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O97

O97
Name:	4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide
Formula:	C17 H14 N2 O2 S2
SMILES:	c1(sc(cc1)C(NC2CC2)=O)c4cccc3c4cc(C(N)=O)s3
InChi:	InChI=1S/C17H14N2O2S2/c18-16(20)15-8-11-10(2-1-3-12(11)23-15)13-6-7-14(22-13)17(21)19-9-4-5-9/h1-3,6-9H,4-5H2,(H2,18,20)(H,19,21)
Definition date:	2019-06-19
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	4-[5-(cyclopropylcarbamoyl)thiophen-2-yl]-1-benzothiophene-2-carboxamide

OR7

OR7
Name:	2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide
Formula:	C12 H16 Cl2 N2 O4 S
SMILES:	C(C(Nc1ccc(Cl)c(c1)S(=O)(=O)N(C)CCOC)=O)Cl
InChi:	InChI=1S/C12H16Cl2N2O4S/c1-16(5-6-20-2)21(18,19)11-7-9(3-4-10(11)14)15-12(17)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)
Definition date:	2019-07-03
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	2-chloro-N-{4-chloro-3-[(2-methoxyethyl)(methyl)sulfamoyl]phenyl}acetamide

ORM

ORM
Name:	2-chloro-N-{4-chloro-3-[(propan-2-yl)sulfamoyl]phenyl}acetamide
Formula:	C11 H14 Cl2 N2 O3 S
SMILES:	C(C(Nc1ccc(Cl)c(c1)S(=O)(=O)NC(C)C)=O)Cl
InChi:	InChI=1S/C11H14Cl2N2O3S/c1-7(2)15-19(17,18)10-5-8(3-4-9(10)13)14-11(16)6-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)
Definition date:	2019-07-03
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	2-chloro-N-{4-chloro-3-[(propan-2-yl)sulfamoyl]phenyl}acetamide

OBY

OBY
Name:	5-[2-(acetylamino)-1-benzothiophen-4-yl]-N-cyclopropylthiophene-2-carboxamide
Formula:	C18 H16 N2 O2 S2
SMILES:	N(C1CC1)C(=O)c2ccc(s2)c3cccc4sc(cc34)NC(C)=O
InChi:	InChI=1S/C18H16N2O2S2/c1-10(21)19-17-9-13-12(3-2-4-14(13)24-17)15-7-8-16(23-15)18(22)20-11-5-6-11/h2-4,7-9,11H,5-6H2,1H3,(H,19,21)(H,20,22)
Definition date:	2019-06-20
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	5-[2-(acetylamino)-1-benzothiophen-4-yl]-N-cyclopropylthiophene-2-carboxamide

OCJ

OCJ
Name:	4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide
Formula:	C21 H17 N3 O2 S2
SMILES:	N(Cc1cccc(c1)N)C(=O)c2sc(cc2)c3cccc4c3cc(s4)C(N)=O
InChi:	InChI=1S/C21H17N3O2S2/c22-13-4-1-3-12(9-13)11-24-21(26)18-8-7-17(27-18)14-5-2-6-16-15(14)10-19(28-16)20(23)25/h1-10H,11,22H2,(H2,23,25)(H,24,26)
Definition date:	2019-06-20
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	4-(5-{[(3-aminophenyl)methyl]carbamoyl}thiophen-2-yl)-1-benzothiophene-2-carboxamide

OD1

OD1
Name:	4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide
Formula:	C17 H17 N3 O2 S2
SMILES:	c1ccc3c(c1c2ccc(C(NCCCN)=O)s2)cc(C(=O)N)s3
InChi:	InChI=1S/C17H17N3O2S2/c18-7-2-8-20-17(22)14-6-5-13(23-14)10-3-1-4-12-11(10)9-15(24-12)16(19)21/h1,3-6,9H,2,7-8,18H2,(H2,19,21)(H,20,22)
Definition date:	2019-06-20
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	4-{5-[(3-aminopropyl)carbamoyl]thiophen-2-yl}-1-benzothiophene-2-carboxamide

KSV

KSV
Name:	(2R)-2,3-dihydroxypropyl ethyl hydrogen (S)-phosphate
Formula:	C5 H13 O6 P
SMILES:	C(C)OP(=O)(OCC(CO)O)O
InChi:	InChI=1S/C5H13O6P/c1-2-10-12(8,9)11-4-5(7)3-6/h5-7H,2-4H2,1H3,(H,8,9)/t5-/m1/s1
Definition date:	2019-01-11
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	(2R)-2,3-dihydroxypropyl ethyl hydrogen (S)-phosphate

