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XAI

XAI
Name:	(2R)-2,3-dihydroxy-3-methylbutanoic acid
Formula:	C5 H10 O4
SMILES:	O=C(O)C(O)C(C)(C)O
InChi:	InChI=1S/C5H10O4/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/t3-/m0/s1
Definition date:	2023-10-26
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(2R)-2,3-dihydroxy-3-methylbutanoic acid

XS0

XS0
Name:	namodenoson
Formula:	C18 H18 Cl I N6 O4
SMILES:	CNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc23
InChi:	InChI=1S/C18H18ClIN6O4/c1-21-16(29)13-11(27)12(28)17(30-13)26-7-23-10-14(24-18(19)25-15(10)26)22-6-8-3-2-4-9(20)5-8/h2-5,7,11-13,17,27-28H,6H2,1H3,(H,21,29)(H,22,24,25)/t11-,12+,13-,17+/m0/s1
Synonyms:	(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide
Definition date:	2023-11-09
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(2~{S},3~{S},4~{R},5~{R})-5-[2-chloranyl-6-[(3-iodanylphenyl)methylamino]purin-9-yl]-~{N}-methyl-3,4-bis(oxidanyl)oxolane-2-carboxamide

YRV

YRV
Name:	S-[(3-methylphenyl)methyl]-L-cysteine
Formula:	C11 H15 N O2 S
SMILES:	O=C(O)C(N)CSCc1cccc(C)c1
InChi:	InChI=1S/C11H15NO2S/c1-8-3-2-4-9(5-8)6-15-7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m0/s1
Definition date:	2021-03-29
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	S-[(3-methylphenyl)methyl]-L-cysteine

WVQ

WVQ
Name:	N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine
Formula:	C10 H14 N5 O8 P
SMILES:	O=P(O)(O)OCC1OC(NC2=NC(N)=NC(=O)C/2=NC=O)CC1O
InChi:	InChI=1S/C10H14N5O8P/c11-10-14-8(7(12-3-16)9(18)15-10)13-6-1-4(17)5(23-6)2-22-24(19,20)21/h3-6,17H,1-2H2,(H2,19,20,21)(H3,11,13,14,15,18)/b12-7+/t4-,5+,6+/m0/s1
Definition date:	2023-10-16
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	N-[(5E)-2-amino-5-(formylimino)-6-oxo-5,6-dihydropyrimidin-4-yl]-2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosylamine

VI1

VI1
Name:	(1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid
Formula:	C20 H27 N O5 S
SMILES:	O=C(O)C1CCCCC1C(=O)Nc1sc2CCCCCCc2c1C(=O)OC
InChi:	InChI=1S/C20H27NO5S/c1-26-20(25)16-14-10-4-2-3-5-11-15(14)27-18(16)21-17(22)12-8-6-7-9-13(12)19(23)24/h12-13H,2-11H2,1H3,(H,21,22)(H,23,24)/t12-,13-/m1/s1
Definition date:	2023-09-12
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid

WXU

WXU
Name:	3-hydroxy-3-methyl-2-oxobutanoic acid
Formula:	C5 H8 O4
SMILES:	O=C(O)C(=O)C(C)(C)O
InChi:	InChI=1S/C5H8O4/c1-5(2,9)3(6)4(7)8/h9H,1-2H3,(H,7,8)
Definition date:	2023-05-22
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	3-hydroxy-3-methyl-2-oxobutanoic acid

YV6

YV6
Name:	methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate
Formula:	C24 H36 N4 O6 S
SMILES:	O=C(N1CCCC(N1)C(=O)OC)C(Cc1cccc(O)c1)NC(=O)C(NC(=O)CCCS)C(C)C
InChi:	InChI=1S/C24H36N4O6S/c1-15(2)21(26-20(30)10-6-12-35)22(31)25-19(14-16-7-4-8-17(29)13-16)23(32)28-11-5-9-18(27-28)24(33)34-3/h4,7-8,13,15,18-19,21,27,29,35H,5-6,9-12,14H2,1-3H3,(H,25,31)(H,26,30)/t18-,19-,21-/m0/s1
Definition date:	2023-02-22
Last modified:	2024-04-19
Release date:	2023-08-16
Identifier:	methyl (3S)-1-[N-(4-sulfanylbutanoyl)-L-valyl-3-hydroxy-L-phenylalanyl]-1,2-diazinane-3-carboxylate

VY8

VY8
Name:	1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea
Formula:	C12 H19 N3 O S
SMILES:	COc1ccccc1NC(=S)NCCN(C)C
InChi:	InChI=1S/C12H19N3OS/c1-15(2)9-8-13-12(17)14-10-6-4-5-7-11(10)16-3/h4-7H,8-9H2,1-3H3,(H2,13,14,17)
Definition date:	2023-04-13
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	1-[2-(dimethylamino)ethyl]-3-(2-methoxyphenyl)thiourea

