smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)c1ccc([O-])c(O)c1C	238264727	573065617	/nfs/dbraw/zinc/06/56/17/573065617.db2.gz	CKLPOQWRVMCOMX-UHFFFAOYSA-N	-1	3	196.202	1.583	50	10		ADCAHM
[O-]c1cc(Cl)ccc1O	388291	342935658	/nfs/dbraw/zinc/93/56/58/342935658.db2.gz	WWOBYPKUYODHDG-UHFFFAOYSA-N	-1	3	144.557	1.751	50	10	endogenous,in-man	ADCAHM
[O-]c1c(O)cccc1Cl	895820	342941628	/nfs/dbraw/zinc/94/16/28/342941628.db2.gz	GQKDZDYQXPOXEM-UHFFFAOYSA-N	-1	3	144.557	1.751	50	10	in-vitro	ADCAHM
C[NH+](C)Cc1cc(C(=O)[O-])ccc1[O-]	1671172	342956403	/nfs/dbraw/zinc/95/64/03/342956403.db2.gz	HOOAJZWFCABKPZ-UHFFFAOYSA-N	-1	3	195.218	1.152	50	10		ADCAHM
CC(=O)c1cc(C)c([O-])c(O)c1	13334353	166317528	/nfs/dbraw/zinc/31/75/28/166317528.db2.gz	UGPCNWVQKWIOAC-UHFFFAOYSA-N	-1	3	166.176	1.609	50	10		ADCAHM
CC(=O)c1cc(O)c([O-])cc1O	1460500	166318661	/nfs/dbraw/zinc/31/86/61/166318661.db2.gz	WCJLAYDOJJYRHF-UHFFFAOYSA-N	-1	3	168.148	1.006	50	10		ADCAHM
CC(=O)c1ccc([O-])c(CN(C)C)c1	34427764	166324032	/nfs/dbraw/zinc/32/40/32/166324032.db2.gz	WAENDPRPZPEBQR-UHFFFAOYSA-N	-1	3	193.246	1.656	50	10		ADCAHM
CC(=O)c1ccc([O-])c(O)c1O	156821	166325653	/nfs/dbraw/zinc/32/56/53/166325653.db2.gz	XIROXSOOOAZHLL-UHFFFAOYSA-N	-1	3	168.148	1.006	50	10	biogenic,in-vitro	ADCAHM
CCOC(=O)c1c([O-])csc1C	195153	167365777	/nfs/dbraw/zinc/36/57/77/167365777.db2.gz	ZQPCKKGNETVBMN-UHFFFAOYSA-N	-1	3	186.232	1.939	50	10	in-vitro	ADCAHM
CCOC(=O)c1ccc([O-])c(O)c1	403548	167371563	/nfs/dbraw/zinc/37/15/63/167371563.db2.gz	KBPUBCVJHFXPOC-UHFFFAOYSA-N	-1	3	182.175	1.275	50	10	biogenic,in-vitro	ADCAHM
CN(C)Cc1c([O-])cccc1[N+](=O)[O-]	57105728	167845088	/nfs/dbraw/zinc/84/50/88/167845088.db2.gz	QEFBLAZJRCGZGQ-UHFFFAOYSA-N	-1	3	196.206	1.362	50	10		ADCAHM
COC(=O)c1cc([O-])cs1	39471571	168128826	/nfs/dbraw/zinc/12/88/26/168128826.db2.gz	FWHWSIDEKGSJBP-UHFFFAOYSA-N	-1	3	158.178	1.240	50	10		ADCAHM
COC(=O)c1ccc([O-])c(O)c1C	98179755	168132079	/nfs/dbraw/zinc/13/20/79/168132079.db2.gz	ONNFZKHTMFVKNY-UHFFFAOYSA-N	-1	3	182.175	1.193	50	10	in-vitro	ADCAHM
COC(=O)c1cscc1[O-]	39241148	168137981	/nfs/dbraw/zinc/13/79/81/168137981.db2.gz	LYDBGZWFDPWYOF-UHFFFAOYSA-N	-1	3	158.178	1.240	50	10		ADCAHM
