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J8V
J8V
表記:3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
組成式:C20 H13 F3 N2 O5
SMILES:C=2(Oc1ccccc1)C=C(C(F)(F)F)NC(C=2C(=O)Nc3cc(ccc3)C(O)=O)=O
InChi:InChI=1S/C20H13F3N2O5/c21-20(22,23)15-10-14(30-13-7-2-1-3-8-13)16(18(27)25-15)17(26)24-12-6-4-5-11(9-12)19(28)29/h1-10H,(H,24,26)(H,25,27)(H,28,29)
定義日:2018-08-23
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:3-{[2-oxo-4-phenoxy-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
J8Y
J8Y
表記:2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
組成式:C14 H9 F3 N6 O2
SMILES:c1ccc(cc1c2nnnn2)NC(C=3C(=O)NC(=CC=3)C(F)(F)F)=O
InChi:InChI=1S/C14H9F3N6O2/c15-14(16,17)10-5-4-9(13(25)19-10)12(24)18-8-3-1-2-7(6-8)11-20-22-23-21-11/h1-6H,(H,18,24)(H,19,25)(H,20,21,22,23)
定義日:2018-08-23
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-oxo-N-[3-(1H-tetrazol-5-yl)phenyl]-6-(trifluoromethyl)-1,2-dihydropyridine-3-carboxamide
J91
J91
表記:2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
組成式:C20 H12 F4 N2 O5
SMILES:C(c2c(Oc1c(cccc1)F)c(ccc2)NC(=O)C3=CC=C(C(F)(F)F)NC3=O)(=O)O
InChi:InChI=1S/C20H12F4N2O5/c21-12-5-1-2-7-14(12)31-16-10(19(29)30)4-3-6-13(16)25-17(27)11-8-9-15(20(22,23)24)26-18(11)28/h1-9H,(H,25,27)(H,26,28)(H,29,30)
定義日:2018-08-23
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-(2-fluorophenoxy)-3-{[2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl]amino}benzoic acid
J97
J97
表記:3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid
組成式:C20 H11 Cl2 F3 N2 O4 S
SMILES:c3(SC1=C(C(=O)NC(=C1)C(F)(F)F)C(Nc2cccc(c2)C(=O)O)=O)c(Cl)cccc3Cl
InChi:InChI=1S/C20H11Cl2F3N2O4S/c21-11-5-2-6-12(22)16(11)32-13-8-14(20(23,24)25)27-18(29)15(13)17(28)26-10-4-1-3-9(7-10)19(30)31/h1-8H,(H,26,28)(H,27,29)(H,30,31)
定義日:2018-08-23
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:3-({4-[(2,6-dichlorophenyl)sulfanyl]-2-oxo-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonyl}amino)benzoic acid
9LU
9LU
表記:6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid
組成式:C27 H28 N2 O4
SMILES:C(CCCOc4ccccc4Cn3c(cnc3c2ccc(c1ccco1)cc2)C)CC(=O)O
InChi:InChI=1S/C27H28N2O4/c1-20-18-28-27(22-14-12-21(13-15-22)24-10-7-17-33-24)29(20)19-23-8-4-5-9-25(23)32-16-6-2-3-11-26(30)31/h4-5,7-10,12-15,17-18H,2-3,6,11,16,19H2,1H3,(H,30,31)
定義日:2018-05-29
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:6-[2-({2-[4-(furan-2-yl)phenyl]-5-methyl-1H-imidazol-1-yl}methyl)phenoxy]hexanoic acid
9SU
9SU
表記:2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
組成式:C20 H23 Cl N4 O
SMILES:C15(CNc2c1c(ccc2)Cl)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
InChi:InChI=1S/C20H23ClN4O/c21-14-5-3-7-16-17(14)20(12-22-16)8-10-25(11-9-20)19-23-15-6-2-1-4-13(15)18(26)24-19/h3,5,7,22H,1-2,4,6,8-12H2,(H,23,24,26)
定義日:2018-07-19
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-(4-chloro-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
9UX
9UX
表記:dioxo(di-mu-sulfide)dimolybdenum
組成式:H4 Mo2 O2 S2
