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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
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
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
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
QCG
QCG
表記:(2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
組成式:C29 H30 F N3 O4
SMILES:c2(c1c(OCCC1)c(F)cc2c5c(c(C)nc4cc(c3ccccc3)nn45)C(C(O)=O)OC(C)(C)C)C
InChi:InChI=1S/C29H30FN3O4/c1-16-19-12-9-13-36-26(19)21(30)14-20(16)25-24(27(28(34)35)37-29(3,4)5)17(2)31-23-15-22(32-33(23)25)18-10-7-6-8-11-18/h6-8,10-11,14-15,27H,9,12-13H2,1-5H3,(H,34,35)/t27-/m0/s1
定義日:2019-10-14
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:(2S)-tert-butoxy[7-(8-fluoro-5-methyl-3,4-dihydro-2H-1-benzopyran-6-yl)-5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl]acetic acid
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
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
97T
97T
表記:2-(1,2-oxazol-5-yl)phenol
組成式:C9 H7 N O2
SMILES:Oc1ccccc1c2oncc2
InChi:InChI=1S/C9H7NO2/c11-8-4-2-1-3-7(8)9-5-6-10-12-9/h1-6,11H
定義日:2017-04-28
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:2-(1,2-oxazol-5-yl)phenol
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
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
MVK
MVK
表記:4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
組成式:C23 H26 N2 O2
SMILES:Cc1cc(C)c2[nH]ccc2c1CN3CCCC[CH]3c4ccc(cc4)C(O)=O
InChi:InChI=1S/C23H26N2O2/c1-15-13-16(2)22-19(10-11-24-22)20(15)14-25-12-4-3-5-21(25)17-6-8-18(9-7-17)23(26)27/h6-11,13,21,24H,3-5,12,14H2,1-2H3,(H,26,27)/t21-/m0/s1
定義日:2019-10-25
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:4-[(2~{S})-1-[(5,7-dimethyl-1~{H}-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
MVQ
MVQ
表記:(2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide
組成式:C23 H27 N5 O3 S
SMILES:CN1C(=O)c2nc(sc2N=C1C3CCOCC3)N4CCC[CH]4C(=O)NCc5ccccc5
InChi:InChI=1S/C23H27N5O3S/c1-27-19(16-9-12-31-13-10-16)26-21-18(22(27)30)25-23(32-21)28-11-5-8-17(28)20(29)24-14-15-6-3-2-4-7-15/h2-4,6-7,16-17H,5,8-14H2,1H3,(H,24,29)/t17-/m1/s1
定義日:2019-10-25
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:(2~{R})-1-[6-methyl-5-(oxan-4-yl)-7-oxidanylidene-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-~{N}-(phenylmethyl)pyrrolidine-2-carboxamide
MVT
MVT
表記:3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
組成式:C19 H18 F3 N3 O2 S2
SMILES:CC(C)[CH](Cc1sc(N[S](=O)(=O)c2cc(F)cc(F)c2)nn1)c3cccc(F)c3
InChi:InChI=1S/C19H18F3N3O2S2/c1-11(2)17(12-4-3-5-13(20)6-12)10-18-23-24-19(28-18)25-29(26,27)16-8-14(21)7-15(22)9-16/h3-9,11,17H,10H2,1-2H3,(H,24,25)/t17-/m1/s1
定義日:2019-10-25
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:3,5-bis(fluoranyl)-~{N}-[5-[(2~{R})-2-(3-fluorophenyl)-3-methyl-butyl]-1,3,4-thiadiazol-2-yl]benzenesulfonamide
MVW
MVW
表記:5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole
組成式:C22 H26 N2
SMILES:Cc1cc(C)c2[nH]ccc2c1CN3CCCC[CH]3c4ccccc4
InChi:InChI=1S/C22H26N2/c1-16-14-17(2)22-19(11-12-23-22)20(16)15-24-13-7-6-10-21(24)18-8-4-3-5-9-18/h3-5,8-9,11-12,14,21,23H,6-7,10,13,15H2,1-2H3/t21-/m0/s1
定義日:2019-10-25
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:5,7-dimethyl-4-[[(2~{S})-2-phenylpiperidin-1-yl]methyl]-1~{H}-indole
MVZ
MVZ
表記:5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine
組成式:C12 H10 Br Cl N4
SMILES:Cc1cc(Br)c(Nc2[nH]ccn2)c3c(Cl)c[nH]c13
InChi:InChI=1S/C12H10BrClN4/c1-6-4-7(13)11(18-12-15-2-3-16-12)9-8(14)5-17-10(6)9/h2-5,17H,1H3,(H2,15,16,18)
定義日:2019-10-25
最終更新日:2020-02-28
公開日:2020-03-04
識別子（ID）:5-bromanyl-3-chloranyl-~{N}-(1~{H}-imidazol-2-yl)-7-methyl-1~{H}-indol-4-amine

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