smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)NOCC[N+](C)(C)C	71295903	166278431	/nfs/dbraw/zinc/27/84/31/166278431.db2.gz	LOZCIJNSRHFQHN-UHFFFAOYSA-O	1	0	161.225	-0.240	1	5		ABBFRO
C[NH2+][C@@H](CC(=O)[O-])C[N+](C)(C)C	29230445	168036830	/nfs/dbraw/zinc/03/68/30/168036830.db2.gz	HTAUVGQEUFJJBN-ZETCQYMHSA-O	1	0	175.252	-0.245	1	5		ABBFRO
C[NH2+][C@H](CC(=O)[O-])C[N+](C)(C)C	29230453	168052868	/nfs/dbraw/zinc/05/28/68/168052868.db2.gz	HTAUVGQEUFJJBN-SSDOTTSWSA-O	1	0	175.252	-0.245	1	5		ABBFRO
C[C@@]1(O)C[N+](C)(C)CCO1	13605061	168502955	/nfs/dbraw/zinc/50/29/55/168502955.db2.gz	IXBUKRTUTCQMIJ-ZETCQYMHSA-N	1	0	146.210	-0.199	1	5		ABBFRO
NC1=[NH+][C@@H](CC[N+](=O)[O-])COCC1	26579022	169171199	/nfs/dbraw/zinc/17/11/99/169171199.db2.gz	BWBBVEBIAZILKQ-LURJTMIESA-N	1	0	187.199	-0.201	1	5	in-vivo	ABBFRO
NC1=[NH+][C@H](CC[N+](=O)[O-])COCC1	26579023	171045257	/nfs/dbraw/zinc/04/52/57/171045257.db2.gz	BWBBVEBIAZILKQ-ZCFIWIBFSA-N	1	0	187.199	-0.201	1	5	in-vivo	ABBFRO
C[N+]1(C)CC=C(C(N)=O)CC1	26831633	171045730	/nfs/dbraw/zinc/04/57/30/171045730.db2.gz	IEUDNMFJUUIBNX-UHFFFAOYSA-O	1	0	155.221	-0.122	1	5		ABBFRO
C[N+]1(C)CCC(C(N)=O)CC1	26834807	171046198	/nfs/dbraw/zinc/04/61/98/171046198.db2.gz	YZBBXMDOGIBBEL-UHFFFAOYSA-O	1	0	157.237	-0.042	1	5		ABBFRO
C[N+](C)(CC[NH3+])NCCC(=O)[O-]	169309027	171165609	/nfs/dbraw/zinc/16/56/09/171165609.db2.gz	MSGSUTIQUWEKRQ-UHFFFAOYSA-O	1	0	176.240	-0.999	1	5		ABBFRO
CC[N+]1(CCO)CC1	1851814	717090985	/nfs/dbraw/zinc/09/09/85/717090985.db2.gz	LZDYZEGISBDSDP-UHFFFAOYSA-N	1	0	116.184	-0.171	1	5		ABBFRO
OCC[N+]1(C2CC2)CC1	27213137	717114527	/nfs/dbraw/zinc/11/45/27/717114527.db2.gz	DPWRTGUBEFWGJR-UHFFFAOYSA-N	1	0	128.195	-0.029	1	5		ABBFRO
OCCN1CC[N+]2(CCCC2)CC1	29330170	717118357	/nfs/dbraw/zinc/11/83/57/717118357.db2.gz	NTINQSVTSXNQBE-UHFFFAOYSA-N	1	0	185.291	-0.095	1	5		ABBFRO
C[N+](C)(C[18F])CCO	100657581	717143784	/nfs/dbraw/zinc/14/37/84/717143784.db2.gz	PBVFROWIWWGIFK-KWCOIAHCSA-N	1	0	121.166	-0.018	1	5		ABBFRO
C[C@H](C(O)O)[N+](C)(C)C	147388848	717153666	/nfs/dbraw/zinc/15/36/66/717153666.db2.gz	UTZXZRKYXWVSIH-RXMQYKEDSA-N	1	0	134.199	-0.608	1	5		ABBFRO
CN[C@@H]1[C@H]2[C@@H]3CC[N+]2(C=O)C[C@H]1O3	238743201	717162040	/nfs/dbraw/zinc/16/20/40/717162040.db2.gz	SEMUJWQAGBXGGP-QJIJMEBASA-N	1	0	183.231	-0.899	1	5		ABBFRO
CN(C=O)[C@@H]1[C@H]2[C@@H]3CC[N+]2(C)C[C@H]1O3	238731932	717162284	/nfs/dbraw/zinc/16/22/84/717162284.db2.gz	RAURQWSAAQPWQJ-GFGCTHQUSA-N	1	0	197.258	-0.557	1	5		ABBFRO
CN[C@@H]1[C@H]2[C@@H]3CC[N+]2(C(C)=O)C[C@H]1O3	238751897	717162698	/nfs/dbraw/zinc/16/26/98/717162698.db2.gz	MMQFFGFTDZPGER-GFGCTHQUSA-N	1	0	197.258	-0.509	1	5		ABBFRO
CN[C@@H]1[C@H]2[C@@H]3CC[N+]2(C)C[C@H]1O3	238768779	717163207	/nfs/dbraw/zinc/16/32/07/717163207.db2.gz	VDVAUEWYIFYHTB-QJIJMEBASA-N	1	0	169.248	-0.426	1	5		ABBFRO
C[N+]1(C)[C@H]2C[C@H](O)C[C@@H]1[C@H]1O[C@@H]21	473234998	717182751	/nfs/dbraw/zinc/18/27/51/717182751.db2.gz	IHDIVGVZYGVCEG-ZFGVLOSHSA-N	1	0	170.232	-0.264	1	5		ABBFRO