smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N#C/C(=C/C=C/c1ccccc1)c1cccc(C(F)(F)F)c1	138215	GLRIWLGDETYRJY-MMPACVFLSA-N	299.295	5.326	50	50	CKGA	
N#C/C(=C\c1c(Cl)cccc1Cl)c1ccccc1	256409	KJQCNVVCCLWWOT-FMIVXFBMSA-N	274.150	5.058	50	50	CKGA	
CC(C)=CCC/C(C)=C/CC/C(C)=C\CBr	90469974	FOFMBFMTJFSEEY-PVMFERMNSA-N	285.269	5.801	50	50	CKGA	in-vitro
Cc1c(CBr)c2ccccc2c2ccccc12	3075490	QTXIVYWRINRHHN-UHFFFAOYSA-N	285.184	5.196	50	50	CKGA	
C[C@@]12CCC[C@@H]1[C@H]1CC=C3C[C@H](Cl)CC[C@]3(C)[C@@H]1CC2	254500128	UUISLGPMJQQDHN-QMROVXIMSA-N	292.894	5.947	50	50	CKGA	
C[C@]12CCC[C@@H]1[C@H]1CC=C3C[C@H](Cl)CC[C@]3(C)[C@@H]1CC2	254500132	UUISLGPMJQQDHN-UPGMHYFXSA-N	292.894	5.947	50	50	CKGA	
CCCCCCCCCCc1ccc(C(=O)Cl)cc1	2168579	HEWLDHSFOQXCSI-UHFFFAOYSA-N	280.839	5.749	50	50	CKGA	biogenic
N#C/C(=C/c1cccc2ccccc12)c1cccc(Cl)c1	397001	OLAAOVHPFJKSBP-BOPFTXTBSA-N	289.765	5.557	50	50	CKGA	
CC(C)C1=C[C@@](C)(CO[Si](C)(C)C(C)(C)C)CC1	169830068	IOHWJPZYNNMQTB-INIZCTEOSA-N	268.517	5.391	50	50	CKGA	
CCCCCCCCCCCCCCCCCl	60117143	CLWAXFZCVYJLLM-UHFFFAOYSA-N	260.893	6.707	50	50	CKGA	in-vitro
CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(F)c1F	261494423	XFGPIVXKXNASMQ-UHFFFAOYSA-N	278.802	5.002	50	50	CKGA	
N#C/C(=C/c1cccc2ccccc12)c1cccc(F)c1	401133	WQWFHUIWZZRZHE-BOPFTXTBSA-N	273.310	5.043	50	50	CKGA	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1	4228262	NCYCYZXNIZJOKI-OVSJKPMPSA-N	284.443	5.717	50	50	CKGA	endogenous,in-man
FS(F)(F)(F)(F)c1cc(Cl)cc(Cl)c1	1857783776	JMUBKRVZKOGEHU-UHFFFAOYSA-N	273.053	5.651	50	50	CKGA	
CCCCCCCCCCCCI	1699897	GCDPERPXPREHJF-UHFFFAOYSA-N	296.236	5.342	50	50	CKGA	in-vitro
S=C=NCCCCCCCCCCc1cccs1	2576902	QRGUKFSTCYZBKD-UHFFFAOYSA-N	281.490	5.514	50	50	CKGA	in-vitro
FS(F)(F)(F)(F)c1cccc(Br)c1	95676548	QRPMKEUTGAXKSD-UHFFFAOYSA-N	283.059	5.107	50	50	CKGA	in-vitro
FS(F)(F)(F)(F)c1ccc(Br)cc1	95676546	RECCABBXFXGELM-UHFFFAOYSA-N	283.059	5.107	50	50	CKGA	in-vitro
CCCCCCCCC(=O)OC(=O)CCCCCCCC	86047261	PBBAFLCORNAZCD-UHFFFAOYSA-N	298.467	5.557	50	50	CKGA	in-vitro
N#CC(C#N)=Cc1ccc2ccc3cccc4ccc1c2c34	1560300	KQRUQVGUIFJRBU-UHFFFAOYSA-N	278.314	5.015	50	50	CKGA	
CCCCCCCCCCCCCC[C@H]1CC(=O)OC1=O	100017242	BZECBEKZECEQRI-INIZCTEOSA-N	296.451	5.167	50	50	CKGA	
CC(C)C1=C[C@@](C)(O[Si](C)(C)C(C)(C)C)CC1	169829208	UJWNQKPLROZUQR-HNNXBMFYSA-N	254.490	5.143	50	50	CKGA	
CCOP1(F)=NP(F)(F)=NP(F)(F)=N1	139380764	CBTAIOOTRCAMBD-UHFFFAOYSA-N	274.994	5.723	50	50	CKGA	in-vitro
