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XQE
XQE
表記:7-[(1~{S})-1-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
組成式:C25 H27 F N6 O6 S
SMILES:C[CH](n1cc(CNC(=O)[CH](N)CO)nn1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(F)c4
InChi:InChI=1S/C25H27FN6O6S/c1-13(32-10-16(30-31-32)9-28-24(34)20(27)11-33)17-4-3-5-18-21(23(25(35)36)29-22(17)18)14-6-7-15(19(26)8-14)12-39(2,37)38/h3-8,10,13,20,29,33H,9,11-12,27H2,1-2H3,(H,28,34)(H,35,36)/t13-,20-/m0/s1
定義日:2023-06-08
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:7-[(1~{S})-1-[4-[[[(2~{S})-2-azanyl-3-oxidanyl-propanoyl]amino]methyl]-1,2,3-triazol-1-yl]ethyl]-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
XQL
XQL
表記:1-[3,5-bis(fluoranyl)-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
組成式:C23 H24 F2 N6 O3
SMILES:COCCNC(=O)Nc1cc(F)c(Oc2ccnc3[nH]cc(c4ccn(n4)C(C)C)c23)c(F)c1
InChi:InChI=1S/C23H24F2N6O3/c1-13(2)31-8-5-18(30-31)15-12-28-22-20(15)19(4-6-26-22)34-21-16(24)10-14(11-17(21)25)29-23(32)27-7-9-33-3/h4-6,8,10-13H,7,9H2,1-3H3,(H,26,28)(H2,27,29,32)
定義日:2023-06-08
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:1-[3,5-bis(fluoranyl)-4-[[3-(1-propan-2-ylpyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-4-yl]oxy]phenyl]-3-(2-methoxyethyl)urea
XAQ
XAQ
表記:3-[3-fluoranyl-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
組成式:C24 H28 F N3 O4 S
SMILES:CC(C)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(CN[S](=O)(=O)C4CCNCC4)c(F)c3
InChi:InChI=1S/C24H28FN3O4S/c1-14(2)18-4-3-5-19-21(23(24(29)30)28-22(18)19)15-6-7-16(20(25)12-15)13-27-33(31,32)17-8-10-26-11-9-17/h3-7,12,14,17,26-28H,8-11,13H2,1-2H3,(H,29,30)
定義日:2023-06-06
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:3-[3-fluoranyl-4-[(piperidin-4-ylsulfonylamino)methyl]phenyl]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
XB0
XB0
表記:3-[(1~{S})-1-phenylethoxy]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
組成式:C20 H21 N O3
SMILES:CC(C)c1cccc2c1[nH]c(C(O)=O)c2O[CH](C)c3ccccc3
InChi:InChI=1S/C20H21NO3/c1-12(2)15-10-7-11-16-17(15)21-18(20(22)23)19(16)24-13(3)14-8-5-4-6-9-14/h4-13,21H,1-3H3,(H,22,23)/t13-/m0/s1
定義日:2023-06-06
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:3-[(1~{S})-1-phenylethoxy]-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
XB4
XB4
表記:3-(2-ethoxy-5-fluoranyl-pyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
組成式:C19 H19 F N2 O3
SMILES:CCOc1ncc(F)cc1c2c([nH]c3c(cccc23)C(C)C)C(O)=O
InChi:InChI=1S/C19H19FN2O3/c1-4-25-18-14(8-11(20)9-21-18)15-13-7-5-6-12(10(2)3)16(13)22-17(15)19(23)24/h5-10,22H,4H2,1-3H3,(H,23,24)
定義日:2023-06-06
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:3-(2-ethoxy-5-fluoranyl-pyridin-3-yl)-7-propan-2-yl-1~{H}-indole-2-carboxylic acid
XBE
XBE
表記:naphthalene-1,3,7-trisulfonic acid
