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E79
E79
表記:(3R)-3-[[(1R)-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]amino]butanoic acid
組成式:C6 H11 N O5
SMILES:C[CH](CC(O)=O)N[CH](O)C(O)=O
InChi:InChI=1S/C6H11NO5/c1-3(2-4(8)9)7-5(10)6(11)12/h3,5,7,10H,2H2,1H3,(H,8,9)(H,11,12)/t3-,5-/m1/s1
定義日:2019-11-06
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:(3~{R})-3-[[(1~{R})-1,2-bis(oxidanyl)-2-oxidanylidene-ethyl]amino]butanoic acid
KJE
KJE
表記:18-carboxymethoxy-cleaviminium
組成式:C21 H25 N2 O2
SMILES:CCC1=C[CH]2C[CH](C(=O)OC)C3=Nc4ccccc4[CH]3CC[N+](=C1)C2
InChi:InChI=1S/C21H25N2O2/c1-3-14-10-15-11-18(21(24)25-2)20-17(8-9-23(12-14)13-15)16-6-4-5-7-19(16)22-20/h4-7,10,12,15,17-18H,3,8-9,11,13H2,1-2H3/q+1/t15-,17+,18+/m0/s1
定義日:2019-05-22
最終更新日:2020-02-28
公開日:2020-03-04
M6W
M6W
表記:(3~{S})-~{N}-methylpyrrolidine-3-carboxamide
組成式:C6 H12 N2 O
SMILES:CNC(=O)[CH]1CCNC1
InChi:InChI=1S/C6H12N2O/c1-7-6(9)5-2-3-8-4-5/h5,8H,2-4H2,1H3,(H,7,9)/t5-/m0/s1
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:(3~{S})-~{N}-methylpyrrolidine-3-carboxamide
M78
M78
表記:~{N},2,3-trimethyl-1~{H}-indole-5-carboxamide
組成式:C12 H14 N2 O
SMILES:CNC(=O)c1ccc2[nH]c(C)c(C)c2c1
InChi:InChI=1S/C12H14N2O/c1-7-8(2)14-11-5-4-9(6-10(7)11)12(15)13-3/h4-6,14H,1-3H3,(H,13,15)
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:~{N},2,3-trimethyl-1~{H}-indole-5-carboxamide
MJE
MJE
表記:4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
組成式:C20 H12 Cl2 N2 O3 S
SMILES:Cc1sc2c(c1)n(nc2c3ccc(cc3)C(O)=O)C(=O)c4c(Cl)cccc4Cl
InChi:InChI=1S/C20H12Cl2N2O3S/c1-10-9-15-18(28-10)17(11-5-7-12(8-6-11)20(26)27)23-24(15)19(25)16-13(21)3-2-4-14(16)22/h2-9H,1H3,(H,26,27)
定義日:2019-10-15
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:4-[1-[2,6-bis(chloranyl)phenyl]carbonyl-5-methyl-thieno[3,2-c]pyrazol-3-yl]benzoic acid
KXW
KXW
表記:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid
組成式:C22 H31 N9 O5
SMILES:N[CH](CCN(CCCNc1ccccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(O)=O
InChi:InChI=1S/C22H31N9O5/c23-13(22(34)35)5-9-30(8-3-7-26-15-4-1-2-6-25-15)10-14-17(32)18(33)21(36-14)31-12-29-16-19(24)27-11-28-20(16)31/h1-2,4,6,11-14,17-18,21,32-33H,3,5,7-10,23H2,(H,25,26)(H,34,35)(H2,24,27,28)/t13-,14+,17+,18+,21+/m0/s1
定義日:2019-07-04
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acid
KY2
KY2
表記:1-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]propyl]guanidine
組成式:C17 H30 N10 O3
SMILES:NCCCN(CCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C17H30N10O3/c18-3-1-5-26(6-2-4-22-17(20)21)7-10-12(28)13(29)16(30-10)27-9-25-11-14(19)23-8-24-15(11)27/h8-10,12-13,16,28-29H,1-7,18H2,(H2,19,23,24)(H4,20,21,22)/t10-,12-,13-,16-/m1/s1
定義日:2019-07-04
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:1-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]propyl]guanidine
KY5
KY5
表記:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyridin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
組成式:C21 H31 N9 O3
SMILES:NCCCN(CCCNc1ccccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
InChi:InChI=1S/C21H31N9O3/c22-6-3-9-29(10-4-8-25-15-5-1-2-7-24-15)11-14-17(31)18(32)21(33-14)30-13-28-16-19(23)26-12-27-20(16)30/h1-2,5,7,12-14,17-18,21,31-32H,3-4,6,8-11,22H2,(H,24,25)(H2,23,26,27)/t14-,17-,18-,21-/m1/s1
定義日:2019-07-04
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyridin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
KY8
KY8
表記:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
