smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(N/C=C2/SC(=S)N(C)C2=O)cc1Cl	6449771	IAWNZEQOZQKIGP-UXBLZVDNSA-N	298.820	3.392	10	40	CGCB	
CN(Cc1ccc(N(C)C)cc1)C(=O)NCc1ccccc1	17115618	FKXNKHIXAJWSRC-UHFFFAOYSA-N	297.402	3.094	10	40	CGCB	
O=[N+]([O-])c1ccccc1/N=N/c1ccc(O)cc1O	18023913	FIIZIGIBHJBQIJ-BUHFOSPRSA-N	259.221	3.421	10	40	CGCB	
CC/C(=C/c1cc[n+](C)cc1)Nc1ccc(C)cn1	17429510	UFWKDVVTHHLOAL-UHFFFAOYSA-O	254.357	3.078	10	40	CGCB	
Cc1cc(/N=N/c2ccc(N(C)C)cc2)cc(C)[n+]1[O-]	18212191	CIUABDWQKGUUIS-WUKNDPDISA-N	270.336	3.418	10	40	CGCB	
Nc1ccc(Cc2nc(-c3ccc(F)cc3)no2)cc1	19772003	ALBUFHBJLJIECR-UHFFFAOYSA-N	269.279	3.049	10	40	CGCB	
COCCc1ccc(C=O)n1Cc1ccc(Cl)cc1	226030947	ZRXZBAMTWLJNHH-UHFFFAOYSA-N	277.751	3.191	10	40	CGCB	
COc1ccccc1CNCc1ccc(N(C)C)cc1	13718336	UWCNXOZKPLUZLX-UHFFFAOYSA-N	270.376	3.051	10	40	CGCB	
O=C1c2ccccc2C(=O)C1/N=N/c1ccccc1	100486187	LWVSYXZVCSDZNZ-WUKNDPDISA-N	250.257	3.218	10	40	CGCB	
Nc1ccc(Oc2ccc(C(=O)N3CCCCC3)cc2)nc1	45795902	DAOSVZRQXUIDCK-UHFFFAOYSA-N	297.358	3.082	10	40	CGCB	
Cc1ccc(Cl)cc1NC(=O)Cc1ccc(N)cc1	19426933	SNOPXHPIDRTNIX-UHFFFAOYSA-N	274.751	3.412	10	40	CGCB	
Cc1ccc(C)n1-c1ccc([C@@H]2CCCCN2C=O)cn1	72216794	WEGYSSNPARTKDN-INIZCTEOSA-N	283.375	3.173	10	40	CGCB	
COc1ccc(/N=N/c2ccc(O)c(CO)c2)cc1	70461958	CADYNBYFSBUHAG-FOCLMDBBSA-N	258.277	3.309	10	40	CGCB	
COc1ccc(O)c(CN[C@@H](C)Cc2ccccc2C)c1	37777306	XXNMCZXMMZABNT-AWEZNQCLSA-N	285.387	3.430	10	40	CGCB	
Oc1ccc(Cl)cc1CNCc1ccc(F)cc1	19943860	PPURYYVLUUASPE-UHFFFAOYSA-N	265.715	3.475	10	40	CGCB	
Oc1cc2c(cc1O)Sc1cc(O)c(O)cc1S2	3843434	KPWWYSXDMXFVIW-UHFFFAOYSA-N	280.326	3.125	10	40	CGCB	biogenic
Cc1ccc(NC(=O)COc2ccc(N)cc2)cc1Cl	31896077	OOGCITYAUQNYKK-UHFFFAOYSA-N	290.750	3.248	10	40	CGCB	
CC[C@H](C(=O)O)N(CC)c1ccc(OC)c(Cl)c1	225002861	USSKNOZWUKDHMH-LLVKDONJSA-N	271.744	3.038	10	40	CGCB	
CCOC(=O)c1nc[nH]c1/N=N/c1cc(O)ccc1C	6160245	JBLYQMKIEZECLH-WUKNDPDISA-N	274.280	3.016	10	40	CGCB	
Cc1cccc(C=C2C(=O)OC3(CCCCC3)OC2=O)c1	408770648	ZVFZNPJOZLXWFG-UHFFFAOYSA-N	286.327	3.139	10	40	CGCB	
COc1cc(C)cc(CN2CCc3ccccc3C2)c1O	89568899	HWAOJIWFWFXLLY-UHFFFAOYSA-N	283.371	3.268	10	40	CGCB	
CCN(CC)c1ccc(/N=N/C(C(C)=O)C(C)=O)cc1	59662143	QKWUSQKSLUWDOB-WUKNDPDISA-N	275.352	3.163	10	40	CGCB	
O=C1/C(=C/c2cccnc2)SC(=S)N1c1ccccc1	8644086	ACEBUKNCKLMIFE-LCYFTJDESA-N	298.392	3.487	10	40	CGCB	
CC1(c2ccccc2)OC(=O)C(=Cc2ccccc2)C(=O)O1	378506	WCULJZHLXCSKHM-UHFFFAOYSA-N	294.306	3.043	10	40	CGCB	
CN(Cc1ncc[nH]1)Cc1cc(C(C)(C)C)ccc1O	67515413	TYNFAGHDAMIUAZ-UHFFFAOYSA-N	273.380	3.045	10	40	CGCB	
Cc1ccc(C)n1-c1ccc(CNC(=O)NC2CC2)cc1	58006351	HZWOTXXIMKIKNJ-UHFFFAOYSA-N	283.375	3.056	10	40	CGCB	
O=C(CSc1nccs1)N1CCCc2ccccc21	36612817	KEXPAKYIJKHBGG-UHFFFAOYSA-N	290.413	3.215	10	40	CGCB	
COc1cccc(CNc2ccc(F)c([N+](=O)[O-])c2)c1O	41324	ZGPKQJAKEQZFLZ-UHFFFAOYSA-N	292.266	3.060	10	40	CGCB	
O=C1c2ccccc2C(=O)C1Sc1ccc([N+](=O)[O-])cc1	103108780	HBVAZWVCCTWMBP-UHFFFAOYSA-N	299.307	3.135	10	40	CGCB	
CN(C)c1ccc(/C=C/c2nc(=O)c3ccccc3o2)cc1	4115822	PESIVUUPADYIOC-FMIVXFBMSA-N	292.338	3.424	10	40	CGCB	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\N1CCCCC1	95471515	CVTBCWGHHFVETO-VBKFSLOCSA-N	283.375	3.087	10	40	CGCB	
Nc1ccc(NC(=O)COc2ccc3ccccc3c2)cc1	22219790	UWILUIKKBHGPJU-UHFFFAOYSA-N	292.338	3.440	10	40	CGCB	
COCCNCc1cc(C)n(-c2ccccc2Cl)c1C	223670568	LPFLKZROIUABNI-UHFFFAOYSA-N	292.810	3.484	10	40	CGCB	
CCNCc1ccc(N2CCCC2)cc1C(F)(F)F	95093808	CISGBVSQGQUXSJ-UHFFFAOYSA-N	272.314	3.415	10	40	CGCB	
COc1ccc(-n2c(C)cc(CCC(=O)O)c2C)cc1	19949633	DINVOYSBPFYPGP-UHFFFAOYSA-N	273.332	3.120	10	40	CGCB	
COc1ccc(N2CCC(Nc3cnoc3C)CC2)cc1	96009182	TYPSYELPLLYSIS-UHFFFAOYSA-N	287.363	3.073	10	40	CGCB	
Cc1cc(C(N)=O)c(C)n1-c1ccc(C(C)C)cc1	46708492	VJGISJILPIDAGQ-UHFFFAOYSA-N	256.349	3.316	10	40	CGCB	
CCN1C(=O)/C(=C/c2ccc(C)cc2)SC1=S	4812720	MZGGFFQPFUTXDX-FLIBITNWSA-N	263.387	3.216	10	40	CGCB	
Oc1ccccc1[C@H]1Nc2cc(Cl)ccc2C2=NCCN21	12188493	MXYSTKGPXHJCCO-INIZCTEOSA-N	299.761	3.232	10	40	CGCB	
O=C(O)c1ccccc1N=[N+]([O-])c1ccccc1C(=O)O	111907724	MBUVKGDWMUDLBP-UHFFFAOYSA-N	286.243	3.009	10	40	CGCB	
O=[N+]([O-])c1cccc(/N=N\c2ccc(O)cc2O)c1	102847865	VXGDALQPLLWULX-YPKPFQOOSA-N	259.221	3.421	10	40	CGCB	
CC(C)(C)c1cnc(SCc2cc(=O)c(O)co2)s1	96469788	GYZXGQAZWKNTKL-UHFFFAOYSA-N	297.401	3.392	10	40	CGCB	
COc1ccc(N2CCN(CCc3ccccc3)CC2)cc1	34578604	BNSUYIJRENQYLQ-UHFFFAOYSA-N	296.414	3.060	10	40	CGCB	
CC(/C=C1\SC(=S)NC1=O)=C\c1ccccc1	13659716	YUDRVKDFMJRZMZ-BGZVTZOUSA-N	261.371	3.122	10	40	CGCB	
O=C1NC(=S)S/C1=C\c1cccc2ccccc12	1452720	KHWBBJGNDBRXEW-WQLSENKSSA-N	271.366	3.329	10	40	CGCB	
Cc1ccc(O)c(C2=NN[C@@H](c3ccccc3F)C2)c1	547883	PFAQZKXFSUOCOD-CQSZACIVSA-N	270.307	3.278	10	40	CGCB	
COCCNCc1cc(C)n(-c2ccccc2C)c1C	223665396	NKKLMBOTDRNYPT-UHFFFAOYSA-N	272.392	3.139	10	40	CGCB	
O=C1/C(=C\c2cccc(F)c2)SC(=S)N1C1CC1	1578244	KRNYRKCIDOYZBI-YRNVUSSQSA-N	279.361	3.189	10	40	CGCB	
CCOc1nc(N)nc(C)c1/N=N\c1ccccc1C	104237244	CTIDWVNMDXBEER-HNENSFHCSA-N	271.324	3.490	10	40	CGCB	
c1cc(N2CCCCC2)ccc1CN[C@@H]1CCN(C2CC2)C1	69286887	XBCPEYGTAFYTNS-QGZVFWFLSA-N	299.462	3.003	10	40	CGCB	
[N-]=[N+]=NC[C@H](O)COc1cccc2[nH]c3ccccc3c12	65734485	HETBXCZVCSTHDV-JTQLQIEISA-N	282.303	3.371	10	40	CGCB	in-vitro
O=C1N=C(N2CCCC2)S/C1=C\c1c[nH]c2ccccc12	6759400	VKBFDULNZJHMTM-ZROIWOOFSA-N	297.383	3.234	10	40	CGCB	
Nc1ccc(Nc2cccc(C(F)(F)F)c2)nc1	481375	GYMURAWICKNNOQ-UHFFFAOYSA-N	253.227	3.426	10	40	CGCB	
CCc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1	13943583	WPZBCCVDJCPNEH-FLIBITNWSA-N	263.387	3.080	10	40	CGCB	
O=C(O)c1cc(-c2ccccc2)c2cc(O)c(O)cc2n1	1775969001	RNCGJWOSHJXMBU-UHFFFAOYSA-N	281.267	3.011	10	40	CGCB	
CC(/C=C1\SC(=S)N(C)C1=O)=C\c1ccccc1	5024706	NAMJNUNGERIUIX-RFDRRPSGSA-N	275.398	3.464	10	40	CGCB	
CC[C@H](NC(=O)c1cccc(COC)c1)c1ccccc1O	89947922	JXVZMABDIOHPDP-INIZCTEOSA-N	299.370	3.420	10	40	CGCB	
O=C(O)c1ccccc1NCc1cc(Cl)ccc1O	36891489	WEIRXBLCHCNAJI-UHFFFAOYSA-N	277.707	3.356	10	40	CGCB	
N=C1/C(=C\c2ccco2)C(=O)N=C2Sc3ccccc3N12	13540157	IGTWPYCTYJTMPS-YDXUAOLHSA-N	295.323	3.149	10	40	CGCB	
Nc1ccc(CC(=O)Oc2cccc(Cl)c2)cc1	225395847	NAFWAGHWBIOSQP-UHFFFAOYSA-N	261.708	3.070	10	40	CGCB	
O=[N+]([O-])c1cccnc1NCc1ccc(N2CCCC2)cc1	29625166	JCQMIXBCKGDXPO-UHFFFAOYSA-N	298.346	3.202	10	40	CGCB	
CN(Cc1ccccc1O)C(=O)c1nccc2ccccc12	58425839	NOQGGNVKAOGXRT-UHFFFAOYSA-N	292.338	3.213	10	40	CGCB	
CN(C)c1ccc(/C=C2\C(=O)N(C)c3ccccc32)cc1	586193	TUNFCKFZFPSXAU-VBKFSLOCSA-N	278.355	3.270	10	40	CGCB	
CCCCCN/C(C)=C1\C(=O)N(c2ccccc2)N=C1C	17009520	SGCNTIFUJRDGOF-SSZFMOIBSA-N	285.391	3.463	10	40	CGCB	
Cc1cc2oc(=O)cc(C)c2cc1Oc1ccc(N)cn1	6412964	ZAAAMGXEZPTJDC-UHFFFAOYSA-N	282.299	3.179	10	40	CGCB	
COc1ccc(N2C[C@@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1	216766676	NNGIFYRVPDIKNQ-PHIMTYICSA-N	264.325	3.086	10	40	CGCB	
O=C1c2ccccc2-c2nnc3c(c21)CCCCCC3	33176	MSSNJOXLMIJFSE-UHFFFAOYSA-N	264.328	3.347	10	40	CGCB	
COc1ccc(C(=O)Nc2ccc(N)cc2)cc1Cl	227157284	KOVRCWOWJKPQIM-UHFFFAOYSA-N	276.723	3.183	10	40	CGCB	
CC(C)Oc1cccc(/C=C2\SC(S)=NC2=O)c1	6828278	OMFWLYLAOJXAOG-XFFZJAGNSA-N	279.386	3.374	10	40	CGCB	in-vitro
CCOc1ccc(/C=C2\SC(=O)NC2=S)cc1	16684082	MNAKBGVLXHCDLP-YFHOEESVSA-N	265.359	3.210	10	40	CGCB	
COc1ccc2oc(Cc3ccc(N)cc3)nc2c1	62719905	VUMQYIOSHAYMMA-UHFFFAOYSA-N	254.289	3.009	10	40	CGCB	
Oc1ccccc1[C@@H]1NCc2ccccc2-n2cccc21	55211077	IPGVWGIPUHTLOR-SFHVURJKSA-N	276.339	3.376	10	40	CGCB	
COC(=O)c1ccccc1SCc1ccc(N)cc1	85392138	KQPLRAGUJHZLGL-UHFFFAOYSA-N	273.357	3.348	10	40	CGCB	
Oc1ccc(Cl)cc1[C@H]1CC(c2ccccc2)=NN1	568231	FHFUPWMGUCNDKN-CQSZACIVSA-N	272.735	3.484	10	40	CGCB	
O=S(=O)(O)c1cc(/N=N\c2ccccc2)ccc1O	104366597	UXBSELBRJZPCKJ-YPKPFQOOSA-N	278.289	3.054	10	40	CGCB	
Cc1ccc(N2C(=O)[C@H](C)SC2=S)cc1Cl	2030334	ABIQNIHMLYCHIZ-ZETCQYMHSA-N	271.794	3.402	10	40	CGCB	
CC1=NN(C(=O)c2ccccc2)C(=O)/C1=C/c1ccccc1	408938273	PUHBCPAYNLZVPG-FOWTUZBSSA-N	290.322	3.129	10	40	CGCB	
COc1ccc([C@@H]2NN=C(c3ccccc3O)S2)cc1	759393	CXHQTRSJRJMWSF-CQSZACIVSA-N	286.356	3.098	10	40	CGCB	
CC(=O)Nc1sc(-c2ccccc2)cc1C(=O)O	1965150	QJOAPNYZZTXSHM-UHFFFAOYSA-N	261.302	3.072	10	40	CGCB	
COC(=O)[C@H](Sc1nccs1)c1ccc(F)cc1	96409773	SAILMWAVTIZSTD-SNVBAGLBSA-N	283.349	3.289	10	40	CGCB	
O=C1OC(c2ccc(F)cc2)=C/C1=C\c1ccco1	409050907	CVJGYWCYTLOFQX-DHZHZOJOSA-N	256.232	3.400	10	40	CGCB	
CCN(CC)c1ccc(CNC(=O)C2CCCC2)cc1	79390107	UDAHKZMRCBUMKT-UHFFFAOYSA-N	274.408	3.339	10	40	CGCB	
Oc1ccccc1[C@@H]1Nc2cc(Cl)ccc2C2=NCCN21	12188490	MXYSTKGPXHJCCO-MRXNPFEDSA-N	299.761	3.232	10	40	CGCB	
Cc1occc1C(=O)NCc1ccc(N2CCCC2)cc1	32914698	JQSPMXDQRJJNMV-UHFFFAOYSA-N	284.359	3.118	10	40	CGCB	
CCOc1ccc(O)c(CN[C@H]2CCOc3ccccc32)c1	69560354	GZAWPXOQRMPFTK-INIZCTEOSA-N	299.370	3.404	10	40	CGCB	
CCO/C(O)=C1/SC(c2ccc(Cl)cc2)=NC1=O	100328638	RUUKJXNHXPIRKG-FMIVXFBMSA-N	283.736	3.124	10	40	CGCB	
Cc1cc2n(n1)[C@@H](c1cccc(O)c1O)Nc1ccccc1-2	817706	MJBQIFVKUPOKBC-KRWDZBQOSA-N	293.326	3.242	10	40	CGCB	
CCOC(=O)c1ccccc1-n1c(C)cc(C=O)c1C	8733461	MMSNXTRUFXDDIV-UHFFFAOYSA-N	271.316	3.083	10	40	CGCB	
CC(C)(C)c1cc(O)c(O)c(CN2CCCCC2)c1	9515863	CJRATQLRMILMBJ-UHFFFAOYSA-N	263.381	3.381	10	40	CGCB	
CCOC(=O)c1sc2sc(C(C)=O)c(C)c2c1O	1395717	AHLOHMBMWUCMBZ-UHFFFAOYSA-N	284.358	3.356	10	40	CGCB	
C/C(=C/C(=O)N(C)[C@H](C)c1ccccc1O)C1CC1	96485651	PDWCVWKZTMEACL-NLYDNYMLSA-N	259.349	3.268	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C=O)cc1	16160908	HCUBEORJAFNPMY-BOPFTXTBSA-N	290.322	3.305	10	40	CGCB	
CCOc1nc(N)nc(C)c1/N=N\c1ccccc1OC	104237254	WRCWWLWKPBMCAH-HNENSFHCSA-N	287.323	3.190	10	40	CGCB	
O=S(=O)(O)/N=N/c1ccc(OCc2ccccc2)cc1	18038076	PBEGACORNQUPJD-CCEZHUSRSA-N	292.316	3.152	10	40	CGCB	
C[C@@H]1SC(=S)N(c2ccc(Cl)cc2)C1=O	1680381	IBWJXVVIEGGYGU-LURJTMIESA-N	257.767	3.093	10	40	CGCB	
CN(C)c1ccc(-c2nc3ccc(N)cc3o2)cc1	37328299	NXZYTKOQFULGFE-UHFFFAOYSA-N	253.305	3.143	10	40	CGCB	
CCO[C@H](C)c1nc(-c2ccc(O)c(O)c2)cs1	96433574	QMXHYEGCIWQQLV-MRVPVSSYSA-N	265.334	3.319	10	40	CGCB	
Cc1cccc(-n2c(C)cc(CCC(=O)O)c2C)c1	57544997	OXJOXQGJRFHDOH-UHFFFAOYSA-N	257.333	3.420	10	40	CGCB	
O=C1CSC(=S)N1Cc1cccc(C(F)(F)F)c1	1772714739	OWXQPHLUPWMERS-UHFFFAOYSA-N	291.319	3.066	10	40	CGCB	
CCCN1C(=O)/C(=C/c2cccs2)SC1=S	2785038	AUABYSKUBPFWHM-CLFYSBASSA-N	269.416	3.359	10	40	CGCB	
CN(Cc1ccccc1O)C(=O)Nc1ccc(F)cc1	32927839	PDINAXZDPIXGRH-UHFFFAOYSA-N	274.295	3.195	10	40	CGCB	
CS(=O)(=O)Nc1ccc(/N=N/c2ccccc2)cc1	17836228	NOFXEIKOXYURSY-CCEZHUSRSA-N	275.333	3.474	10	40	CGCB	
Cc1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1C	168129764	AMDMTIXPPVKNAZ-UHFFFAOYSA-N	299.399	3.012	10	40	CGCB	
Nc1nc(N)c(/N=N\c2ccc(Cl)cc2Cl)c(O)n1	17837290	PEHMTYACRYIDSS-ZCXUNETKSA-N	299.121	3.069	10	40	CGCB	
O=C1Nc2ccccc2/C1=C\c1c[nH]c2ncccc12	3807952	DYDCDWVYRSJCRI-MDWZMJQESA-N	261.284	3.056	10	40	CGCB	
CN1N=C(C(C)(C)C)/C(=C\c2ccc(N(C)C)cc2)C1=O	100252562	PFTBDBSGXHXHRE-SDNWHVSQSA-N	285.391	3.010	10	40	CGCB	
Cc1cc(Cl)c2c(c1N)C(=O)c1ccccc1C2=O	4128057	XHWWVXZEALFXQA-UHFFFAOYSA-N	271.703	3.006	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccccc1	100149002	DSERYMNADDJALG-VBKFSLOCSA-N	277.327	3.405	10	40	CGCB	
C[C@H]1SC(=S)N(c2ccc(Cl)cc2)C1=O	2045564	IBWJXVVIEGGYGU-ZCFIWIBFSA-N	257.767	3.093	10	40	CGCB	
C/C(=C1/SC(=S)NC1=O)c1ccc(Cl)cc1	976705	YZYADDJPWFASRP-TWGQIWQCSA-N	269.778	3.219	10	40	CGCB	
Nc1ccc(N2CCN(c3ccccc3Cl)CC2)cc1	16124015	QQZMIVRUPVSSTO-UHFFFAOYSA-N	287.794	3.249	10	40	CGCB	
Cc1cccc(NC(=O)CCc2ccc(N)cc2)c1	20186692	ZFUVRHNDECOPTH-UHFFFAOYSA-N	254.333	3.149	10	40	CGCB	
CCc1ccc(NC(=O)Cc2ccc(N)cc2)cc1	20185777	CSDMKTPZPFEVAE-UHFFFAOYSA-N	254.333	3.012	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1ccc(OC(C)C)cc1	223711306	MVQLORWRXIXNNU-UHFFFAOYSA-N	259.349	3.374	10	40	CGCB	
CCCN1C(=O)/C(=C\c2cccc(C)c2)C(C(=O)OC)=C1C	6890951	GUACJVRTPYLXPO-PTNGSMBKSA-N	299.370	3.078	10	40	CGCB	
CCN1C(=O)/C(=C/c2cc(C)c(O)c(C)c2)SC1=S	96662757	WRFFIPFGBRQZJC-XFFZJAGNSA-N	293.413	3.230	10	40	CGCB	
CCOc1c(/N=N\c2ccccc2)c(C)nn1C(N)=S	104237508	IPUIXTYPOWAJAP-NXVVXOECSA-N	289.364	3.097	10	40	CGCB	
O=C1c2ccccc2C(=O)C1/N=N\c1ccccc1	100486185	LWVSYXZVCSDZNZ-MSUUIHNZSA-N	250.257	3.218	10	40	CGCB	
COC(=O)c1sc2nc3cc4c(cc3cc2c1N)CCC4	4929925	VFGODIMPAWRZBZ-UHFFFAOYSA-N	298.367	3.307	10	40	CGCB	
CCc1ccc(C(=O)NCCCSc2nccs2)o1	74135859	MQWXCKAQNDBUEX-UHFFFAOYSA-N	296.417	3.211	10	40	CGCB	
COc1ccc(NCc2cccc(OC)c2O)c(OC)c1	19903409	FDTGGEVHZRUWMK-UHFFFAOYSA-N	289.331	3.030	10	40	CGCB	
O=C1c2ccccc2C(=O)C12O[C@H]2c1ccc(Cl)cc1	349859	TXOAAFVHJAZXAJ-HNNXBMFYSA-N	284.698	3.229	10	40	CGCB	
O=C1c2cccc([N+](=O)[O-])c2C(=O)c2cccc(Cl)c21	3875849	VOZLLWQPJJSWPR-UHFFFAOYSA-N	287.658	3.024	10	40	CGCB	
CCc1cccc2cc3c(N)c(C(=O)OC)sc3nc12	5000287	HBLAIPYVMJJYON-UHFFFAOYSA-N	286.356	3.381	10	40	CGCB	
CCN(CC)CCC[C@@H](C)NCc1cccc(C)c1O	159731427	SELSPFZQGRJBMP-OAHLLOKOSA-N	278.440	3.301	10	40	CGCB	
Nc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1	19432229	LOQYVASURVPRNO-UHFFFAOYSA-N	260.724	3.103	10	40	CGCB	
Cc1ccc(/C=C2/SC(=S)N(C3CC3)C2=O)cc1	1578252	RSMJLEDEQFEGAW-XYOKQWHBSA-N	275.398	3.359	10	40	CGCB	
Cc1ccc(-n2c(C)cc(CN3CCOCC3)c2C)cc1	226033206	ZCOHSOXWCDZPKM-UHFFFAOYSA-N	284.403	3.235	10	40	CGCB	
CN(Cc1ccccc1O)C(=O)Nc1ccccc1F	32927837	ODOZDISAHVTZNB-UHFFFAOYSA-N	274.295	3.195	10	40	CGCB	
CCOc1cccc(CNCc2ccccc2)c1O	19899508	PKLNSWUGDZANHK-UHFFFAOYSA-N	257.333	3.081	10	40	CGCB	
CCOc1ccc(-n2c(C)cc(C(=O)OC)c2C)cc1	223710738	XIAOSUMPDZTLRH-UHFFFAOYSA-N	273.332	3.279	10	40	CGCB	
COc1ccc(NCc2cccc(OC)c2O)cc1OC	19908673	PGVMPEDXBPEUON-UHFFFAOYSA-N	289.331	3.030	10	40	CGCB	
CCOC(=O)c1sc2nc(C)c3c(c2c1N)CCCC3	405380	UHPUXPDNLRCFEH-UHFFFAOYSA-N	290.388	3.242	10	40	CGCB	
CCN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S	1188528	OIBPOJOAGDQPLK-QJUYYABZSA-N	275.398	3.464	10	40	CGCB	
CCCCN/C(C)=C1\C(=O)N(c2ccc(F)cc2)N=C1C	17022218	JDPQVWVFPBZBGJ-PTNGSMBKSA-N	289.354	3.212	10	40	CGCB	
C[C@@H](N)c1ccc(N2CCN(c3ccccc3)CC2)cc1	19872207	HVGZELDDYHTPMQ-OAHLLOKOSA-N	281.403	3.033	10	40	CGCB	
CCN(CC)c1ccc(-n2c(C)cc(CO)c2C)cc1	8701608	XPJVFFGWRSIAAQ-UHFFFAOYSA-N	272.392	3.433	10	40	CGCB	
O=C1c2ccccc2C(=O)c2c1ccc1[nH]c(=S)[nH]c21	45351031	LWMBUDNBHNIKDQ-UHFFFAOYSA-N	280.308	3.001	10	40	CGCB	
Cn1/c(=N\c2ccc(N)cc2)sc2ccccc21	100265906	FOWQEOALMIMXPO-JQIJEIRASA-N	255.346	3.054	10	40	CGCB	
CCCN1C(=O)/C(=C/Nc2ccccc2)SC1=S	6204976	HNEMFAIARIVJQD-LUAWRHEFSA-N	278.402	3.210	10	40	CGCB	
CCONC(=O)c1cc(-n2c(C)ccc2C)ccc1Cl	32865689	GGAJYWZGJIEKNV-UHFFFAOYSA-N	292.766	3.429	10	40	CGCB	
Cn1cc[n+](C(=O)N(c2ccccc2)c2ccccc2)c1	501318	UCZNOMDTMQAINN-UHFFFAOYSA-N	278.335	3.119	10	40	CGCB	
CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S	1188541	AUOZNYOKBCLGDQ-YFHOEESVSA-N	267.350	3.047	10	40	CGCB	
Cc1ccc(O)c(C2=NN[C@H](c3ccccc3F)C2)c1	547884	PFAQZKXFSUOCOD-AWEZNQCLSA-N	270.307	3.278	10	40	CGCB	
Cc1ccc(NC(=O)Cc2ccc(N)cc2)c(C)c1	20185767	DTTVYXQJMOMLPI-UHFFFAOYSA-N	254.333	3.067	10	40	CGCB	
Cc1cccc(/C=C2\SC(N3CCCCC3)=NC2=O)c1	13547517	YBCILUGTMTUYMN-KAMYIIQDSA-N	286.400	3.451	10	40	CGCB	
CCCC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccco1	8843922	LUDSYKJVGFRSFA-HNNXBMFYSA-N	298.342	3.463	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccccc1O	100148672	QUTKCZIUFHFTAW-KAMYIIQDSA-N	293.326	3.111	10	40	CGCB	
Cc1ccc(/N=N/c2c(N)nn3c(C)cc(O)nc23)cc1	3849244	FUNWVQRLQHFWGF-ISLYRVAYSA-N	282.307	3.049	10	40	CGCB	
Nc1ccc(CCC(=O)Nc2ccc(Cl)cc2)cc1	20186744	DBIGDEDEWSPSPW-UHFFFAOYSA-N	274.751	3.494	10	40	CGCB	
CNc1ccc(/N=N/c2cc[n+]([O-])cc2C)cc1C	100367338	BVJQSCJFZZKOAF-WUKNDPDISA-N	256.309	3.394	10	40	CGCB	
Nc1nc(N)c(/N=N\c2cccc(Cl)c2Cl)c(O)n1	104125341	BDSIHSSJXPESGT-ZCXUNETKSA-N	299.121	3.069	10	40	CGCB	
CCO/C=C1/SC(=S)N(c2ccccc2C)C1=O	2170490	ADYFNTGSIDDBLV-DHZHZOJOSA-N	279.386	3.238	10	40	CGCB	
Cc1cc(Cl)ccc1NC(=O)Cc1ccc(N)cc1	19504979	BOBALTBIRYDHBD-UHFFFAOYSA-N	274.751	3.412	10	40	CGCB	
Fc1ccc(NC(=S)NCc2ccccn2)cc1Cl	7526126	MDKMNMYLOHOLRN-UHFFFAOYSA-N	295.770	3.361	10	40	CGCB	
COc1ccc2[nH]c3c(c2c1)CCN[C@H]3c1ccccc1O	526757	SWOFXOFQYMHFIX-KRWDZBQOSA-N	294.354	3.117	10	40	CGCB	biogenic
C[C@@H](NC(=O)CSc1nccs1)[C@H]1C[C@H]2CC[C@H]1C2	106081314	XMCZATKYSPZLRN-NOOOWODRSA-N	296.461	3.176	10	40	CGCB	
COc1ccc(CN[C@@H](C)c2c(C)nn(C)c2C)cc1C	78553196	QNGODJMJYXRXAV-LBPRGKRZSA-N	287.407	3.205	10	40	CGCB	
COC(=O)c1ccccc1/N=N/c1ccc(O)c(C=O)c1	70462702	AMXZYEWRMGBFGU-WUKNDPDISA-N	284.271	3.407	10	40	CGCB	
N=NC(O)=C1C=CN(CC(=O)c2ccccc2)C=C1	334160810	MVDIRXOTDRAJTB-UHFFFAOYSA-N	255.277	3.013	10	40	CGCB	
O=C(O)[C@@H]1Nc2c(cccc2C(F)(F)F)[C@@H]2C=CC[C@H]12	101840095	INTFXNLMNVSVFC-QOSJWCAFSA-N	283.249	3.244	10	40	CGCB	
CCOC(=O)c1ccc(/N=N/N2CCCCC2)cc1	306230	KSMJJLRXXLMEFC-FOCLMDBBSA-N	261.325	3.348	10	40	CGCB	
O=C(O)c1ccc(/N=[N+](/[O-])c2ccc(C(=O)O)cc2)cc1	101183789	ZYVHVGJGLOEEKD-FOCLMDBBSA-N	286.243	3.009	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1cccc(O)c1	100554625	CQKRKYXHDDNWHB-ZDBRSUKYSA-N	294.314	3.267	10	40	CGCB	
O=C1Nc2ccccc2/C1=C\c1cccn1-c1nccs1	8857207	MOUSHDYNDZGDRA-JLHYYAGUSA-N	293.351	3.427	10	40	CGCB	
C[C@H]1Sc2n(c3ccccc3[n+]2C)N=C1c1ccccc1	4813660	INOGVGNNHNZXGX-GFCCVEGCSA-N	294.403	3.212	10	40	CGCB	
Nc1ccc(Oc2ccnc(C(F)(F)F)c2)cc1	11919374	HCMGGNYWVPXPBC-UHFFFAOYSA-N	254.211	3.475	10	40	CGCB	
O=C1/C(=C\c2ccco2)SC(=S)N1c1cccnc1	4567491	FMAMMNRLZOOXEN-YRNVUSSQSA-N	288.353	3.080	10	40	CGCB	
CCc1ccc(C2(CC)C(=O)c3ccccc3C2=O)nc1	408733187	FUVXUEVJDNHPNL-UHFFFAOYSA-N	279.339	3.371	10	40	CGCB	
Oc1ccc(Cl)cc1CNc1ccc2c(c1)OCCO2	19916230	FJFOZPITPBQEAJ-UHFFFAOYSA-N	291.734	3.429	10	40	CGCB	
CCN(CC)c1ccc(/C=C\c2cnccn2)cc1	4522420	LGXMHFJLQGVVLC-YVMONPNESA-N	253.349	3.493	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1ccc(F)c(F)c1F	12540163	ZKNITCGSHSEZJE-UHFFFAOYSA-N	253.223	3.324	10	40	CGCB	
CC[C@@H](C)Oc1ccc(/C=C2/SC(=S)NC2=O)cc1	409339652	KBORNZNXPFWNEK-YXYQAXARSA-N	293.413	3.353	10	40	CGCB	
COCCNCc1cc(C)n(-c2ccc(C)cc2C)c1C	223667012	RZFZDRATHGOOII-UHFFFAOYSA-N	286.419	3.447	10	40	CGCB	
COC1CCN(Cc2c(O)ccc3ccccc23)CC1	48398953	DOGSUTOPEKZGNE-UHFFFAOYSA-N	271.360	3.156	10	40	CGCB	
CCSc1nnc2c(n1)OC(C)=Nc1ccccc1-2	4502644	HFFPTKUHUMAYAZ-UHFFFAOYSA-N	272.333	3.093	10	40	CGCB	
CN(C)c1ccc(CNC(=O)CCc2ccccc2)cc1	12548853	BXHOGDGRQNJJDQ-UHFFFAOYSA-N	282.387	3.002	10	40	CGCB	
Cc1ccc(C[C@H](C)N(C)C(=O)Cc2ccc(N)cc2)cc1	195543571	XLCPROBKUFJXHL-HNNXBMFYSA-N	296.414	3.209	10	40	CGCB	
CN(C)c1ccc([C@H]2NC(=S)NC3=C2CCCC3)cc1	6388514	KKAJXHBUCICCEB-OAHLLOKOSA-N	287.432	3.100	10	40	CGCB	
O=C1/C(=C/c2cccnc2)SC(=S)N1C1CCCC1	2452964	IGLGGQYSYLYXEI-WQLSENKSSA-N	290.413	3.225	10	40	CGCB	
Cc1c(/N=N/c2ccc([N+](=O)[O-])cc2)sc(=O)n1C	67351102	FDWZRCPRGZUJQZ-OUKQBFOZSA-N	278.293	3.079	10	40	CGCB	
Cc1ccc(C)n1-c1ncccc1[C@@H]1CCCN1C	72216807	GVQICVZQQROCAL-HNNXBMFYSA-N	255.365	3.256	10	40	CGCB	
COc1ccc(C(=S)c2ccc(OC)cc2)cc1	394854	TUKGAYSGFQWDBC-UHFFFAOYSA-N	258.342	3.470	10	40	CGCB	
COc1ccccc1NC[C@H](O)Cn1ccc2ccccc21	2707544	XTXZSQHMCHUNSQ-HNNXBMFYSA-N	296.370	3.123	10	40	CGCB	
CC(C)[C@@H]1Nc2ccc(C(=O)O)cc2[C@H]2C=CC[C@@H]21	4132634	IPGTXKITVRJXEC-HUBLWGQQSA-N	257.333	3.495	10	40	CGCB	
O=C1NC(=O)/C(=C/c2ccc(N3CCCCC3)cc2)S1	96662789	ULWUPSDNYWNMEL-RAXLEYEMSA-N	288.372	3.001	10	40	CGCB	
C/C(=C\C(=O)N(C)[C@@H](C)c1ccccc1O)C1CC1	585139672	PDWCVWKZTMEACL-IIANPFDCSA-N	259.349	3.268	10	40	CGCB	
CC(=O)N1CCC[C@@H]1c1ccc(-n2c(C)ccc2C)nc1	72216756	ZUXDOOYNPMGSNG-MRXNPFEDSA-N	283.375	3.173	10	40	CGCB	
CCN1C(=O)/C(=C\C=C\c2ccco2)SC1=S	6951090	VNFWZRZGVWSAFG-RVAGFXNCSA-N	265.359	3.057	10	40	CGCB	
CCCN1C(=O)c2ccccc2N[C@@H]1c1cccc(O)c1O	7786918	HYPLHGXGYMTRON-INIZCTEOSA-N	298.342	3.074	10	40	CGCB	
CCN1C(=O)/C(=C\Nc2ccc(C)cc2)SC1=S	101937211	YNXMLUQCAQBZJN-DHZHZOJOSA-N	278.402	3.129	10	40	CGCB	
CC(=O)N1N=C(c2cccc(C)c2)C[C@H]1c1ccccc1O	95115927	ACLFIRJBBOUDON-KRWDZBQOSA-N	294.354	3.398	10	40	CGCB	
Cc1c(/N=N/c2cc[n+]([O-])cc2)ccc(N(C)C)c1C	18120198	YDUBCNANQBCZDE-WUKNDPDISA-N	270.336	3.418	10	40	CGCB	
CC(C)(C)OC(=O)N1CCC[C@@H]1COc1ccc(N)cc1	144624186	PUSREPRJUUKVOZ-CYBMUJFWSA-N	292.379	3.047	10	40	CGCB	
Cc1cccc(NNC(=S)Nc2ccccc2)c1	6491080	WMTBRLYYYSXFHW-UHFFFAOYSA-N	257.362	3.309	10	40	CGCB	
Cn1cc(/C=C2\SC(S)=NC2=O)c2ccccc21	1312148	FBVDWZXGSDXXCF-WDZFZDKYSA-N	274.370	3.078	10	40	CGCB	
CN(C)c1ccc(/C=C2\N=C(C(C)(C)C)OC2=O)cc1	5283934	OOWGHLABTUODED-RAXLEYEMSA-N	272.348	3.095	10	40	CGCB	
Cc1ccc(C)n1-c1ncccc1[C@@H]1CCCCN1C=O	72216854	RONPIFQRTQYVBY-INIZCTEOSA-N	283.375	3.173	10	40	CGCB	
COc1ccc(/C=C/C=C2\SC(=S)N(C)C2=O)cc1	225391748	URQUVKKCAAPYRP-UBXZVMTISA-N	291.397	3.082	10	40	CGCB	
CCc1oc2ccccc2c1/C=C1\SC(=S)NC1=O	7766562	DVXTZRNQSHXTIN-GHXNOFRVSA-N	289.381	3.484	10	40	CGCB	
CC(=S)c1ccccc1I	228918075	LDPPINNSGFZNSI-UHFFFAOYSA-N	262.115	3.029	10	40	CGCB	
O=S(=O)(Nc1ccc(O)cc1)c1ccc2ccccc2c1	357268	XJOAWESFAKLCSU-UHFFFAOYSA-N	299.351	3.346	10	40	CGCB	
CC1(C)CC(=O)C(/N=N\c2ccc(F)cc2)C(=O)C1	100938183	JJNGQLJDGXFBKU-MSUUIHNZSA-N	262.284	3.236	10	40	CGCB	
CN(Cc1ccccc1)C(=O)NCc1ccc(N(C)C)cc1	31726382	WHBWNLZWICYNQW-UHFFFAOYSA-N	297.402	3.094	10	40	CGCB	
CN(Cc1cc2c(cc1O)OCO2)CC1CCCCC1	12983712	YAPVWFNPQPBBPM-UHFFFAOYSA-N	277.364	3.133	10	40	CGCB	
Nc1c2cc3c(cc2c[n+]2ccc4ccccc4c12)OCO3	1566775	OEIGRUOQEGMXTH-UHFFFAOYSA-N	289.314	3.043	10	40	CGCB	
COC(=O)c1sc2c(cnc3c(F)cc(F)cc32)c1O	40175563	PAGHGHBBCKNRSG-UHFFFAOYSA-N	295.266	3.220	10	40	CGCB	
CC(C)(C)OC(=O)N1CCC[C@H](Cc2ccc(N)cc2)C1	35571852	CKEVHPNLWBHDMY-CQSZACIVSA-N	290.407	3.458	10	40	CGCB	
CC1=C(C)C[C@H]2C(=O)c3cccc(O)c3C(=O)[C@H]2C1	1708491	LULGOSNRNOJJFD-NEPJUHHUSA-N	256.301	3.134	10	40	CGCB	
Cc1ccc(/N=N/c2c(=O)[nH]n3c(C)cc(C)nc23)cc1	101864453	FVVDYXLLNHGDOY-ISLYRVAYSA-N	281.319	3.363	10	40	CGCB	
CSc1ccc(/C=C2\SC(=S)N(C)C2=O)cc1	5171731	TXOWXAWHEIEZLM-YFHOEESVSA-N	281.427	3.240	10	40	CGCB	
COc1ccc(/N=N/c2cc(CO)c(O)c(OC)c2)cc1	70462004	LZSLVNBGFVGDNA-WUKNDPDISA-N	288.303	3.317	10	40	CGCB	
CCOP(=O)(N=Nc1ccc(OC)nc1)OCC	301054452	QHZXCXOODQDPIT-UHFFFAOYSA-N	273.229	3.355	10	40	CGCB	
CN(Nc1ccccc1)C(=S)Nc1ccccc1	3158791	XXKKIPJBDGQPNE-UHFFFAOYSA-N	257.362	3.342	10	40	CGCB	biogenic
Oc1ccc(Cl)cc1CNCc1cccs1	20139228	NEGAPINENJLFDH-UHFFFAOYSA-N	253.754	3.397	10	40	CGCB	
Cc1cc2c(n1-c1ccc3c(c1)OCO3)C[C@H](C)CC2=O	6255674	MSCYZGVUTQJCIV-JTQLQIEISA-N	283.327	3.279	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C(/C)Nc1ccccn1	100422938	UQZQVFFLRQQJJV-VBKFSLOCSA-N	292.342	3.190	10	40	CGCB	
Cc1cc(C)n2nc(N)c(/N=N/c3ccccc3)c2n1	100801354	XZQIKWYPMKXWAY-ISLYRVAYSA-N	266.308	3.344	10	40	CGCB	
Cc1cccc(-n2c(C)cc(/C=C3\NC(=O)N=C3O)c2C)c1	13757734	ZCVOMPOLGCGBMC-DHDCSXOGSA-N	295.342	3.423	10	40	CGCB	
CCCSc1nnc2c(n1)OC(C)=Nc1ccccc1-2	4502650	IDGPDPQMESTRCG-UHFFFAOYSA-N	286.360	3.483	10	40	CGCB	
C[C@@H](c1ccccc1O)N(C)C(=O)NCc1ccccc1	32779509	BSJHFNFOSPYHBY-ZDUSSCGKSA-N	284.359	3.295	10	40	CGCB	
COC(=O)c1cc(N)c(/C=C/c2cccs2)s1	480832	YYYIQNASABNYCX-SNAWJCMRSA-N	265.359	3.349	10	40	CGCB	
CCCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S	409340207	SENJQONBOYWWQF-FLIBITNWSA-N	281.377	3.437	10	40	CGCB	
COc1cc(N)c(N2CCCC[C@H]2C)c(Cl)c1	45886264	DCPUPAGQZJOGRT-SECBINFHSA-N	254.761	3.310	10	40	CGCB	
Cc1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12	2115894	IWACZFRJCDOCAR-UHFFFAOYSA-N	297.310	3.125	10	40	CGCB	biogenic