SMILES:[Mo]1(=O)S[Mo](=O)S1
InChi:InChI=1S/2Mo.2O.2S.4H
定義日:2018-08-08
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:dioxo(di-mu-sulfide)dimolybdenum
99C
99C
表記:(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate
組成式:C12 H18 O8 P2
SMILES:OC/C(Cc1ccc(C)cc1)=C/COP(OP(O)(O)=O)(O)=O
InChi:InChI=1S/C12H18O8P2/c1-10-2-4-11(5-3-10)8-12(9-13)6-7-19-22(17,18)20-21(14,15)16/h2-6,13H,7-9H2,1H3,(H,17,18)(H2,14,15,16)/b12-6+
定義日:2018-02-06
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:(2E)-3-(hydroxymethyl)-4-(4-methylphenyl)but-2-en-1-yl trihydrogen diphosphate
9EO
9EO
表記:(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
組成式:C27 H22 N4 O3
SMILES:c5nc(C(=C1/C(Nc2c1cc(cc2)C(=O)NC(c3ccccc3)CO)=O)c4ccccc4)nc5
InChi:InChI=1S/C27H22N4O3/c32-16-22(17-7-3-1-4-8-17)31-26(33)19-11-12-21-20(15-19)24(27(34)30-21)23(25-28-13-14-29-25)18-9-5-2-6-10-18/h1-15,22,32H,16H2,(H,28,29)(H,30,34)(H,31,33)/b24-23-/t22-/m1/s1
定義日:2018-03-28
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:(3Z)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-[(1H-imidazol-2-yl)(phenyl)methylidene]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
9GX
9GX
表記:2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
組成式:C19 H24 N4 O2
SMILES:c1(ccccc1OC)N4CCN(C=3NC(C=2CCCCC=2N=3)=O)CC4
InChi:InChI=1S/C19H24N4O2/c1-25-17-9-5-4-8-16(17)22-10-12-23(13-11-22)19-20-15-7-3-2-6-14(15)18(24)21-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,20,21,24)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-[4-(2-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
9H3
9H3
表記:1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one
組成式:C20 H21 N3 O3
SMILES:C15(C(Oc2c1cccc2)=O)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
InChi:InChI=1S/C20H21N3O3/c24-17-13-5-1-3-7-15(13)21-19(22-17)23-11-9-20(10-12-23)14-6-2-4-8-16(14)26-18(20)25/h2,4,6,8H,1,3,5,7,9-12H2,(H,21,22,24)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)-2H-spiro[1-benzofuran-3,4'-piperidin]-2-one
9H6
9H6
表記:1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one
組成式:C21 H24 N4 O2
SMILES:C15(C(N(C)c2ccccc12)=O)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
InChi:InChI=1S/C21H24N4O2/c1-24-17-9-5-3-7-15(17)21(19(24)27)10-12-25(13-11-21)20-22-16-8-4-2-6-14(16)18(26)23-20/h3,5,7,9H,2,4,6,8,10-13H2,1H3,(H,22,23,26)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:1-methyl-1'-(4-oxo-3,4,5,6,7,8-hexahydroquinazolin-2-yl)spiro[indole-3,4'-piperidin]-2(1H)-one
9H9
9H9
表記:2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
組成式:C22 H26 F2 N4 O2
SMILES:C15(CN(c2c1c(cc(F)c2)F)CCO)CCN(C=4NC(C=3CCCCC=3N=4)=O)CC5
InChi:InChI=1S/C22H26F2N4O2/c23-14-11-16(24)19-18(12-14)28(9-10-29)13-22(19)5-7-27(8-6-22)21-25-17-4-2-1-3-15(17)20(30)26-21/h11-12,29H,1-10,13H2,(H,25,26,30)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-[4,6-difluoro-1-(2-hydroxyethyl)-1,2-dihydro-1'H-spiro[indole-3,4'-piperidin]-1'-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
EUB
EUB
