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82M
82M
表記:N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
組成式:C18 H18 Cl F N4 O2 S
SMILES:C(C(NC(=O)c1nc(cc1)c2cc(F)c(Cl)cc2)c3sc(c(C)n3)CO)N
InChi:InChI=1S/C18H18ClFN4O2S/c1-9-16(8-25)27-18(22-9)15(7-21)24-17(26)14-5-4-13(23-14)10-2-3-11(19)12(20)6-10/h2-6,15,23,25H,7-8,21H2,1H3,(H,24,26)/t15-/m0/s1
定義日:2016-12-16
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:N-{(1S)-2-amino-1-[5-(hydroxymethyl)-4-methyl-1,3-thiazol-2-yl]ethyl}-5-(4-chloro-3-fluorophenyl)-1H-pyrrole-2-carboxamide
8B4
8B4
表記:(1S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-2-methyl-D-ribitol
組成式:C11 H16 F N5 O9 P2
SMILES:c2nc1c(ncnn1c2C3C(F)(C)C(O)C(O3)COP(OP(O)(O)=O)(O)=O)N
InChi:InChI=1S/C11H16FN5O9P2/c1-11(12)7(18)6(3-24-28(22,23)26-27(19,20)21)25-8(11)5-2-14-10-9(13)15-4-16-17(5)10/h2,4,6-8,18H,3H2,1H3,(H,22,23)(H2,13,15,16)(H2,19,20,21)/t6-,7-,8+,11-/m1/s1
定義日:2017-01-17
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:(1S)-1-(4-aminoimidazo[2,1-f][1,2,4]triazin-7-yl)-1,4-anhydro-2-deoxy-2-fluoro-5-O-[(S)-hydroxy(phosphonooxy)phosphoryl]-2-methyl-D-ribitol
BMK
BMK
表記:(5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene
組成式:C16 H15 N
SMILES:CC23c1c(cccc1)CC(N2)c4ccccc34
InChi:InChI=1S/C16H15N/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16/h2-9,15,17H,10H2,1H3/t15-,16+/m1/s1
定義日:2017-01-31
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:(5S,10R)-5-methyl-10,11-dihydro-5H-5,10-epiminodibenzo[a,d][7]annulene
6L1
6L1
表記:5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine
組成式:C14 H21 N6 O8 P
SMILES:c21n(cnc1c(ncn2)N)C3OC(COP(OC(CC(C)N)=O)(O)=O)C(O)C3O
InChi:InChI=1S/C14H21N6O8P/c1-6(15)2-8(21)28-29(24,25)26-3-7-10(22)11(23)14(27-7)20-5-19-9-12(16)17-4-18-13(9)20/h4-7,10-11,14,22-23H,2-3,15H2,1H3,(H,24,25)(H2,16,17,18)/t6-,7+,10+,11+,14+/m0/s1
定義日:2016-04-26
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine
RPQ
RPQ
表記:D-rhamnopyranose tetrazole
組成式:C6 H10 N4 O3
SMILES:C[CH]1[CH](O)[CH](O)[CH](O)c2nnnn12
InChi:InChI=1S/C6H10N4O3/c1-2-3(11)4(12)5(13)6-7-8-9-10(2)6/h2-5,11-13H,1H3/t2-,3-,4+,5+/m0/s1
定義日:2016-12-20
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:(5~{S},6~{S},7~{R},8~{S})-5-methyl-5,6,7,8-tetrahydro-[1,2,3,4]tetrazolo[1,5-a]pyridine-6,7,8-triol
6QT
6QT
表記:(2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one
組成式:C15 H12 O4
SMILES:Oc1cccc(c1)[CH]2CC(=O)c3cc(O)ccc3O2
InChi:InChI=1S/C15H12O4/c16-10-3-1-2-9(6-10)15-8-13(18)12-7-11(17)4-5-14(12)19-15/h1-7,15-17H,8H2/t15-/m1/s1
定義日:2016-05-26
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:(2~{R})-2-(3-hydroxyphenyl)-6-oxidanyl-2,3-dihydrochromen-4-one
6ZR
6ZR
表記:(3R,4R)-4-(4-methoxy-3-oxidanyl-phenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
組成式:C20 H23 N O6
SMILES:COc1ccc(cc1O)[CH]2[CH](C)C(=O)N2c3cc(OC)c(OC)c(OC)c3
InChi:InChI=1S/C20H23NO6/c1-11-18(12-6-7-15(24-2)14(22)8-12)21(20(11)23)13-9-16(25-3)19(27-5)17(10-13)26-4/h6-11,18,22H,1-5H3/t11-,18-/m1/s1
定義日:2016-08-02
