smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])/C=C/c1cc(Br)cc(F)c1[O-]	ZINC000044214728	175154162	/nfs/dbraw/zinc/15/41/62/175154162.db2.gz	LXTJNQLAQCGWLY-OWOJBTEDSA-N	-2	1	261.046	2.392	40	0		CEABML
O=C([O-])c1cc(=O)n(-c2ccccc2Br)[n-]1	ZINC000042411254	362091507	/nfs/dbraw/zinc/09/15/07/362091507.db2.gz	JSCGCOLHKKUWPT-UHFFFAOYSA-N	-2	1	283.081	2.039	40	0		CEABML
CC(C)c1ccc(OCc2ncc(C(=O)[O-])c(=O)[n-]2)cc1	ZINC000058038095	362605820	/nfs/dbraw/zinc/60/58/20/362605820.db2.gz	YRYMKNHJSAEKDI-UHFFFAOYSA-N	-2	1	288.303	2.171	40	0		CEABML
Cc1nc([N-]c2nc(C)cc(C)n2)sc1C(=O)[O-]	ZINC000020353427	171156708	/nfs/dbraw/zinc/15/67/08/171156708.db2.gz	GTYLDTWMVKNRNT-UHFFFAOYSA-N	-2	1	264.310	2.300	40	0		CEABML
O=C([O-])c1cc(=O)n(-c2cccc(Br)c2)[n-]1	ZINC000042411253	362091525	/nfs/dbraw/zinc/09/15/25/362091525.db2.gz	TXZXLGZKLBHDOI-UHFFFAOYSA-N	-2	1	283.081	2.039	40	0		CEABML
O=C([O-])c1cc(=O)n(-c2ccc(Br)cc2)[n-]1	ZINC000042411239	304226299	/nfs/dbraw/zinc/22/62/99/304226299.db2.gz	GSXFMNDLNSNRMQ-UHFFFAOYSA-N	-2	1	283.081	2.039	40	0		CEABML
Cc1cc(Cl)ccc1-n1[n-]c(C(=O)[O-])cc1=O	ZINC000077435064	363548089	/nfs/dbraw/zinc/54/80/89/363548089.db2.gz	ZYYDTZLZVKQRLV-UHFFFAOYSA-N	-2	1	252.657	2.238	40	0		CEABML
CC(C)c1ccccc1OCc1ncc(C(=O)[O-])c(=O)[n-]1	ZINC000058038112	362606558	/nfs/dbraw/zinc/60/65/58/362606558.db2.gz	LQZRTGCGNWIAKH-UHFFFAOYSA-N	-2	1	288.303	2.171	40	0		CEABML
O=C([O-])c1ccc(NC(=O)c2ccccc2[O-])cc1	ZINC000001555589	361207312	/nfs/dbraw/zinc/20/73/12/361207312.db2.gz	IBZSQWHMOFFVEG-UHFFFAOYSA-N	-2	1	257.245	2.343	40	0		CEABML
O=C([O-])Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1	ZINC000013058933	361417704	/nfs/dbraw/zinc/41/77/04/361417704.db2.gz	JQEHNLDJCJHUGI-UHFFFAOYSA-N	-2	1	291.328	2.115	40	0		CEABML
O=C([O-])c1ccc(C[N-]C(=O)C(Cl)(Cl)Cl)cc1	ZINC000020136946	171024676	/nfs/dbraw/zinc/02/46/76/171024676.db2.gz	QPUNPIACXSJAIA-UHFFFAOYSA-N	-2	1	296.537	2.371	40	0		CEABML
O=C([O-])c1cc(=O)n(-c2cccc(C(F)(F)F)c2)[n-]1	ZINC000048787314	260201868	/nfs/dbraw/zinc/20/18/68/260201868.db2.gz	VBTBURGKMCKOJC-UHFFFAOYSA-N	-2	1	272.182	2.295	40	0		CEABML
O=C([O-])c1ccccc1C(=O)c1cc(O)ccc1[O-]	ZINC000001670022	361214778	/nfs/dbraw/zinc/21/47/78/361214778.db2.gz	VLXYMWIODHEZLX-UHFFFAOYSA-N	-2	1	258.229	2.027	40	0		CEABML
O=C([O-])c1cc(=O)n(-c2ccc(C(F)(F)F)cc2)[n-]1	ZINC000076413339	304226415	/nfs/dbraw/zinc/22/64/15/304226415.db2.gz	VRKPVGAKNYSRJD-UHFFFAOYSA-N	-2	1	272.182	2.295	40	0		CEABML
Cc1ccc(-n2[n-]c(C(=O)[O-])cc2=O)cc1Cl	ZINC000042411240	362091516	/nfs/dbraw/zinc/09/15/16/362091516.db2.gz	GDIOYBVVJVOMSJ-UHFFFAOYSA-N	-2	1	252.657	2.238	40	0		CEABML
O=C([O-])c1cc(=O)[n-]c(SCc2ccccc2)n1	ZINC000008582169	170342016	/nfs/dbraw/zinc/34/20/16/170342016.db2.gz	IIANGSQEYFEYLM-UHFFFAOYSA-N	-2	1	262.290	2.173	40	0	in-vitro	CEABML
O=C([O-])c1cc(=O)n(-c2ccc(F)c(Cl)c2)[n-]1	ZINC000076305235	363535705	/nfs/dbraw/zinc/53/57/05/363535705.db2.gz	HGIPKJNZYWSINB-UHFFFAOYSA-N	-2	1	256.620	2.069	40	0		CEABML
COc1ccc([O-])c(C(=O)c2ccc(C(=O)[O-])cc2)c1	ZINC000003669325	361288521	/nfs/dbraw/zinc/28/85/21/361288521.db2.gz	DUEXYVVZAVQMHZ-UHFFFAOYSA-N	-2	1	272.256	2.330	40	0		CEABML
O=C([O-])c1cc(=O)n(-c2ccccc2C(F)(F)F)[n-]1	ZINC000118633007	304226401	/nfs/dbraw/zinc/22/64/01/304226401.db2.gz	CLOPIZPCTUQCHG-UHFFFAOYSA-N	-2	1	272.182	2.295	40	0		CEABML
CC(C)c1nsc([N-]c2cnn(C(C)(C)C(=O)[O-])c2)n1	ZINC000662895814	414793244	/nfs/dbraw/zinc/79/32/44/414793244.db2.gz	PWJFRCFCCSZXEG-UHFFFAOYSA-N	-2	1	295.368	2.421	40	0		CEABML
O=C([O-])c1cnc(-c2cccc3ccccc32)[n-]c1=O	ZINC000054439503	304275111	/nfs/dbraw/zinc/27/51/11/304275111.db2.gz	XJLXFNAAIBNMRS-UHFFFAOYSA-N	-2	1	266.256	2.288	40	0		CEABML
O=C([O-])c1cnc(COc2cccc3ccccc32)[n-]c1=O	ZINC000217382727	370194872	/nfs/dbraw/zinc/19/48/72/370194872.db2.gz	IXIMPXKBXJNZBA-UHFFFAOYSA-N	-2	1	296.282	2.200	40	0		CEABML
O=C([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(F)cc1	ZINC000074934417	363424286	/nfs/dbraw/zinc/42/42/86/363424286.db2.gz	KSVPTRFUYYNJLY-UHFFFAOYSA-N	-2	1	295.291	2.325	40	0		CEABML