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表記:(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
組成式:C18 H20 F N3 O4
SMILES:O=C(O)C=1C(=O)c4c2N(C=1)C(COc2c(N3CCN(C)CC3)c(F)c4)C
InChi:InChI=1S/C18H20FN3O4/c1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t10-/m0/s1
別名:Levofloxacin
定義日:2009-10-20
最終更新日:2021-03-01
識別子(ID):(3S)-9-fluoro-3-methyl-10-(4-methylpiperazin-1-yl)-7-oxo-2,3-dihydro-7H-[1,4]oxazino[2,3,4-ij]quinoline-6-carboxylic acid
LG9
LG9
表記:(1R,2R,3R,6R,7R,7AR)-3,7-BIS(HYDROXYMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,6-TRIOL
組成式:C9 H17 N O5
SMILES:OC2C(C1N(C(C(O)C1O)CO)C2)CO
InChi:InChI=1S/C9H17NO5/c11-2-4-6(13)1-10-5(3-12)8(14)9(15)7(4)10/h4-9,11-15H,1-3H2/t4-,5-,6+,7-,8-,9-/m1/s1
別名:CASUARINE ANALOGUE
定義日:2009-11-17
最終更新日:2021-03-01
識別子(ID):(1R,2R,3R,6R,7R,7aR)-3,7-bis(hydroxymethyl)hexahydro-1H-pyrrolizine-1,2,6-triol
LGN
LGN
表記:N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
組成式:C62 H117 N O18
SMILES:O=C(NC(COC3OC(C(OC2OC(CO)C(O)C(OC1OC(CO)C(O)C(O)C1O)C2O)C(O)C3O)CO)C(O)/C=C/CCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C62H117NO18/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-50(68)63-45(46(67)39-37-35-33-31-29-27-16-14-12-10-8-6-4-2)44-76-60-56(74)54(72)58(49(43-66)79-60)80-62-57(75)59(52(70)48(42-65)78-62)81-61-55(73)53(71)51(69)47(41-64)77-61/h37,39,45-49,51-62,64-67,69-75H,3-36,38,40-44H2,1-2H3,(H,63,68)/b39-37+/t45-,46+,47+,48+,49+,51-,52-,53-,54+,55+,56+,57+,58+,59-,60+,61+,62-/m0/s1
別名:Isoglobotrihexosylceramide
定義日:2011-05-13
最終更新日:2021-03-01
識別子(ID):N-[(2S,3R,4E)-1-{[alpha-D-galactopyranosyl-(1->3)-beta-D-galactopyranosyl-(1->4)-beta-D-glucopyranosyl]oxy}-3-hydroxyoctadec-4-en-2-yl]hexacosanamide
7AN
7AN
表記:~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide
組成式:C12 H14 N2 O
SMILES:CC(=O)NCCc1c[nH]c2ccccc12
InChi:InChI=1S/C12H14N2O/c1-9(15)13-7-6-10-8-14-12-5-3-2-4-11(10)12/h2-5,8,14H,6-7H2,1H3,(H,13,15)
別名:N-acetyltryptamine
定義日:2016-06-24
最終更新日:2021-03-01
公開日:2017-07-05
識別子(ID):~{N}-[2-(1~{H}-indol-3-yl)ethyl]ethanamide
7AP
7AP
表記:(1S,2S)-1-(2,4-DIAMINOPTERIDIN-6-YL)PROPANE-1,2-DIOL
組成式:C9 H12 N6 O2
SMILES:n1c2c(ncc1C(O)C(O)C)nc(nc2N)N
InChi:InChI=1S/C9H12N6O2/c1-3(16)6(17)4-2-12-8-5(13-4)7(10)14-9(11)15-8/h2-3,6,16-17H,1H3,(H4,10,11,12,14,15)/t3-,6+/m0/s1
別名:4-AMINOBIOPTERIN
定義日:2006-03-07
最終更新日:2021-03-01
識別子(ID):(1S,2S)-1-(2,4-diaminopteridin-6-yl)propane-1,2-diol
7AX
7AX
