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A1BRA
A1BRA
表記:5-[(3-chlorobenzene-1-sulfonyl)methoxy]-6-methyl-N-[(pyridin-3-yl)methyl]pyrazine-2-carboxamide
組成式:C19 H17 Cl N4 O4 S
SMILES:Clc1cccc(c1)S(=O)(=O)COc1ncc(nc1C)C(=O)NCc1cccnc1
InChi:InChI=1S/C19H17ClN4O4S/c1-13-19(28-12-29(26,27)16-6-2-5-15(20)8-16)23-11-17(24-13)18(25)22-10-14-4-3-7-21-9-14/h2-9,11H,10,12H2,1H3,(H,22,25)
定義日:2025-01-14
最終更新日:2025-02-28
公開日:2025-03-05
識別子（ID）:5-[(3-chlorobenzene-1-sulfonyl)methoxy]-6-methyl-N-[(pyridin-3-yl)methyl]pyrazine-2-carboxamide
A1BRB
A1BRB
表記:5-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-N-[1-(pyrazin-2-yl)cyclopropyl]pyrazine-2-carboxamide
組成式:C20 H16 Cl F2 N5 O2
SMILES:Clc1cccc(c1)C(F)(F)COc1cnc(cn1)C(=O)NC1(CC1)c1cnccn1
InChi:InChI=1S/C20H16ClF2N5O2/c21-14-3-1-2-13(8-14)20(22,23)12-30-17-11-26-15(9-27-17)18(29)28-19(4-5-19)16-10-24-6-7-25-16/h1-3,6-11H,4-5,12H2,(H,28,29)
定義日:2025-01-14
最終更新日:2025-02-28
公開日:2025-03-05
識別子（ID）:5-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-N-[1-(pyrazin-2-yl)cyclopropyl]pyrazine-2-carboxamide
A1BXE
A1BXE
表記:N-(5-amino-2-methylphenyl)-3-methylbenzamide
組成式:C15 H16 N2 O
SMILES:O=C(Nc1cc(N)ccc1C)c1cccc(C)c1
InChi:InChI=1S/C15H16N2O/c1-10-4-3-5-12(8-10)15(18)17-14-9-13(16)7-6-11(14)2/h3-9H,16H2,1-2H3,(H,17,18)
定義日:2025-02-20
最終更新日:2025-02-28
公開日:2025-03-05
識別子（ID）:N-(5-amino-2-methylphenyl)-3-methylbenzamide
A1BXF
A1BXF
表記:7,8-dichloro-2-methylquinolin-4-amine
組成式:C10 H8 Cl2 N2
SMILES:Clc1c(Cl)ccc2c(N)cc(C)nc12
InChi:InChI=1S/C10H8Cl2N2/c1-5-4-8(13)6-2-3-7(11)9(12)10(6)14-5/h2-4H,1H3,(H2,13,14)
定義日:2025-02-20
最終更新日:2025-02-28
公開日:2025-03-05
識別子（ID）:7,8-dichloro-2-methylquinolin-4-amine
A1BXQ
A1BXQ
表記:[(3R)-3-aminopyrrolidin-1-yl](2-{[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl}phenyl)methanone
組成式:C23 H25 N3 O2
SMILES:NC1CCN(C1)C(=O)c1ccccc1Cc1cccc2c1nc(C)cc2CO
InChi:InChI=1S/C23H25N3O2/c1-15-11-18(14-27)20-8-4-6-17(22(20)25-15)12-16-5-2-3-7-21(16)23(28)26-10-9-19(24)13-26/h2-8,11,19,27H,9-10,12-14,24H2,1H3/t19-/m1/s1
定義日:2025-02-20
最終更新日:2025-02-28
公開日:2025-03-05
識別子（ID）:[(3R)-3-aminopyrrolidin-1-yl](2-{[4-(hydroxymethyl)-2-methylquinolin-8-yl]methyl}phenyl)methanone
A1BXR
A1BXR
表記:1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
組成式:C17 H21 N3 O2
SMILES:NC1CCN(C1)C(=O)Cc1cccc2c1nc(C)cc2CO
InChi:InChI=1S/C17H21N3O2/c1-11-7-13(10-21)15-4-2-3-12(17(15)19-11)8-16(22)20-6-5-14(18)9-20/h2-4,7,14,21H,5-6,8-10,18H2,1H3/t14-/m1/s1
定義日:2025-02-20
最終更新日:2025-02-28
公開日:2025-03-05
識別子（ID）:1-[(3R)-3-aminopyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
A1BXS
A1BXS
表記:1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
組成式:C18 H23 N3 O2
SMILES:NCC1CCN(C1)C(=O)Cc1cccc2c1nc(C)cc2CO