Cc1ccc(C)n1-c1ccc([C@H]2CCCCN2)cn1	72216775	NHTLKWVHUDZPPN-OAHLLOKOSA-N	255.365	3.304	10	40	CGCB	
CC(=O)c1ccc(Sc2nccs2)c([N+](=O)[O-])c1	40676999	POBQXSCDYDLZMJ-UHFFFAOYSA-N	280.330	3.405	10	40	CGCB	
O=C1c2ccccc2C(=O)c2c1cccc2N1CCCCC1	4044205	KKECLMYNUGARQZ-UHFFFAOYSA-N	291.350	3.452	10	40	CGCB	
O=C1/C(=C\c2cccc(F)c2)C(O)=NN1c1ccccc1	6927527	UXEHGODNSYFXAI-UVTDQMKNSA-N	282.274	3.127	10	40	CGCB	
OC1CCN(c2c3ccccc3nc3ccccc23)CC1	31740120	ROUXDRGKRHPJQI-UHFFFAOYSA-N	278.355	3.349	10	40	CGCB	
COc1cccc(CNCc2cccc(Cl)c2)c1O	40477124	YOSPLYXAPHZBRJ-UHFFFAOYSA-N	277.751	3.344	10	40	CGCB	
CN1C(=O)/C(=C/c2c(F)cccc2Cl)SC1=S	2313149	MENOEZBEVAZHBG-UITAMQMPSA-N	287.768	3.310	10	40	CGCB	
O=C1OC(c2ccccc2)=C/C1=C/c1ccccc1O	1735201	AFWBUFRBKPNROF-UVTDQMKNSA-N	264.280	3.374	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1ccc2ncccc2c1	54108227	NUDDPCDRFWRPHK-UHFFFAOYSA-N	250.301	3.455	10	40	CGCB	
COc1ccc(Cl)cc1-n1c(C)cc(C(=O)O)c1C	3220806	JPMXGRAFXCTDCE-UHFFFAOYSA-N	279.723	3.454	10	40	CGCB	
Cc1[nH]c2ccccc2c1/C=C1\SC(=S)N(C)C1=O	40570607	DVELLCOLAPRRNB-GHXNOFRVSA-N	288.397	3.307	10	40	CGCB	
CC(=O)N1N=C(c2ccco2)C[C@H]1c1ccc(N(C)C)cc1	49546653	VKTBEZYHENTGAR-INIZCTEOSA-N	297.358	3.043	10	40	CGCB	
Cc1ccc(C2=C/C(=C\c3ccncc3)C(=O)O2)cc1	40866008	YKCRKDVJHIDOHD-XNTDXEJSSA-N	263.296	3.371	10	40	CGCB	
Nc1ccc(CC(=O)Nc2cccc(Cl)c2)cc1	20185787	SFAFZTOHYDJSQV-UHFFFAOYSA-N	260.724	3.103	10	40	CGCB	
CC(C)(C)OC(=O)N1CCC[C@@H](Cc2ccc(N)cc2)C1	35571854	CKEVHPNLWBHDMY-AWEZNQCLSA-N	290.407	3.458	10	40	CGCB	
O=C(CCc1ccccc1)C(=O)CCc1ccccc1	1693912	UBGBMZWHIZIPRK-UHFFFAOYSA-N	266.340	3.390	10	40	CGCB	
O=C1[C@H](Sc2nccs2)CCN1c1ccccc1F	71899882	KAYHROMGMXLXTO-LLVKDONJSA-N	294.376	3.180	10	40	CGCB	
Nc1ccc(OCC(F)(F)[C@@H](F)C(F)(F)F)cc1	96509038	NQGCLUJDMVPTRO-MRVPVSSYSA-N	273.176	3.183	10	40	CGCB	
O=C1/C(=C/c2ccco2)SC(=S)N1c1cccnc1	1808462	FMAMMNRLZOOXEN-XFFZJAGNSA-N	288.353	3.080	10	40	CGCB	
[N-]=[N+]=N[C@@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1F	210153002	ILPIDSLFVPNOPM-NWDGAFQWSA-N	278.287	3.046	10	40	CGCB	
Cc1cc(Br)cnc1NCc1ccccc1O	20432451	JFVWULYFXVQRPL-UHFFFAOYSA-N	293.164	3.470	10	40	CGCB	
Cc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O	3892582	FUACWUFYFGVLMM-UHFFFAOYSA-N	256.688	3.424	10	40	CGCB	
C[C@H](C(=O)O)c1ccc(-c2ccc(O)c(O)c2)c(F)c1	6030310	PXJMZAQJKURKMR-QMMMGPOBSA-N	276.263	3.092	10	40	CGCB	in-vitro
COCCCNCc1cc(C)n(-c2ccc(F)cc2)c1C	223670079	YCSXQJMELQNCEF-UHFFFAOYSA-N	290.382	3.359	10	40	CGCB	
O=C(O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@@H]12	4342545	AXSHRZCSKZMLCK-KBVBSXBZSA-N	299.248	3.124	10	40	CGCB	
Oc1ccccc1C1=NN[C@H](c2ccc(Cl)cc2)C1	32634053	BMOZIGVHPNPVGU-ZDUSSCGKSA-N	272.735	3.484	10	40	CGCB	
Cc1cc(Cl)cc2c1N[C@H](C(=O)O)[C@@H]1CC=C[C@@H]21	22204689	QGBJKSXGAYOVCU-BREBYQMCSA-N	263.724	3.187	10	40	CGCB	
Cc1n[nH]c(C)c1/N=N/c1ccc([N+](=O)[O-])cc1C(=O)O	39327593	HIUFTDOOCBXEOU-FOCLMDBBSA-N	289.251	3.048	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1ncccc1C	102814569	ZWIQSVRAAIAAQM-RVDMUPIBSA-N	292.342	3.109	10	40	CGCB	
CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S	1189252	ROICHPKCKXEINQ-PAUBHIBZSA-N	261.371	3.074	10	40	CGCB	
COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2[C@H](C)C(=O)O	260725383	VOVLPQNDCXDISP-WDEREUQCSA-N	277.364	3.261	10	40	CGCB	
O=C1NC(=S)S/C1=C\Nc1cccc2ccccc12	618254480	CQUBQJQBWKTGKE-WQLSENKSSA-N	286.381	3.241	10	40	CGCB	
CCN(CCCC(=O)O)c1ccc(OC)c(Cl)c1	225002759	HVOVGDVJNIAGKT-UHFFFAOYSA-N	271.744	3.040	10	40	CGCB	
Cc1ccc(C)c(O[C@@H](C)C(=O)Nc2ccc(N)cc2)c1	19262484	OUWPENVVULRXDS-ZDUSSCGKSA-N	284.359	3.292	10	40	CGCB	
Cc1ccc(NC2=NC(=O)/C(=C/c3cccn3C)S2)cc1	2411083	MYWGGWHZUBMXLM-UVTDQMKNSA-N	297.383	3.416	10	40	CGCB	
CC(C)c1ccc(OCC(=O)Nc2ccc(N)cc2)cc1	19736663	VWWFBLVDWOBLOJ-UHFFFAOYSA-N	284.359	3.410	10	40	CGCB	
COc1cc(N)c(N2CCC(C)CC2)c(Br)c1	45886276	BBVHTGRDULRLJR-UHFFFAOYSA-N	299.212	3.276	10	40	CGCB	
Cc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)o1	12436602	YWZROBUFLPCBGP-XFXZXTDPSA-N	276.361	3.044	10	40	CGCB	
COc1cccc(/N=N/c2cc(CO)c(O)c(OC)c2)c1	70462003	XFGGMMSFXNKPMJ-WUKNDPDISA-N	288.303	3.317	10	40	CGCB	
CC(C)(C)OC(=O)N1CCC(Nc2ccc(N)cc2)CC1	36075392	LKNQYLGCSGYUCH-UHFFFAOYSA-N	291.395	3.080	10	40	CGCB	in-vitro
Nc1ccc(CC(=O)Nc2ccccc2OC(F)F)cc1	36906488	DDOZFPWDMHOGDS-UHFFFAOYSA-N	292.285	3.051	10	40	CGCB	
Nc1n[nH]c(N)c1/N=N/c1cccc(C(F)(F)F)c1	100037662	FYQUIQIJAHNRDC-WUKNDPDISA-N	270.218	3.008	10	40	CGCB	
O=[N+]([O-])c1ccc(O)c(CN[C@H]2CCCc3occc32)c1	89773135	RLCLCLRQPYKQNC-ZDUSSCGKSA-N	288.303	3.061	10	40	CGCB	
CN1C(=O)/C(=C/c2ccc3ccccc3n2)SC1=S	20414001	MXYFKCSWZZTRIN-WQLSENKSSA-N	286.381	3.066	10	40	CGCB	
CNCc1cc2c(cc1OC)N(C)C(C)(C)C=C2C	223798693	XPGFHFPYIYRXAB-UHFFFAOYSA-N	260.381	3.046	10	40	CGCB	
[N-]=[N+]=CC(=O)CCC(=O)N(c1ccccc1)c1ccccc1	5940570	LAYBFXZXWBFUQG-UHFFFAOYSA-N	293.326	3.001	10	40	CGCB	
O=S(=O)(O)/N=N/c1ccc2c(c1)[nH]c1ccccc12	2187177	KYZZYWXAXQXCGY-CCEZHUSRSA-N	275.289	3.208	10	40	CGCB	
Cc1ccc(NS(=O)(=O)Nc2ccc(C)cc2)cc1	59497296	FHYMULXCMKOFFA-UHFFFAOYSA-N	276.361	3.072	10	40	CGCB	
Cc1ncsc1CNCCCSc1nccs1	84044643	FFJIGUKDKAZCBJ-UHFFFAOYSA-N	285.463	3.180	10	40	CGCB	
CC(C)n1nccc1NCc1ccc(N(C)C)cc1	256054910	YHTYYPKEAULNCB-UHFFFAOYSA-N	258.369	3.142	10	40	CGCB	
COc1cccc(CNc2ccc(F)c(C)c2)c1O	44836344	XNTAHNUENWTOJV-UHFFFAOYSA-N	261.296	3.460	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(O)cc1	102094955	GYZCTWOWKLKPMU-ZDBRSUKYSA-N	294.314	3.267	10	40	CGCB	
Cc1cccc(CN(C)Cc2cccc(C)c2O)c1O	1681086	RNDJZFKBPQJUFK-UHFFFAOYSA-N	271.360	3.347	10	40	CGCB	
CN(C)c1ccc(/N=N/c2n(C)c3ccccc3[n+]2C)cc1	4797312	NEXBGYDHWUGLQM-UHFFFAOYSA-N	294.382	3.484	10	40	CGCB	
Oc1cc2c(cc1[C@@H](c1ccccc1)N1CCCC1)OCO2	20735179	OLZWDKUSKPKMMH-GOSISDBHSA-N	297.354	3.306	10	40	CGCB	
CCN(CC)c1ccc([C@@H]2NC(=O)c3ccccc3N2)cc1	35056	HNXVXXIPESJDSF-KRWDZBQOSA-N	295.386	3.387	10	40	CGCB	
Cc1cccc([C@H]2NC(=O)c3c(sc(C)c3C)N2)c1O	174023	XSEDRCKPVNMFOM-ZDUSSCGKSA-N	288.372	3.233	10	40	CGCB	
Cc1ccc(C)c(C(=O)NCc2ccc(N(C)C)cc2)c1	8170810	BDOHVNCJBGXOPU-UHFFFAOYSA-N	282.387	3.299	10	40	CGCB	
CCCN1C(=O)/C(=C(\C)c2ccc(O)cc2)SC1=S	54360645	LFUNYMANYRNJAJ-XFXZXTDPSA-N	293.413	3.394	10	40	CGCB	
CCCN1C(=O)/C(=C\c2ccc(C)o2)SC1=S	5863313	AMRKQNIBOROUDN-JXMROGBWSA-N	267.375	3.199	10	40	CGCB	
COC(=O)c1ccc(Cl)c(-n2c(C)cc(C=O)c2C)c1	7278030	GWTFXPKFEYDXBS-UHFFFAOYSA-N	291.734	3.347	10	40	CGCB	
CCOc1ccc(/C=C2\SC(=S)N(CC)C2=O)cc1	2764959	BASSSDVFZBBUMC-XFXZXTDPSA-N	293.413	3.306	10	40	CGCB	
Oc1ccccc1CNCCc1c[nH]c2ccccc12	3771339	NUCDWASRCGAPHW-UHFFFAOYSA-N	266.344	3.206	10	40	CGCB	in-vitro
CC1=NN(c2ccccc2)C(=O)/C1=C(/C)NC1CCCC1	112105710	JEANCJLXWWSYSY-VBKFSLOCSA-N	283.375	3.215	10	40	CGCB	
COc1ccc(NC(=O)Nc2nc3ccccc3n2C)cc1	27924048	SFJGMFORSKTGFG-UHFFFAOYSA-N	296.330	3.226	10	40	CGCB	
O=C(O)c1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1	3812683	JNVGBRQYZHTBTP-FOCLMDBBSA-N	286.243	3.204	10	40	CGCB	in-vitro
Oc1ccccc1CNc1ccc(Br)cn1	18136695	NXDBWODEYYDQSG-UHFFFAOYSA-N	279.137	3.162	10	40	CGCB	
CCOc1c(/N=N/c2ccccc2)c(C)nn1C(N)=S	17949874	IPUIXTYPOWAJAP-FOCLMDBBSA-N	289.364	3.097	10	40	CGCB	
O=C(NCc1ccccc1O)Oc1ccc(Cl)cc1	3851256	RJYWQTNCNMNZRY-UHFFFAOYSA-N	277.707	3.334	10	40	CGCB	biogenic
Cc1ccsc1CN(C)Cc1cc2c(cc1O)OCO2	14168349	WUAQRCXJJPDDGK-UHFFFAOYSA-N	291.372	3.123	10	40	CGCB	
CCCOC(=O)c1sc2nc(C)c(C)c(C)c2c1N	2230218	YBAQYMFCLCIOKT-UHFFFAOYSA-N	278.377	3.371	10	40	CGCB	
CN1C(=O)/C(=C/c2ccnc3ccccc23)SC1=S	8993577	JLKCLNUDSLRRAT-WQLSENKSSA-N	286.381	3.066	10	40	CGCB	
CNCc1cc2c(cc1F)N(C)C(C)(C)C[C@H]2C	260725556	YADMWPPGDZGNTF-SNVBAGLBSA-N	250.361	3.267	10	40	CGCB	
Cc1cccc(NC(=S)NCCN(C)c2ccccc2)c1	16704926	CPBIHLUGMSTMTC-UHFFFAOYSA-N	299.443	3.418	10	40	CGCB	
CN(Cc1ccccc1O)C(=S)Nc1ccccc1F	54946335	QWTHSVRRPYYQSG-UHFFFAOYSA-N	290.363	3.360	10	40	CGCB	
Oc1ccc(Cl)cc1CNCCc1cccs1	19949130	FIVNVYWABQFMMR-UHFFFAOYSA-N	267.781	3.439	10	40	CGCB	
CC(=O)c1cc(Cl)cc(Cn2cnc(C)c2C)c1O	72312086	LVPDEWZXYZWFJK-UHFFFAOYSA-N	278.739	3.110	10	40	CGCB	
CC(C)(C)OC(=O)N[C@H](CN=[N+]=[N-])C[C@H]1CCCOC1	88365525	JRPZGDJQCCJILX-MNOVXSKESA-N	284.360	3.007	10	40	CGCB	
O=C1N=C(c2ccccc2)S/C1=C\c1ccccc1O	3055652	TZAXMIKXOGZUKA-UVTDQMKNSA-N	281.336	3.453	10	40	CGCB	
CCN(Cc1ccc(N)cc1)C(=O)OC(C)(C)C	35064163	PSBBYCGCULPBHU-UHFFFAOYSA-N	250.342	3.026	10	40	CGCB	
NCCCNc1c2ccccc2nc2ccccc12	72233477	UQMBOTIYHHLIPZ-UHFFFAOYSA-N	251.333	3.149	10	40	CGCB	
O=C1OC(c2cccs2)=C/C1=C\c1ccccc1O	409050997	GLJIKWHYYPLJCI-DHZHZOJOSA-N	270.309	3.435	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1ccc(C(=O)N2CCCC2)cc1	225327098	SJFBRNRFPCVAOJ-UHFFFAOYSA-N	296.370	3.143	10	40	CGCB	
COC(=O)c1cc(C)n(-c2cc(C)cc(C)c2)c1C	223701576	GOYJJVBMFBBENA-UHFFFAOYSA-N	257.333	3.498	10	40	CGCB	
CN(C)c1ccc(/C=C2/N=C(C(C)(C)C)OC2=O)cc1	3100971	OOWGHLABTUODED-JLHYYAGUSA-N	272.348	3.095	10	40	CGCB	
CCN1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=S	1188934	OZTPVWGKNYATFZ-POHAHGRESA-N	299.804	3.267	10	40	CGCB	
CC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccc(N(C)C)cc1	49546654	VKTBEZYHENTGAR-MRXNPFEDSA-N	297.358	3.043	10	40	CGCB	
CC(C)[C@H]1Nc2ccc(C(=O)O)cc2[C@H]2C=CC[C@@H]21	4132630	IPGTXKITVRJXEC-SLEUVZQESA-N	257.333	3.495	10	40	CGCB	
C[C@@H](Cc1ccccc1F)C(=O)NCc1ccccc1O	96415615	DQDYQFDZQSXSGY-LBPRGKRZSA-N	287.334	3.026	10	40	CGCB	
Cn1cccc1/C=C1\SC(=S)N(C(C)(C)C)C1=O	35040173	QBJUFTMKSVTIEI-NTMALXAHSA-N	280.418	3.025	10	40	CGCB	
O=C1NC(=S)/C(=C/c2ccc(Cl)cc2)S1	2554135	FAUMDQYYOKCQCD-YVMONPNESA-N	255.751	3.465	10	40	CGCB	
CN(C)c1ccc(CNc2cccc(C(=O)O)c2)cc1	6356920	IZUICJQYRGQISK-UHFFFAOYSA-N	270.332	3.063	10	40	CGCB	
Oc1ccccc1CN[C@@H]1CCOc2ccccc21	37074278	JXOOWBAFTURLIQ-CQSZACIVSA-N	255.317	3.006	10	40	CGCB	
CN(C)c1ccc(CNC(=O)CCc2cccs2)cc1	15135014	FQCGPWRUKYQZGW-UHFFFAOYSA-N	288.416	3.063	10	40	CGCB	
Cc1ccc2n1-c1ccccc1CN1CCS[C@H]21	260746702	SOHKCAVTOIDYPM-OAHLLOKOSA-N	256.374	3.347	10	40	CGCB	
C[C@@H]1CCCCN1C1=NC(=O)/C(=C\c2ccco2)S1	59474373	BSTCYDITBQHQJL-QSARLWQPSA-N	276.361	3.124	10	40	CGCB	
c1ccc2c(c1)OCC[C@H]2NCc1ccc2c(c1)CCO2	37363397	HIXRAHRGASBILJ-MRXNPFEDSA-N	281.355	3.235	10	40	CGCB	
O=[N+]([O-])c1cccc(/N=N/c2ccc(O)cc2O)c1	18067684	VXGDALQPLLWULX-BUHFOSPRSA-N	259.221	3.421	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1ccc2c(c1)OCCCO2	4414457	LTOGOQFMGBNPEP-UHFFFAOYSA-N	271.316	3.068	10	40	CGCB	
Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccc(C(=O)O)c1	5811804	SOIXTWNTJBMIAO-VOTSOKGWSA-N	286.287	3.040	10	40	CGCB	
Cc1ccc(C2=NN[C@H](c3ccccc3O)S2)cc1	5745627	OCPHTQKJDOUGSX-HNNXBMFYSA-N	270.357	3.397	10	40	CGCB	
COC(=O)c1cccc(/N=N/c2ccc(O)c(C=O)c2)c1	70462698	KWYONKICGZWHAA-WUKNDPDISA-N	284.271	3.407	10	40	CGCB	
CC[C@H](NC1CCC2(CC1)OCCO2)c1ccccc1O	186116059	GQMDEGBLZLQJFS-HNNXBMFYSA-N	291.391	3.119	10	40	CGCB	
Cc1ccc(N2C(=O)[C@@H](C)SC2=S)cc1Cl	1560778	ABIQNIHMLYCHIZ-SSDOTTSWSA-N	271.794	3.402	10	40	CGCB	
O=C(c1cc(O)cs1)N1CCC[C@]2(CC=CCC2)C1	102754147	GBNZIQQUHGLIFO-OAHLLOKOSA-N	277.389	3.416	10	40	CGCB	
Cc1ccc(NNC(=S)Nc2ccccc2)cc1	5929074	KZYBQJDOLBIMKM-UHFFFAOYSA-N	257.362	3.309	10	40	CGCB	
CC[C@H]1SC(=S)N(c2ccc(Cl)cc2)C1=O	2048438	MOXBNFPJTIACEE-SECBINFHSA-N	271.794	3.483	10	40	CGCB	
O=C(NCc1ccc(N2CCCCC2)cc1)C1CCC1	49413267	RYZBLIPRXSPEOI-UHFFFAOYSA-N	272.392	3.093	10	40	CGCB	
COC(=O)[C@H](C)N1c2ccc(OC)cc2[C@@H](C)CC1(C)C	223829831	OWBAXFOFFXQPDP-RYUDHWBXSA-N	291.391	3.349	10	40	CGCB	
O=S(=O)(O)c1ccc(/N=N\c2ccc(O)cc2)cc1	100441646	CNYMBHPFLJWLJW-YPKPFQOOSA-N	278.289	3.054	10	40	CGCB	
C[C@H](NC(=O)CSc1nccs1)[C@H]1C[C@H]2CC[C@H]1C2	106081318	XMCZATKYSPZLRN-FIQHERPVSA-N	296.461	3.176	10	40	CGCB	
CC(C)[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@@H]12	13154523	IPGTXKITVRJXEC-JMSVASOKSA-N	257.333	3.495	10	40	CGCB	
Cc1nc(/C=C2\C(=O)N(C)c3ccccc32)c2ccccn12	32077566	YOGUWXQYVUUPQC-KAMYIIQDSA-N	289.338	3.160	10	40	CGCB	
C/N=N/C(=O)c1cccc2c1-c1ccccc1C2=O	22243063	IKZYLQNXJWCBDG-WUKNDPDISA-N	250.257	3.120	10	40	CGCB	
Oc1ccc2ccccc2c1CN1CC[C@@H](N2CCCC2)C1	66081029	QEHSPMDLXPEJNM-MRXNPFEDSA-N	296.414	3.216	10	40	CGCB	
COc1ccc(/N=N\c2c(C)nc(N)nc2C)cc1	18032486	AEKBWRRQOPQIIK-ZCXUNETKSA-N	257.297	3.100	10	40	CGCB	
CCOC(=O)c1cn[nH]c1/N=N/c1ccc(O)cc1C	4817981	TUCHDZMCOKTOPQ-BMRADRMJSA-N	274.280	3.016	10	40	CGCB	
CC1CCC2(CC1)CC(=O)c1ccc(O)c(O)c1O2	8733261	CSDYFLSGOKWBID-UHFFFAOYSA-N	262.305	3.012	10	40	CGCB	biogenic
C[C@@H]1Sc2n(c3ccccc3[n+]2C)N=C1c1ccccc1	4813661	INOGVGNNHNZXGX-LBPRGKRZSA-N	294.403	3.212	10	40	CGCB	
CCC(=O)Nc1ccc(C2C(=O)c3ccccc3C2=O)cc1	100716420	XXHWMZRYXTZBOD-UHFFFAOYSA-N	293.322	3.198	10	40	CGCB	
Oc1ccc(Br)cc1CNc1ccccn1	554975	IYNLDYVCGYLWAD-UHFFFAOYSA-N	279.137	3.162	10	40	CGCB	
O=C1NC(=O)/C(=C\c2ccc(N3CCCCC3)cc2)S1	7154883	ULWUPSDNYWNMEL-JLHYYAGUSA-N	288.372	3.001	10	40	CGCB	
Cc1ccc(C(=O)NCc2ccccc2)cc1/N=N\N(C)C	104298706	KTMWOHRYHUGIKO-VXPUYCOJSA-N	296.374	3.485	10	40	CGCB	
Cc1ccc(O)c(C2=NN(c3ccccc3)C(=O)CC2)c1	5542424	SRCZLAILPMHPLT-UHFFFAOYSA-N	280.327	3.232	10	40	CGCB	
CCOC(=O)c1sc2ncc3c(c2c1N)CC[C@@H](C)C3	16683016	ZXHFTDLTDOHZMM-MRVPVSSYSA-N	290.388	3.180	10	40	CGCB	
CN1C(=O)/C(=C\c2ccc3ncccc3c2)SC1=S	9420375	IIGDNSSQNAENIS-XYOKQWHBSA-N	286.381	3.066	10	40	CGCB	
Nc1ccc(OCC(F)(F)[C@H](F)C(F)(F)F)cc1	96509037	NQGCLUJDMVPTRO-QMMMGPOBSA-N	273.176	3.183	10	40	CGCB	
Cc1cc(C)c(S(=O)(=O)Nc2ccc(O)cc2)cc1C	73627	ATOHBNFBJYMXJG-UHFFFAOYSA-N	291.372	3.118	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1ccc([N+](=O)[O-])cc1Cl	223713008	YFPXGRXNHKRIOU-UHFFFAOYSA-N	280.711	3.148	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1cc([N+](=O)[O-])ccc1Cl	223713176	IMRKGBAPIHAGKT-UHFFFAOYSA-N	280.711	3.148	10	40	CGCB	
CCN1C(=O)/C(=C/c2ccccc2F)SC1=S	1188340	LRCMKEWKHYXNLC-YFHOEESVSA-N	267.350	3.047	10	40	CGCB	
CN1C(=O)/C(=C\c2ccc3ccccc3n2)SC1=S	9422283	MXYFKCSWZZTRIN-XYOKQWHBSA-N	286.381	3.066	10	40	CGCB	
Nc1n[nH]c(N)c1/N=N/c1ccc(Cl)cc1Cl	100744806	SGQKIQHPQRWOFZ-CCEZHUSRSA-N	271.111	3.296	10	40	CGCB	
CCOc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1	19803691	FOHKSYYSLHAEOB-UHFFFAOYSA-N	259.305	3.191	10	40	CGCB	
Cc1ccc(C)n1-c1ncccc1[C@H]1CCCCN1	72216835	CVUZMDHVGKDLPZ-OAHLLOKOSA-N	255.365	3.304	10	40	CGCB	
Cc1ccc(C)n1-c1cc(N)ccc1N1CCCC1	8701170	DIWPPTNHRMREAC-UHFFFAOYSA-N	255.365	3.277	10	40	CGCB	
CCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccccc1O	9576736	RYQXWBDVZLPSSH-ZDUSSCGKSA-N	284.315	3.073	10	40	CGCB	
Cc1ccc(-n2c(C)cc(CCC(=O)O)c2C)cc1	19949577	WHUPBBVTSJXGJR-UHFFFAOYSA-N	257.333	3.420	10	40	CGCB	
COc1ccc(CCSc2nccs2)cc1	64660575	ZGDZKUVOKYBMAB-UHFFFAOYSA-N	251.376	3.487	10	40	CGCB	
CN1C(=O)/C(=C/c2cc3ccccc3o2)SC1=S	96935927	KXZBYTBHEOFWMI-XFFZJAGNSA-N	275.354	3.264	10	40	CGCB	
Cc1nn(C(C)C)cc1NCc1ccc(N(C)C)cc1	256051334	ISVIWRHTIKFZKM-UHFFFAOYSA-N	272.396	3.451	10	40	CGCB	
CCC(O)(CC)C(=O)/N=N/c1c(O)[nH]c2ccccc12	101679386	GVHNFVWSMDAHRL-WUKNDPDISA-N	275.308	3.035	10	40	CGCB	
CC(C)OC(=O)c1sc2nc3c(cc2c1N)CCCC3	4116534	DGROWBLHNQVVNF-UHFFFAOYSA-N	290.388	3.323	10	40	CGCB	
CC(C)Oc1ccccc1C(=O)Nc1ccc(N)cc1	19736817	BEZYBGICSSLFCX-UHFFFAOYSA-N	270.332	3.308	10	40	CGCB	
CC(C)N1C(=O)/C(=C/c2ccccc2O)SC1=S	9188402	QQARSSDDWHCTIM-XFFZJAGNSA-N	279.386	3.002	10	40	CGCB	
CC[C@@](O)(CN=[N+]=[N-])[C@H]1CCCCN1C(=O)OC(C)(C)C	72208024	HSUGKELPEPFCEK-BXUZGUMPSA-N	298.387	3.227	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)[C@H]1Sc1ccc(C)cn1	16348000	BRVLHXITHJSYEC-HNNXBMFYSA-N	297.383	3.273	10	40	CGCB	
N=c1[nH]n2cc3c(nc2c1/N=N\c1ccccc1)CCC3	104229680	HRVUWCRZFDPUEZ-HNENSFHCSA-N	278.319	3.046	10	40	CGCB	
O=C1NN=C(c2ccccc2)/C1=C/Nc1cccc(Cl)c1	100404390	IPVVSZHJXBXIQR-UVTDQMKNSA-N	297.745	3.170	10	40	CGCB	
C[C@@H](Cc1ccc(N)cc1)N1CCN(c2ccccc2)CC1	71426002	LMAUUNGQSPGULB-INIZCTEOSA-N	295.430	3.022	10	40	CGCB	
O=C1NC(=S)S/C1=C\c1ccc2ccccc2c1	1639601	ATGWUPYXIYFRKP-WQLSENKSSA-N	271.366	3.329	10	40	CGCB	in-vitro
Nc1ccc(OCC(=O)Nc2cccc3ccccc23)cc1	31895941	SZEXRIJEWMPOMD-UHFFFAOYSA-N	292.338	3.440	10	40	CGCB	
COc1ccc(NC(=O)Cc2ccc(N)cc2)cc1Cl	19276570	XHZCCABZPDNHBA-UHFFFAOYSA-N	290.750	3.112	10	40	CGCB	
Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1cccc([N+](=O)[O-])c1	59427280	QPGWYGZLPZRCFV-VOTSOKGWSA-N	287.275	3.250	10	40	CGCB	
[N-]=[N+]=N[C@@H](c1ccccc1)c1nc2ccccc2[nH]c1=O	9088313	OPTPEPRJWIEKMQ-ZDUSSCGKSA-N	277.287	3.323	10	40	CGCB	
COC(=O)c1sc2c(cnc3c(C)ccc(F)c32)c1O	64874846	YVVBIOXHGXUJTA-UHFFFAOYSA-N	291.303	3.389	10	40	CGCB	
Cc1cc(Cl)cc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@@H]21	22204685	QGBJKSXGAYOVCU-NRUUGDAUSA-N	263.724	3.187	10	40	CGCB	
CCN1c2cc(F)c(CN)cc2[C@@H](C)CC1(C)C	223781077	HWRCYOAJIBDSPW-JTQLQIEISA-N	250.361	3.397	10	40	CGCB	
CN(C)c1ccc(CNC(=O)Nc2ccc(F)cc2)cc1	18174742	MGBHEAOSYQAKPT-UHFFFAOYSA-N	287.338	3.213	10	40	CGCB	
CCOc1cccc(CNCc2cc(F)cc(F)c2)c1O	40477131	WKXRDOLFUYDXPP-UHFFFAOYSA-N	293.313	3.359	10	40	CGCB	
CCN(CC)c1ccc(CN[C@@H](CC(C)C)C(=O)O)cc1	43432769	MRPPCOKZMVJNBZ-INIZCTEOSA-N	292.423	3.122	10	40	CGCB	
O=C1N=C(N2CCCCC2)S/C1=C/c1ccsc1	96759402	MEKKERBQUIWPRT-DHZHZOJOSA-N	278.402	3.204	10	40	CGCB	
CC(C)CN1C(=O)/C(=C\c2ccccc2O)SC1=S	36617114	GQYSFSATWONGCJ-KPKJPENVSA-N	293.413	3.249	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1	223713347	BREGELOXIILKRI-UHFFFAOYSA-N	280.711	3.148	10	40	CGCB	
CCn1ncc2c1CCC[C@H]2NCc1ccc(OC)c(C)c1	72298438	VYZPKTOGXKQVEU-MRXNPFEDSA-N	299.418	3.387	10	40	CGCB	
COc1ccccc1N1COc2ccc(F)cc2C1	104601	RQWKTLWYEUWDAG-UHFFFAOYSA-N	259.280	3.191	10	40	CGCB	
CC(C)(C)OC(=O)N1CCC[C@H]1COc1ccc(N)cc1	144624401	PUSREPRJUUKVOZ-ZDUSSCGKSA-N	292.379	3.047	10	40	CGCB	
O=[N+]([O-])c1ccccc1/N=N\c1ccc(O)cc1O	102890894	FIIZIGIBHJBQIJ-YPKPFQOOSA-N	259.221	3.421	10	40	CGCB	
O=C1/C(=C/c2ccncc2)SC(=S)N1c1ccccc1	13563811	XSUKSJVVNSZBQG-RAXLEYEMSA-N	298.392	3.487	10	40	CGCB	
CCCCN1C(=O)/C(=C/c2cccnc2)SC1=S	96930757	USUIKRGMGVJLCT-FLIBITNWSA-N	278.402	3.083	10	40	CGCB	
O=C(CCc1c[nH]c2ccccc12)NCc1ccccc1O	58166073	NKWMDGBVFHOZST-UHFFFAOYSA-N	294.354	3.123	10	40	CGCB	
CC[C@H](NCc1ccccc1CO)c1ccccc1O	155287266	ZHBZYRBFOUQWST-INIZCTEOSA-N	271.360	3.125	10	40	CGCB	
CCCNC(=O)N[C@@H](C)c1ccc(N2CCCCC2)cc1	225774658	ALDGMLVFDLBSFO-AWEZNQCLSA-N	289.423	3.447	10	40	CGCB	
Cc1cc(NCc2ccccc2O)nn1CC(C)C	256053980	UKWVHHCNWRQREO-UHFFFAOYSA-N	259.353	3.165	10	40	CGCB	
Cc1ccc(NC[C@@H]2CNc3ccccc3N2)cc1	4830551	GEGCIRNHHQBIJJ-CQSZACIVSA-N	253.349	3.313	10	40	CGCB	
O=C1NC(=S)S/C1=C\c1ccc(-c2ccccc2)o1	1232213	LOXWDRJQRHUJBB-WQLSENKSSA-N	287.365	3.435	10	40	CGCB	
Cc1c[n+]([O-])c(C)cc1/N=N/c1ccc(N(C)C)cc1	18156694	DARHBAXRKHMSAX-WUKNDPDISA-N	270.336	3.418	10	40	CGCB	
Cc1nnc(CSc2ncc(-c3ccccc3)n2C)o1	7130831	CLAXLZWOJDILRB-UHFFFAOYSA-N	286.360	3.071	10	40	CGCB	
O=[N+]([O-])c1cnccc1NCCCSc1nccs1	79311277	FQABZSSDDVLPFW-UHFFFAOYSA-N	296.377	3.041	10	40	CGCB	
CCOCCCNCc1ccc(N(CC)CC)cc1	6869677	UVEQLVZXEGFYIN-UHFFFAOYSA-N	264.413	3.049	10	40	CGCB	
CN[C@@H](C)c1ccc(N2CCC[C@H](C)C2)c(F)c1	101236116	ZEPUFPSXRHQYHK-RYUDHWBXSA-N	250.361	3.342	10	40	CGCB	
COc1cc(-c2ccc(O)c(O)c2)nc2ccccc12	72194189	GSERYDSLYCHJAD-UHFFFAOYSA-N	267.284	3.322	10	40	CGCB	
CCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccoc1C	52851402	NSXXLNJZIYNERE-UHFFFAOYSA-N	286.375	3.316	10	40	CGCB	
C[C@@H](NCc1ccc2c(c1)CCO2)c1ccc2c(c1)OCO2	43288563	MMHKVOIOJDBLCR-GFCCVEGCSA-N	297.354	3.201	10	40	CGCB	
O=[N+]([O-])c1ccc(/N=N\c2ccc(O)cc2O)cc1	18030581	NGPGYVQZGRJHFJ-YPKPFQOOSA-N	259.221	3.421	10	40	CGCB	
COc1ccc(C2=C/C(=C/c3ccco3)C(=O)O2)cc1OC	4832522	IRGKKAQSCFFSTE-WQLSENKSSA-N	298.294	3.278	10	40	CGCB	
Oc1ccccc1[C@H]1CC(c2ccc(F)cc2)=NCN1	80325034	RYARTJKJOUCCII-OAHLLOKOSA-N	270.307	3.013	10	40	CGCB	
CC[C@@H](C(=O)O)N(CC)c1ccc(OC)c(Cl)c1	225002816	USSKNOZWUKDHMH-NSHDSACASA-N	271.744	3.038	10	40	CGCB	
O=C(NC1CC1)[C@H](Sc1nccs1)c1ccccc1	48874896	UWSGWHSTNVXQJK-GFCCVEGCSA-N	290.413	3.255	10	40	CGCB	
Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1	167279	ISCOPRCGERKPKL-UHFFFAOYSA-N	254.211	3.475	10	40	CGCB	
CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O	5082459	AHCFUKJIRUAIDZ-UHFFFAOYSA-N	299.713	3.074	10	40	CGCB	
Cc1cc(/C=C/c2cccc[n+]2C)c(C)n1C1CC1	5002339	AJTPZBLRJKEWRM-UHFFFAOYSA-N	253.369	3.435	10	40	CGCB	
CCn1ncc2c1CCC[C@@H]2NCc1ccc(OC)c(C)c1	72298439	VYZPKTOGXKQVEU-INIZCTEOSA-N	299.418	3.387	10	40	CGCB	
CNCc1cc2c(cc1OC)N(C)C(C)(C)C[C@H]2C	260716753	FHNBRZKWZDVSSD-LLVKDONJSA-N	262.397	3.137	10	40	CGCB	
Cc1cc(C(=O)NCc2ccc(N(C)C)cc2)c(C)s1	32741131	FTDAFRPREHJJGA-UHFFFAOYSA-N	288.416	3.361	10	40	CGCB	
COc1ccc2c(c1)CCCN2Cc1nc(C)c(C)o1	49000382	ZUJDTEXJDMUDNY-UHFFFAOYSA-N	272.348	3.253	10	40	CGCB	
Cc1ccc(C)n1-c1ccc(CNC(=S)NC2CC2)cc1	66010033	HYGZUGMLCFOXSR-UHFFFAOYSA-N	299.443	3.221	10	40	CGCB	
Cc1ccc(C)c(/N=N/c2c(N)nn3c(C)cc(O)nc23)c1	6826444	ZHHNFXFJFPKRJH-VHEBQXMUSA-N	296.334	3.358	10	40	CGCB	
Cc1cc(C(=O)NCC2CC2)c(C)n1-c1ccc(F)cc1	27459767	DCBSFQPFPFZNKQ-UHFFFAOYSA-N	286.350	3.373	10	40	CGCB	
CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1cccc(F)c1	95116071	DGPDMIMKXHUKPI-INIZCTEOSA-N	298.317	3.229	10	40	CGCB	
Nc1nc(N)c(/N=N\c2cc(Cl)cc(Cl)c2)c(O)n1	104125396	UZMLQIXFLRSIFU-ZCXUNETKSA-N	299.121	3.069	10	40	CGCB	
COC(=O)c1ccccc1NCc1cc(Cl)ccc1O	1873320	KGBJVYLZSCRWQY-UHFFFAOYSA-N	291.734	3.444	10	40	CGCB	
Cc1cc(/N=N\c2ccc(N(C)C)cc2)cc(C)[n+]1[O-]	101161548	CIUABDWQKGUUIS-MSUUIHNZSA-N	270.336	3.418	10	40	CGCB	
CCN1C(=O)/C(=C\N[C@@H]2CCC[C@H](C)[C@@H]2C)SC1=S	19831990	FAFFKIDFHMLNIM-RQBKJDGKSA-N	298.477	3.122	10	40	CGCB	
CCCCN1C(=O)/C(=C/c2ccccn2)SC1=S	96019526	CJPJYDVBEWJGAT-LUAWRHEFSA-N	278.402	3.083	10	40	CGCB	
CCOC(=O)[C@@H]1Nc2ccc(C)cc2[C@@H]2C=CC[C@H]12	58850566	RGNXIZHUUSNBBD-TYNCELHUSA-N	257.333	3.012	10	40	CGCB	
Nc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1	15107380	UBZCKCBWOVVTDE-UHFFFAOYSA-N	278.359	3.029	10	40	CGCB	
CCOc1nc(N)nc(C)c1/N=N/c1ccccc1OC	17141833	WRCWWLWKPBMCAH-VHEBQXMUSA-N	287.323	3.190	10	40	CGCB	
CCOc1ccccc1/C=C1\SC(=S)N(CC)C1=O	1865317	BJZMBUMMHMLQIM-XFXZXTDPSA-N	293.413	3.306	10	40	CGCB	
CC(C)c1ccc(CN2C[C@H](CN=[N+]=[N-])CC2=O)cc1	1889022075	SCJBERJYFDYDIE-ZDUSSCGKSA-N	272.352	3.469	10	40	CGCB	
Cc1c(-n2c(C)cc(C=O)c2C)cccc1[N+](=O)[O-]	223712176	LDUXAXMQYXJRBL-UHFFFAOYSA-N	258.277	3.123	10	40	CGCB	
N[C@H](c1ccccc1O)c1c(O)ccc2ccccc12	32099096	CCYVKXDZAUBYTJ-QGZVFWFLSA-N	265.312	3.299	10	40	CGCB	
Cc1c(C)c2ccc(O)c(CNC3CCCC3)c2oc1=O	9576012	VROWINNICPQWDN-UHFFFAOYSA-N	287.359	3.148	10	40	CGCB	
COC(=O)c1sc2nc3ccc(C)cc3cc2c1N	422157	KMHZLXYHFQHGRD-UHFFFAOYSA-N	272.329	3.127	10	40	CGCB	
O=C1/C(=C\c2ccco2)SC(=S)N1c1ccccn1	4513845	DCFXGZOMCFZMRA-CSKARUKUSA-N	288.353	3.080	10	40	CGCB	
Cc1ccc([C@@H]2COc3cc(O)c(O)cc3C2)cc1	1607537	OKUSEYCLSBRHFB-ZDUSSCGKSA-N	256.301	3.125	10	40	CGCB	
CCCN/C(C)=C1\C(=O)N(c2ccccc2)N=C1CCC	103917639	IVLZVJIIUYBZJK-SSZFMOIBSA-N	285.391	3.463	10	40	CGCB	
Cc1ccsc1/C=C1\SC(N2CCCC2)=NC1=O	13838447	UAZBHYPLYLGFEH-FLIBITNWSA-N	278.402	3.123	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(O)cc1	100148000	QBFSAJXVYXGHKA-LFIBNONCSA-N	278.311	3.198	10	40	CGCB	
COc1ccccc1NC[C@@H](O)Cn1ccc2ccccc21	2707546	XTXZSQHMCHUNSQ-OAHLLOKOSA-N	296.370	3.123	10	40	CGCB	
CC[C@@H](C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1	8729834	FAVRAVSICFFZOJ-CYBMUJFWSA-N	278.440	3.104	10	40	CGCB	
