smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CC[C@@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C(=O)[S-]	ZINC000064219218	519106702	/nfs/dbraw/zinc/10/67/02/519106702.db2.gz	QAVBUGLCIVYDDW-XOBRGWDASA-N	-2	0	425.506	4.017	40	30		IIEBRL
C=CC[C@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C(=O)[S-]	ZINC000064219219	519119414	/nfs/dbraw/zinc/11/94/14/519119414.db2.gz	QAVBUGLCIVYDDW-VLIAUNLRSA-N	-2	0	425.506	4.017	40	30		IIEBRL
CN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000035656493	569262018	/nfs/dbraw/zinc/26/20/18/569262018.db2.gz	VNRRFCGDSFQTFV-HBVQVORYSA-N	-2	0	433.283	4.087	40	30		IIEBRL
COc1cc(/C=N/c2ccccc2[N-]S(=O)(=O)c2ccc(C)cc2)c([O-])c([N+](=O)[O-])c1	ZINC000016310600	556599691	/nfs/dbraw/zinc/59/96/91/556599691.db2.gz	GEJHSDAGFYGGMJ-LPYMAVHISA-N	-2	0	441.465	4.169	40	30		IIEBRL
COc1cc([N+](=O)[O-])cc(/C=N/c2cc(Br)c([O-])c(Br)c2)c1[O-]	ZINC000038182139	557224008	/nfs/dbraw/zinc/22/40/08/557224008.db2.gz	YIZNCUCFPSXVQW-UBKPWBPPSA-N	-2	0	446.051	4.290	40	30		IIEBRL
COC(=O)c1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)c(C)c1	ZINC000059303154	557822205	/nfs/dbraw/zinc/82/22/05/557822205.db2.gz	FLRJKLIIAUWLOD-BRJLIKDPSA-N	-2	0	434.448	4.336	40	30		IIEBRL
CCOC(=O)c1cccc(/N=C\c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)c1	ZINC000408846778	556869130	/nfs/dbraw/zinc/86/91/30/556869130.db2.gz	RWBXCKGNGZICOT-MXAYSNPKSA-N	-2	0	434.448	4.418	40	30		IIEBRL
[O-]/N=C/c1ccccc1OCc1nc2ccccc2nc1COc1ccccc1/C=N/[O-]	ZINC000016449068	556608939	/nfs/dbraw/zinc/60/89/39/556608939.db2.gz	CNCBBEYXVOCVMQ-BKHCZYBLSA-N	-2	0	428.448	4.404	40	30		IIEBRL
O=C([O-])CN1C2=C(C(=O)CCC2)C(c2cc(Cl)cc(Cl)c2[O-])C2=C1CCCC2=O	ZINC000409038299	556927924	/nfs/dbraw/zinc/92/79/24/556927924.db2.gz	FEGGYWMIUVEXSN-UHFFFAOYSA-N	-2	0	436.291	4.197	40	30		IIEBRL
Cc1[n-]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1N=Nc1ccc(C(=O)[O-])cc1	ZINC000100150630	557243776	/nfs/dbraw/zinc/24/37/76/557243776.db2.gz	OINGMELHZJYFNY-JJIBRWJFSA-N	-2	0	439.884	4.352	40	30		IIEBRL
CCOC(=O)c1ccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)cc1	ZINC000059679290	557828568	/nfs/dbraw/zinc/82/85/68/557828568.db2.gz	WBUPXGOTXMQNSQ-DHRITJCHSA-N	-2	0	434.448	4.418	40	30		IIEBRL
COC(=O)c1ccc(C)c(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)c1	ZINC000059249475	557819233	/nfs/dbraw/zinc/81/92/33/557819233.db2.gz	WOQSLCAMNIUZBS-BRJLIKDPSA-N	-2	0	434.448	4.336	40	30		IIEBRL
CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)SC2=N)s1	ZINC000138094236	569262615	/nfs/dbraw/zinc/26/26/15/569262615.db2.gz	OLCSOAQQIVJOCG-JAVZXRLNSA-N	-2	0	425.491	4.477	40	30		IIEBRL
COc1cc([N+](=O)[O-])cc(/C=N/c2c(Br)cc([O-])cc2Br)c1[O-]	ZINC000038162404	557223104	/nfs/dbraw/zinc/22/31/04/557223104.db2.gz	ODXFVHUEBSYQSA-UBKPWBPPSA-N	-2	0	446.051	4.290	40	30		IIEBRL
O=C([O-])c1cccc(/N=C/c2cc(Br)cc(I)c2[O-])c1	ZINC000090548757	568887561	/nfs/dbraw/zinc/88/75/61/568887561.db2.gz	AKXFVKSDSBMLSU-REZTVBANSA-N	-2	0	446.038	4.208	40	30		IIEBRL
O=C([O-])CN1C2=C(C(=O)CCC2)C(c2cc(Cl)c([O-])c(Cl)c2)C2=C1CCCC2=O	ZINC000409034802	556928217	/nfs/dbraw/zinc/92/82/17/556928217.db2.gz	OEKBDMPGKKGYKI-UHFFFAOYSA-N	-2	0	436.291	4.197	40	30		IIEBRL
