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X0E

X0E
Name:	{tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium
Formula:	C54 H47 Ir N7 O3
SMILES:	CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCc1ccc2c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1
InChi:	InChI=1S/C24H27N5O3.2C15H10N.Ir/c1-24(2,3)32-23(31)29-21(14-17-9-12-25-13-10-17)22(30)28-16-18-7-8-20(27-15-18)19-6-4-5-11-26-19
Definition date:	2022-10-25
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	{tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)

X1C

X1C
Name:	{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
Formula:	C49 H38 Ir N6 O
SMILES:	O=C(CCc1ccncc1)NCc1ccc2c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1
InChi:	InChI=1S/C19H18N4O.2C15H10N.Ir/c24-19(7-5-15-8-11-20-12-9-15)23-14-16-4-6-18(22-13-16)17-3-1-2-10-21-17
Definition date:	2022-10-25
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)

X1I

X1I
Name:	{tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
Formula:	C46 H37 F4 Ir N7 O3
SMILES:	Fc1cc2c(c(F)c1)c1ccccn1[Ir+]212(c3cc(F)cc(F)c3c3ccccn31)n1ccccc1c1ccc(cn12)/C=NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccncc1
InChi:	InChI=1S/C24H25N5O3.2C11H6F2N.Ir/c1-24(2,3)32-23(31)29-21(14-17-9-12-25-13-10-17)22(30)28-16-18-7-8-20(27-15-18)19-6-4-5-11-26-19
Definition date:	2022-10-25
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	{tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)

X1O

X1O
Name:	{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
Formula:	C41 H30 F4 Ir N6 O
SMILES:	Fc1cc2c(c(F)c1)c1ccccn1[Ir+]212(c3cc(F)cc(F)c3c3ccccn31)n1ccccc1c1ccc(cn12)CNC(=O)CCc1ccncc1
InChi:	InChI=1S/C19H18N4O.2C11H6F2N.Ir/c24-19(7-5-15-8-11-20-12-9-15)23-14-16-4-6-18(22-13-16)17-3-1-2-10-21-17
Definition date:	2022-10-25
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)

X2B

X2B
Name:	{N-[1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]benzamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
Formula:	C56 H43 Ir N7 O2
SMILES:	O=C(NCc1ccc2c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5ccccc5n34)n2c1)C(NC(=O)c1ccccc1)Cc1ccncc1
InChi:	InChI=1S/C26H23N5O2.2C15H10N.Ir/c32-25(21-6-2-1-3-7-21)31-24(16-19-11-14-27-15-12-19)26(33)30-18-20-9-10-23(29-17-20)22-8-4-5-13-28-22
Definition date:	2022-10-25
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	{N-[1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]benzamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)

X2Q

X2Q
Name:	{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+)
Formula:	C53 H38 Ir N6 O S2
SMILES:	O=C(CCc1ccncc1)NCc1ccc2c3ccccn3[Ir+]34(c5c6ccccc6sc5c5ccc6ccccc6n53)(c3c5ccccc5sc3c3ccc5ccccc5n34)n2c1
InChi:	InChI=1S/C19H18N4O.2C17H10NS.Ir/c24-19(7-5-15-8-11-20-12-9-15)23-14-16-4-6-18(22-13-16)17-3-1-2-10-21-17
Definition date:	2022-10-26
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	{N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+)

T7I

T7I
Name:	3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one
Formula:	C19 H12 F3 N3 O
SMILES:	FC(F)(F)C1=C(c2ccccc2)C3=NC(=CC(=O)N3N1)c4ccccc4
InChi:	InChI=1S/C19H12F3N3O/c20-19(21,22)17-16(13-9-5-2-6-10-13)18-23-14(11-15(26)25(18)24-17)12-7-3-1-4-8-12/h1-11,24H
Definition date:	2022-12-22
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	3,5-diphenyl-2-(trifluoromethyl)-1~{H}-pyrazolo[1,5-a]pyrimidin-7-one

TZX

TZX
Name:	9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine
Formula:	C26 H29 N3 O4
SMILES:	COc1cc(cc(OC)c1OC)c2cncc3c2CCOc4cc(ccc34)N5CCNCC5
InChi:	InChI=1S/C26H29N3O4/c1-30-24-12-17(13-25(31-2)26(24)32-3)21-15-28-16-22-19(21)6-11-33-23-14-18(4-5-20(22)23)29-9-7-27-8-10-29/h4-5,12-16,27H,6-11H2,1-3H3
Definition date:	2023-01-18
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	9-piperazin-1-yl-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-[1]benzoxepino[5,4-c]pyridine

LHX

LHX
Name:	(1R,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol
Formula:	C17 H20 O6
SMILES:	COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2
InChi:	InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17-/m0/s1
Definition date:	2022-07-05
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	(1~{R},2~{R})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol

LJC

LJC
Name:	(1S,2S)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol
Formula:	C17 H20 O6
SMILES:	COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2
InChi:	InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17-/m1/s1
Definition date:	2022-07-05
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	(1~{S},2~{S})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol

LJL

LJL
Name:	(1R,2S)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol
Formula:	C17 H20 O6
SMILES:	COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2
InChi:	InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m1/s1
Definition date:	2022-07-05
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	(1~{R},2~{S})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol

LJU

LJU
Name:	(1S,2R)-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol
Formula:	C17 H20 O6
SMILES:	COc1cc(ccc1O)[CH](O)[CH](CO)c2ccc(O)c(OC)c2
InChi:	InChI=1S/C17H20O6/c1-22-15-7-10(3-5-13(15)19)12(9-18)17(21)11-4-6-14(20)16(8-11)23-2/h3-8,12,17-21H,9H2,1-2H3/t12-,17+/m0/s1
Definition date:	2022-07-05
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	(1~{S},2~{R})-1,2-bis(3-methoxy-4-oxidanyl-phenyl)propane-1,3-diol

M8X

M8X
Name:	3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol
Formula:	C19 H28 N2 O
SMILES:	CN(CCC1CCCCCC1)Cc2c[nH]c3c(O)cccc23
InChi:	InChI=1S/C19H28N2O/c1-21(12-11-15-7-4-2-3-5-8-15)14-16-13-20-19-17(16)9-6-10-18(19)22/h6,9-10,13,15,20,22H,2-5,7-8,11-12,14H2,1H3
Definition date:	2022-07-26
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	3-[[2-cycloheptylethyl(methyl)amino]methyl]-1~{H}-indol-7-ol

F3U

F3U
Name:	4-methanoyl-2-(6-oxidanyl-3-oxidanylidene-4~{H}-xanthen-9-yl)benzoic acid
Formula:	C21 H12 O6
SMILES:	OC(=O)c1ccc(C=O)cc1C2=C3C=CC(=O)C=C3Oc4cc(O)ccc24
InChi:	InChI=1S/C21H12O6/c22-10-11-1-4-14(21(25)26)17(7-11)20-15-5-2-12(23)8-18(15)27-19-9-13(24)3-6-16(19)20/h1-10,23H,(H,25,26)
Definition date:	2022-01-19
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	4-methanoyl-2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)benzoic acid

GZI

GZI
Name:	(2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid
Formula:	C27 H34 F2 N4 O3
SMILES:	C[CH]1Cc2c([nH]c3ccccc23)[CH](N1C[CH](C)C(O)=O)c4c(C)c(OCCNCCCF)ncc4F
InChi:	InChI=1S/C27H34F2N4O3/c1-16(27(34)35)15-33-17(2)13-20-19-7-4-5-8-22(19)32-24(20)25(33)23-18(3)26(31-14-21(23)29)36-12-11-30-10-6-9-28/h4-5,7-8,14,16-17,25,30,32H,6,9-13,15H2,1-3H3,(H,34,35)/t16-,17-,25-/m1/s1
Definition date:	2022-02-04
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	(2~{R})-3-[(1~{R},3~{R})-1-[5-fluoranyl-2-[2-(3-fluoranylpropylamino)ethoxy]-3-methyl-pyridin-4-yl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methyl-propanoic acid

H09

H09
Name:	2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
Formula:	C27 H33 F4 N3 O2
SMILES:	C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(F)(F)CO)c4c(C)c(OCCNCCCF)ccc4F
InChi:	InChI=1S/C27H33F4N3O2/c1-17-14-20-19-6-3-4-7-22(19)33-25(20)26(34(17)15-27(30,31)16-35)24-18(2)23(9-8-21(24)29)36-13-12-32-11-5-10-28/h3-4,6-9,17,26,32-33,35H,5,10-16H2,1-2H3/t17-,26-/m1/s1
Definition date:	2022-02-04
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol

M0F

M0F
Name:	4-((6-hydroxybenzofuran-3-yl)methyl)benzoic acid
Formula:	C16 H12 O4
SMILES:	OC(=O)c1ccc(Cc2coc3cc(O)ccc23)cc1
InChi:	InChI=1S/C16H12O4/c17-13-5-6-14-12(9-20-15(14)8-13)7-10-1-3-11(4-2-10)16(18)19/h1-6,8-9,17H,7H2,(H,18,19)
Definition date:	2022-07-18
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	4-[(6-oxidanyl-1-benzofuran-3-yl)methyl]benzoic acid

7UM

7UM
Name:	3-methyl-7-propyl-purine-2,6-dione
Formula:	C9 H12 N4 O2
SMILES:	CCCn1cnc2N(C)C(=O)NC(=O)c12
InChi:	InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)
Definition date:	2021-10-27
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	3-methyl-7-propyl-purine-2,6-dione

