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0YS
0YS
表記:(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
組成式:C18 H21 Cl2 N3 O9
SMILES:O=C(O)C(N)C(O)C2(C(=O)O)NC(CC(NC(=O)c1cc(Cl)c(O)c(Cl)c1)C(=O)O)CC2
InChi:InChI=1S/C18H21Cl2N3O9/c19-8-3-6(4-9(20)12(8)24)14(26)22-10(15(27)28)5-7-1-2-18(23-7,17(31)32)13(25)11(21)16(29)30/h3-4,7,10-11,13,23-25H,1-2,5,21H2,(H,22,26)(H,27,28)(H,29,30)(H,31,32)/t7-,10+,11-,13+,18-/m1/s1
別名:(-)-kaitocephalin
定義日:2012-09-17
最終更新日:2021-03-01
公開日:2012-10-12
識別子(ID):(5R)-2-[(1S,2R)-2-amino-2-carboxy-1-hydroxyethyl]-5-{(2S)-2-carboxy-2-[(3,5-dichloro-4-hydroxybenzoyl)amino]ethyl}-L-proline
0Z0
0Z0
表記:N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
組成式:C21 H19 F6 N3 O3
SMILES:O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)Cc2ccccc2)C
InChi:InChI=1S/C21H19F6N3O3/c1-12(17(31)29-15-9-7-14(8-10-15)20(22,23)24)28-18(32)16(30-19(33)21(25,26)27)11-13-5-3-2-4-6-13/h2-10,12,16H,11H2,1H3,(H,28,32)(H,29,31)(H,30,33)/t12-,16-/m0/s1
別名:TFAP
定義日:2008-07-30
最終更新日:2021-03-01
識別子(ID):N-(trifluoroacetyl)-L-phenylalanyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
0Z2
0Z2
表記:N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
組成式:C18 H21 F6 N3 O3
SMILES:O=C(Nc1ccc(cc1)C(F)(F)F)C(NC(=O)C(NC(=O)C(F)(F)F)CC(C)C)C
InChi:InChI=1S/C18H21F6N3O3/c1-9(2)8-13(27-16(30)18(22,23)24)15(29)25-10(3)14(28)26-12-6-4-11(5-7-12)17(19,20)21/h4-7,9-10,13H,8H2,1-3H3,(H,25,29)(H,26,28)(H,27,30)/t10-,13-/m0/s1
別名:TFLA
定義日:2008-07-30
最終更新日:2021-03-01
識別子(ID):N-(trifluoroacetyl)-L-leucyl-N-[4-(trifluoromethyl)phenyl]-L-alaninamide
0ZI
0ZI
表記:amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium
組成式:C25 H39 N6 O3 S
SMILES:O=C(N1CCC(CC)CC1)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])N
InChi:InChI=1S/C25H38N6O3S/c1-4-18-13-16-31(17-14-18)24(32)21(10-7-15-28-25(26)27)29-35(33,34)23-12-6-8-19-20(23)9-5-11-22(19)30(2)3/h5-6,8-9,11-12,18,21,29H,4,7,10,13-17H2,1-3H3,(H4,26,27,28)/p+1/t21-/m0/s1
別名:DAPA
定義日:2008-08-05
最終更新日:2021-03-01
識別子(ID):amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium
MKS
MKS
表記:1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
組成式:C24 H26 O6
SMILES:CC(=C/Cc3c2C(c1c(c(CC=C(C)C)c(O)cc1Oc2cc(O)c3OC)O)=O)C
InChi:InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
別名:alpha-Mangostin
定義日:2015-02-26
最終更新日:2021-03-01
公開日:2015-09-09
識別子(ID):1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one
MKU
MKU
表記:5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one
組成式:C24 H26 O6
