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9ZH
9ZH
表記:1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
組成式:C26 H26 N2 O5
SMILES:CN1C(=O)N(CCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:InChI=1S/C26H26N2O5/c1-16-18(24(31)23-20(29)11-6-12-21(23)30)13-14-19-22(16)25(32)28(26(33)27(19)2)15-7-10-17-8-4-3-5-9-17/h3-5,8-9,13-14,29H,6-7,10-12,15H2,1-2H3
定義日:2022-03-14
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
9ZO
9ZO
表記:1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione
組成式:C27 H28 N2 O5
SMILES:CN1C(=O)N(CCCCc2ccccc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O
InChi:InChI=1S/C27H28N2O5/c1-17-19(25(32)24-21(30)12-8-13-22(24)31)14-15-20-23(17)26(33)29(27(34)28(20)2)16-7-6-11-18-9-4-3-5-10-18/h3-5,9-10,14-15,30H,6-8,11-13,16H2,1-2H3
定義日:2022-03-14
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione
9ZU
9ZU
表記:5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
組成式:C23 H17 F3 N2 O4
SMILES:Cc1c(ccc2N=C(N(C(=O)c12)c3ccccc3)C(F)(F)F)C(=O)C4=C(O)CCCC4=O
InChi:InChI=1S/C23H17F3N2O4/c1-12-14(20(31)19-16(29)8-5-9-17(19)30)10-11-15-18(12)21(32)28(13-6-3-2-4-7-13)22(27-15)23(24,25)26/h2-4,6-7,10-11,29H,5,8-9H2,1H3
定義日:2022-03-14
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
A0M
A0M
表記:ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate
組成式:C25 H22 N2 O6
SMILES:CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O
InChi:InChI=1S/C25H22N2O6/c1-3-33-25(32)23-26-17-13-12-16(22(30)21-18(28)10-7-11-19(21)29)14(2)20(17)24(31)27(23)15-8-5-4-6-9-15/h4-6,8-9,12-13,28H,3,7,10-11H2,1-2H3
定義日:2022-03-14
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate
E2H
E2H
表記:6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine
組成式:C9 H10 Cl N3 O2 S2
SMILES:CC1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2
InChi:InChI=1S/C9H10ClN3O2S2/c1-9(2-3-9)12-8-11-5-4-6(10)16-7(5)17(14,15)13-8/h4H,2-3H2,1H3,(H2,11,12,13)
定義日:2022-04-17
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine
GI5
GI5
表記:3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2S)-oxan-2-yl]oxymethyl]benzoic acid
組成式:C24 H24 N2 O6
SMILES:CC(=O)n1cc(C(=O)Nc2cc(CO[CH]3CCCCO3)cc(c2)C(O)=O)c4ccccc14
InChi:InChI=1S/C24H24N2O6/c1-15(27)26-13-20(19-6-2-3-7-21(19)26)23(28)25-18-11-16(10-17(12-18)24(29)30)14-32-22-8-4-5-9-31-22/h2-3,6-7,10-13,22H,4-5,8-9,14H2,1H3,(H,25,28)(H,29,30)/t22-/m0/s1
定義日:2022-05-10
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:3-[(1-ethanoylindol-3-yl)carbonylamino]-5-[[(2~{S})-oxan-2-yl]oxymethyl]benzoic acid
9FI
9FI
表記:~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide
組成式:C33 H41 N5 O2
SMILES:NC[CH]1CCC[CH](CNC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)N4CCC5(CC4)C=Cc6ccccc56)C1
InChi:InChI=1S/C33H41N5O2/c34-20-23-6-5-7-24(18-23)21-36-31(39)30(19-26-22-35-29-11-4-2-9-27(26)29)37-32(40)38-16-14-33(15-17-38)13-12-25-8-1-3-10-28(25)33/h1-4,8-13,22-24,30,35H,5-7,14-21,34H2,(H,36,39)(H,37,40)/t23-,24+,30+/m0/s1
定義日:2022-01-14
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide
HZS
HZS
表記:(1R,3S)-5-methyl-2-[(1S)-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol
組成式:C19 H24 O4
SMILES:C[CH]1C[CH](O)[CH]([CH](O)COc2cccc3ccccc23)[CH](O)C1
InChi:InChI=1S/C19H24O4/c1-12-9-15(20)19(16(21)10-12)17(22)11-23-18-8-4-6-13-5-2-3-7-14(13)18/h2-8,12,15-17,19-22H,9-11H2,1H3/t12-,15+,16-,17-,19-/m1/s1
定義日:2022-03-14
