smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])NN=CC(=O)Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	ZINC000045201204	175327227	/nfs/dbraw/zinc/32/72/27/175327227.db2.gz	OQOBNNIJELPHTF-UUILKARUSA-N	1	2	295.215	-0.090	1	30		CBEFLO
[NH3+][C@@H](C(=O)NO)C(=O)NCCCc1ccccc1	ZINC000035275518	172095656	/nfs/dbraw/zinc/09/56/56/172095656.db2.gz	GMSLRTKCCWZHSH-SNVBAGLBSA-N	1	2	251.286	-0.432	1	30		CBEFLO
Cc1cn([C@@H]2C[C@@H](CO)[N@H+](CCC#N)C2)c(=O)[nH]c1=O	ZINC000029465260	171599466	/nfs/dbraw/zinc/59/94/66/171599466.db2.gz	UKJWXYCQROIMCM-MNOVXSKESA-N	1	2	278.312	-0.634	1	30		CBEFLO
Cc1cn([C@@H]2C[C@@H](CO)[N@@H+](CCC#N)C2)c(=O)[nH]c1=O	ZINC000029465260	171599468	/nfs/dbraw/zinc/59/94/68/171599468.db2.gz	UKJWXYCQROIMCM-MNOVXSKESA-N	1	2	278.312	-0.634	1	30		CBEFLO
C[N@H+](CC(=O)[C@@H](N)C(=O)NO)Cc1ccccc1	ZINC000052971595	522533289	/nfs/dbraw/zinc/53/32/89/522533289.db2.gz	KZYQINWFAVKLFG-LLVKDONJSA-N	1	2	251.286	-0.480	1	30		CBEFLO
C[N@@H+](CC(=O)[C@@H](N)C(=O)NO)Cc1ccccc1	ZINC000052971595	522533297	/nfs/dbraw/zinc/53/32/97/522533297.db2.gz	KZYQINWFAVKLFG-LLVKDONJSA-N	1	2	251.286	-0.480	1	30		CBEFLO
CN(CCCNC(=O)[C@H]([NH3+])C(=O)NO)c1ccccc1	ZINC000035273466	172093741	/nfs/dbraw/zinc/09/37/41/172093741.db2.gz	JFXBNWLVOLGYFV-NSHDSACASA-N	1	2	280.328	-0.538	1	30		CBEFLO
[NH3+][C@H](C(=O)NO)C(=O)NCCCc1ccccc1	ZINC000035275514	172095495	/nfs/dbraw/zinc/09/54/95/172095495.db2.gz	GMSLRTKCCWZHSH-JTQLQIEISA-N	1	2	251.286	-0.432	1	30		CBEFLO
C[N+](C)(C)[C@@H](CCc1[nH]c(C[C@H]([NH3+])C(=O)[O-])c[nH+]1)C(=O)[O-]	ZINC000013532408	560218835	/nfs/dbraw/zinc/21/88/35/560218835.db2.gz	CBQVLMCHMFGPMX-UWVGGRQHSA-O	1	2	299.351	-0.544	1	30	in-vitro	CBEFLO
[NH3+][C@H](C(=O)NO)C(=O)NCCCCc1ccccc1	ZINC000035273448	172093270	/nfs/dbraw/zinc/09/32/70/172093270.db2.gz	ZSXFMWCDWNFGAH-NSHDSACASA-N	1	2	265.313	-0.042	1	30		CBEFLO
CN(CCCNC(=O)[C@@H]([NH3+])C(=O)NO)c1ccccc1	ZINC000035273470	172093352	/nfs/dbraw/zinc/09/33/52/172093352.db2.gz	JFXBNWLVOLGYFV-LLVKDONJSA-N	1	2	280.328	-0.538	1	30		CBEFLO
[NH3+][C@@H](C(=O)NO)C(=O)NCc1ccc(Cl)cc1	ZINC000035272852	172093421	/nfs/dbraw/zinc/09/34/21/172093421.db2.gz	OGTJYIPAKYEFNR-MRVPVSSYSA-N	1	2	257.677	-0.211	1	30	in-vivo	CBEFLO
