smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@@H]1CCCCN1Cc1cc(Cl)c2cccnc2c1O	21486902	JYYGLOIYBKYPCE-LLVKDONJSA-N	290.794	3.968	10	40	CHCB	
Nc1ccc(OCc2cccc(C(F)(F)F)c2)cc1	20525831	KSVWUYLDKMOEDI-UHFFFAOYSA-N	267.250	3.867	10	40	CHCB	
CC(C)CC1=C/C(=C\c2ccc(Br)o2)C(=O)O1	4808360	OPNNSKRDGKQQRA-RMKNXTFCSA-N	297.148	3.912	10	40	CHCB	
Nc1ccc(N2CCC(Cc3ccccc3)CC2)cc1	57334310	UPURCHIQBIHMMO-UHFFFAOYSA-N	266.388	3.728	10	40	CHCB	
O=C(O)c1cc(/N=N/c2ccc(F)cc2)ccc1O	70461939	GZQBTELRLSWHCY-FOCLMDBBSA-N	260.224	3.645	10	40	CHCB	
CCN1CCC[C@H]1c1ccc(-n2c(C)ccc2C)nc1	72216754	MXRHQRQTEOOCFX-INIZCTEOSA-N	269.392	3.646	10	40	CHCB	
CN(C)c1ccc(/N=N/c2ccc(C=O)cc2)cc1	5317940	CVURSMYMOJMTTI-WUKNDPDISA-N	253.305	3.981	10	40	CHCB	
Cc1cc(O)c(CN2CC[C@H]2c2ccccc2)cc1C	54493201	SDLZPWGAOUGSML-KRWDZBQOSA-N	267.372	3.956	10	40	CHCB	
O=[N+]([O-])c1ccc2c3c1[C@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@@H]21	5390781	PCLDVAXURCIUCS-SYQHCUMBSA-N	294.354	3.748	10	40	CHCB	
Cc1cc(C)c(O)c(C2=NN[C@@H](c3cccs3)C2)c1	4368352	LSYJAZYPGHTPAL-CYBMUJFWSA-N	272.373	3.509	10	40	CHCB	
Oc1ccccc1CNc1cccc2c1CCCC2	19906189	ZMVSPVOTAYQDIN-UHFFFAOYSA-N	253.345	3.883	10	40	CHCB	
O=C1c2ccc(Cl)cc2C(=O)c2cc(Cl)ccc21	4016626	HQUNBWGQFXPVES-UHFFFAOYSA-N	277.106	3.769	10	40	CHCB	
COc1cccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1	9668556	YWOISYDZMBBSKW-SFQUDFHCSA-N	292.338	3.501	10	40	CHCB	
CCCNCc1cc2c(cc1OC)N(C)C(C)(C)C[C@H]2C	260714683	DVGGJFPJFJRFKW-CYBMUJFWSA-N	290.451	3.917	10	40	CHCB	
Nc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1	86893	FSPSGXONYSJIKK-UHFFFAOYSA-N	261.712	3.566	10	40	CHCB	
COc1cccc(C(=O)Nc2cccc(N3CCCC3)c2)c1	382010	HEHZIZYECNKXIM-UHFFFAOYSA-N	296.370	3.548	10	40	CHCB	
Cc1ccc(C)c(/N=N/c2c(C)nc(N)nc2C)c1	100250655	PYXZRAISPHEZEF-VHEBQXMUSA-N	255.325	3.708	10	40	CHCB	
Oc1ccc(Cl)cc1C1=NN[C@@H](c2cccs2)C1	13121723	AHIZOMCHRPASHW-LLVKDONJSA-N	278.764	3.546	10	40	CHCB	
COc1ccccc1-c1nc(-c2ccc(O)c(O)c2)cs1	14180641	LNIAZTMIKMPLHE-UHFFFAOYSA-N	299.351	3.897	10	40	CHCB	
Cc1cc(/N=N/c2ccccc2)cc(C(=O)O)c1O	70461679	HNTFQHRRMTZFAF-FOCLMDBBSA-N	256.261	3.814	10	40	CHCB	
CCCCNCc1cc(C)n(-c2ccc(OC)cc2)c1C	72276786	UIKXZUWCYDRNDD-UHFFFAOYSA-N	286.419	3.992	10	40	CHCB	in-vitro
CN(C)c1ccc(/C=C/C=C2/OC(=O)c3ccccc32)cc1	1283173	VGFYISAQNUNPHZ-LTIZGNAXSA-N	291.350	3.977	10	40	CHCB	
Cc1cc(-n2c(C)cc3c2C[C@H](C)CC3=O)ccc1[N+](=O)[O-]	6792920	DCYKYFBUZXGQKJ-JTQLQIEISA-N	298.342	3.767	10	40	CHCB	
COc1ccccc1NCc1cc(Cl)ccc1O	19901973	RMNUGYYCUSTNQF-UHFFFAOYSA-N	263.724	3.666	10	40	CHCB	
Cc1ccc(C)n1-c1ccc([C@H]2CCCCN2C)cn1	72216777	LZGVVKLIFFSAAU-MRXNPFEDSA-N	269.392	3.646	10	40	CHCB	
CCN1C(=O)/C(=C/c2ccc(SC)cc2)SC1=S	3415618	ITIIYVOOEKPMRO-FLIBITNWSA-N	295.454	3.630	10	40	CHCB	
CN(Cc1c(O)ccc2ccncc12)CC1CCCC1	49516207	ORXVKIBRSDDITD-UHFFFAOYSA-N	270.376	3.562	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccncc1)N2	4639599	KRECIDINTYZSHC-JKIFEVAISA-N	292.338	3.606	10	40	CHCB	
Cc1ccc(C)c(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)c1	226242105	WVQFSRIRJHUUIG-UHFFFAOYSA-N	299.374	3.890	10	40	CHCB	
Cc1cc2c(n1-c1ccc(F)c(F)c1)C[C@@H](C)CC2=O	2512785	OEZWFNBHGZJFAK-SECBINFHSA-N	275.298	3.829	10	40	CHCB	
Oc1ccccc1CN1CCCC[C@H]1c1cccnc1	22023317	QKGCWXDVBXIISA-INIZCTEOSA-N	268.360	3.514	10	40	CHCB	
Nc1ccc(CC(=O)Nc2ccc3ccccc3c2)cc1	37014723	AWTBAMISDZYVNO-UHFFFAOYSA-N	276.339	3.603	10	40	CHCB	
CC(=O)N1CCCC[C@H]1c1ccc(-n2c(C)ccc2C)nc1	72216796	JXEOKMRKPVVWNF-KRWDZBQOSA-N	297.402	3.563	10	40	CHCB	
OCc1ccc(Cc2ccccc2)n1Cc1ccccc1	226027912	BDGIYFOITPJELT-UHFFFAOYSA-N	277.367	3.620	10	40	CHCB	
Cc1ccc(C2=NN[C@H](c3cc(Cl)ccc3O)C2)cc1	543101	BTOSROOMEFWDKE-HNNXBMFYSA-N	286.762	3.793	10	40	CHCB	
O=C1[C@H](/N=N\c2ccccc2)Sc2nc3ccccc3n21	104245812	KXHFBDPRZYXQAP-XAGMJWQQSA-N	294.339	3.892	10	40	CHCB	
Cc1cc(CO)c(C)n1-c1ccc(Cl)c(Cl)c1	479371	JNDDMCSFTUGPOG-UHFFFAOYSA-N	270.159	3.893	10	40	CHCB	
O=C(O)[C@@H]1Nc2c(Cl)ccc(Cl)c2[C@H]2C=CC[C@@H]21	35534072	QUGMMFYCLGONIK-OKTBNZSVSA-N	284.142	3.532	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C)s1	6034321	SSIDWVSHOCNRIW-GDNBJRDFSA-N	282.368	3.863	10	40	CHCB	
COc1ccccc1[C@@H]1CCNc2ccccc2N1	6733611	FRMSRQNSBOFNHL-ZDUSSCGKSA-N	254.333	3.664	10	40	CHCB	
CCCC[C@@H](CC)[C@H]1NCCc2cc(O)c(O)cc21	7262028	WZELGCZLVTZCTN-BDJLRTHQSA-N	263.381	3.501	10	40	CHCB	
[O-][N+](/C=C\c1ccccc1)=[N+]([O-])\C=C/c1ccccc1	104104290	IMCACXURBYAWBB-VKHQDECPSA-N	266.300	3.801	10	40	CHCB	
Cc1cc(N)ccc1/N=N\c1ccc([N+](=O)[O-])cc1	104260530	YVJFVECKROREIF-NXVVXOECSA-N	256.265	3.901	10	40	CHCB	
CCN1C(=O)/C(=C/c2ccc([C@@H]3C[C@H]3C)o2)SC1=S	11915296	QOCOSZAODXLWTF-IDRIWEEKSA-N	293.413	3.624	10	40	CHCB	
Cc1cc(/N=N/c2ccc(F)cc2)cc(C(=O)O)c1O	70461940	WJIPTNWJGKXDHF-WUKNDPDISA-N	274.251	3.953	10	40	CHCB	
Cc1ccc(C(=O)C(=O)c2ccccc2)c(Cl)c1	8369822	ZMVJMEVZRQRGLI-UHFFFAOYSA-N	258.704	3.714	10	40	CHCB	
Cc1noc(/C=C\c2ccc(N3CCCC3)cc2)c1[N+](=O)[O-]	4809730	OKJTUQMZPORLOR-TWGQIWQCSA-N	299.330	3.662	10	40	CHCB	
COc1cccc(CNc2cc(F)ccc2Cl)c1O	44836337	OORGQKVWXHZJEH-UHFFFAOYSA-N	281.714	3.805	10	40	CHCB	
Cc1ccc2nc(-c3ccc(N(C)C)cc3)[nH]c2c1	553312	DCBQWCSRVVGWAN-UHFFFAOYSA-N	251.333	3.604	10	40	CHCB	
Cc1cc(N2CCCC2)ccc1/C=C/c1cccc[n+]1C	4933011	HFQFSCRGLNCHBK-UHFFFAOYSA-N	279.407	3.590	10	40	CHCB	
Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(N)cc2)c1	19736248	WCGLXMTYPUEAQG-UHFFFAOYSA-N	298.386	3.718	10	40	CHCB	
COc1ccc(-n2c(C)cc(C(=O)C(F)(F)F)c2C)cc1	41496816	PWKQIQSZWGTUOZ-UHFFFAOYSA-N	297.276	3.848	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccccn1)N2	4140580	QTKRLZDSHXZXNP-AHIWAGSCSA-N	292.338	3.606	10	40	CHCB	
COc1ccc(N2COc3ccc(Cl)cc3C2)cc1	99872	AQUVUCVXDSBWGM-UHFFFAOYSA-N	275.735	3.705	10	40	CHCB	
CCc1ccccc1NC1=NC(=O)/C(=C/c2ccco2)S1	6570506	CPWZJKPIUQVCCK-UVTDQMKNSA-N	298.367	3.924	10	40	CHCB	
c1coc(CNCc2ccc(N3CCCCC3)cc2)c1	20083974	PJLILYQTWWULFI-UHFFFAOYSA-N	270.376	3.560	10	40	CHCB	
Oc1ccc(Cl)cc1CNCc1cc(F)cc(F)c1	40477043	UYVLUCNNMAKCSB-UHFFFAOYSA-N	283.705	3.614	10	40	CHCB	
C[C@@H](c1ccccc1O)N(C)C(=O)Nc1ccccc1F	12877740	GIHZHIDJPPFAMM-NSHDSACASA-N	288.322	3.756	10	40	CHCB	
Cc1cc(C(=O)Nc2cccnc2)c(C)n1-c1ccccc1	13161827	XQPIJCQNYRFZTM-UHFFFAOYSA-N	291.354	3.741	10	40	CHCB	
Cc1cc(/C=C/C(=O)O)c(C)n1-c1ccc(Cl)cc1	2643738	ZIMRAYYIFLTDOM-FPYGCLRLSA-N	275.735	3.845	10	40	CHCB	
CCN1c2ccc(C=O)cc2Oc2cc(C=O)ccc21	60201782	YCBSABJEIGYNHV-UHFFFAOYSA-N	267.284	3.575	10	40	CHCB	
CCN(CC)c1ccc(CNC(=O)OC(C)(C)C)cc1	82712988	UZCPMHQIUQVCBW-UHFFFAOYSA-N	278.396	3.558	10	40	CHCB	
Cc1cc2c(n1-c1ccc(F)cc1)C[C@@H](C)CC2=O	2561598	ZKQRRGKPRFNRBN-SNVBAGLBSA-N	257.308	3.690	10	40	CHCB	
CC1=NC(=O)[C@H](/N=N/c2ccccc2C)N1c1ccccc1	100554617	ADCMAEDYCWFJKR-ZBBYCGENSA-N	292.342	3.870	10	40	CHCB	
COc1ccccc1/C=C1/C=C(c2ccccc2)OC1=O	32115673	WNJYUWAQRCSUGW-PTNGSMBKSA-N	278.307	3.677	10	40	CHCB	
CCOc1cccc(CN[C@@H](C)c2ccccc2)c1O	19878309	XTCVGLGZCBBRJV-ZDUSSCGKSA-N	271.360	3.642	10	40	CHCB	
CN(C)c1cccc(NC(=O)c2ccccc2Cl)c1	784059	PESQMWWRUPVBJB-UHFFFAOYSA-N	274.751	3.658	10	40	CHCB	
COc1ccc2[nH]cc(/C=C3/C(=O)Nc4ccccc43)c2c1	6221	OEJQBEJOXJYPRT-OVCLIPMQSA-N	290.322	3.669	10	40	CHCB	
CC[C@@H](N=[N+]=[N-])C(=O)Nc1cc(Cl)ccc1C	2298167089	RKWHHMRXPRYYEK-SECBINFHSA-N	252.705	3.676	10	40	CHCB	
Nc1ccc(NC(=O)c2ccc(-c3ccccc3F)o2)cc1	227157415	BNDZIQAHJBIEFV-UHFFFAOYSA-N	296.301	3.920	10	40	CHCB	
CCCN1c2cc(F)c(CN)cc2[C@H](C)CC1(C)C	260725469	WPMKXIBZSHCACT-LLVKDONJSA-N	264.388	3.787	10	40	CHCB	
CN(C)[C@@H](/N=N/c1ccc([N+](=O)[O-])cc1)c1ccccc1	5003295	IDNRSMHFHWTCHY-XNSRXUQDSA-N	284.319	3.939	10	40	CHCB	
Nc1ccc(CC(=O)Nc2ccc(Cl)c(Cl)c2)cc1	19397920	SSGVNHLQUSLPRY-UHFFFAOYSA-N	295.169	3.757	10	40	CHCB	
CCO/C=C1/SC(=S)N(c2ccc(Cl)cc2)C1=O	8306392	SZTMNJDMIVYIMN-JXMROGBWSA-N	299.804	3.583	10	40	CHCB	
O=c1c(-c2ccc(Cl)cc2)coc2c(O)c(O)ccc12	26571939	OXYPFUPOFGTDMR-UHFFFAOYSA-N	288.686	3.525	10	40	CHCB	
O=[N+]([O-])c1ccc([C@@H]2CCNc3ccccc3N2)cc1	6732140	BCMPGVGSPVNQHE-ZDUSSCGKSA-N	269.304	3.564	10	40	CHCB	
CCOC(=O)c1ccc(/N=N/c2ccc(O)c(C=O)c2)cc1	70462711	IWGMOAQHILDXQJ-ISLYRVAYSA-N	298.298	3.797	10	40	CHCB	
CCOc1ccc(NCc2cccc(OCC)c2O)cc1	19902274	MKHAVOLXPUAINR-UHFFFAOYSA-N	287.359	3.802	10	40	CHCB	
COc1cccc(CNc2cccc(Cl)c2F)c1O	20472353	DDDSZEKDMJDHFT-UHFFFAOYSA-N	281.714	3.805	10	40	CHCB	
CNCc1cc2c(cc1F)N(C(C)C)C(C)(C)C=C2C	223798529	XBSWOJFWTBZZGG-UHFFFAOYSA-N	276.399	3.955	10	40	CHCB	
CCCN1c2cc(OC)c(CNC)cc2[C@H](C)CC1(C)C	260725231	TWDAAQHXFASWKA-CYBMUJFWSA-N	290.451	3.917	10	40	CHCB	
Cc1ccc(/N=N/c2c(N)nn(-c3ccccc3)c2N)cc1	16969599	LQUJINAWYUSZNG-FMQUCBEESA-N	292.346	3.761	10	40	CHCB	
Cc1ccc(C2=C/C(=C\c3ccc(O)cc3)C(=O)O2)cc1C	409054034	QFGWPZWUZDGEGO-MHWRWJLKSA-N	292.334	3.990	10	40	CHCB	
Cc1cc(C)c(O)c(CN2CCc3ccccc3C2)c1	89568884	YJQYGCCKUBWIOH-UHFFFAOYSA-N	267.372	3.567	10	40	CHCB	
CC1=C/C(=C\c2ccc(-c3ccccc3)o2)C(=O)O1	4712219	UTBAPEGZSLIAJG-JLHYYAGUSA-N	252.269	3.791	10	40	CHCB	
CC1(C)C(=O)N(c2ccccc2)[C@H]1c1ccccc1O	108819	PUCXBUHSSXLPTC-HNNXBMFYSA-N	267.328	3.506	10	40	CHCB	
CC(=O)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1	1670320	GSSMALZUESOXDQ-UHFFFAOYSA-N	296.414	3.540	10	40	CHCB	
Cc1cc2c(n1-c1ccccc1)CC(C)(C)CC2=O	4228183	DGMKAUAWYOJTDJ-UHFFFAOYSA-N	253.345	3.941	10	40	CHCB	
Brc1ccc(/N=N/N2CCCCC2)cc1	1651066	IXEQSZLSGIDWGB-BUHFOSPRSA-N	268.158	3.934	10	40	CHCB	
COc1cc2c(cc1CNC(C)C)[C@@H](C)CC(C)(C)N2C	223790394	SWUHMQVUGGQHCX-ZDUSSCGKSA-N	290.451	3.915	10	40	CHCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1cccnc1)[C@H]1CC=C[C@@H]21	20750811	ONRXHCRKLSTGBW-DVOMOZLQSA-N	293.326	3.816	10	40	CHCB	
CCCCNCc1cc(C)n(-c2cccc(OC)c2)c1C	223674308	JBAPECSDWUPERP-UHFFFAOYSA-N	286.419	3.992	10	40	CHCB	
COc1ccc([C@H](N)c2c(O)ccc3ccccc23)cc1	1669807	KYFAUUIORMILDM-SFHVURJKSA-N	279.339	3.602	10	40	CHCB	
Cc1cc([C@@H]2CCCCCN2Cc2ccccc2O)no1	19119440	KLEQCALIFNUJAN-INIZCTEOSA-N	286.375	3.806	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(C)c1	96723	OOSULKAVFWFYGH-SFQUDFHCSA-N	276.339	3.801	10	40	CHCB	
CN(C)c1ccc(-c2nc(Br)cs2)cc1	86292002	GZKYURYAOIMNNX-UHFFFAOYSA-N	283.194	3.639	10	40	CHCB	
CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2[C@H](C)C(=O)O	260722713	RWGNQEMECDRHFX-NWDGAFQWSA-N	291.391	3.651	10	40	CHCB	
COc1cc(OC)c(NCc2ccccc2O)cc1Cl	19910862	XHFZEBPWGTVHLM-UHFFFAOYSA-N	293.750	3.675	10	40	CHCB	
CCN1C(=O)/C(=C/c2cc(C)[nH]c2C)c2ccccc21	409199702	QDKJVXCGXIKVAC-XNTDXEJSSA-N	266.344	3.539	10	40	CHCB	
Cc1ccc(C)n1-c1ncccc1[C@@H]1CCCCN1C	72216836	BKONVGXAINHJHW-INIZCTEOSA-N	269.392	3.646	10	40	CHCB	
C[C@H](NC(=O)C1CC1)c1ccc(N2CCC[C@@H](C)C2)cc1	225384834	WQMZAECAPOWBJE-KGLIPLIRSA-N	286.419	3.510	10	40	CHCB	
Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1cccc(F)c1	41460564	LODXFNBDMVSGBY-UHFFFAOYSA-N	285.240	3.978	10	40	CHCB	
CCC[C@H]1Nc2ccc(C(=O)O)cc2[C@H]2C=CC[C@H]21	975000	XFIGYHUNCNSWNJ-OUCADQQQSA-N	257.333	3.639	10	40	CHCB	
O=C1OC(c2cccs2)=C/C1=C/c1ccccc1	21006032	SGJKWFZCVLALHJ-XFXZXTDPSA-N	254.310	3.729	10	40	CHCB	
CC[C@@H](C)N1C(=O)/C(=C\c2ccc(C)o2)SC1=S	27020642	MZHQPTHFHJQFCM-XAPLUZPNSA-N	281.402	3.588	10	40	CHCB	
COc1cccc(N=[N+]([O-])c2cccc(OC)c2)c1	250436788	DSTKJVWYCRSUJG-UHFFFAOYSA-N	258.277	3.630	10	40	CHCB	
COc1ccccc1/N=N/c1cc(C)c(O)c(C(=O)O)c1	70461949	YSVITNBZQMLASS-WUKNDPDISA-N	286.287	3.823	10	40	CHCB	
Cc1cc(CNCC(C)C)c(C)n1-c1ccccc1	36923343	UFRFYQZXZDYZLR-UHFFFAOYSA-N	256.393	3.840	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccn1)N2	1418688	QTKRLZDSHXZXNP-DCGLDWPTSA-N	292.338	3.606	10	40	CHCB	
Nc1ccc(Cc2nc(-c3ccccc3Cl)no2)cc1	19772009	VQDORHHHTYCSEL-UHFFFAOYSA-N	285.734	3.563	10	40	CHCB	
CCCCc1ccc(-n2c(C)cc(CO)c2C)cc1	8701634	XVSUZNQAENTWGZ-UHFFFAOYSA-N	257.377	3.929	10	40	CHCB	
Nc1ccc(NC(=O)c2cccc3ccccc23)cc1	19272096	TZEFGVHMLOVVFT-UHFFFAOYSA-N	262.312	3.674	10	40	CHCB	
Cc1ccc(C)n1-c1ccsc1C(=O)NC1CCCC1	48608658	WQJWPOJQGDAPEA-UHFFFAOYSA-N	288.416	3.828	10	40	CHCB	
Cc1ccc(C2=C/C(=C\c3ccc(O)cc3)C(=O)O2)cc1	6211690	VJMAXSDUXBYUSN-XNTDXEJSSA-N	278.307	3.682	10	40	CHCB	
COc1cccc(-n2c(C)cc(C(=O)C(F)(F)F)c2C)c1	41496813	GOQJFHZQLRQBLR-UHFFFAOYSA-N	297.276	3.848	10	40	CHCB	
Oc1ccc(-c2csc(-c3ccccc3)n2)cc1O	456134	AGJQGDJGTQPQML-UHFFFAOYSA-N	269.325	3.888	10	40	CHCB	
O=C1c2ccccc2C(=O)[C@@H]2CC3=C(CC=CC3)C[C@H]12	100356839	ZFQFUGSILVTWHZ-IYBDPMFKSA-N	264.324	3.738	10	40	CHCB	
CNCc1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C	223674755	MHJGYMYCWYGMRQ-UHFFFAOYSA-N	282.309	3.832	10	40	CHCB	
Nc1nn(-c2ccccc2)c(N)c1/N=N/c1ccccc1F	101749012	WERYBLQJNJVGPJ-FMQUCBEESA-N	296.309	3.591	10	40	CHCB	
CCN1c2ccccc2Oc2ccc(C(=O)O)cc21	26460931	IEMGHJVDSUDWFQ-UHFFFAOYSA-N	255.273	3.649	10	40	CHCB	
Cc1cccc(NC(=O)N(C)[C@H](C)c2ccccc2O)c1	32779506	GTPRQZQBWOFVPC-CYBMUJFWSA-N	284.359	3.926	10	40	CHCB	
CCCNCc1cc(C)n(-c2ccccc2F)c1C	223669145	OHGBGNMNQXESCK-UHFFFAOYSA-N	260.356	3.733	10	40	CHCB	
C[C@H](Sc1nccs1)C(=O)c1cc(F)ccc1F	69569476	FFKVQFPULLVADZ-ZETCQYMHSA-N	285.340	3.785	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2	4140587	MJQOADCEHBWLGT-ZQIUZPCESA-N	292.338	3.606	10	40	CHCB	
COc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)cc1	15016661	XJDDNBQXWPCSCW-PTNGSMBKSA-N	295.363	3.756	10	40	CHCB	
COc1ccc(-c2cc3n(c2)CCn2c(C)ccc2-3)cc1	354278	PDLQSHXLLFBGAS-UHFFFAOYSA-N	278.355	3.954	10	40	CHCB	
Cc1ccc(C[C@H]2CC(=O)c3ccccc3C2=O)cc1	5125289	XDLAKSOEHAIIMG-AWEZNQCLSA-N	264.324	3.623	10	40	CHCB	
COc1cccc(/N=N/c2c(-c3ccccc3)[nH][nH]c2=O)c1	103795282	LQRGKLDKPBGOAX-HTXNQAPBSA-N	294.314	3.794	10	40	CHCB	
C[C@H]1N(C)c2ccc(/C=C/c3cc[n+](C)cc3)cc2C1(C)C	3164951	LSOCNSWJCHVQEP-OAHLLOKOSA-N	293.434	3.797	10	40	CHCB	
CCn1c(-c2ccc(C)cc2)cnc1SCOC	32724356	SIUUYTRMZKNOMP-UHFFFAOYSA-N	262.378	3.574	10	40	CHCB	
CSC1=NC(=O)/C(=C/c2ccc(SC)cc2)S1	6850332	NLRZYSMXEAITEV-YFHOEESVSA-N	281.427	3.742	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccsc1	408901433	FEFWUSLBILINTF-NTEUORMPSA-N	268.341	3.554	10	40	CHCB	
Nc1ccc(NC(=O)Cc2cccc3ccccc23)cc1	19392994	UQWFJLLOSGAJRF-UHFFFAOYSA-N	276.339	3.603	10	40	CHCB	
c1ccc(/N=N/c2ccc(C3=NCCO3)cc2)cc1	18164996	KNELIOTUPCHJCS-ISLYRVAYSA-N	251.289	3.879	10	40	CHCB	
CCCNCc1cc(C)n(-c2ccc(F)cc2)c1C	223669727	GEDMUUQONGSIET-UHFFFAOYSA-N	260.356	3.733	10	40	CHCB	
O=C1OC(c2ccccc2)=C/C1=C/c1ccc(F)cc1	66519	VILQAXHKTGYIHG-UVTDQMKNSA-N	266.271	3.807	10	40	CHCB	
Cc1ccc(NC2=NC(=O)/C(=C\c3ccco3)S2)cc1	5137829	RMTRZFKBZZCZDN-UKTHLTGXSA-N	284.340	3.670	10	40	CHCB	aggregator
CCCn1c(CCC(=O)O)ccc1-c1cccs1	559560	NAKMGQAMBKUJMC-UHFFFAOYSA-N	263.362	3.644	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccc(C)cc1	3898346	AFCMLBVRRNYKNQ-ATVHPVEESA-N	291.354	3.714	10	40	CHCB	
O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccccn1	12942977	XXKKFKBURKWJNQ-FMIVXFBMSA-N	283.714	3.716	10	40	CHCB	
Oc1ccc(Cl)cc1CN[C@@H]1CCc2ccccc21	20129861	XUKFJKXITKLTIX-OAHLLOKOSA-N	273.763	3.823	10	40	CHCB	
c1ccc(Oc2ccc(/N=N/N3CCOCC3)cc2)cc1	4725849	NFGNSXKUHXBPSP-ISLYRVAYSA-N	283.331	3.810	10	40	CHCB	
O=C1N=C(c2ccccc2)S/C1=C\c1ccccc1F	235108	NEOOBHLNVDMAHE-UVTDQMKNSA-N	283.327	3.887	10	40	CHCB	
CCOc1ccccc1CNCc1ccc(N(C)C)c(C)c1	72289941	FSQUMLYQGHSYBY-UHFFFAOYSA-N	298.430	3.750	10	40	CHCB	
CC(C)c1ccccc1OCCOc1ccc(N)cc1	8703289	IZIMQJOOXVTCKU-UHFFFAOYSA-N	271.360	3.850	10	40	CHCB	
Cc1ccc(C)c(-n2c(C)cc(/C=C/C(=O)O)c2C)c1	21951297	AAZKSZULFYEJRC-BQYQJAHWSA-N	269.344	3.809	10	40	CHCB	
CCCCN(C)/N=N\c1ccc(CCC(=O)OCC)cc1	104047507	HLPFYIUMBRMITH-ZCXUNETKSA-N	291.395	3.913	10	40	CHCB	
COc1ccc2c(c1Br)CCCC2=S	228959913	BIXKHMLMPAYJGK-UHFFFAOYSA-N	271.179	3.512	10	40	CHCB	
Oc1ccc(Cl)cc1[C@H]1CC(c2cccs2)=NN1	20390559	CKBGFGXPZGWMPO-SNVBAGLBSA-N	278.764	3.546	10	40	CHCB	
CN(C)[C@H](/N=N/c1ccc([N+](=O)[O-])cc1)c1ccccc1	13304763	IDNRSMHFHWTCHY-MWWIPNPYSA-N	284.319	3.939	10	40	CHCB	
COc1cc(/N=N\c2ccccc2)c(OC)cc1N	18140545	WAMNCBOYTXKHGN-MSUUIHNZSA-N	257.293	3.701	10	40	CHCB	
Cc1cc(CO)c(C)n1-c1ccccc1C(F)(F)F	223714086	ASSGZAPRVFKMOS-UHFFFAOYSA-N	269.266	3.605	10	40	CHCB	
N[C@@H](c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12	32098966	RCKKLKGXKJZYJL-KRWDZBQOSA-N	294.310	3.502	10	40	CHCB	
CC(=O)Oc1cccc(N=Nc2cccc(OC(C)=O)c2)c1	245239311	HNXFZJCGUXDPLT-UHFFFAOYSA-N	298.298	3.953	10	40	CHCB	
[N-]=[N+]=N[C@H](c1ccccc1)[S@](=O)c1ccccc1	5217868	GUVIXLWWSZKIRN-UGSOOPFHSA-N	257.318	3.803	10	40	CHCB	
CC(C)COc1ccccc1/C=C1\SC(S)=NC1=O	6387995	ARDDFMTZKQMGBZ-GHXNOFRVSA-N	293.413	3.622	10	40	CHCB	in-vitro
CC(=O)N1CCCC[C@H]1c1cccnc1-n1c(C)ccc1C	72216856	WDUHUASHZQNGNX-KRWDZBQOSA-N	297.402	3.563	10	40	CHCB	
Cc1ccc(N/N=N/Cc2ccc([N+](=O)[O-])cc2)cc1	2527945	ZATZIBWEALYTHN-UHFFFAOYSA-N	270.292	3.883	10	40	CHCB	
COc1ccccc1/C=C1/C(=O)N(c2ccccc2)N=C1C	96732	VVUUOSZAOBPVTG-FOWTUZBSSA-N	292.338	3.501	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccccn2)cc1	25056835	LEPOSMVZTFTTKE-UHFFFAOYSA-N	291.354	3.741	10	40	CHCB	
OCc1ccc(Cc2ccccc2)n1Cc1ccc(F)cc1	226027992	HIMRBGRETYNHPP-UHFFFAOYSA-N	295.357	3.759	10	40	CHCB	
CCN(CC)c1ccc(CNc2cccc(C(=O)O)c2)cc1	76273276	LDZSRWLPVGPXAK-UHFFFAOYSA-N	298.386	3.843	10	40	CHCB	
Nc1ccc(Nc2nc(-c3ccncc3)cs2)cc1	88451	MAAYRRBVBYDTRT-UHFFFAOYSA-N	268.345	3.531	10	40	CHCB	in-vitro
COc1cc(/N=N/c2ccc(C)cc2C)cc(CO)c1O	70461656	IFYUNDLEARDANF-ISLYRVAYSA-N	286.331	3.925	10	40	CHCB	
CCN1C(=O)/C(=C\c2ccc([C@@H]3C[C@@H]3C)o2)SC1=S	97472335	QOCOSZAODXLWTF-LACRVNTGSA-N	293.413	3.624	10	40	CHCB	
COc1ccc(NCc2cc(Cl)ccc2O)c(OC)c1	19903438	DRFHHGZNRZRNJO-UHFFFAOYSA-N	293.750	3.675	10	40	CHCB	
Cc1ccccc1NCc1ccc(N(C)C)c([N+](=O)[O-])c1	226242055	OOUDOUIKUIQOLF-UHFFFAOYSA-N	285.347	3.581	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccc(Cl)cc2C)c1C	223701820	UFWSYXNDJLOATF-UHFFFAOYSA-N	277.751	3.843	10	40	CHCB	
CC(C)CCOc1ccc(C(=O)Nc2ccc(N)cc2)cc1	19736657	KKENVBOTWFSDDV-UHFFFAOYSA-N	298.386	3.946	10	40	CHCB	
Oc1cccc(Cl)c1CN[C@@H]1CCOc2ccccc21	83551456	WCRKEJVMLXTAMK-CQSZACIVSA-N	289.762	3.659	10	40	CHCB	
CCOC(=O)c1sc2nc3c(C)cccc3cc2c1N	421683	PHMLBKHBXWUKKC-UHFFFAOYSA-N	286.356	3.517	10	40	CHCB	
Nc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1	19406336	QEXWYOQRSGNLDI-UHFFFAOYSA-N	280.249	3.540	10	40	CHCB	
CCCc1ccc(C=O)n1Cc1ccc(Cl)cc1	226026219	QVNSBJLRLAZVOO-UHFFFAOYSA-N	261.752	3.955	10	40	CHCB	
CCN1C(=Cc2cccc[n+]2C)C=Cc2ccc(C)cc21	188657	CJLNDIKUBMRLQO-UHFFFAOYSA-N	277.391	3.714	10	40	CHCB	
CCc1ccc(NC2=NC(=O)/C(=C/c3ccco3)S2)cc1	6570425	ADRPXXZHAZBBIN-UVTDQMKNSA-N	298.367	3.924	10	40	CHCB	
CCOC(=O)[C@H](/N=N\c1ccccc1)C(=O)c1ccccc1	100331466	DLECBBNFHIPMHB-RAJOGRCSSA-N	296.326	3.585	10	40	CHCB	
Cc1ccc(-n2c(C)cc(/C=C/[N+](=O)[O-])c2C)cc1	408776322	YPVWGONUKQTQEV-CMDGGOBGSA-N	256.305	3.650	10	40	CHCB	
COc1cc(Cl)c(N2CCCC[C@@H]2C)c([N+](=O)[O-])c1	45886309	YPHMPLZIIZAYIW-VIFPVBQESA-N	284.743	3.636	10	40	CHCB	
COc1ccccc1-c1ccc(/C=C2/C=C(C)OC2=O)o1	506697	PWZJTGPYFXAKIY-BENRWUELSA-N	282.295	3.799	10	40	CHCB	
Oc1ccc(-c2csc(Cc3ccccc3)n2)cc1O	14186476	NKDVYRMNCLWBSK-UHFFFAOYSA-N	283.352	3.812	10	40	CHCB	
Cc1ccc(C(=O)C(=O)c2ccc(F)cc2)c(Cl)c1	409196615	QIDVTSPFGAECRB-UHFFFAOYSA-N	276.694	3.853	10	40	CHCB	
CCCN1c2cc(F)c(CNC)cc2C(C)=CC1(C)C	223798444	SWUALHJJYSPOJF-UHFFFAOYSA-N	276.399	3.957	10	40	CHCB	
[N-]=[N+]=NCCN(Cc1ccccc1)Cc1ccccc1	4748484	WABNGGAPHNQGKD-UHFFFAOYSA-N	266.348	3.999	10	40	CHCB	
C[N+](C)([O-])c1ccc(/N=[N+](/[O-])c2ccccc2)cc1	102314523	AMRKNSZEYUZQBC-FOCLMDBBSA-N	257.293	3.677	10	40	CHCB	
CNCc1cc2c(cc1OC)N(C(C)C)C(C)(C)C[C@H]2C	260722366	OBGPISXSEMVLSE-CYBMUJFWSA-N	290.451	3.915	10	40	CHCB	
CCOc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1	4683278	APOLXKZIQQVCGK-WUKNDPDISA-N	286.287	3.905	10	40	CHCB	
CC(C)(C)c1ccc(C(=O)c2ccsc2N)cc1	415534	KMJJMAOAYDURML-UHFFFAOYSA-N	259.374	3.859	10	40	CHCB	
Oc1c(CN2CCCCC2)cc(Cl)c2cccnc12	19345335	IEKUNQQLSAJNIG-UHFFFAOYSA-N	276.767	3.580	10	40	CHCB	
CCOc1cccc(CNc2ccc(F)cc2)c1O	19942160	NJEWOEMZEOVEGJ-UHFFFAOYSA-N	261.296	3.542	10	40	CHCB	
C[C@@H](Sc1nccs1)C(=O)c1cc(F)ccc1F	69569477	FFKVQFPULLVADZ-SSDOTTSWSA-N	285.340	3.785	10	40	CHCB	
O=C1OC(c2ccc(F)cc2)=C/C1=C\c1cccc(O)c1	13895621	LMRKBDUYPGFTCX-MDWZMJQESA-N	282.270	3.513	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(C(=O)N2CCCCC2)cc1	4109185	GVYFAAXOGUTSGL-UHFFFAOYSA-N	282.387	3.720	10	40	CHCB	
Nc1ccc(Cc2noc(-c3ccccc3Cl)n2)cc1	217693224	FFJRBIHLQAWTSA-UHFFFAOYSA-N	285.734	3.563	10	40	CHCB	
O=CNc1c(F)cc(/N=N/c2ccccc2)cc1F	17720879	ZCYJEXYNADEQEM-ISLYRVAYSA-N	261.231	3.949	10	40	CHCB	
Nc1ccc(Oc2cccc(Br)c2)cc1	11804887	HDEVQGBOHMXYPO-UHFFFAOYSA-N	264.122	3.824	10	40	CHCB	
Nc1ccc(CC(=O)Sc2ccc(Cl)cc2)cc1	225396251	MMVBBHMPEPNSPO-UHFFFAOYSA-N	277.776	3.784	10	40	CHCB	
Cc1nccc(-c2ccc(-n3c(C)ccc3C)cc2)n1	1386322	YKYCTAPCJHJHKJ-UHFFFAOYSA-N	263.344	3.860	10	40	CHCB	
CCNCc1cc(C)n(-c2cccc(C)c2C)c1C	223666179	UBKMQPYMQSQJIK-UHFFFAOYSA-N	256.393	3.820	10	40	CHCB	
CC(C)NCc1ccc2c(c1)[C@H](C)CC(C)(C)N2C	223788543	AQLXSVIKWMYXRQ-CYBMUJFWSA-N	260.425	3.907	10	40	CHCB	
