smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2SC1=O	ZINC000169336638	206251562	/nfs/dbraw/zinc/25/15/62/206251562.db2.gz	UITULJJEGSEKSR-BXUZGUMPSA-N	-1	0	362.363	0.351	1	30		FCEFRM
C[C@@H]1O[C@H](Oc2ccc(C[N-]C(=S)OC#N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014613536	571715888	/nfs/dbraw/zinc/71/58/88/571715888.db2.gz	NYQKSLDPYVPTRT-PXSMZSCLSA-N	-1	0	354.384	0.176	1	30	endogenous,in-man	FCEFRM
CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1=O	ZINC000169337333	206251877	/nfs/dbraw/zinc/25/18/77/206251877.db2.gz	NXXMCMFFLATVTQ-BXKDBHETSA-N	-1	0	352.393	0.576	1	30		FCEFRM
CC1(C)S[C@@H]2[C@@H](NC(=O)CCON=C3CCCC3)C(=O)N2[C@H]1C(=O)[O-]	ZINC000029209138	204896770	/nfs/dbraw/zinc/89/67/70/204896770.db2.gz	ZJJWCWDQFPOFCH-SGMGOOAPSA-N	-1	0	369.443	0.955	1	30		FCEFRM
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100781454	204405059	/nfs/dbraw/zinc/40/50/59/204405059.db2.gz	MVTFVUOAPQNRRR-ATEXYWNASA-N	-1	0	364.394	0.222	1	30	endogenous,in-man	FCEFRM
CC(=O)NC[C@H]1CN(c2ccc(-n3nnc(/C=N/[O-])n3)c(F)c2)C(=O)O1	ZINC000028006403	204873269	/nfs/dbraw/zinc/87/32/69/204873269.db2.gz	DJILEMMXPGSESU-MJRCGYGRSA-N	-1	0	363.309	0.071	1	30		FCEFRM
CN1[C@@H]2[C@H](C(=O)[O-])C[C@H]1[C@@H](C#N)N1[C@@H](CO)c3c(O)ccc(O)c3C[C@@H]21	ZINC000049799785	221027680	/nfs/dbraw/zinc/02/76/80/221027680.db2.gz	VFHRYFGNNLUYOP-LYXPKGDXSA-N	-1	0	359.382	0.037	1	30		FCEFRM
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@H]1[C@H]3C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O	ZINC000100783258	571839534	/nfs/dbraw/zinc/83/95/34/571839534.db2.gz	PVXFGQIIGNNJHW-XVLVHSJPSA-N	-1	0	364.394	0.078	1	30	endogenous,in-man	FCEFRM
NC(=S)N/N=C(\CNC(=O)CCC(=O)[O-])c1ccc([N+](=O)[O-])cc1	ZINC000096910469	205885770	/nfs/dbraw/zinc/88/57/70/205885770.db2.gz	QFZNMVFZOBJIQX-MHWRWJLKSA-N	-1	0	353.360	0.113	1	30		FCEFRM
Cc1nc(N2CCN(Cc3ccccc3)CC2)c(C#N)c(=O)n1CC(=O)[O-]	ZINC000026724732	136153244	/nfs/dbraw/zinc/15/32/44/136153244.db2.gz	JPMIRLYNKPYGKE-UHFFFAOYSA-N	-1	0	367.409	0.830	1	30		FCEFRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@]12OC(=O)[C@](C)([C@@H]1[C@H]3C(=O)[O-])[C@@H](O)C[C@@H]2O	ZINC000100777097	571823328	/nfs/dbraw/zinc/82/33/28/571823328.db2.gz	QNHFLCWFHADENI-VHMNXECXSA-N	-1	0	364.394	0.078	1	30	endogenous,in-man	FCEFRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]12C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100778411	571827679	/nfs/dbraw/zinc/82/76/79/571827679.db2.gz	NAGWIYJMYLCZLH-QZEGPWQWSA-N	-1	0	364.394	0.078	1	30	endogenous,in-man	FCEFRM
