smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000003842878	561683986	/nfs/dbraw/zinc/68/39/86/561683986.db2.gz	RQSHCIBUTXSLNV-INDMIFKZSA-N	-1	0	546.481	1.357	1	10		KDCFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@@H](O)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000003941808	561689450	/nfs/dbraw/zinc/68/94/50/561689450.db2.gz	XROUNTCRSNMMAO-KRWDZBQOSA-N	-1	0	584.811	1.308	1	10		KDCFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@@H](O)CN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000003941809	561689438	/nfs/dbraw/zinc/68/94/38/561689438.db2.gz	ZABQRLFKWHUGJA-KRWDZBQOSA-N	-1	0	540.360	1.199	1	10		KDCFRM
COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@@H]1O	ZINC000005085313	560200497	/nfs/dbraw/zinc/20/04/97/560200497.db2.gz	UREDLESXYCYDOH-DPQVKUGLSA-N	-1	0	585.562	1.426	1	10	in-vitro	KDCFRM
COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@@H]1O	ZINC000005085314	560200474	/nfs/dbraw/zinc/20/04/74/560200474.db2.gz	UREDLESXYCYDOH-ZFWXETDXSA-N	-1	0	585.562	1.426	1	10	in-vitro	KDCFRM
COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@H](C)[C@H]1O	ZINC000005085315	560200503	/nfs/dbraw/zinc/20/05/03/560200503.db2.gz	UREDLESXYCYDOH-VTGHWEFESA-N	-1	0	585.562	1.426	1	10	in-vitro	KDCFRM
COC(=O)N[C@@H]1C[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)O[C@@H](C)[C@H]1O	ZINC000005085316	560200492	/nfs/dbraw/zinc/20/04/92/560200492.db2.gz	UREDLESXYCYDOH-VFEKEDFESA-N	-1	0	585.562	1.426	1	10	in-vitro	KDCFRM
COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)([O-])OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000005823188	561698882	/nfs/dbraw/zinc/69/88/82/561698882.db2.gz	LLKRILRSWBGHEO-QAETUUGQSA-N	-1	0	508.428	1.302	1	10		KDCFRM
COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000005823194	561698892	/nfs/dbraw/zinc/69/88/92/561698892.db2.gz	LLKRILRSWBGHEO-LTIDMASMSA-N	-1	0	508.428	1.302	1	10		KDCFRM
COC(=O)[C@H](Cc1ccccc1)N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000013606343	561721686	/nfs/dbraw/zinc/72/16/86/561721686.db2.gz	LLKRILRSWBGHEO-MWDXBVQZSA-N	-1	0	508.428	1.302	1	10		KDCFRM
COC(=O)[C@@H](Cc1ccccc1)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000013914456	561735744	/nfs/dbraw/zinc/73/57/44/561735744.db2.gz	LLKRILRSWBGHEO-YLFCFFPRSA-N	-1	0	508.428	1.302	1	10		KDCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@@H](O)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000014115281	561736711	/nfs/dbraw/zinc/73/67/11/561736711.db2.gz	XROUNTCRSNMMAO-QGZVFWFLSA-N	-1	0	584.811	1.308	1	10		KDCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@@H](O)CN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000014115293	561736679	/nfs/dbraw/zinc/73/66/79/561736679.db2.gz	ZABQRLFKWHUGJA-QGZVFWFLSA-N	-1	0	540.360	1.199	1	10		KDCFRM
COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000014115424	561736734	/nfs/dbraw/zinc/73/67/34/561736734.db2.gz	XIUIJLHMXJPJKE-INDMIFKZSA-N	-1	0	547.465	1.784	1	10		KDCFRM
CC(=O)OC[C@@H]1O[C@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1OC(C)=O	ZINC000014684622	560224355	/nfs/dbraw/zinc/22/43/55/560224355.db2.gz	LAOQDEYIAWLOHQ-HYWXBTQMSA-N	-1	0	518.427	1.242	1	10	biogenic,in-vitro	KDCFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(CSC(=S)N3CCN(C(=O)c4ccc(O)c(O)c4)CC3)S[C@H]12	ZINC000026283617	561779396	/nfs/dbraw/zinc/77/93/96/561779396.db2.gz	GACONQISDRLMJT-RSXSOOJNSA-N	-1	0	525.630	1.082	1	10		KDCFRM
CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026377183	561782385	/nfs/dbraw/zinc/78/23/85/561782385.db2.gz	RQSHCIBUTXSLNV-NCXUSEDFSA-N	-1	0	546.481	1.357	1	10		KDCFRM
CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[P@@](=O)([O-])OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026377186	561782336	/nfs/dbraw/zinc/78/23/36/561782336.db2.gz	RQSHCIBUTXSLNV-MKXGPGLRSA-N	-1	0	546.481	1.357	1	10		KDCFRM
COC(=O)[C@H](Cc1ccc(O)cc1)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026377305	561782454	/nfs/dbraw/zinc/78/24/54/561782454.db2.gz	BQZQCBSFGAGYER-YYIAUSFCSA-N	-1	0	524.427	1.008	1	10		KDCFRM
COC(=O)[C@H](Cc1ccc(O)cc1)N[P@@](=O)([O-])OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026377309	561782468	/nfs/dbraw/zinc/78/24/68/561782468.db2.gz	BQZQCBSFGAGYER-TWMKSMIVSA-N	-1	0	524.427	1.008	1	10		KDCFRM
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026381070	561783475	/nfs/dbraw/zinc/78/34/75/561783475.db2.gz	RQSHCIBUTXSLNV-FCGDIQPGSA-N	-1	0	546.481	1.357	1	10		KDCFRM
CNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@@](=O)([O-])OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026381076	561783413	/nfs/dbraw/zinc/78/34/13/561783413.db2.gz	RQSHCIBUTXSLNV-HCXYKTFWSA-N	-1	0	546.481	1.357	1	10		KDCFRM
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO[P@](=O)([O-])N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NC3CC3)O2)c(=O)[nH]c1=O	ZINC000026382324	561783604	/nfs/dbraw/zinc/78/36/04/561783604.db2.gz	ZQZCGWRJQBRNQK-MHTWAQMVSA-N	-1	0	572.519	1.889	1	10		KDCFRM
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO[P@](=O)([O-])N[C@@H](Cc3c[nH]c4ccccc34)C(=O)NC3CC3)O2)c(=O)[nH]c1=O	ZINC000026382328	561783622	/nfs/dbraw/zinc/78/36/22/561783622.db2.gz	ZQZCGWRJQBRNQK-PLACYPQZSA-N	-1	0	572.519	1.889	1	10		KDCFRM
CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026382352	561783586	/nfs/dbraw/zinc/78/35/86/561783586.db2.gz	QYEZDGYITDGBIP-IYWMVGAKSA-N	-1	0	560.508	1.747	1	10		KDCFRM
CCNC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@](=O)([O-])OC[C@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000026382360	561783590	/nfs/dbraw/zinc/78/35/90/561783590.db2.gz	QYEZDGYITDGBIP-WCIQWLHISA-N	-1	0	560.508	1.747	1	10		KDCFRM
CNC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000026388694	561785154	/nfs/dbraw/zinc/78/51/54/561785154.db2.gz	RQSHCIBUTXSLNV-WJFTUGDTSA-N	-1	0	546.481	1.357	1	10		KDCFRM
COC(=O)[C@@H](Cc1c[nH]c2ccccc12)N[P@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000026394073	561786435	/nfs/dbraw/zinc/78/64/35/561786435.db2.gz	XIUIJLHMXJPJKE-WJFTUGDTSA-N	-1	0	547.465	1.784	1	10		KDCFRM
CCCCN(CCCC)C(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccn(C[P@@](=O)([O-])O)c(=O)c1)NC(C)=O)C(C)C	ZINC000026674614	561813656	/nfs/dbraw/zinc/81/36/56/561813656.db2.gz	AEEYLQKEDPWZOH-APTRMMRNSA-N	-1	0	599.666	1.105	1	10		KDCFRM
O=C([O-])CCC(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O	ZINC000027558920	561870081	/nfs/dbraw/zinc/87/00/81/561870081.db2.gz	JDJJMDNPTFFFKQ-UHFFFAOYSA-N	-1	0	517.535	1.533	1	10		KDCFRM
