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\c1ccc(C(=O)[O-])cc1)c1c(O)n(C)c(=O)n(C)c1=O	ZINC000101161146	277732229	/nfs/dbraw/zinc/73/22/29/277732229.db2.gz	KKBQUUBVVWFSSB-LZYBPNLTSA-N	-1	2	317.301	0.629	50	30		DCEALM
Cc1nnc(NN=Cc2ccc(OCC(=O)[O-])cc2)[nH]c1=O	ZINC000253531401	396029275	/nfs/dbraw/zinc/02/92/75/396029275.db2.gz	JLONFCCCIRJTCY-UHFFFAOYSA-N	-1	2	303.278	0.795	50	30		DCEALM
COc1cc(-c2[nH]c(=O)[n-]c(=O)c2C#N)cc(OC)c1OC	ZINC000059386147	184138032	/nfs/dbraw/zinc/13/80/32/184138032.db2.gz	SGVVLDJFRAQPHZ-UHFFFAOYSA-N	-1	2	303.274	0.628	50	30		DCEALM
COc1ccc([N+](=O)[O-])cc1N/N=C1/C(=O)[N-]C(=O)NC1=O	ZINC000002133486	395681333	/nfs/dbraw/zinc/68/13/33/395681333.db2.gz	URZCRUBCXRNPDF-UHFFFAOYSA-N	-1	2	307.222	0.578	50	30		DCEALM
COc1ccc([N+](=O)[O-])cc1N/N=C1\C(=O)[N-]C(=O)NC1=O	ZINC000002133486	395681334	/nfs/dbraw/zinc/68/13/34/395681334.db2.gz	URZCRUBCXRNPDF-UHFFFAOYSA-N	-1	2	307.222	0.578	50	30		DCEALM
COc1ccc(C=NNc2nc3nc(=O)[nH]c(=O)c-3n[n-]2)cc1	ZINC000003893627	181053452	/nfs/dbraw/zinc/05/34/52/181053452.db2.gz	AQJHVBLOUBAJOS-MKMNVTDBSA-N	-1	2	313.277	0.268	50	30	biogenic	DCEALM
C/N=C1\NC(=O)C(CC(=O)Nc2ccc(C(=O)[O-])cc2)S1	ZINC000005558005	181256857	/nfs/dbraw/zinc/25/68/57/181256857.db2.gz	TWUPXDIAPILQIE-SECBINFHSA-N	-1	2	307.331	0.931	50	30		DCEALM
C/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S1	ZINC000005558005	181256858	/nfs/dbraw/zinc/25/68/58/181256858.db2.gz	TWUPXDIAPILQIE-SECBINFHSA-N	-1	2	307.331	0.931	50	30		DCEALM
C/C(=N\c1cccc(C(=O)[O-])c1)c1c(O)n(C)c(=O)n(C)c1=O	ZINC000101161183	415593866	/nfs/dbraw/zinc/59/38/66/415593866.db2.gz	NEFCTHOKABWCRH-LZYBPNLTSA-N	-1	2	317.301	0.629	50	30		DCEALM
COc1ccc(C=NNc2nc3nc(=O)[nH]c(=O)c-3n[n-]2)cc1	ZINC000031939384	523461217	/nfs/dbraw/zinc/46/12/17/523461217.db2.gz	AQJHVBLOUBAJOS-NSIKDUERSA-N	-1	2	313.277	0.268	50	30		DCEALM
O=c1nc2nc(NN=Cc3ccccc3F)[n-]nc-2c(=O)[nH]1	ZINC000004808806	181154705	/nfs/dbraw/zinc/15/47/05/181154705.db2.gz	MLZCDXJBOWOIFN-LHHJGKSTSA-N	-1	2	301.241	0.399	50	30		DCEALM
Cc1nnc(NN=Cc2ccc(OCC(=O)[O-])cc2)[nH]c1=O	ZINC000015015631	395689709	/nfs/dbraw/zinc/68/97/09/395689709.db2.gz	JLONFCCCIRJTCY-MKMNVTDBSA-N	-1	2	303.278	0.795	50	30		DCEALM
C/N=C1\NC(=O)C(CC(=O)Nc2ccc(C(=O)[O-])cc2)S1	ZINC000005558001	181256704	/nfs/dbraw/zinc/25/67/04/181256704.db2.gz	TWUPXDIAPILQIE-VIFPVBQESA-N	-1	2	307.331	0.931	50	30		DCEALM
C/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S1	ZINC000005558001	181256706	/nfs/dbraw/zinc/25/67/06/181256706.db2.gz	TWUPXDIAPILQIE-VIFPVBQESA-N	-1	2	307.331	0.931	50	30		DCEALM
CC(C)c1nsc(NCCn2cc(C#N)c(=O)[n-]c2=O)n1	ZINC000585132828	396640699	/nfs/dbraw/zinc/64/06/99/396640699.db2.gz	YRUBMUALJCGYDI-UHFFFAOYSA-N	-1	2	306.351	0.329	50	30		DCEALM