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17L
17L
表記:(9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
組成式:C30 H27 N O8
SMILES:O=C(NCc2c1ccccc1cc(OCC)c2)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
InChi:InChI=1S/C30H27NO8/c1-5-38-18-10-16-8-6-7-9-19(16)17(11-18)14-31-29(36)25-22(37-4)12-21(34)26-27(25)39-23-13-20(33)24(15(2)32)28(35)30(23,26)3/h6-13,33-34H,5,14H2,1-4H3,(H,31,36)/t30-/m1/s1
定義日:2012-01-17
最終更新日:2012-01-27
識別子(ID):(9aS)-8-acetyl-N-[(3-ethoxynaphthalen-1-yl)methyl]-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-carboxamide
NI7
NI7
表記:(4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
組成式:C20 H21 N3 O4
SMILES:O=C1C(=O)N(C3CNCC3N1Cc2cccc(O)c2)Cc4cccc(O)c4
InChi:InChI=1S/C20H21N3O4/c24-15-5-1-3-13(7-15)11-22-17-9-21-10-18(17)23(20(27)19(22)26)12-14-4-2-6-16(25)8-14/h1-8,17-18,21,24-25H,9-12H2/t17-,18-/m0/s1
定義日:2011-02-08
最終更新日:2012-01-27
識別子(ID):(4aS,7aS)-1,4-bis(3-hydroxybenzyl)hexahydro-1H-pyrrolo[3,4-b]pyrazine-2,3-dione
0DF
0DF
表記:1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
組成式:C13 H11 N3 O
SMILES:O=C2Nc1ncc(cc1N2C)c3ccccc3
InChi:InChI=1S/C13H11N3O/c1-16-11-7-10(9-5-3-2-4-6-9)8-14-12(11)15-13(16)17/h2-8H,1H3,(H,14,15,17)
定義日:2011-12-14
最終更新日:2012-01-27
識別子(ID):1-methyl-6-phenyl-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
0DJ
0DJ
表記:3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide
組成式:C14 H12 N4 O2
SMILES:O=C(N)c3cccc(c1cc2c(nc1)NC(=O)N2C)c3
InChi:InChI=1S/C14H12N4O2/c1-18-11-6-10(7-16-13(11)17-14(18)20)8-3-2-4-9(5-8)12(15)19/h2-7H,1H3,(H2,15,19)(H,16,17,20)
定義日:2011-12-14
最終更新日:2012-01-27
識別子(ID):3-(1-methyl-2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-6-yl)benzamide
24L
24L
表記:4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid
組成式:C32 H29 N O9
SMILES:O=C(O)CCCc2cc1c(cccc1)c(c2)CNC(=O)c4c3OC5=CC(O)=C(C(=O)C5(c3c(O)cc4OC)C)C(=O)C
InChi:InChI=1S/C32H29NO9/c1-16(34)26-21(35)14-24-32(2,30(26)39)28-22(36)13-23(41-3)27(29(28)42-24)31(40)33-15-19-12-17(7-6-10-25(37)38)11-18-8-4-5-9-20(18)19/h4-5,8-9,11-14,35-36H,6-7,10,15H2,1-3H3,(H,33,40)(H,37,38)/t32-/m1/s1
定義日:2012-01-17
最終更新日:2012-01-27
識別子(ID):4-{4-[({[(9aS)-8-acetyl-1,7-dihydroxy-3-methoxy-9a-methyl-9-oxo-9,9a-dihydrodibenzo[b,d]furan-4-yl]carbonyl}amino)methyl]naphthalen-2-yl}butanoic acid
0CV
0CV
表記:6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline
組成式:C17 H21 N5 O
SMILES:n2c1c(cc(OC)cc1c(c3c2nnc3C)N4CCNCC4)C
InChi:InChI=1S/C17H21N5O/c1-10-8-12(23-3)9-13-15(10)19-17-14(11(2)20-21-17)16(13)22-6-4-18-5-7-22/h8-9,18H,4-7H2,1-3H3,(H,19,20,21)
定義日:2011-12-09
最終更新日:2012-01-20
識別子(ID):6-methoxy-3,8-dimethyl-4-(piperazin-1-yl)-1H-pyrazolo[3,4-b]quinoline
XBG
XBG
表記:(2S,3AS,6AS)-OCTAHYDROCYCLOPENTA[B]PYRROLE-2-CARBOXYLIC-ACID
組成式:C8 H13 N O2
SMILES:O=C(O)C1NC2CCCC2C1
