smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(-c4cc([C@@H]5CC(=O)c6c(O)cc([O-])cc6O5)ccc4O)c3o2)cc1	ZINC000085570799	553684139	/nfs/dbraw/zinc/68/41/39/553684139.db2.gz	LNCNPVIQJBSDBZ-SANMLTNESA-N	-3	3	554.507	5.370	10	0		KKAEHL
COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(-c4cc([C@@H]5CC(=O)c6c(O)cc(OC)cc6O5)ccc4OC)c3o2)cc1	ZINC000085570830	553684169	/nfs/dbraw/zinc/68/41/69/553684169.db2.gz	IHBQEDJQLPQAHW-NDEPHWFRSA-N	-2	3	582.561	5.976	10	0	biogenic	KKAEHL
O=C1C[C@H](c2ccc(O)c(-c3c([O-])cc(O)c4c3O[C@@H](c3ccc(O)cc3)CC4=O)c2)Oc2cc([O-])cc(O)c21	ZINC000005493459	571360428	/nfs/dbraw/zinc/36/04/28/571360428.db2.gz	ULTQJSQDLWNWTR-JWQCQUIFSA-N	-2	3	542.496	5.000	10	0		KKAEHL
O=C([O-])Cc1cc(Br)c(Oc2ccc([O-])c(Oc3ccc(O)cc3)c2)c(Br)c1	ZINC000014969306	561750587	/nfs/dbraw/zinc/75/05/87/561750587.db2.gz	DFUILVXTAGCSOH-UHFFFAOYSA-N	-2	3	510.134	5.835	10	0		KKAEHL
O=C(Nc1cc(Cl)ccc1[O-])c1ccc(Oc2ccc(C(=O)Nc3cc(Cl)ccc3[O-])cc2)cc1	ZINC000000822805	551544316	/nfs/dbraw/zinc/54/43/16/551544316.db2.gz	USWGFNQNRAPYKY-UHFFFAOYSA-N	-2	3	509.345	6.702	10	0		KKAEHL
O=c1cc(-c2ccc(O)cc2)oc2cc([O-])c(Oc3ccc([C@@H]4CC(=O)c5c(O)cc([O-])cc5O4)cc3)c([O-])c12	ZINC000085867362	553687692	/nfs/dbraw/zinc/68/76/92/553687692.db2.gz	DZUMWIOUSTYKKH-QHCPKHFHSA-N	-3	3	540.480	5.487	10	0		KKAEHL
COc1ccc(-c2cc(=O)c3c([O-])cc(OC)c(-c4cc(-c5cc([O-])c6c(=O)cc(OC)cc-6o5)ccc4OC)c3o2)cc1	ZINC000044031885	554300255	/nfs/dbraw/zinc/30/02/55/554300255.db2.gz	VXQYICLHHMETFH-UHFFFAOYSA-N	-2	3	594.572	6.346	10	0	biogenic,in-vitro	KKAEHL
COc1ccc(-c2cc([O-])c3c(=O)cc(OC)c(-c4cc(-c5cc(=O)c6c([O-])cc(OC)cc6o5)ccc4OC)c-3o2)cc1	ZINC000044031885	554300250	/nfs/dbraw/zinc/30/02/50/554300250.db2.gz	VXQYICLHHMETFH-UHFFFAOYSA-N	-2	3	594.572	6.346	10	0	biogenic,in-vitro	KKAEHL
COc1ccc(-c2cc(=O)c3c([O-])cc(OC)c(-c4cc(-c5cc(=O)c6c([O-])cc(OC)cc6o5)ccc4OC)c3o2)cc1	ZINC000044031885	554300260	/nfs/dbraw/zinc/30/02/60/554300260.db2.gz	VXQYICLHHMETFH-UHFFFAOYSA-N	-2	3	594.572	6.346	10	0	biogenic,in-vitro	KKAEHL
Cc1nc2c[nH]c(-c3ccc(OCCN(C(N)=S)c4c([O-])ccc5c4Oc4cc(O)ccc4[C@@H]5c4ccccc4C(=O)[O-])cc3)cn-2c1=O	ZINC000150348203	571461109	/nfs/dbraw/zinc/46/11/09/571461109.db2.gz	SPMIAAJHMKLWHZ-HKBQPEDESA-N	-2	3	675.723	5.498	10	0		KKAEHL
COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(-c4c([O-])cc(O)c5c4O[C@@H](c4ccc(OC)cc4)CC5=O)c3o2)cc1	ZINC000100058876	554197577	/nfs/dbraw/zinc/19/75/77/554197577.db2.gz	MNFIIEGQHGJRRD-AREMUKBSSA-N	-3	3	568.534	5.673	10	0		KKAEHL
Cc1nc2c[nH]c(-c3ccc(OCCN(C(N)=S)c4c([O-])ccc5c4Oc4cc(O)ccc4[C@H]5c4ccccc4C(=O)[O-])cc3)cn-2c1=O	ZINC000150348205	571461148	/nfs/dbraw/zinc/46/11/48/571461148.db2.gz	SPMIAAJHMKLWHZ-WJOKGBTCSA-N	-2	3	675.723	5.498	10	0		KKAEHL
CC(C)=CCC[C@@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(\CO)C(=O)[O-])C4=O)C3=O	ZINC000224959820	571633916	/nfs/dbraw/zinc/63/39/16/571633916.db2.gz	MNNVIONVHRRQPF-ODMLHPIJSA-N	-2	3	644.761	6.212	10	0	biogenic	KKAEHL
COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(-c4c([O-])cc(O)c5c4O[C@H](c4ccc(OC)cc4)CC5=O)c3o2)cc1	ZINC000100058875	554197571	/nfs/dbraw/zinc/19/75/71/554197571.db2.gz	MNFIIEGQHGJRRD-SANMLTNESA-N	-3	3	568.534	5.673	10	0		KKAEHL
C[C@@H](C(=O)[O-])c1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1	ZINC000027633286	561874113	/nfs/dbraw/zinc/87/41/13/561874113.db2.gz	LEISBWPHJMCNNG-SSDOTTSWSA-N	-2	3	635.961	5.186	10	0		KKAEHL
O=C([O-])CCc1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1	ZINC000004217553	552450343	/nfs/dbraw/zinc/45/03/43/552450343.db2.gz	VRORTNGXAKZJML-UHFFFAOYSA-N	-2	3	635.961	5.016	10	0	in-man	KKAEHL
COc1ccccc1N1CCN(C(=O)/C=C/c2noc(-c3cc(Cl)c([O-])cc3[O-])c2-c2ccc(O)cc2)CC1	ZINC000299839340	562888161	/nfs/dbraw/zinc/88/81/61/562888161.db2.gz	SICRPGFNFVPIKM-ZHACJKMWSA-N	-2	3	547.995	5.149	10	0		KKAEHL
COc1cc2oc(-c3ccc(OC)c(-c4c([O-])cc([O-])c5c(=O)cc(-c6ccc(O)cc6)oc54)c3)cc([O-])c-2c(=O)c1C	ZINC000002009569	551736176	/nfs/dbraw/zinc/73/61/76/551736176.db2.gz	BZHVWUXJPKVWAI-UHFFFAOYSA-N	-3	3	580.545	6.048	10	0	biogenic,in-vitro	KKAEHL
COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(-c4c([O-])cc([O-])c5c(=O)cc(-c6ccc(OC)cc6)oc54)c3o2)cc1	ZINC000085837460	553687190	/nfs/dbraw/zinc/68/71/90/553687190.db2.gz	XMFLYCKXVTYBRA-UHFFFAOYSA-N	-4	3	566.518	5.740	10	0	biogenic	KKAEHL
COc1ccc([C@@H]2Oc3cc([O-])cc(O)c3C(=O)[C@H]2[C@H]2C(=O)c3c(O)cc([O-])cc3O[C@@H]2c2ccc(OC)cc2)cc1	ZINC000095910062	553714789	/nfs/dbraw/zinc/71/47/89/553714789.db2.gz	BTCICADMSGBCKA-COWFKMKXSA-N	-2	3	570.550	5.092	10	0	biogenic,in-vitro	KKAEHL
C[C@H](C(=O)[O-])c1cc(I)c(Oc2ccc([O-])c(I)c2)c(I)c1	ZINC000027633292	561874124	/nfs/dbraw/zinc/87/41/24/561874124.db2.gz	LEISBWPHJMCNNG-ZETCQYMHSA-N	-2	3	635.961	5.186	10	0		KKAEHL
O=C1C[C@@H](c2ccc(O)c(-c3c([O-])cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c2)Oc2cc([O-])cc(O)c21	ZINC000005493456	571360425	/nfs/dbraw/zinc/36/04/25/571360425.db2.gz	ULTQJSQDLWNWTR-DQEYMECFSA-N	-2	3	542.496	5.000	10	0	biogenic	KKAEHL
O=C1C[C@H](c2ccc(O)c(-c3c([O-])cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c2)Oc2cc([O-])cc(O)c21	ZINC000005493458	571360431	/nfs/dbraw/zinc/36/04/31/571360431.db2.gz	ULTQJSQDLWNWTR-LOSJGSFVSA-N	-2	3	542.496	5.000	10	0		KKAEHL
O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc([O-])c2-c1cc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)ccc1O	ZINC000005493457	571360434	/nfs/dbraw/zinc/36/04/34/571360434.db2.gz	ULTQJSQDLWNWTR-RPBOFIJWSA-N	-2	3	542.496	5.000	10	0		KKAEHL
C/C(=C\Cc1c([O-])c(Cl)c(C)c(C=O)c1[O-])[C@@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)OC(=O)CC(C)C	ZINC000013432992	291882641	/nfs/dbraw/zinc/88/26/41/291882641.db2.gz	CJUHWKPMXGYAGR-CVGSNDQKSA-N	-2	3	507.067	6.350	10	0		KKAEHL