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ZGO

ZGO
Name:	(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Formula:	C33 H54 N6 O6 S
SMILES:	CC1(C)C2C(C(=O)NC(C#N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C
InChi:	InChI=1S/C33H54N6O6S/c1-30(2,3)25(37-29(43)38-33(13-10-9-11-14-33)19-46(44,45)31(4,5)6)28(42)39-18-22-23(32(22,7)8)24(39)27(41)36-21(17-34)16-20-12-15-35-26(20)40/h20-25H,9-16,18-19H2,1-8H3,(H,35,40)(H,36,41)(H2,37,38,43)/t20-,21-,22-,23-,24-,25+/m0/s1
Definition date:	2023-03-09
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-({1-[(2-methylpropane-2-sulfonyl)methyl]cyclohexyl}carbamoyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

ZGQ

ZGQ
Name:	N-[(2-methylphenyl)methyl]acetamide
Formula:	C10 H13 N O
SMILES:	CC(=O)NCc1ccccc1C
InChi:	InChI=1S/C10H13NO/c1-8-5-3-4-6-10(8)7-11-9(2)12/h3-6H,7H2,1-2H3,(H,11,12)
Definition date:	2023-06-23
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	N-[(2-methylphenyl)methyl]acetamide

ZGW

ZGW
Name:	Nirmatrelvir
Formula:	C23 H32 F3 N5 O4
SMILES:	CC1(C)C2C(C(=O)NC(C#N)CC3CCNC3=O)N(CC21)C(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChi:	InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1
Synonyms:	(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
Definition date:	2023-03-09
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	(1R,2S,5S)-N-{(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

ZH0

ZH0
Name:	N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
Formula:	C21 H29 N3 O5
SMILES:	CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(CC1CCNC1=O)C=O
InChi:	InChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1
Definition date:	2023-03-09
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	N~2~-[(benzyloxy)carbonyl]-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

YWX

YWX
Name:	2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one
Formula:	C19 H13 F3 N6 O
SMILES:	O=C(Cn1cnc(C=N)n1)n1cc2cc(cnc2c1)c1ccccc1C(F)(F)F
InChi:	InChI=1S/C19H13F3N6O/c20-19(21,22)15-4-2-1-3-14(15)12-5-13-8-27(9-16(13)24-7-12)18(29)10-28-11-25-17(6-23)26-28/h1-9,11,23H,10H2/b23-6-
Synonyms:	inhibitor CT1, bound form
Definition date:	2023-03-02
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	2-{3-[(Z)-iminomethyl]-1H-1,2,4-triazol-1-yl}-1-{(3M)-3-[2-(trifluoromethyl)phenyl]-6H-pyrrolo[3,4-b]pyridin-6-yl}ethan-1-one

YX2

YX2
Name:	3-propanamido-1-benzofuran-2-carboxamide
Formula:	C12 H12 N2 O3
SMILES:	CCC(=O)Nc1c2ccccc2oc1C(N)=O
InChi:	InChI=1S/C12H12N2O3/c1-2-9(15)14-10-7-5-3-4-6-8(7)17-11(10)12(13)16/h3-6H,2H2,1H3,(H2,13,16)(H,14,15)
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	3-propanamido-1-benzofuran-2-carboxamide

YX6

YX6
Name:	N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
Formula:	C9 H11 N3 O2 S
SMILES:	O=C(NC1CCC(=O)NC1)c1cscn1
InChi:	InChI=1S/C9H11N3O2S/c13-8-2-1-6(3-10-8)12-9(14)7-4-15-5-11-7/h4-6H,1-3H2,(H,10,13)(H,12,14)/t6-/m1/s1
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	N-[(3R)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide

YXH

YXH
Name:	1-(1H-benzimidazol-2-yl)methanamine
Formula:	C8 H9 N3
SMILES:	NCc1nc2ccccc2[NH]1
InChi:	InChI=1S/C8H9N3/c9-5-8-10-6-3-1-2-4-7(6)11-8/h1-4H,5,9H2,(H,10,11)
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	1-(1H-benzimidazol-2-yl)methanamine

YXK

YXK
Name:	[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile
Formula:	C7 H6 F3 N3
SMILES:	FC(F)(F)Cn1ccnc1CC#N
InChi:	InChI=1S/C7H6F3N3/c8-7(9,10)5-13-4-3-12-6(13)1-2-11/h3-4H,1,5H2
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]acetonitrile

XY6

XY6
Name:	2,3-di-O-sulfo-beta-D-xylopyranose
Formula:	C5 H10 O11 S2
SMILES:	OC1OCC(O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
InChi:	InChI=1S/C5H10O11S2/c6-2-1-14-5(7)4(16-18(11,12)13)3(2)15-17(8,9)10/h2-7H,1H2,(H,8,9,10)(H,11,12,13)/t2-,3+,4-,5-/m1/s1
Definition date:	2022-08-09
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	2,3-di-O-sulfo-beta-D-xylopyranose