表記:4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile
組成式:C15 H11 N3 O S
SMILES:Nc1sc2cc(OCc3ccc(cc3)C#N)ccc2n1
InChi:InChI=1S/C15H11N3OS/c16-8-10-1-3-11(4-2-10)9-19-12-5-6-13-14(7-12)20-15(17)18-13/h1-7H,9H2,(H2,17,18)
定義日:2018-04-18
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:4-[(2-azanyl-1,3-benzothiazol-6-yl)oxymethyl]benzenecarbonitrile
EUE
EUE
表記:6-methylsulfonyl-1,3-benzothiazol-2-amine
組成式:C8 H8 N2 O2 S2
SMILES:C[S](=O)(=O)c1ccc2nc(N)sc2c1
InChi:InChI=1S/C8H8N2O2S2/c1-14(11,12)5-2-3-6-7(4-5)13-8(9)10-6/h2-4H,1H3,(H2,9,10)
定義日:2018-04-18
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:6-methylsulfonyl-1,3-benzothiazol-2-amine
EUH
EUH
表記:6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine
組成式:C8 H5 F3 N2 S2
SMILES:Nc1sc2cc(SC(F)(F)F)ccc2n1
InChi:InChI=1S/C8H5F3N2S2/c9-8(10,11)15-4-1-2-5-6(3-4)14-7(12)13-5/h1-3H,(H2,12,13)
定義日:2018-04-19
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:6-(trifluoromethylsulfanyl)-1,3-benzothiazol-2-amine
EUK
EUK
表記:6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine
組成式:C14 H10 Cl2 N2 S2
SMILES:Nc1sc2cc(SCc3ccc(Cl)c(Cl)c3)ccc2n1
InChi:InChI=1S/C14H10Cl2N2S2/c15-10-3-1-8(5-11(10)16)7-19-9-2-4-12-13(6-9)20-14(17)18-12/h1-6H,7H2,(H2,17,18)
定義日:2018-04-19
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:6-[(3,4-dichlorophenyl)methylsulfanyl]-1,3-benzothiazol-2-amine
EV8
EV8
表記:methyl 1-[4-[[(2-azanyl-1,3-benzothiazol-6-yl)carbonylamino]methyl]phenyl]carbonylpiperidine-4-carboxylate
組成式:C23 H24 N4 O4 S
SMILES:COC(=O)C1CCN(CC1)C(=O)c2ccc(CNC(=O)c3ccc4nc(N)sc4c3)cc2
InChi:InChI=1S/C23H24N4O4S/c1-31-22(30)16-8-10-27(11-9-16)21(29)15-4-2-14(3-5-15)13-25-20(28)17-6-7-18-19(12-17)32-23(24)26-18/h2-7,12,16H,8-11,13H2,1H3,(H2,24,26)(H,25,28)
定義日:2018-04-20
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:methyl 1-[4-[[(2-azanyl-1,3-benzothiazol-6-yl)carbonylamino]methyl]phenyl]carbonylpiperidine-4-carboxylate
EVW
EVW
表記:2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide
組成式:C21 H17 N3 O S
SMILES:Nc1sc2cc(ccc2n1)C(=O)NC(c3ccccc3)c4ccccc4
InChi:InChI=1S/C21H17N3OS/c22-21-23-17-12-11-16(13-18(17)26-21)20(25)24-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19H,(H2,22,23)(H,24,25)
定義日:2018-04-25
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-azanyl-~{N}-(diphenylmethyl)-1,3-benzothiazole-6-carboxamide
EVZ
EVZ
表記:methyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]phenyl]carbonylpiperidine-4-carboxylate
組成式:C22 H23 N3 O3 S2
SMILES:COC(=O)C1CCN(CC1)C(=O)c2ccc(CSc3ccc4nc(N)sc4c3)cc2
InChi:InChI=1S/C22H23N3O3S2/c1-28-21(27)16-8-10-25(11-9-16)20(26)15-4-2-14(3-5-15)13-29-17-6-7-18-19(12-17)30-22(23)24-18/h2-7,12,16H,8-11,13H2,1H3,(H2,23,24)
定義日:2018-04-26
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:methyl 1-[4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]phenyl]carbonylpiperidine-4-carboxylate
EWK
EWK
表記:4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide
組成式:C22 H19 N3 O S2
