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OY9

OY9
Name:	3-({3-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
Formula:	C22 H19 Cl N4 O
SMILES:	Clc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
InChi:	InChI=1S/C22H19ClN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2
Definition date:	2022-05-19
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	3-({3-[(4-chlorophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile

LAW

LAW
Name:	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-ethanesulfonamide
Formula:	C25 H32 N12 O9 S
SMILES:	NCC[S](=O)(=O)NC[CH]1O[CH]([CH](O)[CH]1O)n2c(nc3c(N)ncnc23)C#CCOC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6c(N)ncnc56
InChi:	InChI=1S/C25H32N12O9S/c26-3-5-47(42,43)34-6-11-16(38)19(41)25(45-11)37-13(35-15-21(28)30-9-32-23(15)37)2-1-4-44-7-12-17(39)18(40)24(46-12)36-10-33-14-20(27)29-8-31-22(14)36/h8-12,16-19,24-25,34,38-41H,3-7,26H2,(H2,27,29,31)(H2,28,30,32)/t11-,12-,16-,17-,18-,19-,24-,25-/m1/s1
Definition date:	2022-06-29
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	~{N}-[[(2~{R},3~{S},4~{R},5~{R})-5-[8-[3-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy]prop-1-ynyl]-6-azanyl-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl]-2-azanyl-ethanesulfonamide

Q8C

Q8C
Name:	N-benzyladenosine
Formula:	C17 H19 N5 O4
SMILES:	OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O
InChi:	InChI=1S/C17H19N5O4/c23-7-11-13(24)14(25)17(26-11)22-9-21-12-15(19-8-20-16(12)22)18-6-10-4-2-1-3-5-10/h1-5,8-9,11,13-14,17,23-25H,6-7H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
Definition date:	2022-06-01
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-benzyladenosine

Q8L

Q8L
Name:	Piclidenoson
Formula:	C18 H19 I N6 O4
SMILES:	Ic1cccc(c1)CNc1ncnc2c1ncn2C1OC(C(O)C1O)C(=O)NC
InChi:	InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
Definition date:	2022-06-01
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	(2S,3S,4R,5R)-3,4-dihydroxy-5-(6-{[(3-iodophenyl)methyl]amino}-9H-purin-9-yl)-N-methyloxolane-2-carboxamide (non-preferred name)

Q8R

Q8R
Name:	N-(2-phenylethyl)adenosine
Formula:	C18 H21 N5 O4
SMILES:	OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O
InChi:	InChI=1S/C18H21N5O4/c24-8-12-14(25)15(26)18(27-12)23-10-22-13-16(20-9-21-17(13)23)19-7-6-11-4-2-1-3-5-11/h1-5,9-10,12,14-15,18,24-26H,6-8H2,(H,19,20,21)/t12-,14-,15-,18-/m1/s1
Definition date:	2022-06-01
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-(2-phenylethyl)adenosine

Q8Y

Q8Y
Name:	N-(3-phenylpropyl)adenosine
Formula:	C19 H23 N5 O4
SMILES:	OCC1OC(n2cnc3c(NCCCc4ccccc4)ncnc32)C(O)C1O
InChi:	InChI=1S/C19H23N5O4/c25-9-13-15(26)16(27)19(28-13)24-11-23-14-17(21-10-22-18(14)24)20-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11,13,15-16,19,25-27H,4,7-9H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
Definition date:	2022-06-01
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-(3-phenylpropyl)adenosine

Q9W

Q9W
Name:	N-(4-phenylbutyl)adenosine
Formula:	C20 H25 N5 O4
SMILES:	OCC1OC(n2cnc3c(NCCCCc4ccccc4)ncnc32)C(O)C1O
InChi:	InChI=1S/C20H25N5O4/c26-10-14-16(27)17(28)20(29-14)25-12-24-15-18(22-11-23-19(15)25)21-9-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,11-12,14,16-17,20,26-28H,4-5,8-10H2,(H,21,22,23)/t14-,16-,17-,20-/m1/s1
Definition date:	2022-06-03
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-(4-phenylbutyl)adenosine

