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A1AM9
A1AM9
表記:(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
組成式:C11 H12 F N O2
SMILES:CN1CCC(Oc2cc(F)ccc2)C1=O
InChi:InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3/t10-/m1/s1
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
A1AMY
A1AMY
表記:N-[(2-fluorophenyl)methyl]oxan-4-amine
組成式:C12 H16 F N O
SMILES:Fc1ccccc1CNC1CCOCC1
InChi:InChI=1S/C12H16FNO/c13-12-4-2-1-3-10(12)9-14-11-5-7-15-8-6-11/h1-4,11,14H,5-9H2
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-[(2-fluorophenyl)methyl]oxan-4-amine
A1AMZ
A1AMZ
表記:(4R)-imidazo[1,2-b]pyridazine-3-sulfonamide
組成式:C6 H6 N4 O2 S
SMILES:NS(=O)(=O)c1cnc2cccnn12
InChi:InChI=1S/C6H6N4O2S/c7-13(11,12)6-4-8-5-2-1-3-9-10(5)6/h1-4H,(H2,7,11,12)
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(4R)-imidazo[1,2-b]pyridazine-3-sulfonamide
A1ANA
A1ANA
表記:4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
組成式:C9 H14 N4 O
SMILES:Nc1cn(C)nc1C(=O)NC1CCC1
InChi:InChI=1S/C9H14N4O/c1-13-5-7(10)8(12-13)9(14)11-6-3-2-4-6/h5-6H,2-4,10H2,1H3,(H,11,14)
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
A1ANB
A1ANB
表記:2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
組成式:C11 H15 N O2
SMILES:O=C(Nc1c(C)cc(C)cc1C)CO
InChi:InChI=1S/C11H15NO2/c1-7-4-8(2)11(9(3)5-7)12-10(14)6-13/h4-5,13H,6H2,1-3H3,(H,12,14)
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
A1ANE
A1ANE
表記:5-phenyl-1,3,4-oxadiazol-2-ol
組成式:C8 H6 N2 O2
SMILES:Oc1nnc(o1)c1ccccc1
InChi:InChI=1S/C8H6N2O2/c11-8-10-9-7(12-8)6-4-2-1-3-5-6/h1-5H,(H,10,11)
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5-phenyl-1,3,4-oxadiazol-2-ol
A1ANF
A1ANF
表記:1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
組成式:C12 H14 Cl N O
SMILES:O=C(CN1CCCC1)c1ccccc1Cl
InChi:InChI=1S/C12H14ClNO/c13-11-6-2-1-5-10(11)12(15)9-14-7-3-4-8-14/h1-2,5-6H,3-4,7-9H2
定義日:2024-04-15
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
A1D64
A1D64
表記:(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid
組成式:C9 H12 N2 O2 S
SMILES:N[CH](CSc1ccc(N)cc1)C(O)=O
InChi:InChI=1S/C9H12N2O2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,10-11H2,(H,12,13)/t8-/m0/s1
別名:S-(4-aminophenyl)cysteine
定義日:2024-03-27
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid
YH8
YH8
表記:2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide
組成式:C32 H33 F3 N8 O5
SMILES:CCC1=C(N2CCN(CC2)C(=O)c3ncccc3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5C)C(F)(F)F)C6=CCOCC6
InChi:InChI=1S/C32H33F3N8O5/c1-3-23-27(40-11-13-41(14-12-40)29(46)26-24(44)5-4-10-36-26)30(47)43-31(38-28(39-43)20-8-15-48-16-9-20)42(23)18-25(45)37-22-7-6-21(17-19(22)2)32(33,34)35/h4-8,10,17,44H,3,9,11-16,18H2,1-2H3,(H,37,45)
定義日:2023-06-16
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide
YHC
YHC
表記:~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
組成式:C31 H31 Cl F3 N9 O5
SMILES:CCC1=C(N2CCN(CC2)C(=O)c3ncnc(C)c3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)C6=CCOCC6
InChi:InChI=1S/C31H31ClF3N9O5/c1-3-22-25(41-8-10-42(11-9-41)28(47)24-26(46)17(2)36-16-37-24)29(48)44-30(39-27(40-44)18-6-12-49-13-7-18)43(22)15-23(45)38-21-5-4-19(14-20(21)32)31(33,34)35/h4-6,14,16,46H,3,7-13,15H2,1-2H3,(H,38,45)
定義日:2023-06-16
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
A1H2Y
A1H2Y
表記:N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide
組成式:C23 H29 N7 O3
SMILES:COc1cc(Nc2nccc(n2)c3cc(n(C)n3)C(=O)N[CH](C)CN4CCC4)cc(OC)c1