Cc1cc(C)c2c(N)c(C(=O)Oc3ccccc3)sc2n1	50669511	PRXYDKSIQLOLEV-UHFFFAOYSA-N	298.367	3.715	10	40	CHCB	
CC[C@H](NCc1cccc(OC)c1)c1ccccc1O	37680201	ZYWJHJNPNYKDPV-INIZCTEOSA-N	271.360	3.642	10	40	CHCB	
Cc1ccc(/N=N/c2c(N)nn3cc4c(nc23)CCC4)cc1	16958957	HWRXVFUDIWHIMJ-FMQUCBEESA-N	292.346	3.524	10	40	CHCB	
c1csc(CCNCc2ccc(N3CCCC3)cc2)c1	37211823	DYEAZXSNFMYRRP-UHFFFAOYSA-N	286.444	3.681	10	40	CHCB	
CCOc1cccc(CNc2cc(F)ccc2F)c1O	19907828	KGFBSVFRZXQCEL-UHFFFAOYSA-N	279.286	3.681	10	40	CHCB	
O=C1N=C(c2ccccc2)S/C1=C/c1cccs1	33717861	NWASVBKZJPXEAH-FMIVXFBMSA-N	271.366	3.809	10	40	CHCB	
Nc1nn(-c2ccccc2)c(N)c1/N=N/c1cccc(F)c1	100737959	CEIBCSUDTMIZAD-FMQUCBEESA-N	296.309	3.591	10	40	CHCB	
O/N=N/c1ccc(Sc2ccc(/N=N/O)cn2)nc1	12951807	NGUGEFCHKYLUKF-UHFFFAOYSA-N	276.281	3.574	10	40	CHCB	
Cc1ccc(C)n1-c1ccccc1S[C@H](C)C(=O)O	8701915	JQEGOLLLRGKRIF-GFCCVEGCSA-N	275.373	3.659	10	40	CHCB	
CCN1c2cc(F)c(CNC)cc2[C@H](C)CC1(C)C	260722312	NNYZIOWLYBVFRX-LLVKDONJSA-N	264.388	3.657	10	40	CHCB	
Cc1ccc(/C=C2/SC(c3ccccc3)=NC2=O)o1	248178	IEGPMGKUBPRGNY-UKTHLTGXSA-N	269.325	3.649	10	40	CHCB	
[O-][N+](/C=C\c1ccccc1)=[N+]([O-])/C=C/c1ccccc1	8637839	IMCACXURBYAWBB-NDZZIXEMSA-N	266.300	3.801	10	40	CHCB	
CNCc1cc(C)n(-c2cccc(Cl)c2C)c1C	223671871	SPBBYUNURNRMLE-UHFFFAOYSA-N	262.784	3.775	10	40	CHCB	
CCCCNCc1cc(C)n(-c2ccccc2)c1C	37329023	QBXBTQKLIAKWHN-UHFFFAOYSA-N	256.393	3.984	10	40	CHCB	
[N-]=[N+]=C1N=Nc2nnc(-c3ccccc3)c(-c3ccccc3)c21	6618451	FFHUPDSETAOYIK-UHFFFAOYSA-N	298.309	3.884	10	40	CHCB	
CCCNCc1cc2c(cc1F)N(C)C(C)(C)C=C2C	223802458	GNGJDNKERSSLQK-UHFFFAOYSA-N	276.399	3.957	10	40	CHCB	
O=C1Nc2ccccc2/C1=C/c1ccc(N2CCCC2)cc1	574986	GPIVAXYAJQADBC-LGMDPLHJSA-N	290.366	3.780	10	40	CHCB	
CC1=C/C(=C/c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)O1	81530	LUKVSXZCBRWKID-XFXZXTDPSA-N	297.266	3.699	10	40	CHCB	
CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2[C@@H](C)C(=O)O	223829361	RWGNQEMECDRHFX-RYUDHWBXSA-N	291.391	3.651	10	40	CHCB	
COc1ccc(C2=C/C(=C/c3ccc(C)o3)C(=O)O2)cc1	200064	WQKIHWRCLVCSCS-LCYFTJDESA-N	282.295	3.578	10	40	CHCB	
Cc1cc([C@@H]2CCCCCN2Cc2ccccc2O)on1	19120315	QDKBIECLUJNWON-HNNXBMFYSA-N	286.375	3.806	10	40	CHCB	
Oc1ccc(F)cc1C1=NN[C@@H](c2ccc(Cl)cc2)C1	502293	DKNYGBZIPJELHT-CYBMUJFWSA-N	290.725	3.623	10	40	CHCB	biogenic
O=[N+]([O-])c1cccc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@@H]21	20750813	ONRXHCRKLSTGBW-XJKCOSOUSA-N	293.326	3.816	10	40	CHCB	
CCCCN1C(=O)/C(=C/[C@@H]2CC=CCC2)SC1=S	2672547	KHOONXFSHGEXMF-JPQYHBGPSA-N	281.446	3.887	10	40	CHCB	
COc1cccc(/N=[N+](\[O-])c2cccc(OC)c2)c1	39194535	DSTKJVWYCRSUJG-NXVVXOECSA-N	258.277	3.630	10	40	CHCB	
Cc1ccc(C2=NN[C@@](C)(c3ccccc3O)S2)cc1	5745640	VUTYCCNLPWRDIN-MRXNPFEDSA-N	284.384	3.572	10	40	CHCB	
CC(=O)NCCOc1ccc(/N=N/c2ccccc2)cc1	40544936	FDBDHNLFWDFKDT-VHEBQXMUSA-N	283.331	3.617	10	40	CHCB	
Cc1cc(C)n2nc(N)c(/N=N/c3ccccc3C)c2n1	3848950	MQSUOBVSEQMDNE-VHEBQXMUSA-N	280.335	3.652	10	40	CHCB	
Cc1ccc(/N=N/C2C(=O)c3ccccc3C2=O)cc1	100054508	OXPPCXNVGJDWEW-ISLYRVAYSA-N	264.284	3.527	10	40	CHCB	
O=C(O)/C=C/C(=O)Nc1ccc(/N=N/c2ccccc2)cc1	4016838	SUHCFASZEVEUDG-ZSTJXTSSSA-N	295.298	3.681	10	40	CHCB	
Cc1cc(N)ccc1/N=N/c1ccc(C(=O)N(C)C)cc1	18128057	GRBRBIXDYJQACP-VHEBQXMUSA-N	282.347	3.694	10	40	CHCB	
CCc1cccc2c1ncc1c(O)c(C(=O)OC)sc12	64874805	NQTAWXHDYYPKJZ-UHFFFAOYSA-N	287.340	3.504	10	40	CHCB	
Cc1cccc(/N=N/c2c(N)nn3c(C)cc(C)nc23)c1	5795888	GILPZGIYNMBUND-VHEBQXMUSA-N	280.335	3.652	10	40	CHCB	
COc1ccc(C2=C/C(=C\c3ccc(C)o3)C(=O)O2)cc1	200062	WQKIHWRCLVCSCS-UKTHLTGXSA-N	282.295	3.578	10	40	CHCB	
COc1cccc(/C=C2\C=C(c3ccc(F)cc3)OC2=O)c1	13894542	QYMGJWGNTBPJDR-NTEUORMPSA-N	296.297	3.816	10	40	CHCB	
CN(/N=N\c1ccccc1C(=O)O)C1CCCCC1	17003197	FPKJRBVFBANSRV-NXVVXOECSA-N	261.325	3.648	10	40	CHCB	
CC1=CC(C)(C)N(C)c2cc(F)c(CNC(C)C)cc21	223822525	PWZLWHIRLJZIGJ-UHFFFAOYSA-N	276.399	3.955	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccccc1C	83329994	BFDJDPNQJQQGDI-SFQUDFHCSA-N	276.339	3.801	10	40	CHCB	
CC1=NN(c2cccc(F)c2)C(=O)/C1=C/c1cccs1	100025896	RVVZLBRFCZFQNY-NTEUORMPSA-N	286.331	3.693	10	40	CHCB	
Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O	4060064	KKPUXQRFWHNBLA-UHFFFAOYSA-N	272.307	3.663	10	40	CHCB	
CN(C)c1ccc(CNCCC2=CCCCC2)cc1	13718338	NGJFTPIZDYXRJX-UHFFFAOYSA-N	258.409	3.733	10	40	CHCB	
CCNCc1cc2c(cc1C)N(C)C(C)(C)C[C@@H]2C	223784749	XBWDPTMINSWEID-ZDUSSCGKSA-N	260.425	3.827	10	40	CHCB	
O=C1OC(c2ccc(Cl)cc2)=C/C1=C/c1ccccn1	13213576	XXKKFKBURKWJNQ-XFXZXTDPSA-N	283.714	3.716	10	40	CHCB	
Cc1[nH]c2ccccc2c1/C=C/c1cccc(C)[n+]1C	9302639	SLUKDXBZQNFQPW-UHFFFAOYSA-O	263.364	3.780	10	40	CHCB	
CCCCc1ccc(C=O)n1Cc1ccc(F)cc1	226027025	XAOIHSLAOLXTHO-UHFFFAOYSA-N	259.324	3.831	10	40	CHCB	
Cc1ccc(-n2c(C)cc(C[N+](C)(C)C)c2C)cc1	4147117	QQKLDHCXLACSFY-UHFFFAOYSA-N	257.401	3.609	10	40	CHCB	in-vitro
CN1C(=O)/C(=C\c2cn(C)c3ccccc23)c2ccccc21	12664629	ZZBHNNCWLWZHSS-WJDWOHSUSA-N	288.350	3.695	10	40	CHCB	biogenic
N[C@H](c1ccc([N+](=O)[O-])cc1)c1c(O)ccc2ccccc12	32098967	RCKKLKGXKJZYJL-QGZVFWFLSA-N	294.310	3.502	10	40	CHCB	
CCOc1cccc(CN[C@@H](C)c2ccc(F)cc2)c1O	20095523	FCCJHGQHMFGVEV-LBPRGKRZSA-N	289.350	3.781	10	40	CHCB	
Cc1cc(-c2csc(N)n2)c(C)n1-c1cccc(F)c1	7763052	SFJHDIDHQRXXCG-UHFFFAOYSA-N	287.363	3.939	10	40	CHCB	
Cc1ccc(C)n1-c1ccc([C@@H]2CCCCN2C)cn1	72216776	LZGVVKLIFFSAAU-INIZCTEOSA-N	269.392	3.646	10	40	CHCB	
Fc1ccc2c(c1)CC[C@H]2NCc1ccc2c(c1)CCO2	65521398	PFEAPDHFROIQIX-QGZVFWFLSA-N	283.346	3.538	10	40	CHCB	
CSc1ncc(-c2ccc(Br)cc2)n1C	44085239	LTSOGIDJASDUQO-UHFFFAOYSA-N	283.194	3.572	10	40	CHCB	
Cc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1C	226242124	DVLGKWJEXAFKAJ-UHFFFAOYSA-N	299.374	3.890	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1cccc2ccccc12	1610571	CKCQDAXSKFNASS-UHFFFAOYSA-N	265.312	3.946	10	40	CHCB	
CCN1C(=O)/C(=C\c2ccc(N(C)C)cc2)c2ccccc21	96234500	QLTDLRHYTSYYPK-LGMDPLHJSA-N	292.382	3.660	10	40	CHCB	
O=C(Cc1cccs1)/N=N/c1c(O)[nH]c2ccccc12	95545634	LPBAQRWWZPYXBP-WUKNDPDISA-N	285.328	3.788	10	40	CHCB	
Cc1c(C2=CC=CCC2=S)c(=O)oc2ccc(O)cc12	71404997	FWFODVDFPNIKKM-UHFFFAOYSA-N	284.336	3.520	10	40	CHCB	
CNCc1cc(C)n(-c2ccc(C)c(Cl)c2)c1C	223673521	YZLKKUQAMPBXQO-UHFFFAOYSA-N	262.784	3.775	10	40	CHCB	
Cc1cc(C)cc(C(=O)C(=O)c2cc(C)cc(C)c2)c1	1710983	NIFPMZQJIMISDT-UHFFFAOYSA-N	266.340	3.986	10	40	CHCB	
O=C1c2ccccc2C(=O)c2c1oc1cc(O)c(Cl)cc21	1629392	MELMDXKYKAAXAZ-UHFFFAOYSA-N	298.681	3.567	10	40	CHCB	
COc1ccc([C@@H](N)c2c(O)ccc3ccccc23)cc1	2045158	KYFAUUIORMILDM-GOSISDBHSA-N	279.339	3.602	10	40	CHCB	
CCOC(=O)[C@H]1CCCC12Nc1cccc3cccc(c13)N2	4824437	LSMPVUXTBQFHPD-CYBMUJFWSA-N	296.370	3.737	10	40	CHCB	
CCn1cnc2cc(NCc3ccc(N(C)C)cc3)ccc21	423338	GOXXBXMODVWPKM-UHFFFAOYSA-N	294.402	3.734	10	40	CHCB	
Cc1cc2c(n1-c1ccc(F)cc1)C[C@H](C)CC2=O	3135187	ZKQRRGKPRFNRBN-JTQLQIEISA-N	257.308	3.690	10	40	CHCB	
CC(=O)Nc1cc(N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1	4046772	XXYYNENTYVDRBE-ISLYRVAYSA-N	299.290	3.551	10	40	CHCB	
CCN(Cc1ccc(N(C)C)cc1)C(=O)Nc1ccccc1	8780400	FBALUGICZMHUSX-UHFFFAOYSA-N	297.402	3.807	10	40	CHCB	
Cc1cc(C)n2nc(N)c(/N=N/c3cccc(C)c3C)c2n1	6217501	VJHUHBULMAHLAR-FMQUCBEESA-N	294.362	3.961	10	40	CHCB	
Nc1ncccc1OCc1ccc(Cl)c(Cl)c1	131798	VOTVZLZLBKYLNJ-UHFFFAOYSA-N	269.131	3.550	10	40	CHCB	
CCN(CC)c1ccc(/N=N/c2cc(C)n[nH]2)cc1	4015610	GFIIJYCOFNADSB-FBMGVBCBSA-N	257.341	3.980	10	40	CHCB	
CC[n+]1ccccc1/C=C/C=C/c1ccc(N(C)C)cc1	2531028	YOOOGFDAPYPHJI-UHFFFAOYSA-N	279.407	3.787	10	40	CHCB	
CCO[C@H](C)c1nc(CSc2nccs2)cs1	96418339	TXOPEOANCLGSTO-MRVPVSSYSA-N	286.447	3.989	10	40	CHCB	
Cc1ccc2c(c1C)-c1c(ccc(C)c1C)C(=O)C2=O	1722241	JTMGCXDRWXHOND-UHFFFAOYSA-N	264.324	3.966	10	40	CHCB	
CC(C)c1ccc(/C=C2/SC(=S)N(C)C2=O)cc1	1871951	WQVFYRGMEDQWBD-XYOKQWHBSA-N	277.414	3.641	10	40	CHCB	
Cc1cc(O)c(CN2CC[C@@H]2c2ccccc2)cc1C	54493199	SDLZPWGAOUGSML-QGZVFWFLSA-N	267.372	3.956	10	40	CHCB	
COc1cc(/N=N/c2ccc(F)cc2)cc(C=O)c1O	70461994	WTQMQBJYGLKFLC-WUKNDPDISA-N	274.251	3.768	10	40	CHCB	
COc1cccc(-n2c(C)ccc2-c2ccccn2)c1	199746234	JVLPMJDKRNROQI-UHFFFAOYSA-N	264.328	3.856	10	40	CHCB	
Cc1ccc(C)c(/N=N/c2ccc(O)c(CO)c2)c1	70461649	CIBJOVVTJBTZSF-WUKNDPDISA-N	256.305	3.917	10	40	CHCB	
Cc1cc(CO)c(C)n1-c1ccc(Cl)cc1Cl	8701699	FYLDTSATLGUUAR-UHFFFAOYSA-N	270.159	3.893	10	40	CHCB	
Cc1nc(-n2c(C)ccc2C)ccc1Br	91508153	HKOCIJIZJPCWCT-UHFFFAOYSA-N	265.154	3.560	10	40	CHCB	
CCCNCc1cc(C)n(-c2cccc(OC)c2)c1C	223674238	IQJSDMHTBREXJZ-UHFFFAOYSA-N	272.392	3.602	10	40	CHCB	
CC1=C(C(=O)OC2CCCC2)Sc2ccccc2N1	4045798	RSHUKUCYJILZNT-UHFFFAOYSA-N	275.373	3.922	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(C(=O)N[C@@H](C)C2CC2)cc1	9379190	SOQGDNVBYAWIDF-AWEZNQCLSA-N	282.387	3.622	10	40	CHCB	
CCOc1ccc(CNCc2cc(Cl)ccc2O)cc1	40477034	YWZNYLFHODVQLK-UHFFFAOYSA-N	291.778	3.734	10	40	CHCB	
Cc1ccc(/C=C2\SC(Nc3ccccc3C)=NC2=O)o1	7165848	JZVMJTSUMOXTRP-ZROIWOOFSA-N	298.367	3.979	10	40	CHCB	
COc1cccc(CNc2c(C)cccc2C)c1O	44836304	HBPAKRKDGMHBRT-UHFFFAOYSA-N	257.333	3.630	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(C(=O)Nc2cccnc2)cc1	8025136	DGZPNKPHLQHGBT-UHFFFAOYSA-N	291.354	3.741	10	40	CHCB	
CCOC(=O)[C@@H]1Nc2c(C)ccc(Cl)c2[C@@H]2C=CC[C@H]12	58850863	ZENBDFFSZZYGTF-JRPNMDOOSA-N	291.778	3.665	10	40	CHCB	
Cc1cc(CN)c(C)n1-c1cccc2ccccc12	34936143	CVXCMKOOHWYMMB-UHFFFAOYSA-N	250.345	3.706	10	40	CHCB	
Nc1ccc(OCc2csc(C3CCC3)n2)cc1	96528645	WQVDKWZQQZONAO-UHFFFAOYSA-N	260.362	3.572	10	40	CHCB	
Cc1ccc2oc3c(c2c1)C(=O)c1ccccc1C3=O	34563076	FKHGHMKGROOZRM-UHFFFAOYSA-N	262.264	3.517	10	40	CHCB	
CC(C)[C@@H](NCc1ccccc1O)c1ccccc1	36967324	COMLYFGIZNACNL-QGZVFWFLSA-N	255.361	3.879	10	40	CHCB	
Oc1ccccc1[C@H]1CC(c2ccc3ccccc3c2)=NN1	28467442	NULOPSFCJXDVQV-GOSISDBHSA-N	288.350	3.984	10	40	CHCB	
Cc1cccc(C(=O)C(=O)c2cccc(C)c2C)c1C	1710980	CMARVRAUQWUJBK-UHFFFAOYSA-N	266.340	3.986	10	40	CHCB	
CC[C@@H](C)Oc1ccc(C(=O)Nc2ccc(N)cc2)cc1	19736810	MAKJJFFHLWYCNL-GFCCVEGCSA-N	284.359	3.698	10	40	CHCB	
Cc1ccc(CNCc2ccc(N3CCCC3)cc2)cc1	7365333	BLKWTUVAFBRQOB-UHFFFAOYSA-N	280.415	3.885	10	40	CHCB	
COc1ccccc1/C=C1\C=C(c2ccccc2)OC1=O	216684087	WNJYUWAQRCSUGW-RVDMUPIBSA-N	278.307	3.677	10	40	CHCB	
O=[N+]([O-])c1ccc2c3c1[C@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21	5390784	PCLDVAXURCIUCS-CRWXNKLISA-N	294.354	3.748	10	40	CHCB	
CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2[C@H](C)C(=O)O	260722717	RWGNQEMECDRHFX-VXGBXAGGSA-N	291.391	3.651	10	40	CHCB	
Oc1ccc(-c2csc(-c3ccsc3)n2)cc1O	14184438	UFRZCFPINXHHGF-UHFFFAOYSA-N	275.354	3.950	10	40	CHCB	
O=C1c2ccccc2C(=O)c2c1cc1cccccc2-1	1581356	HUHSITKSALDDRD-UHFFFAOYSA-N	258.276	3.567	10	40	CHCB	
CCN(CC)c1ccc(CNC(=O)c2cccc(C)c2)cc1	223605976	WUKFISAMNGGMAS-UHFFFAOYSA-N	296.414	3.771	10	40	CHCB	
Cc1cc2c(n1-c1cccc([N+](=O)[O-])c1)CC(C)(C)CC2=O	2512820	GFKPUBNRUFQWDG-UHFFFAOYSA-N	298.342	3.849	10	40	CHCB	
COc1cccc(CNc2cc(C)ccc2C)c1O	19964617	BGFNANQOEZWCOL-UHFFFAOYSA-N	257.333	3.630	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(F)c1	100233046	QLNZQKNYBJKUTH-LFIBNONCSA-N	280.302	3.632	10	40	CHCB	
COc1cccc(CNc2cccc(SC)c2)c1O	19900585	GQEFMVCCPBMMSK-UHFFFAOYSA-N	275.373	3.735	10	40	CHCB	
CCC1(c2ccc(C)cc2)C(=O)c2ccccc2C1=O	408733903	RLMSVQQRGYRCGG-UHFFFAOYSA-N	264.324	3.722	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2	33416498	KRECIDINTYZSHC-ZQIUZPCESA-N	292.338	3.606	10	40	CHCB	
COc1ccc(C(=O)C(=O)c2ccc(C)cc2Cl)cc1	409197279	AKXPFJHXPKHSAW-UHFFFAOYSA-N	288.730	3.723	10	40	CHCB	
FC(F)(F)Oc1ccc(N2C[C@@H]2c2ccncc2)cc1	4042480	IRAXGRYKBKINLI-BSOCMFCZSA-N	280.249	3.542	10	40	CHCB	
CCOC(=O)[C@@H]1Nc2c(ccc(Cl)c2C)[C@H]2C=CC[C@H]21	12138197	JNBOCINZSVUYDA-FIXISWKDSA-N	291.778	3.665	10	40	CHCB	
COc1ccccc1/N=N/c1cc(C=O)c(O)c(OC)c1	70461998	GALSMYSWFZCUNL-WUKNDPDISA-N	286.287	3.637	10	40	CHCB	
COc1cccc(/N=N/c2cc(C)c(O)c(C(=O)O)c2)c1	70461953	GKKDMUJYERPYGW-WUKNDPDISA-N	286.287	3.823	10	40	CHCB	
COc1ccc2c(/C=C3\C(=O)Nc4ccccc43)c[nH]c2c1	62001379	VBCKSGCNQFNTJJ-NVNXTCNLSA-N	290.322	3.669	10	40	CHCB	biogenic
Cc1cc(C)c(O)c(C2=NN[C@H](c3cccs3)C2)c1	4368351	LSYJAZYPGHTPAL-ZDUSSCGKSA-N	272.373	3.509	10	40	CHCB	
COc1cccc(NCc2cc(Cl)ccc2O)c1	19964120	IRIRXAUTBJUSME-UHFFFAOYSA-N	263.724	3.666	10	40	CHCB	
CC[C@@H](NCc1ccc(NC(C)=O)cc1)c1ccccc1O	186092901	NTIJARTXXFFRRH-QGZVFWFLSA-N	298.386	3.592	10	40	CHCB	
CCCN1c2cc(OC)c(CNC)cc2C(C)=CC1(C)C	223798854	WXAIENOCAPOSKG-UHFFFAOYSA-N	288.435	3.827	10	40	CHCB	
Cc1cc(-c2csc(N)n2)c(C)n1-c1ccccc1F	7763035	BJMITAMZOIULLR-UHFFFAOYSA-N	287.363	3.939	10	40	CHCB	
Cc1cc(CO)c(C)n1-c1cccc(C(F)(F)F)c1	32116318	CTHPLDWHKOIFRS-UHFFFAOYSA-N	269.266	3.605	10	40	CHCB	
CCc1ccccc1NC1=NC(=O)/C(=C/c2ccc[nH]2)S1	6570505	BJYLIWGDWDMUNB-UVTDQMKNSA-N	297.383	3.660	10	40	CHCB	
O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc(F)cc1	256030647	QWZUJQREGJUHAG-UKTHLTGXSA-N	284.261	3.946	10	40	CHCB	
Oc1ccccc1[C@@H]1CC(c2ccc3ccccc3c2)=NN1	28467438	NULOPSFCJXDVQV-SFHVURJKSA-N	288.350	3.984	10	40	CHCB	
O=C1OC(c2ccc(Cl)cc2)=C/C1=C/c1cccnc1	6456776	OJYPFGLLPHYPLS-JYRVWZFOSA-N	283.714	3.716	10	40	CHCB	
Oc1ccc(Cl)cc1CNc1ccccc1F	19944565	VHUIGKZTRNWNPK-UHFFFAOYSA-N	251.688	3.797	10	40	CHCB	
CN(C)c1ccc(/C=C2\C(=O)Nc3cc(Cl)ccc32)cc1	40267083	OHUAPUOZMZSBTJ-DHDCSXOGSA-N	298.773	3.899	10	40	CHCB	
O=C(O)c1ccc2c3c1C1=CCC[C@@H]1CN3C[C@H]1CC=C[C@@H]21	95470841	TTXQBZXACGKOAT-JHJVBQTASA-N	293.366	3.672	10	40	CHCB	
CCNCc1cc(C)n(-c2ccc(C)cc2C)c1C	223666692	NNGNOVXATBLWKN-UHFFFAOYSA-N	256.393	3.820	10	40	CHCB	
Nc1ccc(CCCCCc2ccc(N)cc2)cc1	4823034	SOKDIHGREPWQCY-UHFFFAOYSA-N	254.377	3.807	10	40	CHCB	
COc1cc(/N=N/c2cc(C)ccc2C)cc(CO)c1O	70461657	TUBUSNYAFUDVID-ISLYRVAYSA-N	286.331	3.925	10	40	CHCB	
Oc1ccc(Cl)cc1CNCc1ccc(F)cc1F	40477042	ODPXXSAAYTUDBQ-UHFFFAOYSA-N	283.705	3.614	10	40	CHCB	
COc1ccc(/N=N/c2cc(C)c(O)c(C(=O)O)c2)cc1	70461954	JDBOAVKVFNUNPF-WUKNDPDISA-N	286.287	3.823	10	40	CHCB	
Cc1ccc(C2=C/C(=C/c3ccccc3)C(=O)O2)cc1	297982	CHAKHJKCGWRYNM-WJDWOHSUSA-N	262.308	3.976	10	40	CHCB	
CC(=O)c1cccc(-n2c(C)cc3c2C[C@@H](C)CC3=O)c1	2512775	BXICFSNMDASMRR-LLVKDONJSA-N	281.355	3.753	10	40	CHCB	
Oc1ccccc1CN1CCCC[C@@H]1c1cccnc1	22023316	QKGCWXDVBXIISA-MRXNPFEDSA-N	268.360	3.514	10	40	CHCB	
Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1ccccc1F	41460560	GUGSVDRHDLRTOL-UHFFFAOYSA-N	285.240	3.978	10	40	CHCB	
CCCNCc1cc(C)n(-c2ccc(C)cc2)c1C	223666034	VLHCEJPDDFKADI-UHFFFAOYSA-N	256.393	3.902	10	40	CHCB	
CCCN1c2cc(OC)c(CN)cc2[C@H](C)CC1(C)C	260719654	LFUTWNNCTLFKBB-GFCCVEGCSA-N	276.424	3.656	10	40	CHCB	
CC(C)COc1cccc(C(=O)Nc2ccc(N)cc2)c1	19736809	SKPHYQQZYVQKBZ-UHFFFAOYSA-N	284.359	3.556	10	40	CHCB	
Cc1ccc(Cc2ccc(CO)n2Cc2ccccc2)cc1	226029844	ILSBDYGTGFQURV-UHFFFAOYSA-N	291.394	3.928	10	40	CHCB	
Cc1ccc2n1-c1ccccc1CN1C[C@H](C)S[C@H]21	260746674	KENBZANUNAKUSF-BLLLJJGKSA-N	270.401	3.735	10	40	CHCB	
[N-]=[N+]=N[C@@H](c1ccccc1)[S@@](=O)c1ccccc1	5217867	GUVIXLWWSZKIRN-FZKQIMNGSA-N	257.318	3.803	10	40	CHCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@@H]21	409152730	JVZHDZCWMJOBKX-XJKCOSOUSA-N	293.326	3.816	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1cccc(C(C)C)c1	21952232	TVQFJCJJCMXIQL-UHFFFAOYSA-N	257.333	3.916	10	40	CHCB	
CCCN1C(=O)/C(=C/c2sccc2C)SC1=S	9190098	PLVQKZDCNDFBIW-YFHOEESVSA-N	283.443	3.668	10	40	CHCB	
Oc1c([C@@H]2NCCc3ccccc32)ccc2ccccc12	32099093	HDAWKBGPOULHDO-GOSISDBHSA-N	275.351	3.781	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1cccnc1)N2	94564	MJQOADCEHBWLGT-VBQJREDUSA-N	292.338	3.606	10	40	CHCB	
COc1ccc(N(C)C2CCCCCC2)cc1OC	228911698	LGANPWNCWNCLCP-UHFFFAOYSA-N	263.381	3.863	10	40	CHCB	
c1ccc2sc(-c3ccc(N4CCOCC4)cc3)nc2c1	19643	UNGGLDZQUWFXEF-UHFFFAOYSA-N	296.395	3.800	10	40	CHCB	
O=C1OC(c2ccc(Cl)cc2)=C/C1=C\c1ccncc1	408744720	ZOHXTMXAWHHZLH-UKTHLTGXSA-N	283.714	3.716	10	40	CHCB	
Cc1ccccc1-n1c(C)cc(C(=O)N(C)CC2CC2)c1C	58528099	SESZCQHWEUHAIR-UHFFFAOYSA-N	296.414	3.885	10	40	CHCB	
CN1C(=O)/C(=C\C=C\C=C\c2ccccc2)SC1=S	4747298	OLHGYIDRIGAFET-CAFOGXKOSA-N	287.409	3.630	10	40	CHCB	
CC1=NC(=O)[C@@H](/N=N/c2ccccc2)N1c1ccccc1	8680627	HVTKMMYIUYGONQ-MJWGMMHASA-N	278.315	3.562	10	40	CHCB	
Cc1cc(CN)c(C)n1-c1ccc(C(F)(F)F)cc1	34936139	VXLWAZGLAQNQSQ-UHFFFAOYSA-N	268.282	3.572	10	40	CHCB	
Cc1c(/N=N\c2ccccc2)c(=O)[nH]n1-c1ccccc1	16980187	JTQLRUKDOAKGDM-ZCXUNETKSA-N	278.315	3.889	10	40	CHCB	
CC[n+]1c2ccc(C)cc2nc2c3ccccc3c(N)cc21	4416137	MBLGMXIVCTWLSW-UHFFFAOYSA-O	288.374	3.739	10	40	CHCB	
OCc1cc(/N=N/c2cccc(Cl)c2)ccc1O	70461968	FNTXCWXJJXUNLO-FOCLMDBBSA-N	262.696	3.953	10	40	CHCB	
COc1cccc(CNCc2ccc(C(C)C)cc2)c1O	40477116	FSIPZFRUXXWKDQ-UHFFFAOYSA-N	285.387	3.814	10	40	CHCB	
CCCN1c2ccc(CNC)cc2C(C)=CC1(C)C	223797232	XHUGFSOBWVDHSH-UHFFFAOYSA-N	258.409	3.818	10	40	CHCB	
COc1ccc(NCc2cc(Cl)ccc2O)cc1OC	19908748	PYVPXAAQSIDSBA-UHFFFAOYSA-N	293.750	3.675	10	40	CHCB	
COC(=O)c1ccc2nc3ccc4ccccc4c3nc2c1	408722182	QSXYZOJSIIXQGR-UHFFFAOYSA-N	288.306	3.723	10	40	CHCB	
Cc1ccc(/C=C2/SC(=S)N(C(C)(C)C)C2=O)o1	5371562	LVZCMFRAUNTTQP-JXMROGBWSA-N	281.402	3.588	10	40	CHCB	
Cc1c2cccc(Br)c2c[n+]2ccccc12	1730436	QEFHLQWKHFBPDD-UHFFFAOYSA-N	273.153	3.649	10	40	CHCB	
Nc1ccc(CC(=O)Nc2cccc(Cl)c2Cl)cc1	20185862	MNAMZRBHWQOLBD-UHFFFAOYSA-N	295.169	3.757	10	40	CHCB	
CCCNCc1ccc2c(c1)[C@H](C)CC(C)(C)N2C	223786450	SWGAHPXGUNSSSJ-CYBMUJFWSA-N	260.425	3.908	10	40	CHCB	
CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	1578554	XTNSBPFEFLVLBC-UHFFFAOYSA-N	289.334	3.623	10	40	CHCB	
O=C1[C@@H](/N=N\c2ccccc2)Sc2nc3ccccc3n21	104245800	KXHFBDPRZYXQAP-FKEVTRRJSA-N	294.339	3.892	10	40	CHCB	
Cc1cc2c(n1-c1cccc(F)c1)C[C@H](C)CC2=O	6714654	OZYJRQPBXSWQFN-JTQLQIEISA-N	257.308	3.690	10	40	CHCB	
CCOc1cccc(CNc2ccccc2CC)c1O	19956558	PBWJFZJINQEZFR-UHFFFAOYSA-N	271.360	3.965	10	40	CHCB	
CN(C)c1ccc(/C=C2/C(=O)Nc3cc(Cl)ccc32)cc1	573338	OHUAPUOZMZSBTJ-OQLLNIDSSA-N	298.773	3.899	10	40	CHCB	
Nc1ccc(Oc2ccc([N+](=O)[O-])c3ncccc23)cc1	6584310	AVYMLOCKZBKEFZ-UHFFFAOYSA-N	281.271	3.518	10	40	CHCB	
COC(=O)c1ccc(C2Nc3cccc4cccc(c34)N2)o1	70453889	GOFAIRJTWAYCCH-UHFFFAOYSA-N	294.310	3.756	10	40	CHCB	
CCCN1C(=O)/C(=C/c2cccc(C)c2)SC1=S	9188422	FGLWHUATVIAUNO-XFXZXTDPSA-N	277.414	3.606	10	40	CHCB	
Nc1ccc(Cc2nc(-c3cccc(Cl)c3)no2)cc1	19772008	SQJKPIJFZRVHMM-UHFFFAOYSA-N	285.734	3.563	10	40	CHCB	
[O-][N+](/C=C\c1ccccc1)=[N+]([O-])/C=C\c1ccccc1	16923474	IMCACXURBYAWBB-HCSMKPQFSA-N	266.300	3.801	10	40	CHCB	
COc1ccc(Cl)cc1NCc1ccccc1O	19914100	GMBFNCZBUNIWEO-UHFFFAOYSA-N	263.724	3.666	10	40	CHCB	
O=C(O)c1cc2c3c(c1)[C@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@H]21	4697082	IMJRVLOUNFCYRI-UXOAXIEHSA-N	293.366	3.538	10	40	CHCB	
Cc1cc2c(n1-c1cc(F)cc(F)c1)C[C@H](C)CC2=O	6897627	QAUFIVFJUQKMSM-VIFPVBQESA-N	275.298	3.829	10	40	CHCB	
Cc1[nH]c(=N)sc1/N=N/c1ccc(Cl)cc1	16953655	FYYDAMCPSFBFAE-CCEZHUSRSA-N	252.730	3.933	10	40	CHCB	
Cc1cc(O)cc(O)c1/N=N\c1ccc([N+](=O)[O-])cc1	104041767	XDOOUKIUNUWEFT-PFONDFGASA-N	273.248	3.730	10	40	CHCB	
c1cnc2nc(-c3ccc(-n4cccc4)cc3)oc2c1	226281208	BWJPLFNABAZCPW-UHFFFAOYSA-N	261.284	3.681	10	40	CHCB	
O=[N+]([O-])c1ccc([C@H]2CCNc3ccccc3N2)cc1	6732139	BCMPGVGSPVNQHE-CYBMUJFWSA-N	269.304	3.564	10	40	CHCB	
Brc1cccc(/N=N\N2CCCC2)c1	104317304	RLMAGAFYARQADS-SEYXRHQNSA-N	254.131	3.544	10	40	CHCB	
CCNCc1ccc2c(c1)C(C)=CC(C)(C)N2CC	223799207	ZOBYUNFYKSNJIT-UHFFFAOYSA-N	258.409	3.818	10	40	CHCB	
CCN(CC)[C@@H](c1ccc2cccnc2c1O)C(C)C	5261323	IBUGKZJYTAPXIF-MRXNPFEDSA-N	272.392	3.979	10	40	CHCB	
O=C(O)CCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1	4764020	ZTLZLRBHKYPFDR-VHEBQXMUSA-N	297.314	3.905	10	40	CHCB	
COc1ccc2ccc(O)c(CN3CCCCC3)c2c1	6985696	YOOQBXDANCYCLB-UHFFFAOYSA-N	271.360	3.540	10	40	CHCB	
COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1	104174762	KAEZRSFWWCTVNP-UHFFFAOYSA-N	258.277	3.630	10	40	CHCB	
C[C@H]1CCCN(c2ccc([C@@H](C)NC(=O)C3CC3)cc2)C1	260910110	WQMZAECAPOWBJE-UONOGXRCSA-N	286.419	3.510	10	40	CHCB	
C[C@H]1CCCCN1Cc1cc(Cl)c2cccnc2c1O	21486903	JYYGLOIYBKYPCE-NSHDSACASA-N	290.794	3.968	10	40	CHCB	
CCCC1=C(C(=O)OCC)Sc2ccccc2N1	20635356	UGKZIZCXLOIHDA-UHFFFAOYSA-N	263.362	3.779	10	40	CHCB	
CCCN1c2cc(F)c(CN)cc2[C@@H](C)CC1(C)C	223781163	WPMKXIBZSHCACT-NSHDSACASA-N	264.388	3.787	10	40	CHCB	
Cc1ccc(/N=N/c2c(N)nn3c(C)cc(C)nc23)cc1	101851212	VANUWSFHZLUKQD-VHEBQXMUSA-N	280.335	3.652	10	40	CHCB	
CC(C)n1c(NCc2ccccc2O)nc2ccccc21	99250	MKRVXBSKMQGFCA-UHFFFAOYSA-N	281.359	3.935	10	40	CHCB	
COc1cccc(-n2c(C)ccc2-c2ccncc2)c1	199782843	SEIHCBLTECSFEO-UHFFFAOYSA-N	264.328	3.856	10	40	CHCB	
O=C(O)c1ccc2c3c1C1=CCC[C@@H]1CN3C[C@@H]1CC=C[C@H]21	95470844	TTXQBZXACGKOAT-XQQFMLRXSA-N	293.366	3.672	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2	4140583	QTKRLZDSHXZXNP-GDZNZVCISA-N	292.338	3.606	10	40	CHCB	
CCc1ccccc1NC1=NC(=O)/C(=C\c2ccco2)S1	5372708	CPWZJKPIUQVCCK-GXDHUFHOSA-N	298.367	3.924	10	40	CHCB	
CC1=C/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)O1	4712226	ZMWATAVOYATCAJ-FMIVXFBMSA-N	297.266	3.699	10	40	CHCB	