HVP

HVP
Name:	2-(fluorosulfonyl)benzene-1-sulfonic acid
Formula:	C6 H5 F O5 S2
SMILES:	c1(S(F)(=O)=O)c(S(=O)(O)=O)cccc1
InChi:	InChI=1S/C6H5FO5S2/c7-13(8,9)5-3-1-2-4-6(5)14(10,11)12/h1-4H,(H,10,11,12)
Definition date:	2018-07-26
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	2-(fluorosulfonyl)benzene-1-sulfonic acid

7H6

7H6
Name:	(1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid
Formula:	C15 H24 O3
SMILES:	C12(C(CCC1C(C)C)C(O)=O)CC(O)C(C)=CC2
InChi:	InChI=1S/C15H24O3/c1-9(2)11-4-5-12(14(17)18)15(11)7-6-10(3)13(16)8-15/h6,9,11-13,16H,4-5,7-8H2,1-3H3,(H,17,18)/t11-,12+,13-,15-/m0/s1
Definition date:	2016-10-25
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	(1S,4S,5S,9S)-9-hydroxy-8-methyl-4-(propan-2-yl)spiro[4.5]dec-7-ene-1-carboxylic acid

9T0

9T0
Name:	5-[(2R,3R)-2-[2,2-bis(chloranyl)ethanoylamino]-3-(4-nitrophenyl)-3-[oxidanyl-[[4-[2,2,2-tris(fluoranyl)ethanoylamino]phenyl]methyl]phosphoryl]oxy-propoxy]-5-oxidanylidene-pentanoic acid
Formula:	C25 H25 Cl2 F3 N3 O11 P
SMILES:	OC(=O)CCCC(OCC(NC(C(Cl)Cl)=O)C(c1ccc([N+]([O-])=O)cc1)OP(Cc2ccc(cc2)NC(C(F)(F)F)=O)(O)=O)=O
InChi:	InChI=1S/C25H25Cl2F3N3O11P/c26-22(27)23(37)32-18(12-43-20(36)3-1-2-19(34)35)21(15-6-10-17(11-7-15)33(39)40)44-45(41,42)13-14-4-8-16(9-5-14)31-24(38)25(28,29)30/h4-11,18,21-22H,1-3,12-13H2,(H,31,38)(H,32,37)(H,34,35)(H,41,42)/t18-,21-/m1/s1
Definition date:	2018-07-21
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	5-{[(2R,3R)-2-[(dichloroacetyl)amino]-3-{[(R)-hydroxy({4-[(trifluoroacetyl)amino]phenyl}methyl)phosphoryl]oxy}-3-(4-nitrophenyl)propyl]oxy}-5-oxopentanoic acid

C9O

C9O
Name:	~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide
Formula:	C21 H14 Br F2 N7 O3 S
SMILES:	COc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(Br)c5)c4F
InChi:	InChI=1S/C21H14BrF2N7O3S/c1-34-21-14-7-11(9-25-20(14)27-28-21)17-10-31(30-26-17)19-15(23)5-6-16(18(19)24)29-35(32,33)13-4-2-3-12(22)8-13/h2-10,29H,1H3,(H,25,27,28)
Definition date:	2019-04-22
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	~{N}-[2,4-bis(fluoranyl)-3-[4-(3-methoxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl)-1,2,3-triazol-1-yl]phenyl]-3-bromanyl-benzenesulfonamide

D0O

D0O
Name:	(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Formula:	C25 H42 O5 S
SMILES:	C[CH](CCC(O)=O)[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)O[S](C)(=O)=O
InChi:	InChI=1S/C25H42O5S/c1-16(5-10-23(26)27)20-8-9-21-19-7-6-17-15-18(30-31(4,28)29)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22H,5-15H2,1-4H3,(H,26,27)/t16-,17-,18-,19+,20-,21+,22+,24+,25-/m1/s1
Definition date:	2019-05-31
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	(4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid

FKZ

FKZ
Name:	octan-1-amine
Formula:	C8 H19 N
SMILES:	CCCCCCCCN
InChi:	InChI=1S/C8H19N/c1-2-3-4-5-6-7-8-9/h2-9H2,1H3
Definition date:	2018-07-18
Last modified:	2019-07-19
Release date:	2019-07-24
Identifier:	octan-1-amine

