smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@](C(=O)O[C@H]1C[N+]2(CC(N)=O)CCC1CC2)(c1cccs1)N1CCCCC1	ZINC000073167198	717134390	/nfs/dbraw/zinc/13/43/90/717134390.db2.gz	WKMMKXONQAAZDT-JZXTWQBISA-O	1	0	406.572	2.087	1	30		HEEFRO
C=C1[C@@H](O)[C@]23CC[C@H]1[C@H](OC(C)=O)[C@H]2[C@]12[C@@H]4C[C@H]3[C@H]1[N@H+](CC)C[C@]4(C)CC[C@@H]2O	ZINC000095912794	291202368	/nfs/dbraw/zinc/20/23/68/291202368.db2.gz	WYDGCJLTZZIEHA-RGBYBVADSA-N	1	0	401.547	2.363	1	30	biogenic,in-vitro	HEEFRO
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1	ZINC000013804320	581091317	/nfs/dbraw/zinc/09/13/17/581091317.db2.gz	YLLGNGKRDMZJKT-UHFFFAOYSA-O	1	0	424.546	2.264	1	30		HEEFRO
CC#CCn1c(C(=O)NCc2nc(C)cc3ccccc32)nnc1N1CCC[C@H]([NH3+])C1	ZINC000029046074	581094174	/nfs/dbraw/zinc/09/41/74/581094174.db2.gz	DQACYJHUZNCJLX-SFHVURJKSA-N	1	0	417.517	2.016	1	30		HEEFRO
C=C1[C@H]2C[C@@]3([C@H]4C[C@H]5[C@@]6([C@@H]3C[C@@H]2O)[C@@H]4[N@H+](CC)C[C@]5(C)CC[C@@H]6O)[C@@H]1OC(C)=O	ZINC000070454324	291202393	/nfs/dbraw/zinc/20/23/93/291202393.db2.gz	CZXUYBQFBFSXKM-ORDWSRHTSA-N	1	0	401.547	2.363	1	30	biogenic,in-vitro	HEEFRO
C[C@@](C(=O)O[C@H]1C[N+]2(CC(N)=O)CCC1CC2)(c1ccccc1)N1CCCCC1	ZINC000073167195	717134409	/nfs/dbraw/zinc/13/44/09/717134409.db2.gz	DYNQEVUMIFLEOX-WFMIRFNLSA-O	1	0	400.543	2.025	1	30		HEEFRO
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCc1ccc(S(N)(=O)=O)cc1	ZINC000013804310	581091311	/nfs/dbraw/zinc/09/13/11/581091311.db2.gz	TXVDXIBGSYWNSN-UHFFFAOYSA-O	1	0	410.519	2.222	1	30		HEEFRO
C[NH2+]CCOC(=O)/C=C1\CC[C@H]2[C@H]([C@H]1C)[C@H](O)C[C@H]1[C@@](C)(C=O)[C@@H](O)CC[C@@]12C	ZINC000033833083	291205670	/nfs/dbraw/zinc/20/56/70/291205670.db2.gz	UYLBTGMINJIZAG-KYLXLBDSSA-N	1	0	407.551	2.085	1	30	biogenic,in-vitro	HEEFRO
CC(C)(CC(=O)N1CCc2cc(F)cc(F)c2C1)[NH2+]CC(=O)N1CCC[C@H]1C#N	ZINC000013679194	581093217	/nfs/dbraw/zinc/09/32/17/581093217.db2.gz	GPDZKJWJYYKLCJ-INIZCTEOSA-N	1	0	404.461	2.122	1	30		HEEFRO
N#Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CC[NH3+])c3c2)CC1	ZINC000003810254	132268850	/nfs/dbraw/zinc/26/88/50/132268850.db2.gz	GDPQCZJZKFQSEA-UHFFFAOYSA-N	1	0	403.486	2.268	1	30		HEEFRO
CNC1=[NH+]CC#C[C@@H]2C[C@@H](C)[C@@]34CCC(C(=O)[O-])=C3C[C@@H]2[C@@]42CN1C=C[C@H]2C[NH2+]C	ZINC000103524938	291205849	/nfs/dbraw/zinc/20/58/49/291205849.db2.gz	OCICCUFSWHYECY-OSKIIYBASA-N	1	0	408.546	2.067	1	30	biogenic,in-vitro	HEEFRO
CC#CCn1c(C(=O)NCc2nc(C)cc3ccccc32)nnc1N1CCC[C@@H]([NH3+])C1	ZINC000029046071	581094338	/nfs/dbraw/zinc/09/43/38/581094338.db2.gz	DQACYJHUZNCJLX-GOSISDBHSA-N	1	0	417.517	2.016	1	30		HEEFRO