smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(/C=C2\CSc3ccc(F)cc3C2=O)cc1	111149	JCZHTZRHTXQQRS-MDWZMJQESA-N	284.355	4.506	30	30	CJEC	
C=C1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@H]34)[C@@]2(C)CC1	2265352012	XBIDKWMHMCYHQY-XSEPRYCASA-N	286.459	4.866	30	30	CJEC	
Clc1cccc(Cl)c1CO/N=C/c1cccs1	3161796	PDVHJZDTQHGUSF-VIZOYTHASA-N	286.183	4.606	30	30	CJEC	
CC1(C)OB(/C=C/c2ccc(Cl)cc2Cl)OC1(C)C	307200275	BQPAIKROWPAQKR-BQYQJAHWSA-N	299.006	4.638	30	30	CJEC	
C=C(C)C#C[C@@](C)(O)[C@@H](C)CSCCCCCCC	1852498	VOAMBOADIPKEHO-DLBZAZTESA-N	282.493	4.657	30	30	CJEC	
CCCCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1	83328985	ASVZIFZWQYFSOS-RCCKNPSSSA-N	292.382	4.878	30	30	CJEC	
CCCCCCCCCCCCCC(=O)OC[C@@H](C)O	85808996	VCNPGCHIKPSUSP-MRXNPFEDSA-N	286.456	4.612	30	30	CJEC	
O=C(/C=C/S/C=C/C(=O)c1ccccc1)c1ccccc1	3180795	NSBJBEHHGKXENY-PHEQNACWSA-N	294.375	4.513	30	30	CJEC	
CCCCCCCCCc1ccc(OC[C@H](C)O)cc1	100352696	WLCXMYXZQNWTKN-INIZCTEOSA-N	278.436	4.739	30	30	CJEC	
CCCCCCCCCCCCCOC(=O)CS	106401462	BANFORNDDZWGFX-UHFFFAOYSA-N	274.470	4.770	30	30	CJEC	
CCCCCCCCCCCCCOCCCN	100061899	JPNCZSADMGXVPA-UHFFFAOYSA-N	257.462	4.663	30	30	CJEC	
C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)CC[C@@]3(C)[C@H]1CC2	255004076	MSEZLHAVPJYYIQ-VPAKFMSCSA-N	272.432	4.908	30	30	CJEC	
C[C@@]12CCC[C@H]1[C@@H]1CC[C@H]3C/C(=N/N)C=C[C@]3(C)[C@H]1CC2	1083802128	CJBIXOLROSYMSK-ULCWSMTRSA-N	286.463	4.510	30	30	CJEC	
CC(/C=C/c1ccccc1)=N\OC(=O)c1ccccc1Cl	12340254	RCYWWQPAOZXGFF-DUPDGBOPSA-N	299.757	4.586	30	30	CJEC	
CC(=NNc1cccc2cccnc12)c1cc(C)sc1C	254767067	SOOWQEMYCDZODT-UHFFFAOYSA-N	295.411	4.749	30	30	CJEC	
c1cc2ccc3cc4c(c5ccc(c1)c2c35)CC[C@@H]1O[C@@H]1C4	2020288	GXPGBCCQKKYQHP-RBUKOAKNSA-N	284.358	4.840	30	30	CJEC	
C=C(C)C(=O)OC[C@@H](O)CCCCCCCCCCCC	111906438	RLWDMMUWHLHTBF-KRWDZBQOSA-N	298.467	4.778	30	30	CJEC	
CSc1ccc(/C=C2\CCc3ccccc3C2=O)cc1	103097	GLUPCBJANWQOAQ-NTCAYCPXSA-N	280.392	4.621	30	30	CJEC	
CCCCCCCCCCNCc1ccccc1O	1851835	JGXUWMTXFIOODY-UHFFFAOYSA-N	263.425	4.623	30	30	CJEC	
N#Cc1cc(-c2ccccc2)oc1N=Cc1ccccc1F	263627903	XLQHYCDRKMVOOJ-UHFFFAOYSA-N	290.297	4.708	30	30	CJEC	
N#Cc1sccc1CSc1ccc(Cl)cc1	107577	FOOXEWQWTQSLOY-UHFFFAOYSA-N	265.790	4.565	30	30	CJEC	
C=C(C)C[C@@H](C[C@H](C)CCC=C(C)C)OC(C)=O	33637426	CORWEQVTDUHIDS-ZBFHGGJFSA-N	252.398	4.657	30	30	CJEC	
O=C(C=CNc1ccc(Cl)cc1)c1ccc(Cl)cc1	2265270059	HJTWKGGNODOTNM-UHFFFAOYSA-N	292.165	4.802	30	30	CJEC	
CCCCCCCCCCCC[C@@H]1CCOC1=O	100304202	CKVQBYJDENROIT-OAHLLOKOSA-N	254.414	4.861	30	30	CJEC	
CCCCCCCCCCCCC[C@H](O)OC(C)=O	135970494	PXIJHDFUUKDQMU-MRXNPFEDSA-N	272.429	4.569	30	30	CJEC	
C(=C/c1ccccc1)\C=N\CC/N=C/C=C/c1ccccc1	137610187	LDGZMDNYSFJCDZ-AWKIKHLOSA-N	288.394	4.555	30	30	CJEC	
CCCCCCCCCCC(=O)c1ccc(O)cc1O	100072510	UEEDZQGMUJIULC-UHFFFAOYSA-N	278.392	4.811	30	30	CJEC	
C=C(C)C#C[C@@](C)(O)[C@H](C)CSCCCCCCC	1852497	VOAMBOADIPKEHO-IAGOWNOFSA-N	282.493	4.657	30	30	CJEC	
C=C(C)C[C@@H](C[C@@H](C)CCC=C(C)C)OC(C)=O	33637424	CORWEQVTDUHIDS-HOCLYGCPSA-N	252.398	4.657	30	30	CJEC	
CCCCCCCCCCC[C@H](C)OC[C@H]1CO1	111905182	DMNXKBLMZAAHJP-HOTGVXAUSA-N	256.430	4.711	30	30	CJEC	