CC1=NN(C(=O)c2ccccc2)C(=O)/C1=C/c1cccs1	408935501	HMOYQSLBAVULAA-GXDHUFHOSA-N	296.351	3.190	10	40	CGCB	
CC[C@@H](NCc1ccccc1CO)c1ccccc1O	155287377	ZHBZYRBFOUQWST-MRXNPFEDSA-N	271.360	3.125	10	40	CGCB	
Cc1cc(/C=C2\NC(=O)N=C2O)c(C)n1-c1ccccc1	33647453	GJPQZUWTJJXCDP-ZROIWOOFSA-N	281.315	3.115	10	40	CGCB	
CCCOc1ccc(NC(=O)Cc2ccc(N)cc2)cc1	51784955	WFLMAWRZGQBIDH-UHFFFAOYSA-N	284.359	3.239	10	40	CGCB	
CCCN/C=C1/C(=O)N(c2ccc(F)cc2)N=C1CCC	100111152	FXQXIIXYYZAHIH-SDNWHVSQSA-N	289.354	3.212	10	40	CGCB	
COC(=O)c1sc2c(cnc3c(F)ccc(F)c32)c1O	64875143	ULZMNGAOMOLEOJ-UHFFFAOYSA-N	295.266	3.220	10	40	CGCB	
O=C1N=C(Nc2ccccc2)S/C1=C/c1ccccn1	5905439	KMUNYDQXPADQKG-JLHYYAGUSA-N	281.340	3.164	10	40	CGCB	
Nc1ccc(NC(=O)c2ccc(F)cc2Cl)cc1	21956738	AWTUMPRZZGVUIC-UHFFFAOYSA-N	264.687	3.314	10	40	CGCB	
Nc1nn2cc3c(nc2c1/N=N/c1ccccc1)CCC3	16958968	HRVUWCRZFDPUEZ-VHEBQXMUSA-N	278.319	3.216	10	40	CGCB	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/Nc1ccccn1	101148988	FEFPOKVLQYWWRS-RVDMUPIBSA-N	292.342	3.109	10	40	CGCB	
O=C(Nc1nccs1)c1sc2ccccc2c1O	480533	NSIGNSMDICDALH-UHFFFAOYSA-N	276.342	3.316	10	40	CGCB	
O=c1c(-c2ccc(F)cc2)coc2c(O)c(O)ccc12	6557424	CDFNAFBDERVJEY-UHFFFAOYSA-N	272.231	3.010	10	40	CGCB	
Cc1ccccc1/C=C1\SC(NC2CCCC2)=NC1=O	20987421	MNBAQGZCVBYSIT-UVTDQMKNSA-N	286.400	3.498	10	40	CGCB	
Cn1ccc([C@@H]2CCCCCN2Cc2ccccc2O)n1	19291093	YLYYUPBHSHWQHM-INIZCTEOSA-N	285.391	3.243	10	40	CGCB	
COC(=O)c1ccc(-n2c(C)cc(C=O)c2C)cc1Cl	7278033	VIUKSGBDEDAYEU-UHFFFAOYSA-N	291.734	3.347	10	40	CGCB	
[N-]=[N+]=N[C@H](c1ccccc1)c1nc2ccccc2[nH]c1=O	9088314	OPTPEPRJWIEKMQ-CYBMUJFWSA-N	277.287	3.323	10	40	CGCB	
Cc1ccc(C)n1-c1ccc(N2CCCC2)c(N)c1	59549669	IWWCGISLCYDFNL-UHFFFAOYSA-N	255.365	3.277	10	40	CGCB	
Cc1conc1NCc1cc(Br)ccc1O	135869	SRCAKVDADWLQNM-UHFFFAOYSA-N	283.125	3.063	10	40	CGCB	
CN(C)c1ccc([C@@H]2CC(c3ccccc3)=NN2C=O)cc1	5586398	VVUIIFHYWOPDPT-SFHVURJKSA-N	293.370	3.060	10	40	CGCB	
CCCCNCc1cc(Br)ccc1O	67799673	ISONXDFSDSPWBN-UHFFFAOYSA-N	258.159	3.044	10	40	CGCB	
Nc1nc(N)c(/N=N/c2cccc(Cl)c2Cl)c(O)n1	16952156	BDSIHSSJXPESGT-ISLYRVAYSA-N	299.121	3.069	10	40	CGCB	
Cc1cc(/N=N/c2ccc(C(=O)O)cc2)c(N)cc1N	4523116	UTXYSINXDDCJGR-ISLYRVAYSA-N	270.292	3.273	10	40	CGCB	
Oc1ccc(CNc2cnn(C3CCCC3)c2)c(O)c1	256050343	DRRXXKIQXQZECJ-UHFFFAOYSA-N	273.336	3.022	10	40	CGCB	
COc1ccc(C2=C/C(=C/c3ccco3)C(=O)O2)c(OC)c1	200016	DNXCFSDBHCYNMJ-FLIBITNWSA-N	298.294	3.278	10	40	CGCB	
CCCN(Cc1ccccc1O)C(=O)Nc1cc(C)on1	58214800	KDGKWDSINZUOCK-UHFFFAOYSA-N	289.335	3.133	10	40	CGCB	
CN1C(=O)/C(=C\c2ccccc2Cl)SC1=S	6578296	YWOBXZVMEZAOJZ-RMKNXTFCSA-N	269.778	3.171	10	40	CGCB	
Cc1ccc([C@@H]2COc3c(ccc(O)c3O)C2)cc1	1611948	HTBKUQNSWOMLNH-ZDUSSCGKSA-N	256.301	3.125	10	40	CGCB	
CCCN1C(=O)/C(=C/c2cccc(OC)c2)SC1=S	9188423	CUQQUPTXFUJQBA-XFXZXTDPSA-N	293.413	3.306	10	40	CGCB	
Nc1nc(N)c(/N=N/c2ccc(Cl)cc2)c(Cl)n1	18179134	VZVFZTIOWNQOBV-ISLYRVAYSA-N	283.122	3.363	10	40	CGCB	
CC(C)C[C@@H]1CN(Cc2ccccc2O)[C@H](C(C)C)CN1	72233629	CNMFUWYITBRDRU-SJORKVTESA-N	290.451	3.237	10	40	CGCB	
CCCCN/C(C)=C1\C(=O)N(c2ccccc2)N=C1C	16991967	OLNPHIQBXDBEQY-QINSGFPZSA-N	271.364	3.073	10	40	CGCB	
CN(C)c1ccc(/C=C2/N=C(c3cccs3)OC2=O)cc1	126656	WVZZKFSIKJXSCE-JLHYYAGUSA-N	298.367	3.159	10	40	CGCB	
CC(C)[C@H]1Nc2c(C(=O)O)cccc2[C@H]2C=CC[C@@H]21	4003416	PSKHTFSTWOYDKO-COPLHBTASA-N	257.333	3.495	10	40	CGCB	
CCc1ccc(O[C@H](C)C(=O)Nc2ccc(N)cc2)cc1	19736670	MOEIZPBCIYZLCZ-GFCCVEGCSA-N	284.359	3.237	10	40	CGCB	
CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccc(N)cc2)C1	36075395	MYQLNRTXRVGABL-CQSZACIVSA-N	291.395	3.080	10	40	CGCB	in-vitro
CC(C)c1ccc(N2C(=O)CSC2=S)cc1	1735775	FLRUTGSGOXTHSY-UHFFFAOYSA-N	251.376	3.175	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1ccc(C(=O)OC(C)C)cc1	8733470	DGAWRZYDWRHYHF-UHFFFAOYSA-N	285.343	3.472	10	40	CGCB	
CN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(Cl)o1	28495097	HHCCQTBWVYYGCC-UHFFFAOYSA-N	292.766	3.271	10	40	CGCB	
Cc1cccc(C)c1O[C@H](C)C(=O)Nc1ccc(N)cc1	19736691	UWAATYLLBVQZCO-CYBMUJFWSA-N	284.359	3.292	10	40	CGCB	
Cc1ccc(C(=O)Nc2ccc(N)cc2)cc1Cl	63020996	MRFKVWXUHVWQIK-UHFFFAOYSA-N	260.724	3.483	10	40	CGCB	
C[C@H]1CCCN(C2=NC(=O)/C(=C/c3ccccc3)S2)C1	547793	AMQKICRZIHNLHW-GVIGZQTCSA-N	286.400	3.389	10	40	CGCB	
COC(=O)[C@@H](C)N1c2ccc(OC)cc2C(C)=CC1(C)C	223825493	SERQCSYUECEFAI-GFCCVEGCSA-N	289.375	3.259	10	40	CGCB	
CC1(C)CC(=O)c2cc(C(C)(C)C)c(O)c(O)c2O1	165273	GGFFBQMOFGAMJL-UHFFFAOYSA-N	264.321	3.139	10	40	CGCB	
CN(C)c1ccc(/C=C2/C(=O)N(C)c3ccccc32)cc1	26823362	TUNFCKFZFPSXAU-FOWTUZBSSA-N	278.355	3.270	10	40	CGCB	
Cc1c(C)c2cc(CN3CCCC3)c(O)c(C)c2oc1=O	9576217	UBMSCTPURQZKEZ-UHFFFAOYSA-N	287.359	3.020	10	40	CGCB	
CCCN(Cc1ccccc1O)C(=O)c1cc(Cl)c[nH]1	66096647	OABJFZBBMXEHAY-UHFFFAOYSA-N	292.766	3.426	10	40	CGCB	
O=[N+]([O-])c1ccc(NCCCSc2nccs2)nc1	71907341	DBYIROVRNLXADQ-UHFFFAOYSA-N	296.377	3.041	10	40	CGCB	
CCOc1ccc(N(C)Cc2nc(C)c(C)o2)cc1	96417467	OZPSRWFSGGWTPW-UHFFFAOYSA-N	260.337	3.327	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\NCc1ccccc1	100547097	KCUSUUNEKGKXEV-LGMDPLHJSA-N	291.354	3.083	10	40	CGCB	
CCOc1ccc2nc3cc([N+](=O)[O-])ccc3c(N)c2c1	3882549	NDKYICANXPTKKC-UHFFFAOYSA-N	283.287	3.277	10	40	CGCB	
COc1ccc([C@@H]2NN=C(c3ccccc3)S2)c(O)c1	409090334	MJHQUWIBWFELIA-OAHLLOKOSA-N	286.356	3.098	10	40	CGCB	
COc1cccc(CN2CCCC[C@@H]2C(C)C)c1O	93444122	NYXAIVFQBRHYPY-CQSZACIVSA-N	263.381	3.411	10	40	CGCB	
Nc1nn(-c2ccccc2)c(N)c1/N=N/c1ccccc1	18115614	JDBSGKGTKLQVEM-VHEBQXMUSA-N	278.319	3.452	10	40	CGCB	
Cc1cnc(SCC(=O)c2cccs2)s1	20281784	VDWGCRBGGHJQLA-UHFFFAOYSA-N	255.389	3.488	10	40	CGCB	
O=C1N=C(NC2CCCC2)S/C1=C\c1ccc(F)cc1	21313761	FWLCLCYEFBBZFH-LCYFTJDESA-N	290.363	3.328	10	40	CGCB	
Nc1[nH]nc(O)c1/N=N/c1cccc(C(F)(F)F)c1	4649640	LERDJNVXZLTIOK-FOCLMDBBSA-N	271.202	3.132	10	40	CGCB	
CCN(CC)c1ccc(/C=C2\SC(=O)NC2=N)cc1	15057212	BEHVUVWBNNKYES-XFXZXTDPSA-N	275.377	3.307	10	40	CGCB	
Oc1ccccc1[C@@H]1NCCc2c1[nH]c1ccccc21	4029213	DLRFYHZDPBAQHF-INIZCTEOSA-N	264.328	3.109	10	40	CGCB	biogenic
O=C1N=C(N2CCCCC2)S/C1=C/c1ccc(F)cc1	446112	DGLOXERRGBCSQP-JLHYYAGUSA-N	290.363	3.282	10	40	CGCB	
CN1N=C(C(C)(C)C)/C(=C/c2ccc(N(C)C)cc2)C1=O	18022137	PFTBDBSGXHXHRE-KAMYIIQDSA-N	285.391	3.010	10	40	CGCB	
O=C(CSC1CCCCC1)c1ccc(O)c(O)c1	16384419	NQJKZIZKLFMRKZ-UHFFFAOYSA-N	266.362	3.346	10	40	CGCB	
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\n1ccnc1C	5530161	YWXQFUVBRKSHPG-YBEGLDIGSA-N	294.358	3.072	10	40	CGCB	
CC(=O)N1N=C(c2ccsc2)C[C@@H]1c1ccccc1O	75149047	WYUAIEAWGRWADP-CQSZACIVSA-N	286.356	3.151	10	40	CGCB	
CC(C)c1ccc(CN2C[C@@H](CN=[N+]=[N-])CC2=O)cc1	1889022074	SCJBERJYFDYDIE-CYBMUJFWSA-N	272.352	3.469	10	40	CGCB	
CNCc1ccc(N2CCCC2)cc1C(F)(F)F	95093807	ACYMLLHCRSOIOF-UHFFFAOYSA-N	258.287	3.025	10	40	CGCB	
COc1ccc(-n2c(C)cc(C(C)=O)c2C)cc1OC	32120465	NYWDPQJRWLPQTG-UHFFFAOYSA-N	273.332	3.314	10	40	CGCB	
Cc1ccccc1NC(=S)NNc1nc2ccccc2[nH]1	9366978	HZIFLACEAJBRBJ-UHFFFAOYSA-N	297.387	3.185	10	40	CGCB	
COc1cccc(/N=N/c2ccc(O)c(CO)c2)c1	70461960	SZGWMJVKYCFUAB-FOCLMDBBSA-N	258.277	3.309	10	40	CGCB	
COc1cc(/C=C\c2ccc(O)c(O)c2)cc(OC)c1	13340299	UQRBFXIUUDJHSN-ARJAWSKDSA-N	272.300	3.285	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/Nc1cccc(C)n1	102570201	PTGGDRRQXKZSJA-RVDMUPIBSA-N	292.342	3.109	10	40	CGCB	
Cc1cc(O)c(CN2CCN(C3CCCC3)CC2)cc1C	71872209	MGYOCEZPLSENJD-UHFFFAOYSA-N	288.435	3.069	10	40	CGCB	
COC(=O)c1sc2c(cnc3cc(F)ccc32)c1O	64874568	FIUNYKCJRYESNA-UHFFFAOYSA-N	277.276	3.081	10	40	CGCB	
CCCN(c1ccc(OCC)cc1)[C@H](CC)C(=O)O	260679471	OIZBWWVYENRRAK-CQSZACIVSA-N	265.353	3.165	10	40	CGCB	
COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1cccc(C)c1	14414417	NXTIHZIULARMBZ-GDNBJRDFSA-N	299.370	3.076	10	40	CGCB	
O=C(O)c1ccc(/N=N\c2ccc(O)c(C(=O)O)c2)cc1	100254025	JNVGBRQYZHTBTP-NXVVXOECSA-N	286.243	3.204	10	40	CGCB	
Cc1ccc(C)n1-c1ccc([C@@H]2CCCCN2)cn1	72216774	NHTLKWVHUDZPPN-HNNXBMFYSA-N	255.365	3.304	10	40	CGCB	
[N-]=[N+]=NCCOc1c(F)c(F)c(F)c(F)c1F	42416319	FDKGLBDJXVITDT-UHFFFAOYSA-N	253.130	3.071	10	40	CGCB	
Cc1n[nH]c(C)c1CNCc1ccc(N2CCCCC2)cc1	71837277	WNXAZZOZOXZTOX-UHFFFAOYSA-N	298.434	3.307	10	40	CGCB	
COc1ccc(N2C[C@H](C)C[C@@H](C)C2)c([N+](=O)[O-])c1	216766722	NNGIFYRVPDIKNQ-GHMZBOCLSA-N	264.325	3.086	10	40	CGCB	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/NC(C)(C)C	101148409	YHLKSQQAIYKRRD-UKTHLTGXSA-N	291.782	3.335	10	40	CGCB	
CCCC(=O)N1N=C(c2ccc(O)cc2)C[C@@H]1c1ccco1	8843923	LUDSYKJVGFRSFA-OAHLLOKOSA-N	298.342	3.463	10	40	CGCB	
CC1=NNC(=O)/C1=C\Nc1ccc(Oc2ccccc2)cc1	13394918	CEFYGSWULROWJK-WJDWOHSUSA-N	293.326	3.280	10	40	CGCB	
CCOC(=O)CSc1ncc(-c2ccc(C)cc2)n1C	44085234	FNEOJHVULWYABH-UHFFFAOYSA-N	290.388	3.051	10	40	CGCB	
Cc1cc(C)c2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1	20272611	BBETWQGKZOEGRX-UHFFFAOYSA-N	282.295	3.488	10	40	CGCB	
Nc1ccc(N2CCN(CCCc3ccccc3)CC2)cc1	11756071	RKXYMYZKZIOKGR-UHFFFAOYSA-N	295.430	3.024	10	40	CGCB	
[N-]=[N+]=N[C@@]1(Cc2ccccc2)C(=O)Nc2ccccc2C1=O	73371707	MONWJSWEYRPIFC-MRXNPFEDSA-N	292.298	3.113	10	40	CGCB	
CC1CCN(CCCNCc2cc(Cl)ccc2O)CC1	20146307	HUUXTFWDGGEAGA-UHFFFAOYSA-N	296.842	3.257	10	40	CGCB	
Cc1cccc(NC(=O)Cc2ccc(N)cc2)c1C	20185775	RCVSOWHJSVOMNJ-UHFFFAOYSA-N	254.333	3.067	10	40	CGCB	
CCn1ncc2c1CCC[C@H]2NCc1ccc2c(c1)CCO2	72298428	UDVMLEPVVKXSKJ-MRXNPFEDSA-N	297.402	3.005	10	40	CGCB	
CCOc1ccc(C)cc1NC(=O)Cc1ccc(N)cc1	216877547	YPXJDJGRURZEBL-UHFFFAOYSA-N	284.359	3.157	10	40	CGCB	
CN[C@H](C)c1ccc(N2CCC[C@H](C)C2)c(F)c1	34838033	ZEPUFPSXRHQYHK-NWDGAFQWSA-N	250.361	3.342	10	40	CGCB	
Cc1ccc(C2=NN[C@@H](c3ccccc3O)S2)cc1	5745656	OCPHTQKJDOUGSX-OAHLLOKOSA-N	270.357	3.397	10	40	CGCB	
CC(C)(C)N1C(=O)/C(=C/c2ccco2)SC1=S	6563332	XDHPASGVTCYDJC-CLFYSBASSA-N	267.375	3.279	10	40	CGCB	
COc1ccc(N2COc3ccc(OC)cc3C2)cc1	427661	FZGXSMPDJWGEPG-UHFFFAOYSA-N	271.316	3.060	10	40	CGCB	
Nc1c(/N=N/c2ccccc2F)c(=O)[nH]n1-c1ccccc1	103675136	OOIJLCGDBRLXTC-VHEBQXMUSA-N	297.293	3.302	10	40	CGCB	
CCOc1cccc(CNc2ccc3c(c2)OCO3)c1O	19966256	BVWLMGYGVJCBAA-UHFFFAOYSA-N	287.315	3.132	10	40	CGCB	
CSc1nnc(-c2ccco2)c(-c2ccco2)n1	85185	SERAYZIPJKSYSO-UHFFFAOYSA-N	259.290	3.114	10	40	CGCB	aggregator
COc1ccc(C)cc1-n1c(C)cc(C(=O)O)c1C	21951550	XYNKUIQQNMWZOV-UHFFFAOYSA-N	259.305	3.109	10	40	CGCB	
Oc1ccccc1CNC1CCN(CC2CCCC2)CC1	71792570	MLFBOEAOHADDJG-UHFFFAOYSA-N	288.435	3.136	10	40	CGCB	
Cc1c[n+]([O-])cc(C)c1/N=N\c1ccc(N(C)C)cc1	18060329	HPXXUKNOANYAED-MSUUIHNZSA-N	270.336	3.418	10	40	CGCB	
Cc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)o1	66415	YWZROBUFLPCBGP-FMIVXFBMSA-N	276.361	3.044	10	40	CGCB	
COC(=O)c1sc2nc(C3CC3)c(Cl)cc2c1N	32911378	ZJENFWZSDVGOFH-UHFFFAOYSA-N	282.752	3.196	10	40	CGCB	
CCOc1ccc(OCC)c2c1C(=O)c1ccccc1C2=O	5124961	WUMWJEUVSAFTBD-UHFFFAOYSA-N	296.322	3.259	10	40	CGCB	
Nc1ccc(Cc2noc(-c3ccc(F)cc3)n2)cc1	217692758	AXMGCUAAEOGTMI-UHFFFAOYSA-N	269.279	3.049	10	40	CGCB	
Nc1ccc(CC(=O)Nc2ccccc2C(F)(F)F)cc1	19266608	ZDFCAHYJFHPIPE-UHFFFAOYSA-N	294.276	3.469	10	40	CGCB	
CC(C)Oc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1	409329480	GJJPQJVRJHAVEX-XYOKQWHBSA-N	293.413	3.305	10	40	CGCB	
CC(=O)C(=O)c1ccc(OCc2ccccc2)cc1	1529136	OMQHAWYJRADOKS-UHFFFAOYSA-N	254.285	3.037	10	40	CGCB	
CN(C)c1ccc(-c2nc3ccc([N+](=O)[O-])cc3o2)cc1	167922966	XDCOBMZEOBEHNN-UHFFFAOYSA-N	283.287	3.469	10	40	CGCB	
Cc1cccc2c1N[C@H](c1cc(Cl)ccc1O)NC2=O	27577755	UCBHZGVZQABNIV-AWEZNQCLSA-N	288.734	3.208	10	40	CGCB	
CC(C)[C@@H]1Nc2ccc(C(=O)O)cc2[C@H]2C=CC[C@H]21	4132628	IPGTXKITVRJXEC-ZOWXZIJZSA-N	257.333	3.495	10	40	CGCB	
C[C@@H](O)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1	5929845	BPYYLXFQKMJWLP-CQSZACIVSA-N	298.430	3.331	10	40	CGCB	
CCCOc1cccc(C(=O)Nc2ccc(N)cc2)c1	19736728	XCFIVMDYKOXBPD-UHFFFAOYSA-N	270.332	3.310	10	40	CGCB	
Cc1cc(C)n2nc(N)c(/N=N/c3ccc(F)cc3)c2n1	6189301	SGJUEKAQYDCTDQ-VHEBQXMUSA-N	284.298	3.483	10	40	CGCB	
C[C@H]1CCCN(c2nc(-c3ccc(O)c(O)c3)cs2)C1	40156699	MPLVWAQEWYAANU-JTQLQIEISA-N	290.388	3.458	10	40	CGCB	
O=C(c1ccccc1)[n+]1ccc(Cc2ccccc2)cc1	352547	YOBLQDJRXBHQDR-UHFFFAOYSA-N	274.343	3.253	10	40	CGCB	
O=S(=O)(O)c1cc(/N=N/c2ccccc2)ccc1O	4804116	UXBSELBRJZPCKJ-BUHFOSPRSA-N	278.289	3.054	10	40	CGCB	
O=C1NN=C(c2ccccc2)/C1=C\Nc1ccccc1Cl	100392061	WOGBSERFKLCHOE-ZRDIBKRKSA-N	297.745	3.170	10	40	CGCB	
Cc1cc2c(n1-c1ccc3c(c1)OCO3)C[C@@H](C)CC2=O	2512782	MSCYZGVUTQJCIV-SNVBAGLBSA-N	283.327	3.279	10	40	CGCB	
S=C1NCCc2ccccc2[C@@H]1c1ccccc1	8828996	WKTCTEMKSBKAMW-HNNXBMFYSA-N	253.370	3.292	10	40	CGCB	
Cc1cc(/C=C2\SC(=S)N(C)C2=O)c(C)n1C1CC1	4690746	JVOZTIOJCPOHCY-GHXNOFRVSA-N	292.429	3.271	10	40	CGCB	
Cc1cccc(CCC(=O)NCc2ccc(N(C)C)cc2)c1	9368858	IZMGANVQIADJNT-UHFFFAOYSA-N	296.414	3.310	10	40	CGCB	
CCN(CC)C(=O)c1ccc(-n2c(C)cc(C=O)c2C)cc1	225326945	QIEGBVFKTOGBEA-UHFFFAOYSA-N	298.386	3.389	10	40	CGCB	
CC[C@H](NC[C@@](C)(O)c1ccc(C)o1)c1ccccc1O	156020756	UDBBNFNZRFGXFM-WMLDXEAASA-N	289.375	3.242	10	40	CGCB	
COCCn1c(CCC(=O)O)ccc1-c1ccc(C)cc1	5000383	KQACVJIFLZKHRF-UHFFFAOYSA-N	287.359	3.127	10	40	CGCB	
C[C@@H](CO)Nc1c2ccccc2nc2ccccc12	3892258	DKNBPCHQXZUZBJ-NSHDSACASA-N	252.317	3.181	10	40	CGCB	
COc1ccc(N2CCC(NCc3ccco3)CC2)cc1	71924588	RPIXGLQOOYOQRM-UHFFFAOYSA-N	286.375	3.047	10	40	CGCB	
CCOc1ccc(O)c(CN[C@@H]2CCOc3ccccc32)c1	69560351	GZAWPXOQRMPFTK-MRXNPFEDSA-N	299.370	3.404	10	40	CGCB	
Cc1ccc(C)c(NC(=S)NCc2ccccn2)c1	7526125	YQLWCULQAXVROH-UHFFFAOYSA-N	271.389	3.185	10	40	CGCB	
COc1ccc(N2C[C@@H](C)C[C@H](C)C2)c([N+](=O)[O-])c1	216766767	NNGIFYRVPDIKNQ-QWRGUYRKSA-N	264.325	3.086	10	40	CGCB	
O=C(NCc1ccc(N2CCCC2)cc1)c1ccccc1	13668516	CVSYLZZHNGVHQN-UHFFFAOYSA-N	280.371	3.217	10	40	CGCB	
CC(C)(C)OC(=O)N1CCC[C@@H](Nc2ccccc2N)C1	114489882	SMFPDVZJTKXZMI-GFCCVEGCSA-N	291.395	3.080	10	40	CGCB	
CN(C)c1ccc([C@H]2CC(c3ccccc3)=NN2C=O)cc1	5586446	VVUIIFHYWOPDPT-GOSISDBHSA-N	293.370	3.060	10	40	CGCB	
CCO/C=C1\SC(=S)N(c2cccc(C)c2)C1=O	1644649	MIDLJCVMOFWVHE-FLIBITNWSA-N	279.386	3.238	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1cccc(C(=O)OC(C)C)c1	8733463	SZMAQAHSPPKMLM-UHFFFAOYSA-N	285.343	3.472	10	40	CGCB	
CN(C)c1ccc(CNC(=O)c2cc3ccccc3[nH]2)cc1	8171685	XYVWQJAHBCJYFG-UHFFFAOYSA-N	293.370	3.164	10	40	CGCB	
CC(C)Nc1cccc2c1C(=O)c1ccccc1C2=O	5314751	ATIYVSUEHXWMKF-UHFFFAOYSA-N	265.312	3.282	10	40	CGCB	in-vitro
Nc1ccc(OCCC(F)(F)C(F)(F)F)cc1	95094049	ZEORABGSTGFUFC-UHFFFAOYSA-N	255.186	3.235	10	40	CGCB	
CCCOc1ccccc1/C=C1\SC(=S)N(C)C1=O	408601972	MNBUVGQFWSCACB-XFXZXTDPSA-N	293.413	3.306	10	40	CGCB	
Cc1ccccc1OCc1noc(Cc2ccc(N)cc2)n1	226104600	HKSMQWFCQWDIRX-UHFFFAOYSA-N	295.342	3.130	10	40	CGCB	
COC(=O)c1cc(C)n(-c2cccc(C)c2C)c1C	223700793	QVDZYHALZAYYDS-UHFFFAOYSA-N	257.333	3.498	10	40	CGCB	
Cc1cc(C)c(/C=C2\SC(=S)NC2=O)cc1C	7155231	YQCOWZMUBBSVLP-WDZFZDKYSA-N	263.387	3.101	10	40	CGCB	
O=C1NC(=S)/C(=C/c2c[nH]c3ccccc23)S1	1244604	GFTLOWMWDPYUTF-YHYXMXQVSA-N	260.343	3.293	10	40	CGCB	
COc1ccc(/C=C2\SC(=S)N(C3CC3)C2=O)cc1	13020412	CGOOQIMCWOAQQS-WQLSENKSSA-N	291.397	3.059	10	40	CGCB	
CCOC(=O)c1[nH]c2ccccc2c1/N=N/N1CCCC1	4844125	BJFUTINJOXXGFL-ISLYRVAYSA-N	286.335	3.439	10	40	CGCB	
Cc1ccc(C)n1-c1ccc([C@@H]2CCCN2C)cn1	72216747	QRODJCQWDGYTRE-HNNXBMFYSA-N	255.365	3.256	10	40	CGCB	
CN(Cc1cc2c(cc1O)OCO2)[C@H]1CCc2ccccc21	22757811	IKYVFBXOWGEJBN-HNNXBMFYSA-N	297.354	3.240	10	40	CGCB	
CCCN(c1ccc(OC)c(Cl)c1)[C@@H](C)C(=O)O	225002930	FASRICBKSOGFOW-VIFPVBQESA-N	271.744	3.038	10	40	CGCB	
COc1ccc2c(c1)c(/C=C/c1cccc(C)[n+]1C)cn2C	8997233	IWNCKECASSPLSB-UHFFFAOYSA-N	293.390	3.490	10	40	CGCB	
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2CC(=O)OC	223824524	LRBZFGWXSOJTSA-UHFFFAOYSA-N	289.375	3.260	10	40	CGCB	
O/N=N\c1nc(-c2ccccn2)nc2ccccc12	6576316	UHHOCHRSOHYKRF-UHFFFAOYSA-N	251.249	3.165	10	40	CGCB	
COC(=O)[C@@H](C)N1c2ccc(OC)cc2[C@@H](C)CC1(C)C	223829780	OWBAXFOFFXQPDP-NWDGAFQWSA-N	291.391	3.349	10	40	CGCB	
CCc1ccccc1NC(=O)Cc1ccc(N)cc1	19260136	XHFZLNIAFXNXND-UHFFFAOYSA-N	254.333	3.012	10	40	CGCB	
C[C@H](NC(=O)C1CC1)c1ccc(N2CCCCC2)cc1	225384748	UDXIPJRMURWDTN-ZDUSSCGKSA-N	272.392	3.264	10	40	CGCB	
CCOC(=O)c1sc2nc(C(F)F)cc(C)c2c1N	373509	QQVWPTNDWCNUPV-UHFFFAOYSA-N	286.303	3.301	10	40	CGCB	
COc1ccc(N2COc3ccc(NC(C)=O)cc3C2)cc1	544922	FANZPKXYBHCHAA-UHFFFAOYSA-N	298.342	3.010	10	40	CGCB	
O=C1N=C(NC2CCCC2)S/C1=C/c1ccc(F)cc1	96793900	FWLCLCYEFBBZFH-UKTHLTGXSA-N	290.363	3.328	10	40	CGCB	
CCN1C(=O)/C(=C/c2ccccc2C)SC1=S	1188940	NKWSOHAQDPNUGG-FLIBITNWSA-N	263.387	3.216	10	40	CGCB	
CCOC(=O)c1sc2ncc3c(c2c1N)CC[C@H](C)C3	16683015	ZXHFTDLTDOHZMM-QMMMGPOBSA-N	290.388	3.180	10	40	CGCB	
COC(=O)c1ccc(/N=N/N2CCCCCC2)cc1	100084922	QJIFPFQVWMYNQT-FOCLMDBBSA-N	261.325	3.348	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1ccc(Cl)cc1[N+](=O)[O-]	8733458	YHMHCEHUJXEMTM-UHFFFAOYSA-N	278.695	3.468	10	40	CGCB	
[N-]=[N+]=NC[C@H]1CC(=O)N(Cc2ccc(F)c(Cl)c2)C1	1889046116	BVHSYOIMBWLYJD-SECBINFHSA-N	282.706	3.138	10	40	CGCB	
O=C(NC1CC1)[C@@H](Sc1nccs1)c1ccccc1	48874893	UWSGWHSTNVXQJK-LBPRGKRZSA-N	290.413	3.255	10	40	CGCB	
CN[C@@H](Cc1ccccc1)c1ccc(N(C)C)cc1	1667132	ZEGHPKUMYWWGAK-KRWDZBQOSA-N	254.377	3.256	10	40	CGCB	
CC[C@@H]1SC(=S)N(c2ccc(Cl)cc2)C1=O	1664694	MOXBNFPJTIACEE-VIFPVBQESA-N	271.794	3.483	10	40	CGCB	
O=C(O)[C@@H]1Nc2ccc3ccccc3c2[C@H]2C=CC[C@@H]21	4718482	GLXGRTQDOFCAAZ-HEHGZKQESA-N	265.312	3.378	10	40	CGCB	
CC(C)Cc1ccc(CO)n1Cc1ccc(F)cc1	226023356	QPWOUKPZJSXZCS-UHFFFAOYSA-N	261.340	3.366	10	40	CGCB	
[N-]=[N+]=C[C@H]1[C@@H]2C=C[C@H](c3ccccc3)C=C2C[C@H]1C=[N+]=[N-]	4571205	GPHUTUPMYKRYIT-QMCVQRASSA-N	276.343	3.120	10	40	CGCB	
Oc1ccc(Cl)cc1CNCCc1ccccc1	19919922	HRARJSDKIHYGOH-UHFFFAOYSA-N	261.752	3.378	10	40	CGCB	
O=C1C(=O)c2cc(Br)ccc2-c2ccccc21	13862822	DSHTXZUCUCBRAF-UHFFFAOYSA-N	287.112	3.495	10	40	CGCB	
CCCCC1(C)OC(=O)C(=Cc2ccc(F)cc2)C(=O)O1	2970146	XKZZMVMLUBNQNU-UHFFFAOYSA-N	292.306	3.216	10	40	CGCB	
Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(N)cc2)c1	19262482	OUWPENVVULRXDS-CYBMUJFWSA-N	284.359	3.292	10	40	CGCB	
Cc1oc(C)c2c(=O)cc(-c3ccc(O)c(O)c3)cc(O)c12	277993	BIHACXPAFBUKDO-UHFFFAOYSA-N	298.294	3.194	10	40	CGCB	
O=C1c2ccccc2-c2nnc(-c3ccccc3F)cc21	1382383	QIEZASIQHPITIJ-UHFFFAOYSA-N	276.270	3.494	10	40	CGCB	
c1ccc2c(N3CCOCC3)c3ccccc3nc2c1	18995992	KHSUXGOZCUNFJC-UHFFFAOYSA-N	264.328	3.225	10	40	CGCB	
Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1	1198	SJCRQMUYEQHNTC-UHFFFAOYSA-N	263.724	3.375	10	40	CGCB	in-man
Cc1ccc(C2=Nn3c([n+](C)c4ccccc43)SC2)cc1	338142	CKNKLENNFDMZIR-UHFFFAOYSA-N	294.403	3.132	10	40	CGCB	
O=C(c1ccc(Cl)cc1)C1C(=O)c2ccccc2C1=O	105628501	MDXWLVDZYYAYPN-UHFFFAOYSA-N	284.698	3.218	10	40	CGCB	
CCCN1C(=O)/C(=C/c2cccc(C)n2)SC1=S	409341366	BMMNMNSHJGTMSU-FLIBITNWSA-N	278.402	3.001	10	40	CGCB	
CN(C)c1ccc(CNc2ccccc2)cc1[N+](=O)[O-]	226242045	OHAXLGRTABTDIS-UHFFFAOYSA-N	271.320	3.273	10	40	CGCB	
Oc1ccc(F)cc1C1=NN[C@H](c2cccs2)C1	551525	HHSPIRCQQSDQRU-NSHDSACASA-N	262.309	3.032	10	40	CGCB	
Cc1cc(C(=O)NCCCSc2nccs2)c(C)o1	71907637	PCIXOEMAHAIVQZ-UHFFFAOYSA-N	296.417	3.265	10	40	CGCB	
Nc1ccc(Cc2nnc(-c3ccc(F)cc3)o2)cc1	19771881	SPQMYKNAQXDGPN-UHFFFAOYSA-N	269.279	3.049	10	40	CGCB	
Cc1ccc2c(c1S)C(=O)c1ccccc1C2=O	4783240	YFKIFFTWFZTQCH-UHFFFAOYSA-N	254.310	3.059	10	40	CGCB	
Nc1ccc(NC(=O)c2c[nH]c3ccccc23)cc1	63063492	AZEHLQNOGIOVCX-UHFFFAOYSA-N	251.289	3.002	10	40	CGCB	
COc1cc(NCc2ccccc2O)cc(OC)c1OC	19905341	QZHULOLQGMPNLG-UHFFFAOYSA-N	289.331	3.030	10	40	CGCB	
Oc1c(CN2CCCC2)cc(Cl)c2cccnc12	19345333	RDPPAFUSURGOAA-UHFFFAOYSA-N	262.740	3.190	10	40	CGCB	
CCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1	40976426	NNQZIMJGJLIECD-VQHVLOKHSA-N	264.321	3.235	10	40	CGCB	
[N-]=[N+]=NC[C@@H]1CC(=O)N(Cc2ccc(F)c(Cl)c2)C1	1889046117	BVHSYOIMBWLYJD-VIFPVBQESA-N	282.706	3.138	10	40	CGCB	
CCCCOC(=O)c1sc2nc(C)cc(C)c2c1N	13207011	BQDIZNILBOZPSU-UHFFFAOYSA-N	278.377	3.452	10	40	CGCB	
CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2	1578273	MXFQAZZHZMQRRV-UHFFFAOYSA-N	275.307	3.233	10	40	CGCB	
CC[C@@H](Oc1ccccc1)C(=O)Nc1ccc(N)cc1	19736524	RUFRWNYRIUSWGX-OAHLLOKOSA-N	270.332	3.065	10	40	CGCB	
O=C1/C(=C\c2cccs2)SC(=S)N1C1CC1	96930817	FPSZSZYXZYQGRF-RMKNXTFCSA-N	267.400	3.112	10	40	CGCB	
CCCOc1ccc(C(=O)Nc2ccc(N)cc2)cc1	19736587	QDUNGUBFBCVLKY-UHFFFAOYSA-N	270.332	3.310	10	40	CGCB	
COc1ccc(/N=N/c2c(C)nc(N)nc2C)cc1	100057599	AEKBWRRQOPQIIK-ISLYRVAYSA-N	257.297	3.100	10	40	CGCB	
CCCN1C(=O)/C(=C/c2ccsc2)SC1=S	96930799	FPDRREZJXHDMRD-TWGQIWQCSA-N	269.416	3.359	10	40	CGCB	
Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1ccc(C(=O)O)cc1	96190088	FMURRJAIMCRIKK-BQYQJAHWSA-N	286.287	3.040	10	40	CGCB	
c1cc(N2CCCCC2)ccc1CN[C@H]1CCN(C2CC2)C1	69286888	XBCPEYGTAFYTNS-KRWDZBQOSA-N	299.462	3.003	10	40	CGCB	
Oc1ccccc1[C@@H]1C[C@H](c2ccccc2)n2ncnc2N1	1283355	XMRUHOIZHIRPCA-LSDHHAIUSA-N	292.342	3.130	10	40	CGCB	
O=[N+]([O-])c1cccnc1NCCCSc1nccs1	71907339	JXCJMHRTQUGSGO-UHFFFAOYSA-N	296.377	3.041	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1O	13404291	NUVAGBLHHPJXBX-PTNGSMBKSA-N	278.311	3.198	10	40	CGCB	
C[C@@H](C(=O)O)c1ccc(-c2ccc(O)c(O)c2)c(F)c1	6037083	PXJMZAQJKURKMR-MRVPVSSYSA-N	276.263	3.092	10	40	CGCB	in-vitro
Nc1ccc(-n2nc(C(F)(F)F)cc2C2CC2)cc1	12394777	VMHCNGQCZDPGFN-UHFFFAOYSA-N	267.254	3.351	10	40	CGCB	in-vitro
CC[C@](O)(CN=[N+]=[N-])C1CCN(C(=O)OC(C)(C)C)CC1	72208113	BKGBAAYTPAWMSX-AWEZNQCLSA-N	298.387	3.085	10	40	CGCB	
Cc1ccc(/C=C2/SC(N3CCCC3)=NC2=O)cc1	82816	BBOPZMIUSLVPJX-JLHYYAGUSA-N	272.373	3.061	10	40	CGCB	
O=S(=O)(O)/N=N\c1ccc(OCc2ccccc2)cc1	104093666	PBEGACORNQUPJD-PFONDFGASA-N	292.316	3.152	10	40	CGCB	
COc1ccccc1NC(=O)NCc1ccc(N(C)C)cc1	18174744	UIQFRPZCPUWUCH-UHFFFAOYSA-N	299.374	3.083	10	40	CGCB	
COCc1ccccc1CNCc1ccc2c(c1)CCO2	37762856	OTVGZTWIQYEPMI-UHFFFAOYSA-N	283.371	3.058	10	40	CGCB	
CC(C)c1ccc([C@@H]2NCCc3cc(O)c(O)cc32)cc1	3731845	RKEKBYDFKDJQLQ-SFHVURJKSA-N	283.371	3.456	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)[C@H]1C(=S)c1ccccc1	5416495	DJCKXFCIGOSLNV-OAHLLOKOSA-N	294.379	3.444	10	40	CGCB	
COc1cccc(/N=N/c2c(C)nc(N)nc2C)c1	100412268	KAXIFXYSFPTWBI-ISLYRVAYSA-N	257.297	3.100	10	40	CGCB	
COc1ccc(OC)c(CNc2ccc3c(c2)ncn3C)c1	423354	LQRJXDMJBAWNGS-UHFFFAOYSA-N	297.358	3.203	10	40	CGCB	
O=[N+]([O-])c1ccccc1/N=N/c1c(O)cccc1O	110341855	YBJXTGMVZQILCC-BUHFOSPRSA-N	259.221	3.421	10	40	CGCB	
O=C(O)c1ccc(/N=N/Nc2ccc(C(=O)O)cc2)cc1	4900156	BOBJDVKXOOZPFF-UHFFFAOYSA-N	285.259	3.194	10	40	CGCB	
C[C@H]1[C@H](c2ccccc2)O[C@@H](c2ccccc2O)N1C	20111458	BOKYNTRREGYZJE-VUCTXSBTSA-N	269.344	3.483	10	40	CGCB	biogenic
Cc1ccc(C)n1-c1ncccc1[C@H]1CCCN1C	72216808	GVQICVZQQROCAL-OAHLLOKOSA-N	255.365	3.256	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccco1	103557525	GKXHGHMJLLBPLJ-GXDHUFHOSA-N	252.273	3.086	10	40	CGCB	
CCNCc1cc2c(cc1OC)N(C)C(C)(C)C=C2C	223800793	UACLVWOQRDQUJT-UHFFFAOYSA-N	274.408	3.436	10	40	CGCB	
O=C1C(c2ccccc2)=S=C2Sc3ccccc3N12	334158873	RZVXBHNKEOOPDG-UHFFFAOYSA-N	283.377	3.180	10	40	CGCB	
O=C1CSC(=S)N1c1ccc(Cl)cc1Cl	5756771	VVPLQKJVRLNFMD-UHFFFAOYSA-N	278.185	3.358	10	40	CGCB	
Cc1cc(N(C)C)ccc1/N=N/c1cc[n+]([O-])c(C)c1	18062877	QRPVNOXJUOXQDB-WUKNDPDISA-N	270.336	3.418	10	40	CGCB	
c1ccc(COc2ccc(N3CCCNCC3)cc2)cc1	35298406	MUKVPCYSKCERIH-UHFFFAOYSA-N	282.387	3.065	10	40	CGCB	
CCCN(c1ccc(OC)c(Cl)c1)[C@H](CC)C(=O)O	260677428	DOLHIMCVOGJJQG-GFCCVEGCSA-N	285.771	3.428	10	40	CGCB	