組成式:C10 H8 O9 S3
SMILES:O[S](=O)(=O)c1ccc2cc(cc(c2c1)[S](O)(=O)=O)[S](O)(=O)=O
InChi:InChI=1S/C10H8O9S3/c11-20(12,13)7-2-1-6-3-8(21(14,15)16)5-10(9(6)4-7)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)
定義日:2023-06-06
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:naphthalene-1,3,7-trisulfonic acid
WUU
WUU
表記:N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
組成式:C18 H14 Cl2 N2 O3
SMILES:Clc1ccc(CNC(=O)c2ccc(cc2)N2C(=O)CCC2=O)c(Cl)c1
InChi:InChI=1S/C18H14Cl2N2O3/c19-13-4-1-12(15(20)9-13)10-21-18(25)11-2-5-14(6-3-11)22-16(23)7-8-17(22)24/h1-6,9H,7-8,10H2,(H,21,25)
定義日:2023-10-13
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:N-[(2,4-dichlorophenyl)methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
WUZ
WUZ
表記:N-[(2,4-dichlorophenyl)methyl]-4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide
組成式:C19 H16 Cl2 N2 O3
SMILES:Clc1ccc(CNC(=O)c2ccc(cc2)N2C(=O)CC(C)C2=O)c(Cl)c1
InChi:InChI=1S/C19H16Cl2N2O3/c1-11-8-17(24)23(19(11)26)15-6-3-12(4-7-15)18(25)22-10-13-2-5-14(20)9-16(13)21/h2-7,9,11H,8,10H2,1H3,(H,22,25)/t11-/m1/s1
定義日:2023-10-13
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:N-[(2,4-dichlorophenyl)methyl]-4-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzamide
XC6
XC6
表記:7-[(1~{S})-1-acetyloxyethyl]-3-[3-fluoranyl-4-(sulfamoylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
組成式:C20 H19 F N2 O6 S
SMILES:C[CH](OC(C)=O)c1cccc2c1[nH]c(C(O)=O)c2c3ccc(C[S](N)(=O)=O)c(F)c3
InChi:InChI=1S/C20H19FN2O6S/c1-10(29-11(2)24)14-4-3-5-15-17(19(20(25)26)23-18(14)15)12-6-7-13(16(21)8-12)9-30(22,27)28/h3-8,10,23H,9H2,1-2H3,(H,25,26)(H2,22,27,28)/t10-/m0/s1
定義日:2023-06-06
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:7-[(1~{S})-1-acetyloxyethyl]-3-[3-fluoranyl-4-(sulfamoylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
XCB
XCB
表記:7-[(1~{S})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
組成式:C27 H25 Cl N2 O6 S
SMILES:C[CH](OC(=O)c1ccc(CN)cc1)c2cccc3c2[nH]c(C(O)=O)c3c4ccc(C[S](C)(=O)=O)c(Cl)c4
InChi:InChI=1S/C27H25ClN2O6S/c1-15(36-27(33)17-8-6-16(13-29)7-9-17)20-4-3-5-21-23(25(26(31)32)30-24(20)21)18-10-11-19(22(28)12-18)14-37(2,34)35/h3-12,15,30H,13-14,29H2,1-2H3,(H,31,32)/t15-/m0/s1
定義日:2023-06-06
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:7-[(1~{S})-1-[4-(aminomethyl)phenyl]carbonyloxyethyl]-3-[3-chloranyl-4-(methylsulfonylmethyl)phenyl]-1~{H}-indole-2-carboxylic acid
WFQ
WFQ
表記:(4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide
組成式:C23 H25 N7 O3
SMILES:Cc1cn2ncc(NC(=O)c3cn4cc(nc4nc3OC(C)C)C34CC(C)(C3)OC4)c2nc1
InChi:InChI=1S/C23H25N7O3/c1-13(2)33-20-15(19(31)26-16-6-25-30-7-14(3)5-24-18(16)30)8-29-9-17(27-21(29)28-20)23-10-22(4,11-23)32-12-23/h5-9,13H,10-12H2,1-4H3,(H,26,31)/t22-,23-
定義日:2023-10-02
