smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(C#N)c(=O)n(CCO)c(O)c1Cc1c(C)c(C#N)c(=O)n(CCO)c1O	ZINC000003174174	568859755	/nfs/dbraw/zinc/85/97/55/568859755.db2.gz	NYWXVKARNNFLTM-UHFFFAOYSA-N	0	2	400.391	-0.643	40	30		HBEBLN
O=C(CO)C(O)=C(O)[C@@H](O)[C@H](O)C(CNNc1ccccc1)NNc1ccccc1	ZINC000004403684	560735640	/nfs/dbraw/zinc/73/56/40/560735640.db2.gz	JERMDAVQYBUDDH-ZACWIKIRSA-N	0	2	418.450	-0.651	40	30		HBEBLN
O=C(CO)C(O)=C(O)[C@H](O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1	ZINC000004403685	560735569	/nfs/dbraw/zinc/73/55/69/560735569.db2.gz	JERMDAVQYBUDDH-OHNWUGPBSA-N	0	2	418.450	-0.651	40	30		HBEBLN
O=C(CO)C(O)=C(O)[C@H](O)[C@H](O)C(CNNc1ccccc1)NNc1ccccc1	ZINC000004403687	560735625	/nfs/dbraw/zinc/73/56/25/560735625.db2.gz	JERMDAVQYBUDDH-YFXIJQFYSA-N	0	2	418.450	-0.651	40	30		HBEBLN
CCNC(=O)C[C@@H]1S/C(=N\N=C2\NC(=O)[C@H](CC(=O)NCC)S2)NC1=O	ZINC000016681657	558799357	/nfs/dbraw/zinc/79/93/57/558799357.db2.gz	DUTLZGMRMZXWNE-YUMQZZPRSA-N	0	2	400.486	-0.871	40	30		HBEBLN
CCNC(=O)CC1S/C(=N\N=C2\NC(=O)[C@H](CC(=O)NCC)S2)NC1=O	ZINC000016681657	558799355	/nfs/dbraw/zinc/79/93/55/558799355.db2.gz	DUTLZGMRMZXWNE-YUMQZZPRSA-N	0	2	400.486	-0.871	40	30		HBEBLN
CCNC(=O)C[C@H]1S/C(=N\N=C2\NC(=O)[C@H](CC(=O)NCC)S2)NC1=O	ZINC000016681659	558799364	/nfs/dbraw/zinc/79/93/64/558799364.db2.gz	DUTLZGMRMZXWNE-OCAPTIKFSA-N	0	2	400.486	-0.871	40	30		HBEBLN
CCNC(=O)C[C@H]1S/C(=N\N=C2\NC(=O)[C@@H](CC(=O)NCC)S2)NC1=O	ZINC000016681660	558799397	/nfs/dbraw/zinc/79/93/97/558799397.db2.gz	DUTLZGMRMZXWNE-HTQZYQBOSA-N	0	2	400.486	-0.871	40	30		HBEBLN
CCNC(=O)CC1S/C(=N\N=C2\NC(=O)[C@@H](CC(=O)NCC)S2)NC1=O	ZINC000016681660	558799395	/nfs/dbraw/zinc/79/93/95/558799395.db2.gz	DUTLZGMRMZXWNE-HTQZYQBOSA-N	0	2	400.486	-0.871	40	30		HBEBLN
O=C(CO)C(O)=C(O)[C@@H](O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1	ZINC000017950824	558828917	/nfs/dbraw/zinc/82/89/17/558828917.db2.gz	JERMDAVQYBUDDH-KJYCYCJSSA-N	0	2	418.450	-0.651	40	30		HBEBLN
O=C(CO)C(O)=C(O)[C@@H](O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1	ZINC000104037368	559157468	/nfs/dbraw/zinc/15/74/68/559157468.db2.gz	JERMDAVQYBUDDH-AKANNTOXSA-N	0	2	418.450	-0.651	40	30		HBEBLN
O=C(CO)C(O)=C(O)[C@@H](O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1	ZINC000104037373	559157459	/nfs/dbraw/zinc/15/74/59/559157459.db2.gz	JERMDAVQYBUDDH-XODNNFAESA-N	0	2	418.450	-0.651	40	30		HBEBLN
O=C(CO)C(O)=C(O)[C@@H](O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1	ZINC000104037380	559157518	/nfs/dbraw/zinc/15/75/18/559157518.db2.gz	JERMDAVQYBUDDH-UJVMKEPESA-N	0	2	418.450	-0.651	40	30		HBEBLN
CC1(C)OC[C@H]([C@@H](OS(C)(=O)=O)[C@H]2OC(C)(C)O[C@H]2COS(C)(=O)=O)O1	ZINC000104189387	559158789	/nfs/dbraw/zinc/15/87/89/559158789.db2.gz	GSDSCWGTQKUWGC-NOOOWODRSA-N	0	2	418.486	-0.021	40	30		HBEBLN