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A1AAX
A1AAX
Name:3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid
Formula:C30 H45 N7 O23 P4
SMILES:O=C(O)CCP(CCC(=O)O)(CCC(=O)O)C1C=CN(C=C1C(N)=O)C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2O)C(O)C1O
InChi:InChI=1S/C30H45N7O23P4/c31-26-21-28(34-12-33-26)37(13-35-21)30-25(59-62(48,49)50)23(45)16(58-30)11-56-64(53,54)60-63(51,52)55-10-15-22(44)24(46)29(57-15)36-5-1-17(14(9-36)27(32)47)61(6-2-18(38)39,7-3-19(40)41)8-4-20(42)43/h1,5,9,12-13,15-17,22-25,29-30,44-46,61H,2-4,6-8,10-11H2,(H2,32,47)(H,38,39)(H,40,41)(H,42,43)(H,51,52)(H,53,54)(H2,31,33,34)(H2,48,49,50)/t15-,16-,17-,22-,23-,24-,25-,29-,30-/m1/s1
Definition date:2024-01-02
Last modified:2024-04-19
Release date:2024-04-24
Identifier:3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid (non-preferred name)
TN0
TN0
Name:(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
Formula:C17 H14 N2 O3 S
SMILES:COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3ccccc3
InChi:InChI=1S/C17H14N2O3S/c1-22-14-8-7-11(9-13(14)20)10-15-16(21)19-17(23-15)18-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)/b15-10-
Definition date:2023-01-12
Last modified:2024-04-19
Release date:2024-04-24
Identifier:(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
A1AC8
A1AC8
Name:(3R)-1-benzylpiperidin-3-yl methyl (2R,3R,4R,5R,6S)-2,6-dimethyl-4-(3-nitrophenyl)piperidine-3,5-dicarboxylate
Formula:C28 H32 N3 O6
SMILES:O=[N+](O)c1cccc(c1)C1C(C(=O)OC)=C(C)NC(C)=C1C(=O)OC1CCCN(Cc2ccccc2)C1
InChi:InChI=1S/C28H31N3O6/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20/h4-7,9-12,15,23,26H,8,13-14,16-17H2,1-3H3,(H-,29,32,33,34,35)/p+1/t23-,26-/m1/s1
Definition date:2024-01-18
Last modified:2024-04-19
Release date:2024-04-24
Identifier:{3-[(4R)-3-({[(3R)-1-benzylpiperidin-3-yl]oxy}carbonyl)-5-(methoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl}(hydroxy)oxoammonium
A1AC9
A1AC9
Name:6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman
Formula:C38 H40 N2 O6
SMILES:COc1c(OC)cc2C=CN(C)C3Cc4ccc(OC)c(c4)Oc4ccc(cc4)CC4c5cc(Oc1c32)c(OC)cc5CCN4C
InChi:InChI=1S/C38H40N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)17-23-7-10-27(11-8-23)45-33-19-24(9-12-31(33)41-3)18-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,14,16,19-22,29-30H,13,15,17-18H2,1-6H3/t29-,30?/m0/s1
Definition date:2024-01-18
Last modified:2024-04-19
Release date:2024-04-24
Identifier:6,6',7,12-tetramethoxy-2,2'-dimethyl-1beta-3,4-didehydroberbaman
TNO
TNO
Name:(5~{Z})-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:C11 H9 N O4 S
SMILES:COc1cc(ccc1O)C=C2SC(=O)NC2=O
InChi:InChI=1S/C11H9NO4S/c1-16-8-4-6(2-3-7(8)13)5-9-10(14)12-11(15)17-9/h2-5,13H,1H3,(H,12,14,15)/b9-5-
Definition date:2023-01-12
Last modified:2024-04-19
Release date:2024-04-24
Identifier:(5~{Z})-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidine-2,4-dione
A1AHF
A1AHF
Name:N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide
Formula:C46 H89 N O8
SMILES:CCCCCCCCCCCCCCCC(=O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC
InChi:InChI=1S/C46H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h39,41,43-46,48,51-53H,3-38H2,1-2H3,(H,47,50)/t39-,41-,43+,44+,45+,46-/m0/s1
Definition date:2024-03-07
Last modified:2024-04-19
Release date:2024-04-24
Identifier:N-[(2S)-3-oxo-1-(beta-L-talopyranosyloxy)octadecan-2-yl]docosanamide