QA2

QA2
Name:	N-[2-(4-aminophenyl)ethyl]adenosine
Formula:	C18 H22 N6 O4
SMILES:	Nc1ccc(cc1)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:	InChI=1S/C18H22N6O4/c19-11-3-1-10(2-4-11)5-6-20-16-13-17(22-8-21-16)24(9-23-13)18-15(27)14(26)12(7-25)28-18/h1-4,8-9,12,14-15,18,25-27H,5-7,19H2,(H,20,21,22)/t12-,14-,15-,18-/m1/s1
Definition date:	2022-06-03
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[2-(4-aminophenyl)ethyl]adenosine

QA6

QA6
Name:	N-[3-(4-hydroxyphenyl)propyl]adenosine
Formula:	C19 H23 N5 O5
SMILES:	Oc1ccc(cc1)CCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
InChi:	InChI=1S/C19H23N5O5/c25-8-13-15(27)16(28)19(29-13)24-10-23-14-17(21-9-22-18(14)24)20-7-1-2-11-3-5-12(26)6-4-11/h3-6,9-10,13,15-16,19,25-28H,1-2,7-8H2,(H,20,21,22)/t13-,15-,16-,19-/m1/s1
Definition date:	2022-06-03
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[3-(4-hydroxyphenyl)propyl]adenosine

LDI

LDI
Name:	1-[2-(benzylamino)ethyl]-N-hydroxypiperidine-4-carboxamide
Formula:	C15 H23 N3 O2
SMILES:	ONC(=O)C1CCN(CCNCc2ccccc2)CC1
InChi:	InChI=1S/C15H23N3O2/c19-15(17-20)14-6-9-18(10-7-14)11-8-16-12-13-4-2-1-3-5-13/h1-5,14,16,20H,6-12H2,(H,17,19)
Definition date:	2022-03-02
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	1-[2-(benzylamino)ethyl]-N-hydroxypiperidine-4-carboxamide

QBU

QBU
Name:	N-(5-phenylpentyl)adenosine
Formula:	C21 H27 N5 O4
SMILES:	OCC1OC(n2cnc3c(NCCCCCc4ccccc4)ncnc32)C(O)C1O
InChi:	InChI=1S/C21H27N5O4/c27-11-15-17(28)18(29)21(30-15)26-13-25-16-19(23-12-24-20(16)26)22-10-6-2-5-9-14-7-3-1-4-8-14/h1,3-4,7-8,12-13,15,17-18,21,27-29H,2,5-6,9-11H2,(H,22,23,24)/t15-,17-,18-,21-/m1/s1
Definition date:	2022-06-06
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-(5-phenylpentyl)adenosine

P3O

P3O
Name:	3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile
Formula:	C23 H21 Cl N4 O2
SMILES:	Clc1ccc(cc1)CN1C(=O)C=2CN(CCC=2N(C)C1=O)Cc1cccc(C#N)c1
InChi:	InChI=1S/C23H21ClN4O2/c1-26-21-9-10-27(13-18-4-2-3-17(11-18)12-25)15-20(21)22(29)28(23(26)30)14-16-5-7-19(24)8-6-16/h2-8,11H,9-10,13-15H2,1H3
Definition date:	2022-05-24
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	3-({3-[(4-chlorophenyl)methyl]-1-methyl-2,4-dioxo-1,3,4,5,7,8-hexahydropyrido[4,3-d]pyrimidin-6(2H)-yl}methyl)benzonitrile

PJF

PJF
Name:	3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile
Formula:	C24 H22 Cl N5 O
SMILES:	Clc1ccc(cc1)CN1C2=NCCN2C=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
InChi:	InChI=1S/C24H22ClN5O/c25-20-6-4-17(5-7-20)15-30-23(31)21-16-28(14-19-3-1-2-18(12-19)13-26)10-8-22(21)29-11-9-27-24(29)30/h1-7,12H,8-11,14-16H2
Definition date:	2022-05-26
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	3-{[(10R)-4-[(4-chlorophenyl)methyl]-5-oxo-1,2,4,5,8,9-hexahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-7(6H)-yl]methyl}benzonitrile

R5K

R5K
Name:	N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide
Formula:	C26 H40 Cl N7 O3
SMILES:	Clc1ccc(cc1)NC(=O)C(=O)NC1CCC2(CCCCC2)N(C1)CCNC(=O)CCCCNC(=N)N
InChi:	InChI=1S/C26H40ClN7O3/c27-19-7-9-20(10-8-19)32-23(36)24(37)33-21-11-14-26(12-3-1-4-13-26)34(18-21)17-16-30-22(35)6-2-5-15-31-25(28)29/h7-10,21H,1-6,11-18H2,(H,30,35)(H,32,36)(H,33,37)(H4,28,29,31)/t21-/m1/s1
Definition date:	2022-06-20
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N~1~-{(3R)-1-[2-(5-carbamimidamidopentanamido)ethyl]-1-azaspiro[5.5]undecan-3-yl}-N~2~-(4-chlorophenyl)ethanediamide

