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EN6
EN6
表記:N-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
組成式:C24 H22 F3 N3 O3 S
SMILES:Cc1nn(c(CO)c1C(=O)NCCO)c2cccc3cc(Cc4cccc(c4)C(F)(F)F)sc23
InChi:InChI=1S/C24H22F3N3O3S/c1-14-21(23(33)28-8-9-31)20(13-32)30(29-14)19-7-3-5-16-12-18(34-22(16)19)11-15-4-2-6-17(10-15)24(25,26)27/h2-7,10,12,31-32H,8-9,11,13H2,1H3,(H,28,33)
定義日:2020-01-16
最終更新日:2020-02-21
公開日:2020-02-26
識別子（ID）:~{N}-(2-hydroxyethyl)-5-(hydroxymethyl)-3-methyl-1-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyrazole-4-carboxamide
K3E
K3E
表記:(2~{R},3~{S},4~{R},5~{R})-2-(aminomethyl)-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]oxolane-3,4-diol
組成式:C23 H27 N11 O7
SMILES:NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:InChI=1S/C23H27N11O7/c24-4-9-14(35)17(38)23(40-9)34-11(32-13-19(26)28-7-30-21(13)34)2-1-3-39-5-10-15(36)16(37)22(41-10)33-8-31-12-18(25)27-6-29-20(12)33/h6-10,14-17,22-23,35-38H,3-5,24H2,(H2,25,27,29)(H2,26,28,30)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1
定義日:2019-04-16
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:(2~{R},3~{S},4~{R},5~{R})-2-(aminomethyl)-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]oxolane-3,4-diol
K3H
K3H
表記:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
組成式:C24 H29 N11 O7
SMILES:CN(CC#Cc1nc2c(N)ncnc2n1[CH]3O[CH](CO)[CH](O)[CH]3O)C[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:InChI=1S/C24H29N11O7/c1-33(5-10-15(37)17(39)23(41-10)34-9-31-13-19(25)27-7-29-21(13)34)4-2-3-12-32-14-20(26)28-8-30-22(14)35(12)24-18(40)16(38)11(6-36)42-24/h7-11,15-18,23-24,36-40H,4-6H2,1H3,(H2,25,27,29)(H2,26,28,30)/t10-,11-,15-,16-,17-,18-,23-,24-/m1/s1
定義日:2019-04-16
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-[[3-[6-azanyl-9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-8-yl]prop-2-ynyl-methyl-amino]methyl]oxolane-3,4-diol
K3K
K3K
表記:(2~{R},3~{R},4~{S},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
組成式:C23 H26 N10 O8
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](COCC#Cc4nc5c(N)ncnc5n4[CH]6O[CH](CO)[CH](O)[CH]6O)[CH](O)[CH]3O
InChi:InChI=1S/C23H26N10O8/c24-18-12-20(28-6-26-18)32(8-30-12)22-16(37)15(36)10(41-22)5-39-3-1-2-11-31-13-19(25)27-7-29-21(13)33(11)23-17(38)14(35)9(4-34)40-23/h6-10,14-17,22-23,34-38H,3-5H2,(H2,24,26,28)(H2,25,27,29)/t9-,10-,14-,15-,16-,17-,22-,23-/m1/s1
定義日:2019-04-16
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:(2~{R},3~{R},4~{S},5~{R})-2-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
JPH
JPH
表記:2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one
組成式:C17 H17 N5 O3
SMILES:CC1=CC(=O)N=C(CCn2cc(nn2)c3ccc4OCCOc4c3)N1
InChi:InChI=1S/C17H17N5O3/c1-11-8-17(23)19-16(18-11)4-5-22-10-13(20-21-22)12-2-3-14-15(9-12)25-7-6-24-14/h2-3,8-10H,4-7H2,1H3,(H,18,19,23)
定義日:2019-03-14
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:2-[2-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3-triazol-1-yl]ethyl]-6-methyl-1~{H}-pyrimidin-4-one
JPK
JPK
表記:2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide
組成式:C21 H24 N4 O3
SMILES:Cc1cccc(CC(=O)NCc2cc(O)n3nc(cc3n2)C4CCOCC4)c1
InChi:InChI=1S/C21H24N4O3/c1-14-3-2-4-15(9-14)10-20(26)22-13-17-11-21(27)25-19(23-17)12-18(24-25)16-5-7-28-8-6-16/h2-4,9,11-12,16,27H,5-8,10,13H2,1H3,(H,22,26)
定義日:2019-03-15
