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T1Z
T1Z
表記:[1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol
組成式:C9 H7 Cl2 N3 O
SMILES:OCc1cn(nn1)c2ccc(Cl)c(Cl)c2
InChi:InChI=1S/C9H7Cl2N3O/c10-8-2-1-7(3-9(8)11)14-4-6(5-15)12-13-14/h1-4,15H,5H2
定義日:2020-12-13
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:[1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol
T2E
T2E
表記:5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid
組成式:C13 H13 N3 O2
SMILES:Nc1ccc(NCc2cccnc2)c(c1)C(O)=O
InChi:InChI=1S/C13H13N3O2/c14-10-3-4-12(11(6-10)13(17)18)16-8-9-2-1-5-15-7-9/h1-7,16H,8,14H2,(H,17,18)
定義日:2020-12-13
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid
T2H
T2H
表記:5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
組成式:C10 H11 N3 O S
SMILES:CCOc1cccc(c1)c2sc(N)nn2
InChi:InChI=1S/C10H11N3OS/c1-2-14-8-5-3-4-7(6-8)9-12-13-10(11)15-9/h3-6H,2H2,1H3,(H2,11,13)
定義日:2020-12-13
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
T3N
T3N
表記:2-(4-acetamidophenoxy)ethanoic acid
組成式:C10 H11 N O4
SMILES:CC(=O)Nc1ccc(OCC(O)=O)cc1
InChi:InChI=1S/C10H11NO4/c1-7(12)11-8-2-4-9(5-3-8)15-6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)
定義日:2020-12-14
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:2-(4-acetamidophenoxy)ethanoic acid
T3T
T3T
表記:1-(1,3-benzodioxol-5-yl)-~{N}-(pyridin-2-ylmethyl)methanamine
組成式:C14 H14 N2 O2
SMILES:C1Oc2ccc(CNCc3ccccn3)cc2O1
InChi:InChI=1S/C14H14N2O2/c1-2-6-16-12(3-1)9-15-8-11-4-5-13-14(7-11)18-10-17-13/h1-7,15H,8-10H2
定義日:2020-12-14
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:1-(1,3-benzodioxol-5-yl)-~{N}-(pyridin-2-ylmethyl)methanamine
T52
T52
表記:N-{6-[3-(4-Aminobutoxy)-5-propoxyphenoxy]-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl}-3,4-dimethoxybenzene-1-sulfonamide
組成式:C30 H39 N4 O8 S
SMILES:CCCOc1cc(OCCCC[NH3+])cc(Oc2cc3N(C)C(=O)N(C)c3cc2N[S](=O)(=O)c4ccc(OC)c(OC)c4)c1
InChi:InChI=1S/C30H38N4O8S/c1-6-12-40-20-14-21(41-13-8-7-11-31)16-22(15-20)42-28-19-26-25(33(2)30(35)34(26)3)18-24(28)32-43(36,37)23-9-10-27(38-4)29(17-23)39-5/h9-10,14-19,32H,6-8,11-13,31H2,1-5H3/p+1
別名:~{N}-[6-[3-(4-azanylbutoxy)-5-propoxy-phenoxy]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]-3,4-dimethoxy-benzenesulfonamide
定義日:2020-12-15
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:4-[3-[6-[(3,4-dimethoxyphenyl)sulfonylamino]-1,3-dimethyl-2-oxidanylidene-benzimidazol-5-yl]oxy-5-propoxy-phenoxy]butylazanium
T7W
T7W
表記:(R)-3,3-dimethyl-5-oxo-5-(6-(3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)pentanoic acid
組成式:C20 H22 N6 O4
SMILES:CC(C)(CC(O)=O)CC(=O)N1Cc2nc[nH]c2C[CH]1c3onc(n3)c4ccncc4
InChi:InChI=1S/C20H22N6O4/c1-20(2,9-17(28)29)8-16(27)26-10-14-13(22-11-23-14)7-15(26)19-24-18(25-30-19)12-3-5-21-6-4-12/h3-6,11,15H,7-10H2,1-2H3,(H,22,23)(H,28,29)/t15-/m1/s1
別名: 3,3-dimethyl-5-oxidanylidene-5-[(6~{R})-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pentanoic acid
定義日:2020-12-17
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:3,3-dimethyl-5-oxidanylidene-5-[(6~{R})-6-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]pentanoic acid
