smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1cccc([C@H](C)Cl)c1	58481010	DPHXNOVRXVINNX-QMMMGPOBSA-N	154.640	3.295	50	30	AGGC	in-vitro
Br[C@@H]1C=CCC=CCC1	137657818	MSHZKBVGVDPZII-QMMMGPOBSA-N	187.080	3.046	50	30	AGGC	
FC[C@H](Cl)c1cccc(F)c1	238686249	PUNJKPPEXMDIEV-QMMMGPOBSA-N	176.593	3.075	50	30	AGGC	
CCc1cc(CCl)ccc1F	66325726	GHWNTRLFOFVCAT-UHFFFAOYSA-N	172.630	3.127	50	30	AGGC	
ClCc1ccc2c(c1)CCCS2	259249119	IAFNLQZLGKMQFB-UHFFFAOYSA-N	198.718	3.464	50	30	AGGC	
ClCc1sccc1Cl	82707858	NAXGIDPSWRLDDY-UHFFFAOYSA-N	167.060	3.140	50	30	AGGC	in-vitro
CC[C@H](Cl)CCCCCl	104732579	JDNSQFTYGSHBBG-ZETCQYMHSA-N	169.095	3.413	50	30	AGGC	
CC1=CCCC(C)(C)[C@H]1C(=O)Cl	39056820	GSFUDIFPBVZHBI-MRVPVSSYSA-N	186.682	3.134	50	30	AGGC	
CC[C@H](C)CCCBr	2581417	QIXNVYCYRYRCAK-ZETCQYMHSA-N	179.101	3.208	50	30	AGGC	
Cc1ccc([N+](=O)[O-])cc1[C@H](C)Cl	95347519	RHKQORBRZHAWMV-ZETCQYMHSA-N	199.637	3.203	50	30	AGGC	in-vitro
Cc1cc(N=C=O)c(-c2ccccc2)o1	12370403	GDLFJANXKGIZKA-UHFFFAOYSA-N	199.209	3.222	50	30	AGGC	in-vitro
Cc1occ(C(F)(F)F)c1CCl	950757462	HDEGOHRFWDQXCH-UHFFFAOYSA-N	198.571	3.346	50	30	AGGC	
CCCCCCCC(=O)CCl	97972524	ASJANZXGKBBVDY-UHFFFAOYSA-N	176.687	3.155	50	30	AGGC	
Fc1ccc(P(Cl)Cl)cc1	139511737	XMDBKXFFPNRIQD-UHFFFAOYSA-N	196.976	3.241	50	30	AGGC	
C[C@H](CBr)C(C)(C)C	83822337	LCNHHVTUCGOHRJ-ZCFIWIBFSA-N	179.101	3.064	50	30	AGGC	in-vitro
CCCC/C=C(/C=O)CCC	2512377	GADNZGQWPNTMCH-CSKARUKUSA-N	154.253	3.102	50	30	AGGC	
Br[C@H]1C=CCCCCC1	114074029	XOAUXFIKYVGQHT-QMMMGPOBSA-N	189.096	3.270	50	30	AGGC	
CC[C@H](C)C[C@H](C)CBr	78675571	HCXJNTJVVFUDKB-YUMQZZPRSA-N	193.128	3.454	50	30	AGGC	
Cc1ccc(CCl)cc1CCl	1841071	HKCWYAWNOIYUAS-UHFFFAOYSA-N	189.085	3.473	50	30	AGGC	
CC1(C)CC[C@H](CBr)C1	87770918	ATEDJXHLHWSRIQ-ZETCQYMHSA-N	191.112	3.208	50	30	AGGC	
COc1c(C)cc(C)cc1CCl	82529864	QUTIHWIAGSOSAJ-UHFFFAOYSA-N	184.666	3.051	50	30	AGGC	
N#C/C=C/c1ccc(C(F)(F)F)cc1	34619021	KOVQKDRPQUROPC-OWOJBTEDSA-N	197.159	3.242	50	30	AGGC	
C[C@H](Cl)c1ccc2c(c1)CCC2	58141921	KTZKWZIKSHPAES-QMMMGPOBSA-N	180.678	3.475	50	30	AGGC	in-vitro
ClC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2	2265360048	DPCLLPAHJSYBTE-MGPGSJOLSA-N	170.683	3.050	50	30	AGGC	
CC(C)C1CCC(C)(OO)CC1	64633820	SGYLMBSLEMLUSN-UHFFFAOYSA-N	172.268	3.081	50	30	AGGC	in-vitro
C[C@@H](CBr)CC(C)(C)C	82770575	RNRARZZEXIZUIJ-SSDOTTSWSA-N	193.128	3.454	50	30	AGGC	
C[C@H](Cl)c1ccc(Cl)nc1	140062980	UEOCLBUKKVLGJR-YFKPBYRVSA-N	176.046	3.035	50	30	AGGC	
CCC[C@@H](CC)CBr	83822022	ARFFUTYHKZEVGA-SSDOTTSWSA-N	179.101	3.208	50	30	AGGC	
C=CC[C@@](C)(CC)CBr	306152507	AEPYCWIJOMGNBW-MRVPVSSYSA-N	191.112	3.374	50	30	AGGC	
Fc1ccc2c(c1)[C@@H](Cl)CCC2	49634882	MVIYKNIXUJMCHJ-JTQLQIEISA-N	184.641	3.442	50	30	AGGC	
Cc1ccc([C@@H](C)Cl)cc1	49701339	WQLQKKZHEUQVBU-MRVPVSSYSA-N	154.640	3.295	50	30	AGGC	
FC(F)c1cccc(CCl)c1	98210138	CVDJZDNOENRSTE-UHFFFAOYSA-N	176.593	3.363	50	30	AGGC	in-vitro
C[C@H](CBr)C1CCCC1	85663752	KTSMVLMPHIFNMS-SSDOTTSWSA-N	191.112	3.208	50	30	AGGC	
Cc1cc(C(=O)Cl)c(C)c(C)c1C	39057040	FXBGRCWQNRQBSG-UHFFFAOYSA-N	196.677	3.299	50	30	AGGC	