CCCCCCCC[C@@H](Br)C(F)(F)F	100554525	XYSXKYRVEZBHJJ-SECBINFHSA-N	275.152	5.063	50	50	CKGA	
Clc1ccccc1SSc1ccccc1Cl	1664623	IQCDDWQDDMUOCQ-UHFFFAOYSA-N	287.236	5.793	50	50	CKGA	in-vitro
CCCCCCCCCCCCSCCCCl	101020167	FUUVZXVKKSPEQW-UHFFFAOYSA-N	278.933	6.269	50	50	CKGA	
N#C/C(=C\c1ccccc1Cl)c1cccc(Cl)c1	70681	JWKICOXIXPPXNQ-MDWZMJQESA-N	274.150	5.058	50	50	CKGA	
CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1	3870195	NCYCYZXNIZJOKI-IOUUIBBYSA-N	284.443	5.717	50	50	CKGA	endogenous,in-man
Cl[C@@H](c1ccccc1)C(c1ccccc1)c1ccccc1	3137299	CDRVAGOHPPODRU-FQEVSTJZSA-N	292.809	5.799	50	50	CKGA	
CCCCCCCCCCCC[N+](C)(C)CCCCl	100684640	NBHVKELFSSALMG-UHFFFAOYSA-N	290.943	5.613	50	50	CKGA	
CCCCCCCCCCCC[P@](=O)(F)OC(C)C	36294563	SFRALHFBKRAJPW-LJQANCHMSA-N	294.391	6.495	50	50	CKGA	in-vivo
CC(C)(C)[Si](C)(C)OCc1cc2ncc(Cl)cc2o1	169794219	PLUKXQYGIFUFCS-UHFFFAOYSA-N	297.858	5.003	50	50	CKGA	in-vitro
C=C(C)[C@@H]1CCC(C)=C1CO[Si](C)(C)C(C)(C)C	169828848	ODAIUOOXDWYBPB-AWEZNQCLSA-N	266.501	5.311	50	50	CKGA	
Cc1c2ccccc2c(CCl)c2ccc3ccccc3c12	1720196	IKWYHKBBMXJHNN-UHFFFAOYSA-N	290.793	6.193	50	50	CKGA	
CC1(C)CC=C[C@@](C)(CC(=O)O[Si](C)(C)C(C)(C)C)C1	169820089	RNRUKRZZKVTYEK-KRWDZBQOSA-N	296.527	5.307	50	50	CKGA	
Cl[C@@H]1c2ccccc2[C@@H]2c3ccccc3[C@@H]1C[C@H]2Cl	254558167	INAFNRQVSBMULW-VVLHAWIVSA-N	289.205	5.207	50	50	CKGA	
CCCCCCCCCCCCCCBr	1730950	KOFZTCSTGIWCQG-UHFFFAOYSA-N	277.290	6.082	50	50	CKGA	
N#C/C(=C\c1ccc(-c2cccs2)s1)c1cccs1	395877	XAKCBDWLILAVAR-PKNBQFBNSA-N	299.445	5.602	50	50	CKGA	
C/C(=N\[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	170177050	XFPQBAQQJIQJLY-NTCAYCPXSA-N	287.596	5.432	50	50	CKGA	
N#C/C(=C/c1cccc2ccccc12)c1ccc(F)cc1	401132	RPBMDMPJAOGJDW-ATVHPVEESA-N	273.310	5.043	50	50	CKGA	
CC(C)(C)[Si](C)(C)Oc1ccc(Cl)c(Cl)c1	195791010	OUAAHASYLQJLQV-UHFFFAOYSA-N	277.267	5.377	50	50	CKGA	
CC(C)[C@@H](/C=C/Sc1ccccc1)CCBr	43763008	YHRCKRSTKMIHGH-YGNAEDSMSA-N	299.277	5.350	50	50	CKGA	
Clc1ccc(C(Cl)c2ccc(Cl)cc2)cc1	1599353	LKBJQRZQDCMBBJ-UHFFFAOYSA-N	271.574	5.322	50	50	CKGA	
C/C(C#N)=C1/C[C@@H](c2ccccc2)Sc2ccccc2N1	336600	WXEBKQWMOJBNEH-QCUIPMNBSA-N	292.407	5.133	50	50	CKGA	
Cc1ccc([C@@H](Cl)[C@H](Cl)c2ccc(C)cc2)cc1	3075503	HMOGYADTWQBZDO-HZPDHXFCSA-N	279.210	5.563	50	50	CKGA	
Cl[C@H](CC[C@@H](Cl)c1ccccc1)c1ccccc1	1722014	QYIFNWPLJITPJZ-HZPDHXFCSA-N	279.210	5.727	50	50	CKGA	