A1AHI
A1AHI
Name:3,5-dichloro-N-[(1-{[(4S)-2,2-dimethyloxan-4-yl]methyl}-4-fluoropiperidin-4-yl)methyl]benzamide
Formula:C21 H29 Cl2 F N2 O2
SMILES:Clc1cc(cc(Cl)c1)C(=O)NCC1(F)CCN(CC1)CC1CC(C)(C)OCC1
InChi:InChI=1S/C21H29Cl2FN2O2/c1-20(2)12-15(3-8-28-20)13-26-6-4-21(24,5-7-26)14-25-19(27)16-9-17(22)11-18(23)10-16/h9-11,15H,3-8,12-14H2,1-2H3,(H,25,27)/t15-/m0/s1
Definition date:2024-03-08
Last modified:2024-04-19
Release date:2024-04-24
Identifier:3,5-dichloro-N-[(1-{[(4S)-2,2-dimethyloxan-4-yl]methyl}-4-fluoropiperidin-4-yl)methyl]benzamide
A1AHJ
A1AHJ
Name:3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide
Formula:C19 H26 Cl2 N2 O
SMILES:Clc1cc(cc(Cl)c1)C(=O)NCC1C2CN(CCC(C)(C)C)CC21
InChi:InChI=1S/C19H26Cl2N2O/c1-19(2,3)4-5-23-10-16-15(17(16)11-23)9-22-18(24)12-6-13(20)8-14(21)7-12/h6-8,15-17H,4-5,9-11H2,1-3H3,(H,22,24)/t15-,16-,17+
Definition date:2024-03-08
Last modified:2024-04-19
Release date:2024-04-24
Identifier:3,5-dichloro-N-{[(1R,5S,6r)-3-(3,3-dimethylbutyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl}benzamide
A1AHK
A1AHK
Name:N-{1-[(5-cyanopyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide
Formula:C22 H18 F3 N5 O
SMILES:FC(F)(F)C1(CC1)c1ccc(cc1)CC(=O)Nc1ccn(Cc2ncc(C#N)cc2)n1
InChi:InChI=1S/C22H18F3N5O/c23-22(24,25)21(8-9-21)17-4-1-15(2-5-17)11-20(31)28-19-7-10-30(29-19)14-18-6-3-16(12-26)13-27-18/h1-7,10,13H,8-9,11,14H2,(H,28,29,31)
Definition date:2024-03-08
Last modified:2024-04-19
Release date:2024-04-24
Identifier:N-{1-[(5-cyanopyridin-2-yl)methyl]-1H-pyrazol-3-yl}-2-{4-[1-(trifluoromethyl)cyclopropyl]phenyl}acetamide
TO6
TO6
Name:5-azanyl-3-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-3~{H}-pyrazole-4-carbonitrile
Formula:C14 H11 N5 O2
SMILES:COc1cc(ccc1O)C=C(C#N)c2[nH]nc(N)c2C#N
InChi:InChI=1S/C14H11N5O2/c1-21-12-5-8(2-3-11(12)20)4-9(6-15)13-10(7-16)14(17)19-18-13/h2-5,20H,1H3,(H3,17,18,19)/b9-4+
Definition date:2023-01-12
Last modified:2024-04-19
Release date:2024-04-24
Identifier:3-azanyl-5-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1~{H}-pyrazole-4-carbonitrile
A1AM8
A1AM8
Name:methyl 3-aminopyridine-4-carboxylate
Formula:C7 H8 N2 O2
SMILES:Nc1cnccc1C(=O)OC
InChi:InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-9-4-6(5)8/h2-4H,8H2,1H3
Definition date:2024-04-15
Last modified:2024-04-19
Release date:2024-04-24
Identifier:methyl 3-aminopyridine-4-carboxylate
A1AM9
A1AM9
Name:(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
Formula: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
Definition date:2024-04-15
Last modified:2024-04-19
Release date:2024-04-24
Identifier:(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
A1AMY
A1AMY
Name:N-[(2-fluorophenyl)methyl]oxan-4-amine
Formula: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
Definition date:2024-04-15
Last modified:2024-04-19
Release date:2024-04-24
Identifier:N-[(2-fluorophenyl)methyl]oxan-4-amine
A1AMZ
A1AMZ
Name:(4R)-imidazo[1,2-b]pyridazine-3-sulfonamide
Formula: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)
Definition date:2024-04-15
Last modified:2024-04-19
Release date:2024-04-24
Identifier:(4R)-imidazo[1,2-b]pyridazine-3-sulfonamide
A1ANA
A1ANA
Name:4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
Formula: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)
