smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)Sc1c(Cl)cccc1NC(=O)Nc1ccccc1	171268	AFUZQYLSDYPRHQ-UHFFFAOYSA-N	320.845	5.485	0	30	DKAC	
CCCCCCOC(Cc1ccccc1)OCCCCCC	33611349	LAWXVKVDOJTUAD-UHFFFAOYSA-N	306.490	5.749	0	30	DKAC	
CCCC[C@H](CC)[C@]1(CCCC)Sc2ccccc2N1C	39118994	UXHOUQUONLJVSN-LPHOPBHVSA-N	305.531	6.331	0	30	DKAC	
Cc1ccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)cc1	113859	OBDQPUIYKMXFDC-UHFFFAOYSA-N	319.351	5.804	0	30	DKAC	
CCCCCCc1ccc(-c2ccc(Br)cc2)cc1	66348309	DXHAFXQUSNQAQI-UHFFFAOYSA-N	317.270	6.239	0	30	DKAC	
Cc1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1F	127771	KGHZOHZGUXEUGS-UHFFFAOYSA-N	303.789	5.578	0	30	DKAC	
CCCCOP(=O)(OC=C(Cl)Cl)OCCCC	5514259	LZILLTAAQRALBQ-UHFFFAOYSA-N	305.138	5.021	0	30	DKAC	
COCc1cn([Si](C(C)C)(C(C)C)C(C)C)c2ncccc12	198020287	OXJPATGTUANBLQ-UHFFFAOYSA-N	318.537	5.206	0	30	DKAC	
COc1ccc2[nH]c3c(C)c4ccnc(Cl)c4c(C)c3c2c1	111889743	OBHHXTZLKQPULF-UHFFFAOYSA-N	310.784	5.148	0	30	DKAC	
Cc1ccc(N[C@@H](C)CCC(C)C)cc1N[C@H](C)CCC(C)C	5160827	ZJQSPHVCYCGKIQ-RBUKOAKNSA-N	318.549	6.468	0	30	DKAC	
O[C@@H]1CCCC[C@@H]1c1ccc(SCC2CCCCC2)cc1	2265351914	NAWPTWMHLCURCH-RTBURBONSA-N	304.499	5.378	0	30	DKAC	
Brc1sc(-c2ccccc2)nc1-c1ccccc1	5177665	KKDPGKYZSJFNLZ-UHFFFAOYSA-N	316.223	5.240	0	30	DKAC	
CCCCCC1CCC(CCc2ccc(OCC)cc2)CC1	32172353	LFGDFCLIVISJSO-UHFFFAOYSA-N	302.502	6.405	0	30	DKAC	
COC/C=C(C)\C=C/C=C(C)\C=C/C1=C(C)CCCC1(C)C	38612181	XWULCDOSZPRLEQ-IQCIHMQOSA-N	300.486	6.164	0	30	DKAC	
Cc1ccc(-c2noc([C@H](C)c3ccc(CC(C)C)cc3)n2)cc1	112560	FQJBQIRXBRNFFY-MRXNPFEDSA-N	320.436	5.395	0	30	DKAC	
CC(C)N(Cc1ccccc1)C(=O)Nc1ccc(C(C)(C)C)cc1	154870	ATNFDPFCICIYPG-UHFFFAOYSA-N	324.468	5.427	0	30	DKAC	
CC(C)(C)c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1	3131774	MOQQISWQKCIOPL-UHFFFAOYSA-N	323.219	5.510	0	30	DKAC	
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)[C@H]2c1ccccc1	34065136	UTPKNSJKAVUAOA-SFHVURJKSA-N	322.448	5.333	0	30	DKAC	
CCCCCC[C@H](C/C=C/CCCCCCCC(=O)O)N=[N+]=[N-]	199895988	XRCPMRYVFRFJPE-XLNAKTSKSA-N	323.481	6.397	0	30	DKAC	
Cc1csc2sc(C(=O)Oc3ccc(Cl)cc3)c(C)c12	125635	GJNSZOPLQHVXDB-UHFFFAOYSA-N	322.838	5.452	0	30	DKAC	
C/C1=C/C[C@@]2(C(C)C)CC[C@@](C)(O2)[C@H](O)CC/C(C)=C/CC1	34951210	SSBZLMMXFQMHDP-WTOPSPMMSA-N	306.490	5.168	0	30	DKAC	
Fc1ccc(-c2csc(-c3ccc(Cl)cc3)n2)cc1F	92385	MYLOULHUYSHRME-UHFFFAOYSA-N	307.752	5.409	0	30	DKAC	
Cc1cc([C@H](C)c2ccccc2)cc([C@@H](C)c2ccccc2)c1O	33506558	HTOURGWUDSSDPU-MSOLQXFVSA-N	316.444	6.004	0	30	DKAC	
Clc1ccc2nc(-c3ccc(Cl)c(Cl)c3)cnc2c1	90702	HPUHGSCJHYCIDR-UHFFFAOYSA-N	309.583	5.257	0	30	DKAC	
CC(C)C(=O)Nc1csc(C(F)(F)F)c1-c1ccccc1	108988	SCNGDXNAAUJPGJ-UHFFFAOYSA-N	313.344	5.028	0	30	DKAC	
Cc1ccc2cc(C(C)C)c(O)c3oc(C(=O)C(C)C)cc1c23	14679557	MFIBMNCGUNADDA-UHFFFAOYSA-N	310.393	5.562	0	30	DKAC	biogenic
CC[C@H](C)c1cc(O)c([C@H](C)CC)c([C@H](C)CC)c1[C@H](C)CC	256437196	CBHPYQFMMHSJAU-YLFCFFPRSA-N	318.545	7.446	0	30	DKAC	
CCCCCCc1ccc(CCCCCCCC(=O)OC)o1	14439130	ZZSFTHVENQKCDJ-UHFFFAOYSA-N	308.462	5.459	0	30	DKAC	
COc1ccc(Cc2nc(-c3ccc(Cl)cc3)cs2)cc1	144860	CORJOGHKSSACOM-UHFFFAOYSA-N	315.825	5.063	0	30	DKAC	
CC(C)[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@@]32C)C1	256514770	YPGLTKHJEQHKSS-OXAWTZHMSA-N	306.490	5.366	0	30	DKAC	
Cc1csc(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1	110944	IFUUCSWLFCJYRB-UHFFFAOYSA-N	312.143	5.444	0	30	DKAC	
Cc1ccc([C@@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1	145663	ZWPIGVNTTYJSKX-GFCCVEGCSA-N	322.235	5.101	0	30	DKAC	
CC(C)[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]32C)C1	256514756	YPGLTKHJEQHKSS-JGFIGGHZSA-N	306.490	5.366	0	30	DKAC	
c1ccc2oc([C@H]3CCCC[C@H]3c3nc4ccccc4o3)nc2c1	1855252	NPVQPJGYKUGIOZ-OKILXGFUSA-N	318.376	5.410	0	30	DKAC	
c1ccc(Nc2ncnc3cc(-c4ccccc4)sc23)cc1	117043	CFGQULVUCMKWBV-UHFFFAOYSA-N	303.390	5.102	0	30	DKAC	
CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21	6008178	WSPOMRSOLSGNFJ-UHFFFAOYSA-N	315.869	5.188	0	30	DKAC	biogenic
Clc1cccc(SCc2cccc3ccccc23)c1Cl	4336187	LHYPSXUPIWUSFN-UHFFFAOYSA-N	319.256	6.439	0	30	DKAC	
O=C(O)CCCCCC/C=C/C/C=C/C=C/CCCCCCO	223772878	ZINFIVRDEGYXAB-WCOXURIKSA-N	322.489	5.413	0	30	DKAC	
O=C(Nc1ccc(Cl)cc1)Nc1cc(Cl)sc1Cl	141735	ATSYDUMDYSZPLK-UHFFFAOYSA-N	321.616	5.352	0	30	DKAC	
Fc1ccc(-c2cc(-c3ccccc3)c(-c3ccccc3)o2)cc1	2158204	FRFQUSILSRYKET-UHFFFAOYSA-N	314.359	6.420	0	30	DKAC	
Cc1cc(-c2ccc(-c3cc(C)c(O)c(C)c3)cc2)cc(C)c1O	140530175	HKWOMTDPFWXIBN-UHFFFAOYSA-N	318.416	5.665	0	30	DKAC	
Clc1cc(Cl)cc(Oc2nc(-c3ccccc3)ns2)c1	74731	RTEKOTHIKGIUDD-UHFFFAOYSA-N	323.204	5.304	0	30	DKAC	
CC(C)CCCCCCCCCCOC(=O)c1ccccc1O	33637033	GJXOYLAGGXLISX-UHFFFAOYSA-N	320.473	5.716	0	30	DKAC	
Clc1cc(Cl)c2c(c1)Oc1c(Cl)ccc(Cl)c1O2	5784896	QAUIRDIJIUMMEP-UHFFFAOYSA-N	321.974	6.198	0	30	DKAC	
CCCCCCc1ccnc(-c2cc(CCCCCC)ccn2)c1	72194614	CFRUXDAXNXJISO-UHFFFAOYSA-N	324.512	6.389	0	30	DKAC	
CC(C)CCn1c2ccc(Cl)cc2c2cc(Cl)ccc21	3128834	FAFPOTRLJCULCX-UHFFFAOYSA-N	306.236	6.147	0	30	DKAC	
c1csc(C(=C2CC[C@H]3CCCCN3C2)c2cccs2)c1	39241002	XKIPXPURXMUMAA-OAHLLOKOSA-N	315.507	5.260	0	30	DKAC	
c1ccc(-c2ccc(Cc3ccc(-c4ccccc4)o3)o2)cc1	196131966	ZNFIWXGHBFRARO-UHFFFAOYSA-N	300.357	5.797	0	30	DKAC	
Clc1ccc(-c2csc(N=Cc3ccco3)n2)c(Cl)c1	254340926	LFMCVQJTHUTYHE-UHFFFAOYSA-N	323.204	5.461	0	30	DKAC	
Oc1ccc(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1	2598151	KFRNOFIZNYHJDX-UHFFFAOYSA-N	307.991	5.673	0	30	DKAC	
CC(C)(C)c1csc(-c2ccc(-c3ccccn3)s2)n1	147038	MCYILSZOYHXHBU-UHFFFAOYSA-N	300.452	5.231	0	30	DKAC	
Nc1cc(C(F)(F)F)ccc1Sc1ccc(Cl)cc1	2161994	SPXNEWVVINZELA-UHFFFAOYSA-N	303.736	5.092	0	30	DKAC	
C[C@@H]1CC(C)(C)Oc2cc(C(C)(C)CC(C)(C)C)c(O)cc21	5735560	WPFCIJSORUPKTC-CYBMUJFWSA-N	304.474	5.771	0	30	DKAC	
CCCCCCOc1ccc(Cl)c(OCCCCCC)c1	215913299	DVCXRBBOSKEYRG-UHFFFAOYSA-N	312.881	6.258	0	30	DKAC	
CC(C)(C)c1ccc(NC(=O)c2c(F)cccc2Cl)cc1	1045815	KIIVDKWRWQKMOG-UHFFFAOYSA-N	305.780	5.029	0	30	DKAC	
C[C@@]1(Sc2ccccc2)CC1(c1ccccc1)c1ccccc1	32236864	DKKGXIJGZVZJRU-OAQYLSRUSA-N	316.469	5.927	0	30	DKAC	
N#Cc1cc(-c2ccccc2)oc1N=Cc1c(F)cccc1Cl	254394797	QZTJJTRFJZOQED-UHFFFAOYSA-N	324.742	5.361	0	30	DKAC	
Clc1cc(Cl)c2c(Cl)cc(-c3ccccc3)nc2c1	36075421	MKACOISDPQWEJP-UHFFFAOYSA-N	308.595	5.862	0	30	DKAC	
Clc1cc(Cl)c2c(c1)Oc1cc(Cl)c(Cl)cc1O2	2573794	VPTDIAYLYJBYQG-UHFFFAOYSA-N	321.974	6.198	0	30	DKAC	
C[C@]1(Sc2ccccc2)CC1(c1ccccc1)c1ccccc1	32236866	DKKGXIJGZVZJRU-NRFANRHFSA-N	316.469	5.927	0	30	DKAC	
C[C@H](CCCCCCCCCCCCCCF)CC(=O)O	6036352	DXJUVIXSSUYILQ-QGZVFWFLSA-N	302.474	6.138	0	30	DKAC	
Fc1cc(Cl)cc(-c2cc(Cl)ccc2Cl)c1Cl	199981867	ZZLRHBCOASRJTC-UHFFFAOYSA-N	309.982	6.106	0	30	DKAC	
FC(F)(F)c1cccnc1SCc1ccc(Cl)cc1	123068	LLEBFTHWMAKLMS-UHFFFAOYSA-N	303.736	5.046	0	30	DKAC	
CCCCNC(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1	4382787	GQXBYQVUMGUJRS-UHFFFAOYSA-N	304.478	5.203	0	30	DKAC	
CC[C@H](C)OC(=Nc1cccnc1)c1ccc(Cl)cc1Cl	254608146	OSQNTLOFCFKGLB-NSHDSACASA-N	323.223	5.282	0	30	DKAC	
Cc1ccc(-c2nc(-n3c(C)ccc3C)sc2C)cc1Cl	129031	NBSQRRRHZFUCRD-UHFFFAOYSA-N	316.857	5.488	0	30	DKAC	
CC(C)[C@@H]1CC[C@H]2[C@@H](CC[C@H]3[C@](C)(C(=O)O)CCC[C@]23C)C1	113609069	YPGLTKHJEQHKSS-ASZLNGMRSA-N	306.490	5.366	0	30	DKAC	in-vitro
CCOc1ccc(C=CC(=O)Nc2ccc(C(C)(C)C)cc2)cc1	2265279677	RKYVBSGSEBBHJU-UHFFFAOYSA-N	323.436	5.035	0	30	DKAC	