C=C(C)C[C@H](C[C@@H](C)CCC=C(C)C)OC(C)=O	33637422	CORWEQVTDUHIDS-GOEBONIOSA-N	252.398	4.657	30	30	CJEC	
CCCCCCCCCc1ccccc1OC[C@H]1CO1	111904194	WNISWKAEAPQCJQ-QGZVFWFLSA-N	276.420	4.757	30	30	CJEC	
CC1(C)CC(=O)C=C(SCc2ccc(Cl)cc2)S1	126030	XBTYDTRWXCUQJM-UHFFFAOYSA-N	298.860	4.899	30	30	CJEC	
C=C(C)C(=O)OC[C@H](CCCC)CCCCCC	2024073	VHGQXSVGGOZFAO-OAHLLOKOSA-N	254.414	4.883	30	30	CJEC	
C=CCOC(CCCCCCCCC)OCC=C	111889205	RUNIPIBIABFCQC-UHFFFAOYSA-N	254.414	4.858	30	30	CJEC	
CCCC[C@H](CC)/C(=N/O)[C@@H](O)[C@@H](CC)CCCC	5647201	SLCANKHLTWZHRV-CIDQPMOFSA-N	271.445	4.610	30	30	CJEC	
C[C@@]12CCC[C@H]1[C@@H]1CCC3=CC(=O)C=C[C@]3(C)[C@H]1CC2	34215388	IQUXBKUKXDWZLA-VMXHOPILSA-N	270.416	4.684	30	30	CJEC	
CCCCCCCCCCCCOC(=O)[C@@H](N)CC(C)C	97972954	YWJTTXZNSPZHOC-KRWDZBQOSA-N	299.499	4.824	30	30	CJEC	
CCCCCCCCCC(=O)OCCc1ccccc1	95618247	DDMQLUJPAGWJOB-UHFFFAOYSA-N	276.420	4.913	30	30	CJEC	endogenous,in-man
CCCCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]	100078740	LNCYDBDIFKPOMC-UHFFFAOYSA-N	293.363	4.641	30	30	CJEC	
C=CCCCCCCCCC(=O)OC[C@H](C)CC	5922167	RPJHMIFIFIFHAY-OAHLLOKOSA-N	254.414	4.883	30	30	CJEC	
CCCCCCCC[C@@H](C)OC(=O)c1ccccc1	223457624	WPQGCBLKSNYZOU-OAHLLOKOSA-N	262.393	4.983	30	30	CJEC	
CCCCCCCCCc1ccccc1OC[C@@H]1CO1	111904192	WNISWKAEAPQCJQ-KRWDZBQOSA-N	276.420	4.757	30	30	CJEC	
O=C1/C(=C/c2ccccc2Cl)CCCc2ccccc21	12368761	TWKPCOVDXATRSQ-NTCAYCPXSA-N	282.770	4.943	30	30	CJEC	
N#CCc1ccc(OCc2cc(Cl)cc(Cl)c2)cc1	93001	MGJFJLKGEHOVIU-UHFFFAOYSA-N	292.165	4.638	30	30	CJEC	
CCCCCCCCCCC[C@H](C)OC[C@@H]1CO1	111905177	DMNXKBLMZAAHJP-JKSUJKDBSA-N	256.430	4.711	30	30	CJEC	
C=CC/C=C/C/C=C/CCCCCCCC(=O)O	33820303	OAXMYGCFSSOPQP-AOSYACOCSA-N	250.382	4.880	30	30	CJEC	
N#C[C@@H](Nc1cc(Cl)cc(Cl)c1)c1ccccc1	102317	BEMWWQWEHGUKEN-CQSZACIVSA-N	277.154	4.670	30	30	CJEC	
O=C1/C(=C/C2CCCCC2)CCCc2ccccc21	4709504	AFJJYWUBVIGGKR-DTQAZKPQSA-N	254.373	4.712	30	30	CJEC	
Cc1ccc(N=Cc2ccc(F)cc2)c2c1CC(C)(C)O2	254557312	QPFUKLLHZFBSLV-UHFFFAOYSA-N	283.346	4.598	30	30	CJEC	
C=C[C@@](C)(CCC=C(C)C)OC(=O)CCCCC	15120455	ALKCLFLTXBBMMP-INIZCTEOSA-N	252.398	4.801	30	30	CJEC	endogenous,in-man
COC(=O)c1ccccc1/N=C/C[C@H](C)CC(C)(C)C	6020318	GDZCMPXAZSTQGM-FHXOWUIVSA-N	275.392	4.638	30	30	CJEC	
CCNC(=Nc1ccc(C(C)(C)C)cc1)SCC1CC1	3120503	INMNVMHJDROYNL-UHFFFAOYSA-N	290.476	4.724	30	30	CJEC	
Fc1cccc(Cl)c1/C=N/Cc1ccc(Cl)cc1	103204	OUJHMSAWWFYNRM-GIJQJNRQSA-N	282.145	4.752	30	30	CJEC	
CCCCCCCCCCC[C@@H](C)OC[C@@H]1CO1	111905175	DMNXKBLMZAAHJP-HZPDHXFCSA-N	256.430	4.711	30	30	CJEC	
C=C(C)C(=O)OC[C@H](O)CCCCCCCCCCCC	111906441	RLWDMMUWHLHTBF-QGZVFWFLSA-N	298.467	4.778	30	30	CJEC	
O=C1/C(=C/c2cccc(Cl)c2)CSc2sccc21	108040	FECFIVWNPOTJPZ-UXBLZVDNSA-N	292.812	4.774	30	30	CJEC	
C/C(=N\Cc1c(C)c(C)c(C)c(C)c1C)c1ccccc1O	1045188	XARRYFFVXIEBRF-HEHNFIMWSA-N	295.426	4.944	30	30	CJEC	
Cc1c(/C=N/Nc2ccccc2)sc2ccccc12	4365881	CQQOJLAHJWHKMF-GZTJUZNOSA-N	266.369	4.656	30	30	CJEC	
C(=N/Nc1ccccc1)\c1sccc1Oc1ccccc1	4363163	MMFNTRYDMIFFMF-QGOAFFKASA-N	294.379	4.986	30	30	CJEC	
c1cc2ccc3cc4c(c5ccc(c1)c2c35)CC[C@H]1O[C@H]1C4	2020287	GXPGBCCQKKYQHP-MOPGFXCFSA-N	284.358	4.840	30	30	CJEC	
