smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]C1=CC(c2ccco2)C=C([O-])C1c1nc2ccccc2[nH]1	ZINC000009287748	170370566	/nfs/dbraw/zinc/37/05/66/170370566.db2.gz	QDMDJBKKSLZJLA-UHFFFAOYSA-N	-2	3	294.310	3.044	50	30		CGEAHL
O=C([O-])c1ccc(/N=C/c2cc(Cl)ccc2[O-])cc1	ZINC000000571055	368389356	/nfs/dbraw/zinc/38/93/56/368389356.db2.gz	BYQLBBHRPPYIFB-LZYBPNLTSA-N	-2	3	275.691	3.494	50	30		CGEAHL
[O-]c1ccc2ccccc2c1C=Nc1ncccc1[O-]	ZINC000253618443	346394870	/nfs/dbraw/zinc/39/48/70/346394870.db2.gz	PSXBXJNLRFGQPO-UHFFFAOYSA-N	-2	3	264.284	3.397	50	30		CGEAHL
C=CCc1cccc(C=NNc2ccc(C(=O)[O-])cc2)c1[O-]	ZINC000009553573	170381140	/nfs/dbraw/zinc/38/11/40/170381140.db2.gz	KNLRNAOUURGQPO-WOJGMQOQSA-N	-2	3	296.326	3.265	50	30		CGEAHL
Cc1ccc(/N=C/c2cc([N+](=O)[O-])cc(C)c2[O-])c([O-])c1	ZINC000002062656	368445788	/nfs/dbraw/zinc/44/57/88/368445788.db2.gz	DZDXEOJCKWGAHF-LZYBPNLTSA-N	-2	3	286.287	3.373	50	30		CGEAHL
O=C([O-])C(=O)C=C([O-])c1ccc(Oc2ccccc2)cc1	ZINC000101510005	534479962	/nfs/dbraw/zinc/47/99/62/534479962.db2.gz	SFCTWMXOJGKNNX-GDNBJRDFSA-N	-2	3	284.267	3.188	50	30		CGEAHL
O=C([O-])CCN([O-])C(=O)CCCCCCCCC1CC1	ZINC000096284021	370208647	/nfs/dbraw/zinc/20/86/47/370208647.db2.gz	NEHSERYKENINRH-UHFFFAOYSA-N	-2	3	285.384	3.210	50	30	in-vitro	CGEAHL
CCc1n[n-]c(=S)n1N=Cc1c([O-])ccc2ccccc21	ZINC000005686828	170129078	/nfs/dbraw/zinc/12/90/78/170129078.db2.gz	DUEHNKZCVPVGRR-CXUHLZMHSA-N	-2	3	298.371	3.244	50	30		CGEAHL
Cc1ccc([O-])c(/N=C/c2cccc([N+](=O)[O-])c2[O-])c1	ZINC000000242216	368323327	/nfs/dbraw/zinc/32/33/27/368323327.db2.gz	JQLFEPYHTARBMV-OVCLIPMQSA-N	-2	3	272.260	3.065	50	30		CGEAHL
CCc1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000012413205	368613478	/nfs/dbraw/zinc/61/34/78/368613478.db2.gz	DYUDRWPTYABREU-CXUHLZMHSA-N	-2	3	286.287	3.319	50	30		CGEAHL
[O-]c1ccc2ccccc2c1/C=N/c1ncccc1[O-]	ZINC000095976419	185050911	/nfs/dbraw/zinc/05/09/11/185050911.db2.gz	PSXBXJNLRFGQPO-VCHYOVAHSA-N	-2	3	264.284	3.397	50	30		CGEAHL
N#CCOc1ccc(C(=O)C=C([O-])c2ccccc2)c([O-])c1	ZINC000141349887	346108410	/nfs/dbraw/zinc/10/84/10/346108410.db2.gz	DDUFBWPNLJKKIY-PTNGSMBKSA-N	-2	3	295.294	3.076	50	30		CGEAHL
CCOc1ccc(/C=N/c2ccc(C(=O)[O-])cc2)c([O-])c1	ZINC000000225309	368318517	/nfs/dbraw/zinc/31/85/17/368318517.db2.gz	KREGILQKHNSXRC-LICLKQGHSA-N	-2	3	285.299	3.240	50	30		CGEAHL
O=C1c2ccc([O-])cc2O/C1=C\c1ccc([O-])c(Cl)c1	ZINC000067006292	369709986	/nfs/dbraw/zinc/70/99/86/369709986.db2.gz	RBVARNPXGXGQSB-NSIKDUERSA-N	-2	3	288.686	3.367	50	30		CGEAHL
O=C([O-])/C=C/C(=O)c1ccc([O-])c(C2CCCCC2)c1	ZINC000071772896	345404873	/nfs/dbraw/zinc/40/48/73/345404873.db2.gz	IOGLXNWYMAHYAG-CMDGGOBGSA-N	-2	3	274.316	3.263	50	30		CGEAHL
O=C([O-])CC/C(=N\[O-])c1ccc(-c2ccccc2)cc1	ZINC000031262189	368912688	/nfs/dbraw/zinc/91/26/88/368912688.db2.gz	JWHYERJUDQCVGA-BMRADRMJSA-N	-2	3	269.300	3.397	50	30		CGEAHL
Cc1cc(C(=O)/C=C/c2cccc(C(=O)[O-])c2)ccc1[O-]	ZINC000113709200	638264920	/nfs/dbraw/zinc/26/49/20/638264920.db2.gz	AOOXIQSIZLEEQQ-FNORWQNLSA-N	-2	3	282.295	3.295	50	30		CGEAHL
COc1ccc(/C=C/C(=O)c2ccc([O-])cc2[O-])cc1	ZINC000003897053	368523235	/nfs/dbraw/zinc/52/32/35/368523235.db2.gz	ADRQFDIWPRFKSP-RUDMXATFSA-N	-2	3	270.284	3.003	50	30	in-vitro	CGEAHL
