smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)([O-])c1c(Cl)c(Cl)c([O-])c2ncccc21	ZINC000005933609	170157732	/nfs/dbraw/zinc/15/77/32/170157732.db2.gz	WVHUFCQKUTVQNX-UHFFFAOYSA-N	-2	0	294.115	2.494	1	0		CEAFRL
O=C([O-])c1nc(-c2cc3ccccc3s2)[n-]c(=O)c1O	ZINC000009691985	170384491	/nfs/dbraw/zinc/38/44/91/170384491.db2.gz	BGCFNPHQWGPTSW-UHFFFAOYSA-N	-2	0	288.284	2.468	1	0		CEAFRL
O=C([O-])c1c([O-])c(=O)[nH]c2cc(Cl)cc(Cl)c21	ZINC000027556928	171521347	/nfs/dbraw/zinc/52/13/47/171521347.db2.gz	FYMAVFPHFBYNNM-UHFFFAOYSA-N	-2	0	274.059	2.239	1	0		CEAFRL
CC(C)NC(=O)c1ccc(C(F)(F)P(=O)([O-])[O-])cc1	ZINC000049531019	519717031	/nfs/dbraw/zinc/71/70/31/519717031.db2.gz	QIZOZUOXLQEDKW-UHFFFAOYSA-N	-2	0	293.206	2.052	1	0		CEAFRL
O=C([O-])C(=O)C=C([O-])c1ccc(-c2ccccc2)o1	ZINC000028372265	171557230	/nfs/dbraw/zinc/55/72/30/171557230.db2.gz	XYHPLPFTLHGQMS-UHFFFAOYSA-N	-2	0	258.229	2.173	1	0		CEAFRL
C=C(C(=O)[O-])[C@H](CCCCCCCC(=O)OC)C(=O)[O-]	ZINC000013433987	560216817	/nfs/dbraw/zinc/21/68/17/560216817.db2.gz	IOUNJEVHPQCKKE-NSHDSACASA-N	-2	0	286.324	2.232	1	0	in-vitro	CEAFRL
O=C([O-])c1cccc(-c2cccc(C(=O)[O-])c2C(=O)[O-])c1	ZINC000045261543	175337308	/nfs/dbraw/zinc/33/73/08/175337308.db2.gz	CKPUIUBXODROBM-UHFFFAOYSA-N	-3	0	286.239	2.448	1	0		CEAFRL
O=c1cc([O-])nc2c(-c3ccc(Cl)cc3)c[n-]n21	ZINC000039651380	174171740	/nfs/dbraw/zinc/17/17/40/174171740.db2.gz	LTWAQUUFQHRERA-UHFFFAOYSA-N	-2	0	261.668	2.461	1	0		CEAFRL
C[C@@H](c1ccc(Br)cc1)C(C(=O)[O-])C(=O)[O-]	ZINC000006437373	170201461	/nfs/dbraw/zinc/20/14/61/170201461.db2.gz	TYGVBFOMMPIOEY-LURJTMIESA-N	-2	0	287.109	2.338	1	0		CEAFRL
Cc1ccc(C(=O)C[C@H](SCC(=O)[O-])C(=O)[O-])cc1C	ZINC000028469595	171559811	/nfs/dbraw/zinc/55/98/11/171559811.db2.gz	FQDJNKNWOMEAGN-LBPRGKRZSA-N	-2	0	296.344	2.147	1	0		CEAFRL
O=C([O-])c1cccc(-c2ccccc2O)c1C(=O)[O-]	ZINC000045254758	175336697	/nfs/dbraw/zinc/33/66/97/175336697.db2.gz	KBIMQIZYSJKMFU-UHFFFAOYSA-N	-2	0	258.229	2.456	1	0		CEAFRL
