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A1EBI

A1EBI
Name:	(5Z)-3-(3H-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(E)-hydroxyiminomethyl]imidazol-4-one
Formula:	C19 H13 F2 N5 O3
SMILES:	ON=CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1Cc3cccc4nc[nH]c34
InChi:	InChI=1S/C19H13F2N5O3/c20-12-4-10(5-13(21)18(12)27)6-15-19(28)26(16(25-15)7-24-29)8-11-2-1-3-14-17(11)23-9-22-14/h1-7,9,27,29H,8H2,(H,22,23)/b15-6-,24-7+
Definition date:	2024-09-05
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(5~{Z})-3-(3~{H}-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-[(~{E})-hydroxyiminomethyl]imidazol-4-one

A1EG2

A1EG2
Name:	3-[2,3-bis(oxidanyl)phenyl]propanoic acid
Formula:	C9 H10 O4
SMILES:	OC(=O)CCc1cccc(O)c1O
InChi:	InChI=1S/C9H10O4/c10-7-3-1-2-6(9(7)13)4-5-8(11)12/h1-3,10,13H,4-5H2,(H,11,12)
Definition date:	2024-12-05
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	3-[2,3-bis(oxidanyl)phenyl]propanoic acid

YNH

YNH
Name:	methyl 3-[2-(2,4-dimethylphenoxy)ethanoylamino]-4-(4-ethylpiperazin-1-yl)benzoate
Formula:	C24 H31 N3 O4
SMILES:	CCN1CCN(CC1)c2ccc(cc2NC(=O)COc3ccc(C)cc3C)C(=O)OC
InChi:	InChI=1S/C24H31N3O4/c1-5-26-10-12-27(13-11-26)21-8-7-19(24(29)30-4)15-20(21)25-23(28)16-31-22-9-6-17(2)14-18(22)3/h6-9,14-15H,5,10-13,16H2,1-4H3,(H,25,28)
Definition date:	2023-12-06
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	methyl 3-[2-(2,4-dimethylphenoxy)ethanoylamino]-4-(4-ethylpiperazin-1-yl)benzoate

ZVA

ZVA
Name:	(6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
Formula:	C21 H24 F N7 O2
SMILES:	CC(C)(O)C(F)CNC(=O)c1cnc(cc1NC(C)C)n1ncc2cc(cnc21)C#N
InChi:	InChI=1S/C21H24FN7O2/c1-12(2)28-16-6-18(29-19-14(9-27-29)5-13(7-23)8-25-19)24-10-15(16)20(30)26-11-17(22)21(3,4)31/h5-6,8-10,12,17,31H,11H2,1-4H3,(H,24,28)(H,26,30)/t17-/m1/s1
Definition date:	2023-04-06
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(6M)-6-(5-cyano-1H-pyrazolo[3,4-b]pyridin-1-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide

ZVD

ZVD
Name:	N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoropyrimidin-4-yl)amino]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
Formula:	C18 H24 F2 N6 O2
SMILES:	Fc1cncnc1Nc1cc(NC(C)C)c(cn1)C(=O)NCC(F)C(C)(C)O
InChi:	InChI=1S/C18H24F2N6O2/c1-10(2)25-13-5-15(26-16-12(19)7-21-9-24-16)22-6-11(13)17(27)23-8-14(20)18(3,4)28/h5-7,9-10,14,28H,8H2,1-4H3,(H,23,27)(H2,21,22,24,25,26)/t14-/m1/s1
Definition date:	2023-04-06
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-6-[(5-fluoropyrimidin-4-yl)amino]-4-[(propan-2-yl)amino]pyridine-3-carboxamide

ZVG

ZVG
Name:	6-[(5-cyanopyrimidin-2-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide
Formula:	C19 H24 F N7 O2
SMILES:	CC(C)(O)C(F)CNC(=O)c1cnc(Nc2ncc(cn2)C#N)cc1NC(C)C
InChi:	InChI=1S/C19H24FN7O2/c1-11(2)26-14-5-16(27-18-24-7-12(6-21)8-25-18)22-9-13(14)17(28)23-10-15(20)19(3,4)29/h5,7-9,11,15,29H,10H2,1-4H3,(H,23,28)(H2,22,24,25,26,27)/t15-/m1/s1
Definition date:	2023-04-06
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	6-[(5-cyanopyrimidin-2-yl)amino]-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(propan-2-yl)amino]pyridine-3-carboxamide