CCOc1cccc(CNc2ccc(C)cc2)c1O	19964436	XRIKUMQQLZJECQ-UHFFFAOYSA-N	257.333	3.711	10	40	CHCB	
O=C1OC(c2cccs2)=C/C1=C\c1cccc([N+](=O)[O-])c1	559623	CDCYMOWRWRFDDS-YRNVUSSQSA-N	299.307	3.638	10	40	CHCB	
O=[N+]([O-])c1ccc(NCc2ccc(N3CCCC3)cc2)cc1	29625121	NZJZBMUDHDVPIM-UHFFFAOYSA-N	297.358	3.807	10	40	CHCB	
CCOc1cccc(CNc2ccccc2F)c1O	19944397	IJHAKRCYOZWLAO-UHFFFAOYSA-N	261.296	3.542	10	40	CHCB	
CC(C)Cc1ccc(C=O)n1Cc1ccc(F)cc1	226023346	FPPQIZMOFRYZGZ-UHFFFAOYSA-N	259.324	3.687	10	40	CHCB	
Oc1ccc(/C=C/c2ccc3ccccc3n2)cc1O	3828930	VQWSTCIVRTWDLK-VMPITWQZSA-N	263.296	3.816	10	40	CHCB	
O=C1OC(c2cccs2)=C/C1=C/c1cccc([N+](=O)[O-])c1	14406370	CDCYMOWRWRFDDS-XFFZJAGNSA-N	299.307	3.638	10	40	CHCB	
CCCC[C@H](CC)[C@H]1NCCc2cc(O)c(O)cc21	7262050	WZELGCZLVTZCTN-MEDUHNTESA-N	263.381	3.501	10	40	CHCB	
O=C(CC/C=C/c1ccccc1)NCc1ccccc1O	96415614	MQOKDNIKEHRIDO-ONNFQVAWSA-N	281.355	3.502	10	40	CHCB	
Cc1[nH]c2ccc(F)cc2c1/C=C/c1cccc(C)[n+]1C	13628738	OJNWHNCXEZXWMB-UHFFFAOYSA-O	281.354	3.919	10	40	CHCB	
CCCCN1C(=O)/C(=C/[C@H]2CC=CCC2)SC1=S	2672549	KHOONXFSHGEXMF-NIANNCQZSA-N	281.446	3.887	10	40	CHCB	
COc1ccc(C2=C/C(=C/c3ccc(C)cc3)C(=O)O2)cc1	199922	NFVKRDVVTMOBTF-WJDWOHSUSA-N	292.334	3.985	10	40	CHCB	
CCOc1ccc(C(C)=O)cc1-n1c(C)ccc1C	8733454	POWLNJUPWKJTIQ-UHFFFAOYSA-N	257.333	3.695	10	40	CHCB	
COc1cc2c(cc1CNC(C)C)[C@H](C)CC(C)(C)N2C	223790460	SWUHMQVUGGQHCX-CYBMUJFWSA-N	290.451	3.915	10	40	CHCB	
CCOc1ccc(C(=O)C(=O)c2ccc(OCC)cc2)cc1	3028806	MINRQLDDFIBLCI-UHFFFAOYSA-N	298.338	3.550	10	40	CHCB	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/Nc1ccccc1	6646093	PTFPDYOMYOUYCT-SFQUDFHCSA-N	291.354	3.714	10	40	CHCB	
Cc1ccc(/C=C2\SC(c3ccccc3)=NC2=O)o1	15016656	IEGPMGKUBPRGNY-LCYFTJDESA-N	269.325	3.649	10	40	CHCB	
CCCNCc1cc(C)n(-c2ccc(OC)cc2)c1C	223674641	DACGHENPWJAUTD-UHFFFAOYSA-N	272.392	3.602	10	40	CHCB	
CCCCc1ccc(CO)n1Cc1ccc(F)cc1	226027037	GTIFOTFNNVZZEY-UHFFFAOYSA-N	261.340	3.510	10	40	CHCB	
CN(C)c1ccc([C@@H]2N=C(S)NC3=C2CCCC3)cc1	5549667	KKAJXHBUCICCEB-HNNXBMFYSA-N	287.432	3.511	10	40	CHCB	
CC[C@H](C)c1ccccc1OCC(=O)Nc1ccc(N)cc1	19736158	AQAVEPDEOQLCJX-ZDUSSCGKSA-N	298.386	3.800	10	40	CHCB	
CNCc1cc2c(cc1Cl)N(C)C(C)(C)C[C@H]2C	260719626	KPOIMWXFWPSYSS-SNVBAGLBSA-N	266.816	3.781	10	40	CHCB	
CCOC(=O)[C@@H]1Nc2c(ccc(Cl)c2C)[C@@H]2C=CC[C@H]12	12404107	JNBOCINZSVUYDA-JRPNMDOOSA-N	291.778	3.665	10	40	CHCB	
Cc1ccc(C(=O)Oc2ccccc2)cc1/N=N\N(C)C	104298700	BWZLIYAVTBMFEA-ZCXUNETKSA-N	283.331	3.775	10	40	CHCB	
CC(=O)Nc1ccc(/N=N/c2ccc(N)cc2)cc1	13402874	IUIGWRKKAZAXHF-ISLYRVAYSA-N	254.293	3.643	10	40	CHCB	
CCc1ccc(NC2=NC(=O)/C(=C\c3ccc[nH]3)S2)cc1	31929343	GNLOOROHFGMMEW-GXDHUFHOSA-N	297.383	3.660	10	40	CHCB	
Cc1cc2n(n1)[C@H](c1ccccc1O)Nc1c(C)cccc1-2	818115	ZICJSBUHJSPKGH-GOSISDBHSA-N	291.354	3.845	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1cccc(C)c1	5006106	WOHQVBFQALSURB-SFQUDFHCSA-N	291.354	3.714	10	40	CHCB	
Oc1ccccc1CNc1ccc(F)cc1Br	20430560	RJNRXPDBHVGFIZ-UHFFFAOYSA-N	296.139	3.906	10	40	CHCB	
CNc1ccc(Cl)cc1C(=O)c1ccccc1F	32167216	ULELQOJFPCDNFG-UHFFFAOYSA-N	263.699	3.752	10	40	CHCB	
CCCc1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1	16124024	NDFQFYZUPBDCLJ-UHFFFAOYSA-N	295.430	3.548	10	40	CHCB	
Fc1ccc(N2CCN(C3=Cc4ccccc4C3)CC2)cc1	55145592	CNXAHDKBWWSDFZ-UHFFFAOYSA-N	294.373	3.545	10	40	CHCB	
Nc1ccc(OCc2ccc(F)cc2Cl)cc1	19386538	WCMFXIQDYUFYLA-UHFFFAOYSA-N	251.688	3.640	10	40	CHCB	
Cc1ccc(Cl)cc1-n1c(C)cc(C(=O)O)c1C	40162400	DKADMWVSFCLILL-UHFFFAOYSA-N	263.724	3.754	10	40	CHCB	
CCc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1	53333	WGGCMPMKURTQTJ-YBEGLDIGSA-N	277.323	3.625	10	40	CHCB	
C/N=N/C(OC(C)=O)(c1ccccc1)c1ccccc1	100199302	WFJNWZDZOVCXPW-ISLYRVAYSA-N	268.316	3.533	10	40	CHCB	
CC[n+]1c(/C=C2\C=CC=CN2C)ccc2cc(C)ccc21	378203	OFWXHEUHHLHPGW-UHFFFAOYSA-N	277.391	3.812	10	40	CHCB	
COc1ccc(N2Cc3cc(C)c(C)cc3C2)cc1	2621726	LVJLGGXHQXWJLK-UHFFFAOYSA-N	253.345	3.832	10	40	CHCB	
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2[C@@H](C)C(=O)O	223825201	IVRQVQGYXIYUES-LBPRGKRZSA-N	289.375	3.560	10	40	CHCB	
CNCc1cc(C)n(-c2cc(Cl)ccc2C)c1C	223673006	BVIMQDIOYBKBHL-UHFFFAOYSA-N	262.784	3.775	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccnc1)N2	100831640	MJQOADCEHBWLGT-CPUCHLNUSA-N	292.338	3.606	10	40	CHCB	
CN(C)c1ccc(-c2nc3cc(Cl)ccc3[nH]2)cc1	21005474	SBZBJIZOURDIBQ-UHFFFAOYSA-N	271.751	3.949	10	40	CHCB	
S=C1NCCc2ccccc2[C@@H]1c1ccccc1Cl	8829002	NLOAXZFZIURKOM-OAHLLOKOSA-N	287.815	3.945	10	40	CHCB	
Cc1ccc(/N=N\c2c(N)nn(-c3ccccc3)c2N)cc1	100365346	LQUJINAWYUSZNG-VXPUYCOJSA-N	292.346	3.761	10	40	CHCB	
Oc1ccc(Cl)cc1C1=NN[C@H](c2cccs2)C1	13121722	AHIZOMCHRPASHW-NSHDSACASA-N	278.764	3.546	10	40	CHCB	
CCN(CC)c1ccc(CNCCc2ccccc2)cc1	6205367	UZJATZQIIPVZRU-UHFFFAOYSA-N	282.431	3.865	10	40	CHCB	
Oc1ccc(Cl)cc1CNCc1ccc(Cl)cc1	20209794	QGKHVYMOZXHPKW-UHFFFAOYSA-N	282.170	3.989	10	40	CHCB	
CCOc1nc(N)nc(C)c1/N=N\c1ccc(Cl)cc1	104236191	HXXYFQXBRTZKDQ-HNENSFHCSA-N	291.742	3.835	10	40	CHCB	
CNCc1ccc2c(c1)C(C)=CC(C)(C)N2C(C)C	223797313	WYFDXZAPSRDFGZ-UHFFFAOYSA-N	258.409	3.816	10	40	CHCB	
CCOc1cccc(CNc2ccc(CC)cc2)c1O	19955284	SSGJYWUJGRAGRT-UHFFFAOYSA-N	271.360	3.965	10	40	CHCB	
Cc1cc(/C=C2/C(=O)Nc3ccccc32)c(C)n1C1CC1	3201886	SOEKJSGSFVBJEK-MHWRWJLKSA-N	278.355	3.933	10	40	CHCB	
Oc1ccc(Cl)cc1CN1CC[C@H]2CC[C@@H](C2)C1	104069440	GHXHNLPIXBQUDS-NEPJUHHUSA-N	265.784	3.668	10	40	CHCB	
C[C@H]1CCCCN1C1=NC(=O)/C(=C\c2cccs2)S1	59497979	CRPSDGPLTUNEAB-LZAIMSLLSA-N	292.429	3.593	10	40	CHCB	
C[C@H](c1ccccc1O)N(C)C(=O)Nc1ccccc1F	12877734	GIHZHIDJPPFAMM-LLVKDONJSA-N	288.322	3.756	10	40	CHCB	
Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1	19423667	CZNSBVHKDJILOR-UHFFFAOYSA-N	280.249	3.540	10	40	CHCB	
CCc1ccc(NC2=NC(=O)/C(=C/c3ccc[nH]3)S2)cc1	6570423	GNLOOROHFGMMEW-UVTDQMKNSA-N	297.383	3.660	10	40	CHCB	
CC(C)(C)N1C(=O)/C(=C\c2ccccc2)SC1=S	9927837	HMHMIYGCHPLDKL-PKNBQFBNSA-N	277.414	3.686	10	40	CHCB	
CCN(CC)c1ccc(/C=C/c2cc(=O)cc(C)o2)cc1	8747280	ZCPXXTFZJILCKF-DHZHZOJOSA-N	283.371	3.965	10	40	CHCB	
CCCc1ccc(CO)n1Cc1ccc(Cl)cc1	226026235	GWTWZBZKBZMDNN-UHFFFAOYSA-N	263.768	3.635	10	40	CHCB	
CCN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S	4579119	KNCDVMKWYVOGIS-JXMROGBWSA-N	283.805	3.561	10	40	CHCB	
CC(C)C1(c2ccccc2)C(=O)c2ccccc2C1=O	1564134	SCLKSRJQNOKGPZ-UHFFFAOYSA-N	264.324	3.660	10	40	CHCB	
O=[N+]([O-])c1ccc(/N=N/c2ccc(OC[C@@H]3CO3)cc2)cc1	4696903	HNMSPRGVHAEREN-XNSRXUQDSA-N	299.286	3.788	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(F)cc1Br	14628750	FAUJIJHPWBIQLE-UHFFFAOYSA-N	268.129	3.996	10	40	CHCB	
Cc1c(C2=CC=CCC2=S)c(=O)oc2cc(O)ccc12	71404803	AOVPXNFNOPNXJQ-UHFFFAOYSA-N	284.336	3.520	10	40	CHCB	
FC(F)(F)Oc1ccc(N2C[C@H]2c2ccncc2)cc1	4042485	IRAXGRYKBKINLI-YTJLLHSVSA-N	280.249	3.542	10	40	CHCB	
FC(F)(F)C(=S)c1ccc(Br)cc1	228961420	TUYFKZQLTARAGL-UHFFFAOYSA-N	269.085	3.729	10	40	CHCB	
O=C1N=C(Nc2ccccc2)S/C1=C/c1cccs1	5214196	IJDVDZUKMOBGCV-FMIVXFBMSA-N	286.381	3.831	10	40	CHCB	
Oc1c(Cl)cc(Cl)cc1CNCc1ccccc1	19899593	GAVCOMHBQRFCAG-UHFFFAOYSA-N	282.170	3.989	10	40	CHCB	
CN(C)c1ccc(/N=N\c2ccccc2C(=O)O)cc1	29786370	CEQFOVLGLXCDCX-MSUUIHNZSA-N	269.304	3.866	10	40	CHCB	
COc1ccccc1[C@H]1CCNc2ccccc2N1	6733612	FRMSRQNSBOFNHL-CYBMUJFWSA-N	254.333	3.664	10	40	CHCB	
COc1ccc(-n2c(C)cc(CNCC(C)C)c2C)cc1	113704461	DBYZQHLXFHSMDD-UHFFFAOYSA-N	286.419	3.848	10	40	CHCB	
COc1cc(C)cc2c(Oc3ccc(N)cc3)ccnc12	64875299	LEDMOLSDHSANFW-UHFFFAOYSA-N	280.327	3.926	10	40	CHCB	
Nc1ccc(Oc2ccc(Cl)c(Cl)c2)nc1	8764131	VISQAAUSWBVTLK-UHFFFAOYSA-N	255.104	3.763	10	40	CHCB	
NCCCCNc1c2ccccc2nc2ccccc12	5934989	OUZPEYDVIBIAEU-UHFFFAOYSA-N	265.360	3.539	10	40	CHCB	
COc1ccc(CNCc2ccc(N3CCCC3)cc2)cc1	7275475	XJONRRNWAFKIDG-UHFFFAOYSA-N	296.414	3.585	10	40	CHCB	
CCOC(=O)[C@@H]1Nc2c(ccc3ccccc23)[C@@H]2C=CC[C@H]12	58850987	ZKIIYGSRTOPORZ-RVKKMQEKSA-N	293.366	3.857	10	40	CHCB	
CCNCc1cc(C)n(-c2ccc(Cl)cc2)c1C	223671387	OEOWOJHMJXWWPF-UHFFFAOYSA-N	262.784	3.857	10	40	CHCB	
Nc1ccc(OCc2c(F)cccc2Cl)cc1	32107342	JOAUBTQZLVXQAD-UHFFFAOYSA-N	251.688	3.640	10	40	CHCB	
COc1cc(NCc2ccccc2O)c2ncccc2c1	1717579	CXGNSWUILAKOTG-UHFFFAOYSA-N	280.327	3.561	10	40	CHCB	
C=CNc1ccc2noc3c2c1C(=O)c1ccccc1-3	2431157	STTDYHCPOUTSDG-UHFFFAOYSA-N	262.268	3.595	10	40	CHCB	
Cc1ccncc1C1=CCN(c2ccnc(C(C)C)n2)CC1	95943720	VCIPJTLRFFUSFS-UHFFFAOYSA-N	294.402	3.597	10	40	CHCB	
Cc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1Cl	40162401	NJRMMZJETQMHOP-UHFFFAOYSA-N	263.724	3.754	10	40	CHCB	
COc1cccc(CNc2ccc(C)cc2Cl)c1O	20471254	IFVKZNDPDMPRDJ-UHFFFAOYSA-N	277.751	3.975	10	40	CHCB	
Nc1ccc(Cc2noc(-c3cccc(Cl)c3)n2)cc1	217689229	JCSCPPCSXBQLAQ-UHFFFAOYSA-N	285.734	3.563	10	40	CHCB	
COc1ccccc1/C=C1\C=C(c2ccc(F)cc2)OC1=O	409054007	PROAUJYPYQNUBS-GXDHUFHOSA-N	296.297	3.816	10	40	CHCB	
CCN(CC)c1ccc(-c2nc3ccc(N)cc3o2)cc1	226268897	TYTWKBGTVBNXEK-UHFFFAOYSA-N	281.359	3.923	10	40	CHCB	
O=C(CSc1ccc(Cl)cc1)c1ccc(O)c(O)c1	2168907	OFUDARFRCQJLIM-UHFFFAOYSA-N	294.759	3.726	10	40	CHCB	
CCOc1ccc(C2=C/C(=C/c3ccco3)C(=O)O2)cc1	4575652	YSTHPPXJGVIEDO-RAXLEYEMSA-N	282.295	3.660	10	40	CHCB	
CC(C)(C)N1C(=O)/C(=C\c2cccc(F)c2)SC1=S	35040345	SZCCPOARGKDGJT-DHZHZOJOSA-N	295.404	3.825	10	40	CHCB	
CC1=NN(c2ccc(C)cc2)C(=O)[C@@H]1/N=N/c1ccccc1	100529955	DIQFUYYHJYASOD-VRTBNJGNSA-N	292.342	3.870	10	40	CHCB	
COc1cc2c(cc1CN)C(C)=CC(C)(C)N2C(C)C	223796899	AJKMNMWOGMBLQI-UHFFFAOYSA-N	274.408	3.564	10	40	CHCB	
COc1ccccc1/N=N\c1ccc(O)c(C(=O)O)c1	17024925	QNNHJQIDIIIMHV-NXVVXOECSA-N	272.260	3.514	10	40	CHCB	
Cc1ccccc1/C=C1\SC(=S)N(C(C)(C)C)C1=O	5371119	OJVYTEJTXJJAJS-XFXZXTDPSA-N	291.441	3.995	10	40	CHCB	
Nc1c(/N=N/c2ccccc2)c(O)nn1-c1ccccc1	4452470	IZUGNDOCOLLDFN-ISLYRVAYSA-N	279.303	3.576	10	40	CHCB	
O=C1N=C(NC2CCCCC2)S/C1=C/c1ccsc1	96669690	JVJYKGMKVNJIEK-XYOKQWHBSA-N	292.429	3.641	10	40	CHCB	
CCN1C(=O)/C(=C\c2ccc(Cl)s2)SC1=S	6951807	VNQJIUWHKQPORI-FNORWQNLSA-N	289.834	3.623	10	40	CHCB	
CC(C)(C)OC(=O)Nc1ccc(CCN=[N+]=[N-])cc1	221475623	GCACLSJUCPFFHG-UHFFFAOYSA-N	262.313	3.886	10	40	CHCB	
Nc1ccc(CC(=O)Nc2cc(Cl)ccc2Cl)cc1	19263687	IAFKENSCQBSZDK-UHFFFAOYSA-N	295.169	3.757	10	40	CHCB	
Cc1cccc(/C=C2\SC(=S)N(C(C)C)C2=O)c1	9188405	FOYLVMBICMUCGU-WQLSENKSSA-N	277.414	3.605	10	40	CHCB	
CCc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1	226242209	VIAKKHFTUVZZSG-UHFFFAOYSA-N	299.374	3.835	10	40	CHCB	
Nc1ccc(NC(=O)/C=C/c2ccc(Cl)cc2)cc1	20327264	DGFFQEXRLKTXOW-XCVCLJGOSA-N	272.735	3.574	10	40	CHCB	
CC(C)CCc1ccc(C=O)n1Cc1ccccc1	226025185	AWGUJJCCOLXODP-UHFFFAOYSA-N	255.361	3.938	10	40	CHCB	
CC(C)c1ccc(/C=C2\SC(=S)N(C)C2=O)cc1	13785265	WQVFYRGMEDQWBD-WQLSENKSSA-N	277.414	3.641	10	40	CHCB	
CCN(CC)c1cccc(NC(=O)c2ccccc2)c1	34127698	OMFRCMQOCKKUOR-UHFFFAOYSA-N	268.360	3.785	10	40	CHCB	
CCCN1C(=O)/C(=C\c2ccc(CC)cc2)SC1=S	33479825	AGDMQRIABBELHP-JLHYYAGUSA-N	291.441	3.860	10	40	CHCB	
Cc1ccc(C)n1-c1ncccc1[C@H]1CCCCN1C	72216837	BKONVGXAINHJHW-MRXNPFEDSA-N	269.392	3.646	10	40	CHCB	
COCCCNCc1cc(C)n(-c2ccccc2C)c1C	223665455	CFZRMTXXFYULSG-UHFFFAOYSA-N	286.419	3.529	10	40	CHCB	
CSC1=NC(=O)/C(=C/C=C/c2ccccc2)S1	1395249	CDGMDJBJBYPPBN-PAUBHIBZSA-N	261.371	3.576	10	40	CHCB	
O=C1CSC(=S)N1Cc1ccc(-c2ccccc2)cc1	26423432	JHBKQXCEQNGHDK-UHFFFAOYSA-N	299.420	3.714	10	40	CHCB	
O=[N+]([O-])c1cc(CNc2ccccc2)ccc1N1CCCC1	226241372	MAPFKMWXQBGEFO-UHFFFAOYSA-N	297.358	3.807	10	40	CHCB	
[N-]=[N+]=N[C@@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21	4917068	WLFMYMYXZKMDNO-CYBMUJFWSA-N	252.233	3.975	10	40	CHCB	
CCCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S	987482	YKZSRGJBHHWQRK-FLIBITNWSA-N	297.832	3.951	10	40	CHCB	
COc1cc(/N=N/c2ccccc2C)cc(CO)c1O	70461659	SLLXEMHTDHVWKD-WUKNDPDISA-N	272.304	3.617	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccc(C)cc2Cl)c1C	223702798	KYSIQAPDPJLXDF-UHFFFAOYSA-N	277.751	3.843	10	40	CHCB	
Oc1ccc(Cl)cc1CN[C@H]1CCc2ccccc21	20129862	XUKFJKXITKLTIX-HNNXBMFYSA-N	273.763	3.823	10	40	CHCB	
CCOC(=O)c1cccc(/N=N/c2cccn2C)c1	18192846	DYMYWNLNLTZJQW-FOCLMDBBSA-N	257.293	3.617	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1ccc(F)c(Cl)c1	20429634	JKDODJVPALSDFY-UHFFFAOYSA-N	267.687	3.585	10	40	CHCB	
O=C(/N=N/c1c(O)[nH]c2ccccc12)c1cccs1	101550131	GGUYFOYPKJFLOG-FOCLMDBBSA-N	271.301	3.859	10	40	CHCB	
C[C@@H](c1cccs1)N(C)C(=O)CSc1nccs1	78624386	WRYYZUVMIQNUQT-VIFPVBQESA-N	298.458	3.516	10	40	CHCB	
CC(C)c1ccc(O[C@@H](C)C(=O)Nc2ccc(N)cc2)cc1	19736671	WDNHQOOGFPKEOV-ZDUSSCGKSA-N	298.386	3.798	10	40	CHCB	
Cc1cc(Br)ccc1-n1c(C)cc(CO)c1C	32157435	AUAUDMPJLDARIY-UHFFFAOYSA-N	294.192	3.657	10	40	CHCB	
Cc1noc(C)c1C1Nc2cccc3cccc(c23)N1	70453969	FSGYTUAGOSRXGV-UHFFFAOYSA-N	265.316	3.981	10	40	CHCB	
Cc1cccc(/N=N/c2c(C)nc(N)nc2C)c1C	100458935	UGCRAIZPPRQWBP-VHEBQXMUSA-N	255.325	3.708	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1cccc(C)c1	100503381	WOHQVBFQALSURB-ATVHPVEESA-N	291.354	3.714	10	40	CHCB	
Nc1ccc(OCCCC(F)(F)C(F)(F)F)cc1	95094036	YZOCWTIMRYUQQX-UHFFFAOYSA-N	269.213	3.625	10	40	CHCB	
Oc1ccc(-c2csc(NC3CCCCC3)n2)cc1O	14190738	GCXIZHLEECHIHB-UHFFFAOYSA-N	290.388	3.966	10	40	CHCB	
CC(C)Cc1ccc(CO)n1Cc1ccc(Cl)cc1	226023422	PBYFZMHMMYTHHG-UHFFFAOYSA-N	277.795	3.881	10	40	CHCB	
CC(C)NCc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C	223788484	AQLXSVIKWMYXRQ-ZDUSSCGKSA-N	260.425	3.907	10	40	CHCB	
CCOC(=O)c1cc(N)c(/C=C/c2cccs2)s1	480891	XOJTVIXKDDZGGD-AATRIKPKSA-N	279.386	3.739	10	40	CHCB	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(C)o1	89020	GGJHWQVMPUEKOB-MHWRWJLKSA-N	280.327	3.703	10	40	CHCB	
Cc1cc(N2CCCC2)ccc1/C=C/C1=CCN(C)CC1	4933140	BMCOSZUDENJGHD-AATRIKPKSA-N	282.431	3.870	10	40	CHCB	
OCc1cc(/N=N/c2ccc(Cl)cc2)ccc1O	70461971	KDZWCHNQTNQOKJ-FOCLMDBBSA-N	262.696	3.953	10	40	CHCB	
Oc1cc(-c2ccccc2)cc(Br)c1O	1621375	IDRFBHPODIGDRZ-UHFFFAOYSA-N	265.106	3.527	10	40	CHCB	
O=C1N=C(Nc2ccc(F)cc2)S/C1=C/c1ccco1	15013261	XCZXXULNZLAVPB-XYOKQWHBSA-N	288.303	3.501	10	40	CHCB	
CCOC(=O)[C@@H](/N=N\c1ccccc1)C(=O)c1ccccc1	100331472	DLECBBNFHIPMHB-IJYGLTAASA-N	296.326	3.585	10	40	CHCB	
Cc1ccccc1-n1c(C)cc(/C=C/[N+](=O)[O-])c1C	409064249	OPQUDPMXIJIRDQ-CMDGGOBGSA-N	256.305	3.650	10	40	CHCB	
Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccc(Cl)c1	408763166	ROXCKQHVFMGWBK-VOTSOKGWSA-N	276.723	3.995	10	40	CHCB	
Cc1cc(C)c2nc(-c3ccc(N(C)C)cc3)[nH]c2c1	122329932	LTIJXCXWEVBZGB-UHFFFAOYSA-N	265.360	3.913	10	40	CHCB	
CCOc1ccc(-n2c(C)cc(CCC(=O)O)c2C)cc1	19949638	KSUHGFJXQLSTSS-UHFFFAOYSA-N	287.359	3.510	10	40	CHCB	
O=C1N=C(N2CCCCCC2)S/C1=C/c1ccccc1	64026	FEDKZUSSXDUTSA-WYMLVPIESA-N	286.400	3.533	10	40	CHCB	
COc1ccc2c(Oc3ccc(N)cc3)ccnc2c1	64875285	IVZPOGUGSXIFDC-UHFFFAOYSA-N	266.300	3.618	10	40	CHCB	
Cc1ccc2nccc(Oc3ccc(N)cc3)c2c1	64875273	SLGHJMUFOWORKZ-UHFFFAOYSA-N	250.301	3.918	10	40	CHCB	
Cc1cc(C[N+](C)(C)C)c(C)n1-c1ccc(Cl)cc1	6831106	MMRSSXANRHUVPP-UHFFFAOYSA-N	277.819	3.954	10	40	CHCB	
Cc1cc(CNCC(C)C)c(C)n1-c1ccc(F)cc1	223669904	OWKIVMRSBVUZMU-UHFFFAOYSA-N	274.383	3.979	10	40	CHCB	
CC(C)Cn1c(CCC(=O)O)ccc1-c1ccc(F)cc1	559562	YUPIFBLNJMLZIE-UHFFFAOYSA-N	289.350	3.967	10	40	CHCB	
O=C(O)c1ccc2c3c1C1=CCC[C@@H]1CN3C[C@@H]1CC=C[C@@H]21	95470843	TTXQBZXACGKOAT-YNEHKIRRSA-N	293.366	3.672	10	40	CHCB	
Cc1cc2c(cc1[N+](=O)[O-])C(=O)c1cc3ccccc3nc1-2	225951	ZCBIMRHHLSXSOB-UHFFFAOYSA-N	290.278	3.663	10	40	CHCB	
Cc1cc(-c2csc(N)n2)c(C)n1-c1ccccc1	37868955	COMIFAFOSRUICX-UHFFFAOYSA-N	269.373	3.800	10	40	CHCB	
COc1ccc(/C=C2\C=C(c3ccccc3)OC2=O)cc1	99130	HQLTUKXUNPCMBT-RVDMUPIBSA-N	278.307	3.677	10	40	CHCB	
COc1ccccc1/N=[N+](/[O-])c1ccccc1OC	4582679	KVJYJSHGAOIUAH-FOCLMDBBSA-N	258.277	3.630	10	40	CHCB	
Cc1ccc(C2=NC(=O)/C(=C/c3ccccc3O)S2)cc1	248254	LYNJBZMQDVNNFN-GDNBJRDFSA-N	295.363	3.762	10	40	CHCB	
CC1CCN(Cc2cc(C(C)(C)C)cc(O)c2O)CC1	13000029	IJRNEXUMASHAMA-UHFFFAOYSA-N	277.408	3.627	10	40	CHCB	
CC(=O)OC(C)(C)/N=N/c1ccc(Br)cc1	18099112	DZWBCPXUHPHPJR-BUHFOSPRSA-N	285.141	3.832	10	40	CHCB	in-vitro
Cc1ccc(C)n1-c1ccccc1C(=O)OC(C)C	8733451	LVLLGDXAUKOZOD-UHFFFAOYSA-N	257.333	3.659	10	40	CHCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cccnc1)N2	5799487	IONRHTXGCREHOZ-KEYYUXOJSA-N	293.326	3.816	10	40	CHCB	
COC(=O)c1cc(C)n(-c2cc(Cl)ccc2OC)c1C	223710065	QFFLLGXXIVLMGH-UHFFFAOYSA-N	293.750	3.543	10	40	CHCB	
CCOc1ccc(/N=N/c2ccc(N)c(C)c2N)cc1	73740089	ZAGGHWMBQVIINI-VHEBQXMUSA-N	270.336	3.974	10	40	CHCB	
Cc1cc2c(cc1CN)[C@H](C)CC(C)(C)N2C(C)C	223780265	JMLYREOFJVLMKZ-CYBMUJFWSA-N	260.425	3.954	10	40	CHCB	
O=c1sc(/N=N\c2ccccc2)nn1-c1ccccc1	16956516	INGRSNVOVGHHJA-NXVVXOECSA-N	282.328	3.709	10	40	CHCB	
CCc1ccc(C2=C/C(=C/c3ccco3)C(=O)O2)cc1	4832529	XFNBXJJMYIQXOS-UVTDQMKNSA-N	266.296	3.823	10	40	CHCB	
CC1=NC(=O)[C@H](/N=N/c2ccccc2)N1c1ccccc1	8680626	HVTKMMYIUYGONQ-AMGRQBIBSA-N	278.315	3.562	10	40	CHCB	
COc1ccc(/N=N/c2cc(C=O)c(O)c(OC)c2)cc1	70462005	RHHOPCROFTVBRD-WUKNDPDISA-N	286.287	3.637	10	40	CHCB	
c1ccc(/N=N\c2ccc(C3=NCCO3)cc2)cc1	100212007	KNELIOTUPCHJCS-ZCXUNETKSA-N	251.289	3.879	10	40	CHCB	
Nc1ccc(/N=N/c2cc(Cl)ccc2Cl)c(N)n1	17420216	VKEAYWZFIYWSQB-ISLYRVAYSA-N	282.134	3.968	10	40	CHCB	
CC[C@@H](C)c1ccccc1OCC(=O)Nc1ccc(N)cc1	19736157	AQAVEPDEOQLCJX-CYBMUJFWSA-N	298.386	3.800	10	40	CHCB	
CN1C(=O)/C(=C\c2cccc3ccccc23)SC1=S	4523634	FBCJYBAYPGJHNR-UKTHLTGXSA-N	285.393	3.671	10	40	CHCB	
COc1ccccc1-n1c(C)cc(C(=O)C(F)(F)F)c1C	41496810	FGWIGCWDYXMCPJ-UHFFFAOYSA-N	297.276	3.848	10	40	CHCB	
COc1cccc(CNc2ccc(C)cc2C)c1O	19877432	RRSBUFUOCKAPPP-UHFFFAOYSA-N	257.333	3.630	10	40	CHCB	
COc1ccc2nccc(Nc3ccc(N)cc3)c2c1	64875336	PSGNKPWRMFCIQJ-UHFFFAOYSA-N	265.316	3.569	10	40	CHCB	
Oc1ccccc1CN[C@@H]1CCCc2ccccc21	20133496	HCHNILMKJZYXOC-MRXNPFEDSA-N	253.345	3.559	10	40	CHCB	
Cc1cccc(NC(=O)Nc2nc3ccccc3n2C)c1	27924107	YJKNTEOVUCQVFC-UHFFFAOYSA-N	280.331	3.526	10	40	CHCB	
O=C(O)CCc1ccc(-c2ccccc2)n1Cc1ccco1	559572	NRHNQLUJFCODBK-UHFFFAOYSA-N	295.338	3.814	10	40	CHCB	
Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1ccc(Cl)cc1	408768112	BWWGNORWPKKMTN-BQYQJAHWSA-N	276.723	3.995	10	40	CHCB	
Cc1cc2c(cc1C)C(=O)c1cc(C)c(C)cc1C2=O	3844119	LNJCOQUDICPRSI-UHFFFAOYSA-N	264.324	3.696	10	40	CHCB	biogenic
Cc1ccc(S(=O)(=O)/N=N/c2ccccc2F)cc1	36644179	CCSHUYNBDSNXEW-FOCLMDBBSA-N	278.308	3.607	10	40	CHCB	
CCNCc1cc2c(cc1OC)N(CC)C(C)(C)C=C2C	223800876	XGJLTRYKGOYMSR-UHFFFAOYSA-N	288.435	3.827	10	40	CHCB	
CC1=C/C(=C\c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=O)O1	4712232	IYBGUJPBRQAJPX-PKNBQFBNSA-N	297.266	3.699	10	40	CHCB	
COc1cc2c(cc1CNC(C)C)C(C)=CC(C)(C)N2C	223822939	LIJGYLPIYWIEGN-UHFFFAOYSA-N	288.435	3.825	10	40	CHCB	
O=C1N=C(N2CCCCC2)S/C1=C\C=C\c1ccccc1	4158808	IYNWEATXUYGDOF-XGQUATGFSA-N	298.411	3.699	10	40	CHCB	
CCCCOc1ccc(C(=O)Nc2ccc(N)cc2)cc1	19478408	NUZKCDKBJZHYEQ-UHFFFAOYSA-N	284.359	3.700	10	40	CHCB	
CCCN1C(=O)/C(=C\c2cc(C)n(C)c2C)c2ccccc21	409111683	BWYQYCXERAZQDR-ATVHPVEESA-N	294.398	3.939	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1cccc(C(F)(F)F)c1	34776370	PUYTXHCCWPLVRO-UHFFFAOYSA-N	283.249	3.811	10	40	CHCB	
O=C1OC(c2ccccc2)=C/C1=C\c1ccc(F)cc1	33285468	VILQAXHKTGYIHG-GXDHUFHOSA-N	266.271	3.807	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccc(Cl)cc1F	21952239	LCDWVZBCLDCSLU-UHFFFAOYSA-N	251.688	3.699	10	40	CHCB	
CN(O)/N=N\c1c(Cl)cc(Cl)cc1Cl	104188083	RUCYBJFJGYBTFJ-QXMHVHEDSA-N	254.504	3.967	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1ccccc1Br	20081300	ICLBMRNCDQWFNK-UHFFFAOYSA-N	294.148	3.555	10	40	CHCB	
CC1=C/C(=C\c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=O)O1	4712228	LUKVSXZCBRWKID-FMIVXFBMSA-N	297.266	3.699	10	40	CHCB	
Cc1ccc(C)c(/C=C2\SC(=S)N(C(C)C)C2=O)c1	48252695	YWBLGUKTDGTOKH-JYRVWZFOSA-N	291.441	3.913	10	40	CHCB	
Cc1ccc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)o1	18063977	LVZCMFRAUNTTQP-YFHOEESVSA-N	281.402	3.588	10	40	CHCB	
Cc1ccc(C)n1-c1ccccc1I	1002604	VGSGBRXMFIBWSI-UHFFFAOYSA-N	297.139	3.699	10	40	CHCB	
[N-]=[N+]=N[C@@H]1c2ccccc2C(=O)N1Cc1ccccc1	4599255	SSRONEGJEDOMNQ-AWEZNQCLSA-N	264.288	3.652	10	40	CHCB	
Cc1ccccc1/C=C1/SC(=S)N(C(C)(C)C)C1=O	35038688	OJVYTEJTXJJAJS-FMIVXFBMSA-N	291.441	3.995	10	40	CHCB	
COc1cc(/N=N/c2c(C)cccc2C)cc(CO)c1O	70461658	VLENMCVGPBUKPH-ISLYRVAYSA-N	286.331	3.925	10	40	CHCB	
O=C(O)c1ccc2c3c1C1=CCC[C@@H]1CN3C[C@H]1CC=C[C@H]21	95470842	TTXQBZXACGKOAT-UPJWGTAASA-N	293.366	3.672	10	40	CHCB	
COC(=O)CCC(=O)c1sc2ccc(Cl)cc2c1C	575362171	KUQXKNIHCFHDCD-UHFFFAOYSA-N	296.775	3.999	10	40	CHCB	
Cc1ccc(/N=N\C2C(=O)c3ccccc3C2=O)cc1	100251298	OXPPCXNVGJDWEW-ZCXUNETKSA-N	264.284	3.527	10	40	CHCB	
Cc1cc(CNCc2c(F)cccc2F)ccc1N(C)C	76017861	KDUGPZZCHSRIOS-UHFFFAOYSA-N	290.357	3.629	10	40	CHCB	
CCCCN1c2cc(OC)c(CN)cc2C(C)=CC1(C)C	223796971	KTEJJPNOUJBZOZ-UHFFFAOYSA-N	288.435	3.956	10	40	CHCB	
CC1=C/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)O1	181222	ZMWATAVOYATCAJ-XFXZXTDPSA-N	297.266	3.699	10	40	CHCB	
CSc1ccc(-n2c(C)cc(/C=C/C(=O)O)c2C)cc1	20285267	JRPUJNBIUGAJRV-RUDMXATFSA-N	287.384	3.914	10	40	CHCB	
