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F3Y
F3Y
Name:~{N}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide
Formula:C20 H26 N2 O2
SMILES:CCCCCOc1cccc(Nc2cccc(NC(=O)CC)c2)c1
InChi:InChI=1S/C20H26N2O2/c1-3-5-6-13-24-19-12-8-11-18(15-19)21-16-9-7-10-17(14-16)22-20(23)4-2/h7-12,14-15,21H,3-6,13H2,1-2H3,(H,22,23)
Definition date:2023-07-18
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-[3-[(3-pentoxyphenyl)amino]phenyl]propanamide
I2G
I2G
Name:(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid
Formula:C12 H20 O2
SMILES:CCCC[CH](C)C=C(C)C=CC(O)=O
InChi:InChI=1S/C12H20O2/c1-4-5-6-10(2)9-11(3)7-8-12(13)14/h7-10H,4-6H2,1-3H3,(H,13,14)/b8-7+,11-9+/t10-/m0/s1
Definition date:2022-05-31
Last modified:2023-12-08
Release date:2023-12-13
Identifier:(2~{E},4~{E},6~{S})-4,6-dimethyldeca-2,4-dienoic acid
N7C
N7C
Name:~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
Formula:C11 H11 N3 O
SMILES:Cn1cnc2c(NC(=O)C=C)cccc12
InChi:InChI=1S/C11H11N3O/c1-3-10(15)13-8-5-4-6-9-11(8)12-7-14(9)2/h3-7H,1H2,2H3,(H,13,15)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
N86
N86
Name:~{N}-quinolin-7-ylprop-2-enamide
Formula:C12 H10 N2 O
SMILES:C=CC(=O)Nc1ccc2cccnc2c1
InChi:InChI=1S/C12H10N2O/c1-2-12(15)14-10-6-5-9-4-3-7-13-11(9)8-10/h2-8H,1H2,(H,14,15)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-quinolin-7-ylprop-2-enamide
N8O
N8O
Name:~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide
Formula:C12 H15 N5 O
SMILES:CN(C)c1cc(NC(=O)C=C)nc2cc(C)nn12
InChi:InChI=1S/C12H15N5O/c1-5-11(18)14-9-7-12(16(3)4)17-10(13-9)6-8(2)15-17/h5-7H,1H2,2-4H3,(H,13,14,18)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-[7-(dimethylamino)-2-methyl-pyrazolo[1,5-a]pyrimidin-5-yl]prop-2-enamide
N99
N99
Name:~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
Formula:C10 H9 N3 O
SMILES:C=CC(=O)Nc1cc2ccccn2n1
InChi:InChI=1S/C10H9N3O/c1-2-10(14)11-9-7-8-5-3-4-6-13(8)12-9/h2-7H,1H2,(H,11,12,14)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-pyrazolo[1,5-a]pyridin-2-ylprop-2-enamide
N9L
N9L
Name:~{N}-(4-phenylpyridin-2-yl)prop-2-enamide
Formula:C14 H12 N2 O
SMILES:C=CC(=O)Nc1cc(ccn1)c2ccccc2
InChi:InChI=1S/C14H12N2O/c1-2-14(17)16-13-10-12(8-9-15-13)11-6-4-3-5-7-11/h2-10H,1H2,(H,15,16,17)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-(4-phenylpyridin-2-yl)prop-2-enamide
N9R
N9R
Name:~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
Formula:C16 H14 N4 O
SMILES:Cn1cc(c2cc(NC(=O)C=C)ncn2)c3ccccc13
InChi:InChI=1S/C16H14N4O/c1-3-16(21)19-15-8-13(17-10-18-15)12-9-20(2)14-7-5-4-6-11(12)14/h3-10H,1H2,2H3,(H,17,18,19,21)
Definition date:2023-01-11
Last modified:2023-12-08
Release date:2023-12-13
Identifier:~{N}-[6-(1-methylindol-3-yl)pyrimidin-4-yl]prop-2-enamide
LWX
LWX
Name:6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
Formula:C30 H33 Br N6 O2
SMILES:CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[CH]5CCCO5)c4n3)c6ccccc6Br)cc2C
InChi:InChI=1S/C30H33BrN6O2/c1-20-16-22(9-10-27(20)36-13-11-35(2)12-14-36)33-30-32-18-21-17-25(24-7-3-4-8-26(24)31)29(38)37(28(21)34-30)19-23-6-5-15-39-23/h3-4,7-10,16-18,23H,5-6,11-15,19H2,1-2H3,(H,32,33,34)/t23-/m0/s1
Definition date:2022-12-16
Last modified:2023-12-08
