smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC[C@H](c1ccccc1)[C@](C#N)(CCCCl)c1ccccc1	3086256	XPUJSJODYNDCNB-UXHICEINSA-N	311.856	5.661	50	50	DKGA	
CC(C)(C)[Si](C)(C)OCCc1cccc(Br)c1	169807567	HRFLXGYDQUBZCO-UHFFFAOYSA-N	315.327	5.013	50	50	DKGA	in-vitro
CC(C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1C=CC(=O)[C@H](C)C1	195987551	XOIYUNZRTYVWMP-BZUAXINKSA-N	310.554	5.062	50	50	DKGA	
CCCC[C@H](CC)CC[C@@H](CC(C)C)OC[C@H](O)CCl	4582845	ZPYFPFXQTKLETQ-BBWFWOEESA-N	306.918	5.014	50	50	DKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)cc1	6277585	MLPJSRSUODDGQY-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
Cc1ccc2nc(-c3ccccc3Cl)cc(C(=O)Cl)c2c1	6279261	GAQKMXVWLOCTNZ-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
CCCCCCCCCC(=O)N/N=C(C)/C=C/c1ccccc1	102300960	QLYCCEXJVWJOQE-RAISGICESA-N	314.473	5.333	50	50	DKGA	
Clc1ccc([C@H](c2ccccc2Cl)C(Cl)Cl)cc1	1530725	JWBOIMRXGHLCPP-CYBMUJFWSA-N	320.046	5.929	50	50	DKGA	biogenic,fda
N#C/C(=C/c1cccc2ccccc12)c1cc(Cl)ccc1Cl	2549074	MYGDJEOEUCCYIZ-GDNBJRDFSA-N	324.210	6.211	50	50	DKGA	
Oc1ccc(/N=N/c2cccc(S(F)(F)(F)(F)F)c2)cc1	258837378	ROURMMMHDSIWIO-VHEBQXMUSA-N	324.274	6.465	50	50	DKGA	
Cc1cccc2c(C(=O)Cl)cc(-c3ccc(Cl)cc3)nc12	6318396	WFBOCOXRXINQND-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
CC(=O)SCCCCCCCCCCCBr	44018877	JEDBIVNXPYJQIU-UHFFFAOYSA-N	309.313	5.172	50	50	DKGA	
Cc1ccccc1/C=C(\C#N)c1nc(-c2ccccc2)cs1	4853364	VIKQCYZBFNTHAH-GZTJUZNOSA-N	302.402	5.183	50	50	DKGA	
N#C/C(=C\C=C\c1ccccc1)Sc1nc2ccccc2s1	5050414	GDSJJJSZNDZCGY-UJHPFZFGSA-N	320.442	5.509	50	50	DKGA	
C=CCn1cc(/C=C(/C#N)c2ccc(Cl)cc2)c2ccccc21	495969	VDYXHPXKZQJCAP-VBKFSLOCSA-N	318.807	5.545	50	50	DKGA	
CC(C)[C@@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C=CC(=O)[C@H](C)C1	195987569	XOIYUNZRTYVWMP-OWCLPIDISA-N	310.554	5.062	50	50	DKGA	
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1	1530501	AHJKRLASYNVKDZ-UHFFFAOYSA-N	320.046	5.929	50	50	DKGA	biogenic,in-vitro
CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H]1C=CC(=O)[C@H](C)C1	169838012	XOIYUNZRTYVWMP-OAGGEKHMSA-N	310.554	5.062	50	50	DKGA	
O=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl	2173349	AAUSLOKBERXEER-UHFFFAOYSA-N	312.794	5.333	50	50	DKGA	
CCCCCC[C@H](C)P(=O)(c1ccccc1)c1ccccc1	3132718	LLUZZGUWWJVZKG-SFHVURJKSA-N	314.409	5.359	50	50	DKGA	
N#C/C(=C\c1ccccc1Cl)c1ccc(Br)cc1	114646	UWDWJLVERVGZRX-UKTHLTGXSA-N	318.601	5.167	50	50	DKGA	
C[C@H](Nc1cccc(S(F)(F)(F)(F)F)c1)c1cccnc1	225602626	PYHQRGDJJMPIDA-JTQLQIEISA-N	324.318	5.912	50	50	DKGA	
Cc1ccc(O[Si](C)(C)C(C)(C)C)cc1Br	169746802	ADPIXAMOGQEKLF-UHFFFAOYSA-N	301.300	5.142	50	50	DKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3ccc(C)c(C)c3n2)cc1	40457207	PDDXJEWRLSKTOF-UHFFFAOYSA-N	323.823	5.460	50	50	DKGA	
N#C/C(=C/c1ccc(-c2ccc(F)cc2)o1)c1cccc(Cl)c1	15799924	SQOFWILVJZRLCG-PTNGSMBKSA-N	323.754	5.803	50	50	DKGA	
N#CSC(c1ccccc1)(c1ccccc1)c1ccccc1	4798441	XIHZIHFTGBIZRQ-UHFFFAOYSA-N	301.414	5.193	50	50	DKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)cc1	6124334	CHSVOPUMJSBDJT-UHFFFAOYSA-N	309.796	5.152	50	50	DKGA	
Cc1ccc(-c2csc(/C(C#N)=C\c3cccc(F)c3)n2)cc1	4991411	HNMSGRZERSVRFL-SXGWCWSVSA-N	320.392	5.322	50	50	DKGA	
CC(C)[C@@H]1CC[C@@](C)(CCCO[Si](C)(C)C(C)(C)C)C1=O	169832427	FXMGGGAYPDTQDN-MAUKXSAKSA-N	312.570	5.430	50	50	DKGA	
Cc1ccc(-c2csc(/C(C#N)=C\c3ccc(F)cc3)n2)cc1	4948312	QOZGSKVFFHVKJR-YBEGLDIGSA-N	320.392	5.322	50	50	DKGA	
Nc1cc(S(F)(F)(F)(F)F)ccc1C(=O)c1ccccc1	103861656	TUUQISXYZDFNBB-UHFFFAOYSA-N	323.286	5.157	50	50	DKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccco3)n2)c(C)c1	3997815	YCUDJWPUXVAOKW-NTEUORMPSA-N	306.390	5.084	50	50	DKGA	
C[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)[C@H](Cl)C[C@]4(C)[C@@H]3CC[C@@]12C	257346440	GGTLRTUUXWHKGB-DFVKRHRBSA-N	322.920	5.452	50	50	DKGA	
Cc1cc(/C=C(/C#N)c2ccc(F)cc2)c(C)n1-c1ccccc1	15769246	VIFWBKJPIRBSEE-UYRXBGFRSA-N	316.379	5.297	50	50	DKGA	
CC(C)(C)[Si](C)(C)O/C(=N/c1ccccc1)c1ccccc1	228901168	CQKWSHDUCPVOAI-CZIZESTLSA-N	311.501	5.787	50	50	DKGA	
CCO[C@H](C)OCCCCCCCCCCCBr	4794619	ZCJSUBNAWABAJW-HNNXBMFYSA-N	323.315	5.291	50	50	DKGA	
Cc1c(-c2cccc(Cl)c2)nc2ccccc2c1C(=O)Cl	6254402	NVWVGFLTFZVJCG-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
CCc1ccc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)cc1	4010922	FZXURKAMUTTWSK-LDADJPATSA-N	316.429	5.437	50	50	DKGA	
Cc1cc(/C=C(\C#N)c2cccc(F)c2)c(C)n1-c1ccccc1	1064248	ZDKPUYJMLJBPBX-XDHOZWIPSA-N	316.379	5.297	50	50	DKGA	
CCCCOc1ccc(Cl)cc1/C=C(\C#N)c1ccccc1	2873160	DSKVDWJAOQGKES-SFQUDFHCSA-N	311.812	5.583	50	50	DKGA	
N#C/C(=C/c1cccn1-c1ccccc1F)c1ccccc1Cl	4739695	QBTKMCMLHGPSOA-OWBHPGMISA-N	322.770	5.334	50	50	DKGA	
N#C/C(=C/c1cccc(Cl)c1)c1ccc(Br)cc1	401119	WHHHKLNGXXGCLK-JYRVWZFOSA-N	318.601	5.167	50	50	DKGA	
CCCc1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)cc1	6046170	MQQVRILAIYGVLR-UHFFFAOYSA-N	323.823	5.542	50	50	DKGA	
N#C/C(=C\c1ccc(-c2ccc(Cl)cc2)o1)c1ccccc1	101277	MEIGSSIPLMKNOL-FOWTUZBSSA-N	305.764	5.664	50	50	DKGA	
CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1	2507810	QFMDFTQOJHFVNR-UHFFFAOYSA-N	307.264	5.747	50	50	DKGA	in-vitro
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3cccs3)nc12	6254510	RYYCHDHBVUHXEU-UHFFFAOYSA-N	322.216	5.304	50	50	DKGA	
CC(C)(C)c1ccc(C(=O)C[C@H](Cl)c2ccccc2)cc1	5284298	WFVCEKKUAACZEV-KRWDZBQOSA-N	300.829	5.537	50	50	DKGA	
CC(C)Sc1cccc(Cl)c1/C=C(\C#N)c1ccccn1	221943680	DRCPAZIFCSMQAX-JLHYYAGUSA-N	314.841	5.300	50	50	DKGA	