CCc1ccccc1NCc1cccc(OC)c1O	19956562	ZOHSYEYQAWJJPC-UHFFFAOYSA-N	257.333	3.575	10	40	CHCB	
Oc1ccc(N=Nc2nc(C3CCCCC3)n[nH]2)cc1	254394500	XVMUHYOZQBQHFH-UHFFFAOYSA-N	271.324	3.973	10	40	CHCB	
CC(C)[C@H](Nc1c2ccccc2nc2ccccc12)C(=O)O	5533585	ALCXLRWSCMWMET-INIZCTEOSA-N	294.354	3.909	10	40	CHCB	
Cc1ccc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)cc1	5371161	FNQJCNDEKHYGSR-XFXZXTDPSA-N	291.441	3.995	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1ccc(Cl)cc1F	21952809	QMRWIOJDZNKAGL-UHFFFAOYSA-N	267.687	3.585	10	40	CHCB	
Cc1ccc(C2=C/C(=C/c3ccc(O)cc3)C(=O)O2)cc1	561707	VJMAXSDUXBYUSN-GDNBJRDFSA-N	278.307	3.682	10	40	CHCB	
O=C1c2ccccc2C(=O)[C@@H]2CC3=C(CC=CC3)C[C@@H]12	100356845	ZFQFUGSILVTWHZ-HZPDHXFCSA-N	264.324	3.738	10	40	CHCB	
CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S	1865308	VGKYCYJXUJDIAE-YFHOEESVSA-N	283.805	3.561	10	40	CHCB	
C[C@H](c1cccs1)N(C)C(=O)CSc1nccs1	78624393	WRYYZUVMIQNUQT-SECBINFHSA-N	298.458	3.516	10	40	CHCB	
Cc1ccc(C)n1-c1ccccc1S[C@@H](C)C(=O)O	8701914	JQEGOLLLRGKRIF-LBPRGKRZSA-N	275.373	3.659	10	40	CHCB	
CCOC(=O)[C@@H]1Nc2c(ccc(Cl)c2C)[C@@H]2C=CC[C@@H]12	12138195	JNBOCINZSVUYDA-UEKVPHQBSA-N	291.778	3.665	10	40	CHCB	
CN1C(=O)/C(=C/c2c[nH]c3ccccc23)c2ccccc21	6578657	SPSUOQCUCNGXQR-XNTDXEJSSA-N	274.323	3.685	10	40	CHCB	
CCN1c2ccccc2Oc2cc(C(=O)O)ccc21	26460967	RZOWFQPDIMCQNQ-UHFFFAOYSA-N	255.273	3.649	10	40	CHCB	
CC(=O)Oc1ccc2nc3ccc4ccccc4c3nc2c1	408978335	YVPPRPYDYFDEMA-UHFFFAOYSA-N	288.306	3.862	10	40	CHCB	
O=C1OC(c2cccs2)=C/C1=C/c1cccs1	21006030	NFBSMQJLVCRNEK-CLFYSBASSA-N	260.339	3.791	10	40	CHCB	
C[C@@H](Nc1ccc2c(c1)CN(C)C2)c1cc(F)ccc1O	95939161	DFGHBSOYBDBDAT-LLVKDONJSA-N	286.350	3.650	10	40	CHCB	
O=C1c2ccccc2C(=O)c2c(Cl)cc(Cl)cc21	5543085	ZQNAPBOSLCTZIB-UHFFFAOYSA-N	277.106	3.769	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1cccc(Br)c1	20081296	KBSOGHQWGIRFKU-UHFFFAOYSA-N	294.148	3.555	10	40	CHCB	
CC1=NN(c2ccc(F)cc2)C(=O)/C1=C/c1cccs1	8536303	YGOXSHFWGSWGGR-NTEUORMPSA-N	286.331	3.693	10	40	CHCB	
CC(C)n1c(CCC(=O)O)ccc1-c1cccs1	559558	KITTVCDCJIUGLX-UHFFFAOYSA-N	263.362	3.815	10	40	CHCB	
CCCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S	9188424	NBTBBGSMTRCBQS-AWTKBBGNSA-N	289.425	3.854	10	40	CHCB	
O=[N+]([O-])c1ccc(/N=N\c2ccc([N+](=O)[O-])cc2)cc1	100349549	BYLJUTWUGSHKJB-YPKPFQOOSA-N	272.220	3.918	10	40	CHCB	
CCCN1c2cc(F)c(CN)cc2C(C)=CC1(C)C	223796417	AQHACXDCSPYPMV-UHFFFAOYSA-N	262.372	3.696	10	40	CHCB	
COc1cc(/N=N\c2ccc([N+](=O)[O-])cc2C)ccc1N	104084163	NMVNXPYLEHPBFB-MSUUIHNZSA-N	286.291	3.909	10	40	CHCB	
CCCn1c(CCC(=O)O)ccc1-c1ccc(C)cc1	559553	MAMCXKRPDNGJBR-UHFFFAOYSA-N	271.360	3.891	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccncc1)N2	33416497	KRECIDINTYZSHC-VBQJREDUSA-N	292.338	3.606	10	40	CHCB	
CCCNC(=O)c1cc(C)n(-c2cccc(C)c2)c1C	33028726	MDYVXIWQOGXFMO-UHFFFAOYSA-N	270.376	3.542	10	40	CHCB	
Oc1ccccc1CN[C@H]1CCCc2ccccc21	20133499	HCHNILMKJZYXOC-INIZCTEOSA-N	253.345	3.559	10	40	CHCB	
Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1ccccc1	2151114	BZUSLLBNLYEPOR-UHFFFAOYSA-N	267.250	3.839	10	40	CHCB	
Cc1cc([C@H]2CCCCCN2Cc2ccccc2O)no1	19119443	KLEQCALIFNUJAN-MRXNPFEDSA-N	286.375	3.806	10	40	CHCB	
CC1=NN(c2ccccc2)C(=S)/C1=C/N1CCCCC1	100932266	MEKGORKATMUSKL-NTCAYCPXSA-N	285.416	3.580	10	40	CHCB	
CN(C)c1ccc(/C=C\c2c3ccccc3cc[n+]2[O-])cc1	4774612	QPTCKRKWXXPPQS-XFXZXTDPSA-N	290.366	3.710	10	40	CHCB	
COc1ccc(/C=C2\C=C(c3ccc(F)cc3)OC2=O)cc1	559636	OWTJOQDAAXBKBH-GXDHUFHOSA-N	296.297	3.816	10	40	CHCB	
Cc1cc2c(n1-c1ccc(F)c(F)c1)C[C@H](C)CC2=O	6714650	OEZWFNBHGZJFAK-VIFPVBQESA-N	275.298	3.829	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccc(OC(C)C)cc2)c1C	223711472	XSPFVMLQJHBKSU-UHFFFAOYSA-N	287.359	3.668	10	40	CHCB	
CC(C)=C1C(=O)N(c2ccccc2)N=C1c1ccccc1	16138617	WMQBXFYBVIUJQK-UHFFFAOYSA-N	276.339	3.774	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccc(OC)c(Cl)c2)c1C	223710245	GQKPYSODRBSMJF-UHFFFAOYSA-N	293.750	3.543	10	40	CHCB	
COc1ccc(/N=N\c2cc(OC)c(N)cc2OC)cc1	17721835	KMJBPEQRGGCBKU-ZCXUNETKSA-N	287.319	3.710	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccccc2OC(C)C)c1C	223711132	WRUGUVKDZQSUSN-UHFFFAOYSA-N	287.359	3.668	10	40	CHCB	
CC1CCN(c2ccc([C@H](C)NC(=O)C3CC3)cc2)CC1	225384608	KGOMEFJPRFNDQM-AWEZNQCLSA-N	286.419	3.510	10	40	CHCB	
Cc1cc2c(n1-c1cccc3ncccc13)CCCC2=O	41705591	AYUADZKXZKTWBM-UHFFFAOYSA-N	276.339	3.853	10	40	CHCB	
CNc1nc(-c2cc(C)n(-c3ccccn3)c2C)cs1	12542776	OWVKCJXOWNRHDC-UHFFFAOYSA-N	284.388	3.654	10	40	CHCB	
CCC[C@H]1SC(=S)N(c2ccc(Cl)cc2)C1=O	2048436	ZFCUCPPMRSELCC-SNVBAGLBSA-N	285.821	3.873	10	40	CHCB	
O=C1N=C(Nc2ccccc2)S/C1=C\c1ccccc1	1603194	AXMGOWZVQOLCDR-KAMYIIQDSA-N	280.352	3.769	10	40	CHCB	
CCOC(=O)c1cccc(/N=N/c2ccc(O)c(C=O)c2)c1	70462697	LQNJBGSEKUFAMP-ISLYRVAYSA-N	298.298	3.797	10	40	CHCB	
Cc1ccc(C)c(C2=C/C(=C\c3ccccc3O)C(=O)O2)c1	409052689	LNTBYNNBMFVNMU-XNTDXEJSSA-N	292.334	3.990	10	40	CHCB	
CCOc1ccc(/N=N\c2ccc(N)cc2N)cc1	100028841	GAWOVNGQYQVFLI-ZCXUNETKSA-N	256.309	3.665	10	40	CHCB	
O=C(O)[C@@H]1Nc2cc(Cl)cc(Cl)c2[C@@H]2C=CC[C@@H]12	13918912	CBCFDRNSQSSDPC-DNSOKLHBSA-N	284.142	3.532	10	40	CHCB	
O=C(Nc1c2ccccc2nc2ccccc12)C(F)F	5391058	KOIQLOKFSBHBGH-UHFFFAOYSA-N	272.254	3.592	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1ccc2ccccc2c1	100725436	TWHSHMUMQTYAPV-UHFFFAOYSA-N	265.312	3.946	10	40	CHCB	
Cc1cc2c(cc1/C=C\[N+](=O)[O-])[C@H](C)CC(C)(C)N2C	208230855	GLULKUURFHNCHB-ZHRWSRJISA-N	274.364	3.964	10	40	CHCB	
COC(=O)c1ccc(N/N=N/c2ccc(OC)cc2)cc1	6973742	DOJLNBIZZWPTTK-UHFFFAOYSA-N	285.303	3.593	10	40	CHCB	
C[C@H](Nc1ccc2c(c1)CN(C)C2)c1cc(F)ccc1O	95939160	DFGHBSOYBDBDAT-NSHDSACASA-N	286.350	3.650	10	40	CHCB	
Nc1ccc(Cc2noc(-c3ccc(Cl)cc3)n2)cc1	217691426	OPMXDFBYQDPQPH-UHFFFAOYSA-N	285.734	3.563	10	40	CHCB	
CCOC(=O)c1sc2nc3cc(C)ccc3cc2c1N	422328	OVDXTPWQTLROBY-UHFFFAOYSA-N	286.356	3.517	10	40	CHCB	
CC(C)[C@@H](Nc1c2ccccc2nc2ccccc12)C(=O)O	5533588	ALCXLRWSCMWMET-MRXNPFEDSA-N	294.354	3.909	10	40	CHCB	
O=C1C=CC(=O)N1c1ccc(/N=N/c2ccccc2)cc1	4410213	DVNPYLMPVFDKGZ-ISLYRVAYSA-N	277.283	3.531	10	40	CHCB	
Cc1nc2ccccc2nc1NCc1ccc(N(C)C)cc1	30009176	XWTZJCCPRVIVTG-UHFFFAOYSA-N	292.386	3.616	10	40	CHCB	
COc1cc(/N=N/c2ccccc2C)cc(C=O)c1O	70461665	NAXOWHGXTFZBIU-WUKNDPDISA-N	270.288	3.937	10	40	CHCB	
CC(C)c1ccc(N2CCN(c3ccc(N)cc3)CC2)cc1	16124018	YJKXDLWIOXBSGD-UHFFFAOYSA-N	295.430	3.719	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccccc1F	100147657	WZMNCLZQQRUCLS-RVDMUPIBSA-N	280.302	3.632	10	40	CHCB	
Cc1ccc(C(=O)C(=O)c2ccccc2F)c(Cl)c1	8369823	HSWNAUWUTWSVAY-UHFFFAOYSA-N	276.694	3.853	10	40	CHCB	
[N-]=[N+]=N[C@H]1c2ccccc2C(=O)N1Cc1ccccc1	4599256	SSRONEGJEDOMNQ-CQSZACIVSA-N	264.288	3.652	10	40	CHCB	
C[C@@H](NCc1ccc(N(C)C)cc1)c1ccccc1	5925537	KDFFNUSURATPTL-CQSZACIVSA-N	254.377	3.603	10	40	CHCB	
Oc1ccccc1C1=NN[C@H](c2cc3ccccc3o2)C1	32690871	XVLBXRLYTKDDIO-AWEZNQCLSA-N	278.311	3.577	10	40	CHCB	
CCCN1c2cc(C)c(CN)cc2C(C)=CC1(C)C	223795718	RNBSSXJNMBQHAF-UHFFFAOYSA-N	258.409	3.866	10	40	CHCB	
COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccccc43)c2c1	12952764	OEJQBEJOXJYPRT-NVNXTCNLSA-N	290.322	3.669	10	40	CHCB	
Cc1cc2c(cc1C)C(=O)c1c(C)ccc(C)c1C2=O	5707167	QBRSAPKMZOCSRP-UHFFFAOYSA-N	264.324	3.696	10	40	CHCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1cccnc1)[C@@H]1CC=C[C@H]21	6971441	ONRXHCRKLSTGBW-WOSRLPQWSA-N	293.326	3.816	10	40	CHCB	
CCOc1cccc(CNc2cccc(C)c2)c1O	19877135	ICPIDJWPRUKHFZ-UHFFFAOYSA-N	257.333	3.711	10	40	CHCB	
CCc1ccc2oc(Cc3ccc(N)cc3)nc2c1	62719901	IEGBHLIHFYYPHH-UHFFFAOYSA-N	252.317	3.563	10	40	CHCB	
COC(=O)c1sc2c(cnc3cc(Cl)ccc32)c1O	45928437	JFLGAHSEGSVAAP-UHFFFAOYSA-N	293.731	3.595	10	40	CHCB	
Oc1ccc(NCc2cccc(Br)c2)cc1	359739	QBPOMTMFNNDMEB-UHFFFAOYSA-N	278.149	3.767	10	40	CHCB	
Cc1ccc(C2=NN[C@@H](c3cc(Cl)ccc3O)C2)cc1	543100	BTOSROOMEFWDKE-OAHLLOKOSA-N	286.762	3.793	10	40	CHCB	
COc1cccc(/N=N/c2ccc(O)c(C(=O)O)c2)c1	70461952	VFZJUQCTRMTTJB-FOCLMDBBSA-N	272.260	3.514	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1sccc1C	118882	XXTJSVNFZJOVEY-GXDHUFHOSA-N	282.368	3.863	10	40	CHCB	
CN(C)c1ccc(/C=C\c2ccc(N(C)C)cc2)cc1	16979448	DAVFZPCIOMZPQK-WAYWQWQTSA-N	266.388	3.989	10	40	CHCB	
Cc1ccc(C2=C/C(=C/c3ccccc3O)C(=O)O2)cc1	83317623	WFPPDEUVFXGMHA-GDNBJRDFSA-N	278.307	3.682	10	40	CHCB	
COc1ccc2ccc(O)c(CN3CCCCCC3)c2c1	6590620	AMECTADOOOQFHY-UHFFFAOYSA-N	285.387	3.930	10	40	CHCB	
CC(C)(C)N1C(=O)/C(=C\c2ccccc2F)SC1=S	35040307	QSTAHRURANTCTI-DHZHZOJOSA-N	295.404	3.825	10	40	CHCB	
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2[C@H](C)C(=O)O	260717200	IVRQVQGYXIYUES-GFCCVEGCSA-N	289.375	3.560	10	40	CHCB	
Brc1ccc(/N=N\N2CCCC2)cc1	104317265	VNIADXHPZRPGIW-SEYXRHQNSA-N	254.131	3.544	10	40	CHCB	
COc1ccc(-n2c(C)cc3c2C[C@H](C)CC3=O)cc1	6793013	RAOKKUXCVDIKBE-NSHDSACASA-N	269.344	3.559	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1ccc(C(F)(F)F)cc1	20559114	LVAKCYJWXASSHB-UHFFFAOYSA-N	283.249	3.811	10	40	CHCB	
CCN(CC)c1ccc(CN2CCCSCC2)cc1F	95468622	WMLBOQWFUJPNAH-UHFFFAOYSA-N	296.455	3.611	10	40	CHCB	
CC[C@H](NCc1ccc(NC(C)=O)cc1)c1ccccc1O	186092884	NTIJARTXXFFRRH-KRWDZBQOSA-N	298.386	3.592	10	40	CHCB	
Oc1c(Cl)cc(Cl)cc1CNc1nccs1	553729	LYSNWLOLBOCKMM-UHFFFAOYSA-N	275.160	3.768	10	40	CHCB	
COc1cccc(C(=O)C(=O)c2ccc(C)cc2Cl)c1	409207345	SINNPRCQWQJRQF-UHFFFAOYSA-N	288.730	3.723	10	40	CHCB	
COc1ccccc1/C=C1\C(=O)N(c2ccccc2)N=C1C	13060548	VVUUOSZAOBPVTG-VBKFSLOCSA-N	292.338	3.501	10	40	CHCB	
COc1cc(NCc2cc(Cl)ccc2O)cc(OC)c1	19909633	QBYIKLNMDXCPLE-UHFFFAOYSA-N	293.750	3.675	10	40	CHCB	
CCOC(=O)[C@@H]1CCCC12Nc1cccc3cccc(c13)N2	1615556	LSMPVUXTBQFHPD-ZDUSSCGKSA-N	296.370	3.737	10	40	CHCB	
COc1ccc(C2=C/C(=C\c3cccs3)C(=O)O2)cc1	4726487	SPIBUQZAXMIXEY-FMIVXFBMSA-N	284.336	3.738	10	40	CHCB	
CNCc1cc2c(cc1Cl)N(C)C(C)(C)C[C@@H]2C	223782929	KPOIMWXFWPSYSS-JTQLQIEISA-N	266.816	3.781	10	40	CHCB	
Cc1cc(C(=O)C(F)(F)F)c(C)n1-c1ccc(F)cc1	41460562	WBCFJFWGYMKDQT-UHFFFAOYSA-N	285.240	3.978	10	40	CHCB	
CN1C(=O)/C(=C/c2ccc3ccccc3c2)SC1=S	1206161	KWIMSIITCVUUPX-LCYFTJDESA-N	285.393	3.671	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccc(F)cc2Cl)c1C	223707421	RWTWTNMWOHTJAB-UHFFFAOYSA-N	281.714	3.673	10	40	CHCB	
Cc1ccc(-n2c(C)cc(CO)c2C)c(Br)c1	223704771	LTXFXEYKRNKYKO-UHFFFAOYSA-N	294.192	3.657	10	40	CHCB	
CC(C)c1ccc(C(=O)Nc2ccc(N)cc2)cc1	19408418	JHLSQUYLEPOZIL-UHFFFAOYSA-N	254.333	3.645	10	40	CHCB	
Oc1cc2c(cc1CN1CCc3sccc3C1)CCC2	32888335	ZZCDVWDIXOTDKP-UHFFFAOYSA-N	285.412	3.501	10	40	CHCB	
CCC(=O)N[C@H](C)c1ccc(N2CCC(C)CC2)cc1	98086232	ROGUJHHILZKHQO-CQSZACIVSA-N	274.408	3.510	10	40	CHCB	
Cc1ccc(/C=C2\C=C(c3ccccc3)OC2=O)o1	446832	DQLVEQKLVGMEFI-UKTHLTGXSA-N	252.269	3.569	10	40	CHCB	
CC(C)C/C(O)=C/c1nc2cc(Cl)ccc2oc1=O	101641364	CVURNAIOJZITBC-YFHOEESVSA-N	279.723	3.786	10	40	CHCB	
O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccsc1	409051742	GACPPSIZDWANCF-KPKJPENVSA-N	272.300	3.869	10	40	CHCB	
CC[C@H](C)N1C(=O)/C(=C\c2cccs2)SC1=S	5504881	HLUXNZTZLJUSFJ-VKHJRQFRSA-N	283.443	3.748	10	40	CHCB	
Oc1ccc(Cl)cc1[C@H]1CC(c2ccc(F)cc2)=NN1	20390540	QDTKTHHQYHIFJL-CQSZACIVSA-N	290.725	3.623	10	40	CHCB	
O=C(O)c1ccc2c(c1)Oc1cccc3c1N2CCC3	12375239	XYWYPKVJMDNAKK-UHFFFAOYSA-N	267.284	3.575	10	40	CHCB	
CN(C)CCCNc1c2ccccc2nc2ccc(F)cc12	4991171	QSULHVGQHGNXFZ-UHFFFAOYSA-N	297.377	3.891	10	40	CHCB	
Cc1ccc2n1-c1ccccc1CN1C[C@@H](C)S[C@@H]21	225379976	KENBZANUNAKUSF-WBMJQRKESA-N	270.401	3.735	10	40	CHCB	
O=C(O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@H]21	4697081	IMJRVLOUNFCYRI-GBOPCIDUSA-N	293.366	3.538	10	40	CHCB	
CCOc1cccc(CNc2cc(F)ccc2C)c1O	19953411	ZGIXVGDRZZGWCA-UHFFFAOYSA-N	275.323	3.851	10	40	CHCB	
CCNCc1cc2c(cc1OC)N(CC)C(C)(C)C[C@H]2C	260716786	FQWOISKOVSEZPN-CYBMUJFWSA-N	290.451	3.917	10	40	CHCB	
CCN1CCC[C@@H]1c1cccnc1-n1c(C)ccc1C	72216813	WUNGATDUKSCQFP-MRXNPFEDSA-N	269.392	3.646	10	40	CHCB	
Cc1cc(N)ccc1/N=N/c1ccc([N+](=O)[O-])cc1	4774654	YVJFVECKROREIF-FOCLMDBBSA-N	256.265	3.901	10	40	CHCB	
O=C1C(=O)c2ccc3ccccc3c2-c2ccccc21	2558835	SDWJHGCUGWNTLP-UHFFFAOYSA-N	258.276	3.886	10	40	CHCB	
COc1cc(/N=N/c2ccccc2C(=O)O)ccc1O	5120864	CZGWCKMLZNHPDG-FOCLMDBBSA-N	272.260	3.514	10	40	CHCB	
CN(O)/N=N/c1c(Cl)cc(Cl)cc1Cl	17060506	RUCYBJFJGYBTFJ-VAWYXSNFSA-N	254.504	3.967	10	40	CHCB	
CCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1	3904202	LDLUQEKCRSVRKH-UHFFFAOYSA-N	263.362	3.697	10	40	CHCB	
Cc1ccc(C2=C/C(=C/c3ccco3)C(=O)O2)cc1	4832545	NIFJDUGWNTVUIK-LCYFTJDESA-N	252.269	3.569	10	40	CHCB	
COc1cccc(CNc2cc(C)cc(C)c2)c1O	19952773	LIKJCXFJACHDJK-UHFFFAOYSA-N	257.333	3.630	10	40	CHCB	
Nc1ccc(/N=N\c2cc(Cl)ccc2Cl)c(N)n1	100355632	VKEAYWZFIYWSQB-ZCXUNETKSA-N	282.134	3.968	10	40	CHCB	
CCC(=O)N(Cc1ccccc1O)c1c(C)cccc1C	5524084	TUOOGJGGVFLVLJ-UHFFFAOYSA-N	283.371	3.952	10	40	CHCB	
CCN(CC)c1ccc(CNC2CCCCC2)cc1	4718438	DNNDZNAXVVCAIO-UHFFFAOYSA-N	260.425	3.955	10	40	CHCB	
COc1cc(C)cc2c(Nc3ccc(N)cc3)ccnc12	64875360	MPAYXMZMZOQVNA-UHFFFAOYSA-N	279.343	3.878	10	40	CHCB	
COc1ccccc1/N=[N+](\[O-])c1ccccc1OC	104227098	KVJYJSHGAOIUAH-NXVVXOECSA-N	258.277	3.630	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1C	16362518	BFDJDPNQJQQGDI-ATVHPVEESA-N	276.339	3.801	10	40	CHCB	
CNC1=C(c2ccccc2)C(=S)c2ccccc21	100924002	CUXJACIFXUUQAT-UHFFFAOYSA-N	251.354	3.506	10	40	CHCB	
CC(=O)OCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1	17859276	KKOWKUPKJJPEDO-VHEBQXMUSA-N	297.314	3.604	10	40	CHCB	
CNCc1cc2c(cc1Cl)N(C)C(C)(C)C=C2C	223797863	ORSIZCBUWQZHGJ-UHFFFAOYSA-N	264.800	3.691	10	40	CHCB	
CCN1c2cc(Cl)c(CN)cc2[C@H](C)CC1(C)C	260714448	CLNMEPUOCIYNDI-SNVBAGLBSA-N	266.816	3.911	10	40	CHCB	
CCN(CC)c1ccc(CNC(=O)C2CCCCC2)cc1	224330781	MJFKFRWTXFASBY-UHFFFAOYSA-N	288.435	3.729	10	40	CHCB	
Cc1cccc(-n2c(C)cc(CCC(=O)O)c2C)c1C	57566564	JOJXQGMFTRIUAK-UHFFFAOYSA-N	271.360	3.728	10	40	CHCB	
Cc1cc(CO)c(C)n1-c1cc(Cl)ccc1Cl	8701666	RDNPQJYXLRBVIJ-UHFFFAOYSA-N	270.159	3.893	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(C(=O)NCc2ccco2)cc1	26946251	WJYKGVZHVAQEBW-UHFFFAOYSA-N	294.354	3.617	10	40	CHCB	
COc1cccc2c(Oc3ccc(N)cc3)ccnc12	64875271	QUVYYUZAHTXEKX-UHFFFAOYSA-N	266.300	3.618	10	40	CHCB	
O=C(O)c1cccc(NCc2ccc(N3CCCC3)cc2)c1	76273256	BNQDQNAHPBVFDU-UHFFFAOYSA-N	296.370	3.597	10	40	CHCB	
Nc1c(O)c(O)c2ccccc2c1Nc1ccccc1	1599715	ZLINAFBLBSODAD-UHFFFAOYSA-N	266.300	3.577	10	40	CHCB	
Oc1ccc(/N=N/c2nonc2-c2ccccc2)cc1	100929579	ZTOBMJAAMQZIMX-FOCLMDBBSA-N	266.260	3.858	10	40	CHCB	
[N-]=[N+]=N[C@H]1c2ccccc2-c2ccc([N+](=O)[O-])cc21	8381748	WLFMYMYXZKMDNO-ZDUSSCGKSA-N	252.233	3.975	10	40	CHCB	
O=[N+]([O-])c1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21	15930124	FTLXFUPUXCNGKF-NEBZKDRISA-N	294.354	3.748	10	40	CHCB	
Cc1ccsc1/C=C1\SC(N2CCCCC2)=NC1=O	13774859	KUIBNELVDWITNF-XFXZXTDPSA-N	292.429	3.513	10	40	CHCB	
Cc1cccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)c1	226242093	HWWWWDBOWBDZFG-UHFFFAOYSA-N	285.347	3.581	10	40	CHCB	
Cc1ccc2c(c1)-c1cc(C)nn1[C@@H](c1ccccc1O)N2	4458709	CMKUAZTXKPWFGK-SFHVURJKSA-N	291.354	3.845	10	40	CHCB	
CCC(=O)N[C@@H](C)c1ccc(N2CCC(C)CC2)cc1	98086231	ROGUJHHILZKHQO-AWEZNQCLSA-N	274.408	3.510	10	40	CHCB	
C[C@H]1CCCN(c2ccc([C@H](C)NC(=O)C3CC3)cc2)C1	260910105	WQMZAECAPOWBJE-KBPBESRZSA-N	286.419	3.510	10	40	CHCB	
Oc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1	13126612	FSQMZTBSNBWMOW-UHFFFAOYSA-N	285.324	3.594	10	40	CHCB	aggregator
CN(Cc1ccccc1O)C(=O)Nc1ccc2[nH]ccc2c1	71803330	YEKKJYOXOBWSCJ-UHFFFAOYSA-N	295.342	3.537	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccc(C(F)(F)F)cc2)c1C	44199805	ASQYQZMMTILNML-UHFFFAOYSA-N	297.276	3.900	10	40	CHCB	
O=[N+]([O-])c1ccc2c3c1[C@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@@H]21	5390782	PCLDVAXURCIUCS-DGAVXFQQSA-N	294.354	3.748	10	40	CHCB	
O=C(O)[C@H]1Nc2cc(Cl)cc(Cl)c2[C@H]2C=CC[C@H]12	9061	CBCFDRNSQSSDPC-UBJUHAIHSA-N	284.142	3.532	10	40	CHCB	
Cc1ccc(C2=C/C(=C\c3cccc(O)c3)C(=O)O2)cc1	13895869	YBDKUNVZCCEADY-OQLLNIDSSA-N	278.307	3.682	10	40	CHCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@H]21	7099947	MLGRTQQSLSGNKG-OZVIIMIRSA-N	293.326	3.816	10	40	CHCB	
CC(C)(C)C1=C[C@]2(C(C)(C)C)C(=O)C(=O)[C@H]1[C@H]1C=C[C@H]12	104289757	UBZKUXJIQQXWAG-GJPRJAGVSA-N	272.388	3.575	10	40	CHCB	
CCNCc1ccc2c(c1)[C@H](C)CC(C)(C)N2CC	223784380	MUJVQQMTTLCGAL-CYBMUJFWSA-N	260.425	3.908	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(C(=O)N[C@H](C)C2CC2)cc1	9379191	SOQGDNVBYAWIDF-CQSZACIVSA-N	282.387	3.622	10	40	CHCB	
COC(=O)c1ccc(/N=N/c2ccc(N(C)C)cc2)cc1	17721800	JTFDDDDHFROPQU-ISLYRVAYSA-N	283.331	3.955	10	40	CHCB	
Cc1ccc(C(=O)C(=O)c2ccc(C)c(C)c2)cc1C	1710982	PEUILUNRCILOMT-UHFFFAOYSA-N	266.340	3.986	10	40	CHCB	
Cc1ccc2[nH]cc(/C=C/c3cccc(C)[n+]3C)c2c1	9340612	PYGSMTCCUPCQKN-UHFFFAOYSA-O	263.364	3.780	10	40	CHCB	
O=C1/C(=C/c2ccco2)SC(=S)N1c1ccccc1	1248710	VXHVBXJIAJRGCB-XFXZXTDPSA-N	287.365	3.685	10	40	CHCB	
Cc1nn(C(N)=S)c(C)c1/N=N\c1ccc(Cl)cc1	104112429	SBSVQKGKKVKZLR-NXVVXOECSA-N	293.783	3.660	10	40	CHCB	
COc1ccc(/N=N\c2cnc(N)nc2-c2ccco2)cc1	100349983	DMJLEKDGSXFIOT-VXPUYCOJSA-N	295.302	3.743	10	40	CHCB	
CN(C)c1cccc(NC(=O)c2ccc(Cl)cc2)c1	3171802	AJBFDLBTLQFTRL-UHFFFAOYSA-N	274.751	3.658	10	40	CHCB	
O=C(O)C1=C(c2ccccc2)Nc2ccccc2S1	218890094	HIXUHIGTIVRMHK-UHFFFAOYSA-N	269.325	3.658	10	40	CHCB	
COc1ccc(C2=C/C(=C\c3ccc(F)cc3)C(=O)O2)cc1	216300635	RTNXDEPJALDMSQ-GXDHUFHOSA-N	296.297	3.816	10	40	CHCB	
CCN(CC)[C@H](c1ccc2cccnc2c1O)C(C)C	5261324	IBUGKZJYTAPXIF-INIZCTEOSA-N	272.392	3.979	10	40	CHCB	
Cc1ccc2oc(-c3ccc(N(C)C)cc3)nc2c1	1659652	GWQQMDXJIKVKNB-UHFFFAOYSA-N	252.317	3.869	10	40	CHCB	
Cc1ccc(-n2c(C)cc(/C=C/C(=O)N3CCC3)c2C)cc1	12533293	SLYXWMXKBASUDI-JXMROGBWSA-N	294.398	3.648	10	40	CHCB	
Cc1ccc(-n2c(C)cc(CCC(=O)O)c2C)cc1C	19949589	DUUZKTRSYQRBQG-UHFFFAOYSA-N	271.360	3.728	10	40	CHCB	
Cc1ccc([C@H](N)c2ccc3ccccc3c2O)cc1	32098991	PBWRKTMVIOSTKI-KRWDZBQOSA-N	263.340	3.902	10	40	CHCB	
CCN1c2cc(Cl)c(CN)cc2C(C)=CC1(C)C	223795993	RIUPQNJFVNGQOH-UHFFFAOYSA-N	264.800	3.821	10	40	CHCB	
Cn1cc(/C=C2\C(=O)Nc3ccccc32)c2ccccc21	7340	TUEUOKHPXFAOIV-GDNBJRDFSA-N	274.323	3.671	10	40	CHCB	biogenic
Nc1ccc(Oc2ncc(Cl)cc2Cl)cc1	22145390	PGVMWEHPHKWCFC-UHFFFAOYSA-N	255.104	3.763	10	40	CHCB	in-vitro
COc1ccc(-c2csc(Nc3ccccc3)[n+]2C)cc1	263450	GMDGRXFHQFSOJE-UHFFFAOYSA-O	297.403	3.992	10	40	CHCB	
Cc1cc(CO)c(C)n1-c1ccc2ccccc2c1	8701671	SJNNUGPBBOLWND-UHFFFAOYSA-N	251.329	3.740	10	40	CHCB	
CN(C)c1ccc(CN(C)c2nc3ccccc3o2)cc1	32905426	KRIHOXGDHSQERL-UHFFFAOYSA-N	281.359	3.530	10	40	CHCB	
CCO[C@@H](C)c1nc(CSc2nccs2)cs1	96418338	TXOPEOANCLGSTO-QMMMGPOBSA-N	286.447	3.989	10	40	CHCB	
CC[C@@H](C)c1ccccc1NC(=O)Cc1ccc(N)cc1	226268790	XKPUJDVGBHRFFU-CYBMUJFWSA-N	282.387	3.964	10	40	CHCB	
O=C1N=C(NC2CCCCC2)S/C1=C/c1ccccc1	69950832	HOBMNFKBCMCFDL-SDNWHVSQSA-N	286.400	3.579	10	40	CHCB	
CC(=O)Nc1ccc(N=Nc2ccc(N)cc2)cc1	245239432	IUIGWRKKAZAXHF-UHFFFAOYSA-N	254.293	3.643	10	40	CHCB	
Cc1cccc(/C=C2\SC(=S)N(C(C)(C)C)C2=O)c1	5371144	JSZFULHWDJAYAI-XFXZXTDPSA-N	291.441	3.995	10	40	CHCB	
Cc1ccc(Oc2ccc(N)cn2)c2ccccc12	685937649	MYSDDVQLHLTRGR-UHFFFAOYSA-N	250.301	3.918	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(C(=O)Nc2nccs2)cc1	3372811	GCDUYDCIIXRTHH-UHFFFAOYSA-N	297.383	3.803	10	40	CHCB	
CCSc1ncc(-c2ccc(Br)cc2)n1C	44085241	MGJWIWYPXKWOOP-UHFFFAOYSA-N	297.221	3.962	10	40	CHCB	
Cc1nc2ccccc2nc1-c1sc2ncccc2c1O	24927010	WMYHGSRSXBCHPU-UHFFFAOYSA-N	293.351	3.921	10	40	CHCB	
Oc1ccccc1CN1CCC(Cc2ccccc2)CC1	84857706	HKQVTPBVLADEJE-UHFFFAOYSA-N	281.399	3.847	10	40	CHCB	
CCNCc1cc2c(cc1C)N(C)C(C)(C)C[C@H]2C	260725494	XBWDPTMINSWEID-CYBMUJFWSA-N	260.425	3.827	10	40	CHCB	
Cc1ccccc1/N=N/c1ccc(O)c(C(=O)O)c1	6523227	QYXYXBNYKAPGIR-FOCLMDBBSA-N	256.261	3.814	10	40	CHCB	
O=[N+]([O-])c1ccccc1/N=N\Nc1ccccc1[N+](=O)[O-]	17354827	JUMQSVATBIENEQ-UHFFFAOYSA-N	287.235	3.614	10	40	CHCB	
CCOc1ccccc1/N=N/c1ccc(O)c(CO)c1	70461963	VELJVFDAGVUKMF-WUKNDPDISA-N	272.304	3.699	10	40	CHCB	
O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccc(O)cc1	88851	BARHNQIBSQCCGC-UKTHLTGXSA-N	282.270	3.513	10	40	CHCB	
CN(C)c1ccc(/C=C\c2ncnc3ccccc23)cc1	19927786	JZYJXGUVNFIAKG-XFXZXTDPSA-N	275.355	3.866	10	40	CHCB	
O=C(/N=N/C(=O)Oc1ccccc1)Oc1ccccc1	100131867	WDZOPGZTGVJDMZ-FOCLMDBBSA-N	270.244	3.837	10	40	CHCB	
CCCNCc1cc2c(cc1OC)N(C)C(C)(C)C[C@@H]2C	223788077	DVGGJFPJFJRFKW-ZDUSSCGKSA-N	290.451	3.917	10	40	CHCB	
Cc1nc2cc(NCc3ccc(N(C)C)cc3)ccc2n1C	170079	KXGOMZSMLSLZSM-UHFFFAOYSA-N	294.402	3.560	10	40	CHCB	
CC(=O)Oc1cccc(/N=N/c2cccc(OC(C)=O)c2)c1	13403746	HNXFZJCGUXDPLT-ISLYRVAYSA-N	298.298	3.953	10	40	CHCB	
COc1cc(NCc2ccccc2O)c(OC)cc1Cl	19906017	QNPMOAHGSDSDOQ-UHFFFAOYSA-N	293.750	3.675	10	40	CHCB	
COc1cccc(-n2c(C)ccc2-c2cccn2C)c1	228932258	AZLAQAHXHNSSKV-UHFFFAOYSA-N	266.344	3.800	10	40	CHCB	
Cc1ccc(-n2c(C)cc(CCC(=O)O)c2C)c(C)c1	19949585	MDGURNUHARRGCU-UHFFFAOYSA-N	271.360	3.728	10	40	CHCB	
