C2	299860468	GTFGGVYHBIDLPX-UHFFFAOYSA-N	285.431	4.040	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2cc(F)cc(F)c2[nH]1	587260639	XIFDMHMBPHLQMH-UHFFFAOYSA-N	279.294	4.254	10	1	CICF	
Cc1n[nH]c(C)c1/N=N\c1ccc(Br)cc1	102540716	YNOOKMFOMDSECL-NXVVXOECSA-N	279.141	4.204	10	1	CICF	
Cc1noc(O)c1/N=N/c1c(Cl)cccc1Cl	101473197	GFSXIRHTRWGOOO-BUHFOSPRSA-N	272.091	4.411	10	1	CICF	
N=N/C(=C\c1c(O)[nH]c2ccccc12)c1ccccc1	82230504	UXAZVAVJTJTJHF-QFULKBQASA-N	263.300	4.403	10	1	CICF	
COc1ccc2c(c1)SC1=CN(C)c3ccccc3C1=N2	1857537564	UMJPFVMDICVWOJ-UHFFFAOYSA-N	294.379	4.213	10	1	CICF	
C[C@@H]1CCC(=O)N(CC[C@H](N=[N+]=[N-])c2ccccc2)CC1	15935346	LKSZTUXZSYDXLI-HIFRSBDPSA-N	286.379	4.077	10	3	CICF	
COc1cccc(N=Nc2ccc3cccnc3c2O)c1	253916642	YEAKWKSISFROGX-UHFFFAOYSA-N	279.299	4.364	10	1	CICF	
Nc1ccc2c(c1)C(=Cc1cccnc1)c1ccccc1-2	1857622940	ZWYUFWNKPCVDMB-UHFFFAOYSA-N	270.335	4.233	10	1	CICF	
Cc1ccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)cc1	299847963	XFRRIPPGFCFOLD-UHFFFAOYSA-N	292.342	4.198	10	1	CICF	
CC1(C)CCC[C@@]2(C)c3c(cc(C=O)c(O)c3O)C=C[C@@H]12	2356660357	LMRDXMSJBXEURJ-SCLBCKFNSA-N	286.371	4.021	10	1	CICF	
CC(/C=C/c1ccc(N(C)C)cc1)=C\C=C\C(C)=C\C(=O)O	66079764	LAOROPNYOXOMIR-ADHQSYCPSA-N	297.398	4.299	10	1	CICF	
CCCn1cc2c3c(cccc31)[C@@H]1C[C@H](C)CN(C)[C@H]1C2	1575223	CCERKVUKEIGSPP-OWQGQXMQSA-N	282.431	4.031	10	3	CICF	biogenic
CN1CCC/C1=C\N=N\c1ccc(Br)cc1	40918587	MABOOSHDDSOTGM-HFCGUZMISA-N	280.169	4.100	10	1	CICF	
CN(C)c1ccc(/C=C2\C=Cc3cc([N+](=O)[O-])ccc32)cc1	36381110	MQZKJSLKAFCMGX-SDNWHVSQSA-N	292.338	4.228	10	1	CICF	
[N-]=[N+]=NCCCCCCc1nc2ccc(Cl)nc2[nH]1	587259708	HPTSUTHJOZCNRH-UHFFFAOYSA-N	278.747	4.025	10	1	CICF	
Cc1nc2ccccc2nc1/C=C/c1ccc(N(C)C)cc1	36381185	CEUIUGKYSCGCHT-JLHYYAGUSA-N	289.382	4.175	10	1	CICF	
CN1C[C@@H](c2ccc(/N=N/c3ccccc3)cc2)CCC1=O	29555600	GUDNFCRTZUCEOP-CVTQAYBASA-N	293.370	4.438	10	1	CICF	in-vivo
Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccncc1)N2	6015690	YCCPMHCEPDQFSF-ZENOOKHLSA-N	284.309	4.186	10	1	CICF	
CN(C)c1ccc(/C=C/c2cc3cc(O)ccc3o2)cc1	45506353	HDARYIWAGLMUDF-WEVVVXLNSA-N	279.339	4.375	10	1	CICF	
C[C@@H]1CCCC[C-]1/N=N/c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	169687518	NZHATBTUFHTVHL-ASLCJXLESA-N	291.287	4.329	10	1	CICF	
CCCCNCc1cc(Cl)c2ccccc2c1O	45228690	ONPVNHYERHJWRP-UHFFFAOYSA-N	263.768	4.089	10	1	CICF	