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Cl	144030783	MPMQIVKVFWGFFE-JLNKQSITSA-N	320.904	6.674	50	50	DKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)s1	6279104	LULIYVJIYIDAIV-UHFFFAOYSA-N	322.216	5.304	50	50	DKGA	
CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO	8860471	JGUNZIWGNMQSBM-UINYOVNOSA-N	312.450	5.353	50	50	DKGA	endogenous,in-man
Cc1cc(C)cc(OP(=O)(Cl)Oc2cc(C)cc(C)c2)c1	100249108	VYHGCXOQLBEEJN-UHFFFAOYSA-N	324.744	5.725	50	50	DKGA	
FC(F)(F)c1cc(N=C=S)c(Cl)c(C(F)(F)F)c1	15444515	HBIFXQITXCULBO-UHFFFAOYSA-N	305.630	5.112	50	50	DKGA	
COc1ccc(/C(C#N)=C\c2ccc(Cl)cc2Cl)cc1	4582615	HQUJIXGCUQHNGA-JYRVWZFOSA-N	304.176	5.066	50	50	DKGA	
COc1ccc(Cl)cc1/C=C(/C#N)c1ccc(Cl)cc1	16319675	ONDQZRXLOFYUBA-JYRVWZFOSA-N	304.176	5.066	50	50	DKGA	
CC(C)(C)C(=O)/C(C#N)=C/c1cccc(Oc2ccccc2)c1	2582124	HAOFJCURRTWVBW-FOWTUZBSSA-N	305.377	5.001	50	50	DKGA	
FC(F)(F)CCCCCCCCCI	263620151	AGGCAGYPPKVHQH-UHFFFAOYSA-N	322.152	5.105	50	50	DKGA	
CCCCCCCCCCCC[C@H](C)I	196340872	MWYYPPKLFJEORB-AWEZNQCLSA-N	324.290	6.121	50	50	DKGA	
N#C/C(=C\c1cccs1)c1nc(-c2ccc(F)cc2)cs1	4010227	JVWVWZWJDSKVTI-XYOKQWHBSA-N	312.394	5.075	50	50	DKGA	
C=CCn1cc(/C=C(/C#N)c2ccccc2F)c2ccccc21	615219	LGZXMPLLKGSVKP-QINSGFPZSA-N	302.352	5.031	50	50	DKGA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@H](Cl)CC[C@@]43C)[C@H]1CCC2=O	245239901	NCIFGTLACWBWST-UEFGCPDKSA-N	306.877	5.126	50	50	DKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)c(C)c1	6271789	MFODTVUWTIDQPE-UHFFFAOYSA-N	309.796	5.206	50	50	DKGA	
N#C/C(=C\c1cccn1-c1ccc2ccccc2c1)c1ccccc1	5064124	FFAYVZHTWMDDPJ-LTGZKZEYSA-N	320.395	5.695	50	50	DKGA	
O=C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1	22016636	WULPWIFGZFQFEQ-HWKANZROSA-N	317.363	5.130	50	50	DKGA	in-vitro
C[C@]12CC[C@@H](Cl)C[C@@H]1CC(=O)[C@@H]1[C@H]2CC[C@@]2(C)CCC[C@H]12	257346014	ONWXRJRQQFWLCW-KVEHWWTOSA-N	308.893	5.206	50	50	DKGA	
CCCCCCCCCCCCCCCC(=O)OCCl	113646692	GNLQYLAQYCCHNY-UHFFFAOYSA-N	304.902	6.207	50	50	DKGA	
CCCCCCCC/C=C\CCCCCCCC(=O)Cl	100006588	MLQBTMWHIOYKKC-KTKRTIGZSA-N	300.914	6.789	50	50	DKGA	
C[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)[C@H](Cl)C[C@]4(C)[C@@H]3CC[C@]12C	257346439	GGTLRTUUXWHKGB-CLKZCDPSSA-N	322.920	5.452	50	50	DKGA	
CCCCC[C@H](/C=C/C=C\CCCCCCCC(=O)O)OO	8219595	JDSRHVWSAMTSSN-PIHGWCCBSA-N	312.450	5.353	50	50	DKGA	in-vitro
CCCCCCCCCC[C@@H](Br)C(F)(F)F	100554110	CBIKHUKKMZLEFH-LLVKDONJSA-N	303.206	5.843	50	50	DKGA	
FS(F)(F)(F)(F)c1cc(Cl)cc(Br)c1	1857783842	XZKPERNRKJCLIF-UHFFFAOYSA-N	317.504	5.760	50	50	DKGA	
CCCCCCCCCC[C@H](Br)C(F)(F)F	100554108	CBIKHUKKMZLEFH-NSHDSACASA-N	303.206	5.843	50	50	DKGA	
ClCc1cccc2c1C1c3ccccc3C2c2ccccc21	71782687	PDVJMQYGCVJXAX-UHFFFAOYSA-N	302.804	5.413	50	50	DKGA	
CC(C)[C@H](CO[Si](C)(C)C(C)(C)C)[C@H]1C=CC(=O)[C@H](C)C1	169838017	XOIYUNZRTYVWMP-PMPSAXMXSA-N	310.554	5.062	50	50	DKGA	
CC1(C)C[C@](C)(c2ccccc2)c2cc(SC#N)ccc2N1	55077	UBOOYSXWEHFCCJ-LJQANCHMSA-N	308.450	5.160	50	50	DKGA	
N#C/C(=C(/c1ccccc1)c1ccccc1Cl)c1ccccc1	3133335	DKEIWNHEOXUUFZ-XUTLUUPISA-N	315.803	5.823	50	50	DKGA	
N#CC(C(=O)Nc1cc(Cl)ccc1Cl)=C1CCCCCC1	6861819	KLJNBWAFPXCQMQ-UHFFFAOYSA-N	323.223	5.106	50	50	DKGA	
Cc1cc(C)c2nc(-c3ccc(C)c(C)c3)cc(C(=O)Cl)c2c1	6278385	YRSWZDDYOVRHHM-UHFFFAOYSA-N	323.823	5.514	50	50	DKGA	
CCCCN1C=CC(=CC2=CC(=C(C#N)C#N)CC(C)(C)C2)C=C1	685944259	HJYRGHQYRLANRV-UHFFFAOYSA-N	319.452	5.146	50	50	DKGA	
O=C(CBr)c1ccc2ccc3cccc4ccc1c2c34	2556961	KAEDEGFCOPIKKM-UHFFFAOYSA-N	323.189	5.162	50	50	DKGA	
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@H](Cl)CC[C@@]43C)[C@H]1CCC2=O	8580894	NCIFGTLACWBWST-WZDWFBNESA-N	306.877	5.126	50	50	DKGA	
CCCCCCCCCCCCCCCC[C@@H]1CC(=O)OC1=O	100016358	GBBHWGRJHHNAGT-GOSISDBHSA-N	324.505	5.948	50	50	DKGA	in-vitro
Cl[C@@H](c1ccccc1)c1ccc(OCc2ccccc2)cc1	4237583	AVDDOKRHECYSGT-FQEVSTJZSA-N	308.808	5.594	50	50	DKGA	
C[C@@H](OC(=O)CCl)c1ccc2ccc3cccc4ccc1c2c34	5675211	NGZORYLNSWSKPG-GFCCVEGCSA-N	322.791	5.427	50	50	DKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)c(C)c3)cs2)o1	5061099	RCYBJQHHWVJCKW-CXUHLZMHSA-N	320.417	5.393	50	50	DKGA	
ClCCCN1c2ccccc2Sc2ccc(Cl)cc21	2027510	SGWITRIKWQUYGZ-UHFFFAOYSA-N	310.249	5.572	50	50	DKGA	in-vitro
Cc1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)cc1C	6318386	DJQFVIARGOGDIR-UHFFFAOYSA-N	309.796	5.206	50	50	DKGA	
N#CC(C#N)=Cc1ccccc1Oc1ccc(Cl)cc1Cl	6926882	BUVVKGSFGUPVBT-UHFFFAOYSA-N	315.159	5.216	50	50	DKGA	
C=C[C@@H]1[C@@H](C(C)C)C(=O)C[C@]1(C)CO[Si](C)(C)C(C)(C)C	169830052	HFYGITYBXAEOCJ-QGPMSJSTSA-N	310.554	5.062	50	50	DKGA	
CCn1cc(/C=C(/C#N)c2ccccc2Cl)c2ccccc21	16361546	UISZERBKQWDWQX-KAMYIIQDSA-N	306.796	5.379	50	50	DKGA	
CC(C)[Si](C#CS(F)(F)(F)(F)F)(C(C)C)C(C)C	169806171	OHFCQWVMVRPEHF-UHFFFAOYSA-N	308.432	6.464	50	50	DKGA	
Fc1cc(Br)cc(S(F)(F)(F)(F)F)c1	1857783748	BTAHHGWOEZHLCT-UHFFFAOYSA-N	301.049	5.246	50	50	DKGA	
N#C/C(=C\c1ccc(-c2ccccc2Cl)o1)c1ccccc1	101268	JNZVGIKHCZYDGL-NTCAYCPXSA-N	305.764	5.664	50	50	DKGA	
O=C(O)CCCCCCCCCCCCCCBr	4521287	OLACPKKVZSLCSI-UHFFFAOYSA-N	321.299	5.537	50	50	DKGA	
Cc1cccc(-c2cc(C(=O)Cl)c3ccc(C)c(C)c3n2)c1	40457217	JAKBZEGKLZFUJD-UHFFFAOYSA-N	309.796	5.206	50	50	DKGA	
Cc1ccc2nc(-c3cc(C)sc3C)cc(C(=O)Cl)c2c1	6279197	QWBGWMPVSKCONZ-UHFFFAOYSA-N	315.825	5.268	50	50	DKGA	
Nc1ccc(S(F)(F)(F)(F)F)cc1C(=O)c1ccccc1	103861666	DESLRNFKNRQKRR-UHFFFAOYSA-N	323.286	5.157	50	50	DKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)cc1	6277511	GVKOCERBMUDFGA-UHFFFAOYSA-N	309.796	5.206	50	50	DKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)cc1	6124307	BQBVJZAEMNCHTI-UHFFFAOYSA-N	309.796	5.152	50	50	DKGA	