CC(C)=CCC[C@@H](C)CCOC(=O)OCCc1ccccc1	33637758	SIUXHHHLKJUSAT-QGZVFWFLSA-N	304.430	5.155	0	30	DKAC	
CCCC1=C(CCC)C1=C1C(Cl)=C(Cl)C(Cl)=C1Cl	137767821	JEKMNPQZUZYWII-UHFFFAOYSA-N	324.078	6.585	0	30	DKAC	
COCc1c(C)c(C2CCCC2)c(O)c(C2CCCC2)c1C	141674222	PJBVNWALMGORST-UHFFFAOYSA-N	302.458	5.471	0	30	DKAC	
Cc1cc(Oc2ccnc3cc(Cl)ccc23)cc(C)c1Cl	167552	HOWDXKXSZIBSJZ-UHFFFAOYSA-N	318.203	5.951	0	30	DKAC	
Cc1ccc(-c2csc(-c3ccc(C(C)(C)C)cc3)n2)c(C)c1	4390707	ZIRXCJZZSNCPQH-UHFFFAOYSA-N	321.489	6.391	0	30	DKAC	
CC(C)(C)c1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1	4377443	NUAPATWHXFCGSK-UHFFFAOYSA-N	309.453	5.534	0	30	DKAC	
Cc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cs1	4390718	UGKQQIVBLCDMJC-UHFFFAOYSA-N	303.471	5.419	0	30	DKAC	
CC(C)[C@@H]1CC[C@@H]2[C@H](CC[C@@H]3[C@@](C)(C(=O)O)CCC[C@]32C)C1	256514762	YPGLTKHJEQHKSS-KHKZNYETSA-N	306.490	5.366	0	30	DKAC	
CC(=O)OCCCCCCCCCCCCCCCC(C)C	96327264	RYQOWILSTBHYCK-UHFFFAOYSA-N	312.538	6.667	0	30	DKAC	
CCCCCc1ccc2c(c1)Cc1cc(Br)ccc1-2	2159217	LFBQDSLTNHTMMV-UHFFFAOYSA-N	315.254	5.753	0	30	DKAC	
CCCCCCCCCCCCCCCC[C@H](Cl)C(=O)O	113383179	DQNLLSNNESIVOE-KRWDZBQOSA-N	318.929	6.550	0	30	DKAC	
Cc1cc(SC(=O)N/C=C/c2ccco2)c(C)cc1Cl	81781	WUHVHCKKHVQCNL-AATRIKPKSA-N	307.802	5.022	0	30	DKAC	
CC(C)(C)c1ccc(NC(=O)c2ccc(C(C)(C)C)s2)cc1	111993	BIITYWXHBQCCDL-UHFFFAOYSA-N	315.482	5.595	0	30	DKAC	
Cc1cc(C)c2c(c1)CC(C)(C)c1nc(-c3ccccc3)[nH]c1-2	1048160	GWZJLBOJFIPPFY-UHFFFAOYSA-N	302.421	5.194	0	30	DKAC	
CC(C)(C)c1csc(-c2ccc(OC(F)(F)F)cc2)n1	122503	DHNFQOWGAUDJQX-UHFFFAOYSA-N	301.333	5.006	0	30	DKAC	
Clc1cc(Cl)c2c(c1)oc1ccc(Cl)c(Cl)c12	5784512	PDMFRPIFZAKMLH-UHFFFAOYSA-N	305.975	6.200	0	30	DKAC	
CN(c1cc(C(F)(F)F)c([N+]#N)cc1Cl)C1CCCCC1	33986391	UQZIETWTICSZBK-UHFFFAOYSA-N	318.750	5.612	0	30	DKAC	
CCCCCC1=CC=C(O)[C@@H]2[C@@H]1OC(C)(C)[C@@H]1C=CC(C)=C[C@@H]21	263584174	LQBRFFKRJLTQIJ-HNBVOPMISA-N	314.469	5.491	0	30	DKAC	
CC(C)(C)[C@@H]1CCC(=O)[C@@H](Cc2ccc(Br)cc2)C1	109655018	HVSJLRUHAWXFOK-UONOGXRCSA-N	323.274	5.023	0	30	DKAC	
O=C1c2ccccc2-c2c(-c3ccccc3)ccc3cccc1c23	38633841	LXKMGEHDGRTGNG-UHFFFAOYSA-N	306.364	5.718	0	30	DKAC	
c1ccc(N(c2ccccc2)c2ccc(-c3ccccn3)cc2)cc1	98178233	ZJYVHTLRIRREKC-UHFFFAOYSA-N	322.411	6.218	0	30	DKAC	
c1ccc(-c2ccc(-c3cnc(-c4ccncc4)s3)cc2)cc1	171868	WQHQEKYSBGLVSP-UHFFFAOYSA-N	314.413	5.539	0	30	DKAC	
Cc1cc(OCc2c(C)c(C)c(C)c(C)c2C)ccc1Cl	3161738	VNOMUEITCQGJEX-UHFFFAOYSA-N	302.845	5.770	0	30	DKAC	
C=Cc1cccc([C@@H](O)C=C)c1-c1ccc2ccc(Cl)cc2n1	96327876	LRBXHAMHWSPGLK-IBGZPJMESA-N	321.807	5.418	0	30	DKAC	
O=C(c1ccccc1)c1c(Cl)cc(C(F)(F)F)cc1Cl	1043857	JDQQCAQGKKODAJ-UHFFFAOYSA-N	319.109	5.243	0	30	DKAC	
CC[C@H](C)c1ccccc1NC(=O)c1cc2c(C)cc(C)cc2[nH]1	171605	BHVGBHIHELLNQZ-AWEZNQCLSA-N	320.436	5.551	0	30	DKAC	
CC(C)(C)CC(C)(C)c1cc2c(cc1O)C(C)(C)CC2(C)C	33606401	UCPLXKGSKHNLFC-UHFFFAOYSA-N	302.502	6.065	0	30	DKAC	
Cc1ccc(Cn2ccnc2C=Cc2ccc(Cl)cc2)cc1	2265279438	BZWLANQYTSVWJD-UHFFFAOYSA-N	308.812	5.064	0	30	DKAC	
Cc1ccc(C(O)(c2ccccc2)c2ccccc2)c2ccccc12	4343719	WBNIZGNJORQFLR-UHFFFAOYSA-N	324.423	5.432	0	30	DKAC	
Cc1ccc(N[C@H](C)CCC(C)C)cc1N[C@H](C)CCC(C)C	5160833	ZJQSPHVCYCGKIQ-RTBURBONSA-N	318.549	6.468	0	30	DKAC	
COC(=O)/C=C(C)\C=C\C=C(C)/C=C\C1=C(C)CCCC1(C)C	33955302	SREQLAJQLXPNMC-HPHYBHBGSA-N	314.469	5.691	0	30	DKAC	
Cc1c(C)c(C)c(CSc2nc3ccccc3o2)c(C)c1C	137553	CBBBKQSPUXDGBH-UHFFFAOYSA-N	311.450	5.662	0	30	DKAC	
CCOc1ccc(Cl)cc1[C@@H](CN1CCCCC1)[C@@H](C)CC	3627985	ZVBWFFQRJPHKFY-YJBOKZPZSA-N	323.908	5.354	0	30	DKAC	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@@H](C(C)C)C[C@@H]3CC[C@@H]12	84403430	FJHHBOWEISXQJX-ORAJIYJMSA-N	320.517	5.454	0	30	DKAC	
CCCCCC[n+]1ccccc1C=Cc1ccc(SC)cc1	2265279653	NCWPCHVDSVRPNK-UHFFFAOYSA-N	312.502	5.447	0	30	DKAC	
Clc1ccc2oc(-c3csc(-c4ccccc4)n3)cc2c1	145515	YZSBVAUSIUPYFD-UHFFFAOYSA-N	311.793	5.877	0	30	DKAC	
CCCCCCCCCCCCCCCC[C@@H](F)C(=O)O	113612799	LPSADWNZXPRGHM-QGZVFWFLSA-N	302.474	6.281	0	30	DKAC	
C1CCC(C(OCCN2CCCCC2)C2CCCCC2)CC1	33639069	SVCDWCGZAUQXOJ-UHFFFAOYSA-N	307.522	5.018	0	30	DKAC	
CCCCCCOc1ccc(Br)c2ccccc12	33605364	IDDQEDUFJYAFOE-UHFFFAOYSA-N	307.231	5.561	0	30	DKAC	
C[C@H]1CC(C)(C)c2cc(C3CCCC3)c(O)c(C3CCCC3)c21	33611099	RTODAWILMZRMIW-AWEZNQCLSA-N	312.497	6.492	0	30	DKAC	
Fc1cccc(-c2csc(-c3ccc(C(F)(F)F)cc3)n2)c1	113863	CUDVXEYRSFTYJA-UHFFFAOYSA-N	323.314	5.635	0	30	DKAC	
O=C(Nc1ccccc1)c1cc2ccc3ccccc3c2s1	68797	MRJHKMFTDSLRQA-UHFFFAOYSA-N	303.386	5.307	0	30	DKAC	
O=C(Oc1ccc2ccccc2c1)Oc1ccc2ccccc2c1	85380	VJJMAHPIEWRZKY-UHFFFAOYSA-N	314.340	5.571	0	30	DKAC	
C[C@@H]1CC[C@@H](C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	138079	BIGIDVKLCANQOW-RKDXNWHRSA-N	311.269	5.101	0	30	DKAC	
Clc1cc(Cl)c2oc3c(Cl)c(Cl)ccc3c2c1	5784500	NSDXKMRVQOSASS-UHFFFAOYSA-N	305.975	6.200	0	30	DKAC	
Cc1ccc(C)c(NC(=S)Nc2c(C)cccc2Cl)c1	165032	AGHKXHMDCDGZGM-UHFFFAOYSA-N	304.846	5.074	0	30	DKAC	
CC(C)(C)c1cs/c(=N\c2ccc(Cl)cc2Cl)o1	13468281	UWQMDUOQVXVUCF-VBKFSLOCSA-N	302.226	5.178	0	30	DKAC	
c1ccc(-c2cc(-c3ccccc3)pc(-c3ccccc3)c2)cc1	96332022	SPVWSVYJPGRPFL-UHFFFAOYSA-N	324.363	7.268	0	30	DKAC	
Clc1ccc(Sc2ccc(-c3ccccn3)s2)cc1	149110	KXPJDFMBJGFGOU-UHFFFAOYSA-N	303.839	5.615	0	30	DKAC	
N#Cc1cc(-c2ccccc2)oc1N=Cc1ccc(F)cc1Cl	254760386	ZJIBCBVCVQASRF-UHFFFAOYSA-N	324.742	5.361	0	30	DKAC	
Clc1cc(Cl)c2c(c1)Oc1c(Cl)cc(Cl)cc1O2	900744	OTQFXRBLGNEOGH-UHFFFAOYSA-N	321.974	6.198	0	30	DKAC	in-vitro
CC(C)(C)c1ccc(OC(=O)c2ccc(C(C)(C)C)s2)cc1	3046276	NOJKWTCHUSBDJM-UHFFFAOYSA-N	316.466	5.562	0	30	DKAC	
Clc1ccc(Cl)c2c1Oc1c(Cl)ccc(Cl)c1O2	5784889	QTIIAIRUSSSOHT-UHFFFAOYSA-N	321.974	6.198	0	30	DKAC	
Cc1cc(C(=O)c2cc3cc(Cl)ccc3o2)ccc1Cl	150611	SZNRCBGLJGJTDY-UHFFFAOYSA-N	305.160	5.279	0	30	DKAC	
CCCCCC[C@@H](C/C=C/CCCCCCCC(=O)O)N=[N+]=[N-]	199895933	XRCPMRYVFRFJPE-KQPPXVQYSA-N	323.481	6.397	0	30	DKAC	
C[C@H]1CC[C@H](C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	138082	BIGIDVKLCANQOW-IUCAKERBSA-N	311.269	5.101	0	30	DKAC	
Cc1ccc(-c2csc(COc3ccccc3Cl)n2)cc1	113960	DOAMLZVNZKPKLB-UHFFFAOYSA-N	315.825	5.351	0	30	DKAC	
Clc1cc(Cl)c(-c2sc(Cl)cc2Cl)s1	109863	ZKNJXGDZEIJPSV-UHFFFAOYSA-N	304.050	6.090	0	30	DKAC	
CC1(C)c2cc(Br)ccc2-c2cc3ccccc3cc21	141913029	MQAIWWRJGVSXKV-UHFFFAOYSA-N	323.233	5.909	0	30	DKAC	
Cc1ccc(N[C@H](C)CCC(C)C)cc1N[C@@H](C)CCC(C)C	5160820	ZJQSPHVCYCGKIQ-MOPGFXCFSA-N	318.549	6.468	0	30	DKAC	
CC[C@H](C)c1ccc(NC(=O)C=Cc2ccc(C)cc2C)cc1	2265279695	VLHJOJLAHIYPKK-INIZCTEOSA-N	307.437	5.469	0	30	DKAC	
Cc1c(C(=S)Nc2ccccc2Cl)sc2ccccc12	172475	IHKJORGGPHYLTE-UHFFFAOYSA-N	317.866	5.651	0	30	DKAC	
CC(C)(C)c1ccc(-c2nc(-c3cccc(F)c3)cs2)cc1	4390712	NIXNBGLPGKAMRS-UHFFFAOYSA-N	311.425	5.914	0	30	DKAC	
Cc1sc(-c2ccccc2)nc1-c1ccc(CC(C)C)cc1	4336099	ADVNNMUOMLOIBS-UHFFFAOYSA-N	307.462	5.984	0	30	DKAC	
CC(=O)[C@@H]1CCC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@@]12C	256301445	JGSFSCPYAZYXRL-ZXYIWLIBSA-N	316.529	6.015	0	30	DKAC	
Cc1oc(-c2ccccc2)cc1C(=O)Nc1ccccc1Cl	114497	MXSNUVXQMXZSKY-UHFFFAOYSA-N	311.768	5.161	0	30	DKAC	
CC(C)(C)c1ccc(NC(=O)N[C@@H]2CCCc3ccccc32)cc1	152237	CFBUZPTXMONNMO-LJQANCHMSA-N	322.452	5.183	0	30	DKAC	
COC(=O)[C@H](C)CCC[C@@H](C)CCC[C@H](C)CCCC(C)C	36387887	LCWYDFQCGCPILG-CEXWTWQISA-N	312.538	6.235	0	30	DKAC	
O=C1C[C@H](c2cc(Cl)cc(Cl)c2)Sc2ccccc2N1	110046	TUVSQRMJTUJPQD-CQSZACIVSA-N	324.232	5.169	0	30	DKAC	
Cc1c(CC(=O)Nc2ccc(Cl)cc2)sc2ccccc12	172264	BAHPFFAPEHSUGS-UHFFFAOYSA-N	315.825	5.044	0	30	DKAC	