CCCCN/C(C)=C1\C(=O)N(c2ccccc2)N=C1CCC	17024812	GEZJTBROMOWYFJ-VKAVYKQESA-N	299.418	3.853	10	40	CHCB	
CC[C@H](N=[N+]=[N-])C(=O)Nc1cc(Cl)ccc1C	2298167090	RKWHHMRXPRYYEK-VIFPVBQESA-N	252.705	3.676	10	40	CHCB	
O=[N+]([O-])c1ccc(O)c(CNc2ccc(F)c(Cl)c2)c1	35335422	RPEIWPXKGUCCPK-UHFFFAOYSA-N	296.685	3.705	10	40	CHCB	
S=C1NCCc2ccc(Cl)cc2[C@H]1c1ccccc1	8685908	OJXDNSYFROETQC-OAHLLOKOSA-N	287.815	3.945	10	40	CHCB	
O=C1OC(c2ccc(F)cc2)=C/C1=C/c1ccc(O)cc1	21006039	BARHNQIBSQCCGC-LCYFTJDESA-N	282.270	3.513	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccc(OC(C)C)cc1	20473135	ZEGQBCKYVMVUOZ-UHFFFAOYSA-N	257.333	3.694	10	40	CHCB	
Oc1ccc(/N=N/c2nc(C3CCCCC3)n[nH]2)cc1	18141377	XVMUHYOZQBQHFH-FBMGVBCBSA-N	271.324	3.973	10	40	CHCB	
CC(=O)c1cc(Cl)cc(CN2CCCCCC2)c1O	37322648	BBPGGFNVZHHTMP-UHFFFAOYSA-N	281.783	3.624	10	40	CHCB	
Cc1ccc(-n2c(C)cc(C(=O)O)c2C)c(Cl)c1	21952284	MOSFRSRIKNGYOX-UHFFFAOYSA-N	263.724	3.754	10	40	CHCB	
COC(=O)c1cc(C)n(-c2cccc(Cl)c2C)c1C	223701658	USHBFFTYPVNNSC-UHFFFAOYSA-N	277.751	3.843	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1cccnc1)N2	1418689	MJQOADCEHBWLGT-GRDNDAEWSA-N	292.338	3.606	10	40	CHCB	
COc1cc(Cl)c(N2CCCC[C@H]2C)c([N+](=O)[O-])c1	45886305	YPHMPLZIIZAYIW-SECBINFHSA-N	284.743	3.636	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C	223703301	AQTGYYWWTXYOMN-UHFFFAOYSA-N	263.724	3.534	10	40	CHCB	
COc1cccc2c(Nc3ccc(N)cc3)ccnc12	64875337	NIKUWTDMTAVFEQ-UHFFFAOYSA-N	265.316	3.569	10	40	CHCB	
CCN1C(=O)/C(=C/c2cc(C)ccc2C)SC1=S	3338115	NFAPPPOOEAVETL-WQLSENKSSA-N	277.414	3.525	10	40	CHCB	
CC(C)[C@H](NCc1ccccc1O)c1ccccc1	36967322	COMLYFGIZNACNL-KRWDZBQOSA-N	255.361	3.879	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1ccc(F)cc1Cl	21952305	MCALDXVVWATDMG-UHFFFAOYSA-N	267.687	3.585	10	40	CHCB	
C[C@H]1CC(C)(C)N(C)c2ccc(/C=C\[N+](=O)[O-])cc21	208190831	GJQXJKRBSSRCAH-TVRMLOFPSA-N	260.337	3.656	10	40	CHCB	
CCOC(=O)[C@@H]1Nc2c(ccc(Cl)c2C)[C@H]2C=CC[C@@H]21	12404105	JNBOCINZSVUYDA-ZIBATOQPSA-N	291.778	3.665	10	40	CHCB	
[O-][N+](/C=C\c1ccccc1)=[N+]([O-])\C=C\c1ccccc1	16923479	IMCACXURBYAWBB-HPJUKJMKSA-N	266.300	3.801	10	40	CHCB	
CCN(CC)c1ccc(CNC(=O)Nc2ccccc2)cc1	224944611	FIPGSNAIXWCCBD-UHFFFAOYSA-N	297.402	3.855	10	40	CHCB	
CCOc1cccc(CNc2ccc3c(c2)CCC3)c1O	19913824	UPBJCAKXYMMSQY-UHFFFAOYSA-N	283.371	3.892	10	40	CHCB	
Cc1nc(N)nc(C)c1/N=N\c1cccc(Cl)c1	16930812	HTJXOSDUFADLRT-ZCXUNETKSA-N	261.716	3.744	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2	33431772	KRECIDINTYZSHC-KEYYUXOJSA-N	292.338	3.606	10	40	CHCB	
Nc1ccc(Cc2nc3cc(Cl)ccc3o2)cc1	6269178	CNBVPNNPZGQYNJ-UHFFFAOYSA-N	258.708	3.654	10	40	CHCB	
O=C1OC(c2ccccc2)=C/C1=C\c1cccs1	7017913	DHSHIGJDJUERHQ-FMIVXFBMSA-N	254.310	3.729	10	40	CHCB	
CCOc1cccc(CNc2ccc(C)c(F)c2)c1O	19955899	UJWMPDAXFKBFKN-UHFFFAOYSA-N	275.323	3.851	10	40	CHCB	
Oc1ccc(Cl)cc1CNCCCOC1CCCCC1	21511624	WUQRSKMOISYUOO-UHFFFAOYSA-N	297.826	3.875	10	40	CHCB	
CC[C@H](C)N1C(=O)/C(=C\c2ccc(C)o2)SC1=S	27020647	MZHQPTHFHJQFCM-LBTPYSACSA-N	281.402	3.588	10	40	CHCB	
COc1cc(CN2CCC(C)CC2)c(O)c(C(C)(C)C)c1	89929975	WWYKXHYUNKRNLA-UHFFFAOYSA-N	291.435	3.930	10	40	CHCB	
CCNC(=O)Nc1c2ccccc2nc2ccccc12	19015425	UFWRSPZMRQUQTG-UHFFFAOYSA-N	265.316	3.529	10	40	CHCB	
Oc1ccccc1CNCC12CC3CC(CC(C3)C1)C2	4310793	PHHQJRNBHFUTSH-UHFFFAOYSA-N	271.404	3.698	10	40	CHCB	
Cc1cc(CSc2ncc(-c3ccccc3)n2C)no1	5272488	AJXCDKXPYJOOPR-UHFFFAOYSA-N	285.372	3.676	10	40	CHCB	
COc1ccccc1/N=N/c1ccc(O)c(C(=O)O)c1	4771358	QNNHJQIDIIIMHV-FOCLMDBBSA-N	272.260	3.514	10	40	CHCB	
O=C1/C(=C/c2ccc(Cl)cc2)SC(=S)N1C1CC1	16939517	RVXACXPLFMARGJ-XFFZJAGNSA-N	295.816	3.704	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1	32265371	GAPDLVJXRWVTMZ-UHFFFAOYSA-N	250.685	3.656	10	40	CHCB	
CCSc1ncc(-c2ccccc2)n1C[C@H]1CCCO1	58505356	UWGSPHZOPMRSNK-CQSZACIVSA-N	288.416	3.841	10	40	CHCB	
Cc1cc(CNCC(C)C)c(C)n1-c1ccccc1F	223669293	HUDAMHDQVWMYKY-UHFFFAOYSA-N	274.383	3.979	10	40	CHCB	
CCNCc1cc(C)n(-c2cc(C)cc(C)c2)c1C	223668516	SYSXOZGHDFDBRB-UHFFFAOYSA-N	256.393	3.820	10	40	CHCB	
Oc1ccc(Br)cc1CNc1ccccc1F	44836190	UJBDGKBAGYFTLP-UHFFFAOYSA-N	296.139	3.906	10	40	CHCB	
Cc1ccc(C(=O)NCc2ccc(N3CCCC3)cc2)cc1	13669007	JGZKQMAVRQTGIP-UHFFFAOYSA-N	294.398	3.525	10	40	CHCB	
CC1=CC(C)(C)N(C)c2cc(C)c(/C=C\[N+](=O)[O-])cc21	208465562	UDWROBCRDISOBB-SREVYHEPSA-N	272.348	3.874	10	40	CHCB	
COc1ccc(/C=C2/C=C(c3ccc(F)cc3)OC2=O)cc1	14406364	OWTJOQDAAXBKBH-UVTDQMKNSA-N	296.297	3.816	10	40	CHCB	
COc1cc(/N=N/c2ccccc2OC)ccc1N	18205298	UCLACBHPELKCCX-WUKNDPDISA-N	257.293	3.701	10	40	CHCB	
Cc1ccc(C[C@@H]2CC(=O)c3ccccc3C2=O)cc1	104139992	XDLAKSOEHAIIMG-CQSZACIVSA-N	264.324	3.623	10	40	CHCB	
Cc1cc(N)ccc1/N=N\c1ccc(C(=O)N(C)C)cc1	104388882	GRBRBIXDYJQACP-HNENSFHCSA-N	282.347	3.694	10	40	CHCB	
CCSc1ncc(-c2ccccc2)n1C[C@@H]1CCCO1	58505354	UWGSPHZOPMRSNK-AWEZNQCLSA-N	288.416	3.841	10	40	CHCB	
O=C1N=C(Nc2ccccc2)S/C1=C/c1cccc(F)c1	16675874	HSVLYRIEPQTIAR-GXDHUFHOSA-N	298.342	3.908	10	40	CHCB	
CCOc1cccc(CNCc2ccc(Cl)cc2)c1O	20209699	MHKVJWHSXCJQJB-UHFFFAOYSA-N	291.778	3.734	10	40	CHCB	
CCNCc1cc2c(cc1F)N(C)C(C)(C)C[C@@H]2C	223785571	QEVRYANANHDSPM-NSHDSACASA-N	264.388	3.657	10	40	CHCB	
CC(C)N1c2cc(F)c(CN)cc2[C@@H](C)CC1(C)C	223781249	ILKFMFPLHWLVDG-NSHDSACASA-N	264.388	3.785	10	40	CHCB	
Nc1ccc(OCCC(F)(F)C(F)(F)C(F)F)cc1	95094042	QAYCTVPNEJTODC-UHFFFAOYSA-N	287.203	3.573	10	40	CHCB	
Nc1ccc(NC(=O)c2ccc(-c3ccc(F)cc3)o2)cc1	227157495	RHXAKPHOUWUIFJ-UHFFFAOYSA-N	296.301	3.920	10	40	CHCB	
COc1cccc(CN[C@@H]2C[C@H]3CC[C@@]2(C)C3(C)C)c1O	102155434	ZBCACLLMLHGXDI-DDUZABMNSA-N	289.419	3.705	10	40	CHCB	
O=[N+]([O-])c1cccc(N/N=N/c2ccc(F)cc2)c1	35326159	PLHZNXVLUFBLRJ-UHFFFAOYSA-N	260.228	3.845	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccccc2Cl)c1C	223702998	WSGPPIYYGFOYSK-UHFFFAOYSA-N	263.724	3.534	10	40	CHCB	
CCOc1ccc(N2COc3ccc(F)cc3C2)cc1	104575	OTNBYSZRBMNORA-UHFFFAOYSA-N	273.307	3.581	10	40	CHCB	
Nc1ccc(CC(=O)Nc2cc(Cl)cc(Cl)c2)cc1	19400301	RDCGCGLSPGCFRC-UHFFFAOYSA-N	295.169	3.757	10	40	CHCB	
COC(=O)c1cc(C)n(-c2cccc(C(F)(F)F)c2)c1C	44199707	QWRXHQCEQDELGN-UHFFFAOYSA-N	297.276	3.900	10	40	CHCB	
O=CNc1c(F)cc(/N=N\c2ccccc2)cc1F	104053784	ZCYJEXYNADEQEM-ZCXUNETKSA-N	261.231	3.949	10	40	CHCB	
Oc1c([C@H]2NCCc3ccccc32)ccc2ccccc12	32099094	HDAWKBGPOULHDO-SFHVURJKSA-N	275.351	3.781	10	40	CHCB	
CCc1ccccc1NC1=NC(=O)/C(=C\c2ccc[nH]2)S1	31929346	BJYLIWGDWDMUNB-GXDHUFHOSA-N	297.383	3.660	10	40	CHCB	
CCC1(c2ccccc2C)C(=O)c2ccccc2C1=O	408733656	NYVKKUMSQMXVAW-UHFFFAOYSA-N	264.324	3.722	10	40	CHCB	
Cc1cccc(C)c1-n1c(C)cc(/C=C/C(=O)O)c1C	32117333	MGNXTMJEYFTHMA-CMDGGOBGSA-N	269.344	3.809	10	40	CHCB	
CC1=NN(c2ccccc2C)C(=O)[C@H]1/N=N/c1ccccc1	100529951	BZZJXXYKSWJVDS-RUNIHZNKSA-N	292.342	3.870	10	40	CHCB	
Cc1cccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)c1C	226242082	HQYKQQFHBNCDGS-UHFFFAOYSA-N	299.374	3.890	10	40	CHCB	
C/N=N\C(OC(C)=O)(c1ccccc1)c1ccccc1	17001431	WFJNWZDZOVCXPW-ZCXUNETKSA-N	268.316	3.533	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@H](c1ccccn1)N2	94559	QTKRLZDSHXZXNP-OGHNNQOOSA-N	292.338	3.606	10	40	CHCB	
Cc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)s1	8117793	REMGQDQKQLNTGG-XFXZXTDPSA-N	292.429	3.513	10	40	CHCB	
CC1=NN(c2ccccc2)C(=S)/C1=C\Nc1ccccn1	13755994	ZZVOWIIIFAYFOJ-KAMYIIQDSA-N	294.383	3.601	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1cccc(F)c1	18046526	YYCPRYDKFCFHSE-WJDWOHSUSA-N	295.317	3.544	10	40	CHCB	
c1ccc2nc(/N=N\c3cnc4ccccc4n3)cnc2c1	104267109	XORAHHZDNCUGAH-DQRAZIAOSA-N	286.298	3.988	10	40	CHCB	
CC(C)(C)N1C(=O)/C(=C/c2ccccc2)SC1=S	5371090	HMHMIYGCHPLDKL-LUAWRHEFSA-N	277.414	3.686	10	40	CHCB	
Cc1ccc(/N=N/c2ccc(O)c(CO)c2)cc1C	70461651	MTMFITUKOHRKNY-WUKNDPDISA-N	256.305	3.917	10	40	CHCB	
Cn1c(-c2ccc(F)cc2)cnc1NCc1ccccc1O	4678655	ITOVGCMTYCOBMM-UHFFFAOYSA-N	297.333	3.544	10	40	CHCB	
OCc1ccc(CCc2ccccc2)n1Cc1ccccc1	226028855	XOMLWKUZGABYQZ-UHFFFAOYSA-N	291.394	3.814	10	40	CHCB	
Oc1ccc(Cl)cc1CNc1ccc(F)cc1F	19952217	QOTRTPIWLWEWOD-UHFFFAOYSA-N	269.678	3.936	10	40	CHCB	
Cc1cccc(/C=C2/SC(=S)N(C(C)(C)C)C2=O)c1	18063989	JSZFULHWDJAYAI-FMIVXFBMSA-N	291.441	3.995	10	40	CHCB	
CCN(CC)c1ccc(-c2nc3cc(N)ccc3o2)cc1	156712	UUGRELPCLBJSST-UHFFFAOYSA-N	281.359	3.923	10	40	CHCB	
CN(C=O)c1c(F)cc(/N=N\c2ccccc2)cc1F	104061358	YUGYUVVWRJSGIU-ZCXUNETKSA-N	275.258	3.973	10	40	CHCB	
COc1ccc2c(Nc3ccc(N)cc3)ccnc2c1	64875349	VQXLXGMFPMMDTK-UHFFFAOYSA-N	265.316	3.569	10	40	CHCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@H]21	6971429	JVZHDZCWMJOBKX-HEHGZKQESA-N	293.326	3.816	10	40	CHCB	
Cc1cccc(C)c1-n1c(C)cc(/C=C\[N+](=O)[O-])c1C	409006255	IKCBNVYPDQVQCO-HJWRWDBZSA-N	270.332	3.958	10	40	CHCB	
Nc1ccc(CC(=O)Nc2ccc(Cl)cc2Cl)cc1	19267730	PFGJHBDSGNEUAB-UHFFFAOYSA-N	295.169	3.757	10	40	CHCB	
CCOC(=O)[C@H]1Nc2c(ccc(Cl)c2C)[C@H]2C=CC[C@@H]12	12138198	JNBOCINZSVUYDA-RWSFTLGLSA-N	291.778	3.665	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1ccc(C(C)C)cc1	12505643	KBDRSEIACOQQCX-UHFFFAOYSA-N	257.333	3.916	10	40	CHCB	
O=C(O)c1cc2c3c(c1)[C@@H]1C=CC[C@@H]1CN3C[C@@H]1CC=C[C@H]21	1030925	IMJRVLOUNFCYRI-CUFDPUGPSA-N	293.366	3.538	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccc(F)cc1	13575725	FVMRIOYMIOSPLQ-WJDWOHSUSA-N	295.317	3.544	10	40	CHCB	
Cc1cc(-n2c(C)cc(C(=O)O)c2C)ccc1Cl	223702256	UJACMLJOGASCOB-UHFFFAOYSA-N	263.724	3.754	10	40	CHCB	
Nc1sccc1C(=O)Nc1ccccc1C(F)(F)F	17009557	DJPPXWQUXNOZSM-UHFFFAOYSA-N	286.278	3.601	10	40	CHCB	
Oc1ccccc1CNc1cccc(OC(F)(F)F)c1	19965151	HAOGQVZILMNGBN-UHFFFAOYSA-N	283.249	3.903	10	40	CHCB	
Oc1ccc(Cl)cc1CNc1cc(F)cc(F)c1	19961945	NXQGJACJMIJCHG-UHFFFAOYSA-N	269.678	3.936	10	40	CHCB	
O=C(O)[C@@H]1Nc2c(ccc(Cl)c2Cl)[C@@H]2C=CC[C@H]12	58850628	RXJCVYQYFNNXFL-KEHGIVTQSA-N	284.142	3.532	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1ccccc1OC(C)C	57569196	DDAGJSUAFJDKKO-UHFFFAOYSA-N	273.332	3.580	10	40	CHCB	
CCOC(=O)[C@@H](/N=N/c1ccccc1)C(=O)c1ccccc1	100331475	DLECBBNFHIPMHB-MJWGMMHASA-N	296.326	3.585	10	40	CHCB	
CC(C)[C@H](c1ccccc1)N(C)C(=O)Cc1ccc(N)cc1	157728899	KHUGZJGAOBFWCJ-LJQANCHMSA-N	296.414	3.667	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccncc1)N2	5813792	KRECIDINTYZSHC-CKEIUWERSA-N	292.338	3.606	10	40	CHCB	
CCn1c(NC(=O)Nc2ccccc2)nc2ccccc21	27923281	XIOVYZGGXSKBEQ-UHFFFAOYSA-N	280.331	3.700	10	40	CHCB	
CCCN1c2cc(OC)c(CN)cc2C(C)=CC1(C)C	223796816	YFVDOMJFLDTZQQ-UHFFFAOYSA-N	274.408	3.566	10	40	CHCB	
COc1ccccc1/C=C1\C=C(c2cccs2)OC1=O	409051995	PHCGQNVDCDJITO-FMIVXFBMSA-N	284.336	3.738	10	40	CHCB	
S=C(NCc1ccccn1)Nc1ccc2ccccc2c1	20031034	BQSXXQWHOPVZPX-UHFFFAOYSA-N	293.395	3.721	10	40	CHCB	
CCN(CC)c1ccc(/C=C/c2cccc[n+]2C)c(OC)c1	4932987	ABNIXZPHXZZTEL-UHFFFAOYSA-N	297.422	3.536	10	40	CHCB	
CCCNCc1cc2c(cc1OC)N(C)C(C)(C)C=C2C	223821121	IZFPXSOEZBDPRR-UHFFFAOYSA-N	288.435	3.827	10	40	CHCB	
CN(C)c1ccc(/C=C2\C=C(c3cccs3)OC2=O)cc1	409053328	OMKZZHMHJPZIPZ-JLHYYAGUSA-N	297.379	3.795	10	40	CHCB	
Oc1cccc(Cl)c1CN[C@H]1CCOc2ccccc21	83551458	WCRKEJVMLXTAMK-AWEZNQCLSA-N	289.762	3.659	10	40	CHCB	
O=C(O)[C@@H]1Nc2cc(Cl)cc(Cl)c2[C@H]2C=CC[C@@H]21	3964220	CBCFDRNSQSSDPC-YVZVNANGSA-N	284.142	3.532	10	40	CHCB	
Cc1ccc(/N=N\c2c(C)nn(C(N)=S)c2C)c(C)c1	104112422	YMYQNESVVFFCCG-MSUUIHNZSA-N	287.392	3.624	10	40	CHCB	
COc1cc(O)ccc1/N=N/c1nc2ccccc2n1C	4726047	NVEWSJWWQSSDRX-ISLYRVAYSA-N	282.303	3.703	10	40	CHCB	
CCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21	572630	KQERGFGNNIWLDR-UHFFFAOYSA-N	265.360	3.789	10	40	CHCB	
c1ccc2nc(/N=N/c3cnc4ccccc4n3)cnc2c1	17175065	XORAHHZDNCUGAH-QURGRASLSA-N	286.298	3.988	10	40	CHCB	
CCN1CCC[C@@H]1c1ccc(-n2c(C)ccc2C)nc1	72216753	MXRHQRQTEOOCFX-MRXNPFEDSA-N	269.392	3.646	10	40	CHCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1ccncc1)[C@@H]1CC=C[C@H]21	6971444	JVZHDZCWMJOBKX-WOSRLPQWSA-N	293.326	3.816	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccccc1C(F)(F)F	9261710	BPGJTHYIJWQASI-UHFFFAOYSA-N	267.250	3.925	10	40	CHCB	
CCOc1cccc(CNc2cc(F)cc(F)c2)c1O	19961867	VDKRHMBSSXBXDC-UHFFFAOYSA-N	279.286	3.681	10	40	CHCB	
O=C(O)[C@@H]1Nc2c(Cl)ccc(Cl)c2[C@@H]2C=CC[C@H]12	35534070	QUGMMFYCLGONIK-PTZCXBDSSA-N	284.142	3.532	10	40	CHCB	
Oc1ccc(Cl)cc1CNc1ccc(F)c(F)c1	19918291	KAEWLANSDLTGGD-UHFFFAOYSA-N	269.678	3.936	10	40	CHCB	
CCCNCc1cc(C)n(-c2ccccc2C)c1C	223665145	VQABMJQQHLAGFN-UHFFFAOYSA-N	256.393	3.902	10	40	CHCB	
CCCC[C@H](CC)[C@@H]1NCCc2cc(O)c(O)cc21	7262051	WZELGCZLVTZCTN-ZBEGNZNMSA-N	263.381	3.501	10	40	CHCB	
Cc1nn(C(N)=S)c(C)c1/N=N/c1ccc(Cl)cc1	18116196	SBSVQKGKKVKZLR-FOCLMDBBSA-N	293.783	3.660	10	40	CHCB	
Cc1cc2c(n1-c1ccc(N)cc1)CC(C)(C)CC2=O	2561669	BJPFFRBIZXSRLW-UHFFFAOYSA-N	268.360	3.523	10	40	CHCB	
CCCn1cc2c3c(cccc31)[C@@H]1C=C(C)CN(C)[C@@H]1C2	1575221	BHVLXRUVIPEIKP-FUHWJXTLSA-N	280.415	3.951	10	40	CHCB	
CC(=O)Nc1cc(N)ccc1/N=N/c1ccc(C)cc1	4046773	SXIPEFSKWHENCS-VHEBQXMUSA-N	268.320	3.951	10	40	CHCB	
Oc1c(CN2CCCCCC2)cc(Cl)c2cccnc12	21486898	PKUYAMJDZNVBBJ-UHFFFAOYSA-N	290.794	3.970	10	40	CHCB	
CC(=O)c1cc(C)n(-c2ccc3sncc3c2)c1C	225008711	ORWUUJHJFWIVKJ-UHFFFAOYSA-N	270.357	3.906	10	40	CHCB	
CC(C)(C)c1ccccc1NC(=O)Cc1ccc(N)cc1	20185781	QOQSKNPOOHVTSB-UHFFFAOYSA-N	282.387	3.748	10	40	CHCB	
CC1=NC(=O)[C@@H](/N=N/c2ccccc2C)N1c1ccccc1	100554613	ADCMAEDYCWFJKR-QBNCKDSPSA-N	292.342	3.870	10	40	CHCB	
COc1cc(Cl)c(C)cc1NCc1ccccc1O	19904255	ZRLUKHAAALDVSY-UHFFFAOYSA-N	277.751	3.975	10	40	CHCB	
Cc1cc2c(cc1CN)[C@@H](C)CC(C)(C)N2C(C)C	223780200	JMLYREOFJVLMKZ-ZDUSSCGKSA-N	260.425	3.954	10	40	CHCB	
CCNCc1cc(C)n(-c2cc(C)ccc2C)c1C	223667267	NHRIQQGJBNMWKS-UHFFFAOYSA-N	256.393	3.820	10	40	CHCB	
Cc1cc(CO)c(C)n1-c1ccc(C(C)(C)C)cc1	8701686	MXTDBLXMMCUUBS-UHFFFAOYSA-N	257.377	3.884	10	40	CHCB	
CCC[C@H]1Nc2ccc(C(=O)O)cc2[C@H]2C=CC[C@@H]21	3880287	XFIGYHUNCNSWNJ-SGMGOOAPSA-N	257.333	3.639	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccc(C)c(Cl)c2)c1C	223702500	WEOXYGGEQJBEGA-UHFFFAOYSA-N	277.751	3.843	10	40	CHCB	
Oc1ccc(Cl)cc1CNCc1ccccc1Cl	19908290	WYSAXJGRHBBFIA-UHFFFAOYSA-N	282.170	3.989	10	40	CHCB	
COCCCNCc1cc(C)n(-c2ccc(C)cc2)c1C	113704328	MIJBONWUNHIFQD-UHFFFAOYSA-N	286.419	3.529	10	40	CHCB	
COCCCNCc1cc(C)n(-c2cccc(C)c2)c1C	223665965	OAKXTKMHYOQXDU-UHFFFAOYSA-N	286.419	3.529	10	40	CHCB	
CC(C)(C)c1ccccc1OCC(=O)Nc1ccc(N)cc1	19736820	OEOKEQBRCZAYFC-UHFFFAOYSA-N	298.386	3.584	10	40	CHCB	
COc1ccc(C2=C/C(=C\c3ccc(C)cc3)C(=O)O2)cc1	199921	NFVKRDVVTMOBTF-LFIBNONCSA-N	292.334	3.985	10	40	CHCB	
C[C@H](NCc1ccc(N(C)C)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2	100809828	YNJMJDGETDJAPG-ZDRJDWQYSA-N	272.436	3.667	10	40	CHCB	
CCc1ccc(/N=N/c2c(N)nn3c(C)cc(C)nc23)cc1	96191608	CNTGREAMTMRAMK-FMQUCBEESA-N	294.362	3.906	10	40	CHCB	
O=C1N=C(Nc2ccccc2)S/C1=C/C=C/c1ccco1	5375824	CYBHHBKAWPDSQN-QXAPVUDZSA-N	296.351	3.918	10	40	CHCB	
Cc1cc(Br)ccc1-n1c(C)cc(C=O)c1C	9261726	ZPDKHCXATPQUIO-UHFFFAOYSA-N	292.176	3.978	10	40	CHCB	
CCOC(=O)c1cc(C)n(-c2ccc(C)cc2)c1C	32918957	YFYVWGMFZWLSNW-UHFFFAOYSA-N	257.333	3.579	10	40	CHCB	
Nc1ccc(Cc2nc3ccc(F)cc3s2)cc1	91939571	YBPDXJHVBGQBDQ-UHFFFAOYSA-N	258.321	3.608	10	40	CHCB	
Oc1c(-c2nc3ccccc3[nH]2)sc2ncccc12	24927006	MIBLTULFDZNPPA-UHFFFAOYSA-N	267.313	3.545	10	40	CHCB	
Cc1ccc(/N=N/c2ccc(O)c(CO)c2)c(C)c1	70461648	ARVURPJUPXIKBP-WUKNDPDISA-N	256.305	3.917	10	40	CHCB	
CC(C)CCCCCCC(=O)NCc1ccc(O)c(O)c1	206864142	CHVITUBMXXIZHX-UHFFFAOYSA-N	293.407	3.711	10	40	CHCB	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1ccc(C)o1	4995357	GGJHWQVMPUEKOB-YBEGLDIGSA-N	280.327	3.703	10	40	CHCB	
Cc1cccc(/N=N/c2ccc(O)c(C(=O)O)c2)c1	70461630	MEXNGKZQTAGDCC-FOCLMDBBSA-N	256.261	3.814	10	40	CHCB	
CCN1c2cc(F)c(CNC)cc2C(C)=CC1(C)C	223798359	SWPRYYYUVUOOPX-UHFFFAOYSA-N	262.372	3.567	10	40	CHCB	
[N-]=[N+]=N[C@H](c1ccccc1)[S@@](=O)c1ccccc1	5217865	GUVIXLWWSZKIRN-SCLBCKFNSA-N	257.318	3.803	10	40	CHCB	
[N-]=[N+]=N[C@@H](c1ccccc1)[S@](=O)c1ccccc1	5217869	GUVIXLWWSZKIRN-ACJLOTCBSA-N	257.318	3.803	10	40	CHCB	
CCc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)cc1	6542774	ONQIIRIZDYPCCP-LCYFTJDESA-N	291.441	3.859	10	40	CHCB	
Cc1cc(NC(=O)c2ccc(-n3c(C)ccc3C)cc2)no1	9155376	CMJSKATVRZQKEK-UHFFFAOYSA-N	295.342	3.643	10	40	CHCB	
COCC(=O)Nc1ccc(/N=N/c2ccccc2)cc1	22844463	LGHFCNKDVMIHCN-ISLYRVAYSA-N	269.304	3.687	10	40	CHCB	
O=C1c2ccccc2C(=O)C1Oc1cccc2ccccc12	3151933	SGUPXTHNIPUFOG-UHFFFAOYSA-N	288.302	3.666	10	40	CHCB	
Cc1cccc(C)c1-n1c(C)cc(CCC(=O)O)c1C	57566561	WKALFKJHQXABRK-UHFFFAOYSA-N	271.360	3.728	10	40	CHCB	
COc1cccc(/N=N/c2cc(C=O)c(O)c(OC)c2)c1	70462002	VGPVCMDYWXUKCG-WUKNDPDISA-N	286.287	3.637	10	40	CHCB	
CCN(CC)c1ccc(CNC(=O)c2cccs2)cc1	79390159	KBBHXKUXODOWCA-UHFFFAOYSA-N	288.416	3.524	10	40	CHCB	
CC(C)n1c(CCC(=O)O)ccc1-c1ccccc1	559574	QBGUTQMFRWEQOX-UHFFFAOYSA-N	257.333	3.753	10	40	CHCB	
COc1ccc2nccc(Oc3ccc(N)cc3)c2c1	64875269	YCIPNVCZHXTDES-UHFFFAOYSA-N	266.300	3.618	10	40	CHCB	
C[C@H](NCc1ccc(N(C)C)cc1)c1ccccc1	5912045	KDFFNUSURATPTL-AWEZNQCLSA-N	254.377	3.603	10	40	CHCB	
Cc1ccc(O)c(CNc2cccc3cccnc23)c1	520698	RUCHCXVTCIWRSI-UHFFFAOYSA-N	264.328	3.861	10	40	CHCB	
CCCOC(=O)c1ccc(-n2c(C)ccc2C)cc1	4109184	AMCNDTAVJGUSGY-UHFFFAOYSA-N	257.333	3.661	10	40	CHCB	
CCn1c(NC(=O)Nc2cccc(F)c2)nc2ccccc21	27923381	AXXGAUFRQZSEQM-UHFFFAOYSA-N	298.321	3.839	10	40	CHCB	
CC(C)(C)N1C(=O)/C(=C/c2cccs2)SC1=S	6563333	FXZSKZQJBXOODJ-CLFYSBASSA-N	283.443	3.748	10	40	CHCB	
Nc1ccc(Cc2nnc(-c3ccccc3Cl)o2)cc1	19771884	HQUHUQOZGRKWRA-UHFFFAOYSA-N	285.734	3.563	10	40	CHCB	
COc1ccc([C@@H](C)NCc2cc(Cl)ccc2O)cc1	40477058	VLRZSQMWFMECCZ-LLVKDONJSA-N	291.778	3.905	10	40	CHCB	
Cc1ccccc1-n1c(C)cc(/C=C/C(=O)O)c1C	20285066	ZGZNKBDIWAHYFM-CMDGGOBGSA-N	255.317	3.500	10	40	CHCB	
[N-]=[N+]=NC[C@@H](O)c1ccc2c(c1)[nH]c1ccccc12	16951363	AXGJKSLNSMEISN-CQSZACIVSA-N	252.277	3.665	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccc(Cl)cc2F)c1C	223707122	WQMGNJODAFJFAZ-UHFFFAOYSA-N	281.714	3.673	10	40	CHCB	
COc1cccc(CNc2cccc(C)c2C)c1O	19964278	MICXNAGJWTZHDN-UHFFFAOYSA-N	257.333	3.630	10	40	CHCB	
O=C1Nc2ccccc2/C1=C/c1c[nH]c2ccccc12	12902549	XCGXAWJRNVHWAI-ZROIWOOFSA-N	260.296	3.661	10	40	CHCB	biogenic
CN(C)/N=N/c1c(-c2cccs2)n[nH]c1C(F)(F)F	18115525	OHBSWBPJBGUEEQ-BMRADRMJSA-N	289.286	3.717	10	40	CHCB	
CNCc1cc(C)n(-c2ccc(Cl)cc2C)c1C	223672457	WODGTMABBZBLGD-UHFFFAOYSA-N	262.784	3.775	10	40	CHCB	
Cc1cc(NCc2ccc(N(C)C)cc2)nn1CC(C)C	256051172	IAFCBXZWMNFKJE-UHFFFAOYSA-N	286.423	3.526	10	40	CHCB	
COc1ccc(NCc2cccc(OC)c2O)cc1Cl	257145	DWSMKWBGXIOLLE-UHFFFAOYSA-N	293.750	3.675	10	40	CHCB	
CC(=O)Nc1ccc(/N=N/N(C)c2ccccc2)cc1	17045400	LDJSXWRVIRMEAN-ISLYRVAYSA-N	268.320	3.780	10	40	CHCB	
CCCC1=NN(c2ccccc2)C(=O)/C1=C(/C)NC(C)(C)C	112106867	YXLRNBGZRLHYRX-SSZFMOIBSA-N	299.418	3.851	10	40	CHCB	
C[C@H](NCc1ccc(N(C)C)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2	100809839	YNJMJDGETDJAPG-AAJLLMFJSA-N	272.436	3.667	10	40	CHCB	
CCN1c2cc(OC)c(CNC)cc2[C@H](C)CC1(C)C	260726736	ZQTKLMLCQBCRTG-GFCCVEGCSA-N	276.424	3.527	10	40	CHCB	
COc1ccc(/N=N/Nc2cccc([N+](=O)[O-])c2)cc1	15080967	YTMRCCUGAICBHE-UHFFFAOYSA-N	272.264	3.714	10	40	CHCB	
O=C(O)/C=C/C(=O)Nc1ccc(/N=N\c2ccccc2)cc1	100450247	SUHCFASZEVEUDG-JHCJNROZSA-N	295.298	3.681	10	40	CHCB	
Cc1nc(N(C)C)nc(O)c1/N=N\c1ccc(Cl)cc1	104219796	CLOMLLBNHOQSGP-ZCXUNETKSA-N	291.742	3.625	10	40	CHCB	
Cc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)c(C)c1	48252492	WQRYOYGABAHECY-JYRVWZFOSA-N	291.441	3.913	10	40	CHCB	
Cc1ccc(C2=C/C(=C/c3cccc(O)c3)C(=O)O2)cc1	5968244	YBDKUNVZCCEADY-DHDCSXOGSA-N	278.307	3.682	10	40	CHCB	
Cc1ccc(C2=C/C(=C\c3ccc(O)cc3)C(=O)O2)c(C)c1	409059810	XMRWSGREEHBBTP-XNTDXEJSSA-N	292.334	3.990	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(C)C	21517923	ZXNWMCNCUKIPMN-UHFFFAOYSA-N	257.333	3.916	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccncc1)N2	33930918	KRECIDINTYZSHC-CPUCHLNUSA-N	292.338	3.606	10	40	CHCB	
CCOC(=O)[C@H](C)n1c(C)ccc1-c1ccccc1	95951479	ZZHYVWSJWKCMDU-ZDUSSCGKSA-N	257.333	3.588	10	40	CHCB	
CCn1cnc2cc(NCc3cccc(OC)c3)ccc21	423348	USEWHERZPTXCSZ-UHFFFAOYSA-N	281.359	3.677	10	40	CHCB	
COc1ccc(/N=N/c2cc(OC)c(N)cc2OC)cc1	100405401	KMJBPEQRGGCBKU-ISLYRVAYSA-N	287.319	3.710	10	40	CHCB	
COc1cc(/N=N/c2cccc(C)c2)cc(CO)c1O	70461661	RNOIYOSRIHFMBX-WUKNDPDISA-N	272.304	3.617	10	40	CHCB	
CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2[C@@H](C)C(=O)O	223829430	RWGNQEMECDRHFX-NEPJUHHUSA-N	291.391	3.651	10	40	CHCB	
CCCn1c(CCC(=O)O)ccc1-c1ccccc1	559575	HIMYEWHKTGBNCH-UHFFFAOYSA-N	257.333	3.582	10	40	CHCB	
O=C(O)c1cc(/N=N/c2ccccc2F)ccc1O	70461931	PZJCTFZHLYMKNZ-FOCLMDBBSA-N	260.224	3.645	10	40	CHCB	
CC1=CC(C)(C)N(C(C)C)c2cc(F)c(CN)cc21	223796498	VCMPSQYEWQQSPB-UHFFFAOYSA-N	262.372	3.695	10	40	CHCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1cccnc1)[C@H]1CC=C[C@H]21	6971426	ONRXHCRKLSTGBW-HEHGZKQESA-N	293.326	3.816	10	40	CHCB	
COc1cc(/N=N/c2ccccc2F)cc(C=O)c1O	70461986	ZKEYUCZNLMNAMV-WUKNDPDISA-N	274.251	3.768	10	40	CHCB	