P4I

P4I
Name:	3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile
Formula:	C22 H19 Br N4 O
SMILES:	Brc1ccc(cc1)CN1C=NC=2CCN(Cc3cccc(C#N)c3)CC=2C1=O
InChi:	InChI=1S/C22H19BrN4O/c23-19-6-4-16(5-7-19)13-27-15-25-21-8-9-26(14-20(21)22(27)28)12-18-3-1-2-17(10-18)11-24/h1-7,10,15H,8-9,12-14H2
Definition date:	2022-05-24
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	3-({3-[(4-bromophenyl)methyl]-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6(4H)-yl}methyl)benzonitrile

I2D

I2D
Name:	N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide
Formula:	C23 H19 Cl N4 O
SMILES:	Clc1cccc(c1)CN(c1ccc(cc1)c1c[NH]nc1)C(=O)Cc1cccnc1
InChi:	InChI=1S/C23H19ClN4O/c24-21-5-1-3-18(11-21)16-28(23(29)12-17-4-2-10-25-13-17)22-8-6-19(7-9-22)20-14-26-27-15-20/h1-11,13-15H,12,16H2,(H,26,27)
Definition date:	2022-01-07
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[(3-chlorophenyl)methyl]-N-[4-(1H-pyrazol-4-yl)phenyl]-2-(pyridin-3-yl)acetamide

I2N

I2N
Name:	N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide
Formula:	C27 H20 Cl F N4 O
SMILES:	Fc1cc(cc(Cl)c1)CN(c1ccc(cc1)c1c[NH]cn1)C(=O)Cc1cncc2ccccc21
InChi:	InChI=1S/C27H20ClFN4O/c28-22-9-18(10-23(29)12-22)16-33(24-7-5-19(6-8-24)26-15-31-17-32-26)27(34)11-21-14-30-13-20-3-1-2-4-25(20)21/h1-10,12-15,17H,11,16H2,(H,31,32)
Definition date:	2022-01-07
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	N-[(3-chloro-5-fluorophenyl)methyl]-N-[4-(1H-imidazol-4-yl)phenyl]-2-(isoquinolin-4-yl)acetamide

IZU

IZU
Name:	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid
Formula:	C32 H57 O8 P
SMILES:	C[CH](CCO[P](O)(=O)C[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C32H57O8P/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-10-18-27(6)19-20-39-41(37,38)22-29-31(35)32(36)30(34)28(21-33)40-29/h11,13,15,17,27-36H,7-10,12,14,16,18-22H2,1-6H3,(H,37,38)/b24-13+,25-15-,26-17+/t27-,28+,29-,30+,31+,32-/m0/s1
Definition date:	2022-04-22
Last modified:	2023-01-06
Release date:	2023-01-11
Identifier:	[(2~{R},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]methyl-[(3~{S},6~{E},10~{Z},14~{E})-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphinic acid

Q0X

Q0X
Name:	(Z)-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one
Formula:	C15 H12 O7
SMILES:	Oc1cc(O)c(c(O)c1)C(=O)C(O)=Cc2ccc(O)c(O)c2
InChi:	InChI=1S/C15H12O7/c16-8-5-11(19)14(12(20)6-8)15(22)13(21)4-7-1-2-9(17)10(18)3-7/h1-6,16-21H/b13-4-
Synonyms:	taxifolin chalcone
Definition date:	2022-10-06
Last modified:	2022-12-31
Release date:	2022-11-23
Identifier:	(~{Z})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-1-[2,4,6-tris(oxidanyl)phenyl]prop-2-en-1-one

4IV

4IV
Name:	2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(2-methoxyphenyl)benzamide
Formula:	C20 H20 N2 O4
SMILES:	COc1ccccc1NC(=O)c2ccccc2OCc3c(C)onc3C
InChi:	InChI=1S/C20H20N2O4/c1-13-16(14(2)26-22-13)12-25-18-10-6-4-8-15(18)20(23)21-17-9-5-7-11-19(17)24-3/h4-11H,12H2,1-3H3,(H,21,23)
Definition date:	2022-02-02
Last modified:	2022-12-30
Release date:	2023-01-04
Identifier:	2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(2-methoxyphenyl)benzamide