InChi:InChI=1S/C8H13NO2/c10-8(11)7-4-5-2-1-3-6(5)9-7/h5-7,9H,1-4H2,(H,10,11)/t5-,6-,7-/m0/s1
定義日:2010-09-27
最終更新日:2012-01-13
識別子(ID):(2S,3aS,6aS)-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
MJS
MJS
表記:(5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminium
組成式:C6 H18 B N2 O2
SMILES:OB(OC)C(N)CCCC[NH3+]
InChi:InChI=1S/C6H17BN2O2/c1-11-7(10)6(9)4-2-3-5-8/h6,10H,2-5,8-9H2,1H3/p+1/t6-/m0/s1
定義日:2009-04-13
最終更新日:2012-01-13
識別子(ID):(5R)-5-amino-5-[hydroxy(methoxy)boranyl]pentan-1-aminium
01L
01L
表記:[(1R)-1-amino-4-methoxybutyl]boronic acid
組成式:C5 H14 B N O3
SMILES:OB(O)C(N)CCCOC
InChi:InChI=1S/C5H14BNO3/c1-10-4-2-3-5(7)6(8)9/h5,8-9H,2-4,7H2,1H3/t5-/m0/s1
定義日:2011-02-22
最終更新日:2012-01-13
識別子(ID):[(1R)-1-amino-4-methoxybutyl]boronic acid
030
030
表記:(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl hydrogen carbonate
組成式:C8 H12 O5
SMILES:O=C(O)OC2CC1C(OCC1O)C2
InChi:InChI=1S/C8H12O5/c9-6-3-12-7-2-4(1-5(6)7)13-8(10)11/h4-7,9H,1-3H2,(H,10,11)/t4-,5-,6+,7-/m1/s1
定義日:2011-07-28
最終更新日:2012-01-13
識別子(ID):(3R,3aR,5R,6aR)-3-hydroxyhexahydro-2H-cyclopenta[b]furan-5-yl hydrogen carbonate
LBW
LBW
表記:3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
組成式:C33 H37 N4 O6
SMILES:CC=C1[CH](C)C(=O)NC1=Cc2[nH]c(C=C3[NH+]=C(C=C4NC(=O)C(=C4C)C=C)C(=C3CCC(O)=O)C)c(CCC(O)=O)c2C
InChi:InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,35H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/p+1/b20-7+,26-13-,27-14-,28-15-/t19-/m1/s1
定義日:2011-12-31
最終更新日:2012-01-06
識別子(ID):3-[2-[(Z)-[5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-1-ium-2-ylidene]methyl]-5-[(Z)-[(3E,4R)-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
TBD
TBD
表記:2*-DEOXY-THYMIDINE-5*-ALPHA BORANO DIPHOSPHATE (ISOMER RP)
組成式:C10 H19 B N2 O10 P2
SMILES:O=P(O)(O)O[P+](O)(OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2O)[BH3-]
InChi:InChI=1S/C10H19BN2O10P2/c1-5-3-13(10(16)12-9(5)15)8-2-6(14)7(22-8)4-21-24(11,17)23-25(18,19)20/h3,6-8,14,17H,2,4H2,1,11H3,(H,12,15,16)(H2,18,19,20)/t6-,7+,8+,24+/m0/s1
定義日:2000-09-06
最終更新日:2012-01-05
識別子(ID):trihydrido{5'-O-[(1R)-1,3,3-trihydroxy-3-oxidodiphosphoxanyl-kappaP~1~]thymidine}boron
ABT
ABT
表記:3'-AZIDO-3'-DEOXY-THYMIDINE-5'-ALPHA BORANO TRIPHOSPHATE
組成式:C10 H17 B N5 O12 P3
SMILES:O=P(O)(O)OP(=O)(O)OP(=B)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)CC2N=[N+]=[N-]
InChi:InChI=1S/C10H17BN5O12P3/c1-5-3-16(10(18)13-9(5)17)8-2-6(14-15-12)7(26-8)4-25-29(11,19)27-31(23,24)28-30(20,21)22/h3,6-8,11,19H,2,4H2,1H3,(H,23,24)(H,13,17,18)(H2,20,21,22)/t6-,7+,8+,29+/m0/s1
定義日:2002-09-10
最終更新日:2012-01-05
識別子(ID):3'-azido-5'-O-[(1E,3S)-1-boranylidene-1,3,5,5-tetrahydroxy-3,5-dioxido-1lambda~5~-triphosphoxanyl]-3'-deoxythymidine
G13
G13