YXO

YXO
Name:	1-(difluoromethyl)-1H-indol-5-amine
Formula:	C9 H8 F2 N2
SMILES:	FC(F)n1ccc2cc(N)ccc21
InChi:	InChI=1S/C9H8F2N2/c10-9(11)13-4-3-6-5-7(12)1-2-8(6)13/h1-5,9H,12H2
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	1-(difluoromethyl)-1H-indol-5-amine

YXY

YXY
Name:	4,4-difluorocyclohexane-1-carboxamide
Formula:	C7 H11 F2 N O
SMILES:	FC1(F)CCC(CC1)C(N)=O
InChi:	InChI=1S/C7H11F2NO/c8-7(9)3-1-5(2-4-7)6(10)11/h5H,1-4H2,(H2,10,11)
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	4,4-difluorocyclohexane-1-carboxamide

ZKK

ZKK
Name:	(2S)-Methylsuccinyl-CoA
Formula:	C26 H42 N7 O19 P3 S
SMILES:	C[CH](CC(O)=O)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
InChi:	InChI=1S/C26H42N7O19P3S/c1-13(8-16(35)36)25(40)56-7-6-28-15(34)4-5-29-23(39)20(38)26(2,3)10-49-55(46,47)52-54(44,45)48-9-14-19(51-53(41,42)43)18(37)24(50-14)33-12-32-17-21(27)30-11-31-22(17)33/h11-14,18-20,24,37-38H,4-10H2,1-3H3,(H,28,34)(H,29,39)(H,35,36)(H,44,45)(H,46,47)(H2,27,30,31)(H2,41,42,43)/t13-,14+,18+,19+,20-,24+/m0/s1
Synonyms:	(3S)-4-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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]ethylsulfanyl]-3-methyl-4-oxidanylidene-butanoic acid
Definition date:	2023-06-28
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	(3~{S})-4-[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]ethylsulfanyl]-3-methyl-4-oxidanylidene-butanoic acid

YGI

YGI
Name:	{[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid
Formula:	C11 H10 N4 O2 S2
SMILES:	O=C(O)CSc1nnc2n1cnc1sc(C)c(C)c21
InChi:	InChI=1S/C11H10N4O2S2/c1-5-6(2)19-10-8(5)9-13-14-11(15(9)4-12-10)18-3-7(16)17/h4H,3H2,1-2H3,(H,16,17)
Definition date:	2023-06-14
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	{[(4S)-8,9-dimethylthieno[3,2-e][1,2,4]triazolo[4,3-c]pyrimidin-3-yl]sulfanyl}acetic acid

W0U

W0U
Name:	[(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid
Formula:	C14 H22 N7 O7 P
SMILES:	C[CH](O)[CH](N)C(=O)N[P](O)(=O)OC[CH]1C[CH](O)[CH](O1)n2cnc3c(N)ncnc23
InChi:	InChI=1S/C14H22N7O7P/c1-6(22)9(15)13(24)20-29(25,26)27-3-7-2-8(23)14(28-7)21-5-19-10-11(16)17-4-18-12(10)21/h4-9,14,22-23H,2-3,15H2,1H3,(H2,16,17,18)(H2,20,24,25,26)/t6-,7-,8-,9-,14+/m0/s1
Definition date:	2023-04-24
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	[(2~{S},4~{S},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-oxolan-2-yl]methoxy-~{N}-[(2~{S},3~{S})-2-azanyl-3-oxidanyl-butanoyl]phosphonamidic acid

YYI

YYI
Name:	5-(difluoromethoxy)pyridin-2(3H)-one
Formula:	C6 H5 F2 N O2
SMILES:	O=C1CC=C(OC(F)F)C=N1
InChi:	InChI=1S/C6H5F2NO2/c7-6(8)11-4-1-2-5(10)9-3-4/h1,3,6H,2H2
Definition date:	2023-06-22
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	5-(difluoromethoxy)pyridin-2(3H)-one

W2L

W2L
Name:	(4~{S},6~{S})-4,6-dimethyloctanoic acid
Formula:	C10 H20 O2
SMILES:	CC[CH](C)C[CH](C)CCC(O)=O
InChi:	InChI=1S/C10H20O2/c1-4-8(2)7-9(3)5-6-10(11)12/h8-9H,4-7H2,1-3H3,(H,11,12)/t8-,9-/m0/s1
Definition date:	2022-07-05
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	(4~{S},6~{S})-4,6-dimethyloctanoic acid

SWC

SWC
Name:	N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide
Formula:	C20 H33 F N3 O10 P S
SMILES:	OS(F)(O)c1ccc(CCNC(=O)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)cc1
InChi:	InChI=1S/C20H33FN3O10PS/c1-20(2,13-34-35(29,30)31)18(27)19(28)24-12-9-17(26)23-11-8-16(25)22-10-7-14-3-5-15(6-4-14)36(21,32)33/h3-6,18,27,32-33H,7-13H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H2,29,30,31)/t18-/m0/s1
Definition date:	2022-07-12
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-N-(2-{4-[fluoro(dihydroxy)-lambda~4~-sulfanyl]phenyl}ethyl)-beta-alaninamide

