smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(CCO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000003921098	561685801	/nfs/dbraw/zinc/68/58/01/561685801.db2.gz	RGVRUQHYQSORBY-JIGXQNLBSA-N	0	3	529.542	0.822	1	10	investigational	KCCFHN
CC(=O)[C@]1(O)Cc2c([O-])c3c(c(O)c2[C@@H](O[C@H]2C[C@H](O)[C@H](O[C@H]4C[C@H]([NH3+])[C@H](O)[C@H](C)O4)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003935602	561688351	/nfs/dbraw/zinc/68/83/51/561688351.db2.gz	OUWOTNBXHUAMTE-NIHSVNCUSA-N	0	3	627.643	0.901	1	10		KCCFHN
CC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H](O)[C@H](O[C@H]4C[C@H]([NH3+])[C@H](O)[C@H](C)O4)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000003935602	561688350	/nfs/dbraw/zinc/68/83/50/561688350.db2.gz	OUWOTNBXHUAMTE-NIHSVNCUSA-N	0	3	627.643	0.901	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000005049212	552492739	/nfs/dbraw/zinc/49/27/39/552492739.db2.gz	AOJJSUZBOXZQNB-ZOBHBINKSA-N	0	3	543.525	0.001	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1	ZINC000005049213	552492672	/nfs/dbraw/zinc/49/26/72/552492672.db2.gz	AOJJSUZBOXZQNB-GPUIEZTRSA-N	0	3	543.525	0.001	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1	ZINC000005049215	552492754	/nfs/dbraw/zinc/49/27/54/552492754.db2.gz	AOJJSUZBOXZQNB-XITUYBAUSA-N	0	3	543.525	0.001	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000005049216	552492669	/nfs/dbraw/zinc/49/26/69/552492669.db2.gz	AOJJSUZBOXZQNB-SHGQPOSGSA-N	0	3	543.525	0.001	1	10	aggregator	KCCFHN
COc1cccc2c1C(=N)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000005706502	561697606	/nfs/dbraw/zinc/69/76/06/561697606.db2.gz	UNNWAMSRSUVXCZ-JVKIAYCQSA-N	0	3	542.541	0.186	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000025964804	553814524	/nfs/dbraw/zinc/81/45/24/553814524.db2.gz	AOJJSUZBOXZQNB-DCMXKMLTSA-N	0	3	543.525	0.001	1	10		KCCFHN
CNC(=O)OC[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000026400281	561788105	/nfs/dbraw/zinc/78/81/05/561788105.db2.gz	RJWHDGGGUAMROR-NDABMXGOSA-N	0	3	542.541	0.787	1	10		KCCFHN
CCCNC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000026401609	561788486	/nfs/dbraw/zinc/78/84/86/561788486.db2.gz	BGXFXMHZHHOSOU-NIPSZUJDSA-N	0	3	540.569	0.958	1	10		KCCFHN
O=C(CCN1CCN(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCN(CCO)CC3)cc1C2=O	ZINC000026970661	561830299	/nfs/dbraw/zinc/83/02/99/561830299.db2.gz	HEAAAMYGHSPRHM-UHFFFAOYSA-N	0	3	606.724	0.339	1	10		KCCFHN
C[C@H](N)C(=O)NCCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCNC(=O)[C@H](C)N)cc1C2=O	ZINC000040860984	562080700	/nfs/dbraw/zinc/08/07/00/562080700.db2.gz	JDMOZUMYYLCUEW-KBPBESRZSA-N	0	3	522.562	0.046	1	10		KCCFHN
CC(C)C[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H](N)CC(C)C)cc1C2=O	ZINC000043799477	562650865	/nfs/dbraw/zinc/65/08/65/562650865.db2.gz	FMIKNZPCJDBVEE-UIOOFZCWSA-N	0	3	606.724	0.901	1	10		KCCFHN
CC(C)C[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)NCCNC(=O)[C@@H]([NH3+])CC(C)C)cc1C2=O	ZINC000043799477	562650864	/nfs/dbraw/zinc/65/08/64/562650864.db2.gz	FMIKNZPCJDBVEE-UIOOFZCWSA-N	0	3	606.724	0.901	1	10		KCCFHN
CC(C)C[C@H](N)C(=O)NCCNC(=O)c1ccc2c(c1)C(=O)c1cc(C(=O)NCCNC(=O)[C@@H](N)CC(C)C)ccc1C2=O	ZINC000044351536	562654737	/nfs/dbraw/zinc/65/47/37/562654737.db2.gz	LNZTYEDKYGXILC-UIOOFZCWSA-N	0	3	606.724	0.901	1	10		KCCFHN