CCCC1=CC[C@@H](C(=O)Cl)CC1	39056772	BVZYPFSQNAMBEP-SECBINFHSA-N	186.682	3.278	50	30	AGGC	
Cc1cccc([C@@H](C)Cl)c1	58481009	DPHXNOVRXVINNX-MRVPVSSYSA-N	154.640	3.295	50	30	AGGC	in-vitro
BrCCC1=CCCCC1	136457210	FCJPLQAAWZUXSC-UHFFFAOYSA-N	189.096	3.272	50	30	AGGC	in-vitro
C=C(C)CC[C@@H](C)Br	238402532	QZNJDFBOSGOGQB-SSDOTTSWSA-N	177.085	3.126	50	30	AGGC	
C[C@H](Cl)Sc1ccccc1	37631269	BRHMHYMADKMHJK-SSDOTTSWSA-N	172.680	3.364	50	30	AGGC	
CC(C)(C)c1ccc(CCl)cn1	238122040	IUBLBGCANAKCGM-UHFFFAOYSA-N	183.682	3.118	50	30	AGGC	
C[C@@H](O[Si](C)(C)C)C1CCCC1	195765948	YCOXVWFHCPDDDZ-SECBINFHSA-N	186.371	3.417	50	30	AGGC	
N#CC1=CC[C@H](c2ccccc2)CC1	34579131	MBBFDKOZUQHGQA-ZDUSSCGKSA-N	183.254	3.404	50	30	AGGC	
CC[P@@](=O)(F)OC1CCCC1	100276454	BMYQDWCAODOERJ-NSHDSACASA-N	180.159	3.128	50	30	AGGC	
CCCC1=CC[C@H](C(=O)Cl)CC1	39056771	BVZYPFSQNAMBEP-VIFPVBQESA-N	186.682	3.278	50	30	AGGC	
ClCSC1CCCCC1	2389373	UAWFPBICPLHLCY-UHFFFAOYSA-N	164.701	3.249	50	30	AGGC	
O=C=Nc1cc(Cl)sc1Cl	137758908	IITWOBQKKKVQQQ-UHFFFAOYSA-N	194.042	3.022	50	30	AGGC	
C[C@H]1C[C@@H]1CCCCBr	238506485	CJPKXJHLZQVZLL-YUMQZZPRSA-N	191.112	3.208	50	30	AGGC	
C[C@H](Cl)c1cc(F)ccc1F	54009827	DFFTXOUCFUGLBW-YFKPBYRVSA-N	176.593	3.265	50	30	AGGC	
CC(C)CCCCCCl	56958898	SFGBOBMTMFHZJH-UHFFFAOYSA-N	148.677	3.442	50	30	AGGC	
COCC[C@@H](Cl)c1ccccc1	32191471	MFBQCYBKAPHBRL-SNVBAGLBSA-N	184.666	3.003	50	30	AGGC	
CCCCC(=O)[C@@H](Cl)CCC	5819908	CFVIJVUBUBDCKO-QMMMGPOBSA-N	176.687	3.153	50	30	AGGC	
N#C/C=C1/Cc2cccc3cccc1c23	100135312	YSNRIYUEEVYGNV-XFFZJAGNSA-N	191.233	3.303	50	30	AGGC	
CCCCCC/C=C\C#N	111424415	WOVJAWMZNOWDII-FPLPWBNLSA-N	137.226	3.037	50	30	AGGC	
Cc1cc(C)c(C)c(CCl)c1	104732445	RYUHIRZYKSIIPB-UHFFFAOYSA-N	168.667	3.351	50	30	AGGC	
C/C(=C\CCl)c1ccccc1	100041420	DRTWWVVORUNCJP-VQHVLOKHSA-N	166.651	3.329	50	30	AGGC	
C=CC[Si](C)(C)O[Si](C)(C)C	195773046	LBOSTTCQTWUALG-UHFFFAOYSA-N	188.419	3.229	50	30	AGGC	
CC(C)C[C@H](C)CBr	60054129	SQPLOXIDSDCSKA-ZETCQYMHSA-N	179.101	3.064	50	30	AGGC	in-vitro
Cc1ccc([C@H](C)Cl)cc1	49701341	WQLQKKZHEUQVBU-QMMMGPOBSA-N	154.640	3.295	50	30	AGGC	
C=CCCC(C)(C)CBr	137377446	LCLCJSIYMUMAFJ-UHFFFAOYSA-N	191.112	3.374	50	30	AGGC	
ClC[C@@H]1CCCc2ccccc21	54669338	LICFNHGBZXNUPA-JTQLQIEISA-N	180.678	3.345	50	30	AGGC	
CC(C)CCCCCC(=O)Cl	2545293	GXIQQLXFFZDGHO-UHFFFAOYSA-N	176.687	3.358	50	30	AGGC	
C=CCSS/C=C/C	33838538	KBXOGESWPIVMNJ-GQCTYLIASA-N	146.280	3.087	50	30	AGGC	biogenic,in-vitro
CC(=O)SSCc1ccccc1	3650229	MLZUENUQJKVZKC-UHFFFAOYSA-N	198.312	3.115	50	30	AGGC	
C/C=C/[C@H](Br)CCC	66368014	PZCKKTZCRIZAKZ-MZTFZBDOSA-N	177.085	3.126	50	30	AGGC	
C=C(CCl)c1ccc(F)cc1F	204197153	GCMCDEDXHXWYCN-UHFFFAOYSA-N	188.604	3.217	50	30	AGGC	
Fc1cc(F)c2c(c1)[C@H](Cl)CC2	58621117	WPIODUPHTKMMJB-MRVPVSSYSA-N	188.604	3.191	50	30	AGGC	in-vitro
CC(C)C(C)(C)CBr	83822251	POFXUQKSFQVMLD-UHFFFAOYSA-N	179.101	3.064	50	30	AGGC	in-vitro
ClCc1cc(C2CCCC2)on1	87547849	VCZVIDFMXJNDPM-UHFFFAOYSA-N	185.654	3.071	50	30	AGGC	