c1ccc2c(c1)CCc1ccccc1C2CCCN1CCCCC1	2015456	DDBYAEYUYNLLAM-UHFFFAOYSA-N	319.492	5.183	0	30	DKAC	
Cc1ccc(-c2nc(N)ncc2N=Nc2cccc(C)c2C)cc1	254398998	PESMYRWEBZZSMH-UHFFFAOYSA-N	317.396	5.066	0	30	DKAC	
CC/C=C/[C@@]1(CCC)N=C(CCCC)C(CCC)=C1CCC	223764330	ATMXFLLVTBOMSU-GUOCTKQSSA-N	303.534	7.033	0	30	DKAC	
O=C1C[C@@H](c2cccc3ccccc23)Sc2ccccc2N1	84991	TWVQQNYBVWRJFX-SFHVURJKSA-N	305.402	5.015	0	30	DKAC	
Cc1cc(Oc2ccnc3cc(Cl)ccc23)ccc1Cl	167570	LGMZKMQJGYPIFO-UHFFFAOYSA-N	304.176	5.642	0	30	DKAC	
CC(C)(C)c1ccc(OC(=O)c2ccc(Cl)c(Cl)c2)cc1	3131773	LZKKYQFPEOSNFN-UHFFFAOYSA-N	323.219	5.510	0	30	DKAC	
Clc1ccc(SCc2ccsc2-c2ncns2)cc1	108527	BTOMWPBXZNHDIL-UHFFFAOYSA-N	324.883	5.212	0	30	DKAC	
Cc1ccc([C@@H](c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1	238790896	MRNJMTGEVFVSIW-AWEZNQCLSA-N	317.618	5.636	0	30	DKAC	
Clc1ccc2c(Cl)cc(-c3ccccc3)nc2c1Cl	36075425	ZQGSYFBFTZAGDW-UHFFFAOYSA-N	308.595	5.862	0	30	DKAC	
CC1=Nc2ccccc2[C@H]1/C=C/C1=[N+](C)c2ccccc2C1(C)C	100178953	RCNDTZYHQDTFHS-VUSFMPOISA-N	315.440	5.139	0	30	DKAC	
CCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21	34064449	QHCQSGYWGBDSIY-HZPDHXFCSA-N	300.442	5.346	0	30	DKAC	biogenic,in-vitro
S=C1C=C(N2CCCCC2)C[C@H](c2ccc(Cl)cc2)S1	100217870	ZDDQACQWEZCASX-OAHLLOKOSA-N	323.914	5.215	0	30	DKAC	
CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@H]21	6273128	YSBFLLZNALVODA-RTBURBONSA-N	312.497	6.375	0	30	DKAC	biogenic
CCCCCCC(SCc1ccco1)SCc1ccco1	38647531	VIWIRDPFLLRHDY-UHFFFAOYSA-N	324.511	6.336	0	30	DKAC	
Clc1ccc(N=Cc2nc(-c3ccccc3)[nH]c2Cl)cc1	263630475	XBQKFGVGSHYUBX-UHFFFAOYSA-N	316.191	5.134	0	30	DKAC	
CC(C)CCCCCc1cccc(O)c1CCCCCC(C)C	98090170	FNRRHKQTVNDRSJ-UHFFFAOYSA-N	318.545	6.910	0	30	DKAC	
Clc1ccc(Cl)c(Sc2ncnc3ccsc23)c1	117202	YEEUUNSEVKAIMH-UHFFFAOYSA-N	313.234	5.149	0	30	DKAC	
CC(=O)[C@@H]1CCC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@@]12C	256301432	JGSFSCPYAZYXRL-LRUMIOPTSA-N	316.529	6.015	0	30	DKAC	
CCCCCC[C@H]1C/C=C\CC/C=C\CC(=O)OC/C=C\C1	33954719	AQAGCHUHSHTBLP-DIXFWJRFSA-N	304.474	5.749	0	30	DKAC	
CCCC[C@](C)(CO)CCCCCC[C@](C)(CO)CCCC	33886512	JSYLPSHHGLVWRP-BGYRXZFFSA-N	314.554	5.705	0	30	DKAC	
CCCC(C)(C)c1ccc2c(c1)OC(C)(C)[C@H]1CC=C(C)C[C@@H]21	6273127	YSBFLLZNALVODA-OALUTQOASA-N	312.497	6.375	0	30	DKAC	biogenic
CC(C)CCCCCOP(=O)(O)OCCCCCC(C)C	5758467	SNAMIIGIIUQQSP-UHFFFAOYSA-N	322.426	5.553	0	30	DKAC	
Clc1ccc(SCc2csc(-c3ccsc3)n2)cc1	109594	OLVZARTUSQCKFD-UHFFFAOYSA-N	323.895	5.817	0	30	DKAC	
FC(F)(F)c1ccncc1-c1ncc(-c2cccc(Cl)c2)o1	77667	HBVIQHQLOHSYCC-UHFFFAOYSA-N	324.689	5.076	0	30	DKAC	
Clc1cccc(Cl)c1CSCc1cc2ccccc2o1	101787	NWLYIIHGMAWUED-UHFFFAOYSA-N	323.244	6.173	0	30	DKAC	
Cc1cc(C2(c3cc(C)c(O)c(C)c3)CCCCC2)cc(C)c1O	2158835	BWCAVNWKMVHLFW-UHFFFAOYSA-N	324.464	5.582	0	30	DKAC	
CCCCc1ccc(/C(Cl)=C\c2ccc(OCC)cc2)cc1	6661275	YEJFQWHGEFCWJX-HMMYKYKNSA-N	314.856	6.165	0	30	DKAC	
COc1cc2c(cc1C(C)C)CC[C@H]1C(C)(C)C(=O)CC[C@]21C	32276045	AEJKGOPTGKZBGN-GHTZIAJQSA-N	314.469	5.028	0	30	DKAC	
Brc1ccc2c(c1)C1(CCCCC1)c1ccccc1-2	90549910	JLBXMPBCAYRQSZ-UHFFFAOYSA-N	313.238	5.680	0	30	DKAC	
CCCCCC1=CC=C(O)[C@@H]2[C@@H]1OC(C)(C)[C@H]1C=CC(C)=C[C@@H]21	263584176	LQBRFFKRJLTQIJ-PIKOESSRSA-N	314.469	5.491	0	30	DKAC	
O[C@@H]1CCCC[C@H]1c1ccc(SCC2CCCCC2)cc1	2265351913	NAWPTWMHLCURCH-RBUKOAKNSA-N	304.499	5.378	0	30	DKAC	
O[C@H]1CCCC[C@@H]1c1ccc(SCC2CCCCC2)cc1	2265351911	NAWPTWMHLCURCH-MOPGFXCFSA-N	304.499	5.378	0	30	DKAC	
Cl/C=C\c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	111367460	FHYTVYKUXNWGBE-UPHRSURJSA-N	310.822	6.163	0	30	DKAC	
CCCCC[C@H]1O[C@H]1C/C=C/C=C/CC/C=C/CCCC(=O)O	263618703	VBISUYGKFARLLP-FNOMBGBXSA-N	320.473	5.428	0	30	DKAC	
Fc1cccc(-c2cc(Cl)cc(Cl)c2Cl)c1Cl	299803427	PQTOHSVWBHTQFG-UHFFFAOYSA-N	309.982	6.106	0	30	DKAC	
Clc1cc(Cl)c2c(c1)Oc1ccc(Cl)c(Cl)c1O2	5784477	QIKHBBZEUNSCAF-UHFFFAOYSA-N	321.974	6.198	0	30	DKAC	
Fc1cccc(-c2csc(COc3ccccc3Cl)n2)c1	113974	CCXHJSDSDXCLHD-UHFFFAOYSA-N	319.788	5.182	0	30	DKAC	
CC[C@H](C)c1cc(O)c([C@H](C)CC)c([C@@H](C)CC)c1[C@@H](C)CC	256437191	CBHPYQFMMHSJAU-NXOAAHMSSA-N	318.545	7.446	0	30	DKAC	
Clc1cc(Cl)c2c(c1)C=C1CCCC[C@]1(N1CCCC1)O2	20414118	JEKWLWCLEGWHQG-KRWDZBQOSA-N	324.251	5.135	0	30	DKAC	
c1ccc(-c2[nH]c3ccccc3c2CCN2CCCCCC2)cc1	1489866	SXZFPSNZDICOEH-UHFFFAOYSA-N	318.464	5.253	0	30	DKAC	
Clc1ccc(SCc2ccc(-c3csnn3)cc2)cc1	106193	LLILIEJZOMTIQR-UHFFFAOYSA-N	318.854	5.151	0	30	DKAC	
CCC[C@H]1CC[C@H]([C@H]2CO[C@H](c3ccc(F)c(F)c3)OC2)CC1	257373018	UMHDLDNNYRPGLC-LWVMJUDXSA-N	324.411	5.233	0	30	DKAC	
CC(=O)[C@@H]1CCC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C	256301437	JGSFSCPYAZYXRL-XZNYGTFNSA-N	316.529	6.015	0	30	DKAC	
[O]c1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1	113540461	JBBGEPSUMUPYOW-UHFFFAOYSA-N	321.399	6.831	0	30	DKAC	
CCCCCCCCCCCC/C=C/[C@@H](CC(=O)O)C(=O)O	113044740	PFBBCIYIKJWDIN-VUSFMPOISA-N	312.450	5.029	0	30	DKAC	
O=C(O)c1ccccc1Nc1cc(Cl)cc(Cl)c1Cl	39127667	BZTUQSMAEGRQHD-UHFFFAOYSA-N	316.571	5.089	0	30	DKAC	
Cc1c(COc2ccc(Cl)cc2Cl)sc2ccccc12	3086623	DMDLAAFRDRINLK-UHFFFAOYSA-N	323.244	6.096	0	30	DKAC	
Fc1cccc(Cl)c1CSCc1ccc(Cl)cc1	139975	ZHHNTIQMYURLNR-UHFFFAOYSA-N	301.213	5.566	0	30	DKAC	
C/C(=C\c1ccc(C)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C	95741959	NWBMMYQZVGLDAY-OBGWFSINSA-N	318.504	6.905	0	30	DKAC	
CC(C)[C@@H]1CC[C@@H]2[C@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(=O)O)C1	256514766	YPGLTKHJEQHKSS-MJKUBCPDSA-N	306.490	5.366	0	30	DKAC	
c1ccc(C2=NN(c3ccccc3)[C@H](c3ccccc3)S2)cc1	96331978	SWPRIPRBPAZHRB-FQEVSTJZSA-N	316.429	5.300	0	30	DKAC	
CC(C)=CCC[C@@H](C)[C@@H]1CC/C(C)=C\CCC2=C1C(=O)OC2	5132443	JBDGMKIVDKWNHE-DKSWFMATSA-N	302.458	5.359	0	30	DKAC	
CC(C)Cc1ccc(C=CC(=O)Nc2ccc(C(C)C)cc2)cc1	2265279595	CVYLSLRIZOMKMN-UHFFFAOYSA-N	321.464	5.660	0	30	DKAC	
O=[PH]([C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	2265340005	KSPQHGMECVEYEN-RWTPHSKKSA-N	318.441	5.484	0	30	DKAC	
CC(C)(C)[C@H]1CCC(=O)[C@H](Cc2ccc(Br)cc2)C1	109655016	HVSJLRUHAWXFOK-KGLIPLIRSA-N	323.274	5.023	0	30	DKAC	
S=C(OCc1ccccc1)N(c1ccccc1)c1ccccc1	205072732	GLTKCOBYKMGPHX-UHFFFAOYSA-N	319.429	5.326	0	30	DKAC	
CCCCCC1CCC(c2ccc(C=CC(=O)OC)cc2)CC1	2265271966	RAMXGIXSKNISBL-UHFFFAOYSA-N	314.469	5.727	0	30	DKAC	
Cc1cc2ncc(-c3ccc(Cl)c(Cl)c3)nc2cc1C	90709	FAKOLCHUWYHGFZ-UHFFFAOYSA-N	303.192	5.220	0	30	DKAC	
CC(C)c1c(O)ccc2c1[C@H](O)C[C@H]1C(C)(C)CCC[C@]21C	5963330	KTESLAVYKYMODC-GQIGUUNPSA-N	302.458	5.037	0	30	DKAC	biogenic
CC[C@H](C)c1cc(O)c([C@H](C)CC)c([C@@H](C)CC)c1[C@H](C)CC	256437181	CBHPYQFMMHSJAU-HZMVEIRTSA-N	318.545	7.446	0	30	DKAC	
CC(C)(C)c1ccc(NC2CCN(Cc3ccccc3)CC2)cc1	4366727	FNGBDRNGYNKNFP-UHFFFAOYSA-N	322.496	5.061	0	30	DKAC	
CC(C)(C)CC(C)(C)c1ccc(O)c(C(C)(C)CC(C)(C)C)c1	5439312	DNYCICZKXQGHBJ-UHFFFAOYSA-N	318.545	6.820	0	30	DKAC	
Cc1c(-c2csc(-c3ccncc3)n2)sc2ccccc12	172271	BATAOFNFLPHXLO-UHFFFAOYSA-N	308.431	5.395	0	30	DKAC	
CCc1cccc(CC)c1Nc1nc2ccc(C(C)C)cc2s1	4347920	YBYSMXCGBGWWGD-UHFFFAOYSA-N	324.493	6.288	0	30	DKAC	
Cc1ccc2cc(C(C)C)c(O)c3c2c1C(=O)CCC(C)(C)O3	107352664	RKQKZFFJERBAPU-UHFFFAOYSA-N	312.409	5.111	0	30	DKAC	biogenic
N#Cc1cc(-c2ccccc2)oc1N=Cc1ccc(Cl)cc1	254622490	BSCRGNKZTGXYRX-UHFFFAOYSA-N	306.752	5.222	0	30	DKAC	
O=C(Oc1ccc(C2CCCCC2)cc1)c1cccc(Cl)c1	4344516	DWRZOYCXBDHEOR-UHFFFAOYSA-N	314.812	5.607	0	30	DKAC	