COC(=O)c1sc(C)c([O-])c1O	34238057	168139483	/nfs/dbraw/zinc/13/94/83/168139483.db2.gz	LQUSCGORGIWDCU-UHFFFAOYSA-N	-1	3	188.204	1.254	50	10		ADCAHM
COc1cc(C(C)=O)cc(O)c1[O-]	2038228	168229206	/nfs/dbraw/zinc/22/92/06/168229206.db2.gz	APWNPKIBUXZTOW-UHFFFAOYSA-N	-1	3	182.175	1.309	50	10		ADCAHM
O=C1CCC(c2ccccc2[O-])=NN1	49597392	169369962	/nfs/dbraw/zinc/36/99/62/169369962.db2.gz	ODMBJAQJBFQMEV-UHFFFAOYSA-N	-1	3	190.202	1.006	50	10		ADCAHM
O=C1CCN(/N=N/c2ccccc2)[N-]1	100324813	169374199	/nfs/dbraw/zinc/37/41/99/169374199.db2.gz	RLKVZCXQKRXZFM-ZRDIBKRKSA-N	-1	3	190.206	1.422	50	10		ADCAHM
[O-]c1cc(Cl)cc(F)c1O	39127921	169456106	/nfs/dbraw/zinc/45/61/06/169456106.db2.gz	VOKZKKQJYZTNAN-UHFFFAOYSA-N	-1	3	162.547	1.890	50	10	in-vitro	ADCAHM
[O-]c1c(O)cc(Cl)cc1F	39127921	169456107	/nfs/dbraw/zinc/45/61/07/169456107.db2.gz	VOKZKKQJYZTNAN-UHFFFAOYSA-N	-1	3	162.547	1.890	50	10	in-vitro	ADCAHM
[O-]c1c(O)cccc1Br	2019194	171003279	/nfs/dbraw/zinc/00/32/79/171003279.db2.gz	JPBDMIWPTFDFEU-UHFFFAOYSA-N	-1	3	189.008	1.860	50	10	in-vitro	ADCAHM
[O-]c1cc(F)ccc1O	2244021	171004557	/nfs/dbraw/zinc/00/45/57/171004557.db2.gz	NFWGQJUHSAGJBE-UHFFFAOYSA-N	-1	3	128.102	1.237	50	10	in-vitro	ADCAHM
CN(C)Cc1cc(F)cc(F)c1[O-]	137749471	325623496	/nfs/dbraw/zinc/62/34/96/325623496.db2.gz	ZNCGGZCJSXXNDY-UHFFFAOYSA-N	-1	3	187.189	1.732	50	10		ADCAHM
Cc1cc(=O)oc2c(O)c([O-])ccc12	58124	342925583	/nfs/dbraw/zinc/92/55/83/342925583.db2.gz	NWQBYMPNIJXFNQ-UHFFFAOYSA-N	-1	3	192.170	1.513	50	10	biogenic,in-vitro	ADCAHM
CCCC(=O)c1cc(O)c([O-])cc1O	156963	342929447	/nfs/dbraw/zinc/92/94/47/342929447.db2.gz	SRUQARLMFOLRDN-UHFFFAOYSA-N	-1	3	196.202	1.786	50	10	endogenous,in-man	ADCAHM
[O-]c1c(O)cccc1F	164683	342930370	/nfs/dbraw/zinc/93/03/70/342930370.db2.gz	DXOSJQLIRGXWCF-UHFFFAOYSA-N	-1	3	128.102	1.237	50	10	in-vitro	ADCAHM
[O-]c1cccc(F)c1O	164683	342930371	/nfs/dbraw/zinc/93/03/71/342930371.db2.gz	DXOSJQLIRGXWCF-UHFFFAOYSA-N	-1	3	128.102	1.237	50	10	in-vitro	ADCAHM
Cc1cc(=O)[n-]n1-c1ccc(N)cc1	409810	342939348	/nfs/dbraw/zinc/93/93/48/342939348.db2.gz	NKCTXWJKFFORDT-UHFFFAOYSA-N	-1	3	189.218	1.056	50	10		ADCAHM