O=C(C=Cc1ccc(O)c(O)c1)CC1(C(=O)[O-])C[C@@H](O)C(O)[C@H](O)C1	ZINC000059585760	291030768	/nfs/dbraw/zinc/03/07/68/291030768.db2.gz	QXDQMMAHIVXMBV-LGCGXITMSA-N	-1	0	352.339	0.018	1	30	biogenic,in-vitro	FCEFRM
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)([C@@H]4O[C@@H]4[C@H]1O)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100775019	571819831	/nfs/dbraw/zinc/81/98/31/571819831.db2.gz	GHWOQFZWXKNOMS-ADTJCUBZSA-N	-1	0	362.378	0.238	1	30	endogenous,in-man	FCEFRM
C=C1[C@H](O)[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100781400	207307990	/nfs/dbraw/zinc/30/79/90/207307990.db2.gz	SISDKGXXRJQNSE-RQQQLXCESA-N	-1	0	364.394	0.222	1	30	endogenous,in-man	FCEFRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@@]12C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)[O-]	ZINC000100778413	571827697	/nfs/dbraw/zinc/82/76/97/571827697.db2.gz	NAGWIYJMYLCZLH-RNLDIDCZSA-N	-1	0	364.394	0.078	1	30	endogenous,in-man	FCEFRM
N#Cc1c([N-]C(=O)c2ccc([N+](=O)[O-])o2)[n+]([O-])c2ccc(F)cc2[n+]1[O-]	ZINC000103147744	209246527	/nfs/dbraw/zinc/24/65/27/209246527.db2.gz	SFWJWYKGLCJOQI-UHFFFAOYSA-N	-1	0	359.229	0.871	1	30		FCEFRM
N#Cc1cccc(S(=O)(=O)N[C@H](CNC(=O)c2ccoc2)C(=O)[O-])c1	ZINC000042892369	208298126	/nfs/dbraw/zinc/29/81/26/208298126.db2.gz	BXTYXNDFGUQNMY-CYBMUJFWSA-N	-1	0	363.351	0.313	1	30		FCEFRM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCCCC[C@H](CS)C(=O)N1	ZINC000027213812	207927763	/nfs/dbraw/zinc/92/77/63/207927763.db2.gz	YNQXQNNKLCWMGX-NDBYEHHHSA-N	-1	0	358.460	0.418	1	30		FCEFRM
C[C@H]1CCCC(=O)C(O)=C([O-])C[C@H]2O[C@@H]2c2cc(O)cc(O)c2C(=O)O1	ZINC000035066368	208117971	/nfs/dbraw/zinc/11/79/71/208117971.db2.gz	TVTWZJGIBKNRLB-WRPUWGFISA-N	-1	0	364.350	0.724	1	30		FCEFRM
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(C[C@@H](O)[C@H]1O)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100783820	571840680	/nfs/dbraw/zinc/84/06/80/571840680.db2.gz	VDQMXBWLDLPSSR-AMIIONJOSA-N	-1	0	364.394	0.222	1	30	endogenous,in-man	FCEFRM
CN(CC(=O)[O-])S(=O)(=O)c1ccc2c(Cl)cnc(NC(=N)N)c2c1	ZINC000014960747	211106132	/nfs/dbraw/zinc/10/61/32/211106132.db2.gz	YSILPIWCDPHDRP-UHFFFAOYSA-N	-1	0	371.806	0.498	1	30		FCEFRM
C[C@H]1O[C@@H](Oc2ccc(C[N-]C(=S)OC#N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014613535	571715819	/nfs/dbraw/zinc/71/58/19/571715819.db2.gz	NYQKSLDPYVPTRT-HAAGFXOZSA-N	-1	0	354.384	0.176	1	30	endogenous,in-man	FCEFRM