CCCCCCCCCCCC/C=C/OP(=O)(O)O	90216433	GSZOKLSCMQVVPB-BUHFOSPRSA-N	292.356	4.920	30	30	CJEC	
C=CCCC[C@@H]1CCC[C@]2(CCC[C@@H](O)[C@@H]2CCCC)N1	31457215	ZDKMRVSVQTUEHU-FCGDIQPGSA-N	293.495	4.575	30	30	CJEC	
CCCCCCCC[C@@H]1COC(c2ccccc2)=N1	143672164	JCWNHJDKUFZYDH-MRXNPFEDSA-N	259.393	4.583	30	30	CJEC	
Cc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1	2265230097	FAPSQWJZKAIXNZ-UHFFFAOYSA-N	256.732	4.545	30	30	CJEC	
Clc1ccc(/C=N/c2ccc(-c3cnco3)cc2)cc1	106892	RTNIJHKJUROZFT-DJKKODMXSA-N	282.730	4.746	30	30	CJEC	
C=C1S/C(=N/c2c(C)cccc2C)NC12CCCCC2	13656608	PTVVZBAZKFPLDI-UHFFFAOYSA-N	286.444	4.844	30	30	CJEC	
CCCCCCCCCCC[C@@H]1C=C(O)C(=O)C1	100303126	AFRAWDMHCCDAIR-CQSZACIVSA-N	252.398	4.938	30	30	CJEC	
Cc1ccc(Sc2nc3ccccc3c(C)c2C#N)cc1	127884	AJQRGHYNMCESHG-UHFFFAOYSA-N	290.391	4.875	30	30	CJEC	
CCCCCCCCCCCCCC/C=C/[C@H](O)CO	144578665	SHHKJHRFQAFQSR-ZPICJPFVSA-N	284.484	4.987	30	30	CJEC	
Cc1ccc(C=CC(=O)c2ccc(-n3cccc3)cc2)cc1	2265269905	GOUKIWYMXQWEEX-UHFFFAOYSA-N	287.362	4.682	30	30	CJEC	
FC(F)Oc1ccccc1/C=N/c1ccc(Cl)cc1	131754	RWAKFPMLVOBIRC-GIJQJNRQSA-N	281.689	4.692	30	30	CJEC	
CCCCCCCCO[P@@](=O)(O)OCCC(C)C	111392351	VKAOXRFKUSQLKG-UHFFFAOYSA-N	280.345	4.527	30	30	CJEC	
CC(C)(C#N)c1c[nH]c2cc(OCc3ccccc3)ccc12	95936818	VFZLVLXVWIRQAY-UHFFFAOYSA-N	290.366	4.548	30	30	CJEC	
CC1(C)CC(=O)C=C(SCc2cccc(Cl)c2)S1	126037	MEBFCUIIFOAJLO-UHFFFAOYSA-N	298.860	4.899	30	30	CJEC	
Cc1ccc(S/C=C/C(=O)c2ccc(C)cc2)cc1	173994	MXMKTXBXUBSKSD-VAWYXSNFSA-N	268.381	4.792	30	30	CJEC	
Oc1ccc2ccccc2c1C=Nc1cccc2cccnc12	252622553	NYATZZYCIAUYIB-UHFFFAOYSA-N	298.345	4.844	30	30	CJEC	
N#C[C@@H](Nc1ccc(Cl)cc1Cl)c1ccccc1	102523	NOFMNLLZKPVXFA-CQSZACIVSA-N	277.154	4.670	30	30	CJEC	
Clc1ccc(/N=C/c2ccc(Cl)s2)cc1	109579	RDDYBZOGUVGRSG-VGOFMYFVSA-N	256.157	4.806	30	30	CJEC	
CSC(=CC(=O)c1cccc2ccccc12)SC	174264	KQBGHTWFSLTQJW-UHFFFAOYSA-N	274.410	4.590	30	30	CJEC	
CCCCCCCCCCCCC#CCC#CC(=O)OC	111365981	XQDLQQYTXOVDQQ-UHFFFAOYSA-N	290.447	4.867	30	30	CJEC	
CCCC[C@H](CC)/C(=N/O)[C@@H](O)[C@H](CC)CCCC	5514799	SLCANKHLTWZHRV-MCPQPDSZSA-N	271.445	4.610	30	30	CJEC	
C=C1C=C2CC[C@H]3[C@@H]4CC[C@@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	118935642	XBIDKWMHMCYHQY-OROIIQQLSA-N	286.459	4.866	30	30	CJEC	
O=C1C=C(Cl)C[C@@H](c2ccc(Cl)cc2Cl)C1	142693	SQYIOKDDMSVKQG-SSDOTTSWSA-N	275.562	4.563	30	30	CJEC	
N#Cc1cc(-c2ccccc2)oc1N=Cc1cccs1	254417864	YOYHWBOAHVOISV-UHFFFAOYSA-N	278.336	4.630	30	30	CJEC	
C/C(=N\Cc1ccccc1Cl)c1ccc(Cl)cc1O	130752	MNTAXDMXDLQPCL-VCHYOVAHSA-N	294.181	4.708	30	30	CJEC	
C/C(=C\c1ccccn1)C(=O)c1c(C)c(C)c(C)c(C)c1C	4344524	IUUXCTFXLJHBAV-VAWYXSNFSA-N	293.410	4.910	30	30	CJEC	
C=CC(=O)OC[C@@H](C)CCCCCCCCCC	111900163	DTXCLQMVQDIXOO-HNNXBMFYSA-N	254.414	4.883	30	30	CJEC	
N#C[C@@H](Nc1ccc(Cl)c(Cl)c1)c1ccccc1	6116167	SCDQQTLWNUACAP-CQSZACIVSA-N	277.154	4.670	30	30	CJEC	
C=C1S/C(=N\c2ccc(C)cc2C)NC12CCCCC2	4323774	CSDXMNJGXDWQKL-UHFFFAOYSA-N	286.444	4.844	30	30	CJEC	
C=CCc1ccc(Oc2cc(CC=C)ccc2O)cc1	5157918	ROPDWYIWHWKVLI-UHFFFAOYSA-N	266.340	4.642	30	30	CJEC	biogenic
CCCCCCCCCCCCSc1ncn[nH]1	95725656	CPCZQRHMZKXLOL-UHFFFAOYSA-N	269.458	4.818	30	30	CJEC	