O=C(Sc1ccc(Cl)cc1)c1ccc(C(F)(F)F)cc1	120336	KRFNWHPVKUYNOQ-UHFFFAOYSA-N	316.731	5.291	0	30	DKAC	
COc1cc(/C=C/c2ccc(OCC=C(C)C)cc2)cc(OC)c1	200472195	NVRMYKCCULLFNQ-AATRIKPKSA-N	324.420	5.219	0	30	DKAC	
CCC[C@H]1CC[C@H](C[C@H](F)[C@H](F)COc2ccccc2)CC1	1080982409	USQRHUAOPDZNRW-PBWTXFEYSA-N	310.428	5.738	0	30	DKAC	
CC1(C)[C@H]2CC[C@@]1(C)[C@@H](NCc1ccc(-c3ccccc3)cc1)C2	256533571	MDFYMXKAHTUGIP-FUDKSRODSA-N	319.492	5.658	0	30	DKAC	
Clc1ccc2c(c1)-c1c(cnc3ccc(Cl)cc13)CO2	108486	CKFLUBMCEZETQZ-UHFFFAOYSA-N	302.160	5.101	0	30	DKAC	
Cc1c(-c2cc(C(F)(F)F)[nH]n2)sc2ccc(Cl)cc12	114791	MOUUYSGJRRAYPI-UHFFFAOYSA-N	316.735	5.272	0	30	DKAC	
Cc1ccc([C@H](C)NC(=O)c2ccc(Cl)c(Cl)c2)c(C)c1	4323733	ZWPIGVNTTYJSKX-LBPRGKRZSA-N	322.235	5.101	0	30	DKAC	
Oc1c(C2CCCCCCC2)cccc1C1CCCCCCC1	5784324	IAFDAEJVICEKQL-UHFFFAOYSA-N	314.513	7.048	0	30	DKAC	
CC(C)c1ccc(N2C=[N+](C)c3ccc(C(C)C)cc3C2)cc1	3119089	ZFTBVOYQLNGQIJ-UHFFFAOYSA-N	307.461	5.256	0	30	DKAC	
c1ccc(-c2ncn(C3CCCCCC3)c2-c2ccccc2)cc1	5286418	FZMDNAHTVVQXSL-UHFFFAOYSA-N	316.448	6.112	0	30	DKAC	
CCCCC[C@@H]1O[C@H]1C/C=C/C=C/CC/C=C/CCCC(=O)O	263618706	VBISUYGKFARLLP-UMDALZKZSA-N	320.473	5.428	0	30	DKAC	
CC[C@H](C)c1cc(O)c([C@H](C)CC)c([C@H](C)CC)c1[C@@H](C)CC	256437186	CBHPYQFMMHSJAU-MWDXBVQZSA-N	318.545	7.446	0	30	DKAC	
CC1(C)CCC2=C1Cc1c(Cl)c(Cl)c(Cl)c(Cl)c12	2074625	AQZJCAZSWRJGAA-UHFFFAOYSA-N	322.062	6.430	0	30	DKAC	
Cc1nc2c(C)cccc2c2c1CCN2c1ccc(Cl)cc1	159002	PQBZAOHUIDOXPH-UHFFFAOYSA-N	308.812	5.199	0	30	DKAC	
Clc1ccc(Sc2nc(-c3ccccc3)ns2)cc1	74719	BGJZJYOWYHZROB-UHFFFAOYSA-N	304.827	5.010	0	30	DKAC	
FC(F)(F)c1ccc(SCc2ccc(Cl)cc2)nc1	121554	ZBPJAKSRODMBKP-UHFFFAOYSA-N	303.736	5.046	0	30	DKAC	
c1csc(C(=C2CC[C@@H]3CCCCN3C2)c2cccs2)c1	39241001	XKIPXPURXMUMAA-HNNXBMFYSA-N	315.507	5.260	0	30	DKAC	
CCC[C@H]1CC[C@H](c2ccc(-c3ccc(C)cc3)c(F)c2)CC1	248107930	RGJRWCHGEIINRW-IYARVYRRSA-N	310.456	6.875	0	30	DKAC	
CCCCCc1ccc(-c2ccc(Br)cc2F)cc1	113336359	BYMWTPNAGOZPEF-UHFFFAOYSA-N	321.233	5.988	0	30	DKAC	
CCCCCCCCCCCC/C=C/[C@H](CC(=O)O)C(=O)O	113044744	PFBBCIYIKJWDIN-FIFPYPGSSA-N	312.450	5.029	0	30	DKAC	
O=C1SC(=CNc2ccc(Cl)c(Cl)c2)c2ccccc21	2265279502	YEUQAGMGGOKKBP-UHFFFAOYSA-N	322.216	5.291	0	30	DKAC	
CC(C)c1c(O)c(N)cc2c1CC[C@H]1C(C)(C)CCC[C@]21C	5835536	RLJSPSXYQAOQAZ-OXJNMPFZSA-N	301.474	5.128	0	30	DKAC	
Cc1cc(C)cc(Cn2ccc3cc(Br)ccc32)c1	128638863	WVADTOXSGINBGO-UHFFFAOYSA-N	314.226	5.069	0	30	DKAC	
CC(C)(C)c1ccc(Oc2ccc(Br)cc2)cc1	59882112	JKJAXUZDFRSBML-UHFFFAOYSA-N	305.215	5.539	0	30	DKAC	
O=[N+]([O-])c1ccc(Oc2ccc(Cl)c(Cl)c2Cl)cc1	2598155	YFQQNXUENVPACQ-UHFFFAOYSA-N	318.543	5.347	0	30	DKAC	
COc1ccc(-c2nc3c4ccccc4ccc3n2C(C)C)cc1	796	XVDXNSRMHBAVAX-UHFFFAOYSA-N	316.404	5.446	0	30	DKAC	in-man
Clc1ccc(Cl)c2c(Cl)cc(-c3ccccc3)nc12	36075422	LTDHPZLXWPOFSS-UHFFFAOYSA-N	308.595	5.862	0	30	DKAC	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/CO)CCC[C@@]21C	1857792984	SHZAVEZXHOKARK-FEYVTGSTSA-N	304.518	5.606	0	30	DKAC	
c1ccc(-c2csc(-c3cccc(-n4cccc4)c3)n2)cc1	1047323	ULVCWFOQYULIFH-UHFFFAOYSA-N	302.402	5.268	0	30	DKAC	
Cc1cc(OCc2c(C)c(C)c(C)c(C)c2C)cc(C)c1Cl	3161732	POVKDWHMMGSKQO-UHFFFAOYSA-N	316.872	6.078	0	30	DKAC	
Cc1cc([C@@H](C)c2ccccc2)cc([C@H](C)c2ccccc2)c1O	33506559	HTOURGWUDSSDPU-ZWKOTPCHSA-N	316.444	6.004	0	30	DKAC	
C=Cc1cccc([C@H](O)C=C)c1-c1ccc2ccc(Cl)cc2n1	96327875	LRBXHAMHWSPGLK-LJQANCHMSA-N	321.807	5.418	0	30	DKAC	
Cc1ccc(CSc2ncc(C(F)(F)F)cc2Cl)cc1	122951	HAYRORCLDDQDOK-UHFFFAOYSA-N	317.763	5.355	0	30	DKAC	
Oc1cccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)c1	2526174	FNSUIQQZIUKGPW-UHFFFAOYSA-N	307.991	5.673	0	30	DKAC	biogenic,in-vitro
Clc1cc(Cl)c2c(c1)C=C1CCCC[C@@]1(N1CCCC1)O2	20414121	JEKWLWCLEGWHQG-QGZVFWFLSA-N	324.251	5.135	0	30	DKAC	
CC1(C)[C@H]2CC[C@@]1(C)[C@H](NCc1ccc(-c3ccccc3)cc1)C2	101216281	MDFYMXKAHTUGIP-XJUOHMSHSA-N	319.492	5.658	0	30	DKAC	
Cc1ccc([C@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1	4336664	ZDTNKHNZNGPMJY-JOCHJYFZSA-N	312.416	5.351	0	30	DKAC	
CCC[C@H]1CC[C@H](C[C@@H](F)[C@H](F)COc2ccccc2)CC1	1080982410	USQRHUAOPDZNRW-PSBWJHGTSA-N	310.428	5.738	0	30	DKAC	
Fc1cccc(Cl)c1CSc1ccc(C(F)(F)F)cn1	69818	IPXMYGLWQUARBL-UHFFFAOYSA-N	321.726	5.185	0	30	DKAC	
CCc1ccc2c(c1)Sc1ccccc1/C2=C\CCN(C)C	33984554	YZFHKVWFDPEQLP-CXUHLZMHSA-N	309.478	5.097	0	30	DKAC	
Cc1cc2c(cc1C)CSC1(CC(C)(C)C[C@@H]1C)SC2	2148851	FZMQZXZAQKHHKM-AWEZNQCLSA-N	306.540	5.936	0	30	DKAC	
CCCCCCCCCCCCCCSCCC(=O)O	111466190	OWXXRDGGTZWLQY-UHFFFAOYSA-N	302.524	5.895	0	30	DKAC	
Clc1ccc2c(c1)N[C@@H](c1ccc(Cl)c(Cl)c1)O2	144460	ITPXTARLABAATK-CYBMUJFWSA-N	300.572	5.150	0	30	DKAC	
C(=C(c1ccccc1)c1ccccc1)c1cc(-c2ccccc2)n[nH]1	5647156	RVKYDEQPDQCXLS-UHFFFAOYSA-N	322.411	5.666	0	30	DKAC	
C[C@@]12CCCC=C1CC(c1ccccc1)(c1ccccc1)CC2	111342752	MCNKCOINRZGENK-QFIPXVFZSA-N	302.461	6.273	0	30	DKAC	
CC(C)c1ccc(NC(=S)Nc2ccccc2Cl)cc1	79291	HITCYSYJLWSKLM-UHFFFAOYSA-N	304.846	5.272	0	30	DKAC	
c1ccc(-c2ccc([C@@H](Cc3c[nH]cn3)c3ccccc3)cc2)cc1	33882863	ACDFGPARZXCRHD-QHCPKHFHSA-N	324.427	5.451	0	30	DKAC	
CC(C)C1=CC2=CC[C@H]3[C@](C)(C(=O)Cl)CCC[C@]3(C)[C@H]2CC1	36047637	DUUZGQPIIHHAPA-ONCXSQPRSA-N	320.904	5.887	0	30	DKAC	
CCCc1cnc(-c2ccc([C@H]3CC[C@H](CCC)CC3)cc2)nc1	642774931	UQCKRCVGOWCERF-UAPYVXQJSA-N	322.496	6.170	0	30	DKAC	
O=C(Nc1ccc(Cl)c(Cl)c1Cl)c1ccccc1F	140364	WYKDSHKYVJWEOB-UHFFFAOYSA-N	318.562	5.038	0	30	DKAC	
S=C1C=C(N2CCCCC2)C[C@@H](c2ccc(Cl)cc2)S1	100217865	ZDDQACQWEZCASX-HNNXBMFYSA-N	323.914	5.215	0	30	DKAC	
Cc1c(-c2csc(-c3ccccc3)n2)sc2ccccc12	172268	KRMBUZSPTBESLV-UHFFFAOYSA-N	307.443	6.000	0	30	DKAC	
CC(C)[C@@H](C)/C=C/[C@@H](C)[C@@H]1CC[C@H]2/C(=C/CO)CCC[C@]12C	216394422	SHZAVEZXHOKARK-HGKDCTLXSA-N	304.518	5.606	0	30	DKAC	
O=c1c(Cc2ccc(Cl)c(Cl)c2)csc2ccccc12	4321776	IPNIBPBKQOWVAG-UHFFFAOYSA-N	321.228	5.159	0	30	DKAC	
FC(F)(F)c1ccc(CSc2ccc(Cl)cc2)cc1	120485	IOSHVIYJRBDSNN-UHFFFAOYSA-N	302.748	5.651	0	30	DKAC	
C/C=C/c1ccc2c(/C=C/C)c(/C=C/C)c(/C=C/C)nc2c1O	223615244	TYOGKSVKSHACIX-HFBXSBKTSA-N	305.421	6.073	0	30	DKAC	
Cc1ccc2cc(-c3ccc(C4CCCCC4)cc3)c(N=O)n2c1	5700818	SOYWCJXWWUBRDP-UHFFFAOYSA-N	318.420	6.360	0	30	DKAC	
CCCCCP(=O)(Oc1ccccc1)Oc1ccccc1	38652720	GRKDCROEGSBEOZ-UHFFFAOYSA-N	304.326	5.528	0	30	DKAC	
Cc1oc(CSc2ccccc2)cc1-c1cccc(Cl)c1	223761476	LATRAAQZZKPZKX-UHFFFAOYSA-N	314.837	6.201	0	30	DKAC	
O=C1SC(=CNc2cc(Cl)ccc2Cl)c2ccccc21	2265279433	AGODHHVMQHNNOI-UHFFFAOYSA-N	322.216	5.291	0	30	DKAC	
Cc1ccccc1-c1ncc(-c2ccc(Br)cc2)o1	166726	LPGSLDJZUSSNGV-UHFFFAOYSA-N	314.182	5.080	0	30	DKAC	
C/C=C/c1cc(OC)c2oc(-c3ccc4c(c3)OCO4)c(C)c2c1	29055958	NVTXHVICBMWICL-SNAWJCMRSA-N	322.360	5.179	0	30	DKAC	
C[C@@H](CCCCCCCCCCCCCCF)CC(=O)O	6020556	DXJUVIXSSUYILQ-KRWDZBQOSA-N	302.474	6.138	0	30	DKAC	
CCCC[C@@](C)(CO)CCCCCC[C@](C)(CO)CCCC	33886513	JSYLPSHHGLVWRP-WOJBJXKFSA-N	314.554	5.705	0	30	DKAC	
CCCCC[C@@H](O)/C=C\C=C/C/C=C\C/C=C/CCCC(=O)O	33822378	JSFATNQSLKRBCI-PIWBHNOUSA-N	320.473	5.188	0	30	DKAC	
c1ccc([C@@H]2C[C@@H](c3ccccc3)N(c3ccccc3)O2)cc1	3149867	VSFTVFBJKLFFHU-SFTDATJTSA-N	301.389	5.311	0	30	DKAC	
CCCCCC[C@@H]1C/C=C\CC/C=C\CC(=O)OC/C=C\C1	33954718	AQAGCHUHSHTBLP-IZUVVBKDSA-N	304.474	5.749	0	30	DKAC	
C[C@@H]1CC(C)(C)c2cc(C3CCCC3)c(O)c(C3CCCC3)c21	33611098	RTODAWILMZRMIW-CQSZACIVSA-N	312.497	6.492	0	30	DKAC	
Clc1ccc2c(c1)oc1c(Cl)cc(Cl)c(Cl)c12	5844761	MFURKMJLDQBHRA-UHFFFAOYSA-N	305.975	6.200	0	30	DKAC	
Cc1ccccc1Oc1ccc(N)c(Oc2ccccc2C)c1	1855788	LHEPTIRLRDQRQR-UHFFFAOYSA-N	305.377	5.470	0	30	DKAC	