KZ5

KZ5
Name:	(2~{S})-2-(dimethylamino)-3-(2-sulfo-1~{H}-imidazol-4-yl)propanoic acid
Formula:	C8 H13 N3 O5 S
SMILES:	CN(C)[CH](Cc1c[nH]c(n1)[S](O)(=O)=O)C(O)=O
InChi:	InChI=1S/C8H13N3O5S/c1-11(2)6(7(12)13)3-5-4-9-8(10-5)17(14,15)16/h4,6H,3H2,1-2H3,(H,9,10)(H,12,13)(H,14,15,16)/t6-/m0/s1
Definition date:	2019-07-05
Last modified:	2019-07-12
Release date:	2019-07-17
Identifier:	(2~{S})-2-(dimethylamino)-3-(2-sulfo-1~{H}-imidazol-4-yl)propanoic acid

JC5

JC5
Name:	[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine
Formula:	C20 H27 N3 O2
SMILES:	COc1c(CN)cc(CN)cc1OCCCN2Cc3ccccc3C2
InChi:	InChI=1S/C20H27N3O2/c1-24-20-18(12-22)9-15(11-21)10-19(20)25-8-4-7-23-13-16-5-2-3-6-17(16)14-23/h2-3,5-6,9-10H,4,7-8,11-14,21-22H2,1H3
Definition date:	2019-02-14
Last modified:	2019-07-12
Release date:	2019-07-17
Identifier:	[3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine

K9T

K9T
Name:	2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate
Formula:	C21 H23 N4 O7 P S2
SMILES:	CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO[P](O)(O)=O
InChi:	InChI=1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28)
Definition date:	2019-05-08
Last modified:	2019-07-12
Release date:	2019-07-17
Identifier:	2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethyl dihydrogen phosphate

KA2

KA2
Name:	2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol
Formula:	C21 H22 N4 O4 S2
SMILES:	CC(C)(C)[S](=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO
InChi:	InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
Definition date:	2019-05-08
Last modified:	2019-07-12
Release date:	2019-07-17
Identifier:	2-[4-(1,3-benzothiazol-5-ylamino)-6-~{tert}-butylsulfonyl-quinazolin-7-yl]oxyethanol

JWM

JWM
Name:	N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
Formula:	C19 H22 N2 O6 S
SMILES:	N(C(C(=O)NO)C(C)(C)S(C)(=O)=O)C(c1ccc(C#CC#CCCO)cc1)=O
InChi:	InChI=1S/C19H22N2O6S/c1-19(2,28(3,26)27)16(18(24)21-25)20-17(23)15-11-9-14(10-12-15)8-6-4-5-7-13-22/h9-12,16,22,25H,7,13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1
Definition date:	2018-10-05
Last modified:	2019-07-12
Release date:	2019-07-17
Identifier:	N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide

JWP

JWP
Name:	N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
Formula:	C22 H26 N2 O7 S
SMILES:	C(S(C(C)(C(C(=O)NO)NC(c1ccc(C#CC#CCCO)cc1)=O)C)(=O)=O)C2COC2
InChi:	InChI=1S/C22H26N2O7S/c1-22(2,32(29,30)15-17-13-31-14-17)19(21(27)24-28)23-20(26)18-10-8-16(9-11-18)7-5-3-4-6-12-25/h8-11,17,19,25,28H,6,12-15H2,1-2H3,(H,23,26)(H,24,27)/t19-/m0/s1
Definition date:	2018-10-05
Last modified:	2019-07-12
Release date:	2019-07-17
Identifier:	N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide

JWV

JWV
Name:	N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide
Formula:	C19 H20 N2 O7 S
SMILES:	C(CO)C#CC#Cc1ccc(cc1)C(=O)NC(C2(CS(C2)(=O)=O)OC)C(=O)NO
InChi:	InChI=1S/C19H20N2O7S/c1-28-19(12-29(26,27)13-19)16(18(24)21-25)20-17(23)15-9-7-14(8-10-15)6-4-2-3-5-11-22/h7-10,16,22,25H,5,11-13H2,1H3,(H,20,23)(H,21,24)/t16-/m1/s1
Definition date:	2018-10-05
Last modified:	2019-07-12
Release date:	2019-07-17
Identifier:	N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide

O5A

O5A
Name:	trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid
Formula:	C27 H25 F8 N O5 S
SMILES:	c1c(C(C(F)(F)F)(F)C(F)(F)F)ccc(c1)C3(CN(C(=O)C2CCC(CC2)C(O)=O)CC3)S(c4ccc(cc4)F)(=O)=O
InChi:	InChI=1S/C27H25F8NO5S/c28-20-9-11-21(12-10-20)42(40,41)24(13-14-36(15-24)22(37)16-1-3-17(4-2-16)23(38)39)18-5-7-19(8-6-18)25(29,26(30,31)32)27(33,34)35/h5-12,16-17H,1-4,13-15H2,(H,38,39)/t16-,17-,24-/m0/s1
Definition date:	2019-06-11
Last modified:	2019-07-12
Release date:	2019-07-17
Identifier:	trans-4-{(3R)-3-[(4-fluorophenyl)sulfonyl]-3-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]pyrrolidine-1-carbonyl}cyclohexane-1-carboxylic acid

ODY

ODY
Name:	(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol
Formula:	C28 H28 F N O4
SMILES:	C4(c1ccc(cc1)OCCN2CC(C2)CF)C(c3cc(ccc3)O)=C(c5c(O4)c(ccc5)O)C
InChi:	InChI=1S/C28H28FNO4/c1-18-24-6-3-7-25(32)28(24)34-27(26(18)21-4-2-5-22(31)14-21)20-8-10-23(11-9-20)33-13-12-30-16-19(15-29)17-30/h2-11,14,19,27,31-32H,12-13,15-17H2,1H3/t27-/m0/s1
Definition date:	2019-06-21
Last modified:	2019-07-12
Release date:	2019-07-17
Identifier:	(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol

OGJ

OGJ
Name:	(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol
Formula:	C28 H28 F N O4
SMILES:	C4(c2ccc(OCCN1CC(C1)CF)cc2)Oc3ccc(cc3C(=C4c5cccc(c5)O)C)O
InChi:	InChI=1S/C28H28FNO4/c1-18-25-14-23(32)7-10-26(25)34-28(27(18)21-3-2-4-22(31)13-21)20-5-8-24(9-6-20)33-12-11-30-16-19(15-29)17-30/h2-10,13-14,19,28,31-32H,11-12,15-17H2,1H3/t28-/m0/s1
Definition date:	2019-06-24
Last modified:	2019-07-12
Release date:	2019-07-17
Identifier:	(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-6-ol

KUP

KUP
Name:	5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
Formula:	C13 H16 N4 O2
SMILES:	Nc2ncc(Cc1ccc(c(OC)c1)OC)c(n2)N
InChi:	InChI=1S/C13H16N4O2/c1-18-10-4-3-8(6-11(10)19-2)5-9-7-16-13(15)17-12(9)14/h3-4,6-7H,5H2,1-2H3,(H4,14,15,16,17)
Definition date:	2019-01-16
Last modified:	2019-07-12
Release date:	2019-07-17
Identifier:	5-[(3,4-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine

KXM

KXM
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
Formula:	C35 H43 N9 O15 P2
SMILES:	c14cc(c(cc1N(CCc2ccccc2)C3C(NC(N=C3N4CC(O)C(C(O)COP(O)(=O)OP(=O)(O)OCC7C(C(C(n6cnc5c(ncnc56)N)O7)O)O)O)=O)=O)C)C
InChi:	InChI=1S/C35H43N9O15P2/c1-17-10-20-21(11-18(17)2)43(32-26(33(50)41-35(51)40-32)42(20)9-8-19-6-4-3-5-7-19)12-22(45)27(47)23(46)13-56-60(52,53)59-61(54,55)57-14-24-28(48)29(49)34(58-24)44-16-39-25-30(36)37-15-38-31(25)44/h3-7,10-11,15-16,22-24,26-29,34,45-49H,8-9,12-14H2,1-2H3,(H,52,53)(H,54,55)(H2,36,37,38)(H,41,50,51)/t22-,23-,24-,26-,27-,28-,29-,34-/m1/s1
Definition date:	2019-01-23
Last modified:	2019-07-12
Release date:	2019-07-17
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2R,3R,4R)-5-[(4aR)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)

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數據於2024-07-31公開中

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