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4U7
4U7
表記:[(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)
組成式:C7 H15 B F2 N O5
SMILES:FC(F)C(N)(C(=O)O)CCCC[B-](O)(O)O
InChi:InChI=1S/C7H15BF2NO5/c9-5(10)7(11,6(12)13)3-1-2-4-8(14,15)16/h5,14-16H,1-4,11H2,(H,12,13)/q-1/t7-/m1/s1
定義日:2011-06-28
最終更新日:2011-07-15
識別子（ID）:[(5S)-5-amino-5-carboxy-6,6-difluorohexyl](trihydroxy)borate(1-)
FB5
FB5
表記:2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine
組成式:C7 H14 B F2 N O4
SMILES:FC(F)C(N)(C(=O)O)CCCCB(O)O
InChi:InChI=1S/C7H14BF2NO4/c9-5(10)7(11,6(12)13)3-1-2-4-8(14)15/h5,14-15H,1-4,11H2,(H,12,13)/t7-/m1/s1
定義日:2011-06-27
最終更新日:2011-07-15
識別子（ID）:2-(difluoromethyl)-6-(dihydroxyboranyl)-L-norleucine
FB6
FB6
表記:6-(dihydroxyboranyl)-2-methyl-L-norleucine
組成式:C7 H16 B N O4
SMILES:O=C(O)C(N)(CCCCB(O)O)C
InChi:InChI=1S/C7H16BNO4/c1-7(9,6(10)11)4-2-3-5-8(12)13/h12-13H,2-5,9H2,1H3,(H,10,11)/t7-/m0/s1
定義日:2011-06-27
最終更新日:2011-07-15
識別子（ID）:6-(dihydroxyboranyl)-2-methyl-L-norleucine
0ZW
0ZW
表記:N-(tert-butoxycarbonyl)-L-alanyl-N-{(1S)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
組成式:C21 H44 B N4 O7
SMILES:O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(O)OCCCO)CCCC[NH3+])C(C)C)C
InChi:InChI=1S/C21H43BN4O7/c1-14(2)17(26-18(28)15(3)24-20(30)33-21(4,5)6)19(29)25-16(10-7-8-11-23)22(31)32-13-9-12-27/h14-17,27,31H,7-13,23H2,1-6H3,(H,24,30)(H,25,29)(H,26,28)/p+1/t15-,16-,17-/m0/s1
定義日:2008-08-18
最終更新日:2011-07-13
識別子（ID）:N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(3-hydroxypropoxy)boranyl]pentyl}-L-valinamide
0ZX
0ZX
表記:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide
組成式:C22 H45 B N4 O6
SMILES:O=C(OC(C)(C)C)NC(C(=O)NC(C(=O)NC(B(OCC)OCC)CCCCN)C(C)C)C
InChi:InChI=1S/C22H45BN4O6/c1-9-31-23(32-10-2)17(13-11-12-14-24)26-20(29)18(15(3)4)27-19(28)16(5)25-21(30)33-22(6,7)8/h15-18H,9-14,24H2,1-8H3,(H,25,30)(H,26,29)(H,27,28)/t16-,17-,18-/m0/s1
定義日:2009-02-04
最終更新日:2011-07-13
識別子（ID）:N-(tert-butoxycarbonyl)-L-alanyl-N-[(1S)-5-amino-1-(diethoxyboranyl)pentyl]-L-valinamide
0ZY
0ZY
表記:N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide
組成式:C19 H40 B N4 O6
SMILES:O=C(NC(B(O)OC)CCCC[NH3+])C(NC(=O)C(NC(=O)OC(C)(C)C)C)C(C)C
InChi:InChI=1S/C19H39BN4O6/c1-12(2)15(17(26)23-14(20(28)29-7)10-8-9-11-21)24-16(25)13(3)22-18(27)30-19(4,5)6/h12-15,28H,8-11,21H2,1-7H3,(H,22,27)(H,23,26)(H,24,25)/p+1/t13-,14-,15-/m0/s1
定義日:2008-08-19
最終更新日:2011-07-13
識別子（ID）:N-(tert-butoxycarbonyl)-L-alanyl-N-{(1R)-5-ammonio-1-[hydroxy(methoxy)boranyl]pentyl}-L-valinamide
3QT
3QT
表記:6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline
組成式:C20 H16 N6
SMILES:n1cc(n2nc(ccc12)c3cn(nc3)C)Cc5cc4cccnc4cc5
InChi:InChI=1S/C20H16N6/c1-25-13-16(11-23-25)19-6-7-20-22-12-17(26(20)24-19)10-14-4-5-18-15(9-14)3-2-8-21-18/h2-9,11-13H,10H2,1H3
