smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1c2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2[N-]C1=C1Nc2ccc(S(=O)(=O)[O-])cc2C1=O	ZINC000006943716	552980132	/nfs/dbraw/zinc/98/01/32/552980132.db2.gz	CNNOYTGBYSBIAQ-YPKPFQOOSA-N	-4	1	502.460	0.555	40	30		KCEBML
CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@@H](NC(=O)CN)C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000008214441	552984361	/nfs/dbraw/zinc/98/43/61/552984361.db2.gz	BGGBQBAMDUCKFN-DXBBTUNJSA-N	-2	1	628.768	0.430	40	30		KCEBML
CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](NC(=O)CN)C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000072266902	553646953	/nfs/dbraw/zinc/64/69/53/553646953.db2.gz	BGGBQBAMDUCKFN-MYGLTJDJSA-N	-2	1	628.768	0.430	40	30		KCEBML
CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@H](CCC[C@H](NC(=O)CN)C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000072266903	553646841	/nfs/dbraw/zinc/64/68/41/553646841.db2.gz	BGGBQBAMDUCKFN-FNAHDJPLSA-N	-2	1	628.768	0.430	40	30		KCEBML
CCCCCCCCCCCC(=O)N[C@@H](C)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](NC(=O)CN)C(N)=O)C(=O)[O-])C(=O)[O-]	ZINC000072266904	553646912	/nfs/dbraw/zinc/64/69/12/553646912.db2.gz	BGGBQBAMDUCKFN-LNRXMEIDSA-N	-2	1	628.768	0.430	40	30		KCEBML
CN(C)c1cc([N+](=O)[O-])c([O-])c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000079380922	1066292518	/nfs/dbraw/zinc/29/25/18/1066292518.db2.gz	GEGDTZYTPKKFGB-IRDJJEOVSA-N	-2	1	502.480	0.095	40	30		KCEBML
C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000085552684	562753236	/nfs/dbraw/zinc/75/32/36/562753236.db2.gz	FAFRRYBYQKPKSY-AJSRVUJESA-N	-2	1	789.239	0.510	40	30	in-vitro	KCEBML
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c(=O)[n-]n3C)CS[C@H]12)c1csc(N=Cc2ccc(O)cc2)n1	ZINC000095101146	553700323	/nfs/dbraw/zinc/70/03/23/553700323.db2.gz	SONLESWIXSKWBI-NDRVVSHBSA-N	-2	1	658.700	0.675	40	30		KCEBML
O=C1c2c([O-])cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccc(S(=O)(=O)[O-])cc1	ZINC000136807445	571449837	/nfs/dbraw/zinc/44/98/37/571449837.db2.gz	SBHZRJYBSCKTOB-OBGWFSINSA-N	-4	1	504.476	0.779	40	30		KCEBML
C=C(C)[C@@H]1NC(=O)[C@@H](NC)[C@@H](O)c2cc(Cl)c(O)c(c2)O[C@](C)(CC)[C@H](C(=O)N2CC=C[C@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC000575440655	1066236796	/nfs/dbraw/zinc/23/67/96/1066236796.db2.gz	FAFRRYBYQKPKSY-MSBSFVTFSA-N	-2	1	789.239	0.510	40	30	in-vitro	KCEBML
C=C(C)[C@H]1NC(=O)[C@H](NC)[C@H](O)c2cc(Cl)c(O)c(c2)O[C@@](C)(CC)[C@@H](C(=O)N2CC=C[C@@H]2C(=O)N/C(C(=O)N/C(=C/C(=O)[O-])C(=O)[O-])=C(\C)CC)NC1=O	ZINC001529050327	1066287289	/nfs/dbraw/zinc/28/72/89/1066287289.db2.gz	FAFRRYBYQKPKSY-IFEDWRKVSA-N	-2	1	789.239	0.510	40	30		KCEBML