smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(-c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc54)c3)oc2c1	ZINC000058598919	562700808	/nfs/dbraw/zinc/70/08/08/562700808.db2.gz	SVIMIMQAVRQGEK-UHFFFAOYSA-N	0	2	566.518	5.740	10	0	biogenic,in-vitro	KKAELN
COc1cc(=O)c2c(O)cc(-c3ccc(O)c(-c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc54)c3)oc-2c1	ZINC000058598919	562700809	/nfs/dbraw/zinc/70/08/09/562700809.db2.gz	SVIMIMQAVRQGEK-UHFFFAOYSA-N	0	2	566.518	5.740	10	0	biogenic,in-vitro	KKAELN
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(-c4c(OC)cc(=O)c5c(O)cc(-c6ccc(O)cc6)oc4-5)c3)oc2c1	ZINC000058598919	562700810	/nfs/dbraw/zinc/70/08/10/562700810.db2.gz	SVIMIMQAVRQGEK-UHFFFAOYSA-N	0	2	566.518	5.740	10	0	biogenic,in-vitro	KKAELN
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc([C@@H]5CC(=O)c6c(O)cc(O)cc6O5)ccc4O)c3o2)cc1	ZINC000085570799	553684144	/nfs/dbraw/zinc/68/41/44/553684144.db2.gz	LNCNPVIQJBSDBZ-SANMLTNESA-N	0	2	554.507	5.370	10	0		KKAELN
COc1ccc(-c2cc(O)c3c(=O)cc(O)c(-c4cc([C@@H]5CC(=O)c6c(O)cc(O)cc6O5)ccc4O)c-3o2)cc1	ZINC000085570799	553684147	/nfs/dbraw/zinc/68/41/47/553684147.db2.gz	LNCNPVIQJBSDBZ-SANMLTNESA-N	0	2	554.507	5.370	10	0		KKAELN
COc1ccc(-c2cc(O)c3c(=O)cc(O)c(-c4cc([C@@H]5CC(=O)c6c(O)cc(OC)cc6O5)ccc4OC)c-3o2)cc1	ZINC000085570830	553684173	/nfs/dbraw/zinc/68/41/73/553684173.db2.gz	IHBQEDJQLPQAHW-NDEPHWFRSA-N	0	2	582.561	5.976	10	0	biogenic	KKAELN
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc([C@@H]5CC(=O)c6c(O)cc(OC)cc6O5)ccc4OC)c3o2)cc1	ZINC000085570830	553684176	/nfs/dbraw/zinc/68/41/76/553684176.db2.gz	IHBQEDJQLPQAHW-NDEPHWFRSA-N	0	2	582.561	5.976	10	0	biogenic	KKAELN
CCOC(=O)c1ccccc1C(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1	ZINC000097972152	553965991	/nfs/dbraw/zinc/96/59/91/553965991.db2.gz	KFSRWWJHWXPGQO-UHFFFAOYSA-N	0	2	663.982	7.505	10	0		KKAELN
O=c1sc2ccccc2c(O)c1[C@H]1C[C@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21	ZINC000043058482	554297111	/nfs/dbraw/zinc/29/71/11/554297111.db2.gz	JHELOZJAKXYVBE-KCWPFWIISA-N	0	2	539.494	8.259	10	0	in-man	KKAELN
COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4O)c3o2)cc1	ZINC000058594092	554364995	/nfs/dbraw/zinc/36/49/95/554364995.db2.gz	NXPAGAZHSWSUFJ-UHFFFAOYSA-N	0	2	580.545	6.043	10	0	biogenic,in-vitro	KKAELN
