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WKK

WKK
Name:	1-benzothiophen-3-ylboronic acid
Formula:	C8 H7 B O2 S
SMILES:	OB(O)c1csc2ccccc21
InChi:	InChI=1S/C8H7BO2S/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5,10-11H
Definition date:	2023-10-06
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	1-benzothiophen-3-ylboronic acid

X1K

X1K
Name:	(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
Formula:	C20 H31 N O4
SMILES:	CC1(C)CCC[C]2(C)[CH](C[CH](O)[CH]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12
InChi:	InChI=1S/C20H31NO4/c1-11-13(9-15(23)12-8-17(24)21-18(12)25)20(4)7-5-6-19(2,3)16(20)10-14(11)22/h12-16,22-23H,1,5-10H2,2-4H3,(H,21,24,25)/t12-,13+,14+,15+,16+,20-/m1/s1
Definition date:	2023-05-30
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	(3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione

XI5

XI5
Name:	[(2~{S})-1-[[1-[(4-ethanoylphenyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid
Formula:	C19 H29 N2 O6 P
SMILES:	CC(C)C[CH](C(=O)N[CH](C(C)C)C(=O)Nc1ccc(cc1)C(C)=O)[P](O)(O)=O
InChi:	InChI=1S/C19H29N2O6P/c1-11(2)10-16(28(25,26)27)18(23)21-17(12(3)4)19(24)20-15-8-6-14(7-9-15)13(5)22/h6-9,11-12,16-17H,10H2,1-5H3,(H,20,24)(H,21,23)(H2,25,26,27)/t16-,17-/m0/s1
Definition date:	2023-11-02
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	[(2~{S})-1-[[1-[(4-ethanoylphenyl)amino]-3-methyl-1-oxidanylidene-butan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]phosphonic acid

X6Z

X6Z
Name:	[(2~{R},3~{S},4~{S},5~{S})-5-methoxy-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate
Formula:	C7 H15 O9 P
SMILES:	CO[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)[CH]1O
InChi:	InChI=1S/C7H15O9P/c1-14-6-5(9)4(8)3(16-7(6)10)2-15-17(11,12)13/h3-10H,2H2,1H3,(H2,11,12,13)/t3-,4-,5+,6+,7+/m1/s1
Definition date:	2023-10-24
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	[(2~{R},3~{S},4~{S},5~{S})-5-methoxy-3,4,6-tris(oxidanyl)oxan-2-yl]methyl dihydrogen phosphate

WSV

WSV
Name:	2-azanyl-~{N}-[[2-[2-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]amino]-1,3-oxazol-5-yl]phenyl]methyl]-~{N}-methyl-ethanamide
Formula:	C23 H23 N5 O4
SMILES:	COc1cc(Nc2oc(cn2)c3ccccc3CN(C)C(=O)CN)ccc1c4ocnc4
InChi:	InChI=1S/C23H23N5O4/c1-28(22(29)10-24)13-15-5-3-4-6-17(15)21-12-26-23(32-21)27-16-7-8-18(19(9-16)30-2)20-11-25-14-31-20/h3-9,11-12,14H,10,13,24H2,1-2H3,(H,26,27)
Definition date:	2023-10-11
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	2-azanyl-~{N}-[[2-[2-[[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]amino]-1,3-oxazol-5-yl]phenyl]methyl]-~{N}-methyl-ethanamide

WT8

WT8
Name:	7-Acetamido-5-acetimidoyl-3,5,7,9-tetradeoxy-L-glycero-L-manno-nonulosonic aci
Formula:	C13 H23 N3 O7
SMILES:	C[CH](O)[CH](NC(C)=O)[CH]1O[C](O)(C[CH](O)[CH]1NC(C)=N)C(O)=O
InChi:	InChI=1S/C13H23N3O7/c1-5(17)9(16-7(3)18)11-10(15-6(2)14)8(19)4-13(22,23-11)12(20)21/h5,8-11,17,19,22H,4H2,1-3H3,(H2,14,15)(H,16,18)(H,20,21)/t5-,8-,9-,10-,11-,13+/m0/s1
Definition date:	2023-10-12
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	6-(1-acetamido-2-oxidanyl-propyl)-5-(ethanimidoylamino)-2,4-bis(oxidanyl)oxane-2-carboxylic acid