JU3

JU3
Name:	3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one
Formula:	C20 H18 O6
SMILES:	CC(C)=CCc1c(O)ccc(c1O)C2=COc3cc(O)cc(O)c3C2=O
InChi:	InChI=1S/C20H18O6/c1-10(2)3-4-13-15(22)6-5-12(19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3
Synonyms:	Licoisoflavone A
Definition date:	2022-08-27
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one

ODF

ODF
Name:	5-oxidanyl-1~{H}-pyrimidine-2,4-dione
Formula:	C4 H4 N2 O3
SMILES:	OC1=CNC(=O)NC1=O
InChi:	InChI=1S/C4H4N2O3/c7-2-1-5-4(9)6-3(2)8/h1,7H,(H2,5,6,8,9)
Synonyms:	5-Hydroxy-2,4(1H,3H)-pyrimidinedion
Definition date:	2023-01-31
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	5-oxidanyl-1~{H}-pyrimidine-2,4-dione

OG6

OG6
Name:	6-[bis(oxidanyl)methyl]-5~{H}-pyrimidine-2,4-dione
Formula:	C5 H6 N2 O4
SMILES:	OC(O)C1=CC(=O)NC(=O)N1
InChi:	InChI=1S/C5H6N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1,4,9-10H,(H2,6,7,8,11)
Synonyms:	6-Formyl-uracil hydrate
Definition date:	2023-02-01
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	6-[bis(oxidanyl)methyl]-1~{H}-pyrimidine-2,4-dione

OJF

OJF
Name:	[(2~{R})-3-[(2~{R})-3-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-6-[(2-aminophenyl)carbonylamino]-1-azanyl-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
Formula:	C73 H131 N7 O12 S
SMILES:	CCCCCCCCCCCCCCCC(=O)N[CH](CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(=O)N[CH](CO)C(=O)N[CH](CO)C(=O)N[CH](CCCCNC(=O)c1ccccc1N)C(N)=O
InChi:	InChI=1S/C73H131N7O12S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-50-66(83)77-65(73(90)80-64(55-82)72(89)79-63(54-81)71(88)78-62(69(75)86)49-45-46-53-76-70(87)60-47-43-44-48-61(60)74)58-93-57-59(92-68(85)52-42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-91-67(84)51-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h43-44,47-48,59,62-65,81-82H,4-42,45-46,49-58,74H2,1-3H3,(H2,75,86)(H,76,87)(H,77,83)(H,78,88)(H,79,89)(H,80,90)/t59-,62-,63-,64-,65+/m1/s1
Definition date:	2022-09-09
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	[(2~{R})-3-[(2~{R})-3-[[(2~{R})-1-[[(2~{R})-1-[[(2~{R})-6-[(2-aminophenyl)carbonylamino]-1-azanyl-1-oxidanylidene-hexan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate

OU9

OU9
Name:	[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-oxidanyl-propan-2-yl] (~{Z})-octadec-9-enoate
Formula:	C23 H46 N O7 P
SMILES:	CCCCCCCCC=CCCCCCCCC(=O)O[CH](CO)CO[P](O)(=O)OCCN
InChi:	InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)31-22(20-25)21-30-32(27,28)29-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m0/s1
Definition date:	2022-09-21
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	[(2~{S})-1-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-3-oxidanyl-propan-2-yl] (~{Z})-octadec-9-enoate

7WT

7WT
Name:	Z-7-[(1R,2R,3R,5S)-3,5-bis(oxidanyl)-2-[(3R)-3-oxidanyl-5-phenyl-pentyl]cyclopentyl]hept-5-enoic acid
Formula:	C23 H34 O5
SMILES:	O[CH](CC[CH]1[CH](O)C[CH](O)[CH]1CC=CCCCC(O)=O)CCc2ccccc2
InChi:	InChI=1S/C23H34O5/c24-18(13-12-17-8-4-3-5-9-17)14-15-20-19(21(25)16-22(20)26)10-6-1-2-7-11-23(27)28/h1,3-6,8-9,18-22,24-26H,2,7,10-16H2,(H,27,28)/b6-1-/t18-,19+,20+,21-,22+/m0/s1
Synonyms:	7-[3,5-Dihydroxy-2-(3-hydroxy-5-phenylpentyl)cyclopentyl]hept-5-enoic acid
Definition date:	2023-03-13
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	(~{Z})-7-[(1~{R},2~{R},3~{R},5~{S})-3,5-bis(oxidanyl)-2-[(3~{R})-3-oxidanyl-5-phenyl-pentyl]cyclopentyl]hept-5-enoic acid

JN0

JN0
Name:	3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one
Formula:	C20 H18 O6
SMILES:	CC(C)=CCc1cc(cc(O)c1O)C2=COc3cc(O)cc(O)c3C2=O
InChi:	InChI=1S/C20H18O6/c1-10(2)3-4-11-5-12(6-16(23)19(11)24)14-9-26-17-8-13(21)7-15(22)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3
Synonyms:	Glycyrrhisoflavone
Definition date:	2022-08-23
Last modified:	2023-07-07
Release date:	2023-07-12
Identifier:	3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one

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數據於2024-07-10公開中

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