Cc1c(C2CCCC2)cc(C2CCCC2)c(O)c1C1CCCC1	33605069	LUNVGTDAAFIKFA-UHFFFAOYSA-N	312.497	6.673	0	30	DKAC	
Cc1onc(-c2ccc(Br)cc2)c1-c1ccccc1	44137722	OTGYRRGOZRCIPW-UHFFFAOYSA-N	314.182	5.080	0	30	DKAC	
Cc1cc2c(cc1C)CSC(c1ccccc1Cl)SC2	3046287	BOHWHZAMJYSAAH-UHFFFAOYSA-N	320.910	6.136	0	30	DKAC	
CCCC[C@@H](CC)[C@@]1(CCCC)Sc2ccccc2N1C	39118989	UXHOUQUONLJVSN-VQIMIIECSA-N	305.531	6.331	0	30	DKAC	
CC1=C(/C=C/[C@H](C)OC(=O)Cc2ccccc2)C(C)(C)CCC1	38647391	NSLVGUNYRZBFJP-UJGDBWEASA-N	312.453	5.244	0	30	DKAC	
O=[N+]([O-])c1cc2c3c(cc4cccc5ccc1c3c54)-c1ccccc1-2	34413024	HYDTVZVCQPPZDD-UHFFFAOYSA-N	321.335	6.140	0	30	DKAC	
c1ccc(Nc2ccc(Nc3ccccc3)c3ccccc23)cc1	141634394	VPGCXUPROOEMER-UHFFFAOYSA-N	310.400	6.327	0	30	DKAC	
Cc1csc(NC(=O)Nc2ccc(Cl)cc2Cl)c1	82446	IGWUSOWYJWDFJK-UHFFFAOYSA-N	301.198	5.007	0	30	DKAC	
CC(C)(C)c1csc(-c2ccc(-c3cccs3)s2)n1	110749	ONCDVKUZWHZLNM-UHFFFAOYSA-N	305.493	5.898	0	30	DKAC	
CCCC[C@H](CC)[C@@]1(CCCC)Sc2ccccc2N1C	39118991	UXHOUQUONLJVSN-QFBILLFUSA-N	305.531	6.331	0	30	DKAC	
CC[C@H]1CC[C@H]([C@H]2CC=C(c3cc(F)c(F)c(F)c3)CC2)CC1	263590209	ZTTFKJRQMHMHDT-KKUMJFAQSA-N	322.414	6.504	0	30	DKAC	
CC(=O)c1sc(-c2ccc(-c3cccs3)s2)nc1C	110759	KXYXYKFSCQQFGN-UHFFFAOYSA-N	305.449	5.111	0	30	DKAC	
Cc1oc2ccccc2c1CC(=O)Nc1ccc(C(C)(C)C)cc1	104764	XARAFGDVHNKSJB-UHFFFAOYSA-N	321.420	5.220	0	30	DKAC	
O=[N+]([O-])c1ccc(Oc2c(Cl)ccc(Cl)c2Cl)cc1	2598157	ANENTINYATZARC-UHFFFAOYSA-N	318.543	5.347	0	30	DKAC	
Clc1cc(Cl)c2oc3c(Cl)cccc3c2c1Cl	5845455	NLVWEKPJFUPVMZ-UHFFFAOYSA-N	305.975	6.200	0	30	DKAC	
COC(=O)[C@H](C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C	13829406	LCWYDFQCGCPILG-GBESFXJTSA-N	312.538	6.235	0	30	DKAC	biogenic
c1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1	160613	VYUIQGLXTKXZKX-UHFFFAOYSA-N	303.390	5.102	0	30	DKAC	
CCCCCCCCCCCCCCCC[C@@H](Cl)C(=O)O	113383176	DQNLLSNNESIVOE-QGZVFWFLSA-N	318.929	6.550	0	30	DKAC	
Cc1cc2c(cc1C)CSC(C)(c1ccccc1)SC2	2159049	WXDSYDMOWNADHY-UHFFFAOYSA-N	300.492	5.656	0	30	DKAC	
Clc1cc2oc3c(Cl)c(Cl)ccc3c2cc1Cl	5784497	MJCNKMDTLRSHNK-UHFFFAOYSA-N	305.975	6.200	0	30	DKAC	
CC[C@@H](C)OC(=Nc1cccnc1)c1ccc(Cl)cc1Cl	254608141	OSQNTLOFCFKGLB-LLVKDONJSA-N	323.223	5.282	0	30	DKAC	
Cc1nc2ccc(F)cc2c2c1CCN2c1ccc(Cl)cc1	158995	FXTBQKMGRYHTIP-UHFFFAOYSA-N	312.775	5.030	0	30	DKAC	
CC[C@@H](C)c1cccc(OC(=O)N(C)Sc2ccccc2)c1	96328602	AAZGQKRJFDNXHR-CQSZACIVSA-N	315.438	5.338	0	30	DKAC	
CC[C@@H](C)c1ccc(OCOC)c(-c2cccc3ccccc23)c1	22001341	LRLDLYQCZSKRMZ-MRXNPFEDSA-N	320.432	6.003	0	30	DKAC	
O=C1Nc2cc(Cl)ccc2/C1=C/c1cc(Cl)cc(Cl)c1	146620289	AGPIRMYCUVCYBT-ACAGNQJTSA-N	324.594	5.140	0	30	DKAC	
CCCCCCOc1ccc(-c2ccc(CCCCC)cc2)cc1	31361883	MUNIEHKBAUCEJL-UHFFFAOYSA-N	324.508	7.045	0	30	DKAC	
CC(C)(C)c1n[nH]c(C(C)(C)C)c1Cc1c(F)cccc1Cl	113073	NNXGDPWRSUBNGO-UHFFFAOYSA-N	322.855	5.388	0	30	DKAC	
CCOc1ccc(Cl)cc1[C@@H](CN1CCCCC1)[C@H](C)CC	3627984	ZVBWFFQRJPHKFY-QAPCUYQASA-N	323.908	5.354	0	30	DKAC	
Clc1cc2c(c(Cl)c1Cl)Oc1c(Cl)cccc1O2	5843811	CMVHZKSHSHQJHS-UHFFFAOYSA-N	321.974	6.198	0	30	DKAC	
c1ccc([C@@H]2C[C@H](c3ccccc3)ON2c2ccccc2)cc1	5666259	VSFTVFBJKLFFHU-LEWJYISDSA-N	301.389	5.311	0	30	DKAC	
CCCCCCOc1c(C)cc(OC(=O)C(C)(C)C)c(C)c1C	22060213	JHAOQGVHOPJNOE-UHFFFAOYSA-N	320.473	5.522	0	30	DKAC	in-vitro
CCc1cccc(C(C)C)c1NC(=O)c1cccc(Cl)c1	139410	HHDWOQNWVAMHNY-UHFFFAOYSA-N	301.817	5.278	0	30	DKAC	
CCc1ccccc1NC(=S)Nc1c(CC)cccc1CC	71629	AIPZKVOLUHGOQD-UHFFFAOYSA-N	312.482	5.183	0	30	DKAC	
CC(C)(C)[C@H]1CCC(=O)[C@@H](Cc2ccc(Br)cc2)C1	109655021	HVSJLRUHAWXFOK-KBPBESRZSA-N	323.274	5.023	0	30	DKAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC(=O)c1cccc2ccccc12	4300865	LBIVWKPRVGWODT-OXFYSEKESA-N	309.453	5.030	0	30	DKAC	
CCc1ccc2[nH]c(C(=O)Nc3ccccc3[C@H](C)CC)cc2c1	171579	XFILRPSCHABWOM-CQSZACIVSA-N	320.436	5.496	0	30	DKAC	
CCCC[C@](C)(CO)CCCCCC[C@@](C)(CO)CCCC	33886514	JSYLPSHHGLVWRP-PMACEKPBSA-N	314.554	5.705	0	30	DKAC	
F/C(=C(/F)c1cccc2ccccc12)c1cccc2ccccc12	87492923	AHFBCJARPPCORI-QURGRASLSA-N	316.350	6.758	0	30	DKAC	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC=C1C[C@@H](C(C)C)CC[C@@H]12	115391286	YUBSLXLMZVQYAG-WCUWYRCVSA-N	318.501	5.375	0	30	DKAC	
Cc1cc2c(F)ccc(C)c2nc1Sc1ccc(Cl)cc1	3180776	PUJOZSGZNYRSRV-UHFFFAOYSA-N	317.816	5.795	0	30	DKAC	
CC(=O)[C@@H]1CCC[C@@H]2[C@@H]3CC[C@@H]4CCCC[C@]4(C)[C@@H]3CC[C@]12C	256301441	JGSFSCPYAZYXRL-YAQSTLMLSA-N	316.529	6.015	0	30	DKAC	
Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)[C@@H]2CC[C@H]3C2)c1	2005627	CANCCLAKQQHLNK-LSDHHAIUSA-N	323.461	5.160	0	30	DKAC	in-man
CSc1cc(-c2ccc(Cl)cc2)nc(-c2cccs2)c1	80677	MNFBQVUVWGEHAZ-UHFFFAOYSA-N	317.866	5.852	0	30	DKAC	
CC(C)Cc1ccc([C@H](C)c2nc(-c3cccs3)no2)cc1	112896	GPBHENHTDZKFKV-ZDUSSCGKSA-N	312.438	5.148	0	30	DKAC	
FC(F)(F)c1cccc(-c2cc(Cl)nc3ccccc23)c1	34185773	WUAYSZNXKSYNBJ-UHFFFAOYSA-N	307.702	5.574	0	30	DKAC	
c1ccc([C@H]2C[C@H](c3ccccc3)N(c3ccccc3)O2)cc1	5666906	VSFTVFBJKLFFHU-NHCUHLMSSA-N	301.389	5.311	0	30	DKAC	
CC[C@H](C)c1cccc(OC(=O)N(C)Sc2ccccc2)c1	96328603	AAZGQKRJFDNXHR-AWEZNQCLSA-N	315.438	5.338	0	30	DKAC	
C[C@]12CCCC=C1CC(c1ccccc1)(c1ccccc1)CC2	111342755	MCNKCOINRZGENK-JOCHJYFZSA-N	302.461	6.273	0	30	DKAC	
CCCC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl	1597233	DZBDHMZJGXLTDK-UHFFFAOYSA-N	301.984	5.006	0	30	DKAC	
CCCCCCCCCCCCOC(=O)CCCCC(=O)O	111892145	JBQKDXQJSYBVEN-UHFFFAOYSA-N	314.466	5.096	0	30	DKAC	
CSc1cc(-c2ccncc2)nc(-c2ccc(Cl)cc2)c1	79719	PLQJFNMUCXTPKU-UHFFFAOYSA-N	312.825	5.186	0	30	DKAC	
Oc1ccc(-c2cc(Cl)c(Cl)c(Cl)c2Cl)cc1	2526173	RESKVBRHSNTJNG-UHFFFAOYSA-N	307.991	5.673	0	30	DKAC	biogenic,in-vitro
CC[C@@H](C)c1ccc(NC(=O)C=Cc2ccc(C)cc2C)cc1	2265279696	VLHJOJLAHIYPKK-MRXNPFEDSA-N	307.437	5.469	0	30	DKAC	
CCCC[C@@H](CC)COC(OC[C@H](CC)CCCC)C(C)C	5514739	BCZAQIZGCCZLOA-RTBURBONSA-N	314.554	6.435	0	30	DKAC	
Clc1ccc(Cc2nc(-c3ccc(Cl)cc3)cs2)cc1	2142698	VXICYTMQMQBQLO-UHFFFAOYSA-N	320.244	5.708	0	30	DKAC	
CC(C)NC(=O)c1cccc2cccc(Sc3ccccc3)c12	84786	YCXATTSCNBAVIY-UHFFFAOYSA-N	321.445	5.129	0	30	DKAC	
Nc1cc(Cl)c(-n2cccc2)cc1Oc1ccc(Cl)cc1	93097	BGPNBDFDKIAVLD-UHFFFAOYSA-N	319.191	5.159	0	30	DKAC	
CCCC[C@@H](CC)[C@]1(CCCC)Sc2ccccc2N1C	39118993	UXHOUQUONLJVSN-APWZRJJASA-N	305.531	6.331	0	30	DKAC	
CCCCCC1=CC=C(O)[C@@H]2[C@@H]1OC(C)(C)[C@H]1C=CC(C)=C[C@H]21	223461893	LQBRFFKRJLTQIJ-RAUXBKROSA-N	314.469	5.491	0	30	DKAC	
CCSc1sc2c(CC)cc3ccccc3c2[n+]1CC	299754628	CEEVQPUHMWDCMA-UHFFFAOYSA-N	302.488	5.036	0	30	DKAC	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1NC(=O)c1cccc2ccccc12	13464163	LBIVWKPRVGWODT-SYNHAJSKSA-N	309.453	5.030	0	30	DKAC	
O=C(Nc1ccc(C(F)(F)F)cc1)Nc1sccc1Cl	82417	XGSDZCDKWNZMCW-UHFFFAOYSA-N	320.723	5.064	0	30	DKAC	
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)OC	255261744	QWDCYFDDFPWISL-UKFPHXRLSA-N	316.485	6.081	0	30	DKAC	
CCCC[C@H](CC)COC(OC[C@@H](CC)CCCC)C(C)C	5515092	BCZAQIZGCCZLOA-OALUTQOASA-N	314.554	6.435	0	30	DKAC	
Clc1ccc(-c2csc(-c3ccc4c(c3)CCO4)n2)s1	117789	FKDVLEZIPVLWRN-UHFFFAOYSA-N	319.838	5.127	0	30	DKAC	
c1ccc(C2=NN(c3ccccc3)[C@@H](c3ccccc3)S2)cc1	96331977	SWPRIPRBPAZHRB-HXUWFJFHSA-N	316.429	5.300	0	30	DKAC	
CSc1ccccc1NC(=O)c1cc(Cl)sc1Cl	141070	KFBAGTHGYGTOLK-UHFFFAOYSA-N	318.250	5.029	0	30	DKAC	
O=C(OCc1ccco1)c1ccc(-c2ccc(Cl)cc2)s1	171677	KPVWLKJSOCUEOK-UHFFFAOYSA-N	318.781	5.019	0	30	DKAC	
Clc1ccc(SCc2cc(Cl)cc(Cl)c2)cc1	3119814	OZEAFZRXZYRYOZ-UHFFFAOYSA-N	303.641	5.939	0	30	DKAC	
