smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCCC(=O)[O-])c1noc(CC[C@H]([NH3+])C(=O)[O-])n1	ZINC000096908105	185128400	/nfs/dbraw/zinc/12/84/00/185128400.db2.gz	CPADPBUAHUPXNI-ZETCQYMHSA-N	-1	0	286.288	-0.285	1	0		CBAFRM
CCOc1noc(C(=O)[O-])c1CNc1c(N)c(=O)c1=O	ZINC000003823012	169913987	/nfs/dbraw/zinc/91/39/87/169913987.db2.gz	SSVHFTXSEPSMBZ-WNCIRQTPSA-N	-1	0	281.224	-0.361	1	0		CBAFRM
Nc1ncnc2ncn(CCOC[P@@](=O)([O-])O)c21	ZINC000005941473	170159980	/nfs/dbraw/zinc/15/99/80/170159980.db2.gz	KWRDJWFJFVMQRY-UHFFFAOYSA-N	-1	0	273.189	-0.440	1	0		CBAFRM
O=C([O-])[C@]1(O)C=C(c2cccc(O)c2)[C@@H](O)[C@H](O)C1	ZINC000013648317	170572994	/nfs/dbraw/zinc/57/29/94/170572994.db2.gz	XHSZRILSOKSGFY-WZRBSPASSA-N	-1	0	266.249	-0.283	1	0		CBAFRM
CO[C@H]1CC[C@H]2C1=C(C(=O)[O-])N1C(=O)[C@H]([C@@H](C)O)[C@@H]21	ZINC000027617477	171524385	/nfs/dbraw/zinc/52/43/85/171524385.db2.gz	RWKKAKKLJXRMGG-WASRKXDBSA-N	-1	0	267.281	-0.029	1	0		CBAFRM
[NH3+][C@H](CC[S@@](=O)CCCCC(=O)[O-])C(=O)[O-]	ZINC000036185111	172501004	/nfs/dbraw/zinc/50/10/04/172501004.db2.gz	ZSHSESJHAONGRC-VGDKGRGNSA-N	-1	0	251.304	-0.208	1	0		CBAFRM
C[C@@H](C(=O)[O-])c1nn(C)c2nc(N)nc(O)c2c1=O	ZINC000039233407	174166693	/nfs/dbraw/zinc/16/66/93/174166693.db2.gz	XUKTUWRGSZSUGO-GSVOUGTGSA-N	-1	0	265.229	-0.801	1	0	in-vitro	CBAFRM
[NH3+][C@@H](CCSCCOC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000040565470	174337248	/nfs/dbraw/zinc/33/72/48/174337248.db2.gz	FYPKAPNPOLNLQI-LURJTMIESA-N	-1	0	273.247	-0.327	1	0		CBAFRM
CC(C)[C@@H]([NH3+])C(=O)N[C@H](C(=O)[O-])/C(Cl)=C/C(=O)[O-]	ZINC000005761309	560202956	/nfs/dbraw/zinc/20/29/56/560202956.db2.gz	LIRMHXHUVGJKBB-RGEPLVOSSA-N	-1	0	278.692	-0.254	1	0	in-vitro	CBAFRM
Nc1cc2ncn(CCOC[P@@](=O)([O-])O)c2c(=O)[nH]1	ZINC000096901778	185127590	/nfs/dbraw/zinc/12/75/90/185127590.db2.gz	FXMLFSBKBVSZSR-UHFFFAOYSA-N	-1	0	288.200	-0.541	1	0		CBAFRM
COC(=O)[C@@H](CC(=O)N[C@H](CO)C(=O)[O-])CC(C)C	ZINC000169325422	188658669	/nfs/dbraw/zinc/65/86/69/188658669.db2.gz	JBCHSUHQGWKTER-RKDXNWHRSA-N	-1	0	275.301	-0.227	1	0		CBAFRM
C[C@@H](O)[C@H](NC(=O)Nc1ncnc2n[nH]cc21)C(=O)[O-]	ZINC000169338994	188659945	/nfs/dbraw/zinc/65/99/45/188659945.db2.gz	PPQNJCAXPOLKKQ-XINAWCOVSA-N	-1	0	280.244	-0.692	1	0		CBAFRM
O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000169300022	304155403	/nfs/dbraw/zinc/15/54/03/304155403.db2.gz	XIRXKFDSWCTJQG-UNQZSWDGSA-N	-1	0	299.348	-0.187	1	0		CBAFRM
CC[C@H](C)[C@@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@@H]21	ZINC000005092870	170066013	/nfs/dbraw/zinc/06/60/13/170066013.db2.gz	ICMJHKHITZRDSC-ZTYPAOSTSA-N	-1	0	256.262	-0.524	1	0		CBAFRM
NS(=O)(=O)NC[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000013492368	170556219	/nfs/dbraw/zinc/55/62/19/170556219.db2.gz	RHTHQIWAOPVXGK-VIFPVBQESA-N	-1	0	258.299	-0.277	1	0		CBAFRM
C[C@H](O)[C@H]1C(=O)N2[C@@H]1S/C(=C\CO)[C@@H]2C(=O)[O-]	ZINC000026295539	171479053	/nfs/dbraw/zinc/47/90/53/171479053.db2.gz	JSFFLJKWWOLRGF-PMYJLPGOSA-N	-1	0	259.283	-0.772	1	0		CBAFRM
CCc1nc2c(nc1CC)C(N)=NS(=O)(=O)[N-]2	ZINC000027316781	171513185	/nfs/dbraw/zinc/51/31/85/171513185.db2.gz	IKUNYCCRGJYNLZ-UHFFFAOYSA-N	-1	0	255.303	-0.023	1	0		CBAFRM
O=C([O-])[C@H]1[C@H]2CC[C@H](O2)[C@H]1C(=O)NCCN1CCOCC1	ZINC000028863909	171578034	/nfs/dbraw/zinc/57/80/34/171578034.db2.gz	RPUKEJQAGJDNFN-QCNOEVLYSA-N	-1	0	298.339	-0.687	1	0		CBAFRM
[NH3+][C@]1(C(=O)[O-])C[C@H](C(=O)[O-])N(Cc2ccccn2)C1	ZINC000029565207	171603955	/nfs/dbraw/zinc/60/39/55/171603955.db2.gz	DBFCNSLCXUQJOU-BXKDBHETSA-N	-1	0	265.269	-0.477	1	0		CBAFRM
N[C@@]1(C(=O)O[C@H]2C=CC=CC2)C=CN(CC(=O)[O-])C(=O)N1	ZINC000086865150	327159488	/nfs/dbraw/zinc/15/94/88/327159488.db2.gz	OXUYJAOSBDYQAV-ZANVPECISA-N	-1	0	293.279	-0.307	2	0		CBAFRM