CCCn1c2ccccc2c(CC(=O)[O-])c1C(=O)[O-]	ZINC000000269788	169592947	/nfs/dbraw/zinc/59/29/47/169592947.db2.gz	MXCIVPOONWLDBN-UHFFFAOYSA-N	-2	0	261.277	2.377	1	0		CEAFRL
O=C([O-])C(O)=CC(=O)C=C([O-])c1cccc2ccccc21	ZINC000101046023	581102016	/nfs/dbraw/zinc/10/20/16/581102016.db2.gz	NEXQHAUMDHNKST-UHFFFAOYSA-N	-2	0	284.267	2.026	1	0		CEAFRL
Cc1oc(C(=O)[O-])cc1CSC[C@H](C)C(=O)[O-]	ZINC000040828795	184550339	/nfs/dbraw/zinc/55/03/39/184550339.db2.gz	ZKIDELUROHTLAV-LURJTMIESA-N	-2	0	258.295	2.240	1	0		CEAFRL
O=C([O-])c1cccc(-c2cccc(O)c2)c1C(=O)[O-]	ZINC000045245840	175336355	/nfs/dbraw/zinc/33/63/55/175336355.db2.gz	RFLBYSFLBRQMSE-UHFFFAOYSA-N	-2	0	258.229	2.456	1	0		CEAFRL
O=C([O-])c1ccc(O)c(-c2cc(C(=O)[O-])ccc2O)c1	ZINC000103266296	185823043	/nfs/dbraw/zinc/82/30/43/185823043.db2.gz	VGVSRIHLEXTDBG-UHFFFAOYSA-N	-2	0	274.228	2.161	1	0		CEAFRL
O=C([O-])COc1cc(F)cc(-c2ccc(C(=O)[O-])cn2)c1	ZINC000095595066	185014389	/nfs/dbraw/zinc/01/43/89/185014389.db2.gz	JGGHMGTXTAKFQV-UHFFFAOYSA-N	-2	0	291.234	2.049	1	0	in-vitro	CEAFRL
O=C(Oc1cccc(OP(=O)([O-])[O-])c1)c1ccccc1	ZINC000096931996	185131944	/nfs/dbraw/zinc/13/19/44/185131944.db2.gz	OFWVYFAAUXIOFV-UHFFFAOYSA-N	-2	0	294.199	2.377	1	0		CEAFRL
O=C([O-])[C@@H]1Cc2cccc3cccc(c32)C[C@H]1C(=O)[O-]	ZINC000013532655	170559420	/nfs/dbraw/zinc/55/94/20/170559420.db2.gz	JMFDCZKBZIVBQT-CHWSQXEVSA-N	-2	0	270.284	2.340	1	0		CEAFRL
Cc1cc2c(cc1Cl)[nH]c(C(=O)[O-])c2CC(=O)[O-]	ZINC000013821245	170598746	/nfs/dbraw/zinc/59/87/46/170598746.db2.gz	QAYNPGLXRUVHNV-UHFFFAOYSA-N	-2	0	267.668	2.455	1	0		CEAFRL
CC1(C)CCC(=O)c2c1ccc(C(=O)[O-])c2C(=O)[O-]	ZINC000021998387	280918013	/nfs/dbraw/zinc/91/80/13/280918013.db2.gz	CMWOBKBCGRAJAG-UHFFFAOYSA-N	-2	0	262.261	2.337	1	0		CEAFRL
O=C1C=C([O-])C2=C([O-])C(c3ccc(O)cc3)C(=O)OC2=C1	ZINC000095099478	560062295	/nfs/dbraw/zinc/06/22/95/560062295.db2.gz	XWHJDPLZZUQKSB-UHFFFAOYSA-N	-2	0	286.239	2.282	1	0	biogenic,in-vitro	CEAFRL
O=C([O-])c1cccc(-c2ccc(O)cc2)c1C(=O)[O-]	ZINC000045245841	175336435	/nfs/dbraw/zinc/33/64/35/175336435.db2.gz	YBOMNBAPMQXIHR-UHFFFAOYSA-N	-2	0	258.229	2.456	1	0		CEAFRL