smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCO)CCN(C)C(=O)[C@H]1CC(C(=O)[O-])=NO1	ZINC000691369609	954682042	/nfs/dbraw/zinc/68/20/42/954682042.db2.gz	CEIUOCHFJIGOLC-SECBINFHSA-N	-1	3	273.289	-1.402	10	0		CAAEHM
NC(=O)C[C@H]1CCN([C@@H]2CCN(CC(=O)[O-])C2=O)C1	ZINC000694913153	954799580	/nfs/dbraw/zinc/79/95/80/954799580.db2.gz	UPVDTQLORWYJIN-RKDXNWHRSA-N	-1	3	269.301	-1.131	10	0		CAAEHM
CNC(=O)[C@@H]1CCN([C@H]2CCN(CC(=O)[O-])C2=O)C1	ZINC000694950974	954800082	/nfs/dbraw/zinc/80/00/82/954800082.db2.gz	BOONFYQRHUBANB-BDAKNGLRSA-N	-1	3	269.301	-1.260	10	0		CAAEHM
CN1CC[C@](O)(CNCCS(=O)(=O)CC(=O)[O-])C1	ZINC000705700676	954939572	/nfs/dbraw/zinc/93/95/72/954939572.db2.gz	OPRGRTIKGZCWLW-JTQLQIEISA-N	-1	3	280.346	-1.858	10	0		CAAEHM
CN(C)CCN(CC(=O)[O-])C(=O)c1cn(C)c(=O)n1C	ZINC000710461677	955026824	/nfs/dbraw/zinc/02/68/24/955026824.db2.gz	REHNGBONWHSZJT-UHFFFAOYSA-N	-1	3	284.316	-1.188	10	0		CAAEHM
CO[C@H](C(=O)[O-])C(=O)N1CCN2C[C@H](O)C[C@H]2C1	ZINC000713242938	955083698	/nfs/dbraw/zinc/08/36/98/955083698.db2.gz	XBMYWEPMAINEQF-YIZRAAEISA-N	-1	3	258.274	-1.637	10	0		CAAEHM
CN1CC[C@H]1CNCCS(=O)(=O)CC(=O)[O-]	ZINC000710255789	969045866	/nfs/dbraw/zinc/04/58/66/969045866.db2.gz	MZSXVBKMRIKAEO-QMMMGPOBSA-N	-1	3	250.320	-1.221	10	0		CAAEHM
COC[C@@](C)(NC(=O)[C@@H]1CNCCN1C)C(=O)[O-]	ZINC000686125125	976098998	/nfs/dbraw/zinc/09/89/98/976098998.db2.gz	ISAJJJROZPUYRR-GZMMTYOYSA-N	-1	3	259.306	-1.504	10	0		CAAEHM
CN1CCNC[C@H]1C(=O)NCC1(C(=O)[O-])CCOCC1	ZINC000686123682	976099704	/nfs/dbraw/zinc/09/97/04/976099704.db2.gz	RWLGRPBPGTYMBH-JTQLQIEISA-N	-1	3	285.344	-1.112	10	0		CAAEHM
COC[C@](C)(NC(=O)[C@@H]1CNCCN1C)C(=O)[O-]	ZINC000686125129	976099914	/nfs/dbraw/zinc/09/99/14/976099914.db2.gz	ISAJJJROZPUYRR-KWQFWETISA-N	-1	3	259.306	-1.504	10	0		CAAEHM
CN1CCNC[C@H]1C(=O)N1CCO[C@@H](CC(=O)[O-])C1	ZINC000686129740	976101560	/nfs/dbraw/zinc/10/15/60/976101560.db2.gz	YFVMMXBUKIUIDP-UWVGGRQHSA-N	-1	3	271.317	-1.408	10	0		CAAEHM
NC(=O)[C@@H]1CN(Cc2ccc(C(=O)[O-])o2)C[C@H]1C(N)=O	ZINC000703534617	977170388	/nfs/dbraw/zinc/17/03/88/977170388.db2.gz	YJRWIPYCHDXLJX-HTQZYQBOSA-N	-1	3	281.268	-1.004	10	0		CAAEHM
NC(=O)[C@H]1CN(Cc2ccc(C(=O)[O-])o2)C[C@H]1C(N)=O	ZINC000703534619	977170408	/nfs/dbraw/zinc/17/04/08/977170408.db2.gz	YJRWIPYCHDXLJX-OCAPTIKFSA-N	-1	3	281.268	-1.004	10	0		CAAEHM
NC(C(=O)NCCn1cc(C(=O)[O-])nn1)C(F)(F)F	ZINC000705549974	977281848	/nfs/dbraw/zinc/28/18/48/977281848.db2.gz	IOTDTBNIBXHCEZ-RXMQYKEDSA-N	-1	3	281.194	-1.018	10	0		CAAEHM
O=C([O-])[C@@]1(O)CCN(CCN2C(=O)CCC2=O)C1	ZINC000706441279	977321667	/nfs/dbraw/zinc/32/16/67/977321667.db2.gz	SGZNOIQJWCBTCJ-LLVKDONJSA-N	-1	3	256.258	-1.343	10	0		CAAEHM
O=C([O-])[C@@]1(O)CCN(CCN2C(=O)CNC2=O)C1	ZINC000706479424	977339000	/nfs/dbraw/zinc/33/90/00/977339000.db2.gz	JPVVDLVOOKJYOA-SNVBAGLBSA-N	-1	3	257.246	-1.940	10	0		CAAEHM
CN1CC(C(=O)N2CCN(CC(=O)[O-])CC2)=NC1=O	ZINC000708320823	977422467	/nfs/dbraw/zinc/42/24/67/977422467.db2.gz	JTXINWNZXLOMJT-UHFFFAOYSA-N	-1	3	268.273	-1.032	10	0		CAAEHM
N[C@@H](CC(=O)[O-])C(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000082554995	178089663	/nfs/dbraw/zinc/08/96/63/178089663.db2.gz	PIAOZKLHYVWMSJ-RITPCOANSA-N	-1	3	250.276	-1.908	10	0		CAAEHM
N[C@@H](CC(=O)[O-])C(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000082554996	178089932	/nfs/dbraw/zinc/08/99/32/178089932.db2.gz	PIAOZKLHYVWMSJ-WDSKDSINSA-N	-1	3	250.276	-1.908	10	0		CAAEHM
CN(C(=O)[C@H](N)CC(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000082572089	178110034	/nfs/dbraw/zinc/11/00/34/178110034.db2.gz	VTKRICHRTAYVMS-NKWVEPMBSA-N	-1	3	264.303	-1.566	10	0		CAAEHM
NC(=O)C[C@@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000040487061	571763957	/nfs/dbraw/zinc/76/39/57/571763957.db2.gz	FFMIYIMKQIMDPK-RQJHMYQMSA-N	-1	3	269.261	-2.276	10	0	endogenous,in-man	CAAEHM
NC(=O)C[C@@H](N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027764	571769012	/nfs/dbraw/zinc/76/90/12/571769012.db2.gz	FFMIYIMKQIMDPK-RNFRBKRXSA-N	-1	3	269.261	-2.276	10	0	endogenous,in-man	CAAEHM
O=C([O-])CCCCCN1C[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	ZINC000022054075	304046386	/nfs/dbraw/zinc/04/63/86/304046386.db2.gz	KTNVTDIFZTZBJY-PKZYVASSSA-N	-1	3	277.317	-1.609	10	0	in-vitro	CAAEHM
O=C([O-])CCCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@@H]1CO	ZINC000002379112	304046430	/nfs/dbraw/zinc/04/64/30/304046430.db2.gz	KTNVTDIFZTZBJY-QSFUFRPTSA-N	-1	3	277.317	-1.609	10	0		CAAEHM
C[C@H]1O[C@@H](n2cc(Cl)c(=O)[n-]c2=O)[C@H](O)[C@H]1O	ZINC000022054460	291241287	/nfs/dbraw/zinc/24/12/87/291241287.db2.gz	GYDDKOLSWBGKSZ-YTKLMKCDSA-N	-1	3	262.649	-1.171	10	0	in-vitro	CAAEHM
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000002567650	372763522	/nfs/dbraw/zinc/76/35/22/372763522.db2.gz	BUANFPRKJKJSRR-ACZMJKKPSA-N	-1	3	288.304	-2.327	10	0		CAAEHM
O=c1[n-]ncc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000006718838	372770424	/nfs/dbraw/zinc/77/04/24/372770424.db2.gz	RGGMSDLTIBZPLV-VPCXQMTMSA-N	-1	3	268.229	-2.269	10	0		CAAEHM
CC(C)OC(=O)[C@@H](CO)NC(=O)[C@@H](N)CC(=O)[O-]	ZINC000146018141	372774385	/nfs/dbraw/zinc/77/43/85/372774385.db2.gz	QHXUBJIEVLQAKR-NKWVEPMBSA-N	-1	3	262.262	-1.783	10	0		CAAEHM
N[C@@H](CC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])C(=O)[O-]	ZINC000002560979	372777323	/nfs/dbraw/zinc/77/73/23/372777323.db2.gz	QGNYWQOMJSTUQZ-BQBZGAKWSA-N	-1	3	261.278	-1.513	10	0	endogenous,in-man	CAAEHM
C[C@@]1(O)[C@H](n2cnc3c2nc[n-]c3=O)O[C@H](CO)[C@@H]1O	ZINC000097975445	372803096	/nfs/dbraw/zinc/80/30/96/372803096.db2.gz	IZDKLIPLXAIBNF-DREVHPFMSA-N	-1	3	282.256	-1.879	10	0		CAAEHM
O=c1ccc2cn([C@H]3C[C@@H](O)[C@@H](CO)O3)c(=O)nc2[n-]1	ZINC000043771847	372830106	/nfs/dbraw/zinc/83/01/06/372830106.db2.gz	HVLCOPJJBYXLCO-NQMVMOMDSA-N	-1	3	279.252	-1.275	10	0		CAAEHM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1Cl	ZINC000013518145	372832647	/nfs/dbraw/zinc/83/26/47/372832647.db2.gz	LDCUBKKZHSYQTJ-MNCSTQPFSA-N	-1	3	278.648	-2.199	10	0	in-vitro	CAAEHM
Nc1n[n-]c(=O)c2ncn([C@H]3C[C@@H](O)[C@@H](CO)O3)c21	ZINC000043771722	372878445	/nfs/dbraw/zinc/87/84/45/372878445.db2.gz	NBOYANBIEGQORB-HSUXUTPPSA-N	-1	3	267.245	-1.658	10	0		CAAEHM
CCN1C[C@H](C(=O)N2CC[C@@]3(C2)NC(=O)[N-]C3=O)CC1=O	ZINC000084795905	372903449	/nfs/dbraw/zinc/90/34/49/372903449.db2.gz	SFDIEMWIHGJKIQ-OQPBUACISA-N	-1	3	294.311	-1.335	10	0		CAAEHM
C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C[C@@H]1NC[C@H](C(=O)[O-])S1	ZINC000044170820	372914993	/nfs/dbraw/zinc/91/49/93/372914993.db2.gz	LPOYXTWWFNURSG-MVEQLIQHSA-N	-1	3	281.330	-2.044	10	0		CAAEHM
NC(=O)[C@H](N)Cn1cc(Br)c(=O)[n-]c1=O	ZINC000127837386	372916184	/nfs/dbraw/zinc/91/61/84/372916184.db2.gz	YFKFLUYRQGLCKJ-SCSAIBSYSA-N	-1	3	277.078	-1.888	10	0		CAAEHM
CC(C)[C@H](N)C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-]	ZINC000137349548	372959998	/nfs/dbraw/zinc/95/99/98/372959998.db2.gz	AGGWFDNPHKLBBV-YUMQZZPRSA-N	-1	3	274.321	-1.012	10	0		CAAEHM
CO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](N)[C@@H]([C@H](O)[C@H](O)CO)O1	ZINC000016123789	372997247	/nfs/dbraw/zinc/99/72/47/372997247.db2.gz	OMVQZDUAKZZNEF-LNSOWFDVSA-N	-1	3	281.261	-3.395	10	0		CAAEHM
CC(=O)N[C@H]1[C@H](N)C=C(C(=O)[O-])O[C@@H]1[C@@H](O)[C@@H](O)CO	ZINC000012503458	373355051	/nfs/dbraw/zinc/35/50/51/373355051.db2.gz	NKENBBIXEGPQLS-JDHIKQJOSA-N	-1	3	290.272	-3.100	10	0		CAAEHM
C[C@H](NC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-]	ZINC000575232476	373561217	/nfs/dbraw/zinc/56/12/17/373561217.db2.gz	UEKCFAIUNCFLEA-OLZYGLLZSA-N	-1	3	251.235	-3.149	10	0		CAAEHM
NC(=O)C[C@@H](N[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000026468878	373630969	/nfs/dbraw/zinc/63/09/69/373630969.db2.gz	XWNJCNALTNAKBP-NTSWFWBYSA-N	-1	3	250.276	-1.908	10	0		CAAEHM
CC(C)[C@H](NC1(CNC(=O)CN)COC1)C(=O)[O-]	ZINC000584613151	373657791	/nfs/dbraw/zinc/65/77/91/373657791.db2.gz	GYYZXGUUADMJJW-VIFPVBQESA-N	-1	3	259.306	-1.471	10	0		CAAEHM
C[C@@H](O[C@@H]1[C@H](N)[C@H](O)O[C@@H](CO)[C@H]1O)C(=O)[O-]	ZINC000035645498	373645742	/nfs/dbraw/zinc/64/57/42/373645742.db2.gz	MSFSPUZXLOGKHJ-UIHWCJITSA-N	-1	3	251.235	-2.758	10	0		CAAEHM
CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000039796204	373656622	/nfs/dbraw/zinc/65/66/22/373656622.db2.gz	BQSLGJHIAGOZCD-CIUDSAMLSA-N	-1	3	289.332	-1.574	10	0	in-vitro	CAAEHM
CC(=O)N[C@H]1[C@H](O)O[C@H]([C@@H](O)F)[C@@]([O-])(F)[C@@H]1O	ZINC000575448367	373613492	/nfs/dbraw/zinc/61/34/92/373613492.db2.gz	DAOIBCYSHNVMAP-ORBTUSEBSA-N	-1	3	257.189	-2.485	10	0		CAAEHM
N[C@H](CCC(=O)[O-])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000028631256	373689270	/nfs/dbraw/zinc/68/92/70/373689270.db2.gz	BBBXWRGITSUJPB-HTQZYQBOSA-N	-1	3	275.305	-1.123	10	0	endogenous,in-man	CAAEHM
COCC(COC)S(=O)(=O)[N-][C@H]1CCOC[C@H]1O	ZINC000641633108	373810380	/nfs/dbraw/zinc/81/03/80/373810380.db2.gz	CFMNGWWBRVITIH-VHSXEESVSA-N	-1	3	283.346	-1.283	10	0		CAAEHM
C[C@@H](O[C@@H]1[C@H](N)[C@@H](O)O[C@@H](CO)[C@H]1O)C(=O)[O-]	ZINC000071756483	296208368	/nfs/dbraw/zinc/20/83/68/296208368.db2.gz	MSFSPUZXLOGKHJ-AURGMRLQSA-N	-1	3	251.235	-2.758	10	0		CAAEHM
CC(C)(CO)[C@H](O)C(=O)[C@H](CN)S(=O)(=O)[O-]	ZINC000020232410	374024636	/nfs/dbraw/zinc/02/46/36/374024636.db2.gz	NTAOSDXPMUWHBT-CAHLUQPWSA-N	-1	3	255.292	-1.850	10	0		CAAEHM
CC(C)(CO)[C@H](O)C(=O)[C@@H](CN)S(=O)(=O)[O-]	ZINC000020232396	374025832	/nfs/dbraw/zinc/02/58/32/374025832.db2.gz	NTAOSDXPMUWHBT-IYSWYEEDSA-N	-1	3	255.292	-1.850	10	0		CAAEHM
C[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000039798437	374027702	/nfs/dbraw/zinc/02/77/02/374027702.db2.gz	YAXNATKKPOWVCP-ZLUOBGJFSA-N	-1	3	274.277	-2.717	10	0		CAAEHM
Nn1cc(I)c(=O)[n-]c1=O	ZINC000034084435	374028376	/nfs/dbraw/zinc/02/83/76/374028376.db2.gz	MFGDOGHDPSDWGI-UHFFFAOYSA-N	-1	3	252.999	-1.145	10	0		CAAEHM
C=COC[C@H]1O[C@@H](n2cc(C(N)=O)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000115390047	374045560	/nfs/dbraw/zinc/04/55/60/374045560.db2.gz	HDOMEPSMQWQNKQ-DJLDLDEBSA-N	-1	3	297.267	-1.556	10	0		CAAEHM
CO[C@@]1(C(=O)[O-])C[C@@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1	ZINC000106383977	374047600	/nfs/dbraw/zinc/04/76/00/374047600.db2.gz	OMVQZDUAKZZNEF-NJZVZMLASA-N	-1	3	281.261	-3.395	10	0		CAAEHM