C=C(C)C(=O)OC[C@@H](C)CCCCCCCCC	111903737	CZLJBVBCHWWLFD-HNNXBMFYSA-N	254.414	4.883	30	30	CJEC	
C=CCCC[C@@H]1CCC[C@]2(CCC[C@@H](O)[C@H]2CCCC)N1	5821940	ZDKMRVSVQTUEHU-NCXUSEDFSA-N	293.495	4.575	30	30	CJEC	
Cc1c(C#N)c(Sc2ccccc2)nc2ccccc12	127898	PVFJCBBBBYUZRA-UHFFFAOYSA-N	276.364	4.566	30	30	CJEC	
O=C1/C(=C/c2cccs2)CS/C1=C/c1cccs1	91346	VJPAJBJHTBITGS-OOHIBURESA-N	290.434	4.550	30	30	CJEC	
c1cc2ccc3cc4c(c5ccc(c1)c2c35)CC[C@H]1O[C@@H]1C4	2020286	GXPGBCCQKKYQHP-RTBURBONSA-N	284.358	4.840	30	30	CJEC	
CC(C)(C)C1CCC(=NOC(=O)C=Cc2ccccc2)CC1	2265279509	AIVFXKWOWLXXHX-UHFFFAOYSA-N	299.414	4.835	30	30	CJEC	
CCCCCCCCCCC[C@@H](C)OC[C@H]1CO1	111905180	DMNXKBLMZAAHJP-CVEARBPZSA-N	256.430	4.711	30	30	CJEC	
CCCC[C@H](CC)/C(=N/O)[C@H](O)[C@@H](CC)CCCC	33839120	SLCANKHLTWZHRV-SGXQQMPMSA-N	271.445	4.610	30	30	CJEC	
C=C(OCC)[C@H]1C(C)(C)C=C(OCC)CC1(C)C	5858646	FECJTTMWFXVFRG-AWEZNQCLSA-N	252.398	4.529	30	30	CJEC	
CCCCCCCCCCCCCCCCNC(=N)N	95787342	FZRWLIOCKSFGRG-UHFFFAOYSA-N	283.504	4.951	30	30	CJEC	
C=CCCCCCCCCC(=O)OCCC(C)C	5441093	DMSGZRWAESVGIP-UHFFFAOYSA-N	254.414	4.883	30	30	CJEC	
C=C[C@](C)(CC/C=C(\C)CCC=C(C)C)OC=O	1697424	GJPVEZJRYIBIOD-RBFDBLARSA-N	250.382	4.577	30	30	CJEC	
CCCCCCCCCc1ccccc1O[P@@H](=O)O	111903011	DMQDNQAYBUPHBC-UHFFFAOYSA-N	284.336	4.741	30	30	CJEC	
Cc1ccc(C(=O)/C=C/Oc2ccc(Cl)c(C)c2)cc1	68459	BLZATCSHUKWWBK-MDZDMXLPSA-N	286.758	4.732	30	30	CJEC	
CCCCCCCCCCCCCC(=O)OC[C@H](C)O	85809000	VCNPGCHIKPSUSP-INIZCTEOSA-N	286.456	4.612	30	30	CJEC	
C=CCCC[C@H]1CCC[C@]2(CCC[C@@H](O)[C@H]2CCCC)N1	5821939	ZDKMRVSVQTUEHU-WJFTUGDTSA-N	293.495	4.575	30	30	CJEC	
CC(=O)C(=CNc1cccc(Cl)c1C)c1ccccc1	2265271895	BJEUYZWVEAZVPT-UHFFFAOYSA-N	285.774	4.690	30	30	CJEC	
C=C1S/C(=N/c2ccccc2Cl)NC12CCCCC2	13464822	VJWDHVFDNJXKHN-UHFFFAOYSA-N	292.835	4.881	30	30	CJEC	
CCCCCCCCCCCCCCC[C@@H](O)CO	111871396	FDEPHESLFILWER-QGZVFWFLSA-N	272.473	4.821	30	30	CJEC	
N#Cc1cc(-c2ccccc2)c(-c2ccccc2)nc1Cl	43404706	SDEOLWQRKGNJCL-UHFFFAOYSA-N	290.753	4.941	30	30	CJEC	
CCCCCCCC[C@H]1COC(c2ccccc2)=N1	143672355	JCWNHJDKUFZYDH-INIZCTEOSA-N	259.393	4.583	30	30	CJEC	
C=CC(=O)NCCCCCCCCCCCCCC	111874305	DBLNSVZHOZOZQX-UHFFFAOYSA-N	267.457	4.990	30	30	CJEC	
CCCCCCCCCOC(=O)c1cccc(OC)c1	3181302	JGZASOMUZAPRAP-UHFFFAOYSA-N	278.392	4.603	30	30	CJEC	biogenic
C/C(=N\Nc1ccccc1)c1cc(Cl)cc(Cl)c1O	13467704	NDRZMEMBKZRNMD-RQZCQDPDSA-N	295.169	4.535	30	30	CJEC	
CS/C(N)=N\c1c2ccccc2c(C)c2ccccc12	205026806	HEDDOPWWUURSKA-UHFFFAOYSA-N	280.396	4.611	30	30	CJEC	
C/C(=N\Cc1ccccc1)c1cc(Cl)cc(Cl)c1O	130774	GBGLMAKHLWWEEE-VCHYOVAHSA-N	294.181	4.708	30	30	CJEC	
N#C[C@H](Nc1ccc(Cl)c(Cl)c1)c1ccccc1	6116361	SCDQQTLWNUACAP-AWEZNQCLSA-N	277.154	4.670	30	30	CJEC	
CCCCCCCc1cnc(-c2ccc(C#N)cc2)nc1	2142007	VSNGFYYRBATOTN-UHFFFAOYSA-N	279.387	4.528	30	30	CJEC	
CCCCCCCCCCCCCCCC(=O)NCCN	111850562	REXJHOJJVKUPDT-UHFFFAOYSA-N	298.515	4.543	30	30	CJEC	
CSc1scc(-c2cccc(Cl)c2)c1C#N	124858	FQLYNEJYLHDKLN-UHFFFAOYSA-N	265.790	4.662	30	30	CJEC	
CCCCCC[C@@](O)(CCCC)/C(CCCC)=N\O	5820507	ZNEIASKWUMVQPU-SCDSTIRESA-N	271.445	4.899	30	30	CJEC	
CCCCCCCCCCCCCCCC(=O)NCO	100116851	IKBNHLXERSPTKI-UHFFFAOYSA-N	285.472	4.534	30	30	CJEC	
