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XPI
XPI
表記:4-[[(2~{R})-5-oxidanylidene-2-(2,4,5-trimethoxyphenyl)-2~{H}-furan-4-yl]amino]benzenesulfonamide
組成式:C19 H20 N2 O7 S
SMILES:COc1cc(OC)c(cc1OC)[CH]2OC(=O)C(=C2)Nc3ccc(cc3)[S](N)(=O)=O
InChi:InChI=1S/C19H20N2O7S/c1-25-15-10-18(27-3)17(26-2)8-13(15)16-9-14(19(22)28-16)21-11-4-6-12(7-5-11)29(20,23)24/h4-10,16,21H,1-3H3,(H2,20,23,24)/t16-/m1/s1
定義日:2023-11-07
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:4-[[(2~{R})-5-oxidanylidene-2-(2,4,5-trimethoxyphenyl)-2~{H}-furan-4-yl]amino]benzenesulfonamide
XBX
XBX
表記:(2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexadecanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
組成式:C50 H89 N O16
SMILES:CCCCCCCCCCCCCCCC(=O)N[CH](C)[CH](O)C[CH](O)CCCC[CH](O)C[CH](C)C[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](C)CCCC
InChi:InChI=1S/C50H89NO16/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-26-43(55)51-36(5)41(54)33-40(53)25-22-21-24-39(52)27-34(3)28-42(66-46(60)31-37(49(62)63)29-44(56)57)48(35(4)23-9-7-2)67-47(61)32-38(50(64)65)30-45(58)59/h34-42,48,52-54H,6-33H2,1-5H3,(H,51,55)(H,56,57)(H,58,59)(H,62,63)(H,64,65)
定義日:2023-10-30
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:(2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexadecanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
A1D9E
A1D9E
表記:[(2~{R})-2-oxidanyl-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
組成式:C25 H49 O12 P
SMILES:CCCCCCCCCCCCCCCC(=O)OC[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C25H49O12P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(27)35-16-18(26)17-36-38(33,34)37-25-23(31)21(29)20(28)22(30)24(25)32/h18,20-26,28-32H,2-17H2,1H3,(H,33,34)/t18-,20-,21-,22-,23-,24+,25-/m1/s1
定義日:2024-06-19
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:[(2~{R})-2-oxidanyl-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
XGB
XGB
表記:6-bromo-1H-benzo[d]imidazol-2-amine
組成式:C7 H6 Br N3
SMILES:Nc1[nH]c2cc(Br)ccc2n1
InChi:InChI=1S/C7H6BrN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
別名:6-bromanyl-1H-benzimidazol-2-amine
定義日:2023-11-01
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:6-bromanyl-1~{H}-benzimidazol-2-amine
XGF
XGF
表記:5-bromobenzo[d]oxazol-2-amine
組成式:C7 H5 Br N2 O
SMILES:Nc1oc2ccc(Br)cc2n1
InChi:InChI=1S/C7H5BrN2O/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3H,(H2,9,10)
別名:5-bromanyl-1,3-benzoxazol-2-amine
定義日:2023-11-01
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:5-bromanyl-1,3-benzoxazol-2-amine
XH3
XH3
表記:3-[(3-hydroxyphenyl)amino]quinoxaline-2-carboxylic acid
組成式:C15 H11 N3 O3
SMILES:OC(=O)c1nc2ccccc2nc1Nc3cccc(O)c3
InChi:InChI=1S/C15H11N3O3/c19-10-5-3-4-9(8-10)16-14-13(15(20)21)17-11-6-1-2-7-12(11)18-14/h1-8,19H,(H,16,18)(H,20,21)
定義日:2023-11-01
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:3-[(3-hydroxyphenyl)amino]quinoxaline-2-carboxylic acid
XHI
XHI
表記:6-bromanyl-1,3-benzoxazol-2-amine
組成式:C7 H5 Br N2 O
SMILES:Nc1oc2cc(Br)ccc2n1
InChi:InChI=1S/C7H5BrN2O/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H2,9,10)
