smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[NH3+]CCCC[C@@H]([NH3+])c1ccc(O)c(O)c1O	ZINC000575438825	387118804	/nfs/dbraw/zinc/11/88/04/387118804.db2.gz	BRWOUEPETCERSK-MRVPVSSYSA-N	2	0	226.276	0.932	10	10		BCCERP
[NH3+]CCC[C@H]([NH3+])c1c(O)cc(O)cc1O	ZINC000575439839	387125222	/nfs/dbraw/zinc/12/52/22/387125222.db2.gz	WFVMUXHCKLIUNB-ZETCQYMHSA-N	2	0	212.249	0.542	10	10		BCCERP
[NH3+]Cc1ccc(N2CC[NH2+]CC2)c(F)c1	ZINC000052861006	132362748	/nfs/dbraw/zinc/36/27/48/132362748.db2.gz	DIQFIVOJLPKONP-UHFFFAOYSA-N	2	0	209.268	0.694	10	10		BCCERP
COc1ccc(F)c([C@H]([NH3+])CN)c1O	ZINC000072200565	175126945	/nfs/dbraw/zinc/12/69/45/175126945.db2.gz	WVVUBDCFCAWBFZ-ZCFIWIBFSA-N	2	0	200.213	0.498	10	10		BCCERP
[NH3+]CCNCC[NH2+]Cc1ccccc1O	ZINC000022029425	181397725	/nfs/dbraw/zinc/39/77/25/181397725.db2.gz	HHBMAADIVDZLKY-UHFFFAOYSA-N	2	0	209.293	0.030	10	10		BCCERP
[NH3+]CCC[C@@H]([NH3+])c1c(O)cc(O)cc1O	ZINC000575439838	387126533	/nfs/dbraw/zinc/12/65/33/387126533.db2.gz	WFVMUXHCKLIUNB-SSDOTTSWSA-N	2	0	212.249	0.542	10	10		BCCERP
N#[N+]CC(=O)CCc1ccccc1C(=O)C[N+]#N	ZINC000584616537	358281548	/nfs/dbraw/zinc/28/15/48/358281548.db2.gz	OWZNDCAFIMDOCG-UHFFFAOYSA-N	2	0	242.238	0.972	10	10		BCCERP
N#[N+]CC(=O)Cc1ccccc1CC(=O)C[N+]#N	ZINC000584630831	358301863	/nfs/dbraw/zinc/30/18/63/358301863.db2.gz	RETFOTRXSHRUER-UHFFFAOYSA-N	2	0	242.238	0.511	10	10		BCCERP
[NH3+]CCCC[NH2+]Cc1cc2c(cc1O)OCO2	ZINC000042880176	181377341	/nfs/dbraw/zinc/37/73/41/181377341.db2.gz	KWFONLCHPHXYDT-UHFFFAOYSA-N	2	0	238.287	0.949	10	10		BCCERP
[NH3+]CCCC[C@H]([NH3+])c1ccc(O)c(O)c1O	ZINC000575439502	387123774	/nfs/dbraw/zinc/12/37/74/387123774.db2.gz	BRWOUEPETCERSK-QMMMGPOBSA-N	2	0	226.276	0.932	10	10		BCCERP
Cc1cc(N2CC[NH+](CCO)CC2)ccc1C[NH3+]	ZINC000050582470	132359282	/nfs/dbraw/zinc/35/92/82/132359282.db2.gz	HFCGUKRALZPZEI-UHFFFAOYSA-N	2	0	249.358	0.568	10	10		BCCERP
COC(=O)C([N+]#N)c1ccc(C[NH+](C)C)cc1	ZINC000584606743	358266641	/nfs/dbraw/zinc/26/66/41/358266641.db2.gz	PHUKBTKCYZCWON-UHFFFAOYSA-N	2	0	233.271	0.940	10	10		BCCERP
[NH3+]CCC[NH2+]C[C@H](O)c1ccc(O)c(O)c1	ZINC000027717901	181383518	/nfs/dbraw/zinc/38/35/18/181383518.db2.gz	PJAFJAWMDBHLFV-NSHDSACASA-N	2	0	226.276	0.070	10	10		BCCERP
[NH3+]CCC[NH2+]C[C@@H](O)c1ccc(O)c(O)c1	ZINC000027717900	181383545	/nfs/dbraw/zinc/38/35/45/181383545.db2.gz	PJAFJAWMDBHLFV-LLVKDONJSA-N	2	0	226.276	0.070	10	10		BCCERP
[NH3+]CCCC[C@@H]([NH3+])c1c(O)cc(O)cc1O	ZINC000575438209	387109076	/nfs/dbraw/zinc/10/90/76/387109076.db2.gz	HJDHXWWMZJUIGW-MRVPVSSYSA-N	2	0	226.276	0.932	10	10		BCCERP
[NH3+]CCCC[C@H]([NH3+])c1c(O)cc(O)cc1O	ZINC000575438211	387109216	/nfs/dbraw/zinc/10/92/16/387109216.db2.gz	HJDHXWWMZJUIGW-QMMMGPOBSA-N	2	0	226.276	0.932	10	10		BCCERP
C[NH+]1CCN(CC[NH2+]Cc2ccccc2O)CC1	ZINC000037759630	173081190	/nfs/dbraw/zinc/08/11/90/173081190.db2.gz	UOXFOPPMJHIOCR-UHFFFAOYSA-N	2	0	249.358	0.729	10	10		BCCERP
C[C@H]([NH3+])c1ccc(N2CC[NH+](CCO)CC2)cc1	ZINC000036231540	132341090	/nfs/dbraw/zinc/34/10/90/132341090.db2.gz	DBOIPUPTTRNLRX-LBPRGKRZSA-N	2	0	249.358	0.821	10	10		BCCERP
COc1ccc(F)c([C@@H]([NH3+])CN)c1O	ZINC000072200566	175126737	/nfs/dbraw/zinc/12/67/37/175126737.db2.gz	WVVUBDCFCAWBFZ-LURJTMIESA-N	2	0	200.213	0.498	10	10		BCCERP
[NH3+]Cc1ccc(N2CC[NH+](CCO)CC2)cc1	ZINC000011757270	132320509	/nfs/dbraw/zinc/32/05/09/132320509.db2.gz	MKZABGAYGQEKSY-UHFFFAOYSA-N	2	0	235.331	0.260	10	10		BCCERP
[NH3+]CCC[C@@H]([NH3+])c1ccc(O)c(O)c1O	ZINC000575439444	387124078	/nfs/dbraw/zinc/12/40/78/387124078.db2.gz	LVKGXGKJJCULEH-SSDOTTSWSA-N	2	0	212.249	0.542	10	10		BCCERP
[NH3+]CCC[C@H]([NH3+])c1ccc(O)c(O)c1O	ZINC000575440163	387127432	/nfs/dbraw/zinc/12/74/32/387127432.db2.gz	LVKGXGKJJCULEH-ZETCQYMHSA-N	2	0	212.249	0.542	10	10		BCCERP