C[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000065742692	374076344	/nfs/dbraw/zinc/07/63/44/374076344.db2.gz	UEKCFAIUNCFLEA-LYNCRYNASA-N	-1	3	251.235	-3.149	10	0		CAAEHM
Nc1nc2c([nH]c(=O)n2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[n-]1	ZINC000012502183	374087113	/nfs/dbraw/zinc/08/71/13/374087113.db2.gz	HCAJQHYUCKICQH-UOWFLXDJSA-N	-1	3	283.244	-2.364	10	0	in-vitro	CAAEHM
N[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-]	ZINC000004096101	374144957	/nfs/dbraw/zinc/14/49/57/374144957.db2.gz	RDVZONQWDDILKB-ITZFQDDFSA-N	-1	3	294.260	-4.296	10	0	in-vitro	CAAEHM
C[C@@H](O[C@H]1[C@H](N)[C@@H](O)O[C@@H](CO)[C@H]1O)C(=O)[O-]	ZINC000071756484	374200361	/nfs/dbraw/zinc/20/03/61/374200361.db2.gz	MSFSPUZXLOGKHJ-DUTNRDNDSA-N	-1	3	251.235	-2.758	10	0		CAAEHM
COC[C@H](O)CN(C)C(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000042499679	184557003	/nfs/dbraw/zinc/55/70/03/184557003.db2.gz	QABBMLHFBNUFTD-ZCFIWIBFSA-N	-1	3	257.246	-1.445	10	0		CAAEHM
CN(C)c1nc(C(=O)N2CCNC(=O)C2)cc(=O)[n-]1	ZINC000407989695	252212433	/nfs/dbraw/zinc/21/24/33/252212433.db2.gz	YIYVEXGBQMVIDC-UHFFFAOYSA-N	-1	3	265.273	-1.180	10	0		CAAEHM
C[C@H]1CCN(C(=O)CN2CC(=O)[N-]C2=O)C[C@H]1O	ZINC000408093382	252222495	/nfs/dbraw/zinc/22/24/95/252222495.db2.gz	BIBMRXBPQHNQEY-JGVFFNPUSA-N	-1	3	255.274	-1.233	10	0		CAAEHM
C[C@@H](O)CN1CCN(Cc2nc(=O)n(C)[n-]2)C[C@@H]1C	ZINC000408149864	252224832	/nfs/dbraw/zinc/22/48/32/252224832.db2.gz	MZOBPJWIPWSSQL-VHSXEESVSA-N	-1	3	269.349	-1.005	10	0		CAAEHM
C[C@H](O)CN1CCN(Cc2nc(=O)n(C)[n-]2)C[C@H]1C	ZINC000408149865	252225855	/nfs/dbraw/zinc/22/58/55/252225855.db2.gz	MZOBPJWIPWSSQL-ZJUUUORDSA-N	-1	3	269.349	-1.005	10	0		CAAEHM
C[C@H](C(=O)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1)N1CCOCC1	ZINC000408034464	252216061	/nfs/dbraw/zinc/21/60/61/252216061.db2.gz	UDEOBIWUUXKGDL-ZJUUUORDSA-N	-1	3	296.327	-1.530	10	0		CAAEHM
COC(=O)CS(=O)(=O)[N-][C@H](CN)C(F)(F)F	ZINC000401683509	545623739	/nfs/dbraw/zinc/62/37/39/545623739.db2.gz	UQEXMOOABGCXJQ-SCSAIBSYSA-N	-1	3	264.225	-1.032	10	0		CAAEHM
COC(=O)CS(=O)(=O)[N-][C@@H](CN)C(F)(F)F	ZINC000401683506	545624447	/nfs/dbraw/zinc/62/44/47/545624447.db2.gz	UQEXMOOABGCXJQ-BYPYZUCNSA-N	-1	3	264.225	-1.032	10	0		CAAEHM
O=c1n(CO)c2c(n1CO)n(CO)c(=O)[n-]c2=O	ZINC000005132061	170069686	/nfs/dbraw/zinc/06/96/86/170069686.db2.gz	UGWISHQXXOYFNF-UHFFFAOYSA-N	-1	3	258.190	-3.498	10	0		CAAEHM
N[C@H](CCS(=O)(=O)CC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000005410806	170095786	/nfs/dbraw/zinc/09/57/86/170095786.db2.gz	CMACTJDDABKNPX-PHDIDXHHSA-N	-1	3	268.291	-1.995	10	0	endogenous,in-man	CAAEHM
N[C@@H](CCS(=O)(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)[O-]	ZINC000005410794	170096145	/nfs/dbraw/zinc/09/61/45/170096145.db2.gz	CMACTJDDABKNPX-WDSKDSINSA-N	-1	3	268.291	-1.995	10	0	endogenous,in-man	CAAEHM
COCCNC(=O)C(C)S(=O)(=O)CC(=O)[O-]	ZINC000020421063	171186958	/nfs/dbraw/zinc/18/69/58/171186958.db2.gz	DBLVDNCJRCTQME-LURJTMIESA-N	-1	3	253.276	-1.363	10	0		CAAEHM
COCCNC(=O)C(C)S(=O)(=O)CC(=O)[O-]	ZINC000020421062	171187342	/nfs/dbraw/zinc/18/73/42/171187342.db2.gz	DBLVDNCJRCTQME-ZCFIWIBFSA-N	-1	3	253.276	-1.363	10	0		CAAEHM
COCCNC(=O)NC(=O)CSC[C@H](N)C(=O)[O-]	ZINC000035083021	171968881	/nfs/dbraw/zinc/96/88/81/171968881.db2.gz	MJCDZXBVWZLYPF-LURJTMIESA-N	-1	3	279.318	-1.396	10	0		CAAEHM
O=C(c1c[nH]c(=O)[n-]c1=O)N1CCC[C@H](CO)C1	ZINC000035150135	172012899	/nfs/dbraw/zinc/01/28/99/172012899.db2.gz	LRRFRNNXFQZJAS-ZETCQYMHSA-N	-1	3	253.258	-1.092	10	0		CAAEHM
COC(=O)[C@@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(C)C	ZINC000035175617	172028430	/nfs/dbraw/zinc/02/84/30/172028430.db2.gz	CAZXDSQNVWPHSU-ZETCQYMHSA-N	-1	3	269.257	-1.009	10	0		CAAEHM
O=C(c1cc(=O)[n-]c(=O)[nH]1)N1CCN(CCO)CC1	ZINC000035186859	172041456	/nfs/dbraw/zinc/04/14/56/172041456.db2.gz	BUBPYWAJWPJPOA-UHFFFAOYSA-N	-1	3	268.273	-1.774	10	0		CAAEHM
NC(=O)[C@H]1CCCN(C(=O)CSC[C@H](N)C(=O)[O-])C1	ZINC000035296438	172109016	/nfs/dbraw/zinc/10/90/16/172109016.db2.gz	JOFNTZLSBHEEHE-YUMQZZPRSA-N	-1	3	289.357	-1.145	10	0		CAAEHM
O=C([O-])CCNCC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000035386492	172168879	/nfs/dbraw/zinc/16/88/79/172168879.db2.gz	NLQNAUXLGYTUFP-SSDOTTSWSA-N	-1	3	264.303	-1.646	10	0		CAAEHM
O=C([O-])CCCNCC(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000035422565	172190995	/nfs/dbraw/zinc/19/09/95/172190995.db2.gz	VWCDLMQAMFLTTL-MRVPVSSYSA-N	-1	3	278.330	-1.256	10	0		CAAEHM
O=c1[n-]c(=O)c(S(=O)(=O)N2CCC(O)CC2)c[nH]1	ZINC000035612109	172298994	/nfs/dbraw/zinc/29/89/94/172298994.db2.gz	RRRALKKMUGVLIO-UHFFFAOYSA-N	-1	3	275.286	-1.791	10	0		CAAEHM
NC(=O)NC(=O)CCN1CCN(CCC(=O)[O-])CC1	ZINC000035687157	172354248	/nfs/dbraw/zinc/35/42/48/172354248.db2.gz	LOXUNBHYSBZWFQ-UHFFFAOYSA-N	-1	3	272.305	-1.336	10	0		CAAEHM
CCCNC(=O)C[N-]S(=O)(=O)c1cn(C)nc1N	ZINC000037559428	173269838	/nfs/dbraw/zinc/26/98/38/173269838.db2.gz	OFGRANMQCQPFLF-UHFFFAOYSA-N	-1	3	275.334	-1.193	10	0		CAAEHM
C[C@H]([N-]S(=O)(=O)c1cn(C)nc1N)C(=O)N(C)C	ZINC000037559630	173270696	/nfs/dbraw/zinc/27/06/96/173270696.db2.gz	LPKHBMHXUVZWSW-LURJTMIESA-N	-1	3	275.334	-1.243	10	0		CAAEHM
Cn1cc(S(=O)(=O)[N-]C[C@H]2COCCO2)c(N)n1	ZINC000038062542	174073783	/nfs/dbraw/zinc/07/37/83/174073783.db2.gz	XWDQFOMIFOPJHK-ZETCQYMHSA-N	-1	3	276.318	-1.304	10	0		CAAEHM
Nc1n[nH]cc1S(=O)(=O)[N-]C[C@@H]1COCCO1	ZINC000038062539	174074067	/nfs/dbraw/zinc/07/40/67/174074067.db2.gz	AJSZXOBRZNXMOV-ZCFIWIBFSA-N	-1	3	262.291	-1.314	10	0		CAAEHM
CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000039809265	174173078	/nfs/dbraw/zinc/17/30/78/174173078.db2.gz	LAYSXAOGWHKNED-XPUUQOCRSA-N	-1	3	261.278	-2.352	10	0		CAAEHM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)CN1CCNCC1	ZINC000040470627	174279022	/nfs/dbraw/zinc/27/90/22/174279022.db2.gz	FUMDYIKUWVRHHO-BDAKNGLRSA-N	-1	3	257.290	-2.062	10	0		CAAEHM
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000040473191	174281363	/nfs/dbraw/zinc/28/13/63/174281363.db2.gz	ZSXJENBJGRHKIG-VHSXEESVSA-N	-1	3	268.269	-1.176	10	0	endogenous,in-man	CAAEHM
CN1CCC[C@@H](NC(=O)N[C@@H](CC(N)=O)C(=O)[O-])C1	ZINC000040716363	174383537	/nfs/dbraw/zinc/38/35/37/174383537.db2.gz	IXJZDTVITPZXCZ-SFYZADRCSA-N	-1	3	272.305	-1.292	10	0		CAAEHM
COC(=O)[C@@H](C)CN(C)C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000042699985	174845575	/nfs/dbraw/zinc/84/55/75/174845575.db2.gz	AWTZLMMGELUEKY-LURJTMIESA-N	-1	3	269.257	-1.056	10	0		CAAEHM
O=c1[n-]c(=O)c(N2CCCN(CCO)CC2)n[nH]1	ZINC000071349591	176133477	/nfs/dbraw/zinc/13/34/77/176133477.db2.gz	FACQCNPYGLLJIB-UHFFFAOYSA-N	-1	3	255.278	-2.037	10	0		CAAEHM
C[C@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c1nc[n-]c2=O	ZINC000095921563	300854192	/nfs/dbraw/zinc/85/41/92/300854192.db2.gz	IZDKLIPLXAIBNF-OFBQIVOGSA-N	-1	3	282.256	-1.879	10	0		CAAEHM
N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000034267179	303376195	/nfs/dbraw/zinc/37/61/95/303376195.db2.gz	UGTZHPSKYRIGRJ-SFYZADRCSA-N	-1	3	275.305	-1.123	10	0	endogenous,in-man	CAAEHM
C[C@H](NC(=O)c1c[n-]nn1)C(=O)N1CCOCC1	ZINC000134440258	334090611	/nfs/dbraw/zinc/09/06/11/334090611.db2.gz	RIOUJFZYEIVUJZ-ZETCQYMHSA-N	-1	3	253.262	-1.218	10	0		CAAEHM
C[C@H](NC(=O)c1cnn[n-]1)C(=O)N1CCOCC1	ZINC000134440258	334090612	/nfs/dbraw/zinc/09/06/12/334090612.db2.gz	RIOUJFZYEIVUJZ-ZETCQYMHSA-N	-1	3	253.262	-1.218	10	0		CAAEHM
C[C@H](NC(=O)c1cn[n-]n1)C(=O)N1CCOCC1	ZINC000134440258	334090613	/nfs/dbraw/zinc/09/06/13/334090613.db2.gz	RIOUJFZYEIVUJZ-ZETCQYMHSA-N	-1	3	253.262	-1.218	10	0		CAAEHM
CN(C)CCN1CCN(S(=O)(=O)CCC(=O)[O-])CC1	ZINC000061643634	521764807	/nfs/dbraw/zinc/76/48/07/521764807.db2.gz	CHRWOVKWVXGPNG-UHFFFAOYSA-N	-1	3	293.389	-1.030	10	0		CAAEHM
COCC[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000052809406	521824566	/nfs/dbraw/zinc/82/45/66/521824566.db2.gz	RYIZQMATHPMGAQ-RQJHMYQMSA-N	-1	3	261.278	-1.815	10	0		CAAEHM
COCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000052809405	521941867	/nfs/dbraw/zinc/94/18/67/521941867.db2.gz	RYIZQMATHPMGAQ-BQBZGAKWSA-N	-1	3	261.278	-1.815	10	0		CAAEHM
COC(=O)[C@@H](C)[N-]S(=O)(=O)c1cn(C)nc1N	ZINC000049351963	523549249	/nfs/dbraw/zinc/54/92/49/523549249.db2.gz	RQWGUZCKMULFPF-RXMQYKEDSA-N	-1	3	262.291	-1.158	10	0		CAAEHM
COC(=O)[C@H](C)[N-]S(=O)(=O)c1cn(C)nc1N	ZINC000049351959	523886071	/nfs/dbraw/zinc/88/60/71/523886071.db2.gz	RQWGUZCKMULFPF-YFKPBYRVSA-N	-1	3	262.291	-1.158	10	0		CAAEHM
Cn1c(=O)[n-]nc1SCC(=O)N1CCNCC1	ZINC000061593283	527020307	/nfs/dbraw/zinc/02/03/07/527020307.db2.gz	GDTPHXQEHVHSJU-UHFFFAOYSA-N	-1	3	257.319	-1.368	10	0		CAAEHM
COC(=O)CS(=O)(=O)[N-]C[C@@H](N)C(F)(F)F	ZINC000669380469	545546316	/nfs/dbraw/zinc/54/63/16/545546316.db2.gz	NXPHHCBRZRBXRL-SCSAIBSYSA-N	-1	3	264.225	-1.032	10	0		CAAEHM
NC(=O)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)[O-]	ZINC000033995140	571749065	/nfs/dbraw/zinc/74/90/65/571749065.db2.gz	WSDOHRLQDGAOGU-BQBZGAKWSA-N	-1	3	269.261	-2.276	10	0	endogenous,in-man	CAAEHM
NC(=O)C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)[O-]	ZINC000033995140	571749068	/nfs/dbraw/zinc/74/90/68/571749068.db2.gz	WSDOHRLQDGAOGU-BQBZGAKWSA-N	-1	3	269.261	-2.276	10	0	endogenous,in-man	CAAEHM
C[C@@H](O)[C@H]1O[C@@H](Nc2ccnc(=O)[nH]2)[C@]([O-])(F)[C@@H]1O	ZINC000199120779	570379440	/nfs/dbraw/zinc/37/94/40/570379440.db2.gz	SAHIJEYUSDHHGL-KMHNAULVSA-N	-1	3	275.236	-1.694	10	0		CAAEHM
N[C@@H](CC(=O)[O-])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000004533727	571687199	/nfs/dbraw/zinc/68/71/99/571687199.db2.gz	OAMLVOVXNKILLQ-NKWVEPMBSA-N	-1	3	261.278	-1.513	10	0	endogenous,in-man	CAAEHM
N[C@H](CC(=O)[O-])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000004533726	571687133	/nfs/dbraw/zinc/68/71/33/571687133.db2.gz	OAMLVOVXNKILLQ-RNFRBKRXSA-N	-1	3	261.278	-1.513	10	0	endogenous,in-man	CAAEHM
N[C@H](CCCC[NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000004556675	571687223	/nfs/dbraw/zinc/68/72/23/571687223.db2.gz	CIOWSLJGLSUOME-RNFRBKRXSA-N	-1	3	261.278	-1.513	10	0	endogenous,in-man	CAAEHM
