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-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccccc3c2O)c2ccccc21	ZINC000004411270	194389658	/nfs/dbraw/zinc/38/96/58/194389658.db2.gz	TVWOWDDBXAFQDG-QURGRASLSA-N	-2	1	458.473	4.607	50	10	in-vitro	JJCAML
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)c(C)c2)c1=O	ZINC000101124933	569783681	/nfs/dbraw/zinc/78/36/81/569783681.db2.gz	UTIUIRXSTHKGLO-XQNSMLJCSA-N	-2	1	490.585	4.831	50	10		JJCAML
COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O	ZINC000101129072	569783814	/nfs/dbraw/zinc/78/38/14/569783814.db2.gz	RFJBNWFBLALGGQ-CJLVFECKSA-N	-2	1	490.585	4.831	50	10		JJCAML
COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O	ZINC000008575650	569592041	/nfs/dbraw/zinc/59/20/41/569592041.db2.gz	RRIYWKSCJXUFHN-XQNSMLJCSA-N	-2	1	490.585	4.831	50	10		JJCAML
COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000013575717	555514334	/nfs/dbraw/zinc/51/43/34/555514334.db2.gz	GYQJCADMBAXLMJ-LTGZKZEYSA-N	-2	1	476.558	4.523	50	10		JJCAML
O=C([O-])CCSc1cc([N-]S(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O	ZINC000008870698	554765621	/nfs/dbraw/zinc/76/56/21/554765621.db2.gz	GRISDDUMMRDKDQ-UHFFFAOYSA-N	-2	1	482.377	4.676	50	10		JJCAML
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O	ZINC000013575964	555514946	/nfs/dbraw/zinc/51/49/46/555514946.db2.gz	KPKLQNKOQWILSR-QNGOZBTKSA-N	-2	1	496.976	4.868	50	10		JJCAML
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cccc3ccccc32)ccc1O	ZINC000006023905	554500586	/nfs/dbraw/zinc/50/05/86/554500586.db2.gz	NBCJHBXLFILMNJ-FQEVSTJZSA-N	-2	1	495.475	4.513	50	10		JJCAML
O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc(O)cc2Sc2nc3ccccc3s2)c1	ZINC000002858535	554384962	/nfs/dbraw/zinc/38/49/62/554384962.db2.gz	ILGFHGLCLIHPGI-UHFFFAOYSA-N	-2	1	458.542	4.652	50	10		JJCAML
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O	ZINC000101114152	569783350	/nfs/dbraw/zinc/78/33/50/569783350.db2.gz	HECOLHIBBZRRTH-RCCKNPSSSA-N	-2	1	496.976	4.868	50	10		JJCAML
COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000109037086	569860349	/nfs/dbraw/zinc/86/03/49/569860349.db2.gz	XKMUAMYCBDLYSN-CJLVFECKSA-N	-2	1	476.558	4.523	50	10		JJCAML
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2cccc(Cl)c2)c1=O	ZINC000101125064	569783754	/nfs/dbraw/zinc/78/37/54/569783754.db2.gz	KPKLQNKOQWILSR-RCCKNPSSSA-N	-2	1	496.976	4.868	50	10		JJCAML
CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cccc3ccccc32)ccc1O	ZINC000006023906	554500492	/nfs/dbraw/zinc/50/04/92/554500492.db2.gz	NBCJHBXLFILMNJ-HXUWFJFHSA-N	-2	1	495.475	4.513	50	10		JJCAML
COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000095276477	569722172	/nfs/dbraw/zinc/72/21/72/569722172.db2.gz	GYQJCADMBAXLMJ-PGMHBOJBSA-N	-2	1	476.558	4.523	50	10		JJCAML
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)n1	ZINC000100497987	569762440	/nfs/dbraw/zinc/76/24/40/569762440.db2.gz	SYBRAXQQUDMXMT-SWRBISBUSA-N	-2	1	477.528	4.519	50	10		JJCAML
COc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000095276476	569722238	/nfs/dbraw/zinc/72/22/38/569722238.db2.gz	XKMUAMYCBDLYSN-JWGURIENSA-N	-2	1	476.558	4.523	50	10		JJCAML
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O	ZINC000100502126	569762930	/nfs/dbraw/zinc/76/29/30/569762930.db2.gz	OOKHTYFGXUQQFD-JWGURIENSA-N	-2	1	476.558	4.523	50	10		JJCAML
O=S(=O)([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccccc3c2O)c2ccccc21	ZINC000012358989	527260318	/nfs/dbraw/zinc/26/03/18/527260318.db2.gz	TVWOWDDBXAFQDG-DQRAZIAOSA-N	-2	1	458.473	4.607	50	10	endogenous,in-man	JJCAML
COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O	ZINC000008440246	554591244	/nfs/dbraw/zinc/59/12/44/554591244.db2.gz	RFJBNWFBLALGGQ-JWGURIENSA-N	-2	1	490.585	4.831	50	10		JJCAML
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(Cl)cc2)c1=O	ZINC000013575898	555514859	/nfs/dbraw/zinc/51/48/59/555514859.db2.gz	HECOLHIBBZRRTH-QNGOZBTKSA-N	-2	1	496.976	4.868	50	10		JJCAML
O=S(=O)([O-])c1ccc2c(ccc(O)c2N=Nc2ccc(S(=O)(=O)[O-])c3ccccc23)c1	ZINC000033839051	569636147	/nfs/dbraw/zinc/63/61/47/569636147.db2.gz	NLWPUNWFCUWCEU-QURGRASLSA-N	-2	1	458.473	4.607	50	10	endogenous,in-man	JJCAML
O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3O)[C@@H]2C(=O)N1c1ccc(F)cc1	ZINC000136643185	569864722	/nfs/dbraw/zinc/86/47/22/569864722.db2.gz	GOSURHXZEBZUIP-QKNQBKEWSA-N	-2	1	473.287	4.889	50	10		JJCAML
O=S(=O)([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccccc3c2O)c2ccccc21	ZINC000245189324	570054578	/nfs/dbraw/zinc/05/45/78/570054578.db2.gz	TVWOWDDBXAFQDG-UHFFFAOYSA-N	-2	1	458.473	4.607	50	10		JJCAML