smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccc([O-])c(C(=O)C=C([O-])c2ccccc2OC(C)C)c1	ZINC000100474611	563550866	/nfs/dbraw/zinc/55/08/66/563550866.db2.gz	ZZIMWUHCLFWAHE-UHFFFAOYSA-N	-2	3	312.365	3.944	50	0	biogenic	DHAAHL
Cc1cc(Nc2ccc(C(=O)[O-])cc2)c2cc(C(=O)[O-])ccc2n1	ZINC000004226497	181086155	/nfs/dbraw/zinc/08/61/55/181086155.db2.gz	CKESPKRLANVTKC-UHFFFAOYSA-N	-2	3	322.320	3.683	50	0		DHAAHL
O=S(=O)([O-])c1cc([O-])c2cc(Nc3ccccc3)ccc2c1	ZINC000001648162	563289424	/nfs/dbraw/zinc/28/94/24/563289424.db2.gz	QEAYLNJEDDOYNQ-UHFFFAOYSA-N	-2	3	315.350	3.536	50	0		DHAAHL
O=C([O-])C[C@H](c1ccccc1)c1cc(Br)ccc1[O-]	ZINC000000312399	563239741	/nfs/dbraw/zinc/23/97/41/563239741.db2.gz	FBEXBGDUKSAFSF-GFCCVEGCSA-N	-2	3	321.170	3.761	50	0		DHAAHL
O=C([O-])c1ccc([N-]c2nnc(-c3c[nH]c4ccccc43)o2)cc1	ZINC000003296746	181001437	/nfs/dbraw/zinc/00/14/37/181001437.db2.gz	CZUUOBCVHLDUOF-UHFFFAOYSA-N	-2	3	320.308	3.660	50	0		DHAAHL
Cc1cccc2c1Oc1nc(-c3ccccc3[O-])[n-]c(=O)c1C2	ZINC000006748494	181382650	/nfs/dbraw/zinc/38/26/50/181382650.db2.gz	XZRGVXXQBVXSHD-UHFFFAOYSA-N	-2	3	306.321	3.560	50	0		DHAAHL
O=S(=O)([O-])c1cc([O-])c2ccc(Nc3ccccc3)cc2c1	ZINC000001577005	563285712	/nfs/dbraw/zinc/28/57/12/563285712.db2.gz	YGNDWDUEMICDLW-UHFFFAOYSA-N	-2	3	315.350	3.536	50	0		DHAAHL
CCCc1cc(=O)[n-]c(C(=Cc2cc(C(=O)[O-])cs2)CC)n1	ZINC000435338945	338237499	/nfs/dbraw/zinc/23/74/99/338237499.db2.gz	LWEVUPBZFGMPNU-UXBLZVDNSA-N	-2	3	318.398	3.845	50	0		DHAAHL
Cc1ccc(CN[C@H](c2ccc(C)cc2C)P(=O)([O-])[O-])cc1	ZINC000012997472	563376407	/nfs/dbraw/zinc/37/64/07/563376407.db2.gz	JSHUXALHHSMGIJ-KRWDZBQOSA-N	-2	3	319.341	3.578	50	0		DHAAHL
CCOc1cc(C=C2SC(=S)[N-]C2=O)cc(Cl)c1[O-]	ZINC000001001299	257219540	/nfs/dbraw/zinc/21/95/40/257219540.db2.gz	HKVQFQDFGYGDCE-WEVVVXLNSA-N	-2	3	315.803	3.773	50	0		DHAAHL
CC(=NNc1cccc(C(=O)[O-])c1)c1cc(Cl)ccc1[O-]	ZINC000252475399	563915586	/nfs/dbraw/zinc/91/55/86/563915586.db2.gz	ZTCQPBFINNKHDB-UHFFFAOYSA-N	-2	3	304.733	3.580	50	0		DHAAHL
Cc1cc(Nc2cccc(C(=O)[O-])c2)c2cc(C(=O)[O-])ccc2n1	ZINC000004226496	181086236	/nfs/dbraw/zinc/08/62/36/181086236.db2.gz	FYHDAURALABWTH-UHFFFAOYSA-N	-2	3	322.320	3.683	50	0		DHAAHL
CCc1cc2c(cc1[O-])occ(-c1nc3ccccc3[n-]1)c2=O	ZINC000005686752	181272262	/nfs/dbraw/zinc/27/22/62/181272262.db2.gz	IRXKCJVEHBGBHZ-UHFFFAOYSA-N	-2	3	306.321	3.604	50	0	biogenic	DHAAHL
Cc1nn(-c2ccccc2C(=O)[O-])c(C)c1Oc1ccccc1[O-]	ZINC000005050463	181197119	/nfs/dbraw/zinc/19/71/19/181197119.db2.gz	FLKLOKAIEUWQIE-UHFFFAOYSA-N	-2	3	324.336	3.685	50	0		DHAAHL