CCCCCC[C@H](C)SS[C@H](C)CCCCCC	25626040	HHGSQJRQNHLUNP-IYBDPMFKSA-N	290.582	7.086	50	50	CKGA	
CCCCCCCCCCCCCCCC(=O)Cl	85836410	ARBOVOVUTSQWSS-UHFFFAOYSA-N	274.876	6.233	50	50	CKGA	in-vitro
C=CCCCCCCCCCC[P@](=O)(F)OC(C)C	97949369	HAGAHLUSUUTRJV-LJQANCHMSA-N	292.375	6.271	50	50	CKGA	in-vitro
ClCc1c2ccccc2c(CCl)c2ccccc12	347017	UOSROERWQJTVNU-UHFFFAOYSA-N	275.178	5.471	50	50	CKGA	in-vitro
FS(F)(F)(F)(F)c1cccc(CBr)c1	97949930	VBTCKIUDJZCRJU-UHFFFAOYSA-N	297.086	5.239	50	50	CKGA	in-vitro
CC(C)CCC[C@H](C)CCC[C@@H](C)CCC[C@@](C)(O)C#N	229748269	DRBQMRYLEYMXTH-IPMKNSEASA-N	295.511	5.700	50	50	CKGA	
OCCCCCCCCCCCCCCBr	4202300	VKXZRJZWAYBBAE-UHFFFAOYSA-N	293.289	5.055	50	50	CKGA	in-vitro
CC(C)(C)c1ccccc1OCCCCCCSC#N	2875172	RBLDVTVNTMSULV-UHFFFAOYSA-N	291.460	5.138	50	50	CKGA	
Cl[C@@H](c1ccccc1)c1ccc(-c2ccccc2)cc1	3132709	HSVIAUJGCMPSQO-IBGZPJMESA-N	278.782	5.682	50	50	CKGA	in-vitro
N#CC(=C(c1ccccc1)c1ccccc1)c1ccccc1	1675709	OPACMJHTQWVSKW-UHFFFAOYSA-N	281.358	5.169	50	50	CKGA	biogenic,in-vivo
Clc1ccc([C@@H](Cl)c2ccccc2)cc1Cl	82437327	FPISRTHJTGDRRY-ZDUSSCGKSA-N	271.574	5.322	50	50	CKGA	
CC1(C)[C@@H]2C=C(O[Si](C)(C)C(C)(C)C)[C@@]1(C)CC2	169838437	YOZTYNRDPPFGHW-BLLLJJGKSA-N	266.501	5.348	50	50	CKGA	
C=C/C(=C/c1ccc(F)cc1)O[Si](C)(C)C(C)(C)C	196910734	LSTSCCXXVFDPGH-QINSGFPZSA-N	278.443	5.374	50	50	CKGA	
CCCCCCCCCCCCCCCCN=C=O	95719230	GFLXBRUGMACJLQ-UHFFFAOYSA-N	267.457	5.804	50	50	CKGA	
N#C/C(=C\c1ccc(-c2ccc(F)cc2)o1)c1ccccc1	272309	DSVOLLQJZJADNS-FOWTUZBSSA-N	289.309	5.150	50	50	CKGA	
CCCCCCCCCCCCCCNC(=O)CCl	100970330	NVIABECAHFWZQJ-UHFFFAOYSA-N	289.891	5.043	50	50	CKGA	
ClCc1c2ccccc2cc2c1ccc1ccccc12	1661475	KUEKYPPUOKZVFM-UHFFFAOYSA-N	276.766	5.885	50	50	CKGA	in-vitro
CCCCCCCC[C@H](Br)C(F)(F)F	100554524	XYSXKYRVEZBHJJ-VIFPVBQESA-N	275.152	5.063	50	50	CKGA	
CC(C)=CCC[C@@H](C)CCO[Si](C)(C)C(C)(C)C	169832317	NFSXVFBFWBTHLM-OAHLLOKOSA-N	270.533	5.781	50	50	CKGA	
CC(C)(C)[Si](C)(C)OCCc1ccc(Cl)cc1F	261494480	YOOAOIWBEIHXAU-UHFFFAOYSA-N	288.866	5.043	50	50	CKGA	
Cc1cc(/C=C(/C#N)c2ccc(Cl)cc2)c(C)n1C(C)C	16319842	AZKLMXIAYFTKBR-YVLHZVERSA-N	298.817	5.403	50	50	CKGA	
Cc1ccc([C@H](Cl)[C@@H](Cl)c2ccc(C)cc2)cc1	3075504	HMOGYADTWQBZDO-HOTGVXAUSA-N	279.210	5.563	50	50	CKGA	
CCCCCCCCCCCCCCCBr	95731499	JKOTZBXSNOGCIF-UHFFFAOYSA-N	291.317	6.473	50	50	CKGA	in-vitro
Cl[C@H](c1ccccc1)C(c1ccccc1)c1ccccc1	3137298	CDRVAGOHPPODRU-HXUWFJFHSA-N	292.809	5.799	50	50	CKGA	