CC(C)[C@H](N)C(=O)NCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CNC(=O)[C@@H](N)C(C)C)cc1C2=O	ZINC000044406316	562656836	/nfs/dbraw/zinc/65/68/36/562656836.db2.gz	FMNQZFNPAISLBL-ZEQRLZLVSA-N	0	3	550.616	0.538	1	10		KCCFHN
COC(=O)[C@H](CCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O)OC(C)=O	ZINC000049772073	562678540	/nfs/dbraw/zinc/67/85/40/562678540.db2.gz	CYTBCWAGJBRVIT-OGTWPAHCSA-N	0	3	715.705	0.517	1	10		KCCFHN
COC(=O)[C@H](CCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O)OC(C)=O	ZINC000049772073	562678539	/nfs/dbraw/zinc/67/85/39/562678539.db2.gz	CYTBCWAGJBRVIT-OGTWPAHCSA-N	0	3	715.705	0.517	1	10		KCCFHN
COC(=O)[C@H](CCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O)OC(C)=O	ZINC000049772074	562678572	/nfs/dbraw/zinc/67/85/72/562678572.db2.gz	CYTBCWAGJBRVIT-KBBAACOBSA-N	0	3	715.705	0.517	1	10		KCCFHN
COC(=O)[C@H](CCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O)OC(C)=O	ZINC000049772074	562678571	/nfs/dbraw/zinc/67/85/71/562678571.db2.gz	CYTBCWAGJBRVIT-KBBAACOBSA-N	0	3	715.705	0.517	1	10		KCCFHN
COC(=O)[C@H](CCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O)OC(C)=O	ZINC000049772075	562678532	/nfs/dbraw/zinc/67/85/32/562678532.db2.gz	CYTBCWAGJBRVIT-YGARBPFHSA-N	0	3	715.705	0.517	1	10		KCCFHN
COC(=O)[C@H](CCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O)OC(C)=O	ZINC000049772075	562678531	/nfs/dbraw/zinc/67/85/31/562678531.db2.gz	CYTBCWAGJBRVIT-YGARBPFHSA-N	0	3	715.705	0.517	1	10		KCCFHN
COC(=O)[C@H](CCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(C)=O	ZINC000049772076	562678535	/nfs/dbraw/zinc/67/85/35/562678535.db2.gz	CYTBCWAGJBRVIT-JUYBOVGMSA-N	0	3	715.705	0.517	1	10		KCCFHN
COC(=O)[C@H](CCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(C)=O	ZINC000049772076	562678534	/nfs/dbraw/zinc/67/85/34/562678534.db2.gz	CYTBCWAGJBRVIT-JUYBOVGMSA-N	0	3	715.705	0.517	1	10		KCCFHN
COC(=O)CCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	ZINC000049814045	562686761	/nfs/dbraw/zinc/68/67/61/562686761.db2.gz	XNZFIWMKYDAKEB-ZSPGVJAHSA-N	0	3	657.669	0.976	1	10		KCCFHN
COC(=O)CCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	ZINC000049814045	562686760	/nfs/dbraw/zinc/68/67/60/562686760.db2.gz	XNZFIWMKYDAKEB-ZSPGVJAHSA-N	0	3	657.669	0.976	1	10		KCCFHN
COC(=O)CCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O	ZINC000049814048	562686758	/nfs/dbraw/zinc/68/67/58/562686758.db2.gz	XNZFIWMKYDAKEB-KFNNKYEMSA-N	0	3	657.669	0.976	1	10		KCCFHN
COC(=O)CCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O	ZINC000049814048	562686757	/nfs/dbraw/zinc/68/67/57/562686757.db2.gz	XNZFIWMKYDAKEB-KFNNKYEMSA-N	0	3	657.669	0.976	1	10		KCCFHN
COC(=O)CCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O	ZINC000049814050	562686767	/nfs/dbraw/zinc/68/67/67/562686767.db2.gz	XNZFIWMKYDAKEB-YDUNHXELSA-N	0	3	657.669	0.976	1	10		KCCFHN
COC(=O)CCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O	ZINC000049814050	562686766	/nfs/dbraw/zinc/68/67/66/562686766.db2.gz	XNZFIWMKYDAKEB-YDUNHXELSA-N	0	3	657.669	0.976	1	10		KCCFHN
