smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)Cn1cnc(/N=C2\SC(CC(=O)OC)C(=O)N2C)c1C(=O)OCC	ZINC000008695018	569470200	/nfs/dbraw/zinc/47/02/00/569470200.db2.gz	IZDMTNYUZJDYLW-YTDXYSGGSA-N	0	2	426.451	0.747	50	30		ICEALN
CCOC(=O)Cn1cnc(/N=C2\SC(CC(=O)OC)C(=O)N2C)c1C(=O)OCC	ZINC000008695019	569470191	/nfs/dbraw/zinc/47/01/91/569470191.db2.gz	IZDMTNYUZJDYLW-FHFYJZPISA-N	0	2	426.451	0.747	50	30		ICEALN
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NN=C3C(=O)NC(=S)NC3=O)cc2)n1	ZINC000012487185	524593148	/nfs/dbraw/zinc/59/31/48/524593148.db2.gz	LZQNIFOHEIPNDS-UHFFFAOYSA-N	0	2	433.475	0.193	50	30		ICEALN
CCOC(=O)c1ccc(NC(=O)CC2S/C(=N/N=C3\NC(=O)CS3)NC2=O)cc1	ZINC000013496935	521501603	/nfs/dbraw/zinc/50/16/03/521501603.db2.gz	YZQITBNACUIOSG-LLVKDONJSA-N	0	2	435.487	0.914	50	30		ICEALN
C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@@H]3[C@@H](O)[C@@H]21	ZINC000016052277	563020805	/nfs/dbraw/zinc/02/08/05/563020805.db2.gz	JBIWCJUYHHGXTC-AKNGSSGZSA-N	0	2	444.440	0.702	50	30	biogenic,fda	ICEALN
O=[N+]([O-])c1cc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)ccc1O	ZINC000036026114	527326312	/nfs/dbraw/zinc/32/63/12/527326312.db2.gz	ZLWBJQOLDVOZPO-XDHOZWIPSA-N	0	2	430.425	0.605	50	30		ICEALN
O=[N+]([O-])c1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1O	ZINC000036026114	527326308	/nfs/dbraw/zinc/32/63/08/527326308.db2.gz	ZLWBJQOLDVOZPO-XDHOZWIPSA-N	0	2	430.425	0.605	50	30		ICEALN
O=[N+]([O-])c1cccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1O	ZINC000036026151	527384976	/nfs/dbraw/zinc/38/49/76/527384976.db2.gz	JGLXMMDISMRTSE-XDHOZWIPSA-N	0	2	430.425	0.605	50	30		ICEALN
O=[N+]([O-])c1ccc(O)c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1	ZINC000036489940	527369091	/nfs/dbraw/zinc/36/90/91/527369091.db2.gz	GZRSSZYKOLAOST-XDHOZWIPSA-N	0	2	430.425	0.605	50	30		ICEALN
O=[N+]([O-])c1cccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1O	ZINC000252614159	569197586	/nfs/dbraw/zinc/19/75/86/569197586.db2.gz	JGLXMMDISMRTSE-UHFFFAOYSA-N	0	2	430.425	0.605	50	30		ICEALN