CC[C@@H](C)c1c([O-])nc(SCc2ccc(Cl)cc2)[n-]c1=O	ZINC000005072924	181201431	/nfs/dbraw/zinc/20/14/31/181201431.db2.gz	OZHNJRDJRUFEES-SECBINFHSA-N	-2	3	324.833	3.935	50	0		DHAAHL
Cc1nn(-c2ccc(C(=O)[O-])cc2)c(C)c1Oc1ccccc1[O-]	ZINC000003177570	1020116558	/nfs/dbraw/zinc/11/65/58/1020116558.db2.gz	LIRIDDGCXRDXDO-UHFFFAOYSA-N	-2	3	324.336	3.685	50	0		DHAAHL
CCCc1cc(=O)[n-]c(C(=Cc2cc(C(=O)[O-])cs2)CC)n1	ZINC000435338944	338237456	/nfs/dbraw/zinc/23/74/56/338237456.db2.gz	LWEVUPBZFGMPNU-POHAHGRESA-N	-2	3	318.398	3.845	50	0		DHAAHL
[O-]c1cc2cc([O-])c(Br)cc2cc1Br	ZINC000000163907	563226422	/nfs/dbraw/zinc/22/64/22/563226422.db2.gz	UAECXNARJOIHAO-UHFFFAOYSA-N	-2	3	317.964	3.776	50	0		DHAAHL
[O-]c1ccc2c(Br)c([O-])ccc2c1Br	ZINC000034406312	563448358	/nfs/dbraw/zinc/44/83/58/563448358.db2.gz	COJNHIANORGBGY-UHFFFAOYSA-N	-2	3	317.964	3.776	50	0		DHAAHL
CC[C@H](C)c1c([O-])nc(SCc2ccc(Cl)cc2)[n-]c1=O	ZINC000005072925	181201189	/nfs/dbraw/zinc/20/11/89/181201189.db2.gz	OZHNJRDJRUFEES-VIFPVBQESA-N	-2	3	324.833	3.935	50	0		DHAAHL
O=c1c2ccc([O-])cc2oc(C(F)(F)F)c1-c1ccc([O-])cc1	ZINC000005731165	181277828	/nfs/dbraw/zinc/27/78/28/181277828.db2.gz	FDOCSPJSORMSTH-UHFFFAOYSA-N	-2	3	322.238	3.890	50	0		DHAAHL
Cc1nn(-c2cccc(C(=O)[O-])c2)c(C)c1Oc1ccccc1[O-]	ZINC000002638063	563939949	/nfs/dbraw/zinc/93/99/49/563939949.db2.gz	JSIHRNBDNKACEZ-UHFFFAOYSA-N	-2	3	324.336	3.685	50	0		DHAAHL
COc1ccc([O-])c(C(=O)C=C([O-])c2ccccc2Cl)c1	ZINC000100566010	563631756	/nfs/dbraw/zinc/63/17/56/563631756.db2.gz	CWNMOKOGJVVKHE-UHFFFAOYSA-N	-2	3	304.729	3.510	50	0		DHAAHL
[O-]c1c(Br)ccc2c([O-])c(Br)ccc12	ZINC000000393687	563249979	/nfs/dbraw/zinc/24/99/79/563249979.db2.gz	GHJUWGHWJYULLK-UHFFFAOYSA-N	-2	3	317.964	3.776	50	0		DHAAHL
O=C([O-])c1cccc(-c2nc(-c3ccc(O)cc3[O-])cs2)c1	ZINC000058474348	184119987	/nfs/dbraw/zinc/11/99/87/184119987.db2.gz	HBECESLENCUPJQ-UHFFFAOYSA-N	-2	3	313.334	3.587	50	0		DHAAHL
CC(=O)SCCCCCCCCCCCP(=O)([O-])[O-]	ZINC000086029375	563521925	/nfs/dbraw/zinc/52/19/25/563521925.db2.gz	MXVVRUWOKVFAKY-UHFFFAOYSA-N	-2	3	310.396	3.955	50	0		DHAAHL
CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1ccc(C)cc1[O-]	ZINC000252475325	563915672	/nfs/dbraw/zinc/91/56/72/563915672.db2.gz	YKDXYBYGARQKKU-UHFFFAOYSA-N	-2	3	318.760	3.888	50	0		DHAAHL
COc1ccc([O-])c(C(=O)C=C([O-])c2ccc(Cl)cc2)c1	ZINC000108264098	563924237	/nfs/dbraw/zinc/92/42/37/563924237.db2.gz	FHKPUBLFVIVVSM-UHFFFAOYSA-N	-2	3	304.729	3.510	50	0		DHAAHL
O=c1c(Oc2ccc(Cl)cc2)coc2cc([O-])cc([O-])c12	ZINC000005997057	181304051	/nfs/dbraw/zinc/30/40/51/181304051.db2.gz	XWCXCTNOYINZHG-UHFFFAOYSA-N	-2	3	304.685	3.650	50	0	biogenic	DHAAHL