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:(3~{R},4~{R})-4-(4-methoxy-3-oxidanyl-phenyl)-3-methyl-1-(3,4,5-trimethoxyphenyl)azetidin-2-one
4W0
4W0
表記:5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one
組成式:C24 H17 F4 N O2
SMILES:c1cc2c(c(c1)F)C(C(=C(N2)c3ccc(cc3)Cc4ccc(OC(F)(F)F)cc4)C)=O
InChi:InChI=1S/C24H17F4NO2/c1-14-22(29-20-4-2-3-19(25)21(20)23(14)30)17-9-5-15(6-10-17)13-16-7-11-18(12-8-16)31-24(26,27)28/h2-12H,13H2,1H3,(H,29,30)
定義日:2015-06-09
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:5-fluoro-3-methyl-2-{4-[4-(trifluoromethoxy)benzyl]phenyl}quinolin-4(1H)-one
5JJ
5JJ
表記:N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine
組成式:C20 H17 Cl2 N3
SMILES:c1cc(N)c2c(n1)ccc(c2)N(c3c(Cl)cccc3Cl)CC#CCC
InChi:InChI=1S/C20H17Cl2N3/c1-2-3-4-12-25(20-16(21)6-5-7-17(20)22)14-8-9-19-15(13-14)18(23)10-11-24-19/h5-11,13H,2,12H2,1H3,(H2,23,24)
定義日:2015-10-02
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:N~6~-(2,6-dichlorophenyl)-N~6~-(pent-2-yn-1-yl)quinoline-4,6-diamine
5JT
5JT
表記:(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine
組成式:C11 H15 N5
SMILES:c2nc3c(c(N1CC(CCC1)N)n2)ccn3
InChi:InChI=1S/C11H15N5/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6,12H2,(H,13,14,15)/t8-/m1/s1
定義日:2015-10-05
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine
5JU
5JU
表記:N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide
組成式:C32 H36 Cl N9 O2 S
SMILES:c6(c(c5c4cc(NC(=O)NCC(NCCCN(C)C3CCCN(c2c1CC=Nc1ncn2)C3)=O)ccc4sc5Cl)cccn6)C
InChi:InChI=1S/C32H36ClN9O2S/c1-20-23(7-3-11-34-20)28-25-16-21(8-9-26(25)45-29(28)33)40-32(44)37-17-27(43)35-12-5-14-41(2)22-6-4-15-42(18-22)31-24-10-13-36-30(24)38-19-39-31/h3,7-9,11,13,16,19,22H,4-6,10,12,14-15,17-18H2,1-2H3,(H,35,43)(H2,37,40,44)/t22-/m1/s1
定義日:2015-10-05
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:N~2~-{[2-chloro-3-(2-methylpyridin-3-yl)-1-benzothiophen-5-yl]carbamoyl}-N-(3-{methyl[(3R)-1-(5H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]amino}propyl)glycinamide
5MJ
5MJ
表記:3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide
組成式:C20 H19 Cl N2 O3
SMILES:COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1
InChi:InChI=1S/C20H19ClN2O3/c1-12-17(9-10-19(12)24)23-18-8-3-13(11-16(18)21)20(25)22-14-4-6-15(26-2)7-5-14/h3-8,11,23H,9-10H2,1-2H3,(H,22,25)
定義日:2015-10-22
最終更新日:2017-03-17
公開日:2017-03-22
識別子（ID）:3-chloranyl-~{N}-(4-methoxyphenyl)-4-[(2-methyl-3-oxidanylidene-cyclopenten-1-yl)amino]benzamide
6X4
6X4
表記:[6-[[(2~{R})-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-5-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-2-oxidanylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]azanium
組成式:C20 H37 N6 O8
SMILES:C[CH](O)C(=O)N[CH](C)C(=O)N[CH](CCC(=O)N[CH](CCCC[NH3+])C(=O)N[CH](C)C(N)=O)C(O)=O
InChi:InChI=1S/C20H36N6O8/c1-10(16(22)29)23-19(32)13(6-4-5-9-21)25-15(28)8-7-14(20(33)34)26-17(30)11(2)24-18(31)12(3)27/h10-14,27H,4-9,21H2,1-3H3,(H2,22,29)(H,23,32)(H,24,31)(H,25,28)(H,26,30)(H,33,34)/p+1/t10-,11+,12-,13-,14-/m1/s1
定義日:2015-11-20
最終更新日:2017-03-16