T82
T82
表記:(S,E)-3-(2-(3-bromo-4-hydroxybenzylidene)hydrazineyl)-2-(3-chlorophenyl)-3-oxopropan-1-aminium
組成式:C16 H15 Br Cl N3 O2
SMILES:NC[CH](C(=O)NN=Cc1ccc(O)c(Br)c1)c2cccc(Cl)c2
InChi:InChI=1S/C16H15BrClN3O2/c17-14-6-10(4-5-15(14)22)9-20-21-16(23)13(8-19)11-2-1-3-12(18)7-11/h1-7,9,13,22H,8,19H2,(H,21,23)/b20-9+/t13-/m1/s1
別名:(2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide
定義日:2020-12-17
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:(2~{S})-3-azanyl-~{N}-[(~{E})-(3-bromanyl-4-oxidanyl-phenyl)methylideneamino]-2-(3-chlorophenyl)propanamide
T9B
T9B
表記:(2S)-N-(4-Methoxybenzyl)tetrahydrofuran-2-carboxamide
組成式:C13 H17 N O3
SMILES:COc1ccc(CNC(=O)[CH]2CCCO2)cc1
InChi:InChI=1S/C13H17NO3/c1-16-11-6-4-10(5-7-11)9-14-13(15)12-3-2-8-17-12/h4-7,12H,2-3,8-9H2,1H3,(H,14,15)/t12-/m0/s1
別名:(2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide
定義日:2020-12-20
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:(2~{S})-~{N}-[(4-methoxyphenyl)methyl]oxolane-2-carboxamide
T9K
T9K
表記:methyl 2-(4-cyanophenoxy)ethanoate
組成式:C10 H9 N O3
SMILES:COC(=O)COc1ccc(cc1)C#N
InChi:InChI=1S/C10H9NO3/c1-13-10(12)7-14-9-4-2-8(6-11)3-5-9/h2-5H,7H2,1H3
別名:methyl 2-(4-cyanophenoxy)acetate
定義日:2020-12-20
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:methyl 2-(4-cyanophenoxy)ethanoate
T9Q
T9Q
表記:N-Benzyl-2-methoxyacetamide
組成式:C10 H13 N O2
SMILES:COCC(=O)NCc1ccccc1
InChi:InChI=1S/C10H13NO2/c1-13-8-10(12)11-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,11,12)
別名:2-methoxy-~{N}-(phenylmethyl)ethanamide
定義日:2020-12-20
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:2-methoxy-~{N}-(phenylmethyl)ethanamide
T9W
T9W
表記:2-[4-(2,5-Dioxopyrrolidin-1-yl)phenoxy]acetate
組成式:C12 H10 N O5
SMILES:[O-]C(=O)COc1ccc(cc1)N2C(=O)CCC2=O
InChi:InChI=1S/C12H11NO5/c14-10-5-6-11(15)13(10)8-1-3-9(4-2-8)18-7-12(16)17/h1-4H,5-7H2,(H,16,17)/p-1
別名:2-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoic acid
定義日:2020-12-20
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:2-[4-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]phenoxy]ethanoate
T9Z
T9Z
表記:2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol
組成式:C15 H18 N O2
SMILES:Oc1c(C[NH+]2CCOCC2)ccc3ccccc13
InChi:InChI=1S/C15H17NO2/c17-15-13(11-16-7-9-18-10-8-16)6-5-12-3-1-2-4-14(12)15/h1-6,17H,7-11H2/p+1
定義日:2020-12-20
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:2-(morpholin-4-ium-4-ylmethyl)naphthalen-1-ol
TAH
TAH
表記:2-(benzyloxy)benzohydrazide
組成式:C14 H14 N2 O2
SMILES:NNC(=O)c1ccccc1OCc2ccccc2
InChi:InChI=1S/C14H14N2O2/c15-16-14(17)12-8-4-5-9-13(12)18-10-11-6-2-1-3-7-11/h1-9H,10,15H2,(H,16,17)
別名:2-phenylmethoxybenzohydrazide
定義日:2020-12-20
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:2-phenylmethoxybenzohydrazide
TB5
TB5
表記:4-(4-pyrrol-1-ylphenyl)morpholine
組成式:C14 H16 N2 O
SMILES:C1CN(CCO1)c2ccc(cc2)n3cccc3
InChi:InChI=1S/C14H16N2O/c1-2-8-15(7-1)13-3-5-14(6-4-13)16-9-11-17-12-10-16/h1-8H,9-12H2
別名:4-[4-(1H-pyrrol-1-yl)phenyl]morpholine
