smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3S(=O)(=O)[O-]	ZINC000005812243	554494735	/nfs/dbraw/zinc/49/47/35/554494735.db2.gz	ZKBYWMRIHIDIJE-LAJNKCICSA-N	-2	3	462.432	1.077	40	10		JDCBHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3S(=O)(=O)[O-]	ZINC000005812243	554494736	/nfs/dbraw/zinc/49/47/36/554494736.db2.gz	ZKBYWMRIHIDIJE-LAJNKCICSA-N	-2	3	462.432	1.077	40	10		JDCBHL
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)cc(I)c1[O-]	ZINC000059426360	569603474	/nfs/dbraw/zinc/60/34/74/569603474.db2.gz	APNDAWWAZALFKE-UHFFFAOYSA-N	-2	3	453.055	1.674	40	10		JDCBHL
O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1C=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000100397187	569758889	/nfs/dbraw/zinc/75/88/89/569758889.db2.gz	QDHNYPYKOBNGCY-IPJDOKCGSA-N	-3	3	468.878	1.913	40	10		JDCBHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@H]3S(=O)(=O)[O-]	ZINC000005812239	554494756	/nfs/dbraw/zinc/49/47/56/554494756.db2.gz	ZKBYWMRIHIDIJE-XUSGNXJCSA-N	-2	3	462.432	1.077	40	10		JDCBHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@](O)(C(C)=O)C[C@H]3S(=O)(=O)[O-]	ZINC000005812239	554494758	/nfs/dbraw/zinc/49/47/58/554494758.db2.gz	ZKBYWMRIHIDIJE-XUSGNXJCSA-N	-2	3	462.432	1.077	40	10		JDCBHL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c([O-])n(-c4ccccc4)c(=S)[n-]c3=O)C2=O)cc1C	ZINC000408847982	570054923	/nfs/dbraw/zinc/05/49/23/570054923.db2.gz	XOHOPEHRQKAORX-YTBHAWNYSA-N	-3	3	462.487	1.877	40	10		JDCBHL
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c([O-])n(-c4ccccc4)c(=S)[n-]c3=O)C2=O)cc1C	ZINC000408847978	570054999	/nfs/dbraw/zinc/05/49/99/570054999.db2.gz	XOHOPEHRQKAORX-ABPVARSCSA-N	-3	3	462.487	1.877	40	10		JDCBHL
O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1C=C1C(=O)[N-]C(=S)N(c2ccccc2F)C1=O	ZINC000408856492	570056700	/nfs/dbraw/zinc/05/67/00/570056700.db2.gz	IYCKJLGUTJFCRK-CVCOIXHCSA-N	-3	3	468.491	1.564	40	10		JDCBHL
O=c1[n-]c(=S)n(-c2ccccc2)c(O)c1C=C1C(=O)[N-]C(=S)N(c2ccccc2F)C1=O	ZINC000408856492	570056701	/nfs/dbraw/zinc/05/67/01/570056701.db2.gz	IYCKJLGUTJFCRK-CVCOIXHCSA-N	-2	3	468.491	1.564	40	10		JDCBHL
O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1C=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000100397182	569758885	/nfs/dbraw/zinc/75/88/85/569758885.db2.gz	QDHNYPYKOBNGCY-YVGNARHYSA-N	-3	3	468.878	1.913	40	10		JDCBHL
O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1C=C1C(=O)[N-]C(=S)N(c2ccccc2F)C1=O	ZINC000408856495	570056602	/nfs/dbraw/zinc/05/66/02/570056602.db2.gz	IYCKJLGUTJFCRK-GMCKNXKJSA-N	-3	3	468.491	1.564	40	10		JDCBHL