O=[N+]([O-])c1cccc(/C(=N\[O-])c2cc(Cl)ccc2[O-])c1	ZINC000170626175	372645197	/nfs/dbraw/zinc/64/51/97/372645197.db2.gz	YEJOPSNQORLBNN-FYWRMAATSA-N	-2	3	292.678	3.180	50	30		CGEAHL
[O-]c1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1	ZINC000001300528	368405846	/nfs/dbraw/zinc/40/58/46/368405846.db2.gz	UUJUTEUHFBPDJR-MHWRWJLKSA-N	-2	3	296.355	3.195	50	30		CGEAHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1[O-]	ZINC000100193799	370273998	/nfs/dbraw/zinc/27/39/98/370273998.db2.gz	SHLBEFQZTCGKJE-XWAFYUISSA-N	-2	3	293.326	3.133	50	30		CGEAHL
CCCCC1=C([O-])c2c(=O)[nH]c([O-])c3cccc(c32)C1=O	ZINC000253536294	377697740	/nfs/dbraw/zinc/69/77/40/377697740.db2.gz	RKWGWUNDDROULA-UHFFFAOYSA-N	-2	3	285.299	3.302	50	30		CGEAHL
Cc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c([O-])c1	ZINC000000282626	368332365	/nfs/dbraw/zinc/33/23/65/368332365.db2.gz	CTCGXYRUNWUOOL-OVCLIPMQSA-N	-2	3	272.260	3.065	50	30		CGEAHL
COc1cc([O-])cc([O-])c1C(=O)/C=C/c1ccccc1	ZINC000004716487	170004355	/nfs/dbraw/zinc/00/43/55/170004355.db2.gz	NYSZJNUIVUBQMM-BQYQJAHWSA-N	-2	3	270.284	3.003	50	30	biogenic,in-vivo	CGEAHL
Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(C(=O)[O-])cc1)O2	ZINC000299738194	329529323	/nfs/dbraw/zinc/52/93/23/329529323.db2.gz	IJUGMOHCNGLOSQ-ZSOIEALJSA-N	-2	3	296.278	3.015	50	30		CGEAHL
Cc1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])ccc2[O-])c1	ZINC000000356454	368347673	/nfs/dbraw/zinc/34/76/73/368347673.db2.gz	FTPXGZITRNZSMA-OVCLIPMQSA-N	-2	3	272.260	3.065	50	30		CGEAHL
[O-]c1oc(-c2ccco2)nc1C=Nc1ccccc1[O-]	ZINC000000438910	368366448	/nfs/dbraw/zinc/36/64/48/368366448.db2.gz	OREAKDKXXLYJOS-OVCLIPMQSA-N	-2	3	270.244	3.096	50	30		CGEAHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccccc1[O-]	ZINC000013395701	368653222	/nfs/dbraw/zinc/65/32/22/368653222.db2.gz	SHLBEFQZTCGKJE-BGARDKSCSA-N	-2	3	293.326	3.133	50	30		CGEAHL
Cc1cccc([O-])c1/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000000224238	368318668	/nfs/dbraw/zinc/31/86/68/368318668.db2.gz	LZIGTWYPQQPBJB-OVCLIPMQSA-N	-2	3	272.260	3.065	50	30		CGEAHL
Cc1ccc(N=Cc2cc([N+](=O)[O-])cc(C)c2[O-])c([O-])c1	ZINC000252601277	377641628	/nfs/dbraw/zinc/64/16/28/377641628.db2.gz	DZDXEOJCKWGAHF-UHFFFAOYSA-N	-2	3	286.287	3.373	50	30		CGEAHL
N#CCOc1ccc(C(=O)C=C([O-])c2ccccc2)c([O-])c1	ZINC000212526985	623712921	/nfs/dbraw/zinc/71/29/21/623712921.db2.gz	DDUFBWPNLJKKIY-RVDMUPIBSA-N	-2	3	295.294	3.076	50	30		CGEAHL
C=CCn1c(Cc2ccc([O-])c(Cl)c2)n[n-]c1=S	ZINC000000163555	368305875	/nfs/dbraw/zinc/30/58/75/368305875.db2.gz	XPWWNIKDRUZCIR-UHFFFAOYSA-N	-2	3	281.768	3.076	50	30		CGEAHL
CCCCCCCCc1c([O-])nc(SCC)[n-]c1=O	ZINC000059103747	369578148	/nfs/dbraw/zinc/57/81/48/369578148.db2.gz	GEDAPHCDRLVCRB-UHFFFAOYSA-N	-2	3	284.425	3.491	50	30		CGEAHL
COc1ccccc1/C=C/C(=O)c1ccc([O-])cc1[O-]	ZINC000004252570	368539285	/nfs/dbraw/zinc/53/92/85/368539285.db2.gz	ODLVGCCGMXGMGZ-RMKNXTFCSA-N	-2	3	270.284	3.003	50	30	biogenic,in-vitro	CGEAHL
Cc1cc([N+](=O)[O-])cc(/N=C/c2ccccc2[O-])c1[O-]	ZINC000102417422	370304005	/nfs/dbraw/zinc/30/40/05/370304005.db2.gz	AYRHTLXSXUEZJJ-OVCLIPMQSA-N	-2	3	272.260	3.065	50	30		CGEAHL