C[C@H](c1ccccc1O)N(C)C(=O)NCc1ccccc1	32779508	BSJHFNFOSPYHBY-CYBMUJFWSA-N	284.359	3.295	10	40	CGCB	
O=C1CSC(=S)N1c1cccc2ccccc12	3615888	SNQHTADDWORHGI-UHFFFAOYSA-N	259.355	3.205	10	40	CGCB	
Cc1nn(C(F)F)cc1NCc1ccc(N(C)C)cc1	256050884	GWHJAVQAGAEWGI-UHFFFAOYSA-N	280.322	3.265	10	40	CGCB	
CC[C@H]1SC(=S)N(CNc2ccc(C)c(C)c2)C1=O	4358122	HPIKUABDDWCZMR-GFCCVEGCSA-N	294.445	3.312	10	40	CGCB	
O=C(O)c1ccc(/N=[N+](\[O-])c2ccc(C(=O)O)cc2)cc1	4536347	ZYVHVGJGLOEEKD-NXVVXOECSA-N	286.243	3.009	10	40	CGCB	
Nc1ccc(CC(=O)Nc2ccccc2Cl)cc1	20185785	KRXSWGYTXNNMSX-UHFFFAOYSA-N	260.724	3.103	10	40	CGCB	
Cc1nc(Nc2ccc(N)cc2)cc(N2CCCCC2)n1	206580944	PNODWNYRWZZYOC-UHFFFAOYSA-N	283.379	3.101	10	40	CGCB	
O=C(O)c1ccc(N=[N+]([O-])c2ccc(C(=O)O)cc2)cc1	12429049	ZYVHVGJGLOEEKD-UHFFFAOYSA-N	286.243	3.009	10	40	CGCB	
Cc1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1	12436507	XCHNLICRAHQEIE-KAMYIIQDSA-N	286.400	3.451	10	40	CGCB	
CCOC(=O)c1cc(Cl)cc(Cl)c1/N=N/N(C)O	17060509	FBYMXTFQWZUUND-BUHFOSPRSA-N	292.122	3.490	10	40	CGCB	
CCCOc1ccc(CN2C[C@@H](CN=[N+]=[N-])CC2=O)cc1	2087106519	ADPIDTJGWMYFGU-CYBMUJFWSA-N	288.351	3.134	10	40	CGCB	
Nc1ccc(/N=N\c2ccc(O)c(C(=O)O)c2)cc1	100314815	DQMAUXIQILXETR-NXVVXOECSA-N	257.249	3.088	10	40	CGCB	
Cc1ccsc1C(=O)C(=O)c1sccc1C	2509830	GCAXOUZIAQDEHD-UHFFFAOYSA-N	250.344	3.492	10	40	CGCB	
CC1=NN(c2cccc3ccccc23)C(=O)/C1=C\O	100149377	BOKGELVBGCMAFV-LCYFTJDESA-N	252.273	3.004	10	40	CGCB	
Nc1nc(N)c(/N=N/c2ccc(Cl)cc2Cl)c(O)n1	104125350	PEHMTYACRYIDSS-ISLYRVAYSA-N	299.121	3.069	10	40	CGCB	
S=C1NCCc2ccccc2[C@H]1c1ccccc1	8828995	WKTCTEMKSBKAMW-OAHLLOKOSA-N	253.370	3.292	10	40	CGCB	
O=C1c2ccccc2C(=O)C12O[C@@H]2c1ccc(Cl)cc1	349858	TXOAAFVHJAZXAJ-OAHLLOKOSA-N	284.698	3.229	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1ccccc1Br	8701619	MOHOMKXKHFJEHZ-UHFFFAOYSA-N	280.165	3.349	10	40	CGCB	
CCN1C(=O)/C(=C\c2ccc(F)cc2F)SC1=S	12978504	MDZGLNCERUZQCS-BJMVGYQFSA-N	285.340	3.186	10	40	CGCB	
Oc1ccc2ccncc2c1CN1CCc2ccccc2C1	14250352	CPWSBNCBZDDBCM-UHFFFAOYSA-N	290.366	3.499	10	40	CGCB	
CCN1C(=O)/C(=C/c2ccc(OC)cc2C)SC1=S	6144877	VATBVFGXQVRSGI-WQLSENKSSA-N	293.413	3.225	10	40	CGCB	
CCOc1nc(N)nc(C)c1/N=N/c1ccccc1C	17141831	CTIDWVNMDXBEER-VHEBQXMUSA-N	271.324	3.490	10	40	CGCB	
CCCC(=O)N1N=C(c2ccco2)C[C@H]1c1ccccc1O	8843924	IBTVOVFYPRPIFR-AWEZNQCLSA-N	298.342	3.463	10	40	CGCB	
COCCCNCc1cc(C)n(-c2ccccc2)c1C	36923327	VXSVIXVKTLZTGQ-UHFFFAOYSA-N	272.392	3.220	10	40	CGCB	
CC[C@@H]1SC(=S)N(CNc2ccc(C)c(C)c2)C1=O	4358125	HPIKUABDDWCZMR-LBPRGKRZSA-N	294.445	3.312	10	40	CGCB	
CCc1cccc(CNCc2ccccc2OC)c1O	585140305	CASFKBVCBBAWML-UHFFFAOYSA-N	271.360	3.253	10	40	CGCB	
Cc1ccc(N2C(=O)CSC2=S)cc1Cl	1560777	QTYONBJNFSTIRW-UHFFFAOYSA-N	257.767	3.013	10	40	CGCB	
CCN(CC)c1ccc(/C=C(/Cl)[N+](=O)[O-])cc1	162826	NJQBRVVFXXFWEU-XFXZXTDPSA-N	254.717	3.347	10	40	CGCB	
O/N=N\c1nc(-c2cccnc2)nc2ccccc12	6576317	OQNZVYSIUJCASV-UHFFFAOYSA-N	251.249	3.165	10	40	CGCB	
Cc1ccsc1C(=O)N(C)Cc1ccc(N(C)C)cc1	39975991	BSUHQCGAUHGQTM-UHFFFAOYSA-N	288.416	3.395	10	40	CGCB	
Cc1ccc2nc3sc(C(=O)O)c(N)c3cc2c1	19221405	HPYXUKHYHKOTOF-UHFFFAOYSA-N	258.302	3.038	10	40	CGCB	
COc1cc(/N=N/c2ccc(F)cc2)cc(CO)c1O	70461993	QFSFQQKLLNYLBC-WUKNDPDISA-N	276.267	3.448	10	40	CGCB	
COC(=O)C1=C(C)N(C(C)C)C(=O)/C1=C\c1ccc(C)cc1	33627752	GVYLPPLVLQPOPT-GDNBJRDFSA-N	299.370	3.076	10	40	CGCB	
Cc1cc(=O)oc2c(CN3CCCC[C@H]3C)c(O)ccc12	140925	SHCNCWNJFICBJU-GFCCVEGCSA-N	287.359	3.181	10	40	CGCB	biogenic
O=C1Nc2cc(Cl)ccc2/C1=C/c1ccc(O)c(O)c1	62001360	VOEFCBNEKOUUPE-WZUFQYTHSA-N	287.702	3.244	10	40	CGCB	biogenic
C[C@@]12CC[C@H]3c4cc(O)c(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O	3876111	DILDHNKDVHLEQB-PMABOYOESA-N	288.387	3.315	10	40	CGCB	in-vitro
CN1C(=O)/C(=C\c2cccc(Cl)c2)SC1=S	4475524	YULXLIFCNWICFX-RMKNXTFCSA-N	269.778	3.171	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1cc(C(=O)O)ccc1Cl	5587442	FHOYSDPDGFMJOK-UHFFFAOYSA-N	277.707	3.258	10	40	CGCB	
COc1ccc(-n2c(C)cc(/C=C/C(=O)O)c2C)cc1	21952274	XBFAVNKNIRBRDQ-RUDMXATFSA-N	271.316	3.201	10	40	CGCB	
CN(C)CCN1c2ccccc2Oc2ccccc21	1865331	OLAYNBVHKMWMRS-UHFFFAOYSA-N	254.333	3.492	10	40	CGCB	
Cc1cc(CNCc2cc(Cl)cc(Cl)c2O)no1	44692360	CYTRDBBBRKDNPD-UHFFFAOYSA-N	287.146	3.285	10	40	CGCB	
Cc1cccc(CCOC(=O)/C=C/c2ccc(O)c(O)c2)c1	83328531	HSWJULPWLHVYOK-SOFGYWHQSA-N	298.338	3.205	10	40	CGCB	
Cc1ccc2n1-c1ccccc1CN1C[C@@H](C)O[C@H]21	260746654	CIMKTQJJPZNYEA-MLGOLLRUSA-N	254.333	3.019	10	40	CGCB	
O=C1N=C(Nc2ccccn2)S/C1=C\C=C\c1ccco1	5374555	RAODKGDUDUOHPW-FMVMLBDOSA-N	297.339	3.313	10	40	CGCB	
CC[C@H](C)NCc1cc(Br)ccc1O	67799581	BLTROSHJXZEDCH-QMMMGPOBSA-N	258.159	3.043	10	40	CGCB	
Cc1ccc([C@H](c2ccccc2O)N2CCOCC2)cc1	12998198	XASGNSFJUKUUJB-GOSISDBHSA-N	283.371	3.122	10	40	CGCB	
C[C@@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1	5141613	ADPVUBKUMMKOKD-XFJVYGCCSA-N	254.377	3.158	10	40	CGCB	
Cc1ccc([C@H]2COc3c(ccc(O)c3O)C2)cc1	5766293	HTBKUQNSWOMLNH-CYBMUJFWSA-N	256.301	3.125	10	40	CGCB	
O=C1N=C(Nc2cccnc2)S/C1=C/c1cccc(F)c1	1006948	ALBKHQUDALGCBR-MDWZMJQESA-N	299.330	3.303	10	40	CGCB	
O=C1NC(=S)S/C1=C\Nc1ccc2ccccc2c1	618254994	MGBOJRBTRIGCAW-WQLSENKSSA-N	286.381	3.241	10	40	CGCB	
COc1ccc2c(c1)CCN2Cc1cccc2c1OCCO2	58959963	RPQKOGIUGQZMLT-UHFFFAOYSA-N	297.354	3.029	10	40	CGCB	
CC[C@@](O)(CN=[N+]=[N-])[C@H]1CCCN(C(=O)OC(C)(C)C)C1	72208075	QWYBGDWHCMYWTQ-SMDDNHRTSA-N	298.387	3.085	10	40	CGCB	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1/C=C1/SC(=S)NC1=O	104232149	NHJQVIADTFRHAI-HUTQZXEVSA-N	267.419	3.091	10	40	CGCB	
CC(C)(C)OC(=O)NCCCCc1ccc(N)cc1	35804087	BBYMVZANGNFNNJ-UHFFFAOYSA-N	264.369	3.116	10	40	CGCB	
Oc1ccc(-c2csc(-c3ccncc3)n2)cc1O	285825	CVODUHXWNYQKGW-UHFFFAOYSA-N	270.313	3.283	10	40	CGCB	
CC(C)(C)Nc1c(-c2ccc(O)c(O)c2)nc2cnccn12	12113843	XIDSHDWFORBWIF-UHFFFAOYSA-N	298.346	3.018	10	40	CGCB	
O=C1/C(=C/c2ccccc2)SC(=S)N1C1CC1	36613170	IDTRNCCLTYAKTE-FLIBITNWSA-N	261.371	3.050	10	40	CGCB	
CC[C@H](Oc1ccccc1)C(=O)Nc1ccc(N)cc1	19736525	RUFRWNYRIUSWGX-HNNXBMFYSA-N	270.332	3.065	10	40	CGCB	
Cc1cc(/C=C2\SC(=S)NC2=O)c(C)n1C(C)C	9647701	SRTMWVMEZFIQHY-WDZFZDKYSA-N	280.418	3.175	10	40	CGCB	
Cc1cc2c(n1-c1cccc([N+](=O)[O-])c1)C[C@H](C)CC2=O	6897657	HVPSDZKIXZBWLP-JTQLQIEISA-N	284.315	3.459	10	40	CGCB	
CCCCOc1ccc(/N=N/c2ccc(N)nc2N)cn1	15990251	WAWDOEHEAULMGC-FMQUCBEESA-N	286.339	3.235	10	40	CGCB	
Cc1cc2n(n1)[C@@H](c1ccc(O)cc1O)Nc1ccccc1-2	817645	MYBBBARYXWJIRC-KRWDZBQOSA-N	293.326	3.242	10	40	CGCB	
O=C1NC(=S)S/C1=C\c1ccc2c3c(cccc13)CC2	408759011	WLPOUYVCPSGMTN-JYRVWZFOSA-N	297.404	3.427	10	40	CGCB	
C[C@H]1[C@H](c2ccccc2)O[C@H](c2ccccc2O)N1C	20111460	BOKYNTRREGYZJE-JCURWCKSSA-N	269.344	3.483	10	40	CGCB	biogenic
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\Nc1ccccn1	100922868	FEFPOKVLQYWWRS-PTNGSMBKSA-N	292.342	3.109	10	40	CGCB	
C[n+]1ccc(/C=C/c2ccc(O)c(O)c2)c2ccccc21	1713053	LLTNWOJNYPYGTH-UHFFFAOYSA-O	278.331	3.246	10	40	CGCB	
CCCc1cc(=O)oc2c(CN(C)C)c(O)c(Cl)cc12	20325487	XLBYAMPXBKPHQE-UHFFFAOYSA-N	295.766	3.166	10	40	CGCB	
CCOC(=O)c1cc(Cl)cc(Cl)c1/N=N\N(C)O	104188090	FBYMXTFQWZUUND-YPKPFQOOSA-N	292.122	3.490	10	40	CGCB	
c1csc(SCCCNc2nc(C3CC3)ns2)n1	89885341	FNBBGUWYGVJSCF-UHFFFAOYSA-N	298.462	3.466	10	40	CGCB	
Cc1cc(N(C)C)cc(C)c1/N=N/c1cc[n+]([O-])cc1	17921150	XCNLTPWPUBZVTB-WUKNDPDISA-N	270.336	3.418	10	40	CGCB	
Cc1ccccc1-c1noc(Cc2ccc(N)cc2)n1	19232627	BSMHFPMVIRZKGO-UHFFFAOYSA-N	265.316	3.218	10	40	CGCB	
COc1cc(Cl)c(N2CCCCC2)c([N+](=O)[O-])c1	45886312	JAANWROUSZPLQA-UHFFFAOYSA-N	270.716	3.247	10	40	CGCB	
C/C(=C1\SC(=S)NC1=O)c1ccc(Cl)cc1	976706	YZYADDJPWFASRP-RMKNXTFCSA-N	269.778	3.219	10	40	CGCB	
Nc1n[nH]c(N)c1/N=N/c1ccc2ccccc2c1	101637751	STAVADWDNOWYSL-WUKNDPDISA-N	252.281	3.143	10	40	CGCB	
O=C1CSC(=S)N1Cc1ccc(Cl)cc1Cl	1664693	SSODWCUCUCBIPN-UHFFFAOYSA-N	292.212	3.354	10	40	CGCB	
Nc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1	12395346	FYBFJLPKLVNBDJ-UHFFFAOYSA-N	281.281	3.352	10	40	CGCB	
COC(=O)c1ccccc1/N=N/c1c(C)noc1C	13140563	JOLVLDGOAGSSFP-CCEZHUSRSA-N	259.265	3.493	10	40	CGCB	
Cc1cc(Cl)ccc1NC(=O)COc1ccc(N)cc1	31895799	FECYORGXIPPXHE-UHFFFAOYSA-N	290.750	3.248	10	40	CGCB	
COC(=O)c1sc(SC(C)C)c(Cl)c1O	96510985	XMJSVXVIGPBPCC-UHFFFAOYSA-N	266.771	3.394	10	40	CGCB	
CCCN1C(=O)/C(=C\c2ccccc2OC)SC1=S	5869975	CUWGWLLOMCQCOU-FMIVXFBMSA-N	293.413	3.306	10	40	CGCB	
Cc1ccc([C@H]2CC(c3cc(F)ccc3O)=NN2)cc1	552845	AECRITSRDVIBIN-CQSZACIVSA-N	270.307	3.278	10	40	CGCB	
CC(=O)N1CCC[C@H]1c1ccc(-n2c(C)ccc2C)nc1	72216755	ZUXDOOYNPMGSNG-INIZCTEOSA-N	283.375	3.173	10	40	CGCB	
CCC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccccc1	11692696	LZEBJNIMDZZUBA-MRXNPFEDSA-N	294.354	3.480	10	40	CGCB	
Cc1cc(Cl)cc2c1N[C@H](C(=O)O)[C@H]1CC=C[C@H]21	8549119	QGBJKSXGAYOVCU-KWBADKCTSA-N	263.724	3.187	10	40	CGCB	
Cc1c(/N=N\c2cc[n+]([O-])cc2)ccc(N(C)C)c1C	100251987	YDUBCNANQBCZDE-MSUUIHNZSA-N	270.336	3.418	10	40	CGCB	
CC1=C(C)C[C@H]2C(=O)c3c(O)cccc3C(=O)[C@@H]2C1	104096826	LULGOSNRNOJJFD-VXGBXAGGSA-N	256.301	3.134	10	40	CGCB	
CCN(CC)c1ccc(/C=C2\SC(=O)N(C)C2=O)cc1	408814342	FOUQRSREWSNCQP-RAXLEYEMSA-N	290.388	3.199	10	40	CGCB	
Cc1cc(/C=C/C(=O)N2CCC2)c(C)n1-c1ccccc1	8709557	TVBOEAJWVAKBTH-MDZDMXLPSA-N	280.371	3.340	10	40	CGCB	
Cn1c(-c2ccc(O)c(O)c2)cs/c1=N\c1ccccc1	19799354	KUPPSMABNBEXKW-MSUUIHNZSA-N	298.367	3.397	10	40	CGCB	
O=C1N=C(N2CCCCC2)S/C1=C\c1cccs1	40977	GSZMJCGZXNPMRE-LUAWRHEFSA-N	278.402	3.204	10	40	CGCB	
Nc1ccc(CC(=O)Nc2ccc(C(F)(F)F)cc2)cc1	19393026	UJARUGIQEMMBOC-UHFFFAOYSA-N	294.276	3.469	10	40	CGCB	
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\NC(C)(C)C	100929777	GIVWDECLFSZTLA-GDNBJRDFSA-N	285.391	3.298	10	40	CGCB	
CC(C)(C)OC(=O)NCCCSc1nccs1	71907464	HEOHCBKDRIMYRL-UHFFFAOYSA-N	274.411	3.150	10	40	CGCB	
COCCNCc1cc(C)n(-c2cccc(C)c2C)c1C	223666426	GXUVYYXIKVXJGV-UHFFFAOYSA-N	286.419	3.447	10	40	CGCB	
CC(=O)Nc1sc2c(c1C(=O)O)CCc1ccccc1-2	546342	QIZWGQLNBLLONN-UHFFFAOYSA-N	287.340	3.170	10	40	CGCB	
CC[C@H](NC(=O)OC(C)(C)C)c1ccccc1O	62152067	MSIBEWINXMLEMV-NSHDSACASA-N	251.326	3.368	10	40	CGCB	in-vitro
O=C1N=C(N2CCCC2)S/C1=C\c1cccc(Cl)c1	33285479	ZYEMLTQKVCSTPT-XFXZXTDPSA-N	292.791	3.406	10	40	CGCB	
O=C1c2ccccc2C(=O)c2c1ccc1c2CCCC1	5340389	AZESNEXPGASJRZ-UHFFFAOYSA-N	262.308	3.341	10	40	CGCB	
COc1ccc(OC)c(/N=N/c2c(C)nc(N)nc2C)c1	100404203	YDDRLBNYUUKEEP-VHEBQXMUSA-N	287.323	3.108	10	40	CGCB	
COc1ccc(O)c([C@@H](C)NCc2ccsc2)c1	63152125	ZKYRTVFHRWFTSY-SNVBAGLBSA-N	263.362	3.313	10	40	CGCB	
COC(=O)c1cc(C)n(-c2ccc(C)cc2C)c1C	223700924	IPRSIEHSVBFRKH-UHFFFAOYSA-N	257.333	3.498	10	40	CGCB	
Cc1cccc(/C=C2\SC(N3CCCC3)=NC2=O)c1	13547519	OWHXKZBCVVPBSY-RAXLEYEMSA-N	272.373	3.061	10	40	CGCB	
CC1(C)[C@H]2CC[C@@H](C2)[C@@H]1/C=C1\SC(=S)NC1=O	104232147	NHJQVIADTFRHAI-FHWSAXHRSA-N	267.419	3.091	10	40	CGCB	
C/C(=C/C(=O)N(C)[C@@H](C)c1ccccc1O)C1CC1	96485650	PDWCVWKZTMEACL-WEHUKYGOSA-N	259.349	3.268	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1ccc(CC(=O)OC(C)C)cc1	20134186	IOQXAGZGPPOHHW-UHFFFAOYSA-N	299.370	3.401	10	40	CGCB	
COC(=O)[C@H](C)N1c2ccc(OC)cc2C(C)=CC1(C)C	223825543	SERQCSYUECEFAI-LBPRGKRZSA-N	289.375	3.259	10	40	CGCB	
CCOc1cccc(CNc2ccc(OC)cc2)c1O	19964765	DESXHAFRHYUMCT-UHFFFAOYSA-N	273.332	3.412	10	40	CGCB	
COC(=O)c1sc2c(cnc3c(C)cc(F)cc32)c1O	64874767	DTMUMTWDQLKWBT-UHFFFAOYSA-N	291.303	3.389	10	40	CGCB	
C[C@H](NC(=O)CSc1nccs1)[C@@H]1C[C@H]2CC[C@H]1C2	106081313	XMCZATKYSPZLRN-BJDJZHNGSA-N	296.461	3.176	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccccc1	17039951	ZWJMMDQHGRHUCZ-FOWTUZBSSA-N	262.312	3.493	10	40	CGCB	
CCN(CC)c1ccc([C@H]2NC(=O)c3ccccc3N2)cc1	35057	HNXVXXIPESJDSF-QGZVFWFLSA-N	295.386	3.387	10	40	CGCB	
CC(=O)N1N=C(c2ccc(O)cc2)C[C@H]1c1ccccc1	481192	GRBOJIIJKVNESA-KRWDZBQOSA-N	280.327	3.090	10	40	CGCB	
CN[C@H](Cc1ccc(OC)cc1)c1ccc(N(C)C)cc1	5852489	CPZSQNYIRJOJJJ-GOSISDBHSA-N	284.403	3.264	10	40	CGCB	
CCCCCCC(=O)C(=O)c1ccc(O)c(C)c1O	1563298	YWJYBRHDOHHUNG-UHFFFAOYSA-N	264.321	3.128	10	40	CGCB	
CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1cccc(C)c1	13819930	WNFAZZZMOIMFAE-KRWDZBQOSA-N	294.354	3.398	10	40	CGCB	
COc1cc(N)c(N2CCCC[C@@H]2C)c(Cl)c1	45886268	DCPUPAGQZJOGRT-VIFPVBQESA-N	254.761	3.310	10	40	CGCB	
O=C1N=C(N2CCCCC2)S/C1=C/c1ccccc1	276451	MMGHNCMUHOPXJY-ACCUITESSA-N	272.373	3.143	10	40	CGCB	
Nc1ccc(OC(C(F)(F)F)C(F)(F)F)cc1	98211052	QMBHECJVURFNQD-UHFFFAOYSA-N	259.149	3.141	10	40	CGCB	
Nc1ccc(Cc2nc(-c3ccccc3F)no2)cc1	19771999	OHNKTKYQCTURGM-UHFFFAOYSA-N	269.279	3.049	10	40	CGCB	
CCOC(=O)[C@@H]1Nc2c(Cl)cccc2[C@@H]2C=CC[C@H]12	58850709	JOOWKHZWEWBOLV-NURSFMCSSA-N	277.751	3.357	10	40	CGCB	
Cc1ccc(NC(=S)NCc2ccccn2)c(C)c1	13838558	NXTQJWTZTTVCEO-UHFFFAOYSA-N	271.389	3.185	10	40	CGCB	
CN[C@@H](C)c1ccc(N2CCC[C@@H](C)C2)c(F)c1	20569959	ZEPUFPSXRHQYHK-NEPJUHHUSA-N	250.361	3.342	10	40	CGCB	
O=C(NCc1ccccc1O)c1cccc2ccccc12	1689462	VIGCYGYGZLIQKK-UHFFFAOYSA-N	277.323	3.475	10	40	CGCB	
COc1ccc(O)c(CNc2ccc(Cl)cn2)c1	83480197	FZMRQHVBSIAIFP-UHFFFAOYSA-N	264.712	3.061	10	40	CGCB	
Cc1cc2n(n1)[C@H](c1ccc(O)c(O)c1)Nc1ccccc1-2	817644	WWYSQOTZCWGEHL-QGZVFWFLSA-N	293.326	3.242	10	40	CGCB	
COc1ccc(C2=C/C(=C/c3ccncc3)C(=O)O2)cc1	4797630	NVAIVXXZERXJAN-UVTDQMKNSA-N	279.295	3.072	10	40	CGCB	
Cc1ccc(N/C=C2\SC(=S)N(C)C2=O)c(C)c1	107097055	QZCLCMKUALWOBK-XFFZJAGNSA-N	278.402	3.047	10	40	CGCB	
Cc1ccccc1/C=C1\SC(=S)N(C2CC2)C1=O	12991829	MHVWBBRZKHHBNW-WQLSENKSSA-N	275.398	3.359	10	40	CGCB	
Cc1cc(C)c2c(NCc3ccc(N(C)C)cc3)n[nH]c2n1	12117148	NYJIJHVUYXDVLT-UHFFFAOYSA-N	295.390	3.253	10	40	CGCB	
COc1ccc2c(c1)[C@@H](C)CC(C)(C)N2[C@@H](C)C(=O)O	223829228	VOVLPQNDCXDISP-QWRGUYRKSA-N	277.364	3.261	10	40	CGCB	
CN(Cc1ccccc1O)C(=O)CSc1ccccc1	95953040	LSZIWASYMKEUGA-UHFFFAOYSA-N	287.384	3.143	10	40	CGCB	
Cc1ccc(/C=C2/SC(N3CCCCC3)=NC2=O)cc1	63181	XCHNLICRAHQEIE-SDNWHVSQSA-N	286.400	3.451	10	40	CGCB	
O=C1c2cccc(Cl)c2C(=O)c2c1cccc2[N+](=O)[O-]	4429045	DPXBPDAJRIKYIA-UHFFFAOYSA-N	287.658	3.024	10	40	CGCB	
CCN1C(=O)/C(=C\Nc2ccccc2Cl)SC1=S	18195366	BHARMVMDFAQQHO-JXMROGBWSA-N	298.820	3.474	10	40	CGCB	
COc1cc(N(C)C)c(OC)cc1C=C1C=CC=C1	1730571	QTAGYSMBABXFNS-UHFFFAOYSA-N	257.333	3.279	10	40	CGCB	
CC[C@](O)(CN=[N+]=[N-])[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	72208074	QWYBGDWHCMYWTQ-RISCZKNCSA-N	298.387	3.085	10	40	CGCB	
Cc1ccc(/N=N/c2cc(C)c(N)cc2N)cc1N	5798916	ZLHICPDXGOXSMU-VHEBQXMUSA-N	255.325	3.465	10	40	CGCB	
CCN1C(=O)/C(=C/c2cccc(C)c2)SC1=S	2959527	KEZYBMHWZWKFKU-FLIBITNWSA-N	263.387	3.216	10	40	CGCB	
Cc1ccc(C)n1-c1ncccc1[C@@H]1CCCCN1	72216834	CVUZMDHVGKDLPZ-HNNXBMFYSA-N	255.365	3.304	10	40	CGCB	
CCNCc1cc(C)n(-c2ccc(OC)cc2)c1C	113704434	ACBAPMGWWPEBAI-UHFFFAOYSA-N	258.365	3.212	10	40	CGCB	
CCOc1nc(N)nc(C)c1/N=N\c1ccc(C)cc1	104237223	AOGFXNDNYNFVSL-HNENSFHCSA-N	271.324	3.490	10	40	CGCB	
O=C(/N=N\c1ccccc1)N[C@H](Cc1ccccc1)C(=O)O	104072923	CPPLHMUZFBBMNN-ORIGZDJFSA-N	297.314	3.176	10	40	CGCB	
Cc1ccc(O)c(CNc2ccccc2C(=O)O)c1	39617231	QRPFWTFAPOLYSY-UHFFFAOYSA-N	257.289	3.011	10	40	CGCB	
CCCCOc1ccccc1/C=C1\SC(=S)NC1=O	184745152	JLHNUHSBICSNCZ-XFXZXTDPSA-N	293.413	3.354	10	40	CGCB	
Cc1ccc(OCc2noc(Cc3ccc(N)cc3)n2)cc1	226104612	ISFGPMIDAAVDKZ-UHFFFAOYSA-N	295.342	3.130	10	40	CGCB	
Cc1cc(C(=O)NC2CC2)c(C)n1-c1ccccc1F	32906309	GIYTTYPKQIQRJW-UHFFFAOYSA-N	272.323	3.125	10	40	CGCB	
Nc1ccc(Oc2cccc(C(F)(F)F)c2)nc1	153026	IBYWYLYPBYMDDR-UHFFFAOYSA-N	254.211	3.475	10	40	CGCB	
C[C@H](N)c1ccc(N2CCN(c3ccccc3)CC2)cc1	19872209	HVGZELDDYHTPMQ-HNNXBMFYSA-N	281.403	3.033	10	40	CGCB	
[N-]=[N+]=C[C@@H]1[C@H](C=[N+]=[N-])CC2=C[C@@H](c3ccccc3)C=C[C@@H]21	4571203	GPHUTUPMYKRYIT-QSPRXWTASA-N	276.343	3.120	10	40	CGCB	
O=C1OC2(CCCCC2)OC(=O)C1=C/C=C/c1ccccc1	169395380	PXBMDNSDHGNEGW-JXMROGBWSA-N	298.338	3.387	10	40	CGCB	
CN[C@@H](Cc1ccc(OC)cc1)c1ccc(N(C)C)cc1	1667047	CPZSQNYIRJOJJJ-SFHVURJKSA-N	284.403	3.264	10	40	CGCB	
Oc1ccccc1[C@@H]1C=C(c2ccccc2)Nc2ncnn21	104810988	DXDXXICUCDYCTN-HNNXBMFYSA-N	290.326	3.040	10	40	CGCB	
Cc1cn(C(C)C)nc1NCc1ccc(N(C)C)cc1	256054117	UZJPREUDOPKBOY-UHFFFAOYSA-N	272.396	3.451	10	40	CGCB	
COC(=O)[C@@H](C)N1c2ccc(OC)cc2[C@H](C)CC1(C)C	260722456	OWBAXFOFFXQPDP-VXGBXAGGSA-N	291.391	3.349	10	40	CGCB	
COc1ccc(/N=N\c2sc(=N)[nH]c2C)c(OC)c1	16953665	GEEPBAGPAIGOPG-NXVVXOECSA-N	278.337	3.297	10	40	CGCB	
CCN1C(=O)/C(=C/C=C2/C=CC=CN2CC)SC1=S	100541784	AZXPCMOXODOIIV-QAHSQZNUSA-N	292.429	3.040	10	40	CGCB	
O=C(O)c1cccc(/N=N/c2ccc(O)c(C(=O)O)c2)c1	70462699	LHKQNEFCJXVRSK-FOCLMDBBSA-N	286.243	3.204	10	40	CGCB	
O=C(NCc1ccc(N2CCCC2)cc1)Nc1ccccn1	46983838	SGHBNQKPJBLRMD-UHFFFAOYSA-N	296.374	3.004	10	40	CGCB	
COc1ccc(-n2c(C)cc(/C=C\[N+](=O)[O-])c2C)cc1	6961788	SFVZZPBXMDZGDU-HJWRWDBZSA-N	272.304	3.350	10	40	CGCB	
CN(CCNC(=S)Nc1ccccc1)c1ccccc1	16704903	XMBBVCKZHBJAMZ-UHFFFAOYSA-N	285.416	3.109	10	40	CGCB	
COc1ccc(/N=N/c2c(N)nn3c(C)cc(C)nc23)cc1	3848953	NFXHQXWMBFJKLS-VHEBQXMUSA-N	296.334	3.352	10	40	CGCB	
Cc1cc(N(C)C)cc(C)c1/N=N\c1cc[n+]([O-])cc1	102864026	XCNLTPWPUBZVTB-MSUUIHNZSA-N	270.336	3.418	10	40	CGCB	
Oc1ccccc1CNC1CCN(Cc2ccccc2)CC1	58166884	PEZATUMKVOFZTR-UHFFFAOYSA-N	296.414	3.146	10	40	CGCB	
CCC(C)(C)C(=O)NCCCSc1nccs1	71907639	GAYNGBGBZHGLCX-UHFFFAOYSA-N	272.439	3.178	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1ccc(F)cc1Cl	223707260	MFWNDTCTVISTPF-UHFFFAOYSA-N	253.704	3.379	10	40	CGCB	
Cc1ccc(NC2=NC(=O)/C(=C\c3ccncc3)S2)cc1	7164975	QQFAVXVMLJOBNJ-GXDHUFHOSA-N	295.367	3.472	10	40	CGCB	
CN1C(=O)/C(=C\c2cn(C)c3ccccc23)SC1=S	1059602	IXNRXGJPOLZFBO-KPKJPENVSA-N	288.397	3.009	10	40	CGCB	
Nc1ccc(OC[C@H]2CCCN2Cc2ccccc2)cc1	575422862	JKOOLAQNNYPCPP-QGZVFWFLSA-N	282.387	3.312	10	40	CGCB	
CSc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1	15011499	TXOWXAWHEIEZLM-JXMROGBWSA-N	281.427	3.240	10	40	CGCB	
CCOc1ccccc1CNCc1cccc(OC)c1O	40477117	IKBLLPIWQXRDSH-UHFFFAOYSA-N	287.359	3.089	10	40	CGCB	
CN1C(=O)[C@@](N=[N+]=[N-])(c2ccccc2)C(=O)c2ccccc21	100931188	VDNFDANQQGAZLW-MRXNPFEDSA-N	292.298	3.052	10	40	CGCB	
CC(C)Oc1ccc(C(=O)Nc2ccc(N)cc2)cc1	19736666	WABWGDREBSCBGB-UHFFFAOYSA-N	270.332	3.308	10	40	CGCB	
Cc1ccc2c(c1)N(C)/C(=C/c1cccc[n+]1C)C=C2	188653	UOTFVBLMPWLVSE-UHFFFAOYSA-N	263.364	3.324	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1cccc(O)c1	103891004	VIAOWTSFXUAHCK-LFIBNONCSA-N	278.311	3.198	10	40	CGCB	
CC(C)C[C@H]1CN(Cc2ccccc2O)[C@H](C(C)C)CN1	72233630	CNMFUWYITBRDRU-IRXDYDNUSA-N	290.451	3.237	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1Sc1ccc(C)cn1	104882168	BRVLHXITHJSYEC-OAHLLOKOSA-N	297.383	3.273	10	40	CGCB	
CCOc1cccc(/C=C2/SC(=S)N(CC)C2=O)c1	209089732	SEFRLCBRQQFWPB-FMIVXFBMSA-N	293.413	3.306	10	40	CGCB	
O=C1OC(c2cccs2)=C/C1=C\c1ccc(O)cc1	409051202	AFOQGEPXOYSOEJ-DHZHZOJOSA-N	270.309	3.435	10	40	CGCB	
CN(C(=O)c1ccc(Cl)cc1)c1ccc(N)cc1	20374192	GAKYGEWSJFIGNZ-UHFFFAOYSA-N	260.724	3.199	10	40	CGCB	
Cc1ccc(C)n1-c1ccc(C(=O)Nc2nncs2)cc1	21215773	CWDUAMZSUBLOOD-UHFFFAOYSA-N	298.371	3.198	10	40	CGCB	
COc1cccc(/N=N\c2c(C)nc(N)nc2C)c1	16930805	KAXIFXYSFPTWBI-ZCXUNETKSA-N	257.297	3.100	10	40	CGCB	
CC(=O)N1CCC[C@H]1c1cccnc1-n1c(C)ccc1C	72216815	IAKPNBWXGQRMCR-INIZCTEOSA-N	283.375	3.173	10	40	CGCB	
CCN1c2cc(OC)c(CN)cc2C(C)=CC1(C)C	223796739	CIWZBBXAOZTBBF-UHFFFAOYSA-N	260.381	3.176	10	40	CGCB	
O=C1N=C(N2CCCC2)S/C1=C\C=C\c1ccccc1	13114173	KYEFDEKUDBDGJM-NHZNEZGNSA-N	284.384	3.309	10	40	CGCB	
C[C@H]1CO[C@@H]2c3ccc4c(c3C(=O)C(=O)[C@@H]21)CCCC4(C)C	26893891	IJSBKZLSTIFYIE-MWJQBAMBSA-N	298.382	3.390	10	40	CGCB	
O=[N+]([O-])c1ccc(/N=N/N(O)c2ccccc2)cc1	4342431	RWOAMDYUCPHWDX-BUHFOSPRSA-N	258.237	3.489	10	40	CGCB	
CCN(CC)c1ccc(/C=C/C(=O)O)cc1Br	216884700	UKONCECWKWUBDD-SOFGYWHQSA-N	298.180	3.393	10	40	CGCB	
CC(=O)N1N=C(C(C)(C)C)C[C@H]1c1ccc(N(C)C)cc1	32912336	JCJXRNFGKREWIR-HNNXBMFYSA-N	287.407	3.448	10	40	CGCB	
CCNCc1cc(C)n(-c2cccc(OC)c2)c1C	223674166	XFCHAQUFIHIVDN-UHFFFAOYSA-N	258.365	3.212	10	40	CGCB	
Cc1cccc(-c2noc(Cc3ccc(N)cc3)n2)c1	19771969	YINGJVCJSUVZCT-UHFFFAOYSA-N	265.316	3.218	10	40	CGCB	
CC(C)[C@@H]1Nc2ccc(C(=O)O)cc2[C@@H]2C=CC[C@H]12	100828253	IPGTXKITVRJXEC-XUJVJEKNSA-N	257.333	3.495	10	40	CGCB	
Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C)c2C)cc1	3077359	CEBKQSBZVANCOM-UHFFFAOYSA-N	291.372	3.118	10	40	CGCB	
CC(C)N1C(=O)/C(=C/c2ccc(F)cc2)SC1=S	1188508	GAXWXSMAKMUFCK-XFFZJAGNSA-N	281.377	3.435	10	40	CGCB	
Nc1c(C(=O)O)sc2nc(-c3cccs3)ccc12	5740881	YNNBEYCNFHGGEX-UHFFFAOYSA-N	276.342	3.305	10	40	CGCB	
Cc1ccc(N/C=C2/SC(=S)N(C)C2=O)c(C)c1	1442622	QZCLCMKUALWOBK-YRNVUSSQSA-N	278.402	3.047	10	40	CGCB	
Cc1c[n+]([O-])c(C)cc1/N=N\c1ccc(N(C)C)cc1	101161550	DARHBAXRKHMSAX-MSUUIHNZSA-N	270.336	3.418	10	40	CGCB	
O=C(O)c1cccc(/N=N/Nc2cccc(C(=O)O)c2)c1	5568859	GBJNLOZTQORSRX-UHFFFAOYSA-N	285.259	3.194	10	40	CGCB	
CC(C)c1ccccc1OCC(=O)Nc1ccc(N)cc1	19736265	DYSUXTJOSJDXPY-UHFFFAOYSA-N	284.359	3.410	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccccc1O	102570664	NUVAGBLHHPJXBX-RVDMUPIBSA-N	278.311	3.198	10	40	CGCB	
Cc1nn(CC(C)C)cc1NCc1ccccc1O	256053851	TWXLFQWMZHNIGB-UHFFFAOYSA-N	259.353	3.165	10	40	CGCB	
Oc1ccc2ccccc2c1CN1CC[C@H](N2CCCC2)C1	66081028	QEHSPMDLXPEJNM-INIZCTEOSA-N	296.414	3.216	10	40	CGCB	
COc1ccc(O)c(CN[C@H](C)Cc2ccccc2C)c1	37777305	XXNMCZXMMZABNT-CQSZACIVSA-N	285.387	3.430	10	40	CGCB	
Nc1ccc(N2CCN(c3cccc(Cl)c3)CC2)cc1	4649827	IBQKAPDMHHRMRH-UHFFFAOYSA-N	287.794	3.249	10	40	CGCB	
CCN(CC)c1ccc(-c2nc3cnccc3n2C)cc1	191201	LNHJFEXNYMWPIR-UHFFFAOYSA-N	280.375	3.482	10	40	CGCB	
Oc1cc2c(cc1[C@H](c1ccccc1)N1CCCC1)OCO2	20735175	OLZWDKUSKPKMMH-SFHVURJKSA-N	297.354	3.306	10	40	CGCB	
O=C(O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@H]21	127764	AXSHRZCSKZMLCK-YGOYTEALSA-N	299.248	3.124	10	40	CGCB	
CCOc1ccc(/C=C2\SC(=S)NC2=O)cc1Cl	14009084	JQVFPOFQAHHPOT-POHAHGRESA-N	299.804	3.228	10	40	CGCB	
CN1CCCc2cc(/C=C/c3cc[n+](C)cc3)ccc21	4932932	NVOLTHOEMYHPPD-UHFFFAOYSA-N	265.380	3.064	10	40	CGCB	
CN(C)c1ccc(Cc2ccc(N(C)C)cc2[N+](=O)[O-])cc1	1583101	DACQUFFCKLFGCP-UHFFFAOYSA-N	299.374	3.318	10	40	CGCB	
CCCN(CCCC(=O)O)c1ccc(OCC)cc1	224999112	XTJLPUOKLIWPGI-UHFFFAOYSA-N	265.353	3.167	10	40	CGCB	
COc1ccc(OC)c(/N=N/c2sc(=N)[nH]c2C)c1	16953696	CEFCAWQVVAPFJS-FOCLMDBBSA-N	278.337	3.297	10	40	CGCB	
Cc1cc(=O)oc2c(CN3CCCC[C@@H]3C)c(O)ccc12	140931	SHCNCWNJFICBJU-LBPRGKRZSA-N	287.359	3.181	10	40	CGCB	biogenic
Nc1ccc(Oc2cccc(Br)c2)nc1	20278501	JRAJIEWZNPVSQD-UHFFFAOYSA-N	265.110	3.219	10	40	CGCB	
O=C(O)c1ccccc1/N=N/c1ccccc1C(=O)O	62723773	OOGKXQSCDZDEFV-FOCLMDBBSA-N	270.244	3.498	10	40	CGCB	
Cc1nn(C)c(C)c1/N=N/c1ccc(C(=O)O)cc1	4186689	WRCITTWKECDCHC-CCEZHUSRSA-N	258.281	3.151	10	40	CGCB	
OCc1ccc(Cc2ccco2)n1Cc1ccc(F)cc1	226031736	VYBUXCSGSJASBG-UHFFFAOYSA-N	285.318	3.352	10	40	CGCB	
Nc1ccc(-n2nncc2-c2ccc(Cl)cc2)cc1	4866812	BEVULQKJBVOZRJ-UHFFFAOYSA-N	270.723	3.170	10	40	CGCB	
C[C@H]1CCCCN1C1=NC(=O)/C(=C\c2ccco2)S1	59474374	BSTCYDITBQHQJL-LZAIMSLLSA-N	276.361	3.124	10	40	CGCB	
CCN1C(=O)/C(=C\C=C2/C=CC=CN2CC)SC1=S	4567384	AZXPCMOXODOIIV-HZOWPXDZSA-N	292.429	3.040	10	40	CGCB	
CC[C@H](N[C@H](CO)Cc1ccccc1)c1ccccc1O	63218193	USERLRLQKMLPBQ-RDJZCZTQSA-N	285.387	3.037	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1cccc(O)c1	13893495	CQKRKYXHDDNWHB-HEWTWTGNSA-N	294.314	3.267	10	40	CGCB	
C[C@H](N)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1	15019954	XJVHABBENGKDKR-INIZCTEOSA-N	295.430	3.029	10	40	CGCB	
