smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1[n-]c(Br)c2c(=NCCNC(=O)C/N=C3/[N-]S(=O)(=O)c4ccccc43)ncnc1-2	ZINC000729458601	1067890968	/nfs/dbraw/zinc/89/09/68/1067890968.db2.gz	FTIDLVFCZFBLAR-UHFFFAOYSA-N	-2	3	493.347	-0.234	20	30		JBEDHL
C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cccc(-n2cnnn2)c1	ZINC000916173860	1068132268	/nfs/dbraw/zinc/13/22/68/1068132268.db2.gz	YEYVAKRNEKDKSN-LLVKDONJSA-N	-2	3	461.485	-0.406	20	30		JBEDHL
C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cccc(-n2cnnn2)c1	ZINC000916173861	1068132347	/nfs/dbraw/zinc/13/23/47/1068132347.db2.gz	YEYVAKRNEKDKSN-NSHDSACASA-N	-2	3	461.485	-0.406	20	30		JBEDHL
C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)CCN1C(=O)c2ccccc2C1=O	ZINC000916185557	1068132187	/nfs/dbraw/zinc/13/21/87/1068132187.db2.gz	ZFADIPPFZSZJCV-GFCCVEGCSA-N	-2	3	490.519	-0.144	20	30		JBEDHL
C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)CCN1C(=O)c2ccccc2C1=O	ZINC000916185561	1068132250	/nfs/dbraw/zinc/13/22/50/1068132250.db2.gz	ZFADIPPFZSZJCV-LBPRGKRZSA-N	-2	3	490.519	-0.144	20	30		JBEDHL
C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1ncccc1C(=O)N(C)C	ZINC000916189617	1068133463	/nfs/dbraw/zinc/13/34/63/1068133463.db2.gz	FOQYHMITRRUWHF-LLVKDONJSA-N	-2	3	465.513	-0.285	20	30		JBEDHL
C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1ncccc1C(=O)N(C)C	ZINC000916189618	1068133509	/nfs/dbraw/zinc/13/35/09/1068133509.db2.gz	FOQYHMITRRUWHF-NSHDSACASA-N	-2	3	465.513	-0.285	20	30		JBEDHL
C[C@@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cccc(-c2nnnn2C)c1	ZINC000917439017	1068169100	/nfs/dbraw/zinc/16/91/00/1068169100.db2.gz	LJXHEWYNFLYUOE-LLVKDONJSA-N	-2	3	475.512	-0.191	20	30		JBEDHL
C[C@H](/N=C1/[N-]S(=O)(=O)c2ccccc21)C(=O)[N-]S(=O)(=O)c1cccc(-c2nnnn2C)c1	ZINC000917439018	1068168858	/nfs/dbraw/zinc/16/88/58/1068168858.db2.gz	LJXHEWYNFLYUOE-NSHDSACASA-N	-2	3	475.512	-0.191	20	30		JBEDHL
COC(=O)C1CCN(S(=O)(=O)[N-]C(=O)[C@@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1	ZINC000919669756	1068255197	/nfs/dbraw/zinc/25/51/97/1068255197.db2.gz	WRZAEXFSLJCGOV-LLVKDONJSA-N	-2	3	458.518	-0.640	20	30		JBEDHL
COC(=O)C1CCN(S(=O)(=O)[N-]C(=O)[C@H](C)/N=C2/[N-]S(=O)(=O)c3ccccc32)CC1	ZINC000919669757	1068255396	/nfs/dbraw/zinc/25/53/96/1068255396.db2.gz	WRZAEXFSLJCGOV-NSHDSACASA-N	-2	3	458.518	-0.640	20	30		JBEDHL
N#Cc1cc(I)c(NC(=O)C([O-])=C([O-])[C@@H](O)[C@@H](O)CO)cc1C(F)(F)F	ZINC001144902436	1068586728	/nfs/dbraw/zinc/58/67/28/1068586728.db2.gz	HOOUEEVRZNKHMK-GARJFASQSA-N	-2	3	488.156	-0.236	20	30		JBEDHL
N#Cc1cc(I)c(NC(=O)C([O-])=C([O-])[C@H](O)[C@H](O)CO)cc1C(F)(F)F	ZINC001144902439	1068586958	/nfs/dbraw/zinc/58/69/58/1068586958.db2.gz	HOOUEEVRZNKHMK-GMTAPVOTSA-N	-2	3	488.156	-0.236	20	30		JBEDHL
N#Cc1cc(I)c(NC(=O)C([O-])=C([O-])[C@H](O)[C@@H](O)CO)cc1C(F)(F)F	ZINC001144902441	1068586747	/nfs/dbraw/zinc/58/67/47/1068586747.db2.gz	HOOUEEVRZNKHMK-HBNTYKKESA-N	-2	3	488.156	-0.236	20	30		JBEDHL
N#Cc1cc(I)c(NC(=O)C([O-])=C([O-])[C@@H](O)[C@H](O)CO)cc1C(F)(F)F	ZINC001144902443	1068587055	/nfs/dbraw/zinc/58/70/55/1068587055.db2.gz	HOOUEEVRZNKHMK-OUAUKWLOSA-N	-2	3	488.156	-0.236	20	30		JBEDHL
C[C@@H](CCCC#N)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12	ZINC001172492522	1068638051	/nfs/dbraw/zinc/63/80/51/1068638051.db2.gz	SHEDAWMLTMEXIQ-YRXQGLPXSA-N	-2	3	466.545	-0.145	20	30		JBEDHL
C[C@@H](CCCC#N)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12	ZINC001172492522	1068638049	/nfs/dbraw/zinc/63/80/49/1068638049.db2.gz	SHEDAWMLTMEXIQ-YRXQGLPXSA-N	-2	3	466.545	-0.145	20	30		JBEDHL
C[C@H](CCCC#N)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12	ZINC001172492525	1068637968	/nfs/dbraw/zinc/63/79/68/1068637968.db2.gz	SHEDAWMLTMEXIQ-ZYSBLVPFSA-N	-2	3	466.545	-0.145	20	30		JBEDHL
C[C@H](CCCC#N)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12	ZINC001172492525	1068637964	/nfs/dbraw/zinc/63/79/64/1068637964.db2.gz	SHEDAWMLTMEXIQ-ZYSBLVPFSA-N	-2	3	466.545	-0.145	20	30		JBEDHL
Cn1nc([O-])c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC3CCC(C#N)CC3)[C@H]2SC1	ZINC001256963942	1069723524	/nfs/dbraw/zinc/72/35/24/1069723524.db2.gz	SENSMIIAXMRDRW-XDSBNVAZSA-N	-2	3	478.556	-0.145	20	30		JBEDHL
Cn1[n-]c(=O)c(=O)nc1SCC1=C(C(=O)[O-])N2C(=O)[C@@H](NC3CCC(C#N)CC3)[C@H]2SC1	ZINC001256963942	1069723514	/nfs/dbraw/zinc/72/35/14/1069723514.db2.gz	SENSMIIAXMRDRW-XDSBNVAZSA-N	-2	3	478.556	-0.145	20	30		JBEDHL