N#C/C(=C\c1ccc(-c2ccccc2)o1)c1ccccc1	134364	AJSPNBVRZNUMEP-GHRIWEEISA-N	271.319	5.011	50	50	CKGA	
F[C@H](Cl)C(F)(F)Sc1ccc(Cl)c(Cl)c1	2170529	YJQFKBCDQOQJGU-ZETCQYMHSA-N	295.540	5.213	50	50	CKGA	
N#C/C(=C\c1ccccc1)c1ccc(Cl)cc1Cl	407474	RNCJRJZZXQIJMI-XYOKQWHBSA-N	274.150	5.058	50	50	CKGA	
CCCCCC[C@@H](C)SS[C@H](C)CCCCCC	4788532	HHGSQJRQNHLUNP-HZPDHXFCSA-N	290.582	7.086	50	50	CKGA	
ClP(Cl)N1c2ccccc2C=Cc2ccccc21	101772344	FWQDVFJXVXLJCK-UHFFFAOYSA-N	294.121	6.013	50	50	CKGA	
CC(C)(C)[Si](C)(C)Oc1cc(F)c(Cl)c(F)c1	261493404	AKGPNJVUBMGXRX-UHFFFAOYSA-N	278.802	5.002	50	50	CKGA	
Cl[C@H]1C[C@H]2c3ccccc3[C@H]1c1ccccc1[C@@H]2Cl	104254864	INAFNRQVSBMULW-QAETUUGQSA-N	289.205	5.207	50	50	CKGA	
CCCCCC[C@H](C)SS[C@@H](C)CCCCCC	4788522	HHGSQJRQNHLUNP-HOTGVXAUSA-N	290.582	7.086	50	50	CKGA	
FS(F)(F)(F)(F)c1ccc(Oc2ccccc2)cc1	100641951	NXCMMKKWUQZWSE-UHFFFAOYSA-N	296.260	6.136	50	50	CKGA	
CC(C)(C)[C@H]1CC=C(O[Si](C)(C)C(C)(C)C)CC1	169837517	NHFVDICZNHTNBN-ZDUSSCGKSA-N	268.517	5.738	50	50	CKGA	
BrCc1ccc2ccc3cccc4ccc1c2c34	1089866	UGMXRPVWWWDPFC-UHFFFAOYSA-N	295.179	5.479	50	50	CKGA	in-vitro
Cc1ccc(C)c(SSc2cc(C)ccc2C)c1	5765312	LUGHQYFCYGQCLK-UHFFFAOYSA-N	274.454	5.720	50	50	CKGA	
ClCCN1c2ccccc2Sc2ccc(Cl)cc21	1690555	VFBSMNVLCNLCSB-UHFFFAOYSA-N	296.222	5.182	50	50	CKGA	
N#C/C(=C\c1ccc(-c2ccccc2F)o1)c1ccccc1	4538957	LSJIGGORHQDMNL-NTCAYCPXSA-N	289.309	5.150	50	50	CKGA	
FC(F)(F)c1ccccc1[C@@H](Cl)c1ccccc1	2534112	XVPZKCBHUWFJHK-ZDUSSCGKSA-N	270.681	5.034	50	50	CKGA	
FS(F)(F)(F)(F)c1ccc2oc(=S)[nH]c2c1	101695791	OSWIQPWSAXXQQX-UHFFFAOYSA-N	277.239	5.148	50	50	CKGA	
C=C(C)[C@H]1CCC(C)=C1CO[Si](C)(C)C(C)(C)C	169828851	ODAIUOOXDWYBPB-CQSZACIVSA-N	266.501	5.311	50	50	CKGA	
N#C/C(=C/c1cccc(Cl)c1)c1ccc(Cl)cc1	401114	QKPFBKLGLGRHFG-JYRVWZFOSA-N	274.150	5.058	50	50	CKGA	
CCCCCCCCCCCC[P@@](=O)(F)OC(C)C	36294566	SFRALHFBKRAJPW-IBGZPJMESA-N	294.391	6.495	50	50	CKGA	in-vivo
C=C1CC[C@H]2C(C)(C)[C@@]12CO[Si](C)(C)C(C)(C)C	169829217	ZSOKSQNMHDQVEM-BBRMVZONSA-N	266.501	5.001	50	50	CKGA	
CCCCCCCCCCCCCC[C@@H]1CC(=O)OC1=O	100017240	BZECBEKZECEQRI-MRXNPFEDSA-N	296.451	5.167	50	50	CKGA	
CCCCCCCCCCCCCCCCCCCl	60003888	VUQPJRPDRDVQMN-UHFFFAOYSA-N	288.947	7.487	50	50	CKGA	in-vitro
CC(C)[C@@H]1CC[C@](C)(CO[Si](C)(C)C(C)(C)C)C(=O)C1	169829224	FBVZZLZEWIGCOD-RHSMWYFYSA-N	298.543	5.040	50	50	CKGA	
CCCCCCCCCCCCCCCCCCN=C=O	60044735	QWDQYHPOSSHSAW-UHFFFAOYSA-N	295.511	6.584	50	50	CKGA	in-vitro
