smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCOC[C@H](NC(=O)CCc1nn[n-]n1)C(=O)[O-]	ZINC001588853625	984384918	/nfs/dbraw/zinc/38/49/18/984384918.db2.gz	CTIBIUVHQKJZNC-ZETCQYMHSA-N	-2	1	269.261	-1.096	20	30		CAEDML
COC(=O)[C@H](CCC(=O)[O-])[N-]S(=O)(=O)CC#N	ZINC001192993767	781962208	/nfs/dbraw/zinc/96/22/08/781962208.db2.gz	JMXBRKVLGPPRBF-LURJTMIESA-N	-2	1	264.259	-1.164	20	30		CAEDML
C[C@](C#N)(CC(=O)[O-])C(=O)NN1CC(=O)[N-]C1=O	ZINC000819847308	582132584	/nfs/dbraw/zinc/13/25/84/582132584.db2.gz	LCTZFCHATXXCPH-SECBINFHSA-N	-2	1	254.202	-1.426	20	30		CAEDML
O=C([O-])N1CCC(CN=NC2=NC(=O)C(=O)[N-]2)CC1	ZINC000834288726	582210150	/nfs/dbraw/zinc/21/01/50/582210150.db2.gz	IBGXGGVARCIKIO-UHFFFAOYSA-N	-2	1	267.245	-1.036	20	30		CAEDML
COc1ccnc([N-]N=C2C(=O)[N-]C(=O)NC2=O)n1	ZINC001117735116	776193533	/nfs/dbraw/zinc/19/35/33/776193533.db2.gz	BZKRSRWQZNNOLS-UHFFFAOYSA-N	-2	1	264.201	-1.381	20	30		CAEDML
C#CC[C@@H](NC(=O)CCn1cc[n-]c(=O)c1=O)C(=O)[O-]	ZINC001588404999	983420011	/nfs/dbraw/zinc/42/00/11/983420011.db2.gz	JKELNNSYNXMYOH-MRVPVSSYSA-N	-2	1	279.252	-1.481	20	30		CAEDML
N#Cc1ccc(S(=O)(=O)[N-][C@H](CO)C(=O)[O-])o1	ZINC000287082946	372873367	/nfs/dbraw/zinc/87/33/67/372873367.db2.gz	CIAKSHUECMDXNV-ZCFIWIBFSA-N	-2	1	260.227	-1.125	20	30		CAEDML
C[C@@](C#N)(CC(=O)[O-])C(=O)NN1CC(=O)[N-]C1=O	ZINC000819847324	582132656	/nfs/dbraw/zinc/13/26/56/582132656.db2.gz	LCTZFCHATXXCPH-VIFPVBQESA-N	-2	1	254.202	-1.426	20	30		CAEDML
O=C([O-])N[C@@H]1CCCC1N=NC1=NC(=O)C(=O)[N-]1	ZINC000834170121	582209082	/nfs/dbraw/zinc/20/90/82/582209082.db2.gz	RXQBTUQXGDOFEV-SCSAIBSYSA-N	-2	1	253.218	-1.236	20	30		CAEDML
O=C([O-])N1CCC(N=NC2=NC(=O)C(=O)[N-]2)CC1	ZINC000834288324	582210105	/nfs/dbraw/zinc/21/01/05/582210105.db2.gz	FFLJBSSTWJNMFT-UHFFFAOYSA-N	-2	1	253.218	-1.282	20	30		CAEDML
N#C[C@@H](NC(=O)c1cc(S(=O)(=O)[O-])ccc1[O-])C(N)=O	ZINC001148928120	781540604	/nfs/dbraw/zinc/54/06/04/781540604.db2.gz	WDDHLBNNKVXNDV-SSDOTTSWSA-N	-2	1	299.264	-1.254	20	30		CAEDML