表記:7-(2-(2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy)phenoxy)-2-naphthonitrile
組成式:C23 H17 N3 O4
SMILES:c2c1ccc(cc1cc(c2)Oc4ccccc4OCCN3C=CC(=O)NC3=O)C#N
InChi:InChI=1S/C23H17N3O4/c24-15-16-5-6-17-7-8-19(14-18(17)13-16)30-21-4-2-1-3-20(21)29-12-11-26-10-9-22(27)25-23(26)28/h1-10,13-14H,11-12H2,(H,25,27,28)
別名:JLJ649
定義日:2016-09-26
最終更新日:2021-03-01
公開日:2017-01-11
識別子(ID):7-{2-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenoxy}naphthalene-2-carbonitrile
LHP
LHP
表記:(3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid
組成式:C27 H44 O4
SMILES:O=C(O)CCC(C4C3(C(C2C(C1(CCC(OC(=O)CC)CC1CC2)C)CC3)CC4)C)C
InChi:InChI=1S/C27H44O4/c1-5-25(30)31-19-12-14-26(3)18(16-19)7-8-20-22-10-9-21(17(2)6-11-24(28)29)27(22,4)15-13-23(20)26/h17-23H,5-16H2,1-4H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,26+,27-/m1/s1
別名:Lithocholic acid propionate
定義日:2013-02-08
最終更新日:2021-03-01
公開日:2013-06-26
識別子(ID):(3beta,5beta,9beta)-3-(propanoyloxy)cholan-24-oic acid
LHZ
LHZ
表記:(6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
組成式:C24 H24 F2 N8 O2
SMILES:COC[CH]1Cn2cc(nc2C(=O)N1Cc3ccc(F)c(F)c3)c4nc(Nc5ccnn5C)ncc4C
InChi:InChI=1S/C24H24F2N8O2/c1-14-9-27-24(30-20-6-7-28-32(20)2)31-21(14)19-12-33-11-16(13-36-3)34(23(35)22(33)29-19)10-15-4-5-17(25)18(26)8-15/h4-9,12,16H,10-11,13H2,1-3H3,(H,27,30,31)/t16-/m1/s1
別名:AZD0364
定義日:2019-08-19
最終更新日:2021-03-01
公開日:2019-11-20
識別子(ID):(6~{R})-7-[[3,4-bis(fluoranyl)phenyl]methyl]-6-(methoxymethyl)-2-[5-methyl-2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-5,6-dihydroimidazo[1,2-a]pyrazin-8-one
LI1
LI1
表記:1-[2,6,10.14-TETRAMETHYL-HEXADECAN-16-YL]-2-[2,10,14-TRIMETHYLHEXADECAN-16-YL]GLYCEROL
組成式:C42 H86 O3
SMILES:OCC(OCCC(CCCC(CCCCCCCC(C)C)C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChi:InChI=1S/C42H86O3/c1-35(2)19-13-11-10-12-14-21-37(5)23-17-28-41(9)30-32-45-42(33-43)34-44-31-29-40(8)27-18-26-39(7)25-16-24-38(6)22-15-20-36(3)4/h35-43H,10-34H2,1-9H3/t37-,38+,39?,40+,41-,42-/m1/s1
別名:LIPID FRAGMENT
定義日:1999-09-16
最終更新日:2021-03-01
識別子(ID):(2R)-3-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-2-{[(3R,7R)-3,7,15-trimethylhexadecyl]oxy}propan-1-ol
7BD
7BD
表記:3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid
組成式:C16 H13 N O3
SMILES:O=C(O)CCON=C3c1ccccc1c2c3cccc2
InChi:InChI=1S/C16H13NO3/c18-15(19)9-10-20-17-16-13-7-3-1-5-11(13)12-6-2-4-8-14(12)16/h1-8H,9-10H2,(H,18,19)
別名:3-(9H-fluoren-9-ylideneaminooxy)propanoic acid
定義日:2009-04-06
最終更新日:2021-03-01