VI4

VI4
Name:	13-(3-Amino-2,3,6-trideoxy-alpha-L-ribo-hexopyranosyl)-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazol-5-one
Formula:	C26 H24 N4 O3
SMILES:	C[CH]1O[CH](C[CH](N)[CH]1O)n2c3ccccc3c4c2c5[nH]c6ccccc6c5c7CNC(=O)c47
InChi:	InChI=1S/C26H24N4O3/c1-12-25(31)16(27)10-19(33-12)30-18-9-5-3-7-14(18)21-22-15(11-28-26(22)32)20-13-6-2-4-8-17(13)29-23(20)24(21)30/h2-9,12,16,19,25,29,31H,10-11,27H2,1H3,(H,28,32)/t12-,16+,19+,25-/m0/s1
Definition date:	2023-07-22
Last modified:	2024-10-11
Release date:	2024-10-16

WUE

WUE
Name:	(2~{S})-2-(4-naphthalen-1-ylphenoxy)-3-phenyl-propanoic acid
Formula:	C25 H20 O3
SMILES:	OC(=O)[CH](Cc1ccccc1)Oc2ccc(cc2)c3cccc4ccccc34
InChi:	InChI=1S/C25H20O3/c26-25(27)24(17-18-7-2-1-3-8-18)28-21-15-13-20(14-16-21)23-12-6-10-19-9-4-5-11-22(19)23/h1-16,24H,17H2,(H,26,27)/t24-/m0/s1
Definition date:	2023-10-13
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	(2~{S})-2-(4-naphthalen-1-ylphenoxy)-3-phenyl-propanoic acid

WF9

WF9
Name:	(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name)
Formula:	C16 H26 N9 O8 P
SMILES:	O=C(O)C(CCCNC(=N)N)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C16H26N9O8P/c17-12-9-13(22-5-21-12)25(6-23-9)14-11(27)10(26)8(33-14)4-32-34(30,31)24-7(15(28)29)2-1-3-20-16(18)19/h5-8,10-11,14,26-27H,1-4H2,(H,28,29)(H2,17,21,22)(H4,18,19,20)(H2,24,30,31)/t7-,8+,10+,11+,14+/m0/s1
Definition date:	2023-10-02
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-5-carbamimidamidopentanoic acid (non-preferred name)

WFH

WFH
Name:	(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoic acid (non-preferred name)
Formula:	C13 H19 N6 O8 P
SMILES:	O=C(O)C(C)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C13H19N6O8P/c1-5(13(22)23)18-28(24,25)26-2-6-8(20)9(21)12(27-6)19-4-17-7-10(14)15-3-16-11(7)19/h3-6,8-9,12,20-21H,2H2,1H3,(H,22,23)(H2,14,15,16)(H2,18,24,25)/t5-,6+,8+,9+,12+/m0/s1
Synonyms:	Alanyl-5'-O-adenosine phosphoramidate
Definition date:	2023-10-02
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}propanoic acid (non-preferred name)

WFL

WFL
Name:	5'-O-[(R)-(butylamino)(hydroxy)phosphoryl]adenosine
Formula:	C14 H23 N6 O6 P
SMILES:	CCCCNP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C14H23N6O6P/c1-2-3-4-19-27(23,24)25-5-8-10(21)11(22)14(26-8)20-7-18-9-12(15)16-6-17-13(9)20/h6-8,10-11,14,21-22H,2-5H2,1H3,(H2,15,16,17)(H2,19,23,24)/t8-,10-,11-,14-/m1/s1
Definition date:	2023-10-02
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	5'-O-[(R)-(butylamino)(hydroxy)phosphoryl]adenosine

WFU

WFU
Name:	(2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}pentanedioic acid (non-preferred name)
Formula:	C15 H21 N6 O10 P
SMILES:	O=C(O)C(CCC(=O)O)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C15H21N6O10P/c16-12-9-13(18-4-17-12)21(5-19-9)14-11(25)10(24)7(31-14)3-30-32(28,29)20-6(15(26)27)1-2-8(22)23/h4-7,10-11,14,24-25H,1-3H2,(H,22,23)(H,26,27)(H2,16,17,18)(H2,20,28,29)/t6-,7+,10+,11+,14+/m0/s1
Synonyms:	Glutamyl-5'-O-adenosine phosphoramidate
Definition date:	2023-10-03
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	(2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}pentanedioic acid (non-preferred name)