表記:N-[(3aR,6S,6aS)-1-(N-methyl-L-alanyl-3-methyl-L-valyl)octahydrocyclopenta[b]pyrrol-6-yl]naphthalene-1-carboxamide
組成式:C28 H38 N4 O3
SMILES:CN[CH](C)C(=O)N[CH](C(=O)N1CC[CH]2CC[CH](NC(=O)c3cccc4ccccc34)[CH]12)C(C)(C)C
InChi:InChI=1S/C28H38N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-15-19-13-14-22(23(19)32)30-26(34)21-12-8-10-18-9-6-7-11-20(18)21/h6-12,17,19,22-24,29H,13-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,19+,22-,23-,24+/m0/s1
定義日:2008-11-12
最終更新日:2012-01-05
F42
F42
表記:COENZYME F420
組成式:C29 H36 N5 O18 P
SMILES:O=C(O)C(NC(=O)CCC(C(=O)O)NC(=O)C(OP(=O)(O)OCC(O)C(O)C(O)CN3c1c(ccc(O)c1)C=C2C3=NC(=O)NC2=O)C)CCC(=O)O
InChi:InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16-,17-,19-,20+,23-/m0/s1
定義日:2001-06-20
最終更新日:2012-01-05
識別子(ID):(3S,8S,11S,13R,16R,17S,18S)-13,16,17,18-tetrahydroxy-19-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-11-methyl-5,10-dioxo-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-oxide (non-preferred name)
LD1
LD1
表記:6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one
組成式:C18 H13 N5 O2 S
SMILES:O=C1Nc5c(OC1)ccc(C2=Nn4cnnc4SC2c3ccccc3)c5
InChi:InChI=1S/C18H13N5O2S/c24-15-9-25-14-7-6-12(8-13(14)20-15)16-17(11-4-2-1-3-5-11)26-18-21-19-10-23(18)22-16/h1-8,10,17H,9H2,(H,20,24)/t17-/m0/s1
定義日:2011-09-27
最終更新日:2011-12-23
識別子(ID):6-[(7S)-7-phenyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl]-2H-1,4-benzoxazin-3(4H)-one
G04
G04
表記:(3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
組成式:C29 H40 N2 O9 S
SMILES:O=S(=O)(c1ccc(OC)cc1)N(CC(C)C)CC(O)C(NC(=O)OC2COC3OCC(OC)C23)Cc4ccccc4
InChi:InChI=1S/C29H40N2O9S/c1-19(2)15-31(41(34,35)22-12-10-21(36-3)11-13-22)16-24(32)23(14-20-8-6-5-7-9-20)30-29(33)40-26-18-39-28-27(26)25(37-4)17-38-28/h5-13,19,23-28,32H,14-18H2,1-4H3,(H,30,33)/t23-,24+,25-,26-,27-,28+/m0/s1
定義日:2011-01-18
最終更新日:2011-12-16
識別子(ID):(3R,3aS,4R,6aR)-4-methoxyhexahydrofuro[2,3-b]furan-3-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
C1L
C1L
表記:6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline
組成式:C18 H22 N4 O2
SMILES:O(c2cc1c(c3c(nc1c(c2)C)nnc3C)CN4CCOCC4)C
InChi:InChI=1S/C18H22N4O2/c1-11-8-13(23-3)9-14-15(10-22-4-6-24-7-5-22)16-12(2)20-21-18(16)19-17(11)14/h8-9H,4-7,10H2,1-3H3,(H,19,20,21)
定義日:2011-11-28
最終更新日:2011-12-16
識別子(ID):6-methoxy-3,8-dimethyl-4-(morpholin-4-ylmethyl)-1H-pyrazolo[3,4-b]quinoline
AB5
AB5
表記:2(S)-AMINO-6-BORONOHEXANOIC ACID
組成式:C6 H16 B N O5
SMILES:O=C(O)C(CCCC[B-](O)(O)O)[NH3+]
InChi:InChI=1S/C6H15BNO5/c8-5(6(9)10)3-1-2-4-7(11,12)13/h5,11-13H,1-4,8H2,(H,9,10)/q-1/p+1/t5-/m0/s1
定義日:2005-08-26
最終更新日:2011-12-12
識別子(ID):[(5S)-5-ammonio-5-carboxypentyl](trihydroxy)borate(1-)
BGO
BGO
表記:3'-O-(N-methylanthraniloyl)guanosine-5'-diphosphate
組成式:C18 H22 N6 O12 P2
SMILES:O=P(O)(O)OP(=O)(O)OCC4OC(n2cnc1c2N=C(N)NC1=O)C(O)C4OC(=O)c3ccccc3NC
