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A1A9Y

A1A9Y
Name:	(2R)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C16 H18 N4 O
SMILES:	Cc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C16H18N4O/c1-11-2-4-12(5-3-11)8-13(9-21)20-16-14-6-7-17-15(14)18-10-19-16/h2-7,10,13,21H,8-9H2,1H3,(H2,17,18,19,20)/t13-/m1/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2R)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1A9Z

A1A9Z
Name:	(2S)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C16 H18 N4 O
SMILES:	Cc1ccc(cc1)CC(CO)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C16H18N4O/c1-11-2-4-12(5-3-11)8-13(9-21)20-16-14-6-7-17-15(14)18-10-19-16/h2-7,10,13,21H,8-9H2,1H3,(H2,17,18,19,20)/t13-/m0/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-3-(4-methylphenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1BAA

A1BAA
Name:	2-ethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol
Formula:	C12 H18 N4 O
SMILES:	CCC(CC)(CO)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C12H18N4O/c1-3-12(4-2,7-17)16-11-9-5-6-13-10(9)14-8-15-11/h5-6,8,17H,3-4,7H2,1-2H3,(H2,13,14,15,16)
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-ethyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-1-ol

A1BAB

A1BAB
Name:	(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
Formula:	C17 H18 N4 O
SMILES:	OCC(Nc1ncnc2[NH]ccc21)C1CCc2ccccc21
InChi:	InChI=1S/C17H18N4O/c22-9-15(13-6-5-11-3-1-2-4-12(11)13)21-17-14-7-8-18-16(14)19-10-20-17/h1-4,7-8,10,13,15,22H,5-6,9H2,(H2,18,19,20,21)/t13-,15+/m1/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2R)-2-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol

A1BAE

A1BAE
Name:	(2S)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C14 H15 N5 O
SMILES:	OCC(Cc1ccccn1)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C14H15N5O/c20-8-11(7-10-3-1-2-5-15-10)19-14-12-4-6-16-13(12)17-9-18-14/h1-6,9,11,20H,7-8H2,(H2,16,17,18,19)/t11-/m0/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-3-(pyridin-2-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

A1BAQ

A1BAQ
Name:	[(2R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula:	C13 H18 N4 O
SMILES:	OCC1CC(C)CCN1c1ncnc2[NH]ccc12
InChi:	InChI=1S/C13H18N4O/c1-9-3-5-17(10(6-9)7-18)13-11-2-4-14-12(11)15-8-16-13/h2,4,8-10,18H,3,5-7H2,1H3,(H,14,15,16)/t9-,10+/m0/s1
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	[(2R,4S)-4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

A1BAR

A1BAR
Name:	[(2R,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula:	C13 H18 N4 O
SMILES:	OCC1CCC(C)CN1c1ncnc2[NH]ccc12
InChi:	InChI=1S/C13H18N4O/c1-9-2-3-10(7-18)17(6-9)13-11-4-5-14-12(11)15-8-16-13/h4-5,8-10,18H,2-3,6-7H2,1H3,(H,14,15,16)/t9-,10+/m0/s1
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	[(2R,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

A1BAU

A1BAU
Name:	(1r,4r)-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol
Formula:	C14 H20 N4 O2
SMILES:	OC1CCC(O)(CC1)CNc1ncnc2[NH]cc(C)c21
InChi:	InChI=1S/C14H20N4O2/c1-9-6-15-12-11(9)13(18-8-17-12)16-7-14(20)4-2-10(19)3-5-14/h6,8,10,19-20H,2-5,7H2,1H3,(H2,15,16,17,18)/t10-,14-
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(1r,4r)-1-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol

A1BAV

A1BAV
Name:	4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol
Formula:	C13 H18 N4 O2
SMILES:	OC1(CNc2ncnc3[NH]cc(C)c32)CCOCC1
InChi:	InChI=1S/C13H18N4O2/c1-9-6-14-11-10(9)12(17-8-16-11)15-7-13(18)2-4-19-5-3-13/h6,8,18H,2-5,7H2,1H3,(H2,14,15,16,17)
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	4-{[(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol

A1BAY

A1BAY
Name:	2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
Formula:	C15 H22 N4 O
SMILES:	CC(C)(O)C1N(CCC1(C)C)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C15H22N4O/c1-14(2)6-8-19(13(14)15(3,4)20)12-10-5-7-16-11(10)17-9-18-12/h5,7,9,13,20H,6,8H2,1-4H3,(H,16,17,18)/t13-/m1/s1
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-[(2R)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol

A1BAZ

A1BAZ
Name:	2-[(2S)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol
Formula:	C15 H22 N4 O
SMILES:	CC(C)(O)C1N(CCC1(C)C)c1ncnc2[NH]ccc12
InChi:	InChI=1S/C15H22N4O/c1-14(2)6-8-19(13(14)15(3,4)20)12-10-5-7-16-11(10)17-9-18-12/h5,7,9,13,20H,6,8H2,1-4H3,(H,16,17,18)/t13-/m0/s1
Definition date:	2024-09-25
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-[(2S)-3,3-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-2-yl]propan-2-ol

A1BBQ

A1BBQ
Name:	4-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol
Formula:	C13 H18 N4 O2
SMILES:	OC1(CN(C)c2ncnc3[NH]ccc32)CCOCC1
InChi:	InChI=1S/C13H18N4O2/c1-17(8-13(18)3-6-19-7-4-13)12-10-2-5-14-11(10)15-9-16-12/h2,5,9,18H,3-4,6-8H2,1H3,(H,14,15,16)
Definition date:	2024-10-01
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	4-{[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}oxan-4-ol

A1BBR

A1BBR
Name:	[(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula:	C14 H20 N4 O
SMILES:	OCC1CC(C)(C)CCN1c1ncnc2[NH]ccc12
InChi:	InChI=1S/C14H20N4O/c1-14(2)4-6-18(10(7-14)8-19)13-11-3-5-15-12(11)16-9-17-13/h3,5,9-10,19H,4,6-8H2,1-2H3,(H,15,16,17)/t10-/m0/s1
Definition date:	2024-10-01
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	[(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

A1BBU

A1BBU
Name:	4-[(2R)-2-tert-butylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
Formula:	C14 H20 N4
SMILES:	CC(C)(C)C1CCCN1c1ncnc2[NH]ccc12
InChi:	InChI=1S/C14H20N4/c1-14(2,3)11-5-4-8-18(11)13-10-6-7-15-12(10)16-9-17-13/h6-7,9,11H,4-5,8H2,1-3H3,(H,15,16,17)/t11-/m1/s1
Definition date:	2024-10-01
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	4-[(2R)-2-tert-butylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

A1BBY

A1BBY
Name:	(2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol
Formula:	C10 H14 N4 O
SMILES:	CC(O)C(C)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C10H14N4O/c1-6(7(2)15)14-10-8-3-4-11-9(8)12-5-13-10/h3-7,15H,1-2H3,(H2,11,12,13,14)/t6-,7+/m1/s1
Definition date:	2024-10-01
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol

A1BBZ

A1BBZ
Name:	(2R,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol
Formula:	C10 H14 N4 O
SMILES:	CC(O)C(C)Nc1ncnc2[NH]ccc21
InChi:	InChI=1S/C10H14N4O/c1-6(7(2)15)14-10-8-3-4-11-9(8)12-5-13-10/h3-7,15H,1-2H3,(H2,11,12,13,14)/t6-,7-/m1/s1
Definition date:	2024-10-01
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2R,3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butan-2-ol

A1BCE

A1BCE
Name:	(1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol
Formula:	C13 H18 N4 O2
SMILES:	OC1CCC(O)(CC1)CNc1ncnc2[NH]ccc21
InChi:	InChI=1S/C13H18N4O2/c18-9-1-4-13(19,5-2-9)7-15-12-10-3-6-14-11(10)16-8-17-12/h3,6,8-9,18-19H,1-2,4-5,7H2,(H2,14,15,16,17)/t9-,13-
Definition date:	2024-10-03
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(1r,4r)-1-{[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl}cyclohexane-1,4-diol

A1BLY

A1BLY
Name:	nonadecafluorodecanoic acid
Formula:	C10 H F19 O2
SMILES:	FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:	InChI=1S/C10HF19O2/c11-2(12,1(30)31)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)9(25,26)10(27,28)29/h(H,30,31)
Definition date:	2024-12-17
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	nonadecafluorodecanoic acid

A1BM9

A1BM9
Name:	hentriacontafluorohexadecanoic acid
Formula:	C16 H F31 O2
SMILES:	FC(F)(C(F)(F)C(=O)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChi:	InChI=1S/C16HF31O2/c17-2(18,1(48)49)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)47/h(H,48,49)
Definition date:	2025-01-02
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	hentriacontafluorohexadecanoic acid

A1CBE

A1CBE
Name:	N-(4-{[(3aS,4R,6S,6aR)-6-(3-chlorophenyl)-2-propanoyloctahydrocyclopenta[c]pyrrol-4-yl]oxy}phenyl)acetamide
Formula:	C24 H27 Cl N2 O3
SMILES:	CC(=O)Nc1ccc(cc1)OC1CC(C2CN(CC21)C(=O)CC)c1cccc(Cl)c1
InChi:	InChI=1S/C24H27ClN2O3/c1-3-24(29)27-13-21-20(16-5-4-6-17(25)11-16)12-23(22(21)14-27)30-19-9-7-18(8-10-19)26-15(2)28/h4-11,20-23H,3,12-14H2,1-2H3,(H,26,28)/t20-,21-,22-,23-/m1/s1
Definition date:	2025-05-06
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	N-(4-{[(3aS,4R,6S,6aR)-6-(3-chlorophenyl)-2-propanoyloctahydrocyclopenta[c]pyrrol-4-yl]oxy}phenyl)acetamide