YBR

YBR
Name:	N-methyl-D-glutamic acid
Formula:	C6 H11 N O4
SMILES:	CNC(CCC(=O)O)C(=O)O
InChi:	InChI=1S/C6H11NO4/c1-7-4(6(10)11)2-3-5(8)9/h4,7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-/m1/s1
Definition date:	2023-01-23
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	N-methyl-D-glutamic acid

YBX

YBX
Name:	(ethylsulfanyl)acetic acid
Formula:	C4 H8 O2 S
SMILES:	O=C(O)CSCC
InChi:	InChI=1S/C4H8O2S/c1-2-7-3-4(5)6/h2-3H2,1H3,(H,5,6)
Definition date:	2023-01-23
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	(ethylsulfanyl)acetic acid

YC3

YC3
Name:	3-[2-(sulfanylmethyl)phenyl]-L-phenylalanine
Formula:	C16 H17 N O2 S
SMILES:	SCc1ccccc1c1cccc(CC(N)C(=O)O)c1
InChi:	InChI=1S/C16H17NO2S/c17-15(16(18)19)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-20/h1-8,15,20H,9-10,17H2,(H,18,19)/t15-/m0/s1
Definition date:	2023-01-23
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	3-[2-(sulfanylmethyl)phenyl]-L-phenylalanine

YNF

YNF
Name:	~{N}-butyl-4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzamide
Formula:	C17 H25 Cl N2 O3 S2
SMILES:	CCCCNC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O
InChi:	InChI=1S/C17H25ClN2O3S2/c1-2-3-9-20-17(21)13-10-16(25(19,22)23)14(18)11-15(13)24-12-7-5-4-6-8-12/h10-12H,2-9H2,1H3,(H,20,21)(H2,19,22,23)
Definition date:	2023-12-06
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	~{N}-butyl-4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzamide

KDU

KDU
Name:	(1P)-1-(2,3-dichlorophenyl)-N-({2-[(pyridin-2-yl)oxy]phenyl}methyl)-1H-tetrazol-5-amine
Formula:	C19 H14 Cl2 N6 O
SMILES:	Clc1cccc(c1Cl)n1nnnc1NCc1ccccc1Oc1ccccn1
InChi:	InChI=1S/C19H14Cl2N6O/c20-14-7-5-8-15(18(14)21)27-19(24-25-26-27)23-12-13-6-1-2-9-16(13)28-17-10-3-4-11-22-17/h1-11H,12H2,(H,23,24,26)
Definition date:	2023-08-10
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	(1P)-1-(2,3-dichlorophenyl)-N-({2-[(pyridin-2-yl)oxy]phenyl}methyl)-1H-tetrazol-5-amine

KE3

KE3
Name:	3-{[(5R)-5-(2,3-dichlorophenyl)tetrazolidin-1-yl]methyl}pyridine
Formula:	C13 H13 Cl2 N5
SMILES:	Clc1cccc(c1Cl)C1NNNN1Cc1cccnc1
InChi:	InChI=1S/C13H13Cl2N5/c14-11-5-1-4-10(12(11)15)13-17-18-19-20(13)8-9-3-2-6-16-7-9/h1-7,13,17-19H,8H2/t13-/m1/s1
Definition date:	2023-08-10
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	3-{[(5R)-5-(2,3-dichlorophenyl)tetrazolidin-1-yl]methyl}pyridine

KEI

KEI
Name:	N-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide
Formula:	C24 H35 Cl N2 O2
SMILES:	OCCCNCCCc1cc(c(Cl)cc1)C(=O)NCC12CC3CC(C1)CC(C2)C3
InChi:	InChI=1S/C24H35ClN2O2/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29)/t18-,19+,20-,24-
Definition date:	2023-08-11
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	N-{[(3s,5s,7s)-adamantan-1-yl]methyl}-2-chloro-5-{3-[(3-hydroxypropyl)amino]propyl}benzamide