ZJU

ZJU
Name:	N-SUCCINYL-ASPARTIC ACID
Formula:	C8 H11 N O7
SMILES:	OC(=O)CCC(=O)N[CH](CC(O)=O)C(O)=O
InChi:	InChI=1S/C8H11NO7/c10-5(1-2-6(11)12)9-4(8(15)16)3-7(13)14/h4H,1-3H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)/t4-/m0/s1
Synonyms:	2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid
Definition date:	2024-01-22
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]butanedioic acid

ZKO

ZKO
Name:	N-SUCCINYL-GLUTAMINE
Formula:	C9 H14 N2 O6
SMILES:	NC(=O)CC[CH](NC(=O)CCC(O)=O)C(O)=O
InChi:	InChI=1S/C9H14N2O6/c10-6(12)2-1-5(9(16)17)11-7(13)3-4-8(14)15/h5H,1-4H2,(H2,10,12)(H,11,13)(H,14,15)(H,16,17)/t5-/m0/s1
Synonyms:	5-azanyl-5-oxidanylidene-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]pentanoic acid
Definition date:	2024-01-22
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	5-azanyl-5-oxidanylidene-2-[(4-oxidanyl-4-oxidanylidene-butanoyl)amino]pentanoic acid

YH8

YH8
Name:	2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide
Formula:	C32 H33 F3 N8 O5
SMILES:	CCC1=C(N2CCN(CC2)C(=O)c3ncccc3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5C)C(F)(F)F)C6=CCOCC6
InChi:	InChI=1S/C32H33F3N8O5/c1-3-23-27(40-11-13-41(14-12-40)29(46)26-24(44)5-4-10-36-26)30(47)43-31(38-28(39-43)20-8-15-48-16-9-20)42(23)18-25(45)37-22-7-6-21(17-19(22)2)32(33,34)35/h4-8,10,17,44H,3,9,11-16,18H2,1-2H3,(H,37,45)
Definition date:	2023-06-16
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-7-oxidanylidene-6-[4-(3-oxidanylpyridin-2-yl)carbonylpiperazin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]-~{N}-[2-methyl-4-(trifluoromethyl)phenyl]ethanamide

ZLF

ZLF
Name:	S-(1-FLUORO-3,5-DIMETHYLBENZENE)-CYSTEINE
Formula:	C11 H14 F N O2 S
SMILES:	Cc1cc(F)cc(CSC[CH](N)C(O)=O)c1
InChi:	InChI=1S/C11H14FNO2S/c1-7-2-8(4-9(12)3-7)5-16-6-10(13)11(14)15/h2-4,10H,5-6,13H2,1H3,(H,14,15)/t10-/m0/s1
Synonyms:	2-azanyl-3-[(3-fluoranyl-5-methyl-phenyl)methylsulfanyl]propanoic acid
Definition date:	2024-01-22
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	2-azanyl-3-[(3-fluoranyl-5-methyl-phenyl)methylsulfanyl]propanoic acid

YHC

YHC
Name:	~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide
Formula:	C31 H31 Cl F3 N9 O5
SMILES:	CCC1=C(N2CCN(CC2)C(=O)c3ncnc(C)c3O)C(=O)n4nc(nc4N1CC(=O)Nc5ccc(cc5Cl)C(F)(F)F)C6=CCOCC6
InChi:	InChI=1S/C31H31ClF3N9O5/c1-3-22-25(41-8-10-42(11-9-41)28(47)24-26(46)17(2)36-16-37-24)29(48)44-30(39-27(40-44)18-6-12-49-13-7-18)43(22)15-23(45)38-21-5-4-19(14-20(21)32)31(33,34)35/h4-6,14,16,46H,3,7-13,15H2,1-2H3,(H,38,45)
Definition date:	2023-06-16
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	~{N}-[2-chloranyl-4-(trifluoromethyl)phenyl]-2-[2-(3,6-dihydro-2~{H}-pyran-4-yl)-5-ethyl-6-[4-(6-methyl-5-oxidanyl-pyrimidin-4-yl)carbonylpiperazin-1-yl]-7-oxidanylidene-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl]ethanamide

TN0

TN0
Name:	(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
Formula:	C17 H14 N2 O3 S
SMILES:	COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3ccccc3
InChi:	InChI=1S/C17H14N2O3S/c1-22-14-8-7-11(9-13(14)20)10-15-16(21)19-17(23-15)18-12-5-3-2-4-6-12/h2-10,20H,1H3,(H,18,19,21)/b15-10-
Definition date:	2023-01-12
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one

TNO

TNO
Name:	(5~{Z})-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidine-2,4-dione
Formula:	C11 H9 N O4 S
SMILES:	COc1cc(ccc1O)C=C2SC(=O)NC2=O
InChi:	InChI=1S/C11H9NO4S/c1-16-8-4-6(2-3-7(8)13)5-9-10(14)12-11(15)17-9/h2-5,13H,1H3,(H,12,14,15)/b9-5-
Definition date:	2023-01-12
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(5~{Z})-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidine-2,4-dione