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:(4S)-2-[(1R,4s)-1-methyl-2-oxabicyclo[2.1.1]hexan-4-yl]-N-[(8S)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]-7-[(propan-2-yl)oxy]imidazo[1,2-a]pyrimidine-6-carboxamide
SIY
SIY
表記:(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
組成式:C32 H52 O9
SMILES:COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)C(C)C
InChi:InChI=1S/C32H52O9/c1-9-31(5,6)39-15-22-26(35)27(36)28(37)30(40-22)41-29-24-20(16(2)3)12-23(33)32(24,7)13-21-18(14-38-8)10-11-19(21)17(4)25(29)34/h9,13,16-19,22-23,25-30,33-37H,1,10-12,14-15H2,2-8H3/b21-13-/t17-,18-,19+,22-,23+,25-,26-,27+,28-,29-,30-,32+/m1/s1
定義日:2022-12-15
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,9-bis(oxidanyl)-6-propan-2-yl-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
SJC
SJC
表記:Fusicoccin 31
組成式:C37 H61 N O9
SMILES:COC[CH]1CC[C]2(C)C[CH](O)[CH](O[CH]3O[CH](COC(C)(C)C=C)[CH](O)[CH](O)[CH]3O)C4=C(C[CH](O)[C]4(C)C=C12)[CH](C)CN5CCCCC5
InChi:InChI=1S/C37H61NO9/c1-8-35(3,4)45-21-27-30(41)31(42)32(43)34(46-27)47-33-26(39)18-36(5)13-12-23(20-44-7)25(36)17-37(6)28(40)16-24(29(33)37)22(2)19-38-14-10-9-11-15-38/h8,17,22-23,26-28,30-34,39-43H,1,9-16,18-21H2,2-7H3/b25-17-/t22-,23-,26-,27-,28+,30-,31+,32-,33+,34-,36+,37+/m1/s1
別名:(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{Z},3~{R},4~{S},8~{R},9~{R},11~{S},14~{S})-14-(methoxymethyl)-3,11-dimethyl-4,9-bis(oxidanyl)-6-[(2~{S})-1-piperidin-1-ylpropan-2-yl]-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
定義日:2022-12-15
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:(2~{S},3~{R},4~{S},5~{S},6~{R})-2-[[(1~{Z},3~{R},4~{S},8~{R},9~{R},11~{S},14~{S})-14-(methoxymethyl)-3,11-dimethyl-4,9-bis(oxidanyl)-6-[(2~{S})-1-piperidin-1-ylpropan-2-yl]-8-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]oxy]-6-(2-methylbut-3-en-2-yloxymethyl)oxane-3,4,5-triol
SKR
SKR
表記:~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,8,9-tris(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide
組成式:C23 H37 N O5
SMILES:COC[CH]1CC[CH]2[CH](C)[CH](O)[CH](O)C3=C(C[CH](O)[C]3(C)C=C12)[CH](C)CNC(C)=O
InChi:InChI=1S/C23H37NO5/c1-12(10-24-14(3)25)17-8-19(26)23(4)9-18-15(11-29-5)6-7-16(18)13(2)21(27)22(28)20(17)23/h9,12-13,15-16,19,21-22,26-28H,6-8,10-11H2,1-5H3,(H,24,25)/b18-9-/t12-,13-,15-,16+,19+,21-,22-,23+/m1/s1
定義日:2022-12-15
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:~{N}-[(2~{S})-2-[(1~{E},3~{R},4~{S},8~{R},9~{R},10~{R},11~{S},14~{S})-14-(methoxymethyl)-3,10-dimethyl-4,8,9-tris(oxidanyl)-6-tricyclo[9.3.0.0^{3,7}]tetradeca-1,6-dienyl]propyl]ethanamide
A1ACY
A1ACY
表記:4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-amino-2-deoxy-beta-D-glucopyranoside
組成式:C16 H19 N O7
SMILES:CC1=CC(=O)Oc2cc(OC3OC(CO)C(O)C(O)C3N)ccc12