InChi:InChI=1S/C18H23N3O2/c1-12-7-15(11-22)16-4-2-3-14(18(16)20-12)8-17(23)21-6-5-13(9-19)10-21/h2-4,7,13,22H,5-6,8-11,19H2,1H3/t13-/m0/s1
定義日:2025-02-20
最終更新日:2025-02-28
公開日:2025-03-05
識別子（ID）:1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-[4-(hydroxymethyl)-2-methylquinolin-8-yl]ethan-1-one
A1BXV
A1BXV
表記:N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]-3-(piperidin-4-yl)propanamide
組成式:C19 H25 N3 O2
SMILES:Cc1nc2c(cccc2NC(=O)CCC2CCNCC2)c(CO)c1
InChi:InChI=1S/C19H25N3O2/c1-13-11-15(12-23)16-3-2-4-17(19(16)21-13)22-18(24)6-5-14-7-9-20-10-8-14/h2-4,11,14,20,23H,5-10,12H2,1H3,(H,22,24)
定義日:2025-02-20
最終更新日:2025-02-28
公開日:2025-03-05
識別子（ID）:N-[4-(hydroxymethyl)-2-methylquinolin-8-yl]-3-(piperidin-4-yl)propanamide
WKO
WKO
表記:2-O-acetyl-beta-D-xylopyranose
組成式:C7 H12 O6
SMILES:OC1OCC(O)C(O)C1OC(C)=O
InChi:InChI=1S/C7H12O6/c1-3(8)13-6-5(10)4(9)2-12-7(6)11/h4-7,9-11H,2H2,1H3/t4-,5+,6-,7-/m1/s1
定義日:2023-10-06
最終更新日:2025-02-24
公開日:2025-02-24
識別子（ID）:2-O-acetyl-beta-D-xylopyranose
WKT
WKT
表記:3-O-acetyl-beta-D-xylopyranose
組成式:C7 H12 O6
SMILES:OC1C(OC(C)=O)C(O)COC1O
InChi:InChI=1S/C7H12O6/c1-3(8)13-6-4(9)2-12-7(11)5(6)10/h4-7,9-11H,2H2,1H3/t4-,5-,6+,7-/m1/s1
定義日:2023-10-06
最終更新日:2025-02-24
公開日:2025-02-24
識別子（ID）:3-O-acetyl-beta-D-xylopyranose
WL2
WL2
表記:(1S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
組成式:C10 H14 O4
SMILES:Oc1ccc(cc1OC)C(O)CCO
InChi:InChI=1S/C10H14O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,8,11-13H,4-5H2,1H3/t8-/m0/s1
定義日:2023-10-06
最終更新日:2025-02-24
公開日:2025-02-24
識別子（ID）:(1S)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
WL8
WL8
表記:(1R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
組成式:C10 H14 O4
SMILES:Oc1ccc(cc1OC)C(O)CCO
InChi:InChI=1S/C10H14O4/c1-14-10-6-7(2-3-9(10)13)8(12)4-5-11/h2-3,6,8,11-13H,4-5H2,1H3/t8-/m1/s1
定義日:2023-10-06
最終更新日:2025-02-24
公開日:2025-02-24
識別子（ID）:(1R)-1-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
WLC
WLC
表記:(1S)-1-[(2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,3-diol
組成式:C21 H26 O8
SMILES:OCCC(O)c1cc2c(OC(C2CO)c2cc(OC)c(O)c(OC)c2)c(c1)OC
InChi:InChI=1S/C21H26O8/c1-26-16-8-12(9-17(27-2)19(16)25)20-14(10-23)13-6-11(15(24)4-5-22)7-18(28-3)21(13)29-20/h6-9,14-15,20,22-25H,4-5,10H2,1-3H3/t14-,15+,20+/m1/s1
定義日:2023-10-06
最終更新日:2025-02-24
公開日:2025-02-24
識別子（ID）:(1S)-1-[(2R,3S)-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]propane-1,3-diol
WLI
WLI
表記:4,4'-[(1S,3aR,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxyphenol)
組成式:C22 H26 O8
SMILES:COc1cc(cc(OC)c1O)C1OCC2C1COC2c1cc(OC)c(O)c(OC)c1
InChi:InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14+,21-,22-/m1/s1
定義日:2023-10-06
最終更新日:2025-02-24
公開日:2025-02-24
識別子（ID）:4,4'-[(1S,3aR,4S,6aS)-tetrahydro-1H,3H-furo[3,4-c]furan-1,4-diyl]bis(2,6-dimethoxyphenol)