CC(C)c1ccccc1C(=O)Cl	39056635	PZMSGKRRTOUKEI-UHFFFAOYSA-N	182.650	3.189	50	30	AGGC	
CC1(C)CC[C@@H](CBr)C1	87770919	ATEDJXHLHWSRIQ-SSDOTTSWSA-N	191.112	3.208	50	30	AGGC	
C[C@H](Cl)c1c(F)cccc1F	54009823	HHKQNNWJZXDJBH-YFKPBYRVSA-N	176.593	3.265	50	30	AGGC	in-vitro
CCSSc1ccoc1C	33949623	ZPINLCXQMSVOQT-UHFFFAOYSA-N	174.290	3.348	50	30	AGGC	
CC[C@@H](SC)SSC	14590129	OGKCJWOOFUPRSV-YFKPBYRVSA-N	168.352	3.097	50	30	AGGC	endogenous,in-man
ClC[C@H]1CCCc2ccccc21	54669336	LICFNHGBZXNUPA-SNVBAGLBSA-N	180.678	3.345	50	30	AGGC	
ClCc1cccc2ccoc12	104687285	JACYXEXAYBGZIF-UHFFFAOYSA-N	166.607	3.172	50	30	AGGC	
ClCc1ccc2occc2c1	104714322	MFGWLHDQWCKHKG-UHFFFAOYSA-N	166.607	3.172	50	30	AGGC	
Cc1cc(C)cc(OC(=O)Cl)c1	2582039	KLLAFPIQULNDBN-UHFFFAOYSA-N	184.622	3.041	50	30	AGGC	
ClCc1csc(Cl)c1	39321238	GMISTRHEAWZEOU-UHFFFAOYSA-N	167.060	3.140	50	30	AGGC	
F[C@H](Br)c1ccccc1	2032475	AVPMRIWGOGRNBF-ZETCQYMHSA-N	189.027	3.050	50	30	AGGC	
C=CC[C@](C)(CC)CBr	306152510	AEPYCWIJOMGNBW-QMMMGPOBSA-N	191.112	3.374	50	30	AGGC	
CC(C)CC(C)(C)CCl	1841287	JZGIEKAGVWKJMH-UHFFFAOYSA-N	148.677	3.298	50	30	AGGC	
ClCc1ncc(C2CCCCC2)o1	83553898	UVJPZWKBZNEAAX-UHFFFAOYSA-N	199.681	3.461	50	30	AGGC	
C[C@@H]1C[C@@H]1CCCCBr	238434563	CJPKXJHLZQVZLL-SFYZADRCSA-N	191.112	3.208	50	30	AGGC	
CCC1(CBr)CCCC1	85051356	RJBUYSIBDMVKBM-UHFFFAOYSA-N	191.112	3.352	50	30	AGGC	
FC1(CBr)CCCCC1	220909958	PXTZBNRAAFANNT-UHFFFAOYSA-N	195.075	3.054	50	30	AGGC	in-vitro
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](Cl)C2	100939222	XXZAOMJCZBZKPV-WEDXCCLWSA-N	172.699	3.440	50	30	AGGC	
O=C(Cl)SSC(=O)Cl	136903100	FIPMEXDXARPDRK-UHFFFAOYSA-N	191.060	3.085	50	30	AGGC	
CC(C)c1ncc(CCl)s1	34525963	QDERNLYZMPXHLG-UHFFFAOYSA-N	175.684	3.005	50	30	AGGC	
C[C@@H]1CC[C@@H](C)/C(=C/C=C/C=O)C1	136919128	GJCPNEBGQGWASY-KSZULAQNSA-N	178.275	3.124	50	30	AGGC	
C[C@H]1CC[C@H](CBr)CC1	307607894	CGJQBQWGDRNEDA-ZKCHVHJHSA-N	191.112	3.208	50	30	AGGC	
CC1=CCCC(C)(C)[C@@H]1C(=O)Cl	39056819	GSFUDIFPBVZHBI-QMMMGPOBSA-N	186.682	3.134	50	30	AGGC	
CC(C)c1cccc(C(=O)Cl)c1	39056592	IIQOURMQVWTWII-UHFFFAOYSA-N	182.650	3.189	50	30	AGGC	in-vitro
Cc1ccc(F)c(CCl)c1F	90496359	WBVSJQJFXIAHHX-UHFFFAOYSA-N	176.593	3.012	50	30	AGGC	in-vitro
C[C@H](Cl)CC[C@@H](C)Cl	95785692	RRFNCPBJVPQIPP-OLQVQODUSA-N	155.068	3.021	50	30	AGGC	
CC(C)C(OC(=O)Cl)C(C)C	138813409	WDBJMZSPVACLDL-UHFFFAOYSA-N	178.659	3.042	50	30	AGGC	
CC(C)C(CBr)C(C)C	87155691	NWVJELFGOVIAOD-UHFFFAOYSA-N	193.128	3.310	50	30	AGGC	
CC(C)(C)C(Cl)(Cl)CCl	238135293	UNUXIFMRASHGOU-UHFFFAOYSA-N	189.513	3.445	50	30	AGGC	
C=CCOOC(C)(C)c1ccccc1	95713325	BKLTYOBGMZOJJS-UHFFFAOYSA-N	192.258	3.056	50	30	AGGC	
ClCc1cscc1Cl	306917587	ZOXGWNUGSGFNPT-UHFFFAOYSA-N	167.060	3.140	50	30	AGGC	
CC[C@H]1CCCC[C@H]1Br	49853034	IJTFEVLFAZOBNS-JGVFFNPUSA-N	191.112	3.350	50	30	AGGC	
C[C@@H](Cl)c1cnc(Cl)s1	138273226	NVDTZWLVFVZRCT-GSVOUGTGSA-N	182.075	3.096	50	30	AGGC	
C[C@H]1CCCC[C@H]1CBr	83822176	NWTCRANYIBNHJZ-YUMQZZPRSA-N	191.112	3.208	50	30	AGGC	in-vitro
CC(C)c1csc(CCl)n1	61803027	TYAQAJHTSFPCCD-UHFFFAOYSA-N	175.684	3.005	50	30	AGGC	
