smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])COc1ccc(/C=N\c2ccc(Cl)c(C(=O)[O-])c2)cc1Cl	ZINC000408846097	263500486	/nfs/dbraw/zinc/50/04/86/263500486.db2.gz	OQRHMWSSIAJGBF-GXHLCREISA-N	-2	0	368.172	3.906	40	30		FHEBRL
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OP(=O)([O-])[O-]	ZINC000004025814	571293031	/nfs/dbraw/zinc/29/30/31/571293031.db2.gz	NWJXKHVJFGAOMY-DYKIIFRCSA-N	-2	0	368.410	3.996	40	30		FHEBRL
C[C@H](CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)[O-])=CC(=O)C[C@@H]12)CC(=O)[O-]	ZINC000253389960	524226105	/nfs/dbraw/zinc/22/61/05/524226105.db2.gz	XKXZAYIPFRBKHT-VFSPXGQHSA-N	-2	0	350.455	3.920	40	30	biogenic,in-vitro	FHEBRL
C[C@H](CC[C@@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)[O-])=CC(=O)C[C@@H]21)CC(=O)[O-]	ZINC000067913342	560049335	/nfs/dbraw/zinc/04/93/35/560049335.db2.gz	XKXZAYIPFRBKHT-JOXYBWGKSA-N	-2	0	350.455	3.920	40	30	biogenic,in-vitro	FHEBRL
C[C@H](CC[C@]1(C)[C@H]2CC(=O)C=C(C(=O)[O-])[C@]2(C)CC[C@@H]1C)CC(=O)[O-]	ZINC000067913340	560049340	/nfs/dbraw/zinc/04/93/40/560049340.db2.gz	XKXZAYIPFRBKHT-MOYALWNFSA-N	-2	0	350.455	3.920	40	30	biogenic,in-vitro	FHEBRL
O=C([O-])c1cc2c(cc1/C=C/C(=O)c1cc(Cl)ccc1[O-])OCOC2	ZINC000005749437	204223633	/nfs/dbraw/zinc/22/36/33/204223633.db2.gz	QAUAUXDGBFLDNC-HNQUOIGGSA-N	-2	0	360.749	3.506	40	30		FHEBRL
O=C([O-])c1ccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])cc1	ZINC000409093850	570721164	/nfs/dbraw/zinc/72/11/64/570721164.db2.gz	AXVKWSTUNDQXRM-FRKPEAEDSA-N	-2	0	365.139	3.512	40	30		FHEBRL
C=CCc1cc(/C=N/c2ccccc2[S-])cc(OC)c1OCC(=O)[O-]	ZINC000059302658	571090031	/nfs/dbraw/zinc/09/00/31/571090031.db2.gz	JELGCWJQHKAJCG-RGVLZGJSSA-N	-2	0	357.431	3.926	40	30		FHEBRL
C[C@H](CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)[O-])=CC(=O)C[C@H]21)CC(=O)[O-]	ZINC000253389959	524226389	/nfs/dbraw/zinc/22/63/89/524226389.db2.gz	XKXZAYIPFRBKHT-NFLGQJIJSA-N	-2	0	350.455	3.920	40	30	biogenic,in-vitro	FHEBRL
O=C([O-])COc1ccc(/C=N/c2ccc(C(=O)[O-])c(Cl)c2)cc1Cl	ZINC000059248599	571088506	/nfs/dbraw/zinc/08/85/06/571088506.db2.gz	KLTCNCLXZUZHID-FBCYGCLPSA-N	-2	0	368.172	3.906	40	30		FHEBRL
O=C([O-])c1cccc(/N=C/c2cc([N+](=O)[O-])cc(Br)c2[O-])c1	ZINC000003150723	571345090	/nfs/dbraw/zinc/34/50/90/571345090.db2.gz	JTSYFULOLKUMQS-FRKPEAEDSA-N	-2	0	365.139	3.512	40	30		FHEBRL