CC[C@H](C)[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000002562537	574411876	/nfs/dbraw/zinc/41/18/76/574411876.db2.gz	SNCKGJWJABDZHI-ZKWXMUAHSA-N	-1	0	260.290	-0.206	1	0	endogenous,in-man	CBAFRM
CC1(C)[C@H](C(=O)[O-])N2C(=O)[C@@H](CCCO)[C@H]2S1(=O)=O	ZINC000066156424	520648177	/nfs/dbraw/zinc/64/81/77/520648177.db2.gz	SPLPVZJWYWFXCO-BKPPORCPSA-N	-1	0	291.325	-0.796	1	0		CBAFRM
CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000005881895	560203737	/nfs/dbraw/zinc/20/37/37/560203737.db2.gz	NYVWCRXGMKGTQZ-MNOVXSKESA-N	-1	0	294.311	-0.468	1	0	in-vitro	CBAFRM
CC(C)[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])/C(Cl)=C/C(=O)[O-]	ZINC000013368056	560214956	/nfs/dbraw/zinc/21/49/56/560214956.db2.gz	LIRMHXHUVGJKBB-CDGHSHMBSA-N	-1	0	278.692	-0.254	1	0	in-vitro	CBAFRM
CSC[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261368	571738567	/nfs/dbraw/zinc/73/85/67/571738567.db2.gz	UPCDLBPYWXOCOK-NTSWFWBYSA-N	-1	0	264.303	-0.889	1	0	endogenous,in-man	CBAFRM
O=S(=O)([O-])Oc1ccc([C@H](O)CO)cc1O	ZINC000012495156	571694381	/nfs/dbraw/zinc/69/43/81/571694381.db2.gz	MFYFKAXYRXODPL-SSDOTTSWSA-N	-1	0	250.228	-0.401	1	0	endogenous,in-man	CBAFRM
CSC[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000013507470	571702940	/nfs/dbraw/zinc/70/29/40/571702940.db2.gz	UPCDLBPYWXOCOK-WDSKDSINSA-N	-1	0	264.303	-0.889	1	0	endogenous,in-man	CBAFRM
CSC[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261364	571737916	/nfs/dbraw/zinc/73/79/16/571737916.db2.gz	UPCDLBPYWXOCOK-PHDIDXHHSA-N	-1	0	264.303	-0.889	1	0	endogenous,in-man	CBAFRM
[NH3+][C@H](Cc1cnc[nH]1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486978	574415912	/nfs/dbraw/zinc/41/59/12/574415912.db2.gz	ZEKHAUDCFRBDFW-SSDOTTSWSA-N	-1	0	284.272	-0.454	1	0	endogenous,in-vitro	CBAFRM
O=c1[n-]c(=S)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1F	ZINC000095553464	185007828	/nfs/dbraw/zinc/00/78/28/185007828.db2.gz	GEXRNCMFMLEAFL-XVMARJQXSA-N	-1	0	262.262	-0.314	1	0		CBAFRM
CSCCC(NC(=O)[C@@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386086	571804536	/nfs/dbraw/zinc/80/45/36/571804536.db2.gz	SBYRIQFFBGFIPB-YFKPBYRVSA-N	-1	0	263.319	-0.657	1	0	endogenous,in-vitro	CBAFRM
CCCn1nnc(-c2o[n-]c(=O)c2C[C@H]([NH3+])C(=O)[O-])n1	ZINC000013643794	170571968	/nfs/dbraw/zinc/57/19/68/170571968.db2.gz	SFPCQXPSZCJTFF-LURJTMIESA-N	-1	0	282.260	-0.602	1	0		CBAFRM
CCCn1c2ncn(CC(=O)[O-])c2c(=O)n(C)c1=O	ZINC000013827069	170601269	/nfs/dbraw/zinc/60/12/69/170601269.db2.gz	BWFPSXHKZDKRAO-UHFFFAOYSA-N	-1	0	266.257	-0.609	1	0		CBAFRM
NC(=O)CC[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O	ZINC000017058384	170724266	/nfs/dbraw/zinc/72/42/66/170724266.db2.gz	FHBPKFKTFKDXTK-RMAYHROUSA-N	-1	0	294.307	-0.264	1	0		CBAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@H](O)C3CC3)[C@H](C)[C@@H]12	ZINC000027086414	171507030	/nfs/dbraw/zinc/50/70/30/171507030.db2.gz	MKTZLUONXDCEAV-IPXHLRASSA-N	-1	0	281.308	-0.047	1	0		CBAFRM
[NH3+][C@@H](CCSCC[S@@](=O)CC(=O)[O-])C(=O)[O-]	ZINC000034639359	171846779	/nfs/dbraw/zinc/84/67/79/171846779.db2.gz	VLUAEGMTBZLURH-MUCOVADDSA-N	-1	0	269.344	-0.645	1	0		CBAFRM
Cc1cn(CCO[C@H](C)C[P@@](=O)([O-])O)c(=O)[nH]c1=O	ZINC000072177546	176334312	/nfs/dbraw/zinc/33/43/12/176334312.db2.gz	TXZYDRYANYUIEM-MRVPVSSYSA-N	-1	0	292.228	-0.572	1	0		CBAFRM
N[C@]1(C(=O)O[C@H]2C=CC=CC2)C=CN(CC(=O)[O-])C(=O)N1	ZINC000086865152	327159526	/nfs/dbraw/zinc/15/95/26/327159526.db2.gz	OXUYJAOSBDYQAV-TVQRCGJNSA-N	-1	0	293.279	-0.307	2	0		CBAFRM
CSCCC(NC(=O)[C@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486550	574415751	/nfs/dbraw/zinc/41/57/51/574415751.db2.gz	ZFSNQWWBTMQCBK-RXMQYKEDSA-N	-1	0	264.303	-0.057	1	0	endogenous,in-vitro	CBAFRM