KF0

KF0
Name:	N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-5-oxo-L-prolinamide
Formula:	C14 H14 Cl F3 N2 O2
SMILES:	O=C1CCC(C(=O)NCc2cccc(c2Cl)C(F)(F)F)N1C
InChi:	InChI=1S/C14H14ClF3N2O2/c1-20-10(5-6-11(20)21)13(22)19-7-8-3-2-4-9(12(8)15)14(16,17)18/h2-4,10H,5-7H2,1H3,(H,19,22)/t10-/m0/s1
Definition date:	2023-08-11
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	N-{[2-chloro-3-(trifluoromethyl)phenyl]methyl}-1-methyl-5-oxo-L-prolinamide

KFM

KFM
Name:	4,4',4''-[methanetriyltris(4,1-phenyleneazanediyl)]tri(benzene-1-sulfonic acid)
Formula:	C37 H31 N3 O9 S3
SMILES:	OS(=O)(=O)c1ccc(Nc2ccc(cc2)C(c2ccc(Nc3ccc(cc3)S(=O)(=O)O)cc2)c2ccc(Nc3ccc(cc3)S(=O)(=O)O)cc2)cc1
InChi:	InChI=1S/C37H31N3O9S3/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49/h1-24,37-40H,(H,41,42,43)(H,44,45,46)(H,47,48,49)
Definition date:	2023-08-11
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	4,4',4''-[methanetriyltris(4,1-phenyleneazanediyl)]tri(benzene-1-sulfonic acid)

A1LY3

A1LY3
Name:	5-(3-phenylmethoxypropyl)-1H-imidazole
Formula:	C13 H16 N2 O
SMILES:	C(COCc1ccccc1)Cc2[nH]cnc2
InChi:	InChI=1S/C13H16N2O/c1-2-5-12(6-3-1)10-16-8-4-7-13-9-14-11-15-13/h1-3,5-6,9,11H,4,7-8,10H2,(H,14,15)
Definition date:	2024-03-12
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	5-(3-phenylmethoxypropyl)-1~{H}-imidazole

A1AUQ

A1AUQ
Name:	(2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
Formula:	C23 H29 N7 O4 S2
SMILES:	O=S(=O)(c1ccc(c(c1S(N)(=O)=O)c1nnn[NH]1)c1ccc(cc1)C1CCNCC1)C1CCNCC1
InChi:	InChI=1S/C23H29N7O4S2/c24-36(33,34)22-20(35(31,32)18-9-13-26-14-10-18)6-5-19(21(22)23-27-29-30-28-23)17-3-1-15(2-4-17)16-7-11-25-12-8-16/h1-6,16,18,25-26H,7-14H2,(H2,24,33,34)(H,27,28,29,30)
Definition date:	2024-06-07
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	(2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide

A1AUY

A1AUY
Name:	(8S)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine
Formula:	C16 H15 F2 N5
SMILES:	FC1(F)CCC(CC1)c1cnn2ccc(nc12)c1ncccn1
InChi:	InChI=1S/C16H15F2N5/c17-16(18)5-2-11(3-6-16)12-10-21-23-9-4-13(22-15(12)23)14-19-7-1-8-20-14/h1,4,7-11H,2-3,5-6H2
Definition date:	2024-06-12
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	(8S)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine

A1BA4

A1BA4
Name:	(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-3-(1H-imidazol-4-yl)propanoic acid (non-preferred name)
Formula:	C16 H21 N8 O8 P
SMILES:	O=C(O)C(Cc1c[NH]cn1)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:	InChI=1S/C16H21N8O8P/c17-13-10-14(21-5-20-13)24(6-22-10)15-12(26)11(25)9(32-15)3-31-33(29,30)23-8(16(27)28)1-7-2-18-4-19-7/h2,4-6,8-9,11-12,15,25-26H,1,3H2,(H,18,19)(H,27,28)(H2,17,20,21)(H2,23,29,30)/t8-,9+,11+,12+,15+/m0/s1
Synonyms:	Histidine-5'-O-adenosine phosphoramidate
Definition date:	2024-09-27
Last modified:	2024-10-11
Release date:	2024-10-16
Identifier:	(2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-3-(1H-imidazol-4-yl)propanoic acid (non-preferred name)

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數據於2024-11-06公開中

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