smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1cn(N2CCOCC2)c(=O)[n-]c1=O	ZINC000000168252	181161063	/nfs/dbraw/zinc/16/10/63/181161063.db2.gz	XUVYQWSFYVZMQO-UHFFFAOYSA-N	-1	0	222.204	-1.624	50	30		BAEARM
CNC(=O)C(C#N)=N[N-]c1nc[nH]c1C(=O)NC	ZINC000001414510	173210763	/nfs/dbraw/zinc/21/07/63/173210763.db2.gz	QCMASDHZURPZGY-PJQLUOCWSA-N	-1	0	249.234	-1.193	50	30		BAEARM
NC(=S)NN=C1C(=O)[N-]C(=O)NC1=O	ZINC000001695838	181318699	/nfs/dbraw/zinc/31/86/99/181318699.db2.gz	PJLFKLCBVAVTJK-UHFFFAOYSA-N	-1	0	215.194	-2.458	50	30		BAEARM
N#Cc1c(N)[nH]c2nc(=O)[n-]c(=O)c-2c1C#N	ZINC000002170448	181076965	/nfs/dbraw/zinc/07/69/65/181076965.db2.gz	TYXQOPKFPGZANV-UHFFFAOYSA-N	-1	0	228.171	-1.063	50	30		BAEARM
CC(=O)ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O	ZINC000002516005	342722291	/nfs/dbraw/zinc/72/22/91/342722291.db2.gz	MDUQWFYJHRLNRN-SCSAIBSYSA-N	-1	0	237.189	-1.520	50	30	in-vitro	BAEARM
NC(=O)c1[nH]cnc1[N-]N=C1C(=O)NN=C1N	ZINC000004478078	181312550	/nfs/dbraw/zinc/31/25/50/181312550.db2.gz	DLQPYUKCTZBXAD-UHFFFAOYSA-N	-1	0	236.195	-1.481	50	30		BAEARM
O=[N+]([O-])N=C1N[C@@H]2[N-]c3nonc3N[C@H]2N1	ZINC000004552124	346604104	/nfs/dbraw/zinc/60/41/04/346604104.db2.gz	WGSCVAKZPHPRBU-LWMBPPNESA-N	-1	0	226.156	-1.700	50	30		BAEARM
O=[N+]([O-])N=C1N[C@H]2[N-]c3nonc3N[C@@H]2N1	ZINC000004552127	346604119	/nfs/dbraw/zinc/60/41/19/346604119.db2.gz	WGSCVAKZPHPRBU-JCYAYHJZSA-N	-1	0	226.156	-1.700	50	30		BAEARM
Cc1[n-][nH]c(=O)c1N=Nc1nc[nH]c1C(N)=O	ZINC000008572360	188050767	/nfs/dbraw/zinc/05/07/67/188050767.db2.gz	GYCVDRMAKALOOL-UHFFFAOYSA-N	-1	0	235.207	-1.218	50	30		BAEARM
NC1=NNC(=O)C1=N[N-]c1nc[nH]c1[N+](=O)[O-]	ZINC000008694803	181339532	/nfs/dbraw/zinc/33/95/32/181339532.db2.gz	VJHTUKKKRITAST-UHFFFAOYSA-N	-1	0	238.167	-1.512	50	30		BAEARM
Nc1nonc1/C(=N/[O-])n1cc(CO)nn1	ZINC000012428338	384320449	/nfs/dbraw/zinc/32/04/49/384320449.db2.gz	LEWQMNCXXCUQRL-TWGQIWQCSA-N	-1	0	225.168	-1.580	50	30		BAEARM
NC(N)=NC(=O)c1nc[n-]c1C(=O)N=C(N)N	ZINC000020111240	181323096	/nfs/dbraw/zinc/32/30/96/181323096.db2.gz	UUOLAYGBXQIQGL-UHFFFAOYSA-N	-1	0	238.211	-2.763	50	30		BAEARM
O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-]	ZINC000022116391	388640799	/nfs/dbraw/zinc/64/07/99/388640799.db2.gz	PPQRONHOSHZGFQ-LMVFSUKVSA-N	-1	0	230.109	-2.623	50	30	biogenic,in-vivo	BAEARM
O=C([O-])CNC(=O)CNC(=O)CS	ZINC000033967810	527611435	/nfs/dbraw/zinc/61/14/35/527611435.db2.gz	VRDXYRIUHRFBGD-UHFFFAOYSA-N	-1	0	206.223	-1.767	50	30		BAEARM
Cc1nn(CC(=O)[O-])c(C)[n+]1CC(=O)[O-]	ZINC000066324323	180386465	/nfs/dbraw/zinc/38/64/65/180386465.db2.gz	YVNHSBGUKWKREJ-UHFFFAOYSA-O	-1	0	214.201	-1.043	50	30		BAEARM
CC(=O)ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O	ZINC000076945503	191006364	/nfs/dbraw/zinc/00/63/64/191006364.db2.gz	MDUQWFYJHRLNRN-BYPYZUCNSA-N	-1	0	237.189	-1.520	50	30	in-vitro	BAEARM
CNC(=O)C(=N)NOC(=O)CCC(=O)[O-]	ZINC000090469705	524038210	/nfs/dbraw/zinc/03/82/10/524038210.db2.gz	QDXXQSSSVJDBKR-UHFFFAOYSA-N	-1	0	217.181	-1.378	50	30		BAEARM
CON=Cc1c([O-])n(C)c(=O)n(C)c1=O	ZINC000100324801	384319864	/nfs/dbraw/zinc/31/98/64/384319864.db2.gz	XZCVBBAUZNVDJZ-RUDMXATFSA-N	-1	0	213.193	-1.230	50	30		BAEARM
NC(=N\O)/C(=N\[O-])C(=N/O)/C(N)=N/O	ZINC000105406433	526846111	/nfs/dbraw/zinc/84/61/11/526846111.db2.gz	SIAXCLKKVVQDFA-NDBDHSCESA-N	-1	0	204.146	-1.860	50	30		BAEARM