smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(S(=O)(=O)N2Cc3cc(N(CC(=O)[O-])CC(=O)[O-])ccc3C[C@@H]2C(=O)N[O-])cc1	ZINC000013472385	562965958	/nfs/dbraw/zinc/96/59/58/562965958.db2.gz	OMKNYOFUDPIBPL-GOSISDBHSA-N	-3	3	493.494	0.292	1	30		JCEFHL
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H]([N-]S(=O)(=O)CCc1ccncc1)C(=O)N[O-])C(C)(C)C	ZINC000013802368	562994422	/nfs/dbraw/zinc/99/44/22/562994422.db2.gz	KWTUEDAYOTUMEG-FGTMMUONSA-N	-2	3	499.634	0.357	1	30		JCEFHL
Nc1nc(N)c(CCC[C@@H](C=O)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000013838234	563001596	/nfs/dbraw/zinc/00/15/96/563001596.db2.gz	WZLQSNFXSSZKIT-ZFWWWQNUSA-N	-3	3	459.459	0.288	1	30		JCEFHL
Nc1nc(N)c(CCC[C@H](C=O)c2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[n-]1	ZINC000013838237	563001599	/nfs/dbraw/zinc/00/15/99/563001599.db2.gz	WZLQSNFXSSZKIT-HIFRSBDPSA-N	-3	3	459.459	0.288	1	30		JCEFHL
C#CCN(C[C@H]1CCc2nc(N)[n-]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028256341	563059250	/nfs/dbraw/zinc/05/92/50/563059250.db2.gz	ZOLYPGWZGDQXCC-LIRRHRJNSA-N	-3	3	481.509	0.645	1	30		JCEFHL
C#CCN(C[C@@H]1CCc2nc(N)[n-]c(=O)c2C1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028256346	563059217	/nfs/dbraw/zinc/05/92/17/563059217.db2.gz	ZOLYPGWZGDQXCC-KUHUBIRLSA-N	-3	3	481.509	0.645	1	30		JCEFHL
Nc1ncnc2ncn([C@H]3C[C@H](O)[C@@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])O3)c21	ZINC000028604533	563071622	/nfs/dbraw/zinc/07/16/22/563071622.db2.gz	YLXSPHJCJBXKNZ-YNEHKIRRSA-N	-2	3	450.433	0.029	1	30		JCEFHL
Nc1ncnc2ncn([C@@H]3O[C@H](COS(=O)(=O)[N-]C(=O)c4ccccc4[O-])C[C@H]3O)c21	ZINC000028604534	563071664	/nfs/dbraw/zinc/07/16/64/563071664.db2.gz	NERGYNIRPZTXFM-DKRRZFASSA-N	-2	3	450.433	0.029	1	30		JCEFHL
CCCCCCCN([O-])C(=O)SC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-]	ZINC000036176618	563123328	/nfs/dbraw/zinc/12/33/28/563123328.db2.gz	BRCVFVPDJZMQPO-STQMWFEESA-N	-2	3	464.541	0.379	1	30	in-vivo	JCEFHL
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000036386996	563129002	/nfs/dbraw/zinc/12/90/02/563129002.db2.gz	GGQJXCQBBONZFX-CKLJQEEZSA-N	-2	3	476.869	0.216	1	30		JCEFHL
C=C1c2c(Cl)ccc(O)c2C([O-])=C2C(=O)[C@@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12	ZINC000036386996	563129001	/nfs/dbraw/zinc/12/90/01/563129001.db2.gz	GGQJXCQBBONZFX-CKLJQEEZSA-N	-2	3	476.869	0.216	1	30		JCEFHL
N#Cc1ccc(CSc2nc3c(nc[n-]c3=O)n2[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1	ZINC000049053137	563200196	/nfs/dbraw/zinc/20/01/96/563200196.db2.gz	FIZGZEAJLKVWBV-GDLHICMESA-N	-3	3	495.410	0.012	1	30		JCEFHL
N#Cc1ccc(CSc2nc3c(nc[n-]c3=O)n2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1	ZINC000049053141	563200206	/nfs/dbraw/zinc/20/02/06/563200206.db2.gz	FIZGZEAJLKVWBV-LSCFUAHRSA-N	-3	3	495.410	0.012	1	30		JCEFHL
C=C1c2c([S-])ccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]3C[C@H]12	ZINC000058500363	563206688	/nfs/dbraw/zinc/20/66/88/563206688.db2.gz	XUJRLDAHUOJTQZ-HNDJMPFGSA-N	-2	3	460.508	0.045	1	30		JCEFHL
C=C1c2c([S-])ccc(O)c2C(=O)[C@H]2[C@H](O)[C@]3(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]3C[C@H]12	ZINC000058500363	563206687	/nfs/dbraw/zinc/20/66/87/563206687.db2.gz	XUJRLDAHUOJTQZ-HNDJMPFGSA-N	-2	3	460.508	0.045	1	30		JCEFHL
O=C([O-])[C@@]12C=CC(=O)[C@@](O)([C@@H](O)[C@H](Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c3)O1)[C@@H]2O	ZINC000085491387	560075219	/nfs/dbraw/zinc/07/52/19/560075219.db2.gz	LOKDLRDPBSWPIQ-XEBLDREYSA-N	-2	3	482.397	0.316	1	30	biogenic,in-vitro	JCEFHL
O=C[C@@]1(O)[C@@H](O)[C@H](Oc2ccc3c(=O)c(-c4ccc([O-])cc4)coc3c2)O[C@H](C(=O)[O-])[C@H]1O	ZINC000085491451	560075200	/nfs/dbraw/zinc/07/52/00/560075200.db2.gz	OJRCMXGGXVKCHZ-KAHCOFSNSA-N	-2	3	458.375	0.006	1	30	biogenic,in-vitro	JCEFHL
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@H]3[C@@H](N(C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000009302286	562955838	/nfs/dbraw/zinc/95/58/38/562955838.db2.gz	FFTVPQUHLQBXQZ-NZSJYHRGSA-N	-2	3	457.483	0.030	3	30		JCEFHL
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C([O-])[C@@]3(O)C(=O)C1=C2[O-]	ZINC000009302286	562955837	/nfs/dbraw/zinc/95/58/37/562955837.db2.gz	FFTVPQUHLQBXQZ-NZSJYHRGSA-N	-2	3	457.483	0.030	3	30		JCEFHL