定義日:2023-11-02
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:6-bromanyl-1,3-benzoxazol-2-amine
XIW
XIW
表記:4-(5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl)benzoic acid
組成式:C15 H12 N4 O2
SMILES:Nc1ccc(cc1)c2n[nH]nc2c3ccc(cc3)C(O)=O
InChi:InChI=1S/C15H12N4O2/c16-12-7-5-10(6-8-12)14-13(17-19-18-14)9-1-3-11(4-2-9)15(20)21/h1-8H,16H2,(H,20,21)(H,17,18,19)
別名:4-[5-(4-aminophenyl)-2H-1,2,3-triazol-4-yl]benzoic acid
定義日:2023-11-02
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:4-[5-(4-aminophenyl)-2~{H}-1,2,3-triazol-4-yl]benzoic acid
XJL
XJL
表記:4-(5-(4-aminophenyl)-1H-pyrazol-1-yl)benzoic acid
組成式:C16 H13 N3 O2
SMILES:Nc1ccc(cc1)c2ccnn2c3ccc(cc3)C(O)=O
InChi:InChI=1S/C16H13N3O2/c17-13-5-1-11(2-6-13)15-9-10-18-19(15)14-7-3-12(4-8-14)16(20)21/h1-10H,17H2,(H,20,21)
別名:4-[5-(4-aminophenyl)pyrazol-1-yl]benzoic acid
定義日:2023-11-03
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:4-[5-(4-aminophenyl)pyrazol-1-yl]benzoic acid
XJW
XJW
表記:4-[(~{Z})-1-cyanoprop-1-enyl]benzoic acid
組成式:C11 H9 N O2
SMILES:CC=C(C#N)c1ccc(cc1)C(O)=O
InChi:InChI=1S/C11H9NO2/c1-2-8(7-12)9-3-5-10(6-4-9)11(13)14/h2-6H,1H3,(H,13,14)
定義日:2023-11-03
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:4-[(~{Z})-1-cyanoprop-1-enyl]benzoic acid
A1H5Y
A1H5Y
表記:(2~{R},3~{S},4~{R},5~{S},6~{S})-6-[(2~{S})-2,3-bis(oxidanyl)propoxy]-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol
組成式:C17 H23 N3 O7
SMILES:OC[CH](O)CO[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1n2cc(nn2)c3ccccc3
InChi:InChI=1S/C17H23N3O7/c21-7-11(23)9-26-17-14(16(25)15(24)13(8-22)27-17)20-6-12(18-19-20)10-4-2-1-3-5-10/h1-6,11,13-17,21-25H,7-9H2/t11-,13+,14-,15+,16+,17-/m0/s1
定義日:2024-03-11
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:(2~{R},3~{S},4~{R},5~{S},6~{S})-6-[(2~{S})-2,3-bis(oxidanyl)propoxy]-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)oxane-3,4-diol
A1H5Z
A1H5Z
表記:(2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)-6-[[(3~{S})-piperidin-3-yl]methoxy]oxane-3,4-diol
組成式:C20 H28 N4 O5
SMILES:OC[CH]1O[CH](OC[CH]2CCCNC2)[CH]([CH](O)[CH]1O)n3cc(nn3)c4ccccc4
InChi:InChI=1S/C20H28N4O5/c25-11-16-18(26)19(27)17(20(29-16)28-12-13-5-4-8-21-9-13)24-10-15(22-23-24)14-6-2-1-3-7-14/h1-3,6-7,10,13,16-21,25-27H,4-5,8-9,11-12H2/t13-,16+,17-,18+,19+,20-/m0/s1
定義日:2024-03-11
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:(2~{R},3~{S},4~{R},5~{S},6~{S})-2-(hydroxymethyl)-5-(4-phenyl-1,2,3-triazol-1-yl)-6-[[(3~{S})-piperidin-3-yl]methoxy]oxane-3,4-diol
XNF
XNF
表記:4-[[(~{S})-dimethoxyphosphoryl-[4-[(~{S})-dimethoxyphosphoryl-[(4-sulfamoylphenyl)amino]methyl]phenyl]methyl]amino]benzenesulfonamide
組成式:C24 H32 N4 O10 P2 S2
SMILES:CO[P](=O)(OC)[CH](Nc1ccc(cc1)[S](N)(=O)=O)c2ccc(cc2)[CH](Nc3ccc(cc3)[S](N)(=O)=O)[P](=O)(OC)OC
InChi:InChI=1S/C24H32N4O10P2S2/c1-35-39(29,36-2)23(27-19-9-13-21(14-10-19)41(25,31)32)17-5-7-18(8-6-17)24(40(30,37-3)38-4)28-20-11-15-22(16-12-20)42(26,33)34/h5-16,23-24,27-28H,1-4H3,(H2,25,31,32)(H2,26,33,34)/t23-,24+
定義日:2023-11-06
