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IU7
IU7
表記:3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid
組成式:C18 H16 N4 O5
SMILES:NCCOc1ccc(cc1)c2cn(nn2)c3cccc(C(O)=O)c3C(O)=O
InChi:InChI=1S/C18H16N4O5/c19-8-9-27-12-6-4-11(5-7-12)14-10-22(21-20-14)15-3-1-2-13(17(23)24)16(15)18(25)26/h1-7,10H,8-9,19H2,(H,23,24)(H,25,26)
定義日:2022-07-14
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:3-[4-[4-(2-azanylethoxy)phenyl]-1,2,3-triazol-1-yl]phthalic acid
J29
J29
表記:2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
組成式:C27 H33 N9 O2 S2
SMILES:CCCN(c1scc(n1)c2nc(N)cc(N)n2)c3cc(ccc3C)c4ccc(nc4)[S](=O)(=O)N5CCN(C)CC5
InChi:InChI=1S/C27H33N9O2S2/c1-4-9-36(27-31-21(17-39-27)26-32-23(28)15-24(29)33-26)22-14-19(6-5-18(22)2)20-7-8-25(30-16-20)40(37,38)35-12-10-34(3)11-13-35/h5-8,14-17H,4,9-13H2,1-3H3,(H4,28,29,32,33)
定義日:2022-04-25
最終更新日:2023-06-02
公開日:2023-06-07
識別子（ID）:2-[2-[[2-methyl-5-[6-(4-methylpiperazin-1-yl)sulfonylpyridin-3-yl]phenyl]-propyl-amino]-1,3-thiazol-4-yl]pyrimidine-4,6-diamine
0IF
0IF
表記:2-amino-6-fluorobenzonitrile
組成式:C7 H5 F N2
SMILES:N#Cc1c(F)cccc1N
InChi:InChI=1S/C7H5FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
定義日:2021-06-09
最終更新日:2023-05-31
公開日:2023-05-31
識別子（ID）:2-amino-6-fluorobenzonitrile
WRF
WRF
表記:1-methyl-4-phenylpyridin-1-ium
組成式:C12 H12 N
SMILES:C[n+]1ccc(cc1)c1ccccc1
InChi:InChI=1S/C12H12N/c1-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-10H,1H3/q+1
定義日:2022-10-17
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:1-methyl-4-phenylpyridin-1-ium
XOF
XOF
表記:2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
組成式:C25 H24 Cl N3 O4 S
SMILES:CCN(c1ccccc1)S(=O)(=O)c1cc(c(Cl)cc1)C(=O)Nc1ccccc1N1CCCC1=O
InChi:InChI=1S/C25H24ClN3O4S/c1-2-29(18-9-4-3-5-10-18)34(32,33)19-14-15-21(26)20(17-19)25(31)27-22-11-6-7-12-23(22)28-16-8-13-24(28)30/h3-7,9-12,14-15,17H,2,8,13,16H2,1H3,(H,27,31)
定義日:2022-12-02
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:2-chloro-5-[ethyl(phenyl)sulfamoyl]-N-[2-(2-oxopyrrolidin-1-yl)phenyl]benzamide
XOL
XOL
表記:(2M)-2-[2-(piperazin-1-yl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
組成式:C21 H20 N6 O S
SMILES:O=C(Nc1nccs1)c1cccc2[NH]c(nc12)c1ccccc1N1CCNCC1
InChi:InChI=1S/C21H20N6OS/c28-20(26-21-23-10-13-29-21)15-5-3-6-16-18(15)25-19(24-16)14-4-1-2-7-17(14)27-11-8-22-9-12-27/h1-7,10,13,22H,8-9,11-12H2,(H,24,25)(H,23,26,28)
定義日:2022-12-03
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:(2M)-2-[2-(piperazin-1-yl)phenyl]-N-(1,3-thiazol-2-yl)-1H-benzimidazole-4-carboxamide
WBN
WBN
表記:(3~{R},5~{R})-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-oxidanyl-2-oxidanylidene-1-pyridin-2-yl-piperidine-3-carboxamide
組成式:C22 H22 N4 O3 S
SMILES:Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN(C3=O)c4ccccn4)cc2
InChi:InChI=1S/C22H22N4O3S/c1-14-20(30-13-25-14)16-7-5-15(6-8-16)11-24-21(28)18-10-17(27)12-26(22(18)29)19-4-2-3-9-23-19/h2-9,13,17-18,27H,10-12H2,1H3,(H,24,28)/t17-,18-/m1/s1
定義日:2023-05-10