O=C([O-])[C@H](Cc1c[nH]cn1)N1C(=O)[C@@H]2CSC[C@@H]2C1=O	ZINC000049110690	526306878	/nfs/dbraw/zinc/30/68/78/526306878.db2.gz	ALVPQQSWBNGNKL-YIZRAAEISA-N	-1	0	295.320	-0.247	1	0		CBAFRM
CC(C)[C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])/C(Cl)=C/C(=O)[O-]	ZINC000013368058	560214961	/nfs/dbraw/zinc/21/49/61/560214961.db2.gz	LIRMHXHUVGJKBB-IZOSAOGQSA-N	-1	0	278.692	-0.254	1	0	in-vitro	CBAFRM
O=S(=O)([O-])Oc1ccc([C@@H](O)CO)cc1O	ZINC000012495162	571694338	/nfs/dbraw/zinc/69/43/38/571694338.db2.gz	MFYFKAXYRXODPL-ZETCQYMHSA-N	-1	0	250.228	-0.401	1	0	endogenous,in-man	CBAFRM
CSCC[C@@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050026847	574414870	/nfs/dbraw/zinc/41/48/70/574414870.db2.gz	JSVOJSPOWNMLHA-NTSWFWBYSA-N	-1	0	264.303	-0.889	1	0	endogenous,in-vitro	CBAFRM
[NH3+][C@H](CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(=O)[O-]	ZINC000050027257	574414941	/nfs/dbraw/zinc/41/49/41/574414941.db2.gz	JBYHYGBHQRJGIA-ZJUUUORDSA-N	-1	0	296.279	-0.694	1	0	endogenous,in-vitro	CBAFRM
[NH3+][C@@H](CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386574	574417623	/nfs/dbraw/zinc/41/76/23/574417623.db2.gz	GTIASILWVZVLKM-ZETCQYMHSA-N	-1	0	284.272	-0.454	1	0	endogenous,in-vitro	CBAFRM
O=C([O-])c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000003897412	351315645	/nfs/dbraw/zinc/31/56/45/351315645.db2.gz	QNUBRHYSSHJWDH-ZRUFSTJUSA-N	-1	0	269.253	-0.764	1	0		CBAFRM
NC(=O)CC[C@@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O	ZINC000017058386	170724365	/nfs/dbraw/zinc/72/43/65/170724365.db2.gz	FHBPKFKTFKDXTK-IUKAMOBKSA-N	-1	0	294.307	-0.264	1	0		CBAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3CCCO[C@H]3[C@H]12	ZINC000026575942	171493271	/nfs/dbraw/zinc/49/32/71/171493271.db2.gz	GJBZNMSEAIFZFM-MCOJJJQWSA-N	-1	0	253.254	-0.275	1	0		CBAFRM
NC1=NS(=O)(=O)[N-]c2nc3c(nc21)CCCC3	ZINC000027323376	171513219	/nfs/dbraw/zinc/51/32/19/171513219.db2.gz	VGTSVLBTOKFXRO-UHFFFAOYSA-N	-1	0	253.287	-0.269	1	0		CBAFRM
O=C([O-])CNC(=O)c1c(O)nc2ccccn2c1=O	ZINC000068201516	527612564	/nfs/dbraw/zinc/61/25/64/527612564.db2.gz	PCDZHLFMSCQCTD-UHFFFAOYSA-N	-1	0	263.209	-0.786	1	0		CBAFRM
[NH3+][C@H](CS[C@H]1C[C@@H](O)C=C[C@@]1(O)CC(=O)[O-])C(=O)[O-]	ZINC000012495923	560212312	/nfs/dbraw/zinc/21/23/12/560212312.db2.gz	SPXVLTDISXZSFM-MCHASIABSA-N	-1	0	291.325	-0.973	1	0	endogenous,in-vitro	CBAFRM
CC[C@@H](C)[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261487	560229744	/nfs/dbraw/zinc/22/97/44/560229744.db2.gz	SNCKGJWJABDZHI-BHNWBGBOSA-N	-1	0	260.290	-0.206	1	0	endogenous,in-vitro	CBAFRM
CSCC[C@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050027253	574414961	/nfs/dbraw/zinc/41/49/61/574414961.db2.gz	JSVOJSPOWNMLHA-RITPCOANSA-N	-1	0	264.303	-0.889	1	0	endogenous,in-vitro	CBAFRM
[NH3+][C@@H](CC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000069486530	574415720	/nfs/dbraw/zinc/41/57/20/574415720.db2.gz	PYVHTCWXTWUMMP-LURJTMIESA-N	-1	0	270.245	-0.845	1	0	endogenous,in-vitro	CBAFRM
[NH3+][C@H](CCC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000100386571	574417601	/nfs/dbraw/zinc/41/76/01/574417601.db2.gz	GTIASILWVZVLKM-SSDOTTSWSA-N	-1	0	284.272	-0.454	1	0	endogenous,in-vitro	CBAFRM
CC[C@@H](C)[C@@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@@H]21	ZINC000005092868	170066098	/nfs/dbraw/zinc/06/60/98/170066098.db2.gz	ICMJHKHITZRDSC-JRTVQGFMSA-N	-1	0	256.262	-0.524	1	0		CBAFRM
Nc1ncnc2c1ncn2OCC/C=C/[P@@](=O)([O-])O	ZINC000005941393	170159616	/nfs/dbraw/zinc/15/96/16/170159616.db2.gz	NDUZBIYAVVGZQH-DUXPYHPUSA-N	-1	0	285.200	-0.081	1	0		CBAFRM
CN1CCN(C(=O)c2ccn(CC(=O)[O-])n2)CC1	ZINC000020316062	171146305	/nfs/dbraw/zinc/14/63/05/171146305.db2.gz	CLINSTJHGQETPE-UHFFFAOYSA-N	-1	0	252.274	-0.645	1	0		CBAFRM
