smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c([O-])c(CC=C(C)C)c([O-])c3c2=O)ccc1O	ZINC000014821561	291563732	/nfs/dbraw/zinc/56/37/32/291563732.db2.gz	GBANFZMBHZDAOG-UHFFFAOYSA-N	-2	3	474.597	7.103	10	0	biogenic	JKAEHL
CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c([O-])c(CC=C(C)C)c([O-])c3c2=O)ccc1[O-]	ZINC000014821561	291563733	/nfs/dbraw/zinc/56/37/33/291563733.db2.gz	GBANFZMBHZDAOG-UHFFFAOYSA-N	-3	3	474.597	7.103	10	0	biogenic	JKAEHL
CC(C)(c1ccc([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1	ZINC000004654860	562933655	/nfs/dbraw/zinc/93/36/55/562933655.db2.gz	WYBOEVJIVYIEJL-UHFFFAOYSA-N	-2	3	464.979	5.711	10	0	in-vitro	JKAEHL
C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c([O-])c(C=O)c([O-])c3[C@H](c3ccccc3)[C@@H]2CC1	ZINC000263618294	570173343	/nfs/dbraw/zinc/17/33/43/570173343.db2.gz	SCJBVAONMYLOHE-SLQQJCDWSA-N	-2	3	474.597	6.725	10	0		JKAEHL
C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c([O-])c(C=O)c([O-])c3[C@@H](c3ccccc3)[C@H]2CC1	ZINC000263618293	570173390	/nfs/dbraw/zinc/17/33/90/570173390.db2.gz	SCJBVAONMYLOHE-IVEIYSBKSA-N	-2	3	474.597	6.725	10	0		JKAEHL
C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c([O-])c(C=O)c([O-])c3[C@@H](c3ccccc3)[C@@H]2CC1	ZINC000263618291	570173436	/nfs/dbraw/zinc/17/34/36/570173436.db2.gz	SCJBVAONMYLOHE-CJOBDSDUSA-N	-2	3	474.597	6.725	10	0		JKAEHL
CC(C)(C)c1cc(C(C)(C)C)c([O-])c(Sc2c(O)c(C(C)(C)C)cc(C(C)(C)C)c2O)c1[O-]	ZINC000031576221	556399456	/nfs/dbraw/zinc/39/94/56/556399456.db2.gz	JHCCIUPVUCVKIJ-UHFFFAOYSA-N	-2	3	474.707	7.850	10	0		JKAEHL
CC(C)=CCC[C@]1(C)C=Cc2c(O)ccc(-c3oc4cc([O-])cc([O-])c4c(=O)c3CC=C(C)C)c2O1	ZINC000014690591	555838136	/nfs/dbraw/zinc/83/81/36/555838136.db2.gz	JDZJUEFVZGTGIJ-SSEXGKCCSA-N	-2	3	488.580	6.996	10	0	biogenic	JKAEHL
CC(=O)CC[C@@H]1[C@H]([C@@H]2C(=O)CC[C@]2(C)[C@@H](CC(C)C)c2c([O-])c(C=O)c([O-])c(C=O)c2[O-])C1(C)C	ZINC000033973265	569639433	/nfs/dbraw/zinc/63/94/33/569639433.db2.gz	KGPNGYABEKLGJP-LUTMTBRBSA-N	-3	3	486.605	5.185	10	0	endogenous,in-man	JKAEHL
CC(=O)CC[C@@H]1[C@H]([C@@H]2C(=O)CC[C@]2(C)[C@H](CC(C)C)c2c([O-])c(C=O)c([O-])c(C=O)c2[O-])C1(C)C	ZINC000098214457	569751029	/nfs/dbraw/zinc/75/10/29/569751029.db2.gz	KGPNGYABEKLGJP-FXYQFJFOSA-N	-3	3	486.605	5.185	10	0	endogenous,in-man	JKAEHL
COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1c([O-])[n-]c2ccccc2c1=O	ZINC000003037955	194214586	/nfs/dbraw/zinc/21/45/86/194214586.db2.gz	POMXVCGBTJUHMW-UHFFFAOYSA-N	-2	3	470.403	5.306	10	0		JKAEHL
CC(C)=CCC[C@@]1(C)C=Cc2c(O)ccc(-c3oc4cc([O-])cc([O-])c4c(=O)c3CC=C(C)C)c2O1	ZINC000014690593	555838091	/nfs/dbraw/zinc/83/80/91/555838091.db2.gz	JDZJUEFVZGTGIJ-PMERELPUSA-N	-2	3	488.580	6.996	10	0	biogenic	JKAEHL
O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(Oc3ccccc3)c2)c(Br)c1	ZINC000014969281	563009571	/nfs/dbraw/zinc/00/95/71/563009571.db2.gz	NHYQPCDQZSMCBN-UHFFFAOYSA-N	-2	3	494.135	6.129	10	0		JKAEHL
C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c([O-])c(C=O)c([O-])c3[C@H](c3ccccc3)[C@H]2CC1	ZINC000263618292	570173413	/nfs/dbraw/zinc/17/34/13/570173413.db2.gz	SCJBVAONMYLOHE-DZTGCBEVSA-N	-2	3	474.597	6.725	10	0		JKAEHL
COc1c(N)c(O)c(CC=C(C)C)c(-c2coc3cc([O-])cc([O-])c3c2=O)c1CC=C(C)C	ZINC000000899895	560179464	/nfs/dbraw/zinc/17/94/64/560179464.db2.gz	FZVQFYVMVHEMPU-UHFFFAOYSA-N	-2	3	451.519	5.185	10	0	in-vitro	JKAEHL
CC(=O)CC[C@@H]1[C@H]([C@H]2C(=O)CC[C@]2(C)[C@H](CC(C)C)c2c([O-])c(C=O)c([O-])c(C=O)c2[O-])C1(C)C	ZINC000038749381	563135365	/nfs/dbraw/zinc/13/53/65/563135365.db2.gz	KGPNGYABEKLGJP-XTZMCNFWSA-N	-3	3	486.605	5.185	10	0	biogenic	JKAEHL
C/C=C(C)/C=C/C=C/[C@H](OC)[C@@H](C)[C@@H](OC)[C@@H](C)CCc1oc2cc([O-])cc([O-])c2c(=O)c1C	ZINC000001532465	560181884	/nfs/dbraw/zinc/18/18/84/560181884.db2.gz	BPELVOOPJCBAGM-GEJNJBTGSA-N	-2	3	470.606	5.826	10	0	in-vitro	JKAEHL
CCCCCc1cc2cc([O-])cc(Oc3c(O)cc(O)c(C(=O)[O-])c3CCCCC)c2c(=O)o1	ZINC000001650233	562922360	/nfs/dbraw/zinc/92/23/60/562922360.db2.gz	BRRNOCJIAXDCCX-UHFFFAOYSA-N	-2	3	470.518	5.866	10	0		JKAEHL
CC(=O)CC[C@@H]1[C@H]([C@H]2C(=O)CC[C@]2(C)[C@@H](CC(C)C)c2c([O-])c(C=O)c([O-])c(C=O)c2[O-])C1(C)C	ZINC000033973264	563111518	/nfs/dbraw/zinc/11/15/18/563111518.db2.gz	KGPNGYABEKLGJP-IGTSPWJPSA-N	-3	3	486.605	5.185	10	0	biogenic	JKAEHL