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H0O
H0O
表記:~{N}-[4-[3,5-dimethyl-4-(5-methyl-2~{H}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide
組成式:C22 H23 N5 O
SMILES:CCC(=O)Nc1ccc(cc1)n2nc(C)c(c2C)c3c(C)ccc4n[nH]cc34
InChi:InChI=1S/C22H23N5O/c1-5-20(28)24-16-7-9-17(10-8-16)27-15(4)22(14(3)26-27)21-13(2)6-11-19-18(21)12-23-25-19/h6-12H,5H2,1-4H3,(H,23,25)(H,24,28)
定義日:2022-02-07
最終更新日:2022-08-22
公開日:2022-04-27
識別子(ID):~{N}-[4-[3,5-dimethyl-4-(5-methyl-2~{H}-indazol-4-yl)pyrazol-1-yl]phenyl]propanamide
H2T
H2T
表記:1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
組成式:C29 H30 Cl N7 O
SMILES:CCC(=O)N1CC2(CC(C2)n3nc(c4ccc5n(C)ncc5c4)c(c3C)c6c(Cl)c(C)cc7[nH]ncc67)C1
InChi:InChI=1S/C29H30ClN7O/c1-5-24(38)36-14-29(15-36)10-20(11-29)37-17(3)25(26-21-13-31-33-22(21)8-16(2)27(26)30)28(34-37)18-6-7-23-19(9-18)12-32-35(23)4/h6-9,12-13,20H,5,10-11,14-15H2,1-4H3,(H,31,33)
定義日:2022-02-07
最終更新日:2022-08-22
公開日:2022-04-27
識別子(ID):1-[6-[4-(5-chloranyl-6-methyl-1~{H}-indazol-4-yl)-5-methyl-3-(1-methylindazol-5-yl)pyrazol-1-yl]-2-azaspiro[3.3]heptan-2-yl]propan-1-one
H5I
H5I
表記:(4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
組成式:C17 H18 F3 N7 O3
SMILES:C[CH]1COC(=O)N1c2cc(nc(n2)N3CCOCC3)c4cnc(N)nc4C(F)(F)F
InChi:InChI=1S/C17H18F3N7O3/c1-9-8-30-16(28)27(9)12-6-11(23-15(24-12)26-2-4-29-5-3-26)10-7-22-14(21)25-13(10)17(18,19)20/h6-7,9H,2-5,8H2,1H3,(H2,21,22,25)/t9-/m0/s1
定義日:2022-02-07
最終更新日:2022-08-22
公開日:2022-05-18
識別子(ID):(4~{S})-3-[6-[2-azanyl-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-yl-pyrimidin-4-yl]-4-methyl-1,3-oxazolidin-2-one
I0F
I0F
表記:2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]propanamide
組成式:C18 H23 N3 O6
SMILES:CN(C)c1ccc(cc1)C=C(C#N)C(=O)N[CH]2O[CH](CO)[CH](O)[CH](O)[CH]2O
InChi:InChI=1S/C18H23N3O6/c1-21(2)12-5-3-10(4-6-12)7-11(8-19)17(26)20-18-16(25)15(24)14(23)13(9-22)27-18/h3-7,13-16,18,22-25H,9H2,1-2H3,(H,20,26)/b11-7+/t13-,14-,15+,16-,18-/m1/s1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-03-02
識別子(ID):(~{E})-2-cyano-3-[4-(dimethylamino)phenyl]-~{N}-[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]prop-2-enamide
I0J
I0J
表記:2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one
組成式:C24 H29 N3 O2
SMILES:NC1=Nc2cc(CCCCCc3ccccc3)ccc2C(=O)N1C[CH]4CCCO4
InChi:InChI=1S/C24H29N3O2/c25-24-26-22-16-19(11-6-2-5-10-18-8-3-1-4-9-18)13-14-21(22)23(28)27(24)17-20-12-7-15-29-20/h1,3-4,8-9,13-14,16,20H,2,5-7,10-12,15,17H2,(H2,25,26)/t20-/m1/s1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-06-29
識別子(ID):2-azanyl-3-[[(2~{R})-oxolan-2-yl]methyl]-7-(5-phenylpentyl)quinazolin-4-one
I0M
I0M
表記:2-[(3S)-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid
組成式:C27 H32 Cl2 N6 O4
SMILES:C[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CC[CH](C4)OCC(O)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
InChi:InChI=1S/C27H30Cl2N6O4/c1-33-4-6-35(7-5-33)27-30-13-23(14-31-27)39-25-9-18(15-34-3-2-22(16-34)38-17-26(36)37)8-24(32-25)19-10-20(28)12-21(29)11-19/h8-14,22H,2-7,15-17H2,1H3,(H,36,37)/p+2/t22-/m0/s1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-13