CC(C)(C)c1ccc(NC(=O)N[C@H]2CCCc3ccccc32)cc1	152236	CFBUZPTXMONNMO-IBGZPJMESA-N	322.452	5.183	0	30	DKAC	
CCOc1ccc(Cl)cc1[C@H](CN1CCCCC1)[C@@H](C)CC	3627982	ZVBWFFQRJPHKFY-MAUKXSAKSA-N	323.908	5.354	0	30	DKAC	
COC(=O)[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C	36387885	LCWYDFQCGCPILG-GUDVDZBRSA-N	312.538	6.235	0	30	DKAC	
Clc1cccc(Cl)c1/C=C/c1cnc2ccccc2n1	4323405	PLYPLSDGNWNZEG-CMDGGOBGSA-N	301.176	5.107	0	30	DKAC	
Clc1c(Cl)c(Cl)c(-n2cccc2)c(Cl)c1Cl	2168983	WSFXOGHZRVZHQF-UHFFFAOYSA-N	315.414	5.744	0	30	DKAC	
FC(F)(F)c1ccc(COc2cc(Cl)cc(Cl)c2)cc1	120512	IFTBSWHBXGSBBE-UHFFFAOYSA-N	321.125	5.591	0	30	DKAC	
Cc1cc2c(cc1C)CSC1(CC(C)(C)C[C@H]1C)SC2	2148848	FZMQZXZAQKHHKM-CQSZACIVSA-N	306.540	5.936	0	30	DKAC	
CCCCCCCCCCOc1ccc(C=CC(=O)O)cc1	2381148	PCRCYHGEBPWDTJ-UHFFFAOYSA-N	304.430	5.304	0	30	DKAC	
COC(=O)c1sc(C(C)(C)C)cc1CSc1ccccc1	105980	LHGQBXCWCGFSJD-UHFFFAOYSA-N	320.479	5.125	0	30	DKAC	
Cc1ccc(-c2noc([C@@H](C)c3ccc(CC(C)C)cc3)n2)cc1	112554	FQJBQIRXBRNFFY-INIZCTEOSA-N	320.436	5.395	0	30	DKAC	
CC(C)(C)[C@@H]1CCC(=O)[C@H](Cc2ccc(Br)cc2)C1	109655012	HVSJLRUHAWXFOK-ZIAGYGMSSA-N	323.274	5.023	0	30	DKAC	
Clc1cccc(C=Cc2nc3ccccc3s2)c1Cl	2265279230	QRRYSJCVIHTFOY-UHFFFAOYSA-N	306.217	5.774	0	30	DKAC	
O[C@H]1CCCC[C@H]1c1ccc(SCC2CCCCC2)cc1	2265351912	NAWPTWMHLCURCH-OALUTQOASA-N	304.499	5.378	0	30	DKAC	
Cc1cc(Cl)c(O)c(Sc2cc(C)cc(Cl)c2O)c1	44710188	MREHSIFYCIVVAS-UHFFFAOYSA-N	315.221	5.173	0	30	DKAC	
Clc1ccc(Cc2ccc(Cl)cc2Cl)c(Cl)c1	59059492	WVWJQTPTXDYDCM-UHFFFAOYSA-N	306.019	5.891	0	30	DKAC	
CCC[C@H]1CC[C@H](C[C@H](F)[C@@H](F)COc2ccccc2)CC1	1080982408	USQRHUAOPDZNRW-CAMMJAKZSA-N	310.428	5.738	0	30	DKAC	
O=C(OCc1ccc(Cl)cc1Cl)c1ccccc1Cl	166750	TYWQOPIOEDZEBP-UHFFFAOYSA-N	315.583	5.004	0	30	DKAC	
Cc1ccc(NC(=O)C=Cc2cccc3ccccc23)cc1C	2265248007	AGISHRROGWYVBN-UHFFFAOYSA-N	301.389	5.109	0	30	DKAC	
Clc1ccc(C/C(=C/CN2CCCC2)c2ccccc2)cc1	4474657	WDYYVNNRTDZKAZ-UNOMPAQXSA-N	311.856	5.062	0	30	DKAC	in-vitro
CCCC[C@H](CC)COC(C)(C)OC[C@@H](CC)CCCC	36432664	DQMIMDYVLMHBJZ-ROUUACIJSA-N	300.527	6.189	0	30	DKAC	
Cc1ccc(SCC(=O)Nc2ccc(C(C)(C)C)cc2)cc1	129097	CGLPZTUFXKSUCC-UHFFFAOYSA-N	313.466	5.023	0	30	DKAC	
CC(C)(C)C(=O)Nc1c(Cl)c(Cl)cc(Cl)c1Cl	68041	DCAYYLQTDOXKGJ-UHFFFAOYSA-N	315.027	5.285	0	30	DKAC	
FC(F)(F)c1cc(Nc2ccccc2)c2cccc(Cl)c2n1	171149	GXMRCBJRMNQKKP-UHFFFAOYSA-N	322.717	5.651	0	30	DKAC	
Oc1ccc(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1	2598148	QNOGRXAVIRHWCY-UHFFFAOYSA-N	307.991	5.673	0	30	DKAC	biogenic,in-vitro
CCCC/C=C/CCCCCCc1ccc2cccnc2c1O	38646995	HUUKLNYZHHNMTB-AATRIKPKSA-N	311.469	6.180	0	30	DKAC	
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C\CCCC(=O)O	35334496	JAZBEHYOTPTENJ-XSCOUVMYSA-N	302.458	5.993	0	30	DKAC	
CCc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1	154128	VEIKTJHBNDIVHY-UHFFFAOYSA-N	317.388	5.294	0	30	DKAC	
CCCN([C@H]1CCc2c(cccc2OC)C1)[C@H](C)c1ccccc1	1384456071	UCGZSPRNRBNPHL-XLIONFOSSA-N	323.480	5.026	0	30	DKAC	
CCCCCC1CCC(c2ccc(OCC)c(F)c2F)CC1	44137047	RFVOKVIZOOXEPB-UHFFFAOYSA-N	310.428	6.218	0	30	DKAC	
O=C(Nc1ccc(F)c(Cl)c1)Nc1csc2ccccc12	159393	YRABZAGBOFYJDM-UHFFFAOYSA-N	320.776	5.338	0	30	DKAC	
CCCCCCCCOC(=O)CCCCCCCCC(=O)O	100313409	GYWCVOZDFNTGAV-UHFFFAOYSA-N	314.466	5.096	0	30	DKAC	
c1ccc2oc([C@@H]3CCCC[C@H]3c3nc4ccccc4o3)nc2c1	1855254	NPVQPJGYKUGIOZ-ZIAGYGMSSA-N	318.376	5.410	0	30	DKAC	
Cc1ccc(-c2sc(N)nc2-c2ccc(Cl)cc2)cc1	143947	CUMQXQRSYPCPHQ-UHFFFAOYSA-N	300.814	5.021	0	30	DKAC	
FC(F)(F)c1ccncc1-c1ncc(-c2ccc(Cl)cc2)o1	77493	GRGCBTZGCDAYKY-UHFFFAOYSA-N	324.689	5.076	0	30	DKAC	
Cc1cc2c(cc1C)CSC(C)(c1ccc(F)cc1)SC2	2160522	KKWTUPGSJNZZKU-UHFFFAOYSA-N	318.482	5.795	0	30	DKAC	
O=Cc1c2cccc3ccc4cc5cccc6ccc1c(c65)c4c32	33851976	PYWOIXYGKFRHKF-UHFFFAOYSA-N	304.348	6.141	0	30	DKAC	
CC[C@H]1CC[C@H]([C@@H]2CC=C(c3cc(F)c(F)c(F)c3)CC2)CC1	263590210	ZTTFKJRQMHMHDT-RBSFLKMASA-N	322.414	6.504	0	30	DKAC	
CCCCCCc1cc(Br)cc(Br)c1	222059434	LAKHKLCGQAELGL-UHFFFAOYSA-N	320.068	5.334	0	30	DKAC	in-vitro
CCN(CC)[C@@H](CCc1ccccc1Cl)c1ccccc1	2020770	RKGSZCNVIWEFLZ-IBGZPJMESA-N	301.861	5.356	0	30	DKAC	
ClC(Cl)=C(c1ccccc1Cl)c1ccccc1Cl	140260625	KXIMKQKQRACGHT-UHFFFAOYSA-N	318.030	6.188	0	30	DKAC	
FC(F)(F)c1ccc2c(c1)sc1nc(-c3ccccc3)cn12	96331690	DPAMNHHWOKWGLI-UHFFFAOYSA-N	318.323	5.235	0	30	DKAC	
Clc1cc(-c2ccccc2)nc2c(Br)cccc12	36075413	SNHQTMXWTHIRCV-UHFFFAOYSA-N	318.601	5.318	0	30	DKAC	
O=C(Nc1ccc(Cl)cc1)c1ccc(-c2cccs2)s1	108465	HSAFEETYBRIDEW-UHFFFAOYSA-N	319.838	5.382	0	30	DKAC	
Fc1ccc(Nc2nc(-c3ccc(F)c(F)c3)cs2)c(F)c1	92367	QHDKUMWGJGJYHM-UHFFFAOYSA-N	324.302	5.110	0	30	DKAC	
c1ccc([C@@H]2C[C@H](c3ccccc3)N(c3ccccc3)O2)cc1	5666985	VSFTVFBJKLFFHU-RTWAWAEBSA-N	301.389	5.311	0	30	DKAC	
Cc1ccc(CON=Cc2sc3ccccc3c2Cl)cc1	254700693	KFNVAWZCYPILMA-UHFFFAOYSA-N	315.825	5.414	0	30	DKAC	
Cc1csc(-c2nc(-c3ccc(Cl)cc3)no2)c1Cl	82065	AXIBHDBKDNZSDT-UHFFFAOYSA-N	311.193	5.080	0	30	DKAC	
CCCC[C@@H](CC)COC(C)(C)OC[C@H](CC)CCCC	36432665	DQMIMDYVLMHBJZ-QZTJIDSGSA-N	300.527	6.189	0	30	DKAC	
CCCCCCCCCCCCCCCC[C@H](F)C(=O)O	113612800	LPSADWNZXPRGHM-KRWDZBQOSA-N	302.474	6.281	0	30	DKAC	
CC(C)(OC(=O)Oc1ccccc1)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2	2265340041	ROYKYDVCMIROMK-BMWJPVITSA-N	314.425	5.197	0	30	DKAC	
CSc1cc(-c2cccs2)nc(-c2ccc(Cl)cc2)n1	79646	AOSMGIIZPWMJSZ-UHFFFAOYSA-N	318.854	5.247	0	30	DKAC	
Cc1ccc(SCc2c(Cl)sc3ccccc23)cc1	2151300	ORJRISGAUNUKRZ-UHFFFAOYSA-N	304.867	6.155	0	30	DKAC	
Cc1c(C)c(C)c(CSc2ccc(Cl)cc2)c(C)c1C	3161722	DQXYMWIUCUYRCG-UHFFFAOYSA-N	304.886	6.174	0	30	DKAC	
CCCCC/C=C\C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)O	4655411	DXOYQVHGIODESM-MFYAFOOZSA-N	320.473	5.428	0	30	DKAC	in-vitro
CSc1cccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c1	66684	GRVABIJPUPOOCF-FMIVXFBMSA-N	311.450	5.184	0	30	DKAC	
CN(Cc1cccc2ccccc12)c1ccc(C(C)(C)C)cc1	44075586	GASXBMZTWKMIJJ-UHFFFAOYSA-N	303.449	5.774	0	30	DKAC	
CCN(CC)[C@H](CCc1ccccc1Cl)c1ccccc1	2020771	RKGSZCNVIWEFLZ-LJQANCHMSA-N	301.861	5.356	0	30	DKAC	
CCC[C@H]1CC[C@H](C[C@@H](F)[C@@H](F)COc2ccccc2)CC1	1080982411	USQRHUAOPDZNRW-RWQQGDIJSA-N	310.428	5.738	0	30	DKAC	
CCCCCCCCCCC/C=C/C[C@H](CC(=O)O)C(=O)O	111401497	ZLOAZZZWTAEXHF-CJTWTEFWSA-N	312.450	5.029	0	30	DKAC	
CC[C@@H](C)c1ccccc1NC(=O)c1cc2c(C)cc(C)cc2[nH]1	171604	BHVGBHIHELLNQZ-CQSZACIVSA-N	320.436	5.551	0	30	DKAC	
COc1cc2c(cc1C(C)C)CC[C@H]1C(C)(C)CCC[C@]21C	5963390	MFLORYHKYXIQMH-PZJWPPBQSA-N	300.486	5.849	0	30	DKAC	biogenic
CCCCC/C=C\CCCCc1cc(=O)c2ccccc2n1C	33832801	JWKBGGZMJGQAIK-FPLPWBNLSA-N	311.469	5.388	0	30	DKAC	biogenic,in-vitro
CCCC[C@H](CC)COC(C)(C)OC[C@H](CC)CCCC	36432663	DQMIMDYVLMHBJZ-HDICACEKSA-N	300.527	6.189	0	30	DKAC	
Cc1cc2c(o1)CC(C)(C)CC2=NOCc1ccc(Cl)cc1	254812480	HXYNTQJTUQMHCN-UHFFFAOYSA-N	317.816	5.135	0	30	DKAC	
O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(Cl)c(Cl)c1	38482824	ZNWHRRGSLIYLOQ-VZUCSPMQSA-N	324.594	5.140	0	30	DKAC	
CCCCC[C@@H]1O[C@@H]1C/C=C/C=C/CC/C=C/CCCC(=O)O	263618704	VBISUYGKFARLLP-LHZOKRCOSA-N	320.473	5.428	0	30	DKAC	
C/C=C1/CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C	1774020984	IVEBXNFAPCTRRV-UMEZJNMCSA-N	300.486	5.256	0	30	DKAC	
Cc1c(/C=C/C(=O)Nc2ccc(F)cc2)sc2ccccc12	172451	FOICREPLCGBUKJ-ZHACJKMWSA-N	311.381	5.001	0	30	DKAC	
Clc1ccc(-c2nc(-c3ccccc3Cl)cs2)cc1	73592	DGUHAQWWOGZRSZ-UHFFFAOYSA-N	306.217	5.784	0	30	DKAC	