CCc1ccc(NCc2cccc(OC)c2O)cc1	397811	UQZQVINSOOJRKA-UHFFFAOYSA-N	257.333	3.575	10	40	CHCB	
Cc1n[n+]2c(O)c(-c3ccccc3)sc2c2ccccc12	12176695	UPZYFIGBAAKIFS-UHFFFAOYSA-O	293.371	3.716	10	40	CHCB	
Oc1ccccc1CNc1ccc(OC(F)(F)F)cc1	2549257	WIIYVZYUDQESBD-UHFFFAOYSA-N	283.249	3.903	10	40	CHCB	
O=C(O)[C@@H]1Nc2cc(Cl)cc(Cl)c2[C@H]2C=CC[C@H]21	2989290	CBCFDRNSQSSDPC-JOAULVNJSA-N	284.142	3.532	10	40	CHCB	
O=[N+]([O-])c1c(O)c(O)c2ccccc2c1Nc1ccccc1	35375818	PKEWTEZULMXMKS-UHFFFAOYSA-N	296.282	3.903	10	40	CHCB	
CCCCN1C(=O)/C(=C\c2cccc(C)c2)SC1=S	9188391	DNUKWOPHRGPLIB-JLHYYAGUSA-N	291.441	3.996	10	40	CHCB	
C[C@@H](NCc1ccc(N(C)C)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2	100809844	YNJMJDGETDJAPG-GFOCRRMGSA-N	272.436	3.667	10	40	CHCB	
Cc1cc(C(C)(C)C)c(OC(=O)C=[N+]=[N-])c(C(C)(C)C)c1	6661775	JWOHWTRHFIOQSH-UHFFFAOYSA-N	288.391	3.796	10	40	CHCB	
CC(C)(C)C1=C[C@]2(C(C)(C)C)C(=O)C(=O)[C@H]1[C@H]1C=C[C@@H]12	101048615	UBZKUXJIQQXWAG-WVPLEHFKSA-N	272.388	3.575	10	40	CHCB	
c1ccc2c(c1)CCc1ccccc1C2=C1CCNCC1	967388	WODOUWGGUWAIBD-UHFFFAOYSA-N	275.395	3.971	10	40	CHCB	
COc1ccc(-c2nc(-c3ccc(O)c(O)c3)cs2)cc1	14180639	XCXGTBIMEMTBNK-UHFFFAOYSA-N	299.351	3.897	10	40	CHCB	
CN(C=O)c1c(F)cc(/N=N/c2ccccc2)cc1F	17888010	YUGYUVVWRJSGIU-ISLYRVAYSA-N	275.258	3.973	10	40	CHCB	
CCc1ccc2ncc3c(O)c(C(=O)OC)sc3c2c1	62719701	LHQUYOFBOFFONC-UHFFFAOYSA-N	287.340	3.504	10	40	CHCB	
O=C1/C(=C\c2ccoc2)SC(=S)N1c1ccccc1	408962981	WRXTWICRQFFVPK-XYOKQWHBSA-N	287.365	3.685	10	40	CHCB	
COc1cccc(/C=C2\C=C(c3cccs3)OC2=O)c1	409053515	YZPIODZKYYTUGP-XYOKQWHBSA-N	284.336	3.738	10	40	CHCB	
CC(=O)Oc1cccc(/N=N\c2cccc(OC(C)=O)c2)c1	100367869	HNXFZJCGUXDPLT-ZCXUNETKSA-N	298.298	3.953	10	40	CHCB	
COc1cccc(-n2c(C)ccc2-c2cccnc2)c1	199766617	CKTIQHXKOLOWOE-UHFFFAOYSA-N	264.328	3.856	10	40	CHCB	
CCCCN(C)Cc1cc(Cl)cc(Cl)c1O	32538749	GYWWYEJEUIADAF-UHFFFAOYSA-N	262.180	3.931	10	40	CHCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccncc1)N2	58850961	WQQOKRCDQDXBDA-KEYYUXOJSA-N	293.326	3.816	10	40	CHCB	
COc1cccc(-n2c(C)cc(CNCC(C)C)c2C)c1	223674378	AENKURHFMOKDOM-UHFFFAOYSA-N	286.419	3.848	10	40	CHCB	
Oc1ccc(Br)cc1CNC1CCCCC1	1594248	OMAUNCJYYFVHSX-UHFFFAOYSA-N	284.197	3.577	10	40	CHCB	
O=C1C(=O)c2c(ccc3ccccc23)-c2ccccc21	1680760	HZGMNNQOPOLCIG-UHFFFAOYSA-N	258.276	3.886	10	40	CHCB	biogenic,in-vitro
CCCN1C(=O)/C(=C(\C)c2ccc(F)cc2)SC1=S	54360644	AEOGSFRYUOWREL-XFXZXTDPSA-N	295.404	3.827	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(F)cc1	100147985	LUYIXTPIDRUCSX-LFIBNONCSA-N	280.302	3.632	10	40	CHCB	
CCN1CCC[C@H]1c1cccnc1-n1c(C)ccc1C	72216814	WUNGATDUKSCQFP-INIZCTEOSA-N	269.392	3.646	10	40	CHCB	
O=C(O)/C=C\C(=O)Nc1ccc(N=Nc2ccccc2)cc1	254445742	SUHCFASZEVEUDG-HNYIIJDWSA-N	295.298	3.681	10	40	CHCB	
CCN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S	2308252	KNCDVMKWYVOGIS-YFHOEESVSA-N	283.805	3.561	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccccc1N1CCCC1	8701903	BCWDEBXZXAVZRJ-UHFFFAOYSA-N	268.360	3.507	10	40	CHCB	
CC(C)c1ccc(NC(=O)Cc2ccc(N)cc2)cc1	19275290	WROQYRAHJUJRSJ-UHFFFAOYSA-N	268.360	3.573	10	40	CHCB	
Oc1ccccc1C1=NNC2(CCCCCCC2)S1	3157856	SCPCDPVCQKQHDW-UHFFFAOYSA-N	276.405	3.831	10	40	CHCB	
CC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1	19891837	OSUFRGXKNGENED-UHFFFAOYSA-N	290.794	3.826	10	40	CHCB	
CC(C)CN1C(=O)/C(=C/c2ccccc2)SC1=S	2707132	VZTKEXBFSNMRDC-WQLSENKSSA-N	277.414	3.544	10	40	CHCB	
Cc1ccc2c(c1)-c1cc(C)nn1[C@H](c1ccccc1O)N2	4458707	CMKUAZTXKPWFGK-GOSISDBHSA-N	291.354	3.845	10	40	CHCB	
Oc1ccccc1CN(CCc1ccncc1)C1CCCC1	95395084	HJOAKECDULACAF-UHFFFAOYSA-N	296.414	3.775	10	40	CHCB	
CCOc1cccc(CNc2ccc(F)cc2C)c1O	19961169	HSODXDNPESKGIX-UHFFFAOYSA-N	275.323	3.851	10	40	CHCB	
COc1ccc(O)c(/N=N/c2nc3ccccc3n2C)c1	4726049	WXMIOYLNFCQPIY-ISLYRVAYSA-N	282.303	3.703	10	40	CHCB	
Brc1cccc(/N=N/N2CCCC2)c1	1651068	RLMAGAFYARQADS-OUKQBFOZSA-N	254.131	3.544	10	40	CHCB	
CN(C)c1ccc(/C=C/C2=[N+](C)c3ccccc3C2)cc1	1663983	FZRRGZZSZJVYRX-UHFFFAOYSA-N	277.391	3.737	10	40	CHCB	
COc1ccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)cc1	12630554	JGOTVAXIWAWIIS-LFIBNONCSA-N	292.334	3.985	10	40	CHCB	
Cc1cccc(C)c1/N=N/c1ccc(O)c(CO)c1	70461650	AUEZBRKLKDPNKI-WUKNDPDISA-N	256.305	3.917	10	40	CHCB	
O=C(O)CCC(=O)Nc1ccc(/N=N\c2ccccc2)cc1	100834494	ZTLZLRBHKYPFDR-HNENSFHCSA-N	297.314	3.905	10	40	CHCB	
CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S	1446628	AYRUPMJEWWBSGQ-YFHOEESVSA-N	283.805	3.561	10	40	CHCB	
Cc1cc2c(n1-c1cccc(F)c1)C[C@@H](C)CC2=O	2512780	OZYJRQPBXSWQFN-SNVBAGLBSA-N	257.308	3.690	10	40	CHCB	
Cc1cccc(NC2=NC(=O)/C(=C\c3ccco3)S2)c1	7163854	YWURQFLNIAZBBZ-UKTHLTGXSA-N	284.340	3.670	10	40	CHCB	
CC1=CC(C)(C)N(C)c2ccc(/C=C\[N+](=O)[O-])cc21	208442308	XWEQLTIXRFDLOD-FPLPWBNLSA-N	258.321	3.566	10	40	CHCB	
Oc1cc(-n2cccc2)ccc1-c1nc2ccccc2o1	226281865	DVDJGLUKYXMRPN-UHFFFAOYSA-N	276.295	3.991	10	40	CHCB	
COc1cc(/N=N/c2cccc(C)c2)cc(C=O)c1O	70461664	AXBFEUPTSTWSDI-WUKNDPDISA-N	270.288	3.937	10	40	CHCB	
CCCN1CCc2ccccc2[C@@H]1Cc1ccc(O)c(O)c1	31720166	BVFYRHOPIDAJOR-KRWDZBQOSA-N	297.398	3.650	10	40	CHCB	
CC(C)CCc1ccc(CO)n1Cc1ccc(F)cc1	226025294	HVRWEVNIUFEHAC-UHFFFAOYSA-N	275.367	3.756	10	40	CHCB	
CC(C)c1ccc(NC(=S)NCc2ccccn2)cc1	7526124	OFEPAXZPHQPHBX-UHFFFAOYSA-N	285.416	3.692	10	40	CHCB	
CCN(CC)c1ccc(CNC(=O)c2ccsc2)cc1	55091591	AOWZTWAJFHSHDS-UHFFFAOYSA-N	288.416	3.524	10	40	CHCB	
CC(=O)c1cc(C)n(-c2ccc(C)c([N+](=O)[O-])c2)c1C	98086991	MMQMGLSGYFAUEC-UHFFFAOYSA-N	272.304	3.513	10	40	CHCB	
CC(C)[C@@H](c1ccccc1)N(C)C(=O)Cc1ccc(N)cc1	157728819	KHUGZJGAOBFWCJ-IBGZPJMESA-N	296.414	3.667	10	40	CHCB	
CCN1c2cc(OC)c(CNC)cc2[C@@H](C)CC1(C)C	223783831	ZQTKLMLCQBCRTG-LBPRGKRZSA-N	276.424	3.527	10	40	CHCB	
Oc1ccccc1CNc1cnc2ccccc2c1	554932	QCZIEZJEEBXKTM-UHFFFAOYSA-N	250.301	3.553	10	40	CHCB	
CN(C)c1ccc(CNC2CCCCCCC2)cc1	6871500	MJIPJPODZAUUQW-UHFFFAOYSA-N	260.425	3.955	10	40	CHCB	
Oc1ccc(/N=N/c2nnc(-c3cccnc3)s2)cc1	4474616	BDOVLVHQZRHUEE-BMRADRMJSA-N	283.316	3.721	10	40	CHCB	
C[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)C3CC3)cc2)C1	225384795	WQMZAECAPOWBJE-ZIAGYGMSSA-N	286.419	3.510	10	40	CHCB	
CCNCc1cc(C)n(-c2ccccc2Cl)c1C	223670240	PDRKGRXQRHODIX-UHFFFAOYSA-N	262.784	3.857	10	40	CHCB	
CCCN1c2ccc(CNC)cc2[C@H](C)CC1(C)C	260722399	OIDBRPIGGCXZJY-CYBMUJFWSA-N	260.425	3.908	10	40	CHCB	
Nc1ccc(Cc2nc3cc4ccccc4cc3[nH]2)cc1	801229	TYKIKQYJBYCZDB-UHFFFAOYSA-N	273.339	3.889	10	40	CHCB	
COc1cccc([C@H]2CCNc3ccccc3N2)c1	6733614	XREDPYWOUGGAIR-CQSZACIVSA-N	254.333	3.664	10	40	CHCB	
CCc1ccc(-n2c(C)cc(/C=C/C(=O)O)c2C)cc1	20284555	NJWWGAOVMFUPRE-JXMROGBWSA-N	269.344	3.754	10	40	CHCB	
NCCCCN1c2ccccc2Oc2ccccc21	85385229	ZHTDJZMGTSAEJX-UHFFFAOYSA-N	254.333	3.669	10	40	CHCB	
CCCn1cc2c3c(cccc31)[C@H]1C=C(C)CN(C)[C@@H]1C2	5139236	BHVLXRUVIPEIKP-SJLPKXTDSA-N	280.415	3.951	10	40	CHCB	
O=C(C(=O)c1cccc2ccccc12)c1ccccc1	3844986	TWEUELVHXATZHE-UHFFFAOYSA-N	260.292	3.905	10	40	CHCB	biogenic
COc1ccc([C@@H]2CCNc3ccccc3N2)cc1	6733617	POEVZLDQHFVKQX-AWEZNQCLSA-N	254.333	3.664	10	40	CHCB	
COc1ccc(C2=C/C(=C\c3ccccc3)C(=O)O2)cc1	33294194	ABWAZZJSNSXAFO-RVDMUPIBSA-N	278.307	3.677	10	40	CHCB	
COc1ccccc1-n1c(C)cc(CNCC(C)C)c1C	113704210	DIBONLCHSLLFLA-UHFFFAOYSA-N	286.419	3.848	10	40	CHCB	
Cc1ccc(-c2ccccn2)n1-c1ccc(N(C)C)cc1	228928173	SHJIGTHEAXKGJQ-UHFFFAOYSA-N	277.371	3.914	10	40	CHCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1ccncc1)[C@H]1CC=C[C@@H]21	409152725	JVZHDZCWMJOBKX-DVOMOZLQSA-N	293.326	3.816	10	40	CHCB	
O=C(C(=O)c1ccc2ccccc2c1)c1ccccc1	3844983	QPNUYUBATRFUSC-UHFFFAOYSA-N	260.292	3.905	10	40	CHCB	biogenic
Cc1cc(C)c(/N=N/c2nc[nH]c2[N+](=O)[O-])c(C)c1	4476841	UFPRICZLTGYUDQ-FOCLMDBBSA-N	259.269	3.659	10	40	CHCB	
C[C@H]1CC(C)(C)N(C)c2cc(Cl)c(CN)cc21	223780499	XOSYOPWNVAKQQH-VIFPVBQESA-N	252.789	3.521	10	40	CHCB	
Cc1ccc(-n2c(C)cc(/C=C/[N+](=O)[O-])c2C)cc1C	409008281	VAEVYMLAGSJRKA-BQYQJAHWSA-N	270.332	3.958	10	40	CHCB	
Cc1ccc(C)c(C2=C/C(=C\c3ccc(O)cc3)C(=O)O2)c1	409054819	VQPYSFKBJOXONF-XNTDXEJSSA-N	292.334	3.990	10	40	CHCB	
CC1=C/C(=C/c2ccc(-c3ccccc3)o2)C(=O)O1	506610	UTBAPEGZSLIAJG-RAXLEYEMSA-N	252.269	3.791	10	40	CHCB	
COc1cccc([C@@H]2CCNc3ccccc3N2)c1	6733613	XREDPYWOUGGAIR-AWEZNQCLSA-N	254.333	3.664	10	40	CHCB	
CC(C)(C)c1ccc(OCC(=O)Nc2ccc(N)cc2)cc1	19736640	NPDIQSCLGFUYTJ-UHFFFAOYSA-N	298.386	3.584	10	40	CHCB	
CCc1cccc(NCc2cccc(OC)c2O)c1	19962172	AOLTUAFTBXVUNX-UHFFFAOYSA-N	257.333	3.575	10	40	CHCB	
CCc1ccc(CNCc2cc(Cl)ccc2O)cc1	40477032	WYZMCOKATRQIPJ-UHFFFAOYSA-N	275.779	3.898	10	40	CHCB	
CNCc1ccc2c(c1)[C@H](C)CC(C)(C)N2C(C)C	223782343	NOXNQHFXRDBTBP-CYBMUJFWSA-N	260.425	3.907	10	40	CHCB	
[N-]=[N+]=NCc1nc2ccc(Cl)cn2c1Br	4114747	OBVKZOBSHZVBPH-UHFFFAOYSA-N	286.520	3.561	10	40	CHCB	
O=C1OC(c2cccs2)=C/C1=C\c1ccc([N+](=O)[O-])cc1	409051220	BXCGIJVBPJZYAI-DHZHZOJOSA-N	299.307	3.638	10	40	CHCB	
CCOc1ccc(-n2c(C)cc(/C=C/[N+](=O)[O-])c2C)cc1	6935007	FSGRLPLCYNVSAF-MDZDMXLPSA-N	286.331	3.740	10	40	CHCB	
Nc1ccc(Cc2nc(-c3ccc(Cl)cc3)no2)cc1	19772005	PDKKDKXGURDHRW-UHFFFAOYSA-N	285.734	3.563	10	40	CHCB	
Cc1ccc(-c2cccnc2)n1-c1ccc(N(C)C)cc1	228926380	BZTUXSCRBSOBLC-UHFFFAOYSA-N	277.371	3.914	10	40	CHCB	
Cc1ccc(C2=C/C(=C\c3ccccc3)C(=O)O2)cc1	4832541	CHAKHJKCGWRYNM-LFIBNONCSA-N	262.308	3.976	10	40	CHCB	
CCOc1ccc(-n2c(C)cc(C=O)c2C)cc1OCC	19806614	GYZGVCCIXVKPGS-UHFFFAOYSA-N	287.359	3.704	10	40	CHCB	
COc1cc(/N=N/c2ccccc2)c(OC)cc1N	100372176	WAMNCBOYTXKHGN-WUKNDPDISA-N	257.293	3.701	10	40	CHCB	
CCN(CC)c1ccc(-c2nc3ncccc3o2)cc1	216880195	YUHAXMWQMCBLJJ-UHFFFAOYSA-N	267.332	3.736	10	40	CHCB	
O=C(O)c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@@H]21	222386202	IMJRVLOUNFCYRI-AYRXBEOTSA-N	293.366	3.538	10	40	CHCB	
CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(F)cc1	16121558	AXODKVOQZNTFNZ-YBEGLDIGSA-N	298.292	3.771	10	40	CHCB	
CCN1c2cc(C)c(CNC)cc2C(C)=CC1(C)C	223797549	RDELNFUOFBCTQV-UHFFFAOYSA-N	258.409	3.736	10	40	CHCB	
Cc1ccc2n1-c1ccccc1CN1C[C@H](C)S[C@@H]21	260746678	KENBZANUNAKUSF-LRDDRELGSA-N	270.401	3.735	10	40	CHCB	
CC(=O)Nc1ccc(/N=N\c2ccc(N)cc2)cc1	100369036	IUIGWRKKAZAXHF-ZCXUNETKSA-N	254.293	3.643	10	40	CHCB	
O=c1sc(/N=N/c2ccccc2)nn1-c1ccccc1	100495277	INGRSNVOVGHHJA-FOCLMDBBSA-N	282.328	3.709	10	40	CHCB	
CCOc1cccc(CN[C@H](C)c2ccccc2)c1O	19878311	XTCVGLGZCBBRJV-CYBMUJFWSA-N	271.360	3.642	10	40	CHCB	
Cc1cccc(-n2c(C)cc(/C=C/[N+](=O)[O-])c2C)c1C	409006020	HADSRRHPPHEELL-CMDGGOBGSA-N	270.332	3.958	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccc(N2CCCC2)cc1	8701900	KYQBDYOADFNHRI-UHFFFAOYSA-N	268.360	3.507	10	40	CHCB	
Cc1ccc(C)c(C2=C/C(=C\c3ccco3)C(=O)O2)c1	33303432	BJDPMCRWITWRPC-UKTHLTGXSA-N	266.296	3.878	10	40	CHCB	
CC1=CC(C)(C)N(C)c2ccc(CNC(C)C)cc21	223821340	NCCKCBGDPRNFKL-UHFFFAOYSA-N	258.409	3.816	10	40	CHCB	
O=C1c2ccccc2C(=O)[C@H]2CC3=C(CC=CC3)C[C@H]12	18068190	ZFQFUGSILVTWHZ-HOTGVXAUSA-N	264.324	3.738	10	40	CHCB	
CN(C)Cc1cc(C(C)(C)C)cc(Br)c1O	1706324	HNKDNHXOESLWFE-UHFFFAOYSA-N	286.213	3.514	10	40	CHCB	
c1coc(-c2nc(-c3ccc(-n4cccc4)cc3)no2)c1	4623234	MHRMFTAZBTVJFV-UHFFFAOYSA-N	277.283	3.787	10	40	CHCB	
Cc1cc2c(n1-c1cc(F)cc(F)c1)C[C@@H](C)CC2=O	2512778	QAUFIVFJUQKMSM-SECBINFHSA-N	275.298	3.829	10	40	CHCB	
Cc1ccc(C)c(/N=N\c2c(C)nc(N)nc2C)c1	16930774	PYXZRAISPHEZEF-HNENSFHCSA-N	255.325	3.708	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccccc2C(F)(F)F)c1C	223714213	QFEKVPCKUPQFFJ-UHFFFAOYSA-N	297.276	3.900	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(OC(=O)c2ccco2)cc1	408739036	RVSHOLJPOZEBFA-UHFFFAOYSA-N	281.311	3.906	10	40	CHCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1ccccn1)N2	107174549	GAONAQSHBSAABK-PBFPGSCMSA-N	293.326	3.816	10	40	CHCB	
Cc1[nH]c(=N)sc1/N=N\c1ccc(Cl)cc1	104128579	FYYDAMCPSFBFAE-PFONDFGASA-N	252.730	3.933	10	40	CHCB	
COc1cc(/N=N/c2ccccc2Cl)cc(CO)c1O	70461988	RXCUWUITJNKEEF-WUKNDPDISA-N	292.722	3.962	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccccc1OC(C)C	223710892	OFZREHACPVVNRA-UHFFFAOYSA-N	257.333	3.694	10	40	CHCB	
Cc1ccc(C)c(NC2=NC(=O)/C(=C/c3ccco3)S2)c1	59459441	XVFDJGYDDGDXFC-ZROIWOOFSA-N	298.367	3.979	10	40	CHCB	
COc1ccc([C@H]2CCNc3ccccc3N2)cc1	6733621	POEVZLDQHFVKQX-CQSZACIVSA-N	254.333	3.664	10	40	CHCB	
Oc1ccc(Cl)cc1CNc1ccc(F)cc1	19942311	BQJXUWHLSZVTFJ-UHFFFAOYSA-N	251.688	3.797	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccc(N2CCCCC2)cc1	8701899	FIRQLHCJRMTXOT-UHFFFAOYSA-N	282.387	3.897	10	40	CHCB	
COc1cc(/C=C2\C=C(c3ccccc3)OC2=O)ccc1C	451566	ZBVUKIHEROKRTR-MHWRWJLKSA-N	292.334	3.985	10	40	CHCB	
S=C1NCCc2ccc(Cl)cc2[C@@H]1c1ccccc1	8685909	OJXDNSYFROETQC-HNNXBMFYSA-N	287.815	3.945	10	40	CHCB	
Nc1nn2cc3c(nc2c1/N=N/c1ccccc1)CCCC3	16958963	FEXYONFCBCUPRX-FMQUCBEESA-N	292.346	3.606	10	40	CHCB	
Nc1ccc(NC(=O)c2cc(Cl)cc(Cl)c2)cc1	19736807	JLUPCCGHHJIEHC-UHFFFAOYSA-N	281.142	3.828	10	40	CHCB	
O=C1OC(c2cccs2)=C/C1=C\c1ccsc1	409051014	GTAAVJJPEAGBBI-UXBLZVDNSA-N	260.339	3.791	10	40	CHCB	
Cc1ccc(C2=C/C(=C\c3ccccc3O)C(=O)O2)cc1C	409055348	YUIYZZPEBCMTSQ-MHWRWJLKSA-N	292.334	3.990	10	40	CHCB	
COc1ccc(/C=C2\C=C(c3cccs3)OC2=O)cc1	409052104	IGPLZGGYFSXAIU-FMIVXFBMSA-N	284.336	3.738	10	40	CHCB	
CC(C)n1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	1578556	GPCOFUCNWMIGSE-UHFFFAOYSA-N	289.334	3.794	10	40	CHCB	
CCCN1C(=O)/C(=C/c2ccc(C)s2)SC1=S	6204423	HAXAOXCSKXGXMB-YFHOEESVSA-N	283.443	3.668	10	40	CHCB	
CC1=NN(c2ccc(C)cc2)C(=O)[C@H]1/N=N/c1ccccc1	100529959	DIQFUYYHJYASOD-RUNIHZNKSA-N	292.342	3.870	10	40	CHCB	
CC(=O)Nc1ccc(/N=N/c2ccccc2)cc1[N+](=O)[O-]	17859893	TZTUKWOLPSCNFN-WUKNDPDISA-N	284.275	3.969	10	40	CHCB	
CN(C)c1ccc(/C=C2\C=Cc3cc(N)ccc32)cc1	36382740	JNKNFYDEJSLCJR-SDNWHVSQSA-N	262.356	3.902	10	40	CHCB	
Fc1ccc(-n2ccc(CSc3nccs3)n2)cc1	84421996	FZOUIFOKKNNYTJ-UHFFFAOYSA-N	291.376	3.760	10	40	CHCB	
CCNCc1cc2c(cc1F)N(CC)C(C)(C)C=C2C	223800447	NUZSVGUPNSYVAA-UHFFFAOYSA-N	276.399	3.957	10	40	CHCB	
CC(C)c1ccc(O[C@H](C)C(=O)Nc2ccc(N)cc2)cc1	19736672	WDNHQOOGFPKEOV-CYBMUJFWSA-N	298.386	3.798	10	40	CHCB	
O=[N+]([O-])c1cc2c3c(c1)[C@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@H]21	4981454	FTLXFUPUXCNGKF-UXOAXIEHSA-N	294.354	3.748	10	40	CHCB	
CCOc1ccc(-n2c(C)cc(/C=C/C(=O)O)c2C)cc1	21951368	UBOUEOBCYLTGJM-BJMVGYQFSA-N	285.343	3.591	10	40	CHCB	
CCCCN1C(=O)/C(=C/Nc2ccccc2)SC1=S	100176565	ATPNYYBNSLRFIZ-BENRWUELSA-N	292.429	3.600	10	40	CHCB	
CCCc1ccc(C(=O)C2C(=O)c3ccccc3C2=O)cc1	105629262	SBUWQOMEVBEOAF-UHFFFAOYSA-N	292.334	3.517	10	40	CHCB	
Cc1nc(N)sc1-c1csc(Nc2ccccc2)n1	4030270	ZVXHXOUWEKSRTE-UHFFFAOYSA-N	288.401	3.901	10	40	CHCB	aggregator
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1ccc(F)cc1	83065	DUVZGPXJTLNDRJ-GZTJUZNOSA-N	294.329	3.940	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1sccc1C	13114039	XXTJSVNFZJOVEY-UVTDQMKNSA-N	282.368	3.863	10	40	CHCB	
O=C1OC(c2cccs2)=C/C1=C\c1ccccc1	208077958	SGJKWFZCVLALHJ-FMIVXFBMSA-N	254.310	3.729	10	40	CHCB	
S=C1NCCc2ccccc2[C@H]1c1ccccc1Cl	8829001	NLOAXZFZIURKOM-HNNXBMFYSA-N	287.815	3.945	10	40	CHCB	
Cc1cccc(/C=C/c2c[nH]c3ccc(F)cc23)[n+]1C	9169375	IXLVCJIWWNDWJR-UHFFFAOYSA-O	267.327	3.610	10	40	CHCB	
Cc1ccc(C)c(-n2c(C)cc(CCC(=O)O)c2C)c1	57566560	MUUBCZJLWYLUAT-UHFFFAOYSA-N	271.360	3.728	10	40	CHCB	
Cc1cc(C)c(C)c(C(=O)C(=O)c2ccccc2)c1	1710976	IWIYXKPGWSLBPI-UHFFFAOYSA-N	252.313	3.677	10	40	CHCB	
O=C1/C(=C/c2cccs2)SC(=S)N1C1CCCC1	2450344	LJBUIDQWTFVPKO-FLIBITNWSA-N	295.454	3.892	10	40	CHCB	
CC(C)(C)OC(=O)NCCCCCCCN=[N+]=[N-]	701723076	HXJQRBMGJHRJCL-UHFFFAOYSA-N	256.350	3.772	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccc(F)c(Cl)c2)c1C	223714923	HWNLDXLRCBISCY-UHFFFAOYSA-N	281.714	3.673	10	40	CHCB	
CC(C)(C)N1C(=O)/C(=C\c2cccs2)SC1=S	5371604	FXZSKZQJBXOODJ-VQHVLOKHSA-N	283.443	3.748	10	40	CHCB	
CCN1c2ccc(/C=C\[N+](=O)[O-])cc2C(C)=CC1(C)C	208513843	UCCDZDACGQKFOT-HJWRWDBZSA-N	272.348	3.956	10	40	CHCB	
CCOc1cccc(CNc2cccc(CC)c2)c1O	19962170	OXVZFWQAFMCBBZ-UHFFFAOYSA-N	271.360	3.965	10	40	CHCB	
CC(C)N1c2cc(F)c(CN)cc2[C@H](C)CC1(C)C	260717137	ILKFMFPLHWLVDG-LLVKDONJSA-N	264.388	3.785	10	40	CHCB	
CC[n+]1ccc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1	4272054	ZLKWXZQZCOEHJJ-UHFFFAOYSA-N	279.407	3.787	10	40	CHCB	
Nc1ccc(Cc2nnc(-c3cccc(Cl)c3)o2)cc1	19771883	FENLHDBGXIQNDC-UHFFFAOYSA-N	285.734	3.563	10	40	CHCB	
CCN1c2cc(F)c(CNC)cc2[C@@H](C)CC1(C)C	223783431	NNYZIOWLYBVFRX-NSHDSACASA-N	264.388	3.657	10	40	CHCB	
COc1ccc(N2Cc3cc(C)c(C)cc3C2)c(OC)c1	479800	XGNDXOSXDZOHFW-UHFFFAOYSA-N	283.371	3.841	10	40	CHCB	
Cc1cccc(-n2c(C)cc(/C=C/C(=O)O)c2C)c1C	21952126	USUUYGQOIPZCER-CMDGGOBGSA-N	269.344	3.809	10	40	CHCB	
Nc1ccc(OCc2cccc(Br)c2)cc1	22217546	URUXBDVSGYSTGN-UHFFFAOYSA-N	278.149	3.610	10	40	CHCB	
CCCN1C(=O)/C(=C/C=C\c2ccccc2)SC1=S	96505033	NBTBBGSMTRCBQS-APPVOSCISA-N	289.425	3.854	10	40	CHCB	
CCCNCc1cc(C)n(-c2ccccc2OC)c1C	223674001	PTDVZHWPKKHYFP-UHFFFAOYSA-N	272.392	3.602	10	40	CHCB	
S=C1CCN(Cc2ccccc2)c2ccccc2N1	4004786	NKSXKIMLPQFLEX-UHFFFAOYSA-N	268.385	3.836	10	40	CHCB	
Cc1ccc(-c2ccncc2)n1-c1ccc(N(C)C)cc1	228980275	IRNMFILIFIEEMY-UHFFFAOYSA-N	277.371	3.914	10	40	CHCB	
CC(C)CCC(=O)NCc1ccc(N2CCCCC2)cc1	58024182	OKXMQCUIMZZNQQ-UHFFFAOYSA-N	288.435	3.729	10	40	CHCB	
COc1cc2nccc(Nc3ccc(N)cc3)c2cc1OC	38352827	JIOURXJIGAITPI-UHFFFAOYSA-N	295.342	3.578	10	40	CHCB	
Cc1ccc(C2=C/C(=C\c3ccco3)C(=O)O2)c(C)c1	195750448	OYUIIFKDSUKDLC-UKTHLTGXSA-N	266.296	3.878	10	40	CHCB	
O=C1OC(c2ccc(F)cc2)=C/C1=C/c1ccc(F)cc1	257173565	QWZUJQREGJUHAG-LCYFTJDESA-N	284.261	3.946	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(N)c(C(F)(F)F)c1	12481120	JQCGDDYTRIDQIX-UHFFFAOYSA-N	254.255	3.695	10	40	CHCB	
Cc1cc(/N=N/c2ccccc2F)cc(C(=O)O)c1O	70461932	LAZBZTSKBYEJQH-WUKNDPDISA-N	274.251	3.953	10	40	CHCB	
O=C1[C@H](/N=N/c2ccccc2)Sc2nc3ccccc3n21	104245816	KXHFBDPRZYXQAP-OYLHUBKDSA-N	294.339	3.892	10	40	CHCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@H](c1cccnc1)N2	107174552	IONRHTXGCREHOZ-CPUCHLNUSA-N	293.326	3.816	10	40	CHCB	
O=c1oc2ccc(Cl)cc2nc1/C=C(\O)c1ccccc1	102874241	MEHGNUXXFOIOTE-ZROIWOOFSA-N	299.713	3.898	10	40	CHCB	
CC[C@@H](C)N1C(=O)/C(=C\c2cccs2)SC1=S	5504880	HLUXNZTZLJUSFJ-RYGSOJJJSA-N	283.443	3.748	10	40	CHCB	
O=C(O)c1ccc(NCc2c(O)ccc3ccccc23)cc1	1679483	YDAPCHXTJWRWQI-UHFFFAOYSA-N	293.322	3.856	10	40	CHCB	
COc1cc(/N=N\c2ccc(N)cc2)c(C)cc1N	100293973	DBENZRUFCCLWPP-ZCXUNETKSA-N	256.309	3.583	10	40	CHCB	
COc1ccc(-c2n[nH]c(/N=N\c3ccc(O)cc3)n2)cc1	102702910	QXOSWWINRFHISZ-ZPHPHTNESA-N	295.302	3.601	10	40	CHCB	
CCC(=O)Nc1ccc([C@H](C)NCc2ccccc2O)cc1	58440380	WQGDDNHCKYUWRV-ZDUSSCGKSA-N	298.386	3.592	10	40	CHCB	
COc1cccc(CNc2c(C)cccc2Cl)c1O	44836340	GOWVMNWKGYQLJS-UHFFFAOYSA-N	277.751	3.975	10	40	CHCB	
O=Cc1ccc(Cc2ccccc2)n1Cc1ccccc1	226027902	ULQHACKZZCMJJJ-UHFFFAOYSA-N	275.351	3.940	10	40	CHCB	
Cc1ccc(C2=C/C(=C\c3ccco3)C(=O)O2)cc1C	195750449	ZGDWSXVGOIPBEB-NTEUORMPSA-N	266.296	3.878	10	40	CHCB	
COc1cccc(/C=C2\C=C(c3ccccc3)OC2=O)c1	166856682	YHUMBJSYNCHJEU-XNTDXEJSSA-N	278.307	3.677	10	40	CHCB	
CN(C)c1ccc(C=Cc2sc3ccccc3[n+]2C)cc1	4366144	VCZBIKURSGZDKK-UHFFFAOYSA-N	295.431	3.962	10	40	CHCB	
O=C1N=C(Nc2ccccc2)S/C1=C\c1cccc(F)c1	16672992	HSVLYRIEPQTIAR-UVTDQMKNSA-N	298.342	3.908	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(C)s1	59131661	SSIDWVSHOCNRIW-XNTDXEJSSA-N	282.368	3.863	10	40	CHCB	
Oc1ccccc1CN(Cc1cc[nH]c1)Cc1ccco1	95430309	LMVSPUJKZSIMQR-UHFFFAOYSA-N	282.343	3.516	10	40	CHCB	
Cc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1	33882957	KIYHARSOCMZTIJ-UHFFFAOYSA-N	285.347	3.581	10	40	CHCB	
C[C@@H]1N(C)c2ccc(/C=C/c3cc[n+](C)cc3)cc2C1(C)C	5173884	LSOCNSWJCHVQEP-HNNXBMFYSA-N	293.434	3.797	10	40	CHCB	
CNCc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C(C)C	223782294	NOXNQHFXRDBTBP-ZDUSSCGKSA-N	260.425	3.907	10	40	CHCB	
Nc1ccc(OCc2ccc(Br)cc2)cc1	8703692	SXGCGAADZHRHDP-UHFFFAOYSA-N	278.149	3.610	10	40	CHCB	
Nc1ccc(NC(=O)c2cc(Cl)ccc2Cl)cc1	19389538	PNWCTVJPPVRPAR-UHFFFAOYSA-N	281.142	3.828	10	40	CHCB	
O=C1c2cscc2C(=O)c2c(Cl)sc(Cl)c21	1734682	SQRUNFPRYUOOQP-UHFFFAOYSA-N	289.164	3.892	10	40	CHCB	
Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1/N=N\N(C)C	104298713	JQEOTXIMIBXSLR-ZCXUNETKSA-N	290.411	3.814	10	40	CHCB	
CCNCc1cc2c(cc1C)N(C)C(C)(C)C=C2C	223799534	NRPIIVBQGGXKKT-UHFFFAOYSA-N	258.409	3.736	10	40	CHCB	
Cc1cc(/C=C2\C(=O)Nc3ccccc32)c(C)n1C1CC1	12560833	SOEKJSGSFVBJEK-YBEGLDIGSA-N	278.355	3.933	10	40	CHCB	
CC(C)(C)C1CCC(=C2SC(=S)NC2=O)CC1	40541558	MIELGIGSLLRVGE-UHFFFAOYSA-N	269.435	3.625	10	40	CHCB	
CS/C(=C/c1ccc2ccccc2[n+]1C)N1CCCCC1	1576512	GKHZYAHEUHXRCQ-UHFFFAOYSA-N	299.463	3.812	10	40	CHCB	
Cc1cc(-n2c(C)cc3c2C[C@@H](C)CC3=O)ccc1[N+](=O)[O-]	2512786	DCYKYFBUZXGQKJ-SNVBAGLBSA-N	298.342	3.767	10	40	CHCB	
COc1cc2c(c([N+](=O)[O-])c1)N[C@@H](C(C)C)[C@H]1CC=C[C@H]21	4123614	PJSSVBZCPVCAKH-HUBLWGQQSA-N	288.347	3.713	10	40	CHCB	
CCCCN1C(=O)/C(=C/c2cccs2)SC1=S	2706902	QDZLCNYMNPXYQM-NTMALXAHSA-N	283.443	3.749	10	40	CHCB	