組成式:C20 H30 N10 O3
SMILES:NCCCN(CCCNc1ncccn1)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34
InChi:InChI=1S/C20H30N10O3/c21-4-1-8-29(9-3-7-25-20-23-5-2-6-24-20)10-13-15(31)16(32)19(33-13)30-12-28-14-17(22)26-11-27-18(14)30/h2,5-6,11-13,15-16,19,31-32H,1,3-4,7-10,21H2,(H2,22,26,27)(H,23,24,25)/t13-,15-,16-,19-/m1/s1
定義日:2019-07-04
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-azanylpropyl-[3-(pyrimidin-2-ylamino)propyl]amino]methyl]oxolane-3,4-diol
KYB
KYB
表記:1-[5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]pentyl]guanidine
組成式:C19 H34 N10 O3
SMILES:NCCCN(CCCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C19H34N10O3/c20-5-4-8-28(7-3-1-2-6-24-19(22)23)9-12-14(30)15(31)18(32-12)29-11-27-13-16(21)25-10-26-17(13)29/h10-12,14-15,18,30-31H,1-9,20H2,(H2,21,25,26)(H4,22,23,24)/t12-,14-,15-,18-/m1/s1
定義日:2019-07-04
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:1-[5-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]pentyl]guanidine
KYE
KYE
表記:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(5-carbamimidamidopentyl)amino]-2-azanyl-butanoic acid
組成式:C20 H34 N10 O5
SMILES:N[CH](CCN(CCCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
InChi:InChI=1S/C20H34N10O5/c21-11(19(33)34)4-7-29(6-3-1-2-5-25-20(23)24)8-12-14(31)15(32)18(35-12)30-10-28-13-16(22)26-9-27-17(13)30/h9-12,14-15,18,31-32H,1-8,21H2,(H,33,34)(H2,22,26,27)(H4,23,24,25)/t11-,12+,14+,15+,18+/m0/s1
定義日:2019-07-04
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:(2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(5-carbamimidamidopentyl)amino]-2-azanyl-butanoic acid
KYH
KYH
表記:1-[4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]butyl]guanidine
組成式:C18 H32 N10 O3
SMILES:NCCCN(CCCCNC(N)=N)C[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C18H32N10O3/c19-4-3-7-27(6-2-1-5-23-18(21)22)8-11-13(29)14(30)17(31-11)28-10-26-12-15(20)24-9-25-16(12)28/h9-11,13-14,17,29-30H,1-8,19H2,(H2,20,24,25)(H4,21,22,23)/t11-,13-,14-,17-/m1/s1
定義日:2019-07-04
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:1-[4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azanylpropyl)amino]butyl]guanidine
N6Z
N6Z
表記:~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
組成式:C27 H29 F2 N5 O3
SMILES:CCC(=O)N(C)CCOc1c(N)ncnc1c2cc(F)cc(NC(=O)c3ccc(cc3F)C4CC4)c2C
InChi:InChI=1S/C27H29F2N5O3/c1-4-23(35)34(3)9-10-37-25-24(31-14-32-26(25)30)20-12-18(28)13-22(15(20)2)33-27(36)19-8-7-17(11-21(19)29)16-5-6-16/h7-8,11-14,16H,4-6,9-10H2,1-3H3,(H,33,36)(H2,30,31,32)
定義日:2019-11-14
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:~{N}-[3-[6-azanyl-5-[2-[methyl(propanoyl)amino]ethoxy]pyrimidin-4-yl]-5-fluoranyl-2-methyl-phenyl]-4-cyclopropyl-2-fluoranyl-benzamide
LKY
LKY
表記:3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide
組成式:C27 H31 F N4 O2
SMILES:c1(c(cc(cc1CN2CC(C)N(CC2)C(C3CCCC3)=O)F)NC(=O)c4cc(ccc4)C#N)C
InChi:InChI=1S/C27H31FN4O2/c1-18-16-31(10-11-32(18)27(34)21-7-3-4-8-21)17-23-13-24(28)14-25(19(23)2)30-26(33)22-9-5-6-20(12-22)15-29/h5-6,9,12-14,18,21H,3-4,7-8,10-11,16-17H2,1-2H3,(H,30,33)/t18-/m0/s1
定義日:2019-02-28
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:3-cyano-N-(3-{[(3S)-4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl}-5-fluoro-2-methylphenyl)benzamide
LMV
LMV
表記:(2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
組成式:C24 H28 Cl2 N2 O4 S
SMILES:CC(C)C[S](=O)(=O)NC(=O)c1ccc2O[CH](CN(CC3CCC3)c2c1)c4ccc(Cl)cc4Cl