NS(=O)(=O)c1nnc([N-]S(=O)(=O)c2ccc(NC(=S)NNc3c(F)c(F)c(F)c(F)c3F)cc2)s1	ZINC000028388422	561921675	/nfs/dbraw/zinc/92/16/75/561921675.db2.gz	XTLIGSXCHIJPDK-UHFFFAOYSA-N	-1	0	575.548	1.995	1	10		KDCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=[NH+]C[C@@H](F)CN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000028714191	561954792	/nfs/dbraw/zinc/95/47/92/561954792.db2.gz	WNZTYSHUDOLBNT-MRXNPFEDSA-N	-1	0	527.340	1.865	1	10		KDCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=[NH+]C[C@@H](F)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000028714236	561954933	/nfs/dbraw/zinc/95/49/33/561954933.db2.gz	OKMVRVVDHINCBY-MRXNPFEDSA-N	-1	0	571.791	1.974	1	10		KDCFRM
Nc1cc(NC2=[NH+]C[C@H](O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cc(Br)cc(Br)c2[O-])c1	ZINC000028714286	561954922	/nfs/dbraw/zinc/95/49/22/561954922.db2.gz	KZZLYROOUGCLNL-QGZVFWFLSA-N	-1	0	628.278	1.293	1	10		KDCFRM
CC(=O)N1Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000028754734	561955254	/nfs/dbraw/zinc/95/52/54/561955254.db2.gz	QFAIIPWLMWYQLL-IBBOQXOMSA-N	-1	0	578.496	1.836	1	10		KDCFRM
CC(=O)N1Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000028754737	561955320	/nfs/dbraw/zinc/95/53/20/561955320.db2.gz	QFAIIPWLMWYQLL-KILRJQPKSA-N	-1	0	578.496	1.836	1	10		KDCFRM
CC(=O)N1Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000028755275	561955461	/nfs/dbraw/zinc/95/54/61/561955461.db2.gz	QFAIIPWLMWYQLL-LYVMXSRKSA-N	-1	0	578.496	1.836	1	10		KDCFRM
CC(=O)N1Cc2c(O)c3c(c(O)c2[C@@H](O[C@@H]2C[C@H]([N-]C(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O	ZINC000028755277	561955498	/nfs/dbraw/zinc/95/54/98/561955498.db2.gz	QFAIIPWLMWYQLL-RISAOWMPSA-N	-1	0	578.496	1.836	1	10		KDCFRM
C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1[N-]C(=O)C(F)(F)F	ZINC000028768528	561960468	/nfs/dbraw/zinc/96/04/68/561960468.db2.gz	YJMXHLDXWCWEAA-LJXAURSXSA-N	-1	0	581.496	1.143	1	10		KDCFRM
C[C@H]1O[C@@H](O[C@H]2C[C@](O)(CO)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H](O)[C@@H]1[N-]C(=O)C(F)(F)F	ZINC000028768530	561960451	/nfs/dbraw/zinc/96/04/51/561960451.db2.gz	YJMXHLDXWCWEAA-ORKLNICQSA-N	-1	0	581.496	1.143	1	10		KDCFRM
O=C(CN1C(=O)[C@@H]([C@H]2SC(=S)N(CCS(=O)(=O)[O-])C2=O)c2ccccc21)Nc1ccccc1	ZINC000028863726	561972554	/nfs/dbraw/zinc/97/25/54/561972554.db2.gz	DPJBIJDRPJZCCT-QZTJIDSGSA-N	-1	0	505.599	1.872	1	10		KDCFRM
O=C(CN1C(=O)[C@@H]([C@@H]2SC(=S)N(CCS(=O)(=O)[O-])C2=O)c2ccccc21)Nc1ccccc1	ZINC000028863728	561972481	/nfs/dbraw/zinc/97/24/81/561972481.db2.gz	DPJBIJDRPJZCCT-MSOLQXFVSA-N	-1	0	505.599	1.872	1	10		KDCFRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)Nc2ccc(O)c(O)c2)C(=O)[O-])cc1	ZINC000029412538	562022047	/nfs/dbraw/zinc/02/20/47/562022047.db2.gz	DQPPYLOQOLLPQM-KRWDZBQOSA-N	-1	0	561.559	1.234	1	10		KDCFRM
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)Nc2ccc(O)c(O)c2)C(=O)[O-])cc1	ZINC000029412541	562022101	/nfs/dbraw/zinc/02/21/01/562022101.db2.gz	DQPPYLOQOLLPQM-QGZVFWFLSA-N	-1	0	561.559	1.234	1	10		KDCFRM
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)Nc4ccc(O)c(O)c4)C(=O)[O-])cc3)cnc2n1	ZINC000029412545	562022099	/nfs/dbraw/zinc/02/20/99/562022099.db2.gz	ISFGNOQUBWNCOB-INIZCTEOSA-N	-1	0	547.532	1.209	1	10		KDCFRM
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)Nc4ccc(O)c(O)c4)C(=O)[O-])cc3)cnc2n1	ZINC000029412548	562022064	/nfs/dbraw/zinc/02/20/64/562022064.db2.gz	ISFGNOQUBWNCOB-MRXNPFEDSA-N	-1	0	547.532	1.209	1	10		KDCFRM