CCCCCCCCC(=O)OCCc1ccccc1	2564121	AFBMLGHBGGLHOF-UHFFFAOYSA-N	262.393	4.523	30	30	CJEC	
CCCCCCCC[C@H](C)OC(=O)c1ccccc1	223457686	WPQGCBLKSNYZOU-HNNXBMFYSA-N	262.393	4.983	30	30	CJEC	
Cc1c(C)c(C)c(CO/N=C/c2cccs2)c(C)c1C	3161798	RAAABKSMKFJUGA-GIJQJNRQSA-N	287.428	4.841	30	30	CJEC	
Cc1cccc(C=Nc2oc(-c3ccccc3)cc2C#N)c1	263631041	WTRNSAXDOZBCSY-UHFFFAOYSA-N	286.334	4.877	30	30	CJEC	
N#Cc1c(Cl)cccc1NCCc1ccc(Cl)cc1	140492	KUTMWVHPXWJUEV-UHFFFAOYSA-N	291.181	4.520	30	30	CJEC	
CSc1sc(-c2ccno2)c(-c2ccccc2)c1C#N	12367139	HHVGWUVATKYGEO-UHFFFAOYSA-N	298.392	4.664	30	30	CJEC	
C=C(C)C(=O)OC[C@H](C)CCCCCCCCC	111903735	CZLJBVBCHWWLFD-OAHLLOKOSA-N	254.414	4.883	30	30	CJEC	
C=CCCCCCCCCOC(=O)c1ccccc1	33636987	KTKUVSSAEZNITC-UHFFFAOYSA-N	260.377	4.760	30	30	CJEC	
CCCCCCCCOC(=O)/C=C/c1ccccc1	2598061	VIKVSUVYUVJHOA-BUHFOSPRSA-N	260.377	4.604	30	30	CJEC	
C/C(=N\Cc1ccc(Cl)c(Cl)c1)c1ccccc1O	97745	KQWYBZPAYQQDKU-VCHYOVAHSA-N	294.181	4.708	30	30	CJEC	
COC(=O)c1ccccc1/N=C/C=C(\C)CCC=C(C)C	5158514	JWXAUDGXBFALGZ-CAOIWOLBSA-N	285.387	4.868	30	30	CJEC	
CCCCCCCCCCCCCC/C=C/[C@@H](O)CO	144578470	SHHKJHRFQAFQSR-WXWBBQJKSA-N	284.484	4.987	30	30	CJEC	
Cc1cc(C)c(C#C[Si](C)(C)C)cc1C#C[Si](C)(C)C	575415274	GTCZWWHSXWEQGR-UHFFFAOYSA-N	298.578	4.761	30	30	CJEC	
C=C[C@](C)(CCC=C(C)C)OC(=O)CCCCC	2569302	ALKCLFLTXBBMMP-MRXNPFEDSA-N	252.398	4.801	30	30	CJEC	endogenous,in-man
COC(=O)c1ccccc1/N=C/[C@]1(C)CCC=CC1(C)C	103822022	ZEIURLXALIRALL-DYGKOUCMSA-N	285.387	4.558	30	30	CJEC	
C=CCN(C1=NC(C)(C)C(=C)S1)c1ccc(C)cc1C	90493	HWTRVBUZHYXFGP-UHFFFAOYSA-N	286.444	4.691	30	30	CJEC	
CCCCCCCCCCCCCC(=O)NCCCCN	299818827	AUCCEQQGKOGTRF-UHFFFAOYSA-N	298.515	4.543	30	30	CJEC	
C=C1[C@@H](C)CC[C@@]1(C)c1cc(Br)c(C)cc1O	14560165	BASXQIKZPQBJIT-BJOHPYRUSA-N	295.220	4.707	30	30	CJEC	biogenic,in-vitro
CCCCCCCCCCC[C@H]1C=C(O)C(=O)C1	100303124	AFRAWDMHCCDAIR-AWEZNQCLSA-N	252.398	4.938	30	30	CJEC	
O/N=C/c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	100127709	PNMGPRJUKKTPSV-HSIUAXRUSA-N	293.364	4.762	30	30	CJEC	
C=C1C=C2CC[C@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1	4805059	XBIDKWMHMCYHQY-RABCQHRBSA-N	286.459	4.866	30	30	CJEC	
CCCCCCCC/C=N/c1ccccc1C(=O)OC	100299079	KRMRLVKJOSLHQF-NBVRZTHBSA-N	275.392	4.926	30	30	CJEC	
CCCCCCCC(=O)[C@H](O)CCCCCCC	85858296	GEOUKYZTVQMHGL-OAHLLOKOSA-N	256.430	4.637	30	30	CJEC	
CC(C/C(C)=N/c1ccccc1)=Nc1ccccc1	2265385792	UTQBQIAHYJHBQI-KRKQTQCISA-N	250.345	4.962	30	30	CJEC	
CCCCCCCCCCCCC[C@@H](O)OC(C)=O	135970459	PXIJHDFUUKDQMU-INIZCTEOSA-N	272.429	4.569	30	30	CJEC	
COc1ccc(/C=N/c2ccc(C(C)(C)C)cc2)cc1	1045816	QNXHZUOZZIUHEK-CPNJWEJPSA-N	267.372	4.743	30	30	CJEC	
C=C1S/C(=N\c2cccc(Cl)c2)NC1(CC)CC	13464845	FHNVTWMNWUBMET-UHFFFAOYSA-N	280.824	4.736	30	30	CJEC	
C=C(C)C#C[C@](C)(O)[C@H](C)CSCCCCCCC	1852499	VOAMBOADIPKEHO-SJORKVTESA-N	282.493	4.657	30	30	CJEC	
N#CC1(Nc2cccc(C(F)(F)F)c2)CCCCCC1	4307060	CRKMVVVUEGAHAY-UHFFFAOYSA-N	282.309	4.734	30	30	CJEC	
O=C1c2ccccc2-c2ccc(N=Cc3ccccc3)cc21	263613450	ZHPAQUWLEXUPEW-UHFFFAOYSA-N	283.330	4.649	30	30	CJEC	
C=CCCCCC#CC#CCCCCCCCC(=O)O	14616343	OASRDXXKKGHDJZ-UHFFFAOYSA-N	274.404	4.555	30	30	CJEC	