CC1(C)C=C(Br)[C@@H](O[Si](C)(C)C(C)(C)C)C1	169835367	YSHXRTQKXFMIKF-NSHDSACASA-N	305.332	5.086	50	50	DKGA	
N#C/C(=C/c1c(Cl)cccc1Cl)c1cccc(Cl)c1	4582731	JYBYFQOPMLWDOB-FLIBITNWSA-N	308.595	5.711	50	50	DKGA	
C=C(C)[C@@H]1CCC(CCl)=C1CO[Si](C)(C)C(C)(C)C	169828843	STNWLXMTABTQRD-AWEZNQCLSA-N	300.946	5.530	50	50	DKGA	
COc1ccc(/C(C#N)=C/c2ccc(Cl)cc2Cl)cc1	410095	HQUJIXGCUQHNGA-MDWZMJQESA-N	304.176	5.066	50	50	DKGA	
N#C/C(=C\c1cccc2ccccc12)c1nc(C2CC2)cs1	3997894	BRYCCVKTKZGABO-MHWRWJLKSA-N	302.402	5.238	50	50	DKGA	
CCc1ccc(NC(=O)C(C#N)=C2CCC(C(C)(C)C)CC2)cc1	5985133	QUNBMDHQLYQGBU-UHFFFAOYSA-N	324.468	5.244	50	50	DKGA	
CCc1ccc2nc(-c3ccc(C)cc3)cc(C(=O)Cl)c2c1	40457184	GEGRJSZVORXADG-UHFFFAOYSA-N	309.796	5.152	50	50	DKGA	
FS(F)(F)(F)(F)c1ccc2noc(-c3ccccc3)c2c1	103863927	YIKNAPLWWNNOLI-UHFFFAOYSA-N	321.270	6.152	50	50	DKGA	
N#C/C(=C\c1ccc(F)cc1)c1nc(-c2ccc(F)cc2)cs1	3997932	GKTDHZMJVFVDHX-NTEUORMPSA-N	324.355	5.152	50	50	DKGA	
CCCCCC/C=C\CCCCCCCCCC(=O)Cl	60292638	WYUXJEJFKYBBMZ-FPLPWBNLSA-N	300.914	6.789	50	50	DKGA	
CCc1ccc2nc(-c3ccc(C)s3)cc(C(=O)Cl)c2c1	40451318	HACLTKPSGKHZMX-UHFFFAOYSA-N	315.825	5.213	50	50	DKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccc(C)cc3)cs2)cc1	3998031	OTWZORITUSSEDV-WOJGMQOQSA-N	316.429	5.491	50	50	DKGA	
N#C/C(=C/c1ccc(N2CCCCC2)cc1F)c1ccc(F)cc1	4739642	RGQLPKYEIIQGDQ-ATVHPVEESA-N	324.374	5.019	50	50	DKGA	
C=C(C[C@H](O)C1CCCCC1)[C@H](C)O[Si](C)(C)C(C)(C)C	169834662	LPEYIDBDPLLWIP-RDJZCZTQSA-N	312.570	5.284	50	50	DKGA	
C[C@H](Br)CC1(C)c2ccccc2-c2ccccc21	3124396	XFZGWXCZCHXQEA-LBPRGKRZSA-N	301.227	5.147	50	50	DKGA	
BrCCCCCCCCCCCBr	2242582	SIBVHGAPHVRHMJ-UHFFFAOYSA-N	314.105	5.287	50	50	DKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3ccc(Cl)c(C)c3n2)o1	6278997	SWINOWWDMOAUAC-UHFFFAOYSA-N	320.175	5.144	50	50	DKGA	
CCCCCC[C@@H](CCI)CCCC	261508445	SNTLCIMNKKJEPU-ZDUSSCGKSA-N	310.263	5.588	50	50	DKGA	
C[C@]12CCC[C@@H]1[C@@H]1C(=O)C[C@H]3C[C@H](Cl)CC[C@@]3(C)[C@@H]1CC2	257346016	ONWXRJRQQFWLCW-PEWNBIDMSA-N	308.893	5.206	50	50	DKGA	
O=[P@@](Cl)(Nc1ccccc1)Oc1ccccc1Cl	100366989	QJRUVOYDQLDFOE-GOSISDBHSA-N	302.097	5.178	50	50	DKGA	
N#C/C(=C/c1ccc(-c2ccccc2C#N)o1)c1ccc(F)cc1	1050629	PWQREXJNCWJCOM-WJDWOHSUSA-N	314.319	5.022	50	50	DKGA	
Cc1cc(C)c(P(Cl)c2c(C)cc(C)cc2C)c(C)c1	100373973	AZIJQQZQDFCANM-UHFFFAOYSA-N	304.801	5.124	50	50	DKGA	
COc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)c2ccccc12	16319653	PUZCOAGCCSGAPK-VBKFSLOCSA-N	319.791	5.566	50	50	DKGA	
Cc1c(-c2ccccc2)nc2c(Cl)cccc2c1C(=O)Cl	6254297	UCDJBCVAEZBQAR-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
CC/C=C\C/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO	56874229	RWKJTIHNYSIIHW-MEBVTJQTSA-N	310.434	5.129	50	50	DKGA	in-vitro
Cc1cccc(C)c1N(C(=O)[C@H](Cl)c1ccccc1)C(C)C	4760481	CIVOULYQPNQMTG-QGZVFWFLSA-N	315.844	5.025	50	50	DKGA	
Cc1nc(-c2ccc(C(F)(F)F)c(F)c2)sc1CCl	8730058	QZRTZQRCEAOOLW-UHFFFAOYSA-N	309.715	5.015	50	50	DKGA	in-vitro
Clc1cc(C(Cl)Cl)c(Cl)cc1C(Cl)Cl	68563744	AYFZLXIPQYMONU-UHFFFAOYSA-N	312.838	5.946	50	50	DKGA	in-vitro
Cc1ccc(-c2csc(/C(C#N)=C/c3ccsc3)n2)cc1	4535977	ACIZHSZIDKWVCS-OVCLIPMQSA-N	308.431	5.244	50	50	DKGA	
NC(=O)NN=N[C@@H]1CCCCCCC=CCCCCCCC1	252637408	XSRDJXVEKQUBST-MRXNPFEDSA-N	308.470	5.032	50	50	DKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3cccs3)n2)cc1	4071211	UCVVVLACKCHCAS-NTEUORMPSA-N	308.431	5.244	50	50	DKGA	
CCc1cccc2c(C(=O)Cl)cc(-c3ccc(C)cc3)nc12	40457203	COTOAIPOGDAYCE-UHFFFAOYSA-N	309.796	5.152	50	50	DKGA	in-vitro
N#C/C(Cl)=C(\Cl)Oc1c(Cl)cc(Cl)cc1Cl	3086292	RVCSPARAHJWIMM-CLFYSBASSA-N	317.386	5.196	50	50	DKGA	
CCCCCCCCCCSc1ccc(N=C=S)cc1	2532488	BRZUELVIDGMAKI-UHFFFAOYSA-N	307.528	6.654	50	50	DKGA	
Cc1ccsc1/C=C(\C#N)c1nc(-c2ccccc2)cs1	4309308	FMGKBDNQDVIIEE-NTEUORMPSA-N	308.431	5.244	50	50	DKGA	
CC(C)(C)[Si](C)(C)Oc1ccc2cc([N+](=O)[O-])ccc2c1	261493455	BKKQGCWHFGXOLQ-UHFFFAOYSA-N	303.434	5.132	50	50	DKGA	
CCc1ccc(-c2csc(/C(C#N)=C/c3ccc(C)o3)n2)cc1	5061178	PJNIHKOOWIFRRZ-MHWRWJLKSA-N	320.417	5.338	50	50	DKGA	
CC(C)(C)[Si](C)(C)OCc1ccc(CBr)cc1	170015846	IDDZPNNNGHOHDX-UHFFFAOYSA-N	315.327	5.103	50	50	DKGA	in-vitro
Cc1ccoc1CNc1ccc(S(F)(F)(F)(F)F)cc1	225640966	VIRHBXAICSBWGN-UHFFFAOYSA-N	313.291	5.858	50	50	DKGA	
N#C/C(=C/c1ccc(-c2cccc(F)c2)o1)c1ccc(Cl)cc1	16192371	IWPPIMNHGGTATJ-PTNGSMBKSA-N	323.754	5.803	50	50	DKGA	
CC(C)(C)[Si](C)(C)Oc1cc(Br)ccc1Cl	224041756	GFLMTOCOHWRSRP-UHFFFAOYSA-N	321.718	5.487	50	50	DKGA	
C[C@]12CC[C@@H](Cl)C[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257346013	ONWXRJRQQFWLCW-APAWVVCGSA-N	308.893	5.206	50	50	DKGA	
Cc1cccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)c1	6317485	AABDNDWRGHXGKY-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
Cc1cccc2c(C(=O)Cl)cc(-c3ccccc3Cl)nc12	6318424	LBGHYLOUZCXBKY-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
COC1=C(C)[C@H]2C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC2(C)C	169832557	KIUJQTDBNFKOCQ-KFWWJZLASA-N	310.554	5.363	50	50	DKGA	
N#C/C(=C/c1cccc2ccccc12)c1ccc(Cl)cc1Cl	2549059	WLUWRHOSUNEIBX-GDNBJRDFSA-N	324.210	6.211	50	50	DKGA	
CC[C@H](c1ccccc1)[C@@](C#N)(CCCCl)c1ccccc1	3086258	XPUJSJODYNDCNB-WOJBJXKFSA-N	311.856	5.661	50	50	DKGA	
CCCC[C@H](CC)CC[C@H](CC(C)C)OC[C@@H](O)CCl	25626307	ZPYFPFXQTKLETQ-YESZJQIVSA-N	306.918	5.014	50	50	DKGA	
