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A1A9V

A1A9V
Name:	(2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Formula:	C14 H21 N5 O
SMILES:	OCC(Nc1ncnc2[NH]ccc21)CN1CCCCC1
InChi:	InChI=1S/C14H21N5O/c20-9-11(8-19-6-2-1-3-7-19)18-14-12-4-5-15-13(12)16-10-17-14/h4-5,10-11,20H,1-3,6-9H2,(H2,15,16,17,18)/t11-/m0/s1
Definition date:	2024-09-24
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2S)-3-(piperidin-1-yl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

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

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

A1D87

A1D87
Name:	6-[(6-chloranyl-2-propan-2-yl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione
Formula:	C25 H22 Cl F3 N8 O2
SMILES:	CC(C)n1cc2cc(NC3=CC(=O)N(Cc4ncn(C)n4)C(=O)N3Cc5cc(F)c(F)cc5F)c(Cl)cc2n1
InChi:	InChI=1S/C25H22ClF3N8O2/c1-13(2)37-10-15-5-21(16(26)6-20(15)32-37)31-23-8-24(38)36(11-22-30-12-34(3)33-22)25(39)35(23)9-14-4-18(28)19(29)7-17(14)27/h4-8,10,12-13,31H,9,11H2,1-3H3
Definition date:	2024-06-12
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	6-[(6-chloranyl-2-propan-2-yl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]pyrimidine-2,4-dione

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

A1D8S

A1D8S
Name:	(2~{S},4~{S})-4-[(2~{S})-2-azanyl-3-azanylidene-propyl]-5-oxidanylidene-pyrrolidine-2-carboxylic acid
Formula:	C8 H13 N3 O3
SMILES:	N[CH](C[CH]1C[CH](NC1=O)C(O)=O)C=N
InChi:	InChI=1S/C8H13N3O3/c9-3-5(10)1-4-2-6(8(13)14)11-7(4)12/h3-6,9H,1-2,10H2,(H,11,12)(H,13,14)/b9-3-/t4-,5-,6-/m0/s1
Synonyms:	(2R)-2-acetamido-3-sulfanyl-propanoic acid
Definition date:	2024-06-06
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(2~{S},4~{S})-4-[(2~{S})-2-azanyl-3-azanylidene-propyl]-5-oxidanylidene-pyrrolidine-2-carboxylic 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

A1L2A

A1L2A
Name:	2-methyl-5-(4-methylpiperazin-1-yl)-~{N}-(1-quinolin-4-ylcyclopropyl)benzamide
Formula:	C25 H28 N4 O
SMILES:	CN1CCN(CC1)c2ccc(C)c(c2)C(=O)NC3(CC3)c4ccnc5ccccc45
InChi:	InChI=1S/C25H28N4O/c1-18-7-8-19(29-15-13-28(2)14-16-29)17-21(18)24(30)27-25(10-11-25)22-9-12-26-23-6-4-3-5-20(22)23/h3-9,12,17H,10-11,13-16H2,1-2H3,(H,27,30)
Definition date:	2024-06-06
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-methyl-5-(4-methylpiperazin-1-yl)-~{N}-(1-quinolin-4-ylcyclopropyl)benzamide

A1L76

A1L76
Name:	(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-bis(prop-2-enyl)silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid
Formula:	C31 H44 O6 Si
SMILES:	CCC(O)(CC)COc1ccc(cc1C)[Si](CC=C)(CC=C)c2ccc(OC[CH](O)CCC(O)=O)c(C)c2
InChi:	InChI=1S/C31H44O6Si/c1-7-17-38(18-8-2,27-13-15-29(24(6)20-27)37-22-31(35,9-3)10-4)26-12-14-28(23(5)19-26)36-21-25(32)11-16-30(33)34/h7-8,12-15,19-20,25,32,35H,1-2,9-11,16-18,21-22H2,3-6H3,(H,33,34)/t25-/m1/s1
Definition date:	2025-02-27
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-bis(prop-2-enyl)silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid

A1L77

A1L77
Name:	(4~{S})-5-[4-[dibutyl-[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid
Formula:	C33 H52 O6 Si
SMILES:	CCCC[Si](CCCC)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(OCC(O)(CC)CC)c(C)c2
InChi:	InChI=1S/C33H52O6Si/c1-7-11-19-40(20-12-8-2,29-15-17-31(26(6)22-29)39-24-33(37,9-3)10-4)28-14-16-30(25(5)21-28)38-23-27(34)13-18-32(35)36/h14-17,21-22,27,34,37H,7-13,18-20,23-24H2,1-6H3,(H,35,36)/t27-/m0/s1
Definition date:	2025-02-27
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(4~{S})-5-[4-[dibutyl-[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid

A1L79

A1L79
Name:	(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-dipropyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid
Formula:	C31 H48 O6 Si
SMILES:	CCC[Si](CCC)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(OCC(O)(CC)CC)c(C)c2
InChi:	InChI=1S/C31H48O6Si/c1-7-17-38(18-8-2,27-13-15-29(24(6)20-27)37-22-31(35,9-3)10-4)26-12-14-28(23(5)19-26)36-21-25(32)11-16-30(33)34/h12-15,19-20,25,32,35H,7-11,16-18,21-22H2,1-6H3,(H,33,34)/t25-/m0/s1
Definition date:	2025-02-27
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-dipropyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid

A1L7Y

A1L7Y
Name:	(4~{S})-5-[2-chloranyl-4-[[3-chloranyl-4-(2-ethyl-2-oxidanyl-butoxy)phenyl]-dimethyl-silyl]phenoxy]-4-oxidanyl-pentanoic acid
Formula:	C25 H34 Cl2 O6 Si
SMILES:	CCC(O)(CC)COc1ccc(cc1Cl)[Si](C)(C)c2ccc(OC[CH](O)CCC(O)=O)c(Cl)c2
InChi:	InChI=1S/C25H34Cl2O6Si/c1-5-25(31,6-2)16-33-23-11-9-19(14-21(23)27)34(3,4)18-8-10-22(20(26)13-18)32-15-17(28)7-12-24(29)30/h8-11,13-14,17,28,31H,5-7,12,15-16H2,1-4H3,(H,29,30)/t17-/m0/s1
Definition date:	2025-02-26
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(4~{S})-5-[2-chloranyl-4-[[3-chloranyl-4-(2-ethyl-2-oxidanyl-butoxy)phenyl]-dimethyl-silyl]phenoxy]-4-oxidanyl-pentanoic acid

A1L7Z

A1L7Z
Name:	(4~{S})-5-[2-ethyl-4-[[3-ethyl-4-(2-ethyl-2-oxidanyl-butoxy)phenyl]-dimethyl-silyl]phenoxy]-4-oxidanyl-pentanoic acid
Formula:	C29 H44 O6 Si
SMILES:	CCc1cc(ccc1OC[CH](O)CCC(O)=O)[Si](C)(C)c2ccc(OCC(O)(CC)CC)c(CC)c2
InChi:	InChI=1S/C29H44O6Si/c1-7-21-17-24(12-14-26(21)34-19-23(30)11-16-28(31)32)36(5,6)25-13-15-27(22(8-2)18-25)35-20-29(33,9-3)10-4/h12-15,17-18,23,30,33H,7-11,16,19-20H2,1-6H3,(H,31,32)/t23-/m0/s1
Definition date:	2025-02-26
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(4~{S})-5-[2-ethyl-4-[[3-ethyl-4-(2-ethyl-2-oxidanyl-butoxy)phenyl]-dimethyl-silyl]phenoxy]-4-oxidanyl-pentanoic acid

A1L8A

A1L8A
Name:	(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-methyl-phenyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid
Formula:	C32 H42 O6 Si
SMILES:	CCC(O)(CC)COc1ccc(cc1C)[Si](C)(c2ccccc2)c3ccc(OC[CH](O)CCC(O)=O)c(C)c3
InChi:	InChI=1S/C32H42O6Si/c1-6-32(36,7-2)22-38-30-17-15-28(20-24(30)4)39(5,26-11-9-8-10-12-26)27-14-16-29(23(3)19-27)37-21-25(33)13-18-31(34)35/h8-12,14-17,19-20,25,33,36H,6-7,13,18,21-22H2,1-5H3,(H,34,35)/t25?,39-/m1/s1
Definition date:	2025-02-27
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-methyl-phenyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid

A1L8B

A1L8B
Name:	(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-methyl-propyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid
Formula:	C29 H44 O6 Si
SMILES:	CCC[Si](C)(c1ccc(OC[CH](O)CCC(O)=O)c(C)c1)c2ccc(OCC(O)(CC)CC)c(C)c2
InChi:	InChI=1S/C29H44O6Si/c1-7-16-36(6,25-12-14-27(22(5)18-25)35-20-29(33,8-2)9-3)24-11-13-26(21(4)17-24)34-19-23(30)10-15-28(31)32/h11-14,17-18,23,30,33H,7-10,15-16,19-20H2,1-6H3,(H,31,32)/t23-,36+/m0/s1
Definition date:	2025-02-27
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	(4~{S})-5-[4-[[4-(2-ethyl-2-oxidanyl-butoxy)-3-methyl-phenyl]-methyl-propyl-silyl]-2-methyl-phenoxy]-4-oxidanyl-pentanoic acid

A1LUZ

A1LUZ
Name:	2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]ethanoic acid
Formula:	C5 H3 N O4 S
SMILES:	OC(=O)C=C1SC(=O)NC1=O
InChi:	InChI=1S/C5H3NO4S/c7-3(8)1-2-4(9)6-5(10)11-2/h1H,(H,7,8)(H,6,9,10)
Definition date:	2023-12-13
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-5-ylidene]ethanoic 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

