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(CCN=c2nc(C3CCCCC3)[n-]s2)c(=O)[n-]c1=O	ZINC000585132805	448704926	/nfs/dbraw/zinc/70/49/26/448704926.db2.gz	WSOYFWKXWTYYMU-UHFFFAOYSA-N	-2	0	346.416	1.254	50	30		EDEARL
C=CCN1C(=O)[C@@H](CC(=O)[O-])S/C1=N/c1ccc(C(=O)[O-])cc1	ZINC000061878142	277856352	/nfs/dbraw/zinc/85/63/52/277856352.db2.gz	HKHDAAILNKOLII-GTVMRRANSA-N	-2	0	334.353	1.977	50	30		EDEARL
O=C([O-])COc1ccc2c(c1)C(=NO)c1cc(OCC(=O)[O-])ccc1-2	ZINC000000243912	209501200	/nfs/dbraw/zinc/50/12/00/209501200.db2.gz	VOKATEXROYSXDW-UHFFFAOYSA-N	-2	0	343.291	1.820	50	30	in-vivo	EDEARL
C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(OC)c1O	ZINC000013571189	441160775	/nfs/dbraw/zinc/16/07/75/441160775.db2.gz	NKFDRYHNKCJHRL-AATRIKPKSA-N	-2	0	345.311	1.997	50	30		EDEARL
C#CCOc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc1OC	ZINC000009010330	211032093	/nfs/dbraw/zinc/03/20/93/211032093.db2.gz	WZFYHGMWWXSHLE-FNORWQNLSA-N	-2	0	343.295	1.575	50	30		EDEARL
C[C@@H](C[N-]C(=O)C(F)(F)C(F)F)[N-]C(=O)C(F)(F)C(F)F	ZINC000002765409	440875720	/nfs/dbraw/zinc/87/57/20/440875720.db2.gz	QOUAOCLHYVKLNK-VKHMYHEASA-N	-2	0	330.175	1.408	50	30		EDEARL
O=C([O-])CSC1=C(SCC(=O)[O-])C(=O)c2ccccc2C1=O	ZINC000014628736	441186824	/nfs/dbraw/zinc/18/68/24/441186824.db2.gz	DLPXDGDDLLFSPQ-UHFFFAOYSA-N	-2	0	338.362	1.913	50	30		EDEARL
C=CCN1C(=O)[N-]C(=O)C(=C(C)Nc2cccc(C(=O)[O-])c2)C1=O	ZINC000001269038	258017193	/nfs/dbraw/zinc/01/71/93/258017193.db2.gz	GNXWZPAFDYPXMQ-XFXZXTDPSA-N	-2	0	329.312	1.335	50	30		EDEARL
CCOc1ccc(C#N)cc1[N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1	ZINC000065542904	441456568	/nfs/dbraw/zinc/45/65/68/441456568.db2.gz	SVWPZJRQDWUXTN-UHFFFAOYSA-N	-2	0	335.341	1.784	50	30		EDEARL
C=CCN1C(=O)[N-]C(=O)C(=C(C)Nc2ccc(C(=O)[O-])cc2)C1=O	ZINC000016136447	441216305	/nfs/dbraw/zinc/21/63/05/441216305.db2.gz	OXUZNDWLNPVEFF-FMIVXFBMSA-N	-2	0	329.312	1.335	50	30		EDEARL
Cc1ccc(S(=O)([O-])=NC(=O)N[C@H](CC(C)C)C(=O)[O-])cc1	ZINC000071767337	441153664	/nfs/dbraw/zinc/15/36/64/441153664.db2.gz	PRQSZOZCDQPXGO-GFCCVEGCSA-N	-2	0	328.390	1.687	50	30		EDEARL
COc1cc(C=Nn2c(=O)c(C)n[n-]c2=S)cc([N+](=O)[O-])c1[O-]	ZINC000036073990	441604596	/nfs/dbraw/zinc/60/45/96/441604596.db2.gz	JPSJCQBCSUGGGV-WLRTZDKTSA-N	-2	0	337.317	1.114	50	30		EDEARL
COc1cc([N+](=O)[O-])cc(C=Nn2c(=O)c(C)n[n-]c2=S)c1[O-]	ZINC000034738826	522973970	/nfs/dbraw/zinc/97/39/70/522973970.db2.gz	GRMSUBUJRBMRLW-WLRTZDKTSA-N	-2	0	337.317	1.114	50	30		EDEARL
Cc1ccc(-c2nc(C#N)c(S(=O)(=O)[N-]CCCC(=O)[O-])o2)cc1	ZINC000252483640	443028974	/nfs/dbraw/zinc/02/89/74/443028974.db2.gz	FGHSIGUPEQPWFX-UHFFFAOYSA-N	-2	0	349.368	1.665	50	30		EDEARL
C=CCN1C(=O)[N-]C(=O)C(=Cc2ccccc2OCC(=O)[O-])C1=O	ZINC000013774426	441167079	/nfs/dbraw/zinc/16/70/79/441167079.db2.gz	JOTRZFUMEOAOMU-FLIBITNWSA-N	-2	0	330.296	1.638	50	30		EDEARL
O=C([O-])C(=O)C(=C([O-])c1ccccn1)[C@@H]1CC(c2ccccn2)=NN1	ZINC000390834833	447501728	/nfs/dbraw/zinc/50/17/28/447501728.db2.gz	GBVDNEDFMLSACG-YXNALHSASA-N	-2	0	338.323	1.322	50	30		EDEARL
C[C@H](C[N-]C(=O)C(F)(F)C(F)F)[N-]C(=O)C(F)(F)C(F)F	ZINC000002765410	440875676	/nfs/dbraw/zinc/87/56/76/440875676.db2.gz	QOUAOCLHYVKLNK-GSVOUGTGSA-N	-2	0	330.175	1.408	50	30		EDEARL
O=C([O-])c1cc(NN=C2C(=O)[N-]C(=S)NC2=O)ccc1Cl	ZINC000002427346	304225472	/nfs/dbraw/zinc/22/54/72/304225472.db2.gz	LGRAQKWOJKOXMU-UHFFFAOYSA-N	-2	0	326.721	1.177	50	30		EDEARL
COc1cc([N+](=O)[O-])cc(C=N[C@H](Cc2c[nH]cn2)C(=O)[O-])c1[O-]	ZINC000003091277	440888609	/nfs/dbraw/zinc/88/86/09/440888609.db2.gz	DERWCJQRNXLFLA-KDCOTVSISA-N	-2	0	334.288	1.147	50	30		EDEARL