識別子(ID):3-[(9H-fluoren-9-ylideneamino)oxy]propanoic acid
7BL
7BL
表記:(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one
組成式:C27 H40 O4
SMILES:CC=[C@H]CC(=C/C1CC=CC=CCC(C=C(C(OC)CC=CC(CC(O1)=O)O)C)C)C
InChi:InChI=1S/C27H40O4/c1-6-7-13-22(3)19-25-16-11-9-8-10-14-21(2)18-23(4)26(30-5)17-12-15-24(28)20-27(29)31-25/h6-12,15,18-19,21,24-26,28H,13-14,16-17,20H2,1-5H3/b7-6+,10-8+,11-9+,15-12+,22-19-,23-18+/t21-,24+,25+,26-/m0/s1
別名:biselyngbyolide B
定義日:2015-03-16
最終更新日:2021-03-01
公開日:2016-01-13
識別子(ID):(4S,5E,8S,9E,11S,13E,15E,18R)-4-hydroxy-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]oxacyclooctadeca-5,9,13,15-tetraen-2-one
7BS
7BS
表記:(4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]-2-oxooxacyclooctadeca-5,9,13,15-tetraen-4-yl 3-O-methyl-beta-D-glucopyranoside
組成式:C34 H52 O9
SMILES:COC2CC=CC(OC1OC(C(C(C1O)OC)O)CO)CC(OC(CC=CC=CCC(C=C2C)C)[C@H]=C(C)C[C@H]=CC)=O
InChi:InChI=1S/C34H52O9/c1-7-8-14-24(3)20-26-16-12-10-9-11-15-23(2)19-25(4)28(39-5)18-13-17-27(21-30(36)41-26)42-34-32(38)33(40-6)31(37)29(22-35)43-34/h7-13,17,19-20,23,26-29,31-35,37-38H,14-16,18,21-22H2,1-6H3/b8-7+,11-9+,12-10+,17-13+,24-20-,25-19+/t23-,26+,27+,28-,29+,31+,32+,33-,34+/m0/s1
別名:Biselyngbyaside
定義日:2015-02-27
最終更新日:2021-03-01
公開日:2016-01-13
識別子(ID):(4S,5E,8S,9E,11S,13E,15E,18R)-8-methoxy-9,11-dimethyl-18-[(1Z,4E)-2-methylhexa-1,4-dien-1-yl]-2-oxooxacyclooctadeca-5,9,13,15-tetraen-4-yl 3-O-methyl-beta-D-glucopyranoside
LIH
LIH
表記:6-([5-QUINOLYLAMINO]METHYL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE
組成式:C18 H17 N7
SMILES:n1cc(c(c2c1nc(nc2N)N)C)CNc4c3cccnc3ccc4
InChi:InChI=1S/C18H17N7/c1-10-11(9-23-17-15(10)16(19)24-18(20)25-17)8-22-14-6-2-5-13-12(14)4-3-7-21-13/h2-7,9,22H,8H2,1H3,(H4,19,20,23,24,25)
別名:SRI-9439
定義日:2002-01-07
最終更新日:2021-03-01
識別子(ID):5-methyl-6-[(quinolin-5-ylamino)methyl]pyrido[2,3-d]pyrimidine-2,4-diamine
7BT
7BT
表記:(~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
組成式:C20 H29 N O9
SMILES:COc1cc(C=CC(=O)NCC[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc(OC)c1OC
InChi:InChI=1S/C20H29NO9/c1-27-13-8-11(9-14(28-2)20(13)29-3)4-5-16(23)21-7-6-12-17(24)19(26)18(25)15(10-22)30-12/h4-5,8-9,12,15,17-19,22,24-26H,6-7,10H2,1-3H3,(H,21,23)/b5-4-/t12-,15-,17+,18+,19-/m1/s1
別名:Laura237
定義日:2016-09-29
最終更新日:2021-03-01
公開日:2017-05-31
識別子(ID):(~{Z})-~{N}-[2-[(2~{R},3~{R},4~{R},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
LII
LII
表記:(Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE
組成式:C18 H19 N5 O2
SMILES:n1cc(c(c2c1nc(nc2N)N)C)/C=Cc3cc(OC)ccc3OC
InChi:InChI=1S/C18H19N5O2/c1-10-12(9-21-17-15(10)16(19)22-18(20)23-17)5-4-11-8-13(24-2)6-7-14(11)25-3/h4-9H,1-3H3,(H4,19,20,21,22,23)/b5-4-
別名:SRI-9662
定義日:2002-01-07
最終更新日:2021-03-01
識別子(ID):6-[(Z)-2-(2,5-dimethoxyphenyl)ethenyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
7CA
7CA
表記:5,7-DIHYDROXY-2-(4-METHOXYPHENYL)-8-(3-METHYLBUTYL)-4-OXO-4H-CHROMEN-3-YL 6-DEOXY-ALPHA-L-MANNOPYRANOSIDE
組成式:C27 H32 O10
SMILES:O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3c(c(O)cc(O)c23)CCC(C)C)c4ccc(OC)cc4
InChi:InChI=1S/C27H32O10/c1-12(2)5-10-16-17(28)11-18(29)19-21(31)26(37-27-23(33)22(32)20(30)13(3)35-27)24(36-25(16)19)14-6-8-15(34-4)9-7-14/h6-9,11-13,20,22-23,27-30,32-33H,5,10H2,1-4H3/t13-,20-,22+,23+,27-/m0/s1
別名:ICARISID II
定義日:2006-05-26
最終更新日:2021-03-01
識別子(ID):5,7-dihydroxy-2-(4-methoxyphenyl)-8-(3-methylbutyl)-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
7CH
7CH
表記:(2S,4aR,6R,7R,7aS)-6-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
組成式:C11 H13 N4 O6 P
SMILES:O=P3(OCC4OC(n2c1ncnc(N)c1cc2)C(O)C4O3)O
InChi:InChI=1S/C11H13N4O6P/c12-9-5-1-2-15(10(5)14-4-13-9)11-7(16)8-6(20-11)3-19-22(17,18)21-8/h1-2,4,6-8,11,16H,3H2,(H,17,18)(H2,12,13,14)/t6-,7-,8-,11-/m1/s1
別名:7-CH-cAMP
定義日:2013-12-16
最終更新日:2021-03-01
公開日:2014-03-19
識別子(ID):(2S,4aR,6R,7R,7aS)-6-(4-amino-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinine-2,7-diol 2-oxide
7CY
7CY
表記:(1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
組成式:C11 H15 N5 O3
SMILES:n1cnc2c(c1N)ncn2C3C(O)C(C(C3)CO)O
InChi:InChI=1S/C11H15N5O3/c12-10-7-11(14-3-13-10)16(4-15-7)6-1-5(2-17)8(18)9(6)19/h3-6,8-9,17-19H,1-2H2,(H2,12,13,14)/t5-,6-,8-,9+/m1/s1
別名:Aristeromycin
定義日:2016-10-05
最終更新日:2021-03-01
公開日:2016-10-19
識別子(ID):(1R,2S,3R,5R)-3-(6-amino-9H-purin-9-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
7D4
7D4
表記:[[(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C10 H16 N5 O12 P3
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH]3CO
InChi:InChI=1S/C10H16N5O12P3/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(25-10)2-24-29(20,21)27-30(22,23)26-28(17,18)19/h3-6,10,16H,1-2H2,(H,20,21)(H,22,23)(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1
別名:oxetanocin A triphosphate
定義日:2016-10-07
最終更新日:2021-03-01
公開日:2016-11-16
識別子(ID):[[(2~{S},3~{R},4~{R})-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
7D5
7D5