InChi:InChI=1S/C16H19NO7/c1-7-4-12(19)23-10-5-8(2-3-9(7)10)22-16-13(17)15(21)14(20)11(6-18)24-16/h2-5,11,13-16,18,20-21H,6,17H2,1H3/t11-,13-,14-,15-,16-/m1/s1
定義日:2024-01-17
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:4-methyl-2-oxo-2H-1-benzopyran-7-yl 2-amino-2-deoxy-beta-D-glucopyranoside
A1ATQ
A1ATQ
表記:~{N}-[4-oxidanylidene-5-[(2-phenoxyphenyl)methylidene]-1,3-thiazol-2-yl]naphthalene-1-sulfonamide
組成式:C26 H18 N2 O4 S2
SMILES:O=C1N=C(NS(=O)(=O)c2cccc3ccccc32)SC1=C/c1ccccc1Oc1ccccc1
InChi:InChI=1S/C26H18N2O4S2/c29-25-23(17-19-10-5-7-15-22(19)32-20-12-2-1-3-13-20)33-26(27-25)28-34(30,31)24-16-8-11-18-9-4-6-14-21(18)24/h1-17H,(H,27,28,29)/b23-17-
定義日:2024-05-30
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:N-{(5Z)-4-oxo-5-[(2-phenoxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-2-yl}naphthalene-1-sulfonamide
A1ATR
A1ATR
表記:N-{(5Z)-4-oxo-5-[(2-phenoxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-2-yl}naphthalene-2-sulfonamide
組成式:C26 H18 N2 O4 S2
SMILES:O=C1N=C(NS(=O)(=O)c2cc3ccccc3cc2)SC1=C/c1ccccc1Oc1ccccc1
InChi:InChI=1S/C26H18N2O4S2/c29-25-24(17-20-10-6-7-13-23(20)32-21-11-2-1-3-12-21)33-26(27-25)28-34(30,31)22-15-14-18-8-4-5-9-19(18)16-22/h1-17H,(H,27,28,29)/b24-17-
定義日:2024-05-30
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:N-{(5Z)-4-oxo-5-[(2-phenoxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-2-yl}naphthalene-2-sulfonamide
A1D8I
A1D8I
表記:~{N},2-dimethyl-~{N}-(1-methylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine
組成式:C17 H16 N4 S
SMILES:Cn1ccc2cc(ccc12)N(C)c3nc(C)nc4ccsc34
InChi:InChI=1S/C17H16N4S/c1-11-18-14-7-9-22-16(14)17(19-11)21(3)13-4-5-15-12(10-13)6-8-20(15)2/h4-10H,1-3H3
定義日:2024-05-27
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:~{N},2-dimethyl-~{N}-(1-methylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine
A1IBV
A1IBV
表記:5-(1-benzyl-4-chloro-1H-imidazol-2-yl)-1,3-dimethylpyridin-2(1H)-one
組成式:C17 H16 Cl N3 O
SMILES:CN1C=C(C=C(C)C1=O)c2nc(Cl)cn2Cc3ccccc3
InChi:InChI=1S/C17H16ClN3O/c1-12-8-14(10-20(2)17(12)22)16-19-15(18)11-21(16)9-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3
定義日:2024-05-15
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:5-[4-chloranyl-1-(phenylmethyl)imidazol-2-yl]-1,3-dimethyl-pyridin-2-one
A1ICR
A1ICR
表記:Polyoxidovanadate complex
組成式:O51 V20
SMILES:[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O-].[O--].[O--].[O--].[O--].[V+4][O--][V+4]1[O--][V+4][O--][V+4]2[O--][V+4]3[O--][V+4][O--][V+4]4([O--][V+4]([O--][V+4])[O--][V+4](=[O--])=[O--])[O--][V+4]5[O--][V+4][O--][V+4][O--][V+4]([O--]3)[O--][V+4]([O--][V+4])([O--]1)[O--][V+4]6[O--][V+4]([O--]5)[O--][V+4]([O--]2)([O--][V+4](=[O--])[O--]6)[O--]4
InChi:InChI=1S/51O.20V/q32*-2
別名:VUF-6884
定義日:2024-06-03
最終更新日:2024-06-21
公開日:2024-06-26
A1LW9
A1LW9
表記:~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide
組成式:C25 H24 N6 O2 S
SMILES:CCC(=O)Nc1ccc(Cn2nc(c3sc4c(OC)cc(C)cc4c3)c5c(N)ncnc25)cc1
InChi:InChI=1S/C25H24N6O2S/c1-4-20(32)29-17-7-5-15(6-8-17)12-31-25-21(24(26)27-13-28-25)22(30-31)19-11-16-9-14(2)10-18(33-3)23(16)34-19/h5-11,13H,4,12H2,1-3H3,(H,29,32)(H2,26,27,28)
定義日:2024-01-26
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:~{N}-[4-[[4-azanyl-3-(7-methoxy-5-methyl-1-benzothiophen-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]propanamide
A1LWW
A1LWW
表記:5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide
組成式:C24 H19 F2 N7 O2
SMILES:Cc1[nH]c2c(F)c(C#Cc3nn(Cc4cccc(NC(=O)C=C)c4)c(N)c3C(N)=O)c(F)cc2n1
InChi:InChI=1S/C24H19F2N7O2/c1-3-19(34)31-14-6-4-5-13(9-14)11-33-23(27)20(24(28)35)17(32-33)8-7-15-16(25)10-18-22(21(15)26)30-12(2)29-18/h3-6,9-10H,1,11,27H2,2H3,(H2,28,35)(H,29,30)(H,31,34)
定義日:2024-01-22
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:5-azanyl-3-[2-[4,6-bis(fluoranyl)-2-methyl-3~{H}-benzimidazol-5-yl]ethynyl]-1-[[3-(prop-2-enoylamino)phenyl]methyl]pyrazole-4-carboxamide
FO6
FO6
表記:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
組成式:C27 H36 O3
SMILES:CC(C)(O)C#CC#C[C]1(C)CC[CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3=C
InChi:InChI=1S/C27H36O3/c1-19-21(17-22(28)18-24(19)29)11-10-20-9-8-15-27(5)23(20)12-16-26(27,4)14-7-6-13-25(2,3)30/h10-11,22-24,28-30H,1,8-9,12,15-18H2,2-5H3/b20-10+,21-11-/t22-,23+,24+,26+,27+/m1/s1
定義日:2023-07-20
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:(1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(1~{S},3~{a}~{S},7~{a}~{S})-1,7~{a}-dimethyl-1-(5-methyl-5-oxidanyl-hexa-1,3-diynyl)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
JRU
JRU
表記:methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate
組成式:C21 H23 N5 O5 S
SMILES:COC(=O)c1ccc(OC)c(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c1
InChi:InChI=1S/C21H23N5O5S/c1-13(2)32(28,29)18-8-6-5-7-15(18)24-20-22-12-23-21(26-20)25-16-11-14(19(27)31-4)9-10-17(16)30-3/h5-13H,1-4H3,(H2,22,23,24,25,26)
別名:ortho-cresol,2-methylphenol
定義日:2023-08-09
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:methyl 4-methoxy-3-[[4-[(2-propan-2-ylsulfonylphenyl)amino]-1,3,5-triazin-2-yl]amino]benzoate
JSL
JSL
表記:~{N}4-(2,4-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
組成式:C20 H23 N5 O4 S
SMILES:COc1ccc(Nc2ncnc(Nc3ccccc3[S](=O)(=O)C(C)C)n2)c(OC)c1
InChi:InChI=1S/C20H23N5O4S/c1-13(2)30(26,27)18-8-6-5-7-16(18)24-20-22-12-21-19(25-20)23-15-10-9-14(28-3)11-17(15)29-4/h5-13H,1-4H3,(H2,21,22,23,24,25)
定義日:2023-08-09
最終更新日:2024-06-21
公開日:2024-06-26
識別子（ID）:~{N}4-(2,4-dimethoxyphenyl)-~{N}2-(2-propan-2-ylsulfonylphenyl)-1,3,5-triazine-2,4-diamine

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件を2024-08-07に公開中

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