CCN1C(=O)/C(=C\c2cc(Br)ccc2O)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000035656400	569262026	/nfs/dbraw/zinc/26/20/26/569262026.db2.gz	YZOHKJVVNNJHJG-JSDDMWTDSA-N	-2	0	447.310	4.477	40	30		IIEBRL
COc1ccc([N+](=O)[O-])cc1/N=C\c1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C	ZINC000408814988	556865583	/nfs/dbraw/zinc/86/55/83/556865583.db2.gz	SSEBNKFJOUYBNM-KSEXSDGBSA-N	-2	0	437.408	4.158	40	30		IIEBRL
O=C([O-])c1ccc(/N=C/c2cc(Br)cc(I)c2[O-])cc1	ZINC000409094217	556949880	/nfs/dbraw/zinc/94/98/80/556949880.db2.gz	CCOFIKDNYVAETO-REZTVBANSA-N	-2	0	446.038	4.208	40	30		IIEBRL
Cc1cc(C=NNc2ccc3ccccc3n2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059250310	557819408	/nfs/dbraw/zinc/81/94/08/557819408.db2.gz	KXCMVUQNZCOCGX-DHRITJCHSA-N	-2	0	428.448	4.485	40	30		IIEBRL
Cc1ccc(S(=O)(=O)[N-]c2ccccc2/N=C/c2cc(C)cc([N+](=O)[O-])c2[O-])cc1	ZINC000016310596	556599664	/nfs/dbraw/zinc/59/96/64/556599664.db2.gz	BDTSHEJDJZZRDU-LPYMAVHISA-N	-2	0	425.466	4.469	40	30		IIEBRL
O=C([O-])CC(C(=O)[O-])=C(C(C(F)(F)F)C(F)(F)F)C(C(F)(F)F)C(F)(F)F	ZINC000059171598	527567717	/nfs/dbraw/zinc/56/77/17/527567717.db2.gz	AMPODZGJMVNJEU-UHFFFAOYSA-N	-2	0	430.141	4.324	40	30		IIEBRL
CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4ccccc4C(=O)[O-])o3)SC2=N)s1	ZINC000107643670	569262277	/nfs/dbraw/zinc/26/22/77/569262277.db2.gz	OLCSOAQQIVJOCG-YJRZJZHCSA-N	-2	0	425.491	4.477	40	30		IIEBRL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=C3\SC(=Nc4ccccc4)NC3=O)o2)c1	ZINC000409007760	556916752	/nfs/dbraw/zinc/91/67/52/556916752.db2.gz	QRTQGKHHJLLWBZ-WQRHYEAKSA-N	-2	0	434.429	4.235	40	30		IIEBRL
C/C(=N\c1ccccc1S(=O)(=O)[O-])c1c([O-])c2ccccc2n(-c2ccccc2)c1=O	ZINC000004701079	556006625	/nfs/dbraw/zinc/00/66/25/556006625.db2.gz	RBHANKNTSQBSMZ-BUVRLJJBSA-N	-2	0	434.473	4.084	40	30		IIEBRL
COC(=O)c1cccc(/N=C/c2cc(C)n(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)c2C)c1C	ZINC000059250517	557819442	/nfs/dbraw/zinc/81/94/42/557819442.db2.gz	LBEMYFZBIZCIDC-BRJLIKDPSA-N	-2	0	434.448	4.336	40	30		IIEBRL
Cc1cc(CN=Nc2ccc(C(F)(F)F)cn2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000408941139	556896651	/nfs/dbraw/zinc/89/66/51/556896651.db2.gz	JVYPFCWSQFKICM-WMDMUMDLSA-N	-2	0	446.385	4.350	40	30		IIEBRL
Cc1cc(/C=N/c2ccc(N3CCOCC3)cc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059248662	557818955	/nfs/dbraw/zinc/81/89/55/557818955.db2.gz	HZKSLLAQNREGBF-CVKSISIWSA-N	-2	0	447.491	4.078	40	30		IIEBRL
CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)SC2=N)s1	ZINC000107752383	569262385	/nfs/dbraw/zinc/26/23/85/569262385.db2.gz	HCFIHWRPVWVWTK-YJRZJZHCSA-N	-2	0	425.491	4.477	40	30		IIEBRL
O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCC2CCCCC2)c([N+](=O)[O-])c1	ZINC000012539231	526397485	/nfs/dbraw/zinc/39/74/85/526397485.db2.gz	CHMQJQUQIPOKDZ-FYJGNVAPSA-N	-2	0	446.485	4.072	40	30		IIEBRL
Cc1nn(-c2ccc(C(=O)[O-])cc2)c2c1C(=NNc1ccc(C(=O)[O-])cc1)CC(C)(C)C2	ZINC000016739542	556634328	/nfs/dbraw/zinc/63/43/28/556634328.db2.gz	NMDKMQSHKHVGAO-LGUFXXKBSA-N	-2	0	432.480	4.366	40	30		IIEBRL