Cc1ccc([N+](=O)[O-])cc1[C@@H](C)Cl	95347518	RHKQORBRZHAWMV-SSDOTTSWSA-N	199.637	3.203	50	30	AGGC	in-vitro
CC/C=C/[C@@H](Br)CC	96328152	OXJIIRURHHBFNN-XPPMVYLVSA-N	177.085	3.126	50	30	AGGC	
BrC1CCC2(CC1)CC2	258107923	YPODKNNCIRLEMB-UHFFFAOYSA-N	189.096	3.104	50	30	AGGC	
COCC[C@H](Cl)c1ccccc1	32191473	MFBQCYBKAPHBRL-JTQLQIEISA-N	184.666	3.003	50	30	AGGC	
CC[C@@H](Cl)CCCCCl	104732582	JDNSQFTYGSHBBG-SSDOTTSWSA-N	169.095	3.413	50	30	AGGC	
C[C@@H](Cl)c1ccc(Cl)nc1	117325680	UEOCLBUKKVLGJR-RXMQYKEDSA-N	176.046	3.035	50	30	AGGC	
N#CC1=C(Cl)c2ccccc2CC1	4389703	ODWMXXPNNWTUNE-UHFFFAOYSA-N	189.645	3.106	50	30	AGGC	
CC(C)(C)c1ncc(CCl)s1	83943395	DOVXRMSPOJNWOJ-UHFFFAOYSA-N	189.711	3.179	50	30	AGGC	
CC(C)O[Si](C)(C)C(C)(C)C	196522838	BQJJSYAFFLGSEY-UHFFFAOYSA-N	174.360	3.417	50	30	AGGC	
Fc1ccc2c(c1)[C@H](Cl)CCC2	49634880	MVIYKNIXUJMCHJ-SNVBAGLBSA-N	184.641	3.442	50	30	AGGC	
C[C@H](Cl)CC(Cl)(Cl)Cl	90767270	VNCIRZZEHCGAQP-VKHMYHEASA-N	195.904	3.374	50	30	AGGC	
Br[C@@H]1C=CCCC=CC1	100114548	XQQKELZZZRWNHG-QMMMGPOBSA-N	187.080	3.046	50	30	AGGC	
C[C@H]1CC(Br)C[C@H](C)C1	82831438	PWECRZWUPVQPSE-RNFRBKRXSA-N	191.112	3.206	50	30	AGGC	
C[C@@H](Cl)c1c(F)cccc1F	54009824	HHKQNNWJZXDJBH-RXMQYKEDSA-N	176.593	3.265	50	30	AGGC	in-vitro
CCCc1cccc(C)c1C(=O)Cl	39057031	MYQBVBNOJORERI-UHFFFAOYSA-N	196.677	3.327	50	30	AGGC	
CCc1ccc(C(=O)Cl)cc1CC	39057069	SNBCETWLOKEFMT-UHFFFAOYSA-N	196.677	3.190	50	30	AGGC	
CCc1cccc(CBr)c1	88189770	HNUZAFPGSNEQDM-UHFFFAOYSA-N	199.091	3.144	50	30	AGGC	in-vitro
C[C@@H](CCCl)OCc1ccccc1	39416681	RFDFBSQVWITGTI-JTQLQIEISA-N	198.693	3.221	50	30	AGGC	in-vitro
FP(F)(F)(F)c1ccccc1	100072003	XIRDWFIDMQZDEU-UHFFFAOYSA-N	184.072	3.403	50	30	AGGC	
COc1ccc(CCl)c(Cl)c1	34362830	VCCMJKRDVTXQQC-UHFFFAOYSA-N	191.057	3.087	50	30	AGGC	in-vitro
CC(C)C1=CCCC[C@@H]1C(=O)Cl	39056799	INPWZFJYMVPIGJ-VIFPVBQESA-N	186.682	3.134	50	30	AGGC	
O=C(Cl)Nc1cccc(Cl)c1	95934418	PTPFCDUAUCDTRW-UHFFFAOYSA-N	190.029	3.111	50	30	AGGC	
C/C=C/[C@@H](Br)CCC	66368011	PZCKKTZCRIZAKZ-OHCKJTPYSA-N	177.085	3.126	50	30	AGGC	
C[C@@H](CBr)C(C)(C)C	83822335	LCNHHVTUCGOHRJ-LURJTMIESA-N	179.101	3.064	50	30	AGGC	in-vitro
CC(C)C(C)(C(=O)Cl)C(C)C	33506929	WMEBPQLEDFWBRX-UHFFFAOYSA-N	176.687	3.070	50	30	AGGC	
CCC[C@H](C)O[Si](C)(C)C	195807885	GRSPKXMQYAOQBM-QMMMGPOBSA-N	160.333	3.027	50	30	AGGC	
CC1(C)CCC[C@H](Br)C1	70683987	LXSNPTXXWZFQQK-ZETCQYMHSA-N	191.112	3.350	50	30	AGGC	
CC1(C)CCC[C@@H](Br)C1	70683992	LXSNPTXXWZFQQK-SSDOTTSWSA-N	191.112	3.350	50	30	AGGC	
CC(C)c1ccc(N=C=O)cc1Cl	5761637	ATVMYSGNLDWVSC-UHFFFAOYSA-N	195.649	3.431	50	30	AGGC	
[C-]#[N+]C1CCCCCCC1	95698229	DVMHIFDFXZJEMD-UHFFFAOYSA-N	137.226	3.019	50	30	AGGC	
ClCc1ccccc1N1CCCC1	20435488	HWLMTTNCCYJFRR-UHFFFAOYSA-N	195.693	3.026	50	30	AGGC	in-vitro
O=C(Cl)CC1CCCCCC1	34329978	CHPJSVKYSRTQQO-UHFFFAOYSA-N	174.671	3.112	50	30	AGGC	
CC[C@H](Cl)C(Cl)(Cl)Cl	59631857	XEEJZFBREUUKLD-VKHMYHEASA-N	195.904	3.374	50	30	AGGC	
CCC/C(C#N)=C\[C@H](C)CC	38636108	FDOXDHROXPVCRZ-YIXGCBLDSA-N	151.253	3.283	50	30	AGGC	