Definition date:2024-04-15
Last modified:2024-04-19
Release date:2024-04-24
Identifier:4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
A1ANB
A1ANB
Name:2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
Formula: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)
Definition date:2024-04-15
Last modified:2024-04-19
Release date:2024-04-24
Identifier:2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
A1ANE
A1ANE
Name:5-phenyl-1,3,4-oxadiazol-2-ol
Formula: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)
Definition date:2024-04-15
Last modified:2024-04-19
Release date:2024-04-24
Identifier:5-phenyl-1,3,4-oxadiazol-2-ol
A1ANF
A1ANF
Name:1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
Formula: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
Definition date:2024-04-15
Last modified:2024-04-19
Release date:2024-04-24
Identifier:1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
A1D64
A1D64
Name:(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid
Formula: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
Synonyms:S-(4-aminophenyl)cysteine
Definition date:2024-03-27
Last modified:2024-04-19
Release date:2024-04-24
Identifier:(2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid
A1H2Y
A1H2Y
Name:N-[(2S)-1-(azetidin-1-yl)propan-2-yl]-3-{2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl}-1-methyl-1H-pyrazole-5-carboxamide
Formula: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
Synonyms:~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide
Definition date:2024-01-24
Last modified:2024-04-19
Release date:2024-04-24
Identifier:~{N}-[(2~{S})-1-(azetidin-1-yl)propan-2-yl]-5-[2-[(3,5-dimethoxyphenyl)amino]pyrimidin-4-yl]-2-methyl-pyrazole-3-carboxamide
TQR
TQR
Name:4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one
Formula:C9 H13 N3 O4 S
SMILES:NC1=NC(=O)N(C=C1)[CH]2S[CH](CO)[CH](O)[CH]2O
InChi:InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
Definition date:2023-04-29
Last modified:2024-04-19
Release date:2024-04-24
Identifier:4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one
YH8
YH8
Name: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
Formula: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)
Definition date:2023-06-16
Last modified:2024-04-19
Release date:2024-04-24
Identifier: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
Name:~{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
Formula: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)
Definition date:2023-06-16
Last modified:2024-04-19
Release date:2024-04-24
Identifier:~{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
TT9
TT9
Name:[(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
Formula: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
Definition date:2023-04-29
Last modified:2024-04-19
Release date:2024-04-24
Identifier:[(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
Name:4-azanyl-1-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)thiolan-2-yl]pyrimidin-2-one
Formula: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
Definition date:2023-04-29
Last modified:2024-04-19
Release date:2024-04-24
Identifier:4-azanyl-1-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)thiolan-2-yl]pyrimidin-2-one

220760

數據於2024-06-05公開中

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