CC(C)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1N[C@H]1C(=O)[O-]	ZINC000026834319	171500414	/nfs/dbraw/zinc/50/04/14/171500414.db2.gz	MJBIERWHRWYNJZ-GARJFASQSA-N	-1	0	299.371	-0.286	1	0		CBAFRM
[NH3+][C@@H](CC[P@@](=O)([O-])C[C@H]1CCOC1=O)C(=O)[O-]	ZINC000049109937	527330778	/nfs/dbraw/zinc/33/07/78/527330778.db2.gz	SKGNYEKKZWGOBE-RQJHMYQMSA-N	-1	0	265.202	-0.378	1	0		CBAFRM
O=c1cc([O-])c2ccccc2n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000103031779	185804783	/nfs/dbraw/zinc/80/47/83/185804783.db2.gz	UISACHGKQFFJGH-FMKGYKFTSA-N	-1	0	293.275	-0.681	1	0		CBAFRM
O=C([O-])[C@@H]1[C@H](C(=O)N2CCN(CCO)CC2)[C@H]2C=C[C@@H]1C2	ZINC000013147289	304159791	/nfs/dbraw/zinc/15/97/91/304159791.db2.gz	ROYMUXAWZLOZIB-LOWDOPEQSA-N	-1	0	294.351	-0.354	1	0		CBAFRM
CC[C@@H](C(=O)[O-])N1C(=O)N[C@@H]2[C@@H]1N(C)C(=O)N2C	ZINC000012418512	286747098	/nfs/dbraw/zinc/74/70/98/286747098.db2.gz	WCZAJXBDDXKDGX-LYFYHCNISA-N	-1	0	256.262	-0.476	2	0		CBAFRM
CC[C@@H](C)[C@H](C(=O)[O-])N1C(=O)N[C@@H]2NC(=O)N[C@@H]21	ZINC000005092872	170065668	/nfs/dbraw/zinc/06/56/68/170065668.db2.gz	ICMJHKHITZRDSC-MVIOUDGNSA-N	-1	0	256.262	-0.524	1	0		CBAFRM
Cc1cn([C@H]2CO[C@@H](CO[P@@H](=O)[O-])O2)c(=O)[nH]c1=O	ZINC000006521277	170209380	/nfs/dbraw/zinc/20/93/80/170209380.db2.gz	CKSMRQXIDNMMCS-RNFRBKRXSA-N	-1	0	292.184	-0.885	1	0		CBAFRM
NS(=O)(=O)c1cccc(N[C@H](CO)C(=O)[O-])c1	ZINC000040379817	174250243	/nfs/dbraw/zinc/25/02/43/174250243.db2.gz	HRESMDVUTXFTHT-MRVPVSSYSA-N	-1	0	260.271	-0.809	1	0		CBAFRM
Cc1cn(CCO[C@@H](C)C[P@@](=O)([O-])O)c(=O)[nH]c1=O	ZINC000072177545	176334165	/nfs/dbraw/zinc/33/41/65/176334165.db2.gz	TXZYDRYANYUIEM-QMMMGPOBSA-N	-1	0	292.228	-0.572	1	0		CBAFRM
[NH3+][C@@H](CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(=O)[O-]	ZINC000050026820	574414866	/nfs/dbraw/zinc/41/48/66/574414866.db2.gz	JBYHYGBHQRJGIA-UWVGGRQHSA-N	-1	0	296.279	-0.694	1	0	endogenous,in-vitro	CBAFRM
O=c1nc2c(I)c[n-]n2c(=O)[nH]1	ZINC000096928223	185132320	/nfs/dbraw/zinc/13/23/20/185132320.db2.gz	QMKQIWPADKSQMH-UHFFFAOYSA-N	-1	0	278.009	-0.272	1	0		CBAFRM
NC(=O)C[C@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100386092	571804440	/nfs/dbraw/zinc/80/44/40/571804440.db2.gz	AZNMOZGTQSTUMC-VIFPVBQESA-N	-1	0	279.296	-0.167	1	0	endogenous,in-vitro	CBAFRM
Nc1nc(CC(=O)[O-])nc2c1nnn2C[C@H]1CCCCO1	ZINC000084688464	178914858	/nfs/dbraw/zinc/91/48/58/178914858.db2.gz	RXYVSDPSAZRHLX-SSDOTTSWSA-N	-1	0	292.299	0.000	1	0		CBAFRM
[NH3+][C@@H](CS[C@@H]1C[C@@H](O)C=C[C@]1(O)CC(=O)[O-])C(=O)[O-]	ZINC000005157170	170071585	/nfs/dbraw/zinc/07/15/85/170071585.db2.gz	SPXVLTDISXZSFM-SDCKUUTBSA-N	-1	0	291.325	-0.973	1	0	in-man	CBAFRM
CCn1nnnc1-c1o[n-]c(=O)c1C[C@@H]([NH3+])C(=O)[O-]	ZINC000013643767	170572160	/nfs/dbraw/zinc/57/21/60/170572160.db2.gz	FMKVWGBJZLZPFM-RXMQYKEDSA-N	-1	0	268.233	-0.992	1	0		CBAFRM
CC(=O)N[C@@H]1[C@H](OC(C)C)OC(C(=O)[O-])=C[C@@H]1O	ZINC000026180912	171474836	/nfs/dbraw/zinc/47/48/36/171474836.db2.gz	QWEIYNCSFWAONZ-OVYXKVPISA-N	-1	0	259.258	-0.398	1	0		CBAFRM
CC[C@@H](SC[C@@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000040476860	174282634	/nfs/dbraw/zinc/28/26/34/174282634.db2.gz	RWSHSVFVUKQBMI-BEXUAGJCSA-N	-1	0	296.341	-0.963	1	0		CBAFRM
COC(=O)CCNS(=O)(=O)[N-]C(=O)OC(C)(C)C	ZINC000040895109	174429417	/nfs/dbraw/zinc/42/94/17/174429417.db2.gz	ZIVVGHLAWCEUJK-UHFFFAOYSA-N	-1	0	282.318	-0.091	1	0		CBAFRM
CSCCC(NC(=O)[C@H](N)CC(N)=O)C(=O)[O-]	ZINC000100386084	574417417	/nfs/dbraw/zinc/41/74/17/574417417.db2.gz	SBYRIQFFBGFIPB-RXMQYKEDSA-N	-1	0	263.319	-0.657	1	0	endogenous,in-vitro	CBAFRM
[NH3+][C@@H](CS[C@H]1C[C@@H](O)C=C[C@@]1(O)CC(=O)[O-])C(=O)[O-]	ZINC000012495919	560212296	/nfs/dbraw/zinc/21/22/96/560212296.db2.gz	SPXVLTDISXZSFM-CIOUSYIGSA-N	-1	0	291.325	-0.973	1	0	endogenous,in-vitro	CBAFRM