C=C1C[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@@]12C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100778326	571827272	/nfs/dbraw/zinc/82/72/72/571827272.db2.gz	FKMJLJSSQHSAEF-IFUAKKJASA-N	-1	0	364.394	0.078	1	30	endogenous,in-man	FCEFRM
Cc1c(Cl)c(C#N)ccc1NS(=O)(=O)N1CC[C@@H](O)[C@H]1C(=O)[O-]	ZINC000028822691	211499309	/nfs/dbraw/zinc/49/93/09/211499309.db2.gz	NKZVQILFXGAMOQ-PWSUYJOCSA-N	-1	0	359.791	0.697	1	30		FCEFRM
C[C@@H](NS(=O)(=O)c1ccc2c(Cl)cnc(NC(=N)N)c2c1)C(=O)[O-]	ZINC000014960764	211106570	/nfs/dbraw/zinc/10/65/70/211106570.db2.gz	WCTDCNDFJVKKHF-ZCFIWIBFSA-N	-1	0	371.806	0.545	1	30		FCEFRM
C=CCNc1nc(N)nc2c1ncn2C[C@@H](CF)OC[P@@](=O)([O-])O	ZINC000071329446	210064101	/nfs/dbraw/zinc/06/41/01/210064101.db2.gz	CNCWSZLZMUZNIC-MRVPVSSYSA-N	-1	0	360.286	0.496	1	30		FCEFRM
C=C1[C@H](O)[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)[O-]	ZINC000100781404	222252684	/nfs/dbraw/zinc/25/26/84/222252684.db2.gz	SISDKGXXRJQNSE-AFOZSEDISA-N	-1	0	364.394	0.222	1	30	endogenous,in-man	FCEFRM
NC(=S)N/N=C(\COC(=O)CCC(=O)[O-])c1ccc([N+](=O)[O-])cc1	ZINC000096914175	222138927	/nfs/dbraw/zinc/13/89/27/222138927.db2.gz	VNXBTMDXSKKCLJ-XNTDXEJSSA-N	-1	0	354.344	0.540	1	30		FCEFRM
CC(NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])=C1C(=O)[N-]C(=O)NC1=O	ZINC000103235914	222327723	/nfs/dbraw/zinc/32/77/23/222327723.db2.gz	YPNISSULPQOIIC-PJQLUOCWSA-N	-1	0	350.247	0.273	1	30		FCEFRM
C=C1C[C@@]23C[C@]1(O)CC[C@H]2[C@]12OC(=O)[C@](C)(C[C@H](O)[C@H]1O)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100783822	571840654	/nfs/dbraw/zinc/84/06/54/571840654.db2.gz	VDQMXBWLDLPSSR-LXICMZEOSA-N	-1	0	364.394	0.222	1	30	endogenous,in-man	FCEFRM
C=C1C[C@]23C[C@H]1CC[C@@H]2[C@]12OC(=O)[C@](C)([C@@H]1[C@H]3C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O	ZINC000100783256	571839477	/nfs/dbraw/zinc/83/94/77/571839477.db2.gz	PVXFGQIIGNNJHW-XWMSHYDGSA-N	-1	0	364.394	0.078	1	30	endogenous,in-man	FCEFRM
CN1[C@@H]2[C@H](C(=O)[O-])C[C@H]1[C@H](C#N)N1[C@@H](CO)c3c(O)ccc(O)c3C[C@@H]21	ZINC000058500252	221120565	/nfs/dbraw/zinc/12/05/65/221120565.db2.gz	VFHRYFGNNLUYOP-GSUDJIOBSA-N	-1	0	359.382	0.037	1	30		FCEFRM
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000085506947	291026753	/nfs/dbraw/zinc/02/67/53/291026753.db2.gz	WZRRJZYYGOOHRC-GACNJHSUSA-N	-1	0	364.394	0.222	1	30	biogenic,in-vitro	FCEFRM
CNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)C(=O)NO	ZINC000013439907	220067626	/nfs/dbraw/zinc/06/76/26/220067626.db2.gz	UOBVGDSSMCMKCH-INIZCTEOSA-N	-1	0	371.393	0.544	1	30		FCEFRM