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:(1~{R},3~{S})-5-methyl-2-[(1~{S})-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol
FKT
FKT
表記:4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide
組成式:C35 H33 F3 N8 O3
SMILES:CN1CCNC(=O)CCCCOc2cc(C#Cc3cnc4C=CC1=Nn34)c(C)c(c2)C(=O)Nc5cc(cc(c5)C(F)(F)F)n6cnc(C)c6
InChi:InChI=1S/C35H33F3N8O3/c1-22-20-45(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-34(48)30-18-29-14-24(23(30)2)7-8-27-19-40-31-9-10-32(43-46(27)31)44(3)12-11-39-33(47)6-4-5-13-49-29/h9-10,14-21H,4-6,11-13H2,1-3H3,(H,39,47)(H,42,48)
定義日:2022-04-28
最終更新日:2022-05-27
公開日:2022-06-01
AIY
AIY
表記:(9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one
組成式:C18 H16 O7
SMILES:CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C]2(C)C1=O
InChi:InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1
別名:(+)-Usnic acid
定義日:2022-03-17
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:(9~{b}~{R})-2,6-diethanoyl-8,9~{b}-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one
JEL
JEL
表記:N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
組成式:C25 H19 N3 O3
SMILES:C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)cn4)c3)cc2O1
InChi:InChI=1S/C25H19N3O3/c1-2-7-21-19(6-1)20-12-25(27-14-22(20)28-21)26-13-16-4-3-5-17(10-16)31-18-8-9-23-24(11-18)30-15-29-23/h1-12,14,28H,13,15H2,(H,26,27)
定義日:2021-05-27
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:~{N}-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9~{H}-pyrido[3,4-b]indol-3-amine
05G
05G
表記:6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
組成式:C18 H16 N2 O8 S2
SMILES:Cc1cc(/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O)c(cc1S(O)(=O)=O)OC
InChi:InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+
定義日:2021-06-01
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
0GI
0GI
表記:3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
組成式:C16 H18 N2 O6
SMILES:CC(C)Cc1cc2c(CCC(O)=O)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
InChi:InChI=1S/C16H18N2O6/c1-8(2)5-9-6-11-10(3-4-13(19)20)15(16(21)22)17-14(11)12(7-9)18(23)24/h6-8,17H,3-5H2,1-2H3,(H,19,20)(H,21,22)
定義日:2021-06-09
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1~{H}-indole-2-carboxylic acid
0H1
0H1
表記:5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid
組成式:C18 H17 N3 O7 S2
SMILES:CCc1cc2c(CCC(=O)N[S](=O)(=O)c3sccc3)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
InChi:InChI=1S/C18H17N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)
定義日:2021-06-09
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1~{H}-indole-2-carboxylic acid
0KI
0KI
表記:7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid
組成式:C14 H14 Cl N O4
SMILES:CCc1cc(Cl)c2[nH]c(C(O)=O)c(CCC(O)=O)c2c1
InChi:InChI=1S/C14H14ClNO4/c1-2-7-5-9-8(3-4-11(17)18)13(14(19)20)16-12(9)10(15)6-7/h5-6,16H,2-4H2,1H3,(H,17,18)(H,19,20)
定義日:2021-06-10
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1~{H}-indole-2-carboxylic acid
0O0
0O0
表記:6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione
組成式:C23 H22 N4 O4
SMILES:Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4C
InChi:InChI=1S/C23H22N4O4/c1-12-8-6-7-9-16(12)27-22(30)18-13(2)15(10-11-17(18)25(4)23(27)31)20(28)19-14(3)24-26(5)21(19)29/h6-11,29H,1-5H3
定義日:2021-06-10
最終更新日:2022-05-27
公開日:2022-06-01
識別子（ID）:6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione
49I
49I
表記:2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
組成式:C22 H19 N O3 S
SMILES:OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3
InChi:InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m1/s1
定義日:2021-06-30
最終更新日:2022-05-20
公開日:2022-05-25
識別子（ID）:2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
KWL
KWL
表記:1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine
組成式:C19 H22 N6
SMILES:c1nccc(c1CNCc1cc2nccnc2cc1)N1CCNCC1
InChi:InChI=1S/C19H22N6/c1-2-17-18(24-6-5-23-17)11-15(1)12-22-14-16-13-21-4-3-19(16)25-9-7-20-8-10-25/h1-6,11,13,20,22H,7-10,12,14H2
定義日:2022-02-17
最終更新日:2022-05-20
公開日:2022-05-25
識別子（ID）:1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine
KWU
KWU
表記:N-methyl-1-(quinoxalin-6-yl)methanamine
組成式:C10 H11 N3
SMILES:CNCc1cc2nccnc2cc1
InChi:InChI=1S/C10H11N3/c1-11-7-8-2-3-9-10(6-8)13-5-4-12-9/h2-6,11H,7H2,1H3
定義日:2022-02-17
最終更新日:2022-05-20
公開日:2022-05-25
識別子（ID）:N-methyl-1-(quinoxalin-6-yl)methanamine
KX3
KX3
表記:1-(quinoxalin-6-yl)methanamine
組成式:C9 H9 N3
SMILES:NCc1cc2nccnc2cc1
InChi:InChI=1S/C9H9N3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-5H,6,10H2
定義日:2022-02-17
最終更新日:2022-05-20
公開日:2022-05-25
識別子（ID）:1-(quinoxalin-6-yl)methanamine
KXC
KXC
表記:6-methylquinoxaline
組成式:C13 H18 N4
SMILES:CN(C)CCNCc1cc2nccnc2cc1
InChi:InChI=1S/C13H18N4/c1-17(2)8-7-14-10-11-3-4-12-13(9-11)16-6-5-15-12/h3-6,9,14H,7-8,10H2,1-2H3
定義日:2022-02-17
最終更新日:2022-05-20
公開日:2022-05-25
識別子（ID）:N~1~,N~1~-dimethyl-N~2~-[(quinoxalin-6-yl)methyl]ethane-1,2-diamine
OU6
OU6
表記:N~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide
組成式:C24 H25 N5 O5 S
SMILES:Cc1cc(c2[NH]c(C#N)cc2c1)S(=O)(=O)N(C)CC(=O)Nc1cc2OCCN(C3COC3)c2cc1
InChi:InChI=1S/C24H25N5O5S/c1-15-7-16-9-18(11-25)27-24(16)22(8-15)35(31,32)28(2)12-23(30)26-17-3-4-20-21(10-17)34-6-5-29(20)19-13-33-14-19/h3-4,7-10,19,27H,5-6,12-14H2,1-2H3,(H,26,30)
定義日:2022-05-16
最終更新日:2022-05-20
公開日:2022-05-25
識別子（ID）:N~2~-(2-cyano-5-methyl-1H-indole-7-sulfonyl)-N~2~-methyl-N-[4-(oxetan-3-yl)-3,4-dihydro-2H-1,4-benzoxazin-7-yl]glycinamide
8MU
8MU
表記:5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
組成式:C24 H25 N5 O2
SMILES:CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)c1ccc(CN)cc1
InChi:InChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m1/s1
定義日:2021-09-22
最終更新日:2022-05-20
公開日:2022-05-25
識別子（ID）:5-[(3S)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
3DI
3DI
表記:3-(1~{H}-pyrazol-5-yl)aniline
組成式:C9 H9 N3
SMILES:Nc1cccc(c1)c2[nH]ncc2
InChi:InChI=1S/C9H9N3/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H,10H2,(H,11,12)
別名:3-(1H-pyrazol-5yl)aniline
定義日:2021-06-24
最終更新日:2022-05-20
公開日:2022-05-25
識別子（ID）:3-(1~{H}-pyrazol-5-yl)aniline
560
560
表記:5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
組成式:C24 H25 N5 O2
SMILES:CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)c1ccc(CN)cc1
InChi:InChI=1S/C24H25N5O2/c1-3-20-18(23(26)29-24(27)28-20)9-4-14(2)17-10-19(22-21(11-17)30-13-31-22)16-7-5-15(12-25)6-8-16/h5-8,10-11,14H,3,12-13,25H2,1-2H3,(H4,26,27,28,29)/t14-/m0/s1
定義日:2021-07-16
最終更新日:2022-05-20
公開日:2022-05-25
識別子（ID）:5-[(3R)-3-{7-[4-(aminomethyl)phenyl]-2H-1,3-benzodioxol-5-yl}but-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

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件を2025-10-22に公開中

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