smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCCCCCCC/C=C/CC#N	33985447	DBWSGRFEGVADLQ-ZHACJKMWSA-N	191.318	4.373	30	30	AIEC	
CCCCCCCCCCC[C]=O	585138964	AOKILAMWAXXPKC-UHFFFAOYSA-N	183.315	4.017	30	30	AIEC	
C=C1[C@@H](CCCC)[C@H]1[Si](C)(C)C	195805749	ATCIUTGPVAGJRK-MNOVXSKESA-N	182.383	4.071	30	30	AIEC	
C=C(C)CCC[C@H](C)CCCC(C)=O	33608571	CGOWGZULHZMBBC-LBPRGKRZSA-N	196.334	4.128	30	30	AIEC	
C=C1[C@@H]([Si](C)(C)C)[C@@H]1CCCC	195805746	ATCIUTGPVAGJRK-GHMZBOCLSA-N	182.383	4.071	30	30	AIEC	
C=C(C)[C@H]1C[C@H](C(=C)C)CC[C@@H]1C	138931877	DBWCFPDYKLURNM-YNEHKIRRSA-N	178.319	4.191	30	30	AIEC	
C=C(C)CCC[C@@H](C)CCCC(C)=O	33608573	CGOWGZULHZMBBC-GFCCVEGCSA-N	196.334	4.128	30	30	AIEC	
C=C(C)[C@H](C)[C@@H](C)c1ccccc1	111898936	ZFZCDJRTJOBZBK-NWDGAFQWSA-N	174.287	4.002	30	30	AIEC	
CCC/C=C/CCCCCC	1765401	JABYJIQOLGWMQW-VQHVLOKHSA-N	154.297	4.313	30	30	AIEC	endogenous,in-man
C=CCOCCCCCCCCCC	81218970	DOUNTOLJWLULAG-UHFFFAOYSA-N	198.350	4.330	30	30	AIEC	
N#CC1(C2CCCCC2)CCCCC1	34213787	BEHIDVHWDQNWQN-UHFFFAOYSA-N	191.318	4.041	30	30	AIEC	in-vitro
C=C1[C@H](CCCC)[C@H]1[Si](C)(C)C	195805748	ATCIUTGPVAGJRK-QWRGUYRKSA-N	182.383	4.071	30	30	AIEC	
C#C/C=C/CCCCCCCCC	137534340	DIJCALIAWJLDBT-FNORWQNLSA-N	178.319	4.317	30	30	AIEC	
C=CC[C@H](C)CCCCCC	95871120	IMRKOERSTLKEAO-NSHDSACASA-N	154.297	4.169	30	30	AIEC	
CCCCCCC[C@H](CC)SC	136806773	MSFFVJREQAFYLA-NSHDSACASA-N	188.380	4.489	30	30	AIEC	
C=CCCC[C@]1([Si](C)(C)C)CC1=C	195805223	ULSFBBISWKOZGE-LBPRGKRZSA-N	194.394	4.381	30	30	AIEC	
CCCCCCCC1=CCCCC1=O	72986321	HBAHZZVIEFRTEY-UHFFFAOYSA-N	194.318	4.026	30	30	AIEC	
C=CCCCCCCCCC(C)(C)O	5356157	XMZZQSLRRDAHIW-UHFFFAOYSA-N	198.350	4.064	30	30	AIEC	
CCCCCCCCCCCOC	113300228	FBLLWAUEWCBESD-UHFFFAOYSA-N	186.339	4.164	30	30	AIEC	
C=CC(C)(C)[C@@H](C)c1ccccc1	143335626	JRBPHJBWTNHDIK-NSHDSACASA-N	174.287	4.002	30	30	AIEC	
CCC#CCCCCCCCC	2564127	ZFAGQZXKTQFQLE-UHFFFAOYSA-N	166.308	4.150	30	30	AIEC	
CCCCCCCCC[C@@H](C)CC=O	100557740	DMUYDOMEUFYLKM-CYBMUJFWSA-N	198.350	4.352	30	30	AIEC	in-vitro
C=CCCC[C@@]1([Si](C)(C)C)CC1=C	195805220	ULSFBBISWKOZGE-GFCCVEGCSA-N	194.394	4.381	30	30	AIEC	
C=CCCCCCCCCCC#N	5193248	JCXSQWLYMCCGSN-UHFFFAOYSA-N	179.307	4.207	30	30	AIEC	
CCCCCCCC[C@H](C)CC#N	111897896	YBGLYNKRMUZVLM-LBPRGKRZSA-N	181.323	4.287	30	30	AIEC	
