smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1nc(N=NCc2cccc([N+](=O)[O-])c2O)nc(N2CCOCC2)n1	ZINC000408718223	231104753	/nfs/dbraw/zinc/10/47/53/231104753.db2.gz	CKVRGXUBQCZOHK-CXUHLZMHSA-N	0	2	375.345	0.777	40	30		GCEBLN
N#CC1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000019961462	526498858	/nfs/dbraw/zinc/49/88/58/526498858.db2.gz	KMMSURQQFBYBCI-STQMWFEESA-N	0	2	396.363	0.738	40	30		GCEBLN
N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000019961462	526498866	/nfs/dbraw/zinc/49/88/66/526498866.db2.gz	KMMSURQQFBYBCI-STQMWFEESA-N	0	2	396.363	0.738	40	30		GCEBLN
C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1/C(=N/O)c1nonc1N	ZINC000016609565	570928808	/nfs/dbraw/zinc/92/88/08/570928808.db2.gz	IEFSLPWYXUQXQG-JPPOUJTBSA-N	0	2	392.332	0.815	40	30		GCEBLN
C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1/C(=N/O)c1nonc1N	ZINC000016609567	570928852	/nfs/dbraw/zinc/92/88/52/570928852.db2.gz	IEFSLPWYXUQXQG-VYFBNZFESA-N	0	2	392.332	0.815	40	30		GCEBLN
COc1nc(N=NCc2cc([N+](=O)[O-])ccc2O)nc(N2CCOCC2)n1	ZINC000408718556	231104847	/nfs/dbraw/zinc/10/48/47/231104847.db2.gz	YBLFFVAQCZYMIW-CXUHLZMHSA-N	0	2	375.345	0.777	40	30		GCEBLN
N#CC1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000019961466	526498622	/nfs/dbraw/zinc/49/86/22/526498622.db2.gz	KMMSURQQFBYBCI-QWHCGFSZSA-N	0	2	396.363	0.738	40	30		GCEBLN
N#C[C@@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000019961466	526498633	/nfs/dbraw/zinc/49/86/33/526498633.db2.gz	KMMSURQQFBYBCI-QWHCGFSZSA-N	0	2	396.363	0.738	40	30		GCEBLN
N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH]c[nH+]c3CN2C(=O)CCC(=O)[O-])cc1	ZINC000015676178	221338855	/nfs/dbraw/zinc/33/88/55/221338855.db2.gz	YUCUZQBSWSFPLJ-INIZCTEOSA-N	0	2	381.392	0.716	40	30	biogenic,in-vitro	GCEBLN
N#Cc1ccc(CNC(=O)[C@@H]2Cc3[nH+]c[nH]c3CN2C(=O)CCC(=O)[O-])cc1	ZINC000015676178	221338857	/nfs/dbraw/zinc/33/88/57/221338857.db2.gz	YUCUZQBSWSFPLJ-INIZCTEOSA-N	0	2	381.392	0.716	40	30	biogenic,in-vitro	GCEBLN
COc1ccccc1CN=Nc1nnc(C)c(NNc2nnc(C)c(=O)[nH]2)n1	ZINC000027525818	524327025	/nfs/dbraw/zinc/32/70/25/524327025.db2.gz	WQMCAVIYHDUFEP-CAOOACKPSA-N	0	2	382.388	0.860	40	30		GCEBLN
C[C@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1/C(=N\O)c1nonc1N	ZINC000105454458	570734776	/nfs/dbraw/zinc/73/47/76/570734776.db2.gz	IEFSLPWYXUQXQG-BXPGOBPSSA-N	0	2	392.332	0.815	40	30		GCEBLN
C[C@@H]1CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCN1/C(=N\O)c1nonc1N	ZINC000105454454	570734848	/nfs/dbraw/zinc/73/48/48/570734848.db2.gz	IEFSLPWYXUQXQG-SLPSSQAOSA-N	0	2	392.332	0.815	40	30		GCEBLN
N#CC1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000019961474	526511010	/nfs/dbraw/zinc/51/10/10/526511010.db2.gz	KMMSURQQFBYBCI-CHWSQXEVSA-N	0	2	396.363	0.738	40	30		GCEBLN
N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000019961474	526511015	/nfs/dbraw/zinc/51/10/15/526511015.db2.gz	KMMSURQQFBYBCI-CHWSQXEVSA-N	0	2	396.363	0.738	40	30		GCEBLN
N#CC1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000019961470	526512705	/nfs/dbraw/zinc/51/27/05/526512705.db2.gz	KMMSURQQFBYBCI-OLZOCXBDSA-N	0	2	396.363	0.738	40	30		GCEBLN
N#C[C@H]1C(=O)Nc2nc(N3CCOCC3)[nH]c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000019961470	526512706	/nfs/dbraw/zinc/51/27/06/526512706.db2.gz	KMMSURQQFBYBCI-OLZOCXBDSA-N	0	2	396.363	0.738	40	30		GCEBLN
CCCCCCCCCC(c1c(O)[nH]c(=O)[nH]c1=O)c1c(O)[nH]c(=O)[nH]c1=O	ZINC000100923668	570279241	/nfs/dbraw/zinc/27/92/41/570279241.db2.gz	SWCKVSJDRXDTOO-UHFFFAOYSA-N	0	2	394.428	0.708	40	30		GCEBLN