SMILES:Nc1sc2cc(SCc3ccc(cc3)C(=O)NCc4ccccc4)ccc2n1
InChi:InChI=1S/C22H19N3OS2/c23-22-25-19-11-10-18(12-20(19)28-22)27-14-16-6-8-17(9-7-16)21(26)24-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,23,25)(H,24,26)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:4-[(2-azanyl-1,3-benzothiazol-6-yl)sulfanylmethyl]-~{N}-(phenylmethyl)benzamide
EWT
EWT
表記:2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
組成式:C15 H11 Cl2 N3 O S
SMILES:Nc1sc2cc(ccc2n1)C(=O)NCc3ccc(Cl)c(Cl)c3
InChi:InChI=1S/C15H11Cl2N3OS/c16-10-3-1-8(5-11(10)17)7-19-14(21)9-2-4-12-13(6-9)22-15(18)20-12/h1-6H,7H2,(H2,18,20)(H,19,21)
定義日:2018-04-27
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:2-azanyl-~{N}-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazole-6-carboxamide
FJJ
FJJ
表記:(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-[(1E)-4-phenylbutylidene]-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
組成式:C32 H52 N2 O10
SMILES:C(COC1OC(CO)C(O)C(C1O)O)(C(O)C(CCCC(=O)N=[C@H]CCCc2ccccc2)O)NC(CCCCCCC)=O
InChi:InChI=1S/C32H52N2O10/c1-2-3-4-5-9-17-27(38)34-23(21-43-32-31(42)30(41)29(40)25(20-35)44-32)28(39)24(36)16-12-18-26(37)33-19-11-10-15-22-13-7-6-8-14-22/h6-8,13-14,19,23-25,28-32,35-36,39-42H,2-5,9-12,15-18,20-21H2,1H3,(H,34,38)/b33-19+/t23-,24+,25+,28-,29-,30-,31+,32-/m0/s1
定義日:2018-04-03
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:(5R,6S,7S)-5,6-dihydroxy-7-(octanoylamino)-N-[(1E)-4-phenylbutylidene]-8-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}octanamide (non-preferred name)
FVH
FVH
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-[(3~{R})-3-aminocarbonylpiperidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
組成式:C21 H34 N7 O17 P3
SMILES:NC(=O)[CH]1CCCN(C1)[CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P](O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
InChi:InChI=1S/C21H34N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h7-11,13-16,20-21,29-31H,1-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t9-,10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
定義日:2018-07-31
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-[(3~{R})-3-aminocarbonylpiperidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methyl hydrogen phosphate
FXW
FXW
表記:6,6'-(ETHANE-1,2-DIYL)BIS(4-CYCLOPROPYL-3,4-DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE 1,1-DIOXIDE)
組成式:C22 H26 N4 O4 S2
SMILES:O=[S]1(=O)NCN(C2CC2)c3cc(CCc4ccc5c(c4)N(CN[S]5(=O)=O)C6CC6)ccc13
InChi:InChI=1S/C22H26N4O4S2/c27-31(28)21-9-3-15(11-19(21)25(13-23-31)17-5-6-17)1-2-16-4-10-22-20(12-16)26(18-7-8-18)14-24-32(22,29)30/h3-4,9-12,17-18,23-24H,1-2,5-8,13-14H2
定義日:2018-08-15
最終更新日:2019-03-29
公開日:2019-04-03
識別子（ID）:4-cyclopropyl-6-[2-[4-cyclopropyl-1,1-bis(oxidanylidene)-2,3-dihydro-1$l^{6},2,4-benzothiadiazin-6-yl]ethyl]-2,3-dihydro-1$l^{6},2,4-benzothiadiazine 1,1-dioxide

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件を2024-07-31に公開中

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