C[C@@]12CC[C@@H](Cl)C[C@@H]1CC(=O)[C@@H]1[C@@H]2CC[C@@]2(C)CCC[C@H]12	257346015	ONWXRJRQQFWLCW-NLWPCKECSA-N	308.893	5.206	50	50	DKGA	
COc1ccc2ccccc2c1/C=C(\C#N)c1ccc(Cl)cc1	2847055	YYJNYBCYIPERSZ-FOWTUZBSSA-N	319.791	5.566	50	50	DKGA	
C=C(C)[C@H]1CCC(CCl)=C1CO[Si](C)(C)C(C)(C)C	169828845	STNWLXMTABTQRD-CQSZACIVSA-N	300.946	5.530	50	50	DKGA	
Cc1c(Cl)ccc2c(C(=O)Cl)cc(-c3ccccc3)nc12	1671980	NKYZSOFSUZEZFR-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
CCCCCCCCCCCC[C@H](Br)C(=O)O	1689051	GBBKJNDQLLKTCX-ZDUSSCGKSA-N	307.272	5.146	50	50	DKGA	
S=C=NC(c1ccccc1)(c1ccccc1)c1ccccc1	4290270	ZPZHAUXTGFNYTN-UHFFFAOYSA-N	301.414	5.081	50	50	DKGA	in-vitro
CC(C)(C)c1ccc(OCCCCCCBr)cc1	44126358	JHRHDTGWGMFEKD-UHFFFAOYSA-N	313.279	5.318	50	50	DKGA	
N#C/C(=C/c1ccc(-c2ccccc2Cl)o1)c1ccc(F)cc1	137459	DMFPNTHNFTUADH-KAMYIIQDSA-N	323.754	5.803	50	50	DKGA	
FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccccc3)cc2c1	103862262	BIGZMQMTQDVULK-UHFFFAOYSA-N	319.298	6.492	50	50	DKGA	
N#C/C(=C/c1cccc(Cl)c1)c1c(Cl)cccc1Cl	401124	YBAJAAOKSCQLMQ-XFFZJAGNSA-N	308.595	5.711	50	50	DKGA	
C=CCCCCCCCCC(=O)N/N=C/c1ccc(Cl)cc1	17040830	VCYPYILTEAGDRM-HMMYKYKNSA-N	320.864	5.097	50	50	DKGA	
O=C(Cl)OCCc1ccc2ccc3cccc4ccc1c2c34	25763062	VEQBZYDZNNCKFN-UHFFFAOYSA-N	308.764	5.502	50	50	DKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3cccc(C)c3n2)s1	6125206	CRVKYYSTIPMJNK-UHFFFAOYSA-N	315.825	5.213	50	50	DKGA	
N#C/C(=C/c1cccc(Cl)c1)c1nc(-c2ccccc2)cs1	16512018	KMDWFKVEDARIEG-DHDCSXOGSA-N	322.820	5.528	50	50	DKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@@H](Cl)CC[C@@]43C)[C@H]1CCC2=O	3978379	JBTQLUUOBPYIPP-DQPZPLTKSA-N	308.893	5.206	50	50	DKGA	
COc1ccc(/C(C#N)=C\c2ccc(Cl)c(Cl)c2)cc1	4546341	CSZCSUTWAQOPBT-JYRVWZFOSA-N	304.176	5.066	50	50	DKGA	
Cc1ccc2nc(-c3ccc(C(C)C)cc3)cc(C(=O)Cl)c2c1	6279211	LWAVXKUOXIXFRJ-UHFFFAOYSA-N	323.823	5.713	50	50	DKGA	
C=CCn1cc(/C=C(/C#N)c2ccc(F)cc2)c2ccccc21	3017640	LWYBTGDTEUZSME-VBKFSLOCSA-N	302.352	5.031	50	50	DKGA	
N#C/C(=C/c1cccc(Br)c1)c1cccc(Cl)c1	401128	KMOPRCZWFRIRDQ-QPEQYQDCSA-N	318.601	5.167	50	50	DKGA	
N#C/C(=C\c1ccccc1)c1nc(-c2ccc(Cl)cc2)cs1	4183898	OTTMAONJSHHZSU-XNTDXEJSSA-N	322.820	5.528	50	50	DKGA	
CCCCCCCCCCCC[C@@H](Br)C(=O)O	2015845	GBBKJNDQLLKTCX-CYBMUJFWSA-N	307.272	5.146	50	50	DKGA	
CC[C@H](C)c1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)cc1	6121274	LUWWYLUUTJXUHL-ZDUSSCGKSA-N	323.823	5.794	50	50	DKGA	
Cc1ccc2nc(-c3ccc(C)c(C)c3)cc(C(=O)Cl)c2c1	6279201	RBJYJDGGCQOJFL-UHFFFAOYSA-N	309.796	5.206	50	50	DKGA	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1	75442	UZEMLNPMFKMCCX-KPKJPENVSA-N	308.595	5.711	50	50	DKGA	
CC1(C)C=C(Br)C[C@@H]1O[Si](C)(C)C(C)(C)C	169833738	MQCXWXDLOAUDFM-NSHDSACASA-N	305.332	5.086	50	50	DKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3ccccc3F)n2)cc1	4021567	IFSQITCIJVLYNN-MHWRWJLKSA-N	320.392	5.322	50	50	DKGA	
N#C/C(=C\c1ccccc1F)c1nc(-c2ccccc2)cs1	4010844	NBNVOGKGMGLPRF-XNTDXEJSSA-N	306.365	5.013	50	50	DKGA	
CC/C=C\C[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	56871133	UYQGVDXDXBAABN-FQSPHKRJSA-N	310.434	5.129	50	50	DKGA	in-vitro
O=C(Cc1ccccc1)NN=C1CCCCCCCCCCC1	4199338	FAMVVLDYFZSSLI-UHFFFAOYSA-N	314.473	5.006	50	50	DKGA	
N#C/C(=C/c1ccc(N2CCCCC2)c(F)c1)c1ccc(F)cc1	5069327	DBVRNWZLUVHTGQ-ATVHPVEESA-N	324.374	5.019	50	50	DKGA	
Cc1cccc2c(C(=O)Cl)cc(-c3ccc(C(C)C)cc3)nc12	6318392	ATFKUNSDZMTQSS-UHFFFAOYSA-N	323.823	5.713	50	50	DKGA	
C[C@@]12CC[C@@H]3[C@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@H]1CCC2=O	253617442	NCIFGTLACWBWST-CWTKERLFSA-N	306.877	5.126	50	50	DKGA	
CCCCCCCCCCCC[C@@H](C)I	196340864	MWYYPPKLFJEORB-CQSZACIVSA-N	324.290	6.121	50	50	DKGA	
CCCCCCCC[C@@H](CBr)CCCCCC	100060820	RWEKWRQKAHQYNE-INIZCTEOSA-N	305.344	6.719	50	50	DKGA	
Cc1ccc(-c2csc(/C(C#N)=C\Nc3ccccc3)n2)cc1	16513226	HOKXFKQJYLJEBK-VBKFSLOCSA-N	317.417	5.095	50	50	DKGA	
C[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)[C@H](Cl)C[C@]4(C)[C@H]3CC[C@@]12C	257346442	GGTLRTUUXWHKGB-YCAXSKKRSA-N	322.920	5.452	50	50	DKGA	
CC[C@@H](c1ccccc1)[C@@](C#N)(CCCCl)c1ccccc1	3086257	XPUJSJODYNDCNB-VQTJNVASSA-N	311.856	5.661	50	50	DKGA	
Cc1cc(O[Si](C(C)C)(C(C)C)C(C)C)cc(C)c1C=O	215673118	DSOIKPFVXHJRAC-UHFFFAOYSA-N	306.522	5.670	50	50	DKGA	
C=C[C@@H]1[C@@H](C(C)C)C(=O)C[C@@]1(C)CO[Si](C)(C)C(C)(C)C	216476322	HFYGITYBXAEOCJ-KYJSFNMBSA-N	310.554	5.062	50	50	DKGA	
Cc1ccc(/C=C(/C#N)c2nc(-c3ccccc3)cs2)cc1	16511383	CGSAQOFGTOHSQR-BOPFTXTBSA-N	302.402	5.183	50	50	DKGA	
ClCc1c(Cl)c(Cl)c(Cl)c(CCl)c1Cl	2004376	YDNRGDROSRCQRU-UHFFFAOYSA-N	312.838	5.778	50	50	DKGA	in-vitro
Cc1ccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)c(C)c1	6271772	KKYWOAQVUBSKHC-UHFFFAOYSA-N	309.796	5.206	50	50	DKGA	
CC(C)(C)[Si](C)(C)Oc1ccc(Br)c(Cl)c1	261493619	GAVGYRAGBGVASR-UHFFFAOYSA-N	321.718	5.487	50	50	DKGA	
Clc1ccc([C@@H](Cl)[C@H](Cl)c2ccc(Cl)cc2)cc1	3075492	OUHUPMPOUGTPGF-ZIAGYGMSSA-N	320.046	6.253	50	50	DKGA	
CCCCCCC[C@H]1[C@@H]2C[C@H](OO2)[C@@H]1/C=C/[C@H](O)CCCCC	100014011	IBXXNTHOZDDFKT-LMTBPZMBSA-N	324.505	5.179	50	50	DKGA	in-vitro
Cc1ccc(SSc2ccc(C)c(Cl)c2)cc1Cl	1646857	GPXATXPADIJRGI-UHFFFAOYSA-N	315.290	6.410	50	50	DKGA	
O=C(C[C@H](Cl)c1ccc(Cl)cc1)c1ccc(Cl)cc1	6472518	STJFGBJMQOQSSM-AWEZNQCLSA-N	313.611	5.546	50	50	DKGA	
CCCCCCCCCCCCCCCCOC(=O)Cl	78170200	HOQUWXSARQBQCW-UHFFFAOYSA-N	304.902	6.843	50	50	DKGA	
CCCCCCCCCCCCCC[C@@H](C)CBr	100024712	VHNPILDWLZOLCU-QGZVFWFLSA-N	319.371	7.109	50	50	DKGA	
Cc1ccc(/C=C(\C#N)c2nc(-c3ccccc3)cs2)s1	13027808	MKRNRNCFGPLQPR-NTEUORMPSA-N	308.431	5.244	50	50	DKGA	