[NH3+][C@@H](CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-])C(=O)[O-]	ZINC000050026861	574414858	/nfs/dbraw/zinc/41/48/58/574414858.db2.gz	JBYHYGBHQRJGIA-VHSXEESVSA-N	-1	0	296.279	-0.694	1	0	endogenous,in-vitro	CBAFRM
CSCC[C@@H](NC(=O)C[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000050027306	574415021	/nfs/dbraw/zinc/41/50/21/574415021.db2.gz	JSVOJSPOWNMLHA-PHDIDXHHSA-N	-1	0	264.303	-0.889	1	0	endogenous,in-vitro	CBAFRM
[NH3+][C@H](Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486963	574415923	/nfs/dbraw/zinc/41/59/23/574415923.db2.gz	RLJSEGMSBCMIFN-ZCFIWIBFSA-N	-1	0	270.245	-0.845	1	0	endogenous,in-vitro	CBAFRM
NC(=O)C[C@@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386127	574417469	/nfs/dbraw/zinc/41/74/69/574417469.db2.gz	LYTRAGXSLPPPGH-SECBINFHSA-N	-1	0	295.295	-0.461	1	0	endogenous,in-vitro	CBAFRM
CC[C@@H](C[S@@](=N)(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000169310264	188657062	/nfs/dbraw/zinc/65/70/62/188657062.db2.gz	VGETXURWLRBZAO-KITDARMDSA-N	-1	0	266.319	-0.054	1	0		CBAFRM
O=C([O-])c1ccc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000003897410	304248799	/nfs/dbraw/zinc/24/87/99/304248799.db2.gz	QNUBRHYSSHJWDH-LNFKQOIKSA-N	-1	0	269.253	-0.764	1	0		CBAFRM
CCOC(=O)CN1C[C@]23C=C[C@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O	ZINC000013151343	285760316	/nfs/dbraw/zinc/76/03/16/285760316.db2.gz	HLRQJAXOZIIORA-YTDXRRJTSA-N	-1	0	281.264	-0.584	1	0		CBAFRM
C[C@H](C(=O)[O-])c1nn(C)c2nc(N)nc(O)c2c1=O	ZINC000039233406	174166719	/nfs/dbraw/zinc/16/67/19/174166719.db2.gz	XUKTUWRGSZSUGO-VKHMYHEASA-N	-1	0	265.229	-0.801	1	0		CBAFRM
CC1(C)C(=O)N(CCS(=O)(=O)[O-])CC(=O)N1Cl	ZINC000071341553	176130630	/nfs/dbraw/zinc/13/06/30/176130630.db2.gz	LGKXAPGFOOHSIX-UHFFFAOYSA-N	-1	0	284.721	-0.523	1	0		CBAFRM
O=C([O-])/C(=C/[C@H](O)[C@H](O)[C@H](O)CO)Cc1ccccc1	ZINC000015148240	560228945	/nfs/dbraw/zinc/22/89/45/560228945.db2.gz	ZYSLTUAGDIMLQK-JHEGOVLNSA-N	-1	0	282.292	-0.685	1	0	biogenic,in-vitro	CBAFRM
CC[C@@H](C)[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261483	560229800	/nfs/dbraw/zinc/22/98/00/560229800.db2.gz	SNCKGJWJABDZHI-ZXFLCMHBSA-N	-1	0	260.290	-0.206	1	0	endogenous,in-vitro	CBAFRM
CSC[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261366	571738582	/nfs/dbraw/zinc/73/85/82/571738582.db2.gz	UPCDLBPYWXOCOK-RITPCOANSA-N	-1	0	264.303	-0.889	1	0	endogenous,in-man	CBAFRM
C[C@@H](O)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000003913404	571684070	/nfs/dbraw/zinc/68/40/70/571684070.db2.gz	IQHUITKNHOKGFC-DVVUODLYSA-N	-1	0	266.297	-0.493	1	0	endogenous,in-man	CBAFRM
[NH3+][C@H](CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-])C(=O)[O-]	ZINC000050027320	574415005	/nfs/dbraw/zinc/41/50/05/574415005.db2.gz	JBYHYGBHQRJGIA-NXEZZACHSA-N	-1	0	296.279	-0.694	1	0	endogenous,in-vitro	CBAFRM
CC[C@@H](C)[C@@H](NC(=O)[C@H]([NH3+])CCC(=O)[O-])C(=O)[O-]	ZINC000069485820	574415529	/nfs/dbraw/zinc/41/55/29/574415529.db2.gz	SNFUTDLOCQQRQD-ZXFLCMHBSA-N	-1	0	260.290	-0.206	1	0	endogenous,in-man	CBAFRM
CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)OCC(=O)[O-]	ZINC000095562862	185009293	/nfs/dbraw/zinc/00/92/93/185009293.db2.gz	OSYOVGIYSURCJJ-VIFPVBQESA-N	-1	0	288.300	-0.719	1	0		CBAFRM
COC(=O)[C@H](CC(C)C)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000169325428	188658498	/nfs/dbraw/zinc/65/84/98/188658498.db2.gz	QEMQNAQGXUOZQK-HTQZYQBOSA-N	-1	0	261.274	-0.617	1	0		CBAFRM
[NH3+][C@@H](CS[C@@H]1C[C@@H](O)C=C[C@@]1(O)CC(=O)[O-])C(=O)[O-]	ZINC000005157173	170071969	/nfs/dbraw/zinc/07/19/69/170071969.db2.gz	SPXVLTDISXZSFM-LITAXDCLSA-N	-1	0	291.325	-0.973	1	0	endogenous,in-man	CBAFRM