NC(=O)C[C@H](N)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000050027145	571766266	/nfs/dbraw/zinc/76/62/66/571766266.db2.gz	FFMIYIMKQIMDPK-NKWVEPMBSA-N	-1	3	269.261	-2.276	10	0	endogenous,in-man	CAAEHM
NC(=O)C[C@@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027888	571769498	/nfs/dbraw/zinc/76/94/98/571769498.db2.gz	ONWMQORSVZYVNH-NXEZZACHSA-N	-1	3	295.295	-1.293	10	0	endogenous,in-man	CAAEHM
Nc1c(=O)[n-]c(=O)[nH]c1NC[C@H](O)[C@H](O)[C@H](O)CO	ZINC000003869414	574412025	/nfs/dbraw/zinc/41/20/25/574412025.db2.gz	XKQZIXVJVUPORE-RPDRRWSUSA-N	-1	3	276.249	-3.868	10	0	endogenous,in-man	CAAEHM
NC(=[NH2+])NCCC[C@H](NC(=O)C[C@H](N)C(=O)[O-])C(=O)[O-]	ZINC000050026817	574414865	/nfs/dbraw/zinc/41/48/65/574414865.db2.gz	QCGCETFHYOEVAI-WDSKDSINSA-N	-1	3	289.292	-2.379	10	0	endogenous,in-vitro	CAAEHM
CC(C)(CC(N)=O)N[C@H]1CCN(CC(=O)[O-])C1=O	ZINC000694753492	954783529	/nfs/dbraw/zinc/78/35/29/954783529.db2.gz	YEMMFLCXWAIQII-ZETCQYMHSA-N	-1	3	257.290	-1.085	10	0		CAAEHM
O=C([O-])CS(=O)(=O)CCNCC1(CO)COC1	ZINC000717613268	955142329	/nfs/dbraw/zinc/14/23/29/955142329.db2.gz	SUOVWQGWMPRRRP-UHFFFAOYSA-N	-1	3	267.303	-1.916	10	0		CAAEHM
C[C@]1(C(N)=O)CCN([C@@H]2CCN(CC(=O)[O-])C2=O)C1	ZINC000694797329	968951097	/nfs/dbraw/zinc/95/10/97/968951097.db2.gz	XXYMSLMXIACBGW-PELKAZGASA-N	-1	3	269.301	-1.131	10	0		CAAEHM
C[C@@]1(C(N)=O)CCN([C@H]2CCN(CC(=O)[O-])C2=O)C1	ZINC000694797331	968951739	/nfs/dbraw/zinc/95/17/39/968951739.db2.gz	XXYMSLMXIACBGW-QPUJVOFHSA-N	-1	3	269.301	-1.131	10	0		CAAEHM
COC[C@]1(C(=O)[O-])CCCN1C(=O)[C@@H]1CNCCN1C	ZINC000686091841	976098062	/nfs/dbraw/zinc/09/80/62/976098062.db2.gz	QJZWNERVHJPMAO-GWCFXTLKSA-N	-1	3	285.344	-1.018	10	0		CAAEHM
COC[C@]1(C(=O)[O-])CCCN1C(=O)[C@H]1CNCCN1C	ZINC000686091845	976098364	/nfs/dbraw/zinc/09/83/64/976098364.db2.gz	QJZWNERVHJPMAO-MFKMUULPSA-N	-1	3	285.344	-1.018	10	0		CAAEHM
CN1CCNC[C@@H]1C(=O)N1CCO[C@H](C(=O)[O-])C1	ZINC000686126405	976098956	/nfs/dbraw/zinc/09/89/56/976098956.db2.gz	MEKYYSRAFZVPHW-BDAKNGLRSA-N	-1	3	257.290	-1.798	10	0		CAAEHM
CN1CCNC[C@H]1C(=O)N1CCO[C@@H](C(=O)[O-])C1	ZINC000686126409	976099132	/nfs/dbraw/zinc/09/91/32/976099132.db2.gz	MEKYYSRAFZVPHW-DTWKUNHWSA-N	-1	3	257.290	-1.798	10	0		CAAEHM
COC[C@](C)(NC(=O)[C@H]1CNCCN1C)C(=O)[O-]	ZINC000686125128	976099817	/nfs/dbraw/zinc/09/98/17/976099817.db2.gz	ISAJJJROZPUYRR-KCJUWKMLSA-N	-1	3	259.306	-1.504	10	0		CAAEHM
CN1CCNC[C@H]1C(=O)N1CCO[C@H](CC(=O)[O-])C1	ZINC000686129742	976101330	/nfs/dbraw/zinc/10/13/30/976101330.db2.gz	YFVMMXBUKIUIDP-ZJUUUORDSA-N	-1	3	271.317	-1.408	10	0		CAAEHM
CN1CCNC[C@@H]1C(=O)N1CCO[C@H](CC(=O)[O-])C1	ZINC000686129739	976101494	/nfs/dbraw/zinc/10/14/94/976101494.db2.gz	YFVMMXBUKIUIDP-NXEZZACHSA-N	-1	3	271.317	-1.408	10	0		CAAEHM
CN1CCN(C(=O)[C@H](N)CCC(=O)[O-])CCC1=O	ZINC000688910996	976194659	/nfs/dbraw/zinc/19/46/59/976194659.db2.gz	HBCKSWWTUQCFBI-MRVPVSSYSA-N	-1	3	257.290	-1.131	10	0		CAAEHM
NC(=O)[C@@H]1CN(Cc2cc(C(=O)[O-])co2)C[C@H]1C(N)=O	ZINC000693441711	976634785	/nfs/dbraw/zinc/63/47/85/976634785.db2.gz	BUQVLPPMDUAEDO-RKDXNWHRSA-N	-1	3	281.268	-1.004	10	0		CAAEHM
O=C([O-])[C@H]1C[C@@H](O)CN(CCN2C(=O)CNC2=O)C1	ZINC000695178273	976786559	/nfs/dbraw/zinc/78/65/59/976786559.db2.gz	ZPBLMYKEUZKCCP-JGVFFNPUSA-N	-1	3	271.273	-1.694	10	0		CAAEHM
O=C([O-])[C@@H]1C[C@@H](O)CN(CCN2C(=O)CNC2=O)C1	ZINC000695178270	976786598	/nfs/dbraw/zinc/78/65/98/976786598.db2.gz	ZPBLMYKEUZKCCP-HTQZYQBOSA-N	-1	3	271.273	-1.694	10	0		CAAEHM
O=C([O-])[C@@H]1C[C@H](O)CN(CCN2C(=O)CNC2=O)C1	ZINC000695178276	976787113	/nfs/dbraw/zinc/78/71/13/976787113.db2.gz	ZPBLMYKEUZKCCP-SFYZADRCSA-N	-1	3	271.273	-1.694	10	0		CAAEHM
C[C@@H](CNCCn1cc(C(=O)[O-])nn1)S(C)(=O)=O	ZINC000697643954	976855202	/nfs/dbraw/zinc/85/52/02/976855202.db2.gz	ZNKFXJQPLYQUGF-ZETCQYMHSA-N	-1	3	276.318	-1.001	10	0		CAAEHM
CN(C)C[C@H](N)C(=O)N1CCO[C@H](CC(=O)[O-])C1	ZINC000702428983	977085115	/nfs/dbraw/zinc/08/51/15/977085115.db2.gz	JSMXNGZHTRIJDR-BDAKNGLRSA-N	-1	3	259.306	-1.423	10	0		CAAEHM
CO[C@H]1CN(CCS(N)(=O)=O)[C@@](C)(C(=O)[O-])C1	ZINC000702749988	977120499	/nfs/dbraw/zinc/12/04/99/977120499.db2.gz	HDPIQCVBCYQORE-VXNVDRBHSA-N	-1	3	266.319	-1.161	10	0		CAAEHM
O=C([O-])[C@]1(O)CCN(CCN2C(=O)CNC2=O)C1	ZINC000706479420	977339420	/nfs/dbraw/zinc/33/94/20/977339420.db2.gz	JPVVDLVOOKJYOA-JTQLQIEISA-N	-1	3	257.246	-1.940	10	0		CAAEHM
N[C@H](CC(=O)[O-])C(=O)N[C@@H]1CCS(=O)(=O)C1	ZINC000082554993	178090080	/nfs/dbraw/zinc/09/00/80/178090080.db2.gz	PIAOZKLHYVWMSJ-PHDIDXHHSA-N	-1	3	250.276	-1.908	10	0		CAAEHM
N[C@H](CC(=O)[O-])C(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000082554994	178090147	/nfs/dbraw/zinc/09/01/47/178090147.db2.gz	PIAOZKLHYVWMSJ-NTSWFWBYSA-N	-1	3	250.276	-1.908	10	0		CAAEHM
CSCC[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000050027725	571768866	/nfs/dbraw/zinc/76/88/66/571768866.db2.gz	MUMXFARPYQTTSL-RNFRBKRXSA-N	-1	3	277.346	-1.098	10	0	endogenous,in-man	CAAEHM
N[C@H](CCCC[NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000034267181	303376253	/nfs/dbraw/zinc/37/62/53/303376253.db2.gz	UGTZHPSKYRIGRJ-HTQZYQBOSA-N	-1	3	275.305	-1.123	10	0	endogenous,in-man	CAAEHM
O=C([O-])CCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	ZINC000006562434	304046370	/nfs/dbraw/zinc/04/63/70/304046370.db2.gz	KTNVTDIFZTZBJY-GAIPPQHRSA-N	-1	3	277.317	-1.609	10	0		CAAEHM
O=C([O-])CCCCCN1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1CO	ZINC000006562433	304046582	/nfs/dbraw/zinc/04/65/82/304046582.db2.gz	KTNVTDIFZTZBJY-XPXLGCRWSA-N	-1	3	277.317	-1.609	10	0		CAAEHM
O=C([O-])CCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	ZINC000006562444	304046539	/nfs/dbraw/zinc/04/65/39/304046539.db2.gz	KTNVTDIFZTZBJY-LUTQBAROSA-N	-1	3	277.317	-1.609	10	0	in-vitro	CAAEHM
C[C@@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000077292885	296134566	/nfs/dbraw/zinc/13/45/66/296134566.db2.gz	UEKCFAIUNCFLEA-LVAAGULDSA-N	-1	3	251.235	-3.149	10	0	in-vitro	CAAEHM
CSCC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000002561071	372762206	/nfs/dbraw/zinc/76/22/06/372762206.db2.gz	MUMXFARPYQTTSL-BQBZGAKWSA-N	-1	3	277.346	-1.098	10	0	endogenous,in-man	CAAEHM
CO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1	ZINC000016123798	372793075	/nfs/dbraw/zinc/79/30/75/372793075.db2.gz	OMVQZDUAKZZNEF-AVDKMFPGSA-N	-1	3	281.261	-3.395	10	0		CAAEHM
O=c1[n-]c(=O)c(S(=O)(=O)[N-]C2CC[NH2+]CC2)c[nH]1	ZINC000036286031	372817479	/nfs/dbraw/zinc/81/74/79/372817479.db2.gz	CGECAZKFZVBURR-UHFFFAOYSA-N	-1	3	274.302	-1.907	10	0		CAAEHM
C[C@H]1O[C@@H](n2cc(Cl)c(=O)[n-]c2=O)[C@H](O)[C@@H]1O	ZINC000044019504	372892605	/nfs/dbraw/zinc/89/26/05/372892605.db2.gz	GYDDKOLSWBGKSZ-ZIYNGMLESA-N	-1	3	262.649	-1.171	10	0		CAAEHM
COC(=O)C[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)OC	ZINC000213436952	372952898	/nfs/dbraw/zinc/95/28/98/372952898.db2.gz	XTKXRRAMZLFUIP-WDSKDSINSA-N	-1	3	276.245	-1.991	10	0		CAAEHM
N[C@H](Cc1ccccc1)[C@H](O)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000169319089	372958861	/nfs/dbraw/zinc/95/88/61/372958861.db2.gz	NKIJNFXVGTVLOS-VWYCJHECSA-N	-1	3	282.296	-1.521	10	0		CAAEHM
CO[C@]1(C(=O)[O-])C[C@H](O)[C@@H](N)[C@@H]([C@H](O)[C@H](O)CO)O1	ZINC000016123792	372997967	/nfs/dbraw/zinc/99/79/67/372997967.db2.gz	OMVQZDUAKZZNEF-FCXSISOOSA-N	-1	3	281.261	-3.395	10	0		CAAEHM
O=c1ccc2cn([C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)nc2[n-]1	ZINC000043771845	372988528	/nfs/dbraw/zinc/98/85/28/372988528.db2.gz	HVLCOPJJBYXLCO-QXFUBDJGSA-N	-1	3	279.252	-1.275	10	0		CAAEHM
N[C@@H]1[C@@H](O)O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]1O	ZINC000616583152	373190047	/nfs/dbraw/zinc/19/00/47/373190047.db2.gz	MTDHILKWIRSIHB-QYESYBIKSA-N	-1	3	259.236	-3.428	10	0		CAAEHM
CC(C)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-]	ZINC000575232654	373562104	/nfs/dbraw/zinc/56/21/04/373562104.db2.gz	ZVFBUGZJZNDPOS-IMICNGSGSA-N	-1	3	293.316	-2.123	10	0		CAAEHM
NC(=O)C[C@H](N[C@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000026468886	373630618	/nfs/dbraw/zinc/63/06/18/373630618.db2.gz	XWNJCNALTNAKBP-WDSKDSINSA-N	-1	3	250.276	-1.908	10	0		CAAEHM
NC(=O)C[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000026468864	373630696	/nfs/dbraw/zinc/63/06/96/373630696.db2.gz	XWNJCNALTNAKBP-PHDIDXHHSA-N	-1	3	250.276	-1.908	10	0		CAAEHM
C[C@@H](O[C@@H]1[C@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-]	ZINC000035645495	373646622	/nfs/dbraw/zinc/64/66/22/373646622.db2.gz	MSFSPUZXLOGKHJ-RQXIQXTJSA-N	-1	3	251.235	-2.758	10	0		CAAEHM
C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000039796854	373655906	/nfs/dbraw/zinc/65/59/06/373655906.db2.gz	AAQGRPOPTAUUBM-ZLUOBGJFSA-N	-1	3	274.277	-2.717	10	0		CAAEHM
CC(=O)N[C@H]1[C@H](O)O[C@H]([C@H](O)F)[C@@]([O-])(F)[C@@H]1O	ZINC000575448364	373610884	/nfs/dbraw/zinc/61/08/84/373610884.db2.gz	DAOIBCYSHNVMAP-CVBHLRHXSA-N	-1	3	257.189	-2.485	10	0		CAAEHM
O=C([O-])CCCCCN1C[C@@H](O)[C@H](O)[C@H](O)[C@@H]1CO	ZINC000006562443	373712093	/nfs/dbraw/zinc/71/20/93/373712093.db2.gz	KTNVTDIFZTZBJY-SPFNVWMYSA-N	-1	3	277.317	-1.609	10	0		CAAEHM
O=c1[n-]cnc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cnn21	ZINC000584640478	373661548	/nfs/dbraw/zinc/66/15/48/373661548.db2.gz	PDJOIWCHLKCCJH-XUTVFYLZSA-N	-1	3	268.229	-2.016	10	0		CAAEHM
N[C@H](CCC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000028631259	373689174	/nfs/dbraw/zinc/68/91/74/373689174.db2.gz	BBBXWRGITSUJPB-SFYZADRCSA-N	-1	3	275.305	-1.123	10	0	endogenous,in-man	CAAEHM
COCC(COC)S(=O)(=O)[N-][C@H]1CCOC[C@@H]1O	ZINC000641633107	373810882	/nfs/dbraw/zinc/81/08/82/373810882.db2.gz	CFMNGWWBRVITIH-UWVGGRQHSA-N	-1	3	283.346	-1.283	10	0		CAAEHM
O=C([O-])CCCCCN1C[C@@H](O)[C@H](O)[C@H](O)[C@H]1CO	ZINC000013545191	373814584	/nfs/dbraw/zinc/81/45/84/373814584.db2.gz	KTNVTDIFZTZBJY-IQIPOGNMSA-N	-1	3	277.317	-1.609	10	0		CAAEHM
CC(C)[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000065742711	373797723	/nfs/dbraw/zinc/79/77/23/373797723.db2.gz	LXTJQOKOTMRERV-BIIVNPBRSA-N	-1	3	279.289	-2.513	10	0		CAAEHM
NC(=O)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000065742697	373798171	/nfs/dbraw/zinc/79/81/71/373798171.db2.gz	AOBQWGHMIKNEHI-RVYJMPDJSA-N	-1	3	294.260	-4.294	10	0		CAAEHM
