smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc([O-])c(C=O)cc1Cc1cc(C=O)c([O-])cc1OC	ZINC000064540087	184299019	/nfs/dbraw/zinc/29/90/19/184299019.db2.gz	FRHGLBIOWCGSRN-UHFFFAOYSA-N	-2	3	316.309	2.331	1	0		DEAFHL
O=C([O-])c1oc2cc([O-])cc([O-])c2c(=O)c1-c1ccc(O)cc1	ZINC000039189525	183014962	/nfs/dbraw/zinc/01/49/62/183014962.db2.gz	MTSPIFFMYHIYCY-UHFFFAOYSA-N	-3	3	314.249	2.275	1	0		DEAFHL
CCCCCS(=O)(=O)Nc1cccc(CP(=O)([O-])[O-])c1	ZINC000040949398	183150728	/nfs/dbraw/zinc/15/07/28/183150728.db2.gz	YNJHMALBXAGSEX-UHFFFAOYSA-N	-2	3	321.335	2.296	1	0		DEAFHL
O=c1ccc2c3sc([N-]c4nc([O-])cs4)nc3ccc2o1	ZINC000040977100	183153578	/nfs/dbraw/zinc/15/35/78/183153578.db2.gz	MDIZZRFCSWNJMT-UHFFFAOYSA-N	-2	3	317.351	2.444	1	0		DEAFHL
O=C([N-]CC[C@@H]1CC(c2ccc([O-])c(F)c2)=NO1)C(F)(F)F	ZINC000043015867	183327914	/nfs/dbraw/zinc/32/79/14/183327914.db2.gz	UCWRVTGTONITDZ-MRVPVSSYSA-N	-2	3	320.242	2.093	1	0		DEAFHL
O=C([N-]CC[C@H]1CC(c2ccc([O-])c(F)c2)=NO1)C(F)(F)F	ZINC000043015870	183327926	/nfs/dbraw/zinc/32/79/26/183327926.db2.gz	UCWRVTGTONITDZ-QMMMGPOBSA-N	-2	3	320.242	2.093	1	0		DEAFHL
CC(C)CC(=O)c1c([O-])cc([O-])c(C(=O)CCCC(=O)[O-])c1O	ZINC000040933511	183148698	/nfs/dbraw/zinc/14/86/98/183148698.db2.gz	VJWJDUFPZVURQG-UHFFFAOYSA-N	-3	3	324.329	2.470	1	0		DEAFHL
C[C@]1(O)C=Cc2c3c(c([O-])cc2C1=O)-c1c(cccc1[O-])C3=O	ZINC000095553925	185379195	/nfs/dbraw/zinc/37/91/95/185379195.db2.gz	CKTLJJYDUPSLCZ-SFHVURJKSA-N	-2	3	308.289	2.270	1	0		DEAFHL
CCCCCS(=O)(=O)Nc1ccccc1CP(=O)([O-])[O-]	ZINC000040949400	183150507	/nfs/dbraw/zinc/15/05/07/183150507.db2.gz	NMRNAOQBMIHIPQ-UHFFFAOYSA-N	-2	3	321.335	2.296	1	0		DEAFHL
CCC(=O)O/C(C(=O)[O-])=C(/OC(=O)CC)c1ccc([O-])cc1	ZINC000033831852	290901313	/nfs/dbraw/zinc/90/13/13/290901313.db2.gz	ARVQXVLVLVKNDC-BUHFOSPRSA-N	-2	3	308.286	2.052	1	0	biogenic,in-vitro	DEAFHL
CCCCc1ccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])cc1	ZINC000005838558	181288604	/nfs/dbraw/zinc/28/86/04/181288604.db2.gz	KMYNACROKQZKCW-UHFFFAOYSA-N	-4	3	323.222	2.080	1	0		DEAFHL
O=C([O-])c1nc(Cc2ccc(Cl)c(Cl)c2)[nH]c(=O)c1[O-]	ZINC000042920129	183318083	/nfs/dbraw/zinc/31/80/83/183318083.db2.gz	OZDSTVKQUHMIRA-UHFFFAOYSA-N	-2	3	315.112	2.071	1	0	in-vitro	DEAFHL
[O-]c1c(-c2n[n-]c(Cc3cccnc3)n2)ncc2cccnc21	ZINC000040422919	183065452	/nfs/dbraw/zinc/06/54/52/183065452.db2.gz	JHHVTQYJSISCSQ-UHFFFAOYSA-N	-2	3	304.313	2.106	1	0		DEAFHL
CCOC(=O)c1c2c(c3[nH]c4ccccc4c3c1[O-])C(=O)[N-]C2=O	ZINC000040866914	183144643	/nfs/dbraw/zinc/14/46/43/183144643.db2.gz	FXMIYOZKPWMNLI-UHFFFAOYSA-N	-2	3	324.292	2.087	1	0		DEAFHL
Cc1cc([O-])cc(O)c1C(=O)Oc1cc(O)cc(C)c1C(=O)[O-]	ZINC000014560190	290904531	/nfs/dbraw/zinc/90/45/31/290904531.db2.gz	DANZDSKFOPOJCC-UHFFFAOYSA-N	-2	3	318.281	2.338	1	0	biogenic,in-vitro	DEAFHL
CC(=O)c1ccc([O-])c(C(=O)c2c(C)c(O)ccc2[O-])c1[O-]	ZINC000013375414	560215490	/nfs/dbraw/zinc/21/54/90/560215490.db2.gz	VWHLSTXEUJVCHE-UHFFFAOYSA-N	-3	3	302.282	2.251	1	0	biogenic,in-vitro	DEAFHL