公開日:2016-10-12
識別子（ID）:[6-[[(2~{R})-1-azanyl-1-oxidanylidene-propan-2-yl]amino]-6-oxidanylidene-5-[[(4~{R})-5-oxidanyl-5-oxidanylidene-4-[[(2~{S})-2-[[(2~{R})-2-oxidanylpropanoyl]amino]propanoyl]amino]pentanoyl]amino]hexyl]azanium
SH5
SH5
表記:5'-O-[(S)-[(8-bromooctanoyl)oxy](hydroxy)phosphoryl]adenosine
組成式:C18 H27 Br N5 O8 P
SMILES:BrCCCCCCCC(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:InChI=1S/C18H27BrN5O8P/c19-7-5-3-1-2-4-6-12(25)32-33(28,29)30-8-11-14(26)15(27)18(31-11)24-10-23-13-16(20)21-9-22-17(13)24/h9-11,14-15,18,26-27H,1-8H2,(H,28,29)(H2,20,21,22)/t11-,14-,15-,18-/m1/s1
定義日:2014-04-24
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:5'-O-[(S)-[(8-bromooctanoyl)oxy](hydroxy)phosphoryl]adenosine
SH6
SH6
表記:8-bromooctanoic acid
組成式:C8 H15 Br O2
SMILES:O=C(O)CCCCCCCBr
InChi:InChI=1S/C8H15BrO2/c9-7-5-3-1-2-4-6-8(10)11/h1-7H2,(H,10,11)
定義日:2014-05-02
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:8-bromooctanoic acid
XKA
XKA
表記:[2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
組成式:C18 H19 N5 O6 S2
SMILES:Cc1nc(sc1C(=O)c2sc(N[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)nc2)c4cnccn4
InChi:InChI=1S/C18H19N5O6S2/c1-7-15(31-17(22-7)8-4-19-2-3-20-8)12(26)10-5-21-18(30-10)23-16-14(28)13(27)11(25)9(6-24)29-16/h2-5,9,11,13-14,16,24-25,27-28H,6H2,1H3,(H,21,23)/t9-,11-,13+,14+,16+/m1/s1
定義日:2017-01-10
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:[2-[[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-(4-methyl-2-pyrazin-2-yl-1,3-thiazol-5-yl)methanone
YL4
YL4
表記:[(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid
組成式:C22 H20 N3 O4 P S
SMILES:c1c(ccc2c1CCO2)C(Nc3ncnc4sc(cc34)c5ccc(cc5)C)P(O)(O)=O
InChi:InChI=1S/C22H20N3O4PS/c1-13-2-4-14(5-3-13)19-11-17-20(23-12-24-22(17)31-19)25-21(30(26,27)28)16-6-7-18-15(10-16)8-9-29-18/h2-7,10-12,21H,8-9H2,1H3,(H,23,24,25)(H2,26,27,28)/t21-/m1/s1
定義日:2016-05-12
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:[(R)-(2,3-dihydro-1-benzofuran-5-yl){[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}methyl]phosphonic acid
YL5
YL5
表記:[(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid
組成式:C21 H19 F N3 O3 P S
SMILES:c1c(cccc1F)CC(P(O)(=O)O)Nc2ncnc3c2cc(s3)c4ccc(cc4)C
InChi:InChI=1S/C21H19FN3O3PS/c1-13-5-7-15(8-6-13)18-11-17-20(23-12-24-21(17)30-18)25-19(29(26,27)28)10-14-3-2-4-16(22)9-14/h2-9,11-12,19H,10H2,1H3,(H,23,24,25)(H2,26,27,28)/t19-/m1/s1
定義日:2016-05-12
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:[(1R)-2-(3-fluorophenyl)-1-{[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}ethyl]phosphonic acid
YL6
YL6
表記:[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
組成式:C21 H18 Cl F N3 O3 P S
SMILES:c1c(Cl)c(C)ccc1c2cc3c(ncnc3s2)NC(Cc4cc(F)ccc4)P(O)(=O)O
InChi:InChI=1S/C21H18ClFN3O3PS/c1-12-5-6-14(9-17(12)22)18-10-16-20(24-11-25-21(16)31-18)26-19(30(27,28)29)8-13-3-2-4-15(23)7-13/h2-7,9-11,19H,8H2,1H3,(H,24,25,26)(H2,27,28,29)/t19-/m1/s1
定義日:2016-05-12
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:[(1R)-1-{[6-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}-2-(3-fluorophenyl)ethyl]phosphonic acid