COC(=O)[C@H](Cc1ccccc1)N[P@](=O)([O-])OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000029486412	562028343	/nfs/dbraw/zinc/02/83/43/562028343.db2.gz	LLKRILRSWBGHEO-LUKYLMHMSA-N	-1	0	508.428	1.302	1	10		KDCFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000029548755	562030504	/nfs/dbraw/zinc/03/05/04/562030504.db2.gz	PXKNMUUIFRQWIN-VZBJLAIJSA-N	-1	0	689.539	1.356	1	10		KDCFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000029557061	562032289	/nfs/dbraw/zinc/03/22/89/562032289.db2.gz	VOASREXNXKOKBP-BTSSXAPNSA-N	-1	0	623.533	1.749	1	10		KDCFRM
COC(=O)[C@H](Cc1ccccc1)N[P@](=O)([O-])OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000033493336	562037249	/nfs/dbraw/zinc/03/72/49/562037249.db2.gz	LLKRILRSWBGHEO-QZWWFDLISA-N	-1	0	508.428	1.302	1	10		KDCFRM
O=C([O-])[C@@]1(O)C[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1	ZINC000040866460	562081458	/nfs/dbraw/zinc/08/14/58/562081458.db2.gz	PCMWSBGTYOCQCP-UMHPNHICSA-N	-1	0	500.456	1.324	1	10		KDCFRM
COc1c2c(c(O)c3c1C(=O)c1c(O)c(C)c(O)cc1C3=O)-c1c(cc3cnn(C(=N)N)c(=O)c3c1[O-])CC2	ZINC000043120223	562646117	/nfs/dbraw/zinc/64/61/17/562646117.db2.gz	WAZNUZQJDGMWMQ-UHFFFAOYSA-N	-1	0	528.477	1.818	1	10		KDCFRM
CC(C)(C)OC(=O)N[C@@H](CC(N)=O)C(=O)Oc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1	ZINC000043122179	562646224	/nfs/dbraw/zinc/64/62/24/562646224.db2.gz	MWGFKZGIAGFVOI-LBPRGKRZSA-N	-1	0	516.459	1.957	1	10		KDCFRM
CO[C@@H]1[C@H](O[C@@H]2c3c([O-])c4c(cc3C(=O)[C@@](C)(O)[C@H]2OC)C(=O)c2cccc(O)c2C4=O)O[C@H](C)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000043300240	562647411	/nfs/dbraw/zinc/64/74/11/562647411.db2.gz	OJKKCGQMPIPJOV-OUTGIWSJSA-N	-1	0	628.583	1.516	1	10		KDCFRM
CO[C@@H]1[C@H](O[C@@H]2c3c([O-])c4c(cc3C(=O)[C@@](C)(O)[C@H]2OC)C(=O)c2cccc(O)c2C4=O)O[C@H](C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000043300244	562647414	/nfs/dbraw/zinc/64/74/14/562647414.db2.gz	OJKKCGQMPIPJOV-IZSUYCIYSA-N	-1	0	628.583	1.516	1	10		KDCFRM
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](OP(=O)([O-])[O-])[C@H](C)O1	ZINC000043328046	562647836	/nfs/dbraw/zinc/64/78/36/562647836.db2.gz	TZKLOLQGHXJWFH-JBBADZSPSA-N	-1	0	607.505	1.146	1	10		KDCFRM
COC(=O)[C@@H](N[P@@](=O)([O-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])c1c[nH]c2ccccc21	ZINC000049679515	562668873	/nfs/dbraw/zinc/66/88/73/562668873.db2.gz	LYFMNKDDIWHHAD-MLHJIOFPSA-N	-1	0	533.438	1.914	1	10		KDCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Cl)cc(I)c1O	ZINC000053007438	562696107	/nfs/dbraw/zinc/69/61/07/562696107.db2.gz	XKDMJLUJUJKDAI-QGZVFWFLSA-N	-1	0	615.812	1.444	1	10		KDCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Br)cc(Br)c1[O-]	ZINC000053177345	562696363	/nfs/dbraw/zinc/69/63/63/562696363.db2.gz	WKZORJBTTCKNTJ-QGZVFWFLSA-N	-1	0	613.263	1.711	1	10		KDCFRM
[NH3+][C@@H](C[C@@H](CCCC(=O)NCC(=O)Nc1ccc(/N=N/c2ccc(NC(=O)CN3C(=O)C=CC3=O)cc2)cc1)C(=O)[O-])C(=O)[O-]	ZINC000058592328	562700577	/nfs/dbraw/zinc/70/05/77/562700577.db2.gz	SWTLBOZBWQYMRX-RUIXISOVSA-N	-1	0	621.607	1.693	1	10		KDCFRM
COc1cc(/C=C/C(=O)O[C@@]2(C(=O)[O-])C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)C2)ccc1O	ZINC000070450923	291713690	/nfs/dbraw/zinc/71/36/90/291713690.db2.gz	WBACKTNTXNGGBO-DRFAHUGVSA-N	-1	0	530.482	1.333	1	10	biogenic,in-vitro	KDCFRM
COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)[O-])C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O	ZINC000070450934	291713200	/nfs/dbraw/zinc/71/32/00/291713200.db2.gz	RKAYMOSEFYVEJU-DRFAHUGVSA-N	-1	0	530.482	1.333	1	10	biogenic,in-vitro	KDCFRM
COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)[O-])C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O	ZINC000070450959	291713182	/nfs/dbraw/zinc/71/31/82/291713182.db2.gz	SDMADMBVKYOYQN-CSPRBKSFSA-N	-1	0	530.482	1.333	1	10	biogenic,in-vitro	KDCFRM
COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)[O-])C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O	ZINC000070451072	291713687	/nfs/dbraw/zinc/71/36/87/291713687.db2.gz	RKAYMOSEFYVEJU-BQYLRUKMSA-N	-1	0	530.482	1.333	1	10	biogenic,in-vitro	KDCFRM
COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)[O-])C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)ccc1O	ZINC000070451074	291713190	/nfs/dbraw/zinc/71/31/90/291713190.db2.gz	HFPFOWZKUHZLHL-VOHNXBSUSA-N	-1	0	530.482	1.333	1	10	biogenic,in-vitro	KDCFRM
COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)[O-])C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)ccc1O	ZINC000070451117	291713179	/nfs/dbraw/zinc/71/31/79/291713179.db2.gz	HFPFOWZKUHZLHL-GMGOHGFSSA-N	-1	0	530.482	1.333	1	10	biogenic,in-vitro	KDCFRM
COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)[O-])C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O	ZINC000070455415	291718078	/nfs/dbraw/zinc/71/80/78/291718078.db2.gz	KXSOUIKZMJRRKL-DRFAHUGVSA-N	-1	0	530.482	1.333	1	10	biogenic,in-vitro	KDCFRM
O=C([O-])[C@]1(O)C[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](OC(=O)/C=C/c2cccc(O)c2)C1	ZINC000070455416	291727246	/nfs/dbraw/zinc/72/72/46/291727246.db2.gz	ZCHXOSBCORLAGN-XJMFYHICSA-N	-1	0	500.456	1.324	1	10	biogenic,in-vitro	KDCFRM
COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O	ZINC000070455572	291713192	/nfs/dbraw/zinc/71/31/92/291713192.db2.gz	SDMADMBVKYOYQN-BWBKPBICSA-N	-1	0	530.482	1.333	1	10	biogenic,in-vitro	KDCFRM
COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)[O-])C[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)ccc1O	ZINC000070457501	291713197	/nfs/dbraw/zinc/71/31/97/291713197.db2.gz	HFPFOWZKUHZLHL-XZLIGBEUSA-N	-1	0	530.482	1.333	1	10	biogenic,in-vitro	KDCFRM
COc1cc(/C=C/C(=O)O[C@@H]2C[C@](OC(=O)/C=C/c3ccc(O)c(O)c3)(C(=O)[O-])C[C@@H](O)[C@H]2O)ccc1O	ZINC000070457523	291713194	/nfs/dbraw/zinc/71/31/94/291713194.db2.gz	DJXURFUTIYZESV-DRFAHUGVSA-N	-1	0	530.482	1.333	1	10	biogenic,in-vitro	KDCFRM
NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(N[C@@H](Cc3ccc(O)c(O)c3)C(=O)[O-])n2)cc1	ZINC000072106391	562721005	/nfs/dbraw/zinc/72/10/05/562721005.db2.gz	HJBWOCLFPXFIEF-AWEZNQCLSA-N	-1	0	508.944	1.346	1	10		KDCFRM
NS(=O)(=O)c1ccc(CCNc2nc(Cl)nc(N[C@H](Cc3ccc(O)c(O)c3)C(=O)[O-])n2)cc1	ZINC000072106392	562720988	/nfs/dbraw/zinc/72/09/88/562720988.db2.gz	HJBWOCLFPXFIEF-CQSZACIVSA-N	-1	0	508.944	1.346	1	10		KDCFRM
CC(=O)OC[C@H]1O[C@@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000072142379	562729543	/nfs/dbraw/zinc/72/95/43/562729543.db2.gz	GTDQGECQTNEMED-CEHTWSOJSA-N	-1	0	632.527	1.744	1	10		KDCFRM
C[C@]12CC[C@@H]3c4c(cc(O)c(O)c4SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC[C@@H]3[C@@H]1CCC2=O	ZINC000085589023	571784250	/nfs/dbraw/zinc/78/42/50/571784250.db2.gz	DGWRLJJHHOOYBF-BBAUBMLESA-N	-1	0	591.683	1.493	1	10	endogenous,in-man	KDCFRM
C[C@]12CC[C@H]3c4c(cc(O)c(O)c4SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC[C@@H]3[C@@H]1CCC2=O	ZINC000085589027	571784153	/nfs/dbraw/zinc/78/41/53/571784153.db2.gz	DGWRLJJHHOOYBF-LIYOMSRUSA-N	-1	0	591.683	1.493	1	10	endogenous,in-man	KDCFRM
