smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=C(CO)C[C@@]12O[C@]1(C(=O)OCCO)C(=O)c1ccccc1C2=O	ZINC000085592725	291028189	/nfs/dbraw/zinc/02/81/89/291028189.db2.gz	PQZDTTGYXQRNAS-OALUTQOASA-N	0	0	360.362	0.828	1	10	biogenic,in-vitro	FCCFRN
NC(=O)C[C@H]1OC(=O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cccc1C3=O	ZINC000006093806	560205241	/nfs/dbraw/zinc/20/52/41/560205241.db2.gz	QZENCFIHIPLZMU-LLVKDONJSA-N	0	0	367.313	0.889	1	10	in-vitro	FCCFRN
O=C[n+]1cccn1-c1cc2c(cc1Cl)[nH]c(=O)c1nc(C(=O)[O-])nn12	ZINC000027326865	581101944	/nfs/dbraw/zinc/10/19/44/581101944.db2.gz	PVELSYSVHAAJBJ-UHFFFAOYSA-O	0	0	359.709	0.039	1	10		FCCFRN
Nc1c(/N=N/c2ccccc2)c(=O)nc2sc(S(N)(=O)=O)nn21	ZINC000096907266	209160279	/nfs/dbraw/zinc/16/02/79/209160279.db2.gz	QRMKFXBVLFFBNC-FOCLMDBBSA-N	0	0	351.373	0.796	1	10		FCCFRN
COc1cccc([C@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(C(C)C)C(=O)[C@H]32)c1O	ZINC000104058440	222349087	/nfs/dbraw/zinc/34/90/87/222349087.db2.gz	WNPOIOPYLLSBQR-WLHTULFXSA-N	0	0	362.382	0.898	1	10		FCCFRN
CCOC(=O)C[C@@H](NC(=O)c1[nH]cnc1N=NN(C)C)C(=O)OCC	ZINC000017217871	211183574	/nfs/dbraw/zinc/18/35/74/211183574.db2.gz	HQUKRJPQPMDVBB-CUUZCIBOSA-N	0	0	354.367	0.585	1	10		FCCFRN
COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	ZINC000103004789	222318197	/nfs/dbraw/zinc/31/81/97/222318197.db2.gz	WNPOIOPYLLSBQR-CVXDAYKESA-N	0	0	362.382	0.898	1	10		FCCFRN
CCOC(=O)C[C@H](NC(=O)c1[nH]cnc1N=NN(C)C)C(=O)OCC	ZINC000017217876	211183269	/nfs/dbraw/zinc/18/32/69/211183269.db2.gz	HQUKRJPQPMDVBB-AFYZYGBZSA-N	0	0	354.367	0.585	1	10		FCCFRN
O=C1NC(=S)S[C@@H]1NS(=O)(=O)c1ccc(-c2ncccn2)cc1	ZINC000003611296	210490061	/nfs/dbraw/zinc/49/00/61/210490061.db2.gz	UKBBZCYTQNFVMC-LBPRGKRZSA-N	0	0	366.449	0.896	1	10		FCCFRN
COc1cccc([C@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(C(C)C)C(=O)[C@H]23)c1O	ZINC000013133102	220059606	/nfs/dbraw/zinc/05/96/06/220059606.db2.gz	WNPOIOPYLLSBQR-OFEPTWOUSA-N	0	0	362.382	0.898	1	10		FCCFRN
NC(=O)C[C@@H]1OC(=O)Cc2cc3c(c(O)c21)C(=O)c1c(O)cccc1C3=O	ZINC000005648475	560202602	/nfs/dbraw/zinc/20/26/02/560202602.db2.gz	QZENCFIHIPLZMU-NSHDSACASA-N	0	0	367.313	0.889	1	10	in-vitro	FCCFRN