COc1cc2oc(-c3ccc(O)cc3)cc(O)c-2c(=O)c1Oc1ccc([C@@H]2CC(=O)c3c(O)c(C)c(O)cc3O2)cc1	ZINC000096023804	553723401	/nfs/dbraw/zinc/72/34/01/553723401.db2.gz	KFJPGGGJZYXVJH-DEOSSOPVSA-N	0	2	568.534	6.098	10	0	biogenic	KKAELN
O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)c1	ZINC000029050822	561994239	/nfs/dbraw/zinc/99/42/39/561994239.db2.gz	RTGMLLOVMYOHRB-UHFFFAOYSA-N	0	2	663.942	6.652	10	0		KKAELN
O=c1sc2ccccc2c(O)c1[C@@H]1C[C@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21	ZINC000043058485	554297096	/nfs/dbraw/zinc/29/70/96/554297096.db2.gz	JHELOZJAKXYVBE-YIXXDRMTSA-N	0	2	539.494	8.259	10	0	in-man	KKAELN
COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)c3ccc(C)c(OC)c3)c2)cc(OC)c1	ZINC000101644103	554814889	/nfs/dbraw/zinc/81/48/89/554814889.db2.gz	KEDAVYHDQWPBEY-UHFFFAOYSA-N	0	2	599.669	5.761	10	0		KKAELN
Oc1c(Br)cc(Cc2cc(Br)c(O)c(Br)c2)cc1Br	ZINC000028979773	561988504	/nfs/dbraw/zinc/98/85/04/561988504.db2.gz	WPZJSWWEEJJSIZ-UHFFFAOYSA-N	0	2	515.821	5.739	10	0		KKAELN
O=C1C[C@@H](c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(O)c-4c3=O)cc2)Oc2cc(O)cc(O)c21	ZINC000085867362	553687690	/nfs/dbraw/zinc/68/76/90/553687690.db2.gz	DZUMWIOUSTYKKH-QHCPKHFHSA-N	0	2	540.480	5.487	10	0		KKAELN
COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1	ZINC000044031885	554300234	/nfs/dbraw/zinc/30/02/34/554300234.db2.gz	VXQYICLHHMETFH-UHFFFAOYSA-N	0	2	594.572	6.346	10	0	biogenic,in-vitro	KKAELN
COc1ccc(-c2cc(O)c3c(=O)cc(OC)c(-c4cc(-c5cc(O)c6c(=O)cc(OC)cc-6o5)ccc4OC)c-3o2)cc1	ZINC000044031885	554300238	/nfs/dbraw/zinc/30/02/38/554300238.db2.gz	VXQYICLHHMETFH-UHFFFAOYSA-N	0	2	594.572	6.346	10	0	biogenic,in-vitro	KKAELN
COc1ccc(-c2cc(O)c3c(=O)cc(OC)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c-3o2)cc1	ZINC000044031885	554300246	/nfs/dbraw/zinc/30/02/46/554300246.db2.gz	VXQYICLHHMETFH-UHFFFAOYSA-N	0	2	594.572	6.346	10	0	biogenic,in-vitro	KKAELN
COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(-c4cc(-c5cc(O)c6c(=O)cc(OC)cc-6o5)ccc4OC)c3o2)cc1	ZINC000044031885	554300243	/nfs/dbraw/zinc/30/02/43/554300243.db2.gz	VXQYICLHHMETFH-UHFFFAOYSA-N	0	2	594.572	6.346	10	0	biogenic,in-vitro	KKAELN
COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc54)c3)oc2c1	ZINC000043524275	562648954	/nfs/dbraw/zinc/64/89/54/562648954.db2.gz	UXZIDQIKMJUHLZ-UHFFFAOYSA-N	0	2	580.545	6.043	10	0	biogenic,in-vitro	KKAELN
COc1cc(=O)c2c(O)cc(-c3ccc(OC)c(-c4c(OC)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc54)c3)oc-2c1	ZINC000043524275	562648955	/nfs/dbraw/zinc/64/89/55/562648955.db2.gz	UXZIDQIKMJUHLZ-UHFFFAOYSA-N	0	2	580.545	6.043	10	0	biogenic,in-vitro	KKAELN
COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(OC)cc(=O)c5c(O)cc(-c6ccc(O)cc6)oc4-5)c3)oc2c1	ZINC000043524275	562648956	/nfs/dbraw/zinc/64/89/56/562648956.db2.gz	UXZIDQIKMJUHLZ-UHFFFAOYSA-N	0	2	580.545	6.043	10	0	biogenic,in-vitro	KKAELN
O=C([O-])[C@H](CCc1c[nH+]cn1C(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000072131343	553642876	/nfs/dbraw/zinc/64/28/76/553642876.db2.gz	ZEKQMTMRKGEVMF-LHEWISCISA-N	0	2	633.748	7.648	10	0	in-vitro	KKAELN
O=C(Nc1ccc(C(=O)c2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O	ZINC000004217431	561694585	/nfs/dbraw/zinc/69/45/85/561694585.db2.gz	IYOGQJKSVBNXBF-UHFFFAOYSA-N	0	2	638.026	6.392	10	0	in-man	KKAELN
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c4O[C@@H](c4ccc(OC)cc4)CC5=O)c3o2)cc1	ZINC000100058876	554197574	/nfs/dbraw/zinc/19/75/74/554197574.db2.gz	MNFIIEGQHGJRRD-AREMUKBSSA-N	0	2	568.534	5.673	10	0		KKAELN
Oc1c(Br)c(Br)c(Br)cc1Oc1ccc(Br)cc1Br	ZINC000044386786	562656000	/nfs/dbraw/zinc/65/60/00/562656000.db2.gz	FSIJSYKTNOYMTQ-UHFFFAOYSA-N	0	2	580.690	6.997	10	0	in-vivo	KKAELN
Oc1c(Br)cc(Br)c(Br)c1Oc1ccc(Br)cc1Br	ZINC000095606620	562782252	/nfs/dbraw/zinc/78/22/52/562782252.db2.gz	FAGFPLJEMPQMRV-UHFFFAOYSA-N	0	2	580.690	6.997	10	0	in-vivo	KKAELN
CCC(=O)C(CCCCCCOc1c(I)cc(I)cc1I)C(=O)CC	ZINC000162819521	562849317	/nfs/dbraw/zinc/84/93/17/562849317.db2.gz	BJERPXWCSMEALK-UHFFFAOYSA-N	0	2	682.118	6.404	10	0		KKAELN
CCCCCc1c2ccccc2n(Cc2ccccc2)c1-c1ccc2cc(OCc3nn[nH]n3)ccc2c1	ZINC000001554077	551683961	/nfs/dbraw/zinc/68/39/61/551683961.db2.gz	BDPXZFKVHDEPIQ-UHFFFAOYSA-N	0	2	501.634	7.335	10	0	investigational	KKAELN
O=c1sc2ccccc2c(O)c1[C@@H]1C[C@@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21	ZINC000043058484	554297149	/nfs/dbraw/zinc/29/71/49/554297149.db2.gz	JHELOZJAKXYVBE-WNCULLNHSA-N	0	2	539.494	8.259	10	0	in-man	KKAELN
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4c(O)cc(O)c5c4O[C@H](c4ccc(OC)cc4)CC5=O)c3o2)cc1	ZINC000100058875	554197568	/nfs/dbraw/zinc/19/75/68/554197568.db2.gz	MNFIIEGQHGJRRD-SANMLTNESA-N	0	2	568.534	5.673	10	0		KKAELN
CCCc1[nH+]c2ccc(-c3nc4ccccc4n3C)c(C)c2n1Cc1ccc(-c2ccccc2C(=O)[O-])cc1	ZINC000071973918	553639858	/nfs/dbraw/zinc/63/98/58/553639858.db2.gz	QZVGWKCTCDWSJU-UHFFFAOYSA-N	0	2	514.629	7.264	10	0	in-vitro	KKAELN