定義日:2020-12-20
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:4-(4-pyrrol-1-ylphenyl)morpholine
WCD
WCD
表記:(2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
組成式:C18 H29 N3 O7 S
SMILES:C(O)C(C)(C)C(O)C(NCCC(NCCSC1C(N2C(CC2C1)=O)C(O)=O)=O)=O
InChi:InChI=1S/C18H29N3O7S/c1-18(2,9-22)15(25)16(26)20-4-3-12(23)19-5-6-29-11-7-10-8-13(24)21(10)14(11)17(27)28/h10-11,14-15,22,25H,3-9H2,1-2H3,(H,19,23)(H,20,26)(H,27,28)/t10-,11+,14-,15-/m0/s1
別名:(2R)-pantetheinylated carbapenam
定義日:2020-10-12
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:(2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
XR4
XR4
表記:N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide)
組成式:C68 H88 Cl2 F2 N14 O13 S2
SMILES:c6(C(NC5CCN(C(=O)CCOCCOCCOCCOCCOCCC(N1CCC(CC1)NC(=O)c2c(cc(cc2)Nc3ncc(c(n3)Nc4cc(c(cc4)Cl)NS(C(C)(C)C)(=O)=O)C)F)=O)CC5)=O)ccc(cc6F)Nc7nc(c(C)cn7)Nc8ccc(c(c8)NS(C(C)(C)C)(=O)=O)Cl
InChi:InChI=1S/C68H88Cl2F2N14O13S2/c1-43-41-73-65(81-61(43)75-49-11-15-53(69)57(39-49)83-100(91,92)67(3,4)5)79-47-9-13-51(55(71)37-47)63(89)77-45-17-23-85(24-18-45)59(87)21-27-95-29-31-97-33-35-99-36-34-98-32-30-96-28-22-60(88)86-25-19-46(20-26-86)78-64(90)52-14-10-48(38-56(52)72)80-66-74-42-44(2)62(82-66)76-50-12-16-54(70)58(40-50)84-101(93,94)68(6,7)8/h9-16,37-42,45-46,83-84H,17-36H2,1-8H3,(H,77,89)(H,78,90)(H2,73,75,79,81)(H2,74,76,80,82)
定義日:2021-01-07
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:N,N'-[(1,19-dioxo-4,7,10,13,16-pentaoxanonadecane-1,19-diyl)di(piperidine-1,4-diyl)]bis(4-{[4-({3-[(tert-butylsulfonyl)amino]-4-chlorophenyl}amino)-5-methylpyrimidin-2-yl]amino}-2-fluorobenzamide)
XR7
XR7
表記:N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide)
組成式:C44 H50 N4 O11 S2
SMILES:c1(NS(CC)(=O)=O)ccc(c(c1)C=3c2ccccc2C(N(C=3)C)=O)OCCOCCOCCOCCOc4c(cc(cc4)NS(CC)(=O)=O)C5=CN(C)C(=O)c6ccccc56
InChi:InChI=1S/C44H50N4O11S2/c1-5-60(51,52)45-31-15-17-41(37(27-31)39-29-47(3)43(49)35-13-9-7-11-33(35)39)58-25-23-56-21-19-55-20-22-57-24-26-59-42-18-16-32(46-61(53,54)6-2)28-38(42)40-30-48(4)44(50)36-14-10-8-12-34(36)40/h7-18,27-30,45-46H,5-6,19-26H2,1-4H3
定義日:2021-01-07
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:N,N'-(oxybis{(ethane-2,1-diyl)oxyethane-2,1-diyloxy[3-(2-methyl-1-oxo-1,2-dihydroisoquinolin-4-yl)-4,1-phenylene]})di(ethane-1-sulfonamide)
XSM
XSM
表記:(2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid
組成式:C8 H14 B N3 O4
SMILES:c1c(ncn1)CNC(C(O)=O)CCB(O)O
InChi:InChI=1S/C8H14BN3O4/c13-8(14)7(1-2-9(15)16)11-4-6-3-10-5-12-6/h3,5,7,11,15-16H,1-2,4H2,(H,10,12)(H,13,14)/t7-/m1/s1
定義日:2021-01-10
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:(2R)-4-borono-2-{[(1H-imidazol-4-yl)methyl]amino}butanoic acid
XTA
XTA
表記:(1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid
組成式:C28 H32 Cl2 N6 O3
SMILES:c2nc(N1CCN(C)CC1)ncc2Oc4cc(CN3CCC(CC(O)=O)CC3)cc(n4)c5cc(cc(c5)Cl)Cl
InChi:InChI=1S/C28H32Cl2N6O3/c1-34-6-8-36(9-7-34)28-31-16-24(17-32-28)39-26-11-20(18-35-4-2-19(3-5-35)12-27(37)38)10-25(33-26)21-13-22(29)15-23(30)14-21/h10-11,13-17,19H,2-9,12,18H2,1H3,(H,37,38)
