smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+]1CCN(CC[NH2+]Cc2cc(I)cc(I)c2O)CC1	ZINC000048277660	554321422	/nfs/dbraw/zinc/32/14/22/554321422.db2.gz	IQITUQURQDSJGQ-UHFFFAOYSA-N	2	2	515.177	2.329	50	10		KECALP
C[NH+]1CCN(CCC[NH2+]Cc2cc(I)cc(I)c2O)CC1	ZINC000048311419	554321818	/nfs/dbraw/zinc/32/18/18/554321818.db2.gz	CNYZEKJWHLWWPN-UHFFFAOYSA-N	2	2	515.177	2.329	50	10		KECALP
COc1ccc(N2CC[NH+](Cc3c(O)c(=O)cc(C[N@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)cc1	ZINC000085879277	553689802	/nfs/dbraw/zinc/68/98/02/553689802.db2.gz	LEIKQKSMHODYDC-YADHBBJMSA-N	2	2	531.657	2.203	50	10	biogenic	KECALP
COc1ccc(N2CC[NH+](Cc3c(O)c(=O)cc(C[N@@H+]4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)n3C)CC2)cc1	ZINC000085879277	553689800	/nfs/dbraw/zinc/68/98/00/553689800.db2.gz	LEIKQKSMHODYDC-YADHBBJMSA-N	2	2	531.657	2.203	50	10	biogenic	KECALP
NC(=O)C1CC[NH+](CCC[NH2+]Cc2cc(I)cc(I)c2O)CC1	ZINC000205272037	1066354954	/nfs/dbraw/zinc/35/49/54/1066354954.db2.gz	XPWDICQRAYYOTJ-UHFFFAOYSA-N	2	2	543.187	2.278	50	10		KECALP
O=[N+]([O-])C(Br)(Br)[N+](=O)Nc1nonc1N[N+](=O)C(Br)(Br)[N+](=O)[O-]	ZINC000225423142	1066355060	/nfs/dbraw/zinc/35/50/60/1066355060.db2.gz	LYFJLUJNZXVFDD-UHFFFAOYSA-N	2	2	593.725	2.396	50	10		KECALP
Oc1c(I)cc(I)cc1C[NH2+]C[C@@H]1CC[N@@H+](CCN2CCOCC2)C1	ZINC000252527803	572262485	/nfs/dbraw/zinc/26/24/85/572262485.db2.gz	DJRSDYRPODGXGD-AWEZNQCLSA-N	2	2	571.241	2.345	50	10		KECALP
Oc1c(I)cc(I)cc1C[NH2+]C[C@@H]1CC[N@H+](CCN2CCOCC2)C1	ZINC000252527803	572262484	/nfs/dbraw/zinc/26/24/84/572262484.db2.gz	DJRSDYRPODGXGD-AWEZNQCLSA-N	2	2	571.241	2.345	50	10		KECALP
Oc1c(I)cc(I)cc1C[NH2+]C[C@H]1CC[N@@H+](CCN2CCOCC2)C1	ZINC000252527804	572262498	/nfs/dbraw/zinc/26/24/98/572262498.db2.gz	DJRSDYRPODGXGD-CQSZACIVSA-N	2	2	571.241	2.345	50	10		KECALP
Oc1c(I)cc(I)cc1C[NH2+]C[C@H]1CC[N@H+](CCN2CCOCC2)C1	ZINC000252527804	572262497	/nfs/dbraw/zinc/26/24/97/572262497.db2.gz	DJRSDYRPODGXGD-CQSZACIVSA-N	2	2	571.241	2.345	50	10		KECALP