N#C/C(=C/c1c(Cl)cccc1Cl)c1ccccc1F	4546429	WRSMOIYFGIGUBB-NTMALXAHSA-N	292.140	5.197	50	50	CKGA	
O=C(Cl)c1sc2ccc3ccccc3c2c1Cl	22114826	PZXYENQSPILCEN-UHFFFAOYSA-N	281.163	5.087	50	50	CKGA	
CCCCCCCCCCC[C@H](Cl)[Si](C)C	195816787	ZAYDZNCWLCLZDU-CQSZACIVSA-N	261.933	5.808	50	50	CKGA	
ClC1=CC2c3ccccc3C(c3ccccc32)[C@H]1Cl	71784978	TUEMFXSEOCEDFA-PREGVCBESA-N	287.189	5.008	50	50	CKGA	
CC(C)c1ccc(/C=C(/C#N)c2ccc(Cl)cc2)cc1	12401706	OSLPTUGJXMVFSS-BOPFTXTBSA-N	281.786	5.528	50	50	CKGA	
Clc1ccc(SSc2ccc(Cl)cc2)cc1	1664624	ZIXXRXGPBFMPFD-UHFFFAOYSA-N	287.236	5.793	50	50	CKGA	in-vitro
Cc1ccc(/C(C#N)=C\c2cccc3ccccc23)cc1	4546973	NFFYRZCJEXIGES-UYRXBGFRSA-N	269.347	5.212	50	50	CKGA	
N#CSc1ccc2ccc3cccc4ccc1c2c34	406165	VRWRDDOIJGWDFH-UHFFFAOYSA-N	259.333	5.157	50	50	CKGA	
FS(F)(F)(F)(F)c1ccc2[nH]c(Cl)cc2c1	103861860	ISLWKJYMGJHPHC-UHFFFAOYSA-N	277.645	5.479	50	50	CKGA	
CCCCCCCCCCCCc1ccc(CCl)cc1	2507816	HXNZYJWGJDFBHG-UHFFFAOYSA-N	294.910	6.889	50	50	CKGA	
ClCN(CCl)c1ccc2cc3ccccc3cc2c1	2165603	XXKXQJCGLFLYIX-UHFFFAOYSA-N	290.193	5.192	50	50	CKGA	
FS(F)(F)(F)(F)c1ccc2[nH]c(=S)oc2c1	101695798	GSNWPGIYCKNVOH-UHFFFAOYSA-N	277.239	5.148	50	50	CKGA	
CC(C)c1cc(C(C)C)c(CCl)cc1CCl	137796073	CJPLIVNNOQGTKR-UHFFFAOYSA-N	259.220	5.411	50	50	CKGA	
CC1(C)CC=C[C@](C)(CC(=O)O[Si](C)(C)C(C)(C)C)C1	169820090	RNRUKRZZKVTYEK-QGZVFWFLSA-N	296.527	5.307	50	50	CKGA	
O=C(Cl)c1cc2c(s1)CCCCCCCCCC2	40451434	SLEILXCAGLPUKS-UHFFFAOYSA-N	284.852	5.347	50	50	CKGA	
Cl[C@@H]1C[C@H]2c3ccccc3[C@H]1c1ccccc1[C@@H]2Cl	104254871	INAFNRQVSBMULW-YVSFHVDLSA-N	289.205	5.207	50	50	CKGA	
C/C(C#N)=C1/C[C@H](c2ccccc2)Sc2ccccc2N1	4100305	WXEBKQWMOJBNEH-IYICPGQYSA-N	292.407	5.133	50	50	CKGA	
ClCc1ccccc1Oc1ccc(Cl)cc1Cl	5771889	FCAVJGWYDQRDED-UHFFFAOYSA-N	287.573	5.525	50	50	CKGA	
C=C1CC[C@@H]2C(C)(C)[C@]12CO[Si](C)(C)C(C)(C)C	169829219	ZSOKSQNMHDQVEM-CZUORRHYSA-N	266.501	5.001	50	50	CKGA	
F[C@@H](Cl)C(F)(F)Sc1ccc(Cl)c(Cl)c1	2170528	YJQFKBCDQOQJGU-SSDOTTSWSA-N	295.540	5.213	50	50	CKGA	
CCc1cc2c(cc1CCl)C(C)(C)CCC2(C)C	3075510	ODQIDWUAORJLDJ-UHFFFAOYSA-N	264.840	5.337	50	50	CKGA	
CC(C)(C)[Si](C)(C)Oc1c(Cl)ccc(Cl)c1F	261493547	DHYNCFORYDEKBP-UHFFFAOYSA-N	295.257	5.517	50	50	CKGA	
CC(C)(C)[C@@H]1CC=C(O[Si](C)(C)C(C)(C)C)CC1	169837520	NHFVDICZNHTNBN-CYBMUJFWSA-N	268.517	5.738	50	50	CKGA	
CCCCCCCCCCCCCC[C@H](Cl)C(=O)O	114484076	LDQUHRSWFMWRNG-HNNXBMFYSA-N	290.875	5.770	50	50	CKGA	