N#CC1(CCCl)CCCCC1	75561781	NFDLLKHDNXWXGP-UHFFFAOYSA-N	171.671	3.089	50	30	AGGC	
C=C(C)CC[C@H](C)Br	238522748	QZNJDFBOSGOGQB-ZETCQYMHSA-N	177.085	3.126	50	30	AGGC	
Fc1ccc(Cl)cc1CCl	57385904	SRVZHRWUBAEOID-UHFFFAOYSA-N	179.021	3.218	50	30	AGGC	
ClCc1csc(-c2ccoc2)n1	60276613	DYRZAJBGUCIJFG-UHFFFAOYSA-N	199.662	3.142	50	30	AGGC	
Fc1ccc2nc(CCl)ccc2c1	95642216	TYLAXVCCIGSMHK-UHFFFAOYSA-N	195.624	3.113	50	30	AGGC	
Fc1cccc2c1CC[C@@H]2Cl	49634980	RMIOCEWOZOFGFT-QMMMGPOBSA-N	170.614	3.052	50	30	AGGC	
Fc1cccc2c1CC[C@H]2Cl	49634982	RMIOCEWOZOFGFT-MRVPVSSYSA-N	170.614	3.052	50	30	AGGC	
CCCc1ccccc1C(=O)Cl	39056622	LYWWXYXEBZWIFY-UHFFFAOYSA-N	182.650	3.018	50	30	AGGC	
CC1(C)/C(=C/C#N)[C@]2(C)CC[C@H]1C2	39111417	NARJQJBBSQYNGG-IPSKPHQWSA-N	175.275	3.283	50	30	AGGC	
Cc1cccc([C@H](C)Br)c1	58481012	ATUPRACSYPXTDF-QMMMGPOBSA-N	199.091	3.451	50	30	AGGC	
Fc1cc(F)c2c(c1)[C@@H](Cl)CC2	58621119	WPIODUPHTKMMJB-QMMMGPOBSA-N	188.604	3.191	50	30	AGGC	in-vitro
CCCSSC(C)C	5837027	YCBVTHJPQCNICU-UHFFFAOYSA-N	150.312	3.186	50	30	AGGC	biogenic,in-vitro
C/C(C=O)=C\c1ccc(C(C)C)cc1	33953218	YCAMGBSPHGCQDC-DHZHZOJOSA-N	188.270	3.412	50	30	AGGC	
Cc1cc(C)c(C)c(C(=O)Cl)c1C	39057109	KSOXFKOIVXMTSB-UHFFFAOYSA-N	196.677	3.299	50	30	AGGC	in-vitro
S=C=Nc1ccc2ncsc2c1	34579925	DZABNZCIFXHLSQ-UHFFFAOYSA-N	192.268	3.031	50	30	AGGC	
ClCc1cnc(-c2ccccc2)o1	34437361	CDMTXVZVZBKYIC-UHFFFAOYSA-N	193.633	3.080	50	30	AGGC	
C[C@@H](CBr)C1CCCC1	85663750	KTSMVLMPHIFNMS-ZETCQYMHSA-N	191.112	3.208	50	30	AGGC	
CC(C)[C@]1(OO)CC[C@@H](C)CC1	100103621	MRHJLSVXRAIRDK-AOOOYVTPSA-N	172.268	3.081	50	30	AGGC	
ClC(Cl)SC(Cl)Cl	100352796	IIACAQOZFSAAAK-UHFFFAOYSA-N	199.917	3.242	50	30	AGGC	
C[C@H]1CC[C@H](C)/C(=C/C=C/C=O)C1	136919083	GJCPNEBGQGWASY-VNIQPUNQSA-N	178.275	3.124	50	30	AGGC	
CC[C@@H](C)C[C@@H](C)CBr	78675563	HCXJNTJVVFUDKB-HTQZYQBOSA-N	193.128	3.454	50	30	AGGC	
CC(C)Oc1ccc(CCl)cc1	20216334	MNWIWTZKCATVSP-UHFFFAOYSA-N	184.666	3.213	50	30	AGGC	
C=C1C[C@@H]2CC[C@@]1(SC#N)C2(C)C	45813761	XFEOZMOVPGFHLQ-ONGXEEELSA-N	193.315	3.336	50	30	AGGC	
C[C@H](CCl)CC(C)(C)C	78749782	FVNDYZUDUXIHMV-ZETCQYMHSA-N	148.677	3.298	50	30	AGGC	
C[C@H]1C[C@H]1CCCCBr	238447872	CJPKXJHLZQVZLL-JGVFFNPUSA-N	191.112	3.208	50	30	AGGC	
CCCc1cccc(C(=O)Cl)c1	34410085	LPAGINTVAKHGHU-UHFFFAOYSA-N	182.650	3.018	50	30	AGGC	
CC(C)(C)c1ccc(CCl)o1	238122118	ZKDMXMYTVCUCJU-UHFFFAOYSA-N	172.655	3.316	50	30	AGGC	in-vitro
Fc1ccc(F)c2c1CC[C@@H]2Cl	58621123	LDJOKJUNZNYOJC-LURJTMIESA-N	188.604	3.191	50	30	AGGC	in-vitro
CC[C@H](C)C[C@@H](C)CBr	78675566	HCXJNTJVVFUDKB-JGVFFNPUSA-N	193.128	3.454	50	30	AGGC	
Cc1csc(Cl)c1C(=O)Cl	39057085	WRNYOCUUNMTXFC-UHFFFAOYSA-N	195.070	3.089	50	30	AGGC	in-vitro
COc1cccc(CCl)c1Cl	95930638	FVHVMCMOQQBSBY-UHFFFAOYSA-N	191.057	3.087	50	30	AGGC	in-vitro
Br[C@H]1C=CCC=CCC1	137657918	MSHZKBVGVDPZII-MRVPVSSYSA-N	187.080	3.046	50	30	AGGC	
CCC[C@@H](C)O[Si](C)(C)C	195807884	GRSPKXMQYAOQBM-MRVPVSSYSA-N	160.333	3.027	50	30	AGGC	
C=C(C=O)[C@@H](C)C1CCC(C)CC1	38634397	YIAJIVSUDZUUOG-CKBZRRDASA-N	180.291	3.204	50	30	AGGC	
