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YU6
YU6
表記:(5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
組成式:C27 H27 Cl N4 O2
SMILES:Cc1ccc(c(Cl)c1)c1cc2nc([NH]c2c(c1)C(=O)O)CN1CCN(CC1)Cc1ccccc1
InChi:InChI=1S/C27H27ClN4O2/c1-18-7-8-21(23(28)13-18)20-14-22(27(33)34)26-24(15-20)29-25(30-26)17-32-11-9-31(10-12-32)16-19-5-3-2-4-6-19/h2-8,13-15H,9-12,16-17H2,1H3,(H,29,30)(H,33,34)
定義日:2023-02-21
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(5M)-2-[(4-benzylpiperazin-1-yl)methyl]-5-(2-chloro-4-methylphenyl)-1H-benzimidazole-7-carboxylic acid
YUB
YUB
表記:(8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
組成式:C19 H16 Cl F N6 O
SMILES:Fc1ccccc1NCC1=CC(=O)n2nc(nc2N1)NCc1ccccc1Cl
InChi:InChI=1S/C19H16ClFN6O/c20-14-6-2-1-5-12(14)10-23-18-25-19-24-13(9-17(28)27(19)26-18)11-22-16-8-4-3-7-15(16)21/h1-9,22H,10-11H2,(H2,23,24,25,26)
定義日:2023-02-21
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(8R)-2-{[(2-chlorophenyl)methyl]amino}-5-[(2-fluoroanilino)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
YUF
YUF
表記:(5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid
組成式:C21 H15 Cl N2 O2
SMILES:Cc1ccc(c2cc3ncn(c3c(c2)C(=O)O)c2ccccc2)c(Cl)c1
InChi:InChI=1S/C21H15ClN2O2/c1-13-7-8-16(18(22)9-13)14-10-17(21(25)26)20-19(11-14)23-12-24(20)15-5-3-2-4-6-15/h2-12H,1H3,(H,25,26)
定義日:2023-02-21
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(5M)-5-(2-chloro-4-methylphenyl)-1-phenyl-1H-benzimidazole-7-carboxylic acid
ZHX
ZHX
表記:~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-3-methyl-butanamide
組成式:C16 H21 N3 O2
SMILES:CC(C)CC(=O)NC1=C(C)N(C)N(C1=O)c2ccccc2
InChi:InChI=1S/C16H21N3O2/c1-11(2)10-14(20)17-15-12(3)18(4)19(16(15)21)13-8-6-5-7-9-13/h5-9,11H,10H2,1-4H3,(H,17,20)
定義日:2023-06-23
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:~{N}-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-3-methyl-butanamide
A1H0F
A1H0F
表記:(2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol
組成式:C5 H8 F2 O3
SMILES:OC[CH]1OCC(F)(F)[CH]1O
InChi:InChI=1S/C5H8F2O3/c6-5(7)2-10-3(1-8)4(5)9/h3-4,8-9H,1-2H2/t3-,4-/m1/s1
定義日:2023-12-15
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(2~{R},3~{R})-4,4-bis(fluoranyl)-2-(hydroxymethyl)oxolan-3-ol
A1H4B
A1H4B
表記:3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid
組成式:C23 H22 N6 O5 S
SMILES:Nc1ncnc2n(cnc12)[CH]3O[CH](CSCc4cc(cc(c4)c5cccnc5)C(O)=O)[CH](O)[CH]3O
InChi:InChI=1S/C23H22N6O5S/c24-20-17-21(27-10-26-20)29(11-28-17)22-19(31)18(30)16(34-22)9-35-8-12-4-14(6-15(5-12)23(32)33)13-2-1-3-25-7-13/h1-7,10-11,16,18-19,22,30-31H,8-9H2,(H,32,33)(H2,24,26,27)/t16-,18-,19-,22-/m1/s1