COC(=O)CCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O	ZINC000049814052	562686747	/nfs/dbraw/zinc/68/67/47/562686747.db2.gz	XNZFIWMKYDAKEB-YFNQOYAWSA-N	0	3	657.669	0.976	1	10		KCCFHN
COC(=O)CCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O	ZINC000049814052	562686746	/nfs/dbraw/zinc/68/67/46/562686746.db2.gz	XNZFIWMKYDAKEB-YFNQOYAWSA-N	0	3	657.669	0.976	1	10		KCCFHN
CCc1c(OC)cc(O[C@@H]2O[C@H](CO)[C@](O)(CCc3ccnc(N)c3)[C@H](O)[C@H]2O)c2c1C(=O)c1cc(C)c(CNC(=[NH2+])NC)c([O-])c1C2=O	ZINC000085568866	565144143	/nfs/dbraw/zinc/14/41/43/565144143.db2.gz	OCDPPGOKOROYHM-KLISTDSISA-N	0	3	679.727	0.450	1	10	biogenic,in-vitro	KCCFHN
CNC(=[NH2+])N[C@H]1CCCc2cc3c(c([O-])c21)C(=O)c1c(O[C@@H]2O[C@H](CO)[C@](O)(CCc4ccnc(N)c4)[C@H](O)[C@H]2O)cc(OC)cc1C3=O	ZINC000085568873	291657864	/nfs/dbraw/zinc/65/78/64/291657864.db2.gz	YJXGAXCCDIALKP-XOSCCYTLSA-N	0	3	677.711	0.456	1	10	biogenic,in-vitro	KCCFHN
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CC3(c4ccc(N)nc4)CC[NH2+]CC3)cc([O-])c1C2=O	ZINC000085568968	565144495	/nfs/dbraw/zinc/14/44/95/565144495.db2.gz	IRRJHHUYCOZXCS-SVRKAYTQSA-N	0	3	621.643	0.196	1	10	biogenic,in-vitro	KCCFHN
CC(=O)CNC1CCC(CC2C=C3C(=O)c4cccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4C(=O)C3=C(O)C2)CC1	ZINC000085592429	291647235	/nfs/dbraw/zinc/64/72/35/291647235.db2.gz	XDGYGUPRKOVIGN-QZUVTXCXSA-N	0	3	571.623	0.986	1	10	biogenic,in-vitro	KCCFHN
CC(=O)Oc1cc(CO)c2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CC[NH2+]CC3)c([O-])c1C2=O	ZINC000085593449	560065111	/nfs/dbraw/zinc/06/51/11/560065111.db2.gz	BQXVWGLDYRBGGM-MZZQEWAYSA-N	0	3	557.552	0.259	1	10	biogenic,in-vitro	KCCFHN
CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CC[NH2+]CC3)c([O-])c1C2=O	ZINC000085593495	291650190	/nfs/dbraw/zinc/65/01/90/291650190.db2.gz	XNSGZADXNXEWHT-FMVFFRGTSA-N	0	3	527.526	0.766	1	10	biogenic,in-vitro	KCCFHN
COC(=O)[C@H](CCOCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O)OC(C)=O	ZINC000095606324	562782013	/nfs/dbraw/zinc/78/20/13/562782013.db2.gz	KTZAVFVXNANOTG-VTWZVSIXSA-N	0	3	759.758	0.534	1	10		KCCFHN
COC(=O)[C@H](CCOCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O)OC(C)=O	ZINC000095606325	562782019	/nfs/dbraw/zinc/78/20/19/562782019.db2.gz	KTZAVFVXNANOTG-FNVBZEIRSA-N	0	3	759.758	0.534	1	10		KCCFHN
COC(=O)[C@H](CCOCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O)OC(C)=O	ZINC000095606326	562782025	/nfs/dbraw/zinc/78/20/25/562782025.db2.gz	KTZAVFVXNANOTG-NYAAIBODSA-N	0	3	759.758	0.534	1	10		KCCFHN
COC(=O)[C@H](CCOCCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(C)=O	ZINC000095606327	562782007	/nfs/dbraw/zinc/78/20/07/562782007.db2.gz	KTZAVFVXNANOTG-MRRPCLHWSA-N	0	3	759.758	0.534	1	10		KCCFHN
COC(=O)[C@H](CCOCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O)OC(C)=O	ZINC000095612656	562785688	/nfs/dbraw/zinc/78/56/88/562785688.db2.gz	FDWGHJXFYPKPHO-ADBXUDJVSA-N	0	3	745.731	0.144	1	10		KCCFHN
COC(=O)[C@H](CCOCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O)OC(C)=O	ZINC000095612657	562785694	/nfs/dbraw/zinc/78/56/94/562785694.db2.gz	FDWGHJXFYPKPHO-KMFFYMDBSA-N	0	3	745.731	0.144	1	10		KCCFHN
COC(=O)[C@H](CCOCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O)OC(C)=O	ZINC000095612658	562785752	/nfs/dbraw/zinc/78/57/52/562785752.db2.gz	FDWGHJXFYPKPHO-XCEONBSKSA-N	0	3	745.731	0.144	1	10		KCCFHN