ClCc1cc2ncccc2s1	118230091	YVECTFRPHLELMG-UHFFFAOYSA-N	183.663	3.035	50	30	AGGC	
Cc1cccc(C)c1OCCCCl	22214223	XOIDAVGIYOAHGU-UHFFFAOYSA-N	198.693	3.311	50	30	AGGC	
CCCSSc1ccccn1	13209030	GGBIMBICBVPVDL-UHFFFAOYSA-N	185.317	3.232	50	30	AGGC	
C=Cc1ccccc1CCl	59591724	KKLSEIIDJBCSRK-UHFFFAOYSA-N	152.624	3.068	50	30	AGGC	
O=C(Cl)Oc1cccc(Cl)c1	39394594	JLOMCWVILURSQX-UHFFFAOYSA-N	191.013	3.078	50	30	AGGC	
CCC/C(C#N)=C\[C@@H](C)CC	38636104	FDOXDHROXPVCRZ-HZAKCSEPSA-N	151.253	3.283	50	30	AGGC	
Cc1cc(Cl)cc(CCl)c1	84887980	SVBLDYADYZCGSU-UHFFFAOYSA-N	175.058	3.387	50	30	AGGC	
Fc1cccc(CCl)c1Cl	83119826	PVTAFZLDYHBRRC-UHFFFAOYSA-N	179.021	3.218	50	30	AGGC	in-vitro
C[C@H](Cl)CC[C@H](C)Cl	2019757	RRFNCPBJVPQIPP-WDSKDSINSA-N	155.068	3.021	50	30	AGGC	
C[C@@H](Cl)c1ccc2c(c1)CCC2	58141929	KTZKWZIKSHPAES-MRVPVSSYSA-N	180.678	3.475	50	30	AGGC	in-vitro
ClCCCC1CCCC1	2504545	SODWOFXPVXKFRM-UHFFFAOYSA-N	146.661	3.196	50	30	AGGC	in-vitro
[N-]=[N+]=Nc1cccc(CCl)c1	216625767	MEKGMXNGHRHHAS-UHFFFAOYSA-N	167.599	3.367	50	30	AGGC	
CC[C@H]1CCCC[C@@H]1Br	49853032	IJTFEVLFAZOBNS-YUMQZZPRSA-N	191.112	3.350	50	30	AGGC	
C[C@@H]1C[C@H]1CCCCBr	238458339	CJPKXJHLZQVZLL-HTQZYQBOSA-N	191.112	3.208	50	30	AGGC	
C[C@@H](CCl)CC(C)(C)C	78749789	FVNDYZUDUXIHMV-SSDOTTSWSA-N	148.677	3.298	50	30	AGGC	
CC[C@H](SC)SSC	14590130	OGKCJWOOFUPRSV-RXMQYKEDSA-N	168.352	3.097	50	30	AGGC	endogenous,in-man
C[C@@H](Cl)CC(Cl)(Cl)Cl	90767276	VNCIRZZEHCGAQP-GSVOUGTGSA-N	195.904	3.374	50	30	AGGC	
CC(C)C1=CCCC[C@H]1C(=O)Cl	39056800	INPWZFJYMVPIGJ-SECBINFHSA-N	186.682	3.134	50	30	AGGC	
ClC1CCCCCCC1	57332949	LDOZEEFSUYHNPM-UHFFFAOYSA-N	146.661	3.338	50	30	AGGC	
Cc1ccc(OC(=O)Cl)cc1C	2582038	WRQLVPIQNOJFQT-UHFFFAOYSA-N	184.622	3.041	50	30	AGGC	
CC[C@@H]1CCCC[C@@H]1Br	49853031	IJTFEVLFAZOBNS-SFYZADRCSA-N	191.112	3.350	50	30	AGGC	
Fc1ccc(/C=C/CCl)cc1	83821952	AVLSENGQODSCBK-OWOJBTEDSA-N	170.614	3.078	50	30	AGGC	in-vitro
Cc1cccc(Cl)c1CCl	98095316	QBFRQIVHIHPAPQ-UHFFFAOYSA-N	175.058	3.387	50	30	AGGC	in-vitro
COc1cc(CCl)ccc1Cl	95930642	WMRRGRXKYOAUQD-UHFFFAOYSA-N	191.057	3.087	50	30	AGGC	in-vitro
CC/C(C=O)=C(/Cl)c1ccccc1	34514730	IPUUGIIFFPLTLL-LUAWRHEFSA-N	194.661	3.245	50	30	AGGC	
Fc1ccc2c(c1)CC[C@@H]2Cl	104457078	CDPFPKAMBXRYEG-VIFPVBQESA-N	170.614	3.052	50	30	AGGC	
Fc1cccc2nc(CCl)ccc12	2265385465	XWXZVYUVXZKCFT-UHFFFAOYSA-N	195.624	3.113	50	30	AGGC	
C[C@H](Cl)c1cnc(Cl)s1	138273140	NVDTZWLVFVZRCT-VKHMYHEASA-N	182.075	3.096	50	30	AGGC	
CC(C)=C(C)CCBr	141323326	KNMDNHIOOCHXMX-UHFFFAOYSA-N	177.085	3.128	50	30	AGGC	in-vitro
Cc1cc(C)c(CCCl)c(C)c1	45331575	BAEVWNUVARIPPA-UHFFFAOYSA-N	182.694	3.393	50	30	AGGC	
CC(C)Oc1ccc(CCCl)cc1	22002437	OQOGMRPPOJTMAT-UHFFFAOYSA-N	198.693	3.255	50	30	AGGC	
CCCCCCCCCC(=O)OO	100060918	CODXQVBTPQLAGA-UHFFFAOYSA-N	188.267	3.143	50	30	AGGC	
C[C@@H](Cl)CC[C@@H](C)Cl	2019756	RRFNCPBJVPQIPP-PHDIDXHHSA-N	155.068	3.021	50	30	AGGC	
COc1cccc(Cl)c1CCl	20435962	SXLDVWUWAOTXEZ-UHFFFAOYSA-N	191.057	3.087	50	30	AGGC	in-vitro
C=C[Si](C)(C)Oc1cccc(C)c1	195791001	KHHKJMKTAPOXKM-UHFFFAOYSA-N	192.334	3.304	50	30	AGGC	