CC(C)n1nnc(-c2o[n-]c(=O)c2C[C@@H]([NH3+])C(=O)[O-])n1	ZINC000013643797	170571940	/nfs/dbraw/zinc/57/19/40/170571940.db2.gz	JLSSNIZWTYHLRK-ZCFIWIBFSA-N	-1	0	282.260	-0.431	1	0		CBAFRM
NC(N)=NNS(=O)(=O)c1ccccc1C(=O)[O-]	ZINC000013808158	170596675	/nfs/dbraw/zinc/59/66/75/170596675.db2.gz	KECDCWFBWJBCDV-UHFFFAOYSA-N	-1	0	258.259	-0.939	1	0		CBAFRM
CC(=O)N(CCn1cnc2c1ncnc2N)CC(=O)[O-]	ZINC000013860031	170605308	/nfs/dbraw/zinc/60/53/08/170605308.db2.gz	LWDVEOLHKYFSLT-UHFFFAOYSA-N	-1	0	278.272	-0.658	1	0		CBAFRM
Cc1cn([C@H]2CC[N@H+](CP(=O)([O-])[O-])C2)c(=O)[nH]c1=O	ZINC000045389018	175373616	/nfs/dbraw/zinc/37/36/16/175373616.db2.gz	BTJHOZXEILIZQP-QMMMGPOBSA-N	-1	0	289.228	-0.773	1	0		CBAFRM
Cc1cc2c(c([N-]S(C)(=O)=O)nn2C)c(=O)[nH]1	ZINC000072107563	176316919	/nfs/dbraw/zinc/31/69/19/176316919.db2.gz	NTZMUDOTXIJVAO-UHFFFAOYSA-N	-1	0	256.287	-0.058	1	0		CBAFRM
O=C([O-])[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000040165248	571759337	/nfs/dbraw/zinc/75/93/37/571759337.db2.gz	HIXLLXLCNONZRH-BYNIDDHOSA-N	-1	0	298.291	-0.862	1	0	endogenous,in-man	CBAFRM
O=C([O-])c1ccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000003897411	351315446	/nfs/dbraw/zinc/31/54/46/351315446.db2.gz	QNUBRHYSSHJWDH-VLEAKVRGSA-N	-1	0	269.253	-0.764	1	0		CBAFRM
O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(CCO)CC1	ZINC000169366983	304155556	/nfs/dbraw/zinc/15/55/56/304155556.db2.gz	ROYMUXAWZLOZIB-QNWHQSFQSA-N	-1	0	294.351	-0.354	1	0		CBAFRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000100768336	304210011	/nfs/dbraw/zinc/21/00/11/304210011.db2.gz	XIRXKFDSWCTJQG-GEVSDDDWSA-N	-1	0	299.348	-0.187	1	0		CBAFRM
CCCn1c2ncn(CCC(=O)[O-])c2c(=O)n(C)c1=O	ZINC000013827071	170601295	/nfs/dbraw/zinc/60/12/95/170601295.db2.gz	PQWHCFBDCLIEPE-UHFFFAOYSA-N	-1	0	280.284	-0.219	1	0		CBAFRM
O=C([O-])[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)NCCN1CCOCC1	ZINC000028863905	171578118	/nfs/dbraw/zinc/57/81/18/171578118.db2.gz	RPUKEJQAGJDNFN-USZNOCQGSA-N	-1	0	298.339	-0.687	1	0		CBAFRM
[NH3+][C@H](CCSCCOC[P@@](=O)([O-])O)C(=O)[O-]	ZINC000040565472	174337154	/nfs/dbraw/zinc/33/71/54/174337154.db2.gz	FYPKAPNPOLNLQI-ZCFIWIBFSA-N	-1	0	273.247	-0.327	1	0		CBAFRM
CSCCC(NC(=O)[C@@H]([NH3+])CC(=O)[O-])C(=O)[O-]	ZINC000069486553	574415749	/nfs/dbraw/zinc/41/57/49/574415749.db2.gz	ZFSNQWWBTMQCBK-YFKPBYRVSA-N	-1	0	264.303	-0.057	1	0	endogenous,in-vitro	CBAFRM
CC[C@H](C)[C@@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261485	560229782	/nfs/dbraw/zinc/22/97/82/560229782.db2.gz	SNCKGJWJABDZHI-LKEWCRSYSA-N	-1	0	260.290	-0.206	1	0	endogenous,in-vitro	CBAFRM
CSCC[C@H](NC(=O)C[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000013545160	574413341	/nfs/dbraw/zinc/41/33/41/574413341.db2.gz	JSVOJSPOWNMLHA-WDSKDSINSA-N	-1	0	264.303	-0.889	1	0	endogenous,in-vitro	CBAFRM
[NH3+][C@H](CC(=O)[O-])C(=O)NC(Cc1c[nH]cn1)C(=O)[O-]	ZINC000069486525	574415707	/nfs/dbraw/zinc/41/57/07/574415707.db2.gz	PYVHTCWXTWUMMP-ZCFIWIBFSA-N	-1	0	270.245	-0.845	1	0	endogenous,in-vitro	CBAFRM
CCOC(=O)c1noc2ncn(CC(=O)[O-])c(=O)c12	ZINC000008609342	170342576	/nfs/dbraw/zinc/34/25/76/170342576.db2.gz	LADNWXOHXMRZTB-UHFFFAOYSA-N	-1	0	267.197	-0.354	1	0		CBAFRM
Nc1ncnc2c1ncn2CCCOCC(=O)[O-]	ZINC000013860017	170605428	/nfs/dbraw/zinc/60/54/28/170605428.db2.gz	FKQCJYCSHIYYNP-UHFFFAOYSA-N	-1	0	251.246	-0.100	1	0		CBAFRM
CC(=O)N[C@@H]1[C@H](O)C=C(C(=O)[O-])O[C@@H]1OC(C)C	ZINC000040440259	174263164	/nfs/dbraw/zinc/26/31/64/174263164.db2.gz	QWEIYNCSFWAONZ-ZOFUNIGCSA-N	-1	0	259.258	-0.398	1	0		CBAFRM
Cc1cn([C@@H]2CC[N@H+](CP(=O)([O-])[O-])C2)c(=O)[nH]c1=O	ZINC000045389014	175374269	/nfs/dbraw/zinc/37/42/69/175374269.db2.gz	BTJHOZXEILIZQP-MRVPVSSYSA-N	-1	0	289.228	-0.773	1	0		CBAFRM