定義日:2011-02-24
最終更新日:2011-07-01
識別子（ID）:6-{[6-(1-methyl-1H-pyrazol-4-yl)imidazo[1,2-b]pyridazin-3-yl]methyl}quinoline
UNV
UNV
表記:6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)
組成式:C8 H11 N O6 P2
SMILES:O=P(O)(O)C2(Cc1cccnc1C2)P(=O)(O)O
InChi:InChI=1S/C8H11NO6P2/c10-16(11,12)8(17(13,14)15)4-6-2-1-3-9-7(6)5-8/h1-3H,4-5H2,(H2,10,11,12)(H2,13,14,15)
定義日:2011-05-20
最終更新日:2011-06-24
識別子（ID）:6,7-dihydro-5H-cyclopenta[b]pyridine-6,6-diylbis(phosphonic acid)
BGR
BGR
表記:[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide
組成式:C10 H16 B N5 O6 P
SMILES:[BH3-][P](O)(=O)OC[CH]1O[CH](C[CH]1O)n2cnc3C(=O)NC(=Nc23)N
InChi:InChI=1S/C10H16BN5O6P/c11-23(19,20)21-2-5-4(17)1-6(22-5)16-3-13-7-8(16)14-10(12)15-9(7)18/h3-6,17H,1-2H2,11H3,(H,19,20)(H3,12,14,15,18)/q-1/t4-,5+,6+/m0/s1
定義日:2011-04-13
最終更新日:2011-06-24
識別子（ID）:[[(2R,3S,5R)-5-(2-azanyl-6-oxo-1H-purin-9-yl)-3-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]boranuide
MPW
MPW
表記:2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine
組成式:C14 H14 N4 O
SMILES:n1cccc2nc(nc12)CCc3nccc(OC)c3
InChi:InChI=1S/C14H14N4O/c1-19-11-6-8-15-10(9-11)4-5-13-17-12-3-2-7-16-14(12)18-13/h2-3,6-9H,4-5H2,1H3,(H,16,17,18)
定義日:2010-07-12
最終更新日:2011-06-17
識別子（ID）:2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine
5EH
5EH
表記:(3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
組成式:C19 H21 N O
SMILES:O3c1ccccc1/C(c2c(cccc2)C3)=C/CCN(C)C
InChi:InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+
定義日:2011-05-25
最終更新日:2011-06-10
識別子（ID）:(3E)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
D7V
D7V
表記:(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
組成式:C19 H21 N O
SMILES:O3c1ccccc1/C(c2c(cccc2)C3)=CCCN(C)C
InChi:InChI=1S/C19H21NO/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
定義日:2011-05-25
最終更新日:2011-06-10
識別子（ID）:(3Z)-3-(dibenzo[b,e]oxepin-11(6H)-ylidene)-N,N-dimethylpropan-1-amine
MNH
MNH
表記:MANGANESE PROTOPORPHYRIN IX
組成式:C34 H32 Mn N4 O4
SMILES:O=C(O)CCC=1c4[n+]3C(C=1C)=Cc8c(c(c7cc2C(=C(C6=[n+]2[Mn+2]3(n5c(c4)C(=C(C5=C6)C)CCC(=O)O)n78)C)/C=C)C)/C=C
InChi:InChI=1S/C34H34N4O4.Mn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
定義日:2005-09-27
最終更新日:2011-06-07
識別子（ID）:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]manganese(4+)
MNR
MNR
表記:PROTOPORPHYRIN IX CONTAINING MN
組成式:C34 H32 Mn N4 O4
SMILES:O=C(O)CCC5=C(c4cc3C(/C=C)=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Mn+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)/C=C)C)C
InChi:InChI=1S/C34H34N4O4.Mn/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25
定義日:2006-01-18
最終更新日:2011-06-07
識別子（ID）:[3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]manganese(5+)
FDD
FDD