C[C@@H](Cl)Sc1ccccc1	37631271	BRHMHYMADKMHJK-ZETCQYMHSA-N	172.680	3.364	50	30	AGGC	
O=C=Nc1cccc(-c2ccccc2)c1	39039248	NGFRUGGCCFCWIL-UHFFFAOYSA-N	195.221	3.321	50	30	AGGC	
Cc1ccc2cc(CCl)ccc2n1	114079719	HJCKZNGTPNDMJN-UHFFFAOYSA-N	191.661	3.282	50	30	AGGC	
O=C(O)CCCCCCCCCl	2039890	DFJLDESPZKERQH-UHFFFAOYSA-N	192.686	3.041	50	30	AGGC	
BrCCCCCC1CC1	204738571	NBRVHAYNAMRQAS-UHFFFAOYSA-N	191.112	3.352	50	30	AGGC	
ClC(Cl)CCC(Cl)Cl	2010178	IXFRXRYBVZIBDO-UHFFFAOYSA-N	195.904	3.374	50	30	AGGC	
CC(C)(C)C1CC(Br)C1	213460153	LDNGRQQSGXOABJ-UHFFFAOYSA-N	191.112	3.206	50	30	AGGC	
C[C@H](CBr)CC(C)(C)C	82770574	RNRARZZEXIZUIJ-ZETCQYMHSA-N	193.128	3.454	50	30	AGGC	
CCC/C=C\CCBr	111903264	QLHHQXZNXUUIRO-PLNGDYQASA-N	177.085	3.128	50	30	AGGC	
O=C(Cl)C1CC2(CCCCC2)C1	39056783	RMBIEFVLEGANCN-UHFFFAOYSA-N	186.682	3.112	50	30	AGGC	
CCC[C@H](CC)CBr	83822023	ARFFUTYHKZEVGA-ZETCQYMHSA-N	179.101	3.208	50	30	AGGC	
C[C@H](O[Si](C)(C)C)C1CCCC1	195765947	YCOXVWFHCPDDDZ-VIFPVBQESA-N	186.371	3.417	50	30	AGGC	
C[C@H]1CC[C@@H](C)/C(=C/C=C/C=O)C1	136919165	GJCPNEBGQGWASY-BTVZDDSISA-N	178.275	3.124	50	30	AGGC	
ClCc1ccc(C2CC2)cc1	82707853	CYCMQTGQXRAJIR-UHFFFAOYSA-N	166.651	3.303	50	30	AGGC	
CC(C)C[C@@H](C)CBr	60054127	SQPLOXIDSDCSKA-SSDOTTSWSA-N	179.101	3.064	50	30	AGGC	in-vitro
CCCCCCCC/C=C/[C]=O	585138973	WYFLXJGCCWFIPT-UHFFFAOYSA-N	167.272	3.403	50	30	AGGC	
C[C@H]1C[C@@H](C)C[C@H](Br)C1	252161153	PWECRZWUPVQPSE-JIGDXULJSA-N	191.112	3.206	50	30	AGGC	
CC[C@@H](C)C[C@H](C)CBr	2581420	HCXJNTJVVFUDKB-SFYZADRCSA-N	193.128	3.454	50	30	AGGC	
C[C@@H]1CCCC[C@@H]1CBr	83822171	NWTCRANYIBNHJZ-HTQZYQBOSA-N	191.112	3.208	50	30	AGGC	in-vitro
CC(C)(CCBr)C1CC1	334163781	FOKXAOMFVQPXRT-UHFFFAOYSA-N	191.112	3.208	50	30	AGGC	
Cc1cc(Cl)c(C(=O)Cl)s1	39057034	ALGIMOLJDUHYTK-UHFFFAOYSA-N	195.070	3.089	50	30	AGGC	
Cc1ccccc1SCCl	71614553	IXRBSXMUJNFJQV-UHFFFAOYSA-N	172.680	3.283	50	30	AGGC	
FC[C@@H](Cl)c1cccc(F)c1	238685016	PUNJKPPEXMDIEV-MRVPVSSYSA-N	176.593	3.075	50	30	AGGC	
CC[C@@H](Cl)C(Cl)(Cl)Cl	59631861	XEEJZFBREUUKLD-GSVOUGTGSA-N	195.904	3.374	50	30	AGGC	
ClCc1ccn(C2CCCCC2)n1	306780574	IZKQEPILEFXLKW-UHFFFAOYSA-N	198.697	3.127	50	30	AGGC	
Cc1cccc([C@@H](C)Br)c1	58481011	ATUPRACSYPXTDF-MRVPVSSYSA-N	199.091	3.451	50	30	AGGC	
CC1(C)Cc2cc(CCl)ccc2O1	51755476	DVRYIRZASBSPAB-UHFFFAOYSA-N	196.677	3.139	50	30	AGGC	
COc1ccc(C(Cl)Cl)cc1	100109671	UKVWNSDFMYZNKC-UHFFFAOYSA-N	191.057	3.171	50	30	AGGC	
CC(C)COc1cccc(CCl)c1	19987271	SJBHYPBOPITQDL-UHFFFAOYSA-N	198.693	3.460	50	30	AGGC	in-vitro
CCC(=O)c1ccc(CCCl)cc1	34447605	XLBURBZGIRRCHT-UHFFFAOYSA-N	196.677	3.061	50	30	AGGC	
C[C@H](CCCl)OCc1ccccc1	39416682	RFDFBSQVWITGTI-SNVBAGLBSA-N	198.693	3.221	50	30	AGGC	in-vitro
ClCc1cccc(C2CC2)c1	82707866	ISTXLBILFLBCPI-UHFFFAOYSA-N	166.651	3.303	50	30	AGGC	
CC(C)(C)CCCCl	70651676	LEQALULJXWQRKX-UHFFFAOYSA-N	134.650	3.052	50	30	AGGC	in-vitro
Br[C@H]1C=CCCC=CC1	100114545	XQQKELZZZRWNHG-MRVPVSSYSA-N	187.080	3.046	50	30	AGGC	
C/C(C=O)=C(/Cl)c1ccc(C)cc1	44710250	MLERDVFIFKHLCJ-LUAWRHEFSA-N	194.661	3.164	50	30	AGGC	