SMILES:CC(=C/Cc4c3C(c2c(c1CCC(C)(C)Oc1cc2Oc3cc(O)c4OC)O)=O)C
InChi:InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,10-11,25-26H,7-9H2,1-5H3
別名:3-isomangostin
定義日:2015-03-02
最終更新日:2021-03-01
公開日:2015-09-09
識別子(ID):5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H,6H-pyrano[3,2-b]xanthen-6-one
104
104
表記:N,N'-BIS(2-AMINOETHYL)-1,2-ETHANEDIAMINE
組成式:C6 H18 N4
SMILES:NCCNCCNCCN
InChi:InChI=1S/C6H18N4/c7-1-3-9-5-6-10-4-2-8/h9-10H,1-8H2
別名:TRIENTINE
定義日:1999-12-09
最終更新日:2021-03-01
識別子(ID):N,N'-bis(2-aminoethyl)ethane-1,2-diamine
ML4
ML4
表記:4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-phenylalanine
組成式:C27 H26 N4 O2
SMILES:O=C(O)C(N)Cc4ccc(c1ncc(nc1)NCc2ccccc2c3ccccc3C)cc4
InChi:InChI=1S/C27H26N4O2/c1-18-6-2-4-8-22(18)23-9-5-3-7-21(23)15-30-26-17-29-25(16-31-26)20-12-10-19(11-13-20)14-24(28)27(32)33/h2-13,16-17,24H,14-15,28H2,1H3,(H,30,31)(H,32,33)/t24-/m0/s1
別名:(S)-2-Amino-3-(4-{5-[(2'-methyl-biphenyl-2-ylmethyl)-amino]-pyrazin-2-yl}-phenyl)-propionic acid
定義日:2009-05-31
最終更新日:2021-03-01
識別子(ID):4-(5-{[(2'-methylbiphenyl-2-yl)methyl]amino}pyrazin-2-yl)-L-phenylalanine
10B
10B
表記:N-2-(biphenyl-4-ylsulfonyl)-N-2-(isopropyloxy)-acetohydroxamic acid
組成式:C17 H20 N2 O5 S
SMILES:O=S(=O)(N(OC(C)C)CC(=O)NO)c2ccc(c1ccccc1)cc2
InChi:InChI=1S/C17H20N2O5S/c1-13(2)24-19(12-17(20)18-21)25(22,23)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,13,21H,12H2,1-2H3,(H,18,20)
別名:N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide
定義日:2012-09-18
最終更新日:2021-03-01
公開日:2013-04-24
識別子(ID):N~2~-(biphenyl-4-ylsulfonyl)-N-hydroxy-N~2~-(propan-2-yloxy)glycinamide
MLO
MLO
表記:5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol
組成式:C18 H18 O2
SMILES:Oc2ccc(cc2c1c(O)ccc(c1)C/C=C)C/C=C
InChi:InChI=1S/C18H18O2/c1-3-5-13-7-9-17(19)15(11-13)16-12-14(6-4-2)8-10-18(16)20/h3-4,7-12,19-20H,1-2,5-6H2
別名:magnolol
定義日:2011-03-23
最終更新日:2021-03-01
識別子(ID):5,5'-di(prop-2-en-1-yl)biphenyl-2,2'-diol
10T
10T
表記:5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxic acid
組成式:C19 H24 N2 O2
SMILES:O=C(O)c1c(nc(c(c1c2ccc(cc2)C)CN)CC(C)C)C
InChi:InChI=1S/C19H24N2O2/c1-11(2)9-16-15(10-20)18(14-7-5-12(3)6-8-14)17(19(22)23)13(4)21-16/h5-8,11H,9-10,20H2,1-4H3,(H,22,23)
別名:TAK-986
定義日:2010-08-06
最終更新日:2021-03-01
識別子(ID):5-(aminomethyl)-2-methyl-4-(4-methylphenyl)-6-(2-methylpropyl)pyridine-3-carboxylic acid
10U
10U
表記:(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide
組成式:C20 H29 N5 O2
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCC2)CCC3
