smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C(=N/[O-])C(=O)NCC(=O)[O-]	4530562	166051390	/nfs/dbraw/zinc/05/13/90/166051390.db2.gz	XFGJGGZAHMFYOF-CLTKARDFSA-N	-2	1	160.129	-0.963	40	30		ABEBML
C/C(=N\[O-])C(=O)NCC(=O)[O-]	25624238	166052880	/nfs/dbraw/zinc/05/28/80/166052880.db2.gz	XFGJGGZAHMFYOF-XVNBXDOJSA-N	-2	1	160.129	-0.963	40	30		ABEBML
N#Cc1c(C(=O)[O-])cc[n-]c1=O	82404435	169114610	/nfs/dbraw/zinc/11/46/10/169114610.db2.gz	HHPYRVORPCLGQG-UHFFFAOYSA-N	-2	1	164.120	-0.055	40	30		ABEBML
O=C([O-])/C(Cc1c[nH]nn1)=N\O	29589874	171048917	/nfs/dbraw/zinc/04/89/17/171048917.db2.gz	PMFKQZGFOMVNMB-YWEYNIOJSA-N	-2	1	170.128	-0.738	40	30	in-vitro	ABEBML
O=[N+]([O-])C(C=N[O-])=NNc1nc[nH]n1	5670165	351346429	/nfs/dbraw/zinc/34/64/29/351346429.db2.gz	VVAWBMDYLNFOQG-ZDCAJGCJSA-N	-2	1	199.130	-0.733	40	30		ABEBML
CCOC(=O)C(C)N=Nc1nn[nH]n1	5053145	537776497	/nfs/dbraw/zinc/77/64/97/537776497.db2.gz	NXQWAZZMMXYKTJ-DAXSKMNVSA-N	-2	1	198.186	-0.449	40	30		ABEBML
N#Cc1cc(C(=O)[O-])c[n-]c1=O	212174354	538189087	/nfs/dbraw/zinc/18/90/87/538189087.db2.gz	BNNQTMPZASYUQJ-UHFFFAOYSA-N	-2	1	164.120	-0.055	40	30		ABEBML
C#CCCN(CC(=O)[O-])CC(=O)[O-]	82503014	572036910	/nfs/dbraw/zinc/03/69/10/572036910.db2.gz	WOMRRVDUIDZYDY-UHFFFAOYSA-N	-2	1	185.179	-0.519	40	30		ABEBML