表記:[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate
組成式:C10 H14 N5 O6 P
SMILES:c1nc(c2c(n1)n(cn2)C3C(C(COP(O)(=O)O)O3)CO)N
InChi:InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1
別名:oxetanocin A monophosphate
定義日:2016-10-07
最終更新日:2021-03-01
公開日:2016-11-16
識別子(ID):[(2S,3R,4R)-4-(6-amino-9H-purin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate
7DP
7DP
表記:~{N}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]ethanamide
組成式:C10 H13 N O3
SMILES:CC(=O)NCCc1ccc(O)c(O)c1
InChi:InChI=1S/C10H13NO3/c1-7(12)11-5-4-8-2-3-9(13)10(14)6-8/h2-3,6,13-14H,4-5H2,1H3,(H,11,12)
別名:N-acetyldopamine
定義日:2016-06-24
最終更新日:2021-03-01
公開日:2017-07-05
識別子(ID):~{N}-[2-[3,4-bis(oxidanyl)phenyl]ethyl]ethanamide
LKP
LKP
表記:trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol
組成式:C18 H21 F N2 O2
SMILES:c23C(CC(O)C1CCC(CC1)O)n4c(c2cccc3F)cnc4
InChi:InChI=1S/C18H21FN2O2/c19-14-3-1-2-13-16-9-20-10-21(16)15(18(13)14)8-17(23)11-4-6-12(22)7-5-11/h1-3,9-12,15,17,22-23H,4-8H2/t11-,12-,15-,17+/m0/s1
別名:Navoximod
定義日:2019-02-27
最終更新日:2021-03-01
公開日:2019-07-17
識別子(ID):trans-4-{(1R)-2-[(5S)-6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl]-1-hydroxyethyl}cyclohexan-1-ol
LLO
LLO
表記:N~6~-[(1S)-3-hydroxy-1,3-dimethylbutyl]-L-lysine
組成式:C12 H26 N2 O3
SMILES:O=C(O)C(N)CCCCNC(CC(O)(C)C)C
InChi:InChI=1S/C12H26N2O3/c1-9(8-12(2,3)17)14-7-5-4-6-10(13)11(15)16/h9-10,14,17H,4-8,13H2,1-3H3,(H,15,16)/t9-,10-/m0/s1
別名:4-Hydroxy-4-Methyl-2-Pentanone
定義日:2010-07-20
最終更新日:2021-03-01
識別子(ID):N~6~-[(2S)-4-hydroxy-4-methylpentan-2-yl]-L-lysine
LMD
LMD
表記:tetradecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
組成式:C26 H50 O11
SMILES:O(CCCCCCCCCCCCCC)C2OC(C(OC1OC(CO)C(O)C(O)C1O)C(O)C2O)CO
InChi:InChI=1S/C26H50O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-34-25-23(33)21(31)24(18(16-28)36-25)37-26-22(32)20(30)19(29)17(15-27)35-26/h17-33H,2-16H2,1H3/t17-,18-,19-,20+,21-,22-,23-,24-,25-,26-/m1/s1
別名:n-Tetradecyl-b-D-maltopyranosid
定義日:2012-06-06
最終更新日:2021-03-01
公開日:2012-08-24
識別子(ID):tetradecyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
LN6
LN6
表記:N~5~-[(1E)-pentanimidoyl]-L-ornithine
組成式:C10 H21 N3 O2
SMILES:O=C(O)C(N)CCCNC(=[N@H])CCCC
InChi:InChI=1S/C10H21N3O2/c1-2-3-6-9(12)13-7-4-5-8(11)10(14)15/h8H,2-7,11H2,1H3,(H2,12,13)(H,14,15)/t8-/m0/s1
別名:N5-(1-iminopentyl)-L-ornithine
定義日:2010-10-20
最終更新日:2021-03-01
識別子(ID):N~5~-[(1E)-pentanimidoyl]-L-ornithine

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