C[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000065742693	373798418	/nfs/dbraw/zinc/79/84/18/373798418.db2.gz	UEKCFAIUNCFLEA-FIJBBSBCSA-N	-1	3	251.235	-3.149	10	0		CAAEHM
CC(C)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000065742701	373798603	/nfs/dbraw/zinc/79/86/03/373798603.db2.gz	ZVFBUGZJZNDPOS-PPRSSJNSSA-N	-1	3	293.316	-2.123	10	0		CAAEHM
C[C@@H](O[C@@H]1[C@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-]	ZINC000001575889	296208237	/nfs/dbraw/zinc/20/82/37/296208237.db2.gz	MSFSPUZXLOGKHJ-BDIBXJNUSA-N	-1	3	251.235	-2.758	10	0		CAAEHM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](F)[C@H]2O)cc1F	ZINC000167236623	374027521	/nfs/dbraw/zinc/02/75/21/374027521.db2.gz	GJXRADCYCFGMRR-UAKXSSHOSA-N	-1	3	264.184	-1.736	10	0		CAAEHM
C[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])n1cc(F)c(=O)[n-]c1=O	ZINC000003617719	374041374	/nfs/dbraw/zinc/04/13/74/374041374.db2.gz	KIKHXLDDKLVSNQ-UCORVYFPSA-N	-1	3	274.208	-2.278	10	0		CAAEHM
C[C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])n1cc(F)c(=O)[n-]c1=O	ZINC000003617717	374041510	/nfs/dbraw/zinc/04/15/10/374041510.db2.gz	KIKHXLDDKLVSNQ-WVZVXSGGSA-N	-1	3	274.208	-2.278	10	0		CAAEHM
C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000002560940	374042566	/nfs/dbraw/zinc/04/25/66/374042566.db2.gz	JDIQCVUDDFENPU-ZKWXMUAHSA-N	-1	3	297.315	-1.627	10	0		CAAEHM
C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000002560940	374042579	/nfs/dbraw/zinc/04/25/79/374042579.db2.gz	JDIQCVUDDFENPU-ZKWXMUAHSA-N	-1	3	297.315	-1.627	10	0		CAAEHM
CO[C@H]1[C@@H](CO)O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H]1O	ZINC000106384039	374049568	/nfs/dbraw/zinc/04/95/68/374049568.db2.gz	ABXDBVMGRKZFRC-LEIICMHDSA-N	-1	3	282.256	-1.615	10	0		CAAEHM
N[C@@H](CCC(=O)[O-])C(=O)N[C@H](CCCC[NH3+])C(=O)[O-]	ZINC000028631254	374124955	/nfs/dbraw/zinc/12/49/55/374124955.db2.gz	BBBXWRGITSUJPB-JGVFFNPUSA-N	-1	3	275.305	-1.123	10	0	endogenous,in-man	CAAEHM
C[C@H](O)CN1CCN(Cc2nc(=O)n(C)[n-]2)C[C@@H]1C	ZINC000408149863	252224957	/nfs/dbraw/zinc/22/49/57/252224957.db2.gz	MZOBPJWIPWSSQL-UWVGGRQHSA-N	-1	3	269.349	-1.005	10	0		CAAEHM
COC(=O)[C@@H](O)C[N-]S(=O)(=O)N1C[C@H](C)OC[C@H]1C	ZINC000408146535	252225580	/nfs/dbraw/zinc/22/55/80/252225580.db2.gz	QCONZNBEAIQNRE-VGMNWLOBSA-N	-1	3	296.345	-1.536	10	0		CAAEHM
COC(=O)[C@@H]1CC[C@H]1C(=O)N1CCN2C(=O)[N-]C(=O)[C@H]2C1	ZINC000408070080	252220397	/nfs/dbraw/zinc/22/03/97/252220397.db2.gz	FDYIVMPWIFCXCQ-IWSPIJDZSA-N	-1	3	295.295	-1.052	10	0		CAAEHM
CNC(=O)[C@H](CO)[N-]S(=O)(=O)N1C[C@H](C)OC[C@H]1C	ZINC000408336406	252235178	/nfs/dbraw/zinc/23/51/78/252235178.db2.gz	NVAYXJGDHJXKLL-VGMNWLOBSA-N	-1	3	295.361	-1.963	10	0		CAAEHM
O=C([N-]S(=O)(=O)C1COC1)C1CCCCS1(=O)=O	ZINC000408476193	252243499	/nfs/dbraw/zinc/24/34/99/252243499.db2.gz	KAKSVAIXGRKCFB-QMMMGPOBSA-N	-1	3	297.354	-1.202	10	0		CAAEHM
CN(C)CCn1nnnc1SCc1nc(=O)n(C)[n-]1	ZINC000329784187	409452142	/nfs/dbraw/zinc/45/21/42/409452142.db2.gz	PBZHEDKSQWOQLB-UHFFFAOYSA-N	-1	3	284.349	-1.051	10	0		CAAEHM
C[C@@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000005528803	170109115	/nfs/dbraw/zinc/10/91/15/170109115.db2.gz	UEKCFAIUNCFLEA-QULHBXTKSA-N	-1	3	251.235	-3.149	10	0	in-vitro	CAAEHM
CC(C(=O)N1CCOCC1)S(=O)(=O)CC(=O)[O-]	ZINC000020421048	171186832	/nfs/dbraw/zinc/18/68/32/171186832.db2.gz	KSNIGVSCUZXIRU-ZETCQYMHSA-N	-1	3	265.287	-1.267	10	0		CAAEHM
C[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](N)C(=O)[O-]	ZINC000031424943	171637685	/nfs/dbraw/zinc/63/76/85/171637685.db2.gz	DHIKRLNYEAMDOC-RBCVCIGJSA-N	-1	3	281.261	-3.397	10	0	in-vitro	CAAEHM
COC(=O)[C@@H](CO)NC(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000035162445	172022672	/nfs/dbraw/zinc/02/26/72/172022672.db2.gz	DVKFLIKEZRQUGR-RXMQYKEDSA-N	-1	3	257.202	-2.261	10	0		CAAEHM
COC(=O)[C@H]1CCCN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000035179024	172032141	/nfs/dbraw/zinc/03/21/41/172032141.db2.gz	WGPOVXPMKNLEMZ-SSDOTTSWSA-N	-1	3	267.241	-1.159	10	0		CAAEHM
CC(=O)NCCNC(=O)CSC[C@@H](N)C(=O)[O-]	ZINC000035185253	172038681	/nfs/dbraw/zinc/03/86/81/172038681.db2.gz	OPWHKEJGIWGVAN-SSDOTTSWSA-N	-1	3	263.319	-1.616	10	0		CAAEHM
NC(=O)[C@@H]1CCCN(C(=O)CSC[C@H](N)C(=O)[O-])C1	ZINC000035296439	172108712	/nfs/dbraw/zinc/10/87/12/172108712.db2.gz	JOFNTZLSBHEEHE-SFYZADRCSA-N	-1	3	289.357	-1.145	10	0		CAAEHM
CN(C(=O)CNCCC(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000035386376	172168898	/nfs/dbraw/zinc/16/88/98/172168898.db2.gz	JEFUKIFLPSWDLS-QMMMGPOBSA-N	-1	3	278.330	-1.304	10	0		CAAEHM
NC(=O)[C@H]1CCCN(C(=O)CNCCC(=O)[O-])C1	ZINC000035386684	172168924	/nfs/dbraw/zinc/16/89/24/172168924.db2.gz	NRBPABKXPHBMFB-QMMMGPOBSA-N	-1	3	257.290	-1.225	10	0		CAAEHM
C[C@@H](NCCS(=O)(=O)CCC(N)=O)C(=O)[O-]	ZINC000035387313	172169422	/nfs/dbraw/zinc/16/94/22/172169422.db2.gz	NPEBMYWBJWHBRX-ZCFIWIBFSA-N	-1	3	252.292	-1.661	10	0		CAAEHM
O=C([O-])CCCNCC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000035422566	172191308	/nfs/dbraw/zinc/19/13/08/172191308.db2.gz	VWCDLMQAMFLTTL-QMMMGPOBSA-N	-1	3	278.330	-1.256	10	0		CAAEHM
NC(=O)CCS(=O)(=O)CCNCCCC(=O)[O-]	ZINC000035423116	172191923	/nfs/dbraw/zinc/19/19/23/172191923.db2.gz	LNKZXDMKACCCSF-UHFFFAOYSA-N	-1	3	266.319	-1.269	10	0		CAAEHM
O=c1[n-]c(=O)c(S(=O)(=O)N2CCC[C@@H](O)C2)c[nH]1	ZINC000035623598	172304146	/nfs/dbraw/zinc/30/41/46/172304146.db2.gz	XFMGGIVXSVPKEJ-ZCFIWIBFSA-N	-1	3	275.286	-1.791	10	0		CAAEHM
Nc1ccc(F)c(S(=O)(=O)[N-]CCS(N)(=O)=O)c1	ZINC000036744584	172672336	/nfs/dbraw/zinc/67/23/36/172672336.db2.gz	ABJCEJXNNDFIQS-UHFFFAOYSA-N	-1	3	297.333	-1.025	10	0		CAAEHM
CCNC(=O)C[N-]S(=O)(=O)c1cn(C)nc1N	ZINC000037559420	173269356	/nfs/dbraw/zinc/26/93/56/173269356.db2.gz	KBVQVPOQQQHGMB-UHFFFAOYSA-N	-1	3	261.307	-1.583	10	0		CAAEHM
CCn1cc(S(=O)(=O)[N-][C@@H](C)C(N)=O)c(N)n1	ZINC000037559330	173269595	/nfs/dbraw/zinc/26/95/95/173269595.db2.gz	LHANFGPIFCMQSF-YFKPBYRVSA-N	-1	3	261.307	-1.363	10	0		CAAEHM
CCn1cc(S(=O)(=O)[N-][C@H](C)C(N)=O)c(N)n1	ZINC000037559332	173269729	/nfs/dbraw/zinc/26/97/29/173269729.db2.gz	LHANFGPIFCMQSF-RXMQYKEDSA-N	-1	3	261.307	-1.363	10	0		CAAEHM
CCOC([O-])=NC(=O)CN(C)CC(=O)N1CCNCC1	ZINC000038031329	174025195	/nfs/dbraw/zinc/02/51/95/174025195.db2.gz	RHLRSSKLBJELHG-UHFFFAOYSA-N	-1	3	286.332	-1.377	10	0		CAAEHM
CCOC(=O)[N-]C(=O)CN(C)CC(=O)N1CCNCC1	ZINC000038031329	174025196	/nfs/dbraw/zinc/02/51/96/174025196.db2.gz	RHLRSSKLBJELHG-UHFFFAOYSA-N	-1	3	286.332	-1.377	10	0		CAAEHM
Nc1n[nH]cc1S(=O)(=O)[N-]C[C@H]1COCCO1	ZINC000038062540	174073953	/nfs/dbraw/zinc/07/39/53/174073953.db2.gz	AJSZXOBRZNXMOV-LURJTMIESA-N	-1	3	262.291	-1.314	10	0		CAAEHM
CC(C)N(CCCO)S(=O)(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000038099958	174114728	/nfs/dbraw/zinc/11/47/28/174114728.db2.gz	YBCDSSQOZSRDCR-UHFFFAOYSA-N	-1	3	291.329	-1.155	10	0		CAAEHM
CN1CCC[C@H](NC(=O)N[C@@H](CC(N)=O)C(=O)[O-])C1	ZINC000040716362	174383550	/nfs/dbraw/zinc/38/35/50/174383550.db2.gz	IXJZDTVITPZXCZ-YUMQZZPRSA-N	-1	3	272.305	-1.292	10	0		CAAEHM
CC(C)C[C@@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000077292900	279002536	/nfs/dbraw/zinc/00/25/36/279002536.db2.gz	ZVFBUGZJZNDPOS-OMHSBUABSA-N	-1	3	293.316	-2.123	10	0	in-vitro	CAAEHM
NC(=O)C[C@@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000077292890	303257000	/nfs/dbraw/zinc/25/70/00/303257000.db2.gz	AOBQWGHMIKNEHI-KFIPIKSRSA-N	-1	3	294.260	-4.294	10	0	in-vitro	CAAEHM
N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O	ZINC000013544893	303476703	/nfs/dbraw/zinc/47/67/03/303476703.db2.gz	MTDHILKWIRSIHB-DVKNGEFBSA-N	-1	3	259.236	-3.428	10	0		CAAEHM
CO[C@]1(C(=O)[O-])C[C@H](O)[C@H](N)[C@H]([C@@H](O)[C@@H](O)CO)O1	ZINC000253613958	333185883	/nfs/dbraw/zinc/18/58/83/333185883.db2.gz	OMVQZDUAKZZNEF-OTJKCUCBSA-N	-1	3	281.261	-3.395	10	0		CAAEHM
CCOC(=O)[C@@H](C)NC(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000049498424	521020250	/nfs/dbraw/zinc/02/02/50/521020250.db2.gz	VJERGICZAJOTSC-RXMQYKEDSA-N	-1	3	255.230	-1.255	10	0		CAAEHM
CN(C)CCN1CCN(C(=O)NCC(=O)[O-])CC1	ZINC000061654306	521761184	/nfs/dbraw/zinc/76/11/84/521761184.db2.gz	WHPOATZSFKOCBZ-UHFFFAOYSA-N	-1	3	258.322	-1.040	10	0		CAAEHM
COC(=O)[C@@H](C)[N-]S(=O)(=O)[C@H]1CCS(=O)(=O)C1	ZINC000049498967	523548942	/nfs/dbraw/zinc/54/89/42/523548942.db2.gz	BPRPBOXSBSLLLU-RQJHMYQMSA-N	-1	3	285.343	-1.346	10	0		CAAEHM
COCCN(C)CCNC(=O)N[C@@H](CO)C(=O)[O-]	ZINC000061399964	523593448	/nfs/dbraw/zinc/59/34/48/523593448.db2.gz	LOOCUJVDIUOXEY-QMMMGPOBSA-N	-1	3	263.294	-1.691	10	0		CAAEHM
COC(=O)[C@@H]1C[C@H]1C(=O)N1CCC[C@]2(C1)NC(=O)[N-]C2=O	ZINC000279340368	523797871	/nfs/dbraw/zinc/79/78/71/523797871.db2.gz	BQLNACJGLAAHDV-OTPXZMOZSA-N	-1	3	295.295	-1.004	10	0		CAAEHM
COCCNC(=O)CN1CCCN(CC(=O)[O-])CC1	ZINC000061146574	523891970	/nfs/dbraw/zinc/89/19/70/523891970.db2.gz	YBGZUBWODYOUAS-UHFFFAOYSA-N	-1	3	273.333	-1.159	10	0		CAAEHM
NC(=O)CN(CC(N)=O)S(=O)(=O)c1ccc([O-])cc1	ZINC000061809219	526879904	/nfs/dbraw/zinc/87/99/04/526879904.db2.gz	NMMJMEZUWKNQIF-UHFFFAOYSA-N	-1	3	287.297	-1.647	10	0		CAAEHM
O=C1CN(S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)CCN1	ZINC000061410171	527007348	/nfs/dbraw/zinc/00/73/48/527007348.db2.gz	UDSTWXHUZGSXJG-UHFFFAOYSA-N	-1	3	274.258	-2.404	10	0		CAAEHM
C[C@H]1O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O	ZINC000013547689	560219568	/nfs/dbraw/zinc/21/95/68/560219568.db2.gz	IPJDTNIZLKTLEU-KQYNXXCUSA-N	-1	3	252.230	-1.241	10	0	in-vitro	CAAEHM
O=C([O-])CS(=O)(=O)Nc1ccnn1C1CNC1	ZINC000725259261	545502703	/nfs/dbraw/zinc/50/27/03/545502703.db2.gz	SSSRNRQFTKJHBO-UHFFFAOYSA-N	-1	3	260.275	-1.146	10	0		CAAEHM
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000002564466	560187935	/nfs/dbraw/zinc/18/79/35/560187935.db2.gz	PSZNHSNIGMJYOZ-WDSKDSINSA-N	-1	3	289.292	-2.379	10	0	endogenous,in-vitro	CAAEHM
Nc1nc2c(c(=O)[n-]1)N[C@@H]([C@H](O)[C@@H](O)CO)CN2	ZINC000013513938	560218090	/nfs/dbraw/zinc/21/80/90/560218090.db2.gz	XHIXPVCTDRNTTC-IWGUZYHVSA-N	-1	3	257.250	-2.728	10	0	endogenous,in-vitro	CAAEHM
Nc1nc2c(c(=O)[n-]1)N[C@H]([C@H](O)[C@@H](O)CO)CN2	ZINC000013513935	560218075	/nfs/dbraw/zinc/21/80/75/560218075.db2.gz	XHIXPVCTDRNTTC-FKZODXBYSA-N	-1	3	257.250	-2.728	10	0	endogenous,in-vitro	CAAEHM