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:2-(3-methylphenyl)-~{N}-[[2-(oxan-4-yl)-7-oxidanyl-pyrazolo[1,5-a]pyrimidin-5-yl]methyl]ethanamide
NUQ
NUQ
表記:5-[5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-1-methyl-pyridin-2-one
組成式:C15 H12 F N3 O
SMILES:CN1C=C(C=CC1=O)c2nc[nH]c2c3ccc(F)cc3
InChi:InChI=1S/C15H12FN3O/c1-19-8-11(4-7-13(19)20)15-14(17-9-18-15)10-2-5-12(16)6-3-10/h2-9H,1H3,(H,17,18)
定義日:2019-12-16
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:5-[5-(4-fluorophenyl)-1~{H}-imidazol-4-yl]-1-methyl-pyridin-2-one
1G3
1G3
表記:(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine
組成式:C12 H20 N2 O2 S
SMILES:O=S(=O)(C)CCC(N)Cc1ccc(cc1)CN
InChi:InChI=1S/C12H20N2O2S/c1-17(15,16)7-6-12(14)8-10-2-4-11(9-13)5-3-10/h2-5,12H,6-9,13-14H2,1H3/t12-/m1/s1
定義日:2013-01-22
最終更新日:2020-02-14
公開日:2013-01-25
識別子（ID）:(2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine
NYW
NYW
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
組成式:C11 H18 N6 O9 P2
SMILES:Nc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c2n1
InChi:InChI=1S/C11H18N6O9P2/c12-8-5-9(16-11(13)15-8)17(2-14-5)10-7(19)6(18)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,18-19H,1,3H2,(H,23,24)(H2,20,21,22)(H4,12,13,15,16)/t4-,6-,7-,10-/m1/s1
定義日:2020-01-13
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(azanyl)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
NYZ
NYZ
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
組成式:C11 H17 N5 O10 P2
SMILES:NC1=NC(=O)Nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C11H17N5O10P2/c12-8-5-9(15-11(19)14-8)16(2-13-5)10-7(18)6(17)4(26-10)1-25-28(23,24)3-27(20,21)22/h2,4,6-7,10,17-18H,1,3H2,(H,23,24)(H2,20,21,22)(H3,12,14,15,19)/t4-,6-,7-,10-/m1/s1
定義日:2020-01-13
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-oxidanylidene-3~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
JXE
JXE
表記:8-bromanyl-9-(4-bromanylbutyl)purin-6-amine
組成式:C9 H11 Br2 N5
SMILES:Nc1ncnc2n(CCCCBr)c(Br)nc12
InChi:InChI=1S/C9H11Br2N5/c10-3-1-2-4-16-8-6(15-9(16)11)7(12)13-5-14-8/h5H,1-4H2,(H2,12,13,14)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:8-bromanyl-9-(4-bromanylbutyl)purin-6-amine
JXH
JXH
表記:8-bromanyl-9-[(2~{R})-oxan-2-yl]purin-6-amine
組成式:C10 H12 Br N5 O
SMILES:Nc1ncnc2n([CH]3CCCCO3)c(Br)nc12
InChi:InChI=1S/C10H12BrN5O/c11-10-15-7-8(12)13-5-14-9(7)16(10)6-3-1-2-4-17-6/h5-6H,1-4H2,(H2,12,13,14)/t6-/m1/s1
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:8-bromanyl-9-[(2~{R})-oxan-2-yl]purin-6-amine
JXK
JXK
表記:9-(3-azanylpropyl)-8-bromanyl-purin-6-amine
組成式:C8 H11 Br N6
SMILES:NCCCn1c(Br)nc2c(N)ncnc12
InChi:InChI=1S/C8H11BrN6/c9-8-14-5-6(11)12-4-13-7(5)15(8)3-1-2-10/h4H,1-3,10H2,(H2,11,12,13)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-(3-azanylpropyl)-8-bromanyl-purin-6-amine
O02
O02
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
組成式:C11 H19 N7 O9 P2
SMILES:NNc1nc(N)c2ncn([CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)c2n1
InChi:InChI=1S/C11H19N7O9P2/c12-8-5-9(16-11(15-8)17-13)18(2-14-5)10-7(20)6(19)4(27-10)1-26-29(24,25)3-28(21,22)23/h2,4,6-7,10,19-20H,1,3,13H2,(H,24,25)(H2,21,22,23)(H3,12,15,16,17)/t4-,6-,7-,10-/m1/s1
定義日:2020-01-13
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-diazanyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
JXN
JXN
表記:8-bromanyl-9-ethyl-purin-6-amine
組成式:C7 H8 Br N5
SMILES:CCn1c(Br)nc2c(N)ncnc12
