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-])CSc1cc([N-]S(=O)(=O)c2ccc(Br)cc2)c2ccccc2c1O	ZINC000004149952	194381744	/nfs/dbraw/zinc/38/17/44/194381744.db2.gz	WUGANDSUVKXMEC-UHFFFAOYSA-N	-2	1	468.350	4.285	50	10	in-vitro	JICAML
COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(C)cc3C)CC2)cc1	ZINC000032961938	569602547	/nfs/dbraw/zinc/60/25/47/569602547.db2.gz	QEAGFJNWDOHJAQ-UHFFFAOYSA-N	-2	1	495.601	4.138	50	10		JICAML
COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1	ZINC000032961939	569602551	/nfs/dbraw/zinc/60/25/51/569602551.db2.gz	ZTIUOBNMKMKJRR-UHFFFAOYSA-N	-2	1	495.601	4.138	50	10		JICAML
COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cc(C)ccc3C)CC2)cc1	ZINC000032961936	569602583	/nfs/dbraw/zinc/60/25/83/569602583.db2.gz	LHOLDMLINGMVFQ-UHFFFAOYSA-N	-2	1	495.601	4.138	50	10		JICAML
O=C1[N-]N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)cc(Br)c1[O-]	ZINC000083327356	569708709	/nfs/dbraw/zinc/70/87/09/569708709.db2.gz	NPWDBFMYLLMPMX-LFYBBSHMSA-N	-2	1	472.520	4.032	50	10		JICAML
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000110454987	569860838	/nfs/dbraw/zinc/86/08/38/569860838.db2.gz	NWJLXYKAYZWAEE-LTGZKZEYSA-N	-2	1	462.531	4.215	50	10		JICAML
Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)c3ccc(C)cc3)c([O-])c3ncccc23)cc1	ZINC000009546572	555342204	/nfs/dbraw/zinc/34/22/04/555342204.db2.gz	OUORSLHMFVZAIB-UHFFFAOYSA-N	-2	1	468.556	4.191	50	10		JICAML
O=C1[N-]C(=S)SC1=Cc1ccccc1OCOc1ccccc1C=C1SC(=S)[N-]C1=O	ZINC000012375282	555962246	/nfs/dbraw/zinc/96/22/46/555962246.db2.gz	XSKOUVCDGQTWBO-ZAGBYUSBSA-N	-2	1	486.621	4.080	50	10		JICAML
COc1cc(S(=O)(=O)[N-]c2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000013575722	555514668	/nfs/dbraw/zinc/51/46/68/555514668.db2.gz	NWJLXYKAYZWAEE-PGMHBOJBSA-N	-2	1	462.531	4.215	50	10		JICAML
COc1ccc(S(=O)(=O)c2c([O-])c(C)cc([N-]S(=O)(=O)c3ccccc3)c2C(C)C)cc1	ZINC000003620745	194341990	/nfs/dbraw/zinc/34/19/90/194341990.db2.gz	DYCBCRKVDSWDKU-UHFFFAOYSA-N	-2	1	475.588	4.466	50	10		JICAML
O=C1[N-]N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)cc(Br)c1[O-]	ZINC000003136661	194230566	/nfs/dbraw/zinc/23/05/66/194230566.db2.gz	LAZNDDORGAJZHF-WUXMJOGZSA-N	-2	1	472.520	4.032	50	10		JICAML
CCc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000032961940	569602577	/nfs/dbraw/zinc/60/25/77/569602577.db2.gz	VOYDGSXMTNOBOR-UHFFFAOYSA-N	-2	1	495.601	4.083	50	10		JICAML
O=C1C=C(S(=O)(=O)[O-])C=C2C=C(S(=O)(=O)[O-])C(=NNc3cccc4ccccc43)C(O)=C12	ZINC000003954003	194367217	/nfs/dbraw/zinc/36/72/17/194367217.db2.gz	NMBIMCYCRFBUAF-QURGRASLSA-N	-2	1	474.472	4.313	50	10	in-vitro	JICAML
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1cccc2ccccc21	ZINC000003954003	194367221	/nfs/dbraw/zinc/36/72/21/194367221.db2.gz	NMBIMCYCRFBUAF-QURGRASLSA-N	-3	1	474.472	4.313	50	10	in-vitro	JICAML
Cc1ccc(S(=O)(=O)c2cc([O-])c3ccccc3c2[N-]S(=O)(=O)c2ccccc2)cc1	ZINC000001426322	194119083	/nfs/dbraw/zinc/11/90/83/194119083.db2.gz	QFJOVTZHSIUWDR-UHFFFAOYSA-N	-2	1	453.541	4.487	50	10		JICAML
CCN(CC)c1ccc(NN=C2C(O)=C3C(=O)C=C(S(=O)(=O)[O-])C=C3C=C2S(=O)(=O)[O-])cc1	ZINC000254624185	570106036	/nfs/dbraw/zinc/10/60/36/570106036.db2.gz	OTSPYZDKVBQITH-UHFFFAOYSA-N	-2	1	495.535	4.006	50	10		JICAML
CCN(CC)c1ccc(N=Nc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c32)c(O)c1	ZINC000043505205	520884762	/nfs/dbraw/zinc/88/47/62/520884762.db2.gz	LDQGUZFHJKOWGX-QURGRASLSA-N	-3	1	495.535	4.006	50	10		JICAML