O=[N+]([O-])c1ccc(/N=N/c2ccc(OC[C@H]3CO3)cc2)cc1	4696904	HNMSPRGVHAEREN-MWWIPNPYSA-N	299.286	3.788	10	40	CHCB	
C[n+]1ccccc1/C=C/c1ccc(N2CCCCC2)cc1	4932999	MRUGETJYAWUSHB-UHFFFAOYSA-N	279.407	3.672	10	40	CHCB	
CN1C(=O)/C(=C\C=C\c2ccccc2Cl)SC1=S	12416509	LQUBWTOKYXRSPT-JRRWEWNMSA-N	295.816	3.727	10	40	CHCB	
CC1=NN(c2ccccc2C)C(=O)[C@@H]1/N=N/c1ccccc1	100529946	BZZJXXYKSWJVDS-VRTBNJGNSA-N	292.342	3.870	10	40	CHCB	
CCN1c2cc(C)c(CNC)cc2[C@H](C)CC1(C)C	260716726	FCQSHCQEKHLXNZ-CYBMUJFWSA-N	260.425	3.827	10	40	CHCB	
Cc1ccc(C(=O)C(=O)c2cccs2)c(Cl)c1	409193515	FAWJHSQCRLJQGT-UHFFFAOYSA-N	264.733	3.776	10	40	CHCB	
Cc1ccc(C2=C/C(=C\c3ccc(C)o3)C(=O)O2)cc1	6076744	LEINUBALYPYYNR-NTEUORMPSA-N	266.296	3.878	10	40	CHCB	
O=C1N=C(NC2CCCCC2)S/C1=C/c1cccs1	65551833	ZJCRIQYCLDDFPC-FMIVXFBMSA-N	292.429	3.641	10	40	CHCB	
C[C@@H](/N=N/c1ccc(C(=O)O)cc1)c1ccccn1	20533618	IUNRMGGBAHBDFA-ONJZUOQNSA-N	255.277	3.625	10	40	CHCB	
CCCCNCc1cc(C)n(-c2ccccc2OC)c1C	113704207	MTOHFSPILHDPGE-UHFFFAOYSA-N	286.419	3.992	10	40	CHCB	
Cc1ccc(C2=C/C(=C\c3ccccc3O)C(=O)O2)c(C)c1	409051077	IHUCABLRSPVAOT-XNTDXEJSSA-N	292.334	3.990	10	40	CHCB	
O=C(O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccnc1)N2	4140584	MJQOADCEHBWLGT-JJRVBVJISA-N	292.338	3.606	10	40	CHCB	
CC[C@H](C)Oc1ccc(C(=O)Nc2ccc(N)cc2)cc1	19736811	MAKJJFFHLWYCNL-LBPRGKRZSA-N	284.359	3.698	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccc(OC(F)F)cc1	20284986	NUDQXWJVLHVXDT-UHFFFAOYSA-N	265.259	3.508	10	40	CHCB	
CN(C)c1ccc(C(=S)c2ccc(N(C)C)s2)s1	16186575	KAVAYKLLXNQCEI-UHFFFAOYSA-N	296.486	3.708	10	40	CHCB	
CCOc1ccccc1NCc1cccc(OCC)c1O	19903912	WXRNLWPUUADXMC-UHFFFAOYSA-N	287.359	3.802	10	40	CHCB	
CC(=O)Nc1ccc(/N=N\N(C)c2ccccc2)cc1	104183425	LDJSXWRVIRMEAN-ZCXUNETKSA-N	268.320	3.780	10	40	CHCB	
O=C1OC(c2cccs2)=C/C1=C\c1cccs1	4679420	NFBSMQJLVCRNEK-VQHVLOKHSA-N	260.339	3.791	10	40	CHCB	
O=Cc1ccc(Cc2ccco2)n1Cc1ccc(F)cc1	226031724	DAOOPJGDZHRUOK-UHFFFAOYSA-N	283.302	3.672	10	40	CHCB	
CN(C)Cc1cc(/N=N/c2ccccc2)ccc1O	6005889	JYRZXXWNMUDGMD-WUKNDPDISA-N	255.321	3.869	10	40	CHCB	
CCN1C(=O)/C(=C/c2ccc([C@H]3C[C@H]3C)o2)SC1=S	11915298	QOCOSZAODXLWTF-UWYHPKGXSA-N	293.413	3.624	10	40	CHCB	
C[C@@H]1CC(C)(C)N(C)c2cc(Cl)c(CN)cc21	223780437	XOSYOPWNVAKQQH-SECBINFHSA-N	252.789	3.521	10	40	CHCB	
CNCc1cc2c(cc1OC)N(C(C)C)C(C)(C)C=C2C	223798940	JHGJYPXTOWQUMP-UHFFFAOYSA-N	288.435	3.825	10	40	CHCB	
Cc1cc(/C=C/C(=O)O)c(C)n1-c1ccc2c(c1)CCC2	20284347	AOIZOMFCLNEJPH-VQHVLOKHSA-N	281.355	3.681	10	40	CHCB	
CN(C)c1ccc(CNc2cnn(C3CCCC3)c2)cc1	256052273	MQOOALHRGDZLHA-UHFFFAOYSA-N	284.407	3.676	10	40	CHCB	
CCCCN(C)/N=N/c1ccc(CCC(=O)OCC)cc1	17784242	HLPFYIUMBRMITH-ISLYRVAYSA-N	291.395	3.913	10	40	CHCB	
COc1cc(/N=N\c2ccccc2OC)ccc1N	100402244	UCLACBHPELKCCX-MSUUIHNZSA-N	257.293	3.701	10	40	CHCB	
COc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1	70461955	PNCWZQGMZFVKSF-FOCLMDBBSA-N	272.260	3.514	10	40	CHCB	
CC(C)(NCc1ccc2c(c1)CCO2)c1ccccc1	57994443	GCKKVJHYRQMTEW-UHFFFAOYSA-N	267.372	3.646	10	40	CHCB	
O=C1OC(c2cccs2)=C/C1=C\c1ccccc1[N+](=O)[O-]	409052817	ASSNOSIINHLXBY-DHZHZOJOSA-N	299.307	3.638	10	40	CHCB	
N[C@H](c1ccc(F)cc1)c1c(O)ccc2ccccc12	32098977	DAZXLXCTCBZKGX-QGZVFWFLSA-N	267.303	3.733	10	40	CHCB	
CCN1C(=O)/C(=C/c2ccc([C@@H]3C[C@@H]3C)o2)SC1=S	11915293	QOCOSZAODXLWTF-LIUAHWHUSA-N	293.413	3.624	10	40	CHCB	
CCCN1CCc2ccccc2[C@H]1Cc1ccc(O)c(O)c1	31720168	BVFYRHOPIDAJOR-QGZVFWFLSA-N	297.398	3.650	10	40	CHCB	
CCNCc1ccc2c(c1)[C@@H](C)CC(C)(C)N2CC	223784323	MUJVQQMTTLCGAL-ZDUSSCGKSA-N	260.425	3.908	10	40	CHCB	
CN1C(=O)/C(=C\c2c[nH]c3ccccc23)c2ccccc21	586188	SPSUOQCUCNGXQR-GDNBJRDFSA-N	274.323	3.685	10	40	CHCB	biogenic
CSc1cccc(-n2c(C)cc(C(=O)O)c2C)c1	19803692	YNUWKIISQKFCKO-UHFFFAOYSA-N	261.346	3.514	10	40	CHCB	
COc1cccc(/N=N/c2ccc(O)c(C=O)c2)c1	70461959	BWAPQPKYIKZYFR-FOCLMDBBSA-N	256.261	3.629	10	40	CHCB	
Oc1ccc(Cl)cc1CN1CC[C@@H]2CC[C@@H](C2)C1	4934792	GHXHNLPIXBQUDS-RYUDHWBXSA-N	265.784	3.668	10	40	CHCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1ccccn1)[C@H]1CC=C[C@@H]21	409155743	MLGRTQQSLSGNKG-WQGACYEGSA-N	293.326	3.816	10	40	CHCB	
CCCN(Cc1ccccc1)Cc1ccc(N)cc1	35364794	KUVPIBUYOKRJFX-UHFFFAOYSA-N	254.377	3.681	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccco1	108508859	MEGLKVMYVXFWEV-UZFFRZEWSA-N	278.311	3.642	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccc(F)cc1Br	20430890	SMXYELFCTFBUQJ-UHFFFAOYSA-N	296.139	3.808	10	40	CHCB	
CCc1cccc(C)c1-n1c(C)cc(C(=O)O)c1C	21813228	BKAVVTWLZSEAGK-UHFFFAOYSA-N	257.333	3.663	10	40	CHCB	
Cc1ccc(/N=N/c2c(N)nn3c(C)cc(C)nc23)c(C)c1	6189535	RIDCCKWKJBPQRA-FMQUCBEESA-N	294.362	3.961	10	40	CHCB	
O=C1/C(=C/c2ccc[nH]2)SC(=S)N1C1CCCCC1	5374619	DZPMJMQLHSAHDW-XFXZXTDPSA-N	292.429	3.549	10	40	CHCB	
Cc1ccc(C2=C/C(=C\c3ccco3)C(=O)O2)cc1	8572826	NIFJDUGWNTVUIK-UKTHLTGXSA-N	252.269	3.569	10	40	CHCB	
Cc1ccc([C@@H](N)c2ccc3ccccc3c2O)cc1	32098990	PBWRKTMVIOSTKI-QGZVFWFLSA-N	263.340	3.902	10	40	CHCB	
[N-]=[N+]=N[C@H]1C2=C(CCCC2)C(=O)N1Cc1ccccc1	20149688	AEKLZTRQKJPRRS-CQSZACIVSA-N	268.320	3.536	10	40	CHCB	
Oc1ccc(/N=N\c2n[nH]c(-c3ccc(F)cc3)n2)cc1	22781035	DBQSESGEUQIHQL-ZPHPHTNESA-N	283.266	3.732	10	40	CHCB	
Cc1nc(Nc2ccc(N)cc2)cc(NC2CCCCC2)n1	206579914	VYOQPGOYFNJPGE-UHFFFAOYSA-N	297.406	3.855	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccc(C(F)(F)F)cc1	2577566	FNMOTVDVAVQQDQ-UHFFFAOYSA-N	267.250	3.925	10	40	CHCB	
CCn1c(NCc2ccc(N(C)C)cc2)nc2ccccc21	525027	GDTTVGVMJGMIPR-UHFFFAOYSA-N	294.402	3.734	10	40	CHCB	
O=C(O)c1cc2c3c(c1)[C@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21	4697084	IMJRVLOUNFCYRI-NEBZKDRISA-N	293.366	3.538	10	40	CHCB	
Cc1cccc(/N=N/c2ccc(O)c(CO)c2)c1C	70461647	RYKPGXUUINZDPP-WUKNDPDISA-N	256.305	3.917	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(Br)cc1C(=O)O	4635994	AXVRXYUADTYZQP-UHFFFAOYSA-N	294.148	3.555	10	40	CHCB	
CC[C@@H](NCc1cccc(OC)c1)c1ccccc1O	37680203	ZYWJHJNPNYKDPV-MRXNPFEDSA-N	271.360	3.642	10	40	CHCB	
CCN(CC)c1ccc(-c2nc3cnccc3o2)cc1	216880252	ZAPVMDYPDKYDIR-UHFFFAOYSA-N	267.332	3.736	10	40	CHCB	
CCCCN1C(=O)/C(=C\c2ccccc2)SC1=S	4892219	SCRKZSRXZDQMEB-ZRDIBKRKSA-N	277.414	3.688	10	40	CHCB	
C[C@@H](NCc1cc(Cl)ccc1O)c1ccccc1	19878488	WDUJPVMFWHEUPC-LLVKDONJSA-N	261.752	3.896	10	40	CHCB	
O=C(O)/C=C\C(=O)Nc1ccc(/N=N\c2ccccc2)cc1	101418534	SUHCFASZEVEUDG-PLWCYHAZSA-N	295.298	3.681	10	40	CHCB	
C[C@H]1CCCCN1C1=NC(=O)/C(=C\c2ccccc2)S1	59475381	APRLZDQGKIUULZ-SEVUAYLXSA-N	286.400	3.531	10	40	CHCB	
CCCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S	5193625	BLLSTWQRKMMANR-DHZHZOJOSA-N	297.832	3.951	10	40	CHCB	
Cc1cc(CO)c(C)n1-c1ccc(C(F)(F)F)cc1	32116319	BWRQKQUFVICBHP-UHFFFAOYSA-N	269.266	3.605	10	40	CHCB	
Nc1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	74900	MXEOJYVGIRHXJX-UHFFFAOYSA-N	282.126	3.795	10	40	CHCB	
O=C1OC(c2ccccc2)=C/C1=C\c1cccc([N+](=O)[O-])c1	33293413	MASNVHVHLSZAQS-NTEUORMPSA-N	293.278	3.576	10	40	CHCB	
O=C1c2ccccc2C(=O)c2cc(Cl)c(Cl)cc21	4031920	KPYPNTLKDIYIKB-UHFFFAOYSA-N	277.106	3.769	10	40	CHCB	
Cc1nn(C(=S)S)c(C)c1/N=N/c1ccc(O)cc1	17920947	CMGGANCYPUIOJG-BUHFOSPRSA-N	292.389	3.684	10	40	CHCB	
Cc1cccc(NC(=O)N(C)[C@@H](C)c2ccccc2O)c1	32779507	GTPRQZQBWOFVPC-ZDUSSCGKSA-N	284.359	3.926	10	40	CHCB	
COc1ccc(C2=C/C(=C/c3ccccc3)C(=O)O2)cc1	199908	ABWAZZJSNSXAFO-PTNGSMBKSA-N	278.307	3.677	10	40	CHCB	
Nc1ccc(CC(=O)Nc2cccc3ccccc23)cc1	19391373	CKHGRBGEYBDNBJ-UHFFFAOYSA-N	276.339	3.603	10	40	CHCB	
CC(C)COc1ccccc1C(=O)Nc1ccc(N)cc1	19736650	PMWIRFRUWXUUAK-UHFFFAOYSA-N	284.359	3.556	10	40	CHCB	
C[n+]1c(-c2ccccc2)csc1Nc1ccccc1	26570004	CYXROHQDZYCSOJ-UHFFFAOYSA-O	267.377	3.983	10	40	CHCB	
C[C@@H](NCc1ccc(N(C)C)cc1)[C@@H]1C[C@@H]2CC[C@@H]1C2	100809835	YNJMJDGETDJAPG-IIVZCXTMSA-N	272.436	3.667	10	40	CHCB	
O=C(O)c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21	4697083	IMJRVLOUNFCYRI-IKARSPCKSA-N	293.366	3.538	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C(/C)Nc1ccccc1	100998854	FKVGCHMWYAXYCH-LGMDPLHJSA-N	291.354	3.795	10	40	CHCB	
CC[C@@H](C)n1ccc(NCc2ccc(N(C)C)cc2)n1	256052288	MSNLFBHCIPVVHT-CYBMUJFWSA-N	272.396	3.532	10	40	CHCB	
CN(C)c1ccc(NCc2cc(Cl)ccc2O)cc1	57611237	WYQGZAULGFFJBF-UHFFFAOYSA-N	276.767	3.724	10	40	CHCB	
CC(=O)N1CCCC[C@@H]1c1cccnc1-n1c(C)ccc1C	72216857	WDUHUASHZQNGNX-QGZVFWFLSA-N	297.402	3.563	10	40	CHCB	
c1ccc(/N=N/c2ccc(N3CCOCC3)cc2)cc1	4892325	ZDZPNNVBWKCFBT-ISLYRVAYSA-N	267.332	3.939	10	40	CHCB	
Cc1ccc(-n2c(C)cc(C=O)c2C)c(Br)c1	9264021	MFPGIKFBHWHALE-UHFFFAOYSA-N	292.176	3.978	10	40	CHCB	
CCN(CC)c1ccc(CNCc2ccccc2)cc1	6869703	JIYCLIRGFNOBAK-UHFFFAOYSA-N	268.404	3.823	10	40	CHCB	
O=C1Nc2cc(Cl)ccc2/C1=C/c1c[nH]c2ncccc12	40313273	GJTYKPYILHAERU-MLPAPPSSSA-N	295.729	3.709	10	40	CHCB	biogenic
CN(C)/N=N\c1c(-c2cccs2)n[nH]c1C(F)(F)F	104119118	OHBSWBPJBGUEEQ-ICFOKQHNSA-N	289.286	3.717	10	40	CHCB	
CN1CC=C(/C=C/c2ccc(N3CCCCC3)cc2)CC1	4933138	KRHWCQQXRMQMGB-AATRIKPKSA-N	282.431	3.952	10	40	CHCB	
CCNCc1cc(C)n(-c2ccc(C)c(C)c2)c1C	223667879	JNDUOWFCYVDVPE-UHFFFAOYSA-N	256.393	3.820	10	40	CHCB	
Cc1cc(Cl)ccc1-n1c(C)cc(C(=O)O)c1C	19231236	CJNAOZXFQMAQKU-UHFFFAOYSA-N	263.724	3.754	10	40	CHCB	
CC(=O)Nc1cc(N)ccc1/N=N/c1ccccc1	4046771	JVKZECUWJDCVDG-ISLYRVAYSA-N	254.293	3.643	10	40	CHCB	
CN1C(=O)/C(=C\C=C\Nc2ccccc2)c2ccccc21	4116146	GYJREJSQVGKEEK-LZHOECQMSA-N	276.339	3.672	10	40	CHCB	
[N-]=[N+]=NCC(=O)c1ccc2c(c1)[nH]c1ccccc12	104122349	ZDVVCDSKKIMCLB-UHFFFAOYSA-N	250.261	3.814	10	40	CHCB	
Cc1nn(C)c(C)c1C1Nc2cccc3cccc(c23)N1	70453961	LLZBABMOVUCIBI-UHFFFAOYSA-N	278.359	3.726	10	40	CHCB	
[N-]=[N+]=N[C@@H]1C2=C(CCCC2)C(=O)N1Cc1ccccc1	20149689	AEKLZTRQKJPRRS-AWEZNQCLSA-N	268.320	3.536	10	40	CHCB	
O=C1N=C(S)S/C1=C\c1cccc(Cl)c1Cl	17022328	JMNPBVGLEZGPIF-DAXSKMNVSA-N	290.196	3.894	10	40	CHCB	in-vitro
CCOC(=O)[C@@H](C)n1c(C)ccc1-c1ccccc1	95951478	ZZHYVWSJWKCMDU-CYBMUJFWSA-N	257.333	3.588	10	40	CHCB	
CC(=O)OC(C)(C)/N=N\c1ccc(Br)cc1	100133944	DZWBCPXUHPHPJR-YPKPFQOOSA-N	285.141	3.832	10	40	CHCB	in-vitro
Cc1ccc(C(=O)C(=O)c2cccc(F)c2)c(Cl)c1	8369820	FJGSORVCXQCSTB-UHFFFAOYSA-N	276.694	3.853	10	40	CHCB	
Brc1ccc(/N=N\N2CCCCC2)cc1	101428206	IXEQSZLSGIDWGB-YPKPFQOOSA-N	268.158	3.934	10	40	CHCB	
CCOC(=O)c1ccc(/N=N/c2cccn2C)cc1	18192849	HINUUSBIRGUPDX-FOCLMDBBSA-N	257.293	3.617	10	40	CHCB	
CN(C)c1ccc(/N=N\c2ccc(C(=O)O)cc2)cc1	100085073	WCKQPPQRFNHPRJ-MSUUIHNZSA-N	269.304	3.866	10	40	CHCB	
CCN1C(=O)/C(=C/c2cc3ccccc3o2)SC1=S	96931546	FPYHHCXHCIJBMY-WQLSENKSSA-N	289.381	3.654	10	40	CHCB	
Oc1ccc(C2Nc3cccc4cccc(c34)N2)cc1O	232252	RBGFUFBYYJRGBW-UHFFFAOYSA-N	278.311	3.787	10	40	CHCB	in-vitro
Nc1ccc(COc2ccc(Br)cc2)cc1	3888937	NFOYHNFVIWDOSU-UHFFFAOYSA-N	278.149	3.610	10	40	CHCB	
Oc1ccc(Cl)cc1[C@@H]1CC(c2cccs2)=NN1	20390553	CKBGFGXPZGWMPO-JTQLQIEISA-N	278.764	3.546	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccc2sncc2c1	225008764	VENPQLYLUNSVHY-UHFFFAOYSA-N	256.330	3.516	10	40	CHCB	
CC[C@H](C)n1ccc(NCc2ccc(N(C)C)cc2)n1	256052289	MSNLFBHCIPVVHT-ZDUSSCGKSA-N	272.396	3.532	10	40	CHCB	
CN(C)c1ccc(/C=C\c2ccc3ccccc3[n+]2[O-])cc1	4774611	LDOFSSMCDIOIDY-LCYFTJDESA-N	290.366	3.710	10	40	CHCB	
O=[N+]([O-])c1cc2c3c(c1)[C@@H]1C=CC[C@H]1CN3C[C@H]1CC=C[C@H]21	4981456	FTLXFUPUXCNGKF-IKARSPCKSA-N	294.354	3.748	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccccc1N1CCCCC1	8701902	PKRBRWCOLDBLAC-UHFFFAOYSA-N	282.387	3.897	10	40	CHCB	
Fc1ccc2c(c1)CC[C@@H]2NCc1ccc2c(c1)CCO2	65521400	PFEAPDHFROIQIX-KRWDZBQOSA-N	283.346	3.538	10	40	CHCB	
CCCC1=NN(c2ccccc2)C(=O)/C1=C(/C)NCC(C)C	103917657	QCKBXUQGNHYUFN-VKAVYKQESA-N	299.418	3.709	10	40	CHCB	
CC[C@H](C)c1ccccc1NC(=O)Cc1ccc(N)cc1	226268800	XKPUJDVGBHRFFU-ZDUSSCGKSA-N	282.387	3.964	10	40	CHCB	
COc1cccc(CNc2ccc(SC)cc2)c1O	19906390	ZUAOLCCKTHUHQK-UHFFFAOYSA-N	275.373	3.735	10	40	CHCB	
COC(=O)c1ccc(N=Nc2ccc(C(=O)OC)cc2)cc1	256081073	PSNNNVCIKCUWKM-UHFFFAOYSA-N	298.298	3.675	10	40	CHCB	
[O-]/[N+](=N/c1nc(-c2ccccc2)no1)c1ccccc1	5443478	MMZXQHLSDBIONZ-FBMGVBCBSA-N	266.260	3.662	10	40	CHCB	
Cc1coc2c1C(=O)c1ccc3c(C)cccc3c1C2=O	32270171	XYKZSUXWBGUGQV-UHFFFAOYSA-N	276.291	3.825	10	40	CHCB	biogenic,in-vitro
CCCCN1c2ccc(CN)cc2C(C)=CC1(C)C	223795485	HQIHLFJEYQSPAC-UHFFFAOYSA-N	258.409	3.947	10	40	CHCB	
O=C1OC(c2ccc(F)cc2)=C/C1=C\c1cccs1	409051471	AJIBNGJDYZVHCI-DHZHZOJOSA-N	272.300	3.869	10	40	CHCB	
Cc1nc(N(C)C)nc(O)c1/N=N/c1ccc(Cl)cc1	18055766	CLOMLLBNHOQSGP-ISLYRVAYSA-N	291.742	3.625	10	40	CHCB	
Cc1c(/N=N/c2ccccc2)c(=O)[nH]n1-c1ccccc1	100486113	JTQLRUKDOAKGDM-ISLYRVAYSA-N	278.315	3.889	10	40	CHCB	
CCN1C(=O)/C(=C\c2ccc(SC)cc2)SC1=S	5455809	ITIIYVOOEKPMRO-DHZHZOJOSA-N	295.454	3.630	10	40	CHCB	
Oc1ccc2ccccc2c1CNC1CCCCC1	1681085	PSNXTYKFJNITBW-UHFFFAOYSA-N	255.361	3.968	10	40	CHCB	
Oc1ccc(Cl)cc1[C@@H]1CC(c2ccc(F)cc2)=NN1	20390533	QDTKTHHQYHIFJL-AWEZNQCLSA-N	290.725	3.623	10	40	CHCB	
CCOC(=O)c1sc2nc3ccc(C)cc3cc2c1N	422156	CJMSKNPQSMXRMR-UHFFFAOYSA-N	286.356	3.517	10	40	CHCB	
Cc1ccc(-n2c(C)cc(/C=C/C(=O)O)c2C)c(C)c1	21951672	KNGNZWJNPGNYAO-SOFGYWHQSA-N	269.344	3.809	10	40	CHCB	
O=C(CSc1nccs1)c1ccc(F)c(Cl)c1	76017904	IHAJHNFQCYSSFB-UHFFFAOYSA-N	287.768	3.911	10	40	CHCB	
O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccccc1O	409051029	GZOMURVXCORMIY-UKTHLTGXSA-N	282.270	3.513	10	40	CHCB	
Cc1ccc(C)n1-c1ncc(Cl)cc1Br	48508599	WYWNBHDKKWDMBZ-UHFFFAOYSA-N	285.572	3.905	10	40	CHCB	
CCc1cccc(-n2c(C)cc(/C=C/C(=O)O)c2C)c1	20285307	NIJPPLZRTIYNSS-CMDGGOBGSA-N	269.344	3.754	10	40	CHCB	
Cc1cc(C=O)c(C)n1-c1ccc(F)cc1Cl	20595357	LRBUYDZRFIASHE-UHFFFAOYSA-N	251.688	3.699	10	40	CHCB	
O=[N+]([O-])c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1	13477308	BYLJUTWUGSHKJB-BUHFOSPRSA-N	272.220	3.918	10	40	CHCB	
CC(C)CCOc1cccc(C(=O)Nc2ccc(N)cc2)c1	19736746	WBMZVZTYERGEJZ-UHFFFAOYSA-N	298.386	3.946	10	40	CHCB	
Cc1ccc(-c2cccn2C)n1-c1ccc(N(C)C)cc1	228928307	DCUYCDIYUOVTNK-UHFFFAOYSA-N	279.387	3.857	10	40	CHCB	
COc1cc2c(cc1CN)[C@@H](C)CC(C)(C)N2C(C)C	223781740	GCRYYTXQIHLHHN-LBPRGKRZSA-N	276.424	3.655	10	40	CHCB	
CCOc1nc(N)nc(C)c1/N=N/c1ccc(Cl)cc1	18126944	HXXYFQXBRTZKDQ-VHEBQXMUSA-N	291.742	3.835	10	40	CHCB	
OCc1cc(/N=N/c2ccccc2Cl)ccc1O	70461964	HNLFHYUMNWULNQ-FOCLMDBBSA-N	262.696	3.953	10	40	CHCB	
COc1cccc(CNc2ccc3c(c2)CCC3)c1O	19913826	GGKONYAOFFNIGR-UHFFFAOYSA-N	269.344	3.502	10	40	CHCB	
Cc1c(Cl)cccc1-n1c(C)cc(C(=O)O)c1C	19987950	VRTRUQFGZDIFSK-UHFFFAOYSA-N	263.724	3.754	10	40	CHCB	
Cc1cc(O)c(CN2CCc3ccccc3C2)cc1C	6208936	NNQCJBSOBDXWNJ-UHFFFAOYSA-N	267.372	3.567	10	40	CHCB	
Cc1cc(O)c(CN(C)C(C2CC2)C2CC2)cc1C	60342655	JEYFHWFWWNBNDU-UHFFFAOYSA-N	259.393	3.629	10	40	CHCB	
CC(C)n1c(CCC(=O)O)ccc1-c1ccc(F)cc1	559555	SXLZYXLKLIYHMA-UHFFFAOYSA-N	275.323	3.892	10	40	CHCB	
Cc1ccc2n1-c1ccccc1CN1C[C@@H](C)S[C@H]21	260746682	KENBZANUNAKUSF-MLGOLLRUSA-N	270.401	3.735	10	40	CHCB	
O=[N+]([O-])c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccccn1)N2	5800806	GAONAQSHBSAABK-IIYDPXPESA-N	293.326	3.816	10	40	CHCB	
CCCCCN1C(=O)/C(=C/c2ccco2)SC1=S	2666843	ASMDEBZGCXKCRS-LUAWRHEFSA-N	281.402	3.671	10	40	CHCB	
CCNCc1cc2c(cc1OC)N(C)C(C)(C)C[C@@H]2C	223785981	NUORDUNHTXUDPR-LBPRGKRZSA-N	276.424	3.527	10	40	CHCB	
CCc1ccc(-n2c(C)cc(/C=C/[N+](=O)[O-])c2C)cc1	408762522	BZJXJTZJDZHSEY-MDZDMXLPSA-N	270.332	3.904	10	40	CHCB	
CNCc1cc2c(cc1OC)N(C(C)C)C(C)(C)C[C@@H]2C	223783992	OBGPISXSEMVLSE-ZDUSSCGKSA-N	290.451	3.915	10	40	CHCB	
CN(C)Cc1cc(/N=N\c2ccccc2)ccc1O	103980572	JYRZXXWNMUDGMD-MSUUIHNZSA-N	255.321	3.869	10	40	CHCB	
Nc1ccc(Cc2ccc(Br)cc2)cc1	1722743	XUFJQEYXAZXANK-UHFFFAOYSA-N	262.150	3.622	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccccc1C	100926487	AMQXWOZFRGJOOB-VBKFSLOCSA-N	291.354	3.714	10	40	CHCB	
O=C1OC(c2ccccc2)=C/C1=C\c1ccccc1[N+](=O)[O-]	409050917	DEBQFIGTTNXWRE-GXDHUFHOSA-N	293.278	3.576	10	40	CHCB	
CCc1cccc(C)c1-n1c(C)cc(C(=O)OC)c1C	223708669	APZMFCXRWZMQNG-UHFFFAOYSA-N	271.360	3.752	10	40	CHCB	
Nc1ccc(Cc2ncc(C(F)(F)F)cc2Cl)cc1	1391998	HHIQBTNEKJMNNP-UHFFFAOYSA-N	286.684	3.927	10	40	CHCB	
C[C@@H]1CCCCN1C1=NC(=O)/C(=C\c2ccccc2)S1	59475380	APRLZDQGKIUULZ-SLQMCABGSA-N	286.400	3.531	10	40	CHCB	
CCCN1C(=O)/C(=C/c2ccccc2C)SC1=S	409343453	HOPINAKIXMEAAI-XFXZXTDPSA-N	277.414	3.606	10	40	CHCB	
CC(C)N(C(=O)/N=N/C(=O)N(C(C)C)C(C)C)C(C)C	34414581	NKMKDPVCESDJCN-FOCLMDBBSA-N	284.404	3.916	10	40	CHCB	
CCN1C(=O)/C(=C/c2ccc([C@H]3C[C@@H]3C)o2)SC1=S	11915295	QOCOSZAODXLWTF-LUYNMEMESA-N	293.413	3.624	10	40	CHCB	
O=C1N=C(N2CCCCC2)S/C1=C/C=C/c1ccccc1	33515027	IYNWEATXUYGDOF-UNRYZTPYSA-N	298.411	3.699	10	40	CHCB	
CCCCC(=O)N(Cc1ccco1)Cc1ccccc1O	71815232	LUIGSJBXGCGXLG-UHFFFAOYSA-N	287.359	3.704	10	40	CHCB	
CCOc1cccc(CNCc2cccc(Cl)c2)c1O	40477132	RSEWHVPDVDZUAS-UHFFFAOYSA-N	291.778	3.734	10	40	CHCB	
CCN(CC)c1ccc(CNC(=O)c2ccccc2C)cc1	223965659	YKKONBDADHUQIH-UHFFFAOYSA-N	296.414	3.771	10	40	CHCB	
CN(/N=N/c1cccc([N+](=O)[O-])c1)c1ccccc1	13139818	DKMHSWCFQGQCIK-CCEZHUSRSA-N	256.265	3.730	10	40	CHCB	
CCCN1c2ccc(CNC)cc2[C@@H](C)CC1(C)C	223782210	OIDBRPIGGCXZJY-ZDUSSCGKSA-N	260.425	3.908	10	40	CHCB	
COc1cccc(/N=[N+](/[O-])c2cccc(OC)c2)c1	100059223	DSTKJVWYCRSUJG-FOCLMDBBSA-N	258.277	3.630	10	40	CHCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1ccccn1)[C@@H]1CC=C[C@@H]21	409155741	MLGRTQQSLSGNKG-HSMVNMDESA-N	293.326	3.816	10	40	CHCB	
CCOc1ccccc1/N=N/c1ccc(O)c(C(=O)O)c1	70461951	TYWFKJZEPCAYIG-WUKNDPDISA-N	286.287	3.905	10	40	CHCB	
Cc1cc(C)cc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)c1	226242115	GFNZZGHXWADDQC-UHFFFAOYSA-N	299.374	3.890	10	40	CHCB	
O=C(NCc1ccc(N2CCCCC2)cc1)c1ccccc1	13649587	JSKZDJPUCDMFEZ-UHFFFAOYSA-N	294.398	3.607	10	40	CHCB	
[N-]=[N+]=NC[C@H](O)c1ccc2c(c1)[nH]c1ccccc12	4964202	AXGJKSLNSMEISN-AWEZNQCLSA-N	252.277	3.665	10	40	CHCB	
COc1cc(/N=N/c2ccc([N+](=O)[O-])cc2C)ccc1N	18043646	NMVNXPYLEHPBFB-WUKNDPDISA-N	286.291	3.909	10	40	CHCB	
COc1cccc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c1	102594917	YWOISYDZMBBSKW-ATVHPVEESA-N	292.338	3.501	10	40	CHCB	
CC(=O)Nc1ccc2oc(-c3ccc(N(C)C)cc3)nc2c1	555947	KIIANYHFJGQHSB-UHFFFAOYSA-N	295.342	3.519	10	40	CHCB	
Cc1cc(Nc2ccccc2)nc(Nc2ccc(N)cc2)n1	206580202	JJMFMGJVZYMSJO-UHFFFAOYSA-N	291.358	3.854	10	40	CHCB	
CCCCN1C(=O)/C(=C/c2ccccc2)SC1=S	2678129	SCRKZSRXZDQMEB-BENRWUELSA-N	277.414	3.688	10	40	CHCB	
CCOc1ccc(/N=N/c2ccc(O)c(CO)c2)cc1	70461957	ICTODQZRLRKPRT-WUKNDPDISA-N	272.304	3.699	10	40	CHCB	
CCOC(=O)[C@H]1Nc2c(ccc(Cl)c2C)[C@H]2C=CC[C@H]12	12404104	JNBOCINZSVUYDA-PGUXBMHVSA-N	291.778	3.665	10	40	CHCB	
COc1cc(/N=N/c2ccc(C)cc2)cc(CO)c1O	70461662	UIWSVJDKFQGWHH-WUKNDPDISA-N	272.304	3.617	10	40	CHCB	
Fc1cc(C(=S)c2ccccc2)cc(F)c1F	228951190	CGYSZGMESFVEBC-UHFFFAOYSA-N	252.260	3.870	10	40	CHCB	
CCNCc1cc2c(cc1OC)N(C)C(C)(C)C[C@H]2C	260722342	NUORDUNHTXUDPR-GFCCVEGCSA-N	276.424	3.527	10	40	CHCB	
Cc1cc(CN)c(C)n1-c1cccc(C(F)(F)F)c1	34936138	NVXKJWTVDVZXNX-UHFFFAOYSA-N	268.282	3.572	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C(/C)NC1CCCCC1	112107018	AAZVDGNMPYHQTK-LGMDPLHJSA-N	297.402	3.605	10	40	CHCB	
O=C(/N=N\C(=O)Oc1ccccc1)Oc1ccccc1	17020687	WDZOPGZTGVJDMZ-NXVVXOECSA-N	270.244	3.837	10	40	CHCB	
Cc1cccc2c(Oc3ccc(N)cc3)ccnc12	64875294	BKXMHWPPJAKDEU-UHFFFAOYSA-N	250.301	3.918	10	40	CHCB	
O=Cc1ccc(Cc2ccco2)n1Cc1ccccc1	226031661	ZRSLNVXKDDKPAQ-UHFFFAOYSA-N	265.312	3.533	10	40	CHCB	
CCN(CC)C(=O)/C=C/c1cc(C)n(-c2ccccc2)c1C	32721995	DVCQVWKAOKUGSJ-OUKQBFOZSA-N	296.414	3.976	10	40	CHCB	
O=C1c2ccccc2C(=O)c2c1ccc(Cl)c2Cl	39427243	PLUFITIFLBGFPN-UHFFFAOYSA-N	277.106	3.769	10	40	CHCB	
C/C(=C1\SC(=S)NC1=O)c1ccc2ccccc2c1	1701097	IKASVUZEIWWJLM-UKTHLTGXSA-N	285.393	3.719	10	40	CHCB	
CN(C)c1ccc(/C=C2\Sc3ccccc3NC2=O)cc1	49453147	DXHYAWDANAGGCV-WJDWOHSUSA-N	296.395	3.838	10	40	CHCB	
CN(C)c1ccc(/C=C/c2c3ccccc3cc[n+]2[O-])cc1	17062647	QPTCKRKWXXPPQS-FMIVXFBMSA-N	290.366	3.710	10	40	CHCB	
O=[N+]([O-])c1cccc2c1N[C@H](c1ccccn1)[C@H]1CC=C[C@H]21	7099969	MLGRTQQSLSGNKG-MKBNYLNASA-N	293.326	3.816	10	40	CHCB	
CN(C)c1ccc(CNCc2cccc3cccnc23)cc1	32899527	JAGKBLGLPPTPIZ-UHFFFAOYSA-N	291.398	3.591	10	40	CHCB	
CC(C)CCOc1ccccc1C(=O)Nc1ccc(N)cc1	19736628	AFMGXBCDHLCOIJ-UHFFFAOYSA-N	298.386	3.946	10	40	CHCB	
N[C@@H](c1ccc(F)cc1)c1c(O)ccc2ccccc12	32098976	DAZXLXCTCBZKGX-KRWDZBQOSA-N	267.303	3.733	10	40	CHCB	
COc1ccc(/N=N/c2ccc(N)c(C)c2N)cc1	73740086	NMLCFEZIDUNRMQ-ISLYRVAYSA-N	256.309	3.583	10	40	CHCB	
CCCN1c2cc(C)c(CN)cc2[C@@H](C)CC1(C)C	223780111	KKTGBWZLOVLUAN-ZDUSSCGKSA-N	260.425	3.956	10	40	CHCB	
CC(=O)Nc1ccc2nc3ccc4ccccc4c3nc2c1	408978175	YPQAFMMQICMVAX-UHFFFAOYSA-N	287.322	3.895	10	40	CHCB	
CCCC(=O)Nc1ccc(-n2c(C)ccc2C)cc1	6547306	HDIJVCBFJURPAE-UHFFFAOYSA-N	256.349	3.833	10	40	CHCB	
CC(C)NCc1ccc(N2CCCC2)cc1C(F)(F)F	95093809	DIQZZYKZQGHRSS-UHFFFAOYSA-N	286.341	3.804	10	40	CHCB	
CCN1C=CC(=Cc2ccc3cc(C)ccc3[n+]2C)C=C1	188589	YUJVIRJJKKWYRP-UHFFFAOYSA-N	277.391	3.719	10	40	CHCB	
Cc1cc(-c2csc(N)n2)c(C)n1-c1ccc(F)cc1	3331007	FWULYMDBWAYWSX-UHFFFAOYSA-N	287.363	3.939	10	40	CHCB	
CC1CCN(c2ccc([C@@H](C)NC(=O)C3CC3)cc2)CC1	225384581	KGOMEFJPRFNDQM-CQSZACIVSA-N	286.419	3.510	10	40	CHCB	