Release date:2023-12-13
Identifier:6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2~{S})-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
MWF
MWF
Name:(2R)-2-[[2-[(4S)-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
Formula:C18 H19 F2 N5 O4
SMILES:C[CH](Nc1ccc2c(OCCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)=O
InChi:InChI=1S/C18H19F2N5O4/c1-9(16(21)26)22-10-2-3-11-13(6-10)28-5-4-24-7-14(23-17(11)24)25-12(15(19)20)8-29-18(25)27/h2-3,6-7,9,12,15,22H,4-5,8H2,1H3,(H2,21,26)/t9-,12+/m1/s1
Synonyms:Inavolisib
Definition date:2022-08-08
Last modified:2023-12-08
Release date:2023-12-13
Identifier:(2~{R})-2-[[2-[(4~{S})-4-[bis(fluoranyl)methyl]-2-oxidanylidene-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]amino]propanamide
7TG
7TG
Name:[(1S,3S,6S,7S,8R,9S)-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^1,5]dodecan-9-yl] dihydrogen phosphate
Formula:C20 H31 N2 O6 P
SMILES:CN[CH]1CN2[CH](Cc3ccc(OC)cc3)[CH](O)[CH]4C[C]2(CC[CH]4O[P](O)(O)=O)C1
InChi:InChI=1S/C20H31N2O6P/c1-21-14-10-20-8-7-18(28-29(24,25)26)16(11-20)19(23)17(22(20)12-14)9-13-3-5-15(27-2)6-4-13/h3-6,14,16-19,21,23H,7-12H2,1-2H3,(H2,24,25,26)/t14-,16-,17-,18-,19-,20+/m0/s1
Definition date:2021-10-25
Last modified:2023-12-08
Release date:2023-12-13
Identifier:[(1~{S},3~{S},6~{S},7~{S},8~{R},9~{S})-6-[(4-methoxyphenyl)methyl]-3-(methylamino)-7-oxidanyl-5-azatricyclo[6.3.1.0^{1,5}]dodecan-9-yl] dihydrogen phosphate
O7I
O7I
Name:(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
Formula:C22 H22 N2 O3
SMILES:O=C(O)c1ccc(cc1C1CCCC1)c1ncnc2cc(ccc21)OCC
InChi:InChI=1S/C22H22N2O3/c1-2-27-16-8-10-18-20(12-16)23-13-24-21(18)15-7-9-17(22(25)26)19(11-15)14-5-3-4-6-14/h7-14H,2-6H2,1H3,(H,25,26)
Definition date:2023-08-17
Last modified:2023-12-08
Release date:2023-12-13
Identifier:(4M)-2-cyclopentyl-4-(7-ethoxyquinazolin-4-yl)benzoic acid
ZXN
ZXN
Name:[6-methyl-5-oxidanyl-4-[(2-phenylhydrazinyl)methyl]pyridin-3-yl]methyl dihydrogen phosphate
Formula:C14 H16 N3 O5 P
SMILES:Cc1ncc(CO[P](O)(O)=O)c(C=NNc2ccccc2)c1O
InChi:InChI=1S/C14H16N3O5P/c1-10-14(18)13(8-16-17-12-5-3-2-4-6-12)11(7-15-10)9-22-23(19,20)21/h2-8,17-18H,9H2,1H3,(H2,19,20,21)/b16-8+
Definition date:2023-07-10
Last modified:2023-12-06
Release date:2023-10-25
Identifier:[6-methyl-5-oxidanyl-4-[(~{E})-(phenylhydrazinylidene)methyl]pyridin-3-yl]methyl dihydrogen phosphate
Y0M
Y0M
Name:8-[fluoro(dihydroxy)-lambda~4~-sulfanyl]-N-(2-methoxypyridin-3-yl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
Formula:C14 H13 F N2 O7 S2
SMILES:COc1ncccc1NS(=O)(=O)c1ccc(c2OCCOc12)S(F)(=O)=O
InChi:InChI=1S/C14H13FN2O7S2/c1-22-14-9(3-2-6-16-14)17-26(20,21)11-5-4-10(25(15,18)19)12-13(11)24-8-7-23-12/h2-6,17H,7-8H2,1H3
Definition date:2022-12-20
Last modified:2023-12-01
Release date:2023-12-06
Identifier:8-[(2-methoxypyridin-3-yl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonyl fluoride
VOC
VOC
Name:6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl-(7-ethyl-2H-indazol-3-yl)methanone
Formula:C16 H16 N4 O2
SMILES:CCc1cccc2c([nH]nc12)C(=O)N3CCc4ocnc4C3
InChi:InChI=1S/C16H16N4O2/c1-2-10-4-3-5-11-14(10)18-19-15(11)16(21)20-7-6-13-12(8-20)17-9-22-13/h3-5,9H,2,6-8H2,1H3,(H,18,19)
Definition date:2023-08-02
