smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000005665355	554492575	/nfs/dbraw/zinc/49/25/75/554492575.db2.gz	JGNPDWQZTUZFHK-UFBUDVPFSA-N	-2	0	470.694	7.660	10	30	biogenic,in-vitro	JKEERL
C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000008220172	560207476	/nfs/dbraw/zinc/20/74/76/560207476.db2.gz	JCAIWDXKLCEQEO-PGHZQYBFSA-N	-3	0	450.449	5.738	10	30	in-vitro	JKEERL
[O-]c1c(Cl)cc(Cl)cc1/C=N/[C@@H]1CCCC[C@@H]1/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000018036335	526323798	/nfs/dbraw/zinc/32/37/98/526323798.db2.gz	HRSBPQZCDSPHDC-INADVXLTSA-N	-2	0	460.188	6.561	10	30		JKEERL
O=C([O-])c1ccc(/C=N/c2ccc(Cc3ccc(/N=C/c4ccc(C(=O)[O-])cc4)cc3)cc2)cc1	ZINC000003099678	526360621	/nfs/dbraw/zinc/36/06/21/526360621.db2.gz	JMQQOURYGAYPIM-GFTXTJKWSA-N	-2	0	462.505	6.175	10	30		JKEERL
C=C(C)[C@@H]1CC[C@@H]2[C@@]3(C[C@]13CCC(=O)[O-])CC[C@]1(C)[C@@H]([C@H](C)CC/C=C(/C)C(=O)[O-])CC[C@@]21C	ZINC000028538797	556335293	/nfs/dbraw/zinc/33/52/93/556335293.db2.gz	NJFOSFIPGRXARF-BRTULJEKSA-N	-2	0	470.694	7.494	10	30	biogenic,in-vitro	JKEERL
CCCCCCCCCCCCc1ccccc1C(SCCC(=O)[O-])SCCC(=O)[O-]	ZINC000036189887	563124124	/nfs/dbraw/zinc/12/41/24/563124124.db2.gz	PEDBVGXUGSZQBG-UHFFFAOYSA-N	-2	0	468.725	7.564	10	30		JKEERL
C=C(C)[C@@H]1CC=C2[C@H](CC[C@@]3(C)[C@H]([C@@H](C)CC/C=C(/C)C(=O)[O-])CC[C@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000038520465	569802352	/nfs/dbraw/zinc/80/23/52/569802352.db2.gz	VGVAABHRCNAZRM-UKFNWJJFSA-N	-2	0	470.694	7.660	10	30	biogenic	JKEERL
O=[N+]([O-])c1cc(/N=C/c2cc(Cl)cc(Cl)c2[O-])ccc1/N=C/c1cc(Cl)cc(Cl)c1[O-]	ZINC000016133971	527326751	/nfs/dbraw/zinc/32/67/51/527326751.db2.gz	XXVWOVXLYQBAQS-OKZXBJAASA-N	-2	0	499.137	7.121	10	30		JKEERL
CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OP(=O)([O-])[O-])cc1)C(=O)[O-]	ZINC000036179026	563123508	/nfs/dbraw/zinc/12/35/08/563123508.db2.gz	XUJHGZCBICJAJS-QHCPKHFHSA-N	-3	0	499.585	5.751	10	30		JKEERL
C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)/C(=C(/C)CC/C=C(/C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000040393367	563138409	/nfs/dbraw/zinc/13/84/09/563138409.db2.gz	QOIBKZDJHBYYMX-AVNVPESYSA-N	-2	0	468.678	7.724	10	30		JKEERL
C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC(=C)C(C)C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000028654703	291553429	/nfs/dbraw/zinc/55/34/29/291553429.db2.gz	QFVFCBZDUKVXLR-PKSIZLAPSA-N	-2	0	482.705	7.826	10	30	biogenic,in-vitro	JKEERL
O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc([O-])c(-c3nc4ccccc4o3)c2)c1[O-]	ZINC000001947780	554006007	/nfs/dbraw/zinc/00/60/07/554006007.db2.gz	YMCNBPHHUGOEJP-LQKURTRISA-N	-2	0	465.465	6.156	10	30		JKEERL
C=C(C)[C@@H]1CC[C@@H]2C(=CC[C@]3(C)[C@H]([C@H](C)CC/C=C(/C)C(=O)[O-])CC[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000005665354	554492653	/nfs/dbraw/zinc/49/26/53/554492653.db2.gz	JGNPDWQZTUZFHK-SZXOAKCDSA-N	-2	0	470.694	7.660	10	30		JKEERL
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000008436878	560208860	/nfs/dbraw/zinc/20/88/60/560208860.db2.gz	JCAIWDXKLCEQEO-ATPOGHATSA-N	-3	0	450.449	5.738	10	30	in-vitro	JKEERL
C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)[O-])[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)[O-]	ZINC000006040345	562936552	/nfs/dbraw/zinc/93/65/52/562936552.db2.gz	NXAZWYWJZDFISF-KXGBKNTBSA-N	-2	0	484.677	6.551	10	30	biogenic,in-vitro	JKEERL
CCCCCCCCCCOc1ccc(C(=O)c2cccc(C(=O)[O-])c2)cc1CCC(=O)[O-]	ZINC000036189754	563124138	/nfs/dbraw/zinc/12/41/38/563124138.db2.gz	CMMZAOHHIRUNGK-UHFFFAOYSA-N	-2	0	454.563	6.153	10	30		JKEERL
C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@H]1CC/C(C)=C/CO[P@@](=O)([O-])OP(=O)([O-])[O-]	ZINC000008436880	560208878	/nfs/dbraw/zinc/20/88/78/560208878.db2.gz	JCAIWDXKLCEQEO-HZEYQZKKSA-N	-3	0	450.449	5.738	10	30	in-vitro	JKEERL