smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1CC[C@H]([C@H](CC(C)C)c2c([O-])c(C=O)c(O)c(C=O)c2[O-])[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	ZINC000100784289	571841600	/nfs/dbraw/zinc/84/16/00/571841600.db2.gz	OOAOETHJYYAVCC-TXNSOISKSA-N	-2	1	472.622	5.718	1	30	endogenous,in-man	JKEFML
C=C1CC[C@H]([C@H](CC(C)C)c2c([O-])c(C=O)c(O)c(C=O)c2[O-])[C@]2(C)CC[C@H](C(C)(C)O)C[C@@H]12	ZINC000014584612	574413508	/nfs/dbraw/zinc/41/35/08/574413508.db2.gz	OOAOETHJYYAVCC-XYAGCMGWSA-N	-2	1	472.622	5.718	1	30	endogenous,in-man	JKEFML
C=CC/C(=C\CO[P@@](=O)([O-])O[P@@](=O)([O-])O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	ZINC000013557450	562973925	/nfs/dbraw/zinc/97/39/25/562973925.db2.gz	XXIULZBGQZCKHZ-NJFMWZAGSA-N	-2	1	476.487	6.915	1	30		JKEFML
C=CC/C(=C\CO[P@@](=O)([O-])O[P@](=O)([O-])O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	ZINC000013557450	562973926	/nfs/dbraw/zinc/97/39/26/562973926.db2.gz	XXIULZBGQZCKHZ-NJFMWZAGSA-N	-2	1	476.487	6.915	1	30		JKEFML
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)C[C@@H](F)P(=O)([O-])[O-]	ZINC000044018205	563171521	/nfs/dbraw/zinc/17/15/21/563171521.db2.gz	YRZFDGAGYVFBGZ-KSDPHVGKSA-N	-2	1	452.544	5.791	1	30		JKEFML
C=C1CC[C@H]([C@@H](CC(C)C)c2c([O-])c(C=O)c(O)c(C=O)c2[O-])[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12	ZINC000100784290	571841681	/nfs/dbraw/zinc/84/16/81/571841681.db2.gz	OOAOETHJYYAVCC-JCMXEXDNSA-N	-2	1	472.622	5.718	1	30	endogenous,in-man	JKEFML
O=C([O-])Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3Cl)[C@@H]2c2ccccc2Cl)cc1	ZINC000013194577	560213694	/nfs/dbraw/zinc/21/36/94/560213694.db2.gz	PDDRNBYLNRVKJE-QFIPXVFZSA-N	-2	1	482.319	5.403	1	30	in-vitro	JKEFML
O=C([O-])Cc1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3Cl)[C@@H]2c2ccccc2Cl)cc1	ZINC000013194577	560213695	/nfs/dbraw/zinc/21/36/95/560213695.db2.gz	PDDRNBYLNRVKJE-QFIPXVFZSA-N	-2	1	482.319	5.403	1	30	in-vitro	JKEFML
CC[C@@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2	ZINC000013761697	562990146	/nfs/dbraw/zinc/99/01/46/562990146.db2.gz	ULRNZWUMNJXISM-QFIPXVFZSA-N	-2	1	492.597	5.219	1	30		JKEFML
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](C[C@@H](F)P(=O)([O-])[O-])OC	ZINC000043481684	563170135	/nfs/dbraw/zinc/17/01/35/563170135.db2.gz	KGVHPTQYUKZZPY-DLPCIYJJSA-N	-2	1	466.571	6.446	1	30	in-vitro	JKEFML
C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@]3(C)[C@@H](CC(C)C)c1c([O-])c(C=O)c(O)c(C=O)c1[O-])C2(C)C	ZINC000045386682	563194567	/nfs/dbraw/zinc/19/45/67/563194567.db2.gz	IEWHEHWXBLPFER-UWIODJJLSA-N	-2	1	454.607	6.213	1	30		JKEFML
C=CCc1c([O-])c2c(cc1OCc1ccc(C(=O)[O-])cc1OC)oc(-c1ccccc1)cc2=O	ZINC000027898843	563053110	/nfs/dbraw/zinc/05/31/10/563053110.db2.gz	NVDKXIOCPOPEDB-UHFFFAOYSA-N	-2	1	458.466	5.180	1	30		JKEFML
C=CCc1c(OCc2ccc(C(=O)[O-])cc2OC)cc2oc(-c3ccccc3)cc([O-])c-2c1=O	ZINC000027898843	563053111	/nfs/dbraw/zinc/05/31/11/563053111.db2.gz	NVDKXIOCPOPEDB-UHFFFAOYSA-N	-2	1	458.466	5.180	1	30		JKEFML
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](C[C@H](F)P(=O)([O-])[O-])OC	ZINC000043481687	563170114	/nfs/dbraw/zinc/17/01/14/563170114.db2.gz	KGVHPTQYUKZZPY-MRJFECKCSA-N	-2	1	466.571	6.446	1	30	in-vitro	JKEFML