InChi:InChI=1S/C23H29N7O3/c1-15(14-30-8-5-9-30)25-22(31)21-13-20(28-29(21)2)19-6-7-24-23(27-19)26-16-10-17(32-3)12-18(11-16)33-4/h6-7,10-13,15H,5,8-9,14H2,1-4H3,(H,25,31)(H,24,26,27)/t15-/m0/s1
別名:~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide
定義日:2024-01-24
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide
TT9
TT9
表記:[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate
組成式:C9 H15 N3 O11 P2 S
SMILES:NC1=NC(=O)N(C=C1)[CH]2S[C](CO)(O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
InChi:InChI=1S/C9H15N3O11P2S/c10-4-1-2-12(8(16)11-4)7-5(14)6(15)9(3-13,26-7)22-25(20,21)23-24(17,18)19/h1-2,5-7,13-15H,3H2,(H,20,21)(H2,10,11,16)(H2,17,18,19)/t5-,6+,7-,9+/m1/s1
定義日:2023-04-29
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate
TV0
TV0
表記:4-azanyl-1-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)thiolan-2-yl]pyrimidin-2-one
組成式:C9 H13 N3 O5 S
SMILES:NC1=NC(=O)N(C=C1)[CH]2S[C](O)(CO)[CH](O)[CH]2O
InChi:InChI=1S/C9H13N3O5S/c10-4-1-2-12(8(16)11-4)7-5(14)6(15)9(17,3-13)18-7/h1-2,5-7,13-15,17H,3H2,(H2,10,11,16)/t5-,6+,7-,9+/m1/s1
定義日:2023-04-29
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:4-azanyl-1-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)thiolan-2-yl]pyrimidin-2-one
TW3
TW3
表記:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate
組成式:C26 H42 N7 O17 P3 S
SMILES:CC(C)=CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23
InChi:InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20+,21-,25-/m0/s1
定義日:2023-05-09
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] 3-methylbut-2-enethioate
YRV
YRV
表記:S-[(3-methylphenyl)methyl]-L-cysteine
組成式:C11 H15 N O2 S
SMILES:O=C(O)C(N)CSCc1cccc(C)c1
InChi:InChI=1S/C11H15NO2S/c1-8-3-2-4-9(5-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1
定義日:2021-03-29
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:S-[(3-methylphenyl)methyl]-L-cysteine
YV6
YV6
表記:methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
組成式:C24 H36 N4 O6 S
SMILES:O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCCS)C(C)C
InChi:InChI=1S/C24H36N4O6S/c1-15(2)21(26-20(30)10-6-12-35)22(31)25-19(14-16-7-4-8-17(29)13-16)23(32)28-11-5-9-18(27-28)24(33)34-3/h4,7-8,13,15,18-19,21,27,29,35H,5-6,9-12,14H2,1-3H3,(H,25,31)(H,26,30)/t18-,19-,21-/m0/s1
定義日:2023-02-22
最終更新日:2024-04-19
公開日:2023-08-16
識別子（ID）:methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
Z50
Z50
表記:3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}-5-(4-methyl-1H-1,2,3-triazol-1-yl)phenyl)methyl]sulfanyl}propanoic acid
組成式:C16 H22 N4 O2 S2
SMILES:Cc1cn(nn1)c2cc(CSCCN)cc(CSCCC(O)=O)c2
InChi:InChI=1S/C16H22N4O2S2/c1-12-9-20(19-18-12)15-7-13(10-23-4-2-16(21)22)6-14(8-15)11-24-5-3-17/h6-9H,2-5,10-11,17H2,1H3,(H,21,22)
別名:3-[[3-(2-azanylethylsulfanylmethyl)-5-(4-methyl-1,2,3-triazol-1-yl)phenyl]methylsulfanyl]propanoic acid
定義日:2024-01-22
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:3-[[3-(2-azanylethylsulfanylmethyl)-5-(4-methyl-1,2,3-triazol-1-yl)phenyl]methylsulfanyl]propanoic acid
Z9J
Z9J
表記:3-{[(3-{[(2-aminoethyl)sulfanyl]methyl}phenyl)methyl]sulfanyl}propanoic acid
組成式:C13 H19 N O2 S2
SMILES:NCCSCc1cccc(CSCCC(O)=O)c1
InChi:InChI=1S/C13H19NO2S2/c14-5-7-18-10-12-3-1-2-11(8-12)9-17-6-4-13(15)16/h1-3,8H,4-7,9-10,14H2,(H,15,16)
別名:3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid
定義日:2024-01-22