[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NC(CCC(=O)[O-])C(=O)[O-]	ZINC000069486979	574415943	/nfs/dbraw/zinc/41/59/43/574415943.db2.gz	ZEKHAUDCFRBDFW-ZETCQYMHSA-N	-1	0	284.272	-0.454	1	0	endogenous,in-vitro	CBAFRM
CC(O)(O)N(c1ccccc1C(=O)[O-])C(C)(O)O	ZINC000086860377	179360783	/nfs/dbraw/zinc/36/07/83/179360783.db2.gz	WFOBPXBXZDHZRP-UHFFFAOYSA-N	-1	0	257.242	-0.492	2	0		CBAFRM
Nc1ncnc2c1ncn2C[C@H](/C=C/[P@@](=O)([O-])O)CO	ZINC000005941356	170159789	/nfs/dbraw/zinc/15/97/89/170159789.db2.gz	PBUWHWYLEDNCMN-HIXXPVPXSA-N	-1	0	299.227	-0.292	1	0		CBAFRM
CC[C@H](SC[C@@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000040476859	174283039	/nfs/dbraw/zinc/28/30/39/174283039.db2.gz	RWSHSVFVUKQBMI-ABBMGWFNSA-N	-1	0	296.341	-0.963	1	0		CBAFRM
C[C@]12C=C[C@]3(O1)[C@H](C(=O)N1CCCO[C@H]13)[C@@H]2C(=O)[O-]	ZINC000013151261	300856785	/nfs/dbraw/zinc/85/67/85/300856785.db2.gz	JYQCSJSOEZQAJI-PHYYRFHUSA-N	-1	0	265.265	-0.011	1	0		CBAFRM
CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000069485882	574415527	/nfs/dbraw/zinc/41/55/27/574415527.db2.gz	KTGFOCFYOZQVRJ-ZXFLCMHBSA-N	-1	0	260.290	-0.206	1	0	endogenous,in-vitro	CBAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3COCC[C@@H]3[C@H]12	ZINC000026575867	171493102	/nfs/dbraw/zinc/49/31/02/171493102.db2.gz	FARBJJBSBKDJOT-HSLWUYEYSA-N	-1	0	253.254	-0.417	1	0		CBAFRM
O=C([O-])COn1c(=O)[nH]c2cc(Cl)ccc2c1=O	ZINC000035050327	171952250	/nfs/dbraw/zinc/95/22/50/171952250.db2.gz	WGSPCVAECQQJAO-UHFFFAOYSA-N	-1	0	270.628	-0.144	1	0		CBAFRM
C[C@H](C[P@@](=O)([O-])O)OCCn1ccc(N)nc1=O	ZINC000072177431	176334233	/nfs/dbraw/zinc/33/42/33/176334233.db2.gz	IJDHAQBDHWDBSU-SSDOTTSWSA-N	-1	0	277.217	-0.592	1	0		CBAFRM
CSCC[C@@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100387564	574417980	/nfs/dbraw/zinc/41/79/80/574417980.db2.gz	BTJUATHKXBZASA-RXMQYKEDSA-N	-1	0	264.303	-0.057	1	0	endogenous,in-vitro	CBAFRM
CC(C)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])/C(Cl)=C/C(=O)[O-]	ZINC000001545062	560182016	/nfs/dbraw/zinc/18/20/16/560182016.db2.gz	LIRMHXHUVGJKBB-AEDVTNKESA-N	-1	0	278.692	-0.254	1	0	in-vitro	CBAFRM
Cc1c([O-])c(C[NH3+])c(COP(=O)([O-])[O-])c[n+]1C	ZINC000006232635	560205509	/nfs/dbraw/zinc/20/55/09/560205509.db2.gz	BDHMQTZHNOSTBZ-UHFFFAOYSA-O	-1	0	263.210	-0.407	1	0	in-vitro	CBAFRM
CC[C@H](C)[C@H](NC(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000015261489	560229776	/nfs/dbraw/zinc/22/97/76/560229776.db2.gz	SNCKGJWJABDZHI-OOZYFLPDSA-N	-1	0	260.290	-0.206	1	0	endogenous,in-vitro	CBAFRM
[NH3+][C@@H](Cc1c[nH]cn1)C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000069486967	574415934	/nfs/dbraw/zinc/41/59/34/574415934.db2.gz	RLJSEGMSBCMIFN-LURJTMIESA-N	-1	0	270.245	-0.845	1	0	endogenous,in-vitro	CBAFRM
NC(=O)C[C@@H](N)C(=O)NC(Cc1ccccc1)C(=O)[O-]	ZINC000100386090	574417440	/nfs/dbraw/zinc/41/74/40/574417440.db2.gz	AZNMOZGTQSTUMC-SECBINFHSA-N	-1	0	279.296	-0.167	1	0	endogenous,in-vitro	CBAFRM
C[C@@H](O)[C@@H](C(=O)[O-])N1C(=O)[C@H]2CCCC[C@@H]2C1=O	ZINC000103179710	185814370	/nfs/dbraw/zinc/81/43/70/185814370.db2.gz	YZRNDUASCRBMLX-XGEHTFHBSA-N	-1	0	255.270	-0.004	1	0		CBAFRM
[NH3+][C@@H](CS[C@@H]1C[C@H](O)C=C[C@@]1(O)CC(=O)[O-])C(=O)[O-]	ZINC000005134842	170069354	/nfs/dbraw/zinc/06/93/54/170069354.db2.gz	SPXVLTDISXZSFM-FBSDJGSXSA-N	-1	0	291.325	-0.973	1	0	in-man	CBAFRM
[NH3+][C@@H](CS[C@@H]1C[C@H](O)C=C[C@]1(O)CC(=O)[O-])C(=O)[O-]	ZINC000005134839	170069749	/nfs/dbraw/zinc/06/97/49/170069749.db2.gz	SPXVLTDISXZSFM-UVMAFCGOSA-N	-1	0	291.325	-0.973	1	0	in-man	CBAFRM
Nc1cc2c(ncn2CCOC[P@@](=O)([O-])O)c(N)n1	ZINC000005973886	170164493	/nfs/dbraw/zinc/16/44/93/170164493.db2.gz	JRUXMKVJBBRHTB-UHFFFAOYSA-N	-1	0	287.216	-0.253	1	0		CBAFRM
O=C([O-])[C@]1(O)C=C(c2cccnc2)[C@@H](O)[C@H](O)C1	ZINC000013648330	170572885	/nfs/dbraw/zinc/57/28/85/170572885.db2.gz	UENDUKMAYCPERY-FOGDFJRCSA-N	-1	0	251.238	-0.594	1	0		CBAFRM