O=c1[n-]c(=S)n(-c2ccccc2)c(O)c1C=C1C(=O)[N-]C(=S)N(c2ccccc2F)C1=O	ZINC000408856495	570056603	/nfs/dbraw/zinc/05/66/03/570056603.db2.gz	IYCKJLGUTJFCRK-GMCKNXKJSA-N	-2	3	468.491	1.564	40	10		JDCBHL
O=C1[N-]C(=S)NC(=O)C1=Cc1cc(Br)c([O-])c(I)c1	ZINC000408737469	570030831	/nfs/dbraw/zinc/03/08/31/570030831.db2.gz	BDFINJSFCJUPQS-UHFFFAOYSA-N	-2	3	453.055	1.674	40	10		JDCBHL
CC(=O)Nc1cc(S(=O)(=O)c2cc(CN(C)C)c([O-])c(NC(C)=O)c2)cc(CN(C)C)c1[O-]	ZINC000001682915	194131434	/nfs/dbraw/zinc/13/14/34/194131434.db2.gz	UHECKJYMTRBIKH-UHFFFAOYSA-N	-2	3	478.571	1.971	40	10		JDCBHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3S(=O)(=O)[O-]	ZINC000005812241	554494765	/nfs/dbraw/zinc/49/47/65/554494765.db2.gz	ZKBYWMRIHIDIJE-QKVFXAPYSA-N	-2	3	462.432	1.077	40	10		JDCBHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3S(=O)(=O)[O-]	ZINC000005812241	554494766	/nfs/dbraw/zinc/49/47/66/554494766.db2.gz	ZKBYWMRIHIDIJE-QKVFXAPYSA-N	-2	3	462.432	1.077	40	10		JDCBHL
C[C@H]1O[C@@H](c2ccc3c(c2[O-])C(=O)c2ccc(C[C@@](C)(O)CC(=O)[O-])c([O-])c2C3=O)C[C@@H](O)[C@@H]1O	ZINC000014439436	555814557	/nfs/dbraw/zinc/81/45/57/555814557.db2.gz	LKLNNJGYAYDANM-VRSSYPSJSA-N	-3	3	486.473	1.213	40	10	biogenic,in-vitro	JDCBHL
COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(I)c1OCC(=O)[O-]	ZINC000409080098	570121378	/nfs/dbraw/zinc/12/13/78/570121378.db2.gz	HTGSDPSDITUTFS-VZUCSPMQSA-N	-2	3	476.248	1.870	40	10		JDCBHL
O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O	ZINC000103849088	569838515	/nfs/dbraw/zinc/83/85/15/569838515.db2.gz	MCNYQIXWXQAGDT-IPJDOKCGSA-N	-3	3	452.423	1.399	40	10		JDCBHL
O=c1[n-]c(=S)n(-c2ccccc2)c(O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O	ZINC000103849088	569838516	/nfs/dbraw/zinc/83/85/16/569838516.db2.gz	MCNYQIXWXQAGDT-IPJDOKCGSA-N	-2	3	452.423	1.399	40	10		JDCBHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3S(=O)(=O)[O-]	ZINC000005812237	554494709	/nfs/dbraw/zinc/49/47/09/554494709.db2.gz	ZKBYWMRIHIDIJE-GTJPDFRWSA-N	-2	3	462.432	1.077	40	10		JDCBHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3S(=O)(=O)[O-]	ZINC000005812237	554494711	/nfs/dbraw/zinc/49/47/11/554494711.db2.gz	ZKBYWMRIHIDIJE-GTJPDFRWSA-N	-2	3	462.432	1.077	40	10		JDCBHL
O=c1[n-]c(=S)n(-c2ccccc2)c(O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O	ZINC000103849083	569838646	/nfs/dbraw/zinc/83/86/46/569838646.db2.gz	MCNYQIXWXQAGDT-YVGNARHYSA-N	-2	3	452.423	1.399	40	10		JDCBHL
O=c1[n-]c(=S)n(-c2ccccc2)c([O-])c1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O	ZINC000103849083	569838645	/nfs/dbraw/zinc/83/86/45/569838645.db2.gz	MCNYQIXWXQAGDT-YVGNARHYSA-N	-3	3	452.423	1.399	40	10		JDCBHL