[NH3+][C@@H](CS)C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100386281	574417529	/nfs/dbraw/zinc/41/75/29/574417529.db2.gz	LNLRTMPJYCTNHX-LURJTMIESA-N	1	2	258.303	-0.389	1	30	endogenous,in-vitro	CBEFLO
[NH3+][C@@H](CS)C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000100386281	574417530	/nfs/dbraw/zinc/41/75/30/574417530.db2.gz	LNLRTMPJYCTNHX-LURJTMIESA-N	1	2	258.303	-0.389	1	30	endogenous,in-vitro	CBEFLO
C[N+](C)(C)[C@H](CCc1[nH]c(C[C@H]([NH3+])C(=O)[O-])c[nH+]1)C(=O)[O-]	ZINC000013532411	560218808	/nfs/dbraw/zinc/21/88/08/560218808.db2.gz	CBQVLMCHMFGPMX-VHSXEESVSA-O	1	2	299.351	-0.544	1	30	in-vitro	CBEFLO
[NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)NC(CS)C(=O)[O-]	ZINC000100386766	574417663	/nfs/dbraw/zinc/41/76/63/574417663.db2.gz	LUTZVVXPWMAHOW-LURJTMIESA-N	1	2	258.303	-0.389	1	30	endogenous,in-vitro	CBEFLO
[NH3+][C@H](C(=O)NO)C(=O)N1CCN(c2ccccc2)CC1	ZINC000035276517	134789496	/nfs/dbraw/zinc/78/94/96/134789496.db2.gz	NCGZLMSPGWRKJT-LLVKDONJSA-N	1	2	278.312	-0.832	1	30		CBEFLO
C[N@@H+](CC(=O)[C@H](N)C(=O)NO)Cc1ccccc1	ZINC000052971591	522532012	/nfs/dbraw/zinc/53/20/12/522532012.db2.gz	KZYQINWFAVKLFG-NSHDSACASA-N	1	2	251.286	-0.480	1	30		CBEFLO
C[N@H+](CC(=O)[C@H](N)C(=O)NO)Cc1ccccc1	ZINC000052971591	522532006	/nfs/dbraw/zinc/53/20/06/522532006.db2.gz	KZYQINWFAVKLFG-NSHDSACASA-N	1	2	251.286	-0.480	1	30		CBEFLO
[NH3+][C@@H](C(=O)NO)C(=O)NCCCCc1ccccc1	ZINC000035273453	172093277	/nfs/dbraw/zinc/09/32/77/172093277.db2.gz	ZSXFMWCDWNFGAH-LLVKDONJSA-N	1	2	265.313	-0.042	1	30		CBEFLO
[NH3+][C@H](C(=O)NO)C(=O)NCc1ccc(Cl)cc1	ZINC000035272847	172093753	/nfs/dbraw/zinc/09/37/53/172093753.db2.gz	OGTJYIPAKYEFNR-QMMMGPOBSA-N	1	2	257.677	-0.211	1	30	in-vivo	CBEFLO
[NH3+][C@H](CS)C(=O)NC(Cc1c[nH+]c[nH]1)C(=O)[O-]	ZINC000100386283	574417537	/nfs/dbraw/zinc/41/75/37/574417537.db2.gz	LNLRTMPJYCTNHX-ZCFIWIBFSA-N	1	2	258.303	-0.389	1	30	endogenous,in-vitro	CBEFLO
[NH3+][C@H](CS)C(=O)NC(Cc1c[nH]c[nH+]1)C(=O)[O-]	ZINC000100386283	574417538	/nfs/dbraw/zinc/41/75/38/574417538.db2.gz	LNLRTMPJYCTNHX-ZCFIWIBFSA-N	1	2	258.303	-0.389	1	30	endogenous,in-vitro	CBEFLO
[NH3+][C@H](Cc1c[nH+]c[nH]1)C(=O)NC(CS)C(=O)[O-]	ZINC000100386764	571805953	/nfs/dbraw/zinc/80/59/53/571805953.db2.gz	LUTZVVXPWMAHOW-ZCFIWIBFSA-N	1	2	258.303	-0.389	1	30	endogenous,in-vitro	CBEFLO