smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCC(C)(C(=O)[O-])C(=O)[O-]	34188480	573421813	/nfs/dbraw/zinc/42/18/13/573421813.db2.gz	ITMKNKIQBKFAAM-UHFFFAOYSA-N	-2	0	156.137	0.185	50	30		ACEARL
C=CCn1cnc(C(=O)[O-])c1C(=O)[O-]	202392142	490064170	/nfs/dbraw/zinc/06/41/70/490064170.db2.gz	XVMRSESLLCLLPJ-UHFFFAOYSA-N	-2	0	196.162	0.466	50	30		ACEARL
N#Cc1cc(C(=O)[O-])cc(C(=O)[O-])c1	6091323	136407487	/nfs/dbraw/zinc/40/74/87/136407487.db2.gz	YKADUTAIRWMMFI-UHFFFAOYSA-N	-2	0	191.142	0.955	50	30		ACEARL
N#Cc1c([O-])ccc([N+](=O)[O-])c1[O-]	159403	342929766	/nfs/dbraw/zinc/92/97/66/342929766.db2.gz	UJRWAOVXKTVXBQ-UHFFFAOYSA-N	-2	0	180.119	0.878	50	30		ACEARL
Cc1c(Cl)c([O-])[n-]c(=O)c1C#N	2491172	342972739	/nfs/dbraw/zinc/97/27/39/342972739.db2.gz	FZLKTIWBMWLFMA-UHFFFAOYSA-N	-2	0	184.582	0.914	50	30		ACEARL
C/C(=N\[O-])c1nonc1/C(C)=N/[O-]	18203463	166056814	/nfs/dbraw/zinc/05/68/14/166056814.db2.gz	JRVBQTTUWOMTHO-FCXRPNKRSA-N	-2	0	184.155	0.466	50	30		ACEARL
C=C(CC(=O)[O-])CC(=O)[O-]	34070903	166132076	/nfs/dbraw/zinc/13/20/76/166132076.db2.gz	PTVUEWRDASTEGR-UHFFFAOYSA-N	-2	0	144.126	0.492	50	30		ACEARL
C=C(CC(=O)[O-])C(=O)[O-]	895261	166132338	/nfs/dbraw/zinc/13/23/38/166132338.db2.gz	LVHBHZANLOWSRM-UHFFFAOYSA-N	-2	0	130.099	0.102	50	30	endogenous,in-man	ACEARL
C=C(CC(F)(F)C(=O)[O-])C(=O)[O-]	72194361	166134269	/nfs/dbraw/zinc/13/42/69/166134269.db2.gz	SEJFKMHKHJIQIV-UHFFFAOYSA-N	-2	0	180.106	0.737	50	30		ACEARL
C=C(CCC(=O)[O-])C(=O)[O-]	901561	166134727	/nfs/dbraw/zinc/13/47/27/166134727.db2.gz	CWNNYYIZGGDCHS-UHFFFAOYSA-N	-2	0	144.126	0.492	50	30	in-vitro	ACEARL
C=CCC(C(=O)[O-])C(=O)[O-]	3957860	166163457	/nfs/dbraw/zinc/16/34/57/166163457.db2.gz	ZDZVKPXKLLLOOA-UHFFFAOYSA-N	-2	0	144.126	0.348	50	30		ACEARL
C=C[C@@H]1CC1(C(=O)[O-])C(=O)[O-]	5085553	166214687	/nfs/dbraw/zinc/21/46/87/166214687.db2.gz	AFEWNSCLQLQUEJ-SCSAIBSYSA-N	-2	0	156.137	0.348	50	30		ACEARL
C=C[C@H]1CC1(C(=O)[O-])C(=O)[O-]	1727367	166218960	/nfs/dbraw/zinc/21/89/60/166218960.db2.gz	AFEWNSCLQLQUEJ-BYPYZUCNSA-N	-2	0	156.137	0.348	50	30		ACEARL
COc1c(C)c(C#N)c([O-])[n-]c1=O	230535725	168223124	/nfs/dbraw/zinc/22/31/24/168223124.db2.gz	WNFQOOAMDVBCPX-UHFFFAOYSA-N	-2	0	180.163	0.269	50	30		ACEARL
N#Cc1c2c(c([O-])[n-]c1=O)CCC2	32220319	169114692	/nfs/dbraw/zinc/11/46/92/169114692.db2.gz	QRWAULMHZPZWSQ-UHFFFAOYSA-N	-2	0	176.175	0.441	50	30		ACEARL
N#Cc1c2c(c([O-])[n-]c1=O)CCCC2	5500428	169115010	/nfs/dbraw/zinc/11/50/10/169115010.db2.gz	WKMMNYRXRAOVAE-UHFFFAOYSA-N	-2	0	190.202	0.831	50	30		ACEARL
N#Cc1cc(F)c(=O)[n-]c1[O-]	12958601	169116489	/nfs/dbraw/zinc/11/64/89/169116489.db2.gz	JWNUZZLUDDUXPO-UHFFFAOYSA-N	-2	0	154.100	0.504	50	30	in-vitro	ACEARL
N#Cc1ccc(C(=O)[O-])c(=O)[n-]1	39342084	169119744	/nfs/dbraw/zinc/11/97/44/169119744.db2.gz	WQINTPBNSCVLQT-UHFFFAOYSA-N	-2	0	164.120	0.357	50	30		ACEARL
O=C([O-])C[C@@H](CS)C(=O)[O-]	71773989	169341727	/nfs/dbraw/zinc/34/17/27/169341727.db2.gz	SVEXORXGIFDNOF-VKHMYHEASA-N	-2	0	164.182	0.092	50	30		ACEARL
O=C([O-])C[C@H](CS)C(=O)[O-]	71773990	169343047	/nfs/dbraw/zinc/34/30/47/169343047.db2.gz	SVEXORXGIFDNOF-GSVOUGTGSA-N	-2	0	164.182	0.092	50	30		ACEARL
N#CCCOP(=O)([O-])[O-]	1757407	171003008	/nfs/dbraw/zinc/00/30/08/171003008.db2.gz	NJDPBWLDVFCXNP-UHFFFAOYSA-N	-2	0	151.058	0.009	50	30	in-vitro	ACEARL
O=C([O-])/C(=N\O)c1ccccc1	2523011	171005959	/nfs/dbraw/zinc/00/59/59/171005959.db2.gz	NRNOFFFWOYJUCR-CLFYSBASSA-N	-2	0	165.148	0.950	50	30		ACEARL
O=C([O-])CC(S)(S)C(=O)[O-]	22114341	171041930	/nfs/dbraw/zinc/04/19/30/171041930.db2.gz	QOKYAILCOIEKMY-UHFFFAOYSA-N	-2	0	182.222	0.102	50	30		ACEARL
Cc1cc([O-])[n-]c(=O)c1C#N	9122083	343021363	/nfs/dbraw/zinc/02/13/63/343021363.db2.gz	YRGYYQCOWUULNF-UHFFFAOYSA-N	-2	0	150.137	0.261	50	30	biogenic,in-vitro	ACEARL
Cc1cc(=O)[n-]c([S-])c1C#N	13638462	343036998	/nfs/dbraw/zinc/03/69/98/343036998.db2.gz	QNEWVOYCROIYKG-UHFFFAOYSA-N	-2	0	166.205	0.844	50	30		ACEARL
CCc1cc(=O)[n-]c([O-])c1C#N	71773636	343557674	/nfs/dbraw/zinc/55/76/74/343557674.db2.gz	WQMPZIYHTPLJJD-UHFFFAOYSA-N	-2	0	164.164	0.515	50	30		ACEARL