CN(C)c1ccc(C(=O)C(=O)c2ccc(Cl)cc2)cc1	5334189	JIDZPVZFPBCLSP-UHFFFAOYSA-N	287.746	3.472	10	40	CGCB	
O=C1N=C(N2CCCC2)S/C1=C/c1cccc(Cl)c1	67600	ZYEMLTQKVCSTPT-FMIVXFBMSA-N	292.791	3.406	10	40	CGCB	
OC1=NC(=S)S/C1=C/c1cc(O)c(O)c(Cl)c1	56681516	ZRFNUHPJGKFVBU-XVNBXDOJSA-N	287.749	3.080	10	40	CGCB	
CC1=C(C)C[C@H]2C(=O)c3c(O)cccc3C(=O)[C@H]2C1	104096832	LULGOSNRNOJJFD-NWDGAFQWSA-N	256.301	3.134	10	40	CGCB	
O=C1CSC(=S)N1c1ccc(C(F)(F)F)cc1	1563165	AJEXEUDSGYIZHZ-UHFFFAOYSA-N	277.292	3.070	10	40	CGCB	
Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N)cc1	19736126	BYIQRNYXMXZEBM-UHFFFAOYSA-N	290.750	3.248	10	40	CGCB	
CC(C)(C)c1cnc(SCc2ncc[nH]2)s1	95413942	HNUHLWHKCBMMNC-UHFFFAOYSA-N	253.396	3.456	10	40	CGCB	
Cc1ccc(-c2nnc(Cc3ccc(N)cc3)o2)cc1	19771862	DTWOFWFQCRWQBH-UHFFFAOYSA-N	265.316	3.218	10	40	CGCB	
CC1=NC(=O)[C@@H](/N=N/c2cccc(O)c2)N1c1ccccc1	8677456	CZUYVTIUFCKFLQ-MJWGMMHASA-N	294.314	3.267	10	40	CGCB	
CC[C@H](C)Oc1ccccc1/C=C1\SC(=S)NC1=O	409342661	DUAPXLXCZQVODP-RILYUOAZSA-N	293.413	3.353	10	40	CGCB	
Cc1cc(C)n2[nH]c(=O)c(/N=N/c3ccccc3F)c2n1	102598568	VZDNCPWOAHJIGG-ISLYRVAYSA-N	285.282	3.194	10	40	CGCB	
O=C1NC(=S)S/C1=C\c1ccc(Cl)cc1Cl	12339416	DUTNBAQMMZPIKM-BAQGIRSFSA-N	290.196	3.482	10	40	CGCB	
Cc1ccc(NC2=NC(=O)/C(=C\c3cccnc3)S2)cc1	5852000	ARJMAOLDRCWVPI-NTEUORMPSA-N	295.367	3.472	10	40	CGCB	
COc1cc(N)c(N2CCCCC2)c(Br)c1	45886252	SSBAURAGOYUVJG-UHFFFAOYSA-N	285.185	3.030	10	40	CGCB	
O=C1NC(=S)S/C1=C\c1cccc(C(F)(F)F)c1	12595848	QKPRDNYBJYTPLF-YVMONPNESA-N	289.303	3.194	10	40	CGCB	
O=Cc1cc(/N=N/c2ccc(C(=O)O)cc2)ccc1O	20405760	GGNYTUKTKFDKNE-FOCLMDBBSA-N	270.244	3.318	10	40	CGCB	
Cc1cc(N)cc2nc(-c3ccc(N(C)C)cc3)oc12	226268810	WZSWFPFIQBDYJB-UHFFFAOYSA-N	267.332	3.451	10	40	CGCB	
CCC1=NN2C(=N)/C(=C/c3cccc(C)c3)C(=O)N=C2S1	380234	SWBZUYWZWVNDCQ-HXEMGQCCSA-N	298.371	3.024	10	40	CGCB	
CC[C@H](Oc1ccccc1C)C(=O)Nc1ccc(N)cc1	19736374	RTWLLMKNUQJBBZ-HNNXBMFYSA-N	284.359	3.373	10	40	CGCB	
C[C@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N)cc1	19736445	NUWRRHVCAWKLTE-JTQLQIEISA-N	290.750	3.328	10	40	CGCB	
CCN(Cc1ccccc1)Cc1cccc(OC)c1O	23282233	AKNSWHCNNWMZCI-UHFFFAOYSA-N	271.360	3.423	10	40	CGCB	
O=C(O)c1cccc(N=Nc2cccc(C(=O)O)c2)c1	256769155	QBVIXYABUQQSRY-UHFFFAOYSA-N	270.244	3.498	10	40	CGCB	
Nc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)cc1	64098	ZMJZCOQYUBLDCT-UHFFFAOYSA-N	288.306	3.223	10	40	CGCB	
Cc1ccc(C(=O)NCc2ccccc2)cc1/N=N/N(C)C	17972028	KTMWOHRYHUGIKO-FMQUCBEESA-N	296.374	3.485	10	40	CGCB	
CC(C)[C@H]1Nc2ccc(C(=O)O)cc2[C@H]2C=CC[C@H]21	4132625	IPGTXKITVRJXEC-YWPYICTPSA-N	257.333	3.495	10	40	CGCB	
Oc1ccccc1[C@H]1C[C@@H](c2ccccc2)n2ncnc2N1	1283358	XMRUHOIZHIRPCA-CABCVRRESA-N	292.342	3.130	10	40	CGCB	
Cc1ccc(/N=N\c2c(O)ccc3[nH]nnc23)cc1	100368299	LYJIGLUCSHCFJC-PEZBUJJGSA-N	253.265	3.387	10	40	CGCB	
CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2CC(=O)OC	223828359	DMHWVZKNNATRAG-LBPRGKRZSA-N	291.391	3.351	10	40	CGCB	
CC(=O)N1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S	6692499	XDLAZBZMHZGGDB-POHAHGRESA-N	297.788	3.088	10	40	CGCB	
CN(C)c1ccc(-c2nc(-c3cnccn3)cs2)cc1	196875139	FFZKDUHZWNWFKV-UHFFFAOYSA-N	282.372	3.333	10	40	CGCB	
COc1ccccc1NCc1cccc(OC)c1O	19901896	UWSCMCLQLNPWKF-UHFFFAOYSA-N	259.305	3.022	10	40	CGCB	
CCN(C(=O)/C=C/c1c(C)nn(C)c1C)c1ccccc1	47219922	VCXBTSUBIMZSOM-VAWYXSNFSA-N	283.375	3.103	10	40	CGCB	
CC(=O)Nc1ccc(Cl)c2c1C(=O)c1ccccc1C2=O	4192722	JSSWWIKMVLCBEO-UHFFFAOYSA-N	299.713	3.074	10	40	CGCB	
CC1(C)[C@@H]2CC[C@@H](C2)[C@@H]1/C=C1/SC(=S)NC1=O	5742276	NHJQVIADTFRHAI-CUMONTTCSA-N	267.419	3.091	10	40	CGCB	
Cc1cc(N2C(=O)CSC2=S)ccc1Cl	1565560	HEUTWZDTCCHZCT-UHFFFAOYSA-N	257.767	3.013	10	40	CGCB	
CCOC(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O	4792029	JKJJPMXYDHJAIS-UHFFFAOYSA-N	295.294	3.030	10	40	CGCB	
CON(C)Cc1c(O)ccc2cc(Br)ccc12	26554721	WDOUOIHVFURFGL-UHFFFAOYSA-N	296.164	3.301	10	40	CGCB	
CC(C)(C)C1CCC(=C2SC(=S)N(CO)C2=O)CC1	40541598	MNNUOZFMRDMULE-UHFFFAOYSA-N	299.461	3.287	10	40	CGCB	
Oc1ccccc1[C@@H]1C[C@@H](c2ccccc2)n2ncnc2N1	1283356	XMRUHOIZHIRPCA-GJZGRUSLSA-N	292.342	3.130	10	40	CGCB	
Cc1cc(N(C)C)ccc1/N=N\c1cc[n+]([O-])c(C)c1	104149119	QRPVNOXJUOXQDB-MSUUIHNZSA-N	270.336	3.418	10	40	CGCB	
COc1ccccc1/N=N/c1cc(CO)c(O)c(OC)c1	70461999	PNZOWSWHLGWYSD-WUKNDPDISA-N	288.303	3.317	10	40	CGCB	
Nc1ccc(Cc2nc(-c3cccc(F)c3)no2)cc1	19772001	FOXAEOFJRNCTAY-UHFFFAOYSA-N	269.279	3.049	10	40	CGCB	
c1ccc2c(c1)OCC[C@@H]2NCc1ccc2c(c1)CCO2	37363399	HIXRAHRGASBILJ-INIZCTEOSA-N	281.355	3.235	10	40	CGCB	
CCOc1ccccc1-n1c(C)cc(C(=O)OC)c1C	223710564	PCNPMIDNWGAZNJ-UHFFFAOYSA-N	273.332	3.279	10	40	CGCB	
Cc1ccc(N2C[C@@H](CN=[N+]=[N-])CC2=O)c(Cl)c1	1889049255	HYPMMJVMQAFDCN-SECBINFHSA-N	264.716	3.312	10	40	CGCB	
Cc1csc(/N=N/c2ccc(N(C)C)cc2)[n+]1[O-]	100367764	WZSSFAANMFERST-BUHFOSPRSA-N	262.338	3.171	10	40	CGCB	
CC(C)N1C(=O)/C(=C/c2cccc(O)c2)SC1=S	2312802	IPDQEXWFJWFCJW-XFFZJAGNSA-N	279.386	3.002	10	40	CGCB	
Oc1ccc(Cl)cc1CNCc1ccccc1F	19950215	AVQUINGKGBIWRF-UHFFFAOYSA-N	265.715	3.475	10	40	CGCB	
CCOc1ccccc1/C=C1/SC(=S)N(CC)C1=O	17288247	BJZMBUMMHMLQIM-FMIVXFBMSA-N	293.413	3.306	10	40	CGCB	
Nc1ccc(OCCOc2cccc(Cl)c2)cc1	8703251	FOKOBNNUOYLODL-UHFFFAOYSA-N	263.724	3.380	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(N)cc1	100498718	KCOBQGBIGCVBCR-MJWGMMHASA-N	293.330	3.144	10	40	CGCB	
Oc1ccccc1CNc1cnn(C2CCCC2)c1	256052668	OGAMCBRPFIJTPA-UHFFFAOYSA-N	257.337	3.316	10	40	CGCB	
Cc1ccc(Cl)c2c1N[C@@H](C(=O)O)[C@H]1CC=C[C@@H]21	58850859	UVHKXWWWOZRAIC-VYUIOLGVSA-N	263.724	3.187	10	40	CGCB	
Cc1cccc(NC2=NC(=O)/C(=C/c3ccncc3)S2)c1	211554464	XQACUQZPBATDIH-UVTDQMKNSA-N	295.367	3.472	10	40	CGCB	
CN1C(=O)/C(=C/c2ccc3ncccc3c2)SC1=S	54360770	IIGDNSSQNAENIS-WQLSENKSSA-N	286.381	3.066	10	40	CGCB	
COc1ccccc1/N=N/c1ccc(NC(=O)CO)cc1C	6584778	KOJZXPKFMLVHBQ-VHEBQXMUSA-N	299.330	3.350	10	40	CGCB	
C[C@@H]1C[C@H]2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1	5141622	ADPVUBKUMMKOKD-WPGHFRTFSA-N	254.377	3.158	10	40	CGCB	
Oc1ccc(Br)cc1CNc1cccnc1	4245027	TVIVQNDCKFYLHQ-UHFFFAOYSA-N	279.137	3.162	10	40	CGCB	
COc1cccc(CNCc2cc(Cl)ccc2O)c1	37680187	UNZMWWFWIJNMLB-UHFFFAOYSA-N	277.751	3.344	10	40	CGCB	
CNCC/C=C1\c2ccccc2C[C@H](O)c2ccccc21	2170227	VAGXZGJKNUNLHK-SKTWIKFTSA-N	279.383	3.317	10	40	CGCB	endogenous,world
CCN(Cc1ccc(N(C)C)cc1)C[C@H]1CCO[C@H](C)C1	95466182	HLXLETNLSSFQGV-WBVHZDCISA-N	290.451	3.390	10	40	CGCB	
Cc1cc(C)nc(/N=N/c2ccc([N+](=O)[O-])cc2)n1	4587440	VJLQTHNCRLMAKL-FOCLMDBBSA-N	257.253	3.417	10	40	CGCB	
Cc1ccc(C)n1-c1ccc(C2=NCCCC2)cn1	72216773	BIIBYDPZFDXJDH-UHFFFAOYSA-N	253.349	3.462	10	40	CGCB	
COc1ccc2[nH]cc(/C=C/c3cccc(C)[n+]3C)c2c1	9137248	XYVGJRRIYDPJLH-UHFFFAOYSA-O	279.363	3.480	10	40	CGCB	
O=C1c2ccccc2C(=O)c2c1cn1c2Cc2ccccc2C1	1738	BFRVNBMAWXNICS-UHFFFAOYSA-N	299.329	3.216	10	40	CGCB	in-man
CCN1C(=O)/C(=C/c2cc(C)n(CC)c2C)SC1=S	34895453	QUHXMIJKQRMTOY-WQLSENKSSA-N	294.445	3.346	10	40	CGCB	
C[C@H]1CO[C@H]2c3ccc4c(c3C(=O)C(=O)[C@@H]12)CCCC4(C)C	26893894	IJSBKZLSTIFYIE-LWGAZXOISA-N	298.382	3.390	10	40	CGCB	
Cc1ccc(C=C2C(=O)OC3(CCCCC3)OC2=O)cc1	241978	IRYPALHNMAQYPY-UHFFFAOYSA-N	286.327	3.139	10	40	CGCB	
COc1ccc(C(=O)C(=O)c2ccccc2Cl)cc1	1702425	XQQVCLAFSXCQJR-UHFFFAOYSA-N	274.703	3.414	10	40	CGCB	
Cc1ccc2nc(CCc3ccc(N)cc3)[nH]c2c1	33446143	KWTFEALFRDBRNW-UHFFFAOYSA-N	251.333	3.239	10	40	CGCB	
C[C@H]1CO[C@H]2c3ccc4c(c3C(=O)C(=O)[C@H]12)CCCC4(C)C	26893888	IJSBKZLSTIFYIE-KCJDHBRGSA-N	298.382	3.390	10	40	CGCB	
COc1cccc(NCc2cccc(OC)c2O)c1	19964069	YIQQHRAOVOEFTM-UHFFFAOYSA-N	259.305	3.022	10	40	CGCB	
Cc1ccc(C2=NN[C@@H](c3ccc(O)cc3O)S2)cc1	303031	KOJLDQYHDQYCMV-OAHLLOKOSA-N	286.356	3.103	10	40	CGCB	
Cc1ccc(C(=O)CN2C=CC(=C(O)N=N)C=C2)cc1	334160835	NIQGDPGNTXYRFU-UHFFFAOYSA-N	269.304	3.321	10	40	CGCB	
Cc1cc(/C=C2/C(=O)N(C)c3ccccc32)c(C)[nH]1	574970	OYQMMWGBQIWEQH-NTEUORMPSA-N	252.317	3.149	10	40	CGCB	
OCC[n+]1c(-c2ccccc2)csc1Nc1ccccc1	357806	QDKCYPHNQUMLHV-UHFFFAOYSA-O	297.403	3.439	10	40	CGCB	
CC(=C/c1ccccc1)/C=C1/SC(=S)NC1=O	1835630	YUDRVKDFMJRZMZ-BYSFRFKNSA-N	261.371	3.122	10	40	CGCB	
Cc1cc(/C=C2/C(=O)N(C)c3ccccc32)c(C)n1C	586191	VLVYWHJEJQVQJE-XNTDXEJSSA-N	266.344	3.159	10	40	CGCB	
COc1ccc([C@H]2NN=C(c3ccccc3)S2)c(O)c1	409090333	MJHQUWIBWFELIA-HNNXBMFYSA-N	286.356	3.098	10	40	CGCB	
Cc1ccc(C2=NN[C@@H](c3ccccc3O)C2)cc1	385933	ONWHJERAXPTWRO-OAHLLOKOSA-N	252.317	3.139	10	40	CGCB	
CN(C)c1ccc(CNC(=O)CCc2ccsc2)cc1	15135108	IKCZPRKLCAZKNV-UHFFFAOYSA-N	288.416	3.063	10	40	CGCB	
O=C(O)[C@@H]1Nc2ccc3ccccc3c2[C@H]2C=CC[C@H]21	1515172	GLXGRTQDOFCAAZ-WOSRLPQWSA-N	265.312	3.378	10	40	CGCB	
C[C@H](Nc1c2ccccc2nc2ccccc12)C(=O)O	5576813	RCZYELJPFQVDCP-JTQLQIEISA-N	266.300	3.273	10	40	CGCB	
CCOc1ccc(C(=O)C(=O)c2ccccc2)cc1	2275778	GSZHQYQTORJKMQ-UHFFFAOYSA-N	254.285	3.151	10	40	CGCB	
O=C1c2ccccc2C(=O)c2cc(-n3cccc3)ccc21	226245047	YWHAYWKMDBPPTF-UHFFFAOYSA-N	273.291	3.253	10	40	CGCB	
CCN1c2cc(OC)c(CN)cc2[C@@H](C)CC1(C)C	223781566	WYXPHDPQXFNHKT-NSHDSACASA-N	262.397	3.266	10	40	CGCB	
CCCCCCC(=O)C1C(=O)c2ccccc2C1=O	100292637	MNURELCEEBUFTM-UHFFFAOYSA-N	258.317	3.221	10	40	CGCB	
Cc1cc(C)n2[nH]c(=O)c(/N=N/c3ccccc3)c2n1	18054886	PTFOPVVIQROFDJ-WUKNDPDISA-N	267.292	3.055	10	40	CGCB	
C[C@@H](NCc1ccccc1O)c1ccc(-n2ccnc2)cc1	69568344	JWIGTCDVRBZCEX-CQSZACIVSA-N	293.370	3.429	10	40	CGCB	
CC(=O)N1N=C(C(C)(C)C)C[C@@H]1c1ccc(N(C)C)cc1	32912337	JCJXRNFGKREWIR-OAHLLOKOSA-N	287.407	3.448	10	40	CGCB	
COc1ccc(/N=N/c2sc(=N)[nH]c2C)c(OC)c1	104128593	GEEPBAGPAIGOPG-FOCLMDBBSA-N	278.337	3.297	10	40	CGCB	
O=C(O)[C@@H]1Nc2c(F)cc(Cl)cc2[C@@H]2C=CC[C@H]12	35534008	YVQNSJGKZSADBP-RGNHYFCHSA-N	267.687	3.018	10	40	CGCB	
CCC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1	11692697	LZEBJNIMDZZUBA-INIZCTEOSA-N	294.354	3.480	10	40	CGCB	
CN(C)c1ccc(CNC(=O)C(C)(C)c2ccccc2)cc1	29932096	IAXGQZGTECWVIQ-UHFFFAOYSA-N	296.414	3.347	10	40	CGCB	
C[C@@H]1CCc2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1	22060914	GEHDQJGXSHLDCP-SNVBAGLBSA-N	292.334	3.292	10	40	CGCB	in-vitro
Cc1ccc(C2=NN[C@H](c3ccc(O)cc3O)S2)cc1	303036	KOJLDQYHDQYCMV-HNNXBMFYSA-N	286.356	3.103	10	40	CGCB	
Cc1cc(/C=C/[N+](=O)[O-])c(C)n1-c1ccc(F)cc1	59137088	RYTANOHNFMPUCE-BQYQJAHWSA-N	260.268	3.481	10	40	CGCB	
Cc1ccc(C)n1-c1ccc([C@H]2CCCN2C)cn1	72216748	QRODJCQWDGYTRE-OAHLLOKOSA-N	255.365	3.256	10	40	CGCB	
CCCN1C(=O)/C(=C\c2ccc(OC)cc2)SC1=S	5863305	VPENWLYRNLZGIL-FMIVXFBMSA-N	293.413	3.306	10	40	CGCB	
CN(C)c1ccc(/C=C/[C@@H](O)c2ccccc2)cc1	1666873	UTEGROOMJASZAW-JIIJFUIFSA-N	253.345	3.499	10	40	CGCB	
Cc1ccc(CNCc2ccc(N(C)C)c([N+](=O)[O-])c2)cc1	6787577	HFSZLALWNWTARV-UHFFFAOYSA-N	299.374	3.259	10	40	CGCB	
O=C1NC(=S)/C(=C/c2cccc(Cl)c2)S1	5214217	IUQNHRUKWWKTAM-YVMONPNESA-N	255.751	3.465	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1cc([N+](=O)[O-])ccc1Cl	8733466	UUXQSURJWWRUCU-UHFFFAOYSA-N	278.695	3.468	10	40	CGCB	
COc1cccc(CNc2ccc(N(C)C)cc2)c1O	57611233	NMQNZFRKIZICFM-UHFFFAOYSA-N	272.348	3.079	10	40	CGCB	
CN(C)c1ccc(/C=C/C(=O)N2CCCCCC2)cc1	5333915	IGRWGNKKUCUDDG-FMIVXFBMSA-N	272.392	3.168	10	40	CGCB	
O=C(/C=C/c1ccco1)NCc1ccc(N2CCCC2)cc1	28336847	ACYOTNOXPRWFPA-MDZDMXLPSA-N	296.370	3.209	10	40	CGCB	
C[C@H](Cc1ccc(N)cc1)N1CCN(c2ccccc2)CC1	71426003	LMAUUNGQSPGULB-MRXNPFEDSA-N	295.430	3.022	10	40	CGCB	
N=c1[nH]n2cc3c(nc2c1/N=N\c1ccccc1)CCCC3	104229618	FEXYONFCBCUPRX-VXPUYCOJSA-N	292.346	3.436	10	40	CGCB	
Cc1ccc(/C=C2/SC(=S)N(C(C)C)C2=O)o1	3210459	PZGOFRDAKQFBPP-UXBLZVDNSA-N	267.375	3.198	10	40	CGCB	
CCC[C@@H](C)c1cc(CN(C)C)c(O)c(CN(C)C)c1	8729832	AXCAGFCIWIIIHF-CYBMUJFWSA-N	278.440	3.419	10	40	CGCB	
CCCCOc1ccc(N=Nc2ccc(N)nc2N)cn1	253977919	WAWDOEHEAULMGC-UHFFFAOYSA-N	286.339	3.235	10	40	CGCB	
CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S	972966	RHZMETNSHFNDKQ-GHXNOFRVSA-N	288.397	3.389	10	40	CGCB	
Cc1cccc2c1N(C)/C(=C/c1cccc[n+]1C)C=C2	188666	SWONIMYAMDVFIZ-UHFFFAOYSA-N	263.364	3.324	10	40	CGCB	
Cn1cccc1/C=C1\SC(=S)N(C2CCCC2)C1=O	13787889	ZZUUNFQKOHWXHT-XFXZXTDPSA-N	292.429	3.169	10	40	CGCB	
CCC1=NN2C(=N)/C(=C/c3ccc(C)cc3)C(=O)N=C2S1	519929	QEPSDOFZTPAUBN-HXEMGQCCSA-N	298.371	3.024	10	40	CGCB	
CN1C(=O)/C(=C/c2ccc3cccnc3c2)SC1=S	57434727	CQYXBXRTDNXWQB-WQLSENKSSA-N	286.381	3.066	10	40	CGCB	
Oc1cc2c(cc1CN1CCO[C@H]3CCCC[C@@H]31)CCC2	77444658	HJWJJICWKSIEKO-WMZOPIPTSA-N	287.403	3.024	10	40	CGCB	
CCc1ccc(CNCc2cccc(OC)c2O)cc1	40477115	FJGVPUYNASJSSD-UHFFFAOYSA-N	271.360	3.253	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1ccc(Br)cc1	8701605	LYXBFIZDSQZTHQ-UHFFFAOYSA-N	280.165	3.349	10	40	CGCB	
Nc1ccc(CN2C(=O)Cc3ccc(Cl)cc32)cc1	19812397	XKOCNKBFZSKJIC-UHFFFAOYSA-N	272.735	3.012	10	40	CGCB	in-vitro
COc1cccc(/C=C2\SC(=S)N(C(C)C)C2=O)c1	4815964	JYBJYJKHRTZHFQ-WQLSENKSSA-N	293.413	3.305	10	40	CGCB	
C[C@@H]1CCCN(C2=NC(=O)/C(=C/c3ccccc3)S2)C1	547795	AMQKICRZIHNLHW-XTCQQWIJSA-N	286.400	3.389	10	40	CGCB	
COc1ccc(Cl)cc1C(=O)Nc1ccc(N)cc1	19398249	OZZMKYXYRYLGIT-UHFFFAOYSA-N	276.723	3.183	10	40	CGCB	
COC(=O)c1cc(C)n(-c2ccc(C)c(C)c2)c1C	223701419	WCITTZOVUJXFPN-UHFFFAOYSA-N	257.333	3.498	10	40	CGCB	
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/n1ccnc1C	33735018	YWXQFUVBRKSHPG-MHWRWJLKSA-N	294.358	3.072	10	40	CGCB	
O=C(O)[C@@H]1Nc2c(ccc3ccccc23)[C@@H]2C=CC[C@H]12	58850984	AICOSTSZERAMDV-DVOMOZLQSA-N	265.312	3.378	10	40	CGCB	
COc1ccc(OC)c(/N=N\c2sc(=N)[nH]c2C)c1	104128627	CEFCAWQVVAPFJS-NXVVXOECSA-N	278.337	3.297	10	40	CGCB	
CCOc1cccc(CNc2cccc(OC)c2)c1O	19964066	BRTLWAKULHESNA-UHFFFAOYSA-N	273.332	3.412	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1C(=S)c1ccccc1	100921781	DJCKXFCIGOSLNV-HNNXBMFYSA-N	294.379	3.444	10	40	CGCB	
CS/C(=C/c1ccc2ccccc2[n+]1C)N1CCCC1	1576514	LOLMLYWTLJPHLF-UHFFFAOYSA-N	285.436	3.422	10	40	CGCB	
Cn1c(-c2ccccc2)cnc1SCC(=O)c1ccc[nH]1	12530133	LGQUTYJTKQCTKA-UHFFFAOYSA-N	297.383	3.390	10	40	CGCB	
CCN1c2cc(OC)c(CNC)cc2C(C)=CC1(C)C	223798774	OJOPSQQRAFQULX-UHFFFAOYSA-N	274.408	3.436	10	40	CGCB	
Cc1ccc(SC(=O)Cc2ccc(N)cc2)cc1	225396184	BRUTUWRZUWALLA-UHFFFAOYSA-N	257.358	3.439	10	40	CGCB	
COC(=O)c1sc2nc3cc(C)c(C)cc3cc2c1N	35315036	JNZDAYYPCYCPCF-UHFFFAOYSA-N	286.356	3.435	10	40	CGCB	
CC1(C)CC(=O)c2cc(CC(=O)O)n(-c3ccccc3)c2C1	72221216	UCTMRJYWSFIZJC-UHFFFAOYSA-N	297.354	3.260	10	40	CGCB	
Cc1ccc(C2=NN[C@H](c3ccccc3O)C2)cc1	385934	ONWHJERAXPTWRO-HNNXBMFYSA-N	252.317	3.139	10	40	CGCB	
CCOc1cc(OCC)c2c(c1)C(=O)c1ccccc1C2=O	4429004	QQCRGOPFAVSJOT-UHFFFAOYSA-N	296.322	3.259	10	40	CGCB	
Cc1cc2c(n1-c1cccc([N+](=O)[O-])c1)C[C@@H](C)CC2=O	2512789	HVPSDZKIXZBWLP-SNVBAGLBSA-N	284.315	3.459	10	40	CGCB	
Cc1ccc([C@@H](c2ccccc2O)N2CCOCC2)cc1	12998200	XASGNSFJUKUUJB-SFHVURJKSA-N	283.371	3.122	10	40	CGCB	
COc1cc(/N=N/c2ccccc2)cc(CO)c1O	70461660	JDONRBRQIUKZPF-FOCLMDBBSA-N	258.277	3.309	10	40	CGCB	
Nc1ccc(CC(=O)Oc2ccc(Cl)cc2)cc1	221909785	CMMZDWZJNDJCNJ-UHFFFAOYSA-N	261.708	3.070	10	40	CGCB	
Nc1ccc(CC(=O)Nc2cccc(C(F)(F)F)c2)cc1	19270830	WFPMYBHEDWWRLP-UHFFFAOYSA-N	294.276	3.469	10	40	CGCB	
Cc1cc(/C=C2/SC(=N)NC2=O)c(C)n1-c1ccccc1	4456037	JZQOEGKHCXONAV-NTEUORMPSA-N	297.383	3.233	10	40	CGCB	
O=S(=O)(O)c1ccc(/N=N/c2ccc(O)cc2F)cc1	102455615	OPJPWEZOXWQOBK-CCEZHUSRSA-N	296.279	3.193	10	40	CGCB	
CC(C)(C)N1C(=O)/C(=C\c2ccccc2O)SC1=S	35038755	IPEPCQWAIGXZAK-DHZHZOJOSA-N	293.413	3.392	10	40	CGCB	
O=C1NN=C(c2ccccc2)/C1=C/Nc1ccc(Cl)cc1	100401396	HVTQTXQGEAERHD-UVTDQMKNSA-N	297.745	3.170	10	40	CGCB	
CC(C)(C)c1cc(O)c(O)c(CN2C[C@H]3CC[C@H]2C3)c1	106570998	FHPVUSYYRPGJIX-FZMZJTMJSA-N	275.392	3.380	10	40	CGCB	
CCN(CC)C1=NC(=O)/C(=C\c2ccc(F)cc2)S1	12858699	ORKXTGFWYBKNJW-FMIVXFBMSA-N	278.352	3.138	10	40	CGCB	
COc1ccc(C)cc1CCNCc1ccc(N(C)C)cc1	7736228	SGHXSFIAUSZQRA-UHFFFAOYSA-N	298.430	3.402	10	40	CGCB	
CCN1C(=O)/C(=C/c2sccc2C)SC1=S	1446636	FQDRZTVADXQBFJ-TWGQIWQCSA-N	269.416	3.278	10	40	CGCB	
Cc1ccc([C@H]2COc3cc(O)c(O)cc3C2)cc1	2772	OKUSEYCLSBRHFB-CYBMUJFWSA-N	256.301	3.125	10	40	CGCB	
Cn1c(-c2ccccc2)cnc1NCc1ccccc1O	4678346	ZHYXSDOSTXIBLD-UHFFFAOYSA-N	279.343	3.405	10	40	CGCB	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C\c1cccnc1	4476980	SUWHPJHOOSRVPF-YBEGLDIGSA-N	277.327	3.196	10	40	CGCB	
Cc1cc(N2CC2)c2c3c(onc13)-c1ccccc1C2=O	2288025	OJEWATLFLUHWOV-UHFFFAOYSA-N	276.295	3.168	10	40	CGCB	
CC[C@@H](C)N1C(=O)/C(=C\c2ccco2)SC1=S	6003119	ZMUQTEOKKAKIIA-RYGSOJJJSA-N	267.375	3.279	10	40	CGCB	
COc1ccc(/N=N/c2ccccc2)cc1S(=O)(=O)O	96180967	ADJRQAGHVIMGMB-CCEZHUSRSA-N	292.316	3.357	10	40	CGCB	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/c1cccnc1	4551297	SUWHPJHOOSRVPF-MHWRWJLKSA-N	277.327	3.196	10	40	CGCB	
COc1cc(N)c(N2CCCC[C@H]2C)c(Br)c1	45886256	QOPYPTMWECSUIQ-SECBINFHSA-N	299.212	3.419	10	40	CGCB	
COC(=O)c1sc2nc3c(cc2c1N)CCCCCC3	495687	WTLSEDWPDKSBTE-UHFFFAOYSA-N	290.388	3.324	10	40	CGCB	
COC(=O)[C@H](C)N1c2ccc(OC)cc2[C@H](C)CC1(C)C	260722451	OWBAXFOFFXQPDP-NEPJUHHUSA-N	291.391	3.349	10	40	CGCB	
Cc1ccc([C@@H]2CC(c3cc(F)ccc3O)=NN2)cc1	552846	AECRITSRDVIBIN-AWEZNQCLSA-N	270.307	3.278	10	40	CGCB	
O=C(CSc1ccc(Cl)cn1)c1ccc(O)c(O)c1	70211496	SLVOXLVKAGVWKP-UHFFFAOYSA-N	295.747	3.121	10	40	CGCB	
O=C1c2ccccc2C(=O)C1c1ccc(OC(F)F)cc1	101023616	YUSMGJLTPBUWPQ-UHFFFAOYSA-N	288.249	3.451	10	40	CGCB	
CCc1ccc(O[C@@H](C)C(=O)Nc2ccc(N)cc2)cc1	19736669	MOEIZPBCIYZLCZ-LBPRGKRZSA-N	284.359	3.237	10	40	CGCB	
Cc1cc(Nc2ccc(N)cc2)nc(N2CCCCC2)n1	206579440	GPNAPCROVQHIKF-UHFFFAOYSA-N	283.379	3.101	10	40	CGCB	
C[C@@H](NC(=O)CSc1nccs1)[C@@H]1C[C@H]2CC[C@H]1C2	106081309	XMCZATKYSPZLRN-RHYQMDGZSA-N	296.461	3.176	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1ccc(Br)cc1F	561098	WRUHQKZIWFTBCP-UHFFFAOYSA-N	298.155	3.488	10	40	CGCB	
Cc1ccc(NC(=S)NCCN(C)c2ccccc2)cc1	16704911	SOCIHJIBKXIIFK-UHFFFAOYSA-N	299.443	3.418	10	40	CGCB	
CCOc1ccccc1-n1c(C)cc(C(=O)O)c1C	19803700	GOCLBGXDMDQEPK-UHFFFAOYSA-N	259.305	3.191	10	40	CGCB	
CCc1cc2c(oc(=O)c3ccccc32)c(CN(C)C)c1O	137932	HDGSIJSVVRCQIA-UHFFFAOYSA-N	297.354	3.276	10	40	CGCB	
O=C(O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@H]2C=CC[C@@H]21	4342544	AXSHRZCSKZMLCK-HOTUBEGUSA-N	299.248	3.124	10	40	CGCB	
O=C1NC(=S)S/C1=C\c1cc(Cl)ccc1Cl	16989741	SPBHHJDGGMEUGS-YWEYNIOJSA-N	290.196	3.482	10	40	CGCB	
CC1=C(C)C[C@@H]2C(=O)c3c(O)cccc3C(=O)[C@H]2C1	104096836	LULGOSNRNOJJFD-RYUDHWBXSA-N	256.301	3.134	10	40	CGCB	
O=C1OC(c2ccccc2)=C/C1=C\c1ccc2c(c1)OCO2	6060918	AGWKHAXCEIKXFP-RIYZIHGNSA-N	292.290	3.397	10	40	CGCB	
O=S(=O)(O)c1ccc(/N=N\c2ccccc2)cc1	100135634	AJMNDPOSKIBVGX-YPKPFQOOSA-N	262.290	3.349	10	40	CGCB	in-vitro
COC(=O)C1=C(C)N(C)C(=O)/C1=C\c1ccc(C(C)C)cc1	408893176	KZRXVBMAIJEFFA-GDNBJRDFSA-N	299.370	3.112	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(C)n(C)c1C	13111259	BOUAFVMSMXSUPJ-BOPFTXTBSA-N	293.370	3.448	10	40	CGCB	
COc1cccc(/C=C2\C=C(c3ccccc3)OC2=O)c1O	409055317	YMTDPJRXCRZVPU-GXDHUFHOSA-N	294.306	3.382	10	40	CGCB	
Oc1ccc(Cl)cc1CNc1ccc2c(c1)OCO2	19966307	WIUBPXGBDUDNKD-UHFFFAOYSA-N	277.707	3.386	10	40	CGCB	
C[C@H]1C[C@H]2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1	1575222	ADPVUBKUMMKOKD-PJODQICGSA-N	254.377	3.158	10	40	CGCB	
C/N=N\C(=O)c1cccc2c1-c1ccccc1C2=O	104093392	IKZYLQNXJWCBDG-MSUUIHNZSA-N	250.257	3.120	10	40	CGCB	
CCOC(=O)c1sc2nc(-c3ccco3)ccc2c1N	521444	PNXLSAKDQKGYAD-UHFFFAOYSA-N	288.328	3.315	10	40	CGCB	
O=C1c2ccc(Cl)cc2C(=O)c2c1cccc2[N+](=O)[O-]	4783230	VJHGOYHCKIQMQB-UHFFFAOYSA-N	287.658	3.024	10	40	CGCB	
Cn1cc(/C=C2\SC(=O)NC2=S)c2ccccc21	12378586	MHNWGCUMEYITOR-WDZFZDKYSA-N	274.370	3.303	10	40	CGCB	
[N-]=[N+]=NC[C@H]1Cc2cc(Br)ccc2O1	85539005	XFESZAIQEUJXHD-MRVPVSSYSA-N	254.087	3.063	10	40	CGCB	
Cc1ccc(-c2ccc(C(=S)N3CCOCC3)o2)cc1	9303842	CGUBVSSSBFZTEJ-UHFFFAOYSA-N	287.384	3.263	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1ccc(Cl)c([N+](=O)[O-])c1	8701727	UMPRRXUPWWEKKQ-UHFFFAOYSA-N	278.695	3.468	10	40	CGCB	
O=C1/C(=C/c2cccc(F)c2)SC(=S)N1C1CC1	16939509	KRNYRKCIDOYZBI-XFFZJAGNSA-N	279.361	3.189	10	40	CGCB	
C[n+]1ccc(/C=C/c2ccc(N3CCCC3)cc2)cc1	4932884	VAPIFEJWDAQZSY-UHFFFAOYSA-N	265.380	3.282	10	40	CGCB	
Oc1ccc(F)cc1C1=NN[C@@H](c2cccs2)C1	4996021	HHSPIRCQQSDQRU-LLVKDONJSA-N	262.309	3.032	10	40	CGCB	
CN(Cc1ccccc1O)C(=O)C1(c2ccc(F)cc2)CC1	53915919	SJUGOKITFVDASS-UHFFFAOYSA-N	299.345	3.222	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccoc1	111504775	TXFDVGVZPFOOAN-ZROIWOOFSA-N	252.273	3.086	10	40	CGCB	
COc1cc(/N=N/c2ccc(N)c(OC)c2)ccc1N	17838196	JARNCHMHEDYYAY-ISLYRVAYSA-N	272.308	3.284	10	40	CGCB	
COC(=O)c1sc2nc3c(C)c(C)ccc3cc2c1N	410985	VJSMJINYAGOJOH-UHFFFAOYSA-N	286.356	3.435	10	40	CGCB	
CCCN(Cc1ccccc1O)C(=O)Nc1cccnc1	60349011	OEKPWHQBHFYBKR-UHFFFAOYSA-N	285.347	3.231	10	40	CGCB	
CC(=O)c1sc(-c2ccc(N(C)C)cc2)nc1C	8042105	RQGXJDPZJWXHNI-UHFFFAOYSA-N	260.362	3.387	10	40	CGCB	
C[n+]1ccccc1/C=C/c1ccc(N2CCCC2)cc1	4932981	PCABEWNWNNACOZ-UHFFFAOYSA-N	265.380	3.282	10	40	CGCB	
Nc1sccc1C(=O)Nc1ccccc1Cl	16989279	KSLWPJUPRORHPW-UHFFFAOYSA-N	252.726	3.236	10	40	CGCB	
Cc1cccc([C@@H]2NC(=O)c3c(sc(C)c3C)N2)c1O	174022	XSEDRCKPVNMFOM-CYBMUJFWSA-N	288.372	3.233	10	40	CGCB	
Oc1cc2c(cc1CN1CCO[C@@H]3CCCC[C@@H]31)CCC2	77444662	HJWJJICWKSIEKO-FUHWJXTLSA-N	287.403	3.024	10	40	CGCB	
O=[N+]([O-])c1ccc(N=[N+]([O-])c2ccc([N+](=O)[O-])cc2)cc1	104039967	RMXNMGKOQFNSOV-UHFFFAOYSA-N	288.219	3.429	10	40	CGCB	
CC(=O)c1c(C)[nH]c(C(=O)CSc2nccs2)c1C	48874327	KXHIJMFXMZBBAZ-UHFFFAOYSA-N	294.401	3.266	10	40	CGCB	
Cc1cc(O)ccc1NS(=O)(=O)c1ccc(Cl)cc1	5516270	AKBNTBMUDKOVMR-UHFFFAOYSA-N	297.763	3.155	10	40	CGCB	
CCCN1C(=O)c2ccccc2N[C@H]1c1ccc(O)c(O)c1	7886392	KWSFCRPUMKHJEP-MRXNPFEDSA-N	298.342	3.074	10	40	CGCB	
O=C1N=C(NC2CCCCC2)S/C1=C/c1ccco1	95949663	RMOQWNJGIHECJU-FMIVXFBMSA-N	276.361	3.172	10	40	CGCB	
CCOc1ccc2c(c1)[C@@H](C)CC(C)(C)N2CC(=O)O	223827867	GKMQBZIDYSQXBY-NSHDSACASA-N	277.364	3.262	10	40	CGCB	
Cc1ccccc1-n1c(C)cc(CCC(=O)O)c1C	57544994	FWFVRNCPNDUYCB-UHFFFAOYSA-N	257.333	3.420	10	40	CGCB	
CCCOc1ccc(/C=C2/SC(=S)N(C)C2=O)cc1	2677956	HVQIPNYLPHCGCJ-FMIVXFBMSA-N	293.413	3.306	10	40	CGCB	
O=C1/C(=C\c2ccccc2)SC(=S)N1c1cccnc1	96663443	DYWLMPWURUJBOS-UKTHLTGXSA-N	298.392	3.487	10	40	CGCB	
COC(=O)c1ccc(/N=N/c2ccc(O)c(C=O)c2)cc1	70462713	XXSUPQXOETXENZ-WUKNDPDISA-N	284.271	3.407	10	40	CGCB	
Cc1ccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)cc1	193546	IZAFUWDBROVOBU-UHFFFAOYSA-N	297.763	3.155	10	40	CGCB	
Oc1ccc(Br)cc1CNCc1ccco1	2554119	MYPSURPTJMQXJF-UHFFFAOYSA-N	282.137	3.038	10	40	CGCB	
Cc1ccc(/C=C2\SC(=S)N(C(C)C)C2=O)o1	3210460	PZGOFRDAKQFBPP-POHAHGRESA-N	267.375	3.198	10	40	CGCB	
CCOc1ccc(/N=N/N2CCCCC2)c([N+](=O)[O-])c1	4551594	YRGXAAPWXWVDPD-CCEZHUSRSA-N	278.312	3.478	10	40	CGCB	
COc1ccc(Cl)cc1NC(=O)Cc1ccc(N)cc1	19266548	MGWITVSGIPMJIN-UHFFFAOYSA-N	290.750	3.112	10	40	CGCB	
C[C@H](NCc1ccccc1O)c1ccc(-n2ccnc2)cc1	69568341	JWIGTCDVRBZCEX-AWEZNQCLSA-N	293.370	3.429	10	40	CGCB	
Cc1noc(NC(=O)c2sc3ccccc3c2O)c1C	480531	RLSKDRMVQWDKPB-UHFFFAOYSA-N	288.328	3.464	10	40	CGCB	
CN(C)c1ccc(-c2nc3ccccc3n2C)cc1	184673	UPHHTAKTKIWBHH-UHFFFAOYSA-N	251.333	3.306	10	40	CGCB	
COc1cc2c(cc1NCC(=O)N(C)C)oc1ccccc12	58337766	VFYGGDWOUYTAKH-UHFFFAOYSA-N	298.342	3.095	10	40	CGCB	
CCOc1cccc(CN2CCc3ccccc32)c1O	95453194	CBYILYMZZFGOEP-UHFFFAOYSA-N	269.344	3.354	10	40	CGCB	
COc1ccc(N2CCC(NC3CCCC3)CC2)cc1	78979907	NWANPWQYKBRWFY-UHFFFAOYSA-N	274.408	3.196	10	40	CGCB	
