smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO[C@]1(C[NH2+]Cc2cc(F)ccc2[O-])CCS(=O)(=O)C1	ZINC000721252088	662775766	/nfs/dbraw/zinc/77/57/66/662775766.db2.gz	AGTKEUAXFHCMQF-ZDUSSCGKSA-N	0	3	303.355	0.825	10	10		DCCEHN
O=C(NCCc1ccc(O)c(O)c1)c1[nH]nc2c1CNCC2	ZINC000262769525	534457700	/nfs/dbraw/zinc/45/77/00/534457700.db2.gz	IMYPABFSBDTIMP-UHFFFAOYSA-N	0	3	302.334	0.439	10	10		DCCEHN
COc1ccc(O)c(CNC(=O)c2[nH]nc3c2CNCC3)c1	ZINC000188900494	237383924	/nfs/dbraw/zinc/38/39/24/237383924.db2.gz	BUTPYRRNTAUUOA-UHFFFAOYSA-N	0	3	302.334	0.700	10	10		DCCEHN
COc1cccc([O-])c1C[NH2+]CCCN1CCCS1(=O)=O	ZINC000729684066	685321901	/nfs/dbraw/zinc/32/19/01/685321901.db2.gz	IKHILZVSGGEKEY-UHFFFAOYSA-N	0	3	314.407	0.916	10	10		DCCEHN
COc1cc(I)cc([C@H]([NH3+])CO)c1[O-]	ZINC000072199831	191075230	/nfs/dbraw/zinc/07/52/30/191075230.db2.gz	PGDGCNSQNGTBAL-SSDOTTSWSA-N	0	3	309.103	0.998	10	10		DCCEHN
CC(=O)Nc1ccc(S(=O)(=O)N[C@H](C)C(=O)C=[N+]=[N-])cc1	ZINC000096451459	395753788	/nfs/dbraw/zinc/75/37/88/395753788.db2.gz	UWJFKNLOGDKRBU-MRVPVSSYSA-O	0	3	311.343	0.191	10	10		DCCEHN
CO[C@@]1(C[NH2+]Cc2cc(F)ccc2[O-])CCS(=O)(=O)C1	ZINC000721252076	662775822	/nfs/dbraw/zinc/77/58/22/662775822.db2.gz	AGTKEUAXFHCMQF-CYBMUJFWSA-N	0	3	303.355	0.825	10	10		DCCEHN
CCOC(=O)C([N+]#N)=C([O-])CN1C(=O)c2ccccc2C1=O	ZINC000096024102	415571969	/nfs/dbraw/zinc/57/19/69/415571969.db2.gz	SRGIYTFJNZQBRP-UHFFFAOYSA-N	0	3	302.266	0.095	10	10		DCCEHN
CCOC(=O)C(=[N+]=[N-])C(=O)CN1C(=O)c2ccccc2C1=O	ZINC000096024102	415571975	/nfs/dbraw/zinc/57/19/75/415571975.db2.gz	SRGIYTFJNZQBRP-UHFFFAOYSA-N	0	3	302.266	0.095	10	10		DCCEHN
COc1cc(I)cc([C@@H]([NH3+])CO)c1[O-]	ZINC000072199832	191075053	/nfs/dbraw/zinc/07/50/53/191075053.db2.gz	PGDGCNSQNGTBAL-ZETCQYMHSA-N	0	3	309.103	0.998	10	10		DCCEHN
COc1cc(O)c(CN2CCN(CCO)[C@@H](C)C2)cc1OC	ZINC000190237525	670399896	/nfs/dbraw/zinc/39/98/96/670399896.db2.gz	DNMKWNPIPPNZDZ-LBPRGKRZSA-N	0	3	310.394	0.908	10	10		DCCEHN
C[C@H](C(=O)C=[N+]=[N-])N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000096450763	395753699	/nfs/dbraw/zinc/75/36/99/395753699.db2.gz	XBLLRDGPQIBFQB-MRVPVSSYSA-N	0	3	313.315	0.483	10	10		DCCEHN
COc1cc(O)c(CN2CCN(CCO)[C@H](C)C2)cc1OC	ZINC000190237508	670399912	/nfs/dbraw/zinc/39/99/12/670399912.db2.gz	DNMKWNPIPPNZDZ-GFCCVEGCSA-N	0	3	310.394	0.908	10	10		DCCEHN
CN(C)C[C@@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CCO1	ZINC000181093832	521849069	/nfs/dbraw/zinc/84/90/69/521849069.db2.gz	IYCVLJJZSHYKRK-DIECRNLCSA-N	0	3	306.362	0.900	10	10		DCCEHN
CN(C)C[C@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CCO1	ZINC000181093850	521879044	/nfs/dbraw/zinc/87/90/44/521879044.db2.gz	IYCVLJJZSHYKRK-BPJJOFIESA-N	0	3	306.362	0.900	10	10		DCCEHN