smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NC[C@@H]2C[N@@H+](CC[N+](=O)[O-])CCN12	ZINC000791052361	585972587	/nfs/dbraw/zinc/97/25/87/585972587.db2.gz	MJYHNKDYVMRFFM-SSDOTTSWSA-N	1	2	214.225	-1.028	20	5		BABDLO
O=C1NC[C@@H]2C[N@H+](CC[N+](=O)[O-])CCN12	ZINC000791052361	585972586	/nfs/dbraw/zinc/97/25/86/585972586.db2.gz	MJYHNKDYVMRFFM-SSDOTTSWSA-N	1	2	214.225	-1.028	20	5		BABDLO
O=C1NC[C@H]2C[N@@H+](CC[N+](=O)[O-])CCN12	ZINC000791052363	585972532	/nfs/dbraw/zinc/97/25/32/585972532.db2.gz	MJYHNKDYVMRFFM-ZETCQYMHSA-N	1	2	214.225	-1.028	20	5		BABDLO
O=C1NC[C@H]2C[N@H+](CC[N+](=O)[O-])CCN12	ZINC000791052363	585972531	/nfs/dbraw/zinc/97/25/31/585972531.db2.gz	MJYHNKDYVMRFFM-ZETCQYMHSA-N	1	2	214.225	-1.028	20	5		BABDLO
CS(=O)(=O)N[C@@H]1CC[N@@H+](CC[N+](=O)[O-])C1	ZINC000791054047	585973148	/nfs/dbraw/zinc/97/31/48/585973148.db2.gz	WQHYDBCLNYRGOK-SSDOTTSWSA-N	1	2	237.281	-1.113	20	5		BABDLO
CS(=O)(=O)N[C@@H]1CC[N@H+](CC[N+](=O)[O-])C1	ZINC000791054047	585973147	/nfs/dbraw/zinc/97/31/47/585973147.db2.gz	WQHYDBCLNYRGOK-SSDOTTSWSA-N	1	2	237.281	-1.113	20	5		BABDLO
CS(=O)(=O)N[C@H]1CC[N@@H+](CC[N+](=O)[O-])C1	ZINC000791054055	585972995	/nfs/dbraw/zinc/97/29/95/585972995.db2.gz	WQHYDBCLNYRGOK-ZETCQYMHSA-N	1	2	237.281	-1.113	20	5		BABDLO
CS(=O)(=O)N[C@H]1CC[N@H+](CC[N+](=O)[O-])C1	ZINC000791054055	585972994	/nfs/dbraw/zinc/97/29/94/585972994.db2.gz	WQHYDBCLNYRGOK-ZETCQYMHSA-N	1	2	237.281	-1.113	20	5		BABDLO
O=C([C@@H]1C[C@H]1[N+](=O)[O-])N1CC[NH+](CCO)CC1	ZINC000839488860	585105321	/nfs/dbraw/zinc/10/53/21/585105321.db2.gz	WFSQSLSAHNJYHX-RKDXNWHRSA-N	1	2	243.263	-1.212	20	5		BABDLO
C[N@H+]1CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])[C@H](CO)C1	ZINC000912736492	640187259	/nfs/dbraw/zinc/18/72/59/640187259.db2.gz	WCEZNJIOEQNBTM-DJLDLDEBSA-N	1	2	243.263	-1.214	20	5		BABDLO
C[N@@H+]1CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])[C@H](CO)C1	ZINC000912736492	640187255	/nfs/dbraw/zinc/18/72/55/640187255.db2.gz	WCEZNJIOEQNBTM-DJLDLDEBSA-N	1	2	243.263	-1.214	20	5		BABDLO
C[N@H+]1CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])[C@@H](CO)C1	ZINC000912736493	640185040	/nfs/dbraw/zinc/18/50/40/640185040.db2.gz	WCEZNJIOEQNBTM-IWSPIJDZSA-N	1	2	243.263	-1.214	20	5		BABDLO
C[N@@H+]1CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])[C@@H](CO)C1	ZINC000912736493	640185031	/nfs/dbraw/zinc/18/50/31/640185031.db2.gz	WCEZNJIOEQNBTM-IWSPIJDZSA-N	1	2	243.263	-1.214	20	5		BABDLO
O=[N+]([O-])CC[N@@H+](CCO)CCN1CCOCC1	ZINC000929777768	641533082	/nfs/dbraw/zinc/53/30/82/641533082.db2.gz	OPQJEVIALJDDRU-UHFFFAOYSA-N	1	2	247.295	-1.110	20	5		BABDLO
O=[N+]([O-])CC[N@H+](CCO)CCN1CCOCC1	ZINC000929777768	641533076	/nfs/dbraw/zinc/53/30/76/641533076.db2.gz	OPQJEVIALJDDRU-UHFFFAOYSA-N	1	2	247.295	-1.110	20	5		BABDLO
CN(CC[N+](=O)[O-])C[C@H](O)C[NH+]1CCOCC1	ZINC000929811504	646331525	/nfs/dbraw/zinc/33/15/25/646331525.db2.gz	CRQFQICXODBVBY-JTQLQIEISA-N	1	2	247.295	-1.112	20	5		BABDLO
CN(CC[N+](=O)[O-])C[C@@H](O)C[NH+]1CCOCC1	ZINC000929811510	646331641	/nfs/dbraw/zinc/33/16/41/646331641.db2.gz	CRQFQICXODBVBY-SNVBAGLBSA-N	1	2	247.295	-1.112	20	5		BABDLO
O=C1CO[C@H]2CC[N@H+](CC[N+](=O)[O-])C[C@@H]2N1	ZINC000930679491	639860283	/nfs/dbraw/zinc/86/02/83/639860283.db2.gz	GDCFMCCEYBNSMG-YUMQZZPRSA-N	1	2	229.236	-1.148	20	5		BABDLO
O=C1CO[C@H]2CC[N@@H+](CC[N+](=O)[O-])C[C@@H]2N1	ZINC000930679491	639860278	/nfs/dbraw/zinc/86/02/78/639860278.db2.gz	GDCFMCCEYBNSMG-YUMQZZPRSA-N	1	2	229.236	-1.148	20	5		BABDLO