InChi:InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1
別名:(2S)-1-[cyclopentylamino)acetyl-N-{4-[amino(imino)methyl]benzyl}pyrrolidine-2-carboxamide
定義日:2007-12-04
最終更新日:2021-03-01
識別子(ID):N-cyclopentylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
MM6
MM6
表記:NICKEL(II)(1,4,8,11-TETRAAZACYCLOTETRADECANE)
組成式:C10 H20 N4 Ni
SMILES:N12CCCN3CCN4CCCN(CC1)[Ni]234
InChi:InChI=1S/C10H20N4.Ni/c1-3-11-7-9-13-5-2-6-14-10-8-12-4-1
別名:NICKEL(II)(CYCLAM)
定義日:2006-06-19
最終更新日:2021-03-01
識別子(ID):[1,4,8,11-tetraazacyclotetradecanato(4-)-kappa~4~N~1~,N~4~,N~8~,N~11~]nickel
11C
11C
表記:(2R)-2-aminohexanedioic acid
組成式:C6 H11 N O4
SMILES:O=C(O)C(N)CCCC(=O)O
InChi:InChI=1S/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1
別名:D-2-aminoadipate
定義日:2010-12-09
最終更新日:2021-03-01
識別子(ID):(2R)-2-aminohexanedioic acid
MMH
MMH
表記:N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide
組成式:C21 H22 N6 O3
SMILES:O=C(Nc1cccc(c1)NC(=O)c3c(nnc3N/N=C/c2ccc(OC)cc2)C)C
InChi:InChI=1S/C21H22N6O3/c1-13-19(21(29)24-17-6-4-5-16(11-17)23-14(2)28)20(27-25-13)26-22-12-15-7-9-18(30-3)10-8-15/h4-12H,1-3H3,(H,23,28)(H,24,29)(H2,25,26,27)/b22-12+
別名:(E)-N-(3-Acetamidophenyl)-5-(2-(4-methoxybenzylidene)hydrazinyl)-3-methyl-1H-pyrazole-4-carboxamide
定義日:2008-12-02
最終更新日:2021-03-01
識別子(ID):N-[3-(acetylamino)phenyl]-5-{(2E)-2-[(4-methoxyphenyl)methylidene]hydrazino}-3-methyl-1H-pyrazole-4-carboxamide
MML
MML
表記:1-methyl-4-(1-methylethyl)benzene
組成式:C10 H14
SMILES:c1cc(ccc1C(C)C)C
InChi:InChI=1S/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3
別名:p-cymene
定義日:2010-05-06
最終更新日:2021-03-01
識別子(ID):1-methyl-4-(propan-2-yl)benzene
MMN
MMN
表記:5-DEOXY-5-{[(1S)-1-HYDROXYETHYL]AMINO}-D-GLUCITOL
組成式:C8 H19 N O6
SMILES:OC(C(NC(O)C)CO)C(O)C(O)CO
InChi:InChI=1S/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/t4-,5+,6+,7+,8+/m0/s1
別名:N-ACETYLMANNOSAMINITOL
定義日:2004-10-27
最終更新日:2021-03-01
識別子(ID):2-deoxy-2-{[(1S)-1-hydroxyethyl]amino}-D-mannitol
11X
11X
表記:N-(pyridin-3-ylmethyl)aniline
組成式:C12 H12 N2
SMILES:n1cccc(c1)CNc2ccccc2
InChi:InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2
別名:PHENYL-PYRIDIN-3-YLMETHYL-AMINE
定義日:2008-09-18
最終更新日:2021-03-01
識別子(ID):N-(pyridin-3-ylmethyl)aniline
MMZ
MMZ
表記:1-METHYL-1,3-DIHYDRO-2H-IMIDAZOLE-2-THIONE
組成式:C4 H6 N2 S
SMILES:S=C1N(C=CN1)C
InChi:InChI=1S/C4H6N2S/c1-6-3-2-5-4(6)7/h2-3H,1H3,(H,5,7)
別名:METHIMAZOLE
定義日:2006-05-04
最終更新日:2021-03-01
識別子(ID):1-methyl-1,3-dihydro-2H-imidazole-2-thione
12P
12P
表記:DODECAETHYLENE GLYCOL
組成式:C24 H50 O13