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:(3~{R},5~{R})-~{N}-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-5-oxidanyl-2-oxidanylidene-1-pyridin-2-yl-piperidine-3-carboxamide
V06
V06
表記:3-bromopyridin-4-amine
組成式:C5 H5 Br N2
SMILES:Nc1ccncc1Br
InChi:InChI=1S/C5H5BrN2/c6-4-3-8-2-1-5(4)7/h1-3H,(H2,7,8)
定義日:2022-08-03
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:3-bromopyridin-4-amine
WZW
WZW
表記:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-azanyl-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-yl]phosphinic acid
組成式:C23 H30 N13 O13 P2
SMILES:NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO[P](O)(=O)n4cc[n](c4N)[P](O)(=O)OC[CH]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)[CH](O)[CH]3O
InChi:InChI=1S/C23H30N13O13P2/c24-16-10-17(28-5-27-16)33(6-29-10)20-14(39)12(37)8(48-20)3-46-50(42,43)35-1-2-36(23(35)26)51(44,45)47-4-9-13(38)15(40)21(49-9)34-7-30-11-18(34)31-22(25)32-19(11)41/h1-2,5-9,12-15,20-21,37-40H,3-4,26H2,(H,42,43)(H,44,45)(H2,24,27,28)(H3,25,31,32,41)/t8-,9-,12-,13-,14-,15-,20-,21-/m1/s1
定義日:2023-05-25
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-azanyl-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-yl]phosphinic acid
W15
W15
表記:2-(2-chloro-6-fluorophenyl)ethan-1-amine
組成式:C8 H9 Cl F N
SMILES:Clc1cccc(F)c1CCN
InChi:InChI=1S/C8H9ClFN/c9-7-2-1-3-8(10)6(7)4-5-11/h1-3H,4-5,11H2
定義日:2022-08-03
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:2-(2-chloro-6-fluorophenyl)ethan-1-amine
JG0
JG0
表記:1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
組成式:C29 H48 N12 O5
SMILES:NCCCC[CH]1NC(=O)[CH](CCNC(N)=N)NC(=O)Cc2cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)=N)c2
InChi:InChI=1S/C29H48N12O5/c30-11-3-1-8-20-25(44)35-12-4-2-9-21(41-29(33)34)26(45)38-17-24(43)37-16-19-7-5-6-18(14-19)15-23(42)39-22(27(46)40-20)10-13-36-28(31)32/h5-7,14,20-22H,1-4,8-13,15-17,30H2,(H,35,44)(H,37,43)(H,38,45)(H,39,42)(H,40,46)(H4,31,32,36)(H4,33,34,41)/t20-,21+,22-/m0/s1
定義日:2022-04-27
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:1-[(8~{R},15~{S},18~{S})-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
XKN
XKN
表記:3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride
組成式:C30 H29 F N4 O4 S
SMILES:COc1ccccc1Cn1cnc2cc(ccc12)C(=O)N1CCN(Cc2cc(cc(C#C)c2)S(F)(=O)=O)CC1C
InChi:InChI=1S/C30H29FN4O4S/c1-4-22-13-23(15-26(14-22)40(31,37)38)18-33-11-12-35(21(2)17-33)30(36)24-9-10-28-27(16-24)32-20-34(28)19-25-7-5-6-8-29(25)39-3/h1,5-10,13-16,20-21H,11-12,17-19H2,2-3H3/t21-/m1/s1
定義日:2022-11-23
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:3-ethynyl-5-{[(3R)-4-{1-[(2-methoxyphenyl)methyl]-1H-benzimidazole-5-carbonyl}-3-methylpiperazin-1-yl]methyl}benzene-1-sulfonyl fluoride
KQC
KQC
表記:(2R,3R,4R,5S,6R)-5-fluoranyl-6-(hydroxymethyl)oxane-2,3,4-triol
組成式:C6 H11 F O5
SMILES:OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1F
InChi:InChI=1S/C6H11FO5/c7-3-2(1-8)12-6(11)5(10)4(3)9/h2-6,8-11H,1H2/t2-,3-,4+,5-,6-/m1/s1
定義日:2022-10-06
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:(2~{R},3~{R},4~{R},5~{S},6~{R})-5-fluoranyl-6-(hydroxymethyl)oxane-2,3,4-triol
U30
U30