COc1ccc(-c2cc(O)c3c(=O)cc(O)c(-c4cc([C@@H]5CC(=O)c6c(O)cc(O)cc6O5)ccc4OC)c-3o2)cc1	ZINC000096085409	553723845	/nfs/dbraw/zinc/72/38/45/553723845.db2.gz	DAZOCAXXKGNMBF-MHZLTWQESA-N	0	2	568.534	5.673	10	0	biogenic,in-vitro	KKAELN
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc([C@@H]5CC(=O)c6c(O)cc(O)cc6O5)ccc4OC)c3o2)cc1	ZINC000096085409	553723848	/nfs/dbraw/zinc/72/38/48/553723848.db2.gz	DAZOCAXXKGNMBF-MHZLTWQESA-N	0	2	568.534	5.673	10	0	biogenic,in-vitro	KKAELN
O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc(C(=O)Nc2cc(Br)c(O)c(Br)c2)cc1	ZINC000029050826	561994185	/nfs/dbraw/zinc/99/41/85/561994185.db2.gz	NTKSLIGBTFAQPK-UHFFFAOYSA-N	0	2	663.942	6.652	10	0		KKAELN
C[C@@H]1[NH2+][C@H](c2cccc([C@H]3[NH2+][C@@H](C)C(c4ccccc4)(c4ccccc4)O3)n2)OC1(c1ccccc1)c1ccccc1	ZINC000097976256	553968876	/nfs/dbraw/zinc/96/88/76/553968876.db2.gz	RQXPVLMMPSKAED-AIYQPOGASA-N	0	2	553.706	6.983	10	0		KKAELN
CC[C@@H](c1cc(Br)c(O)c(Br)c1)[C@H](CC)c1cc(Br)c(O)c(Br)c1	ZINC000025965679	561763096	/nfs/dbraw/zinc/76/30/96/561763096.db2.gz	DQKVXTQTHINZKZ-TXEJJXNPSA-N	0	2	585.956	7.835	10	0		KKAELN
O=c1sc2ccccc2c(O)c1[C@H]1C[C@@H](c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21	ZINC000002383037	552107758	/nfs/dbraw/zinc/10/77/58/552107758.db2.gz	JHELOZJAKXYVBE-HOFKKMOUSA-N	0	2	539.494	8.259	10	0	in-man	KKAELN
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(-c4c(O)cc(=O)c5c(O)cc(-c6ccc(O)cc6)oc4-5)c3)oc2c1	ZINC000029042407	561991481	/nfs/dbraw/zinc/99/14/81/561991481.db2.gz	TYUMAYSMJLPFAN-UHFFFAOYSA-N	0	2	552.491	5.437	10	0	biogenic,in-vitro	KKAELN
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(-c4c(=O)cc(O)c5c(O)cc(-c6ccc(O)cc6)oc4-5)c3)oc2c1	ZINC000029042407	561991483	/nfs/dbraw/zinc/99/14/83/561991483.db2.gz	TYUMAYSMJLPFAN-UHFFFAOYSA-N	0	2	552.491	5.437	10	0	biogenic,in-vitro	KKAELN
C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)OC(=O)CC(C)C	ZINC000013432992	291882639	/nfs/dbraw/zinc/88/26/39/291882639.db2.gz	CJUHWKPMXGYAGR-CVGSNDQKSA-N	0	2	507.067	6.350	10	0		KKAELN
CC(C)(C)c1ccc2c(c1)S(=O)(=O)Nc1cccc(c1)NS(=O)(=O)c1cc(C(C)(C)C)ccc1OCCOCCO2	ZINC000005614360	552505456	/nfs/dbraw/zinc/50/54/56/552505456.db2.gz	FILOFJODFBROAW-UHFFFAOYSA-N	0	2	602.775	5.671	10	0		KKAELN
CCCOc1c2cccc1Cc1cc(C=O)cc(c1O)Cc1cccc(c1OCCC)Cc1cc(C=O)cc(c1O)C2	ZINC000111915381	571433564	/nfs/dbraw/zinc/43/35/64/571433564.db2.gz	NVGATQUMIAQVNN-UHFFFAOYSA-N	0	2	564.678	6.977	10	0		KKAELN