InChi:InChI=1S/C24H28Cl2N2O4S/c1-15(2)14-33(30,31)27-24(29)17-6-9-22-21(10-17)28(12-16-4-3-5-16)13-23(32-22)19-8-7-18(25)11-20(19)26/h6-11,15-16,23H,3-5,12-14H2,1-2H3,(H,27,29)/t23-/m1/s1
定義日:2019-03-04
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:(2~{S})-4-(cyclobutylmethyl)-2-(2,4-dichlorophenyl)-~{N}-(2-methylpropylsulfonyl)-2,3-dihydro-1,4-benzoxazine-6-carboxamide
M1Q
M1Q
表記:5,6,7,8-tetrahydro-4~{a}~{H}-quinazoline-2,4-dione
組成式:C8 H10 N2 O2
SMILES:O=C1NC(=O)[CH]2CCCCC2=N1
InChi:InChI=1S/C8H10N2O2/c11-7-5-3-1-2-4-6(5)9-8(12)10-7/h5H,1-4H2,(H,10,11,12)/t5-/m0/s1
定義日:2019-10-02
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:5,6,7,8-tetrahydro-4~{a}~{H}-quinazoline-2,4-dione
M3E
M3E
表記:6-phenyl-1~{H}-pyrimidine-2,4-dione
組成式:C10 H8 N2 O2
SMILES:O=C1NC(=O)C=C(N1)c2ccccc2
InChi:InChI=1S/C10H8N2O2/c13-9-6-8(11-10(14)12-9)7-4-2-1-3-5-7/h1-6H,(H2,11,12,13,14)
定義日:2019-10-02
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:6-phenyl-1~{H}-pyrimidine-2,4-dione
M3H
M3H
表記:2-phenyl-4,5-dihydro-1~{H}-imidazole
組成式:C9 H10 N2
SMILES:C1CN=C(N1)c2ccccc2
InChi:InChI=1S/C9H10N2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2,(H,10,11)
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:2-phenyl-4,5-dihydro-1~{H}-imidazole
M45
M45
表記:~{N}-[(2~{S})-pyrrolidin-2-yl]-1~{H}-1,2,4-triazol-5-amine
組成式:C6 H11 N5
SMILES:C1CN[CH](C1)Nc2[nH]ncn2
InChi:InChI=1S/C6H11N5/c1-2-5(7-3-1)10-6-8-4-9-11-6/h4-5,7H,1-3H2,(H2,8,9,10,11)/t5-/m0/s1
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:~{N}-[(2~{S})-pyrrolidin-2-yl]-1~{H}-1,2,4-triazol-5-amine
M4B
M4B
表記:6-methyl-5-nitro-4-phenyl-1~{H}-pyrimidin-2-one
組成式:C11 H9 N3 O3
SMILES:CC1=C(C(=NC(=O)N1)c2ccccc2)[N+]([O-])=O
InChi:InChI=1S/C11H9N3O3/c1-7-10(14(16)17)9(13-11(15)12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,12,13,15)
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:6-methyl-5-nitro-4-phenyl-1~{H}-pyrimidin-2-one
M58
M58
表記:(~{R})-azanyl(pyridin-3-yl)methanethiol
組成式:C6 H8 N2 S
SMILES:N[CH](S)c1cccnc1
InChi:InChI=1S/C6H8N2S/c7-6(9)5-2-1-3-8-4-5/h1-4,6,9H,7H2/t6-/m1/s1
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:(~{R})-azanyl(pyridin-3-yl)methanethiol
M5E
M5E
表記:(~{S})-phenyl-[(2~{S})-pyrrolidin-2-yl]methanol
組成式:C11 H15 N O
SMILES:O[CH]([CH]1CCCN1)c2ccccc2
InChi:InChI=1S/C11H15NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-3,5-6,10-13H,4,7-8H2/t10-,11-/m0/s1
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:(~{S})-phenyl-[(2~{S})-pyrrolidin-2-yl]methanol
M5H
M5H
表記:3-imidazolidin-2-yl-2~{H}-indazole
組成式:C10 H12 N4
SMILES:C1CNC(N1)c2[nH]nc3ccccc23
InChi:InChI=1S/C10H12N4/c1-2-4-8-7(3-1)9(14-13-8)10-11-5-6-12-10/h1-4,10-12H,5-6H2,(H,13,14)
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:3-imidazolidin-2-yl-2~{H}-indazole
M5N
M5N
表記:4-propan-2-yl-5,6,7,8-tetrahydro-4~{a}~{H}-quinazolin-2-one
組成式:C11 H16 N2 O
SMILES:CC(C)C1=NC(=O)N=C2CCCC[CH]12
InChi:InChI=1S/C11H16N2O/c1-7(2)10-8-5-3-4-6-9(8)12-11(14)13-10/h7-8H,3-6H2,1-2H3/t8-/m0/s1
定義日:2019-10-03
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:4-propan-2-yl-5,6,7,8-tetrahydro-4~{a}~{H}-quinazolin-2-one
EXU
EXU
表記:1,3,7-trimethyl-9H-purine-2,6,8-trione
組成式:C8 H10 N4 O3
SMILES:CN1C(=O)N(C)C2=C(N(C)C(=O)N2)C1=O
InChi:InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)
定義日:2020-02-18
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:1,3,7-trimethyl-9~{H}-purine-2,6,8-trione

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