FS(F)(F)(F)(F)c1ccc(OCc2ccccc2)cc1	100641953	LWURBRFWJLITKB-UHFFFAOYSA-N	310.287	5.923	50	50	DKGA	
Cc1ccc(-n2cccc2/C=C(/C#N)c2ccc(Cl)cc2)cc1	4998699	KKYHVWGUOAYYOG-LGMDPLHJSA-N	318.807	5.503	50	50	DKGA	
C[C@H](OC(=O)CCl)c1ccc2ccc3cccc4ccc1c2c34	5671927	NGZORYLNSWSKPG-LBPRGKRZSA-N	322.791	5.427	50	50	DKGA	
CCCCCCCCCCCCCCCCCCCCCl	85887677	AFGNVSCTEXUEJE-UHFFFAOYSA-N	317.001	8.267	50	50	DKGA	in-vitro
Cc1cc(/C=C(\C#N)c2ccccc2F)c(C)n1-c1ccccc1	615212	IQGGTJJNERESIN-QGOAFFKASA-N	316.379	5.297	50	50	DKGA	
CC[C@@H](C)c1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)cc1	6117320	LUWWYLUUTJXUHL-CYBMUJFWSA-N	323.823	5.794	50	50	DKGA	
C[C@]12CC[C@@H](Cl)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12	254812509	JBTQLUUOBPYIPP-IWOANEAGSA-N	308.893	5.206	50	50	DKGA	
CC(C)c1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)cc1	5912979	ATVGEUWNIIPGSJ-UHFFFAOYSA-N	309.796	5.404	50	50	DKGA	
CN(C)c1ccc(/C=C(\C#N)c2c(Cl)cccc2Cl)cc1	401152	JXBOVEHPRDQCCG-JLHYYAGUSA-N	317.219	5.124	50	50	DKGA	
ClCCC[C@@H]1c2ccccc2Sc2ccc(Cl)cc21	44123930	WSULDODTFIEIJP-GFCCVEGCSA-N	309.261	5.956	50	50	DKGA	
CCCCCCCCCC[Si](OCC)(OCC)OCC	169746946	BAAAEEDPKUHLID-UHFFFAOYSA-N	304.547	5.176	50	50	DKGA	
Cc1ccc2nc(/C(C#N)=C/c3ccc(C(C)C)cc3)[nH]c2c1	4955872	RPZDCPNFTHKQCG-GZTJUZNOSA-N	301.393	5.059	50	50	DKGA	
Cc1cc(N2CCCCC2)ccc1/C=C(/C#N)c1ccc(F)cc1	12364119	PARZCFTYESIEIO-RGEXLXHISA-N	320.411	5.189	50	50	DKGA	
CCc1ccc2nc(-c3ccccc3C)cc(C(=O)Cl)c2c1	40457196	XSFMOLLOQPYLEY-UHFFFAOYSA-N	309.796	5.152	50	50	DKGA	
Cc1cc(C)c2nc(-c3ccccc3C)cc(C(=O)Cl)c2c1	6319161	BYRLKOACDPEVRP-UHFFFAOYSA-N	309.796	5.206	50	50	DKGA	
FS(F)(F)(F)(F)c1cc(Br)c2ocnc2c1	97950264	VRCWUFJGQVTHLO-UHFFFAOYSA-N	324.068	5.248	50	50	DKGA	in-vitro
CCCCCCCCCCCCCCCCCC(=O)Cl	86050959	WTBAHSZERDXKKZ-UHFFFAOYSA-N	302.930	7.013	50	50	DKGA	
CN(C)c1ccc(/C=C(\C#N)c2ccc(Cl)c(Cl)c2)cc1	401148	GIZINMJFDXUQRI-NTEUORMPSA-N	317.219	5.124	50	50	DKGA	
N#CC(C(=O)Nc1ccc(Cl)cc1Cl)=C1CCCCCC1	6234888	YPMSUHQDNJCCPA-UHFFFAOYSA-N	323.223	5.106	50	50	DKGA	
N#C/C(=C\c1ccccc1)c1nc(-c2ccc(F)cc2)cs1	5680406	ORMOJXXBCIJENZ-XNTDXEJSSA-N	306.365	5.013	50	50	DKGA	
N#C/C(=C/c1cccn1-c1ccccc1F)c1ccc(Cl)cc1	4998834	WSXUSFGHZLYRCY-QINSGFPZSA-N	322.770	5.334	50	50	DKGA	
Cc1ccc2nc(-c3ccc(Cl)s3)cc(C(=O)Cl)c2c1	6279238	SMBWXAHJFXRFAP-UHFFFAOYSA-N	322.216	5.304	50	50	DKGA	
NC(=O)NN=N[C@H]1CCCCCCC=CCCCCCCC1	252637405	XSRDJXVEKQUBST-INIZCTEOSA-N	308.470	5.032	50	50	DKGA	
O=C([C@H](Cl)c1ccccc1)N(c1ccccc1)c1ccccc1	35287502	BIEVSHYOKVZZRR-LJQANCHMSA-N	321.807	5.331	50	50	DKGA	
CC(C)(C)[Si](C)(C)Oc1ccc(Br)c(F)c1F	261494201	RUGJSZIYNJMQGI-UHFFFAOYSA-N	323.253	5.111	50	50	DKGA	
CC1(C)C[C@@](C)(c2ccccc2)c2cc(SC#N)ccc2N1	55078	UBOOYSXWEHFCCJ-IBGZPJMESA-N	308.450	5.160	50	50	DKGA	
CCCc1ccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)cc1	6046157	RNQOZQOCGZXKBC-UHFFFAOYSA-N	323.823	5.542	50	50	DKGA	
CCCCCCCCCCCCCCCCBr	6845578	HNTGIJLWHDPAFN-UHFFFAOYSA-N	305.344	6.863	50	50	DKGA	
N#C/C(=C\c1cccc(Cl)c1F)c1ccc(Cl)cc1F	113658628	DISXSBPTEJLPGY-UXBLZVDNSA-N	310.130	5.336	50	50	DKGA	in-vitro
Cc1cccc2c(C(=O)Cl)cc(-c3ccc(Cl)s3)nc12	6318410	WMFFUTKKBVPZSI-UHFFFAOYSA-N	322.216	5.304	50	50	DKGA	
CC(C)Cc1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)cc1	5908607	SDJCIWGCBRRFHY-UHFFFAOYSA-N	323.823	5.479	50	50	DKGA	
Cc1ccc(-c2csc(/C(C#N)=C\c3ccc(C)o3)n2)c(C)c1	32455576	RGUWQWZBJSSALS-DHDCSXOGSA-N	320.417	5.393	50	50	DKGA	
N#C/C(=C/C=C/c1ccccc1)c1nc(-c2cccs2)cs1	16514209	DCVBYNGSRAECDE-ZYENNSECSA-N	320.442	5.492	50	50	DKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)c(C)c1	6271765	MLFLVFBLSDLLGQ-UHFFFAOYSA-N	323.823	5.514	50	50	DKGA	
CCCCCC[C@H]1CC[C@H](c2ccc(N=C=S)cc2)CC1	245224229	STLICVZWECVJDT-QAQDUYKDSA-N	301.499	6.665	50	50	DKGA	
N#C/C(=C\c1cccn1-c1ccc(Cl)cc1)c1ccccc1	4608611	CIQJNCYGAAAPMY-DTQAZKPQSA-N	304.780	5.195	50	50	DKGA	
N#C/C(=C\C=C\c1ccco1)c1nc(-c2ccccc2)cs1	2859306	ZDMBFARHZHYVFJ-NRCQFBCTSA-N	304.374	5.023	50	50	DKGA	
C[C@@H]1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1	59469288	NALFRYPTRXKZPN-CYBMUJFWSA-N	302.455	5.022	50	50	DKGA	
CC(C)(C)[Si](C)(C)OCCc1ccccc1Br	169807569	PHFIKLUHTYXQSP-UHFFFAOYSA-N	315.327	5.013	50	50	DKGA	in-vitro
Cc1ccc(C)c(-c2cc(C(=O)Cl)c3cccc(C)c3n2)c1	6272427	FWXHISRGCRFOHD-UHFFFAOYSA-N	309.796	5.206	50	50	DKGA	
C=CCCCCCCCCCCCCCCBr	139997113	CEFLQZWMCZPLRR-UHFFFAOYSA-N	303.328	6.639	50	50	DKGA	
ClSC(c1ccccc1)(c1ccccc1)c1ccccc1	6827755	ZTQHJLXIUQQVST-UHFFFAOYSA-N	310.849	5.866	50	50	DKGA	in-vitro
FS(F)(F)(F)(F)c1ccc2[nH]c(-c3ccccc3)nc2c1	103862250	CSRDYOJLMUULLL-UHFFFAOYSA-N	320.286	5.887	50	50	DKGA	
Cc1ccccc1-c1cc(C(=O)Cl)c2cc(Cl)ccc2n1	6319168	WXPOXEMXACXSSH-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
N#C/C(=C\c1ccc(Cl)cc1)c1nc(-c2ccccc2)cs1	3997584	DGYIXQYTFLVTQV-XNTDXEJSSA-N	322.820	5.528	50	50	DKGA	
CCc1cccc2c(C(=O)Cl)cc(-c3ccccc3C)nc12	40457198	RHSTZVCUAIAACQ-UHFFFAOYSA-N	309.796	5.152	50	50	DKGA	
CCC[C@H](C)N(CCCl)C(c1ccccc1)c1ccccc1	96026347	NJEYMJUKBDZHOI-KRWDZBQOSA-N	315.888	5.505	50	50	DKGA	
CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1P(c1ccccc1)c1ccccc1	2381428	BEYDOEXXFGNVRZ-COPCDDAFSA-N	324.448	5.580	50	50	DKGA	
N#C/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1	34045854	BFDPBLWCXIOOLM-HWKANZROSA-N	314.363	5.455	50	50	DKGA	in-vitro
OCCCCCCCCCCCCCCCCBr	4202299	GOSQZSJMSMTIFI-UHFFFAOYSA-N	321.343	5.835	50	50	DKGA	
CC[C@@H](c1ccccc1)[C@](C#N)(CCCCl)c1ccccc1	3086255	XPUJSJODYNDCNB-PMACEKPBSA-N	311.856	5.661	50	50	DKGA	