NC(=O)CC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000013549692	571703617	/nfs/dbraw/zinc/70/36/17/571703617.db2.gz	DXJZITDUDUPINW-WHFBIAKZSA-N	-1	3	260.250	-2.976	10	0	endogenous,in-man	CAAEHM
NC(=O)CC[C@@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000034410586	571751529	/nfs/dbraw/zinc/75/15/29/571751529.db2.gz	LOJYQMFIIJVETK-PHDIDXHHSA-N	-1	3	274.277	-2.586	10	0	endogenous,in-man	CAAEHM
NC(=O)CC[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000034410584	571751678	/nfs/dbraw/zinc/75/16/78/571751678.db2.gz	LOJYQMFIIJVETK-RITPCOANSA-N	-1	3	274.277	-2.586	10	0	endogenous,in-man	CAAEHM
N[C@H](CCCC[NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004556673	571687206	/nfs/dbraw/zinc/68/72/06/571687206.db2.gz	CIOWSLJGLSUOME-RQJHMYQMSA-N	-1	3	261.278	-1.513	10	0	endogenous,in-man	CAAEHM
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000002583985	571682970	/nfs/dbraw/zinc/68/29/70/571682970.db2.gz	ZSXJENBJGRHKIG-UWVGGRQHSA-N	-1	3	268.269	-1.176	10	0	endogenous,in-man	CAAEHM
NC(=O)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000040439764	571762115	/nfs/dbraw/zinc/76/21/15/571762115.db2.gz	ONWMQORSVZYVNH-UWVGGRQHSA-N	-1	3	295.295	-1.293	10	0	endogenous,in-man	CAAEHM
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000050026834	571764621	/nfs/dbraw/zinc/76/46/21/571764621.db2.gz	PSZNHSNIGMJYOZ-NTSWFWBYSA-N	-1	3	289.292	-2.379	10	0	endogenous,in-vitro	CAAEHM
CSCC[C@@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC000050027703	571769221	/nfs/dbraw/zinc/76/92/21/571769221.db2.gz	MUMXFARPYQTTSL-RQJHMYQMSA-N	-1	3	277.346	-1.098	10	0	endogenous,in-man	CAAEHM
NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000002569805	574411929	/nfs/dbraw/zinc/41/19/29/574411929.db2.gz	SIFXMYAHXJGAFC-NTSWFWBYSA-N	-1	3	289.292	-2.379	10	0	endogenous,in-vitro	CAAEHM
NC(=[NH2+])NCCC[C@@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000050027288	574414960	/nfs/dbraw/zinc/41/49/60/574414960.db2.gz	PSZNHSNIGMJYOZ-PHDIDXHHSA-N	-1	3	289.292	-2.379	10	0	endogenous,in-man	CAAEHM
CO[C@H]1CN(CCS(N)(=O)=O)[C@](C)(C(=O)[O-])C1	ZINC000702749982	977120596	/nfs/dbraw/zinc/12/05/96/977120596.db2.gz	HDPIQCVBCYQORE-APPZFPTMSA-N	-1	3	266.319	-1.161	10	0		CAAEHM
CC(C)N1CC[C@@H](NC(=O)[C@@H](N)CC(=O)[O-])C1=O	ZINC000708947190	977448292	/nfs/dbraw/zinc/44/82/92/977448292.db2.gz	HCCOONGIOMOYEN-JGVFFNPUSA-N	-1	3	257.290	-1.086	10	0		CAAEHM
CC(C)N1CC[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C1=O	ZINC000708947197	977448306	/nfs/dbraw/zinc/44/83/06/977448306.db2.gz	HCCOONGIOMOYEN-YUMQZZPRSA-N	-1	3	257.290	-1.086	10	0		CAAEHM
CN(CCO)CCN(C)C(=O)c1cn(CC(=O)[O-])nn1	ZINC000691371272	954682058	/nfs/dbraw/zinc/68/20/58/954682058.db2.gz	KFCKLUNFFGJRRS-UHFFFAOYSA-N	-1	3	285.304	-1.641	10	0		CAAEHM
CN(CCO)CCN(C)C(=O)[C@@H]1CC(C(=O)[O-])=NO1	ZINC000691369627	954682323	/nfs/dbraw/zinc/68/23/23/954682323.db2.gz	CEIUOCHFJIGOLC-VIFPVBQESA-N	-1	3	273.289	-1.402	10	0		CAAEHM
NC(=O)C[C@@H]1CCN([C@H]2CCN(CC(=O)[O-])C2=O)C1	ZINC000694913152	954799217	/nfs/dbraw/zinc/79/92/17/954799217.db2.gz	UPVDTQLORWYJIN-IUCAKERBSA-N	-1	3	269.301	-1.131	10	0		CAAEHM
CNC(=O)[C@H]1CCN([C@@H]2CCN(CC(=O)[O-])C2=O)C1	ZINC000694950975	954799685	/nfs/dbraw/zinc/79/96/85/954799685.db2.gz	BOONFYQRHUBANB-DTWKUNHWSA-N	-1	3	269.301	-1.260	10	0		CAAEHM
NC(=O)C[C@@H]1CCN([C@@H]2CCN(CC(=O)[O-])C2=O)C1	ZINC000694913150	954800461	/nfs/dbraw/zinc/80/04/61/954800461.db2.gz	UPVDTQLORWYJIN-DTWKUNHWSA-N	-1	3	269.301	-1.131	10	0		CAAEHM
CN1CC[C@@](O)(CNCCS(=O)(=O)CC(=O)[O-])C1	ZINC000705700681	954939501	/nfs/dbraw/zinc/93/95/01/954939501.db2.gz	OPRGRTIKGZCWLW-SNVBAGLBSA-N	-1	3	280.346	-1.858	10	0		CAAEHM
C[C@@]1(C(N)=O)CCN([C@@H]2CCN(CC(=O)[O-])C2=O)C1	ZINC000694797330	968951911	/nfs/dbraw/zinc/95/19/11/968951911.db2.gz	XXYMSLMXIACBGW-PRHODGIISA-N	-1	3	269.301	-1.131	10	0		CAAEHM
COC[C@@]1(C(=O)[O-])CCCN1C(=O)[C@H]1CNCCN1C	ZINC000686091847	976097229	/nfs/dbraw/zinc/09/72/29/976097229.db2.gz	QJZWNERVHJPMAO-ZWNOBZJWSA-N	-1	3	285.344	-1.018	10	0		CAAEHM
CN1CCNC[C@@H]1C(=O)NCC1(C(=O)[O-])CCOCC1	ZINC000686123683	976098906	/nfs/dbraw/zinc/09/89/06/976098906.db2.gz	RWLGRPBPGTYMBH-SNVBAGLBSA-N	-1	3	285.344	-1.112	10	0		CAAEHM
COCCN(CC(=O)[O-])C(=O)[C@H]1CNCCN1C	ZINC000686124791	976099331	/nfs/dbraw/zinc/09/93/31/976099331.db2.gz	GIZYMTMTIXQFGC-SECBINFHSA-N	-1	3	259.306	-1.550	10	0		CAAEHM
COC[C@@](C)(NC(=O)[C@H]1CNCCN1C)C(=O)[O-]	ZINC000686125132	976099933	/nfs/dbraw/zinc/09/99/33/976099933.db2.gz	ISAJJJROZPUYRR-LDYMZIIASA-N	-1	3	259.306	-1.504	10	0		CAAEHM
CN(CCO)CCN(C)C(=O)Cn1cc(C(=O)[O-])nn1	ZINC000691371282	976353828	/nfs/dbraw/zinc/35/38/28/976353828.db2.gz	KHCBIHGHCXRTQR-UHFFFAOYSA-N	-1	3	285.304	-1.641	10	0		CAAEHM
NC(=O)[C@H]1CN(Cc2cc(C(=O)[O-])co2)C[C@@H]1C(N)=O	ZINC000693441710	976635169	/nfs/dbraw/zinc/63/51/69/976635169.db2.gz	BUQVLPPMDUAEDO-IUCAKERBSA-N	-1	3	281.268	-1.004	10	0		CAAEHM
O=C([O-])CN1CCN(CCN2CCCS2(=O)=O)CC1	ZINC000695065858	976773717	/nfs/dbraw/zinc/77/37/17/976773717.db2.gz	SLEFVQXHJLGPKZ-UHFFFAOYSA-N	-1	3	291.373	-1.276	10	0		CAAEHM
C[C@H](CNCCn1cc(C(=O)[O-])nn1)S(C)(=O)=O	ZINC000697643953	976854791	/nfs/dbraw/zinc/85/47/91/976854791.db2.gz	ZNKFXJQPLYQUGF-SSDOTTSWSA-N	-1	3	276.318	-1.001	10	0		CAAEHM
CN1CCN(C(=O)[C@H](N)CCC(=O)[O-])[C@@H](CO)C1	ZINC000699488206	976916302	/nfs/dbraw/zinc/91/63/02/976916302.db2.gz	VPFHMVDVIMSFNK-RKDXNWHRSA-N	-1	3	259.306	-1.687	10	0		CAAEHM
CN(C)C[C@H](N)C(=O)N1CCO[C@@H](CC(=O)[O-])C1	ZINC000702428989	977084468	/nfs/dbraw/zinc/08/44/68/977084468.db2.gz	JSMXNGZHTRIJDR-IUCAKERBSA-N	-1	3	259.306	-1.423	10	0		CAAEHM
CO[C@@H]1CN(CCS(N)(=O)=O)[C@@](C)(C(=O)[O-])C1	ZINC000702749985	977120398	/nfs/dbraw/zinc/12/03/98/977120398.db2.gz	HDPIQCVBCYQORE-IONNQARKSA-N	-1	3	266.319	-1.161	10	0		CAAEHM
NC(=O)[C@H]1CN(Cc2ccc(C(=O)[O-])o2)C[C@@H]1C(N)=O	ZINC000703534620	977170798	/nfs/dbraw/zinc/17/07/98/977170798.db2.gz	YJRWIPYCHDXLJX-YUMQZZPRSA-N	-1	3	281.268	-1.004	10	0		CAAEHM
CCN(CCS(C)(=O)=O)C(=O)[C@@H](N)CC(=O)[O-]	ZINC000708487958	977429362	/nfs/dbraw/zinc/42/93/62/977429362.db2.gz	UVSPYZCLTIOOQT-ZETCQYMHSA-N	-1	3	266.319	-1.319	10	0		CAAEHM
CN(C)C[C@H](CO)NC(=O)[C@H]1CC[C@@H](C(=O)[O-])O1	ZINC000716687668	977850933	/nfs/dbraw/zinc/85/09/33/977850933.db2.gz	AUEZYFSEJNMMMD-HLTSFMKQSA-N	-1	3	260.290	-1.343	10	0		CAAEHM
CN(C(=O)[C@@H](N)CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000082572090	178109726	/nfs/dbraw/zinc/10/97/26/178109726.db2.gz	VTKRICHRTAYVMS-RQJHMYQMSA-N	-1	3	264.303	-1.566	10	0		CAAEHM
CN(C(=O)[C@H](N)CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000082572088	178110001	/nfs/dbraw/zinc/11/00/01/178110001.db2.gz	VTKRICHRTAYVMS-RNFRBKRXSA-N	-1	3	264.303	-1.566	10	0		CAAEHM
O=C([O-])CCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO	ZINC000022054071	304046350	/nfs/dbraw/zinc/04/63/50/304046350.db2.gz	KTNVTDIFZTZBJY-FSZOTQKASA-N	-1	3	277.317	-1.609	10	0	in-vitro	CAAEHM
C[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000002560938	372761222	/nfs/dbraw/zinc/76/12/22/372761222.db2.gz	UOSWCIDSPAXVAJ-ACZMJKKPSA-N	-1	3	288.304	-2.456	10	0		CAAEHM
[O-]N=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000013516448	372790439	/nfs/dbraw/zinc/79/04/39/372790439.db2.gz	QROZCFCNYCVEDO-KQYNXXCUSA-N	-1	3	283.244	-1.761	10	0		CAAEHM
CC(C)[C@@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000003792009	372766502	/nfs/dbraw/zinc/76/65/02/372766502.db2.gz	LXTJQOKOTMRERV-LPZLMQDUSA-N	-1	3	279.289	-2.513	10	0	in-vitro	CAAEHM
O=c1[n-]cnc2c1ncn2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000018123143	372798651	/nfs/dbraw/zinc/79/86/51/372798651.db2.gz	UGQMRVRMYYASKQ-KMPDEGCQSA-N	-1	3	268.229	-2.269	10	0	endogenous,in-man	CAAEHM
N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@H](O)[C@@H]1O	ZINC000044608624	372831766	/nfs/dbraw/zinc/83/17/66/372831766.db2.gz	MTDHILKWIRSIHB-VFUOTHLCSA-N	-1	3	259.236	-3.428	10	0		CAAEHM
CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(F)c(=O)[n-]c1=O	ZINC000043771786	372877981	/nfs/dbraw/zinc/87/79/81/372877981.db2.gz	LOAIYNPYHNWHGS-JXOAFFINSA-N	-1	3	276.220	-2.059	10	0		CAAEHM
C[C@@H](O[C@H]1[C@H](N)[C@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-]	ZINC000071756471	372900937	/nfs/dbraw/zinc/90/09/37/372900937.db2.gz	MSFSPUZXLOGKHJ-DIHXXKPSSA-N	-1	3	251.235	-2.758	10	0		CAAEHM
CCN1C[C@H](C(=O)N2CC[C@]3(C2)NC(=O)[N-]C3=O)CC1=O	ZINC000084795902	372903350	/nfs/dbraw/zinc/90/33/50/372903350.db2.gz	SFDIEMWIHGJKIQ-AMIZOPFISA-N	-1	3	294.311	-1.335	10	0		CAAEHM
CO[C@]1(C(=O)[O-])C[C@@H](O)[C@@H](N)[C@H]([C@H](O)[C@H](O)CO)O1	ZINC000016123795	372997380	/nfs/dbraw/zinc/99/73/80/372997380.db2.gz	OMVQZDUAKZZNEF-MXGCPANSSA-N	-1	3	281.261	-3.395	10	0		CAAEHM
C[C@H](O)[C@H]1O[C@H](Nc2ccnc(=O)[nH]2)[C@]([O-])(F)[C@@H]1O	ZINC000199120792	373060123	/nfs/dbraw/zinc/06/01/23/373060123.db2.gz	SAHIJEYUSDHHGL-DPWWFHJDSA-N	-1	3	275.236	-1.694	10	0		CAAEHM
N[C@@H]1[C@H](O)O[C@@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]1O	ZINC000002386566	373571533	/nfs/dbraw/zinc/57/15/33/373571533.db2.gz	MTDHILKWIRSIHB-MDMQIMBFSA-N	-1	3	259.236	-3.428	10	0		CAAEHM
NC(=O)C[C@H](N[C@@H]1CCS(=O)(=O)C1)C(=O)[O-]	ZINC000026468871	373631598	/nfs/dbraw/zinc/63/15/98/373631598.db2.gz	XWNJCNALTNAKBP-RITPCOANSA-N	-1	3	250.276	-1.908	10	0		CAAEHM
CC(=O)N[C@@H]1[C@@H](O)[C@]([O-])(F)[C@@H]([C@H](O)F)O[C@@H]1O	ZINC000575448365	373611581	/nfs/dbraw/zinc/61/15/81/373611581.db2.gz	DAOIBCYSHNVMAP-ICCZOJKTSA-N	-1	3	257.189	-2.485	10	0		CAAEHM
COCC(COC)S(=O)(=O)[N-][C@@H]1CCOC[C@@H]1O	ZINC000641633109	373810578	/nfs/dbraw/zinc/81/05/78/373810578.db2.gz	CFMNGWWBRVITIH-ZJUUUORDSA-N	-1	3	283.346	-1.283	10	0		CAAEHM
CC(C)(CO)[C@@H](O)C(=O)[C@H](CN)S(=O)(=O)[O-]	ZINC000020232406	374025594	/nfs/dbraw/zinc/02/55/94/374025594.db2.gz	NTAOSDXPMUWHBT-FSPLSTOPSA-N	-1	3	255.292	-1.850	10	0		CAAEHM
CO[C@@]1(C(=O)[O-])C[C@@H](O)[C@@H](N)[C@@H]([C@H](O)[C@H](O)CO)O1	ZINC000106383979	374048309	/nfs/dbraw/zinc/04/83/09/374048309.db2.gz	OMVQZDUAKZZNEF-DJYFBOTKSA-N	-1	3	281.261	-3.395	10	0		CAAEHM
Nc1n[nH]cc1S(=O)(=O)[N-]CCN1CCOCC1	ZINC000037557653	184540735	/nfs/dbraw/zinc/54/07/35/184540735.db2.gz	RJLFAFFKXRWMAM-UHFFFAOYSA-N	-1	3	275.334	-1.398	10	0		CAAEHM
