smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12C(=CCC[C@@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)[O-])C(=O)[O-])C3=O	ZINC000169293757	562852134	/nfs/dbraw/zinc/85/21/34/562852134.db2.gz	VDSCKSOYNLTQSY-SBFAFAJCSA-N	-3	3	646.777	7.515	10	30	in-vitro	KKEEHL
CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@]12C(=CCC[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)[O-])C(=O)[O-])C3=O	ZINC000003978479	561692154	/nfs/dbraw/zinc/69/21/54/561692154.db2.gz	VDSCKSOYNLTQSY-SZEQLXHWSA-N	-3	3	646.777	7.515	10	30	in-vitro	KKEEHL
COc1cc([O-])c([C@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000073199112	562735916	/nfs/dbraw/zinc/73/59/16/562735916.db2.gz	VIHJUBYCOAJPQW-ZNXDDXSSSA-N	-2	3	566.650	6.486	10	30	biogenic,in-vitro	KKEEHL
CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\cc(-c2ccc(F)cc2)n(C)c2ccc(S(=O)(=O)[O-])cc21	ZINC000108806632	571426602	/nfs/dbraw/zinc/42/66/02/571426602.db2.gz	MBHPYCSVJGFAFV-VBMGMRCRSA-N	-2	3	635.868	7.448	10	30		KKEEHL
COc1cc([O-])c([C@@H](/C=C/c2ccc(O)cc2)CCCCc2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000044086691	291971078	/nfs/dbraw/zinc/97/10/78/291971078.db2.gz	BCKIYNIEMIFBBI-VQIRUFDZSA-N	-2	3	566.650	7.329	10	30	biogenic,in-vitro	KKEEHL
COc1cc([O-])c([C@@H](/C=C/C[C@@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000073199111	291970892	/nfs/dbraw/zinc/97/08/92/291970892.db2.gz	VIHJUBYCOAJPQW-ZMWVNLCDSA-N	-2	3	566.650	6.486	10	30	biogenic,in-vitro	KKEEHL
COc1cc([O-])c([C@@H](/C=C/C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000073199109	291971083	/nfs/dbraw/zinc/97/10/83/291971083.db2.gz	VIHJUBYCOAJPQW-KPCBAFLSSA-N	-2	3	566.650	6.486	10	30	biogenic,in-vitro	KKEEHL
CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=CCC[C@@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)[O-])C(=O)[O-])C3=O	ZINC000169293755	562852149	/nfs/dbraw/zinc/85/21/49/562852149.db2.gz	VDSCKSOYNLTQSY-MUEHRBAESA-N	-3	3	646.777	7.515	10	30	in-vitro	KKEEHL
C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O	ZINC000104377711	574412572	/nfs/dbraw/zinc/41/25/72/574412572.db2.gz	QDKLRKZQSOQWJQ-UTFALEKPSA-N	-2	3	602.812	8.915	10	30	endogenous,in-man	KKEEHL
COc1cc([O-])c([C@H]2C[C@H](c3ccccc3)Oc3c(OC)c(O)cc(OC)c32)c([O-])c1C(=O)/C=C/c1ccccc1	ZINC000096023616	553723089	/nfs/dbraw/zinc/72/30/89/553723089.db2.gz	WVQIVIOAVUCHLU-INGXWZIVSA-N	-2	3	554.595	6.381	10	30	biogenic	KKEEHL
CC(C)=CCc1c2c(c([O-])c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)[O-])C5=O)C3=O)C=CC(C)(C)O2	ZINC000071318051	291911920	/nfs/dbraw/zinc/91/19/20/291911920.db2.gz	COVMVPHACFXMAX-OYNOKLRGSA-N	-2	3	560.643	5.513	10	30	biogenic,in-man	KKEEHL
CC(C)=CCc1c2c(c([O-])c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(\C)C(=O)[O-])C5=O)C3=O)C=CC(C)(C)O2	ZINC000085509705	291911979	/nfs/dbraw/zinc/91/19/79/291911979.db2.gz	COVMVPHACFXMAX-UERHWIFRSA-N	-2	3	560.643	5.513	10	30	biogenic,in-vitro	KKEEHL
C=C(C)[C@@H](CC=C(C)C)C[C@]12C[C@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O	ZINC000101659680	574412584	/nfs/dbraw/zinc/41/25/84/574412584.db2.gz	QDKLRKZQSOQWJQ-JGWHSXGBSA-N	-2	3	602.812	8.915	10	30	endogenous,in-man	KKEEHL
CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1	ZINC000003815643	561682917	/nfs/dbraw/zinc/68/29/17/561682917.db2.gz	OCXOYYFOGHBUKE-JHOBJCJYSA-N	-2	3	554.668	6.296	10	30		KKEEHL
COc1cc([O-])c([C@H](/C=C/C[C@H](O)CCc2ccccc2)c2ccc(O)cc2)c([O-])c1C(=O)/C=C/c1ccc(O)cc1	ZINC000073199110	562735922	/nfs/dbraw/zinc/73/59/22/562735922.db2.gz	VIHJUBYCOAJPQW-CJIDPTHHSA-N	-2	3	566.650	6.486	10	30	biogenic,in-vitro	KKEEHL
CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\cc(-c2ccccc2C)n(C)c2ccc(S(=O)(=O)[O-])cc21	ZINC000109441881	571429271	/nfs/dbraw/zinc/42/92/71/571429271.db2.gz	QWTSHISZWWXTEW-WUVHBKSUSA-N	-2	3	631.905	7.617	10	30		KKEEHL
O=C1NCCc2ccc([O-])c(c2)Oc2ccc(cc2Br)CCNC(=O)/C(=N/[O-])Cc2cc(Br)c([O-])c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\[O-]	ZINC000161179878	562849156	/nfs/dbraw/zinc/84/91/56/562849156.db2.gz	IHQGNSPVGIMQBJ-RIVOPQIESA-N	-4	3	940.234	7.509	10	30		KKEEHL
CC[C@@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1	ZINC000014943353	561741447	/nfs/dbraw/zinc/74/14/47/561741447.db2.gz	OCXOYYFOGHBUKE-YUDQIZAISA-N	-2	3	554.668	6.296	10	30		KKEEHL
CC(C)C(=O)c1c(O)c([C@@H](C2=C([O-])C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c([O-])c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)[C@@H]2C(C)C	ZINC000150344342	562843176	/nfs/dbraw/zinc/84/31/76/562843176.db2.gz	KVTUJCVXNLQMJG-RBUKOAKNSA-N	-2	3	650.809	7.283	10	30		KKEEHL
CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\cc(-c2ccc(OC)cc2)n(C)c2ccc(S(=O)(=O)[O-])cc21	ZINC000106412613	571412494	/nfs/dbraw/zinc/41/24/94/571412494.db2.gz	SXAZGJYDAUAEPR-WUVHBKSUSA-N	-2	3	647.904	7.317	10	30		KKEEHL
CC[C@H](Cc1ccccc1)c1cc([O-])c([C@@H](c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1	ZINC000014943354	561741435	/nfs/dbraw/zinc/74/14/35/561741435.db2.gz	OCXOYYFOGHBUKE-WVXBCFDCSA-N	-2	3	554.668	6.296	10	30		KKEEHL
CC[C@H](Cc1ccccc1)c1cc([O-])c([C@H](c2cccc([N-]S(=O)(=O)c3ccc(C#N)cc3)c2)C2CC2)c(=O)o1	ZINC000014943352	561741461	/nfs/dbraw/zinc/74/14/61/561741461.db2.gz	OCXOYYFOGHBUKE-DJUQAAIZSA-N	-2	3	554.668	6.296	10	30		KKEEHL
C=C(C)[C@H](CC=C(C)C)C[C@]12C[C@@H](CC=C(C)C)C(C)(C)[C@](CC=C(C)C)(C1=O)C([O-])=C(C(=O)c1ccc([O-])c(O)c1)C2=O	ZINC000044352558	562655186	/nfs/dbraw/zinc/65/51/86/562655186.db2.gz	QDKLRKZQSOQWJQ-LPEHXNHASA-N	-2	3	602.812	8.915	10	30	endogenous,in-man	KKEEHL
Cc1cc([O-])c2c(c1-c1c(C)cc3c(c1[O-])C(=O)C(C1=CC(=O)c4cc(C)c(-c5c(C)cc([O-])c6c5C(=O)C=CC6=O)c([O-])c4C1=O)=CC3=O)C(=O)C=CC2=O	ZINC000085488845	574411109	/nfs/dbraw/zinc/41/11/09/574411109.db2.gz	HIBRRCAYIWFCBY-UHFFFAOYSA-N	-4	3	746.680	6.258	10	30	endogenous,in-man	KKEEHL
CC(C)=CCC[C@]1(C)C=Cc2c([O-])c3c(c(CC=C(C)C)c2O1)O[C@@]12C(=CCC[C@H]1C(C)(C)O[C@@]2(C/C=C(\C)C(=O)[O-])C(=O)[O-])C3=O	ZINC000003978481	561692144	/nfs/dbraw/zinc/69/21/44/561692144.db2.gz	VDSCKSOYNLTQSY-ITQDHCEDSA-N	-3	3	646.777	7.515	10	30	in-vitro	KKEEHL
CCCCCCCCCCCCCCCCS(=O)(=O)[N-]/N=c1\cc(-c2ccccc2F)n(C)c2ccc(S(=O)(=O)[O-])cc21	ZINC000108787392	571426586	/nfs/dbraw/zinc/42/65/86/571426586.db2.gz	VIEDASWZGROVRI-VBMGMRCRSA-N	-2	3	635.868	7.448	10	30		KKEEHL
COc1cc([O-])c(C(=O)/C=C/c2ccccc2)c([O-])c1[C@H]1C[C@H](c2ccccc2)Oc2c(OC)c(O)cc(OC)c21	ZINC000096023859	553723434	/nfs/dbraw/zinc/72/34/34/553723434.db2.gz	VXTGJTRCSRGQGL-INGXWZIVSA-N	-2	3	554.595	6.381	10	30	biogenic	KKEEHL