CCOc1cccc(CNCc2cccc(OC)c2O)c1	37679367	FNKFNKDEZZESRA-UHFFFAOYSA-N	287.359	3.089	10	40	CGCB	
C[C@H](O)C(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1	1681043	BPYYLXFQKMJWLP-AWEZNQCLSA-N	298.430	3.331	10	40	CGCB	
COC(=O)c1ccc2c(c1)CN(c1ccc(OC)cc1)C2	576080	IQWJSHCSFJMQCF-UHFFFAOYSA-N	283.327	3.002	10	40	CGCB	
CCCC1=NN(c2ccccc2)C(=O)/C1=C(/C)NC1CC1	112105690	PKGBRJMPGBZJJY-VBKFSLOCSA-N	283.375	3.215	10	40	CGCB	
c1ccc2c(Nc3ncn[nH]3)c3ccccc3nc2c1	4794871	AWQUPJXIWFRIOY-UHFFFAOYSA-N	261.288	3.250	10	40	CGCB	
CCO/C=C1/SC(=S)N(c2cccc(C)c2)C1=O	5807838	MIDLJCVMOFWVHE-DHZHZOJOSA-N	279.386	3.238	10	40	CGCB	
CC1CCC(NC(=O)/C=C/c2ccc(N(C)C)cc2)CC1	29110647	USYCKWYEAXWCNJ-MDWZMJQESA-N	286.419	3.461	10	40	CGCB	
c1coc(CNCc2ccc(N3CCCC3)cc2)c1	7365245	FAGFYEALUHUBAB-UHFFFAOYSA-N	256.349	3.170	10	40	CGCB	
Nc1ccc(CC(=O)Nc2ccc(Cl)cc2)cc1	20185789	GXFISPLLINGCNF-UHFFFAOYSA-N	260.724	3.103	10	40	CGCB	
CN1C(=O)/C(=C/c2cn(C)c3ccccc23)SC1=S	13768954	IXNRXGJPOLZFBO-GHXNOFRVSA-N	288.397	3.009	10	40	CGCB	
CCCN1C(=O)/C(=C\c2cccs2)SC1=S	4954211	AUABYSKUBPFWHM-VQHVLOKHSA-N	269.416	3.359	10	40	CGCB	
CN1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S	4696510	LBRYJAAWKRWXCV-RMKNXTFCSA-N	269.778	3.171	10	40	CGCB	
Cc1cccc2c1N[C@@H](c1cc(Cl)ccc1O)NC2=O	27577760	UCBHZGVZQABNIV-CQSZACIVSA-N	288.734	3.208	10	40	CGCB	
Cc1c(/N=N\c2ccc(N(C)C)cc2)cc[n+]([O-])c1C	104314801	QGAOXRJPWYBWRK-MSUUIHNZSA-N	270.336	3.418	10	40	CGCB	
COc1ccccc1CNCc1cc(Cl)ccc1O	19903238	PSZFLXSCUWPMJI-UHFFFAOYSA-N	277.751	3.344	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C(/C)Nc1cccnc1	112106250	FPKYRVSWBTUHJY-VBKFSLOCSA-N	292.342	3.190	10	40	CGCB	
C[C@@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@@H]3[C@@H]1CC[C@@H]2O	3876109	DILDHNKDVHLEQB-VCMWWZGJSA-N	288.387	3.315	10	40	CGCB	in-vitro
CCCCc1cc(=O)oc2cc(C)c(CN(C)C)c(O)c12	20290318	GZZWYEMKLABHIO-UHFFFAOYSA-N	289.375	3.211	10	40	CGCB	
O=C1/C(=C\c2ccc[nH]2)SC(=S)N1c1ccccc1	27231135	SABXODUNSQUTFA-FMIVXFBMSA-N	286.381	3.421	10	40	CGCB	
CC[C@@H](NC(=O)c1sccc1OC)c1ccccc1O	79355209	HKNIHSQNMNSNDR-LLVKDONJSA-N	291.372	3.343	10	40	CGCB	
O=C1N=C(Nc2cccnc2)S/C1=C/c1cccs1	11640052	QDVSDDGGDDUAMY-YRNVUSSQSA-N	287.369	3.226	10	40	CGCB	
O=Cc1cc(/N=N/c2ccccc2C(=O)O)ccc1O	70462701	RWWLFUWOGLKVOP-FOCLMDBBSA-N	270.244	3.318	10	40	CGCB	
CC[C@H](C)N1C(=O)/C(=C\c2ccco2)SC1=S	6005091	ZMUQTEOKKAKIIA-VKHJRQFRSA-N	267.375	3.279	10	40	CGCB	
Cc1c[n+]([O-])ccc1/N=N\c1ccc(N(C)C)cc1	104149088	DSZXDAJPIJKTHI-NXVVXOECSA-N	256.309	3.110	10	40	CGCB	
CC1=CC(C)(C)Nc2cc(N3CCOCC3)ccc21	223179705	YHFPRCTXJNFDLG-UHFFFAOYSA-N	258.365	3.131	10	40	CGCB	
CCn1ncc2c1CCC[C@@H]2NCc1ccc2c(c1)CCO2	72298429	UDVMLEPVVKXSKJ-INIZCTEOSA-N	297.402	3.005	10	40	CGCB	
O=C1N=C(Nc2ccccc2)S/C1=C\c1ccco1	5595310	YWOPAGFMTHFKMJ-XFXZXTDPSA-N	270.313	3.362	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(O)cc1	102094967	GYZCTWOWKLKPMU-HEWTWTGNSA-N	294.314	3.267	10	40	CGCB	
Nc1ccc(CCCCNC(=O)c2ccccc2)cc1	1749986	SXVFIQIIBIIVEF-UHFFFAOYSA-N	268.360	3.022	10	40	CGCB	
CC(C)=CC(=O)NCc1ccc(N2CCCCC2)cc1	49388963	HAAGIWFTTSJSNQ-UHFFFAOYSA-N	272.392	3.259	10	40	CGCB	
CC(C)CN1C(=O)/C(=C/c2ccccc2O)SC1=S	96569111	GQYSFSATWONGCJ-GHXNOFRVSA-N	293.413	3.249	10	40	CGCB	
CCOc1cccc2c1C(=O)c1c(OCC)cccc1C2=O	13481210	JUJCDDMVGAFUTI-UHFFFAOYSA-N	296.322	3.259	10	40	CGCB	
COc1ccc(NCc2ccccc2O)cc1OC	19908560	IMZFOPXVXHAJLD-UHFFFAOYSA-N	259.305	3.022	10	40	CGCB	
COC(=O)c1cccc(NCc2cc(Cl)ccc2O)c1	37307861	ANMMDNHKWBIQGO-UHFFFAOYSA-N	291.734	3.444	10	40	CGCB	
CN(Cc1cc2c(cc1O)OCO2)[C@@H]1CCc2ccccc21	22757807	IKYVFBXOWGEJBN-OAHLLOKOSA-N	297.354	3.240	10	40	CGCB	
Cc1sc(/N=N\c2ccc(N(C)C)cc2)[n+]([O-])c1C	102858024	NIXOOBUERJJUAE-PFONDFGASA-N	276.365	3.480	10	40	CGCB	
O=C1N=C(NC2CCCC2)S/C1=C/c1ccccc1	69819999	XOPOAKSZOXVEDZ-JLHYYAGUSA-N	272.373	3.189	10	40	CGCB	
Cc1ccccc1N1C(=O)/C(=C\O)c2ccccc2C1=O	526052613	VLZISSHDOVFIGV-UVTDQMKNSA-N	279.295	3.081	10	40	CGCB	
COc1ccc2c(c1)CN(C)c1ccc(OC)cc1CN2C	1589261	CWAAJGLMPXSYHR-UHFFFAOYSA-N	298.386	3.290	10	40	CGCB	
O=C(/N=N/c1ccccc1)N[C@H](Cc1ccccc1)C(=O)O	4974483	CPPLHMUZFBBMNN-IWHJNQCMSA-N	297.314	3.176	10	40	CGCB	
Fc1ccccc1-c1ccc(C(=S)N2CCOCC2)o1	5013986	XKINNDHUVBCUFO-UHFFFAOYSA-N	291.347	3.093	10	40	CGCB	
O=C(O)/C=C/c1cccc(/N=N/N2CCCCC2)c1	306277	BGFKWLZABVBIQS-FUOROIJXSA-N	259.309	3.269	10	40	CGCB	
Cc1ccc(-n2c(C)cc(C=O)c2C)c([N+](=O)[O-])c1	8733456	VFIYWUQQDPVDMF-UHFFFAOYSA-N	258.277	3.123	10	40	CGCB	
CN(C)Cc1ccccc1Sc1ccc(O)c(O)c1	33902182	QXZCJSYBKCUVSQ-UHFFFAOYSA-N	275.373	3.311	10	40	CGCB	
Nc1ccc(CC(=O)Oc2ccccc2Cl)cc1	225395790	FBPAEBZMCZHMKC-UHFFFAOYSA-N	261.708	3.070	10	40	CGCB	
COc1ccc(-n2c(C)cc(CO)c2C)cc1Cl	32114303	YSLAVKBXHZKMBE-UHFFFAOYSA-N	265.740	3.248	10	40	CGCB	
Cc1ccc(NC(=S)NCc2ccccn2)cc1C	164328	CGBXBTSOROUYRK-UHFFFAOYSA-N	271.389	3.185	10	40	CGCB	
CCCCN1C(=O)/C(=C/c2ccc(O)cc2)SC1=S	2672553	WYSQOCWIYDTTJF-XFXZXTDPSA-N	293.413	3.394	10	40	CGCB	
CC(C)(C)CNCc1ccc(N2CCC(CO)CC2)cc1	66989118	APDRGGFBFHDWKX-UHFFFAOYSA-N	290.451	3.031	10	40	CGCB	
COCCNCc1cc(C)n(-c2cccc(Cl)c2)c1C	223671131	FDMUVABYRIBOOC-UHFFFAOYSA-N	292.810	3.484	10	40	CGCB	
Nc1ccc(OCc2ccc3ccccc3n2)cc1	128865	GAJJBSCMLWJMKT-UHFFFAOYSA-N	250.301	3.396	10	40	CGCB	
Oc1ccc(-c2csc(-c3ccco3)n2)cc1O	12734529	GIXRNGYJYTVKCU-UHFFFAOYSA-N	259.286	3.481	10	40	CGCB	
CCN1c2cc(F)c(CN)cc2[C@H](C)CC1(C)C	260717052	HWRCYOAJIBDSPW-SNVBAGLBSA-N	250.361	3.397	10	40	CGCB	
Cc1ccc(NC2=NC(=O)/C(=C/c3ccccn3)S2)cc1	5477717	QRPYSWZJMDMAGM-UVTDQMKNSA-N	295.367	3.472	10	40	CGCB	
Cc1cc[n+](C)c(/C=C\c2ccc(N(C)C)cc2)c1	4707932	NHOSAWTVRDOQMM-UHFFFAOYSA-N	253.369	3.056	10	40	CGCB	
COc1cc(/C=C2\C=C(c3ccccc3)OC2=O)ccc1O	225016411	JQCQGYQXPLOYPI-NTEUORMPSA-N	294.306	3.382	10	40	CGCB	
Cc1ccccc1NC(=O)CCc1ccc(N)cc1	20186690	YGBRPCNKIHTKGH-UHFFFAOYSA-N	254.333	3.149	10	40	CGCB	
CN[C@H](C)c1ccc(N2CCC[C@@H](C)C2)c(F)c1	20569961	ZEPUFPSXRHQYHK-VXGBXAGGSA-N	250.361	3.342	10	40	CGCB	
CN(C)c1ccc(/C=C\[C@H](O)c2ccccc2)cc1	8579979	UTEGROOMJASZAW-QFSNBGPKSA-N	253.345	3.499	10	40	CGCB	
Nc1ccc(CCC(=O)Nc2cccc(Cl)c2)cc1	20186742	KKRUSEIMQHSTIR-UHFFFAOYSA-N	274.751	3.494	10	40	CGCB	
O=C1c2ccccc2C(=O)C1c1cc(O)nc2ccccc12	100633979	HZRNLBNWHHJVPF-UHFFFAOYSA-N	289.290	3.103	10	40	CGCB	
CCn1cccc1/C=C1\C(=O)N(c2ccccc2)N=C1C	408964821	HSKOOOVCZIJAGH-VBKFSLOCSA-N	279.343	3.314	10	40	CGCB	
COc1cccc(CNc2ccc(F)cc2C)c1O	19961181	FVAZRTWBIUWFOH-UHFFFAOYSA-N	261.296	3.460	10	40	CGCB	
CC[C@@H](NCc1cccnc1N(C)C)c1ccccc1O	155129267	IWGBUCGNHHYTKV-OAHLLOKOSA-N	285.391	3.094	10	40	CGCB	
O=S(=O)(O)c1cccc(/N=N/Cc2ccccc2)c1	71404344	GRDDGCITSDVMLD-CCEZHUSRSA-N	276.317	3.217	10	40	CGCB	
CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2CC(=O)O	223827925	GKMQBZIDYSQXBY-LLVKDONJSA-N	277.364	3.262	10	40	CGCB	
CCOC(=O)c1sc2ncc3c(c2c1N)C[C@H](C)CC3	16683017	CJIFCJNOMIXUKX-MRVPVSSYSA-N	290.388	3.180	10	40	CGCB	
CC(=O)N1N=C(c2ccsc2)C[C@H]1c1ccccc1O	75149045	WYUAIEAWGRWADP-AWEZNQCLSA-N	286.356	3.151	10	40	CGCB	
CCc1ccc2nc3sc(C(=O)OC)c(N)c3cc2c1	410989	GNYLEGJEOTXXTC-UHFFFAOYSA-N	286.356	3.381	10	40	CGCB	
O=C1/C(=C/c2ccc(F)cc2F)SC(=S)N1C1CC1	36393442	MWDHUALZAIEEGS-WZUFQYTHSA-N	297.351	3.328	10	40	CGCB	
CC(C)Oc1cccc(C(=O)Nc2ccc(N)cc2)c1	19736812	YAXRGTIBSMGPME-UHFFFAOYSA-N	270.332	3.308	10	40	CGCB	
CNCc1cc2c(cc1F)N(C)C(C)(C)C[C@@H]2C	223783355	YADMWPPGDZGNTF-JTQLQIEISA-N	250.361	3.267	10	40	CGCB	
Cc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1	12971075	AKXOHSBRTOOCQD-DHDCSXOGSA-N	263.296	3.371	10	40	CGCB	
CCOc1ccc(CNCc2cccc(OC)c2O)cc1	40477118	JZJRXHGJKKAHRW-UHFFFAOYSA-N	287.359	3.089	10	40	CGCB	
Cc1ccc(NC(=O)CCc2ccc(N)cc2)cc1	20186694	WXFBCPJLHLWVAV-UHFFFAOYSA-N	254.333	3.149	10	40	CGCB	
Cc1cccc2nc(CSc3nccs3)cn12	69664306	CIPDDJSKJRSVNE-UHFFFAOYSA-N	261.375	3.392	10	40	CGCB	
CC[C@H]1CN(Cc2c(O)ccc3ccccc23)CCO1	13007931	JNKJLVFYDVEMQY-AWEZNQCLSA-N	271.360	3.156	10	40	CGCB	
O=[N+]([O-])c1ccc2nc(CSc3nccs3)[nH]c2c1	219544	MBSXYGSRIZSYIM-UHFFFAOYSA-N	292.345	3.220	10	40	CGCB	
CC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1O	62152069	MSIBEWINXMLEMV-LLVKDONJSA-N	251.326	3.368	10	40	CGCB	in-vitro
Nc1ccc(OCC(F)(F)C(F)(F)C(F)F)cc1	95094065	HDHZUBFBKZXTPB-UHFFFAOYSA-N	273.176	3.183	10	40	CGCB	
Cn1cccc1/C=C1/SC(=S)N(C(C)(C)C)C1=O	5371623	QBJUFTMKSVTIEI-CSKARUKUSA-N	280.418	3.025	10	40	CGCB	
COc1ccc([C@H]2NN=C(c3ccccc3O)S2)cc1	759392	CXHQTRSJRJMWSF-AWEZNQCLSA-N	286.356	3.098	10	40	CGCB	
Cc1cc(/C=C\[N+](=O)[O-])c(C)n1-c1ccccc1C(=O)O	409203120	UPDXVEXZXJJWOZ-FPLPWBNLSA-N	286.287	3.040	10	40	CGCB	
CNCc1cc2c(cc1OC)N(C)C(C)(C)C[C@@H]2C	223783746	FHNBRZKWZDVSSD-NSHDSACASA-N	262.397	3.137	10	40	CGCB	
Cc1ccc(-c2noc(Cc3ccc(N)cc3)n2)cc1	19771970	WYFNOCRHVDRLIY-UHFFFAOYSA-N	265.316	3.218	10	40	CGCB	
Cc1ccc(/N=N/c2c(N)n(-c3ccccc3)[nH]c2=O)cc1	103675150	LWMJYCGEGQNFJO-VHEBQXMUSA-N	293.330	3.472	10	40	CGCB	
CCOC(=O)c1sc2nc(C)c(Cl)c(C)c2c1N	92682	LQALYSUZBZYDEE-UHFFFAOYSA-N	284.768	3.325	10	40	CGCB	
Cc1cc(S(=O)(=O)Nc2ccc(O)cc2)ccc1Cl	73763	JSSLANYUXOANBH-UHFFFAOYSA-N	297.763	3.155	10	40	CGCB	
Cc1oc2c(O)c(O)ccc2c(=O)c1-c1ccc(F)cc1	6796105	VFEFFAFEGDMCAK-UHFFFAOYSA-N	286.258	3.319	10	40	CGCB	
O=[S@](CCSc1nccs1)c1ccccc1	64669753	OWWZRAWMGUXWNR-INIZCTEOSA-N	269.416	3.043	10	40	CGCB	
CC1=CC(C)(C)N(C)c2cc(Cl)c(CN)cc21	223795933	GQFLLHUBSOOTDQ-UHFFFAOYSA-N	250.773	3.430	10	40	CGCB	
CN(Cc1ccc(N2CCCCC2)cc1)Cc1cncn1C	95409276	JQUOIHCOMLZMLJ-UHFFFAOYSA-N	298.434	3.042	10	40	CGCB	
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2CC(=O)O	223824170	RSZCPDNRWCYGJP-UHFFFAOYSA-N	275.348	3.172	10	40	CGCB	
COCCCn1c(CCC(=O)O)ccc1-c1ccccc1	14153033	SECMCQMRMBSCDY-UHFFFAOYSA-N	287.359	3.209	10	40	CGCB	
CCCOc1ccccc1C(=O)Nc1ccc(N)cc1	19736655	VXKCFZOBSPNTPP-UHFFFAOYSA-N	270.332	3.310	10	40	CGCB	
COC(=O)c1sc(OCc2ccccc2)c(Cl)c1O	96510971	SHHVCFLQMQTYDI-UHFFFAOYSA-N	298.747	3.473	10	40	CGCB	
Cc1ccc(C(=O)NCc2ccc(N(C)C)cc2)c(C)c1	15134406	WDTHFUITFZOOAJ-UHFFFAOYSA-N	282.387	3.299	10	40	CGCB	
CCN(Cc1ccc(N(C)C)cc1)C(=O)c1ccc(C)nc1	55294080	HKLWAIDUKSRLAM-UHFFFAOYSA-N	297.402	3.118	10	40	CGCB	
COc1ccc(N(C)Cc2csc(C)n2)c(OC)c1	95973205	KPAPJZWRXSYALE-UHFFFAOYSA-N	278.377	3.105	10	40	CGCB	
COC(=O)c1sc2nc3c(C)ccc(C)c3cc2c1N	421546	QDPIUQUMLZOGQD-UHFFFAOYSA-N	286.356	3.435	10	40	CGCB	
CN(Cc1ccccc1O)C(=O)Cc1c[nH]c2ccccc12	42117806	HNLCNLNPXVBCOG-UHFFFAOYSA-N	294.354	3.075	10	40	CGCB	
O=C(O)c1cc(/N=N/c2ccccc2C(=O)O)ccc1O	4771359	BIMRBTZQYOQFBD-FOCLMDBBSA-N	286.243	3.204	10	40	CGCB	
O=C1c2cccc(S)c2C(=O)c2cccc(S)c21	4972321	QGHQUFUIEWOCPG-UHFFFAOYSA-N	272.350	3.039	10	40	CGCB	
CCC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccccc1O	9576738	RYQXWBDVZLPSSH-CYBMUJFWSA-N	284.315	3.073	10	40	CGCB	
CCOc1ccccc1OCCOc1ccc(N)cc1	8703254	XBIURVDOIZICDA-UHFFFAOYSA-N	273.332	3.125	10	40	CGCB	
O=[N+]([O-])c1ccc(N=Nc2ccc(O)cc2O)cc1	253986961	NGPGYVQZGRJHFJ-UHFFFAOYSA-N	259.221	3.421	10	40	CGCB	
COc1cccc(CNCc2ccccc2Cl)c1O	19908228	IGJVJAPDDZOXRE-UHFFFAOYSA-N	277.751	3.344	10	40	CGCB	
CC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccccc1	568562	XLVDPNHFWHVQSM-INIZCTEOSA-N	280.327	3.090	10	40	CGCB	
CN(C)c1ccc(/C=C\c2oc3ccccc3[n+]2C)cc1	8581432	XYVRPWIWPHMFBP-UHFFFAOYSA-N	279.363	3.494	10	40	CGCB	
COc1ccc(N2CCC(Nc3ccccn3)CC2)cc1	75126843	IUZIRCGGSTXXTD-UHFFFAOYSA-N	283.375	3.171	10	40	CGCB	
C[C@@H]1CN(Cc2cc(Cl)c3ccccc3c2O)CCO1	12883434	JDDZALYTKKTXTH-LLVKDONJSA-N	291.778	3.420	10	40	CGCB	
CN(CCCNC(=S)Nc1ccccc1)c1ccccc1	16243512	QHQSUMMJGILDBG-UHFFFAOYSA-N	299.443	3.500	10	40	CGCB	
COc1ccc2[nH]c3c(c2c1)CCN[C@@H]3c1ccccc1O	526756	SWOFXOFQYMHFIX-QGZVFWFLSA-N	294.354	3.117	10	40	CGCB	biogenic
O=C1NC(=S)S/C1=C/C(Cl)=C\c1ccccc1	105556281	DUACNJOZFSRLIT-KZZDLZNXSA-N	281.789	3.298	10	40	CGCB	
COc1ccccc1CCNCc1ccc(N(C)C)cc1	13719162	SEAVOZNJOZPWQF-UHFFFAOYSA-N	284.403	3.094	10	40	CGCB	
Nc1nc(N)c(/N=N/c2cc(Cl)cc(Cl)c2)c(O)n1	18202376	UZMLQIXFLRSIFU-ISLYRVAYSA-N	299.121	3.069	10	40	CGCB	
CC(=O)[C@@H](/N=N/c1ccccc1)C(=O)Nc1ccccc1	100615250	FPIKNCRVEWBGTD-AMGRQBIBSA-N	281.315	3.367	10	40	CGCB	
Cc1oc(C)c(C(=O)NCc2ccc(N(C)C)cc2)c1C	12537246	VQXYIHRERCELDG-UHFFFAOYSA-N	286.375	3.201	10	40	CGCB	
O=C(CCSc1nccs1)Nc1ccc(F)cc1	48876240	QIBCNXSEPVQJAW-UHFFFAOYSA-N	282.365	3.403	10	40	CGCB	
Cc1ccc(N(C)CCNC(=S)Nc2ccccc2)cc1	225794747	DGVRKDMEACQPHN-UHFFFAOYSA-N	299.443	3.418	10	40	CGCB	
Oc1ccccc1[C@H]1C[C@H](c2ccccc2)n2ncnc2N1	1283357	XMRUHOIZHIRPCA-HUUCEWRRSA-N	292.342	3.130	10	40	CGCB	
O=[N+]([O-])c1cccc(/N=N/c2c(O)cccc2O)c1	110341844	MOKUAKNFVAZCFU-BUHFOSPRSA-N	259.221	3.421	10	40	CGCB	
CCCCc1ccc(N2C(=O)CSC2=S)cc1	28296829	RTRMKASBBKCBGQ-UHFFFAOYSA-N	265.403	3.394	10	40	CGCB	
[N-]=[N+]=NC[C@@H](O)COc1cccc2[nH]c3ccccc3c12	65734483	HETBXCZVCSTHDV-SNVBAGLBSA-N	282.303	3.371	10	40	CGCB	in-vitro
Cc1ccc([C@H]2NC(=O)c3c(sc(C)c3C)N2)c(O)c1	2310282	MOSMWOVZLDTWJS-ZDUSSCGKSA-N	288.372	3.233	10	40	CGCB	
CCOC(=O)[C@@H]1Nc2ccc(Cl)cc2[C@@H]2C=CC[C@H]12	58850582	OPRWDKNLLMCXDJ-UHIISALHSA-N	277.751	3.357	10	40	CGCB	
CSc1nnc2c(n1)OC(C)=Nc1ccc(Cl)cc1-2	15017046	ORWKKFIWAUERFO-UHFFFAOYSA-N	292.751	3.356	10	40	CGCB	
CC[C@H](C)Oc1ccc(/C=C2/SC(=S)NC2=O)cc1	409339651	KBORNZNXPFWNEK-KWINOFQJSA-N	293.413	3.353	10	40	CGCB	
COc1ccc2ccc(O)c(CN3CCCC3)c2c1	6996936	UXVSLJKFISLQKH-UHFFFAOYSA-N	257.333	3.150	10	40	CGCB	
COCCNCc1cc(C)n(-c2ccc(C)c(C)c2)c1C	223668233	PMFJFTBBWUCGCB-UHFFFAOYSA-N	286.419	3.447	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccccc1	100844447	ZWJMMDQHGRHUCZ-VBKFSLOCSA-N	262.312	3.493	10	40	CGCB	
CN(C)c1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1	26760116	OIVHIFUTSYDLJK-UHFFFAOYSA-N	271.320	3.273	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C(/C)NC(C)(C)C	112104874	PEPFFTZUDOUOEX-KAMYIIQDSA-N	271.364	3.071	10	40	CGCB	
CN1CCCc2cc(CNC(=O)c3cccs3)ccc21	58225373	CQLWANIQBSOACS-UHFFFAOYSA-N	286.400	3.061	10	40	CGCB	
Cc1ccc(C)n1[C@@H](CC(=O)O)c1ccc(F)cc1	12955263	ACJYWEWYQOPYSW-AWEZNQCLSA-N	261.296	3.308	10	40	CGCB	
CC(=O)c1ccc(/N=N/c2ccc3nonc3c2N)cc1	17968304	XECKKTGERQNONH-WUKNDPDISA-N	281.275	3.423	10	40	CGCB	
C[C@H](Cc1ccccc1F)C(=O)NCc1ccccc1O	96415616	DQDYQFDZQSXSGY-GFCCVEGCSA-N	287.334	3.026	10	40	CGCB	
Cc1ccc(C=C2C(=O)OC(C)(C(C)(C)C)OC2=O)cc1	110978	SQFGTRYMSLBCDZ-UHFFFAOYSA-N	288.343	3.241	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1ccc([N+](=O)[O-])c(Cl)c1	5587444	JCZPKPLHDVBWEV-UHFFFAOYSA-N	278.695	3.468	10	40	CGCB	
Cc1cccc(C)c1O[C@@H](C)C(=O)Nc1ccc(N)cc1	19736692	UWAATYLLBVQZCO-ZDUSSCGKSA-N	284.359	3.292	10	40	CGCB	
CC[C@@H](Oc1cccc(C)c1)C(=O)Nc1ccc(N)cc1	19736512	SUQUSXWQATUYDJ-MRXNPFEDSA-N	284.359	3.373	10	40	CGCB	
CN(C)c1ccc([C@@H]2Nc3ccccc3C(=O)O2)cc1	223813992	IPKBZDZZFCRAFX-OAHLLOKOSA-N	268.316	3.034	10	40	CGCB	
Cc1cnc(CSc2ncc(-c3ccccc3)n2C)cn1	84258546	RAUMFPPQMIFQSI-UHFFFAOYSA-N	296.399	3.478	10	40	CGCB	
CC(=O)N1N=C(c2cccc(C)c2)C[C@@H]1c1ccccc1O	95115928	ACLFIRJBBOUDON-QGZVFWFLSA-N	294.354	3.398	10	40	CGCB	
CN(C)c1ccc([C@H]2Nc3ccccc3C(=O)O2)cc1	223814002	IPKBZDZZFCRAFX-HNNXBMFYSA-N	268.316	3.034	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1ccc2ncccc2c1	8701678	JMQWPHAVAVSDNR-UHFFFAOYSA-N	252.317	3.135	10	40	CGCB	
CCO/C(O)=C1\SC(c2ccc(Cl)cc2)=NC1=O	100328632	RUUKJXNHXPIRKG-XFXZXTDPSA-N	283.736	3.124	10	40	CGCB	
O=C(O)COc1cc(O)ccc1/N=N/c1ccccc1	96191803	MDPMECYYEKANSV-FOCLMDBBSA-N	272.260	3.271	10	40	CGCB	
CC1=Nc2c(/N=N/c3ccccc3)c(N)nn2C(=O)C1	100801356	IVNCYZUVGBKGLT-WUKNDPDISA-N	268.280	3.017	10	40	CGCB	
O=C(c1cc(O)cs1)N1CCC[C@@]2(CC=CCC2)C1	102754145	GBNZIQQUHGLIFO-HNNXBMFYSA-N	277.389	3.416	10	40	CGCB	
CCN(CC)CCC[C@H](C)NCc1cccc(C)c1O	159731553	SELSPFZQGRJBMP-HNNXBMFYSA-N	278.440	3.301	10	40	CGCB	
Oc1ccc(-c2csc(-c3cccnc3)n2)cc1O	177496	UKBQJLVXHXHRLL-UHFFFAOYSA-N	270.313	3.283	10	40	CGCB	
CC(C)[C@H]1Nc2c(C(=O)O)cccc2[C@H]2C=CC[C@H]21	970805	PSKHTFSTWOYDKO-MISXGVKJSA-N	257.333	3.495	10	40	CGCB	
O=C1CS[C@@H](c2ccccc2O)N1c1ccccc1F	32598133	CGNKBOWZASSEEM-HNNXBMFYSA-N	289.331	3.310	10	40	CGCB	
CCN1C(=O)/C(=C\N[C@H]2CCC[C@H](C)[C@@H]2C)SC1=S	19831991	FAFFKIDFHMLNIM-XYMSQDIKSA-N	298.477	3.122	10	40	CGCB	
O=C(CSc1nccs1)Nc1ccc(F)c(F)c1	47240469	FQBSSTCLJKWDRA-UHFFFAOYSA-N	286.328	3.152	10	40	CGCB	
Cc1cc(O)c(CN2CCN(c3ccccc3)CC2)cc1C	3384651	FMQMNOCXDFKACZ-UHFFFAOYSA-N	296.414	3.331	10	40	CGCB	
Cc1ccc(/N=N/c2c(O)ccc3n[nH]nc23)cc1	13130011	LYJIGLUCSHCFJC-JQIJEIRASA-N	253.265	3.387	10	40	CGCB	
O=C1c2ccccc2C(=O)c2c([N+](=O)[O-])ccc(Cl)c21	3896783	FLEURRNKVDUGOR-UHFFFAOYSA-N	287.658	3.024	10	40	CGCB	
CCN1C(=O)/C(=C/c2ccc(F)c(F)c2)SC1=S	96765946	UCROXBVXYQSYGJ-POHAHGRESA-N	285.340	3.186	10	40	CGCB	
CCN(Cc1ccc(N(C)C)cc1)Cc1nc(C)ccc1O	95453782	AOJGGXFSXUEXLI-UHFFFAOYSA-N	299.418	3.184	10	40	CGCB	
Oc1ccccc1[C@H]1NCc2ccccc2-n2cccc21	55211076	IPGVWGIPUHTLOR-GOSISDBHSA-N	276.339	3.376	10	40	CGCB	
CN(C)c1ccc(/C=C/C=C/c2cc[n+](C)cc2)cc1	1919930	POMWLWLIVQQZTJ-UHFFFAOYSA-N	265.380	3.304	10	40	CGCB	
COc1ccc2c(c1)CCCN2Cc1nnsc1Cl	12597885	WPXCQXBNZSBMIN-UHFFFAOYSA-N	295.795	3.153	10	40	CGCB	
Cc1ccc(C[C@@H](C)N(C)C(=O)Cc2ccc(N)cc2)cc1	195543569	XLCPROBKUFJXHL-OAHLLOKOSA-N	296.414	3.209	10	40	CGCB	
COc1ccccc1/C=C/C=C1\SC(=S)N(C)C1=O	225391932	SISABCRHTMHKNP-RTFKAXJXSA-N	291.397	3.082	10	40	CGCB	
CCOC(=O)c1sc2nc(C(F)(F)F)ccc2c1N	66345878	QJYISBYIBFYAGA-UHFFFAOYSA-N	290.266	3.074	10	40	CGCB	
O=C1N=C(Nc2ccccc2O)S/C1=C\c1ccccc1	5772338	NDZNLSZQMDXXSQ-UVTDQMKNSA-N	296.351	3.475	10	40	CGCB	
COc1ccc(C(=O)CSc2nccs2)c(OC)c1	64660375	UQLWGGRAZSQRNO-UHFFFAOYSA-N	295.385	3.135	10	40	CGCB	
O=C(NCCCSc1nccs1)Nc1ccccc1	79358817	CDLHNUNISPJDKX-UHFFFAOYSA-N	293.417	3.447	10	40	CGCB	
Cc1ccc(/C=C2\SC(=S)N(CC(C)C)C2=O)o1	33837763	RXVZKOQDIZWDOE-WDZFZDKYSA-N	281.402	3.445	10	40	CGCB	
COc1cccc(CN2CCCC[C@H]2C(C)C)c1O	93444121	NYXAIVFQBRHYPY-AWEZNQCLSA-N	263.381	3.411	10	40	CGCB	
O=C(O)[C@@H]1Nc2c(F)cc(Cl)cc2[C@H]2C=CC[C@H]21	22204566	YVQNSJGKZSADBP-JOAULVNJSA-N	267.687	3.018	10	40	CGCB	
Cc1cc(C(=O)O)c(C)n1-c1ccc(OC(F)F)cc1	20284480	RKTUYRNNPXGSQN-UHFFFAOYSA-N	281.258	3.394	10	40	CGCB	
CC[C@@](O)(CN=[N+]=[N-])[C@@H]1CCCCN1C(=O)OC(C)(C)C	72208022	HSUGKELPEPFCEK-SMDDNHRTSA-N	298.387	3.227	10	40	CGCB	
CCN(CC)c1ccc(/C=C(\Cl)[N+](=O)[O-])cc1	33376751	NJQBRVVFXXFWEU-FMIVXFBMSA-N	254.717	3.347	10	40	CGCB	
O=C1/C(=C/c2ccccn2)SC(=S)N1C1CCCC1	2450217	XAMVZKBLFXYYRG-XFXZXTDPSA-N	290.413	3.225	10	40	CGCB	
Oc1ccccc1C1=NN[C@@H](c2ccc(Cl)cc2)C1	32634052	BMOZIGVHPNPVGU-CYBMUJFWSA-N	272.735	3.484	10	40	CGCB	
CC1=NC(=O)[C@H](/N=N/c2cccc(O)c2)N1c1ccccc1	8677454	CZUYVTIUFCKFLQ-AMGRQBIBSA-N	294.314	3.267	10	40	CGCB	
COC(=O)c1sc2cc(Br)ccc2c1O	44154458	QGQYTZCACKYMKO-UHFFFAOYSA-N	287.134	3.156	10	40	CGCB	
Nc1ccc(NC(=O)C2C3CC4CC(C3)CC2C4)cc1	4045175	YNWLOBFVQVKOCA-UHFFFAOYSA-N	270.376	3.280	10	40	CGCB	
CC[C@H](NC(=O)c1sccc1OC)c1ccccc1O	79355207	HKNIHSQNMNSNDR-NSHDSACASA-N	291.372	3.343	10	40	CGCB	
CC(C)(C)OC(=O)N1CCC[C@H](Nc2ccc(N)cc2)C1	36075394	MYQLNRTXRVGABL-AWEZNQCLSA-N	291.395	3.080	10	40	CGCB	in-vitro
Cc1ccc(CNCc2ccc(N3CCOCC3)cc2)cc1	5701769	BATDBOMONGCVKM-UHFFFAOYSA-N	296.414	3.121	10	40	CGCB	
COC(=O)Cn1nc(C)c(/N=N/c2ccccc2)c1C	1565504987	LIDLLNVKQWKVOF-FOCLMDBBSA-N	272.308	3.088	10	40	CGCB	
CCN1C(=O)/C(=C\Nc2cccc(Cl)c2)SC1=S	5715793	VDXWSOSOUPIPSZ-JXMROGBWSA-N	298.820	3.474	10	40	CGCB	
Cc1cc(C(=O)N(C)Cc2ccc(N(C)C)cc2)c(C)o1	23744740	WMTSHSMGLXPUGC-UHFFFAOYSA-N	286.375	3.235	10	40	CGCB	
O=C(NCc1ccc(N2CCCCC2)cc1)c1cccnc1	49740478	SIJBJWKPZFIFOI-UHFFFAOYSA-N	295.386	3.002	10	40	CGCB	
CCCCN/C=C1/C(=S)N(c2ccccc2)N=C1C	97539779	SRGYQPMQKIIESF-SDNWHVSQSA-N	273.405	3.484	10	40	CGCB	
FC(F)(F)Oc1ccc(N2CCOCC2)cc1Cl	16159585	LNOLTCOAJVTAFF-UHFFFAOYSA-N	281.661	3.075	10	40	CGCB	
O=C(NCc1ccc(O)c(O)c1)Nc1cccc(Cl)c1	72306221	UCFABVDBNAYDOM-UHFFFAOYSA-N	292.722	3.073	10	40	CGCB	
O=C1N=C(O)/C(=C\c2cccs2)C(=O)N1c1ccccc1	17044356	SBPOFWQMIIZCRF-FMIVXFBMSA-N	298.323	3.255	10	40	CGCB	
CCO[C@@H](C)c1nc(-c2ccc(O)c(O)c2)cs1	96433573	QMXHYEGCIWQQLV-QMMMGPOBSA-N	265.334	3.319	10	40	CGCB	
COC(=O)c1cc(C)n(-c2c(C)cccc2C)c1C	223701236	UWYJTGJBKJVVSC-UHFFFAOYSA-N	257.333	3.498	10	40	CGCB	
CCN1C(=O)/C(=C/c2ccc(C)s2)SC1=S	1147678	IWMQADSRHDWEPI-TWGQIWQCSA-N	269.416	3.278	10	40	CGCB	
CSc1ccc(N2C(=O)CSC2=S)cc1Cl	1565579	LMQBVSFHECEPRW-UHFFFAOYSA-N	289.834	3.427	10	40	CGCB	
CC(C)(C)N1C(=O)/C(=C\c2cccnc2)SC1=S	35041486	CZPLZTMEQOQWBR-JXMROGBWSA-N	278.402	3.081	10	40	CGCB	
CC[C@@H](NC1CCC2(CC1)OCCO2)c1ccccc1O	186116076	GQMDEGBLZLQJFS-OAHLLOKOSA-N	291.391	3.119	10	40	CGCB	
CCOc1ccc(C2=C/C(=C/c3ccccn3)C(=O)O2)cc1	274478	OFDBDEPSYQFVRG-KAMYIIQDSA-N	293.322	3.462	10	40	CGCB	
Cc1ccc(/C=C/C(=O)Nc2ccc(N)cc2)cc1	20327300	FUURBJAEDVFOFD-IZZDOVSWSA-N	252.317	3.229	10	40	CGCB	
O=C(O)c1cc(/N=N\c2ccc([N+](=O)[O-])cc2)ccc1O	100134073	YVJPMMYYRNHJAU-PFONDFGASA-N	287.231	3.414	10	40	CGCB	in-vitro
CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)NC(C)(C)C	112105937	QZKLBYMRJMYXGY-UVTDQMKNSA-N	289.354	3.210	10	40	CGCB	
Cc1cc(OCC(=O)Nc2ccc(N)cc2)ccc1Cl	19736058	FJCCFXUPYWVWTK-UHFFFAOYSA-N	290.750	3.248	10	40	CGCB	
COC(=O)c1cc(C)n(-c2cc(C)ccc2C)c1C	223701079	JTXWUAKZRZZYIZ-UHFFFAOYSA-N	257.333	3.498	10	40	CGCB	
CCN1c2cc(OC)c(CN)cc2[C@H](C)CC1(C)C	260725488	WYXPHDPQXFNHKT-LLVKDONJSA-N	262.397	3.266	10	40	CGCB	
CCOC(=O)c1[nH]c2ccc(F)cc2c1/N=N/N(C)C	497641	NWRZAHPCLNLPJD-WUKNDPDISA-N	278.287	3.044	10	40	CGCB	
Nc1ccc2ccccc2c1/N=N\c1cccc[n+]1[O-]	104183411	NEUUSXJIXPHFMI-ZCXUNETKSA-N	264.288	3.471	10	40	CGCB	
CCN(CC)c1ccc(CNC(=O)c2ccco2)cc1	79390049	SAJWXQKMJXYTQU-UHFFFAOYSA-N	272.348	3.056	10	40	CGCB	
COc1ccc2c(c1)C(C)=CC(C)(C)N2[C@@H](C)C(=O)O	223825121	CLTLSSVTFQPEIU-NSHDSACASA-N	275.348	3.170	10	40	CGCB	
CC(C)N(Cc1ccc(N)cc1)C[C@@H]1CCCCO1	36231146	KMSRLKVYONMKLC-INIZCTEOSA-N	262.397	3.048	10	40	CGCB	in-vitro
O=C1/C(=C/c2ccccn2)SC(=S)N1c1ccccc1	8644083	CENHOSVLZNRHFS-RAXLEYEMSA-N	298.392	3.487	10	40	CGCB	
O=C(O)c1cc(/N=N\c2cccc([N+](=O)[O-])c2)ccc1O	100412658	LJOXBIGRIKPBSQ-PFONDFGASA-N	287.231	3.414	10	40	CGCB	
O=C(O)[C@H]1Nc2c(cccc2C(F)(F)F)[C@H]2C=CC[C@H]12	4045271	INTFXNLMNVSVFC-FDOIEUKUSA-N	283.249	3.244	10	40	CGCB	
O=C(O)[C@@H]1Nc2ccc3ccccc3c2[C@@H]2C=CC[C@@H]12	4718483	GLXGRTQDOFCAAZ-XJKCOSOUSA-N	265.312	3.378	10	40	CGCB	
Cc1ccc(/C=C2/SC(N3CCC(C)CC3)=NC2=O)o1	39165	YLJGBPSOAPPARL-UKTHLTGXSA-N	290.388	3.290	10	40	CGCB	
O=[S@@](CCSc1nccs1)c1ccccc1	84558685	OWWZRAWMGUXWNR-MRXNPFEDSA-N	269.416	3.043	10	40	CGCB	
O=C1N=C(N2CCCC2)S/C1=C\c1ccccc1Cl	13944023	VCQIGXPFOXYQTK-XFXZXTDPSA-N	292.791	3.406	10	40	CGCB	
Oc1ccc(Br)cc1CNC1CCCC1	40477060	XKRSDTNNDSDLHN-UHFFFAOYSA-N	270.170	3.187	10	40	CGCB	
COc1ccc(C2=NN(C)C(=O)/C2=C/c2cccs2)cc1	30885269	NVGRACIMUVIJDH-GXDHUFHOSA-N	298.367	3.016	10	40	CGCB	
Nc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1	8030922	KXJANWFZMHPBCH-UHFFFAOYSA-N	287.794	3.249	10	40	CGCB	
CN(C)Cc1c(O)ccc2c1OC1(CCCCC1)CC2=O	12389889	UGNUNBZYVZSFHL-UHFFFAOYSA-N	289.375	3.122	10	40	CGCB	
CC(C)N1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O	4687724	YQSTXMQYAJYTOU-UKTHLTGXSA-N	290.388	3.197	10	40	CGCB	
CC(C)(C)N1C(=O)/C(=C\c2ccco2)SC1=S	5371545	XDHPASGVTCYDJC-VQHVLOKHSA-N	267.375	3.279	10	40	CGCB	
Cc1noc(/C=C/c2ccc(N(C)C)cc2)c1[N+](=O)[O-]	16249565	VXHHCTHTWFERTL-RMKNXTFCSA-N	273.292	3.128	10	40	CGCB	