InChi:InChI=1S/C7H8BrN5/c1-2-13-6-4(12-7(13)8)5(9)10-3-11-6/h3H,2H2,1H3,(H2,9,10,11)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:8-bromanyl-9-ethyl-purin-6-amine
O05
O05
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
組成式:C15 H26 N7 O9 P2
SMILES:Nc1nc(nc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]3O)N4CC[NH2+]CC4
InChi:InChI=1S/C15H25N7O9P2/c16-12-9-13(20-15(19-12)21-3-1-17-2-4-21)22(6-18-9)14-11(24)10(23)8(31-14)5-30-33(28,29)7-32(25,26)27/h6,8,10-11,14,17,23-24H,1-5,7H2,(H,28,29)(H2,16,19,20)(H2,25,26,27)/p+1/t8-,10-,11-,14-/m1/s1
定義日:2020-01-13
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-piperazin-4-ium-1-yl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]methylphosphonic acid
JXQ
JXQ
表記:9-hex-5-ynylpurin-6-amine
組成式:C11 H13 N5
SMILES:Nc1ncnc2n(CCCCC#C)cnc12
InChi:InChI=1S/C11H13N5/c1-2-3-4-5-6-16-8-15-9-10(12)13-7-14-11(9)16/h1,7-8H,3-6H2,(H2,12,13,14)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-hex-5-ynylpurin-6-amine
JXT
JXT
表記:8-bromanyl-9-pent-4-ynyl-purin-6-amine
組成式:C10 H10 Br N5
SMILES:Nc1ncnc2n(CCCC#C)c(Br)nc12
InChi:InChI=1S/C10H10BrN5/c1-2-3-4-5-16-9-7(15-10(16)11)8(12)13-6-14-9/h1,6H,3-5H2,(H2,12,13,14)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:8-bromanyl-9-pent-4-ynyl-purin-6-amine
JXW
JXW
表記:9-(2-chloroethyl)-8-methyl-purin-6-amine
組成式:C8 H10 Cl N5
SMILES:Cc1nc2c(N)ncnc2n1CCCl
InChi:InChI=1S/C8H10ClN5/c1-5-13-6-7(10)11-4-12-8(6)14(5)3-2-9/h4H,2-3H2,1H3,(H2,10,11,12)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-(2-chloroethyl)-8-methyl-purin-6-amine
JXZ
JXZ
表記:2-(6-azanyl-8-methyl-purin-9-yl)ethanol
組成式:C8 H11 N5 O
SMILES:Cc1nc2c(N)ncnc2n1CCO
InChi:InChI=1S/C8H11N5O/c1-5-12-6-7(9)10-4-11-8(6)13(5)2-3-14/h4,14H,2-3H2,1H3,(H2,9,10,11)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:2-(6-azanyl-8-methyl-purin-9-yl)ethanol
JY2
JY2
表記:8-methyl-9-pent-4-ynyl-purin-6-amine
組成式:C11 H13 N5
SMILES:Cc1nc2c(N)ncnc2n1CCCC#C
InChi:InChI=1S/C11H13N5/c1-3-4-5-6-16-8(2)15-9-10(12)13-7-14-11(9)16/h1,7H,4-6H2,2H3,(H2,12,13,14)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:8-methyl-9-pent-4-ynyl-purin-6-amine
JY5
JY5
表記:3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol
組成式:C13 H15 N5 O2
SMILES:Nc1ncnc2n([CH]3CCCCO3)c(nc12)C#CCO
InChi:InChI=1S/C13H15N5O2/c14-12-11-13(16-8-15-12)18(9(17-11)4-3-6-19)10-5-1-2-7-20-10/h8,10,19H,1-2,5-7H2,(H2,14,15,16)/t10-/m1/s1
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:3-[6-azanyl-9-[(2~{R})-oxan-2-yl]purin-8-yl]prop-2-yn-1-ol
JY8
JY8
表記:9-ethyl-8-methyl-purin-6-amine
組成式:C8 H11 N5
SMILES:CCn1c(C)nc2c(N)ncnc12
InChi:InChI=1S/C8H11N5/c1-3-13-5(2)12-6-7(9)10-4-11-8(6)13/h4H,3H2,1-2H3,(H2,9,10,11)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-ethyl-8-methyl-purin-6-amine
JYB
JYB
表記:9-ethyl-8-ethynyl-purin-6-amine
組成式:C9 H9 N5
SMILES:CCn1c(nc2c(N)ncnc12)C#C
InChi:InChI=1S/C9H9N5/c1-3-6-13-7-8(10)11-5-12-9(7)14(6)4-2/h1,5H,4H2,2H3,(H2,10,11,12)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-ethyl-8-ethynyl-purin-6-amine
JYE
JYE
表記:9-(3-azidopropyl)-8-bromanyl-purin-6-amine
組成式:C8 H9 Br N8
SMILES:Nc1ncnc2n(CCCN=[N+]=[N-])c(Br)nc12
InChi:InChI=1S/C8H9BrN8/c9-8-15-5-6(10)12-4-13-7(5)17(8)3-1-2-14-16-11/h4H,1-3H2,(H2,10,12,13)
定義日:2019-04-11
最終更新日:2020-02-14
公開日:2020-02-19
識別子（ID）:9-(3-azidopropyl)-8-bromanyl-purin-6-amine

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