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-])CN(CC(=O)[O-])Cc1cc(C2(c3ccc(O)c(CN(CC(=O)[O-])CC(=O)[O-])c3)OC(=O)c3ccccc32)ccc1O	ZINC000004284456	552456195	/nfs/dbraw/zinc/45/61/95/552456195.db2.gz	QHKMTHBQSIKVAC-UHFFFAOYSA-N	-4	0	608.556	1.503	40	10		KDCBRL
O=C([O-])c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2CNc2ccc(S(=O)(=O)[O-])cc2)c1	ZINC000004522862	552462651	/nfs/dbraw/zinc/46/26/51/552462651.db2.gz	RJJSOEOZFBULGW-UHFFFAOYSA-N	-2	0	507.429	1.991	40	10		KDCBRL
O=C(c1cc(CN2CCOCC2)c([O-])c([N+](=O)[O-])c1)c1cc(CN2CCOCC2)c([O-])c([N+](=O)[O-])c1	ZINC000004721600	552472729	/nfs/dbraw/zinc/47/27/29/552472729.db2.gz	MAHHOOXGHANFQR-UHFFFAOYSA-N	-2	0	502.480	1.810	40	10		KDCBRL
O=C([O-])CN(CC(=O)[O-])Cc1cc2c(cc1[O-])oc1cc(=O)c(CN(CC(=O)[O-])CC(=O)[O-])cc-1c2-c1ccccc1C(=O)[O-]	ZINC000038139390	554260351	/nfs/dbraw/zinc/26/03/51/554260351.db2.gz	XIAYFENBYCWHGY-UHFFFAOYSA-N	-6	0	622.539	1.911	40	10	in-vitro	KDCBRL
O=C([O-])CN(CC(=O)[O-])Cc1c(O)ccc2c1Oc1c(ccc(O)c1CN(CC(=O)[O-])CC(=O)[O-])C21OC(=O)c2ccccc21	ZINC000060272331	554504593	/nfs/dbraw/zinc/50/45/93/554504593.db2.gz	KPUIOAAOQUWUNH-UHFFFAOYSA-N	-4	0	622.539	1.608	40	10	in-vitro	KDCBRL
Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc3)c(O)c12	ZINC000100019449	554181977	/nfs/dbraw/zinc/18/19/77/554181977.db2.gz	RLABQVIDZHMCJN-QZQOTICOSA-N	-3	0	611.610	1.630	40	10		KDCBRL
Cc1[n-]n(C(=O)CC(=O)Nc2cccc(C)c2)c(=O)c1N=Nc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1	ZINC000102958087	555174495	/nfs/dbraw/zinc/17/44/95/555174495.db2.gz	GVZLFFMMHWPJBX-JOWZZTKRSA-N	-2	0	565.586	1.814	40	10		KDCBRL
Cc1[n-]n(C(=O)CC(=O)Nc2cccc(C)c2)c(=O)c1N=Nc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1	ZINC000102958088	555174497	/nfs/dbraw/zinc/17/44/97/555174497.db2.gz	GVZLFFMMHWPJBX-PWKIUMOWSA-N	-2	0	565.586	1.814	40	10		KDCBRL
Cc1[n-]n(C(=O)CC(=O)Nc2cccc(C)c2)c(=O)c1N=Nc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1	ZINC000104313553	571378942	/nfs/dbraw/zinc/37/89/42/571378942.db2.gz	GVZLFFMMHWPJBX-AGHKFTSRSA-N	-2	0	565.586	1.814	40	10		KDCBRL
Cc1[n-]n(C(=O)CC(=O)Nc2cccc(C)c2)c(=O)c1N=Nc1ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc1	ZINC000104313558	571379039	/nfs/dbraw/zinc/37/90/39/571379039.db2.gz	GVZLFFMMHWPJBX-VHAJSEAWSA-N	-2	0	565.586	1.814	40	10		KDCBRL
NS(=O)(=O)c1cc(S(N)(=O)=O)c([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])cc1Cl	ZINC000104845542	571386853	/nfs/dbraw/zinc/38/68/53/571386853.db2.gz	ZTTQCGSMJTWKOD-UHFFFAOYSA-N	-2	0	510.786	1.448	40	10		KDCBRL
COC(=O)c1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1C=CC=C1C(=O)N(c2ccc(S(=O)(=O)[O-])cc2)N=C1C(=O)OC	ZINC000150455859	571504526	/nfs/dbraw/zinc/50/45/26/571504526.db2.gz	UWSLKTSXZPWMFR-GAWKTNFTSA-N	-3	0	632.585	1.373	40	10		KDCBRL
CCc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2ccc(S(=O)(=O)[N-]c3nccnc3OC)cc2)C1=O	ZINC000408526843	572158840	/nfs/dbraw/zinc/15/88/40/572158840.db2.gz	CNFHUDXFLGJICF-NBVRZTHBSA-N	-2	0	522.543	2.427	40	10		KDCBRL
COc1cc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4OC)C3=O)cc2)nc(OC)n1	ZINC000408532933	572181660	/nfs/dbraw/zinc/18/16/60/572181660.db2.gz	NDPKRLLUYXLDHF-DTQAZKPQSA-N	-2	0	554.541	1.882	40	10		KDCBRL
NC1=C2C(=O)C(C=Cc3ccccc3)=C(S(=O)(=O)[O-])C=C2C=C(S(=O)(=O)[O-])C1=NNc1ccc([N+](=O)[O-])cc1	ZINC000409415834	1066405363	/nfs/dbraw/zinc/40/53/63/1066405363.db2.gz	LMPRSEZQGGZJNK-WDZFZDKYSA-O	-2	0	571.569	1.414	40	10		KDCBRL