C[C@]12CC[C@@H]3c4c(cc(O)c(O)c4SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC[C@H]3[C@@H]1CCC2=O	ZINC000085589030	571784175	/nfs/dbraw/zinc/78/41/75/571784175.db2.gz	DGWRLJJHHOOYBF-UJZGAOFUSA-N	-1	0	591.683	1.493	1	10	endogenous,in-man	KDCFRM
C[C@]12CC[C@H]3c4c(cc(O)c(O)c4SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC[C@H]3[C@@H]1CCC2=O	ZINC000085589035	571784282	/nfs/dbraw/zinc/78/42/82/571784282.db2.gz	DGWRLJJHHOOYBF-VNALUATMSA-N	-1	0	591.683	1.493	1	10	endogenous,in-man	KDCFRM
C[C@]12CC[C@@H]3c4cc(O)c(O)c(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c4CC[C@@H]3[C@@H]1CCC2=O	ZINC000085589038	571784302	/nfs/dbraw/zinc/78/43/02/571784302.db2.gz	ZKSQMGPMDHYFMB-GMOKRHKOSA-N	-1	0	591.683	1.493	1	10	endogenous,in-man	KDCFRM
C[C@]12CC[C@H]3c4cc(O)c(O)c(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c4CC[C@@H]3[C@@H]1CCC2=O	ZINC000085589041	571784319	/nfs/dbraw/zinc/78/43/19/571784319.db2.gz	ZKSQMGPMDHYFMB-VDUDGDIOSA-N	-1	0	591.683	1.493	1	10	endogenous,in-man	KDCFRM
C[C@]12CC[C@@H]3c4cc(O)c(O)c(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O	ZINC000085589043	571784134	/nfs/dbraw/zinc/78/41/34/571784134.db2.gz	ZKSQMGPMDHYFMB-WZNNRIEOSA-N	-1	0	591.683	1.493	1	10	endogenous,in-man	KDCFRM
C[C@]12CC[C@H]3c4cc(O)c(O)c(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c4CC[C@H]3[C@@H]1CCC2=O	ZINC000085589047	571784299	/nfs/dbraw/zinc/78/42/99/571784299.db2.gz	ZKSQMGPMDHYFMB-KFUGIMIISA-N	-1	0	591.683	1.493	1	10	endogenous,in-man	KDCFRM
C[C@]12CC[C@@H]3c4cc(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c(O)c(O)c4CC[C@@H]3[C@@H]1CCC2=O	ZINC000085589146	571784311	/nfs/dbraw/zinc/78/43/11/571784311.db2.gz	UKCFCQKNUGHMIT-GMOKRHKOSA-N	-1	0	591.683	1.493	1	10	endogenous,in-man	KDCFRM
C[C@]12CC[C@H]3c4cc(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c(O)c(O)c4CC[C@@H]3[C@@H]1CCC2=O	ZINC000085589150	571784218	/nfs/dbraw/zinc/78/42/18/571784218.db2.gz	UKCFCQKNUGHMIT-VDUDGDIOSA-N	-1	0	591.683	1.493	1	10	endogenous,in-man	KDCFRM
C[C@]12CC[C@@H]3c4cc(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O	ZINC000085589153	571784324	/nfs/dbraw/zinc/78/43/24/571784324.db2.gz	UKCFCQKNUGHMIT-WZNNRIEOSA-N	-1	0	591.683	1.493	1	10	endogenous,in-man	KDCFRM
C[C@]12CC[C@H]3c4cc(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c(O)c(O)c4CC[C@H]3[C@@H]1CCC2=O	ZINC000085589158	571784233	/nfs/dbraw/zinc/78/42/33/571784233.db2.gz	UKCFCQKNUGHMIT-KFUGIMIISA-N	-1	0	591.683	1.493	1	10	endogenous,in-man	KDCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]C[C@@H](O)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000089780952	562753680	/nfs/dbraw/zinc/75/36/80/562753680.db2.gz	ZVWOHDXJRJMLIS-QGZVFWFLSA-N	-1	0	568.812	1.602	1	10		KDCFRM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]C[C@@H](O)CN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000089780954	562753677	/nfs/dbraw/zinc/75/36/77/562753677.db2.gz	HHNHNFMVQIXWSQ-QGZVFWFLSA-N	-1	0	568.812	1.602	1	10		KDCFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000089780955	562753648	/nfs/dbraw/zinc/75/36/48/562753648.db2.gz	IXHZPLJXSCDPAS-KRWDZBQOSA-N	-1	0	524.361	1.493	1	10		KDCFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]C[C@H](O)CN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000089780957	562753668	/nfs/dbraw/zinc/75/36/68/562753668.db2.gz	NGGOJXBEPPGLTQ-KRWDZBQOSA-N	-1	0	584.811	1.308	1	10		KDCFRM