JLC

JLC
Name:	~{N}-(1-methylpyrazol-4-yl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxamide
Formula:	C17 H14 N6 O
SMILES:	Cn1cc(NC(=O)c2cc(nc3ccnn23)c4ccccc4)cn1
InChi:	InChI=1S/C17H14N6O/c1-22-11-13(10-19-22)20-17(24)15-9-14(12-5-3-2-4-6-12)21-16-7-8-18-23(15)16/h2-11H,1H3,(H,20,24)
Definition date:	2022-05-05
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	~{N}-(1-methylpyrazol-4-yl)-5-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxamide

JPO

JPO
Name:	[(2R,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl N-(2-azanylethanoyl)sulfamate
Formula:	C12 H16 Cl N7 O7 S
SMILES:	NCC(=O)N[S](=O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)nc(Cl)nc23
InChi:	InChI=1S/C12H16ClN7O7S/c13-12-17-9(15)6-10(18-12)20(3-16-6)11-8(23)7(22)4(27-11)2-26-28(24,25)19-5(21)1-14/h3-4,7-8,11,22-23H,1-2,14H2,(H,19,21)(H2,15,17,18)/t4-,7-,8-,11-/m1/s1
Definition date:	2022-08-25
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl ~{N}-(2-azanylethanoyl)sulfamate

JS0

JS0
Name:	[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol
Formula:	C20 H25 N3 O2
SMILES:	OCc1ccc2cccc(OCCCN3CCN(CC3)CC#C)c2n1
InChi:	InChI=1S/C20H25N3O2/c1-2-9-22-11-13-23(14-12-22)10-4-15-25-19-6-3-5-17-7-8-18(16-24)21-20(17)19/h1,3,5-8,24H,4,9-16H2
Synonyms:	8-(3-(4-(prop-2-yn-1-yl)piperazin-1-yl)propoxy)quinoline-2-carbaldehyde
Definition date:	2022-05-09
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	[8-[3-(4-prop-2-ynylpiperazin-1-yl)propoxy]quinolin-2-yl]methanol

PXW

PXW
Name:	(1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium
Formula:	C24 H24 Cl N4 O S
SMILES:	S/C(N)=[N+]1C2CC(NC(=O)c3ccc(cc3Cl)c3cccc(c3)C3(C#N)CC3)C1CC2
InChi:	InChI=1S/C24H23ClN4OS/c25-19-11-15(14-2-1-3-16(10-14)24(13-26)8-9-24)4-6-18(19)22(30)28-20-12-17-5-7-21(20)29(17)23(27)31/h1-4,6,10-11,17,20-21H,5,7-9,12H2,(H3,27,28,30,31)/p+1/t17-,20+,21+/m0/s1
Definition date:	2022-05-31
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	(1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(1P)-3-chloro-3'-(1-cyanocyclopropyl)[1,1'-biphenyl]-4-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium

Q2Q

Q2Q
Name:	3,5-diphenyl-2-(trifluoromethyl)-6~{H}-pyrazolo[1,5-a]pyrimidin-7-one
Formula:	C19 H12 F3 N3 O
SMILES:	FC(F)(F)c1nn2C(=O)CC(=Nc2c1c3ccccc3)c4ccccc4
InChi:	InChI=1S/C19H12F3N3O/c20-19(21,22)17-16(13-9-5-2-6-10-13)18-23-14(11-15(26)25(18)24-17)12-7-3-1-4-8-12/h1-10H,11H2
Definition date:	2022-10-12
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	3,5-diphenyl-2-(trifluoromethyl)-6~{H}-pyrazolo[1,5-a]pyrimidin-7-one

Q7F

Q7F
Name:	6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine
Formula:	C17 H20 N6 S
SMILES:	CN(Cc1sccc1C)Cc2nc(N)nc(Nc3ccccc3)n2
InChi:	InChI=1S/C17H20N6S/c1-12-8-9-24-14(12)10-23(2)11-15-20-16(18)22-17(21-15)19-13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3,(H3,18,19,20,21,22)
Definition date:	2022-10-14
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	6-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-~{N}4-phenyl-1,3,5-triazine-2,4-diamine

Q8N

Q8N
Name:	6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
Formula:	C15 H17 N7 S
SMILES:	Cn1ccnc1SCc2nc(N)nc(Nc3cccc(C)c3)n2
InChi:	InChI=1S/C15H17N7S/c1-10-4-3-5-11(8-10)18-14-20-12(19-13(16)21-14)9-23-15-17-6-7-22(15)2/h3-8H,9H2,1-2H3,(H3,16,18,19,20,21)
Definition date:	2022-10-17
Last modified:	2023-01-27
Release date:	2023-02-01
Identifier:	6-[(1-methylimidazol-2-yl)sulfanylmethyl]-~{N}4-(3-methylphenyl)-1,3,5-triazine-2,4-diamine

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222415

數據於2024-07-10公開中

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