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:3-[[3-(2-azanylethylsulfanylmethyl)phenyl]methylsulfanyl]propanoic acid
ZJU
ZJU
表記:N-SUCCINYL-ASPARTIC ACID
組成式:C8 H11 N O7
SMILES:OC(=O)CCC(=O)N[CH](CC(O)=O)C(O)=O
InChi:InChI=1S/C8H11NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1
別名:2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid
定義日:2024-01-22
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid
ZKO
ZKO
表記:N-SUCCINYL-GLUTAMINE
組成式:C9 H14 N2 O6
SMILES:NC(=O)CC[CH](NC(=O)CCC(O)=O)C(O)=O
InChi:InChI=1S/C9H14N2O6/c10-6(12)2-1-5(9(16)17)11-7(13)3-4-8(14)15/h5H,1-4H2,(H2,10,12)(H,11,13)(H,14,15)(H,16,17)/t5-/m0/s1
別名:5-azanyl-5-oxidanylidene-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]pentanoic acid
定義日:2024-01-22
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:5-azanyl-5-oxidanylidene-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]pentanoic acid
ZLF
ZLF
表記:S-(1-FLUORO-3,5-DIMETHYLBENZENE)-CYSTEINE
組成式:C11 H14 F N O2 S
SMILES:Cc1cc(F)cc(CSC[CH](N)C(O)=O)c1
InChi:InChI=1S/C11H14FNO2S/c1-7-2-8(4-9(12)3-7)5-16-6-10(13)11(14)15/h2-4,10H,5-6,13H2,1H3,(H,14,15)/t10-/m0/s1
別名:2-azanyl-3-[(3-fluoranyl-5-methyl-phenyl)methylsulfanyl]propanoic acid
定義日:2024-01-22
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:2-azanyl-3-[(3-fluoranyl-5-methyl-phenyl)methylsulfanyl]propanoic acid
ZQF
ZQF
表記:2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid
組成式:C38 H42 N4 O10 S2
SMILES:O=S(=O)(Nc1ccc(NC(=O)CCNC(=O)c2ccc(NS(=O)(=O)c3ccc(CCCC)cc3)c(c2)C(=O)O)cc1C(=O)O)c1ccc(CCCC)cc1
InChi:InChI=1S/C38H42N4O10S2/c1-3-5-7-25-9-15-29(16-10-25)53(49,50)41-33-19-13-27(23-31(33)37(45)46)36(44)39-22-21-35(43)40-28-14-20-34(32(24-28)38(47)48)42-54(51,52)30-17-11-26(12-18-30)8-6-4-2/h9-20,23-24,41-42H,3-8,21-22H2,1-2H3,(H,39,44)(H,40,43)(H,45,46)(H,47,48)
定義日:2023-03-20
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:2-[(4-butylbenzene-1-sulfonyl)amino]-5-[(3-{4-[(4-butylbenzene-1-sulfonyl)amino]-3-carboxyanilino}-3-oxopropyl)carbamoyl]benzoic acid
QU0
QU0
表記:N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide
組成式:C25 H34 N4 O4 S
SMILES:CN(C)c1nc(CC(O)C(Cc2ccccc2)NS(=O)(=O)c2ccc(cc2)C(C)(C)CC)on1
InChi:InChI=1S/C25H34N4O4S/c1-6-25(2,3)19-12-14-20(15-13-19)34(31,32)28-21(16-18-10-8-7-9-11-18)22(30)17-23-26-24(27-33-23)29(4)5/h7-15,21-22,28,30H,6,16-17H2,1-5H3/t21-,22-/m0/s1
定義日:2023-08-21
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:N-{(2S,3S)-4-[3-(dimethylamino)-1,2,4-oxadiazol-5-yl]-3-hydroxy-1-phenylbutan-2-yl}-4-(2-methylbutan-2-yl)benzene-1-sulfonamide
VI1
VI1
表記:(1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
組成式:C20 H27 N O5 S
SMILES:O=C(O)C1CCCCC1C(=O)Nc1sc2CCCCCCc2c1C(=O)OC
InChi:InChI=1S/C20H27NO5S/c1-26-20(25)16-14-10-4-2-3-5-11-15(14)27-18(16)21-17(22)12-8-6-7-9-13(12)19(23)24/h12-13H,2-11H2,1H3,(H,21,22)(H,23,24)/t12-,13-/m1/s1
定義日:2023-09-12
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:(1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
VY8
VY8
表記:1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea
組成式:C12 H19 N3 O S
SMILES:COc1ccccc1NC(=S)NCCN(C)C
InChi:InChI=1S/C12H19N3OS/c1-15(2)9-8-13-12(17)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H2,13,14,17)
定義日:2023-04-13
最終更新日:2024-04-19
公開日:2024-04-24
識別子（ID）:1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea

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件を2024-05-29に公開中

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