InChi:InChI=1S/C18H22N6O12P2/c1-20-9-5-3-2-4-8(9)17(27)35-13-10(6-33-38(31,32)36-37(28,29)30)34-16(12(13)25)24-7-21-11-14(24)22-18(19)23-15(11)26/h2-5,7,10,12-13,16,20,25H,6H2,1H3,(H,31,32)(H2,28,29,30)(H3,19,22,23,26)/t10-,12-,13-,16-/m1/s1
定義日:2011-08-16
最終更新日:2011-12-09
識別子(ID):3'-O-[2-(methylamino)benzoyl]guanosine 5'-(trihydrogen diphosphate)
BPB
BPB
表記:BACTERIOPHEOPHYTIN B
組成式:C55 H74 N4 O6
SMILES:O=C(OCC=C(/C)CCCC(C)CCCC(C)CCCC(C)C)CCC6c4nc(cc1c(c(C(=O)C)c(n1)cc5nc(cc3c(c2C(=O)C(c4c2n3)C(=O)OC)C)/C(=C/C)C5C)C)C6C
InChi:InChI=1S/C55H74N4O6/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3/h13,25,27-32,34-35,40,51,57,59H,14-24,26H2,1-12H3/b33-25+,39-13+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-/t31-,32-,34-,35+,40+,51-/m1/s1
定義日:1999-07-08
最終更新日:2011-11-17
識別子(ID):methyl (3S,4S,13R,14E,21R)-9-acetyl-14-ethylidene-4,8,13,18-tetramethyl-20-oxo-3-(3-oxo-3-{[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]oxy}propyl)-13,14-dihydrophorbine-21-carboxylate
TGE
TGE
表記:7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one
組成式:C24 H32 N6 O4
SMILES:O=C2N(c3cc(ncc3N=C2NCCN1CCOCC1)c4ccc(OC)nc4)CCOCCC
InChi:InChI=1S/C24H32N6O4/c1-3-11-33-14-10-30-21-15-19(18-4-5-22(32-2)27-16-18)26-17-20(21)28-23(24(30)31)25-6-7-29-8-12-34-13-9-29/h4-5,15-17H,3,6-14H2,1-2H3,(H,25,28)
定義日:2011-08-25
最終更新日:2011-11-04
識別子(ID):7-(6-methoxypyridin-3-yl)-3-{[2-(morpholin-4-yl)ethyl]amino}-1-(2-propoxyethyl)pyrido[3,4-b]pyrazin-2(1H)-one
QUL
QUL
表記:N,N-diethyl-N'-(10H-indolo[3,2-b]quinolin-11-yl)ethane-1,2-diamine
組成式:C21 H24 N4
SMILES:n2c1ccccc1c(c4c2c3ccccc3n4)NCCN(CC)CC
InChi:InChI=1S/C21H24N4/c1-3-25(4-2)14-13-22-19-15-9-5-7-11-17(15)23-20-16-10-6-8-12-18(16)24-21(19)20/h5-12,24H,3-4,13-14H2,1-2H3,(H,22,23)
定義日:2011-01-12
最終更新日:2011-11-04
識別子(ID):N,N-diethyl-N'-(10H-indolo[3,2-b]quinolin-11-yl)ethane-1,2-diamine
KXA
KXA
表記:3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
組成式:C22 H19 Cl2 N3 O2
SMILES:Clc4ccc(c2c(c(nc3C(=O)N(c1ccccc1OC)Cc23)C)CN)c(Cl)c4
InChi:InChI=1S/C22H19Cl2N3O2/c1-12-15(10-25)20(14-8-7-13(23)9-17(14)24)16-11-27(22(28)21(16)26-12)18-5-3-4-6-19(18)29-2/h3-9H,10-11,25H2,1-2H3
定義日:2011-07-21
最終更新日:2011-10-21
識別子(ID):3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyphenyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
KXB
KXB
表記:3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one
組成式:C18 H19 Cl2 N3 O2
SMILES:Clc3ccc(c1c(c(nc2C(=O)N(Cc12)CCOC)C)CN)c(Cl)c3
InChi:InChI=1S/C18H19Cl2N3O2/c1-10-13(8-21)16(12-4-3-11(19)7-15(12)20)14-9-23(5-6-25-2)18(24)17(14)22-10/h3-4,7H,5-6,8-9,21H2,1-2H3
定義日:2011-07-21
最終更新日:2011-10-21
識別子(ID):3-(aminomethyl)-4-(2,4-dichlorophenyl)-6-(2-methoxyethyl)-2-methyl-5,6-dihydro-7H-pyrrolo[3,4-b]pyridin-7-one

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