C=C(C=O)[C@H](C)C1CCC(C)CC1	38634394	YIAJIVSUDZUUOG-ZYXZCXLHSA-N	180.291	3.204	50	30	AGGC	
CC/C=C/[C@H](Br)CC	96328151	OXJIIRURHHBFNN-WEWAHIQMSA-N	177.085	3.126	50	30	AGGC	
F[C@@H](Br)c1ccccc1	1765115	AVPMRIWGOGRNBF-SSDOTTSWSA-N	189.027	3.050	50	30	AGGC	
CCCCC(=O)[C@H](Cl)CCC	5819906	CFVIJVUBUBDCKO-MRVPVSSYSA-N	176.687	3.153	50	30	AGGC	
C[C@@H]1CC(Br)C[C@@H](C)C1	82831437	PWECRZWUPVQPSE-BQBZGAKWSA-N	191.112	3.206	50	30	AGGC	
CCCCC1(C(=O)Cl)CCC1	39056474	UIULZLFFHHPJFD-UHFFFAOYSA-N	174.671	3.112	50	30	AGGC	
COc1ccc(N=C=S)c(Cl)c1	82589051	JARPSKRYFXYQRG-UHFFFAOYSA-N	199.662	3.083	50	30	AGGC	
CCCCCSSC	14649287	VDJXDNLYBDHPHP-UHFFFAOYSA-N	150.312	3.188	50	30	AGGC	endogenous,in-man
O=C=NCCCCC1CCCCC1	118611937	XYUAVMLFKNUBGC-UHFFFAOYSA-N	181.279	3.073	50	30	AGGC	
CC[P@](=O)(F)OC1CCCC1	100276453	BMYQDWCAODOERJ-LLVKDONJSA-N	180.159	3.128	50	30	AGGC	
Cc1ccc(SCl)cc1	100053222	RSGBMGFQNOGIPC-UHFFFAOYSA-N	158.653	3.241	50	30	AGGC	
CC[C@@H]1CCCC[C@H]1Br	49853033	IJTFEVLFAZOBNS-HTQZYQBOSA-N	191.112	3.350	50	30	AGGC	
ClCCc1cccc(Cl)c1	52945181	UFXJPOIJORJPLO-UHFFFAOYSA-N	175.058	3.121	50	30	AGGC	in-vitro
CCCCCCC/C=C/C#N	111408433	ILRJSGCEAPKUQT-CMDGGOBGSA-N	151.253	3.427	50	30	AGGC	
C/C=C/SSCCC	33833395	AAPBYIVJOWCMGH-HWKANZROSA-N	148.296	3.311	50	30	AGGC	biogenic,in-vitro
CCC1=C(C(=O)Cl)CCCC1	39056397	ZLZCZCDYHKEHHG-UHFFFAOYSA-N	172.655	3.032	50	30	AGGC	
Fc1ccc(Cl)c(CCl)c1	104460576	WHIYGQHPMKXCBH-UHFFFAOYSA-N	179.021	3.218	50	30	AGGC	
CC(C)(C)[Si](C)(C)OCCCl	196747248	PEHWWVVZOODHQY-UHFFFAOYSA-N	194.778	3.247	50	30	AGGC	
Fc1cc(Cl)cc(F)c1CCl	307232750	DRNPQCTYIODHHO-UHFFFAOYSA-N	197.011	3.357	50	30	AGGC	
CC1(C)CCC(CCl)CC1	84348721	XQUMSHCVUAVOCS-UHFFFAOYSA-N	160.688	3.442	50	30	AGGC	
Fc1ccc2c(c1)CC[C@H]2Cl	104457081	CDPFPKAMBXRYEG-SECBINFHSA-N	170.614	3.052	50	30	AGGC	
C[C@@H](Cl)c1cc(F)ccc1F	54009828	DFFTXOUCFUGLBW-RXMQYKEDSA-N	176.593	3.265	50	30	AGGC	
N#CC1=CC[C@@H](c2ccccc2)CC1	34579132	MBBFDKOZUQHGQA-CYBMUJFWSA-N	183.254	3.404	50	30	AGGC	
CC1(C)/C(=C\C#N)[C@]2(C)CC[C@H]1C2	100274110	NARJQJBBSQYNGG-WBFRJXCBSA-N	175.275	3.283	50	30	AGGC	
Br[C@@H]1C=CCCCCC1	114074031	XOAUXFIKYVGQHT-MRVPVSSYSA-N	189.096	3.270	50	30	AGGC	
CC1(C)[C@@H]2C[C@@H]1CC=C2CCl	100297118	HJMBBNXCSKYLPS-DTWKUNHWSA-N	170.683	3.218	50	30	AGGC	
CCCCCSCCCl	2579143	PHNOYPOLUCHZIQ-UHFFFAOYSA-N	166.717	3.149	50	30	AGGC	
C[C@@H]1CCCC[C@H]1CBr	83822175	NWTCRANYIBNHJZ-SFYZADRCSA-N	191.112	3.208	50	30	AGGC	in-vitro
Fc1ccc(F)c2c1CC[C@H]2Cl	58621126	LDJOKJUNZNYOJC-ZCFIWIBFSA-N	188.604	3.191	50	30	AGGC	in-vitro
C[C@H]1CCCC[C@@H]1CBr	83822173	NWTCRANYIBNHJZ-JGVFFNPUSA-N	191.112	3.208	50	30	AGGC	in-vitro
C=C[Si](C)(C)CCCCl	196243474	WJBRUWBYARXTCP-UHFFFAOYSA-N	162.736	3.049	50	30	AGGC	
CCCCCC(Cl)Cl	111352992	RQXXCWHCUOJQGR-UHFFFAOYSA-N	155.068	3.370	50	30	AGGC	
OOC1(c2ccccc2)CCCCC1	100108362	QCRRJEABYLEFAE-UHFFFAOYSA-N	192.258	3.336	50	30	AGGC	
COc1ccc(CCl)cc1Cl	20522381	JAXSPAXDDROBLQ-UHFFFAOYSA-N	191.057	3.087	50	30	AGGC	in-vitro
CCCC/C(=C/C#N)CCC	38636427	VXIGNRZQXAHCMN-CSKARUKUSA-N	151.253	3.427	50	30	AGGC