smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)CCCCCCCCCCN	5758127	NGKIIKNJVVBNNE-UHFFFAOYSA-N	199.382	4.112	0	30	AIAC	
CC(C)(C)c1ccsc1C(C)(C)C	2011267	UGSHDMAFOIOKNY-UHFFFAOYSA-N	196.359	4.343	0	30	AIAC	
CCCCCC[C@H]1CC1=C(C)C	2014553	RTFOJGJFWYTDQG-NSHDSACASA-N	166.308	4.313	0	30	AIAC	
CC(=O)CCC[C@@H](C)CCC=C(C)C	2566914	LGVYUZVANMHKHV-LBPRGKRZSA-N	196.334	4.128	0	30	AIAC	endogenous,in-man
C1=C[C@@H](CC[C@@H]2C=CCCC2)CCC1	111889155	MWESVCMJQLFTIE-ZIAGYGMSSA-N	190.330	4.479	0	30	AIAC	
CC(C)c1ccc(Cl)c(Cl)c1	1846663	DQZUIRYHGMGWFY-UHFFFAOYSA-N	189.085	4.117	0	30	AIAC	
CCCCC[C@H](C)c1ccccc1O	38251656	CKVQIYQLENENJN-NSHDSACASA-N	192.302	4.076	0	30	AIAC	
Clc1cc(Cl)c2ccccc2c1	96328590	AMCBMCWLCDERHY-UHFFFAOYSA-N	197.064	4.147	0	30	AIAC	
Cc1cccc2sc3ccccc3c12	2040373	HORCQSAKJDDBKB-UHFFFAOYSA-N	198.290	4.363	0	30	AIAC	
C=CP(CCCC)CCCC	111331572	CQOGRDZYCMHKKE-UHFFFAOYSA-N	172.252	4.212	0	30	AIAC	
CCCC[C@@H]1C(C)(C)C1(Cl)Cl	96328491	FSXDVEXYXIDUNE-SSDOTTSWSA-N	195.133	4.007	0	30	AIAC	
C1=CC[C@@H]2C[C@@H]3CCCCC3=CC2=C1	114435058	VTIBBOHXBURHMD-OCCSQVGLSA-N	186.298	4.009	0	30	AIAC	
C1=CC2=CC=C3CCCC[C@H]3[C@@H]2CC1	77982248	PJDWNSYGMXODTB-ZIAGYGMSSA-N	186.298	4.009	0	30	AIAC	
CCCCC1([Si](C)(C)C)C=CC=C1	200020912	SFMWBAOASKYCIW-UHFFFAOYSA-N	194.394	4.381	0	30	AIAC	
CC(C)CCC/C=C(\O)C(C)(C)C	104967001	PKDBKVJGYKPROI-LUAWRHEFSA-N	184.323	4.301	0	30	AIAC	
CC(C)CCCCCCC/C=C/O	100112104	CWBLNEDEQYFSBH-PKNBQFBNSA-N	184.323	4.445	0	30	AIAC	
CC[C@H](C)c1cccc(C(C)C)c1O	28766845	NMTCMJXRNZCLIH-JTQLQIEISA-N	192.302	4.029	0	30	AIAC	
CC(=O)CCC[C@H](C)CCC=C(C)C	6020524	LGVYUZVANMHKHV-GFCCVEGCSA-N	196.334	4.128	0	30	AIAC	endogenous,in-man
CCCCCCc1ccc(CC)s1	32153178	PYNYXKXRWYDSDB-UHFFFAOYSA-N	196.359	4.433	0	30	AIAC	
CC(C)[C@H]1CC[C@H](C(F)(F)F)CC1	261300762	HHCGYESIUPXICQ-KYZUINATSA-N	194.240	4.011	0	30	AIAC	
C1=C[C@H](CC[C@@H]2C=CCCC2)CCC1	111889152	MWESVCMJQLFTIE-OKILXGFUSA-N	190.330	4.479	0	30	AIAC	
Clc1ccc2ccccc2c1Cl	1575721	MOXLHAPKZWTHEX-UHFFFAOYSA-N	197.064	4.147	0	30	AIAC	
C1=CC[C@H]2C[C@H]3CCCCC3=CC2=C1	114435066	VTIBBOHXBURHMD-GXTWGEPZSA-N	186.298	4.009	0	30	AIAC	
CC/C=C/CCCCCCCCCO	14772185	MSSXLNVNZXUONF-ONEGZZNKSA-N	198.350	4.066	0	30	AIAC	
CCCC(=O)CCCCCCC(C)C	32218679	HKKPNGKIYAETLS-UHFFFAOYSA-N	198.350	4.352	0	30	AIAC	
CCCCC[C@@H](C)c1ccccc1O	38251655	CKVQIYQLENENJN-LLVKDONJSA-N	192.302	4.076	0	30	AIAC	
c1ccc2c(c1)sc1sccc12	5948924	CCOBYENKQAYWJO-UHFFFAOYSA-N	190.292	4.116	0	30	AIAC	
CCCC(=O)CCCCC(CC)CC	139190352	MMOKGAPHSLANOK-UHFFFAOYSA-N	198.350	4.352	0	30	AIAC	
CCCCCSc1cccs1	32137251	PMOLPBAEMHMCKW-UHFFFAOYSA-N	186.345	4.030	0	30	AIAC	
c1ccc2c(c1)ccc1ccsc12	2040912	XHYRHAQEXJIVJX-UHFFFAOYSA-N	184.263	4.055	0	30	AIAC	