COC(=O)[C@@H](O)C[N-]S(=O)(=O)N1C[C@@H](C)OC[C@H]1C	ZINC000408146534	252224844	/nfs/dbraw/zinc/22/48/44/252224844.db2.gz	QCONZNBEAIQNRE-HLTSFMKQSA-N	-1	3	296.345	-1.536	10	0		CAAEHM
C[C@@H](O)CN1CCN(Cc2nc(=O)n(C)[n-]2)C[C@H]1C	ZINC000408149862	252225386	/nfs/dbraw/zinc/22/53/86/252225386.db2.gz	MZOBPJWIPWSSQL-NXEZZACHSA-N	-1	3	269.349	-1.005	10	0		CAAEHM
COC(=O)[C@@H]1CC[C@H]1C(=O)N1CCN2C(=O)[N-]C(=O)[C@@H]2C1	ZINC000408070078	252220568	/nfs/dbraw/zinc/22/05/68/252220568.db2.gz	FDYIVMPWIFCXCQ-HLTSFMKQSA-N	-1	3	295.295	-1.052	10	0		CAAEHM
C[C@@H]1CCN(C(=O)CN2CC(=O)[N-]C2=O)C[C@H]1O	ZINC000408093378	252221584	/nfs/dbraw/zinc/22/15/84/252221584.db2.gz	BIBMRXBPQHNQEY-HTQZYQBOSA-N	-1	3	255.274	-1.233	10	0		CAAEHM
CN(C)C[C@H]1CN(C(=O)c2cnc([O-])n(C)c2=O)CCO1	ZINC000408406561	252239669	/nfs/dbraw/zinc/23/96/69/252239669.db2.gz	VAKIPYWDRGVTOR-VIFPVBQESA-N	-1	3	296.327	-1.112	10	0		CAAEHM
CNC(=O)[C@H](CO)[N-]S(=O)(=O)N1C[C@H](C)OC[C@@H]1C	ZINC000408336404	252235419	/nfs/dbraw/zinc/23/54/19/252235419.db2.gz	NVAYXJGDHJXKLL-CIUDSAMLSA-N	-1	3	295.361	-1.963	10	0		CAAEHM
CNC(=O)[C@H](CO)[N-]S(=O)(=O)N1C[C@@H](C)OC[C@@H]1C	ZINC000408336407	252235471	/nfs/dbraw/zinc/23/54/71/252235471.db2.gz	NVAYXJGDHJXKLL-YIZRAAEISA-N	-1	3	295.361	-1.963	10	0		CAAEHM
C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000004899723	409320009	/nfs/dbraw/zinc/32/00/09/409320009.db2.gz	CXRCVCURMBFFOL-FXQIFTODSA-N	-1	3	257.290	-1.086	10	0	in-vitro	CAAEHM
CCCNS(=O)(=O)NCc1nc(CN)cc(=O)[n-]1	ZINC000658408246	409483230	/nfs/dbraw/zinc/48/32/30/409483230.db2.gz	CBHBDYBCMFOVGK-UHFFFAOYSA-N	-1	3	275.334	-1.025	10	0		CAAEHM
CC(C)NS(=O)(=O)NCc1nc(CN)cc(=O)[n-]1	ZINC000658408470	409483996	/nfs/dbraw/zinc/48/39/96/409483996.db2.gz	HYFULVHCKRSHDB-UHFFFAOYSA-N	-1	3	275.334	-1.027	10	0		CAAEHM
C[C@@H](N)C(=O)NCC(=O)NCC(=O)NCC(=O)[O-]	ZINC000004761002	170013449	/nfs/dbraw/zinc/01/34/49/170013449.db2.gz	KEULKIZRPKJGIH-RXMQYKEDSA-N	-1	3	260.250	-3.233	10	0		CAAEHM
CCC[C@@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-]	ZINC000004795122	170018545	/nfs/dbraw/zinc/01/85/45/170018545.db2.gz	CMTXAJGYUSTKLY-PRJMDXOYSA-N	-1	3	251.304	-1.013	10	0		CAAEHM
CCC[C@H](N[C@@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-]	ZINC000004795118	170018700	/nfs/dbraw/zinc/01/87/00/170018700.db2.gz	CMTXAJGYUSTKLY-RNJXMRFFSA-N	-1	3	251.304	-1.013	10	0		CAAEHM
CC(C(=O)N1CCOCC1)S(=O)(=O)CC(=O)[O-]	ZINC000020421049	171187322	/nfs/dbraw/zinc/18/73/22/171187322.db2.gz	KSNIGVSCUZXIRU-SSDOTTSWSA-N	-1	3	265.287	-1.267	10	0		CAAEHM
O=C(c1c[nH]c(=O)[n-]c1=O)N1CCC[C@@H](CO)C1	ZINC000035150136	172013119	/nfs/dbraw/zinc/01/31/19/172013119.db2.gz	LRRFRNNXFQZJAS-SSDOTTSWSA-N	-1	3	253.258	-1.092	10	0		CAAEHM
COC(=O)[C@@H](CO)NC(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000035162439	172022732	/nfs/dbraw/zinc/02/27/32/172022732.db2.gz	ABOXGMBRYCDMDO-RXMQYKEDSA-N	-1	3	257.202	-2.673	10	0		CAAEHM
COC(=O)[C@H](CO)NC(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000035162440	172022979	/nfs/dbraw/zinc/02/29/79/172022979.db2.gz	ABOXGMBRYCDMDO-YFKPBYRVSA-N	-1	3	257.202	-2.673	10	0		CAAEHM
COC(=O)[C@H](CO)NC(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000035162446	172023047	/nfs/dbraw/zinc/02/30/47/172023047.db2.gz	DVKFLIKEZRQUGR-YFKPBYRVSA-N	-1	3	257.202	-2.261	10	0		CAAEHM
COC(=O)[C@H](NC(=O)c1c[nH]c(=O)[n-]c1=O)C(C)C	ZINC000035175620	172028518	/nfs/dbraw/zinc/02/85/18/172028518.db2.gz	CAZXDSQNVWPHSU-SSDOTTSWSA-N	-1	3	269.257	-1.009	10	0		CAAEHM
NC(=O)[C@@H]1CCCN(C(=O)CSC[C@@H](N)C(=O)[O-])C1	ZINC000035296442	172108623	/nfs/dbraw/zinc/10/86/23/172108623.db2.gz	JOFNTZLSBHEEHE-HTQZYQBOSA-N	-1	3	289.357	-1.145	10	0		CAAEHM
NC(=O)CCS(=O)(=O)CCSC[C@H](N)C(=O)[O-]	ZINC000035296309	172108743	/nfs/dbraw/zinc/10/87/43/172108743.db2.gz	GUEBWSMPNRNNRI-LURJTMIESA-N	-1	3	284.359	-1.578	10	0		CAAEHM
C[C@]1(NC(=O)CNCCC(=O)[O-])CCS(=O)(=O)C1	ZINC000035385946	172167942	/nfs/dbraw/zinc/16/79/42/172167942.db2.gz	LYEPCBVZGIGVAH-JTQLQIEISA-N	-1	3	278.330	-1.256	10	0		CAAEHM
CN(CC(=O)NC1CC1)C(=O)CNCCC(=O)[O-]	ZINC000035385962	172168074	/nfs/dbraw/zinc/16/80/74/172168074.db2.gz	HAFBMWFAIUIKHO-UHFFFAOYSA-N	-1	3	257.290	-1.212	10	0		CAAEHM
CS(=O)(=O)N1CCN(C(=O)CNCCC(=O)[O-])CC1	ZINC000035386240	172168229	/nfs/dbraw/zinc/16/82/29/172168229.db2.gz	MJGJOHSQVWGMID-UHFFFAOYSA-N	-1	3	293.345	-1.846	10	0		CAAEHM
O=C([O-])CCNCC(=O)N[C@H]1CCS(=O)(=O)C1	ZINC000035386494	172168850	/nfs/dbraw/zinc/16/88/50/172168850.db2.gz	NLQNAUXLGYTUFP-ZETCQYMHSA-N	-1	3	264.303	-1.646	10	0		CAAEHM
CN(C(=O)CNCCC(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000035386374	172168990	/nfs/dbraw/zinc/16/89/90/172168990.db2.gz	JEFUKIFLPSWDLS-MRVPVSSYSA-N	-1	3	278.330	-1.304	10	0		CAAEHM
NC(=O)[C@@H]1CCCN(C(=O)CNCCC(=O)[O-])C1	ZINC000035386686	172169220	/nfs/dbraw/zinc/16/92/20/172169220.db2.gz	NRBPABKXPHBMFB-MRVPVSSYSA-N	-1	3	257.290	-1.225	10	0		CAAEHM
CC(=O)N1CCN(C(=O)CNCCC(=O)[O-])CC1	ZINC000035386628	172169228	/nfs/dbraw/zinc/16/92/28/172169228.db2.gz	MNFPIWXCSIOKND-UHFFFAOYSA-N	-1	3	257.290	-1.259	10	0		CAAEHM
C[C@H](NCCS(=O)(=O)CCC(N)=O)C(=O)[O-]	ZINC000035387311	172169391	/nfs/dbraw/zinc/16/93/91/172169391.db2.gz	NPEBMYWBJWHBRX-LURJTMIESA-N	-1	3	252.292	-1.661	10	0		CAAEHM
CCn1cc(S(=O)(=O)[N-]CC(=O)NC)c(N)n1	ZINC000037558926	173269691	/nfs/dbraw/zinc/26/96/91/173269691.db2.gz	JKMOHFVIULLFGL-UHFFFAOYSA-N	-1	3	261.307	-1.491	10	0		CAAEHM
CCNC(=O)C[N-]S(=O)(=O)c1cn(CC)nc1N	ZINC000037559422	173269785	/nfs/dbraw/zinc/26/97/85/173269785.db2.gz	WJFRLIJWVJLUHP-UHFFFAOYSA-N	-1	3	275.334	-1.100	10	0		CAAEHM
Cn1cnnc1C[N-]S(=O)(=O)c1ccc(=O)[nH]c1	ZINC000038008182	173972559	/nfs/dbraw/zinc/97/25/59/173972559.db2.gz	RNHNYHMARDZZSI-UHFFFAOYSA-N	-1	3	269.286	-1.018	10	0		CAAEHM
COC(=O)Cn1cc(NC(=O)c2c[nH]c(=O)[n-]c2=O)cn1	ZINC000038030001	174021320	/nfs/dbraw/zinc/02/13/20/174021320.db2.gz	PKWXMYNMPGKGGU-UHFFFAOYSA-N	-1	3	293.239	-1.315	10	0		CAAEHM
CN(CC(=O)N1CCNCC1)C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000038031197	174024437	/nfs/dbraw/zinc/02/44/37/174024437.db2.gz	JCXHWSKMTZGCNF-UHFFFAOYSA-N	-1	3	295.299	-2.433	10	0		CAAEHM
CN(CC(=O)N1CCNCC1)C(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000038031221	174024477	/nfs/dbraw/zinc/02/44/77/174024477.db2.gz	XABOUQVUMUWVKT-UHFFFAOYSA-N	-1	3	295.299	-2.021	10	0		CAAEHM
CC(C)[C@H](N)C(=O)NCC(=O)N[C@H](CO)C(=O)[O-]	ZINC000039809274	174173445	/nfs/dbraw/zinc/17/34/45/174173445.db2.gz	LAYSXAOGWHKNED-SVRRBLITSA-N	-1	3	261.278	-2.352	10	0		CAAEHM
COC(=O)C[C@H](NC(=O)CN1CCNCC1)C(=O)[O-]	ZINC000071337568	176128157	/nfs/dbraw/zinc/12/81/57/176128157.db2.gz	FWVSQDOSXMRPAP-QMMMGPOBSA-N	-1	3	273.289	-1.976	10	0		CAAEHM
O=c1[n-]cnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1O	ZINC000077286849	177249476	/nfs/dbraw/zinc/24/94/76/177249476.db2.gz	RPZDLTVHZJHPAW-JFWOZONXSA-N	-1	3	252.230	-1.240	10	0	in-vitro	CAAEHM
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)[O-])=C[C@@H]1N	ZINC000005884083	278182561	/nfs/dbraw/zinc/18/25/61/278182561.db2.gz	NKENBBIXEGPQLS-UFGQHTETSA-N	-1	3	290.272	-3.100	10	0	in-vivo	CAAEHM
CC(C)[C@@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000013886570	279907643	/nfs/dbraw/zinc/90/76/43/279907643.db2.gz	LXTJQOKOTMRERV-CDDJKKQXSA-N	-1	3	279.289	-2.513	10	0	in-vitro	CAAEHM
CCOC(=O)[C@H](C)NC(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000049497330	521203558	/nfs/dbraw/zinc/20/35/58/521203558.db2.gz	XEEPWSQKBDONOL-YFKPBYRVSA-N	-1	3	255.230	-1.255	10	0		CAAEHM
COCC[C@H](NC(=O)CN1CCNCC1)C(=O)[O-]	ZINC000052786509	521955082	/nfs/dbraw/zinc/95/50/82/521955082.db2.gz	CHBVBGIBQQCHHV-VIFPVBQESA-N	-1	3	259.306	-1.503	10	0		CAAEHM
COCCN(C)CCNC(=O)N[C@H](CO)C(=O)[O-]	ZINC000061399966	523597669	/nfs/dbraw/zinc/59/76/69/523597669.db2.gz	LOOCUJVDIUOXEY-MRVPVSSYSA-N	-1	3	263.294	-1.691	10	0		CAAEHM
COC(=O)[C@@H]1C[C@H]1C(=O)N1CCC[C@@]2(C1)NC(=O)[N-]C2=O	ZINC000279340371	523797556	/nfs/dbraw/zinc/79/75/56/523797556.db2.gz	BQLNACJGLAAHDV-RBDZCENOSA-N	-1	3	295.295	-1.004	10	0		CAAEHM
CN(C)C(=O)[C@H]1CCCN1C(=O)CN1CC(=O)[N-]C1=O	ZINC000265448806	524015199	/nfs/dbraw/zinc/01/51/99/524015199.db2.gz	WHOAOGSEVUXCEC-MRVPVSSYSA-N	-1	3	282.300	-1.383	10	0		CAAEHM
CC(C)[C@H](N)C(=O)NCC(=O)NC(C)(C)c1nnn[n-]1	ZINC000262280484	529038201	/nfs/dbraw/zinc/03/82/01/529038201.db2.gz	ZEJGHOUKOHEOJW-QMMMGPOBSA-N	-1	3	283.336	-1.350	10	0		CAAEHM
CC(C)[C@H](N)C(=O)NCC(=O)NC(C)(C)c1nn[n-]n1	ZINC000262280484	529038203	/nfs/dbraw/zinc/03/82/03/529038203.db2.gz	ZEJGHOUKOHEOJW-QMMMGPOBSA-N	-1	3	283.336	-1.350	10	0		CAAEHM
N[C@@H]1[C@@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@H]([NH3+])[C@H]1O	ZINC000004096110	560193789	/nfs/dbraw/zinc/19/37/89/560193789.db2.gz	UGKIWJFUWGWWEX-XJQRDMAOSA-N	-1	3	258.167	-3.785	10	0	in-vitro	CAAEHM
NC(=O)C[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000033976414	571747938	/nfs/dbraw/zinc/74/79/38/571747938.db2.gz	FFMIYIMKQIMDPK-BQBZGAKWSA-N	-1	3	269.261	-2.276	10	0	endogenous,in-man	CAAEHM
NC(=O)CC[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)[O-]	ZINC000034410585	571751519	/nfs/dbraw/zinc/75/15/19/571751519.db2.gz	LOJYQMFIIJVETK-NTSWFWBYSA-N	-1	3	274.277	-2.586	10	0	endogenous,in-man	CAAEHM
C[C@H](O)[C@H]1O[C@@H](Nc2ccnc(=O)[nH]2)[C@]([O-])(F)[C@@H]1O	ZINC000199120766	570379435	/nfs/dbraw/zinc/37/94/35/570379435.db2.gz	SAHIJEYUSDHHGL-BCROTXFESA-N	-1	3	275.236	-1.694	10	0		CAAEHM
NC(=[NH2+])NCCC[C@@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000004533757	571687187	/nfs/dbraw/zinc/68/71/87/571687187.db2.gz	SIFXMYAHXJGAFC-RITPCOANSA-N	-1	3	289.292	-2.379	10	0	endogenous,in-man	CAAEHM
N[C@H](CC(=O)[O-])C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000004533725	571687069	/nfs/dbraw/zinc/68/70/69/571687069.db2.gz	OAMLVOVXNKILLQ-RQJHMYQMSA-N	-1	3	261.278	-1.513	10	0	endogenous,in-man	CAAEHM
N[C@@H](CCCC[NH3+])C(=O)N[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000004556674	571687266	/nfs/dbraw/zinc/68/72/66/571687266.db2.gz	CIOWSLJGLSUOME-NKWVEPMBSA-N	-1	3	261.278	-1.513	10	0	endogenous,in-man	CAAEHM
NC(=O)C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000040472704	571763283	/nfs/dbraw/zinc/76/32/83/571763283.db2.gz	ONWMQORSVZYVNH-VHSXEESVSA-N	-1	3	295.295	-1.293	10	0	endogenous,in-man	CAAEHM