C=C1[C@H](C(C)C)CC[C@@]1(C)CCO[Si](C)(C)C(C)(C)C	169832430	SHTRLRWFJDSBLT-WMZOPIPTSA-N	296.571	6.027	50	50	CKGA	
C[C@@]12CCC[C@@H]1[C@H]1CC=C3C[C@@H](Cl)CC[C@]3(C)[C@@H]1CC2	254500122	UUISLGPMJQQDHN-IDOBQSHNSA-N	292.894	5.947	50	50	CKGA	
CCCCCCCCCCCCCCCCCC(=O)NN	86050964	BYTFESSQUGDMQQ-UHFFFAOYSA-N	298.515	5.238	50	50	CKGA	
ClC1=CC2c3ccccc3C(c3ccccc32)[C@@H]1Cl	71784979	TUEMFXSEOCEDFA-BDVYOWHSSA-N	287.189	5.008	50	50	CKGA	
FC(F)(F)c1cccc(Oc2ccccc2CCl)c1	5771891	MNBWTKIBCCMIBX-UHFFFAOYSA-N	286.680	5.237	50	50	CKGA	
CCCCCCCCCCCC[C@@H](C)Br	2507448	WZGQIDWFBFDMLE-CQSZACIVSA-N	277.290	6.081	50	50	CKGA	
CCCCCCCCCCCCCCCN=C=O	100310295	HULTVDSPXGVYBQ-UHFFFAOYSA-N	253.430	5.413	50	50	CKGA	
N#C/C(=C/c1cccc2ccccc12)c1ccc(Cl)cc1	75451	FVYQZSOKZIVXHI-ATVHPVEESA-N	289.765	5.557	50	50	CKGA	
CCCCCCCCCCCCCCC(=O)Cl	100305042	PQZWQGNQOVDTRF-UHFFFAOYSA-N	260.849	5.843	50	50	CKGA	
CC(C)(C)c1cc(CBr)cc(C(C)(C)C)c1	2509925	SNRYBGHMHAJTTM-UHFFFAOYSA-N	283.253	5.177	50	50	CKGA	
ClCc1ccc2ccc3cccc4ccc1c2c34	1720197	MVNXSXOJYGSNQZ-UHFFFAOYSA-N	250.728	5.323	50	50	CKGA	in-vitro
CCCCCCCCCCCCCC[C@@H](Cl)C(=O)O	114484073	LDQUHRSWFMWRNG-OAHLLOKOSA-N	290.875	5.770	50	50	CKGA	
CC(C)c1cc(C(C)C)c(CCl)c(C(C)C)c1	2509724	CQHQLMOCMQMZPP-UHFFFAOYSA-N	252.829	5.796	50	50	CKGA	
C=CCCCCCCCCCC[P@@](=O)(F)OC(C)C	97949368	HAGAHLUSUUTRJV-IBGZPJMESA-N	292.375	6.271	50	50	CKGA	in-vitro
CC[Si](C#CCCO[Si](CC)(CC)CC)(CC)CC	169744030	WAQSHASXNKNYSS-UHFFFAOYSA-N	298.619	5.449	50	50	CKGA	
Cc1cc(C(C)(C)C)cc(C)c1S(F)(F)F	100013588	VRTQPEYVMHATOA-UHFFFAOYSA-N	250.329	5.418	50	50	CKGA	in-vitro
CCCCCCCCc1ccc(CBr)cc1	113259694	QPRYBIJQSRFLBQ-UHFFFAOYSA-N	283.253	5.485	50	50	CKGA	
Clc1ccc([C@H](Cl)c2ccccc2)cc1Cl	82437329	FPISRTHJTGDRRY-CYBMUJFWSA-N	271.574	5.322	50	50	CKGA	
CC(C)c1cc(C(C)C)c(C(=O)Cl)c(C(C)C)c1	2146722	OSKNTKJPGKHDHV-UHFFFAOYSA-N	266.812	5.436	50	50	CKGA	
CCCCCC/C=C\CCCCCCCC(=O)Cl	100291470	VZQFJZYVQNXVRY-FPLPWBNLSA-N	272.860	6.009	50	50	CKGA	in-vitro
C[C@H](CO[Si](C)(C)C(C)(C)C)CSc1ccccc1	169831900	HSSOLJONKGZMQQ-CQSZACIVSA-N	296.552	5.437	50	50	CKGA	
CC[Si](CC)(CC)C(=CC=O)[Si](CC)(CC)CC	206062735	IWOSTSGOKMWCBQ-UHFFFAOYSA-N	284.592	5.207	50	50	CKGA	
CC(C)=CCC/C(C)=C/CC/C(C)=C/CBr	2515990	FOFMBFMTJFSEEY-YFVJMOTDSA-N	285.269	5.801	50	50	CKGA	in-vitro
CCCCCCCC[Si](C)(C)O[Si](C)(C)C	169902974	VDVBVLLRBRJINF-UHFFFAOYSA-N	260.570	5.404	50	50	CKGA	
N#C/C(=C/c1ccc(Cl)cc1)c1ccc(Cl)cc1	17105818	YWNTXOMZGAMPDE-LCYFTJDESA-N	274.150	5.058	50	50	CKGA	