別名:3-(((((2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl)thio)methyl)-5-(pyridin-3-yl)benzoic acid
定義日:2024-02-13
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:3-[[(2~{S},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanylmethyl]-5-pyridin-3-yl-benzoic acid
I6I
I6I
表記:N-{4-[4-(2-amino-4-oxo-1,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-D-gamma-glutamyl-L-gamma-glutamyl-D-glutamic acid
組成式:C32 H38 F N7 O12
SMILES:O=C(O)C(CCC(=O)O)NC(=O)CCC(NC(=O)CCC(NC(=O)c1ccc(cc1F)CCCCn1ccc2NC(N)=NC(=O)c21)C(=O)O)C(=O)O
InChi:InChI=1S/C32H38FN7O12/c33-18-15-16(3-1-2-13-40-14-12-19-26(40)28(46)39-32(34)38-19)4-5-17(18)27(45)37-22(31(51)52)7-10-24(42)35-20(29(47)48)6-9-23(41)36-21(30(49)50)8-11-25(43)44/h4-5,12,14-15,20-22H,1-3,6-11,13H2,(H,35,42)(H,36,41)(H,37,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H3,34,38,39,46)/t20-,21+,22+/m0/s1
定義日:2023-07-27
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:N-{4-[4-(2-amino-4-oxo-1,4-dihydro-5H-pyrrolo[3,2-d]pyrimidin-5-yl)butyl]-2-fluorobenzoyl}-D-gamma-glutamyl-L-gamma-glutamyl-D-glutamic acid
RK3
RK3
表記:(1S,3S,4R,5R,7R,15R,16S,17R)-5-imidazo[2,1-f]purin-3-yl-10,12-bis(oxidanyl)-10,12-bis(oxidanylidene)-2,6,9,11,13,18-hexaoxa-10$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{3,7}]octadecane-4,16,17-triol
組成式:C17 H21 N5 O13 P2
SMILES:O[CH]1[CH](O)[CH]2O[CH]1CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O2)n4cnc5c6nccn6cnc45
InChi:InChI=1S/C17H21N5O13P2/c23-10-7-3-30-36(26,27)35-37(28,29)31-4-8-13(34-17(33-7)11(10)24)12(25)16(32-8)22-6-19-9-14-18-1-2-21(14)5-20-15(9)22/h1-2,5-8,10-13,16-17,23-25H,3-4H2,(H,26,27)(H,28,29)/t7-,8-,10-,11-,12-,13-,16-,17+/m1/s1
別名:1''-3'gc(etheno)ADPR
定義日:2022-11-30
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(1~{S},3~{S},4~{R},5~{R},7~{R},15~{R},16~{S},17~{R})-5-imidazo[2,1-f]purin-3-yl-10,12-bis(oxidanyl)-10,12-bis(oxidanylidene)-2,6,9,11,13,18-hexaoxa-10$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{3,7}]octadecane-4,16,17-triol
C55
C55
表記:(7E)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid
組成式:C8 H11 N3 O7
SMILES:O=C(CO/N=C/C(=O)NCC(=O)O)NCC(=O)O
InChi:InChI=1S/C8H11N3O7/c12-5(9-2-7(14)15)1-11-18-4-6(13)10-3-8(16)17/h1H,2-4H2,(H,9,12)(H,10,13)(H,14,15)(H,16,17)/b11-1+
定義日:2024-02-15
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(7E)-4,9-dioxo-6-oxa-3,7,10-triazadodec-7-ene-1,12-dioic acid (non-preferred name)
U4R
U4R
表記:(2E)-but-2-en-1-yl dihydrogen phosphate
組成式:C4 H9 O4 P
SMILES:O=P(O)(O)OCC=CC
InChi:InChI=1S/C4H9O4P/c1-2-3-4-8-9(5,6)7/h2-3H,4H2,1H3,(H2,5,6,7)/b3-2+
定義日:2023-08-30
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(2E)-but-2-en-1-yl dihydrogen phosphate
