smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1	ZINC000004098324	571360371	/nfs/dbraw/zinc/36/03/71/571360371.db2.gz	RNQBLQALVMHBKH-SQYWJIFTSA-N	-2	0	542.496	4.486	10	0	biogenic,in-vitro	KIAERL
C[C@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000004099067	561693887	/nfs/dbraw/zinc/69/38/87/561693887.db2.gz	FHXBAFXQVZOILS-OETIFKLTSA-N	-2	0	513.697	4.450	10	0	in-vitro	KIAERL
O=c1cc(-c2ccccc2)oc2c(I)c([O-])c(I)c([O-])c12	ZINC000027988982	561892645	/nfs/dbraw/zinc/89/26/45/561892645.db2.gz	ATLALBZBFWDIPQ-UHFFFAOYSA-N	-2	0	506.033	4.080	10	0		KIAERL
CC(C)C[C@@H]1c2c([O-])c(C=O)c(O)c(C=O)c2O[C@@H](c2c([O-])c(C=O)c(O)c(C=O)c2[O-])[C@H]1C(C)C	ZINC000033990904	562038001	/nfs/dbraw/zinc/03/80/01/562038001.db2.gz	PHQDMQGEKNBIPF-GKZOTJLQSA-N	-3	0	500.500	4.000	10	0	in-vivo	KIAERL
CC(C)C[C@@H]1c2c([O-])c(C=O)c(O)c(C=O)c2O[C@@H](c2c([O-])c(C=O)c(O)c(C=O)c2[O-])[C@@H]1C(C)C	ZINC000038749900	554275395	/nfs/dbraw/zinc/27/53/95/554275395.db2.gz	PHQDMQGEKNBIPF-FLFOAQQMSA-N	-3	0	500.500	4.000	10	0	biogenic,in-vivo	KIAERL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](OS(=O)(=O)[O-])C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000059789415	571771468	/nfs/dbraw/zinc/77/14/68/571771468.db2.gz	BWXSDJHAJWTEAD-BSWAIDMHSA-N	-3	0	552.708	4.132	10	0	endogenous,in-man	KIAERL
CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(c4c(cc2O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C4)O3)C1(C)C	ZINC000067910437	291827585	/nfs/dbraw/zinc/82/75/85/291827585.db2.gz	QOSHGFOSXAHAJH-NRNNCWFTSA-N	-2	0	557.640	4.144	10	0		KIAERL
CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H](C)[C@]23Cc2c(c4c(cc2O)C(=O)N([C@@H](CCC(=O)[O-])C(=O)[O-])C4)O3)C1(C)C	ZINC000067910441	291827592	/nfs/dbraw/zinc/82/75/92/291827592.db2.gz	QOSHGFOSXAHAJH-HVYIAQDDSA-N	-2	0	557.640	4.144	10	0		KIAERL
CC1(C)CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000084669750	562748058	/nfs/dbraw/zinc/74/80/58/562748058.db2.gz	NUSHOJSYOLRGAX-ALBXZGMBSA-N	-2	0	646.818	4.329	10	0		KIAERL
C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](OS(=O)(=O)[O-])C[C@@H]4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000084758355	553678267	/nfs/dbraw/zinc/67/82/67/553678267.db2.gz	BWXSDJHAJWTEAD-UZVSRGJWSA-N	-3	0	552.708	4.132	10	0	in-man	KIAERL
COc1ccc(Cl)cc1S(=O)(=O)[N-]c1cccc([N-]S(=O)(=O)c2cc(Cl)ccc2OC)n1	ZINC000101454129	554776214	/nfs/dbraw/zinc/77/62/14/554776214.db2.gz	JTLRCKIBSOEMOT-UHFFFAOYSA-N	-2	0	518.400	4.007	10	0		KIAERL
COc1cc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3cc(OC)c(Cl)cc3OC)n2)c(OC)cc1Cl	ZINC000101454152	554776279	/nfs/dbraw/zinc/77/62/79/554776279.db2.gz	OZFNFSOKIUCGSV-UHFFFAOYSA-N	-2	0	578.452	4.024	10	0		KIAERL
O=P([O-])([O-])O[C@H]1[C@@H](OP(=O)([O-])[O-])[C@H](OP(=O)([O-])[O-])[C@@H](OCc2ccccc2)O[C@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1	ZINC000242723169	572199349	/nfs/dbraw/zinc/19/93/49/572199349.db2.gz	YFEYXRCRDWNOGR-HYKJKDMVSA-N	-6	0	752.539	4.371	10	0		KIAERL
O=P([O-])([O-])O[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](OCc2ccccc2)[C@@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]	ZINC000242723172	572199344	/nfs/dbraw/zinc/19/93/44/572199344.db2.gz	YFEYXRCRDWNOGR-JZVHMONDSA-N	-6	0	752.539	4.371	10	0		KIAERL
O=P([O-])([O-])O[C@@H]1[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](OCc2ccccc2)[C@H](OP(=O)([O-])[O-])[C@H]1OP(=O)([O-])[O-]	ZINC000242723175	572199391	/nfs/dbraw/zinc/19/93/91/572199391.db2.gz	YFEYXRCRDWNOGR-LIIQBVBMSA-N	-6	0	752.539	4.371	10	0		KIAERL
O=P([O-])([O-])O[C@@H]1[C@H](OP(=O)([O-])[O-])[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](OCc2ccccc2)[C@@H]1OP(=O)([O-])[O-]	ZINC000242723178	572199287	/nfs/dbraw/zinc/19/92/87/572199287.db2.gz	YFEYXRCRDWNOGR-SEZOVNKOSA-N	-6	0	752.539	4.371	10	0		KIAERL
O=P([O-])([O-])O[C@H]1[C@H](OP(=O)([O-])[O-])[C@H](OCc2ccccc2)O[C@@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)[C@@H]1OP(=O)([O-])[O-]	ZINC000253537433	572300103	/nfs/dbraw/zinc/30/01/03/572300103.db2.gz	YFEYXRCRDWNOGR-XVEIJSAGSA-N	-6	0	752.539	4.371	10	0		KIAERL
O=P([O-])([O-])O[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[C@H](OCc2ccccc2)[C@H]1OP(=O)([O-])[O-]	ZINC000253537434	572300139	/nfs/dbraw/zinc/30/01/39/572300139.db2.gz	YFEYXRCRDWNOGR-YSLHKSLUSA-N	-6	0	752.539	4.371	10	0		KIAERL
Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccc(N(CC(=O)[O-])S(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1	ZINC000473119875	562899338	/nfs/dbraw/zinc/89/93/38/562899338.db2.gz	NAUNGQVWVDFCQT-UHFFFAOYSA-N	-2	0	582.656	4.016	10	0		KIAERL