COC(=O)[C@H](CCOCC[NH2+][C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O)OC(C)=O	ZINC000095612659	562785741	/nfs/dbraw/zinc/78/57/41/562785741.db2.gz	FDWGHJXFYPKPHO-ZVCAURJSSA-N	0	3	745.731	0.144	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](OC)[C@H](C)O1	ZINC000095670467	562788304	/nfs/dbraw/zinc/78/83/04/562788304.db2.gz	TUEYGBZZQFXBOS-PODHPLMESA-N	0	3	557.552	0.655	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)([C@@H](C)O)C[C@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000103289582	562824023	/nfs/dbraw/zinc/82/40/23/562824023.db2.gz	HJEZFVLKJYFNQW-VBLQFLMCSA-N	0	3	529.542	0.821	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)([C@@H](C)O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000103289584	562824056	/nfs/dbraw/zinc/82/40/56/562824056.db2.gz	HJEZFVLKJYFNQW-QNRYOZQJSA-N	0	3	529.542	0.821	1	10		KCCFHN
COCC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@@H]2C[C@H]([NH3+])[C@@H](O)[C@@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000145601970	562837422	/nfs/dbraw/zinc/83/74/22/562837422.db2.gz	KHXUHAHJGPAIOL-FXOKJWIBSA-N	0	3	557.552	0.655	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CCOc1no[n+]([O-])c1S(=O)(=O)c1ccccc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000169291306	562851893	/nfs/dbraw/zinc/85/18/93/562851893.db2.gz	AVJJNKISSDZOBQ-MWPFPQQXSA-N	0	3	839.785	0.476	1	10		KCCFHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1	ZINC000169300387	562852801	/nfs/dbraw/zinc/85/28/01/562852801.db2.gz	QYSYLJPHTDQWLZ-XMYAMNHOSA-N	0	3	715.705	0.865	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1	ZINC000169300387	562852800	/nfs/dbraw/zinc/85/28/00/562852800.db2.gz	QYSYLJPHTDQWLZ-XMYAMNHOSA-N	0	3	715.705	0.865	1	10		KCCFHN
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CF)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O	ZINC000169300918	562852846	/nfs/dbraw/zinc/85/28/46/562852846.db2.gz	GGFDHOKVCVFSRP-NFTMTJPFSA-N	0	3	515.490	0.970	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCOCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@@H](C)O1	ZINC000169300928	562852850	/nfs/dbraw/zinc/85/28/50/562852850.db2.gz	VCTQGVUNQVLQNU-PKGGNXGASA-N	0	3	731.704	0.101	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)([C@H](C)O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000169317597	562856003	/nfs/dbraw/zinc/85/60/03/562856003.db2.gz	HJEZFVLKJYFNQW-OOFTXPMISA-N	0	3	529.542	0.821	1	10		KCCFHN
COC(=O)[C@]1(O)Cc2c(O)c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O	ZINC000169326622	562857815	/nfs/dbraw/zinc/85/78/15/562857815.db2.gz	ZXBOIXFXVAFABL-GSBDQINFSA-N	0	3	543.525	0.613	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](O)[C@H](CO)O1	ZINC000169331243	562858933	/nfs/dbraw/zinc/85/89/33/562858933.db2.gz	GZDQEARIRBYISX-CZDROELSSA-N	0	3	543.525	0.001	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@@H](OC)[C@H](C)O1	ZINC000169339728	562860506	/nfs/dbraw/zinc/86/05/06/562860506.db2.gz	TUEYGBZZQFXBOS-NGTYTIAYSA-N	0	3	557.552	0.655	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CN1CCOCC1)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000195496936	562872001	/nfs/dbraw/zinc/87/20/01/562872001.db2.gz	