O=C(C=C([O-])c1ccc(Br)cc1)c1ccccc1[O-]	ZINC000100892059	193805649	/nfs/dbraw/zinc/80/56/49/193805649.db2.gz	QFSHCLURRGHULI-UHFFFAOYSA-N	-2	3	319.154	3.610	50	0		DHAAHL
Cc1ccc(CN[C@@H](c2ccc(C)cc2C)P(=O)([O-])[O-])cc1	ZINC000012997470	563376624	/nfs/dbraw/zinc/37/66/24/563376624.db2.gz	JSHUXALHHSMGIJ-QGZVFWFLSA-N	-2	3	319.341	3.578	50	0		DHAAHL
CCCn1c2ccccc2c([O-])c(-c2nc3ccccc3[n-]2)c1=O	ZINC000100498578	563551473	/nfs/dbraw/zinc/55/14/73/563551473.db2.gz	MDHJBIVJWTTXGC-UHFFFAOYSA-N	-2	3	319.364	3.660	50	0		DHAAHL
O=C([O-])c1ccc(-c2oc3ccc(Cl)cc3c(=O)c2[O-])cc1	ZINC000031773436	563797678	/nfs/dbraw/zinc/79/76/78/563797678.db2.gz	TXIYAUUTZRSRQW-UHFFFAOYSA-N	-2	3	316.696	3.517	50	0		DHAAHL
[O-]c1cc(O)ccc1-c1n[n-]c(=S)n1-c1ccc(Cl)cc1	ZINC000006659504	181366324	/nfs/dbraw/zinc/36/63/24/181366324.db2.gz	IXPQFNYRMBPQBL-UHFFFAOYSA-N	-2	3	319.773	3.661	50	0		DHAAHL
Cc1cc([O-])c(/C=N/c2ccc(O)c(C(=O)[O-])c2)c(C)c1Cl	ZINC000000224097	563637031	/nfs/dbraw/zinc/63/70/31/563637031.db2.gz	CGZMQFSITOPGSI-CNHKJKLMSA-N	-2	3	319.744	3.817	50	0		DHAAHL
Cc1oc2cc([O-])cc([O-])c2c(=O)c1-c1ccc(Cl)cc1	ZINC000094993451	563930962	/nfs/dbraw/zinc/93/09/62/563930962.db2.gz	VFAGQYKCERFUEW-UHFFFAOYSA-N	-2	3	302.713	3.833	50	0		DHAAHL
Cc1ccc2c(c1)Cc1c(=O)[n-]c(-c3ccccc3[O-])nc1O2	ZINC000004320251	181097488	/nfs/dbraw/zinc/09/74/88/181097488.db2.gz	ZNYTWIBHNNLHGG-UHFFFAOYSA-N	-2	3	306.321	3.560	50	0		DHAAHL
[O-]c1cc2nc(-c3ccc([O-])c(F)c3)oc2c(Br)c1	ZINC000013583640	181865880	/nfs/dbraw/zinc/86/58/80/181865880.db2.gz	GGHZQYDERZQJFP-UHFFFAOYSA-N	-2	3	324.105	3.808	50	0		DHAAHL
CC(=NNc1ccc(Cl)c(C(=O)[O-])c1)c1ccccc1[O-]	ZINC000252474294	563915599	/nfs/dbraw/zinc/91/55/99/563915599.db2.gz	AKRLAZJNDOXULH-UHFFFAOYSA-N	-2	3	304.733	3.580	50	0		DHAAHL
Cc1cc([O-])c(Cl)cc1C([O-])(C(F)(F)F)C(F)(F)F	ZINC000002479690	563938078	/nfs/dbraw/zinc/93/80/78/563938078.db2.gz	NDIRDIIUUFIYJE-UHFFFAOYSA-N	-2	3	308.605	3.666	50	0		DHAAHL
O=C([O-])C[C@@H](c1ccccc1)c1cc(Br)ccc1[O-]	ZINC000000312400	563239545	/nfs/dbraw/zinc/23/95/45/563239545.db2.gz	FBEXBGDUKSAFSF-LBPRGKRZSA-N	-2	3	321.170	3.761	50	0		DHAAHL
Cc1ccc(C(=O)C=C([O-])c2ccccc2OC(C)C)c([O-])c1	ZINC000105991633	194177608	/nfs/dbraw/zinc/17/76/08/194177608.db2.gz	PVZPEWQLGGOSDJ-UHFFFAOYSA-N	-2	3	312.365	3.944	50	0		DHAAHL
CCCCCCc1c([O-])nc(SCc2ccccc2)[n-]c1=O	ZINC000013552951	563383216	/nfs/dbraw/zinc/38/32/16/563383216.db2.gz	XKMHGSJQFQDQDH-UHFFFAOYSA-N	-2	3	318.442	3.891	50	0		DHAAHL