表記:3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
組成式:C23 H22 N8 O
SMILES:Cc1c(cccc1c2cc(nc(N)n2)c3cn(Cc4cccc(n4)C(C)(C)O)nn3)C#N
InChi:InChI=1S/C23H22N8O/c1-14-15(11-24)6-4-8-17(14)18-10-19(28-22(25)27-18)20-13-31(30-29-20)12-16-7-5-9-21(26-16)23(2,3)32/h4-10,13,32H,12H2,1-3H3,(H2,25,27,28)
定義日:2023-01-23
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile
U43
U43
表記:N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine
組成式:C8 H9 F3 N2
SMILES:Nc1cc(ccc1NC)C(F)(F)F
InChi:InChI=1S/C8H9F3N2/c1-13-7-3-2-5(4-6(7)12)8(9,10)11/h2-4,13H,12H2,1H3
定義日:2022-08-03
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:N~1~-methyl-4-(trifluoromethyl)benzene-1,2-diamine
U4D
U4D
表記:5-(trifluoromethyl)pyridin-2-one
組成式:C6 H4 F3 N O
SMILES:FC(F)(F)c1cnc(O)cc1
InChi:InChI=1S/C6H4F3NO/c7-6(8,9)4-1-2-5(11)10-3-4/h1-3H,(H,10,11)
定義日:2022-08-03
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:5-(trifluoromethyl)pyridin-2-ol
L7X
L7X
表記:[(2Z)-3-bromanyl-7-methyl-octa-2,6-dienyl] phosphono hydrogen phosphate
組成式:C9 H17 Br O7 P2
SMILES:CC(C)=CCCC(Br)=CCO[P](O)(=O)O[P](O)(O)=O
InChi:InChI=1S/C9H17BrO7P2/c1-8(2)4-3-5-9(10)6-7-16-19(14,15)17-18(11,12)13/h4,6H,3,5,7H2,1-2H3,(H,14,15)(H2,11,12,13)/b9-6-
定義日:2022-06-20
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:[(2~{Z})-3-bromanyl-7-methyl-octa-2,6-dienyl] phosphono hydrogen phosphate
K7P
K7P
表記:4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide
組成式:C12 H17 N O7 S2
SMILES:N[S](=O)(=O)c1ccc(S[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O)cc1
InChi:InChI=1S/C12H17NO7S2/c13-22(18,19)7-3-1-6(2-4-7)21-12-11(17)10(16)9(15)8(5-14)20-12/h1-4,8-12,14-17H,5H2,(H2,13,18,19)/t8-,9-,10+,11-,12+/m1/s1
別名:4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide
定義日:2022-05-19
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide
LMI
LMI
表記:tert-butyl N-[3-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-3-oxidanylidene-propyl]carbamate
組成式:C16 H23 N3 O5
SMILES:CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(cc1)C(=O)NO
InChi:InChI=1S/C16H23N3O5/c1-16(2,3)24-15(22)17-9-8-13(20)18-10-11-4-6-12(7-5-11)14(21)19-23/h4-7,23H,8-10H2,1-3H3,(H,17,22)(H,18,20)(H,19,21)
定義日:2022-11-25
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:~{tert}-butyl ~{N}-[3-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-3-oxidanylidene-propyl]carbamate
P7W
P7W
表記:pentane-1,3,5-tricarboxylic acid
組成式:C8 H12 O6
SMILES:OC(=O)CCC(CCC(O)=O)C(O)=O
InChi:InChI=1S/C8H12O6/c9-6(10)3-1-5(8(13)14)2-4-7(11)12/h5H,1-4H2,(H,9,10)(H,11,12)(H,13,14)
定義日:2022-10-03
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:pentane-1,3,5-tricarboxylic acid
QT9
QT9
表記:2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one
組成式:C31 H34 N8 O3
SMILES:COc1ccccc1N2N(c3cccc(n3)C(C)(C)O)c4nc(Nc5ccc(cc5)N6CCN(C)CC6)ncc4C2=O
InChi:InChI=1S/C31H34N8O3/c1-31(2,41)26-10-7-11-27(34-26)39-28-23(29(40)38(39)24-8-5-6-9-25(24)42-4)20-32-30(35-28)33-21-12-14-22(15-13-21)37-18-16-36(3)17-19-37/h5-15,20,41H,16-19H2,1-4H3,(H,32,33,35)
定義日:2022-11-14