NC(=O)CC[C@@H](C(=O)[O-])N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O	ZINC000017058381	170724174	/nfs/dbraw/zinc/72/41/74/170724174.db2.gz	FHBPKFKTFKDXTK-IHFUKEFASA-N	-1	0	294.307	-0.264	1	0		CBAFRM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C3COCC[C@H]3[C@H]12	ZINC000026576854	171493189	/nfs/dbraw/zinc/49/31/89/171493189.db2.gz	FARBJJBSBKDJOT-SQEXRHODSA-N	-1	0	253.254	-0.417	1	0		CBAFRM
CC(C)NC(=O)N1CC[C@@H]2[C@H]1C(=O)N2S(=O)(=O)[O-]	ZINC000072110082	176317499	/nfs/dbraw/zinc/31/74/99/176317499.db2.gz	SGVCCVFJHZXFRU-RQJHMYQMSA-N	-1	0	277.302	-0.808	1	0		CBAFRM
C[C@@H](C[P@@](=O)([O-])O)OCCn1ccc(N)nc1=O	ZINC000072177430	176334277	/nfs/dbraw/zinc/33/42/77/176334277.db2.gz	IJDHAQBDHWDBSU-ZETCQYMHSA-N	-1	0	277.217	-0.592	1	0		CBAFRM
N[C@@]1(C(=O)O[C@@H]2C=CC=CC2)C=CN(CC(=O)[O-])C(=O)N1	ZINC000086865151	327159424	/nfs/dbraw/zinc/15/94/24/327159424.db2.gz	OXUYJAOSBDYQAV-RNCFNFMXSA-N	-1	0	293.279	-0.307	2	0		CBAFRM
[NH3+][C@@H](CC[P@@](=O)([O-])C[C@@H]1CCOC1=O)C(=O)[O-]	ZINC000049109935	527330746	/nfs/dbraw/zinc/33/07/46/527330746.db2.gz	SKGNYEKKZWGOBE-BQBZGAKWSA-N	-1	0	265.202	-0.378	1	0		CBAFRM
O=C([O-])C[C@]12O[C@@H]3C=CCCO[C@@H]3[C@H]1C[NH2+][C@@H]2C(=O)[O-]	ZINC000049583090	527637191	/nfs/dbraw/zinc/63/71/91/527637191.db2.gz	PMQLYAXEAUZRDC-NSOMGTDFSA-N	-1	0	283.280	-0.384	1	0		CBAFRM
CSCC[C@H](NC(C)=O)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000002530716	560187535	/nfs/dbraw/zinc/18/75/35/560187535.db2.gz	OZKDOJHYOCOSLS-XPUUQOCRSA-N	-1	0	262.331	-0.167	1	0	in-vitro	CBAFRM
NC(=O)C[C@H](N)C(=O)NC(Cc1ccc(O)cc1)C(=O)[O-]	ZINC000100386130	574417485	/nfs/dbraw/zinc/41/74/85/574417485.db2.gz	LYTRAGXSLPPPGH-VIFPVBQESA-N	-1	0	295.295	-0.461	1	0	endogenous,in-vitro	CBAFRM
CSCC[C@H]([NH3+])C(=O)NC(CC(=O)[O-])C(=O)[O-]	ZINC000100387568	574418014	/nfs/dbraw/zinc/41/80/14/574418014.db2.gz	BTJUATHKXBZASA-YFKPBYRVSA-N	-1	0	264.303	-0.057	1	0	endogenous,in-vitro	CBAFRM
CC(C)n1nnc(-c2o[n-]c(=O)c2C[C@H]([NH3+])C(=O)[O-])n1	ZINC000013643800	581099129	/nfs/dbraw/zinc/09/91/29/581099129.db2.gz	JLSSNIZWTYHLRK-LURJTMIESA-N	-1	0	282.260	-0.431	1	0		CBAFRM
CCCn1nnc(-c2o[n-]c(=O)c2C[C@@H]([NH3+])C(=O)[O-])n1	ZINC000013643791	581099114	/nfs/dbraw/zinc/09/91/14/581099114.db2.gz	SFPCQXPSZCJTFF-ZCFIWIBFSA-N	-1	0	282.260	-0.602	1	0		CBAFRM
O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)N1CCN(CCO)CC1	ZINC000013147290	351336196	/nfs/dbraw/zinc/33/61/96/351336196.db2.gz	ROYMUXAWZLOZIB-RNJOBUHISA-N	-1	0	294.351	-0.354	1	0		CBAFRM
CN1C(=O)N(C)[C@@H]2NC(=O)N(CCCC(=O)[O-])[C@H]21	ZINC000000077251	169528100	/nfs/dbraw/zinc/52/81/00/169528100.db2.gz	FRNRDIKOHUHWGM-JGVFFNPUSA-N	-1	0	256.262	-0.474	1	0		CBAFRM
C[C@@H]1O[C@@H](Nc2ccc(C(=O)[O-])cc2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000028760343	171573067	/nfs/dbraw/zinc/57/30/67/171573067.db2.gz	WOQRPBXJCRJRBC-JYKCKQTKSA-N	-1	0	283.280	-0.376	1	0		CBAFRM
O=C([O-])CCNC(=O)[C@H](Cc1ccccc1)[NH2+]CC(=O)[O-]	ZINC000033963584	171828215	/nfs/dbraw/zinc/82/82/15/171828215.db2.gz	NRFZUXDTHMEYQN-NSHDSACASA-N	-1	0	294.307	-0.137	1	0		CBAFRM
[NH3+][C@H](CCS(=O)(=O)CCCCC(=O)[O-])C(=O)[O-]	ZINC000035994552	172427447	/nfs/dbraw/zinc/42/74/47/172427447.db2.gz	JFJYWHSIJLCUCX-SSDOTTSWSA-N	-1	0	267.303	-0.542	1	0		CBAFRM
N[C@]1(C(=O)O[C@@H]2C=CC=CC2)C=CN(CC(=O)[O-])C(=O)N1	ZINC000086865153	327159446	/nfs/dbraw/zinc/15/94/46/327159446.db2.gz	OXUYJAOSBDYQAV-NOZJJQNGSA-N	-1	0	293.279	-0.307	2	0		CBAFRM
CC[C@H](C)[C@@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000034257814	574414192	/nfs/dbraw/zinc/41/41/92/574414192.db2.gz	SNCKGJWJABDZHI-ACLDMZEESA-N	-1	0	260.290	-0.206	1	0	endogenous,in-man	CBAFRM