Cc1c(C(F)(F)C(F)(F)C(F)(F)F)[nH]c2ccccc12	95929982	FMUNPDCTOUKDBU-UHFFFAOYSA-N	299.189	4.766	30	30	CJEC	
CCCCCCCCCCCCCC(=O)OCCOC	100047288	KVFSSOAOLLIISP-UHFFFAOYSA-N	286.456	4.877	30	30	CJEC	
Cc1c(/C=N/c2ccc([N+](=O)[O-])cc2)sc2ccccc12	4365869	AWXCIYMEHCGQFR-LICLKQGHSA-N	296.351	4.869	30	30	CJEC	
Cc1cccc(/N=C/C=C/Nc2cccc(C)c2)c1	111399059	YLFXCOHVYROVSG-TYMSIUDLSA-N	250.345	4.632	30	30	CJEC	
C=C[C@](C)(CCC=C(C)C)OC(=O)c1ccccc1NC	1697405	YSISVWIJMAXDQL-GOSISDBHSA-N	287.403	4.576	30	30	CJEC	
C=CCCCCCCCCCOC(=O)c1ccc(O)cc1	5157686	SBWNIDJZZHJWOD-UHFFFAOYSA-N	290.403	4.856	30	30	CJEC	
CC1(C)OB([C@@H]2CCCC[C@@H]2c2ccccc2)OC1(C)C	195922584	TVEJOSUWFHSWLU-HZPDHXFCSA-N	286.224	4.807	30	30	CJEC	
O=C1C=C(Cl)C[C@H](c2ccc(Cl)cc2Cl)C1	142691	SQYIOKDDMSVKQG-ZETCQYMHSA-N	275.562	4.563	30	30	CJEC	
C=CC[N@@+]1(C)C(C)=C(C)c2c1ccc1ccccc21	263584657	YLXFEARAZWXNID-IBGZPJMESA-N	250.365	4.727	30	30	CJEC	
N#C[C@H](Nc1cc(Cl)cc(Cl)c1)c1ccccc1	102320	BEMWWQWEHGUKEN-AWEZNQCLSA-N	277.154	4.670	30	30	CJEC	
C=CCCC[C@H]1CCC[C@]2(CCC[C@@H](O)[C@@H]2CCCC)N1	31457220	ZDKMRVSVQTUEHU-INDMIFKZSA-N	293.495	4.575	30	30	CJEC	
O=C1C=C(Nc2ccccc2)C[C@@H](c2ccc(Cl)cc2)C1	142799	OXHCUZRGFSTGDM-CQSZACIVSA-N	297.785	4.783	30	30	CJEC	
Fc1ccc(/N=C/C=C/C=C/Nc2ccc(F)cc2)cc1	4367099	WRTHMRUHGLIQNU-YTLURPJLSA-N	284.309	4.849	30	30	CJEC	
CCC/C=C/CC#CCCCCCO[C@@H](C)OCC	223573585	ACIVXNWXSNKHJP-OZSKJFCKSA-N	266.425	4.696	30	30	CJEC	
C/C(CC/C(C)=N/Nc1ccccc1)=N/Nc1ccccc1	13512459	JRBMZQNRXCXAFK-VBGLAJCLSA-N	294.402	4.743	30	30	CJEC	
COC(=O)c1ccccc1/N=C/[C@@]1(C)CCC=CC1(C)C	103822025	ZEIURLXALIRALL-UIMCMNAESA-N	285.387	4.558	30	30	CJEC	
CCCCCCCCO[P@](=O)(O)Oc1ccccc1	2564117	SDWUQIDETLBAIU-UHFFFAOYSA-N	286.308	4.543	30	30	CJEC	
O=C1/C(=C/c2c[nH]c3ccccc23)CSc2ccccc21	84843	BSDIOKJAHMNJRE-UKTHLTGXSA-N	291.375	4.540	30	30	CJEC	
CCCCCCCCCc1ccc(OC[C@@H](C)O)cc1	100352701	WLCXMYXZQNWTKN-MRXNPFEDSA-N	278.436	4.739	30	30	CJEC	
O=C(C=Cc1ccco1)c1ccc(-c2ccccc2)cc1	2265270057	GYQWBOPWQQNAIH-UHFFFAOYSA-N	274.319	4.843	30	30	CJEC	
CCCCCCCCCCCC/C=C/S(=O)(=O)O	59535773	GHYAHFJIQRUUFA-BUHFOSPRSA-N	276.442	4.699	30	30	CJEC	
CCCCCCCCC/C=C/C=C/C=C/C(=O)OC	197036409	LTSILXIATRERSU-UVKUXWPTSA-N	264.409	4.969	30	30	CJEC	
C[C@H](S)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	43513135	QCKPUXYMYUDRGN-YFKPBYRVSA-N	274.229	4.715	30	30	CJEC	
Fc1ccc(N=CC=CNc2ccc(F)cc2F)c(F)c1	2265279753	LZUKBYXBVILTLB-UHFFFAOYSA-N	294.251	4.571	30	30	CJEC	
CCCCCCCCCCCCCCN1C(=O)C=CC1=O	100054456	FDQMDCGTDRRHJO-UHFFFAOYSA-N	293.451	4.613	30	30	CJEC	
CCCCCCCC(=O)[C@@H](O)CCCCCCC	85858289	GEOUKYZTVQMHGL-HNNXBMFYSA-N	256.430	4.637	30	30	CJEC	
C=CCCCCCCCCC(=O)OC[C@@H](C)CC	5924779	RPJHMIFIFIFHAY-HNNXBMFYSA-N	254.414	4.883	30	30	CJEC	
C=C1C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@H](O)CC[C@H]34)[C@@]2(C)CC1	2265352011	XBIDKWMHMCYHQY-ROMHJBHXSA-N	286.459	4.866	30	30	CJEC	
COC(=O)c1ccccc1/N=C/C[C@@H](C)CC(C)(C)C	6036051	GDZCMPXAZSTQGM-VBEHJTROSA-N	275.392	4.638	30	30	CJEC	
CCCCCCCCCCCC/C=C/OS(=O)(=O)O	81201733	OUSGUIVCOBQTRD-BUHFOSPRSA-N	292.441	4.631	30	30	CJEC	