Last modified:2023-12-01
Release date:2023-12-06
Identifier:6,7-dihydro-4~{H}-[1,3]oxazolo[4,5-c]pyridin-5-yl-(7-ethyl-2~{H}-indazol-3-yl)methanone
Y0P
Y0P
Name:8-[bis(oxidanyl)-$l^{3}-sulfanyl]-~{N}-(3-fluoranyl-5-methoxy-phenyl)-2,3-dihydro-1,4-benzodioxine-5-sulfonamide
Formula:C15 H13 F2 N O7 S2
SMILES:Fc1cc(cc(OC)c1)NS(=O)(=O)c1ccc(c2OCCOc12)S(F)(=O)=O
InChi:InChI=1S/C15H13F2NO7S2/c1-23-11-7-9(16)6-10(8-11)18-27(21,22)13-3-2-12(26(17,19)20)14-15(13)25-5-4-24-14/h2-3,6-8,18H,4-5H2,1H3
Definition date:2022-12-20
Last modified:2023-12-01
Release date:2023-12-06
Identifier:8-[(3-fluoro-5-methoxyphenyl)sulfamoyl]-2,3-dihydro-1,4-benzodioxine-5-sulfonyl fluoride
WNH
WNH
Name:{(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
Formula:C17 H21 F3 N6 O
SMILES:FC(F)(F)c1cc(nc(n1)N1CCC1CO)c1cn(nc1)C1CCNCC1
InChi:InChI=1S/C17H21F3N6O/c18-17(19,20)15-7-14(23-16(24-15)25-6-3-13(25)10-27)11-8-22-26(9-11)12-1-4-21-5-2-12/h7-9,12-13,21,27H,1-6,10H2/t13-/m1/s1
Definition date:2023-10-09
Last modified:2023-12-01
Release date:2023-12-06
Identifier:{(2R)-1-[(4M)-4-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-6-(trifluoromethyl)pyrimidin-2-yl]azetidin-2-yl}methanol
VOO
VOO
Name:2-[[5-fluoranyl-7-(methylamino)-1H-indol-2-yl]carbonyl]-N-(2-pyrrol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-carboxamide
Formula:C26 H26 F N5 O2
SMILES:CNc1cc(F)cc2cc([nH]c12)C(=O)N3CCc4ccc(cc4C3)C(=O)NCCn5cccc5
InChi:InChI=1S/C26H26FN5O2/c1-28-22-15-21(27)13-19-14-23(30-24(19)22)26(34)32-10-6-17-4-5-18(12-20(17)16-32)25(33)29-7-11-31-8-2-3-9-31/h2-5,8-9,12-15,28,30H,6-7,10-11,16H2,1H3,(H,29,33)
Definition date:2023-08-02
Last modified:2023-12-01
Release date:2023-12-06
Identifier:2-[[5-fluoranyl-7-(methylamino)-1~{H}-indol-2-yl]carbonyl]-~{N}-(2-pyrrol-1-ylethyl)-3,4-dihydro-1~{H}-isoquinoline-7-carboxamide
UTF
UTF
Name:(9~{S},12~{R},19~{S})-9-[[4-[[(2~{S})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-carboxylic acid
Formula:C43 H58 N6 O8
SMILES:C[CH]1NC(=O)[CH](Cc2ccc(NC(=O)[CH](NC(=O)Cc3ccccc3)C4CCCCC4)cc2)NC(=O)CC5(CCCC5)CC(=O)N[CH](CCCCNC1=O)C(O)=O
InChi:InChI=1S/C43H58N6O8/c1-28-39(53)44-23-11-8-16-33(42(56)57)47-36(51)26-43(21-9-10-22-43)27-37(52)48-34(40(54)45-28)24-30-17-19-32(20-18-30)46-41(55)38(31-14-6-3-7-15-31)49-35(50)25-29-12-4-2-5-13-29/h2,4-5,12-13,17-20,28,31,33-34,38H,3,6-11,14-16,21-27H2,1H3,(H,44,53)(H,45,54)(H,46,55)(H,47,51)(H,48,52)(H,49,50)(H,56,57)/t28-,33+,34+,38+/m1/s1
Definition date:2023-02-13
Last modified:2023-12-01
Release date:2023-12-06
Identifier:(9~{S},12~{R},19~{S})-9-[[4-[[(2~{S})-2-cyclohexyl-2-(2-phenylethanoylamino)ethanoyl]amino]phenyl]methyl]-12-methyl-7,10,13,21-tetrakis(oxidanylidene)-8,11,14,20-tetrazaspiro[4.17]docosane-19-carboxylic acid
VOZ
VOZ
Name:(6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone
Formula:C21 H21 N3 O
SMILES:O=C(N1CCCc2cnccc2C1)c3[nH]c4cc(ccc4c3)C5CC5
InChi:InChI=1S/C21H21N3O/c25-21(24-9-1-2-17-12-22-8-7-18(17)13-24)20-11-16-6-5-15(14-3-4-14)10-19(16)23-20/h5-8,10-12,14,23H,1-4,9,13H2
Definition date:2023-08-02
Last modified:2023-12-01
Release date:2023-12-06
Identifier:(6-cyclopropyl-1~{H}-indol-2-yl)-(5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)methanone