TO6

TO6
Name:	5-azanyl-3-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-3~{H}-pyrazole-4-carbonitrile
Formula:	C14 H11 N5 O2
SMILES:	COc1cc(ccc1O)C=C(C#N)c2[nH]nc(N)c2C#N
InChi:	InChI=1S/C14H11N5O2/c1-21-12-5-8(2-3-11(12)20)4-9(6-15)13-10(7-16)14(17)19-18-13/h2-5,20H,1H3,(H3,17,18,19)/b9-4+
Definition date:	2023-01-12
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	3-azanyl-5-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-1~{H}-pyrazole-4-carbonitrile

TQR

TQR
Name:	4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one
Formula:	C9 H13 N3 O4 S
SMILES:	NC1=NC(=O)N(C=C1)[CH]2S[CH](CO)[CH](O)[CH]2O
InChi:	InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1
Definition date:	2023-04-29
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one

TT9

TT9
Name:	[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate
Formula:	C9 H15 N3 O11 P2 S
SMILES:	NC1=NC(=O)N(C=C1)[CH]2S[C](CO)(O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O
InChi:	InChI=1S/C9H15N3O11P2S/c10-4-1-2-12(8(16)11-4)7-5(14)6(15)9(3-13,26-7)22-25(20,21)23-24(17,18)19/h1-2,5-7,13-15H,3H2,(H,20,21)(H2,10,11,16)(H2,17,18,19)/t5-,6+,7-,9+/m1/s1
Definition date:	2023-04-29
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl] phosphono hydrogen phosphate

TV0

TV0
Name:	4-azanyl-1-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)thiolan-2-yl]pyrimidin-2-one
Formula:	C9 H13 N3 O5 S
SMILES:	NC1=NC(=O)N(C=C1)[CH]2S[C](O)(CO)[CH](O)[CH]2O
InChi:	InChI=1S/C9H13N3O5S/c10-4-1-2-12(8(16)11-4)7-5(14)6(15)9(17,3-13)18-7/h1-2,5-7,13-15,17H,3H2,(H2,10,11,16)/t5-,6+,7-,9+/m1/s1
Definition date:	2023-04-29
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	4-azanyl-1-[(2~{R},3~{R},4~{S},5~{S})-5-(hydroxymethyl)-3,4,5-tris(oxidanyl)thiolan-2-yl]pyrimidin-2-one

TW3

TW3
Name:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-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] 3-methylbut-2-enethioate
Formula:	C26 H42 N7 O17 P3 S
SMILES:	CC(C)=CC(=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
InChi:	InChI=1S/C26H42N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h9,12-13,15,19-21,25,36-37H,5-8,10-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,19-,20+,21-,25-/m0/s1
Definition date:	2023-05-09
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{S},3~{S},4~{S},5~{S})-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] 3-methylbut-2-enethioate

9UU

9UU
Name:	1-(4-hydroxyphenyl)pyrrole-2,5-dione
Formula:	C10 H7 N O3
SMILES:	Oc1ccc(cc1)N2C(=O)C=CC2=O
InChi:	InChI=1S/C10H7NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-6,12H
Definition date:	2023-04-28
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	1-(4-hydroxyphenyl)pyrrole-2,5-dione

A1AM9

A1AM9
Name:	(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one
Formula:	C11 H12 F N O2
SMILES:	CN1CCC(Oc2cc(F)ccc2)C1=O
InChi:	InChI=1S/C11H12FNO2/c1-13-6-5-10(11(13)14)15-9-4-2-3-8(12)7-9/h2-4,7,10H,5-6H2,1H3/t10-/m1/s1
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	(3R)-3-(3-fluorophenoxy)-1-methylpyrrolidin-2-one

A1AMY

A1AMY
Name:	N-[(2-fluorophenyl)methyl]oxan-4-amine
Formula:	C12 H16 F N O
SMILES:	Fc1ccccc1CNC1CCOCC1
InChi:	InChI=1S/C12H16FNO/c13-12-4-2-1-3-10(12)9-14-11-5-7-15-8-6-11/h1-4,11,14H,5-9H2
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	N-[(2-fluorophenyl)methyl]oxan-4-amine

A1ANA

A1ANA
Name:	4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
Formula:	C9 H14 N4 O
SMILES:	Nc1cn(C)nc1C(=O)NC1CCC1
InChi:	InChI=1S/C9H14N4O/c1-13-5-7(10)8(12-13)9(14)11-6-3-2-4-6/h5-6H,2-4,10H2,1H3,(H,11,14)
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide

A1ANB

A1ANB
Name:	2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
Formula:	C11 H15 N O2
SMILES:	O=C(Nc1c(C)cc(C)cc1C)CO
InChi:	InChI=1S/C11H15NO2/c1-7-4-8(2)11(9(3)5-7)12-10(14)6-13/h4-5,13H,6H2,1-3H3,(H,12,14)
Definition date:	2024-04-15
Last modified:	2024-04-19
Release date:	2024-04-24
Identifier:	2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide

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