CCc1cccc([C@@H](C)CC)c1NC(=O)c1ccc(Cl)cc1	139403	WQPUXYZLIFPSGD-ZDUSSCGKSA-N	315.844	5.668	0	30	DKAC	
Clc1ccc2oc3cc(Cl)c(Cl)c(Cl)c3c2c1	2569958	KFQRHGKKSHJMCO-UHFFFAOYSA-N	305.975	6.200	0	30	DKAC	
Cc1cc2c(cc1C)CSC(/C=C/c1ccccc1)SC2	4336090	IWDGYPPZYNZNHL-CMDGGOBGSA-N	312.503	5.823	0	30	DKAC	
Clc1ccc(Oc2ccc(Cl)cc2Cl)c(Cl)c1	5784661	ZRWRPGGXCSSBAO-UHFFFAOYSA-N	307.991	6.093	0	30	DKAC	in-vitro
Cc1cc([C@H](C)c2ccccc2)cc([C@H](C)c2ccccc2)c1O	33506560	HTOURGWUDSSDPU-QZTJIDSGSA-N	316.444	6.004	0	30	DKAC	
Clc1ccc2c(c1Cl)Oc1ccc(Cl)c(Cl)c1O2	2598162	SAMLAWFHXZIRMP-UHFFFAOYSA-N	321.974	6.198	0	30	DKAC	
Fc1ccccc1CON=Cc1sc2ccccc2c1Cl	254384083	LRWKLYOVPDTNSP-UHFFFAOYSA-N	319.788	5.245	0	30	DKAC	
CCCCC[C@H]1O[C@@H]1C/C=C/C=C/CC/C=C/CCCC(=O)O	263618705	VBISUYGKFARLLP-RVOUCXPJSA-N	320.473	5.428	0	30	DKAC	
S=C1C=C(N2CCCCC2)C[C@H](c2ccccc2Cl)S1	100218013	LBUFOOBHQSUXAX-OAHLLOKOSA-N	323.914	5.215	0	30	DKAC	
COc1ccc(C(=O)c2oc3ccc4ccccc4c3c2C)cc1	84488	UPHHAHVMFYTNBV-UHFFFAOYSA-N	316.356	5.134	0	30	DKAC	
Cc1ccc(S[C@H](C)C(=O)c2ccc(C)c(Cl)c2)cc1	129017	HGRINTXIXVBWHY-CYBMUJFWSA-N	304.842	5.320	0	30	DKAC	
C=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	2526783	SLTPKYSBAACEPB-UHFFFAOYSA-N	310.822	6.163	0	30	DKAC	
COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]1CC=C1C[C@H](C(C)C)CC[C@@H]12	115391288	YUBSLXLMZVQYAG-LFERKSGWSA-N	318.501	5.375	0	30	DKAC	
CC(C)(C)c1ccc(C(=O)NCc2csc3ccccc23)cc1	69443	CWMVDSNIAZHYEZ-UHFFFAOYSA-N	323.461	5.129	0	30	DKAC	
c1ccc(CN(Cc2ccccc2)c2ccc3[nH]ccc3c2)cc1	2576252	IOPJTCXKXQXLMZ-UHFFFAOYSA-N	312.416	5.375	0	30	DKAC	
Cc1c(C)c(C)c(COc2ccc(Cl)cc2Cl)c(C)c1C	3161733	GRXSFFXDIPECHI-UHFFFAOYSA-N	323.263	6.115	0	30	DKAC	
Clc1cc(Cl)c2c(c1)oc1c(Cl)c(Cl)ccc12	5784493	PITDPGCTIMCYEZ-UHFFFAOYSA-N	305.975	6.200	0	30	DKAC	
Clc1ccc(Sc2nc3ccc(Cl)cc3s2)cc1	4389545	XSEOJCJRLVTHHJ-UHFFFAOYSA-N	312.246	5.754	0	30	DKAC	
O=C(c1ccc(F)cc1)c1cc2cc(Cl)cc(Cl)c2o1	83718	XFTARGCSQMPIDP-UHFFFAOYSA-N	309.123	5.110	0	30	DKAC	
CC(C)c1ccc(NCCC(=O)c2ccc(Cl)s2)cc1	172520	ILMFOHNEJUHPPP-UHFFFAOYSA-N	307.846	5.210	0	30	DKAC	
CN(C)c1ccc2ccccc2c1-c1c(N)ccc2ccccc12	139123881	WJVCDEJWPSGKLR-UHFFFAOYSA-N	312.416	5.308	0	30	DKAC	
CCOc1ccc(NC(=O)C=Cc2ccc(C(C)(C)C)cc2)cc1	2265279614	GOSKWFCYJNGCLM-UHFFFAOYSA-N	323.436	5.035	0	30	DKAC	
Cc1ccc(N[C@@H](C)CCC(C)C)cc1N[C@@H](C)CCC(C)C	5160815	ZJQSPHVCYCGKIQ-OALUTQOASA-N	318.549	6.468	0	30	DKAC	
Cc1ccc2cc(NC(=O)c3ccc(C(C)(C)C)cc3)ccc2n1	84476	RVJCNFUFMYKDNM-UHFFFAOYSA-N	318.420	5.093	0	30	DKAC	
Clc1ccc(Oc2cccc(Cl)c2Cl)cc1Cl	34410993	JVFGXWCLGNACOG-UHFFFAOYSA-N	307.991	6.093	0	30	DKAC	
CC(C)=CCC[C@H](C)CCOC(=O)OCCc1ccccc1	33637756	SIUXHHHLKJUSAT-KRWDZBQOSA-N	304.430	5.155	0	30	DKAC	
Cc1ccc(-c2csc(-c3ccc(C(C)(C)C)cc3)n2)cc1	4390708	ILBLTXVCWQUTDY-UHFFFAOYSA-N	307.462	6.083	0	30	DKAC	
O=C1Nc2ccccc2/C1=C/c1sccc1Oc1ccccc1	13468862	ICPCADIGHHAYQE-QINSGFPZSA-N	319.385	5.033	0	30	DKAC	
CSC(=N)Nc1csc(C(F)(F)F)c1-c1ccccc1	4390072	APCLOCXUPCHFCM-UHFFFAOYSA-N	316.373	5.144	0	30	DKAC	
CCCCCCCCCCC/C=C/C[C@@H](CC(=O)O)C(=O)O	111401493	ZLOAZZZWTAEXHF-DBTPVHCXSA-N	312.450	5.029	0	30	DKAC	
CC(C)(C)C(=O)C[C@H](Nc1ccccc1)c1ccc(Cl)cc1	85706	ZGQKHAAGRBEZNI-KRWDZBQOSA-N	315.844	5.499	0	30	DKAC	
Cc1ccc(C2(C)SCc3cc(C)c(C)cc3CS2)cc1	2159054	HNEBJICJSILULR-UHFFFAOYSA-N	314.519	5.965	0	30	DKAC	
Clc1ccc(-c2ccc(-c3nc4ccccc4s3)cc2)cc1	95934890	CWRGYPFUGCGFAH-UHFFFAOYSA-N	321.832	6.284	0	30	DKAC	
Clc1cc2oc3c(Cl)cccc3c2c(Cl)c1Cl	5845497	BBAXFLIBRPXRBP-UHFFFAOYSA-N	305.975	6.200	0	30	DKAC	
CC(C)(C)c1cccc(Cc2cccc(C(C)(C)C)c2O)c1O	5439892	PHAZIZJZLYBIIT-UHFFFAOYSA-N	312.453	5.284	0	30	DKAC	
S=C1C=C(N2CCCCC2)C[C@@H](c2ccccc2Cl)S1	100218012	LBUFOOBHQSUXAX-HNNXBMFYSA-N	323.914	5.215	0	30	DKAC	
Cc1cc(SCc2cccc(F)c2)c(Cl)cc1Cl	91621	VXGJKGVLELQVFD-UHFFFAOYSA-N	301.213	5.733	0	30	DKAC	
Cc1csc2sc(C(=O)Nc3ccc(Cl)cc3)c(C)c12	125606	IMSSZEADSRTRKO-UHFFFAOYSA-N	321.854	5.485	0	30	DKAC	
CC(C)[C@H]1CC[C@@H](C)C[C@H]1NC(=O)c1cccc2ccccc12	4300863	LBIVWKPRVGWODT-WRWLIDTKSA-N	309.453	5.030	0	30	DKAC	
CC[C@H](C)c1ccc(OCOC)c(-c2cccc3ccccc23)c1	22001347	LRLDLYQCZSKRMZ-INIZCTEOSA-N	320.432	6.003	0	30	DKAC	
CCCC/C=C\CCCCCCCCC#CCCOC(C)=O	148855663	QQSOMZVLXJSPIB-SREVYHEPSA-N	306.490	5.810	0	30	DKAC	
CCCCCc1ccc(-c2ccc(Br)c(F)c2)cc1	59804120	RGYAEPDUJOIYDX-UHFFFAOYSA-N	321.233	5.988	0	30	DKAC	
CC(C)(C)c1cc(C(C)(C)C)n(-c2ccc(-n3cccc3)cc2)n1	112240	BPPIIRSWDSMGGD-UHFFFAOYSA-N	321.468	5.258	0	30	DKAC	
C=CCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O	33956063	RJUPEYJKQFFLQV-CGRWFSSPSA-N	302.458	5.993	0	30	DKAC	
Fc1ccc(-c2nc(-c3ccc(Cl)cc3)cs2)cc1Cl	166364	KEQUDCBGBZZCDF-UHFFFAOYSA-N	324.207	5.923	0	30	DKAC	
CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O	4095494	UFPQIRYSPUYQHK-WAQVJNLQSA-N	318.457	5.204	0	30	DKAC	endogenous,in-man
CC(C)(C=NOCc1ccc(Cl)cc1)Sc1ccccc1	254627946	UFFWOZOIUJXLFE-UHFFFAOYSA-N	319.857	5.413	0	30	DKAC	
Cn1c2ccc(Cl)cc2c2nc3ccc(Cl)cc3cc21	34421995	DCEKFOIMSZQFJL-UHFFFAOYSA-N	301.176	5.187	0	30	DKAC	
CC(C)Cc1ccc([C@@H](C)c2nc(-c3cccs3)no2)cc1	112893	GPBHENHTDZKFKV-CYBMUJFWSA-N	312.438	5.148	0	30	DKAC	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@H](C(C)C)CC3=CC[C@@H]12	5442681	YUBSLXLMZVQYAG-XTKDNXAFSA-N	318.501	5.375	0	30	DKAC	
CCC(C)(C)C1CCC(NCc2cc(C)cc(Cl)c2)CC1	395147970	GPTJEFKQLOWYAA-UHFFFAOYSA-N	307.909	5.733	0	30	DKAC	
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@@H](C(C)C)CC3=CC[C@@H]12	5442589	YUBSLXLMZVQYAG-BMOGTECYSA-N	318.501	5.375	0	30	DKAC	
Clc1ccc(-c2c(-c3ccccc3)[nH]c3ccccc23)cc1	38286564	RVOAQTCWRHXODC-UHFFFAOYSA-N	303.792	6.155	0	30	DKAC	
FC(F)(F)c1cc(Nc2ccc(Cl)cc2)c2ccccc2n1	171192	WFDJVOQXMBBEIG-UHFFFAOYSA-N	322.717	5.651	0	30	DKAC	
C[C@H]1CC(C)(C)Oc2cc(C(C)(C)CC(C)(C)C)c(O)cc21	5751841	WPFCIJSORUPKTC-ZDUSSCGKSA-N	304.474	5.771	0	30	DKAC	
c1ccc2oc([C@H]3CCCC[C@@H]3c3nc4ccccc4o3)nc2c1	1855255	NPVQPJGYKUGIOZ-KBPBESRZSA-N	318.376	5.410	0	30	DKAC	
CCCCNc1nc(-c2ccc(-c3ccccc3)cc2)cs1	3126655	KFLKZDIZWRIZJZ-UHFFFAOYSA-N	308.450	5.689	0	30	DKAC	
CC1=C(/C=C/[C@@H](C)OC(=O)Cc2ccccc2)C(C)(C)CCC1	38647387	NSLVGUNYRZBFJP-GZKZCVOOSA-N	312.453	5.244	0	30	DKAC	
O=C1C[C@@H](c2cc(Cl)cc(Cl)c2)Sc2ccccc2N1	110044	TUVSQRMJTUJPQD-AWEZNQCLSA-N	324.232	5.169	0	30	DKAC	
CCO[P@](=O)(CC)Oc1cc(Cl)c(Cl)cc1Cl	5862338	ZUISTOMUOSRKKE-QGZVFWFLSA-N	317.536	5.275	0	30	DKAC	
Clc1cc(Cl)c2c(c1)Oc1cc(Cl)cc(Cl)c1O2	2569338	JMGYHLJVDHUACM-UHFFFAOYSA-N	321.974	6.198	0	30	DKAC	
FC(F)(F)c1cccc(-c2nnc(-c3ccc(Cl)cc3)o2)c1	93833	GRYYAUAMVSRMLE-UHFFFAOYSA-N	324.689	5.076	0	30	DKAC	
Clc1ccc(Oc2c(Cl)cccc2Cl)cc1Cl	5784402	IZZULMOBRTYHMH-UHFFFAOYSA-N	307.991	6.093	0	30	DKAC	
C/C(=N\Nc1c(Cl)cc(Cl)cc1Cl)c1cccs1	211565320	WOYAEBYMYFVQQK-FRKPEAEDSA-N	319.644	5.544	0	30	DKAC	
CCc1cccc([C@H](C)CC)c1NC(=O)c1ccc(Cl)cc1	139407	WQPUXYZLIFPSGD-CYBMUJFWSA-N	315.844	5.668	0	30	DKAC	
O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1cccs1	155713	AWXBECBYKDALIR-UHFFFAOYSA-N	310.378	5.184	0	30	DKAC	
O=C1C[C@H](c2cccc3ccccc23)Sc2ccccc2N1	84989	TWVQQNYBVWRJFX-GOSISDBHSA-N	305.402	5.015	0	30	DKAC	
Clc1ccc(Sc2nc(-c3cccs3)ns2)cc1	3137710	VDNAGWMIYDFZRX-UHFFFAOYSA-N	310.856	5.071	0	30	DKAC	
CCCCC/C=C\C[C@@H]1O[C@H]1C/C=C\C/C=C\CCCC(=O)O	4655409	DXOYQVHGIODESM-FLWFMKAKSA-N	320.473	5.428	0	30	DKAC	in-vitro