U5O
U5O
表記:(2E)-2-methylbut-2-en-1-yl dihydrogen phosphate
組成式:C5 H11 O4 P
SMILES:O=P(O)(O)OCC(C)=CC
InChi:InChI=1S/C5H11O4P/c1-3-5(2)4-9-10(6,7)8/h3H,4H2,1-2H3,(H2,6,7,8)/b5-3+
定義日:2023-08-30
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(2E)-2-methylbut-2-en-1-yl dihydrogen phosphate
U69
U69
表記:2-cyclopentylideneethyl dihydrogen phosphate
組成式:C7 H13 O4 P
SMILES:O=P(O)(O)OCC=C1CCCC1
InChi:InChI=1S/C7H13O4P/c8-12(9,10)11-6-5-7-3-1-2-4-7/h5H,1-4,6H2,(H2,8,9,10)
定義日:2023-08-30
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:2-cyclopentylideneethyl dihydrogen phosphate
U7M
U7M
表記:1-butyl-3-(4-sulfamoylphenyl)urea
組成式:C11 H17 N3 O3 S
SMILES:CCCCNC(=O)Nc1ccc(cc1)[S](N)(=O)=O
InChi:InChI=1S/C11H17N3O3S/c1-2-3-8-13-11(15)14-9-4-6-10(7-5-9)18(12,16)17/h4-7H,2-3,8H2,1H3,(H2,12,16,17)(H2,13,14,15)
別名:4-(3-butylureido)benzenesulfonamide
定義日:2023-01-27
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:1-butyl-3-(4-sulfamoylphenyl)urea
U9O
U9O
表記:5-azanyl-1-oxidanyl-pentan-2-one
組成式:C5 H11 N O2
SMILES:NCCCC(=O)CO
InChi:InChI=1S/C5H11NO2/c6-3-1-2-5(8)4-7/h7H,1-4,6H2
定義日:2023-08-31
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:5-azanyl-1-oxidanyl-pentan-2-one
UA9
UA9
表記:[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate
組成式:C40 H56 N4 O7
SMILES:COC1=CC(=O)N([CH]1Cc2ccccc2)C(=O)CC[CH](C)NC(=O)[CH](CC(C)C)NC(=O)[CH](CC(C)C)OC(=O)[CH](Cc3ccccc3)N(C)C
InChi:InChI=1S/C40H56N4O7/c1-26(2)21-31(42-39(48)35(22-27(3)4)51-40(49)33(43(6)7)24-30-17-13-10-14-18-30)38(47)41-28(5)19-20-36(45)44-32(34(50-8)25-37(44)46)23-29-15-11-9-12-16-29/h9-18,25-28,31-33,35H,19-24H2,1-8H3,(H,41,47)(H,42,48)/t28-,31-,32-,33-,35-/m0/s1
定義日:2023-01-31
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:[(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-5-oxidanylidene-2-(phenylmethyl)-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S})-2-(dimethylamino)-3-phenyl-propanoate
UE0
UE0
表記:(3~{S})-1-ethanoyl-3-(4-methylphenyl)piperidine-3-carboxylic acid
組成式:C15 H19 N O3
SMILES:CC(=O)N1CCC[C](C1)(C(O)=O)c2ccc(C)cc2
InChi:InChI=1S/C15H19NO3/c1-11-4-6-13(7-5-11)15(14(18)19)8-3-9-16(10-15)12(2)17/h4-7H,3,8-10H2,1-2H3,(H,18,19)/t15-/m1/s1
定義日:2023-02-01
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:(3~{S})-1-ethanoyl-3-(4-methylphenyl)piperidine-3-carboxylic acid
UE7
UE7
表記:1-ethyl-3-(4-sulfamoylphenyl)urea
組成式:C9 H13 N3 O3 S
SMILES:CCNC(=O)Nc1ccc(cc1)[S](N)(=O)=O
InChi:InChI=1S/C9H13N3O3S/c1-2-11-9(13)12-7-3-5-8(6-4-7)16(10,14)15/h3-6H,2H2,1H3,(H2,10,14,15)(H2,11,12,13)
別名:4-(3-ethylureido)benzenesulfonamide
定義日:2023-02-02