Cc1ccc2c(c1)C(=O)[C@@H](c1ccc3ccccc3n1)C2=O	100643656	LNSQAYMQAIWZBH-KRWDZBQOSA-N	287.318	3.706	10	40	CHCB	
CN1C(=O)/C(=C/c2ccc(C(C)(C)C)cc2)SC1=S	2307710	ATZPBFUXYZGBFF-XFXZXTDPSA-N	291.441	3.815	10	40	CHCB	
CNc1ccc(Br)cc1C(=O)c1ccccc1	11919351	DZFVLVSXNCYTGE-UHFFFAOYSA-N	290.160	3.722	10	40	CHCB	
Nc1n[nH]c(N)c1/N=N/c1ccc(Oc2ccccc2)cc1	72408168	DDGXTEMPCGFKNY-VHEBQXMUSA-N	294.318	3.782	10	40	CHCB	
CCN1C(=O)/C(=C\c2ccc([C@H]3C[C@@H]3C)o2)SC1=S	97472336	QOCOSZAODXLWTF-KQTIDZRHSA-N	293.413	3.624	10	40	CHCB	
CCN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S	4966260	VGKYCYJXUJDIAE-JXMROGBWSA-N	283.805	3.561	10	40	CHCB	
CCN(CC)c1ccc(CNC(=O)c2ccc(C)cc2)cc1	224881933	FSYBJSKVRYNGGL-UHFFFAOYSA-N	296.414	3.771	10	40	CHCB	
O=C1OC(c2ccccc2)=C/C1=C\c1ccc([N+](=O)[O-])cc1	17022829	MRVJGNYLOFMNHR-GXDHUFHOSA-N	293.278	3.576	10	40	CHCB	
CC(=O)N1CCCC[C@@H]1c1ccc(-n2c(C)ccc2C)nc1	72216797	JXEOKMRKPVVWNF-QGZVFWFLSA-N	297.402	3.563	10	40	CHCB	
Cc1cc(/C=C2/C(=O)N(C)c3ccccc32)c(C)n1C1CC1	575036	SXZOOOOQWUIKFW-GZTJUZNOSA-N	292.382	3.957	10	40	CHCB	
COc1cc([N+](=O)[O-])cc2c1N[C@@H](C(C)C)[C@H]1CC=C[C@H]21	3998678	HIBSMHBAVKHZQH-HUBLWGQQSA-N	288.347	3.713	10	40	CHCB	
COC(=O)c1cc(C)n(-c2cc(Cl)ccc2C)c1C	223701979	UJHXBDWNJCBRCK-UHFFFAOYSA-N	277.751	3.843	10	40	CHCB	
CCN1C(=O)/C(=C/c2ccc(Cl)s2)SC1=S	6779626	VNQJIUWHKQPORI-ALCCZGGFSA-N	289.834	3.623	10	40	CHCB	
Oc1ccc(-c2csc(COc3ccccc3)n2)cc1O	14185071	BYUPLADTBLGLEK-UHFFFAOYSA-N	299.351	3.800	10	40	CHCB	
CC(C)(C)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S	5371808	FGKIWCYSZVFOBL-FLIBITNWSA-N	295.404	3.825	10	40	CHCB	
Cc1cccc(-n2c(C)cc(/C=C/[N+](=O)[O-])c2C)c1	408757591	ANDBVQYPALGTEW-BQYQJAHWSA-N	256.305	3.650	10	40	CHCB	
CCCNCc1ccc2c(c1)C(C)=CC(C)(C)N2C	223801192	VLRQLULZHLQALX-UHFFFAOYSA-N	258.409	3.818	10	40	CHCB	
Oc1cc2cncc(Cc3ccc(Cl)cc3)c2cc1O	95868184	RPCLPHHQEYSOPH-UHFFFAOYSA-N	285.730	3.890	10	40	CHCB	
CCN(CC)c1ccc(CNCc2ccc(OC)cc2)cc1	6869701	SVUFGXYDOUBOFK-UHFFFAOYSA-N	298.430	3.831	10	40	CHCB	
COc1cc(/N=N/c2ccc(C)c(C)c2)cc(CO)c1O	70461654	CXKNPNBTBRZHBK-ISLYRVAYSA-N	286.331	3.925	10	40	CHCB	
Cc1cccc(/N=N\c2c(C)nc(N)nc2C)c1C	16930828	UGCRAIZPPRQWBP-HNENSFHCSA-N	255.325	3.708	10	40	CHCB	
CCS(=O)(=O)Nc1ccc(/N=N/c2ccccc2)cc1	5923641	ZSCOTFLDWJFLIR-FOCLMDBBSA-N	289.360	3.864	10	40	CHCB	
Cc1ccc(/C=C2\C=C(c3ccc(F)cc3)OC2=O)o1	409054288	FFLMRXHCRIKALM-XYOKQWHBSA-N	270.259	3.708	10	40	CHCB	
CCCCOc1ccccc1C(=O)Nc1ccc(N)cc1	19736602	DZSVONYENMOFTR-UHFFFAOYSA-N	284.359	3.700	10	40	CHCB	
COc1cccc2c(O)c(CN3CCCCC3)ccc12	13682086	HKNXMWUDFPCRBF-UHFFFAOYSA-N	271.360	3.540	10	40	CHCB	
Cc1ccc(/C=C2\SC(Nc3ccccc3)=NC2=O)o1	5589228	KCPNCMYJZPDALO-LCYFTJDESA-N	284.340	3.670	10	40	CHCB	
CCCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S	1454895	WEBGMYFQSCPUDT-XFXZXTDPSA-N	277.414	3.606	10	40	CHCB	
CCN1c2cc(C)c(CNC)cc2[C@@H](C)CC1(C)C	223782606	FCQSHCQEKHLXNZ-ZDUSSCGKSA-N	260.425	3.827	10	40	CHCB	
Cc1nc(N)nc(C)c1/N=N/c1cccc(Cl)c1	100364448	HTJXOSDUFADLRT-ISLYRVAYSA-N	261.716	3.744	10	40	CHCB	
CCCN1c2cc(OC)c(CNC)cc2[C@@H](C)CC1(C)C	223783912	TWDAAQHXFASWKA-ZDUSSCGKSA-N	290.451	3.917	10	40	CHCB	
Cc1c(Cl)cccc1NC(=O)c1ccsc1N	16991156	HRKRQDIECVZHOT-UHFFFAOYSA-N	266.753	3.544	10	40	CHCB	
CCOC(=O)c1ccc(/N=N/N2CCCCCC2)cc1	82276	SCESOHVNRQDFIW-WUKNDPDISA-N	275.352	3.738	10	40	CHCB	
COc1ccc([C@H](C)NCc2cc(Cl)ccc2O)cc1	40477056	VLRZSQMWFMECCZ-NSHDSACASA-N	291.778	3.905	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1ccccc1C(F)(F)F	21805695	SRSICUBFXFRVPB-UHFFFAOYSA-N	283.249	3.811	10	40	CHCB	
CCCN1c2cc(OC)c(CN)cc2[C@@H](C)CC1(C)C	223781651	LFUTWNNCTLFKBB-LBPRGKRZSA-N	276.424	3.656	10	40	CHCB	
CC(C)COc1ccc(C(=O)Nc2ccc(N)cc2)cc1	19736577	NIATXARWCKHUHW-UHFFFAOYSA-N	284.359	3.556	10	40	CHCB	
COc1ccc(NCc2ccccc2O)cc1Cl	19903519	FEGSIBNCYGURPK-UHFFFAOYSA-N	263.724	3.666	10	40	CHCB	
CCC[C@@H]1SC(=S)N(c2ccc(Cl)cc2)C1=O	1664697	ZFCUCPPMRSELCC-JTQLQIEISA-N	285.821	3.873	10	40	CHCB	
COc1cc(/C=C/c2ccc3ccccc3n2)cc(O)c1O	13137527	QVDXMWUWUZJCKK-SOFGYWHQSA-N	293.322	3.825	10	40	CHCB	
Oc1ccccc1C1=NN[C@@H](c2cc3ccccc3o2)C1	32690870	XVLBXRLYTKDDIO-CQSZACIVSA-N	278.311	3.577	10	40	CHCB	
O=C1N=C(S)S/C1=C\c1c(Cl)cccc1Cl	12428368	OTZKWVOYXVTTIH-YWEYNIOJSA-N	290.196	3.894	10	40	CHCB	in-vitro
CN(C)c1ccc(CNCc2ccc(Cl)cc2)cc1	7783414	ARQAPYCQFLVWJF-UHFFFAOYSA-N	274.795	3.696	10	40	CHCB	
COc1ccc2oc(=O)c(C3=CC=CCC3=S)c(C)c2c1	71405004	CZWDEYANOLFNAO-UHFFFAOYSA-N	298.363	3.823	10	40	CHCB	
Cc1ccc(NC(=S)NCc2ccccn2)cc1Cl	7526127	DKHDCTGKMYGFMN-UHFFFAOYSA-N	291.807	3.530	10	40	CHCB	
CCNCc1cc2c(cc1F)N(C)C(C)(C)C[C@H]2C	260722574	QEVRYANANHDSPM-LLVKDONJSA-N	264.388	3.657	10	40	CHCB	
CN(Cc1ccc(F)cc1)Cc1c(O)ccc2ccncc12	32888168	RDLXDVYYKJGRBH-UHFFFAOYSA-N	296.345	3.712	10	40	CHCB	
COc1ccccc1/N=N/Nc1ccccc1OC	16926792	PUHMFUUKPGNMJO-UHFFFAOYSA-N	257.293	3.815	10	40	CHCB	
Oc1ccc(-c2csc(-c3cccs3)n2)cc1O	14199966	XQTIWOJOYZYRMQ-UHFFFAOYSA-N	275.354	3.950	10	40	CHCB	
CCCOc1ccc(C(=O)C(=O)c2ccccc2)cc1	1705148	LHGLQBULRDQHRS-UHFFFAOYSA-N	268.312	3.541	10	40	CHCB	
CCCCCCc1c(C)c2cc(O)c(O)cc2oc1=O	8764830	AVPNUVDECPWAOQ-UHFFFAOYSA-N	276.332	3.635	10	40	CHCB	biogenic
Cc1ccc2c(c1)C(=O)[C@H](c1ccc3ccccc3n1)C2=O	100643655	LNSQAYMQAIWZBH-QGZVFWFLSA-N	287.318	3.706	10	40	CHCB	
COc1ccc(-n2c(C)cc3c2C[C@@H](C)CC3=O)cc1	2512784	RAOKKUXCVDIKBE-LLVKDONJSA-N	269.344	3.559	10	40	CHCB	
CC(C)c1nc2sc(C(=O)O)c(N)c2c2c1CCCC2	20057872	YYWLZVGCZKBORB-UHFFFAOYSA-N	290.388	3.579	10	40	CHCB	
Cc1nn(C(=S)S)c(C)c1/N=N\c1ccc(O)cc1	104230956	CMGGANCYPUIOJG-YPKPFQOOSA-N	292.389	3.684	10	40	CHCB	
CCOc1ccc(/C=C2\SC(SCC)=NC2=O)cc1	4433182	JAXKJRVATZFJIA-XFXZXTDPSA-N	293.413	3.809	10	40	CHCB	
COc1cccc(-c2nc(-c3ccc(O)c(O)c3)cs2)c1	12782351	XNDVSRUJGAMGGK-UHFFFAOYSA-N	299.351	3.897	10	40	CHCB	
Cc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1	34764836	QSDANLDUCCMGSN-FOCLMDBBSA-N	256.261	3.814	10	40	CHCB	
Cc1ccc2nc(-c3ccc(N(C)C)cc3)oc2c1	4127888	CKXGEGOHPQKTDS-UHFFFAOYSA-N	252.317	3.869	10	40	CHCB	
COC(=O)c1sc(SCc2ccccc2)cc1O	96510940	DQCMLYLFMZKKJA-UHFFFAOYSA-N	280.370	3.533	10	40	CHCB	
CCn1cnc2cc(NCc3ccccc3OC)ccc21	423345	YUUSTBZYPSXOMH-UHFFFAOYSA-N	281.359	3.677	10	40	CHCB	
Oc1ccc(-c2csc(Nc3ccccc3)n2)cc1O	573292	RWQCQQCPOZVTAA-UHFFFAOYSA-N	284.340	3.965	10	40	CHCB	
Cc1ccc(C)c(C2=C/C(=C/c3ccco3)C(=O)O2)c1	4832535	BJDPMCRWITWRPC-LCYFTJDESA-N	266.296	3.878	10	40	CHCB	
CC(=O)c1cccc(-n2c(C)cc3c2C[C@H](C)CC3=O)c1	6044193	BXICFSNMDASMRR-NSHDSACASA-N	281.355	3.753	10	40	CHCB	
C[C@@H]1CC(C)(C)N(C)c2ccc(/C=C\[N+](=O)[O-])cc21	208190790	GJQXJKRBSSRCAH-SKVAFPRGSA-N	260.337	3.656	10	40	CHCB	
COc1cc(/N=N\c2ccccc2C(=O)O)ccc1O	16977197	CZGWCKMLZNHPDG-NXVVXOECSA-N	272.260	3.514	10	40	CHCB	
CN(C)c1ccc(/C=C\c2ccc([N+](=O)[O-])cc2)cc1	31334773	NVLSIZITFJRWPY-ARJAWSKDSA-N	268.316	3.831	10	40	CHCB	
Cc1nn(CC(C)C)cc1NCc1ccc(N(C)C)cc1	256051711	KHFCVNRRUHOEKH-UHFFFAOYSA-N	286.423	3.526	10	40	CHCB	
CCCCOc1cccc(C(=O)Nc2ccc(N)cc2)c1	19736676	ZZTYLVPKTRGIJK-UHFFFAOYSA-N	284.359	3.700	10	40	CHCB	
COc1cc(/N=N/c2cc(C)cc(C)c2)cc(CO)c1O	70461653	UTUYNLLIZPZVFD-ISLYRVAYSA-N	286.331	3.925	10	40	CHCB	
Cc1ccc(C2=C/C(=C/c3ccc(C)o3)C(=O)O2)cc1	298010	LEINUBALYPYYNR-ZROIWOOFSA-N	266.296	3.878	10	40	CHCB	
COc1cccc(CNc2cccc3c2CCCC3)c1O	19906203	QSCSTJKYCDTMNJ-UHFFFAOYSA-N	283.371	3.892	10	40	CHCB	
CCCC[C@@H](CC)[C@@H]1NCCc2cc(O)c(O)cc21	7262029	WZELGCZLVTZCTN-BZNIZROVSA-N	263.381	3.501	10	40	CHCB	
CCCCCOC(=O)c1sc2nc(C)cc(C)c2c1N	1871165	PUTQFHFRAWNJEH-UHFFFAOYSA-N	292.404	3.842	10	40	CHCB	
Nc1sccc1C(=O)c1ccc(Cl)c(Cl)c1	27300456	YTPQPSZRWMGWSU-UHFFFAOYSA-N	272.156	3.868	10	40	CHCB	
COc1cc(/N=N/c2cccc(Cl)c2)cc(CO)c1O	70461992	FDMKCQUSZOFMFI-WUKNDPDISA-N	292.722	3.962	10	40	CHCB	
COc1ccc(C)cc1-n1c(C)cc(C(C)=O)c1C	32110342	ZFQHUEVREPUUIJ-UHFFFAOYSA-N	257.333	3.614	10	40	CHCB	
O=C(O)[C@@H]1Nc2c(Cl)ccc(Cl)c2[C@H]2C=CC[C@H]21	20242398	QUGMMFYCLGONIK-MVKOHCKWSA-N	284.142	3.532	10	40	CHCB	
Oc1ccccc1CNc1cc(F)ccc1Cl	44836110	JHUVPEDRHGEGPP-UHFFFAOYSA-N	251.688	3.797	10	40	CHCB	
O=C(O)CCCN1c2ccccc2Oc2ccccc21	85385215	GPLCRRWAVIIEOT-UHFFFAOYSA-N	269.300	3.795	10	40	CHCB	
CC(C)(C)N1C(=O)/C(=C\c2ccc(F)cc2)SC1=S	35040379	FGKIWCYSZVFOBL-DHZHZOJOSA-N	295.404	3.825	10	40	CHCB	
O=C1N=C(NC2CCCC2)S/C1=C/C=C/c1ccccc1	43080419	IZOKSVWDGYWCKL-LQAKELLUSA-N	298.411	3.745	10	40	CHCB	
Oc1ccc(/N=N\c2nc(C3CCCCC3)n[nH]2)cc1	102874632	XVMUHYOZQBQHFH-VLGSPTGOSA-N	271.324	3.973	10	40	CHCB	
Oc1ccc(F)cc1C1=NN[C@H](c2ccc(Cl)cc2)C1	502294	DKNYGBZIPJELHT-ZDUSSCGKSA-N	290.725	3.623	10	40	CHCB	biogenic
Cc1cccc(-n2c(C)cc(/C=C/C(=O)O)c2C)c1	20284389	HHKIUEUIVWSTKP-BQYQJAHWSA-N	255.317	3.500	10	40	CHCB	
CCCN1c2cc(C)c(CN)cc2[C@H](C)CC1(C)C	260719617	KKTGBWZLOVLUAN-CYBMUJFWSA-N	260.425	3.956	10	40	CHCB	
CCN1C(=O)/C(=C\c2cc(C)n(C)c2C)c2ccccc21	555209	WCYOHYGDRQATQE-WJDWOHSUSA-N	280.371	3.549	10	40	CHCB	
Cc1cc(CO)c(C)n1-c1cccc(Cl)c1Cl	8701694	KMPRRRAFSBOGFH-UHFFFAOYSA-N	270.159	3.893	10	40	CHCB	
Cc1ccc(C(=O)N(C(C)C)C(C)C)cc1/N=N/N(C)C	18152655	JQEOTXIMIBXSLR-ISLYRVAYSA-N	290.411	3.814	10	40	CHCB	
CS1(=O)=CC(c2ccccc2)=CC(c2ccccc2)=C1	17747079	PWXRTKWNGBUTLM-UHFFFAOYSA-N	280.392	3.841	10	40	CHCB	
O=C(O)[C@@H]1Nc2c(Cl)ccc(Cl)c2[C@@H]2C=CC[C@@H]12	20242394	QUGMMFYCLGONIK-OPVBNTEQSA-N	284.142	3.532	10	40	CHCB	
Cc1cc2nc(Cc3ccc(N)cc3)oc2cc1C	62719899	AOGBVLKOBPNWTP-UHFFFAOYSA-N	252.317	3.618	10	40	CHCB	
Cc1cc(CN)c(C)n1-c1ccc(F)c(C(F)(F)F)c1	34936149	RXJCPSNETYLTGZ-UHFFFAOYSA-N	286.272	3.711	10	40	CHCB	
CCNCc1cc2c(cc1OC)N(CC)C(C)(C)C[C@@H]2C	223786064	FQWOISKOVSEZPN-ZDUSSCGKSA-N	290.451	3.917	10	40	CHCB	
Cc1ccc(/C=C2/SC(=S)N(C(C)(C)C)C2=O)cc1	18039439	FNQJCNDEKHYGSR-FMIVXFBMSA-N	291.441	3.995	10	40	CHCB	
Cc1cc2n(n1)[C@@H](c1ccccc1O)Nc1c(C)cccc1-2	818116	ZICJSBUHJSPKGH-SFHVURJKSA-N	291.354	3.845	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ccccc1C	100503379	AMQXWOZFRGJOOB-FOWTUZBSSA-N	291.354	3.714	10	40	CHCB	
COc1cccc(/C=C2\C=C(c3ccc(C)cc3)OC2=O)c1	12630825	ZASAIMSBBRRWMC-MHWRWJLKSA-N	292.334	3.985	10	40	CHCB	
C[C@H](NCc1cc(Cl)ccc1O)c1ccccc1	19878490	WDUJPVMFWHEUPC-NSHDSACASA-N	261.752	3.896	10	40	CHCB	
Cc1cc(C(=O)O)c(C)n1-c1ccc(OC(C)C)cc1	20472689	KBUVJDGOTQRUHH-UHFFFAOYSA-N	273.332	3.580	10	40	CHCB	
C/C(=C1/SC(=S)NC1=O)c1ccc2ccccc2c1	5411660	IKASVUZEIWWJLM-LCYFTJDESA-N	285.393	3.719	10	40	CHCB	
CN(C)CCCNc1c2ccccc2nc2ccccc12	4362176	VJGUBCUGFXDMEX-UHFFFAOYSA-N	279.387	3.752	10	40	CHCB	
O=C1C=CC(=O)N1c1ccc(/N=N\c2ccccc2)cc1	100487431	DVNPYLMPVFDKGZ-ZCXUNETKSA-N	277.283	3.531	10	40	CHCB	
CC1(C)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1O	108815	PUCXBUHSSXLPTC-OAHLLOKOSA-N	267.328	3.506	10	40	CHCB	
C[C@@H]1CCCCN1C1=NC(=O)/C(=C\c2cccs2)S1	59497977	CRPSDGPLTUNEAB-QSARLWQPSA-N	292.429	3.593	10	40	CHCB	
COC(=O)c1sc(SCC(C)C)c(Cl)c1O	96510988	UCIRQGJPTWOVMU-UHFFFAOYSA-N	280.798	3.642	10	40	CHCB	
Oc1ccc(-c2csc(NC3CCCC3)n2)cc1O	14183954	XGLVGZPOXPEADJ-UHFFFAOYSA-N	276.361	3.576	10	40	CHCB	
Cc1coc2c1C(=O)c1ccc3c(c1C2=O)CCCC3(C)C	32273167	QHGPIJMPUOVBOL-UHFFFAOYSA-N	294.350	3.977	10	40	CHCB	biogenic,in-vitro
CCO/C=C1/SC(=S)N(c2ccc(C)cc2C)C1=O	4376993	IOOOVYMCIRQFMC-XYOKQWHBSA-N	293.413	3.546	10	40	CHCB	
COc1ccccc1C(=O)C(=O)c1ccc(C)cc1Cl	8369824	OWDFVRQWWDGTQA-UHFFFAOYSA-N	288.730	3.723	10	40	CHCB	
Cc1cc(N2CCCC2)ccc1/C=C/c1cc[n+](C)cc1	4932916	PFUNTUUPTWHMBP-UHFFFAOYSA-N	279.407	3.590	10	40	CHCB	
Cc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)c(C)c1	478080	BFMNDFYLVCPKBK-DHDCSXOGSA-N	277.323	3.680	10	40	CHCB	
CCN1c2cc(Cl)c(CN)cc2[C@@H](C)CC1(C)C	223780581	CLNMEPUOCIYNDI-JTQLQIEISA-N	266.816	3.911	10	40	CHCB	
CN(C)c1ccc(/C=C2\C=C(c3ccccc3)OC2=O)cc1	118514	DANSIMLWHXMFNU-FOWTUZBSSA-N	291.350	3.734	10	40	CHCB	
O=[N+]([O-])c1cccc(NCc2ccc(N3CCCC3)cc2)c1	386035831	SDSMIMHZPATWBF-UHFFFAOYSA-N	297.358	3.807	10	40	CHCB	
CC(C)(C)N1C(=O)/C(=C/c2cccc(F)c2)SC1=S	5371774	SZCCPOARGKDGJT-FLIBITNWSA-N	295.404	3.825	10	40	CHCB	
O=C1c2ccccc2C(=O)C1c1ccc(C(F)(F)F)cc1	100229169	DGRHWUCYLVPQJY-UHFFFAOYSA-N	290.240	3.868	10	40	CHCB	world
Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1ccccc1Cl	409065445	SGPYZKUOILJNSQ-BQYQJAHWSA-N	276.723	3.995	10	40	CHCB	
Cc1ccc(/C=C2\C=C(c3ccccc3)OC2=O)cc1	1725826	INPHSKFPFRVDJE-LFIBNONCSA-N	262.308	3.976	10	40	CHCB	
CCCCn1c(CCC(=O)O)ccc1-c1ccccc1	3634678	XEKJFLXFMXVBGK-UHFFFAOYSA-N	271.360	3.972	10	40	CHCB	
Nc1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1	20327088	HOJYOFMTJXFQKT-UHFFFAOYSA-N	281.142	3.828	10	40	CHCB	
COC(=O)c1cc(C)n(-c2cccc(Cl)c2)c1C	223703157	COEQOYDKAKELAS-UHFFFAOYSA-N	263.724	3.534	10	40	CHCB	
COc1cc([N+](=O)[O-])cc2c1N[C@@H](C(C)C)[C@@H]1CC=C[C@H]21	3998676	HIBSMHBAVKHZQH-ZOWXZIJZSA-N	288.347	3.713	10	40	CHCB	
O=[N+]([O-])c1ccc(N=Nc2ccc(O)cc2)c([N+](=O)[O-])c1	252500245	SQAYGJNMLDVSHZ-UHFFFAOYSA-N	288.219	3.624	10	40	CHCB	
Cc1cc(O)cc(O)c1/N=N/c1ccc([N+](=O)[O-])cc1	100742497	XDOOUKIUNUWEFT-CCEZHUSRSA-N	273.248	3.730	10	40	CHCB	
Cc1cccc(NC2=NC(=O)/C(=C\c3ccco3)S2)c1C	5813217	IBOQMIVTMJGCQB-NTEUORMPSA-N	298.367	3.979	10	40	CHCB	
CCNCc1cc2c(cc1F)N(C)C(C)(C)C=C2C	223800359	AIVPKPNKWMZZPE-UHFFFAOYSA-N	262.372	3.567	10	40	CHCB	
CC1=NN(c2ccccc2)C(=S)/C1=C/Nc1ccccn1	100098840	ZZVOWIIIFAYFOJ-SDNWHVSQSA-N	294.383	3.601	10	40	CHCB	
C[C@@H](CC(=O)NCc1ccc(N(C)C)cc1)c1ccccc1	15134706	RXNDFQVGCAJMJK-HNNXBMFYSA-N	296.414	3.563	10	40	CHCB	
CCCSc1nnc(-c2ccco2)c(-c2ccco2)n1	2236563	APQPZJUHUFMDMS-UHFFFAOYSA-N	287.344	3.894	10	40	CHCB	
Cc1ccccc1CNCc1cc(Cl)ccc1O	37718891	ONFSYVZQZVSKEY-UHFFFAOYSA-N	261.752	3.644	10	40	CHCB	
CC(C)CCc1ccc(CO)n1Cc1ccccc1	226025198	HPVYSCMPHMMKOX-UHFFFAOYSA-N	257.377	3.617	10	40	CHCB	
Cc1cc([C@H]2CCCCCN2Cc2ccccc2O)on1	19120318	QDKBIECLUJNWON-OAHLLOKOSA-N	286.375	3.806	10	40	CHCB	
Cc1cc2n(c1CN1CCCCC1)CCn1c(C)ccc1-2	509208	BAOFKHFGYMOQPA-UHFFFAOYSA-N	283.419	3.573	10	40	CHCB	
COc1cc2c(c([N+](=O)[O-])c1)N[C@@H](C(C)C)[C@@H]1CC=C[C@H]21	4123602	PJSSVBZCPVCAKH-ZOWXZIJZSA-N	288.347	3.713	10	40	CHCB	
Cc1cc(C(=O)c2sc3ccccc3c2O)c(C)n1C	12800328	QZVUCSBHROSZKO-UHFFFAOYSA-N	285.368	3.793	10	40	CHCB	
CCOc1cccc(CNc2ccc(C)cc2F)c1O	20371959	LXMTYIVFQXLYRM-UHFFFAOYSA-N	275.323	3.851	10	40	CHCB	
CCCNCc1cc(C)n(-c2cccc(C)c2)c1C	223665691	BRYQMRIRHQAZJX-UHFFFAOYSA-N	256.393	3.902	10	40	CHCB	
Cc1ccc(C2=NN[C@](C)(c3ccccc3O)S2)cc1	5745672	VUTYCCNLPWRDIN-INIZCTEOSA-N	284.384	3.572	10	40	CHCB	
CCc1ccc(CNc2ccc3c(c2)ncn3C)cc1	423335	PUUCZUBNYUXKOS-UHFFFAOYSA-N	265.360	3.748	10	40	CHCB	
Cc1cccc(C(=O)Nc2cccc(N3CCCC3)c2)c1	4575591	SBLGVPVFFKAOKA-UHFFFAOYSA-N	280.371	3.848	10	40	CHCB	
COC(=O)c1cc(C)n(-c2ccc(Cl)c(C)c2)c1C	223702337	CEHPERQGLVHYMT-UHFFFAOYSA-N	277.751	3.843	10	40	CHCB	
CCc1ccc(NC(=O)NCc2ccc(N(C)C)cc2)cc1	31726749	BEMVIUSASUMVAA-UHFFFAOYSA-N	297.402	3.637	10	40	CHCB	
CCCCCC(=O)N(CC)Cc1ccc(N(C)C)cc1	44010265	BQBYRYGDRYFDGD-UHFFFAOYSA-N	276.424	3.681	10	40	CHCB	
CCc1ccccc1-n1c(C)cc(/C=C/C(=O)O)c1C	20284851	UCNUTSLUCZNYJS-MDZDMXLPSA-N	269.344	3.754	10	40	CHCB	
C[C@H](/N=N/c1ccc(C(=O)O)cc1)c1ccccn1	20533619	IUNRMGGBAHBDFA-VXFCLOCWSA-N	255.277	3.625	10	40	CHCB	
COc1cc(/N=N/c2ccc(C)cc2)cc(C=O)c1O	70461663	OZUJLUBVQLYTIS-WUKNDPDISA-N	270.288	3.937	10	40	CHCB	
Cc1ccc(C(=O)Oc2ccccc2)cc1/N=N/N(C)C	18056568	BWZLIYAVTBMFEA-ISLYRVAYSA-N	283.331	3.775	10	40	CHCB	
CC(C)(C)N1C(=O)/C(=C/c2ccccc2F)SC1=S	5371737	QSTAHRURANTCTI-FLIBITNWSA-N	295.404	3.825	10	40	CHCB	
Oc1ccc(Cl)cc1CNCc1cccc(Cl)c1	40477044	GFYYYFAFDRTOKG-UHFFFAOYSA-N	282.170	3.989	10	40	CHCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccs1	100148316	VUYSZSSFJKWRMX-GXDHUFHOSA-N	268.341	3.554	10	40	CHCB	
CCc1ccc(NC2=NC(=O)/C(=C\c3ccco3)S2)cc1	5372703	ADRPXXZHAZBBIN-GXDHUFHOSA-N	298.367	3.924	10	40	CHCB	
O=[N+]([O-])c1ccc2c3c1[C@H]1C=CC[C@@H]1CN3C[C@H]1CC=C[C@H]21	5390783	PCLDVAXURCIUCS-MQYQWHSLSA-N	294.354	3.748	10	40	CHCB	
Nc1ccc(Cc2nnc(-c3ccc(Cl)cc3)o2)cc1	19771882	BPZFSCCXECNILB-UHFFFAOYSA-N	285.734	3.563	10	40	CHCB	
O=C1[C@@H](/N=N/c2ccccc2)Sc2nc3ccccc3n21	104245805	KXHFBDPRZYXQAP-BZSIDJSBSA-N	294.339	3.892	10	40	CHCB	
CCCNCc1ccc2c(c1)[C@@H](C)CC(C)(C)N2C	223786400	SWGAHPXGUNSSSJ-ZDUSSCGKSA-N	260.425	3.908	10	40	CHCB	
CCC1(c2cccc(C)c2)C(=O)c2ccccc2C1=O	408733039	DMZUPUDHMWEPCD-UHFFFAOYSA-N	264.324	3.722	10	40	CHCB	
Cc1cccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)n1	202224	ZXYULNRJXNYFIE-UHFFFAOYSA-N	299.355	3.668	10	40	CHCB	
CCOC(=O)[C@H](/N=N/c1ccccc1)C(=O)c1ccccc1	100331470	DLECBBNFHIPMHB-AMGRQBIBSA-N	296.326	3.585	10	40	CHCB	
Cc1cc(C)c2oc(Cc3ccc(N)cc3)nc2c1	62719896	GETDOZBZGHMXHG-UHFFFAOYSA-N	252.317	3.618	10	40	CHCB	
c1ccc2c(c1)ccc1nc3c(ccc4nsnc43)nc12	5379799	FXRJTLZKJMBPIM-UHFFFAOYSA-N	288.335	3.941	10	40	CHCB	
Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(N(C)C)cc3)oc12	226268826	BIHHWNNIGDBEPD-UHFFFAOYSA-N	297.314	3.777	10	40	CHCB	
Cc1ccc(C)n1-c1ccc(C(=O)OC(C)C)cc1	8733450	KBCPBRQHJSELBV-UHFFFAOYSA-N	257.333	3.659	10	40	CHCB	
C[C@H](CC(=O)NCc1ccc(N(C)C)cc1)c1ccccc1	15134707	RXNDFQVGCAJMJK-OAHLLOKOSA-N	296.414	3.563	10	40	CHCB	
Cc1cc(C)cc(/N=N/c2ccc(O)c(CO)c2)c1	70461652	RSFGPCFURFFKJD-WUKNDPDISA-N	256.305	3.917	10	40	CHCB	
CCNCc1cc(C)n(-c2cccc(Cl)c2)c1C	223670817	CIYFOCCISOWDMP-UHFFFAOYSA-N	262.784	3.857	10	40	CHCB	
CCc1ccccc1C1(C)C(=O)c2ccccc2C1=O	1564126	RPEYWGQLFFWTLT-UHFFFAOYSA-N	264.324	3.586	10	40	CHCB	
Cc1cc(C)c2c(c1)C(=O)C(=O)c1cc(C)cc(C)c1-2	1722240	SPGRRQBIIDFRSZ-UHFFFAOYSA-N	264.324	3.966	10	40	CHCB	
Cc1ccc(NC(=O)Nc2nc3ccccc3n2C)cc1	27924119	AECRGHKXFXCIQK-UHFFFAOYSA-N	280.331	3.526	10	40	CHCB	
O=C1c2ccccc2-c2onc3c(N4CCCC4)ccc1c23	506498	OWTBWQZFBJKHQI-UHFFFAOYSA-N	290.322	3.639	10	40	CHCB	
Cc1ccc(-n2c(C)cc(/C=C/C(=O)O)c2C)cc1C	21952503	VAGGIKSVCMQVHC-SOFGYWHQSA-N	269.344	3.809	10	40	CHCB	
CCC(=O)Nc1ccc([C@@H](C)NCc2ccccc2O)cc1	58440378	WQGDDNHCKYUWRV-CYBMUJFWSA-N	298.386	3.592	10	40	CHCB	
COc1cc(/N=N/c2ccc(Cl)cc2)cc(CO)c1O	70461996	GMBRNWAJBRLTGG-WUKNDPDISA-N	292.722	3.962	10	40	CHCB	
CC(=O)Nc1ccc(NCc2cc(Cl)ccc2O)cc1	19885891	REYDWIWBNAHRIB-UHFFFAOYSA-N	290.750	3.616	10	40	CHCB	
COc1cc2c(cc1CN)[C@H](C)CC(C)(C)N2C(C)C	223781798	GCRYYTXQIHLHHN-GFCCVEGCSA-N	276.424	3.655	10	40	CHCB	
Cc1c(C(=O)O)cc(C(C)(C)C)n1-c1ccccc1	113685	NHLBUGVWPXSFTL-UHFFFAOYSA-N	257.333	3.781	10	40	CHCB	
CN(C)Cc1cc(C(C)(C)c2ccccc2)ccc1O	1683260	VCUAKKOSVKUSHQ-UHFFFAOYSA-N	269.388	3.780	10	40	CHCB	
Cc1cc(CO)c(C)n1-c1cc(Cl)cc(Cl)c1	32118028	GUDLAMHFNNLIKP-UHFFFAOYSA-N	270.159	3.893	10	40	CHCB	
Cc1ccc(NCc2ccc(N(C)C)c([N+](=O)[O-])c2)c(C)c1	226242069	IGUOAAKHLYHNBJ-UHFFFAOYSA-N	299.374	3.890	10	40	CHCB	
Cc1cc2c(cc1/C=C\[N+](=O)[O-])[C@@H](C)CC(C)(C)N2C	208230894	GLULKUURFHNCHB-DGMVEKRQSA-N	274.364	3.964	10	40	CHCB	
COc1ccc(-n2c(C)cc(-c3csc(N)n3)c2C)cc1	3335936	OHUSIZLKFDJJCN-UHFFFAOYSA-N	299.399	3.808	10	40	CHCB	
COc1ccccc1/C=C1\C=C(c2ccc(C)cc2)OC1=O	13590728	DGONBUSLNDQYDK-LFIBNONCSA-N	292.334	3.985	10	40	CHCB	
Oc1ccc2ccncc2c1CN1CCc2sccc2C1	14163800	OZFXJYLHRUNDOZ-UHFFFAOYSA-N	296.395	3.560	10	40	CHCB	
CCN(CC)c1ccc(CNc2ccccn2)cc1	19772617	KJQPOHCDURLNCV-UHFFFAOYSA-N	255.365	3.540	10	40	CHCB	
CN(C)c1ccc(/C=C/c2ccc3ccccc3[n+]2[O-])cc1	17062645	LDOFSSMCDIOIDY-UKTHLTGXSA-N	290.366	3.710	10	40	CHCB	
Cc1ccc(/C=C2\C=C(c3cccs3)OC2=O)o1	409054154	SBFALCGGWOPOHA-JXMROGBWSA-N	258.298	3.631	10	40	CHCB	
CN(/N=N/c1ccccc1C(=O)O)C1CCCCC1	1702176	FPKJRBVFBANSRV-FOCLMDBBSA-N	261.325	3.648	10	40	CHCB	
COc1ccc2c(C)c(C3=CC=CCC3=S)c(=O)oc2c1	71405005	WVBWOGOTARKYHQ-UHFFFAOYSA-N	298.363	3.823	10	40	CHCB	
CC1=CC(C)(C)N(C(C)C)c2cc(C)c(CN)cc21	223795797	VHOKJGGQUDQNBJ-UHFFFAOYSA-N	258.409	3.864	10	40	CHCB	
Cc1ccc(C)n1-c1cccc(C(=O)N2CCC(C)CC2)c1	7468247	WRMDCWRIXINKQX-UHFFFAOYSA-N	296.414	3.966	10	40	CHCB	
Cc1ccc(/N=N/c2c(C)nn(C(N)=S)c2C)c(C)c1	16928712	YMYQNESVVFFCCG-WUKNDPDISA-N	287.392	3.624	10	40	CHCB	
CN(C)c1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)cc1	33034243	ZVPSCCNXHDKDRA-OQLLNIDSSA-N	298.773	3.899	10	40	CHCB	
COc1cc(/N=N/c2cccc(C)c2C)cc(CO)c1O	70461655	CKUTUMLPAWBYKQ-ISLYRVAYSA-N	286.331	3.925	10	40	CHCB	
O=C1/C(=C\c2ccc(Cl)cc2)SC(=S)N1C1CC1	1578250	RVXACXPLFMARGJ-YRNVUSSQSA-N	295.816	3.704	10	40	CHCB	
CCOc1cccc(CN[C@H](C)c2ccc(F)cc2)c1O	20095525	FCCJHGQHMFGVEV-GFCCVEGCSA-N	289.350	3.781	10	40	CHCB	
O=C(C1CCCC1)N(Cc1ccco1)Cc1ccccc1O	71797586	ASVVWZPJQGKLFI-UHFFFAOYSA-N	299.370	3.704	10	40	CHCB	
CC(=O)Nc1ccc(/N=N\c2ccccc2)cc1[N+](=O)[O-]	102806264	TZTUKWOLPSCNFN-MSUUIHNZSA-N	284.275	3.969	10	40	CHCB	
Cc1ccsc1/C=C1/SC(N2CCCCC2)=NC1=O	82757	KUIBNELVDWITNF-FMIVXFBMSA-N	292.429	3.513	10	40	CHCB	
Oc1ccc(Br)cc1CNc1ccccc1	76275359	ZGRXFBIGVXAXAE-UHFFFAOYSA-N	278.149	3.767	10	40	CHCB	
C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@H]3[C@@H]1CCC2=O	4096681	SWINWPBPEKHUOD-JPVZDGGYSA-N	286.371	3.523	10	40	CHCB	endogenous,in-man
Oc1ccc(NCc2c(F)cccc2Cl)cc1	118705	KKAODZRNZWOHJG-UHFFFAOYSA-N	251.688	3.797	10	40	CHCB