CCCCOP(=O)(OCCCC)/C(C#N)=C(\O)C(C)(C)C	103127363	ZFVFHMUZCRUVMY-YPKPFQOOSA-N	317.366	5.152	50	50	DKGA	
C[C@@H]1CC[C@@H]2[C@@H]3CC[C@@H]4CC(=O)[C@H](Cl)C[C@]4(C)[C@H]3CC[C@]12C	257346441	GGTLRTUUXWHKGB-NCKURQFSSA-N	322.920	5.452	50	50	DKGA	
N#C/C(=C\c1cccs1)Sc1nc2ccccc2s1	3017800	QEHZDZTUKOFRJE-DHZHZOJOSA-N	300.433	5.015	50	50	DKGA	
Oc1ccc(/N=N/c2ccc(S(F)(F)(F)(F)F)cc2)cc1	258830633	HTBJSNAYKWIZSM-VHEBQXMUSA-N	324.274	6.465	50	50	DKGA	
Cc1cc(/C=C(\C#N)c2cccc(Cl)c2)ccc1N1CCCC1	459737	LJYDFRMDTVXWCP-LDADJPATSA-N	322.839	5.313	50	50	DKGA	
S=C(SSC(=S)c1ccccc1)c1ccccc1	47218764	LWGLGSPYKZTZBM-UHFFFAOYSA-N	306.502	5.119	50	50	DKGA	
N#C/C(=C\c1cccc2ccccc12)c1ccc(-n2cccc2)cc1	1390708	NKXFPNUGHWTIKP-LTGZKZEYSA-N	320.395	5.695	50	50	DKGA	
O=C(Cl)CC(c1ccccc1)(c1ccccc1)c1ccccc1	142934153	BLPLXBBDSPRTDX-UHFFFAOYSA-N	320.819	5.177	50	50	DKGA	
FS(F)(F)(F)(F)c1ccc2oc(-c3ccccc3)nc2c1	103862256	JUFKZXWJWYOHPG-UHFFFAOYSA-N	321.270	6.152	50	50	DKGA	
c1ccc2cc(SSc3ccc4ccccc4c3)ccc2c1	1632640	SUPMWVVVBKKGEL-UHFFFAOYSA-N	318.466	6.792	50	50	DKGA	
N#C/C(=C/c1ccc(Cl)c(Cl)c1)c1ccc(Cl)cc1	5714506	IUVNTOCGSJLWDZ-GHXNOFRVSA-N	308.595	5.711	50	50	DKGA	
ClCCC[C@H]1c2ccccc2Sc2ccc(Cl)cc21	44123925	WSULDODTFIEIJP-LBPRGKRZSA-N	309.261	5.956	50	50	DKGA	
Cc1ccc(/C(C#N)=C/c2c3ccccc3cc3ccccc23)cc1	2549180	HUPIONNCOOKGGO-RCCKNPSSSA-N	319.407	6.366	50	50	DKGA	
O=C([C@@H](Cl)c1ccccc1)N(c1ccccc1)c1ccccc1	35287501	BIEVSHYOKVZZRR-IBGZPJMESA-N	321.807	5.331	50	50	DKGA	
C[C@]12CC[C@H](Cl)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)C(=O)CC[C@H]12	254812508	JBTQLUUOBPYIPP-HBXFBLLUSA-N	308.893	5.206	50	50	DKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](Cl)CC[C@]43C)[C@H]1CCC2=O	257345795	JBTQLUUOBPYIPP-FONIOUKFSA-N	308.893	5.206	50	50	DKGA	
CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO	8219593	JDSRHVWSAMTSSN-IRQZEAMPSA-N	312.450	5.353	50	50	DKGA	endogenous,in-man
Cc1ccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)cc1	6277523	JQNFHBQUZOMYTQ-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
Fc1ccc(C(=CCCBr)c2ccc(F)cc2)cc1	59156368	DTHADBBATBQWSB-UHFFFAOYSA-N	323.180	5.182	50	50	DKGA	
CC(=O)c1ccc(/C(C#N)=C/c2ccc(Cl)cc2Cl)s1	3049572	ABGPPTGYSGRNHY-IZZDOVSWSA-N	322.216	5.322	50	50	DKGA	
CCCC[C@H](CC)CC[C@H](CC(C)C)OC[C@H](O)CCl	4582847	ZPYFPFXQTKLETQ-GVDBMIGSSA-N	306.918	5.014	50	50	DKGA	
Cc1ccc(-c2csc(/C(C#N)=C/c3sccc3C)n2)cc1	5059226	BLMOUFXDEQRTRY-OQLLNIDSSA-N	322.458	5.553	50	50	DKGA	
CCCCCC[C@@H](C)P(=O)(c1ccccc1)c1ccccc1	3132717	LLUZZGUWWJVZKG-GOSISDBHSA-N	314.409	5.359	50	50	DKGA	
CCCC[C@H](CC)CC[C@@H](CC(C)C)OC[C@@H](O)CCl	25626287	ZPYFPFXQTKLETQ-ULQDDVLXSA-N	306.918	5.014	50	50	DKGA	
Cc1c(-c2ccc(Cl)cc2)nc2ccccc2c1C(=O)Cl	6254303	OFSZQPMIOWCWIF-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
C=C(C[C@H](O)C1CCCCC1)[C@@H](C)O[Si](C)(C)C(C)(C)C	169834665	LPEYIDBDPLLWIP-WBVHZDCISA-N	312.570	5.284	50	50	DKGA	
CCc1ccc2nc(-c3cccc(C)c3)cc(C(=O)Cl)c2c1	40457192	ONFIPGQDVZTMPN-UHFFFAOYSA-N	309.796	5.152	50	50	DKGA	
N#C/C(=C\c1ccco1)c1nc(-c2ccc(Cl)cc2)cs1	3995665	FHPLOVKQZLNMIO-XYOKQWHBSA-N	312.781	5.121	50	50	DKGA	
CCc1ccc(/C=C(/C#N)c2nc(-c3cccs3)cs2)cc1	4309301	QHBZCGPDORIRBX-GDNBJRDFSA-N	322.458	5.498	50	50	DKGA	
Cc1c(C)c(CCl)c2c(CCl)c(C)c(C)c(C)c2c1C	3122088	ICRIPIKEIFAISJ-UHFFFAOYSA-N	309.280	6.168	50	50	DKGA	
CCCC[C@@](C)(CC)P(=O)(c1ccccc1)c1ccccc1	102978699	STGMNMPAKIKNRE-HXUWFJFHSA-N	314.409	5.359	50	50	DKGA	
S=C=Nc1ccc(Sc2ccc(Br)cc2)cc1	2532454	UQPCLJONXUUKSH-UHFFFAOYSA-N	322.252	5.335	50	50	DKGA	
C=C(C[C@@H](O)C1CCCCC1)[C@@H](C)O[Si](C)(C)C(C)(C)C	169834669	LPEYIDBDPLLWIP-NVXWUHKLSA-N	312.570	5.284	50	50	DKGA	
FC(F)(F)c1cc(-c2ccc3ccccc3c2)nc(CCl)n1	40449728	SFNDPTYUMYVWNK-UHFFFAOYSA-N	322.717	5.054	50	50	DKGA	
CCc1ccc2nc(-c3ccc(C)cc3C)cc(C(=O)Cl)c2c1	40457182	JTINFIHHXSUEKY-UHFFFAOYSA-N	323.823	5.460	50	50	DKGA	
N#C/C(=C\c1ccc(-c2cccc(Cl)c2)o1)c1ccccc1	54034	ZAJGDONIAFOOPW-FOWTUZBSSA-N	305.764	5.664	50	50	DKGA	
CC(C)(C)[Si](C)(C)Oc1cc(F)c(Br)c(F)c1	261493383	AACBWJQSKVGMNV-UHFFFAOYSA-N	323.253	5.111	50	50	DKGA	
CCCCCCC[C@@H]1[C@@H]2C[C@@H](OO2)[C@@H]1/C=C/[C@H](O)CCCCC	64857999	IBXXNTHOZDDFKT-BRRABWCCSA-N	324.505	5.179	50	50	DKGA	in-vitro
CC(C)(C)c1ccc(C(=O)C[C@@H](Cl)c2ccccc2)cc1	3107156	WFVCEKKUAACZEV-QGZVFWFLSA-N	300.829	5.537	50	50	DKGA	
Cc1ccc(-c2csc(/C(C#N)=C\c3ccc(C)s3)n2)cc1	4894021	VIOSUERKJVRIRA-DHDCSXOGSA-N	322.458	5.553	50	50	DKGA	
CCCCc1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)cc1	6043190	AKTZIVVREYMEHK-UHFFFAOYSA-N	323.823	5.623	50	50	DKGA	
C=C(C[C@@H](O)C1CCCCC1)[C@H](C)O[Si](C)(C)C(C)(C)C	169834666	LPEYIDBDPLLWIP-DOTOQJQBSA-N	312.570	5.284	50	50	DKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccc(C)cc1	102301718	LXDYYMMGZMHTHS-HEHNFIMWSA-N	316.489	5.366	50	50	DKGA	
C=C[C@@H]1[C@H](C(C)C)C(=O)C[C@]1(C)CO[Si](C)(C)C(C)(C)C	169830053	HFYGITYBXAEOCJ-UWWQBHOKSA-N	310.554	5.062	50	50	DKGA	
Cc1cccc(-c2cc(C(=O)Cl)c3cc(Cl)ccc3n2)c1	6317469	URCULIGTVBHLLA-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
CCCCCCCCCCCCCC[C@H](C)CBr	100024715	VHNPILDWLZOLCU-KRWDZBQOSA-N	319.371	7.109	50	50	DKGA	
O=C(CCCl)N1c2ccccc2Sc2ccc(Cl)cc21	2025768	NXCPSOJXOWCPQZ-UHFFFAOYSA-N	324.232	5.098	50	50	DKGA	
Cc1ccc(N/C=C(\C#N)c2nc3cc(Cl)ccc3o2)c(C)c1	2025814	NEGRTPIPCQPBGJ-JLHYYAGUSA-N	323.783	5.075	50	50	DKGA	
N#C/C(=C\c1ccccc1F)c1nc(-c2cccs2)cs1	4020938	CILXTBCXPUBHFW-XYOKQWHBSA-N	312.394	5.075	50	50	DKGA	