VP6
VP6
Name:(3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1H-indol-2-yl]methanone
Formula:C21 H23 F N4 O2
SMILES:CC(C)(O)c1ccc2cc([nH]c2c1)C(=O)N3CCCc4cnc(N)c(F)c4C3
InChi:InChI=1S/C21H23FN4O2/c1-21(2,28)14-6-5-12-8-17(25-16(12)9-14)20(27)26-7-3-4-13-10-24-19(23)18(22)15(13)11-26/h5-6,8-10,25,28H,3-4,7,11H2,1-2H3,(H2,23,24)
Definition date:2023-08-02
Last modified:2023-12-01
Release date:2023-12-06
Identifier:(3-azanyl-4-fluoranyl-5,7,8,9-tetrahydropyrido[4,3-c]azepin-6-yl)-[6-(2-oxidanylpropan-2-yl)-1~{H}-indol-2-yl]methanone
X4R
X4R
Name:(2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:C50 H64 N12 O5 S2
SMILES:C[CH]1CN(CCCCCC(=O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C)CCCN1c5nccc(n5)c6noc(n6)[C]7(C)CCCc8sc(N)c(C#N)c78
InChi:InChI=1S/C50H64N12O5S2/c1-30-27-60(22-11-23-61(30)48-53-20-18-36(56-48)44-58-47(67-59-44)50(6)19-10-12-38-40(50)35(25-51)43(52)69-38)21-9-7-8-13-39(64)57-42(49(3,4)5)46(66)62-28-34(63)24-37(62)45(65)54-26-32-14-16-33(17-15-32)41-31(2)55-29-68-41/h14-18,20,29-30,34,37,42,63H,7-13,19,21-24,26-28,52H2,1-6H3,(H,54,65)(H,57,64)/t30-,34+,37-,42+,50-/m0/s1
Definition date:2023-10-23
Last modified:2023-12-01
Release date:2023-12-06
Identifier:(2~{S},4~{R})-1-[(2~{S})-2-[6-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
XLR
XLR
Name:1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol
Formula:C7 H14 F2 N O8 P
SMILES:FC(F)(CC(O)C(O)C(O)CN(O)C=O)P(=O)(O)O
InChi:InChI=1S/C7H14F2NO8P/c8-7(9,19(16,17)18)1-4(12)6(14)5(13)2-10(15)3-11/h3-6,12-15H,1-2H2,(H2,16,17,18)/t4-,5+,6-/m1/s1
Definition date:2022-11-29
Last modified:2023-12-01
Release date:2023-12-06
Identifier:1,5,6-trideoxy-6,6-difluoro-1-(N-hydroxyformamido)-6-phosphono-D-ribo-hexitol
X53
X53
Name:(2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Formula:C50 H60 N12 O6 S2
SMILES:CC(C)[CH](C(=O)N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc3C)c4onc(OCCCCN5CCCN([CH](C)C5)c6nccc(n6)c7noc(n7)[C]8(C)CCCc9sc(N)c(C#N)c89)c4
InChi:InChI=1S/C50H60N12O6S2/c1-29(2)41(47(65)62-27-34(63)22-37(62)46(64)54-25-32-11-13-33(14-12-32)43-31(4)55-28-69-43)38-23-40(58-67-38)66-21-7-6-18-60-19-9-20-61(30(3)26-60)49-53-17-15-36(56-49)45-57-48(68-59-45)50(5)16-8-10-39-42(50)35(24-51)44(52)70-39/h11-15,17,23,28-30,34,37,41,63H,6-10,16,18-22,25-27,52H2,1-5H3,(H,54,64)/t30-,34+,37-,41+,50-/m0/s1
Definition date:2023-10-23
Last modified:2023-12-01
Release date:2023-12-06
Identifier:(2~{S},4~{R})-1-[(2~{R})-2-[3-[4-[(3~{S})-4-[4-[5-[(4~{S})-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5~{H}-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
VQE
VQE
Name:(1S,3S)-N3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine
Formula:C16 H25 N5
SMILES:CCC(CC)c1cc(N[CH]2CC[CH](N)C2)n3nccc3n1
InChi:InChI=1S/C16H25N5/c1-3-11(4-2)14-10-16(19-13-6-5-12(17)9-13)21-15(20-14)7-8-18-21/h7-8,10-13,19H,3-6,9,17H2,1-2H3
Definition date:2023-08-03
Last modified:2023-12-01
Release date:2023-12-06
Identifier:(1~{S},3~{S})-~{N}3-(5-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-yl)cyclopentane-1,3-diamine

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數據於2024-07-10公開中

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