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:4-[[(~{S})-dimethoxyphosphoryl-[4-[(~{S})-dimethoxyphosphoryl-[(4-sulfamoylphenyl)amino]methyl]phenyl]methyl]amino]benzenesulfonamide
A1IDZ
A1IDZ
表記:[[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)-5-selenophen-2-yl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C13 H17 N2 O14 P3 Se
SMILES:O[CH]1C[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)N2C=C(C(=O)NC2=O)c3[se]ccc3
InChi:InChI=1S/C13H17N2O14P3Se/c16-8-4-11(15-5-7(10-2-1-3-33-10)12(17)14-13(15)18)27-9(8)6-26-31(22,23)29-32(24,25)28-30(19,20)21/h1-3,5,8-9,11,16H,4,6H2,(H,22,23)(H,24,25)(H,14,17,18)(H2,19,20,21)/t8-,9?,11-/m0/s1
定義日:2024-06-07
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:[[(2~{R},3~{S},5~{R})-5-[2,4-bis(oxidanylidene)-5-selenophen-2-yl-pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
CGO
CGO
表記:sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)
組成式:C32 H22 N6 Na2 O6 S2
SMILES:[Na+][O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c4ccc(/N=N/c3c(c2ccccc2c(c3)S(=O)(=O)[O-][Na+])N)cc4)c(N)c6c5cccc6
InChi:InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34
別名:congo red
定義日:2011-04-21
最終更新日:2024-11-08
識別子（ID）:mu-{3,3'-[biphenyl-4,4'-diyldi(E)diazene-2,1-diyl]bis(4-aminonaphthalene-1-sulfonato-kappaO)(2-)}disodium
6IL
6IL
表記:~{N}-[(1~{R})-4-[4-[(6-fluoranyl-1,3-benzothiazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide
組成式:C23 H20 F N5 O S2
SMILES:Fc1cc2scnc2cc1Nc3ncnc4sc(cc34)C5=CC[CH](CC5)NC(=O)C6CC6
InChi:InChI=1S/C23H20FN5OS2/c24-16-8-20-18(27-11-31-20)9-17(16)29-21-15-7-19(32-23(15)26-10-25-21)12-3-5-14(6-4-12)28-22(30)13-1-2-13/h3,7-11,13-14H,1-2,4-6H2,(H,28,30)(H,25,26,29)/t14-/m0/s1
定義日:2023-02-09
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:~{N}-[(1~{R})-4-[4-[(6-fluoranyl-1,3-benzothiazol-5-yl)amino]thieno[2,3-d]pyrimidin-6-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide
A1A6A
A1A6A
表記:(2S)-phenyl{(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
組成式:C24 H31 N3 O3
SMILES:OC(=O)C(c1ccccc1)N1CCC(OCCCCc2ccc3CCCNc3n2)C1
InChi:InChI=1S/C24H31N3O3/c28-24(29)22(18-7-2-1-3-8-18)27-15-13-21(17-27)30-16-5-4-10-20-12-11-19-9-6-14-25-23(19)26-20/h1-3,7-8,11-12,21-22H,4-6,9-10,13-17H2,(H,25,26)(H,28,29)/t21?,22-/m0/s1
定義日:2024-09-11
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:(2S)-phenyl{(3S)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
A1A6B
A1A6B
表記:(2S)-(2-cyclopropylphenyl){(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
組成式:C27 H35 N3 O3
SMILES:OC(=O)C(c1ccccc1C1CC1)N1CCC(OCCCCc2ccc3CCCNc3n2)C1
InChi:InChI=1S/C27H35N3O3/c31-27(32)25(24-9-2-1-8-23(24)19-10-11-19)30-16-14-22(18-30)33-17-4-3-7-21-13-12-20-6-5-15-28-26(20)29-21/h1-2,8-9,12-13,19,22,25H,3-7,10-11,14-18H2,(H,28,29)(H,31,32)/t22-,25+/m1/s1
定義日:2024-09-11
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:(2S)-(2-cyclopropylphenyl){(3R)-3-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butoxy]pyrrolidin-1-yl}acetic acid
A1AWV
A1AWV
表記:Pexmetinib
組成式:C31 H33 F N6 O3
SMILES:OCCn1ncc2cc(ccc21)Oc1ccc(F)cc1CNC(=O)Nc1cc(nn1c1ccc(C)cc1)C(C)(C)C