G1V

G1V
Name:	N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2,6-bis(chloranyl)phenyl]carbonyl-4-[[2,6-bis(chloranyl)phenyl]carbonylamino]pyrazole-3-carboxamide
Formula:	C23 H17 Cl4 N5 O3
SMILES:	Clc1cccc(Cl)c1C(=O)Nc2cn(nc2C(=O)NC3[CH]4CNC[CH]34)C(=O)c5c(Cl)cccc5Cl
InChi:	InChI=1S/C23H17Cl4N5O3/c24-12-3-1-4-13(25)17(12)21(33)29-16-9-32(23(35)18-14(26)5-2-6-15(18)27)31-20(16)22(34)30-19-10-7-28-8-11(10)19/h1-6,9-11,19,28H,7-8H2,(H,29,33)(H,30,34)/t10-,11+,19+
Synonyms:	N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-(2,6-dichlorobenzamido)-1-(2,6-dichlorobenzoyl)-1H-pyrazole-3-carboxamide
Definition date:	2023-07-20
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	~{N}-[(1~{R},5~{S})-3-azabicyclo[3.1.0]hexan-6-yl]-1-[2,6-bis(chloranyl)phenyl]carbonyl-4-[[2,6-bis(chloranyl)phenyl]carbonylamino]pyrazole-3-carboxamide

A1ATU

A1ATU
Name:	4-(3-methylanilino)-N-[(propan-2-yl)carbamoyl]pyridine-3-sulfonamide
Formula:	C16 H20 N4 O3 S
SMILES:	O=S(=O)(NC(=O)NC(C)C)c1cnccc1Nc1cc(C)ccc1
InChi:	InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21)
Definition date:	2024-05-31
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	4-(3-methylanilino)-N-[(propan-2-yl)carbamoyl]pyridine-3-sulfonamide

A1AVY

A1AVY
Name:	1-(5-{4-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one
Formula:	C20 H21 F3 N4 O3 S
SMILES:	O=S(=O)(c1cc2CCN(C(C)=O)c2cc1)N1CCN(CC1)c1cccc(n1)C(F)(F)F
InChi:	InChI=1S/C20H21F3N4O3S/c1-14(28)27-8-7-15-13-16(5-6-17(15)27)31(29,30)26-11-9-25(10-12-26)19-4-2-3-18(24-19)20(21,22)23/h2-6,13H,7-12H2,1H3
Definition date:	2024-06-24
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	1-(5-{4-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one

A1AVZ

A1AVZ
Name:	1-(5-{4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one
Formula:	C20 H21 F3 N4 O3 S
SMILES:	O=S(=O)(c1cc2CCN(C(C)=O)c2cc1)N1CCN(CC1)c1cc(ccn1)C(F)(F)F
InChi:	InChI=1S/C20H21F3N4O3S/c1-14(28)27-7-5-15-12-17(2-3-18(15)27)31(29,30)26-10-8-25(9-11-26)19-13-16(4-6-24-19)20(21,22)23/h2-4,6,12-13H,5,7-11H2,1H3
Definition date:	2024-06-24
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	1-(5-{4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one

A1A2Z

A1A2Z
Name:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tryptophan
Formula:	C19 H22 N3 O7 P
SMILES:	O=P(O)(O)OCc1cnc(C)c(O)c1CNC(Cc1c[NH]c2ccccc21)C(=O)O
InChi:	InChI=1S/C19H22N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-8,17,21-23H,6,9-10H2,1H3,(H,24,25)(H2,26,27,28)/t17-/m0/s1
Definition date:	2024-08-21
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tryptophan

A1A4F

A1A4F
Name:	N-[3-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-[(1H-imidazol-1-yl)methyl]benzene-1-sulfonamide
Formula:	C20 H25 N5 O2 S
SMILES:	O=S(=O)(Nc1cc(CC2CCCCC2)n[NH]1)c1ccccc1Cn1ccnc1
InChi:	InChI=1S/C20H25N5O2S/c26-28(27,19-9-5-4-8-17(19)14-25-11-10-21-15-25)24-20-13-18(22-23-20)12-16-6-2-1-3-7-16/h4-5,8-11,13,15-16H,1-3,6-7,12,14H2,(H2,22,23,24)
Definition date:	2024-09-03
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	N-[3-(cyclohexylmethyl)-1H-pyrazol-5-yl]-2-[(1H-imidazol-1-yl)methyl]benzene-1-sulfonamide