NC(=O)C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000050027877	571769669	/nfs/dbraw/zinc/76/96/69/571769669.db2.gz	ONWMQORSVZYVNH-ZJUUUORDSA-N	-1	3	295.295	-1.293	10	0	endogenous,in-man	CAAEHM
CCS(=O)(=O)C1(CNC(=O)[C@@H](N)CC(=O)[O-])CC1	ZINC000693480729	976639480	/nfs/dbraw/zinc/63/94/80/976639480.db2.gz	ONYGLSOPRDGGIO-ZETCQYMHSA-N	-1	3	278.330	-1.128	10	0		CAAEHM
CN(C)C[C@H](N)C(=O)NC[C@H]1[C@@H](C(=O)[O-])C1(F)F	ZINC000714800651	977679490	/nfs/dbraw/zinc/67/94/90/977679490.db2.gz	BDWHUYVTLOIGFD-ACZMJKKPSA-N	-1	3	265.260	-1.043	10	0		CAAEHM
CC(C)(CC(N)=O)N[C@@H]1CCN(CC(=O)[O-])C1=O	ZINC000694753491	954784018	/nfs/dbraw/zinc/78/40/18/954784018.db2.gz	YEMMFLCXWAIQII-SSDOTTSWSA-N	-1	3	257.290	-1.085	10	0		CAAEHM
CNC(=O)[C@@H]1CCN([C@@H]2CCN(CC(=O)[O-])C2=O)C1	ZINC000694950977	954799291	/nfs/dbraw/zinc/79/92/91/954799291.db2.gz	BOONFYQRHUBANB-RKDXNWHRSA-N	-1	3	269.301	-1.260	10	0		CAAEHM
CNC(=O)[C@H]1CCN([C@H]2CCN(CC(=O)[O-])C2=O)C1	ZINC000694950976	954800034	/nfs/dbraw/zinc/80/00/34/954800034.db2.gz	BOONFYQRHUBANB-IUCAKERBSA-N	-1	3	269.301	-1.260	10	0		CAAEHM
NC(=O)C[C@H]1CCN([C@H]2CCN(CC(=O)[O-])C2=O)C1	ZINC000694913149	954800146	/nfs/dbraw/zinc/80/01/46/954800146.db2.gz	UPVDTQLORWYJIN-BDAKNGLRSA-N	-1	3	269.301	-1.131	10	0		CAAEHM
C[C@]1(C(N)=O)CCN([C@H]2CCN(CC(=O)[O-])C2=O)C1	ZINC000694797332	968951931	/nfs/dbraw/zinc/95/19/31/968951931.db2.gz	XXYMSLMXIACBGW-UFBFGSQYSA-N	-1	3	269.301	-1.131	10	0		CAAEHM
CN1CC[C@@H]1CNCCS(=O)(=O)CC(=O)[O-]	ZINC000710255788	969044810	/nfs/dbraw/zinc/04/48/10/969044810.db2.gz	MZSXVBKMRIKAEO-MRVPVSSYSA-N	-1	3	250.320	-1.221	10	0		CAAEHM
COC[C@@]1(C(=O)[O-])CCCN1C(=O)[C@@H]1CNCCN1C	ZINC000686091844	976097542	/nfs/dbraw/zinc/09/75/42/976097542.db2.gz	QJZWNERVHJPMAO-GXFFZTMASA-N	-1	3	285.344	-1.018	10	0		CAAEHM
CN1CCNC[C@H]1C(=O)N1CCO[C@H](C(=O)[O-])C1	ZINC000686126417	976099400	/nfs/dbraw/zinc/09/94/00/976099400.db2.gz	MEKYYSRAFZVPHW-IUCAKERBSA-N	-1	3	257.290	-1.798	10	0		CAAEHM
CN1CCNC[C@@H]1C(=O)N1CCO[C@@H](C(=O)[O-])C1	ZINC000686126430	976100270	/nfs/dbraw/zinc/10/02/70/976100270.db2.gz	MEKYYSRAFZVPHW-RKDXNWHRSA-N	-1	3	257.290	-1.798	10	0		CAAEHM
COCCN(CC(=O)[O-])C(=O)[C@@H]1CNCCN1C	ZINC000686124793	976100367	/nfs/dbraw/zinc/10/03/67/976100367.db2.gz	GIZYMTMTIXQFGC-VIFPVBQESA-N	-1	3	259.306	-1.550	10	0		CAAEHM
CN1CCNC[C@@H]1C(=O)N1CCO[C@@H](CC(=O)[O-])C1	ZINC000686129741	976101409	/nfs/dbraw/zinc/10/14/09/976101409.db2.gz	YFVMMXBUKIUIDP-VHSXEESVSA-N	-1	3	271.317	-1.408	10	0		CAAEHM
NC(=O)[C@H]1CN(Cc2cc(C(=O)[O-])co2)C[C@H]1C(N)=O	ZINC000693441709	976635105	/nfs/dbraw/zinc/63/51/05/976635105.db2.gz	BUQVLPPMDUAEDO-DTORHVGOSA-N	-1	3	281.268	-1.004	10	0		CAAEHM
O=C([O-])[C@H]1C[C@H](O)CN(CCN2C(=O)CNC2=O)C1	ZINC000695178279	976787728	/nfs/dbraw/zinc/78/77/28/976787728.db2.gz	ZPBLMYKEUZKCCP-YUMQZZPRSA-N	-1	3	271.273	-1.694	10	0		CAAEHM
CN1CCN(C(=O)[C@H](N)CCC(=O)[O-])[C@H](CO)C1	ZINC000699488204	976915995	/nfs/dbraw/zinc/91/59/95/976915995.db2.gz	VPFHMVDVIMSFNK-DTWKUNHWSA-N	-1	3	259.306	-1.687	10	0		CAAEHM
CO[C@@H]1CN(CCS(N)(=O)=O)[C@](C)(C(=O)[O-])C1	ZINC000702749984	977120556	/nfs/dbraw/zinc/12/05/56/977120556.db2.gz	HDPIQCVBCYQORE-CBAPKCEASA-N	-1	3	266.319	-1.161	10	0		CAAEHM
NC(C(=O)NCCn1cc(C(=O)[O-])nn1)C(F)(F)F	ZINC000705549978	977282316	/nfs/dbraw/zinc/28/23/16/977282316.db2.gz	IOTDTBNIBXHCEZ-YFKPBYRVSA-N	-1	3	281.194	-1.018	10	0		CAAEHM
O=C([O-])[C@]1(O)CCN(CCN2C(=O)CCC2=O)C1	ZINC000706441280	977321695	/nfs/dbraw/zinc/32/16/95/977321695.db2.gz	SGZNOIQJWCBTCJ-NSHDSACASA-N	-1	3	256.258	-1.343	10	0		CAAEHM
CN(C(=O)[C@@H](N)CC(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000082572091	178109611	/nfs/dbraw/zinc/10/96/11/178109611.db2.gz	VTKRICHRTAYVMS-BQBZGAKWSA-N	-1	3	264.303	-1.566	10	0		CAAEHM
N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CO)C(=O)[O-]	ZINC000050027880	571769469	/nfs/dbraw/zinc/76/94/69/571769469.db2.gz	ZSXJENBJGRHKIG-NXEZZACHSA-N	-1	3	268.269	-1.176	10	0	endogenous,in-man	CAAEHM
O=C([O-])CCCCCN1C[C@H](O)[C@H](O)[C@H](O)[C@H]1CO	ZINC000022054059	304046356	/nfs/dbraw/zinc/04/63/56/304046356.db2.gz	KTNVTDIFZTZBJY-DMWPJOQESA-N	-1	3	277.317	-1.609	10	0		CAAEHM
O=C([O-])CCCCCN1C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1CO	ZINC000022054079	304046415	/nfs/dbraw/zinc/04/64/15/304046415.db2.gz	KTNVTDIFZTZBJY-BSJXLVFVSA-N	-1	3	277.317	-1.609	10	0	in-vitro	CAAEHM
O=C([O-])CCCCCN1C[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO	ZINC000022054067	304046489	/nfs/dbraw/zinc/04/64/89/304046489.db2.gz	KTNVTDIFZTZBJY-LLHIFLOGSA-N	-1	3	277.317	-1.609	10	0	in-vitro	CAAEHM
O=C([O-])CCCCCN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000013511397	304046524	/nfs/dbraw/zinc/04/65/24/304046524.db2.gz	KTNVTDIFZTZBJY-CNVPUSNMSA-N	-1	3	277.317	-1.609	10	0	in-vitro	CAAEHM
O=C([O-])CCCCCN1C[C@H](O)[C@H](O)[C@@H](O)[C@H]1CO	ZINC000022054063	304046557	/nfs/dbraw/zinc/04/65/57/304046557.db2.gz	KTNVTDIFZTZBJY-QCZKYFFMSA-N	-1	3	277.317	-1.609	10	0		CAAEHM
C[C@H]1O[C@@H](n2cc(Cl)c(=O)[n-]c2=O)[C@@H](O)[C@H]1O	ZINC000022054457	291241105	/nfs/dbraw/zinc/24/11/05/291241105.db2.gz	GYDDKOLSWBGKSZ-GPJNPLOBSA-N	-1	3	262.649	-1.171	10	0	in-vitro	CAAEHM
N[C@@H](CC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000013546104	372790692	/nfs/dbraw/zinc/79/06/92/372790692.db2.gz	RDVZONQWDDILKB-RCDZKTFBSA-N	-1	3	294.260	-4.296	10	0		CAAEHM
N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)[O-])C[C@@H]1O	ZINC000004097156	372770246	/nfs/dbraw/zinc/77/02/46/372770246.db2.gz	CERZMXAJYMMUDR-YOQZMRDMSA-N	-1	3	267.234	-4.049	10	0	endogenous,in-man	CAAEHM
O=c1[n-]c(=O)c([C@@H]2S[C@H](CO)[C@@H](O)[C@H]2O)c[nH]1	ZINC000199532370	372852469	/nfs/dbraw/zinc/85/24/69/372852469.db2.gz	XMSPIYOXXZUHSE-GBNDHIKLSA-N	-1	3	260.271	-2.066	10	0		CAAEHM
CC(C)[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000065742709	372862730	/nfs/dbraw/zinc/86/27/30/372862730.db2.gz	LXTJQOKOTMRERV-LALMQGGXSA-N	-1	3	279.289	-2.513	10	0		CAAEHM
C[C@H]1O[C@@H](n2cc(Cl)c(=O)[n-]c2=O)[C@@H](O)[C@@H]1O	ZINC000044019501	372892862	/nfs/dbraw/zinc/89/28/62/372892862.db2.gz	GYDDKOLSWBGKSZ-YQHTUYAKSA-N	-1	3	262.649	-1.171	10	0		CAAEHM
Cc1cnn(CCNC(=O)CN2CC(=O)[N-]C2=O)c1	ZINC000117987460	372923864	/nfs/dbraw/zinc/92/38/64/372923864.db2.gz	GUZOHLWFAIUKKV-UHFFFAOYSA-N	-1	3	265.273	-1.140	10	0		CAAEHM
CCN1C[C@@H](C(=O)N2CC[C@@]3(C2)NC(=O)[N-]C3=O)CC1=O	ZINC000084795907	372902980	/nfs/dbraw/zinc/90/29/80/372902980.db2.gz	SFDIEMWIHGJKIQ-SDBXPKJASA-N	-1	3	294.311	-1.335	10	0		CAAEHM
CCN1C[C@@H](C(=O)N2CC[C@]3(C2)NC(=O)[N-]C3=O)CC1=O	ZINC000084795904	372903071	/nfs/dbraw/zinc/90/30/71/372903071.db2.gz	SFDIEMWIHGJKIQ-ISVAXAHUSA-N	-1	3	294.311	-1.335	10	0		CAAEHM
NC(=O)[C@@H](N)Cn1cc(Br)c(=O)[n-]c1=O	ZINC000127837160	372914674	/nfs/dbraw/zinc/91/46/74/372914674.db2.gz	YFKFLUYRQGLCKJ-BYPYZUCNSA-N	-1	3	277.078	-1.888	10	0		CAAEHM
N[C@@H]1[C@@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]1O	ZINC000616583159	373188983	/nfs/dbraw/zinc/18/89/83/373188983.db2.gz	MTDHILKWIRSIHB-RDQKPOQOSA-N	-1	3	259.236	-3.428	10	0		CAAEHM
CC(C)[C@H](NC[C@]1(O)OC[C@@H](O)[C@H](O)[C@H]1O)C(=O)[O-]	ZINC000575232148	373561988	/nfs/dbraw/zinc/56/19/88/373561988.db2.gz	LXTJQOKOTMRERV-YBEMZLNNSA-N	-1	3	279.289	-2.513	10	0		CAAEHM
CC(C)[C@H](N)C(=O)N[C@@H](CC(=O)[O-])C(=O)NC[C@@H](C)O	ZINC000584656785	373658543	/nfs/dbraw/zinc/65/85/43/373658543.db2.gz	UGQNXSAILOYFKW-WEDXCCLWSA-N	-1	3	289.332	-1.574	10	0		CAAEHM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1F	ZINC000033814898	373600482	/nfs/dbraw/zinc/60/04/82/373600482.db2.gz	QURNODSOJKSTBM-BYPJNBLXSA-N	-1	3	264.184	-1.736	10	0		CAAEHM
CC(=O)N[C@@H]1[C@@H](O)[C@]([O-])(F)[C@@H]([C@@H](O)F)O[C@@H]1O	ZINC000575448366	373613507	/nfs/dbraw/zinc/61/35/07/373613507.db2.gz	DAOIBCYSHNVMAP-IIKNFUEMSA-N	-1	3	257.189	-2.485	10	0		CAAEHM
CC(C)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O)C(=O)[O-]	ZINC000065742699	373797378	/nfs/dbraw/zinc/79/73/78/373797378.db2.gz	ZVFBUGZJZNDPOS-FOKACVKASA-N	-1	3	293.316	-2.123	10	0		CAAEHM
NC(=O)C[C@H](NC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O)C(=O)[O-]	ZINC000065742695	373798448	/nfs/dbraw/zinc/79/84/48/373798448.db2.gz	AOBQWGHMIKNEHI-MEHQHOHZSA-N	-1	3	294.260	-4.294	10	0		CAAEHM
CC(C)(CO)[C@@H](O)C(=O)[C@@H](CN)S(=O)(=O)[O-]	ZINC000137762495	374027683	/nfs/dbraw/zinc/02/76/83/374027683.db2.gz	NTAOSDXPMUWHBT-VDTYLAMSSA-N	-1	3	255.292	-1.850	10	0		CAAEHM
CO[C@@H]1[C@@H](O)[C@H](n2cnc3c2nc[n-]c3=O)O[C@@H]1CO	ZINC000106384034	374049743	/nfs/dbraw/zinc/04/97/43/374049743.db2.gz	ABXDBVMGRKZFRC-ICQCTTRCSA-N	-1	3	282.256	-1.615	10	0		CAAEHM
C[C@@H](O[C@H]1[C@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)C(=O)[O-]	ZINC000071756480	374200544	/nfs/dbraw/zinc/20/05/44/374200544.db2.gz	MSFSPUZXLOGKHJ-RCERIVOASA-N	-1	3	251.235	-2.758	10	0		CAAEHM
C[C@@H](O[C@H]1[C@H](N)[C@H](O)O[C@@H](CO)[C@H]1O)C(=O)[O-]	ZINC000071756475	374200626	/nfs/dbraw/zinc/20/06/26/374200626.db2.gz	MSFSPUZXLOGKHJ-UMGFOVJWSA-N	-1	3	251.235	-2.758	10	0		CAAEHM
COC(=O)[C@@H](O)C[N-]S(=O)(=O)N1C[C@H](C)OC[C@@H]1C	ZINC000408146533	252225127	/nfs/dbraw/zinc/22/51/27/252225127.db2.gz	QCONZNBEAIQNRE-CIUDSAMLSA-N	-1	3	296.345	-1.536	10	0		CAAEHM
COC(=O)[C@@H](O)C[N-]S(=O)(=O)N1C[C@@H](C)OC[C@@H]1C	ZINC000408146536	252225458	/nfs/dbraw/zinc/22/54/58/252225458.db2.gz	QCONZNBEAIQNRE-YIZRAAEISA-N	-1	3	296.345	-1.536	10	0		CAAEHM
C[C@H](C(=O)N1CCN2C(=O)[N-]C(=O)[C@H]2C1)N1CCOCC1	ZINC000408034458	252216962	/nfs/dbraw/zinc/21/69/62/252216962.db2.gz	UDEOBIWUUXKGDL-NXEZZACHSA-N	-1	3	296.327	-1.530	10	0		CAAEHM
C[C@H]1CCN(C(=O)CN2CC(=O)[N-]C2=O)C[C@@H]1O	ZINC000408093386	252221819	/nfs/dbraw/zinc/22/18/19/252221819.db2.gz	BIBMRXBPQHNQEY-YUMQZZPRSA-N	-1	3	255.274	-1.233	10	0		CAAEHM
C[C@@H]1CCN(C(=O)CN2CC(=O)[N-]C2=O)C[C@@H]1O	ZINC000408093385	252221988	/nfs/dbraw/zinc/22/19/88/252221988.db2.gz	BIBMRXBPQHNQEY-SFYZADRCSA-N	-1	3	255.274	-1.233	10	0		CAAEHM
CN(C)C[C@@H]1CN(C(=O)c2cnc([O-])n(C)c2=O)CCO1	ZINC000408406560	252239543	/nfs/dbraw/zinc/23/95/43/252239543.db2.gz	VAKIPYWDRGVTOR-SECBINFHSA-N	-1	3	296.327	-1.112	10	0		CAAEHM