識別子(ID):2-[(3~{S})-1-[[2-[3,5-bis(chloranyl)phenyl]-6-[2-(4-methylpiperazin-4-ium-1-yl)pyrimidin-5-yl]oxy-pyridin-4-yl]methyl]pyrrolidin-1-ium-3-yl]oxyethanoic acid
I0Q
I0Q
表記:(2R)-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate
組成式:C33 H42 Cl2 N7 O4
SMILES:C[CH](CC[NH+]1CCN(CC1)c2ncc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2)C([O-])=O
InChi:InChI=1S/C33H41Cl2N7O4/c1-22(32(44)45)3-6-40-9-11-42(12-10-40)33-37-19-29(20-38-33)46-31-14-25(13-30(39-31)26-15-27(34)17-28(35)16-26)21-41-7-4-24(5-8-41)18-36-23(2)43/h13-17,19-20,22,24H,3-12,18,21H2,1-2H3,(H,36,43)(H,44,45)/p+1/t22-/m1/s1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-20
識別子(ID):(2~{R})-4-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]-2-methyl-butanoate
I0T
I0T
表記:N-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide
組成式:C32 H42 Cl2 N6 O3
SMILES:COCC[NH+]1CCN(CC1)c2ccc(Oc3cc(C[NH+]4CCC(CC4)CNC(C)=O)cc(n3)c5cc(Cl)cc(Cl)c5)cn2
InChi:InChI=1S/C32H40Cl2N6O3/c1-23(41)35-20-24-5-7-39(8-6-24)22-25-15-30(26-17-27(33)19-28(34)18-26)37-32(16-25)43-29-3-4-31(36-21-29)40-11-9-38(10-12-40)13-14-42-2/h3-4,15-19,21,24H,5-14,20,22H2,1-2H3,(H,35,41)/p+2
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-20
識別子(ID):~{N}-[[1-[[2-[3,5-bis(chloranyl)phenyl]-6-[6-[4-(2-methoxyethyl)piperazin-4-ium-1-yl]pyridin-3-yl]oxy-pyridin-4-yl]methyl]piperidin-1-ium-4-yl]methyl]ethanamide
I0W
I0W
表記:3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate
組成式:C32 H39 Cl2 N6 O4
SMILES:CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3ccc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5
InChi:InChI=1S/C32H38Cl2N6O4/c1-22(41)35-19-23-4-7-39(8-5-23)21-24-14-29(25-16-26(33)18-27(34)17-25)37-31(15-24)44-28-2-3-30(36-20-28)40-12-10-38(11-13-40)9-6-32(42)43/h2-3,14-18,20,23H,4-13,19,21H2,1H3,(H,35,41)(H,42,43)/p+1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-20
識別子(ID):3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyridin-2-yl]piperazin-1-ium-1-yl]propanoate
I1G
I1G
表記:3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate
組成式:C31 H38 Cl2 N7 O4
SMILES:CC(=O)NCC1CC[NH+](CC1)Cc2cc(Oc3cnc(nc3)N4CC[NH+](CC4)CCC([O-])=O)nc(c2)c5cc(Cl)cc(Cl)c5
InChi:InChI=1S/C31H37Cl2N7O4/c1-21(41)34-17-22-2-5-39(6-3-22)20-23-12-28(24-14-25(32)16-26(33)15-24)37-29(13-23)44-27-18-35-31(36-19-27)40-10-8-38(9-11-40)7-4-30(42)43/h12-16,18-19,22H,2-11,17,20H2,1H3,(H,34,41)(H,42,43)/p+1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-20
識別子(ID):3-[4-[5-[4-[[4-(acetamidomethyl)piperidin-1-ium-1-yl]methyl]-6-[3,5-bis(chloranyl)phenyl]pyridin-2-yl]oxypyrimidin-2-yl]piperazin-1-ium-1-yl]propanoate
I1X
I1X
表記:4-methyl-3-nitro-~{N}-[(2~{E},4~{E})-5-[2-[(oxidanylamino)methyl]pyridin-1-yl]penta-2,4-dienyl]benzamide
組成式:C19 H23 N4 O4
SMILES:Cc1ccc(cc1[N+]([O-])=O)C(=O)NCCCCC[n+]2ccccc2C=NO
InChi:InChI=1S/C19H22N4O4/c1-15-8-9-16(13-18(15)23(26)27)19(24)20-10-4-2-5-11-22-12-6-3-7-17(22)14-21-25/h3,6-9,12-14H,2,4-5,10-11H2,1H3,(H,20,24)/p+1