Nc1cc(NC2=[NH+]C[C@@H](O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cc(Cl)cc(Br)c2[O-])c1	ZINC000089780959	562753684	/nfs/dbraw/zinc/75/36/84/562753684.db2.gz	IFSFMYKCQAKBNP-QGZVFWFLSA-N	-1	0	583.827	1.184	1	10		KDCFRM
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]C[C@@H](O)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000089780960	562753651	/nfs/dbraw/zinc/75/36/51/562753651.db2.gz	ZVWOHDXJRJMLIS-KRWDZBQOSA-N	-1	0	568.812	1.602	1	10		KDCFRM
CO[C@H]1[C@H](O[C@H]2C[C@](C)(O)[C@H](C(=O)[O-])c3cc4c(c(O)c32)C(=O)c2c(O)cc3c(c2C4=O)O[C@@H]2O[C@@]3(C)[C@H](O)[C@@H](N(C)C)[C@@H]2O)O[C@@H](C)[C@H](OC)[C@@]1(C)OC	ZINC000095540434	562755746	/nfs/dbraw/zinc/75/57/46/562755746.db2.gz	HPSWLXWDFWBBLR-YFICQLNDSA-N	-1	0	773.785	1.050	1	10		KDCFRM
O=C(CN1C(=O)[C@H]([C@H]2SC(=S)N(CCS(=O)(=O)[O-])C2=O)c2ccccc21)Nc1ccccc1	ZINC000095540598	562755854	/nfs/dbraw/zinc/75/58/54/562755854.db2.gz	DPJBIJDRPJZCCT-ZWKOTPCHSA-N	-1	0	505.599	1.872	1	10		KDCFRM
O=C(CN1C(=O)[C@H]([C@@H]2SC(=S)N(CCS(=O)(=O)[O-])C2=O)c2ccccc21)Nc1ccccc1	ZINC000095540599	562755853	/nfs/dbraw/zinc/75/58/53/562755853.db2.gz	DPJBIJDRPJZCCT-ROUUACIJSA-N	-1	0	505.599	1.872	1	10		KDCFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1O[C@H](C)[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1O	ZINC000095553462	562760977	/nfs/dbraw/zinc/76/09/77/562760977.db2.gz	PFNGMTWXFIIUMV-OWRUBSHFSA-N	-1	0	609.506	1.359	1	10		KDCFRM
CS(=O)(=O)N(Cc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1)C1CCN(c2ccc([N+](=O)[O-])cn2)CC1	ZINC000095572726	562769531	/nfs/dbraw/zinc/76/95/31/562769531.db2.gz	YTGCSUAKBCROQL-UHFFFAOYSA-N	-1	0	528.547	1.170	1	10		KDCFRM
COC(=O)c1sccc1S(=O)(=O)N1CCC(Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2F)CC1	ZINC000095580360	562771814	/nfs/dbraw/zinc/77/18/14/562771814.db2.gz	FTRBKDRTOLZIFN-UHFFFAOYSA-N	-1	0	537.547	1.655	1	10		KDCFRM
O=C([O-])[C@@]1(O)C[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1	ZINC000095590112	562775170	/nfs/dbraw/zinc/77/51/70/562775170.db2.gz	LFZAQSKKPHEVOT-UMHPNHICSA-N	-1	0	500.456	1.324	1	10		KDCFRM
O=C([O-])[C@]1(OC(=O)/C=C/c2ccc(O)c(O)c2)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)C1	ZINC000095601892	562779789	/nfs/dbraw/zinc/77/97/89/562779789.db2.gz	SZQUAPJIXVTPBU-ZQQDKFTKSA-N	-1	0	500.456	1.324	1	10		KDCFRM
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1cccc(O)c1O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)[O-])c1	ZINC000095606880	562782480	/nfs/dbraw/zinc/78/24/80/562782480.db2.gz	WYGTZICHRJDXTB-WZJUEYCOSA-N	-1	0	748.834	1.252	1	10		KDCFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1O[C@H](C)[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1O	ZINC000095607331	562782736	/nfs/dbraw/zinc/78/27/36/562782736.db2.gz	PFNGMTWXFIIUMV-USTQPJJVSA-N	-1	0	609.506	1.359	1	10		KDCFRM
Nc1cc(NC2=[NH+]C[C@H](O)CN2)cc(C(=O)NCC(=O)N[C@H](CC(=O)[O-])c2cc(Br)cc(Cl)c2[O-])c1	ZINC000096318553	562796567	/nfs/dbraw/zinc/79/65/67/562796567.db2.gz	VTGSSXJFMPXTCV-QGZVFWFLSA-N	-1	0	583.827	1.184	1	10		KDCFRM
COC(=O)O[C@@]1(C(=O)[O-])C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1	ZINC000100821083	562808120	/nfs/dbraw/zinc/80/81/20/562808120.db2.gz	VCDCQVDTYXJKOP-PHLXIFQESA-N	-1	0	574.491	1.820	1	10		KDCFRM
O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@]2(C(=O)[O-])C[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]1O2	ZINC000103267985	562822567	/nfs/dbraw/zinc/82/25/67/562822567.db2.gz	NIILNOCOQHUXGJ-URUDAUBQSA-N	-1	0	544.465	1.020	1	10		KDCFRM