ClC(c1ccc2ccccc2c1)c1ccc2ccccc2c1	71787056	LZMSHVPYMIHSOE-UHFFFAOYSA-N	302.804	6.321	50	50	DKGA	
CCCCC/C=C\C/C=C\C/C=C/C/C=C\CCCC(=O)Cl	215876234	NTBLHFFUSJRJQO-AVHBIOJASA-N	322.920	6.898	50	50	DKGA	
CC1(C)C=C(Br)[C@H](O[Si](C)(C)C(C)(C)C)C1	169835369	YSHXRTQKXFMIKF-LLVKDONJSA-N	305.332	5.086	50	50	DKGA	
CSc1nc2ccccc2cc1/C=C(\C#N)c1ccccc1	1394766	MMPOGQAJSXLRNV-SFQUDFHCSA-N	302.402	5.021	50	50	DKGA	
CSc1nc2ccccc2cc1/C=C(\C#N)c1cccc(C)c1	1394764	NVXIBTGVCYADNS-LDADJPATSA-N	316.429	5.329	50	50	DKGA	
COC1=C(C)[C@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1CC2(C)C	257356798	KIUJQTDBNFKOCQ-RBSFLKMASA-N	310.554	5.363	50	50	DKGA	
CC[C@@H](COC)Nc1cccc(S(F)(F)(F)(F)F)c1	184035293	RLKOUZFPSUWEGS-VIFPVBQESA-N	305.312	5.181	50	50	DKGA	
C=C(CBr)CCCCCCC(=O)c1ccccc1	43214664	ALJREODLMDNGEI-UHFFFAOYSA-N	309.247	5.161	50	50	DKGA	
FP1(F)=NP(F)(F)=NP(F)(Oc2ccccc2)=N1	139381056	XNZZEQCBAGUFMT-UHFFFAOYSA-N	323.038	6.765	50	50	DKGA	in-vitro
N#C/C(=C/C=C/c1ccccc1)c1ccccc1Br	401064	ARDWEQTVXGHVDP-ZLRVCTSNSA-N	310.194	5.069	50	50	DKGA	
N#C/C(=C/c1ccc(F)cc1)c1nc(-c2ccc(F)cc2)cs1	16512421	GKTDHZMJVFVDHX-ZROIWOOFSA-N	324.355	5.152	50	50	DKGA	
N#C/C(=C/c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1	2549066	LRBBASKTSOHURS-YBEGLDIGSA-N	324.210	6.211	50	50	DKGA	
FS(F)(F)(F)(F)c1cccc(OCc2ccccc2)c1	100641956	XWGOMDRKXXUJRW-UHFFFAOYSA-N	310.287	5.923	50	50	DKGA	
Cc1ccc2[nH]c(/C(C#N)=C/c3cccc4ccccc34)nc2c1	6645878	DJZZRWPVKAWFRT-SFQUDFHCSA-N	309.372	5.089	50	50	DKGA	
N#C/C(=C/C=C/c1ccccc1)c1ccc(Cl)c(Cl)c1	401054	RWZIDPSZSGUHHL-GVEAZFNLSA-N	300.188	5.614	50	50	DKGA	
O=[P@](Cl)(Nc1ccccc1)Oc1ccccc1Cl	100366986	QJRUVOYDQLDFOE-SFHVURJKSA-N	302.097	5.178	50	50	DKGA	
CCCCCCC[C@H]1[C@@H]2C[C@@H](OO2)[C@@H]1/C=C/[C@H](O)CCCCC	64857996	IBXXNTHOZDDFKT-LHAOXDLWSA-N	324.505	5.179	50	50	DKGA	in-vitro
CC(C)COc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1	12362992	ANGRSBUXQWISQY-BOPFTXTBSA-N	311.812	5.439	50	50	DKGA	
N#C/C(=C/c1ccc(Sc2ccccc2)o1)c1cccc(F)c1	1056939	CFYZVEOTZOVHSM-QINSGFPZSA-N	321.376	5.634	50	50	DKGA	
CCc1cccc2c(C(=O)Cl)cc(-c3cc(C)ccc3C)nc12	40457200	CGROJQZEGJRERZ-UHFFFAOYSA-N	323.823	5.460	50	50	DKGA	
N#C/C(=C/c1ccc(F)cc1)c1nc(-c2ccccc2)cs1	13739137	ZLXOMUIJEUEXIB-GDNBJRDFSA-N	306.365	5.013	50	50	DKGA	
CCCCCCCCCCCCCCCCCBr	77293249	HHSDZLLPIXMEIU-UHFFFAOYSA-N	319.371	7.253	50	50	DKGA	in-vitro
C=CCC[C@@]12CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]1(C)CC(=O)C2	169837903	ZBDQQQLYMLIOMZ-WDSOQIARSA-N	322.565	5.492	50	50	DKGA	
Cc1nccc(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)c1C#N	169946465	QFNWSLHZBYELDL-UHFFFAOYSA-N	324.500	5.313	50	50	DKGA	
COc1ccc(-c2ccc(/C=C(\C#N)c3ccccc3)o2)cc1	134357	NQTBURVWVPFODE-GHRIWEEISA-N	301.345	5.019	50	50	DKGA	
OCCCCCCCCCCCCCCCBr	3882165	NFKUZUMZRQLYCW-UHFFFAOYSA-N	307.316	5.445	50	50	DKGA	
CCCCCCCCCCCC(=O)N/N=C/c1ccccc1	53296949	BQEQWEYTCPJGOT-LVZFUZTISA-N	302.462	5.058	50	50	DKGA	
CCC[C@@H](C)N(CCCl)C(c1ccccc1)c1ccccc1	96026346	NJEYMJUKBDZHOI-QGZVFWFLSA-N	315.888	5.505	50	50	DKGA	
CCCCCCC[C@@H]1[C@@H]2C[C@H](OO2)[C@@H]1/C=C/[C@H](O)CCCCC	100014014	IBXXNTHOZDDFKT-RQQHHXOCSA-N	324.505	5.179	50	50	DKGA	in-vitro
ClCc1c(Cl)c(Cl)c(CCl)c(Cl)c1Cl	1620986	IYGDLOMSJZQSGY-UHFFFAOYSA-N	312.838	5.778	50	50	DKGA	biogenic,in-vitro
N#C/C(=C\c1c(Cl)cccc1Cl)c1cccc(Cl)c1	2161882	JYBYFQOPMLWDOB-DHZHZOJOSA-N	308.595	5.711	50	50	DKGA	
FC(F)(F)c1ccc(-c2ccc(CBr)cc2)cc1	91251917	KFWJYVSMZTXKKG-UHFFFAOYSA-N	315.132	5.267	50	50	DKGA	
C[C@@H](Br)CC1(C)c2ccccc2-c2ccccc21	3124397	XFZGWXCZCHXQEA-GFCCVEGCSA-N	301.227	5.147	50	50	DKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](Cl)CC[C@@]43C)[C@H]1CCC2=O	4029196	JBTQLUUOBPYIPP-AHWGMODPSA-N	308.893	5.206	50	50	DKGA	biogenic
Cc1cccc(C)c1N(C(=O)[C@@H](Cl)c1ccccc1)C(C)C	2167173	CIVOULYQPNQMTG-KRWDZBQOSA-N	315.844	5.025	50	50	DKGA	
N#C/C(=C/c1cccc2ccccc12)c1c(Cl)cccc1Cl	2549062	FVICRCFITKRCPL-PTNGSMBKSA-N	324.210	6.211	50	50	DKGA	
Cc1ccc(Sc2ccc(/C=C(\C#N)c3ccccc3)o2)cc1	2971969	PPKVWEJZRCCCGE-GHRIWEEISA-N	317.413	5.803	50	50	DKGA	
CCCCCC(=O)NN=Cc1c2ccccc2cc2ccccc12	254439121	MIXAWXMBJGUUAV-UHFFFAOYSA-N	318.420	5.023	50	50	DKGA	
O=C(C[C@@H](Cl)c1ccc(Cl)cc1)c1ccc(Cl)cc1	6472482	STJFGBJMQOQSSM-CQSZACIVSA-N	313.611	5.546	50	50	DKGA	
Cl[C@H](c1ccccc1)c1ccc(OCc2ccccc2)cc1	2534110	AVDDOKRHECYSGT-HXUWFJFHSA-N	308.808	5.594	50	50	DKGA	
FS(F)(F)(F)(F)c1ccc2cc(-c3ccccc3)[nH]c2c1	103862268	CAKSUYJFEZCRKY-UHFFFAOYSA-N	319.298	6.492	50	50	DKGA	
CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1	14980168	YNGNVZFHHJEZKD-UHFFFAOYSA-N	321.417	5.421	50	50	DKGA	in-vitro
Cc1ccc(-c2csc(/C(C#N)=C\c3ccc(C)o3)n2)cc1	4991856	WXOXTPZZCFTXRH-DHDCSXOGSA-N	306.390	5.084	50	50	DKGA	
N#C/C(=C\c1ccc(F)cc1)c1nc(-c2ccccc2)cs1	3995650	ZLXOMUIJEUEXIB-XNTDXEJSSA-N	306.365	5.013	50	50	DKGA	
Cc1ccc(C)c(-c2cc(C(=O)Cl)c3ccc(C)c(C)c3n2)c1	40457206	UOAUVRJICSUZBU-UHFFFAOYSA-N	323.823	5.514	50	50	DKGA	
CCCCC[C@@H](/C=C/C=C\C/C=C\CCCCC(=O)O)OO	64858276	LYFGXCQTRBQQMX-KYLWABQHSA-N	310.434	5.129	50	50	DKGA	in-vitro
FS(F)(F)(F)(F)c1ccc2c(-c3ccccc3)onc2c1	103863932	SQBSQMDOLNSHEC-UHFFFAOYSA-N	321.270	6.152	50	50	DKGA	
CCOc1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1Cl	15768830	OLPNJSDYVVWZMC-ZROIWOOFSA-N	318.203	5.456	50	50	DKGA	
C=C[C@@H]1[C@H](C(C)C)C(=O)C[C@@]1(C)CO[Si](C)(C)C(C)(C)C	216476416	HFYGITYBXAEOCJ-HFTRVMKXSA-N	310.554	5.062	50	50	DKGA	
Cc1ccccc1-c1cc(C(=O)Cl)c2cccc(Cl)c2n1	6319182	CVSWKJIUGVPIFA-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