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:2-(2-methoxyphenyl)-6-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1-[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]pyrazolo[3,4-d]pyrimidin-3-one
QXZ
QXZ
表記:7-(1~{H}-indol-2-yl)-5-methyl-~{N}-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
組成式:C23 H22 N6 O3
SMILES:COc1cc(Nc2ncc3n(n2)c(nc3C)c4[nH]c5ccccc5c4)cc(OC)c1OC
InChi:InChI=1S/C23H22N6O3/c1-13-18-12-24-23(26-15-10-19(30-2)21(32-4)20(11-15)31-3)28-29(18)22(25-13)17-9-14-7-5-6-8-16(14)27-17/h5-12,27H,1-4H3,(H,26,28)
定義日:2020-08-20
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:7-(1~{H}-indol-2-yl)-5-methyl-~{N}-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
R7W
R7W
表記:(5~{Z})-5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
組成式:C13 H8 N2 O2 S
SMILES:O=C1NC(=O)C(S1)=Cc2ccc3ncccc3c2
InChi:InChI=1S/C13H8N2O2S/c16-12-11(18-13(17)15-12)7-8-3-4-10-9(6-8)2-1-5-14-10/h1-7H,(H,15,16,17)/b11-7-
定義日:2020-09-17
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:(5~{Z})-5-(quinolin-6-ylmethylidene)-1,3-thiazolidine-2,4-dione
T7R
T7R
表記:tungsten cofactor
組成式:C20 H24 N10 O14 P2 S4 W
SMILES:NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[W]5(=O)(=O)(S4)SC6=C(S5)[CH]7NC8=C(N[CH]7O[CH]6CO[P](O)(O)=O)N=C(N)NC8=O)C(=O)N1
InChi:InChI=1S/2C10H14N5O6PS2.2O.W/c2*11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19
別名:[(5~{a}~{R},8~{R},9~{a}~{R})-2-azanyl-4-oxidanylidene-8-(phosphonooxymethyl)-6-sulfanyl-3,4~{a},5,5~{a},8,9~{a}-hexahydropyrano[3,2-g]pteridin-7-yl]sulfanyl-[[(5~{a}~{R},8~{R},9~{a}~{R})-2-azanyl-4-oxidanylidene-8-(phosphonooxymethyl)-7-sulfanyl-3,5,5~{a},6,7,8,9~{a},10-octahydropyrano[3,2-g]pteridin-6-yl]sulfanyl]-bis($l^{1}-oxidanyl)tungsten
定義日:2022-12-22
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:[(1~{R},1'~{R},10~{R},10'~{R},16~{R},16'~{R})-5,5'-bis(azanyl)-7,7',13,13-tetrakis(oxidanylidene)-16'-(phosphonooxymethyl)-13,13'-spirobi[17-oxa-12,14-dithia-2,4,6,9-tetraza-13$l^{8}-tungstatetracyclo[8.7.0.0^{3,8}.0^{11,15}]heptadeca-3(8),4,11(15)-triene]-16-yl]methyl dihydrogen phosphate
89B
89B
表記:N-[(2S)-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2R,3S)-3-oxidanyl-4-oxidanylidene-1-[(3S)-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide
組成式:C34 H35 F N4 O6
SMILES:O[CH]([CH](C[CH]1CCCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)c3oc4ccccc4c3)C(=O)NCc5ccccc5
InChi:InChI=1S/C34H35FN4O6/c35-25-14-12-21(13-15-25)17-27(39-33(43)29-19-23-9-4-5-11-28(23)45-29)32(42)38-26(18-24-10-6-16-36-31(24)41)30(40)34(44)37-20-22-7-2-1-3-8-22/h1-5,7-9,11-15,19,24,26-27,30,40H,6,10,16-18,20H2,(H,36,41)(H,37,44)(H,38,42)(H,39,43)/t24-,26+,27-,30-/m0/s1
定義日:2021-11-30
最終更新日:2023-05-26
公開日:2023-05-31
識別子（ID）:~{N}-[(2~{S})-3-(4-fluorophenyl)-1-oxidanylidene-1-[[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepiperidin-3-yl]-4-[(phenylmethyl)amino]butan-2-yl]amino]propan-2-yl]-1-benzofuran-2-carboxamide

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件を2024-09-11に公開中

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