smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1c2c(c(C(C)=O)c(O)c(C)c2[O-])O[C@@]12CC(=O)C(C(=O)[O-])=C2C	ZINC000006483536	277815341	/nfs/dbraw/zinc/81/53/41/277815341.db2.gz	JNLCDXSLOIQRQR-GOSISDBHSA-N	-2	3	344.319	2.127	40	30		EEEBHL
C#CCOc1cccc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)c1	ZINC000096193555	463201450	/nfs/dbraw/zinc/20/14/50/463201450.db2.gz	FQSPFFCBRGDIRM-UHFFFAOYSA-N	-2	3	338.367	2.353	40	30		EEEBHL
CCCC[C@]1(C)C[C@@]2(C)C(=O)C(O)=C([O-])C3OC(C)=C([O-])C(=C32)O1	ZINC000031163869	282977951	/nfs/dbraw/zinc/97/79/51/282977951.db2.gz	LWSJDCYEVJLGHQ-UBHOCCDRSA-N	-2	3	336.384	2.317	40	30	biogenic,in-vitro	EEEBHL
CCCC[C@]1(C)C[C@@]2(C)C(=O)C(O)=C([O-])C3OC(C)=C([O-])C(=C32)O1	ZINC000107428370	463570341	/nfs/dbraw/zinc/57/03/41/463570341.db2.gz	LWSJDCYEVJLGHQ-QWPSHLGUSA-N	-2	3	336.384	2.317	40	30	biogenic,in-vitro	EEEBHL
CCCC[C@]1(C)C[C@@]2(C)C(=O)C(O)=C([O-])C3OC(C)=C([O-])C(=C32)O1	ZINC000230017055	464201674	/nfs/dbraw/zinc/20/16/74/464201674.db2.gz	LWSJDCYEVJLGHQ-ARAFLGGMSA-N	-2	3	336.384	2.317	40	30	biogenic,in-vitro	EEEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2	ZINC000000135466	462543607	/nfs/dbraw/zinc/54/36/07/462543607.db2.gz	ICTZCAHDGHPRQR-SFHVURJKSA-N	-2	3	344.319	2.127	40	30	biogenic	EEEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O2	ZINC000000135466	462543610	/nfs/dbraw/zinc/54/36/10/462543610.db2.gz	ICTZCAHDGHPRQR-SFHVURJKSA-N	-2	3	344.319	2.127	40	30	biogenic	EEEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2	ZINC000000135466	462543613	/nfs/dbraw/zinc/54/36/13/462543613.db2.gz	ICTZCAHDGHPRQR-SFHVURJKSA-N	-2	3	344.319	2.127	40	30	biogenic	EEEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O2	ZINC000053007738	214160061	/nfs/dbraw/zinc/16/00/61/214160061.db2.gz	WEYVVCKOOFYHRW-SFHVURJKSA-N	-2	3	344.319	2.127	40	30	in-vitro	EEEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2	ZINC000053007738	214160066	/nfs/dbraw/zinc/16/00/66/214160066.db2.gz	WEYVVCKOOFYHRW-SFHVURJKSA-N	-2	3	344.319	2.127	40	30	in-vitro	EEEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2	ZINC000053007738	214160069	/nfs/dbraw/zinc/16/00/69/214160069.db2.gz	WEYVVCKOOFYHRW-SFHVURJKSA-N	-2	3	344.319	2.127	40	30	in-vitro	EEEBHL
C=C1c2c(c(C(C)=O)c(O)c(C)c2[O-])O[C@]12CC(=O)C(C(=O)[O-])=C2C	ZINC000005395562	462658953	/nfs/dbraw/zinc/65/89/53/462658953.db2.gz	JNLCDXSLOIQRQR-SFHVURJKSA-N	-2	3	344.319	2.127	40	30		EEEBHL
C=CCn1c(=O)c(C(=O)Nc2ncccc2[O-])c([O-])c2ccccc21	ZINC000005817024	1351734569	/nfs/dbraw/zinc/73/45/69/1351734569.db2.gz	FWWXFRJDMGHDEZ-UHFFFAOYSA-N	-2	3	337.335	2.246	40	30		EEEBHL
C=CCn1c([O-])c(C(=O)Nc2ncccc2[O-])c(=O)c2ccccc21	ZINC000005817024	1351734571	/nfs/dbraw/zinc/73/45/71/1351734571.db2.gz	FWWXFRJDMGHDEZ-UHFFFAOYSA-N	-2	3	337.335	2.246	40	30		EEEBHL
COc1cc(/C=C\C(=O)c2c([O-])cc(C)oc2=O)cc(OC)c1[O-]	ZINC000033387544	463420651	/nfs/dbraw/zinc/42/06/51/463420651.db2.gz	NCXJIWTVFHYSKF-PLNGDYQASA-N	-2	3	332.308	2.273	40	30		EEEBHL
N#CC(=NNc1ccc(C(=O)[O-])cc1)c1nc2ccccc2c(=O)[n-]1	ZINC000019144922	212002318	/nfs/dbraw/zinc/00/23/18/212002318.db2.gz	KTCHHECYHNXNOC-HYARGMPZSA-N	-2	3	333.307	2.373	40	30		EEEBHL
CCCC[C@]1(C)C[C@@]2(C)C(=O)C(O)=C([O-])C3OC(C)=C([O-])C(=C32)O1	ZINC000253390424	464997303	/nfs/dbraw/zinc/99/73/03/464997303.db2.gz	LWSJDCYEVJLGHQ-BKPUXCOXSA-N	-2	3	336.384	2.317	40	30	biogenic,in-vitro	EEEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC([O-])=C(C(C)=O)C1=O)O2	ZINC000053007741	214160037	/nfs/dbraw/zinc/16/00/37/214160037.db2.gz	WEYVVCKOOFYHRW-GOSISDBHSA-N	-2	3	344.319	2.127	40	30	biogenic,in-vitro	EEEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)[O-])C1=O)O2	ZINC000053007741	214160039	/nfs/dbraw/zinc/16/00/39/214160039.db2.gz	WEYVVCKOOFYHRW-GOSISDBHSA-N	-2	3	344.319	2.127	40	30	biogenic,in-vitro	EEEBHL
CC(=O)c1c2c(c([O-])c(C)c1O)[C@@]1(C)C(=CC(=O)C(C(C)=O)=C1[O-])O2	ZINC000053007741	214160041	/nfs/dbraw/zinc/16/00/41/214160041.db2.gz	WEYVVCKOOFYHRW-GOSISDBHSA-N	-2	3	344.319	2.127	40	30	biogenic,in-vitro	EEEBHL
O=C1C=C(C2=CC(=O)c3cccc([O-])c3C2=O)C(=O)c2c([O-])cccc21	ZINC000001570586	284780745	/nfs/dbraw/zinc/78/07/45/284780745.db2.gz	YSWLZVWSHJYBPI-UHFFFAOYSA-N	-2	3	346.294	2.409	40	30	endogenous,in-man	EEEBHL
[O-]c1c(O)ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1O	ZINC000004737953	210264550	/nfs/dbraw/zinc/26/45/50/210264550.db2.gz	WHUPBGPEKXZVSH-REZTVBANSA-N	-2	3	336.311	2.069	40	30		EEEBHL