smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=NNc1nnc(SCC(=O)Nc2nnc(SCc3ccccc3Cl)s2)[n-]1)c1ccccc1	ZINC000103566312	555450415	/nfs/dbraw/zinc/45/04/15/555450415.db2.gz	DBXJOSBWVGZBAQ-MXAYSNPKSA-N	-1	1	531.092	5.169	10	30		KKEEMM
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@](=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)C[C@H]1OC)OC	ZINC000044351614	562654770	/nfs/dbraw/zinc/65/47/70/562654770.db2.gz	NRLLDDPUQZQEDV-MWJQJBPESA-N	-1	1	598.755	5.283	10	30		KKEEMM
CO[C@@H](C)[C@H]1C[C@H](C)[C@H]([C@@H](C)/C=C/[C@@H]2CC[C@@H](C)[C@H](/C(=C/[C@H]3CCC[C@@H](C)[C@@H]3[C@H](C)C([O-])=C3C(=O)COC3=O)CO)O2)O1	ZINC000169292495	562852030	/nfs/dbraw/zinc/85/20/30/562852030.db2.gz	BJUFZCRLMQPLMO-RHKPWOOXSA-N	-1	1	602.809	5.736	10	30	in-man	KKEEMM
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	574412570	/nfs/dbraw/zinc/41/25/70/574412570.db2.gz	QDKLRKZQSOQWJQ-UTFALEKPSA-N	-1	1	602.812	8.915	10	30	endogenous,in-man	KKEEMM
C=C(C)[C@H](CC=C(C)C)Cc1c([O-])c(CC=C(C)C)c(O)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O	ZINC000111956906	291891169	/nfs/dbraw/zinc/89/11/69/291891169.db2.gz	AMIPWEKLJVRITL-XRRXVPKJSA-N	-1	1	508.611	5.786	10	30	biogenic	KKEEMM
COc1cc(O)c([C@H]2C[C@H](c3ccccc3)Oc3c(OC)c(O)cc(OC)c32)c([O-])c1C(=O)/C=C/c1ccccc1	ZINC000096023616	553723087	/nfs/dbraw/zinc/72/30/87/553723087.db2.gz	WVQIVIOAVUCHLU-INGXWZIVSA-N	-1	1	554.595	6.381	10	30	biogenic	KKEEMM
[O-][n+]1ccc(C[C@@H](c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1	ZINC000014128291	561736934	/nfs/dbraw/zinc/73/69/34/561736934.db2.gz	VIOWRSXFEPSZFI-KRWDZBQOSA-N	-1	1	573.383	6.210	10	30	in-vivo	KKEEMM
[O-][n+]1ccc(C[C@H](c2ccc(C([O-])(C(F)(F)F)C(F)(F)F)cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cc1	ZINC000014128290	561736967	/nfs/dbraw/zinc/73/69/67/561736967.db2.gz	VIOWRSXFEPSZFI-QGZVFWFLSA-N	-1	1	573.383	6.210	10	30	in-vivo	KKEEMM
Cc1cc(SC2=C([O-])C[C@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O	ZINC000100986600	562808614	/nfs/dbraw/zinc/80/86/14/562808614.db2.gz	KSQJIALCVBOYIN-MUUNZHRXSA-N	-1	1	531.740	6.500	10	30		KKEEMM
O=C(CC/C(=N/[O-])[C@@H](C(=O)c1ccc(Br)cc1)c1ccccc1)Nc1ccc(Cl)c(Cl)c1	ZINC000105538810	571407374	/nfs/dbraw/zinc/40/73/74/571407374.db2.gz	ANQWRVUXGDCDIT-ZYPBBJIESA-N	-1	1	534.237	6.972	10	30		KKEEMM
O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000103557940	555446795	/nfs/dbraw/zinc/44/67/95/555446795.db2.gz	HRORVQMIXFKKJB-HXUWFJFHSA-N	-1	1	547.283	6.159	10	30		KKEEMM
COc1ccc(CNC(=O)CSc2nnc(NN=Cc3ccccc3OCc3cccc(Br)c3)[n-]2)cc1	ZINC000103566238	555450428	/nfs/dbraw/zinc/45/04/28/555450428.db2.gz	PEPDVTJQDXOKSA-WKULSOCRSA-N	-1	1	581.496	5.009	10	30		KKEEMM
Cc1ccc(S(=O)(=O)Nc2ccccc2/N=C/c2c3c(cc(Br)c2[O-])oc2c3CCCC2)cc1	ZINC000000972518	551590900	/nfs/dbraw/zinc/59/09/00/551590900.db2.gz	KHUBKDHCJFMHDC-RWPZCVJISA-N	-1	1	539.451	6.640	10	30		KKEEMM
C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCCC([O-])(C(F)(F)F)C(F)(F)F	ZINC000038791617	562072314	/nfs/dbraw/zinc/07/23/14/562072314.db2.gz	UYSBDEYGNDFSLX-CSWVGKENSA-N	-1	1	508.587	7.819	10	30		KKEEMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccccc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1NS(C)(=O)=O	ZINC000100986602	562808594	/nfs/dbraw/zinc/80/85/94/562808594.db2.gz	KSQJIALCVBOYIN-NDEPHWFRSA-N	-1	1	531.740	6.500	10	30		KKEEMM