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:1-ethyl-3-(4-sulfamoylphenyl)urea
UEF
UEF
表記:~{N}-(3,3-dimethylcyclobutyl)imidazo[5,1-b][1,3]thiazole-3-carboxamide
組成式:C12 H15 N3 O S
SMILES:CC1(C)CC(C1)NC(=O)c2csc3cncn23
InChi:InChI=1S/C12H15N3OS/c1-12(2)3-8(4-12)14-11(16)9-6-17-10-5-13-7-15(9)10/h5-8H,3-4H2,1-2H3,(H,14,16)
定義日:2023-02-02
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:~{N}-(3,3-dimethylcyclobutyl)imidazo[5,1-b][1,3]thiazole-3-carboxamide
UF3
UF3
表記:9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-dione
組成式:C11 H6 Cl N3 O2
SMILES:Clc1ccc2ncc3NC(=O)C(=O)Nc3c2c1
InChi:InChI=1S/C11H6ClN3O2/c12-5-1-2-7-6(3-5)9-8(4-13-7)14-10(16)11(17)15-9/h1-4H,(H,14,16)(H,15,17)
定義日:2023-02-03
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:9-chloranyl-1,4-dihydropyrazino[2,3-c]quinoline-2,3-dione
UFI
UFI
表記:6-methoxy-2-oxidanyl-benzo[de]isoquinoline-1,3-dione
組成式:C13 H9 N O4
SMILES:COc1ccc2C(=O)N(O)C(=O)c3cccc1c23
InChi:InChI=1S/C13H9NO4/c1-18-10-6-5-9-11-7(10)3-2-4-8(11)12(15)14(17)13(9)16/h2-6,17H,1H3
定義日:2023-02-03
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:6-methoxy-2-oxidanyl-benzo[de]isoquinoline-1,3-dione
UG0
UG0
表記:6-fluoranyl-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
組成式:C14 H13 F N2 O
SMILES:Cc1ccc(CNC(=O)c2ccc(F)nc2)cc1
InChi:InChI=1S/C14H13FN2O/c1-10-2-4-11(5-3-10)8-17-14(18)12-6-7-13(15)16-9-12/h2-7,9H,8H2,1H3,(H,17,18)
定義日:2023-02-03
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:6-fluoranyl-~{N}-[(4-methylphenyl)methyl]pyridine-3-carboxamide
UHL
UHL
表記:5-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine
組成式:C5 H9 N3 O2
SMILES:COCCc1oc(N)nn1
InChi:InChI=1S/C5H9N3O2/c1-9-3-2-4-7-8-5(6)10-4/h2-3H2,1H3,(H2,6,8)
定義日:2023-02-03
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:5-(2-methoxyethyl)-1,3,4-oxadiazol-2-amine
UHR
UHR
表記:[(2R)-oxan-2-yl]methanamine
組成式:C6 H13 N O
SMILES:NC[CH]1CCCCO1
InChi:InChI=1S/C6H13NO/c7-5-6-3-1-2-4-8-6/h6H,1-5,7H2/t6-/m1/s1
定義日:2023-02-06
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:[(2~{R})-oxan-2-yl]methanamine
UI4
UI4
表記:4-pyridin-2-ylphenol
組成式:C11 H9 N O
SMILES:Oc1ccc(cc1)c2ccccn2
InChi:InChI=1S/C11H9NO/c13-10-6-4-9(5-7-10)11-3-1-2-8-12-11/h1-8,13H
定義日:2023-02-06
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:4-pyridin-2-ylphenol
UI7
UI7
表記:N-[3-(hydroxymethyl)phenyl]ethanamide
組成式:C9 H11 N O2
SMILES:CC(=O)Nc1cccc(CO)c1
InChi:InChI=1S/C9H11NO2/c1-7(12)10-9-4-2-3-8(5-9)6-11/h2-5,11H,6H2,1H3,(H,10,12)
定義日:2023-02-06
最終更新日:2024-02-16
公開日:2024-02-21
識別子（ID）:~{N}-[3-(hydroxymethyl)phenyl]ethanamide

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