WLO
WLO
表記:(1S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
組成式:C11 H16 O5
SMILES:COc1cc(cc(OC)c1O)C(O)CCO
InChi:InChI=1S/C11H16O5/c1-15-9-5-7(8(13)3-4-12)6-10(16-2)11(9)14/h5-6,8,12-14H,3-4H2,1-2H3/t8-/m0/s1
定義日:2023-10-06
最終更新日:2025-02-24
公開日:2025-02-24
識別子（ID）:(1S)-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,3-diol
A1D6D
A1D6D
表記:4-(2-chloranyl-6-fluoranyl-quinazolin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one
組成式:C17 H12 Cl F N4 O2
SMILES:COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccc(F)cc34
InChi:InChI=1S/C17H12ClFN4O2/c1-25-10-3-5-14-13(7-10)20-15(24)8-23(14)16-11-6-9(19)2-4-12(11)21-17(18)22-16/h2-7H,8H2,1H3,(H,20,24)
定義日:2024-02-28
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:4-(2-chloranyl-6-fluoranyl-quinazolin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one
A1D6E
A1D6E
表記:6-fluoranyl-4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)-~{N}-methyl-quinazolin-2-amine
組成式:C19 H19 F N4 O
SMILES:CNc1nc2ccc(F)cc2c(n1)N3CCCc4cc(OC)ccc34
InChi:InChI=1S/C19H19FN4O/c1-21-19-22-16-7-5-13(20)11-15(16)18(23-19)24-9-3-4-12-10-14(25-2)6-8-17(12)24/h5-8,10-11H,3-4,9H2,1-2H3,(H,21,22,23)
定義日:2024-02-28
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:6-fluoranyl-4-(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)-~{N}-methyl-quinazolin-2-amine
A1D7B
A1D7B
表記:~{S}-(2-acetamidoethyl) (6~{S})-6-chloranyldecanethioate
組成式:C14 H26 Cl N O2 S
SMILES:CCCC[CH](Cl)CCCCC(=O)SCCNC(C)=O
InChi:InChI=1S/C14H26ClNO2S/c1-3-4-7-13(15)8-5-6-9-14(18)19-11-10-16-12(2)17/h13H,3-11H2,1-2H3,(H,16,17)/t13-/m0/s1
定義日:2024-03-29
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:~{S}-(2-acetamidoethyl) (6~{S})-6-chloranyldecanethioate
A1D7F
A1D7F
表記:5-[(2~{S},7~{R})-7-chloranyl-2-methyl-octyl]benzene-1,3-diol
組成式:C15 H23 Cl O2
SMILES:C[CH](Cl)CCCC[CH](C)Cc1cc(O)cc(O)c1
InChi:InChI=1S/C15H23ClO2/c1-11(5-3-4-6-12(2)16)7-13-8-14(17)10-15(18)9-13/h8-12,17-18H,3-7H2,1-2H3/t11-,12+/m0/s1
定義日:2024-04-02
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:5-[(2~{S},7~{R})-7-chloranyl-2-methyl-octyl]benzene-1,3-diol
A1EAP
A1EAP
表記:3-bromanyl-5-(2-ethylimidazo[1,2-a]pyridin-3-yl)carbonyl-2-oxidanyl-benzenecarbonitrile
組成式:C17 H12 Br N3 O2
SMILES:CCc1nc2ccccn2c1C(=O)c3cc(Br)c(O)c(c3)C#N
InChi:InChI=1S/C17H12BrN3O2/c1-2-13-15(21-6-4-3-5-14(21)20-13)17(23)10-7-11(9-19)16(22)12(18)8-10/h3-8,22H,2H2,1H3
別名:Lingdolinurad
定義日:2024-08-15
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:3-bromanyl-5-(2-ethylimidazo[1,2-a]pyridin-3-yl)carbonyl-2-oxidanyl-benzenecarbonitrile
XI9
XI9
表記:(3M,4aR,5aR)-3-(1H-tetrazol-5-yl)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole
組成式:C8 H8 N6
SMILES:[NH]1nc(c2nnn[NH]2)c2CC3CC3c12