O=C([O-])c1ccccc1/N=C/c1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000003152852	206957923	/nfs/dbraw/zinc/95/79/23/206957923.db2.gz	OMWYFMYSTUOHIW-FRKPEAEDSA-N	-2	0	365.139	3.512	40	30		FHEBRL
O=C([O-])c1cccc(/N=C/c2cc(Br)cc([N+](=O)[O-])c2[O-])c1	ZINC000409095033	263525709	/nfs/dbraw/zinc/52/57/09/263525709.db2.gz	GLKBHVQCUYYINN-FRKPEAEDSA-N	-2	0	365.139	3.512	40	30		FHEBRL
Cc1cc(/C=N/c2ccco2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059249408	571088912	/nfs/dbraw/zinc/08/89/12/571088912.db2.gz	DJIQKSHWNNAKAO-KEBDBYFISA-N	-2	0	352.346	3.834	40	30		FHEBRL
O=C([O-])/C=C/CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C/C=C/C(=O)[O-]	ZINC000100501764	209214237	/nfs/dbraw/zinc/21/42/37/209214237.db2.gz	LQUXWEIKFSHPIX-ZPUQHVIOSA-N	-2	0	370.192	3.589	40	30		FHEBRL
C[C@H](CC[C@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)[O-])=CC(=O)C[C@@H]21)CC(=O)[O-]	ZINC000253389957	524227055	/nfs/dbraw/zinc/22/70/55/524227055.db2.gz	XKXZAYIPFRBKHT-LPBFPZLJSA-N	-2	0	350.455	3.920	40	30	biogenic,in-vitro	FHEBRL
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2OP(=O)([O-])[O-]	ZINC000118918376	210244878	/nfs/dbraw/zinc/24/48/78/210244878.db2.gz	NWJXKHVJFGAOMY-KZYORJDKSA-N	-2	0	368.410	3.996	40	30		FHEBRL
C[C@H](CC[C@]1(C)[C@H]2CC(=O)C=C(C(=O)[O-])[C@@]2(C)CC[C@@H]1C)CC(=O)[O-]	ZINC000014619168	220128091	/nfs/dbraw/zinc/12/80/91/220128091.db2.gz	XKXZAYIPFRBKHT-MAUOSDCHSA-N	-2	0	350.455	3.920	40	30	biogenic,in-vitro	FHEBRL
C[C@H](CC[C@]1(C)[C@H](C)CC[C@]2(C)C(C(=O)[O-])=CC(=O)C[C@H]12)CC(=O)[O-]	ZINC000253389958	524227121	/nfs/dbraw/zinc/22/71/21/524227121.db2.gz	XKXZAYIPFRBKHT-NDWFYLRSSA-N	-2	0	350.455	3.920	40	30	biogenic,in-vitro	FHEBRL
Cc1cc(/C=N/c2cccnc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000059248829	571088491	/nfs/dbraw/zinc/08/84/91/571088491.db2.gz	OIERNQJDBAOWHE-LSHDLFTRSA-N	-2	0	363.373	3.636	40	30		FHEBRL
O=C([O-])COc1ccc(/C=N/c2cc(C(=O)[O-])ccc2Cl)cc1Cl	ZINC000408859337	570693306	/nfs/dbraw/zinc/69/33/06/570693306.db2.gz	VXOHPWISIFSGIZ-FBCYGCLPSA-N	-2	0	368.172	3.906	40	30		FHEBRL
CCn1c2ccccc2c([O-])c(/C(C)=N/c2cccc(C(=O)[O-])c2)c1=O	ZINC000101161098	222264044	/nfs/dbraw/zinc/26/40/44/222264044.db2.gz	QJSQCJIOMAPRFG-CIAFOILYSA-N	-2	0	350.374	3.566	40	30		FHEBRL
C[C@H](CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C(=O)[O-])=CC(=O)C[C@@H]21)CC(=O)[O-]	ZINC000067913338	221303653	/nfs/dbraw/zinc/30/36/53/221303653.db2.gz	XKXZAYIPFRBKHT-YIPSCSJGSA-N	-2	0	350.455	3.920	40	30	biogenic,in-vitro	FHEBRL