表記:FE(III) 2,4-DIMETHYL DEUTEROPORPHYRIN IX
組成式:C32 H32 Fe N4 O4
SMILES:O=C(O)CCC5=C(c4cc3C(=C(C2=Cc8c(c(c7cc1C(=C(C6=[n+]1[Fe+3]([n+]23)(n4C5=C6)n78)CCC(=O)O)C)C)C)C)C)C
InChi:InChI=1S/C32H34N4O4.Fe/c1-15-17(3)25-12-27-19(5)21(7-9-31(37)38)29(35-27)14-30-22(8-10-32(39)40)20(6)28(36-30)13-26-18(4)16(2)24(34-26)11-23(15)33-25
定義日:2005-09-26
最終更新日:2011-06-07
識別子（ID）:[3,3'-(3,7,8,12,13,17-hexamethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(5+)
DEU
DEU
表記:CO(III)-(DEUTEROPORPHYRIN IX)
組成式:C30 H28 Co N4 O4
SMILES:O=C(O)CCC1=C(c4[n+]3C1=Cc8c(c(c7cc2C(=CC6=[n+]2[Co+3]3(n5c(c4)C=C(C5=C6)C)n78)C)C)CCC(=O)O)C
InChi:InChI=1S/C30H30N4O4.Co/c1-15-9-20-12-25-17(3)21(5-7-29(35)36)27(33-25)14-28-22(6-8-30(37)38)18(4)26(34-28)13-24-16(2)10-19(32-24)11-23(15)31-20
定義日:2002-02-26
最終更新日:2011-06-07
識別子（ID）:[3,3'-(3,7,12,17-tetramethylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]cobalt(5+)
K2N
K2N
表記:ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
組成式:C17 H19 N5 O2
SMILES:O=C(OCC)Nc2nc(c3N=C(c1ccccc1)C(Nc3c2)C)N
InChi:InChI=1S/C17H19N5O2/c1-3-24-17(23)21-13-9-12-15(16(18)20-13)22-14(10(2)19-12)11-7-5-4-6-8-11/h4-10,19H,3H2,1-2H3,(H3,18,20,21,23)/t10-/m0/s1
定義日:2010-05-25
最終更新日:2011-06-04
識別子（ID）:ethyl [(2S)-5-amino-2-methyl-3-phenyl-1,2-dihydropyrido[3,4-b]pyrazin-7-yl]carbamate
WYE
WYE
表記:(2Z)-4,6-dihydroxy-2-{[1-methyl-4-(4-methylpiperazin-1-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methylidene}-1-benzofuran-3(2H)-one
組成式:C22 H22 N4 O4
SMILES:CN1CCN(CC1)c2ccnc3n(C)cc(C=C4Oc5cc(O)cc(O)c5C4=O)c23
InChi:InChI=1S/C22H22N4O4/c1-24-5-7-26(8-6-24)15-3-4-23-22-19(15)13(12-25(22)2)9-18-21(29)20-16(28)10-14(27)11-17(20)30-18/h3-4,9-12,27-28H,5-8H2,1-2H3/b18-9-
定義日:2010-02-10
最終更新日:2011-06-04
識別子（ID）:(2Z)-4,6-dihydroxy-2-[[1-methyl-4-(4-methylpiperazin-1-yl)pyrrolo[2,3-b]pyridin-3-yl]methylidene]-1-benzofuran-3-one
NCS
NCS
表記:SPIRO[[7-METHOXY-5-METHYL-1,2-DIHYDRO-NAPHTHALENE]-3,1'-[5-HYDROXY-9-[2-METHYLAMINO-2,6-DIDEOXYGALACTOPYRANOSYL-OXY]-5-(2-OXO-[1,3]DIOXOLAN-4-YL)-3A,5,9,9A-TETRAHYDRO-3H-1-OXA-CYCLOPENTA[A]-S-INDACEN-2-ONE]]
組成式:C35 H36 N O12
SMILES:O=C1OCC(O1)C3(O)c2cc7c(cc2C=C3)C(OC4OC(C(O)C(O)C4[NH2+]C)C)C8OC(=O)C6(c5cc(OC)cc(c5C=CC6=O)C)C78
InChi:InChI=1S/C35H35NO12/c1-14-9-17(43-4)11-22-18(14)5-6-23(37)35(22)25-19-12-21-16(7-8-34(21,42)24-13-44-33(41)46-24)10-20(19)29(30(25)48-32(35)40)47-31-26(36-3)28(39)27(38)15(2)45-31/h5-12,15,24-31,36,38-39,42H,13H2,1-4H3/p+1/t15-,24-,25-,26-,27+,28-,29-,30-,31-,34-,35+/m1/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:(3S,3aS,5R,9R,9aR)-5-hydroxy-7'-methoxy-5'-methyl-2,2'-dioxo-5-[(4R)-2-oxo-1,3-dioxolan-4-yl]-3a,5,9,9a-tetrahydro-2'H-spiro[s-indaceno[2,1-b]furan-3,1'-naphthalen]-9-yl 2,6-dideoxy-2-(methylammonio)-alpha-D-galactopyranoside
