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)/C(C#N)=C/c1ccc(-c2ccc(C(=O)[O-])cc2)o1	ZINC000001770515	956864617	/nfs/dbraw/zinc/86/46/17/956864617.db2.gz	GKKPDVVQZLXIHW-UKTHLTGXSA-N	-1	0	311.293	3.115	50	50		DGGARM
Cn1c2ccccc2nc1/C(C#N)=C/c1ccc(C(=O)[O-])cc1	ZINC000004137306	948767923	/nfs/dbraw/zinc/76/79/23/948767923.db2.gz	CUURSKHDUICBSD-GXDHUFHOSA-N	-1	0	303.321	3.336	50	50		DGGARM
N#C/C(=C/c1ccc(F)cc1)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000002632094	956865738	/nfs/dbraw/zinc/86/57/38/956865738.db2.gz	GPULDWFLYUTLJP-LCYFTJDESA-N	-1	0	310.284	3.070	50	50		DGGARM
CCOC(=O)/C(C#N)=C\c1ccc(-c2ccc(C(=O)[O-])cc2)o1	ZINC000004812691	956870098	/nfs/dbraw/zinc/87/00/98/956870098.db2.gz	GKKPDVVQZLXIHW-LCYFTJDESA-N	-1	0	311.293	3.115	50	50		DGGARM
O=C([O-])CCCc1ccc(N(CCCl)CCCl)cc1	ZINC000000001115	1237121913	/nfs/dbraw/zinc/12/19/13/1237121913.db2.gz	JCKYGMPEJWAADB-UHFFFAOYSA-N	-1	0	304.217	3.378	50	50	fda	DGGARM
C[C@@H](NC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])cc1)c1ccccc1	ZINC000005093533	948767869	/nfs/dbraw/zinc/76/78/69/948767869.db2.gz	KVUXKYSTSCKLSR-VVBXCHJUSA-N	-1	0	320.348	3.169	50	50		DGGARM
CCOc1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)[O-])c2C)cc1	ZINC000033768933	957189240	/nfs/dbraw/zinc/18/92/40/957189240.db2.gz	GHLHRFMRFPOJLT-GDNBJRDFSA-N	-1	0	310.353	3.484	50	50		DGGARM
N#C/C(=C\c1ccc(F)cc1)C(=O)Nc1ccc(C(=O)[O-])cc1	ZINC000002632093	956865823	/nfs/dbraw/zinc/86/58/23/956865823.db2.gz	GPULDWFLYUTLJP-UKTHLTGXSA-N	-1	0	310.284	3.070	50	50		DGGARM
CCOc1ccc(-n2c(C)cc(/C=C(\C#N)C(=O)[O-])c2C)cc1	ZINC000003305436	956868066	/nfs/dbraw/zinc/86/80/66/956868066.db2.gz	GHLHRFMRFPOJLT-XNTDXEJSSA-N	-1	0	310.353	3.484	50	50		DGGARM
Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C(/C#N)C(=O)[O-]	ZINC000071793187	957732938	/nfs/dbraw/zinc/73/29/38/957732938.db2.gz	ROEUUUNILYMMMB-WDZFZDKYSA-N	-1	0	319.723	3.024	50	50		DGGARM
O=C([O-])C1CCN(C(=O)CCCC[C@H]2CCSS2)CC1	ZINC000096221690	949193022	/nfs/dbraw/zinc/19/30/22/949193022.db2.gz	ZKWILPHSDPXKSW-LBPRGKRZSA-N	-1	0	317.476	3.024	50	50	biogenic	DGGARM
Cc1cccc(NC(=O)/C(C#N)=C\c2cccc(C(=O)[O-])c2)c1	ZINC000222323477	959812019	/nfs/dbraw/zinc/81/20/19/959812019.db2.gz	RMNRVFLRTKDPJT-GDNBJRDFSA-N	-1	0	306.321	3.239	50	50		DGGARM
C[C@H](NC(=O)/C(C#N)=C/c1ccc(C(=O)[O-])cc1)c1ccccc1	ZINC000005093530	948767233	/nfs/dbraw/zinc/76/72/33/948767233.db2.gz	KVUXKYSTSCKLSR-HNEYUBDGSA-N	-1	0	320.348	3.169	50	50		DGGARM
Cc1ccc(NC(=O)/C(C#N)=C/c2ccc(C(=O)[O-])cc2)cc1	ZINC000004705189	956870849	/nfs/dbraw/zinc/87/08/49/956870849.db2.gz	CNSVEGHUKWHXQZ-XNTDXEJSSA-N	-1	0	306.321	3.239	50	50		DGGARM
N#C/C(=C\c1csc(COc2ccc(Cl)cc2)n1)C(=O)[O-]	ZINC000060452693	957571179	/nfs/dbraw/zinc/57/11/79/957571179.db2.gz	NYMVDWPVQBQSAU-WEVVVXLNSA-N	-1	0	320.757	3.367	50	50		DGGARM
O=C([O-])C1CCN(C(=O)CCCC[C@@H]2CCSS2)CC1	ZINC000096221688	949192621	/nfs/dbraw/zinc/19/26/21/949192621.db2.gz	ZKWILPHSDPXKSW-GFCCVEGCSA-N	-1	0	317.476	3.024	50	50	biogenic	DGGARM
COc1ccc(/C=C(\C#N)C(=O)[O-])cc1OCc1ccccc1	ZINC000005676231	956873337	/nfs/dbraw/zinc/87/33/37/956873337.db2.gz	KVXWLCRMCLWZPU-OQLLNIDSSA-N	-1	0	309.321	3.266	50	50		DGGARM
Cc1cccc(NC(=O)/C(C#N)=C/c2cccc(C(=O)[O-])c2)c1	ZINC000095943456	958335964	/nfs/dbraw/zinc/33/59/64/958335964.db2.gz	RMNRVFLRTKDPJT-XNTDXEJSSA-N	-1	0	306.321	3.239	50	50		DGGARM
Cn1c2ccccc2nc1/C(C#N)=C\c1ccc(C(=O)[O-])cc1	ZINC000033936075	948804630	/nfs/dbraw/zinc/80/46/30/948804630.db2.gz	CUURSKHDUICBSD-UVTDQMKNSA-N	-1	0	303.321	3.336	50	50		DGGARM
Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C(\C#N)C(=O)[O-]	ZINC000007155557	956879602	/nfs/dbraw/zinc/87/96/02/956879602.db2.gz	YARMSLTXAIXAEE-NTUHNPAUSA-N	-1	0	315.760	3.193	50	50		DGGARM
Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C(\C#N)C(=O)[O-]	ZINC000023718581	957157783	/nfs/dbraw/zinc/15/77/83/957157783.db2.gz	ROEUUUNILYMMMB-IZZDOVSWSA-N	-1	0	319.723	3.024	50	50		DGGARM
N#C/C(=C\c1ccc(OCC(=O)[O-])cc1)c1nc2ccccc2[nH]1	ZINC000003902667	956868172	/nfs/dbraw/zinc/86/81/72/956868172.db2.gz	VKCPAXOWUFCKTN-UKTHLTGXSA-N	-1	0	319.320	3.090	50	50		DGGARM