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](O)[C@H](C)O1	ZINC000138298582	562831836	/nfs/dbraw/zinc/83/18/36/562831836.db2.gz	QAFPIRVGDWNCDV-VGBVRHCVSA-N	-1	0	528.510	1.063	1	10		KDCFRM
C[C@]12CC[C@@H]3c4c(cc(O)c(O)c4SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC[C@@H]3[C@H]1CCC2=O	ZINC000150374073	574419341	/nfs/dbraw/zinc/41/93/41/574419341.db2.gz	DGWRLJJHHOOYBF-PQZCUSFMSA-N	-1	0	591.683	1.493	1	10	endogenous,in-vitro	KDCFRM
CC(C)CCn1c2ncccc2c([O-])c(C2=NS(=O)(=O)c3cc(NS(=O)(=O)Nc4cccc(C(=O)NCC(N)=O)c4)ccc3N2)c1=O	ZINC000150575594	562845284	/nfs/dbraw/zinc/84/52/84/562845284.db2.gz	VFNARZIFGNALQP-UHFFFAOYSA-N	-1	0	682.741	1.693	1	10		KDCFRM
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(=O)c1ccccc1)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169301914	562852976	/nfs/dbraw/zinc/85/29/76/562852976.db2.gz	MBGRMTISJIUCQT-HAHFQIPKSA-N	-1	0	800.692	1.702	1	10		KDCFRM
CC(=O)OC[C@H]1O[C@@H](Oc2c(=O)c3c(O)cc([O-])cc3oc2-c2ccc(O)c(O)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000169350681	562862906	/nfs/dbraw/zinc/86/29/06/562862906.db2.gz	GTDQGECQTNEMED-UQISNNMSSA-N	-1	0	632.527	1.744	1	10		KDCFRM
C[C@]12CC[C@@H]3c4c(cc(O)c(O)c4SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])CC[C@H]3[C@H]1CCC2=O	ZINC000261495637	571861435	/nfs/dbraw/zinc/86/14/35/571861435.db2.gz	DGWRLJJHHOOYBF-VCWYUDAKSA-N	-1	0	591.683	1.493	1	10	endogenous,in-vitro	KDCFRM
C[C@]12CC[C@@H]3c4cc(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c(O)c(O)c4CC[C@H]3[C@H]1CCC2=O	ZINC000261498554	571863149	/nfs/dbraw/zinc/86/31/49/571863149.db2.gz	UKCFCQKNUGHMIT-APELVGEESA-N	-1	0	591.683	1.493	1	10	endogenous,in-vitro	KDCFRM
C[C@]12CC[C@@H]3c4cc(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c(O)c(O)c4CC[C@@H]3[C@H]1CCC2=O	ZINC000261498555	571863263	/nfs/dbraw/zinc/86/32/63/571863263.db2.gz	UKCFCQKNUGHMIT-FZIACMPSSA-N	-1	0	591.683	1.493	1	10	endogenous,in-vitro	KDCFRM
C[C@]12CC[C@@H]3c4cc(O)c(O)c(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c4CC[C@H]3[C@H]1CCC2=O	ZINC000261499498	571863706	/nfs/dbraw/zinc/86/37/06/571863706.db2.gz	ZKSQMGPMDHYFMB-APELVGEESA-N	-1	0	591.683	1.493	1	10	endogenous,in-vitro	KDCFRM
C[C@]12CC[C@@H]3c4cc(O)c(O)c(SC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)NCC(=O)[O-])c4CC[C@@H]3[C@H]1CCC2=O	ZINC000261499499	571863758	/nfs/dbraw/zinc/86/37/58/571863758.db2.gz	ZKSQMGPMDHYFMB-FZIACMPSSA-N	-1	0	591.683	1.493	1	10	endogenous,in-vitro	KDCFRM
Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)([O-])Oc3ccc(C[C@H]([NH3+])C(=O)[O-])cc3)O2)c(=O)[nH]c1=O	ZINC000299853638	562891180	/nfs/dbraw/zinc/89/11/80/562891180.db2.gz	NPPURJRCWPAQMT-CAOSSQGBSA-N	-1	0	510.400	1.374	1	10		KDCFRM
COc1c(=O)n(C)c(Cc2ccccc2)nc1C(=O)N1CCN(CCCNC(=O)c2ccc(O)c(O)c2)CC1	ZINC000299855298	562891635	/nfs/dbraw/zinc/89/16/35/562891635.db2.gz	DKCZFZRXGXNPCM-UHFFFAOYSA-N	-1	0	535.601	1.369	1	10		KDCFRM
COc1c(=O)n(C)c(Cc2ccc(F)cc2)nc1C(=O)N1CCN(CCCNC(=O)c2ccc(O)c(O)c2)CC1	ZINC000299858795	562892525	/nfs/dbraw/zinc/89/25/25/562892525.db2.gz	UIKYCFRFIDGLEM-UHFFFAOYSA-N	-1	0	553.591	1.508	1	10		KDCFRM
COc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OS(=O)(=O)[O-])-c1cc2c(cc1C3=O)OCO2	ZINC000653859657	562915940	/nfs/dbraw/zinc/91/59/40/562915940.db2.gz	IOEVWBKRJHWRHV-UHFFFAOYSA-N	-1	0	544.538	1.854	1	10		KDCFRM