InChi:InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)
別名:N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy}phenyl)methyl]urea
定義日:2024-07-08
最終更新日:2024-11-08
公開日:2024-11-13
識別子（ID）:N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy}phenyl)methyl]urea
IEU
IEU
表記:6-chloro-2-{[(4S)-1-methyl-4-phenyl-4,5-dihydro-1H-imidazol-2-yl]methoxy}-4-(morpholin-4-yl)quinazoline
組成式:C23 H22 Cl N5 O2
SMILES:Cn1cc(nc1COc1nc(N2CCOCC2)c2cc(Cl)ccc2n1)c1ccccc1
InChi:InChI=1S/C23H22ClN5O2/c1-28-14-20(16-5-3-2-4-6-16)25-21(28)15-31-23-26-19-8-7-17(24)13-18(19)22(27-23)29-9-11-30-12-10-29/h2-8,13-14H,9-12,15H2,1H3
定義日:2022-01-25
最終更新日:2024-11-07
公開日:2022-10-12
識別子（ID）:6-chloro-2-[(1-methyl-4-phenyl-1H-imidazol-2-yl)methoxy]-4-(morpholin-4-yl)quinazoline
YMZ
YMZ
表記:(11R,12S)- Mefloquine
組成式:C17 H16 F6 N2 O
SMILES:O[CH]([CH]1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
InChi:InChI=1S/C17H16F6N2O/c18-16(19,20)11-5-3-4-9-10(15(26)12-6-1-2-7-24-12)8-13(17(21,22)23)25-14(9)11/h3-5,8,12,15,24,26H,1-2,6-7H2/t12-,15+/m0/s1
定義日:2017-01-30
最終更新日:2024-11-05
公開日:2017-03-01
識別子（ID）:(~{R})-[2,8-bis(trifluoromethyl)quinolin-4-yl]-[(2~{S})-piperidin-2-yl]methanol
XQT
XQT
表記:VU0424465
組成式:C19 H19 F N2 O2
SMILES:C[CH](NC(=O)c1ccc(cn1)C#Cc2cccc(F)c2)C(C)(C)O
InChi:InChI=1S/C19H19FN2O2/c1-13(19(2,3)24)22-18(23)17-10-9-15(12-21-17)8-7-14-5-4-6-16(20)11-14/h4-6,9-13,24H,1-3H3,(H,22,23)/t13-/m1/s1
別名:5-[2-(3-fluorophenyl)ethynyl]-~{N}-[(2~{R})-3-methyl-3-oxidanyl-butan-2-yl]pyridine-2-carboxamide
定義日:2023-11-08
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:5-[2-(3-fluorophenyl)ethynyl]-~{N}-[(2~{R})-3-methyl-3-oxidanyl-butan-2-yl]pyridine-2-carboxamide
XQX
XQX
表記:cyclopropyl(4-{(8R)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone
組成式:C25 H30 N6 O
SMILES:O=C(C1CC1)N1CCN(CC1)c1ccnn2cc(cc12)c1ccc(cc1)N1CCNCC1
InChi:InChI=1S/C25H30N6O/c32-25(20-1-2-20)30-15-13-29(14-16-30)23-7-8-27-31-18-21(17-24(23)31)19-3-5-22(6-4-19)28-11-9-26-10-12-28/h3-8,17-18,20,26H,1-2,9-16H2
定義日:2023-11-08
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:cyclopropyl(4-{(8R)-6-[4-(piperazin-1-yl)phenyl]pyrrolo[1,2-b]pyridazin-4-yl}piperazin-1-yl)methanone
XRQ
XRQ
表記:VU29
組成式:C22 H16 N4 O3
SMILES:O=C(Nc1cc(nn1c2ccccc2)c3ccccc3)c4ccc(cc4)[N](=O)=O
InChi:InChI=1S/C22H16N4O3/c27-22(17-11-13-19(14-12-17)26(28)29)23-21-15-20(16-7-3-1-4-8-16)24-25(21)18-9-5-2-6-10-18/h1-15H,(H,23,27)
別名:N-(1,3-Diphenyl-1H-pyrazolo-5-yl)-4-nitrobenzamide
定義日:2023-11-09
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:~{N}-(2,5-diphenylpyrazol-3-yl)-4-nitro-benzamide
XE9
XE9
表記:[3-(3-chloranyl-2-piperazin-1-yl-quinolin-6-yl)phenyl]methanamine
組成式:C20 H21 Cl N4
SMILES:NCc1cccc(c1)c2ccc3nc(N4CCNCC4)c(Cl)cc3c2
InChi:InChI=1S/C20H21ClN4/c21-18-12-17-11-16(15-3-1-2-14(10-15)13-22)4-5-19(17)24-20(18)25-8-6-23-7-9-25/h1-5,10-12,23H,6-9,13,22H2
定義日:2023-10-31
最終更新日:2024-11-01
公開日:2024-11-06
識別子（ID）:[3-(3-chloranyl-2-piperazin-1-yl-quinolin-6-yl)phenyl]methanamine

243531

件を2025-10-22に公開中

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