A1D8R

A1D8R
Name:	(2~{S})-2,4-bis(azanyl)-3,3-dimethyl-butanoic acid
Formula:	C6 H14 N2 O2
SMILES:	CC(C)(CN)[CH](N)C(O)=O
InChi:	InChI=1S/C6H14N2O2/c1-6(2,3-7)4(8)5(9)10/h4H,3,7-8H2,1-2H3,(H,9,10)/t4-/m1/s1
Definition date:	2024-06-06
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2~{S})-2,4-bis(azanyl)-3,3-dimethyl-butanoic acid

A1D8Z

A1D8Z
Name:	3,5-bis(trifluoromethyl)aniline
Formula:	C8 H5 F6 N
SMILES:	Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C8H5F6N/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3H,15H2
Synonyms:	3,5-Di(trifluoromethyl)aniline
Definition date:	2024-06-11
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	3,5-bis(trifluoromethyl)aniline

A1EQI

A1EQI
Name:	2-chloranyl-4-[[(3R)-1-[(3S)-7-(ethylamino)-5-fluoranyl-3-methyl-2-oxidanylidene-1H-indol-3-yl]piperidin-3-yl]amino]benzoic acid
Formula:	C23 H26 Cl F N4 O3
SMILES:	CCNc1cc(F)cc2c1NC(=O)[C]2(C)N3CCC[CH](C3)Nc4ccc(C(O)=O)c(Cl)c4
InChi:	InChI=1S/C23H26ClFN4O3/c1-3-26-19-10-13(25)9-17-20(19)28-22(32)23(17,2)29-8-4-5-15(12-29)27-14-6-7-16(21(30)31)18(24)11-14/h6-7,9-11,15,26-27H,3-5,8,12H2,1-2H3,(H,28,32)(H,30,31)/t15-,23+/m1/s1
Definition date:	2025-05-15
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-chloranyl-4-[[(3~{R})-1-[(3~{S})-7-(ethylamino)-5-fluoranyl-3-methyl-2-oxidanylidene-1~{H}-indol-3-yl]piperidin-3-yl]amino]benzoic acid

A1EQX

A1EQX
Name:	2-[3,6-bis[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1H-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic acid
Formula:	C43 H53 N3 O8
SMILES:	CCCCCCOCCOCCNC(=O)c1ccc(C(O)=O)c(c1)C2=C3CC=C(C=C3Oc4cc(ccc24)N5[CH]6CC[CH]5COC6)N7[CH]8CC[CH]7COC8
InChi:	InChI=1S/C43H53N3O8/c1-2-3-4-5-17-50-19-20-51-18-16-44-42(47)28-6-13-35(43(48)49)38(21-28)41-36-14-11-29(45-31-7-8-32(45)25-52-24-31)22-39(36)54-40-23-30(12-15-37(40)41)46-33-9-10-34(46)27-53-26-33/h6,11-14,21-23,31-34H,2-5,7-10,15-20,24-27H2,1H3,(H,44,47)(H,48,49)/t31-,32+,33-,34+
Definition date:	2025-05-27
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-[3,6-bis[(1~{R},5~{S})-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]-1~{H}-xanthen-9-yl]-4-[2-(2-hexoxyethoxy)ethylcarbamoyl]benzoic acid

A1I1O

A1I1O
Name:	Naproxenoyl-CoA
Formula:	C35 H48 N7 O18 P3 S
SMILES:	COc1ccc2ccc(cc2c1)[CH](C)C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O[P](O)(O)=O)n4cnc5c(N)ncnc45
InChi:	InChI=1S/C35H48N7O18P3S/c1-19(21-6-5-20-7-8-23(55-4)14-22(20)13-21)34(47)64-12-11-37-25(43)9-10-38-32(46)29(45)35(2,3)16-57-63(53,54)60-62(51,52)56-15-24-28(59-61(48,49)50)27(44)33(58-24)42-18-41-26-30(36)39-17-40-31(26)42/h5-8,13-14,17-19,24,27-29,33,44-45H,9-12,15-16H2,1-4H3,(H,37,43)(H,38,46)(H,51,52)(H,53,54)(H2,36,39,40)(H2,48,49,50)/t19-,24+,27+,28+,29+,33+/m0/s1
Synonyms:	~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(7-methoxynaphthalen-2-yl)propanethioate
Definition date:	2025-02-10
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{S}-[2-[3-[[(2~{S})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (2~{S})-2-(7-methoxynaphthalen-2-yl)propanethioate

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数据于2025-10-15公开中

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