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(NCCS(=O)(=O)[O-])[C@H](CS)Cc1ccccc1	ZINC000005493112	181249183	/nfs/dbraw/zinc/24/91/83/181249183.db2.gz	BBZZLTVAUKZPJI-NSHDSACASA-N	-1	0	303.405	0.779	1	30		DCEFRM
O=C([O-])C(=O)CC(=O)c1cn(Cc2ccccc2)c(=O)[nH]c1=O	ZINC000101034565	581102230	/nfs/dbraw/zinc/10/22/30/581102230.db2.gz	PTYLCCXXQCUODH-WDZFZDKYSA-N	-1	0	316.269	0.138	1	30		DCEFRM
O=C([O-])[C@@H]1Cc2cccc3c2N1C(=O)[C@H](NC(=O)CS)CC3	ZINC000026734903	182451508	/nfs/dbraw/zinc/45/15/08/182451508.db2.gz	ZEJFWKUOJQFGPI-MNOVXSKESA-N	-1	0	320.370	0.390	1	30		DCEFRM
O=C([O-])[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)CS)CC3	ZINC000026734907	182452020	/nfs/dbraw/zinc/45/20/20/182452020.db2.gz	ZEJFWKUOJQFGPI-QWRGUYRKSA-N	-1	0	320.370	0.390	1	30		DCEFRM
COC(=O)[C@@]12O[C@@H]1C=Cc1oc3cc(CO)cc(=O)c-3c([O-])c12	ZINC000005605991	181262742	/nfs/dbraw/zinc/26/27/42/181262742.db2.gz	DYSASOJNGXSFHH-BDJLRTHQSA-N	-1	0	316.265	0.785	1	30		DCEFRM
Nc1ccc(-c2nnc([N-]c3ncc(C(=O)NO)cn3)o2)cc1	ZINC000072122813	191042346	/nfs/dbraw/zinc/04/23/46/191042346.db2.gz	ULVBBCWVFBZNFW-UHFFFAOYSA-N	-1	0	313.277	0.971	1	30		DCEFRM
C[C@@H](O)[C@H](NC(=O)[C@@H](CS)Cc1ccsc1)C(=O)[O-]	ZINC000169325694	197741394	/nfs/dbraw/zinc/74/13/94/197741394.db2.gz	WHFDDNQNFTUOGJ-QNSHHTMESA-N	-1	0	303.405	0.787	1	30		DCEFRM
CCOCCO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@H](C)CS)C1	ZINC000027994327	182502912	/nfs/dbraw/zinc/50/29/12/182502912.db2.gz	QLKVLFYZCIPGHG-MXWKQRLJSA-N	-1	0	305.396	0.660	1	30		DCEFRM
CCOCCO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)[C@@H](C)CS)C1	ZINC000027994321	182503243	/nfs/dbraw/zinc/50/32/43/182503243.db2.gz	QLKVLFYZCIPGHG-AXFHLTTASA-N	-1	0	305.396	0.660	1	30		DCEFRM
C[C@H](S)C(=O)N[C@H]1CCc2ccccc2N(CC(=O)[O-])C1=O	ZINC000029477613	182567043	/nfs/dbraw/zinc/56/70/43/182567043.db2.gz	RYRGBDZKTRJOQS-ONGXEEELSA-N	-1	0	322.386	0.854	1	30		DCEFRM
C[C@@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)[C@@H](C)C(=O)[O-]	ZINC000029317506	182560067	/nfs/dbraw/zinc/56/00/67/182560067.db2.gz	NCRRVZWKRMMUSN-WZRBSPASSA-N	-1	0	322.361	0.966	1	30		DCEFRM
C=C1C[C@](Cn2nc(C)c(=O)[n-]c2=O)(c2ccccc2)OC1=O	ZINC000103284289	185443890	/nfs/dbraw/zinc/44/38/90/185443890.db2.gz	PRUOLPCDPJDLKB-INIZCTEOSA-N	-1	0	313.313	0.639	1	30		DCEFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3[C@H](CCC[C@@H]3OCCC#N)[C@H]12	ZINC000003782861	181046424	/nfs/dbraw/zinc/04/64/24/181046424.db2.gz	LCZNIPWVBQJALE-VFZGUZRASA-N	-1	0	320.345	0.645	1	30		DCEFRM
Cc1ccccc1NC(=O)C(C#N)=N[N-]c1nc[nH]c1C(N)=O	ZINC000005542750	181255149	/nfs/dbraw/zinc/25/51/49/181255149.db2.gz	VQVAMGLVGZTTQM-JMIUGGIZSA-N	-1	0	311.305	0.747	1	30		DCEFRM
Nc1nc2c(c(=O)[nH]1)N=C(NCc1ccc(C(=O)[O-])cc1)CN2	ZINC000013552301	560219922	/nfs/dbraw/zinc/21/99/22/560219922.db2.gz	HYJDIDXPICCBQN-UHFFFAOYSA-N	-1	0	314.305	0.486	1	30	in-vitro,metabolite	DCEFRM