smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ncnc(N4CC[NH2+]CC4)c3[N+](=O)[O-])CC2)C1	ZINC001164869844	721265107	/nfs/dbraw/zinc/26/51/07/721265107.db2.gz	PYTJZURJDBORPC-UHFFFAOYSA-N	2	1	462.555	-0.199	20	5		JBBDMP
C[NH+]1CCN(c2ncnc3c2CCN(c2ncnc(N4CC[NH2+]CC4)c2[N+](=O)[O-])CC3)CC1	ZINC001164996566	722230620	/nfs/dbraw/zinc/23/06/20/722230620.db2.gz	JRSPQEWYENRKAB-UHFFFAOYSA-N	2	1	454.539	-0.059	20	5		JBBDMP
C[NH+](C)CCOc1cc(Nc2ccn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3[NH3+])c(=O)n2)ccc1[N+](=O)[O-]	ZINC001171264576	1068597245	/nfs/dbraw/zinc/59/72/45/1068597245.db2.gz	MPPUYPNSBMXRHE-VDHUWJSZSA-N	2	1	450.452	-0.752	20	5		JBBDMP
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC([NH2+]CCS(=O)(=O)N2CC[NH2+]CC2)CC1	ZINC001246098432	1069639495	/nfs/dbraw/zinc/63/94/95/1069639495.db2.gz	BCKDKJVIYBQIAP-UHFFFAOYSA-N	2	1	461.566	-0.428	20	5		JBBDMP
[NH3+]CCCNC(=O)C[N@@H+](CCC[NH3+])C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC001246926059	1069662613	/nfs/dbraw/zinc/66/26/13/1069662613.db2.gz	ROSVBCSAIFRONU-UHFFFAOYSA-N	3	1	456.569	-0.136	20	5		JBBDMP
[NH3+]CCCNC(=O)C[N@H+](CCC[NH3+])C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1	ZINC001246926059	1069662608	/nfs/dbraw/zinc/66/26/08/1069662608.db2.gz	ROSVBCSAIFRONU-UHFFFAOYSA-N	3	1	456.569	-0.136	20	5		JBBDMP