Nc1ccc(Cc2noc(-c3ccccc3F)n2)cc1	217694600	LJGIJOUHJNZFRL-UHFFFAOYSA-N	269.279	3.049	10	40	CGCB	
CCN(CC)Cc1c(O)ccc2c1oc(=O)c1ccccc12	527298	IRRGVABWKVHMJR-UHFFFAOYSA-N	297.354	3.494	10	40	CGCB	
CN(C)c1ccc(CNc2ncnc3ccccc23)cc1	12542377	JQSANCWEFBZOMU-UHFFFAOYSA-N	278.359	3.308	10	40	CGCB	
COc1ccc(N(Cc2ccc(N(C)C)cc2)C(C)=O)cc1	69816051	CUACTFUCJBEGRI-UHFFFAOYSA-N	298.386	3.314	10	40	CGCB	
O=C1NN=C(c2ccccc2)/C1=C/Nc1ccccc1Cl	100392063	WOGBSERFKLCHOE-BENRWUELSA-N	297.745	3.170	10	40	CGCB	
C[C@H]1CO[C@@H]2c3ccc4c(c3C(=O)C(=O)[C@H]21)CCCC4(C)C	26893897	IJSBKZLSTIFYIE-DGVXXNCNSA-N	298.382	3.390	10	40	CGCB	
CSC1=NC(=O)/C(=C\c2ccccc2F)S1	12953116	MLIBDDFTAAHFFR-RMKNXTFCSA-N	253.323	3.159	10	40	CGCB	
Cc1cc(C)cc(NC(=S)NCc2ccccn2)c1	6571456	LKGAOXXHTZWSRA-UHFFFAOYSA-N	271.389	3.185	10	40	CGCB	
CN(C)c1ccc(CN(C)c2ncnc3ccsc23)cc1	73109196	FGSDPSGIEYJMBI-UHFFFAOYSA-N	298.415	3.394	10	40	CGCB	
c1cncc(-c2n[nH]cc2CN2CCc3ccccc32)c1	97057464	LHWDBPIDKOHQQY-UHFFFAOYSA-N	276.343	3.034	10	40	CGCB	
N=CN(C(=O)OCc1ccccc1)c1ccc(N)cc1	218484262	IDSXQXNXRRXQHS-UHFFFAOYSA-N	269.304	3.019	10	40	CGCB	
CN(C(=O)c1cccnc1-c1cncs1)c1ccccc1	257335230	YJFOZPDPKDDZBX-UHFFFAOYSA-N	295.367	3.482	10	40	CGCB	
CN(C1=NC(=O)/C(=C\c2cccn2C)S1)c1ccccc1	5374474	UIGWTZSGZYRONA-SDNWHVSQSA-N	297.383	3.132	10	40	CGCB	
CC[C@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(N)cc1	19736483	RERDHZNKMMVRQM-INIZCTEOSA-N	284.359	3.373	10	40	CGCB	
CCN1C(=O)/C(=C\N[C@@H]2CCC[C@@H](C)[C@@H]2C)SC1=S	19831987	FAFFKIDFHMLNIM-FQIFPSELSA-N	298.477	3.122	10	40	CGCB	
COc1ccc2c(c1)[C@H](C)CC(C)(C)N2[C@@H](C)C(=O)O	223829289	VOVLPQNDCXDISP-MNOVXSKESA-N	277.364	3.261	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/N(S)C(C)(C)C	101087722	SIHIDRAUESGLGU-JLHYYAGUSA-N	289.404	3.238	10	40	CGCB	
Nc1ccc(NCCc2c[nH]c3ccccc23)cc1	71573355	VNNFNOWWKILTLL-UHFFFAOYSA-N	251.333	3.405	10	40	CGCB	
CN1C(=O)/C(=C/c2ccccc2[N+](=O)[O-])c2ccccc21	33472297	XMSSBZDZKWIOIE-JLHYYAGUSA-N	280.283	3.112	10	40	CGCB	
COc1ccc(CNCc2ccc3c(c2)OCCO3)cc1C	32860472	LRYRSMHTUJNIGG-UHFFFAOYSA-N	299.370	3.065	10	40	CGCB	
O=C1N=C(N2CCCC2)S/C1=C\c1ccc(Cl)cc1	12428934	VRMHMUVGVSNJEL-XFXZXTDPSA-N	292.791	3.406	10	40	CGCB	
O=C1/C(=C/c2ccco2)SC(=S)N1c1ccccn1	16800985	DCFXGZOMCFZMRA-NTMALXAHSA-N	288.353	3.080	10	40	CGCB	
CCOC(=O)c1cccc(/N=N/c2nc(C)c[nH]2)c1	18194284	UIVBKHHZSJGNBU-WUKNDPDISA-N	258.281	3.310	10	40	CGCB	
CCN(CC)c1ccc(CNC(=O)C(C)(C)C)cc1	79390187	NSVATBJFXFWJHO-UHFFFAOYSA-N	262.397	3.195	10	40	CGCB	
Nc1c(C(=O)O)sc2nc(-c3ccccc3)ccc12	3176852	TXLOBKPVDXIDCL-UHFFFAOYSA-N	270.313	3.244	10	40	CGCB	
CC[C@@H](C)Oc1ccccc1/C=C1\SC(=S)NC1=O	409342667	DUAPXLXCZQVODP-ZPBHHCQCSA-N	293.413	3.353	10	40	CGCB	
CCc1nc2sc(C(=O)O)c(N)c2c2c1CCCC2	19707139	NLKHZGNXXAIIRS-UHFFFAOYSA-N	276.361	3.018	10	40	CGCB	
Cn1c(-c2ccc(O)c(O)c2)cs/c1=N/c1ccccc1	106399937	KUPPSMABNBEXKW-WUKNDPDISA-N	298.367	3.397	10	40	CGCB	
Cc1cc(O)ccc1/N=N/c1ccc(S(=O)(=O)O)cc1	4804120	WBDYNFVXLPCVNZ-CCEZHUSRSA-N	292.316	3.363	10	40	CGCB	
COC(=O)c1ccccc1/N=N/c1c(C)n[nH]c1C	18106163	NHZQLANCKJVMBX-WUKNDPDISA-N	258.281	3.229	10	40	CGCB	
Cc1ccc(C)n1-c1ncccc1[C@H]1CCCCN1C=O	72216855	RONPIFQRTQYVBY-MRXNPFEDSA-N	283.375	3.173	10	40	CGCB	
O=[N+]([O-])c1ccc(/N=N\c2ccc(O)c(O)c2)cc1	100025021	DGOZWUSVOBKXNR-YPKPFQOOSA-N	259.221	3.421	10	40	CGCB	
Nc1ccc(OCc2nc3cc(Cl)ccc3[nH]2)cc1	68752169	QCIWLEJGITXPQE-UHFFFAOYSA-N	273.723	3.378	10	40	CGCB	
CCOc1cccc(CNCc2ccccc2OC)c1O	19903187	MKVBCBXOWNIIPH-UHFFFAOYSA-N	287.359	3.089	10	40	CGCB	
COCCNCc1cc(C)n(-c2cccc(C)c2)c1C	223665888	ZPNNOPPKWMFJEC-UHFFFAOYSA-N	272.392	3.139	10	40	CGCB	
Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C)c2)cc1C	95428550	KOPCGBXUSYDTAG-UHFFFAOYSA-N	291.372	3.118	10	40	CGCB	
CCONC(=O)c1cc(C)n(-c2ccc(C)cc2)c1C	40017411	MTZZWBSSXBRCMJ-UHFFFAOYSA-N	272.348	3.084	10	40	CGCB	
CC1=NNC(=O)/C1=C/c1ccc(-c2ccc(C)cc2)o1	521174	NFTMBHXRKQYFEV-NTEUORMPSA-N	266.300	3.144	10	40	CGCB	
CCC[C@H](C)c1cc(CN(C)C)c(O)c(CN(C)C)c1	8729833	AXCAGFCIWIIIHF-ZDUSSCGKSA-N	278.440	3.419	10	40	CGCB	
COc1ccc(CN[C@H](C)c2c(C)nn(C)c2C)cc1C	78553199	QNGODJMJYXRXAV-GFCCVEGCSA-N	287.407	3.205	10	40	CGCB	
Oc1ccc(-c2csc(-c3ccccn3)n2)cc1O	12768275	YGYCMQCZHZEIEW-UHFFFAOYSA-N	270.313	3.283	10	40	CGCB	
CNCC/C=C1\c2ccccc2C[C@@H](O)c2ccccc21	2170224	VAGXZGJKNUNLHK-KZIRBZLESA-N	279.383	3.317	10	40	CGCB	endogenous,world
CC[C@@](O)(CN=[N+]=[N-])C1CCN(C(=O)OC(C)(C)C)CC1	72208112	BKGBAAYTPAWMSX-CQSZACIVSA-N	298.387	3.085	10	40	CGCB	
COc1cccc(NC(=O)Nc2nc3ccccc3n2C)c1	27923999	ONXQKKZWGJELBI-UHFFFAOYSA-N	296.330	3.226	10	40	CGCB	
Cc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O	48056982	GVRUBIHSROMCOQ-UHFFFAOYSA-N	268.268	3.180	10	40	CGCB	
COc1ccc(/C=C2/SC(=S)N(C3CC3)C2=O)cc1	96603131	CGOOQIMCWOAQQS-XYOKQWHBSA-N	291.397	3.059	10	40	CGCB	
Nc1ccc(OC[C@@H]2CCCN2Cc2ccccc2)cc1	575422859	JKOOLAQNNYPCPP-KRWDZBQOSA-N	282.387	3.312	10	40	CGCB	
CCN1C(=O)/C(=C/c2cccc(F)c2)SC1=S	1188605	VUFQKLYCAQGAQR-YFHOEESVSA-N	267.350	3.047	10	40	CGCB	
Cc1ccccc1/N=N/c1ccc(N(CCO)CCO)cc1	5172991	BFXKLLTVPJBSMF-VHEBQXMUSA-N	299.374	3.201	10	40	CGCB	
CCCN(CCCC(=O)O)c1ccc(OC)c(Cl)c1	225002992	YYLDFPWMJJOAML-UHFFFAOYSA-N	285.771	3.430	10	40	CGCB	
Cc1ccc(C)n1-c1cc(Br)ccn1	98175390	JQHXHMKVCRKRMW-UHFFFAOYSA-N	251.127	3.252	10	40	CGCB	
O=S(=O)(O)CNc1ccc(/N=N\c2ccccc2)cc1	104057012	HSISJPSTCSBMGL-NXVVXOECSA-N	291.332	3.359	10	40	CGCB	
Nc1ccc(/N=N/c2ccc(O)c(C(=O)O)c2)cc1	12405042	DQMAUXIQILXETR-FOCLMDBBSA-N	257.249	3.088	10	40	CGCB	
Cc1c[n+]([O-])ccc1/N=N/c1ccc(N(C)C)cc1	18208506	DSZXDAJPIJKTHI-FOCLMDBBSA-N	256.309	3.110	10	40	CGCB	
Cc1ccc2n1-c1ccccc1CN1C[C@H](C)O[C@@H]21	260746649	CIMKTQJJPZNYEA-LRDDRELGSA-N	254.333	3.019	10	40	CGCB	
O=C(/C=C/c1cccnc1)N1CCCc2ccccc21	42648965	NYISMGISQVSILM-MDZDMXLPSA-N	264.328	3.074	10	40	CGCB	
Oc1ccccc1CN[C@H]1CCOc2ccccc21	37074279	JXOOWBAFTURLIQ-AWEZNQCLSA-N	255.317	3.006	10	40	CGCB	
O=C1NN=C(c2ccccc2)/C1=C\Nc1ccc(Cl)cc1	100401393	HVTQTXQGEAERHD-GXDHUFHOSA-N	297.745	3.170	10	40	CGCB	
[N-]=[N+]=N[P@@](=O)(O)c1ccccc1-c1ccccc1	98073413	XLTYCEVGTAPOBV-UHFFFAOYSA-N	259.205	3.475	10	40	CGCB	
Cc1cc(O)ccc1/N=N\c1ccc(S(=O)(=O)O)cc1	17303040	WBDYNFVXLPCVNZ-PFONDFGASA-N	292.316	3.363	10	40	CGCB	
CCC(=O)N1N=C(c2ccccc2O)C[C@H]1c1ccco1	11692699	YPCDDZGNSUBAGZ-ZDUSSCGKSA-N	284.315	3.073	10	40	CGCB	
CCNCc1cc(C)n(-c2ccccc2OC)c1C	113704552	CMAWRPFCHTXTCO-UHFFFAOYSA-N	258.365	3.212	10	40	CGCB	
CN(C)c1ccc(/C=C\c2cc[n+]3ccsc3n2)cc1	4826086	HQVRXMHSJPDQJO-UHFFFAOYSA-N	282.392	3.118	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1ccccc1C(=O)OC(C)C	8733462	JHUFUVUZPNGZST-UHFFFAOYSA-N	285.343	3.472	10	40	CGCB	
O=C1c2ccccc2C(=O)c2c1ccc(Cl)c2[N+](=O)[O-]	4253207	WYRGXSUARSLNDY-UHFFFAOYSA-N	287.658	3.024	10	40	CGCB	
O=C1NC(=S)S/C1=C/c1cc(Cl)ccc1Cl	1676570	SPBHHJDGGMEUGS-XBXARRHUSA-N	290.196	3.482	10	40	CGCB	
O=C1CSC(=S)N1c1cc(Cl)cc(Cl)c1	20428788	FFNJJWDEKZZMLE-UHFFFAOYSA-N	278.185	3.358	10	40	CGCB	
CN1C(=O)/C(=C/c2cccc3cccnc23)SC1=S	9419277	OKADXACHXLZMJA-FLIBITNWSA-N	286.381	3.066	10	40	CGCB	
O=C1c2ccccc2C(=O)C1c1nc2ccccc2s1	100934226	XTIDWTPTQSDNTQ-UHFFFAOYSA-N	279.320	3.459	10	40	CGCB	
c1ccc2c(c1)NCC[C@H](c1ccc3c(c1)OCO3)N2	6732217	ODCYKHDOEVDMMH-GFCCVEGCSA-N	268.316	3.384	10	40	CGCB	
CC[C@@H](C)NCc1cc(Br)ccc1O	67799579	BLTROSHJXZEDCH-MRVPVSSYSA-N	258.159	3.043	10	40	CGCB	
CN(Cc1ccc(N(C)C)cc1)C(=O)CC(C)(C)C	58344694	HCXRIVACFYPHLW-UHFFFAOYSA-N	262.397	3.147	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)C1=C1SCCCS1	104728	GFFBAHGKYOTDCD-UHFFFAOYSA-N	290.413	3.491	10	40	CGCB	
Cc1cccc(/C=C/c2cn(C)c3ccccc23)[n+]1C	8739206	OWAHNDHWDLULRW-UHFFFAOYSA-N	263.364	3.482	10	40	CGCB	
COCCNCc1cc(C)n(-c2cc(C)ccc2C)c1C	223667624	JRDIIAJTOHZRAF-UHFFFAOYSA-N	286.419	3.447	10	40	CGCB	
COC(=O)CNc1cc2oc3ccccc3c2cc1OC	11619475	MSAVFBJIOJCDKS-UHFFFAOYSA-N	285.299	3.180	10	40	CGCB	
CCOc1cccc(CNc2ccccc2OC)c1O	19901890	ZJMSIXAUUPAPSY-UHFFFAOYSA-N	273.332	3.412	10	40	CGCB	
Cc1ccc2n1-c1ccccc1CN1C[C@@H](C)O[C@@H]21	225377271	CIMKTQJJPZNYEA-WBMJQRKESA-N	254.333	3.019	10	40	CGCB	
Nc1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)cc1	32157454	VXFSAOWKAFZJMV-UHFFFAOYSA-N	294.276	3.218	10	40	CGCB	in-vitro
COc1cccc(CNc2ccc(C)c(F)c2)c1O	19955911	IGBUQRDUYYUVSZ-UHFFFAOYSA-N	261.296	3.460	10	40	CGCB	
O=C1/C(=C/c2ccc[nH]2)SC(=S)N1c1ccccc1	5374622	SABXODUNSQUTFA-XFXZXTDPSA-N	286.381	3.421	10	40	CGCB	
Oc1ccc(Cl)cc1CNCc1ccc2c(c1)OCO2	20124419	AELUCNOLQHQEBL-UHFFFAOYSA-N	291.734	3.064	10	40	CGCB	
O=C(O)[C@@H]1Nc2c(cccc2C(F)(F)F)[C@H]2C=CC[C@@H]21	4045273	INTFXNLMNVSVFC-VFWDIBGWSA-N	283.249	3.244	10	40	CGCB	
Cc1ccccc1/C=C1\SC(N2CCCCC2)=NC1=O	5748298	NFYLLWQVXYEYOV-KAMYIIQDSA-N	286.400	3.451	10	40	CGCB	
COc1cccc(-n2c(C)cc(/C=C/C(=O)O)c2C)c1	20284678	XVFZDOMLIYWDMS-BQYQJAHWSA-N	271.316	3.201	10	40	CGCB	
CCCn1cc(NCc2ccc(N(C)C)cc2)c(C)n1	256053330	RAAFIISVVCHVJG-UHFFFAOYSA-N	272.396	3.280	10	40	CGCB	
CCN1C(=O)/C(=C\N[C@H]2CCC[C@@H](C)[C@@H]2C)SC1=S	19831989	FAFFKIDFHMLNIM-WHKIYHAZSA-N	298.477	3.122	10	40	CGCB	
CC1(C)OC(=O)C(=Cc2ccc(-c3ccccc3)o2)C(=O)O1	184135	AIHDSZCREPHUBR-UHFFFAOYSA-N	298.294	3.166	10	40	CGCB	biogenic
CN1C(=O)/C(=C/c2cccc(Cl)c2)SC1=S	2053219	YULXLIFCNWICFX-TWGQIWQCSA-N	269.778	3.171	10	40	CGCB	
COc1ccc2c(c1)[C@H](C)CC(C)(C)N2[C@H](C)C(=O)O	260725380	VOVLPQNDCXDISP-GHMZBOCLSA-N	277.364	3.261	10	40	CGCB	
Cc1cccc(/C=C2\SC(NC3CCCC3)=NC2=O)c1	20987437	DMJIDGAZYNMIQY-UVTDQMKNSA-N	286.400	3.498	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1ccc(F)cc1Br	223707826	ZLJPNDZEYQMTCV-UHFFFAOYSA-N	298.155	3.488	10	40	CGCB	
CN(C)c1ccc(-c2nc3ncc(Cl)cc3[nH]2)cc1	16186508	ZVFVCZFMGYYLHN-UHFFFAOYSA-N	272.739	3.344	10	40	CGCB	
CCCc1cc(=O)oc2c(CN3CCCC3)c(O)ccc12	406790	BFVNAFCRUSVXRA-UHFFFAOYSA-N	287.359	3.047	10	40	CGCB	aggregator
CCCCN1C(=O)/C(=C/c2ccco2)SC1=S	1567735	UAJBSGJYNKBQRW-NTMALXAHSA-N	267.375	3.281	10	40	CGCB	
CC(=O)[C@H](/N=N/c1ccccc1)C(=O)Nc1ccccc1	100615248	FPIKNCRVEWBGTD-MJWGMMHASA-N	281.315	3.367	10	40	CGCB	
O=P1(c2ccccc2)CNc2ccccc2NC1	3159562	UWWHQHSYFHVAIW-UHFFFAOYSA-N	258.261	3.128	10	40	CGCB	
CC(C)(C)OC(=O)N1CCC[C@H](Nc2ccccc2N)C1	114489880	SMFPDVZJTKXZMI-LBPRGKRZSA-N	291.395	3.080	10	40	CGCB	
C[C@@H]1CCCN(c2nc(-c3ccc(O)c(O)c3)cs2)C1	40156698	MPLVWAQEWYAANU-SNVBAGLBSA-N	290.388	3.458	10	40	CGCB	
CC(C)(C)OC(=O)N1CCC(Cc2ccc(N)cc2)CC1	19726876	TYSWJDYRGCLWNZ-UHFFFAOYSA-N	290.407	3.458	10	40	CGCB	
CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(N)cc1	19736482	RERDHZNKMMVRQM-MRXNPFEDSA-N	284.359	3.373	10	40	CGCB	
O=C1NC(=S)/C(=C/c2ccccc2Cl)S1	16711865	BTOPTHJGPJTBAT-YVMONPNESA-N	255.751	3.465	10	40	CGCB	
Cc1cc(N)ccc1N1C(=O)c2cccc(Cl)c2C1=O	157618	NVMOTTNYQJUNJD-UHFFFAOYSA-N	286.718	3.031	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1cccc(Br)c1	8701664	IGLGIMWVGFAPHE-UHFFFAOYSA-N	280.165	3.349	10	40	CGCB	
CCN1C(=O)/C(=C/c2ccc(OC)c(F)c2)SC1=S	96891306	DNIKXAMTKBDBGE-XFFZJAGNSA-N	297.376	3.055	10	40	CGCB	
CC(C)(C)OC(=O)NCc1cc(Cl)ccc1O	90636360	IEXNKDQSZTYMTI-UHFFFAOYSA-N	257.717	3.070	10	40	CGCB	
O=C1N[C@H](c2ccc(N3CCCC3)cc2)Nc2ccccc21	4661032	SJASTMMDHWLDBC-QGZVFWFLSA-N	293.370	3.141	10	40	CGCB	
O=S(=O)(O)CNc1ccc(/N=N/c2ccccc2)cc1	4822945	HSISJPSTCSBMGL-FOCLMDBBSA-N	291.332	3.359	10	40	CGCB	
Cc1cc(-c2nnc(S)o2)c(C)n1-c1ccccc1	5659997	PSCIDMGTDHMMNZ-UHFFFAOYSA-N	271.345	3.433	10	40	CGCB	
[N-]=[N+]=NC[C@@H]1Cc2cc(Br)ccc2O1	85539007	XFESZAIQEUJXHD-QMMMGPOBSA-N	254.087	3.063	10	40	CGCB	
COc1ccc2c(c1)C(C)=CC(C)(C)N2[C@H](C)C(=O)O	260714476	CLTLSSVTFQPEIU-LLVKDONJSA-N	275.348	3.170	10	40	CGCB	
O=C(O)[C@@H]1Nc2c(cccc2C(F)(F)F)[C@@H]2C=CC[C@@H]12	13118289	INTFXNLMNVSVFC-LPBBDHJYSA-N	283.249	3.244	10	40	CGCB	
CCCOc1ccc(CN2C[C@H](CN=[N+]=[N-])CC2=O)cc1	2087106520	ADPIDTJGWMYFGU-ZDUSSCGKSA-N	288.351	3.134	10	40	CGCB	
CN(C)c1ccc(CNC(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)cc1	106028698	OGJYZFREDAYTQM-JYJNAYRXSA-N	286.419	3.195	10	40	CGCB	
COc1ccc(OC)c(/N=N\c2c(C)nc(N)nc2C)c1	16930762	YDDRLBNYUUKEEP-HNENSFHCSA-N	287.323	3.108	10	40	CGCB	
CC(=O)N1N=C(c2ccc(O)cc2)C[C@@H]1c1ccccc1	481191	GRBOJIIJKVNESA-QGZVFWFLSA-N	280.327	3.090	10	40	CGCB	
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C/NC(C)(C)C	6054472	GIVWDECLFSZTLA-XNTDXEJSSA-N	285.391	3.298	10	40	CGCB	
O=C1Cc2ccccc2/C(=C/CCO)c2ccccc21	34189126	MNXGUCKNAOWWIX-GDNBJRDFSA-N	264.324	3.240	10	40	CGCB	in-vitro
O=[N+]([O-])c1ccc(N=Nc2ccc(O)c(O)c2)cc1	96068546	DGOZWUSVOBKXNR-UHFFFAOYSA-N	259.221	3.421	10	40	CGCB	
COCCNCc1cc(C)n(-c2ccc(C)cc2)c1C	113704339	NUWPXXSVUYFFGJ-UHFFFAOYSA-N	272.392	3.139	10	40	CGCB	
COc1ccc(CNCc2cc(Cl)ccc2O)cc1	6170441	NTXPOELIFFMUNA-UHFFFAOYSA-N	277.751	3.344	10	40	CGCB	
CCOC(=O)c1nc[nH]c1/N=N/c1ccc(O)cc1C	4817973	JVKAJNRGVLXQQO-WUKNDPDISA-N	274.280	3.016	10	40	CGCB	
CC[C@@H](Oc1ccccc1C)C(=O)Nc1ccc(N)cc1	19736373	RTWLLMKNUQJBBZ-OAHLLOKOSA-N	284.359	3.373	10	40	CGCB	
CCCN1C(=O)/C(=C\c2ccc(C)cc2)C(C(=O)OC)=C1C	409203586	XYVYRZOKQGOZCZ-PTNGSMBKSA-N	299.370	3.078	10	40	CGCB	
CN(C)c1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1	292550	GVIKVHOLUBDIRH-FOWTUZBSSA-N	292.338	3.097	10	40	CGCB	
O=S(=O)(O)c1ccc(/N=N/c2ccccc2)cc1	3845141	AJMNDPOSKIBVGX-BUHFOSPRSA-N	262.290	3.349	10	40	CGCB	in-vitro
CCc1ccc(NC(=S)NCc2ccccn2)cc1	7526130	GYUQNSWTNRQRQQ-UHFFFAOYSA-N	271.389	3.131	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)[C@@H]1/N=N/c1ccc(N)cc1	100498717	KCOBQGBIGCVBCR-AMGRQBIBSA-N	293.330	3.144	10	40	CGCB	
O=C(O)[C@@H]1Nc2ccc3ccccc3c2[C@@H]2C=CC[C@H]12	4718481	GLXGRTQDOFCAAZ-DVOMOZLQSA-N	265.312	3.378	10	40	CGCB	
Cc1cc(-c2csc(N)n2)c(C)n1-c1ccccn1	9469161	KGQGOAUJURQOJD-UHFFFAOYSA-N	270.361	3.195	10	40	CGCB	
Cc1ccc(C)n1[C@@H](CC(=O)O)c1ccc([N+](=O)[O-])cc1	8925727	WAXRNUVGDLQRDQ-AWEZNQCLSA-N	288.303	3.077	10	40	CGCB	
C[C@@H](NC(=O)C1CC1)c1ccc(N2CCCCC2)cc1	225384706	UDXIPJRMURWDTN-CYBMUJFWSA-N	272.392	3.264	10	40	CGCB	
CCCNC(=O)c1cc(C)n(-c2cccc(OC)c2)c1C	32796445	FJUWTEBIEZWQQY-UHFFFAOYSA-N	286.375	3.243	10	40	CGCB	
O=c1oc2ccccc2c2oc3cc(O)c(O)cc3c12	4827176	RPTGHFLVJUHWET-UHFFFAOYSA-N	268.224	3.104	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1ccccc1OC(C)C	223710968	MJFGOKKGQVEXIQ-UHFFFAOYSA-N	259.349	3.374	10	40	CGCB	
O=[N+]([O-])c1ccc(O)c(CN[C@@H]2CCCc3occc32)c1	89773132	RLCLCLRQPYKQNC-CYBMUJFWSA-N	288.303	3.061	10	40	CGCB	
CC(C)N1C(=O)/C(=C/c2cccs2)SC1=S	5563331	PDIVOXNKNPHDHM-TWGQIWQCSA-N	269.416	3.358	10	40	CGCB	
CC(=O)N1c2cc(CN(C)C)c(O)cc2C(C)=CC1(C)C	95115708	QEFCWRBEXITVFE-UHFFFAOYSA-N	288.391	3.002	10	40	CGCB	
Cc1cc(CO)c(C)n1-c1ccc(Cl)cc1F	223706952	ULZYTIIROLAMPV-UHFFFAOYSA-N	253.704	3.379	10	40	CGCB	
O=C(/C=C/c1ccc(O)c(O)c1)OC/C=C/c1ccccc1	40934008	GRZQNEYQRVPNRY-WUZDHUPESA-N	296.322	3.368	10	40	CGCB	biogenic
CN1C(=O)[C@](N=[N+]=[N-])(c2ccccc2)C(=O)c2ccccc21	100931190	VDNFDANQQGAZLW-INIZCTEOSA-N	292.298	3.052	10	40	CGCB	
CCCCCCN1CCN(c2ccc(OC)cc2)CC1	4054444	BMANVZDJHFPLLJ-UHFFFAOYSA-N	276.424	3.398	10	40	CGCB	
CN(Cc1ccc(N2CCCCC2)cc1)Cc1cnn(C)c1	71123905	HENMNAFUYSPPTL-UHFFFAOYSA-N	298.434	3.042	10	40	CGCB	
[N-]=[N+]=NCCCCCCN1C(=O)c2ccccc2C1=O	217538397	LXOVIYQPUZUVHT-UHFFFAOYSA-N	272.308	3.153	10	40	CGCB	
CC[C@H](NC[C@](C)(O)c1ccc(C)o1)c1ccccc1O	156020524	UDBBNFNZRFGXFM-YOEHRIQHSA-N	289.375	3.242	10	40	CGCB	
Cc1ccc(N2C(=O)N=C(O)/C(=C\c3ccoc3)C2=O)cc1	9088536	SBMGYJWFXRUVER-MDWZMJQESA-N	296.282	3.095	10	40	CGCB	
O=C1N=C(N2CCCCC2)S/C1=C\c1cccc(F)c1	7701128	WPQGVIMTPIMOAP-RAXLEYEMSA-N	290.363	3.282	10	40	CGCB	
COC(=O)[C@@H](Sc1nccs1)c1ccc(F)cc1	96409774	SAILMWAVTIZSTD-JTQLQIEISA-N	283.349	3.289	10	40	CGCB	
Cc1cc(/C=C2\C(=O)Nc3ccccc32)c(C)n1C	479304	OUBJQPFWUNHLKB-ZROIWOOFSA-N	252.317	3.135	10	40	CGCB	
CCCNC(=O)N[C@H](C)c1ccc(N2CCCCC2)cc1	225774677	ALDGMLVFDLBSFO-CQSZACIVSA-N	289.423	3.447	10	40	CGCB	
CC[C@@H](NC[C@](C)(O)c1ccc(C)o1)c1ccccc1O	156020641	UDBBNFNZRFGXFM-PBHICJAKSA-N	289.375	3.242	10	40	CGCB	
Nc1ccc(Cc2nc3cc(Cl)cnc3o2)cc1	78406927	OAROSPRYTAJVJQ-UHFFFAOYSA-N	259.696	3.049	10	40	CGCB	
CN(C(=O)OC(C)(C)C)[C@H](CN=[N+]=[N-])C[C@H]1CCCOC1	88365531	INMIZOMGSOEPIT-NEPJUHHUSA-N	298.387	3.349	10	40	CGCB	
Nc1c(C(=O)O)sc2nc3c(cc12)CCCCCC3	19798272	HQLFUXBZFRBIKP-UHFFFAOYSA-N	276.361	3.236	10	40	CGCB	
CCN(CC)c1ccc(CNC(=O)Cc2ccccc2)cc1	193745420	MHPMLYQEUUJALW-UHFFFAOYSA-N	296.414	3.392	10	40	CGCB	
Cc1cc2n(n1)[C@H](c1cccc(O)c1O)Nc1ccccc1-2	817707	MJBQIFVKUPOKBC-QGZVFWFLSA-N	293.326	3.242	10	40	CGCB	
COc1cccc(CNc2cc(F)ccc2F)c1O	19907831	HDTXTZSXURERIM-UHFFFAOYSA-N	265.259	3.291	10	40	CGCB	
COC(=O)c1sc2nc3cc(C)cc(C)c3cc2c1N	412210	VVFMTYIHPUJGHM-UHFFFAOYSA-N	286.356	3.435	10	40	CGCB	
COc1ccc(Cl)cc1-n1c(C)cc(CO)c1C	8701604	BJXRMHKXEQOBJA-UHFFFAOYSA-N	265.740	3.248	10	40	CGCB	
Cn1ccc([C@H]2CCCCCN2Cc2ccccc2O)n1	19291095	YLYYUPBHSHWQHM-MRXNPFEDSA-N	285.391	3.243	10	40	CGCB	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\NCC(C)C	103452076	MLEKZXOCYUKQHO-ZROIWOOFSA-N	291.782	3.192	10	40	CGCB	
CC[C@](O)(CN=[N+]=[N-])[C@H]1CCCN(C(=O)OC(C)(C)C)C1	72208076	QWYBGDWHCMYWTQ-FZMZJTMJSA-N	298.387	3.085	10	40	CGCB	
CC(C)(C)N1C(=O)/C(=C/c2cccnc2)SC1=S	5372328	CZPLZTMEQOQWBR-YFHOEESVSA-N	278.402	3.081	10	40	CGCB	
Cc1cc(N2CCCCC2)nc(Nc2ccc(N)cc2)n1	206578592	RXNZBTOLGOGQMD-UHFFFAOYSA-N	283.379	3.101	10	40	CGCB	
Cc1ccc(C)n1-c1ccc(C(=O)NCC(F)(F)F)cc1	3456333	BSZRBUALIRYXHV-UHFFFAOYSA-N	296.292	3.386	10	40	CGCB	
Cc1cc2n(n1)[C@@H](c1ccc(O)c(O)c1)Nc1ccccc1-2	817643	WWYSQOTZCWGEHL-KRWDZBQOSA-N	293.326	3.242	10	40	CGCB	
Cc1ccc2n1-c1ccccc1CN1CCS[C@@H]21	225377048	SOHKCAVTOIDYPM-HNNXBMFYSA-N	256.374	3.347	10	40	CGCB	
CCOc1ccc(N2Cc3ccc(C(=O)OC)cc3C2)cc1	408729438	ZUKLHYSMKYQWPY-UHFFFAOYSA-N	297.354	3.392	10	40	CGCB	
CNc1ccc(/N=N\c2cc[n+]([O-])cc2C)cc1C	18010927	BVJQSCJFZZKOAF-MSUUIHNZSA-N	256.309	3.394	10	40	CGCB	
Cc1cccc2cc3c(N)c(C(=O)O)sc3nc12	19236735	WSUPKBPZYXAOIX-UHFFFAOYSA-N	258.302	3.038	10	40	CGCB	
CCC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccco1	11692698	YPCDDZGNSUBAGZ-CYBMUJFWSA-N	284.315	3.073	10	40	CGCB	
CC[C@H](Oc1cccc(C)c1)C(=O)Nc1ccc(N)cc1	19736513	SUQUSXWQATUYDJ-INIZCTEOSA-N	284.359	3.373	10	40	CGCB	
CCN1C(=O)/C(=C/c2ccc(F)cc2F)SC1=S	42912867	MDZGLNCERUZQCS-YHYXMXQVSA-N	285.340	3.186	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1ccc(O)cc1	100040489	XVHNWGXLOQKKOI-WJDWOHSUSA-N	293.326	3.111	10	40	CGCB	
CC[C@@H](NC(=O)c1cccc(COC)c1)c1ccccc1O	89947923	JXVZMABDIOHPDP-MRXNPFEDSA-N	299.370	3.420	10	40	CGCB	
O=C1N[C@@H](c2ccc(N3CCCC3)cc2)Nc2ccccc21	381981	SJASTMMDHWLDBC-KRWDZBQOSA-N	293.370	3.141	10	40	CGCB	
COC(=O)c1ccc(NCc2cc(Cl)ccc2O)cc1	37307578	CMVPPKFGLUSYRY-UHFFFAOYSA-N	291.734	3.444	10	40	CGCB	
COc1ccc(O)c(CN2CC3CCC(CC3)C2)c1	1615851	VAMWGLGPDWSEBU-UHFFFAOYSA-N	261.365	3.023	10	40	CGCB	
O=C1[C@@H](Sc2nccs2)CCN1c1ccccc1F	71899881	KAYHROMGMXLXTO-NSHDSACASA-N	294.376	3.180	10	40	CGCB	
CC1=NN(c2ccc(Cl)cc2)C(=O)/C1=C\NC(C)(C)C	6200268	JLGGAPPOCMLOIA-LCYFTJDESA-N	291.782	3.335	10	40	CGCB	
CCCNC(=O)NCc1ccc(N2CCC[C@@H](C)C2)cc1	225774989	KFJZJORGSIIEDQ-CQSZACIVSA-N	289.423	3.132	10	40	CGCB	
CC[C@@H](NC[C@@](C)(O)c1ccc(C)o1)c1ccccc1O	156020875	UDBBNFNZRFGXFM-RHSMWYFYSA-N	289.375	3.242	10	40	CGCB	
Cc1ccc(S(=O)(=O)/N=N/C2CCSCC2)cc1	385847	YMOPMMNHVAHVCM-BUHFOSPRSA-N	284.406	3.032	10	40	CGCB	
COc1ccc(C2=C/C(=C\c3ccco3)C(=O)O2)cc1	33294201	GRAZASYNHPVKMP-FMIVXFBMSA-N	268.268	3.270	10	40	CGCB	
CN(C)c1ccc(-c2nc3cc([N+](=O)[O-])ccc3o2)cc1	144002126	DPPDQZCSVAGNLI-UHFFFAOYSA-N	283.287	3.469	10	40	CGCB	
CC(C)Oc1ccccc1/C=C1/SC(=S)N(C)C1=O	255695015	RLJFDYPTMGRGSN-XYOKQWHBSA-N	293.413	3.305	10	40	CGCB	
CCOc1nc(N)nc(C)c1/N=N/c1ccc(C)cc1	17141827	AOGFXNDNYNFVSL-VHEBQXMUSA-N	271.324	3.490	10	40	CGCB	
COCCNCc1cc(C)n(-c2cc(C)cc(C)c2)c1C	223668822	LSKADCQVGUXRNL-UHFFFAOYSA-N	286.419	3.447	10	40	CGCB	
COC(=O)c1sc2ncc3c(c2c1N)CCCCCC3	13208381	PJZDQJNILRFBQM-UHFFFAOYSA-N	290.388	3.324	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\N(C)c1ccccc1	18059218	ZPGQXSHLPFYVMQ-LGMDPLHJSA-N	291.354	3.429	10	40	CGCB	
COc1cccc(CNc2cc(F)cc(F)c2)c1O	19961871	JMUUAGBHRZNBGU-UHFFFAOYSA-N	265.259	3.291	10	40	CGCB	
Cc1c[n+](C)ccc1/C=C/c1ccc(N(C)C)cc1	115132	LQRSLYVMTJJESS-UHFFFAOYSA-N	253.369	3.056	10	40	CGCB	
CCOc1ccc(N2COc3cc4c(cc3C2)OCO4)cc1	427598	WVEVBPTUXRFSML-UHFFFAOYSA-N	299.326	3.171	10	40	CGCB	
C[n+]1ccccc1/C=C/c1c[nH]nc1-c1cccs1	4906747	QUNMCLWTMVSHGC-UHFFFAOYSA-O	268.365	3.133	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N)cc1	103378985	NRKNTKKJXRDCRN-LFIBNONCSA-N	277.327	3.075	10	40	CGCB	
CCCC(=O)NCc1ccc(N2CCCCC2)cc1	49740463	HRYSJPMWWAJDCI-UHFFFAOYSA-N	260.381	3.093	10	40	CGCB	
Cc1nc(Cl)cc(NCc2ccc(N(C)C)cc2)n1	58428339	AZTKBERVZHCMJY-UHFFFAOYSA-N	276.771	3.117	10	40	CGCB	
Cc1ccc(C)n1-c1ncccc1C1=NCCCC1	72216833	QGDNAJGMXPCIKS-UHFFFAOYSA-N	253.349	3.462	10	40	CGCB	
CCc1ccc(-n2c(C)cc(C(=O)OC)c2C)cc1	223708368	MCBZJEHJUPMYNX-UHFFFAOYSA-N	257.333	3.443	10	40	CGCB	
COc1ccccc1CN1CCOc2cc(N(C)C)ccc21	97143325	GSRWUDMYEATPQO-UHFFFAOYSA-N	298.386	3.160	10	40	CGCB	
Nc1ccc(CCC(=O)Nc2ccccc2Cl)cc1	20186740	GLJXEGOOCGRMOL-UHFFFAOYSA-N	274.751	3.494	10	40	CGCB	
C[C@@H](Nc1c2ccccc2nc2ccccc12)C(=O)O	5576816	RCZYELJPFQVDCP-SNVBAGLBSA-N	266.300	3.273	10	40	CGCB	
COc1ccc(O)c([C@H](C)NCc2ccsc2)c1	63152123	ZKYRTVFHRWFTSY-JTQLQIEISA-N	263.362	3.313	10	40	CGCB	
C[C@]12CC[C@@H]3c4cc(O)c(O)cc4CC[C@@H]3[C@H]1CC[C@@H]2O	402936	DILDHNKDVHLEQB-BNUJBRHBSA-N	288.387	3.315	10	40	CGCB	biogenic
CN(C)c1ccc(CNCCc2ccccc2F)cc1	34855743	RFIQERAJKZDCKM-UHFFFAOYSA-N	272.367	3.224	10	40	CGCB	
CC[C@](O)(CN=[N+]=[N-])[C@H]1CCCCN1C(=O)OC(C)(C)C	72208025	HSUGKELPEPFCEK-RISCZKNCSA-N	298.387	3.227	10	40	CGCB	
Nc1ccc(NC(=O)c2cccc(Br)c2)cc1	19516934	HWESSPFRUYTKNM-UHFFFAOYSA-N	291.148	3.284	10	40	CGCB	
Cc1cc(C=O)c(C)n1-c1ccc([N+](=O)[O-])cc1Cl	8733465	WGXBMOZYUJKXIM-UHFFFAOYSA-N	278.695	3.468	10	40	CGCB	
Cc1sc(/N=N/c2ccc(N(C)C)cc2)[n+]([O-])c1C	17993870	NIXOOBUERJJUAE-CCEZHUSRSA-N	276.365	3.480	10	40	CGCB	
CCc1cccc2c(/C=C3\SC(=S)NC3=O)c[nH]c12	14129552	JJYNVEFQMFDLOV-WDZFZDKYSA-N	288.397	3.219	10	40	CGCB	
CCN(CC)c1ccc(CNC(=O)c2ccccc2)cc1	223463243	VYDJVSJEZUVWER-UHFFFAOYSA-N	282.387	3.463	10	40	CGCB	
CN(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1	423337	MPTKPCRRQZIYSZ-UHFFFAOYSA-N	280.375	3.251	10	40	CGCB	
CC(C)(C)c1cnc(SCC(=O)N2CCCC2)s1	96469816	KNKQDLXRYRZODS-UHFFFAOYSA-N	284.450	3.155	10	40	CGCB	
CCn1ncc(/C=C2/C(=O)N(c3ccccc3)N=C2C)c1C	6490020	QQUSVJGTDSDUIJ-MHWRWJLKSA-N	294.358	3.018	10	40	CGCB	
CCN(Cc1ccc(N(C)C)cc1)C[C@@H]1CCO[C@H](C)C1	95466181	HLXLETNLSSFQGV-NVXWUHKLSA-N	290.451	3.390	10	40	CGCB	
CCN1C(=O)/C(=C/c2ccc(C)c(OC)c2)SC1=S	298665512	KKKQXUNWYLUWIO-WQLSENKSSA-N	293.413	3.225	10	40	CGCB	
CN(C)c1ccc(/C=C\[C@@H](O)c2ccccc2)cc1	8579976	UTEGROOMJASZAW-OJNOIJSXSA-N	253.345	3.499	10	40	CGCB	
Cc1cc(C)c(NC(=O)Cc2ccc(N)cc2)c(C)c1	19282297	XUECANVFZBMKLD-UHFFFAOYSA-N	268.360	3.375	10	40	CGCB	
CN(C)c1ccc(CN(Cc2cccnc2)C2CC2)cc1	71867501	UTAWGLHMIQVULH-UHFFFAOYSA-N	281.403	3.312	10	40	CGCB	
O=C1CS[C@H](c2ccccc2O)N1c1ccccc1F	32598136	CGNKBOWZASSEEM-OAHLLOKOSA-N	289.331	3.310	10	40	CGCB	
CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1ccccc1	568561	XLVDPNHFWHVQSM-MRXNPFEDSA-N	280.327	3.090	10	40	CGCB	
O=C(O)[C@@H]1Nc2c(F)cc(Cl)cc2[C@H]2C=CC[C@@H]21	35534011	YVQNSJGKZSADBP-YVZVNANGSA-N	267.687	3.018	10	40	CGCB	