Cc1cc(C)c2nc(-c3ccc(C)s3)cc(C(=O)Cl)c2c1	6279098	KZVVIFLXXJJJEM-UHFFFAOYSA-N	315.825	5.268	50	50	DKGA	
Cc1ccc(C)c(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)c1	6279191	DDNIRSVFOFQVHH-UHFFFAOYSA-N	309.796	5.206	50	50	DKGA	
CCCCCCCCCCCCCC(=O)N/N=C/c1ccco1	100036198	FSIGAGVLORBPHU-LVZFUZTISA-N	320.477	5.431	50	50	DKGA	
CCCCCC[C@H](CCI)CCCC	261508444	SNTLCIMNKKJEPU-CYBMUJFWSA-N	310.263	5.588	50	50	DKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3ccc(C)c(C)c3n2)cc1	40457210	ZXBKLVLIIMCQJZ-UHFFFAOYSA-N	309.796	5.206	50	50	DKGA	
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Cl	4533787	NTBLHFFUSJRJQO-DOFZRALJSA-N	322.920	6.898	50	50	DKGA	
COc1ccc(S(F)(F)(F)(F)F)cc1Br	100587459	JPKUQDYQRIVMML-UHFFFAOYSA-N	313.085	5.115	50	50	DKGA	
CCCCCCCCCCCCCI	115999036	XGAMQNYEIPCUIZ-UHFFFAOYSA-N	310.263	5.732	50	50	DKGA	
CC(C)n1c(/C=C/C=O)c(-c2ccc(F)cc2)c2ccccc21	2513950	DVWHSTKQJBIYCK-VMPITWQZSA-N	307.368	5.240	50	50	DKGA	
CC[C@H](COC)Nc1cccc(S(F)(F)(F)(F)F)c1	184035309	RLKOUZFPSUWEGS-SECBINFHSA-N	305.312	5.181	50	50	DKGA	
Clc1ccc([C@H](Cl)[C@H](Cl)c2ccc(Cl)cc2)cc1	101021289	OUHUPMPOUGTPGF-OKILXGFUSA-N	320.046	6.253	50	50	DKGA	
CCCC[C@](C)(CC)P(=O)(c1ccccc1)c1ccccc1	102978701	STGMNMPAKIKNRE-FQEVSTJZSA-N	314.409	5.359	50	50	DKGA	
C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](Cl)CC[C@@]43C)[C@H]1CCC2=O	245239900	NCIFGTLACWBWST-BBNZPBLFSA-N	306.877	5.126	50	50	DKGA	
N#C/C(=C/C=C/c1ccccc1)c1ccc(Br)cc1	401050	FSOZYBPQSSDUMN-QSJINSDNSA-N	310.194	5.069	50	50	DKGA	
CCO[C@@H](C)OCCCCCCCCCCCBr	4794616	ZCJSUBNAWABAJW-OAHLLOKOSA-N	323.315	5.291	50	50	DKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](Cl)CC[C@]43C)[C@@H]1CCC2=O	257345794	JBTQLUUOBPYIPP-BSFKJFSNSA-N	308.893	5.206	50	50	DKGA	
COc1cc(C)c(/C=C(/C#N)c2cccc(F)c2)cc1C(C)C	16425164	WOJCNRYRKOIMKM-MFOYZWKCSA-N	309.384	5.330	50	50	DKGA	
CCCCCCCCCCCCCCCCCCC(=O)Cl	100307730	BASNZTUXPUAQLZ-UHFFFAOYSA-N	316.957	7.403	50	50	DKGA	
C[C@@H](Nc1cccc(S(F)(F)(F)(F)F)c1)c1cccnc1	225602659	PYHQRGDJJMPIDA-SNVBAGLBSA-N	324.318	5.912	50	50	DKGA	
N#C/C(=C\c1c(Cl)cccc1Cl)c1ccc(Cl)cc1	256423	CGPJQCDBUDYOJV-DHZHZOJOSA-N	308.595	5.711	50	50	DKGA	
ClCN(CCl)c1ccc2c(c1)Cc1cc(Cl)ccc1-2	4759503	PZJGCPANOGOPEL-UHFFFAOYSA-N	312.627	5.110	50	50	DKGA	
Clc1ccc([C@@H](c2ccccc2Cl)C(Cl)Cl)cc1	1530726	JWBOIMRXGHLCPP-ZDUSSCGKSA-N	320.046	5.929	50	50	DKGA	biogenic,fda
COc1ccc(/C=C(/C#N)c2ccc(Cl)cc2Cl)cc1	401121	OQTCHMWGGPGEPP-WQLSENKSSA-N	304.176	5.066	50	50	DKGA	
Cc1ccc2nc(-c3ccc(Cl)cc3)cc(C(=O)Cl)c2c1	6279215	RIDOESJNHZVAIQ-UHFFFAOYSA-N	316.187	5.243	50	50	DKGA	
CC(C)(C)c1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)cc1	5904247	BOPIFAQPNKCIPO-UHFFFAOYSA-N	323.823	5.578	50	50	DKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)cc1	6124293	MWBHWIQLHWVEJK-UHFFFAOYSA-N	323.823	5.460	50	50	DKGA	
Cc1ccc(C)c(-c2nc3ccccc3c(C(=O)Cl)c2C)c1	6272410	WPUJHNAUCCOHKM-UHFFFAOYSA-N	309.796	5.206	50	50	DKGA	
N#C/C(=C\c1c2ccccc2cc2ccccc12)c1cccs1	25539388	YXFNMYFWGCOEQB-GHRIWEEISA-N	311.409	6.119	50	50	DKGA	
N#CC(C#N)=Cc1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1	111011	XKMKGLMVMOCSLL-UHFFFAOYSA-N	322.673	5.049	50	50	DKGA	
N#C/C(=C\C=C\c1ccccc1)c1nc(-c2ccccc2)cs1	16513271	LVKBGEWADSASKV-CVUDBVLYSA-N	314.413	5.430	50	50	DKGA	
Cc1ccc(-c2cc(C(=O)Cl)c3cccc(Cl)c3n2)s1	6279108	HHTCIGNEXUTOHM-UHFFFAOYSA-N	322.216	5.304	50	50	DKGA	
N#C/C(=C/c1ccccc1Cl)c1nc(-c2ccccc2)cs1	13600693	RGXIYYLFWLRXAP-GDNBJRDFSA-N	322.820	5.528	50	50	DKGA	
C[C@]12CC[C@@H]3[C@H](CC[C@H]4C[C@H](Cl)CC[C@@]43C)[C@@H]1CCC2=O	253499537	JBTQLUUOBPYIPP-PDGLURSASA-N	308.893	5.206	50	50	DKGA	biogenic
[N-]=[N+]=Nc1ccc(SSc2ccc(N=[N+]=[N-])cc2)cc1	14982172	DWBCXGZVCAKDGO-UHFFFAOYSA-N	300.372	6.370	50	50	DKGA	in-vitro
Cc1ccc(C)c(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)c1	6272412	FUWLQCFZECPVHR-UHFFFAOYSA-N	323.823	5.514	50	50	DKGA	
Cc1cccc(-c2cc(C(=O)Cl)c3cc(C)cc(C)c3n2)c1	6317463	GKMNHJPUYRMHRR-UHFFFAOYSA-N	309.796	5.206	50	50	DKGA	
BrCCCCCCOc1cccc2ccccc12	22780353	RIBYXSPEEBWCDJ-UHFFFAOYSA-N	307.231	5.174	50	50	DKGA	
CCCCCCCCCCCCCCCC[C@H]1CC(=O)OC1=O	100016363	GBBHWGRJHHNAGT-SFHVURJKSA-N	324.505	5.948	50	50	DKGA	in-vitro
CCCCCCCC[C@H](CBr)CCCCCC	100060818	RWEKWRQKAHQYNE-MRXNPFEDSA-N	305.344	6.719	50	50	DKGA	
N#C/C(=C\c1ccc(Sc2ccccc2)o1)c1ccccc1	448654	HOJKRPXFDOQIKC-DTQAZKPQSA-N	303.386	5.495	50	50	DKGA	
Clc1ccc([C@H](Cl)[C@@H](Cl)c2ccc(Cl)cc2)cc1	3075493	OUHUPMPOUGTPGF-KBPBESRZSA-N	320.046	6.253	50	50	DKGA	
C=C[C@H]1[C@H](C(C)C)C(=O)C[C@]1(C)CO[Si](C)(C)C(C)(C)C	169830049	HFYGITYBXAEOCJ-QILLFSRXSA-N	310.554	5.062	50	50	DKGA	
S=C=Nc1cccc(C2(N3CCCCC3)CCCCC2)c1	2516099	FGSGBQAQSPSRJK-UHFFFAOYSA-N	300.471	5.066	50	50	DKGA	in-vitro
CCCc1ccc(-c2cc(C(=O)Cl)c3ccccc3n2)cc1	6046177	YJTKHOSVBWXOEN-UHFFFAOYSA-N	309.796	5.233	50	50	DKGA	
CCCCC/C=C\C=C\[C@@H](CCCCCCCC(=O)O)OO	40164570	JGUNZIWGNMQSBM-WXUVIADPSA-N	312.450	5.353	50	50	DKGA	endogenous,in-man
C=CCn1cc(/C=C(/C#N)c2cccc(F)c2)c2ccccc21	1059171	LOIOTVWWFQYKRO-WJDWOHSUSA-N	302.352	5.031	50	50	DKGA	
N#C/C(=C/c1ccc(Sc2ccccc2)o1)c1ccccc1F	615226	QFOXSZHUXOLDAT-OWBHPGMISA-N	321.376	5.634	50	50	DKGA	
CCc1ccc(-c2cc(C(=O)Cl)c3cc(C)ccc3n2)s1	6125177	SAZUDDBYRGFYIB-UHFFFAOYSA-N	315.825	5.213	50	50	DKGA	
CC(C)c1ccc2c(c1)CC[C@@H]1[C@]2(C)CCC[C@@]1(C)N=C=S	15440447	LKPKIJGOKZTHAA-VAMGGRTRSA-N	313.510	5.676	50	50	DKGA	
C[C@H]1CC(C)(C)CC(OOC(C)(C)C)(OOC(C)(C)C)C1	2575145	NALFRYPTRXKZPN-ZDUSSCGKSA-N	302.455	5.022	50	50	DKGA