CN(C)Cc1cc(C=O)ccc1[O-]	19735582	343059537	/nfs/dbraw/zinc/05/95/37/343059537.db2.gz	RONWGSMHSGHRJS-UHFFFAOYSA-N	-1	3	179.219	1.266	50	10	in-vitro	ADCAHM
CN(C)Cc1cc([N+](=O)[O-])ccc1[O-]	39233636	343207069	/nfs/dbraw/zinc/20/70/69/343207069.db2.gz	GPUZZKFPWZXUSX-UHFFFAOYSA-N	-1	3	196.206	1.362	50	10		ADCAHM
Nc1ccc(-n2ccc(=O)[n-]2)cc1	80225799	343591351	/nfs/dbraw/zinc/59/13/51/343591351.db2.gz	DBFTZDQEAUSINW-UHFFFAOYSA-N	-1	3	175.191	1.160	50	10		ADCAHM
COC(=O)C(=C[O-])c1ccc(F)cc1	140661050	344001226	/nfs/dbraw/zinc/00/12/26/344001226.db2.gz	TXTDVRNCZMFXTP-TWGQIWQCSA-N	-1	3	196.177	1.898	50	10		ADCAHM
CCOC(=O)c1cc([O-])cs1	146108372	344039069	/nfs/dbraw/zinc/03/90/69/344039069.db2.gz	PJYRWPIPMSMUFE-UHFFFAOYSA-N	-1	3	172.205	1.630	50	10		ADCAHM
Cc1cscc1[O-]	202050616	344366598	/nfs/dbraw/zinc/36/65/98/344366598.db2.gz	UCMCVVBYKNQCED-UHFFFAOYSA-N	-1	3	114.169	1.762	50	10		ADCAHM
CC(C)NC(=O)c1ccc([O-])c(O)c1	223142952	344457580	/nfs/dbraw/zinc/45/75/80/344457580.db2.gz	VZOXUQWQVFVGNX-UHFFFAOYSA-N	-1	3	195.218	1.236	50	10		ADCAHM
O=c1oc2cc(O)c([O-])cc2s1	238725445	344822101	/nfs/dbraw/zinc/82/21/01/344822101.db2.gz	IFEMIQVVCZRAKE-UHFFFAOYSA-N	-1	3	184.172	1.266	50	10		ADCAHM
O=c1ccc2ccc([O-])c(O)c2o1	57753	351269802	/nfs/dbraw/zinc/26/98/02/351269802.db2.gz	ATEFPOUAMCWAQS-UHFFFAOYSA-N	-1	3	178.143	1.204	50	10	biogenic,in-vitro	ADCAHM
CC(C)=CC[C@H]1C(=O)C=C([O-])C1=O	2172768	351305484	/nfs/dbraw/zinc/30/54/84/351305484.db2.gz	LEEAJWFMWVPGJN-ZETCQYMHSA-N	-1	3	180.203	1.070	50	10		ADCAHM
[O-]c1cc(F)c(F)cc1O	6091087	351349094	/nfs/dbraw/zinc/34/90/94/351349094.db2.gz	WSCBUHJBHHOPRI-UHFFFAOYSA-N	-1	3	146.092	1.376	50	10	in-vitro	ADCAHM
[O-]c1ccccc1CN1CCOCC1	21953114	351408434	/nfs/dbraw/zinc/40/84/34/351408434.db2.gz	OYLIEVIKIUHKTG-UHFFFAOYSA-N	-1	3	193.246	1.224	50	10		ADCAHM
O=Cc1cc([O-])cs1	160609662	351757269	/nfs/dbraw/zinc/75/72/69/351757269.db2.gz	JZFPEXPXSLSWQW-UHFFFAOYSA-N	-1	3	128.152	1.266	50	10		ADCAHM
CC(C)=CC[C@@H]1C(=O)C=C([O-])C1=O	101019320	409446175	/nfs/dbraw/zinc/44/61/75/409446175.db2.gz	LEEAJWFMWVPGJN-SSDOTTSWSA-N	-1	3	180.203	1.070	50	10		ADCAHM