O=C([O-])COc1ccc([O-])c(C(=O)/C=C/c2cccc(/C=C/c3ccc4ccccc4n3)c2)c1	ZINC000026026411	563022121	/nfs/dbraw/zinc/02/21/21/563022121.db2.gz	KKKANLNLSLPJEX-GBMJPCLJSA-N	-2	1	451.478	5.470	1	30		JKEFML
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)C[C@@H](F)P(=O)([O-])[O-]	ZINC000043481811	563170126	/nfs/dbraw/zinc/17/01/26/563170126.db2.gz	YRZFDGAGYVFBGZ-FUCIWNSQSA-N	-2	1	452.544	5.791	1	30		JKEFML
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)C[C@H](F)P(=O)([O-])[O-]	ZINC000043481814	563170155	/nfs/dbraw/zinc/17/01/55/563170155.db2.gz	YRZFDGAGYVFBGZ-XNZYIBKVSA-N	-2	1	452.544	5.791	1	30		JKEFML
O=C(/C=C/c1ccc([O-])c(Br)c1)c1cc(Br)c([O-])c(Br)c1	ZINC000029052017	563093109	/nfs/dbraw/zinc/09/31/09/563093109.db2.gz	ZJRQIKQEZRRCCS-HNQUOIGGSA-N	-2	1	476.946	5.281	1	30		JKEFML
C=CC/C(=C\CC/C(C)=C/CO[P@@](=O)([O-])O[P@@](=O)([O-])O)CC/C=C(\C)CCC=C(C)C	ZINC000040614034	563146851	/nfs/dbraw/zinc/14/68/51/563146851.db2.gz	NNGDVMFNWVFFAJ-OICUNBNRSA-N	-2	1	476.487	6.915	1	30		JKEFML
C=CC/C(=C\CC/C(C)=C/CO[P@@](=O)([O-])O[P@](=O)([O-])O)CC/C=C(\C)CCC=C(C)C	ZINC000040614034	563146852	/nfs/dbraw/zinc/14/68/52/563146852.db2.gz	NNGDVMFNWVFFAJ-OICUNBNRSA-N	-2	1	476.487	6.915	1	30		JKEFML
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC)C[C@@H](F)P(=O)([O-])[O-]	ZINC000044221402	563172037	/nfs/dbraw/zinc/17/20/37/563172037.db2.gz	ZYIGTSSYUUJSBA-DLPCIYJJSA-N	-2	1	466.571	6.446	1	30		JKEFML
C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)[C@H](CC(C)C)c1c([O-])c(C=O)c(O)c(C=O)c1[O-])C2(C)C	ZINC000045386678	563194550	/nfs/dbraw/zinc/19/45/50/563194550.db2.gz	IEWHEHWXBLPFER-DAZKRMNKSA-N	-2	1	454.607	6.213	1	30		JKEFML
C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@]3(C)[C@H](CC(C)C)c1c([O-])c(C=O)c(O)c(C=O)c1[O-])C2(C)C	ZINC000045386686	563194575	/nfs/dbraw/zinc/19/45/75/563194575.db2.gz	IEWHEHWXBLPFER-YCGSZVSWSA-N	-2	1	454.607	6.213	1	30		JKEFML
CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])n[n-]1	ZINC000049784822	563203754	/nfs/dbraw/zinc/20/37/54/563203754.db2.gz	FIWRNZMEMMAYAC-UHFFFAOYSA-N	-2	1	497.680	7.804	1	30		JKEFML
CCCCCCCCCCCCCCCCCC(=O)c1cc(C(=O)Nc2ccccc2C(=O)[O-])[n-]n1	ZINC000049784822	563203755	/nfs/dbraw/zinc/20/37/55/563203755.db2.gz	FIWRNZMEMMAYAC-UHFFFAOYSA-N	-2	1	497.680	7.804	1	30		JKEFML
CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[P@](=O)([O-])O	ZINC000043640875	563170838	/nfs/dbraw/zinc/17/08/38/563170838.db2.gz	JNUUDFKQPGFDJO-LOSJGSFVSA-N	-2	1	483.630	5.734	1	30		JKEFML
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)C[C@H](F)P(=O)([O-])[O-]	ZINC000044018206	563171509	/nfs/dbraw/zinc/17/15/09/563171509.db2.gz	YRZFDGAGYVFBGZ-XMHHWPDXSA-N	-2	1	452.544	5.791	1	30		JKEFML
CC[C@H](c1cccc([N-]S(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCCC2	ZINC000013761698	562990243	/nfs/dbraw/zinc/99/02/43/562990243.db2.gz	ULRNZWUMNJXISM-JOCHJYFZSA-N	-2	1	492.597	5.219	1	30		JKEFML
CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[P@](=O)([O-])O	ZINC000043640876	563170834	/nfs/dbraw/zinc/17/08/34/563170834.db2.gz	JNUUDFKQPGFDJO-DQEYMECFSA-N	-2	1	483.630	5.734	1	30		JKEFML
CCCCCCCC/C=C/CCCCCCCC(=O)O[C@H](COC)C[C@H](F)P(=O)([O-])[O-]	ZINC000044221407	563172051	/nfs/dbraw/zinc/17/20/51/563172051.db2.gz	ZYIGTSSYUUJSBA-MRJFECKCSA-N	-2	1	466.571	6.446	1	30		JKEFML