O=C([O-])CN1NCCC[C@H](NC(=O)[C@@H](S)Cc2ccccc2)C1=O	ZINC000026178709	220507710	/nfs/dbraw/zinc/50/77/10/220507710.db2.gz	IXIRWVIYLLRFNN-STQMWFEESA-N	-1	0	351.428	0.224	1	30		FCEFRM
CC(/C=C/[C@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000040974922	220926276	/nfs/dbraw/zinc/92/62/76/220926276.db2.gz	XNBDZOXOKOVLHC-DAOOZTMBSA-N	-1	0	351.399	0.727	1	30		FCEFRM
CC(/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C/C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000066079829	221240514	/nfs/dbraw/zinc/24/05/14/221240514.db2.gz	XNBDZOXOKOVLHC-VPRKZCPZSA-N	-1	0	351.399	0.727	1	30		FCEFRM
C=C1[C@H](O)[C@@]23C[C@]1(O)CC[C@H]2[C@@]12C[C@@H](O)C[C@@](C)(C(=O)O1)[C@@H]2[C@H]3C(=O)[O-]	ZINC000100781459	222252790	/nfs/dbraw/zinc/25/27/90/222252790.db2.gz	MVTFVUOAPQNRRR-NRRISACNSA-N	-1	0	364.394	0.222	1	30	endogenous,in-man	FCEFRM
C[C@H]1O[C@H](Oc2ccc(C[N-]C(=S)OC#N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014613537	571715813	/nfs/dbraw/zinc/71/58/13/571715813.db2.gz	NYQKSLDPYVPTRT-YRSIJOKUSA-N	-1	0	354.384	0.176	1	30	endogenous,in-man	FCEFRM
C=C1C[C@]23C[C@H]1[C@@H](O)C[C@@H]2[C@]12OC(=O)[C@](C)([C@H]1[C@H]3C(=O)[O-])[C@@H](O)C[C@@H]2O	ZINC000100777103	571823319	/nfs/dbraw/zinc/82/33/19/571823319.db2.gz	QNHFLCWFHADENI-SXNDMBADSA-N	-1	0	364.394	0.078	1	30	endogenous,in-man	FCEFRM
C#C[C@H](CC(=O)[O-])NC(=O)CN1CCC[C@@H](CCc2ccnc(N)c2)C1=O	ZINC000029559805	220609335	/nfs/dbraw/zinc/60/93/35/220609335.db2.gz	KRMFBDFPPIORKF-LSDHHAIUSA-N	-1	0	372.425	0.428	1	30		FCEFRM
COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccccn2)cc1	ZINC000013764115	220093235	/nfs/dbraw/zinc/09/32/35/220093235.db2.gz	UXDZMTSLDSZFSG-UHFFFAOYSA-N	-1	0	351.384	0.787	1	30		FCEFRM
N=C(N)Nc1ncc(Cl)c2ccc(S(=O)(=O)NCC(=O)[O-])cc21	ZINC000014960736	220136523	/nfs/dbraw/zinc/13/65/23/220136523.db2.gz	NDLXLLJSLDEOHD-UHFFFAOYSA-N	-1	0	357.779	0.156	1	30		FCEFRM
C[C@@H]1O[C@@H](Oc2ccc(C[N-]C(=S)OC#N)cc2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014613534	571715695	/nfs/dbraw/zinc/71/56/95/571715695.db2.gz	NYQKSLDPYVPTRT-DRLPCLEQSA-N	-1	0	354.384	0.176	1	30	endogenous,in-man	FCEFRM
CC(/C=C/[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(=O)N[C@H](CO)C(=O)[O-]	ZINC000040974928	220925749	/nfs/dbraw/zinc/92/57/49/220925749.db2.gz	XNBDZOXOKOVLHC-QWIIXVRRSA-N	-1	0	351.399	0.727	1	30		FCEFRM
C=C1C[C@]23C[C@H]1C[C@@H](O)[C@@H]2[C@@]12C[C@@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@H]3C(=O)[O-]	ZINC000100778329	571827267	/nfs/dbraw/zinc/82/72/67/571827267.db2.gz	FKMJLJSSQHSAEF-SIWRIVCISA-N	-1	0	364.394	0.078	1	30	endogenous,in-man	FCEFRM