ZY6
ZY6
表記:1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
組成式:C17 H19 N5 O
SMILES:n2cc1c(c(cnc1n2)c3ccccc3)N4CC(OCC4)CN
InChi:InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1
定義日:2009-07-03
最終更新日:2011-06-04
識別子（ID）:1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine
T42
T42
表記:MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID
組成式:C30 H39 B N4 O7
SMILES:O=C(NC(B(O)O)CCCOC)c1cccn1C(=O)C(NC(O)N2CCOCC2)C(c3ccccc3)c4ccccc4
InChi:InChI=1S/C30H39BN4O7/c1-41-19-9-15-25(31(39)40)32-28(36)24-14-8-16-35(24)29(37)27(33-30(38)34-17-20-42-21-18-34)26(22-10-4-2-5-11-22)23-12-6-3-7-13-23/h2-8,10-14,16,25-27,30,33,38-40H,9,15,17-21H2,1H3,(H,32,36)/t25-,27+,30-/m0/s1
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:[(1R)-1-{[(1-{N-[(S)-hydroxy(morpholin-4-yl)methyl]-beta-phenyl-D-phenylalanyl}-1H-pyrrol-2-yl)carbonyl]amino}-4-methoxybutyl]boronic acid
NDT
NDT
表記:2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL
組成式:C14 H13 B N2 O3 S
SMILES:O=S(=O)(N2N=Cc1c(cccc1)B2O)c3ccc(cc3)C
InChi:InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3
定義日:1999-07-08
最終更新日:2011-06-04
識別子（ID）:2-[(4-methylphenyl)sulfonyl]-2,3,1-benzodiazaborinin-1(2H)-ol
NDZ
NDZ
表記:(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid
組成式:C11 H17 N O8
SMILES:O=C(O)C(N)CC2(OC1C(OCC(O)C1O)C2)C(=O)O
InChi:InChI=1S/C11H17NO8/c12-4(9(15)16)1-11(10(17)18)2-6-8(20-11)7(14)5(13)3-19-6/h4-8,13-14H,1-3,12H2,(H,15,16)(H,17,18)/t4-,5+,6+,7+,8-,11+/m0/s1
定義日:2008-05-08
最終更新日:2011-06-04
識別子（ID）:(2R,3aR,6R,7R,7aR)-2-[(2S)-2-amino-2-carboxyethyl]-6,7-dihydroxyhexahydro-2H-furo[3,2-b]pyran-2-carboxylic acid (non-preferred name)
UPU
UPU
表記:[(2R,3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2-YL]METHYL (2R,3S,4R,5R)-5-(2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-4-HYDROXY-2-(HYDROXYMETHYL)TETRAHYDROFURAN-3-YL HYDROGEN (S)-PHOSPHATE
組成式:C18 H23 N4 O14 P
SMILES:O=C1C=CN(C(=O)N1)C4OC(CO)C(OP(=O)(O)OCC3OC(N2C(=O)NC(=O)C=C2)C(O)C3O)C4O
InChi:InChI=1S/C18H23N4O14P/c23-5-7-14(13(28)16(34-7)22-4-2-10(25)20-18(22)30)36-37(31,32)33-6-8-11(26)12(27)15(35-8)21-3-1-9(24)19-17(21)29/h1-4,7-8,11-16,23,26-28H,5-6H2,(H,31,32)(H,19,24,29)(H,20,25,30)/t7-,8-,11-,12-,13-,14-,15-,16-/m1/s1
定義日:2007-05-24
最終更新日:2011-06-04
識別子（ID）:[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl hydrogen (S)-phosphate (non-preferred name)
ZYW
ZYW
表記:1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE
組成式:C11 H14 Br N5 O
SMILES:Brc1cnc3c(c1N2CC(OCC2)CN)cnn3
InChi:InChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1
定義日:2009-07-03
最終更新日:2011-06-04
識別子（ID）:1-[(2S)-4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

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