InChi:InChI=1S/C8H8N6/c1-3-2-5-6(4(1)3)9-10-7(5)8-11-13-14-12-8/h3-4H,1-2H2,(H,9,10)(H,11,12,13,14)/t3-,4-/m1/s1
定義日:2023-11-02
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:(3M,4aR,5aR)-3-(1H-tetrazol-5-yl)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole
ZRN
ZRN
表記:(2R,3S)-3-[(2S)-2-amino-4,4-diethyl-6-oxo-1,3-diazinan-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
組成式:C29 H36 N4 O5
SMILES:OC1Cc2ccccc2C1NC(=O)c1cc2c(cc1)OC(C)(COC)C2N1C(=N)NC(CC)(CC)CC1=O
InChi:InChI=1S/C29H36N4O5/c1-5-29(6-2)15-23(35)33(27(30)32-29)25-20-13-18(11-12-22(20)38-28(25,3)16-37-4)26(36)31-24-19-10-8-7-9-17(19)14-21(24)34/h7-13,21,24-25,34H,5-6,14-16H2,1-4H3,(H2,30,32)(H,31,36)/t21-,24-,25+,28+/m1/s1
定義日:2023-03-24
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:(2R,3S)-3-[(2Z)-4,4-diethyl-2-imino-6-oxo-1,3-diazinan-1-yl]-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-(methoxymethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-carboxamide
A1H6Z
A1H6Z
表記:(2~{S})-2-azanyl-3-(6-azanylpyridin-3-yl)propanal
組成式:C8 H11 N3 O2
SMILES:N[CH](Cc1ccc(N)nc1)C(O)=O
InChi:InChI=1S/C8H11N3O2/c9-6(8(12)13)3-5-1-2-7(10)11-4-5/h1-2,4,6H,3,9H2,(H2,10,11)(H,12,13)/t6-/m0/s1
定義日:2024-03-27
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:(2~{S})-2-azanyl-3-(6-azanylpyridin-3-yl)propanoic acid
A1H7V
A1H7V
表記:(2R,3S,4S,5R,6R)-6-dodecoxy-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol
組成式:C18 H35 F O5
SMILES:CCCCCCCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1F
InChi:InChI=1S/C18H35FO5/c1-2-3-4-5-6-7-8-9-10-11-12-23-18-15(19)17(22)16(21)14(13-20)24-18/h14-18,20-22H,2-13H2,1H3/t14-,15-,16-,17-,18-/m1/s1
別名:N-[1-[(2R,3R,4S,5S,6R)-3-fluoranyl-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-octadec-4-en-2-yl]octadecanamide
定義日:2024-04-05
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:(2~{R},3~{S},4~{S},5~{R},6~{R})-6-dodecoxy-5-fluoranyl-2-(hydroxymethyl)oxane-3,4-diol
YFU
YFU
表記:1-ethyl-8-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)carbonyl]-4-[2-oxidanylidene-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one
組成式:C32 H40 N4 O4
SMILES:CCN1CCN(CC(=O)[CH]2Cc3ccccc3CN2)C(=O)c4ccc(cc14)C(=O)N5CCC6(CC5)CC(C6)OC
InChi:InChI=1S/C32H40N4O4/c1-3-34-14-15-36(21-29(37)27-16-22-6-4-5-7-24(22)20-33-27)31(39)26-9-8-23(17-28(26)34)30(38)35-12-10-32(11-13-35)18-25(19-32)40-2/h4-9,17,25,27,33H,3,10-16,18-21H2,1-2H3/t27-/m0/s1
定義日:2023-11-30
最終更新日:2025-02-21
公開日:2025-02-26
識別子（ID）:1-ethyl-8-[(2-methoxy-7-azaspiro[3.5]nonan-7-yl)carbonyl]-4-[2-oxidanylidene-2-[(3~{S})-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one

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件を2025-10-22に公開中

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