smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)c1cccc2c1[N-]C(=C1[N-]c3ccccc3C1=O)C2=O	ZINC000103637731	432011690	/nfs/dbraw/zinc/01/16/90/432011690.db2.gz	WEEUEDBDJBMPDS-NXVVXOECSA-N	-2	3	304.305	3.017	50	30		DGEAHL
COc1cc(/C=C2/Oc3cc([O-])ccc3C2=O)cc(Cl)c1[O-]	ZINC000096920992	185391725	/nfs/dbraw/zinc/39/17/25/185391725.db2.gz	GBMMNHQMBRNMPL-MKMNVTDBSA-N	-2	3	318.712	3.376	50	30		DGEAHL
CCCCCCCc1c([O-])n(-c2ccccc2)c(=S)[n-]c1=O	ZINC000002689948	431262651	/nfs/dbraw/zinc/26/26/51/431262651.db2.gz	ZSXZZWYHIBKTNV-CQSZACIVSA-N	-2	3	318.442	3.411	50	30		DGEAHL
[O-]c1cc(O)ccc1C=Nn1c(=S)[n-]nc1C1CCCCC1	ZINC000001307729	431220134	/nfs/dbraw/zinc/22/01/34/431220134.db2.gz	FZOSBVTXMFUPRU-CXUHLZMHSA-N	-2	3	318.402	3.282	50	30		DGEAHL
CCCCCCCc1c([O-])n(-c2ccccc2)c(=S)[n-]c1=O	ZINC000002689947	431263479	/nfs/dbraw/zinc/26/34/79/431263479.db2.gz	ZSXZZWYHIBKTNV-AWEZNQCLSA-N	-2	3	318.442	3.411	50	30		DGEAHL
CCOc1cc([N+](=O)[O-])cc(/C=N/c2ccc(C)cc2[O-])c1[O-]	ZINC000000243482	431154980	/nfs/dbraw/zinc/15/49/80/431154980.db2.gz	QBBXXPGCMUMWIO-RQZCQDPDSA-N	-2	3	316.313	3.464	50	30		DGEAHL
CCc1ccc([O-])c(/N=C/c2cc([N+](=O)[O-])cc(OC)c2[O-])c1	ZINC000102417407	431994029	/nfs/dbraw/zinc/99/40/29/431994029.db2.gz	YZOKBMCMBZGNHX-RQZCQDPDSA-N	-2	3	316.313	3.328	50	30		DGEAHL
COc1cc([O-])c(C(=O)/C=C/c2ccccc2[O-])c(OC)c1	ZINC000004252555	181088382	/nfs/dbraw/zinc/08/83/82/181088382.db2.gz	ONIYXBSQSPCBOF-BQYQJAHWSA-N	-2	3	300.310	3.011	50	30		DGEAHL
CC(=O)c1cccc2c1[N-]C(=C1[N-]c3ccccc3C1=O)C2=O	ZINC000100490298	275506581	/nfs/dbraw/zinc/50/65/81/275506581.db2.gz	WEEUEDBDJBMPDS-FOCLMDBBSA-N	-2	3	304.305	3.017	50	30		DGEAHL
COc1cc(Cl)cc(C=NNc2ccc(C(=O)[O-])cc2)c1[O-]	ZINC000252629122	432384037	/nfs/dbraw/zinc/38/40/37/432384037.db2.gz	TYXSVEVXYYFHTJ-UHFFFAOYSA-N	-2	3	320.732	3.198	50	30		DGEAHL
O=C(/C=C/c1ccccc1[O-])c1c(=O)oc2ccccc2c1[O-]	ZINC000006473542	181343218	/nfs/dbraw/zinc/34/32/18/181343218.db2.gz	NJUFNUZOPHVCPG-MDZDMXLPSA-N	-2	3	308.289	3.100	50	30	biogenic	DGEAHL
O=C1c2ccc([O-])cc2O/C1=C/c1cc(O)c([O-])c(Cl)c1	ZINC000098054130	193778604	/nfs/dbraw/zinc/77/86/04/193778604.db2.gz	YBWHSNIJGWVIJN-WLRTZDKTSA-N	-2	3	304.685	3.073	50	30		DGEAHL
COc1cc(/C=C2\Oc3cc([O-])ccc3C2=O)cc(Cl)c1[O-]	ZINC000016976108	182066918	/nfs/dbraw/zinc/06/69/18/182066918.db2.gz	GBMMNHQMBRNMPL-NSIKDUERSA-N	-2	3	318.712	3.376	50	30		DGEAHL
CC(=O)[N-]C([N-]c1cccc(F)c1)(C(F)(F)F)C(F)(F)F	ZINC000003138051	431283537	/nfs/dbraw/zinc/28/35/37/431283537.db2.gz	AXMSKIVMFOMWPN-UHFFFAOYSA-N	-2	3	318.192	3.195	50	30		DGEAHL