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	574412582	/nfs/dbraw/zinc/41/25/82/574412582.db2.gz	QDKLRKZQSOQWJQ-JGWHSXGBSA-N	-1	1	602.812	8.915	10	30	endogenous,in-man	KKEEMM
Brc1cccc(COc2ccccc2C=NNc2nnc(SCc3cccc(Br)c3)[n-]2)c1	ZINC000103566230	555450488	/nfs/dbraw/zinc/45/04/88/555450488.db2.gz	ZIFUWZFSXKPICY-LGJNPRDNSA-N	-1	1	573.314	6.647	10	30		KKEEMM
COc1cc(/C=C2/S/C(=N\Cc3ccccc3)N(Cc3ccccc3)C2=O)c(Br)c(Br)c1[O-]	ZINC000100322956	554306936	/nfs/dbraw/zinc/30/69/36/554306936.db2.gz	UANSBQHOEUOQET-GDXAUCSSSA-N	-1	1	588.321	6.599	10	30		KKEEMM
Cc1cc(SC2=C([O-])C[C@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1	ZINC000027980841	561891573	/nfs/dbraw/zinc/89/15/73/561891573.db2.gz	SNWDYAOJLGWYOI-MGBGTMOVSA-N	-1	1	628.784	7.741	10	30		KKEEMM
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	562655182	/nfs/dbraw/zinc/65/51/82/562655182.db2.gz	QDKLRKZQSOQWJQ-LPEHXNHASA-N	-1	1	602.812	8.915	10	30	endogenous,in-man	KKEEMM
CCCCOC([O-])=NS(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1	ZINC000003946073	552423468	/nfs/dbraw/zinc/42/34/68/552423468.db2.gz	MLGCITBDCGSKQS-UHFFFAOYSA-N	-1	1	562.736	6.698	10	30		KKEEMM
CCCCOC(=O)[N-]S(=O)(=O)c1ccc(CCC)cc1-c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1	ZINC000003946073	552423471	/nfs/dbraw/zinc/42/34/71/552423471.db2.gz	MLGCITBDCGSKQS-UHFFFAOYSA-N	-1	1	562.736	6.698	10	30		KKEEMM
Cc1cc(SC2=C([O-])C[C@@](CCc3ccc(O)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1OS(=O)(=O)c1ccc(F)cc1	ZINC000038155923	562068250	/nfs/dbraw/zinc/06/82/50/562068250.db2.gz	SNWDYAOJLGWYOI-XIFFEERXSA-N	-1	1	628.784	7.741	10	30		KKEEMM
O=C(CC/C(=N/[O-])[C@H](C(=O)c1ccc(Br)cc1)c1ccccc1)Nc1ccc(Cl)c(Cl)c1	ZINC000105538815	571407379	/nfs/dbraw/zinc/40/73/79/571407379.db2.gz	ANQWRVUXGDCDIT-WEHFJGPMSA-N	-1	1	534.237	6.972	10	30		KKEEMM
CC(C)=CCC/C(C)=C/Cc1c([O-])c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](CC=C(C)C)(C3=O)[C@@]14O2	ZINC000140702530	291910177	/nfs/dbraw/zinc/91/01/77/291910177.db2.gz	BYSLEZZCJZXNQG-FZHSXGHWSA-N	-1	1	600.796	8.205	10	30	biogenic	KKEEMM
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	553723431	/nfs/dbraw/zinc/72/34/31/553723431.db2.gz	VXTGJTRCSRGQGL-INGXWZIVSA-N	-1	1	554.595	6.381	10	30	biogenic	KKEEMM
CCCCOC([O-])=NS(=O)(=O)c1ccc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1	ZINC000003981034	561692389	/nfs/dbraw/zinc/69/23/89/561692389.db2.gz	SRCIRAKBWHTYIX-UHFFFAOYSA-N	-1	1	640.806	7.345	10	30		KKEEMM
CCCCOC(=O)[N-]S(=O)(=O)c1ccc(Cc2cccc(OC)c2)cc1-c1ccc(Cn2c(CC)nc3c2nc(C)cc3C)cc1	ZINC000003981034	561692390	/nfs/dbraw/zinc/69/23/90/561692390.db2.gz	SRCIRAKBWHTYIX-UHFFFAOYSA-N	-1	1	640.806	7.345	10	30		KKEEMM
C=CC(C)(C)c1c(OC(C)=O)cc2oc3c(cc(OC(C)=O)c(OC(C)=O)c3CC=C(C)C)c([O-])c-2c1=O	ZINC000096023633	553723126	/nfs/dbraw/zinc/72/31/26/553723126.db2.gz	SCQWPTRMONKXIH-UHFFFAOYSA-N	-1	1	522.550	5.400	10	30		KKEEMM
C=CC(C)(C)c1c([O-])c2c(cc1OC(C)=O)oc1c(cc(OC(C)=O)c(OC(C)=O)c1CC=C(C)C)c2=O	ZINC000096023633	553723128	/nfs/dbraw/zinc/72/31/28/553723128.db2.gz	SCQWPTRMONKXIH-UHFFFAOYSA-N	-1	1	522.550	5.400	10	30		KKEEMM
O=C(C1=C([O-])C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(Br)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000103557944	555446853	/nfs/dbraw/zinc/44/68/53/555446853.db2.gz	HRORVQMIXFKKJB-FQEVSTJZSA-N	-1	1	547.283	6.159	10	30		KKEEMM