定義日:2021-01-12
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:(1-{[2-(3,5-dichlorophenyl)-6-{[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy}pyridin-4-yl]methyl}piperidin-4-yl)acetic acid
XXS
XXS
表記:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
組成式:C20 H24 N6 O2 S
SMILES:C1(C)COCCN1c5cc(C2(S(C)(=N)=O)CC2)nc(c4cccc3c4cnn3)n5
InChi:InChI=1S/C20H24N6O2S/c1-13-12-28-9-8-26(13)18-10-17(20(6-7-20)29(2,21)27)23-19(24-18)14-4-3-5-16-15(14)11-22-25-16/h3-5,10-11,13,21H,6-9,12H2,1-2H3,(H,22,25)/t13-,29-/m1/s1
定義日:2021-01-18
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:4-{4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(S-methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl}-1H-indazole
Y5D
Y5D
表記:{1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
組成式:C28 H32 F N9 O2 S
SMILES:c5c(c4c1c(ncc1)nc(Nc3ccc(C2CCN(C)CC2)c(c3)F)n4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N
InChi:InChI=1S/C28H32FN9O2S/c1-3-41(39,40)37-17-28(18-37,9-10-30)38-16-20(15-32-38)25-23-6-11-31-26(23)35-27(34-25)33-21-4-5-22(24(29)14-21)19-7-12-36(2)13-8-19/h4-6,11,14-16,19H,3,7-9,12-13,17-18H2,1-2H3,(H2,31,33,34,35)
定義日:2021-02-04
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:{1-(ethylsulfonyl)-3-[4-(2-{[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
Y5G
Y5G
表記:{1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
組成式:C28 H33 N9 O2 S
SMILES:c5c(c3c4c(nc(Nc2ccc(C1CCN(C)CC1)cc2)n3)ncc4)cnn5C6(CN(C6)S(CC)(=O)=O)CC#N
InChi:InChI=1S/C28H33N9O2S/c1-3-40(38,39)36-18-28(19-36,11-12-29)37-17-22(16-31-37)25-24-8-13-30-26(24)34-27(33-25)32-23-6-4-20(5-7-23)21-9-14-35(2)15-10-21/h4-8,13,16-17,21H,3,9-11,14-15,18-19H2,1-2H3,(H2,30,32,33,34)
定義日:2021-02-04
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:{1-(ethylsulfonyl)-3-[4-(2-{[4-(1-methylpiperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]azetidin-3-yl}acetonitrile
YD7
YD7
表記:~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
組成式:C26 H33 N7 O2
SMILES:CC(C)OC1CN(C1)C(=O)N[CH]2CCCCc3cc(ccc23)c4ccnc(Nc5cnn(C)c5)n4
InChi:InChI=1S/C26H33N7O2/c1-17(2)35-21-15-33(16-21)26(34)31-24-7-5-4-6-18-12-19(8-9-22(18)24)23-10-11-27-25(30-23)29-20-13-28-32(3)14-20/h8-14,17,21,24H,4-7,15-16H2,1-3H3,(H,31,34)(H,27,29,30)/t24-/m1/s1
定義日:2021-02-22
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:~{N}-[(5~{R})-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5~{H}-benzo[7]annulen-5-yl]-3-propan-2-yloxy-azetidine-1-carboxamide
2TR
2TR
表記:6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide
組成式:C20 H22 Cl F N4 O2
SMILES:CN(C)C(=O)c1c(N)ccc(c1F)c1cnc2NCC3(CCC(O)C3)c2c1Cl
InChi:InChI=1S/C20H22ClFN4O2/c1-26(2)19(28)14-13(23)4-3-11(17(14)22)12-8-24-18-15(16(12)21)20(9-25-18)6-5-10(27)7-20/h3-4,8,10,27H,5-7,9,23H2,1-2H3,(H,24,25)/t10-,20-/m1/s1
定義日:2021-06-30
最終更新日:2021-12-31
公開日:2022-01-05
識別子（ID）:6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide

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件を2024-09-04に公開中

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