C1=CC2=CC=C3CCCC[C@@H]3[C@H]2CC1	96329084	PJDWNSYGMXODTB-KBPBESRZSA-N	186.298	4.009	0	30	AIAC	
CC[Si](CC)(CC)C(F)=C(F)F	195892709	ARVALZZVFLDZSO-UHFFFAOYSA-N	196.288	4.112	0	30	AIAC	
CCC/C=C/CC[C@H](C)CC	117778661	SYUIBEDHXSMNSQ-WSKFYRRCSA-N	154.297	4.169	0	30	AIAC	
CCCCCC[C@@H]1CC1=C(C)C	2014555	RTFOJGJFWYTDQG-LLVKDONJSA-N	166.308	4.313	0	30	AIAC	
C1=CC2=CC=C3CCCC[C@@H]3[C@@H]2CC1	77982249	PJDWNSYGMXODTB-KGLIPLIRSA-N	186.298	4.009	0	30	AIAC	
C1=CC[C@@H]2C[C@H]3CCCCC3=CC2=C1	114435063	VTIBBOHXBURHMD-TZMCWYRMSA-N	186.298	4.009	0	30	AIAC	
CC(C)=C(C)CCCC(C)C	141333894	ITVBBBUPMROXSN-UHFFFAOYSA-N	154.297	4.169	0	30	AIAC	
C=C=C(CCCC)c1ccccc1	104398471	HQZFSHGTEUJEJJ-UHFFFAOYSA-N	172.271	4.045	0	30	AIAC	
C1=C/C/C=C/CCCC/C=C/C/1	95881928	IUGWBXSXEQRBLP-GOUCEJCTSA-N	162.276	4.009	0	30	AIAC	
Clc1ccc2cccc(Cl)c2c1	2038951	VQBIYCQGHAHVPN-UHFFFAOYSA-N	197.064	4.147	0	30	AIAC	
C1=CC[C@H]2C[C@@H]3CCCCC3=CC2=C1	114435061	VTIBBOHXBURHMD-JSGCOSHPSA-N	186.298	4.009	0	30	AIAC	
CCC/C=C/C[C@@H](C)CCC	117759542	LSQRJOWUMYWNHV-AEZGRPFRSA-N	154.297	4.169	0	30	AIAC	in-vitro
C1=C(C2CCCCC2)CCCC1	66377883	RFFCUDDJJDOFLS-UHFFFAOYSA-N	164.292	4.067	0	30	AIAC	
Cc1ccc2oc3ccccc3c2c1C	33506118	KZQLMLVBFLOKDS-UHFFFAOYSA-N	196.249	4.203	0	30	AIAC	
CC(=O)CC/C=C(\C)CCCC(C)C	5373196	COFFUYZBRGBAQS-FMIVXFBMSA-N	196.334	4.128	0	30	AIAC	
CCCCC[C@H](C)Nc1ccccc1	20020538	MPMKJQOUZLQYHV-LBPRGKRZSA-N	191.318	4.067	0	30	AIAC	
CC[C@@H](C)c1cccc(C(C)C)c1O	28766842	NMTCMJXRNZCLIH-SNVBAGLBSA-N	192.302	4.029	0	30	AIAC	
C1=CC2=CC=C3CCCC[C@H]3[C@H]2CC1	96329083	PJDWNSYGMXODTB-UONOGXRCSA-N	186.298	4.009	0	30	AIAC	
CCC/C=C/CC[C@@H](C)CC	117778659	SYUIBEDHXSMNSQ-AEZGRPFRSA-N	154.297	4.169	0	30	AIAC	
CCCCC[C@@H](C)Nc1ccccc1	20020535	MPMKJQOUZLQYHV-GFCCVEGCSA-N	191.318	4.067	0	30	AIAC	
CC1(O)CCCCCCCCCCC1	4336859	WZFBSGQWIXRQOL-UHFFFAOYSA-N	198.350	4.042	0	30	AIAC	
Cc1cccc2c1oc1c(C)cccc12	5782777	PVBRAGJTHQZENQ-UHFFFAOYSA-N	196.249	4.203	0	30	AIAC	
c1ccc2c(c1)Cc1ccccc1N=N2	5934851	MEQHTAQVHGSNOX-UHFFFAOYSA-N	194.237	4.006	0	30	AIAC	
C1=C[C@H](CC[C@H]2C=CCCC2)CCC1	111889148	MWESVCMJQLFTIE-KBPBESRZSA-N	190.330	4.479	0	30	AIAC	
CCC/C=C/C[C@H](C)CCC	117759544	LSQRJOWUMYWNHV-WSKFYRRCSA-N	154.297	4.169	0	30	AIAC	in-vitro
CCCC[C@H]1C(C)(C)C1(Cl)Cl	96328492	FSXDVEXYXIDUNE-ZETCQYMHSA-N	195.133	4.007	0	30	AIAC	
C/C=C/c1cc(C(C)C)ccc1C	2534718	IRICXAFZMINCTB-AATRIKPKSA-N	174.287	4.152	0	30	AIAC	
C1=C(c2cccc3ccccc23)CCC1	110249635	IQHWZOGRTZTFDB-UHFFFAOYSA-N	194.277	4.407	0	30	AIAC	
CC(C)(C)CCC(=O)CCC(C)(C)C	140335542	IGJHCSFIFSZTTB-UHFFFAOYSA-N	198.350	4.208	0	30	AIAC	
CCC1(CC)C(C)(C)C1(Cl)Cl	96328493	USKHMXCXKDJHQE-UHFFFAOYSA-N	195.133	4.007	0	30	AIAC	
C/C(=C(/C)C(C)(C)C)C(C)(C)C	111343871	UKVHFKANOLLXHC-MDZDMXLPSA-N	168.324	4.415	0	30	AIAC