smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)C1=C(O)CC([NH3+])=C[C@@H]1c1ccco1	ZINC000040162997	343397480	/nfs/dbraw/zinc/39/74/80/343397480.db2.gz	HZAFOFAALWDUCC-KCJUWKMLSA-N	-1	2	235.239	0.968	50	30		BCEALM
COc1ccc(-c2[nH]c(=O)[n-]c(=O)c2C#N)cc1	ZINC000003177002	175028744	/nfs/dbraw/zinc/02/87/44/175028744.db2.gz	FOMDCNKDJGVZNF-UHFFFAOYSA-N	-1	2	243.222	0.610	50	30		BCEALM
O=C([O-])c1ccc2c(c1)C(=NO)C(=O)N2	ZINC000242648906	526384908	/nfs/dbraw/zinc/38/49/08/526384908.db2.gz	RKDQHUAJANZKFK-UHFFFAOYSA-N	-1	2	206.157	0.515	50	30		BCEALM
Cc1ccccc1N/N=C1/C(=O)[N-]C(=O)NC1=O	ZINC000016362853	179295934	/nfs/dbraw/zinc/29/59/34/179295934.db2.gz	NPDMWKWHMABPQK-UHFFFAOYSA-N	-1	2	246.226	0.969	50	30		BCEALM
Cc1ccccc1N/N=C1\C(=O)[N-]C(=O)NC1=O	ZINC000016362853	179295937	/nfs/dbraw/zinc/29/59/37/179295937.db2.gz	NPDMWKWHMABPQK-UHFFFAOYSA-N	-1	2	246.226	0.969	50	30		BCEALM
COC(=O)C1=C(O)CC([NH3+])=C[C@H]1c1ccco1	ZINC000040162995	343397316	/nfs/dbraw/zinc/39/73/16/343397316.db2.gz	HZAFOFAALWDUCC-KWQFWETISA-N	-1	2	235.239	0.968	50	30		BCEALM
O=C([O-])c1ccccc1NC(=O)/C=N/O	ZINC000019287430	384515789	/nfs/dbraw/zinc/51/57/89/384515789.db2.gz	HKECZOKZNVYPQT-BJMVGYQFSA-N	-1	2	208.173	0.783	50	30		BCEALM
N#Cc1c(=O)[n-]c(=O)[nH]c1-c1ccc(F)cc1	ZINC000095562722	181071643	/nfs/dbraw/zinc/07/16/43/181071643.db2.gz	PYZXRFSLIDXXCS-UHFFFAOYSA-N	-1	2	231.186	0.741	50	30		BCEALM
O=C([O-])c1ccc(NC(=O)C=NO)cc1	ZINC000254608660	526375072	/nfs/dbraw/zinc/37/50/72/526375072.db2.gz	SDTJRMCHWCUSBN-UHFFFAOYSA-N	-1	2	208.173	0.783	50	30		BCEALM
N#CCOc1ccccc1[P@](=O)([O-])O	ZINC000009418958	181044100	/nfs/dbraw/zinc/04/41/00/181044100.db2.gz	PGCYHXQVNNACMA-UHFFFAOYSA-N	-1	2	213.129	0.392	50	30		BCEALM
N#CCOc1ccccc1[P@@](=O)([O-])O	ZINC000009418958	181044102	/nfs/dbraw/zinc/04/41/02/181044102.db2.gz	PGCYHXQVNNACMA-UHFFFAOYSA-N	-1	2	213.129	0.392	50	30		BCEALM
O=[N+]([O-])c1ccc([O-])c(CN=Nc2nn[nH]n2)c1	ZINC000003898312	342739416	/nfs/dbraw/zinc/73/94/16/342739416.db2.gz	QWHAGNDMBYFSSR-RUDMXATFSA-N	-1	2	249.190	0.260	50	30		BCEALM
O=C([O-])c1ccc(NC(=O)/C=N/O)cc1	ZINC000003213391	384001806	/nfs/dbraw/zinc/00/18/06/384001806.db2.gz	SDTJRMCHWCUSBN-BJMVGYQFSA-N	-1	2	208.173	0.783	50	30		BCEALM
C=C(C)C(=O)OCCO[P@@](=O)([O-])O	ZINC000002582051	345790398	/nfs/dbraw/zinc/79/03/98/345790398.db2.gz	SEILKFZTLVMHRR-UHFFFAOYSA-N	-1	2	210.122	0.215	50	30		BCEALM
C=C(C)C(=O)OCCO[P@](=O)([O-])O	ZINC000002582051	345790402	/nfs/dbraw/zinc/79/04/02/345790402.db2.gz	SEILKFZTLVMHRR-UHFFFAOYSA-N	-1	2	210.122	0.215	50	30		BCEALM
O=C([O-])c1ccccc1NC(=O)/C=N\O	ZINC000004991767	384094526	/nfs/dbraw/zinc/09/45/26/384094526.db2.gz	HKECZOKZNVYPQT-YHYXMXQVSA-N	-1	2	208.173	0.783	50	30		BCEALM