CNC(=O)[C@H](CO)[N-]S(=O)(=O)N1C[C@@H](C)OC[C@H]1C	ZINC000408336405	252235105	/nfs/dbraw/zinc/23/51/05/252235105.db2.gz	NVAYXJGDHJXKLL-HLTSFMKQSA-N	-1	3	295.361	-1.963	10	0		CAAEHM
O=C([N-]S(=O)(=O)C1COC1)C1CCCCS1(=O)=O	ZINC000408476192	252243247	/nfs/dbraw/zinc/24/32/47/252243247.db2.gz	KAKSVAIXGRKCFB-MRVPVSSYSA-N	-1	3	297.354	-1.202	10	0		CAAEHM
COC(=O)[C@H]1C[C@@H]1C(=O)NCCCc1nc(=O)[n-][nH]1	ZINC000176271484	533544600	/nfs/dbraw/zinc/54/46/00/533544600.db2.gz	XGVAMLAVFVIYLF-BQBZGAKWSA-N	-1	3	268.273	-1.044	10	0		CAAEHM
COC(=O)[C@H]1C[C@H]1C(=O)NCCCc1nc(=O)[n-][nH]1	ZINC000176271510	533553991	/nfs/dbraw/zinc/55/39/91/533553991.db2.gz	XGVAMLAVFVIYLF-RQJHMYQMSA-N	-1	3	268.273	-1.044	10	0		CAAEHM
N[C@@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@H]1O	ZINC000257487053	409346906	/nfs/dbraw/zinc/34/69/06/409346906.db2.gz	MTDHILKWIRSIHB-FDROIEKHSA-N	-1	3	259.236	-3.428	10	0		CAAEHM
CCNS(=O)(=O)NCc1nc(CN)cc(=O)[n-]1	ZINC000658408570	409484696	/nfs/dbraw/zinc/48/46/96/409484696.db2.gz	KKMXYRUQSBKZRL-UHFFFAOYSA-N	-1	3	261.307	-1.415	10	0		CAAEHM
CCC[C@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-]	ZINC000004795127	170018454	/nfs/dbraw/zinc/01/84/54/170018454.db2.gz	CMTXAJGYUSTKLY-FXQIFTODSA-N	-1	3	251.304	-1.013	10	0		CAAEHM
CCC[C@@H](N[C@H]1CS(=O)(=O)C[C@@H]1O)C(=O)[O-]	ZINC000004795130	170018499	/nfs/dbraw/zinc/01/84/99/170018499.db2.gz	CMTXAJGYUSTKLY-CSMHCCOUSA-N	-1	3	251.304	-1.013	10	0		CAAEHM
C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-]	ZINC000004899730	170038031	/nfs/dbraw/zinc/03/80/31/170038031.db2.gz	IPZQNYYAYVRKKK-FXQIFTODSA-N	-1	3	257.290	-1.086	10	0		CAAEHM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)cc1Cl	ZINC000006091030	170175192	/nfs/dbraw/zinc/17/51/92/170175192.db2.gz	NEJVFDJYSZDPCD-UAKXSSHOSA-N	-1	3	280.639	-1.221	10	0		CAAEHM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)cc1Cl	ZINC000021999930	171348031	/nfs/dbraw/zinc/34/80/31/171348031.db2.gz	LDCUBKKZHSYQTJ-FZGKIIIMSA-N	-1	3	278.648	-2.199	10	0	in-vitro	CAAEHM
O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1Cl	ZINC000021999934	171348380	/nfs/dbraw/zinc/34/83/80/171348380.db2.gz	LDCUBKKZHSYQTJ-BYPJNBLXSA-N	-1	3	278.648	-2.199	10	0		CAAEHM
COC(=O)CC[C@H](NC(=O)[C@@H](N)CC(=O)[O-])C(=O)OC	ZINC000028014546	171545192	/nfs/dbraw/zinc/54/51/92/171545192.db2.gz	YJFLSZMEOCOFJU-BQBZGAKWSA-N	-1	3	290.272	-1.601	10	0		CAAEHM
COC(=O)[C@@H]1CCCN1C(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000035179023	172032190	/nfs/dbraw/zinc/03/21/90/172032190.db2.gz	WGPOVXPMKNLEMZ-ZETCQYMHSA-N	-1	3	267.241	-1.159	10	0		CAAEHM
CC(=O)NCCNC(=O)CSC[C@H](N)C(=O)[O-]	ZINC000035185252	172038512	/nfs/dbraw/zinc/03/85/12/172038512.db2.gz	OPWHKEJGIWGVAN-ZETCQYMHSA-N	-1	3	263.319	-1.616	10	0		CAAEHM
NC(=O)CCS(=O)(=O)CCSC[C@@H](N)C(=O)[O-]	ZINC000035296312	172108741	/nfs/dbraw/zinc/10/87/41/172108741.db2.gz	GUEBWSMPNRNNRI-ZCFIWIBFSA-N	-1	3	284.359	-1.578	10	0		CAAEHM
NC(=O)[C@H]1CCCN(C(=O)CSC[C@@H](N)C(=O)[O-])C1	ZINC000035296441	172108876	/nfs/dbraw/zinc/10/88/76/172108876.db2.gz	JOFNTZLSBHEEHE-JGVFFNPUSA-N	-1	3	289.357	-1.145	10	0		CAAEHM
C[C@@]1(NC(=O)CNCCC(=O)[O-])CCS(=O)(=O)C1	ZINC000035385948	172168163	/nfs/dbraw/zinc/16/81/63/172168163.db2.gz	LYEPCBVZGIGVAH-SNVBAGLBSA-N	-1	3	278.330	-1.256	10	0		CAAEHM
O=c1[n-]c(=O)c(S(=O)(=O)N2CCC[C@H](O)C2)c[nH]1	ZINC000035623595	172304459	/nfs/dbraw/zinc/30/44/59/172304459.db2.gz	XFMGGIVXSVPKEJ-LURJTMIESA-N	-1	3	275.286	-1.791	10	0		CAAEHM
O=C([O-])CN1CCN(CCN2C(=O)CCC2=O)CC1	ZINC000035680553	172351643	/nfs/dbraw/zinc/35/16/43/172351643.db2.gz	USBCEBHMYYKKLX-UHFFFAOYSA-N	-1	3	269.301	-1.162	10	0		CAAEHM
CN(C)C(=O)C[N-]S(=O)(=O)c1cn(C)nc1N	ZINC000037558930	173269790	/nfs/dbraw/zinc/26/97/90/173269790.db2.gz	GXZGAJJPOZIWJC-UHFFFAOYSA-N	-1	3	261.307	-1.631	10	0		CAAEHM
CS(=O)(=O)NCC[N-]S(=O)(=O)c1c[nH]nc1N	ZINC000037559337	173269952	/nfs/dbraw/zinc/26/99/52/173269952.db2.gz	FHDVPAOCEBAWJE-UHFFFAOYSA-N	-1	3	283.335	-2.181	10	0		CAAEHM
C[C@@H]([N-]S(=O)(=O)c1cn(C)nc1N)C(=O)N(C)C	ZINC000037559632	173270424	/nfs/dbraw/zinc/27/04/24/173270424.db2.gz	LPKHBMHXUVZWSW-ZCFIWIBFSA-N	-1	3	275.334	-1.243	10	0		CAAEHM
Cn1cc(S(=O)(=O)[N-]CCS(C)(=O)=O)c(N)n1	ZINC000037750231	173672977	/nfs/dbraw/zinc/67/29/77/173672977.db2.gz	IWXINTNPDKKGBJ-UHFFFAOYSA-N	-1	3	282.347	-1.675	10	0		CAAEHM
Cn1cc(S(=O)(=O)[N-]C[C@@H]2COCCO2)c(N)n1	ZINC000038062541	174073877	/nfs/dbraw/zinc/07/38/77/174073877.db2.gz	XWDQFOMIFOPJHK-SSDOTTSWSA-N	-1	3	276.318	-1.304	10	0		CAAEHM
NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	ZINC000040439665	174262979	/nfs/dbraw/zinc/26/29/79/174262979.db2.gz	JZOYFBPIEHCDFV-YUMQZZPRSA-N	-1	3	283.288	-1.886	10	0	endogenous,in-man	CAAEHM
NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	ZINC000040439665	174262981	/nfs/dbraw/zinc/26/29/81/174262981.db2.gz	JZOYFBPIEHCDFV-YUMQZZPRSA-N	-1	3	283.288	-1.886	10	0	endogenous,in-man	CAAEHM
N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)[O-]	ZINC000050027871	175506610	/nfs/dbraw/zinc/50/66/10/175506610.db2.gz	ZSXJENBJGRHKIG-ZJUUUORDSA-N	-1	3	268.269	-1.176	10	0	endogenous,in-man	CAAEHM
CC(C)C[C@@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000077292896	279002225	/nfs/dbraw/zinc/00/22/25/279002225.db2.gz	ZVFBUGZJZNDPOS-APWOSFEXSA-N	-1	3	293.316	-2.123	10	0	in-vitro	CAAEHM
NC(=O)C[C@@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)[O-]	ZINC000077292893	303257013	/nfs/dbraw/zinc/25/70/13/303257013.db2.gz	AOBQWGHMIKNEHI-KUBFFGITSA-N	-1	3	294.260	-4.294	10	0	in-vitro	CAAEHM
N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000034267180	303376264	/nfs/dbraw/zinc/37/62/64/303376264.db2.gz	UGTZHPSKYRIGRJ-JGVFFNPUSA-N	-1	3	275.305	-1.123	10	0	endogenous,in-man	CAAEHM
C[C@@H](NC(=O)c1c[n-]nn1)C(=O)N1CCOCC1	ZINC000134440280	334090852	/nfs/dbraw/zinc/09/08/52/334090852.db2.gz	RIOUJFZYEIVUJZ-SSDOTTSWSA-N	-1	3	253.262	-1.218	10	0		CAAEHM
C[C@@H](NC(=O)c1cnn[n-]1)C(=O)N1CCOCC1	ZINC000134440280	334090853	/nfs/dbraw/zinc/09/08/53/334090853.db2.gz	RIOUJFZYEIVUJZ-SSDOTTSWSA-N	-1	3	253.262	-1.218	10	0		CAAEHM
C[C@@H](NC(=O)c1cn[n-]n1)C(=O)N1CCOCC1	ZINC000134440280	334090854	/nfs/dbraw/zinc/09/08/54/334090854.db2.gz	RIOUJFZYEIVUJZ-SSDOTTSWSA-N	-1	3	253.262	-1.218	10	0		CAAEHM
O=C(CN1CC(=O)[N-]C1=O)N[C@@H]1CCCC[C@@H]1O	ZINC000432529940	534516086	/nfs/dbraw/zinc/51/60/86/534516086.db2.gz	DXPTXEPNGXIOIA-SFYZADRCSA-N	-1	3	255.274	-1.042	10	0		CAAEHM
CCOC(=O)[C@@H](C)NC(=O)c1cc(=O)[n-]c(=O)[nH]1	ZINC000049497327	521019918	/nfs/dbraw/zinc/01/99/18/521019918.db2.gz	XEEPWSQKBDONOL-RXMQYKEDSA-N	-1	3	255.230	-1.255	10	0		CAAEHM
CCOC(=O)[C@H](C)NC(=O)c1c[nH]c(=O)[n-]c1=O	ZINC000049498427	521203575	/nfs/dbraw/zinc/20/35/75/521203575.db2.gz	VJERGICZAJOTSC-YFKPBYRVSA-N	-1	3	255.230	-1.255	10	0		CAAEHM
COCC[C@@H](NC(=O)CN1CCNCC1)C(=O)[O-]	ZINC000052786510	521836324	/nfs/dbraw/zinc/83/63/24/521836324.db2.gz	CHBVBGIBQQCHHV-SECBINFHSA-N	-1	3	259.306	-1.503	10	0		CAAEHM
COC(=O)[C@@H](C)[N-]S(=O)(=O)[C@@H]1CCS(=O)(=O)C1	ZINC000049498961	523549595	/nfs/dbraw/zinc/54/95/95/523549595.db2.gz	BPRPBOXSBSLLLU-RNFRBKRXSA-N	-1	3	285.343	-1.346	10	0		CAAEHM
COCCN(C)CCNC(=O)N[C@@H](CCO)C(=O)[O-]	ZINC000061400146	523594356	/nfs/dbraw/zinc/59/43/56/523594356.db2.gz	YHHLLXQSMDEWJK-VIFPVBQESA-N	-1	3	277.321	-1.301	10	0		CAAEHM
COCCN(C)CCNC(=O)N[C@H](CCO)C(=O)[O-]	ZINC000061400149	523598685	/nfs/dbraw/zinc/59/86/85/523598685.db2.gz	YHHLLXQSMDEWJK-SECBINFHSA-N	-1	3	277.321	-1.301	10	0		CAAEHM
COC(=O)[C@H](C)[N-]S(=O)(=O)[C@@H]1CCS(=O)(=O)C1	ZINC000049498958	523884466	/nfs/dbraw/zinc/88/44/66/523884466.db2.gz	BPRPBOXSBSLLLU-NKWVEPMBSA-N	-1	3	285.343	-1.346	10	0		CAAEHM
COC(=O)[C@H](C)[N-]S(=O)(=O)[C@H]1CCS(=O)(=O)C1	ZINC000049498964	523885933	/nfs/dbraw/zinc/88/59/33/523885933.db2.gz	BPRPBOXSBSLLLU-BQBZGAKWSA-N	-1	3	285.343	-1.346	10	0		CAAEHM
COC(=O)CS(=O)(=O)[N-]C[C@H](N)C(F)(F)F	ZINC000669380468	545546545	/nfs/dbraw/zinc/54/65/45/545546545.db2.gz	NXPHHCBRZRBXRL-BYPYZUCNSA-N	-1	3	264.225	-1.032	10	0		CAAEHM
N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)[O-])C[C@@H]1O	ZINC000004097157	560194373	/nfs/dbraw/zinc/19/43/73/560194373.db2.gz	CERZMXAJYMMUDR-LSRLBZCKSA-N	-1	3	267.234	-4.049	10	0	in-vitro	CAAEHM
C[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)NCC(=O)[O-]	ZINC000013543526	560219407	/nfs/dbraw/zinc/21/94/07/560219407.db2.gz	VWEWCZSUWOEEFM-WDSKDSINSA-N	-1	3	274.277	-2.845	10	0	in-vitro	CAAEHM
C[C@@H](O)[C@H]1O[C@H](Nc2ccnc(=O)[nH]2)[C@]([O-])(F)[C@@H]1O	ZINC000199120805	570379452	/nfs/dbraw/zinc/37/94/52/570379452.db2.gz	SAHIJEYUSDHHGL-PGUSLYSISA-N	-1	3	275.236	-1.694	10	0		CAAEHM
Nc1nc2c(c(=O)[n-]1)NC([C@@H](O)[C@@H](O)C=O)CN2	ZINC000003869858	571684305	/nfs/dbraw/zinc/68/43/05/571684305.db2.gz	YQIFAMYNGGOTFB-UJURSFKZSA-N	-1	3	255.234	-2.436	10	0	endogenous,in-man	CAAEHM
CSCC[C@@H](N)C(=O)N[C@H](CC(N)=O)C(=O)[O-]	ZINC000001576326	571680711	/nfs/dbraw/zinc/68/07/11/571680711.db2.gz	JMEWFDUAFKVAAT-PHDIDXHHSA-N	-1	3	263.319	-1.488	10	0	endogenous,in-man	CAAEHM
CSCC[C@@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)[O-]	ZINC000001576324	571680848	/nfs/dbraw/zinc/68/08/48/571680848.db2.gz	JMEWFDUAFKVAAT-RITPCOANSA-N	-1	3	263.319	-1.488	10	0	endogenous,in-man	CAAEHM
Nc1nc2c(c(=O)[n-]1)NC([C@H](O)[C@@H](O)C=O)CN2	ZINC000004096580	571685555	/nfs/dbraw/zinc/68/55/55/571685555.db2.gz	YQIFAMYNGGOTFB-NJGYIYPDSA-N	-1	3	255.234	-2.436	10	0	endogenous,in-man	CAAEHM
CSCC[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)[O-]	ZINC000040479108	571763258	/nfs/dbraw/zinc/76/32/58/571763258.db2.gz	MUMXFARPYQTTSL-NKWVEPMBSA-N	-1	3	277.346	-1.098	10	0	endogenous,in-man	CAAEHM
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-]	ZINC000050027244	571767027	/nfs/dbraw/zinc/76/70/27/571767027.db2.gz	PSZNHSNIGMJYOZ-RITPCOANSA-N	-1	3	289.292	-2.379	10	0	endogenous,in-man	CAAEHM
N[C@@H](CCC(=O)[O-])C(=O)NCCCC[C@H]([NH3+])C(=O)[O-]	ZINC000002555106	574411889	/nfs/dbraw/zinc/41/18/89/574411889.db2.gz	DRGKVKLJFBFMED-YUMQZZPRSA-N	-1	3	275.305	-1.123	10	0	endogenous,in-vitro	CAAEHM
NC(=[NH2+])NCCC[C@H](NC(=O)C[C@@H](N)C(=O)[O-])C(=O)[O-]	ZINC000050027247	574414969	/nfs/dbraw/zinc/41/49/69/574414969.db2.gz	QCGCETFHYOEVAI-RITPCOANSA-N	-1	3	289.292	-2.379	10	0	endogenous,in-vitro	CAAEHM