O=c1cc(CSc2nccs2)c2ccc(O)cc2o1	45336828	JZNBXIJUZHMHBS-UHFFFAOYSA-N	291.353	3.247	10	40	CGCB	
C[C@H]1CN(Cc2cc(Cl)c3ccccc3c2O)CCO1	12883439	JDDZALYTKKTXTH-NSHDSACASA-N	291.778	3.420	10	40	CGCB	
COCCNCc1cc(C)n(-c2ccc(Cl)cc2)c1C	223671716	PBQZEWALZQLMFE-UHFFFAOYSA-N	292.810	3.484	10	40	CGCB	
O=C1N=C(N2CCCCC2)S/C1=C/c1cccs1	40976	GSZMJCGZXNPMRE-PKNBQFBNSA-N	278.402	3.204	10	40	CGCB	
COc1cc(NCc2cccc(OC)c2O)cc(OC)c1	19909559	PMTAOWLSIFWTTO-UHFFFAOYSA-N	289.331	3.030	10	40	CGCB	
Cc1ccc(/C=C2/SC(NC3CCCC3)=NC2=O)cc1	96295729	CPLJOMGZTSKMDY-GXDHUFHOSA-N	286.400	3.498	10	40	CGCB	
O=C(O)c1ccccc1/N=N/Nc1ccccc1[N+](=O)[O-]	5080964	JBFMKQSIRRSZNJ-UHFFFAOYSA-N	286.247	3.404	10	40	CGCB	
C[C@@H](N)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1	15019953	XJVHABBENGKDKR-MRXNPFEDSA-N	295.430	3.029	10	40	CGCB	
Oc1cc2c(cc1CN1CCc3ccccc3C1)CCC2	6208947	UMJOKIBAVAVXBZ-UHFFFAOYSA-N	279.383	3.439	10	40	CGCB	
CCC(O)(CC)C(=O)/N=N/c1c(O)n(C)c2ccccc12	4553228	OUUKJLIYXOSGGX-WUKNDPDISA-N	289.335	3.045	10	40	CGCB	
Oc1ccc(Cl)cc1[C@@H]1CC(c2ccccc2)=NN1	568232	FHFUPWMGUCNDKN-AWEZNQCLSA-N	272.735	3.484	10	40	CGCB	
CC(C)c1ccc([C@H]2NCCc3cc(O)c(O)cc32)cc1	3731846	RKEKBYDFKDJQLQ-GOSISDBHSA-N	283.371	3.456	10	40	CGCB	
O=C1CSC(=S)N1c1cccc(C(F)(F)F)c1	1465866	MRDJXDJVVCNDND-UHFFFAOYSA-N	277.292	3.070	10	40	CGCB	
[N-]=[N+]=N[C@]1(Cc2ccccc2)C(=O)Nc2ccccc2C1=O	73371704	MONWJSWEYRPIFC-INIZCTEOSA-N	292.298	3.113	10	40	CGCB	
COc1cccc(NC(=O)CCSc2nccs2)c1	96480739	OBTJDULJLMLYJA-UHFFFAOYSA-N	294.401	3.273	10	40	CGCB	
CC1=NNC(=O)/C1=C/Nc1ccc(Oc2ccccc2)cc1	100151371	CEFYGSWULROWJK-LFIBNONCSA-N	293.326	3.280	10	40	CGCB	
COC[C@H](NCc1ccc2c(c1)CCO2)c1ccc(C)o1	80237335	KCXZTYRYWKINBA-HNNXBMFYSA-N	287.359	3.000	10	40	CGCB	
CN(C)c1ccc(CNC(=O)CCC2CCCC2)cc1	8170779	IQTCAAYWBUJWJE-UHFFFAOYSA-N	274.408	3.339	10	40	CGCB	
Cc1ccc2c(c1Cl)C(=O)c1ccccc1C2=O	3875848	NMFBXBSNLQNQKL-UHFFFAOYSA-N	256.688	3.424	10	40	CGCB	
COc1cccc(CNCc2ccc(F)c(Cl)c2)c1O	40477127	MZJQEYLNXBNNEV-UHFFFAOYSA-N	295.741	3.483	10	40	CGCB	
CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1cccc(F)c1	95116072	DGPDMIMKXHUKPI-MRXNPFEDSA-N	298.317	3.229	10	40	CGCB	
CCOC(=O)c1sc2ncc3c(c2c1N)C[C@@H](C)CC3	16683018	CJIFCJNOMIXUKX-QMMMGPOBSA-N	290.388	3.180	10	40	CGCB	
Cc1ccc(C)n1-c1ccc(C(=O)NC[C@@H]2CCCO2)cc1	194156	DHEPPVNJDMMDEU-KRWDZBQOSA-N	298.386	3.003	10	40	CGCB	
CN(C)c1ccc(CNC(=O)C[C@H]2C[C@H]3CC[C@H]2C3)cc1	106028700	OGJYZFREDAYTQM-HRCADAONSA-N	286.419	3.195	10	40	CGCB	
Cc1ccc(C2=C/C(=C\c3ccc([N+](=O)[O-])o3)C(=O)O2)cc1	409053991	PNUFCTRGTSOUFY-XYOKQWHBSA-N	297.266	3.478	10	40	CGCB	
Cc1cc2c(c3ncccc13)C(=O)c1ccccc1C2=O	8733112	MFAIHOFTYDWSAO-UHFFFAOYSA-N	273.291	3.319	10	40	CGCB	
O=C(O)[C@@H]1Nc2c(cccc2C(F)(F)F)[C@H]2C=CC[C@H]21	51783	INTFXNLMNVSVFC-JWKOBGCHSA-N	283.249	3.244	10	40	CGCB	
Cc1ccc(O)c(CN(C)Cc2cc(C)ccc2O)c1	1760403	PYTRMEMFWBKJEC-UHFFFAOYSA-N	271.360	3.347	10	40	CGCB	
Nc1ccc(Oc2ncccc2C(F)(F)F)cc1	20357558	HFZANJHHMCRQBX-UHFFFAOYSA-N	254.211	3.475	10	40	CGCB	
CCN1CCCc2cc(/C=C/c3cc[n+](C)cc3)ccc21	4932928	MKABZOSFARTGPW-UHFFFAOYSA-N	279.407	3.454	10	40	CGCB	
CC[C@@H](N[C@H](CO)Cc1ccccc1)c1ccccc1O	63218194	USERLRLQKMLPBQ-DOTOQJQBSA-N	285.387	3.037	10	40	CGCB	
C[C@H]1C[C@@H]2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1	5159306	ADPVUBKUMMKOKD-PEYYIBSZSA-N	254.377	3.158	10	40	CGCB	
Nc1nn(-c2ccccc2)c(N)c1/N=N\c1ccccc1	102699527	JDBSGKGTKLQVEM-HNENSFHCSA-N	278.319	3.452	10	40	CGCB	
CCN1C(=O)/C(=C\Nc2cccc(C)c2)SC1=S	13286496	QTAUUTNOQZRYCR-DHZHZOJOSA-N	278.402	3.129	10	40	CGCB	
Cc1noc(/C=C\c2ccc(N(C)C)cc2)c1[N+](=O)[O-]	107783969	VXHHCTHTWFERTL-TWGQIWQCSA-N	273.292	3.128	10	40	CGCB	
CCOC(=O)c1ccc(COc2ccc(N)cc2)cc1	31897244	VGWOGPMQVAQAIB-UHFFFAOYSA-N	271.316	3.025	10	40	CGCB	
CCNC(=O)N(Cc1ccccc1O)C1CCCCC1	70039671	MBNDYYVCACZJDO-UHFFFAOYSA-N	276.380	3.256	10	40	CGCB	
CCOc1ccc2c(c1)[C@H](C)CC(C)(C)N2CC(=O)OC	223828417	DMHWVZKNNATRAG-GFCCVEGCSA-N	291.391	3.351	10	40	CGCB	
Cc1ccccc1-c1nnc(Cc2ccc(N)cc2)o1	19771860	NGYPYPWNZJVKIX-UHFFFAOYSA-N	265.316	3.218	10	40	CGCB	
Nc1ccc(Oc2cccc(C(F)(F)F)n2)cc1	20357559	YNPMQPSYJQNRCD-UHFFFAOYSA-N	254.211	3.475	10	40	CGCB	in-vitro
CCCN1C(=O)/C(=C/c2ccccc2O)SC1=S	9188410	FGBNZJVAWZMHMN-FLIBITNWSA-N	279.386	3.003	10	40	CGCB	
CN(C)c1ccc(/C=C2\OC(=O)c3cc(N)ccc32)cc1	5333963	KDMWDDHBYFWCBG-SXGWCWSVSA-N	280.327	3.003	10	40	CGCB	
CC(=O)N1N=C(c2ccccc2O)C[C@@H]1c1cccc(C)c1	13819928	WNFAZZZMOIMFAE-QGZVFWFLSA-N	294.354	3.398	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C/c1ccc(N(C)C)o1	408902740	QTXHTEVTQYHRFX-RVDMUPIBSA-N	295.342	3.152	10	40	CGCB	
O=C1/C(=C/c2ccc[nH]2)SC(=S)N1C1CCCC1	5374617	FTUVDOGBBABHGV-FLIBITNWSA-N	278.402	3.159	10	40	CGCB	
COc1cc(N)c(N2CCC(C)CC2)c(Cl)c1	45886272	HZCCHHOLHSHYAU-UHFFFAOYSA-N	254.761	3.167	10	40	CGCB	
COc1ccc(NCc2ccccc2O)c(OC)c1	19903371	RMIDWSAGEPDGNB-UHFFFAOYSA-N	259.305	3.022	10	40	CGCB	
Cc1ccc(-c2nc(Cc3ccc(N)cc3)no2)cc1	217684878	QNBCAKYQNFVAMF-UHFFFAOYSA-N	265.316	3.218	10	40	CGCB	
O=C1OC(c2ccccc2)=C/C1=C\c1ccccc1O	17022826	AFWBUFRBKPNROF-GXDHUFHOSA-N	264.280	3.374	10	40	CGCB	
COc1ccc(N(C)C2CCCCC2)c([N+](=O)[O-])c1	216772594	UAVBQHXQWFSAAH-UHFFFAOYSA-N	264.325	3.372	10	40	CGCB	
COc1ccccc1CNc1ccc2c(c1)ncn2C	170024	OUIJQPWLWORNHX-UHFFFAOYSA-N	267.332	3.194	10	40	CGCB	
O=C(Nc1ccc(/N=N\c2ccccc2)cc1)c1nc[nH]n1	100563907	UPULZJHFIZRYQL-VXPUYCOJSA-N	292.302	3.472	10	40	CGCB	
CC1=NN(c2ccc(F)cc2)C(=O)/C1=C(/C)NCC(C)C	103916185	PKBUHXDQJCHGFX-PTNGSMBKSA-N	289.354	3.068	10	40	CGCB	
O=C(/N=N\c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O	104072918	CPPLHMUZFBBMNN-JGWKNBOWSA-N	297.314	3.176	10	40	CGCB	
CCCCN(CCCC)C(=O)Cc1ccc(N)cc1	20484411	ZDRYJLCQQFTZLW-UHFFFAOYSA-N	262.397	3.240	10	40	CGCB	
Nc1ccc(/N=N/c2ccc(Br)cn2)c(N)c1	100312573	XHJGETUGTPYUKU-WUKNDPDISA-N	292.140	3.424	10	40	CGCB	
CCCCOc1ccc(/N=N\c2ccc(N)nc2N)cn1	100365951	WAWDOEHEAULMGC-VXPUYCOJSA-N	286.339	3.235	10	40	CGCB	
CCCN1C(=O)c2ccccc2N[C@@H]1c1ccc(O)c(O)c1	7886393	KWSFCRPUMKHJEP-INIZCTEOSA-N	298.342	3.074	10	40	CGCB	
COc1cc(N)c(N2CCCC[C@@H]2C)c(Br)c1	45886260	QOPYPTMWECSUIQ-VIFPVBQESA-N	299.212	3.419	10	40	CGCB	
CCCNC(=O)NCc1ccc(N2CCC[C@H](C)C2)cc1	260801652	KFJZJORGSIIEDQ-AWEZNQCLSA-N	289.423	3.132	10	40	CGCB	
CN1C(=O)/C(=C/Nc2ccc(Cl)cc2)SC1=S	618254193	NTBPLGSDYOVSCT-TWGQIWQCSA-N	284.793	3.083	10	40	CGCB	
CC1=CC2=NC(=O)/C(=C/c3ccc(C(C)C)cc3)C(=N)N2O1	4481333	GVVUOWQPOLQJNB-KYZCRKBBSA-N	295.342	3.260	10	40	CGCB	
Cc1cc(/N=N\c2ccc(C(=O)O)cc2)c(N)cc1N	104366278	UTXYSINXDDCJGR-ZCXUNETKSA-N	270.292	3.273	10	40	CGCB	
Cc1ccc(C)n1-c1ccccc1SCC(=O)O	8701913	FAAGTYLJUBYGSS-UHFFFAOYSA-N	261.346	3.271	10	40	CGCB	
CN(C)c1ccc(CNc2nc3ccccc3n2C)cc1	804342	QOXIBHHKJUEFJA-UHFFFAOYSA-N	280.375	3.251	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccc(C#N)cc1	13463996	UMUQTYNOUWQGNJ-BOPFTXTBSA-N	287.322	3.364	10	40	CGCB	
O=[N+]([O-])c1ccc(/N=N/c2c(O)cccc2O)cc1	110341834	LVUCZYAMWVKQTA-BUHFOSPRSA-N	259.221	3.421	10	40	CGCB	
Cc1ccc(C)n1-c1ccc([C@H]2CCCCN2C=O)cn1	72216795	WEGYSSNPARTKDN-MRXNPFEDSA-N	283.375	3.173	10	40	CGCB	
O=Cc1cc(/N=N\c2ccc(C(=O)O)cc2)ccc1O	100444184	GGNYTUKTKFDKNE-NXVVXOECSA-N	270.244	3.318	10	40	CGCB	
Cc1ccccc1-c1nc(Cc2ccc(N)cc2)no1	217690262	ZJXBUQOSPYCXBF-UHFFFAOYSA-N	265.316	3.218	10	40	CGCB	
Nc1ccc(Nc2ccc(C(F)(F)F)cn2)cc1	19488567	NEVVRQKTVWEESL-UHFFFAOYSA-N	253.227	3.426	10	40	CGCB	in-vitro
Nc1ccc(N2CCn3c(nc4cccc(Cl)c43)C2)cc1	12375023	NFBBPNIDPKZTIX-UHFFFAOYSA-N	298.777	3.292	10	40	CGCB	
CN1C(=O)/C(=C\c2cccc3cccnc23)SC1=S	13014207	OKADXACHXLZMJA-DHZHZOJOSA-N	286.381	3.066	10	40	CGCB	
Nc1ccc(Nc2nc(-c3cccc(Cl)c3)n[nH]2)cc1	59843800	IXUNNSJZQGSPLY-UHFFFAOYSA-N	285.738	3.451	10	40	CGCB	
CC(C)N1C(=O)S/C(=C\c2ccc(N(C)C)cc2)C1=O	6025956	YQSTXMQYAJYTOU-LCYFTJDESA-N	290.388	3.197	10	40	CGCB	
O=C1Nc2ccccc2/C1=C/c1c[nH]c2ncccc12	40310084	DYDCDWVYRSJCRI-JYRVWZFOSA-N	261.284	3.056	10	40	CGCB	biogenic
Cc1ccc(C)n1-c1ccc(C(=O)NC[C@H]2CCCO2)cc1	194152	DHEPPVNJDMMDEU-QGZVFWFLSA-N	298.386	3.003	10	40	CGCB	
C[C@H](NCc1ccc2c(c1)CCO2)c1ccc2c(c1)OCO2	43288561	MMHKVOIOJDBLCR-LBPRGKRZSA-N	297.354	3.201	10	40	CGCB	
CCc1ccccc1-n1c(C)cc(C(=O)OC)c1C	223708187	FTIGECYZJBEMKX-UHFFFAOYSA-N	257.333	3.443	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C(/C)NCc1ccco1	103916427	CWRKQUXAELDLPG-VBKFSLOCSA-N	295.342	3.066	10	40	CGCB	
O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc(Cl)cc1	58866038	JUWWZGJOYHXUKT-UHFFFAOYSA-N	292.718	3.094	10	40	CGCB	
O=[N+]([O-])c1cccc(CSc2nccs2)c1	64660840	UPUUBPVVPFOQEM-UHFFFAOYSA-N	252.320	3.344	10	40	CGCB	
CC(=O)N1CCC[C@@H]1c1cccnc1-n1c(C)ccc1C	72216816	IAKPNBWXGQRMCR-MRXNPFEDSA-N	283.375	3.173	10	40	CGCB	
Cc1ccc(Cl)cc1NC(=O)COc1ccc(N)cc1	31896046	CGCCTCGPVZMCLQ-UHFFFAOYSA-N	290.750	3.248	10	40	CGCB	
CN(C)c1ccc(/C=C/[C@H](O)c2ccccc2)cc1	1666871	UTEGROOMJASZAW-RTGRKSDTSA-N	253.345	3.499	10	40	CGCB	
O=C(/N=N/c1ccccc1)N[C@@H](Cc1ccccc1)C(=O)O	17379159	CPPLHMUZFBBMNN-HLAUDOPJSA-N	297.314	3.176	10	40	CGCB	
CC(=C\c1ccccc1)/C=C1/SC(=S)N(C)C1=O	13546263	NAMJNUNGERIUIX-AXDLQRQNSA-N	275.398	3.464	10	40	CGCB	
Nc1ccc(Cc2noc(-c3cccc(F)c3)n2)cc1	217687749	OCZLSDCDPYVQOG-UHFFFAOYSA-N	269.279	3.049	10	40	CGCB	
Cc1c(Cl)cccc1NC(=O)Cc1ccc(N)cc1	19274447	YXKLMNUZMSQYQL-UHFFFAOYSA-N	274.751	3.412	10	40	CGCB	
Cc1ccc(NC[C@H]2CNc3ccccc3N2)cc1	1713105	GEGCIRNHHQBIJJ-AWEZNQCLSA-N	253.349	3.313	10	40	CGCB	
CC(C)N(Cc1ccc(N)cc1)C[C@H]1CCCCO1	36231147	KMSRLKVYONMKLC-MRXNPFEDSA-N	262.397	3.048	10	40	CGCB	in-vitro
Cc1cc(=O)c2cc(Cc3ccc(N)cc3)ccc2[nH]1	8627498	BGKGUOAITIJHSJ-UHFFFAOYSA-N	264.328	3.010	10	40	CGCB	
Cc1cccc(C)c1NC(=O)Cc1ccc(N)cc1	20185773	MHEAKVKGXCVSGT-UHFFFAOYSA-N	254.333	3.067	10	40	CGCB	
CC1=NN(c2ccccc2)C(=O)/C1=C\c1ccco1	16161005	GKXHGHMJLLBPLJ-UVTDQMKNSA-N	252.273	3.086	10	40	CGCB	
O=C(O)[C@@H]1Nc2ccc(OC(F)(F)F)cc2[C@@H]2C=CC[C@H]12	4342543	AXSHRZCSKZMLCK-VDDIYKPWSA-N	299.248	3.124	10	40	CGCB	
Cc1ccc(NC2=NC(=O)/C(=C/c3ccncc3)S2)cc1	18272367	QQFAVXVMLJOBNJ-UVTDQMKNSA-N	295.367	3.472	10	40	CGCB	
Cc1ccc(/C=C2\SC(=S)N(C3CC3)C2=O)cc1	16939519	RSMJLEDEQFEGAW-WQLSENKSSA-N	275.398	3.359	10	40	CGCB	
Cc1c(/N=N/c2ccc(N(C)C)cc2)cc[n+]([O-])c1C	17952480	QGAOXRJPWYBWRK-WUKNDPDISA-N	270.336	3.418	10	40	CGCB	
Cc1ccc(N2C[C@H](CN=[N+]=[N-])CC2=O)c(Cl)c1	1889049260	HYPMMJVMQAFDCN-VIFPVBQESA-N	264.716	3.312	10	40	CGCB	
CCOCCOC(=O)C1=C(C)Nc2ccccc2S1	4117246	NABRVVMQDYMDBL-UHFFFAOYSA-N	279.361	3.015	10	40	CGCB	
COC(=O)c1sc(Sc2ccccc2)cc1O	96510941	AXXRKVCMLOASAY-UHFFFAOYSA-N	266.343	3.392	10	40	CGCB	
COc1ccc(-n2c(C)cc(C(=O)O)c2C)cc1Cl	21952459	ATBMNDTVQUZTRD-UHFFFAOYSA-N	279.723	3.454	10	40	CGCB	
CCCN1C(=O)c2ccccc2N[C@H]1c1cccc(O)c1O	7786915	HYPLHGXGYMTRON-MRXNPFEDSA-N	298.342	3.074	10	40	CGCB	
OCc1ccc(Cc2ccco2)n1Cc1ccccc1	226031671	RXYSFFULAYOJTJ-UHFFFAOYSA-N	267.328	3.213	10	40	CGCB	
C/C(=C\C(=O)N(C)[C@H](C)c1ccccc1O)C1CC1	585139671	PDWCVWKZTMEACL-HCRIHEDKSA-N	259.349	3.268	10	40	CGCB	
CC1CCC(CN(C)C(=O)Cc2ccc(N)cc2)CC1	195543592	AUYPFEWCHCKCGF-UHFFFAOYSA-N	274.408	3.096	10	40	CGCB	
Nc1c(Cl)cc(Cl)c2c1C(=O)c1ccccc1C2=O	4192721	HVNFHSIIPHSECS-UHFFFAOYSA-N	292.121	3.351	10	40	CGCB	
CC(C)n1cc(NCc2ccc(N(C)C)cc2)cn1	61682380	YHBBJARXIXALAE-UHFFFAOYSA-N	258.369	3.142	10	40	CGCB	
CCCC1=NN2C(=N)/C(=C/c3ccccc3)C(=O)N=C2S1	106977	IFTHSFKLLADCHR-YBIGJVFXSA-N	298.371	3.106	10	40	CGCB	
CN(Cc1ccc(N(C)C)cc1)C(=O)Nc1ccccc1	12528567	GZKFNPHJDGOSMO-UHFFFAOYSA-N	283.375	3.417	10	40	CGCB	
Oc1ccccc1[C@H]1C=C(c2ccccc2)Nc2ncnn21	104810984	DXDXXICUCDYCTN-OAHLLOKOSA-N	290.326	3.040	10	40	CGCB	
COCCCNCc1cc(C)n(-c2ccccc2F)c1C	223669459	OPNKDRHJHQKBBH-UHFFFAOYSA-N	290.382	3.359	10	40	CGCB	
Cc1ccc2n1-c1ccccc1CN1C[C@H](C)O[C@H]21	260746644	CIMKTQJJPZNYEA-BLLLJJGKSA-N	254.333	3.019	10	40	CGCB	
CCc1cc2c(C)cc(=O)oc2c(CN(CC)CC)c1O	137921	DLIAOCAVYXIOFD-UHFFFAOYSA-N	289.375	3.211	10	40	CGCB	
CCOCCOC(=O)C1=C(C)Nc2ccc(C)cc2S1	13615905	BYEGEFGBSSLNNC-UHFFFAOYSA-N	293.388	3.324	10	40	CGCB	
Cc1ccc([C@@H]2NC(=O)c3c(sc(C)c3C)N2)c(O)c1	2310281	MOSMWOVZLDTWJS-CYBMUJFWSA-N	288.372	3.233	10	40	CGCB	
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\N1CCCCC1	55211056	SJASNAFCKVRHJH-ATVHPVEESA-N	297.402	3.396	10	40	CGCB	
CC(C)c1nc(C=S(C)(C)=O)c2cc(Cl)ccc2n1	218782512	HAVDCRIOBMOQCU-UHFFFAOYSA-N	296.823	3.101	10	40	CGCB	
CCSc1sc(C(=O)OC)c(O)c1Cl	96510984	FAEWQMPHGBLTPJ-UHFFFAOYSA-N	252.744	3.006	10	40	CGCB	
COc1ccc(C2=C/C(=C\c3ccco3)C(=O)O2)c(OC)c1	4854487	DNXCFSDBHCYNMJ-DHZHZOJOSA-N	298.294	3.278	10	40	CGCB	
Cc1c(Cl)cccc1NC(=O)COc1ccc(N)cc1	31895881	XJZHPZISAGCQTI-UHFFFAOYSA-N	290.750	3.248	10	40	CGCB	
CCCN(c1ccc(OCC)cc1)[C@@H](CC)C(=O)O	224999173	OIZBWWVYENRRAK-AWEZNQCLSA-N	265.353	3.165	10	40	CGCB	
CCCC(=O)N1N=C(c2ccco2)C[C@@H]1c1ccccc1O	8843925	IBTVOVFYPRPIFR-CQSZACIVSA-N	298.342	3.463	10	40	CGCB	
Cc1nc(-c2ccc(N3CCCC3)cc2)sc1C(=O)O	19779210	QSHNUPPIPVSPLI-UHFFFAOYSA-N	288.372	3.417	10	40	CGCB	
CCN1C(=O)/C(=C/Nc2ccc(C)cc2)SC1=S	15947140	YNXMLUQCAQBZJN-FLIBITNWSA-N	278.402	3.129	10	40	CGCB	
COc1cc(/N=N/c2ccccc2F)cc(CO)c1O	70461985	KPYIQRXAIKBJLU-WUKNDPDISA-N	276.267	3.448	10	40	CGCB	
CC1=NNC(=O)/C1=C/c1ccc(-c2ccc(Cl)cc2)o1	100871520	GIXFYNVJVPCOOV-MDWZMJQESA-N	286.718	3.489	10	40	CGCB	
Cc1cc(C(=O)NCc2ccc(N(C)C)cc2)sc1C	23956838	BDHUEXMQVPECPI-UHFFFAOYSA-N	288.416	3.361	10	40	CGCB	
Cc1ccc(/N=N\c2c(=N)[nH]n3cc4c(nc23)CCC4)cc1	104226605	HWRXVFUDIWHIMJ-VXPUYCOJSA-N	292.346	3.354	10	40	CGCB	
CN(C)c1ccc(CNC(=O)c2ccc3c(c2)CCC3)cc1	8171033	WVRVWBWCTQVUFQ-UHFFFAOYSA-N	294.398	3.171	10	40	CGCB	
Cc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)ccc12	140922	GQMOZDUTTMUMKI-UHFFFAOYSA-N	287.359	3.039	10	40	CGCB	biogenic
Nc1[nH]ncc1-c1nc(-c2ccc(Cl)cc2)cs1	141189	QUELETPIIQUJTM-UHFFFAOYSA-N	276.752	3.436	10	40	CGCB	
CCN(CC)c1ccc(/C=C/c2cnccn2)cc1	16982872	LGXMHFJLQGVVLC-VMPITWQZSA-N	253.349	3.493	10	40	CGCB	
Cn1c(NC(=O)Nc2cccc(F)c2)nc2ccccc21	27923993	TYUDQLMBJOOKJH-UHFFFAOYSA-N	284.294	3.356	10	40	CGCB	
CCc1ccc(/C=C2\SC(=S)N(CC)C2=O)cc1	13785418	FRBSNJMWEVYXKN-XFXZXTDPSA-N	277.414	3.470	10	40	CGCB	
O=C1N=C(NC2CCCC2)S/C1=C\c1ccccc1F	20987392	OXMRJKXXTJTKQM-LCYFTJDESA-N	290.363	3.328	10	40	CGCB	
CC/C=C(\C)C(=O)N(C)Cc1ccc(N(C)C)cc1	46042490	DIAHSDHKBCVVMI-NTUHNPAUSA-N	260.381	3.067	10	40	CGCB	
Cc1cc(C(=O)C(=O)O)c(C)n1-c1ccc(Cl)cc1	4054477	FVXHWXOFTWVFCO-UHFFFAOYSA-N	277.707	3.015	10	40	CGCB	
COc1ccc(-c2nc(CN=[N+]=[N-])c(C)o2)c(OC)c1	67172481	PGAWHWTUOOZGDC-UHFFFAOYSA-N	274.280	3.478	10	40	CGCB	
N[C@@H](c1ccccc1O)c1c(O)ccc2ccccc12	32099095	CCYVKXDZAUBYTJ-KRWDZBQOSA-N	265.312	3.299	10	40	CGCB	
CC[C@@](O)(CN=[N+]=[N-])[C@@H]1CCCN(C(=O)OC(C)(C)C)C1	72208073	QWYBGDWHCMYWTQ-BXUZGUMPSA-N	298.387	3.085	10	40	CGCB	
COc1cccc(CNc2cc(C)ccc2F)c1O	20471753	DPXZPUPMOKWWFQ-UHFFFAOYSA-N	261.296	3.460	10	40	CGCB	
O=C(O)CCN1c2ccccc2Oc2ccccc21	6269875	AWOWBVDJKXFKFV-UHFFFAOYSA-N	255.273	3.405	10	40	CGCB	
CC1=Cc2ccc(N3CCOCC3)cc2NC1(C)C	48508579	ZGDUMBKHWUQQGQ-UHFFFAOYSA-N	258.365	3.131	10	40	CGCB	
CCCN(c1ccc(OC)c(Cl)c1)[C@@H](CC)C(=O)O	225003047	DOLHIMCVOGJJQG-LBPRGKRZSA-N	285.771	3.428	10	40	CGCB	
COc1cc(Cl)c(N2CCC(C)CC2)c([N+](=O)[O-])c1	45886283	SJLGQQBKCICEBS-UHFFFAOYSA-N	284.743	3.493	10	40	CGCB	
O=C1NC(=S)S/C1=C\c1ccccc1C(F)(F)F	12616868	YAFQKXSDJFTZRD-YVMONPNESA-N	289.303	3.194	10	40	CGCB	in-vitro
Oc1cc(-n2cccc2)ccc1-c1nc2ncccc2o1	226281938	ONCABFHMKOOZGG-UHFFFAOYSA-N	277.283	3.386	10	40	CGCB	
CSC1=NC(=O)/C(=C/c2ccc(F)cc2)S1	4106373	WYSGACXKJXBFSB-TWGQIWQCSA-N	253.323	3.159	10	40	CGCB	
CC12CCC(C)(c3cc(O)c(O)cc31)c1cc(O)c(O)cc12	1617880	UXNBAVAJAVJLSQ-UHFFFAOYSA-N	298.338	3.228	10	40	CGCB	biogenic
CCN(CC)c1ccc(NC(=O)Cc2ccc(N)cc2)cc1	20185822	OAIYGFAYKXBMQF-UHFFFAOYSA-N	297.402	3.296	10	40	CGCB	
Cc1ccc(C2=C/C(=C\c3ccc(O)cc3O)C(=O)O2)cc1	6211696	WONILKCPRNFZIQ-RIYZIHGNSA-N	294.306	3.388	10	40	CGCB	
COc1ccc(N2CCCn3c(nc4ccccc43)C2)cc1	12323957	BUKFGQMPJBOTQH-UHFFFAOYSA-N	293.370	3.455	10	40	CGCB	
S=C(NNc1ccccc1)Nc1ccc2conc2c1	409201726	XLRWTGZMDAMJCW-UHFFFAOYSA-N	284.344	3.141	10	40	CGCB	
CCN(CC)c1ccc(CN[C@H](CC(C)C)C(=O)O)cc1	43432771	MRPPCOKZMVJNBZ-MRXNPFEDSA-N	292.423	3.122	10	40	CGCB	
Cc1ccc(C)n1-c1ccc(-c2ccnc3ncnn23)cc1	1386314	IRNBMLQJZCQHSW-UHFFFAOYSA-N	289.342	3.199	10	40	CGCB	
C[C@H](CO)Nc1c2ccccc2nc2ccccc12	4093422	DKNBPCHQXZUZBJ-LLVKDONJSA-N	252.317	3.181	10	40	CGCB	
CC(C)(C)OC(=O)c1sc2nc3c(cc2c1N)CCC3	4451118	ZIFIORSSLBZEIC-UHFFFAOYSA-N	290.388	3.323	10	40	CGCB	
CN(C)c1ccc(CNC(=O)CSC2CCCC2)cc1	8207445	HNGUQVKTRVMBTI-UHFFFAOYSA-N	292.448	3.045	10	40	CGCB	
CCCN(c1ccc(OC)c(Cl)c1)[C@H](C)C(=O)O	260677434	FASRICBKSOGFOW-SECBINFHSA-N	271.744	3.038	10	40	CGCB	
CN[C@H](Cc1ccccc1)c1ccc(N(C)C)cc1	5852505	ZEGHPKUMYWWGAK-QGZVFWFLSA-N	254.377	3.256	10	40	CGCB	
Cc1ccc(C(=O)C(=O)c2cccnc2)c(Cl)c1	8369826	PQBMRGMXYYJZFV-UHFFFAOYSA-N	259.692	3.109	10	40	CGCB	
CN(C)c1ccc(CNc2ncnc3ccsc23)cc1	9207122	CDVUEFHYCNXSEV-UHFFFAOYSA-N	284.388	3.369	10	40	CGCB	
CCN(CC)c1ccc(CNC[C@@H](O)c2ccccc2)cc1	6703267	OVKOBLMISUALPP-LJQANCHMSA-N	298.430	3.356	10	40	CGCB	
Cc1c[n+]([O-])cc(C)c1/N=N/c1ccc(N(C)C)cc1	104149178	HPXXUKNOANYAED-WUKNDPDISA-N	270.336	3.418	10	40	CGCB	
Oc1ccccc1[C@H]1NCCc2c1[nH]c1ccccc21	4029214	DLRFYHZDPBAQHF-MRXNPFEDSA-N	264.328	3.109	10	40	CGCB	biogenic
O=C1N=C(Nc2cccnc2)S/C1=C/c1ccc(F)cc1	13686342	CXEUKWTXRPMIDS-MDWZMJQESA-N	299.330	3.303	10	40	CGCB	
CNC(=O)c1cc(C)n(-c2cc(C)cc(C)c2)c1C	75104147	NQFWLLGYSGCFDG-UHFFFAOYSA-N	256.349	3.071	10	40	CGCB	
CC(=O)N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S	101462042	XDLAZBZMHZGGDB-UXBLZVDNSA-N	297.788	3.088	10	40	CGCB	
CC[C@](O)(CN=[N+]=[N-])[C@@H]1CCCCN1C(=O)OC(C)(C)C	72208023	HSUGKELPEPFCEK-FZMZJTMJSA-N	298.387	3.227	10	40	CGCB	
CC1(C)CC(=O)C(/N=N/c2ccc(F)cc2)C(=O)C1	100938187	JJNGQLJDGXFBKU-WUKNDPDISA-N	262.284	3.236	10	40	CGCB	
Cc1nc(N)sc1/N=N/c1ccc2c(c1)OCCO2	102949722	OPRASPKVANXDDS-FOCLMDBBSA-N	276.321	3.220	10	40	CGCB	
COC[C@@H](NCc1ccc2c(c1)CCO2)c1ccc(C)o1	80237332	KCXZTYRYWKINBA-OAHLLOKOSA-N	287.359	3.000	10	40	CGCB	
O=C1/C(=C/c2ccc[nH]2)SC(=S)N1Cc1ccco1	207336883	JMJGAEBMIGULJC-XFFZJAGNSA-N	290.369	3.009	10	40	CGCB	
COc1ccc(-n2c(C)cc(C[N+](C)(C)C)c2C)cc1	4147113	WREHZNLUUOCZFQ-UHFFFAOYSA-N	273.400	3.309	10	40	CGCB	
CC[C@H](NCc1cccnc1N(C)C)c1ccccc1O	155129173	IWGBUCGNHHYTKV-HNNXBMFYSA-N	285.391	3.094	10	40	CGCB	
CCOC(=O)c1ccc(-n2c(C)cc(C(C)=O)c2C)cc1	225326814	XPUPJDYRNMUCKU-UHFFFAOYSA-N	285.343	3.473	10	40	CGCB	
O=C1N=C(S)S/C1=C\c1ccc(OC(F)F)cc1	6402407	AYWRWQXDWXANHC-YVMONPNESA-N	287.312	3.188	10	40	CGCB	
Cc1cc(=O)[nH]c2ccc(Cc3ccc(N)cc3)cc12	8627511	DBULMJKJSZRENZ-UHFFFAOYSA-N	264.328	3.010	10	40	CGCB	
COc1ccc(N(C)Cc2nccn2C(C)C)c(OC)c1	95973208	AIFZSFRRHFNRHQ-UHFFFAOYSA-N	289.379	3.118	10	40	CGCB	
Nc1ccc(CC(=O)Nc2ccc(F)c(Cl)c2)cc1	20185791	OHLYDYGDOPLYCL-UHFFFAOYSA-N	278.714	3.243	10	40	CGCB	
Cc1ccc(NC2=NC(=O)/C(=C\c3cccn3C)S2)cc1	5520383	MYWGGWHZUBMXLM-GXDHUFHOSA-N	297.383	3.416	10	40	CGCB	
Cc1nc2ccccn2c1/C=C1/C(=O)N(C)c2ccccc21	96792064	KWLDXJUYFJOLDB-SDNWHVSQSA-N	289.338	3.160	10	40	CGCB	
CN(C)c1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1	13148669	XCOGSWJYLKIUIA-FMIVXFBMSA-N	291.354	3.160	10	40	CGCB	
CCN(CC)c1ccc(CNC[C@H](O)c2ccccc2)cc1	6703266	OVKOBLMISUALPP-IBGZPJMESA-N	298.430	3.356	10	40	CGCB	
Cc1c(Cl)cc(C(C)C)c(O)c1CN1CCOCC1	31628492	TZOHETQYVQSHIL-UHFFFAOYSA-N	283.799	3.310	10	40	CGCB	
Cc1cc(C)c(O)c(CN2CCN(c3ccccc3)CC2)c1	89568882	SKDOFUZJGHKZCF-UHFFFAOYSA-N	296.414	3.331	10	40	CGCB	
CC[C@@H]1CN(Cc2c(O)ccc3ccccc23)CCO1	13007929	JNKJLVFYDVEMQY-CQSZACIVSA-N	271.360	3.156	10	40	CGCB	
Cc1cc(C)n2nc(N)c(/N=N/c3ccc(O)cc3)c2n1	5379397	DKQVDTTXAYWWTK-ISLYRVAYSA-N	282.307	3.049	10	40	CGCB	
CN1CCCc2cc(/C=C/c3cccc[n+]3C)ccc21	4933017	GJYPGBJIVLWBDO-UHFFFAOYSA-N	265.380	3.064	10	40	CGCB	
O=C1N=C(N2CCCC2)S/C1=C/c1ccccc1Cl	88781	VCQIGXPFOXYQTK-FMIVXFBMSA-N	292.791	3.406	10	40	CGCB	
COc1cccc(/N=N/c2c(=O)[nH]n3c(C)cc(C)nc23)c1	101758648	PWPIGWJNDFXEFO-ISLYRVAYSA-N	297.318	3.063	10	40	CGCB	
CCOC(=O)c1nc[nH]c1/N=N/c1ccc(N(C)C)cc1	4476832	FUPDUKOMQRCUOO-ISLYRVAYSA-N	287.323	3.068	10	40	CGCB	
Nc1ccc2ccccc2c1/N=N/c1cccc[n+]1[O-]	104183414	NEUUSXJIXPHFMI-ISLYRVAYSA-N	264.288	3.471	10	40	CGCB	
Cc1nc(CSc2ncc(C(C)(C)C)s2)no1	89718448	GUBOHDMGRJJCNE-UHFFFAOYSA-N	269.395	3.424	10	40	CGCB	
COc1ccccc1/N=N/c1ccc(O)c(CO)c1	70461961	KBJYKHLGXPKJTQ-FOCLMDBBSA-N	258.277	3.309	10	40	CGCB	
CC1CCN(C2=NC(=O)/C(=C/c3cccs3)S2)CC1	63964	XRXDOSDYYBWTMD-XFXZXTDPSA-N	292.429	3.450	10	40	CGCB	
Oc1ccccc1[C@@H]1CC(c2ccc(F)cc2)=NCN1	80325029	RYARTJKJOUCCII-HNNXBMFYSA-N	270.307	3.013	10	40	CGCB	
C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(N)cc1	19736444	NUWRRHVCAWKLTE-SNVBAGLBSA-N	290.750	3.328	10	40	CGCB	
COc1cccc(CNCc2ccc(F)cc2Cl)c1O	40477126	PFLDBNZFFPJSFV-UHFFFAOYSA-N	295.741	3.483	10	40	CGCB	
O=[N+]([O-])c1ccc(NCc2ccc(N3CCCC3)cc2)nc1	29625182	PJHVQIHWCCGLJP-UHFFFAOYSA-N	298.346	3.202	10	40	CGCB	
Cc1cc2nc(Cc3ccc(N)cc3)[nH]c2cc1C	19733982	AUFGLTJVTCKBIO-UHFFFAOYSA-N	251.333	3.353	10	40	CGCB	
CN(C)c1ccc(CNCCc2ccccc2)cc1	2507256	CIVSXRZEUHXWGN-UHFFFAOYSA-N	254.377	3.085	10	40	CGCB	
Cc1cc(O)c(Cl)cc1NS(=O)(=O)c1ccccc1	65389	BHPDSJJZJIOYRL-UHFFFAOYSA-N	297.763	3.155	10	40	CGCB	
CC(C)=C1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O	1695261	PDPQOBMGUDTPIR-UHFFFAOYSA-N	292.338	3.318	10	40	CGCB	biogenic
CC1=NN(c2ccccc2)C(=O)/C1=C\Nc1cccc(O)c1	13659394	LPXDRODLIBMHJS-WJDWOHSUSA-N	293.326	3.111	10	40	CGCB	
O=S(=O)(Nc1ccc(O)c2ccccc12)c1ccccc1	68466	AJVUJXJDOGXUDS-UHFFFAOYSA-N	299.351	3.346	10	40	CGCB	
CC[C@H](C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1	8729835	FAVRAVSICFFZOJ-ZDUSSCGKSA-N	278.440	3.104	10	40	CGCB	
CNC(=S)Nc1ccccc1C(=O)c1ccc(C)cc1	95944703	OXGAPYABLPUBEL-UHFFFAOYSA-N	284.384	3.142	10	40	CGCB	
Cc1csc(/N=N\c2ccc(N(C)C)cc2)[n+]1[O-]	17721564	WZSSFAANMFERST-YPKPFQOOSA-N	262.338	3.171	10	40	CGCB	
CC(C)(C)N1C(=O)/C(=C/c2ccccc2O)SC1=S	5371183	IPEPCQWAIGXZAK-FLIBITNWSA-N	293.413	3.392	10	40	CGCB	
CN1C(=O)/C(=C\c2c(F)cccc2Cl)SC1=S	5792836	MENOEZBEVAZHBG-WEVVVXLNSA-N	287.768	3.310	10	40	CGCB	
CC1(C)[C@@H]2CC[C@@H](C2)[C@@H]1/C=C1\SC(=S)NC1=O	17140263	NHJQVIADTFRHAI-OUGSVSLUSA-N	267.419	3.091	10	40	CGCB	
COC(=O)c1sc2ccc(C(F)(F)F)cc2c1O	59362767	CPPHJOZCNNWMLB-UHFFFAOYSA-N	276.235	3.412	10	40	CGCB	
c1ccc2c(c1)NCC[C@@H](c1ccc3c(c1)OCO3)N2	6732219	ODCYKHDOEVDMMH-LBPRGKRZSA-N	268.316	3.384	10	40	CGCB	
Cc1ccc(NC(=O)Cc2ccc(N)cc2)cc1Cl	19390243	LMIOKQLDWHWGFQ-UHFFFAOYSA-N	274.751	3.412	10	40	CGCB	
CN(C)c1ccc(CNc2ncnc3sccc23)cc1	6551055	XQMDGOXBTHVWSK-UHFFFAOYSA-N	284.388	3.369	10	40	CGCB	
Cc1cc2n(n1)[C@H](c1ccc(O)cc1O)Nc1ccccc1-2	817646	MYBBBARYXWJIRC-QGZVFWFLSA-N	293.326	3.242	10	40	CGCB	
CC1CCN(C2=NC(=O)/C(=C\c3ccccc3)S2)CC1	4568042	MAMNADKGAVAZTA-SDNWHVSQSA-N	286.400	3.389	10	40	CGCB	
COc1ccc(/C=C2\C=C(c3ccccc3)OC2=O)cc1O	6182195	WVYWFRHZDAJOPR-NTEUORMPSA-N	294.306	3.382	10	40	CGCB	
O=C1NN=C(c2ccccc2)/C1=C\Nc1cccc(Cl)c1	100404387	IPVVSZHJXBXIQR-GXDHUFHOSA-N	297.745	3.170	10	40	CGCB	
O=C(O)[C@@H]1Nc2c(F)cc(Cl)cc2[C@@H]2C=CC[C@@H]12	22204559	YVQNSJGKZSADBP-DNSOKLHBSA-N	267.687	3.018	10	40	CGCB	
CCOC(=O)C(/N=N/c1cccc([N+](=O)[O-])c1)=C(/C)O	101141183	WGHHCQUNFSGELA-ZOBWXTBZSA-N	279.252	3.031	10	40	CGCB