定義日:2022-02-08
最終更新日:2022-08-22
公開日:2022-04-27
識別子(ID):~{N}-[5-[2-[(~{E})-hydroxyiminomethyl]pyridin-1-ium-1-yl]pentyl]-4-methyl-3-nitro-benzamide
I2Q
I2Q
表記:3-methyl-2-[4-[[4-(trifluoromethoxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
組成式:C24 H18 F3 N O2
SMILES:CC1=C(Nc2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
InChi:InChI=1S/C24H18F3NO2/c1-15-22(28-21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)30-24(25,26)27/h2-13H,14H2,1H3,(H,28,29)
別名:3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1H-quinolin-4-one
定義日:2022-02-09
最終更新日:2022-08-22
公開日:2022-08-10
識別子(ID):3-methyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]-1~{H}-quinolin-4-one
I2T
I2T
表記:(2~{S})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
組成式:C14 H22 N3 O11 P
SMILES:CN1C=C([CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)N(CC[CH](N)C(O)=O)C1=O
InChi:InChI=1S/C14H22N3O11P/c1-16-4-6(12(20)17(14(16)23)3-2-7(15)13(21)22)11-10(19)9(18)8(28-11)5-27-29(24,25)26/h4,7-11,18-19H,2-3,5,15H2,1H3,(H,21,22)(H2,24,25,26)/t7-,8+,9+,10+,11-/m0/s1
定義日:2022-02-09
最終更新日:2022-08-22
公開日:2022-06-15
識別子(ID):(2~{S})-2-azanyl-4-[5-[(2~{S},3~{R},4~{S},5~{R})-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]-3-methyl-2,6-bis(oxidanylidene)pyrimidin-1-yl]butanoic acid
I2W
I2W
表記:2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one
組成式:C14 H16 Cl N5 O S
SMILES:Clc1cccc(c1)N2CCN(CC2)C(=O)CSc3n[nH]cn3
InChi:InChI=1S/C14H16ClN5OS/c15-11-2-1-3-12(8-11)19-4-6-20(7-5-19)13(21)9-22-14-16-10-17-18-14/h1-3,8,10H,4-7,9H2,(H,16,17,18)
定義日:2022-02-09
最終更新日:2022-08-22
公開日:2022-05-04
識別子(ID):1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(1~{H}-1,2,4-triazol-3-ylsulfanyl)ethanone
I2Z
I2Z
表記:6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4(1H,3H)-dione
組成式:C12 H16 N4 O2
SMILES:CN[CH]1[CH](N)N(Cc2ccccc2)C(=O)NC1=O
InChi:InChI=1S/C12H16N4O2/c1-14-9-10(13)16(12(18)15-11(9)17)7-8-5-3-2-4-6-8/h2-6,9-10,14H,7,13H2,1H3,(H,15,17,18)/t9-,10+/m1/s1
定義日:2022-02-09
最終更新日:2022-08-22
公開日:2022-05-04
識別子(ID):(5~{R})-6-azanyl-5-(methylamino)-1-(phenylmethyl)-1,3-diazinane-2,4-dione
I3V
I3V
表記:5-azanyl-6-methyl-1~{H}-pyrimidine-2,4-dione
組成式:C5 H7 N3 O2
SMILES:CC1=C(N)C(=O)NC(=O)N1
InChi:InChI=1S/C5H7N3O2/c1-2-3(6)4(9)8-5(10)7-2/h6H2,1H3,(H2,7,8,9,10)
定義日:2022-02-10
最終更新日:2022-08-22
公開日:2022-03-02
識別子(ID):5-azanyl-6-methyl-1~{H}-pyrimidine-2,4-dione
I4H
I4H
表記:~{N}-ethyl-4-methyl-3-nitro-benzamide
組成式:C10 H12 N2 O3
SMILES:CCNC(=O)c1ccc(C)c(c1)[N+]([O-])=O
InChi:InChI=1S/C10H12N2O3/c1-3-11-10(13)8-5-4-7(2)9(6-8)12(14)15/h4-6H,3H2,1-2H3,(H,11,13)
定義日:2022-02-10
最終更新日:2022-08-22
公開日:2022-04-27
識別子(ID):~{N}-ethyl-4-methyl-3-nitro-benzamide
I4L
I4L
表記:(2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
組成式:C24 H22 N2 O12 S
SMILES:OC(=O)C[C](O)(CC(=O)N1CCN(CC1)[S](=O)(=O)c2cc3C(=O)c4ccccc4C(=O)c3c(O)c2O)C(O)=O
