smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCNC(=O)CN	19482478	166020765	/nfs/dbraw/zinc/02/07/65/166020765.db2.gz	HMIGLLCMSYLMJN-UHFFFAOYSA-N	0	3	112.132	-1.306	50	30	in-vitro	AAEAHN
C#CCS(=O)(=O)CCN	58249963	166029156	/nfs/dbraw/zinc/02/91/56/166029156.db2.gz	VJLVOMXWJJAFPN-UHFFFAOYSA-N	0	3	147.199	-1.007	50	30	in-vitro	AAEAHN
C#CC[C@@H](N)C(N)=O	78724393	166032897	/nfs/dbraw/zinc/03/28/97/166032897.db2.gz	HTEIULCKLVWXAB-SCSAIBSYSA-N	0	3	112.132	-1.178	50	30	in-vitro	AAEAHN
C#CC[C@H](N)C(N)=O	38350009	166033865	/nfs/dbraw/zinc/03/38/65/166033865.db2.gz	HTEIULCKLVWXAB-BYPYZUCNSA-N	0	3	112.132	-1.178	50	30	in-vitro	AAEAHN
C#C[C@H](N)CO	60198352	166040085	/nfs/dbraw/zinc/04/00/85/166040085.db2.gz	RSUWHQXXMTYZTI-BYPYZUCNSA-N	0	3	85.106	-1.061	50	30	in-vitro	AAEAHN
CC(=O)[N-]C(N)=[NH2+]	5196194	166269350	/nfs/dbraw/zinc/26/93/50/166269350.db2.gz	NGGXACLSAZXJGM-UHFFFAOYSA-N	0	3	101.109	-1.194	50	30	in-vitro	AAEAHN
C[C@@H](N)C(=O)NO	3997605	168357822	/nfs/dbraw/zinc/35/78/22/168357822.db2.gz	BAAQJFBTHFOHLY-UWTATZPHSA-N	0	3	104.109	-1.161	50	30	in-vitro	AAEAHN
N#CCNC(=O)CN	19504605	169097089	/nfs/dbraw/zinc/09/70/89/169097089.db2.gz	MTHUPGKUEISSDE-UHFFFAOYSA-N	0	3	113.120	-1.415	50	30		AAEAHN
NC(=[NH2+])NCCC[C@@H](N)C(=O)N[O-]	4507477	169137458	/nfs/dbraw/zinc/13/74/58/169137458.db2.gz	IXHTVNGQTIZAFS-SCSAIBSYSA-N	0	3	189.219	-1.918	50	30		AAEAHN
NC(N)=NOCC[C@H]([NH3+])C(=O)[O-]	3869452	169167905	/nfs/dbraw/zinc/16/79/05/169167905.db2.gz	FSBIGDSBMBYOPN-VKHMYHEASA-N	0	3	176.176	-2.007	50	30	in-man,metabolite	AAEAHN
NC(N)=NO	14880922	169168133	/nfs/dbraw/zinc/16/81/33/169168133.db2.gz	WFBHRSAKANVBKH-UHFFFAOYSA-N	0	3	75.071	-1.351	50	30	in-vivo	AAEAHN
NC(N)=NOCC[C@@H]([NH3+])C(=O)[O-]	3869453	169168177	/nfs/dbraw/zinc/16/81/77/169168177.db2.gz	FSBIGDSBMBYOPN-GSVOUGTGSA-N	0	3	176.176	-2.007	50	30	in-vitro,metabolite	AAEAHN
NCC#CCO	39270877	169173254	/nfs/dbraw/zinc/17/32/54/169173254.db2.gz	CETGYTZOZAIXBU-UHFFFAOYSA-N	0	3	85.106	-1.059	50	30		AAEAHN
NCC#CC[C@H]([NH3+])C(=O)[O-]	32216164	169173365	/nfs/dbraw/zinc/17/33/65/169173365.db2.gz	BHLMPCPJODEJRG-YFKPBYRVSA-N	0	3	142.158	-1.250	50	30		AAEAHN
NCC#CC[C@@H]([NH3+])C(=O)[O-]	32216162	169173730	/nfs/dbraw/zinc/17/37/30/169173730.db2.gz	BHLMPCPJODEJRG-RXMQYKEDSA-N	0	3	142.158	-1.250	50	30		AAEAHN
[NH3+]CCCNC(=O)/C=N/[O-]	20157074	169183804	/nfs/dbraw/zinc/18/38/04/169183804.db2.gz	ZYVDPFQBNSNJJN-XBXARRHUSA-N	0	3	145.162	-1.089	50	30		AAEAHN
NC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	3643660	169205147	/nfs/dbraw/zinc/20/51/47/169205147.db2.gz	HDXVFGYNQCBFKD-JGWLITMVSA-N	0	3	179.172	-3.412	50	30	in-vitro	AAEAHN
N[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O	3643638	169247892	/nfs/dbraw/zinc/24/78/92/169247892.db2.gz	FOEXHEVNPRRHDY-SLPGGIOYSA-N	0	3	179.172	-3.412	50	30	biogenic,in-vitro	AAEAHN
[NH3+][C@@H]1CCN([O-])C1=O	3791818	169254367	/nfs/dbraw/zinc/25/43/67/169254367.db2.gz	HCKUBNLZMKAEIN-GSVOUGTGSA-N	0	3	116.120	-1.065	50	30	in-vitro	AAEAHN
[NH3+][C@H]1CCN([O-])C1=O	3870324	169275290	/nfs/dbraw/zinc/27/52/90/169275290.db2.gz	HCKUBNLZMKAEIN-VKHMYHEASA-N	0	3	116.120	-1.065	50	30	in-vitro	AAEAHN
C#C[C@@H](N)CO	60198355	171197047	/nfs/dbraw/zinc/19/70/47/171197047.db2.gz	RSUWHQXXMTYZTI-SCSAIBSYSA-N	0	3	85.106	-1.061	50	30	in-vitro	AAEAHN
C#CCNC(=O)CN1CCNCC1	19471675	171211332	/nfs/dbraw/zinc/21/13/32/171211332.db2.gz	QTRUBPUXLDLDOI-UHFFFAOYSA-N	0	3	181.239	-1.359	50	30		AAEAHN
C[C@H](N)C(=O)NO	3997604	342986696	/nfs/dbraw/zinc/98/66/96/342986696.db2.gz	BAAQJFBTHFOHLY-REOHCLBHSA-N	0	3	104.109	-1.161	50	30	in-vitro	AAEAHN
C[C@H](O)[C@H](O)[C@@H](N)CC=O	6021130	343011123	/nfs/dbraw/zinc/01/11/23/343011123.db2.gz	WPJRFCZKZXBUNI-ZLUOBGJFSA-N	0	3	147.174	-1.356	50	30	in-vitro	AAEAHN