Cc1nc(N)sc1/N=N\c1ccccc1C(F)(F)F	6571329	UXQQVMVYHHKNEY-ZCXUNETKSA-N	286.282	4.468	10	1	CICF	
O=[N+]([O-])c1ccc(/N=N\C2=C3CCCCN3CCC2)cc1	40829625	HUVXSNOERNVSAU-MSUUIHNZSA-N	286.335	4.170	10	1	CICF	
CC(=O)N[C@H](c1cc(Cl)c2ccccc2c1O)C(C)C	36388622	QWDUJOFSXFENER-HNNXBMFYSA-N	291.778	4.032	10	3	CICF	
Cc1cnc(SCc2cc3c4c(cccc4n2)CC3)s1	587361139	ROBXTSNJNVUFJP-UHFFFAOYSA-N	298.436	4.391	10	1	CICF	
CC(=S)c1cc2c(cc1O)C(C)(C)CCC2(C)C	42964781	GJCHJZLFEDRHLR-UHFFFAOYSA-N	262.418	4.479	10	1	CICF	
Oc1[nH]c2ccc(F)cc2c1/N=N\c1ccccc1	13575674	NZLKQWSLOIAMTM-ZCXUNETKSA-N	255.252	4.428	10	1	CICF	
Cn1ccc2c(-c3ccc(F)nc3)cc3c(c21)[C@@H]1CC[C@H]3O1	72138220	PFZZKXXVHXAPGG-CABCVRRESA-N	294.329	4.286	10	1	CICF	
Cn1ccc2c(-c3cccnc3)cc3c(c21)[C@H]1CC[C@H]3O1	169305346	SRDMXXVIZUWSPJ-HZPDHXFCSA-N	276.339	4.147	10	3	CICF	
Cc1ccc(C(C)C)n1-c1cccc(Br)c1N	587936955	LYVPPSUWBISVEU-UHFFFAOYSA-N	293.208	4.254	10	1	CICF	
Nc1ccc(OC23CC4C5CC6CC4C(C2)C(C6)C5C3)cc1	40465394	AFIYGZQIYYHZSZ-UHFFFAOYSA-N	295.426	4.108	10	1	CICF	
Brc1ccc(C/N=N/c2ccccn2)cc1	169691654	AKEQKZBWFOUNCS-FOCLMDBBSA-N	276.137	4.128	10	1	CICF	
Fc1ccc(/N=N\C2=C3CCCCN3CCC2)cc1	40980420	PXJIQDLTNKHFRN-ZCXUNETKSA-N	259.328	4.401	10	1	CICF	
Cc1cccc(N=Nc2c(C)[nH]n(-c3ccccc3)c2=O)c1	299849366	LIJDRSPSHXYFCW-UHFFFAOYSA-N	292.342	4.198	10	1	CICF	
CCCN(CCC)[C@@H]1CCc2ccc3c(ccn3C)c2C1	27735006	FCCWIMNVDVVIPW-MRXNPFEDSA-N	284.447	4.158	10	1	CICF	
Oc1cccc(Oc2ccc(-c3ccc(O)c(O)c3)cc2)c1	95574640	RRSBPHJOUDGVIY-UHFFFAOYSA-N	294.306	4.263	10	1	CICF	
C[C@H](/N=N/c1ccc(Cl)c(C(=O)O)c1)c1ccc[nH]1	169688927	LLCDRFKRRWLHFV-ZQHZZJAZSA-N	277.711	4.211	10	1	CICF	
CN(C)c1ccc(/C=C/c2ccc3cc(N)ccc3n2)cc1	36382724	FPERSXXJCLONMW-FPYGCLRLSA-N	289.382	4.053	10	1	CICF	
CN(CCF)c1ccc(/C=C\c2nc3ccccc3[nH]2)cc1	73198896	URVVHNMMUUUGHW-FLIBITNWSA-N	295.361	4.139	10	1	CICF	
Cc1cccc(N=Nc2c[nH]nc2-c2ccco2)c1	253993192	LUEQARWVQDBAKP-UHFFFAOYSA-N	252.277	4.394	10	1	CICF	
Cn1c2ccccc2c(=Nc2ccc(N)cc2)c2ccccc21	514080970	JPSMMLRJRHYYHI-UHFFFAOYSA-N	299.377	4.146	10	1	CICF	
CN1CCC/C1=C\N=N\c1cccc(Br)c1	40405480	DAZPCHMQKXIKRP-HFCGUZMISA-N	280.169	4.100	10	1	CICF	
Cc1c(F)ccc2nc(CCCCCCN=[N+]=[N-])[nH]c12	587259165	AUFRZJUBBRKWNE-UHFFFAOYSA-N	275.331	4.424	10	1	CICF	
CN1c2c(F)cc(F)cc2[C@@H]2C=CC[C@@H]2[C@@H]1c1cccnc1	84668457	YAEPCDBQNNDLJN-KEYYUXOJSA-N	298.336	4.211	10	1	CICF