SMILES:O(CCOCCOCCOCCOCCO)CCOCCOCCOCCOCCOCCOCCO
InChi:InChI=1S/C24H50O13/c25-1-3-27-5-7-29-9-11-31-13-15-33-17-19-35-21-23-37-24-22-36-20-18-34-16-14-32-12-10-30-8-6-28-4-2-26/h25-26H,1-24H2
別名:POLYETHYLENE GLYCOL PEG400
定義日:2004-06-15
最終更新日:2021-03-01
識別子(ID):3,6,9,12,15,18,21,24,27,30,33-undecaoxapentatriacontane-1,35-diol
MNN
MNN
表記:(S)-MANDELIC ACID NITRILE
組成式:C8 H7 N O
SMILES:N#CC(O)c1ccccc1
InChi:InChI=1S/C8H7NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H/t8-/m1/s1
別名:(S)-HYDROXY(PHENYL)ACETONITRILE
定義日:2005-01-19
最終更新日:2021-03-01
識別子(ID):(2S)-hydroxy(phenyl)ethanenitrile
12U
12U
表記:N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
組成式:C22 H33 N5 O2
SMILES:O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCCC2)CCC3
InChi:InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1
別名:(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)ethanoyl]pyrrolidine-2-carboxamide
定義日:2008-01-15
最終更新日:2021-03-01
識別子(ID):N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide
12V
12V
表記:(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate
組成式:C17 H27 N3 O16 P2 S
SMILES:O=P(OC1SC(C(O)C(O)C1NC(=O)C)CO)(O)OP(=O)(O)OCC3OC(N2C=CC(=O)NC2=O)C(O)C3O
InChi:InChI=1S/C17H27N3O16P2S/c1-6(22)18-10-13(26)12(25)8(4-21)39-16(10)35-38(31,32)36-37(29,30)33-5-7-11(24)14(27)15(34-7)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16+/m1/s1
別名:URIDINE DIPHOSPHO-5-THIO-N-ACETYLGLUCOSAMINE
定義日:2012-06-19
最終更新日:2021-03-01
公開日:2012-10-19
識別子(ID):(2S,3R,4R,5S,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-thiopyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)
MNS
MNS
表記:5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONAMIDE
組成式:C12 H14 N2 O2 S
SMILES:O=S(=O)(c1cccc2c1cccc2N(C)C)N
InChi:InChI=1S/C12H14N2O2S/c1-14(2)11-7-3-6-10-9(11)5-4-8-12(10)17(13,15)16/h3-8H,1-2H3,(H2,13,15,16)
別名:DANSYLAMIDE
定義日:1999-07-08
最終更新日:2021-03-01
識別子(ID):5-(dimethylamino)naphthalene-1-sulfonamide
MNT
MNT
表記:2'(3')-O-N-METHYLANTHRANILOYL-ADENOSINE-5'-DIPHOSPHATE
組成式:C18 H22 N6 O10 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c(ncnc12)N)CC4OC(=O)c3ccccc3NC
InChi:InChI=1S/C18H22N6O10P2/c1-20-11-5-3-2-4-10(11)18(25)33-12-6-14(24-9-23-15-16(19)21-8-22-17(15)24)32-13(12)7-31-36(29,30)34-35(26,27)28/h2-5,8-9,12-14,20H,6-7H2,1H3,(H,29,30)(H2,19,21,22)(H2,26,27,28)/t12-,13+,14+/m0/s1
別名:MANT-ADP
定義日:1999-07-08
最終更新日:2021-03-01
識別子(ID):2'-deoxy-3'-O-{[2-(methylamino)phenyl]carbonyl}adenosine 5'-(trihydrogen diphosphate)

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