N#C/C(=C/c1cccc(Cl)c1)c1cccc(Cl)c1	12368018	JTVDFTRRTYDIIZ-QPEQYQDCSA-N	274.150	5.058	50	50	CKGA	
CC(C)[Si](Oc1ccc(C=O)cc1)(C(C)C)C(C)C	195855415	YMHIGJZUSZSKHW-UHFFFAOYSA-N	278.468	5.053	50	50	CKGA	
N#C/C(=C\c1ccc(Cl)cc1Cl)c1ccc(F)cc1	25758440	HTWTZCSNNDIJFY-KPKJPENVSA-N	292.140	5.197	50	50	CKGA	
CCCCC[C@H]1CC[C@H](c2ccc(C(=O)Cl)cc2)CC1	584906974	LDCKYCPBTBCBQF-SHTZXODSSA-N	292.850	5.920	50	50	CKGA	
ClCC(c1ccccc1)(c1ccccc1)c1ccccc1	67738806	OMVPWPGLZIBJJS-UHFFFAOYSA-N	292.809	5.260	50	50	CKGA	
Cl[C@H](c1ccccc1)c1ccc(-c2ccccc2)cc1	3132708	HSVIAUJGCMPSQO-LJQANCHMSA-N	278.782	5.682	50	50	CKGA	in-vitro
CCCCCCCCCCCCCCCCC(=O)Cl	85831809	ICDQUAGMQCUEMY-UHFFFAOYSA-N	288.903	6.623	50	50	CKGA	in-vitro
Cc1ccc(/C(C#N)=C\c2c(Cl)cccc2Cl)cc1	4546407	ALTPWGVMHAAFFO-LCYFTJDESA-N	288.177	5.366	50	50	CKGA	
CC(C)(C)[Si](C)(C)OCCO[Si](C)(C)C(C)(C)C	195787812	LCMJZTYHSITRAQ-UHFFFAOYSA-N	290.596	5.030	50	50	CKGA	
FS(F)(F)(F)(F)c1ccc2cc(Cl)[nH]c2c1	103861869	QTFRGMBOKWJDMU-UHFFFAOYSA-N	277.645	5.479	50	50	CKGA	
Cc1ccc([C@H](Cl)[C@H](Cl)c2ccc(C)cc2)cc1	101021296	HMOGYADTWQBZDO-IYBDPMFKSA-N	279.210	5.563	50	50	CKGA	
FC(F)(F)CCCCCCCCCCBr	218264180	XQOFVMAHAGLMLX-UHFFFAOYSA-N	289.179	5.455	50	50	CKGA	
Cc1ccc(OP(=O)(Cl)Oc2ccc(C)cc2)cc1	80223697	BNDUYVNXBZYPMZ-UHFFFAOYSA-N	296.690	5.108	50	50	CKGA	
N#C/C(=C/c1ccc(Cl)cc1Cl)c1ccccc1	4839070	KMPHRQRSPYKVJB-JYRVWZFOSA-N	274.150	5.058	50	50	CKGA	
FC(F)(F)c1ccccc1[C@H](Cl)c1ccccc1	49135203	XVPZKCBHUWFJHK-CYBMUJFWSA-N	270.681	5.034	50	50	CKGA	
CCCCC/C=C\C/C=C\CCCCCCCC(=O)Cl	4556742	FBWMYSQUTZRHAT-HZJYTTRNSA-N	298.898	6.565	50	50	CKGA	in-vitro
CCC[C@H]1CC[C@H](c2ccc(C(=O)Cl)cc2)CC1	575629564	OEABBNGVFWXEJP-JOCQHMNTSA-N	264.796	5.140	50	50	CKGA	
ClCc1ccccc1Sc1ccc(Cl)cc1	166287	KOJLGVDVLDAUEC-UHFFFAOYSA-N	269.196	5.230	50	50	CKGA	
Cl[C@H]1C[C@H]2c3ccccc3[C@H]1c1ccccc1[C@H]2Cl	254558166	INAFNRQVSBMULW-LUKYLMHMSA-N	289.205	5.207	50	50	CKGA	
CCCCCc1ccc(-c2ccc(/C=C/C#N)cc2)nc1	4551646	FERWNMNSSVMNTO-FNORWQNLSA-N	276.383	5.018	50	50	CKGA	
N#C/C(=C/c1ccccc1Cl)c1ccc(Cl)cc1	114662	OQWNYEUXPHZVMR-LCYFTJDESA-N	274.150	5.058	50	50	CKGA	
CCCCCC[C@@H](CCBr)CCCC	382672712	CEPAGHOPRBKPJY-ZDUSSCGKSA-N	263.263	5.548	50	50	CKGA	
C=C1CC[C@H]2C(C)(C)[C@]12CO[Si](C)(C)C(C)(C)C	169829222	ZSOKSQNMHDQVEM-XJKSGUPXSA-N	266.501	5.001	50	50	CKGA	
C=C[C@H]1[C@H](C(C)C)CC[C@]1(C)CO[Si](C)(C)C(C)(C)C	169830058	UMUKCLBQTCCTKS-XYJFISCASA-N	296.571	5.883	50	50	CKGA	