CCCCCCCCSCCC	111340465	GPJXDRJGQAKGLH-UHFFFAOYSA-N	188.380	4.490	30	30	AIEC	
CCCCCCCCC[C@@H](C)C#N	100060088	AOBQKRPEXFNDAP-GFCCVEGCSA-N	181.323	4.287	30	30	AIEC	
C=C(C)[C@@H](C)[C@H](C)c1ccccc1	111898942	ZFZCDJRTJOBZBK-NEPJUHHUSA-N	174.287	4.002	30	30	AIEC	
C=C(C)/C=C/C=C/CCCCC	135971981	JJCUHVWRXVDLKW-BNFZFUHLSA-N	164.292	4.255	30	30	AIEC	
CCCCCCCCC[C@H](C)C#N	100060092	AOBQKRPEXFNDAP-LBPRGKRZSA-N	181.323	4.287	30	30	AIEC	
C=C1[C@H](CCCC)[C@@H]1[Si](C)(C)C	195805744	ATCIUTGPVAGJRK-WDEREUQCSA-N	182.383	4.071	30	30	AIEC	
C=CC(C)(C)[C@H](C)c1ccccc1	143335811	JRBPHJBWTNHDIK-LLVKDONJSA-N	174.287	4.002	30	30	AIEC	
C=C(C)[C@H]1C[C@H](C(=C)C)CC[C@H]1C	138931826	DBWCFPDYKLURNM-JHJVBQTASA-N	178.319	4.191	30	30	AIEC	
C=C(C)[C@@H]1CC[C@H](C)[C@H](C(=C)C)C1	306332356	DBWCFPDYKLURNM-XQQFMLRXSA-N	178.319	4.191	30	30	AIEC	
C=C(C)[C@@H](C)[C@@H](C)c1ccccc1	111898940	ZFZCDJRTJOBZBK-VXGBXAGGSA-N	174.287	4.002	30	30	AIEC	
C=C(O)CCCCCCCCC	137335484	NNKBIJIYZYHBGV-UHFFFAOYSA-N	170.296	4.199	30	30	AIEC	
CCCCCCCCCN=[N+]=[N-]	105543930	JKHFKRIGVRZLEA-UHFFFAOYSA-N	169.272	4.047	30	30	AIEC	in-vitro
CCCCCCCCCCN=[N+]=[N-]	100064647	AQDUJQUHCZDQBC-UHFFFAOYSA-N	183.299	4.437	30	30	AIEC	
O=C1/C=C/CCCCCCCCCC1	38251704	GPZWCHONRYSILX-PKNBQFBNSA-N	194.318	4.026	30	30	AIEC	
C=C(C)[C@@H]1CC[C@@H](C)[C@H](C(=C)C)C1	306332351	DBWCFPDYKLURNM-UPJWGTAASA-N	178.319	4.191	30	30	AIEC	
CCCCCCCC[C@@H](C)CC#N	111897894	YBGLYNKRMUZVLM-GFCCVEGCSA-N	181.323	4.287	30	30	AIEC	
CCCCCC/C=C\C(C)C	117761346	KMUTVNNRPDIKPX-KTKRTIGZSA-N	154.297	4.169	30	30	AIEC	
CCCCCCCC(C)(C)S	79565707	CXAQLKBZAORQNK-UHFFFAOYSA-N	174.353	4.055	30	30	AIEC	
CCCCCCCC(=O)CCCCC	1606036	KPVFRXPKBAAIIE-UHFFFAOYSA-N	198.350	4.496	30	30	AIEC	
CCCCCCCCc1ccco1	100299840	RADIRWIUSSENFC-UHFFFAOYSA-N	180.291	4.183	30	30	AIEC	in-vitro
CCCCCCCCC[C@H](C)CC=O	100557741	DMUYDOMEUFYLKM-ZDUSSCGKSA-N	198.350	4.352	30	30	AIEC	in-vitro
CCCCCCCc1ccc(S)o1	100231321	ZYGVEHXRGLQGQS-UHFFFAOYSA-N	198.331	4.081	30	30	AIEC	
C=C(C)[C@H](C)[C@H](C)c1ccccc1	111898938	ZFZCDJRTJOBZBK-RYUDHWBXSA-N	174.287	4.002	30	30	AIEC	
CCCCCCC[C@@H](CC)SC	136806716	MSFFVJREQAFYLA-LLVKDONJSA-N	188.380	4.489	30	30	AIEC	
C=CC[C@@H](C)CCCCCC	95871121	IMRKOERSTLKEAO-LLVKDONJSA-N	154.297	4.169	30	30	AIEC