smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)[N-]c1ccccc1[N-]S(=O)(=O)c1cccc2nonc21	ZINC000083987622	571064795	/nfs/dbraw/zinc/06/47/95/571064795.db2.gz	URCWAHJGWWUYIU-UHFFFAOYSA-N	-2	1	368.396	1.395	50	10		FDCAML
COc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000020149587	206330758	/nfs/dbraw/zinc/33/07/58/206330758.db2.gz	IUKVYUKECKXHTQ-UHFFFAOYSA-N	-2	1	370.770	1.567	50	10		FDCAML
COc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000020149587	206330763	/nfs/dbraw/zinc/33/07/63/206330763.db2.gz	IUKVYUKECKXHTQ-UHFFFAOYSA-N	-2	1	370.770	1.567	50	10		FDCAML
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000020149587	206330764	/nfs/dbraw/zinc/33/07/64/206330764.db2.gz	IUKVYUKECKXHTQ-UHFFFAOYSA-N	-2	1	370.770	1.567	50	10		FDCAML
COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)c1[O-]	ZINC000001161420	518227846	/nfs/dbraw/zinc/22/78/46/518227846.db2.gz	KRYGFSKXBRTZMU-QPEQYQDCSA-N	-2	1	373.296	1.910	50	10		FDCAML
O=C([O-])c1cc(=O)n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)[n-]1	ZINC000004577195	207029402	/nfs/dbraw/zinc/02/94/02/207029402.db2.gz	YVFMPXVMGPZCRS-UHFFFAOYSA-N	-3	1	353.139	1.417	50	10		FDCAML
O=C([O-])c1cc(=O)n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)[nH]1	ZINC000004577195	207029406	/nfs/dbraw/zinc/02/94/06/207029406.db2.gz	YVFMPXVMGPZCRS-UHFFFAOYSA-N	-2	1	353.139	1.417	50	10		FDCAML
CN1C(=O)/C(=C\c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[N-]C1=S	ZINC000009286870	207264914	/nfs/dbraw/zinc/26/49/14/207264914.db2.gz	MNEIOLMUJVJYMT-WQLSENKSSA-N	-2	1	356.359	1.901	50	10		FDCAML
O=C(Nc1cc(=O)n(-c2ccccc2)[n-]1)c1cccc(S(=O)(=O)[O-])c1	ZINC000002163812	518237909	/nfs/dbraw/zinc/23/79/09/518237909.db2.gz	WLJRDNBJIVOOPC-UHFFFAOYSA-N	-2	1	359.363	1.414	50	10		FDCAML
O=C([O-])COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000020166246	518844696	/nfs/dbraw/zinc/84/46/96/518844696.db2.gz	KTMFVRUUDZMGQQ-UHFFFAOYSA-N	-2	1	369.127	1.502	50	10		FDCAML
O=C([O-])COc1ccc(Br)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000020166246	518844703	/nfs/dbraw/zinc/84/47/03/518844703.db2.gz	KTMFVRUUDZMGQQ-UHFFFAOYSA-N	-2	1	369.127	1.502	50	10		FDCAML
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(C=C3C(=O)NC(=O)NC3=O)o2)c1	ZINC000008306445	207227493	/nfs/dbraw/zinc/22/74/93/207227493.db2.gz	RXFJRHCXIBPFBU-UHFFFAOYSA-N	-2	1	370.273	1.092	50	10		FDCAML
O=C([O-])COc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000004704645	518308169	/nfs/dbraw/zinc/30/81/69/518308169.db2.gz	QRGFSCWVSONHQQ-UHFFFAOYSA-N	-2	1	359.121	1.206	50	10		FDCAML
O=C([O-])COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000004704645	518308174	/nfs/dbraw/zinc/30/81/74/518308174.db2.gz	QRGFSCWVSONHQQ-UHFFFAOYSA-N	-2	1	359.121	1.206	50	10		FDCAML
O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1cc([N+](=O)[O-])ccc1[O-]	ZINC000019804776	518837112	/nfs/dbraw/zinc/83/71/12/518837112.db2.gz	ADOJSDOUCYYVKI-FMIVXFBMSA-N	-2	1	368.305	1.879	50	10		FDCAML
COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1[N+](=O)[O-]	ZINC000035685979	204347968	/nfs/dbraw/zinc/34/79/68/204347968.db2.gz	CNJQWYNBQGLTIX-UHFFFAOYSA-N	-2	1	368.323	1.808	50	10		FDCAML
COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1[O-]	ZINC000032099605	519483550	/nfs/dbraw/zinc/48/35/50/519483550.db2.gz	BLTFJZUAEGOQDN-JYRVWZFOSA-N	-2	1	355.306	1.770	50	10		FDCAML
C=C([O-])C(=NNc1ccc(S(=O)(=O)[N-]C(C)=O)cc1)C(=O)OCC	ZINC000111479277	570932818	/nfs/dbraw/zinc/93/28/18/570932818.db2.gz	GVBYNWWXIIRMAG-YOXRYGNQSA-N	-2	1	355.372	1.948	50	10		FDCAML
O=C([O-])CC1(CNC=C2C(=O)[N-]C(=S)N(C3CC3)C2=O)CCCCC1	ZINC000020622048	518855415	/nfs/dbraw/zinc/85/54/15/518855415.db2.gz	MDSIWXQNAFQMRO-XFXZXTDPSA-N	-2	1	365.455	1.291	50	10		FDCAML
CN1C(=O)/C(=C/c2ccc(-c3ccccc3C(=O)[O-])o2)C(=O)[N-]C1=S	ZINC000002265226	210386256	/nfs/dbraw/zinc/38/62/56/210386256.db2.gz	MNEIOLMUJVJYMT-XYOKQWHBSA-N	-2	1	356.359	1.901	50	10		FDCAML
COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000020149532	220315728	/nfs/dbraw/zinc/31/57/28/220315728.db2.gz	NWGHKZLYGZGDQI-UHFFFAOYSA-N	-2	1	354.702	1.402	50	10		FDCAML
COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000020149532	220315730	/nfs/dbraw/zinc/31/57/30/220315730.db2.gz	NWGHKZLYGZGDQI-UHFFFAOYSA-N	-2	1	354.702	1.402	50	10		FDCAML
O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)ccc1O	ZINC000226862685	537569529	/nfs/dbraw/zinc/56/95/29/537569529.db2.gz	YILPJVGHBHCKFK-UHFFFAOYSA-N	-2	1	356.287	1.939	50	10		FDCAML
CCN1C(=O)/C(=C/c2cn(CC(=O)[O-])c3ccccc23)C(=O)[N-]C1=S	ZINC000004675490	518306880	/nfs/dbraw/zinc/30/68/80/518306880.db2.gz	VEERAJBGRCRZIJ-KPKJPENVSA-N	-2	1	357.391	1.373	50	10		FDCAML