JQWTYSBYFQTQGG-YFQNEKAMSA-N	0	3	612.632	0.341	1	10		KCCFHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@H](O)[C@@H](C)O1	ZINC000299846890	562889773	/nfs/dbraw/zinc/88/97/73/562889773.db2.gz	UOZSTWCEDCURKN-FYILEYSUSA-N	0	3	657.669	0.910	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@H](O)[C@@H](C)O1	ZINC000299846890	562889772	/nfs/dbraw/zinc/88/97/72/562889772.db2.gz	UOZSTWCEDCURKN-FYILEYSUSA-N	0	3	657.669	0.910	1	10		KCCFHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@H](O)[C@H](C)O1	ZINC000299846893	562889778	/nfs/dbraw/zinc/88/97/78/562889778.db2.gz	UOZSTWCEDCURKN-HUJFQRIFSA-N	0	3	657.669	0.910	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@H](O)[C@H](C)O1	ZINC000299846893	562889777	/nfs/dbraw/zinc/88/97/77/562889777.db2.gz	UOZSTWCEDCURKN-HUJFQRIFSA-N	0	3	657.669	0.910	1	10		KCCFHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@@H](O)[C@H](C)O1	ZINC000299846897	562889766	/nfs/dbraw/zinc/88/97/66/562889766.db2.gz	UOZSTWCEDCURKN-LASZPJMHSA-N	0	3	657.669	0.910	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@@H](O)[C@H](C)O1	ZINC000299846897	562889765	/nfs/dbraw/zinc/88/97/65/562889765.db2.gz	UOZSTWCEDCURKN-LASZPJMHSA-N	0	3	657.669	0.910	1	10		KCCFHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@@H](O)[C@@H](C)O1	ZINC000299846901	562889748	/nfs/dbraw/zinc/88/97/48/562889748.db2.gz	UOZSTWCEDCURKN-PYRNKDQVSA-N	0	3	657.669	0.910	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@H]3O[C@@H]1C[C@H](O[C@@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)[C@@H](O)[C@@H](C)O1	ZINC000299846901	562889747	/nfs/dbraw/zinc/88/97/47/562889747.db2.gz	UOZSTWCEDCURKN-PYRNKDQVSA-N	0	3	657.669	0.910	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@](O)([C@H](C)O)C[C@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000299847396	562889923	/nfs/dbraw/zinc/88/99/23/562889923.db2.gz	HJEZFVLKJYFNQW-JYHVBQMASA-N	0	3	529.542	0.821	1	10		KCCFHN
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CF)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@H]1O	ZINC000299847605	562889972	/nfs/dbraw/zinc/88/99/72/562889972.db2.gz	GGFDHOKVCVFSRP-CZXJYEEASA-N	0	3	515.490	0.970	1	10		KCCFHN
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CF)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@H]([NH3+])[C@@H]1O	ZINC000299847608	562889974	/nfs/dbraw/zinc/88/99/74/562889974.db2.gz	GGFDHOKVCVFSRP-MHQBNIDVSA-N	0	3	515.490	0.970	1	10		KCCFHN
C[C@@H]1O[C@H](O[C@@H]2C[C@](O)(C(=O)CF)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)C[C@H]([NH3+])[C@H]1O	ZINC000299847610	562889986	/nfs/dbraw/zinc/88/99/86/562889986.db2.gz	GGFDHOKVCVFSRP-NSZLYHAWSA-N	0	3	515.490	0.970	1	10		KCCFHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1	ZINC000299848946	562890356	/nfs/dbraw/zinc/89/03/56/562890356.db2.gz	QYSYLJPHTDQWLZ-GUKJBXKBSA-N	0	3	715.705	0.865	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1	ZINC000299848946	562890355	/nfs/dbraw/zinc/89/03/55/562890355.db2.gz	QYSYLJPHTDQWLZ-GUKJBXKBSA-N	0	3	715.705	0.865	1	10		KCCFHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1	ZINC000299848947	562890370	/nfs/dbraw/zinc/89/03/70/562890370.db2.gz	QYSYLJPHTDQWLZ-RXPMAEHDSA-N	0	3	715.705	0.865	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1	