smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)ccc1OC	ZINC000026111873	556243508	/nfs/dbraw/zinc/24/35/08/556243508.db2.gz	VFSSODSNSJCNBG-UHFFFAOYSA-N	-2	1	482.565	2.113	40	0		JEABML
O=C1CCCN1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1	ZINC000216329142	569878362	/nfs/dbraw/zinc/87/83/62/569878362.db2.gz	IJMUEHQXLVQTKS-UHFFFAOYSA-N	-2	1	473.536	2.205	40	0		JEABML
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)[O-])c(O)c(C(=O)[O-])c(C)c1O2	ZINC000004164596	194381921	/nfs/dbraw/zinc/38/19/21/194381921.db2.gz	VEGGRTFDFMUBPD-ONEGZZNKSA-N	-2	1	472.358	2.234	40	0	biogenic,in-vitro	JEABML
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C\C(=O)[O-])c(O)c(C(=O)[O-])c(C)c1O2	ZINC000009302293	555075017	/nfs/dbraw/zinc/07/50/17/555075017.db2.gz	VEGGRTFDFMUBPD-ARJAWSKDSA-N	-2	1	472.358	2.234	40	0		JEABML
Cc1ccnc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)n1	ZINC000044883774	525699719	/nfs/dbraw/zinc/69/97/19/525699719.db2.gz	ISTJFQOOQWDOPD-UHFFFAOYSA-N	-2	1	462.509	2.158	40	0		JEABML
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1OC	ZINC000020039416	555612808	/nfs/dbraw/zinc/61/28/08/555612808.db2.gz	SZVWGHLNDGSVBK-UHFFFAOYSA-N	-2	1	476.536	2.051	40	0		JEABML
O=C1CCC(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000225081782	569973712	/nfs/dbraw/zinc/97/37/12/569973712.db2.gz	WGUVQZNTHVYBRQ-UHFFFAOYSA-N	-2	1	492.560	2.398	40	0		JEABML
COc1cc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cc(I)c1OCC(=O)[O-]	ZINC000409193652	570162776	/nfs/dbraw/zinc/16/27/76/570162776.db2.gz	KURNNRALUSENLH-WZUFQYTHSA-N	-2	1	491.263	2.408	40	0		JEABML
COc1cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc(I)c1OCC(=O)[O-]	ZINC000409193652	570162777	/nfs/dbraw/zinc/16/27/77/570162777.db2.gz	KURNNRALUSENLH-WZUFQYTHSA-N	-2	1	491.263	2.408	40	0		JEABML
Cc1cc(S(=O)(=O)[O-])c(NC(=O)C(=O)Cc2cc(=O)oc3cc([O-])ccc23)cc1Cl	ZINC000001630310	194129724	/nfs/dbraw/zinc/12/97/24/194129724.db2.gz	DZNKBAMBDVHWLE-UHFFFAOYSA-N	-2	1	451.840	2.457	40	0		JEABML
COc1cc([N-]S(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)nc(OC)n1	ZINC000011851901	555835177	/nfs/dbraw/zinc/83/51/77/555835177.db2.gz	JVFGPJSQDPNYFH-UHFFFAOYSA-N	-2	1	468.488	2.235	40	0		JEABML
Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)cc1	ZINC000002243080	554110309	/nfs/dbraw/zinc/11/03/09/554110309.db2.gz	QVLDIIYDXICVCJ-UHFFFAOYSA-N	-3	1	473.506	2.148	40	0		JEABML
CCOc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)c(Br)c(Br)c1[O-]	ZINC000408589570	570208803	/nfs/dbraw/zinc/20/88/03/570208803.db2.gz	DUOCVYUXIRNQIT-XVNBXDOJSA-N	-2	1	464.066	2.293	40	0		JEABML
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)ccc1OC	ZINC000020035710	555610193	/nfs/dbraw/zinc/61/01/93/555610193.db2.gz	NJSOZRHYXQEBIJ-UHFFFAOYSA-N	-2	1	490.563	2.442	40	0		JEABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3onc(C)c3C)cc2)cc1N	ZINC000019419325	556347889	/nfs/dbraw/zinc/34/78/89/556347889.db2.gz	CVSCTYVBWXSTOU-UHFFFAOYSA-N	-2	1	452.514	2.484	40	0		JEABML
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1OC	ZINC000013948397	555658712	/nfs/dbraw/zinc/65/87/12/555658712.db2.gz	XQVIOXLHUWCJCM-UHFFFAOYSA-N	-2	1	450.498	2.095	40	0		JEABML