smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN(C)[C@H](CF)CC(C)C	95589935	166017610	/nfs/dbraw/zinc/01/76/10/166017610.db2.gz	DJVLAACQKVGQRM-JTQLQIEISA-N	0	1	171.259	1.936	1	30		ADEFMN
C#CCN(C)[C@H](CF)CC(=C)C	95591035	166018377	/nfs/dbraw/zinc/01/83/77/166018377.db2.gz	RGSYIBGBLSBYNE-JTQLQIEISA-N	0	1	169.243	1.856	1	30		ADEFMN
CN=CC1C(=O)Nc2ccccc21	100899769	166072868	/nfs/dbraw/zinc/07/28/68/166072868.db2.gz	WIHKMWCRAUMQTD-IZZDOVSWSA-N	0	1	174.203	1.922	1	30		ADEFMN
C=CCCC[n+]1ccn(C)c1C=N[O-]	103253221	166168659	/nfs/dbraw/zinc/16/86/59/166168659.db2.gz	AYTZATKXALOHAK-UHFFFAOYSA-O	0	1	194.258	1.087	1	30		ADEFMN
CC(=O)[C@@H](C)CC#CCN(C)C	27892731	166296178	/nfs/dbraw/zinc/29/61/78/166296178.db2.gz	PDSSGGXKHZHTIQ-VIFPVBQESA-N	0	1	167.252	1.167	1	30	in-vivo	ADEFMN
CC(=O)[C@@H](C)CC#CCN1CCCC1	27882447	166296356	/nfs/dbraw/zinc/29/63/56/166296356.db2.gz	FFWLTEFDRQBMQC-NSHDSACASA-N	0	1	193.290	1.701	1	30	in-vivo	ADEFMN
CC(=O)[C@H](C)CC#CCN(C)C	27892737	166306019	/nfs/dbraw/zinc/30/60/19/166306019.db2.gz	PDSSGGXKHZHTIQ-SECBINFHSA-N	0	1	167.252	1.167	1	30	in-vivo	ADEFMN
CC(=O)[C@H](C)CC#CCN1CCCC1	27882452	166306730	/nfs/dbraw/zinc/30/67/30/166306730.db2.gz	FFWLTEFDRQBMQC-LLVKDONJSA-N	0	1	193.290	1.701	1	30	in-vivo	ADEFMN
CO/N=C(\Cl)C12CCN(CC1)C2	27426870	168074897	/nfs/dbraw/zinc/07/48/97/168074897.db2.gz	GWMYUNBUMFCDJW-YFHOEESVSA-N	0	1	188.658	1.281	1	30		ADEFMN
CO/N=C(/F)C1=CCCN(C)C1	36288989	168074910	/nfs/dbraw/zinc/07/49/10/168074910.db2.gz	ZAKFRDRXPRSOEP-CSKARUKUSA-N	0	1	172.203	1.178	1	30		ADEFMN
CO/N=C(\F)C1=CCCN(C)C1	27638688	168075453	/nfs/dbraw/zinc/07/54/53/168075453.db2.gz	ZAKFRDRXPRSOEP-NTMALXAHSA-N	0	1	172.203	1.178	1	30		ADEFMN
C[C@@H](C=O)CC#CCN1CCCC1	27894010	168331320	/nfs/dbraw/zinc/33/13/20/168331320.db2.gz	ANFIYTWUBHBZCU-LLVKDONJSA-N	0	1	179.263	1.311	1	30		ADEFMN
O=C1C=C/C(=N/O)C(Cl)=C1	101201127	169366635	/nfs/dbraw/zinc/36/66/35/169366635.db2.gz	QICIMORRIZBBMK-VURMDHGXSA-N	0	1	157.556	1.078	1	30		ADEFMN
CN1CC=C(C(=O)C(C)(C)C)CC1	27652784	171047017	/nfs/dbraw/zinc/04/70/17/171047017.db2.gz	MLTBVGXLKQXELB-UHFFFAOYSA-N	0	1	181.279	1.864	1	30		ADEFMN
CN(C)C(/C=N/O)=N\c1ccccc1	101469587	171145770	/nfs/dbraw/zinc/14/57/70/171145770.db2.gz	VSERGSFECBVGRI-GWPDKMJPSA-N	0	1	191.234	1.738	1	30		ADEFMN
CN(C)CC#Cc1n[nH]c2ccccc12	66252121	171200338	/nfs/dbraw/zinc/20/03/38/171200338.db2.gz	RQLKKFJNBKOUGI-UHFFFAOYSA-N	0	1	199.257	1.476	1	30		ADEFMN
CCCC/N=C/C=S	85489186	290737007	/nfs/dbraw/zinc/73/70/07/290737007.db2.gz	DEHWMQMIKPOPRS-FNORWQNLSA-N	0	1	129.228	1.857	1	30	biogenic,in-vitro	ADEFMN