InChi:InChI=1S/C24H22N2O12S/c27-16(10-24(36,23(34)35)11-17(28)29)25-5-7-26(8-6-25)39(37,38)15-9-14-18(22(33)21(15)32)20(31)13-4-2-1-3-12(13)19(14)30/h1-4,9,32-33,36H,5-8,10-11H2,(H,28,29)(H,34,35)/t24-/m0/s1
定義日:2022-02-10
最終更新日:2022-08-22
公開日:2022-04-06
識別子(ID):(2~{S})-2-[2-[4-[3,4-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-2-yl]sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanyl-butanedioic acid
I4S
I4S
表記:3,6-dimethyl-2~{H}-1,2,4-triazin-5-one
組成式:C5 H7 N3 O
SMILES:CC1=NC(=O)C(=NN1)C
InChi:InChI=1S/C5H7N3O/c1-3-5(9)6-4(2)8-7-3/h1-2H3,(H,6,8,9)
定義日:2022-02-11
最終更新日:2022-08-22
公開日:2022-03-02
識別子(ID):3,6-dimethyl-2~{H}-1,2,4-triazin-5-one
I5B
I5B
表記:(5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone
組成式:C19 H21 N5 O2
SMILES:COc1cc2c([nH]nc2C(=O)N3CCN(C)CC3)cc1c4ccncc4
InChi:InChI=1S/C19H21N5O2/c1-23-7-9-24(10-8-23)19(25)18-15-12-17(26-2)14(11-16(15)21-22-18)13-3-5-20-6-4-13/h3-6,11-12H,7-10H2,1-2H3,(H,21,22)
定義日:2022-02-11
最終更新日:2022-08-22
公開日:2022-03-23
識別子(ID):(5-methoxy-6-pyridin-4-yl-1~{H}-indazol-3-yl)-(4-methylpiperazin-1-yl)methanone
I5N
I5N
表記:5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{N}-[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]-1~{H}-indazol-3-amine
組成式:C22 H26 F N5
SMILES:Cc1cc(cc(C)n1)c2cc3[nH]nc(N[CH]4CCNC[CH]4F)c3cc2C5CC5
InChi:InChI=1S/C22H26FN5/c1-12-7-15(8-13(2)25-12)17-10-21-18(9-16(17)14-3-4-14)22(28-27-21)26-20-5-6-24-11-19(20)23/h7-10,14,19-20,24H,3-6,11H2,1-2H3,(H2,26,27,28)/t19-,20-/m1/s1
定義日:2022-02-11
最終更新日:2022-08-22
公開日:2022-03-23
識別子(ID):5-cyclopropyl-6-(2,6-dimethylpyridin-4-yl)-~{N}-[(3~{R},4~{R})-3-fluoranylpiperidin-4-yl]-1~{H}-indazol-3-amine
I5Z
I5Z
表記:6-cyclopropyl-1H-pyrimidine-2,4-dione
組成式:C7 H8 N2 O2
SMILES:O=C1NC(=O)C=C(N1)C2CC2
InChi:InChI=1S/C7H8N2O2/c10-6-3-5(4-1-2-4)8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)
定義日:2022-02-12
最終更新日:2022-08-22
公開日:2022-03-16
識別子(ID):6-cyclopropyl-1~{H}-pyrimidine-2,4-dione
I62
I62
表記:~{N}-[(~{E})-3-(diethylamino)prop-2-enyl]-4-methyl-3-nitro-benzamide
組成式:C15 H22 N3 O3
SMILES:CCN(CC)C=CCNC(=O)c1ccc(C)c(c1)[N+](O)=O
InChi:InChI=1S/C15H21N3O3/c1-4-17(5-2)10-6-9-16-15(19)13-8-7-12(3)14(11-13)18(20)21/h6-8,10-11H,4-5,9H2,1-3H3,(H-,16,19,20,21)/p+1/b10-6+
定義日:2022-02-12
最終更新日:2022-08-22
公開日:2022-04-27
識別子(ID):[5-[[(~{E})-3-(diethylamino)prop-2-enyl]carbamoyl]-2-methyl-phenyl]-oxidanyl-oxidanylidene-azanium
I6A
I6A
表記:5-methoxy-6-pyridin-4-yl-1~{H}-indole
組成式:C14 H12 N2 O
SMILES:COc1cc2cc[nH]c2cc1c3ccncc3
InChi:InChI=1S/C14H12N2O/c1-17-14-8-11-4-7-16-13(11)9-12(14)10-2-5-15-6-3-10/h2-9,16H,1H3
定義日:2022-02-12
最終更新日:2022-08-22
公開日:2022-03-23
識別子(ID):5-methoxy-6-pyridin-4-yl-1~{H}-indole
I6R
I6R
表記:6-ethyl-1H-pyrimidine-2,4-dione
組成式:C6 H8 N2 O2
SMILES:CCC1=CC(=O)NC(=O)N1
InChi:InChI=1S/C6H8N2O2/c1-2-4-3-5(9)8-6(10)7-4/h3H,2H2,1H3,(H2,7,8,9,10)
定義日:2022-02-15
最終更新日:2022-08-22
公開日:2022-02-23
識別子(ID):6-ethyl-1~{H}-pyrimidine-2,4-dione

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件を2024-09-11に公開中

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