COC(=O)c1cc(C2CCCCC2)c(C2CCCCC2)cc1N	1535632367	MUBMPFUMXRFQRO-UHFFFAOYSA-N	315.457	5.151	0	30	DKAC	
CC(C)c1ccc(NC(=S)Sc2ccc(F)cc2F)cc1	77193	DWDHKFUNKBPUJS-UHFFFAOYSA-N	323.433	5.577	0	30	DKAC	
O=C(Oc1ccc(C2CCCCC2)cc1)c1ccc(Cl)cc1	4377414	GMTYVVYJXJXEBB-UHFFFAOYSA-N	314.812	5.607	0	30	DKAC	
Cc1nc(CSCc2ccc(Cl)cc2Cl)cs1	143104	UZSHYSXPSMWFEY-UHFFFAOYSA-N	304.267	5.192	0	30	DKAC	
Clc1ccccc1Sc1ccc(-c2ccccn2)s1	149217	ZTIILLSXHISXTN-UHFFFAOYSA-N	303.839	5.615	0	30	DKAC	
Cc1ccc(N(c2ccccc2)c2ccc(C)c(C)c2)cc1C	96327311	ACKSWDYVIGJBJV-UHFFFAOYSA-N	301.433	6.390	0	30	DKAC	
CC(C)CCCCCO[PH](=O)OCCCCCC(C)C	150650933	HXYIURVJRFSMCN-UHFFFAOYSA-N	306.427	5.842	0	30	DKAC	
Clc1ccc2c(oc3ccc(Cl)c(Cl)c32)c1Cl	5784496	AUEWYHHKDYUYMI-UHFFFAOYSA-N	305.975	6.200	0	30	DKAC	
Cc1cc(Nc2ccc(OC(F)(F)F)cc2)c2ccccc2n1	171647	LHRVEDPZODFKQJ-UHFFFAOYSA-N	318.298	5.185	0	30	DKAC	
Cc1ccc([C@@H]2CC(c3ccccc3)=NN2c2ccccc2)cc1	4336663	ZDTNKHNZNGPMJY-QFIPXVFZSA-N	312.416	5.351	0	30	DKAC	
Fc1ccc(-c2csc(-c3ccc(F)c(Cl)c3)n2)cc1	166367	JKFXNISMXDHFSO-UHFFFAOYSA-N	307.752	5.409	0	30	DKAC	
COc1cc2c(cc1C(C)C)CC[C@@H]1C(C)(C)C(=O)CC[C@]21C	32276044	AEJKGOPTGKZBGN-WIYYLYMNSA-N	314.469	5.028	0	30	DKAC	
CCCCCC(C)(C)N[PH](=O)NC(C)(C)CCCCC	150375424	USZFMCMFELJRNK-UHFFFAOYSA-N	304.459	5.273	0	30	DKAC	
c1ccc(-c2ccc([C@H](Cc3c[nH]cn3)c3ccccc3)cc2)cc1	33882864	ACDFGPARZXCRHD-HSZRJFAPSA-N	324.427	5.451	0	30	DKAC	
C/C=C1/CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)C3=CC[C@]12C	725326934	IVEBXNFAPCTRRV-OSTCXZNSSA-N	300.486	5.256	0	30	DKAC	
CC1(C)[C@H]2CC[C@]1(C)c1nn(-c3ccccc3)c(C(F)(F)F)c12	136133	LFQGYZSWLGHVNA-YVEFUNNKSA-N	320.358	5.066	0	30	DKAC	
CC(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1	142128	GBWSHJKRINAJJB-UHFFFAOYSA-N	322.204	5.187	0	30	DKAC	
Clc1ccc2c(c1)N[C@H](c1ccc(Cl)c(Cl)c1)O2	144456	ITPXTARLABAATK-ZDUSSCGKSA-N	300.572	5.150	0	30	DKAC	
Cc1cc(C(C)C)c(C2CCCCC2)c(O)c1C1CCCCC1	33610941	LAGFOZUICLZQFM-UHFFFAOYSA-N	314.513	6.919	0	30	DKAC	
CCC[C@H]1CC[C@H](C2CCC(c3cc(F)cc(F)c3)CC2)CC1	263589372	JBLVUPDQNCHQFH-MJYONLJCSA-N	320.467	6.845	0	30	DKAC	
Fc1ccc(N=CC2=C(Cl)c3ccccc3CC2)c(F)c1	254839725	HAFWCIXVPVBGEX-UHFFFAOYSA-N	303.739	5.263	0	30	DKAC	
Clc1cc(Cl)c2c(c1)Oc1c(ccc(Cl)c1Cl)O2	2569336	YYUFYZDSYHKVDP-UHFFFAOYSA-N	321.974	6.198	0	30	DKAC	
CCOc1ccc(Cl)cc1[C@H](CN1CCCCC1)[C@H](C)CC	3627981	ZVBWFFQRJPHKFY-CRAIPNDOSA-N	323.908	5.354	0	30	DKAC	
CC1=Nc2ccccc2[C@@H]1/C=C/C1=[N+](C)c2ccccc2C1(C)C	100178944	RCNDTZYHQDTFHS-FIFPYPGSSA-N	315.440	5.139	0	30	DKAC	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)O	13827687	SZNLKILVMCHHSD-OZFNKYQOSA-N	304.474	6.217	0	30	DKAC	in-vitro
CC(C)(C)c1cc(Br)cc(SC(F)(F)F)c1	72233060	YFGXETHFVIIXEX-UHFFFAOYSA-N	313.182	5.359	0	30	DKAC	
CCN(CC)c1cc(Cl)ccc1Oc1ccc(Cl)cc1	2243601	NHKAINUQCSTXKV-UHFFFAOYSA-N	310.224	5.632	0	30	DKAC	
O=C(Nc1ccccc1)c1cn(CCCCCF)c2ccccc12	1154560512	FZYJALPWLNXEIP-UHFFFAOYSA-N	324.399	5.033	0	30	DKAC	
CCCCC/C=C\C[C@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)O	4655410	DXOYQVHGIODESM-FYVRRLHDSA-N	320.473	5.428	0	30	DKAC	in-vitro
Clc1ccc(CSc2ccc(-c3ccccn3)s2)cc1	96570	WMHCSZMYYUPGOZ-UHFFFAOYSA-N	317.866	5.756	0	30	DKAC	
Cc1ccc([C@H](c2ccc(F)cc2)C(Cl)(Cl)Cl)cc1	238790897	MRNJMTGEVFVSIW-CQSZACIVSA-N	317.618	5.636	0	30	DKAC	
CCCCCC1=CC=C(O)[C@@H]2[C@@H]1OC(C)(C)[C@@H]1C=CC(C)=C[C@H]21	263584175	LQBRFFKRJLTQIJ-ONCXSQPRSA-N	314.469	5.491	0	30	DKAC	
Clc1ccc(-c2csc(Cc3ccccc3Cl)n2)cc1	2142700	KIQGHKWLDWXCHQ-UHFFFAOYSA-N	320.244	5.708	0	30	DKAC	
Clc1cccc(Sc2ccc(-c3ccccn3)s2)c1	149195	OVDSJRWWDQHNEL-UHFFFAOYSA-N	303.839	5.615	0	30	DKAC	
CCc1ccc2[nH]c(C(=O)Nc3ccccc3[C@@H](C)CC)cc2c1	171577	XFILRPSCHABWOM-AWEZNQCLSA-N	320.436	5.496	0	30	DKAC	
Clc1cc(Cl)c2nc(-c3ccccc3)cc(Cl)c2c1	36075424	GHBBYTMAXOYGTB-UHFFFAOYSA-N	308.595	5.862	0	30	DKAC	
CC(C)[C@H]1CC[C@@H](C)C[C@@H]1NC(=O)c1cccc2ccccc12	1038895	LBIVWKPRVGWODT-MDYRTPRTSA-N	309.453	5.030	0	30	DKAC	
CCCCC/C=C/C=C/[C@@H](O)C/C=C/C/C=C/CCCC(=O)O	33838753	GCZRCCHPLVMMJE-HHCZTSHNSA-N	320.473	5.188	0	30	DKAC	
O=C(Nc1cc(Cl)ccc1Cl)c1c(F)cccc1Cl	150456	BLIYMJLLQZZHIW-UHFFFAOYSA-N	318.562	5.038	0	30	DKAC	
Clc1cccc(Cl)c1Cc1c(Cl)cccc1Cl	77869741	HUNVCZYKHPLUQB-UHFFFAOYSA-N	306.019	5.891	0	30	DKAC	
CCc1cc2c(cc1-c1csc(C)n1)C(C)(C)CCC2(C)C	4390528	OPEQETRRIUUOQS-UHFFFAOYSA-N	313.510	6.030	0	30	DKAC	
Cc1[nH]c(=S)n(Nc2ccc(Cl)cc2)c1-c1ccccc1	29333199	DGXNPRWRKZQXIR-UHFFFAOYSA-N	315.829	5.050	0	30	DKAC	
CC1(C)c2ccccc2-c2ccc(-c3ccc4ccccc4n3)cc21	66340219	WHHNAXUPYPAMDD-UHFFFAOYSA-N	321.423	6.208	0	30	DKAC	
C1CCC(OB(OC2CCCCC2)OC2CCCCC2)CC1	195771894	BOOITXALNJLNMB-UHFFFAOYSA-N	308.271	5.019	0	30	DKAC	
Clc1ccc2c(c1)Oc1c(Cl)cc(Cl)c(Cl)c1O2	5844518	SMPHQCMJQUBTFZ-UHFFFAOYSA-N	321.974	6.198	0	30	DKAC	
CC/C=C\C=C/CCCCCCCCCC(OCC)OCC	39419059	CBJGIKWGCGTVMA-QRLRYFCNSA-N	310.522	6.419	0	30	DKAC	
Cc1ccc(S[C@@H](C)C(=O)c2ccc(C)c(Cl)c2)cc1	129014	HGRINTXIXVBWHY-ZDUSSCGKSA-N	304.842	5.320	0	30	DKAC	
CC/C=C/[C@]1(CCC)N=C(CCCC)C(CCC)=C1CCC	223764271	ATMXFLLVTBOMSU-RKCQOLGWSA-N	303.534	7.033	0	30	DKAC	
FC(F)(F)c1cccc(C=Cc2nc3ccccc3s2)c1	2265279229	QMIFGWDMXSGHFP-UHFFFAOYSA-N	305.324	5.486	0	30	DKAC	
CC/C(Cc1ccc(OC)cc1)=C(/CC)c1ccc(OC)cc1	1572633	MXQCYBHGKOKYGH-HEHNFIMWSA-N	310.437	5.520	0	30	DKAC	
CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OC(=O)[C@@H]2c1ccccc1	113893684	UTPKNSJKAVUAOA-GOSISDBHSA-N	322.448	5.333	0	30	DKAC	
FC(F)(F)c1csc(Nc2ccc(Cl)c(Cl)c2)n1	124521	VPAWNFAPHIBOQI-UHFFFAOYSA-N	313.131	5.212	0	30	DKAC	
Cc1cc2ccccc2c(-c2c(O)ccc3ccccc23)c1O	38885413	OHAGQXWGQRVUBA-UHFFFAOYSA-N	300.357	5.380	0	30	DKAC	
CCC1=C(C)/C(=C(\C)c2c(C)c(CC)c(C)n2B(F)F)N=C1C	504419152	NZHMKWNTWODJSX-ATVHPVEESA-N	318.220	5.371	0	30	DKAC	
CCO[P@@](=O)(CC)Oc1cc(Cl)c(Cl)cc1Cl	5861602	ZUISTOMUOSRKKE-KRWDZBQOSA-N	317.536	5.275	0	30	DKAC	
Cl/C=C/c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	111367463	FHYTVYKUXNWGBE-OWOJBTEDSA-N	310.822	6.163	0	30	DKAC	
C[C@H]1CC[C@@H](C)N1c1cc(C(F)(F)F)cc(C(F)(F)F)c1	13464523	BIGIDVKLCANQOW-DTORHVGOSA-N	311.269	5.101	0	30	DKAC	
Cc1c(C)c(C)c(CSc2nc3ccccc3[nH]2)c(C)c1C	144331	YADPCILMZCUYGY-UHFFFAOYSA-N	310.466	5.397	0	30	DKAC	
COc1oc(CSc2ccccc2)cc1-c1cccc(C)c1	201325515	LUUJDLCZMHJXSL-UHFFFAOYSA-N	310.418	5.556	0	30	DKAC	
COC(=O)[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCCC(C)C	13829411	LCWYDFQCGCPILG-IPMKNSEASA-N	312.538	6.235	0	30	DKAC	biogenic
Cc1cc([C@@H](C)c2ccccc2)cc([C@@H](C)c2ccccc2)c1O	33506557	HTOURGWUDSSDPU-ROUUACIJSA-N	316.444	6.004	0	30	DKAC	
Clc1cc(Cl)c2oc3cc(Cl)c(Cl)cc3c2c1	5784029	SPMZHWVRMWWTSY-UHFFFAOYSA-N	305.975	6.200	0	30	DKAC	
Clc1ccccc1SCSc1ccccc1Cl	2168537	VPDOHORKHQDEIO-UHFFFAOYSA-N	301.263	5.835	0	30	DKAC	
CC(C)(C)C(=O)C[C@@H](Nc1ccccc1)c1ccc(Cl)cc1	85708	ZGQKHAAGRBEZNI-QGZVFWFLSA-N	315.844	5.499	0	30	DKAC	
c1ccc(-c2csc(-c3ccc(-c4ccccn4)s3)n2)cc1	146757	GWHGWZTULBHPJF-UHFFFAOYSA-N	320.442	5.601	0	30	DKAC	
Cc1ccc(Nc2nc(-c3ccc(F)c(F)c3)cs2)c(C)c1	92379	LABWQWGCQPHHSS-UHFFFAOYSA-N	316.376	5.449	0	30	DKAC	
FC(F)(F)c1cccc(-c2noc(-c3cccc(Cl)c3)n2)c1	108340	HXLZTWAGTIZERK-UHFFFAOYSA-N	324.689	5.076	0	30	DKAC	
CC(C)(C)c1csc(=S)n1CCc1ccc(Cl)cc1	140533	LDNIPBFGLSOKTP-UHFFFAOYSA-N	311.903	5.473	0	30	DKAC	
Oc1c(Cl)ccc(-c2ccc(Cl)c(Cl)c2)c1Cl	2005557	BKAFWWPAYSNNLG-UHFFFAOYSA-N	307.991	5.673	0	30	DKAC	
Clc1ccc(C(Cl)(Cl)c2ccc(Cl)cc2)cc1	59060976	CYRZYVXEHUQRAE-UHFFFAOYSA-N	306.019	5.672	0	30	DKAC