7XG
7XG
表記:2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide
組成式:C25 H30 F N5 O
SMILES:c4cc(C)c(CN3CC(c1ccc(cc1)c2cnn(c2)CC(N)=O)C(C3)N(C)C)c(c4)F
InChi:InChI=1S/C25H30FN5O/c1-17-5-4-6-23(26)21(17)13-30-14-22(24(15-30)29(2)3)19-9-7-18(8-10-19)20-11-28-31(12-20)16-25(27)32/h4-12,22,24H,13-16H2,1-3H3,(H2,27,32)/t22-,24+/m1/s1
定義日:2016-12-09
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:2-[4-(4-{(3S,4R)-4-(dimethylamino)-1-[(2-fluoro-6-methylphenyl)methyl]pyrrolidin-3-yl}phenyl)-1H-pyrazol-1-yl]acetamide
81P
81P
表記:4-(methylamino)benzoic acid
組成式:C8 H9 N O2
SMILES:CNc1ccc(cc1)C(O)=O
InChi:InChI=1S/C8H9NO2/c1-9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
定義日:2016-12-14
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:4-(methylamino)benzoic acid
82D
82D
表記:(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
組成式:C22 H25 Br F N3
SMILES:c12c(cccc1)n(cc2C4CN(Cc3c(Br)cccc3F)CC4N(C)C)C
InChi:InChI=1S/C22H25BrFN3/c1-25(2)22-14-27(13-18-19(23)8-6-9-20(18)24)12-17(22)16-11-26(3)21-10-5-4-7-15(16)21/h4-11,17,22H,12-14H2,1-3H3/t17-,22+/m1/s1
定義日:2016-12-15
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:(3R,4S)-1-[(2-bromo-6-fluorophenyl)methyl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
82G
82G
表記:(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
組成式:C24 H28 F N3
SMILES:c1c2c(ccc1)n(cc2C5CN(C4CCc3cccc(c34)F)CC5N(C)C)C
InChi:InChI=1S/C24H28FN3/c1-26(2)23-15-28(22-12-11-16-7-6-9-20(25)24(16)22)14-19(23)18-13-27(3)21-10-5-4-8-17(18)21/h4-10,13,19,22-23H,11-12,14-15H2,1-3H3/t19-,22+,23+/m1/s1
定義日:2016-12-15
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:(3R,4S)-1-[(1S)-7-fluoro-2,3-dihydro-1H-inden-1-yl]-N,N-dimethyl-4-(1-methyl-1H-indol-3-yl)pyrrolidin-3-amine
KZZ
KZZ
表記:1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
組成式:C32 H33 N5 O2
SMILES:COc1ccc(CN2CCc3n(CCN)nc(C(=O)NCc4cccc5ccccc45)c3C2)c6ccccc16
InChi:InChI=1S/C32H33N5O2/c1-39-30-14-13-24(26-11-4-5-12-27(26)30)20-36-17-15-29-28(21-36)31(35-37(29)18-16-33)32(38)34-19-23-9-6-8-22-7-2-3-10-25(22)23/h2-14H,15-21,33H2,1H3,(H,34,38)
定義日:2016-12-19
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:1-(2-azanylethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-~{N}-(naphthalen-1-ylmethyl)-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridine-3-carboxamide
765
765
表記:5'-{1-[(3S)-3-amino-3-carboxypropyl]aziridin-1-ium-1-yl}-5'-deoxyadenosine
組成式:C16 H24 N7 O5
SMILES:C(CC(C(O)=O)N)[N+]4(CC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)CC4
InChi:InChI=1S/C16H23N7O5/c17-8(16(26)27)1-2-23(3-4-23)5-9-11(24)12(25)15(28-9)22-7-21-10-13(18)19-6-20-14(10)22/h6-9,11-12,15,24-25H,1-5,17H2,(H2-,18,19,20,26,27)/p+1/t8-,9+,11+,12+,15+/m0/s1
定義日:2016-03-16
最終更新日:2017-03-10
公開日:2017-03-15
識別子（ID）:5'-{1-[(3S)-3-amino-3-carboxypropyl]aziridin-1-ium-1-yl}-5'-deoxyadenosine

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件を2024-10-09に公開中

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