CCCCCCCCCCCC[N+]1(CC)CCOCC1	105353842	XFUVTDJSLXTNCF-UHFFFAOYSA-N	284.508	4.774	30	30	CJEC	
C=CCC(=C)COc1ccc(CC=C)cc1CC=C	585138893	ITXUCEFZUKXTCJ-UHFFFAOYSA-N	254.373	4.655	30	30	CJEC	
C=C(C)C(=O)OCCCCCCCCCC(C)C	33986256	TUHHNZDBGKJLMZ-UHFFFAOYSA-N	254.414	4.883	30	30	CJEC	
CCCCN1CCC/C1=N\c1ccc(Cl)c(Cl)c1	4474484	MKSYSNRVVYYBIZ-SAPNQHFASA-N	285.218	4.919	30	30	CJEC	in-man
C/C(=N\OCc1ccccc1)c1ccc(C)c(Cl)c1	1384479830	DTEAPBAUZLQLBB-QGOAFFKASA-N	273.763	4.589	30	30	CJEC	
Cc1ccc(N=Cc2ccccc2F)c2c1CC(C)(C)O2	254294900	QIGIGZBEFQMIID-UHFFFAOYSA-N	283.346	4.598	30	30	CJEC	
CCCCCCCCCCCCCC(=O)/C=C/CO	100102977	HHFNZZVOFFAAFC-FYWRMAATSA-N	268.441	4.805	30	30	CJEC	
O=C1C=C(Nc2ccccc2)C[C@H](c2ccc(Cl)cc2)C1	142795	OXHCUZRGFSTGDM-AWEZNQCLSA-N	297.785	4.783	30	30	CJEC	
CCCCCCCCSC(=O)c1ccccc1	2020025	RBWOKKSOBWYZQH-UHFFFAOYSA-N	250.407	4.921	30	30	CJEC	in-man
Fc1cccc(/N=C/c2ccc(Cl)c(Cl)c2)c1	68157	WRNIZQVFUGTNHK-CAOOACKPSA-N	268.118	4.883	30	30	CJEC	
CCCCCc1ccc2c(c1)Cc1cc(C#N)ccc1-2	2159200	XOHCCYVVHUNRMP-UHFFFAOYSA-N	261.368	4.862	30	30	CJEC	
C=C[C@@](C)(CC/C=C(\C)CCC=C(C)C)OC=O	1697426	GJPVEZJRYIBIOD-SFKKXYGYSA-N	250.382	4.577	30	30	CJEC	
CC1(C)CC(=CB2OC(C)(C)C(C)(C)O2)CC(C)(C)C1	306576134	KCDRCLQXYAMNKX-UHFFFAOYSA-N	278.245	4.781	30	30	CJEC	
CCCCc1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)cc1	196302829	WEELYSMWBKIVEQ-BUHFOSPRSA-N	286.224	4.674	30	30	CJEC	
CCCCCC[C@](O)(CCCC)/C(CCCC)=N\O	5820610	ZNEIASKWUMVQPU-CFBLSMTOSA-N	271.445	4.899	30	30	CJEC	
C=C1S/C(=N\c2ccc(C)cc2C)NC1(CC)CC	13463930	CBVXTXQWOPHZPK-UHFFFAOYSA-N	274.433	4.700	30	30	CJEC	
N#Cc1cccc2cccc(Sc3ccccc3)c12	133978	YCBSVOBZKHIOBU-UHFFFAOYSA-N	261.349	4.863	30	30	CJEC	
Clc1ccc(/C=N/c2ccc(-c3csnn3)cc2)cc1	106657	GOWPJTKGBDASAK-RQZCQDPDSA-N	299.786	4.609	30	30	CJEC	
COC(=O)c1ccccc1/N=C/C[C@H](C)CCC=C(C)C	6036261	FOIQCUQRLOGHEZ-DQPIFXJKSA-N	287.403	4.948	30	30	CJEC	
C=C[C@@H](OCc1ccccc1)[C@@H](C=C)OCc1ccccc1	34442576	SIDNFRGHUJGCFX-WOJBJXKFSA-N	294.394	4.529	30	30	CJEC	in-vitro
CCC/C=C/CC#CCCCCCO[C@H](C)OCC	223573630	ACIVXNWXSNKHJP-IWAYRVGRSA-N	266.425	4.696	30	30	CJEC	
C=C(C)C[C@H](C[C@H](C)CCC=C(C)C)OC(C)=O	33637423	CORWEQVTDUHIDS-GDBMZVCRSA-N	252.398	4.657	30	30	CJEC	
CCCCCCCC(=O)OCCCc1ccccc1	100295328	OZLRQNRZFQXBQQ-UHFFFAOYSA-N	262.393	4.523	30	30	CJEC	
c1cc2ccc3cc4c(c5ccc(c1)c2c35)CC[C@@H]1O[C@H]1C4	2020289	GXPGBCCQKKYQHP-OALUTQOASA-N	284.358	4.840	30	30	CJEC	
SCCNCCCCc1ccc(C2CCCCC2)cc1	96328059	YXDNIYPFQZXVTG-UHFFFAOYSA-N	291.504	4.576	30	30	CJEC	
C=CCCCCCCCCC(=O)Oc1ccccc1	5193241	RIYUQGWFHCLLDM-UHFFFAOYSA-N	260.377	4.899	30	30	CJEC	
Cc1cc(Cl)cc2c1C(=O)/C(=N/c1ccccc1)S2	95935962	VQXISXFSVZOTDZ-ICFOKQHNSA-N	287.771	4.667	30	30	CJEC	
C=C[C@@](C)(CCC=C(C)C)OC(=O)c1ccccc1NC	2045164	YSISVWIJMAXDQL-SFHVURJKSA-N	287.403	4.576	30	30	CJEC	
O=C1/C(=C/c2ccc3ccccc3c2)Cc2ccccc21	1043754	IJHNVMLQYGKZIE-LDADJPATSA-N	270.331	4.662	30	30	CJEC	
C=C(C)C(=O)OC[C@@H](CCCC)CCCCCC	2024077	VHGQXSVGGOZFAO-HNNXBMFYSA-N	254.414	4.883	30	30	CJEC	
N#CCC(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1	109042	AHCOXRWFADVFDU-UHFFFAOYSA-N	295.285	4.530	30	30	CJEC	
CCCCCCCCCCCCCCOP(=O)(O)O	36178978	KRIXEEBVZRZHOS-UHFFFAOYSA-N	294.372	4.797	30	30	CJEC	in-vivo