A1A79

A1A79
Name:	7-[(3xi,5R)-5-C-(3,4-dichlorophenyl)-3-C-methyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
Formula:	C18 H18 Cl2 N4 O4
SMILES:	Clc1ccc(cc1Cl)C(O)C1OC(n2ccc3c(N)ncnc32)C(O)C1(C)O
InChi:	InChI=1S/C18H18Cl2N4O4/c1-18(27)13(26)17(24-5-4-9-15(21)22-7-23-16(9)24)28-14(18)12(25)8-2-3-10(19)11(20)6-8/h2-7,12-14,17,25-27H,1H3,(H2,21,22,23)/t12-,13+,14-,17-,18+/m1/s1
Definition date:	2024-09-19
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	7-[(3xi,5R)-5-C-(3,4-dichlorophenyl)-3-C-methyl-beta-D-ribofuranosyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

VBL

VBL
Name:	(2~{S},3~{R})-2-pentyloctane-1,3-diol
Formula:	C13 H28 O2
SMILES:	CCCCC[CH](O)[CH](CO)CCCCC
InChi:	InChI=1S/C13H28O2/c1-3-5-7-9-12(11-14)13(15)10-8-6-4-2/h12-15H,3-11H2,1-2H3/t12-,13+/m0/s1
Definition date:	2023-09-11
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(2~{S},3~{R})-2-pentyloctane-1,3-diol

VU0

VU0
Name:	(1~{S},2~{R},4~{R})-2-azanylbicyclo[2.2.1]heptane-2-carboxylic acid
Formula:	C8 H13 N O2
SMILES:	N[C]1(C[CH]2CC[CH]1C2)C(O)=O
InChi:	InChI=1S/C8H13NO2/c9-8(7(10)11)4-5-1-2-6(8)3-5/h5-6H,1-4,9H2,(H,10,11)/t5-,6+,8-/m1/s1
Definition date:	2023-08-18
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(1~{S},2~{R},4~{R})-2-azanylbicyclo[2.2.1]heptane-2-carboxylic acid

VUC

VUC
Name:	(2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
Formula:	C13 H18 Cl2 N2 O2
SMILES:	N[CH](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O
InChi:	InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1
Synonyms:	melphalan
Definition date:	2023-08-18
Last modified:	2025-02-07
Release date:	2025-02-12
Identifier:	(2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

A1LXR

A1LXR
Name:	Cer(d18:0/20:0)
Formula:	C38 H77 N O3
SMILES:	CCCCCCCCCCCCCCCCCCCC(=O)N[CH](CO)[CH](O)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C38H77NO3/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-30-32-34-38(42)39-36(35-40)37(41)33-31-29-27-25-23-21-16-14-12-10-8-6-4-2/h36-37,40-41H,3-35H2,1-2H3,(H,39,42)/t36-,37+/m0/s1
Synonyms:	N-(eicosanoyl)-dihydroceramide
Definition date:	2024-02-05
Last modified:	2025-02-06
Release date:	2025-02-05
Identifier:	~{N}-[(2~{S},3~{R})-1,3-bis(oxidanyl)octadecan-2-yl]icosanamide

MCO

MCO
Name:	1-(3-MERCAPTO-2-METHYL-PROPIONYL)-PYRROLIDINE-2-CARBOXYLIC ACID
Formula:	C9 H15 N O3 S
SMILES:	OC(=O)C1CCCN1C(=O)C(C)CS
InChi:	InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7-/m1/s1
Definition date:	2001-08-28
Last modified:	2025-02-06
Identifier:	1-[(2S)-2-methyl-3-sulfanylpropanoyl]-D-proline

PSE

PSE
Name:	O-PHOSPHOETHANOLAMINE
Formula:	C3 H10 N O5 P
SMILES:	O=P(O)(O)OCC(N)CO
InChi:	InChI=1S/C3H10NO5P/c4-3(1-5)2-9-10(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/t3-/m1/s1
Definition date:	1999-07-08
Last modified:	2025-02-05
Identifier:	(2R)-2-amino-3-hydroxypropyl dihydrogen phosphate

9Y6

9Y6
Name:	(2E)-3-phenylprop-2-enal
Formula:	C9 H8 O
SMILES:	c1cccc(c1)C=[C@H]C=O
InChi:	InChI=1S/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
Synonyms:	Trans-Cinnamaldehyde
Definition date:	2018-08-29
Last modified:	2025-02-03
Release date:	2019-08-14
Identifier:	(2E)-3-phenylprop-2-enal