A1IIH

A1IIH
Name:	3-[2,2-bis(fluoranyl)-10,12-dimethyl-1$l^{4},3-diaza-2$l^{4}-boratricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]-~{N}-[2-[2-[[2-[(6-oxidanylidene-7-oxa-2,5-diazaspiro[3.4]octan-2-yl)carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]ethyl]propanamide
Formula:	C35 H41 B F2 N6 O5
SMILES:	CC1=CC(=[N+]2C1=Cc3ccc(CCC(=O)NCCOc4ccccc4CC5CC6(C5)CN(C6)C(=O)N7CC8(COC(=O)N8)C7)n3[B-]2(F)F)C
InChi:	InChI=1S/C35H41BF2N6O5/c1-23-13-24(2)43-29(23)15-28-8-7-27(44(28)36(43,37)38)9-10-31(45)39-11-12-48-30-6-4-3-5-26(30)14-25-16-34(17-25)18-41(19-34)33(47)42-20-35(21-42)22-49-32(46)40-35/h3-8,13,15,25H,9-12,14,16-22H2,1-2H3,(H,39,45)(H,40,46)
Definition date:	2024-07-17
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	3-[2,2-bis(fluoranyl)-10,12-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.0^{3,7}]dodeca-1(12),4,6,8,10-pentaen-4-yl]-~{N}-[2-[2-[[2-[(6-oxidanylidene-7-oxa-2,5-diazaspiro[3.4]octan-2-yl)carbonyl]-2-azaspiro[3.3]heptan-6-yl]methyl]phenoxy]ethyl]propanamide

A1IIO

A1IIO
Name:	5-chloranylpyrazine-2-carbonitrile
Formula:	C5 H2 Cl N3
SMILES:	Clc1cnc(cn1)C#N
InChi:	InChI=1S/C5H2ClN3/c6-5-3-8-4(1-7)2-9-5/h2-3H
Synonyms:	2-chloro-5-cyanopyrazine
Definition date:	2024-07-17
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	5-chloranylpyrazine-2-carbonitrile

A1IJS

A1IJS
Name:	methyl 2-[(5~{R})-6-methyl-7-oxidanylidene-5~{H}-pyrrolo[3,4-b]pyridin-5-yl]ethanoate
Formula:	C11 H12 N2 O3
SMILES:	COC(=O)C[CH]1N(C)C(=O)c2ncccc12
InChi:	InChI=1S/C11H12N2O3/c1-13-8(6-9(14)16-2)7-4-3-5-12-10(7)11(13)15/h3-5,8H,6H2,1-2H3/t8-/m0/s1
Definition date:	2024-08-01
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	methyl 2-[(5~{R})-6-methyl-7-oxidanylidene-5~{H}-pyrrolo[3,4-b]pyridin-5-yl]ethanoate

A1IY9

A1IY9
Name:	(S)-Fenoprofenoyl-CoA
Formula:	C36 H48 N7 O18 P3 S
SMILES:	C[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4cccc(Oc5ccccc5)c4
InChi:	InChI=1S/C36H48N7O18P3S/c1-21(22-8-7-11-24(16-22)58-23-9-5-4-6-10-23)35(48)65-15-14-38-26(44)12-13-39-33(47)30(46)36(2,3)18-57-64(54,55)61-63(52,53)56-17-25-29(60-62(49,50)51)28(45)34(59-25)43-20-42-27-31(37)40-19-41-32(27)43/h4-11,16,19-21,25,28-30,34,45-46H,12-15,17-18H2,1-3H3,(H,38,44)(H,39,47)(H,52,53)(H,54,55)(H2,37,40,41)(H2,49,50,51)/t21-,25-,28+,29+,30-,34+/m0/s1
Synonyms:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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-(3-phenoxyphenyl)propanethioate
Definition date:	2025-01-22
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},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-(3-phenoxyphenyl)propanethioate

A1IZA

A1IZA
Name:	(S)-Flurbiprofenoyl-CoA
Formula:	C36 H47 F N7 O17 P3 S
SMILES:	C[CH](C(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)c4ccc(c(F)c4)c5ccccc5
InChi:	InChI=1S/C36H47FN7O17P3S/c1-20(22-9-10-23(24(37)15-22)21-7-5-4-6-8-21)35(49)65-14-13-39-26(45)11-12-40-33(48)30(47)36(2,3)17-58-64(55,56)61-63(53,54)57-16-25-29(60-62(50,51)52)28(46)34(59-25)44-19-43-27-31(38)41-18-42-32(27)44/h4-10,15,18-20,25,28-30,34,46-47H,11-14,16-17H2,1-3H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t20-,25+,28+,29+,30-,34+/m0/s1
Synonyms:	~{S}-[2-[3-[[(2~{R})-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-(3-fluoranyl-4-phenyl-phenyl)propanethioate
Definition date:	2025-01-22
Last modified:	2025-06-06
Release date:	2025-06-11
Identifier:	~{S}-[2-[3-[[(2~{R})-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-(3-fluoranyl-4-phenyl-phenyl)propanethioate

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