[O-]c1ccccc1C=Nn1c(=S)[n-]nc1-c1ccccc1F	ZINC000001272310	431217624	/nfs/dbraw/zinc/21/76/24/431217624.db2.gz	HPTVVZIBCMAXQP-RQZCQDPDSA-N	-2	3	314.345	3.335	50	30		DGEAHL
[O-]/N=C/c1ccccc1OCCCOc1ccccc1/C=N/[O-]	ZINC000009028141	431422080	/nfs/dbraw/zinc/42/20/80/431422080.db2.gz	WVXWPUKXKGVISQ-KLCVKJMQSA-N	-2	3	314.341	3.151	50	30		DGEAHL
COc1ccc(/C=C/C(=O)c2ccc([O-])cc2[O-])cc1OC	ZINC000004252557	181088499	/nfs/dbraw/zinc/08/84/99/181088499.db2.gz	ZMMIEHPFMMRMMN-XVNBXDOJSA-N	-2	3	300.310	3.011	50	30	biogenic,in-vitro	DGEAHL
CC(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccccc1[O-]	ZINC000252640617	432384339	/nfs/dbraw/zinc/38/43/39/432384339.db2.gz	YVTUDTFVQKVHBP-UHFFFAOYSA-N	-2	3	318.340	3.048	50	30		DGEAHL
O=[N+]([O-])c1cc(C=NN=c2ccc3ccccc3[nH]2)c([O-])cc1[O-]	ZINC000004705095	431300949	/nfs/dbraw/zinc/30/09/49/431300949.db2.gz	ZOPHSZRDIHXRDI-RQZCQDPDSA-N	-2	3	324.296	3.000	50	30		DGEAHL
COc1cc(Cl)cc(C=NNc2ccc(C(=O)[O-])cc2)c1[O-]	ZINC000004647095	181131392	/nfs/dbraw/zinc/13/13/92/181131392.db2.gz	TYXSVEVXYYFHTJ-CAOOACKPSA-N	-2	3	320.732	3.198	50	30		DGEAHL
COc1cc([N+](=O)[O-])cc(/C=N/c2c(C)cccc2[O-])c1[O-]	ZINC000008556592	431403007	/nfs/dbraw/zinc/40/30/07/431403007.db2.gz	JXJIQNRTDUJVDK-LZYBPNLTSA-N	-2	3	302.286	3.074	50	30		DGEAHL
O=C([O-])CCOc1cccc(/C=C/C(=O)c2cccc([O-])c2)c1	ZINC000058356784	527592763	/nfs/dbraw/zinc/59/27/63/527592763.db2.gz	BEQGJWHLOSWMAR-BQYQJAHWSA-N	-2	3	312.321	3.142	50	30		DGEAHL
COc1cccc(/C=C/C(=O)c2ccc([O-])cc2[O-])c1OC	ZINC000004252556	181088611	/nfs/dbraw/zinc/08/86/11/181088611.db2.gz	JUCNRAJYHMZLOT-RMKNXTFCSA-N	-2	3	300.310	3.011	50	30		DGEAHL
CCOc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2[O-])c1[O-]	ZINC000095482079	185373853	/nfs/dbraw/zinc/37/38/53/185373853.db2.gz	REFLYNKRCYJWOB-CXUHLZMHSA-N	-2	3	302.286	3.155	50	30		DGEAHL
O=C1c2ccc([O-])cc2O/C1=C\c1cc(O)c([O-])c(Cl)c1	ZINC000089807647	662248515	/nfs/dbraw/zinc/24/85/15/662248515.db2.gz	YBWHSNIJGWVIJN-ACAGNQJTSA-N	-2	3	304.685	3.073	50	30		DGEAHL
[O-]C1=CC(c2ccccc2)C=C([O-])C1c1nc2ccccc2[nH]1	ZINC000009575385	431439832	/nfs/dbraw/zinc/43/98/32/431439832.db2.gz	BXNZUCOTALMNQO-UHFFFAOYSA-N	-2	3	304.349	3.451	50	30		DGEAHL
CC(=NNc1nnc2c3ccccc3nc-2[n-]1)c1ccccc1[O-]	ZINC000018190329	331577967	/nfs/dbraw/zinc/57/79/67/331577967.db2.gz	YVTUDTFVQKVHBP-KEBDBYFISA-N	-2	3	318.340	3.048	50	30		DGEAHL
CC(=O)[N-]C([N-]c1ccccc1F)(C(F)(F)F)C(F)(F)F	ZINC000002187959	431247239	/nfs/dbraw/zinc/24/72/39/431247239.db2.gz	KHKFLJAWPZUDJZ-UHFFFAOYSA-N	-2	3	318.192	3.195	50	30		DGEAHL