ZSI

ZSI
Name:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-[3-(methylcarbamoyl)phenyl]-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)
Formula:	C38 H46 N10 O17 P2
SMILES:	CNC(=O)c1cccc(c1)C1CC(O)N2c3cc(C)c(C)cc3N(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C3=NC(=O)NC(=O)C123
InChi:	InChI=1S/C38H46N10O17P2/c1-16-7-21-22(8-17(16)2)48-26(51)10-20(18-5-4-6-19(9-18)33(55)40-3)38(48)35(44-37(57)45-36(38)56)46(21)11-23(49)28(52)24(50)12-62-66(58,59)65-67(60,61)63-13-25-29(53)30(54)34(64-25)47-15-43-27-31(39)41-14-42-32(27)47/h4-9,14-15,20,23-26,28-30,34,49-54H,10-13H2,1-3H3,(H,40,55)(H,58,59)(H,60,61)(H2,39,41,42)(H,45,56,57)/t20-,23-,24+,25+,26+,28-,29+,30+,34+,38-/m0/s1
Definition date:	2023-03-29
Last modified:	2025-01-31
Release date:	2025-02-05
Identifier:	[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2R,3S,4S)-2,3,4-trihydroxy-5-[(1R,3S,3aS,13R)-1-hydroxy-10,11-dimethyl-3-[3-(methylcarbamoyl)phenyl]-4,6-dioxo-2,3,5,6-tetrahydro-1H-benzo[g]pyrrolo[2,1-e]pteridin-8(4H)-yl]pentyl dihydrogen diphosphate (non-preferred name)

A1IUK

A1IUK
Name:	1-[2-[5-[1-[bis(fluoranyl)methyl]-5-methyl-pyrazol-4-yl]-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one
Formula:	C23 H19 F4 N7 O
SMILES:	CCC(=O)N1Cc2nc(n(c3ccncn3)c2C1)c4cc(c(F)cc4F)c5cnn(C(F)F)c5C
InChi:	InChI=1S/C23H19F4N7O/c1-3-21(35)32-9-18-19(10-32)33(20-4-5-28-11-29-20)22(31-18)14-6-13(16(24)7-17(14)25)15-8-30-34(12(15)2)23(26)27/h4-8,11,23H,3,9-10H2,1-2H3
Definition date:	2024-11-20
Last modified:	2025-01-31
Release date:	2025-02-05
Identifier:	1-[2-[5-[1-[bis(fluoranyl)methyl]-5-methyl-pyrazol-4-yl]-2,4-bis(fluoranyl)phenyl]-3-pyrimidin-4-yl-4,6-dihydropyrrolo[3,4-d]imidazol-5-yl]propan-1-one

A1IWV

A1IWV
Name:	(3~{R})-piperidin-3-ol
Formula:	C5 H11 N O
SMILES:	O[CH]1CCCNC1
InChi:	InChI=1S/C5H11NO/c7-5-2-1-3-6-4-5/h5-7H,1-4H2/t5-/m1/s1
Definition date:	2024-12-19
Last modified:	2025-01-31
Release date:	2025-02-05
Identifier:	(3~{R})-piperidin-3-ol

A1IWW

A1IWW
Name:	2-methyl-~{N}'-oxidanyl-propanimidamide
Formula:	C4 H10 N2 O
SMILES:	CC(C)C(N)=NO
InChi:	InChI=1S/C4H10N2O/c1-3(2)4(5)6-7/h3,7H,1-2H3,(H2,5,6)
Definition date:	2024-12-19
Last modified:	2025-01-31
Release date:	2025-02-05
Identifier:	2-methyl-~{N}'-oxidanyl-propanimidamide

A1H2V

A1H2V
Name:	[(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] octadecanoate
Formula:	C40 H79 O10 P
SMILES:	CCCCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](O)CO)OC(=O)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C40H79O10P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(43)47-35-38(36-49-51(45,46)48-34-37(42)33-41)50-40(44)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h37-38,41-42H,3-36H2,1-2H3,(H,45,46)/t37-,38-/m1/s1
Synonyms:	(2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL
Definition date:	2024-01-22
Last modified:	2025-01-31
Release date:	2025-02-05
Identifier:	[(2~{R})-3-[[(2~{R})-2,3-bis(oxidanyl)propoxy]-oxidanyl-phosphoryl]oxy-2-hexadecanoyloxy-propyl] octadecanoate

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238582

數據於2025-07-09公開中

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