COc1cc(C)nc([N-]N=C2C(=O)[N-]C(=O)NC2=O)n1	ZINC001343847225	885926718	/nfs/dbraw/zinc/92/67/18/885926718.db2.gz	UMARDMZUJMTYEX-UHFFFAOYSA-N	-2	1	278.228	-1.072	20	30		CAEDML
N#Cc1ccc(S(=O)(=O)[N-]C[C@H](O)C(=O)[O-])o1	ZINC000287365355	372887723	/nfs/dbraw/zinc/88/77/23/372887723.db2.gz	YPQVTEXQHSKBIH-LURJTMIESA-N	-2	1	260.227	-1.125	20	30		CAEDML
N#Cc1ccc(S(=O)(=O)[N-]C[C@@H](O)C(=O)[O-])o1	ZINC000570344496	327584456	/nfs/dbraw/zinc/58/44/56/327584456.db2.gz	YPQVTEXQHSKBIH-ZCFIWIBFSA-N	-2	1	260.227	-1.125	20	30		CAEDML
O=C1[N-]C(=O)C(=N[N-]c2nc3ccccn3n2)C(=O)N1	ZINC001326191882	884772732	/nfs/dbraw/zinc/77/27/32/884772732.db2.gz	BLHDBABTKVJJIM-UHFFFAOYSA-N	-2	1	273.212	-1.137	20	30		CAEDML
COc1nccnc1[N-]N=C1C(=O)[N-]C(=O)NC1=O	ZINC001327776319	884925137	/nfs/dbraw/zinc/92/51/37/884925137.db2.gz	BSXZECPJHDFMKV-UHFFFAOYSA-N	-2	1	264.201	-1.381	20	30		CAEDML
C#CC[C@H](NC(=O)CCn1cc[n-]c(=O)c1=O)C(=O)[O-]	ZINC001588405001	983420023	/nfs/dbraw/zinc/42/00/23/983420023.db2.gz	JKELNNSYNXMYOH-QMMMGPOBSA-N	-2	1	279.252	-1.481	20	30		CAEDML
C=CCOC[C@@H](NC(=O)CCc1nn[n-]n1)C(=O)[O-]	ZINC001588853624	984384788	/nfs/dbraw/zinc/38/47/88/984384788.db2.gz	CTIBIUVHQKJZNC-SSDOTTSWSA-N	-2	1	269.261	-1.096	20	30		CAEDML
N#Cc1ccc(S(=O)(=O)[N-][C@@H](CO)C(=O)[O-])o1	ZINC000287082943	372873004	/nfs/dbraw/zinc/87/30/04/372873004.db2.gz	CIAKSHUECMDXNV-LURJTMIESA-N	-2	1	260.227	-1.125	20	30		CAEDML
N#Cc1ccc(S(=O)(=O)[N-]CC(=O)NCC(=O)[O-])o1	ZINC000554531668	334435823	/nfs/dbraw/zinc/43/58/23/334435823.db2.gz	XVGIJZYDWAUQRR-UHFFFAOYSA-N	-2	1	287.253	-1.370	20	30		CAEDML
O=C([O-])N[C@H]1CCCC1N=NC1=NC(=O)C(=O)[N-]1	ZINC000834170120	582209094	/nfs/dbraw/zinc/20/90/94/582209094.db2.gz	RXQBTUQXGDOFEV-BYPYZUCNSA-N	-2	1	253.218	-1.236	20	30		CAEDML
N#CCN(CC(=O)[O-])C(=O)CCn1cc[n-]c(=O)c1=O	ZINC000739077079	600407349	/nfs/dbraw/zinc/40/73/49/600407349.db2.gz	HFNWBYHAJIGYAE-UHFFFAOYSA-N	-2	1	280.240	-1.637	20	30		CAEDML
N#C[C@H](NC(=O)c1cc(S(=O)(=O)[O-])ccc1[O-])C(N)=O	ZINC001148928123	781540658	/nfs/dbraw/zinc/54/06/58/781540658.db2.gz	WDDHLBNNKVXNDV-ZETCQYMHSA-N	-2	1	299.264	-1.254	20	30		CAEDML