FC1=C(F)c2c(F)c(F)c(F)c3c(F)c(F)c(F)c1c23	2389434	DOVATEMCZVQLKW-UHFFFAOYSA-N	296.116	4.753	30	30	CJEC	
COC(=O)c1ccccc1/N=C/C[C@@H](C)CCC=C(C)C	6020488	FOIQCUQRLOGHEZ-SJPXOZHESA-N	287.403	4.948	30	30	CJEC	
CCCCCCCCCCCC[C@H]1CCOC1=O	100304205	CKVQBYJDENROIT-HNNXBMFYSA-N	254.414	4.861	30	30	CJEC	
CCCCCCCCCOC(=O)C1CCCCC1	103840798	VRJLOADUMBZEBS-UHFFFAOYSA-N	254.414	4.861	30	30	CJEC	
CCCCCC#CC#CCCCCCCCCC(=O)O	2169935	WNNYSRHBDYRXCH-UHFFFAOYSA-N	276.420	4.779	30	30	CJEC	biogenic,in-vitro
CCCC[C@H](CC)/C(=N/O)[C@H](O)[C@H](CC)CCCC	33839119	SLCANKHLTWZHRV-VUOJNIGQSA-N	271.445	4.610	30	30	CJEC	
C=C(OCC)[C@@H]1C(C)(C)C=C(OCC)CC1(C)C	5858649	FECJTTMWFXVFRG-CQSZACIVSA-N	252.398	4.529	30	30	CJEC	
FC(F)(F)Oc1ccccc1/C=N/c1ccc(Cl)cc1	108095	PQWYLCXIOHJKFP-DJKKODMXSA-N	299.679	4.989	30	30	CJEC	
CCCCCCCCCCCCCCC[C@H](O)CO	111871391	FDEPHESLFILWER-KRWDZBQOSA-N	272.473	4.821	30	30	CJEC	
CCCCCCCC1COC(c2ccc(C#N)cc2)OC1	111890347	HJTXWRYYUUFEPX-UHFFFAOYSA-N	287.403	4.580	30	30	CJEC	
C=C(C)C#C[C@](C)(O)[C@@H](C)CSCCCCCCC	1852500	VOAMBOADIPKEHO-IRXDYDNUSA-N	282.493	4.657	30	30	CJEC	
O=C1C(c2cc(Cl)cc(Cl)c2)=C(O)c2ccccc21	111356	WEBPZHDDJVRTMW-UHFFFAOYSA-N	291.133	4.616	30	30	CJEC	
N#Cc1ccc(-c2csc(/N=N/C3CCCC3)n2)cc1	575440521	NVQGZMJXUYBGQU-VHEBQXMUSA-N	282.372	4.708	30	30	CJEC	
C=CC[N@+]1(C)C(C)=C(C)c2c1ccc1ccccc21	263584658	YLXFEARAZWXNID-LJQANCHMSA-N	250.365	4.727	30	30	CJEC	
N#Cc1ccc(Oc2nc3cc(Cl)ccc3s2)cc1	118728	AZSUPJMJNGJBKO-UHFFFAOYSA-N	286.743	4.614	30	30	CJEC	
N#C[C@H](Nc1ccc(Cl)cc1Cl)c1ccccc1	102527	NOFMNLLZKPVXFA-AWEZNQCLSA-N	277.154	4.670	30	30	CJEC	
CC(=O)Nc1ccc(/C=N/c2ccc(C(C)C)cc2)cc1	136860	KNBLVWSCVKRZOJ-XDHOZWIPSA-N	280.371	4.519	30	30	CJEC	
C=C1S/C(=N/c2ccccc2Cl)NC1(CC)CC	3120882	LFSSFCWJFBATOJ-UHFFFAOYSA-N	280.824	4.736	30	30	CJEC	
Cc1nc(-c2ccccc2)sc1C(=O)C=Cc1ccco1	2265269943	WGEPQSRTLAXIRV-UHFFFAOYSA-N	295.363	4.608	30	30	CJEC	
CCCCCCCCCCCc1nnc(SC)n1C	2150489	MSUWRJZRLPTDBG-UHFFFAOYSA-N	283.485	4.610	30	30	CJEC	
N#Cc1cc(-c2ccccc2)cc2c1CCc1ccccc1-2	1038978	SKLIBAASAIFTCP-UHFFFAOYSA-N	281.358	4.991	30	30	CJEC	
C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C/C(=N/N)C=C[C@]3(C)[C@H]1CC2	1083802129	CJBIXOLROSYMSK-YPGUSPKCSA-N	286.463	4.510	30	30	CJEC	
O=C(/C=C/Sc1ccc(Cl)cc1)c1ccc(F)cc1	134190	HQHXSVFDCKSTBU-MDZDMXLPSA-N	292.762	4.968	30	30	CJEC	
N#Cc1cccc(CSc2ccc(Cl)cc2)c1	165883	OXYLCKYKMVCFGL-UHFFFAOYSA-N	259.761	4.504	30	30	CJEC	
C=C1S/C(=N\c2ccc(F)c(Cl)c2)NC1(CC)CC	13463915	ZMTPKDXFUNVANK-UHFFFAOYSA-N	298.814	4.876	30	30	CJEC	
N#Cc1c(Cl)cccc1Oc1ccc(Cl)cc1	142862	XZAJDWWISDLYTR-UHFFFAOYSA-N	264.111	4.657	30	30	CJEC	
C=CC(=O)OC[C@H](C)CCCCCCCCCC	111900161	DTXCLQMVQDIXOO-OAHLLOKOSA-N	254.414	4.883	30	30	CJEC	
CC(C)c1ccc(C(O)=CC(=O)c2ccccc2)cc1	2265289683	SILUULRPHJQGNW-UHFFFAOYSA-N	266.340	4.592	30	30	CJEC	
CC(/N=N/c1ccccc1)=N\Nc1cccc(C)c1	196365496	DXOJJECKAYHNEC-UXHPWICLSA-N	252.321	4.524	30	30	CJEC	
CCCCCCCCCC(=O)OCC1CCCC1	100056970	ACRFCWGJALRWRL-UHFFFAOYSA-N	254.414	4.861	30	30	CJEC	
CSc1scc(-c2ccc(Cl)cc2)c1C#N	96218	PSQCZWWOKDAVQV-UHFFFAOYSA-N	265.790	4.662	30	30	CJEC