QDB

QDB
Name:	4-benzoylbenzoic acid
Formula:	C14 H10 O3
SMILES:	OC(=O)c1ccc(cc1)C(=O)c1ccccc1
InChi:	InChI=1S/C14H10O3/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17/h1-9H,(H,16,17)
Definition date:	2022-06-07
Last modified:	2022-12-30
Release date:	2023-01-04
Identifier:	4-benzoylbenzoic acid

4R6

4R6
Name:	~{N}-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide
Formula:	C19 H17 Cl N2 O3
SMILES:	Cc1onc(C)c1COc2ccccc2C(=O)Nc3cccc(Cl)c3
InChi:	InChI=1S/C19H17ClN2O3/c1-12-17(13(2)25-22-12)11-24-18-9-4-3-8-16(18)19(23)21-15-7-5-6-14(20)10-15/h3-10H,11H2,1-2H3,(H,21,23)
Definition date:	2022-02-02
Last modified:	2022-12-30
Release date:	2023-01-04
Identifier:	~{N}-(3-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzamide

4ZI

4ZI
Name:	2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(3-methoxyphenyl)benzamide
Formula:	C20 H20 N2 O4
SMILES:	COc1cccc(NC(=O)c2ccccc2OCc3c(C)onc3C)c1
InChi:	InChI=1S/C20H20N2O4/c1-13-18(14(2)26-22-13)12-25-19-10-5-4-9-17(19)20(23)21-15-7-6-8-16(11-15)24-3/h4-11H,12H2,1-3H3,(H,21,23)
Definition date:	2022-02-02
Last modified:	2022-12-30
Release date:	2023-01-04
Identifier:	2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-~{N}-(3-methoxyphenyl)benzamide

R4I

R4I
Name:	(8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile
Formula:	C29 H30 N4 O2
SMILES:	CCC[CH]1CN(CC(=O)N2CCc3ccccc23)CC4=C1NC(=O)C(=C4c5ccc(C)cc5)C#N
InChi:	InChI=1S/C29H30N4O2/c1-3-6-22-16-32(18-26(34)33-14-13-20-7-4-5-8-25(20)33)17-24-27(21-11-9-19(2)10-12-21)23(15-30)29(35)31-28(22)24/h4-5,7-12,22H,3,6,13-14,16-18H2,1-2H3,(H,31,35)/t22-/m0/s1
Definition date:	2022-11-23
Last modified:	2022-12-29
Release date:	2022-12-28
Identifier:	(8~{S})-6-[2-(2,3-dihydroindol-1-yl)-2-oxidanylidene-ethyl]-4-(4-methylphenyl)-2-oxidanylidene-8-propyl-1,5,7,8-tetrahydro-1,6-naphthyridine-3-carbonitrile

WJ6

WJ6
Name:	1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide
Formula:	C44 H51 N13 O7
SMILES:	Cc1cc(n(CC)n1)C(=O)Nc1nc2cc(C(N)=O)c3oc(C)cc3c2n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(cc(OCCCN3CCOCC3)c21)C(N)=O
InChi:	InChI=1S/C44H51N13O7/c1-6-56-33(19-25(3)51-56)41(60)49-43-48-32-24-30(40(46)59)38-29(21-27(5)64-38)36(32)54(43)12-8-9-13-55-37-31(47-44(55)50-42(61)34-20-26(4)52-57(34)7-2)22-28(39(45)58)23-35(37)63-16-10-11-53-14-17-62-18-15-53/h8-9,19-24H,6-7,10-18H2,1-5H3,(H2,45,58)(H2,46,59)(H,47,50,61)(H,48,49,60)/b9-8+
Definition date:	2022-09-13
Last modified:	2022-12-23
Release date:	2022-12-28
Identifier:	1-[(2E)-4-{5-carbamoyl-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-[3-(morpholin-4-yl)propoxy]-1H-benzimidazol-1-yl}but-2-en-1-yl]-2-[(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)amino]-7-methyl-1H-furo[3,2-e]benzimidazole-5-carboxamide

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數據於2025-10-22公開中

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