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@@](C)(O)C#N	229748275	DRBQMRYLEYMXTH-GBESFXJTSA-N	295.511	5.700	50	50	CKGA	
CCCCCCCCCCCCCCCCCCB(O)O	169904118	HGDBMZFQJKWYNK-UHFFFAOYSA-N	298.320	5.721	50	50	CKGA	
CCCCCC[C@H](CCBr)CCCC	382672711	CEPAGHOPRBKPJY-CYBMUJFWSA-N	263.263	5.548	50	50	CKGA	
Cc1ccccc1OP(=O)(Cl)Oc1ccccc1C	82133030	RKQCRIBSOCCBQJ-UHFFFAOYSA-N	296.690	5.108	50	50	CKGA	
C=CCCCCCCCCCCCBr	137644670	PBIASHKZWUJPEI-UHFFFAOYSA-N	261.247	5.468	50	50	CKGA	
CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1	12953146	NCYCYZXNIZJOKI-HWCYFHEPSA-N	284.443	5.717	50	50	CKGA	endogenous,in-man
C[C@]12CCC[C@@H]1[C@H]1CC=C3C[C@@H](Cl)CC[C@]3(C)[C@@H]1CC2	254500117	UUISLGPMJQQDHN-BVPSZOQCSA-N	292.894	5.947	50	50	CKGA	
CCN(CCCl)Cc1csc2ccc(C(C)C)cc12	330061	UNGLYOATAMZXNO-UHFFFAOYSA-N	295.879	5.085	50	50	CKGA	
CC(C)(C)[Si](C)(C)Oc1cc(Cl)ccc1Cl	220874007	DFLKAQQYTUSXFS-UHFFFAOYSA-N	277.267	5.377	50	50	CKGA	
CCCCCCCCSSCCCCCCCC	100314066	AROCLDYPZXMJPW-UHFFFAOYSA-N	290.582	7.089	50	50	CKGA	
CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1	22066345	NCYCYZXNIZJOKI-MKOSUFFBSA-N	284.443	5.717	50	50	CKGA	endogenous,in-man
CC(C)(C)[Si](C)(C)Oc1ccc2cc(Cl)ccc2c1	261493435	AZMHZNHJKJUSKO-UHFFFAOYSA-N	292.882	5.877	50	50	CKGA	
C=C1CC[C@@H]2C(C)(C)[C@@]12CO[Si](C)(C)C(C)(C)C	169829215	ZSOKSQNMHDQVEM-CJNGLKHVSA-N	266.501	5.001	50	50	CKGA	
FC(F)(F)CCCCCCCCCBr	144881071	ISSXUJNUXFMROP-UHFFFAOYSA-N	275.152	5.064	50	50	CKGA	
N#C/C(=C\c1ccc(F)cc1)c1ccc(Cl)cc1Cl	25758448	WDZDQWFTUNQXBS-YRNVUSSQSA-N	292.140	5.197	50	50	CKGA	
Cl[C@@H](CC[C@@H](Cl)c1ccccc1)c1ccccc1	100352491	QYIFNWPLJITPJZ-IYBDPMFKSA-N	279.210	5.727	50	50	CKGA	
CCCCCCCCCCCC#CCBr	101365173	HRTKKLSAABNDEL-UHFFFAOYSA-N	273.258	5.306	50	50	CKGA	
Cc1ccc(-c2ccc(/C=C(\C#N)c3ccccc3)o2)cc1	1235820	ODDGMEVTNYDSOW-QGOAFFKASA-N	285.346	5.319	50	50	CKGA	
N#C/C(=C/c1ccccc1Cl)c1cccc(Cl)c1	70683	JWKICOXIXPPXNQ-JYRVWZFOSA-N	274.150	5.058	50	50	CKGA	
CC(C)(C)C(C)(C)SSC(C)(C)C(C)(C)C	1646860	QCSRGVBJYHUGQK-UHFFFAOYSA-N	262.528	6.017	50	50	CKGA	
CCCCCCCCCCCCCBr	2022075	BFDNZQUBFCYTIC-UHFFFAOYSA-N	263.263	5.692	50	50	CKGA	in-vitro
Cl[C@@H](CC[C@H](Cl)c1ccccc1)c1ccccc1	1722013	QYIFNWPLJITPJZ-HOTGVXAUSA-N	279.210	5.727	50	50	CKGA	
CC1=C(/C=C/C(C)=C\C=C/C(C)=C/C=O)C(C)(C)CCC1	100891360	NCYCYZXNIZJOKI-IAGSAMJHSA-N	284.443	5.717	50	50	CKGA	in-vitro