ZINC000299848947	562890369	/nfs/dbraw/zinc/89/03/69/562890369.db2.gz	QYSYLJPHTDQWLZ-RXPMAEHDSA-N	0	3	715.705	0.865	1	10		KCCFHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1	ZINC000299848948	562890360	/nfs/dbraw/zinc/89/03/60/562890360.db2.gz	QYSYLJPHTDQWLZ-TZNWBMIESA-N	0	3	715.705	0.865	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1	ZINC000299848948	562890359	/nfs/dbraw/zinc/89/03/59/562890359.db2.gz	QYSYLJPHTDQWLZ-TZNWBMIESA-N	0	3	715.705	0.865	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCOCC(OC(C)=O)OC(C)=O)[C@H](O)[C@@H](C)O1	ZINC000299849089	562890411	/nfs/dbraw/zinc/89/04/11/562890411.db2.gz	VCTQGVUNQVLQNU-JAHWXBRLSA-N	0	3	731.704	0.101	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCOCC(OC(C)=O)OC(C)=O)[C@H](O)[C@H](C)O1	ZINC000299849091	562890409	/nfs/dbraw/zinc/89/04/09/562890409.db2.gz	VCTQGVUNQVLQNU-OEBSKXNISA-N	0	3	731.704	0.101	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H]([NH2+]CCOCC(OC(C)=O)OC(C)=O)[C@@H](O)[C@H](C)O1	ZINC000299849092	562890422	/nfs/dbraw/zinc/89/04/22/562890422.db2.gz	VCTQGVUNQVLQNU-QCRKMKKKSA-N	0	3	731.704	0.101	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C2CCC(CN3C(=O)C[C@H](SCC[NH3+])C3=O)CC2)[C@H](O)[C@H](C)O1	ZINC000473097161	562897939	/nfs/dbraw/zinc/89/79/39/562897939.db2.gz	DCAFZJWDVSAQNY-SVMWWSIHSA-N	0	3	839.917	0.785	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)C2CCC(CN3C(=O)C[C@@H](SCC[NH3+])C3=O)CC2)[C@H](O)[C@H](C)O1	ZINC000473097168	562897955	/nfs/dbraw/zinc/89/79/55/562897955.db2.gz	DCAFZJWDVSAQNY-ZOBQXHOASA-N	0	3	839.917	0.785	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCCCCN2C(=O)C[C@@H](SCC[NH3+])C2=O)[C@H](O)[C@H](C)O1	ZINC000473107059	562898332	/nfs/dbraw/zinc/89/83/32/562898332.db2.gz	HFVCNMFIZMXEQX-ZUZZXHCJSA-N	0	3	813.879	0.539	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)CCCCCN2C(=O)C[C@H](SCC[NH3+])C2=O)[C@H](O)[C@H](C)O1	ZINC000473107060	562898293	/nfs/dbraw/zinc/89/82/93/562898293.db2.gz	HFVCNMFIZMXEQX-ZVLCQPRISA-N	0	3	813.879	0.539	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)c2cccc(N3C(=O)C[C@H](SCC[NH3+])C3=O)c2)[C@H](O)[C@H](C)O1	ZINC000473110315	562898521	/nfs/dbraw/zinc/89/85/21/562898521.db2.gz	VIMNDSGWIFSYMU-OURGOAMCSA-N	0	3	819.842	0.796	1	10		KCCFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](NC(=O)c2cccc(N3C(=O)C[C@@H](SCC[NH3+])C3=O)c2)[C@H](O)[C@H](C)O1	ZINC000473110318	562898535	/nfs/dbraw/zinc/89/85/35/562898535.db2.gz	VIMNDSGWIFSYMU-WGJJUNCMSA-N	0	3	819.842	0.796	1	10		KCCFHN
Nc1ccc(C[C@H](N)C(=O)NCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CNC(=O)[C@@H](N)Cc4ccc(N)cc4)cc2C3=O)cc1	ZINC000653727955	562909266	/nfs/dbraw/zinc/90/92/66/562909266.db2.gz	YRADYQMUTKCTPC-KYJUHHDHSA-N	0	3	676.734	0.876	1	10		KCCFHN
Nc1ccc(C[C@@H](N)C(=O)NCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CNC(=O)[C@H](N)Cc4ccc(N)cc4)cc2C3=O)cc1	ZINC000653727956	562909288	/nfs/dbraw/zinc/90/92/88/562909288.db2.gz	YRADYQMUTKCTPC-LOYHVIPDSA-N	0	3	676.734	0.876	1	10		KCCFHN
Nc1ccc(C[C@@H](N)C(=O)NCC(=O)Nc2ccc3c(c2)C(=O)c2ccc(NC(=O)CNC(=O)[C@@H](N)Cc4ccc(N)cc4)cc2C3=O)cc1	ZINC000653727957	562909279	/nfs/dbraw/zinc/90/92/79/562909279.db2.gz	YRADYQMUTKCTPC-RNPORBBMSA-N	0	3	676.734	0.876	1	10		KCCFHN