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X3R
X3R
表記:(2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide
組成式:C20 H20 F3 N5 O4
SMILES:FC(F)(F)C1COC(=O)N1c1nc2c3ccc(NC(C(N)=O)C4CC4)cc3OCCn2c1
InChi:InChI=1S/C20H20F3N5O4/c21-20(22,23)14-9-32-19(30)28(14)15-8-27-5-6-31-13-7-11(3-4-12(13)18(27)26-15)25-16(17(24)29)10-1-2-10/h3-4,7-8,10,14,16,25H,1-2,5-6,9H2,(H2,24,29)/t14-,16-/m0/s1
定義日:2022-10-26
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide
X3W
X3W
表記:1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide
組成式:C22 H27 N5 O4
SMILES:CC(C)C1COC(=O)N1c1nc2c3ccc(cc3OCCn2c1)N1CCCC1C(N)=O
InChi:InChI=1S/C22H27N5O4/c1-13(2)17-12-31-22(29)27(17)19-11-25-8-9-30-18-10-14(5-6-15(18)21(25)24-19)26-7-3-4-16(26)20(23)28/h5-6,10-11,13,16-17H,3-4,7-9,12H2,1-2H3,(H2,23,28)/t16-,17-/m0/s1
定義日:2022-10-26
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide
WNE
WNE
表記:3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one
組成式:C24 H31 F N6 O3 S
SMILES:O=C1NC2C(CCCCCc3nnn(CCCCN4c5cc(C)ccc5OC4=O)c3F)SCC2N1
InChi:InChI=1S/C24H31FN6O3S/c1-15-9-10-19-18(13-15)30(24(33)34-19)11-5-6-12-31-22(25)16(28-29-31)7-3-2-4-8-20-21-17(14-35-20)26-23(32)27-21/h9-10,13,17,20-21H,2-8,11-12,14H2,1H3,(H2,26,27,32)/t17-,20-,21-/m0/s1
定義日:2022-09-30
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:3-[4-(5-fluoro-4-{5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentyl}-1H-1,2,3-triazol-1-yl)butyl]-5-methyl-1,3-benzoxazol-2(3H)-one
NWX
NWX
表記:[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
組成式:C12 H16 N5 O13 P3
SMILES:Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C#N
InChi:InChI=1S/C12H16N5O13P3/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1
別名:Remdesivir triphosphate
定義日:2022-04-13
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
WPB
WPB
表記:(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
組成式:C22 H20 F N5 O2
SMILES:Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3ncnc(N)c32)c(C)c1
InChi:InChI=1S/C22H20FN5O2/c1-12-8-15(27-22(30)19(29)13-4-3-5-14(23)9-13)6-7-16(12)17-10-28(2)21-18(17)20(24)25-11-26-21/h3-11,19,29H,1-2H3,(H,27,30)(H2,24,25,26)/t19-/m1/s1
定義日:2022-10-10
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
WPX
WPX
表記:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
組成式:C23 H22 F N5 O2
SMILES:Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
InChi:InChI=1S/C23H22FN5O2/c1-12-9-16(28-23(31)20(30)14-5-4-6-15(24)10-14)7-8-17(12)18-11-29(3)22-19(18)21(25)26-13(2)27-22/h4-11,20,30H,1-3H3,(H,28,31)(H2,25,26,27)/t20-/m1/s1
定義日:2022-10-11
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
WQ2
WQ2
表記:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
組成式:C24 H22 F3 N5 O2
SMILES:FC(F)(F)c1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
InChi:InChI=1S/C24H22F3N5O2/c1-12-9-16(31-23(34)20(33)14-5-4-6-15(10-14)24(25,26)27)7-8-17(12)18-11-32(3)22-19(18)21(28)29-13(2)30-22/h4-11,20,33H,1-3H3,(H,31,34)(H2,28,29,30)/t20-/m1/s1
定義日:2022-10-11
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
XBH
XBH
表記:~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
組成式:C19 H16 F3 N3 S
SMILES:FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(cc3)C4CC4)ccn1
InChi:InChI=1S/C19H16F3N3S/c20-19(21,22)17-9-15(7-8-23-17)24-10-16-11-25-18(26-16)14-5-3-13(4-6-14)12-1-2-12/h3-9,11-12H,1-2,10H2,(H,23,24)
定義日:2021-11-22
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:~{N}-[[2-(4-cyclopropylphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
WE9
WE9
表記:8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
組成式:C18 H19 Cl N4 O
SMILES:Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CC[N+]([O-])(C)CC1
InChi:InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
定義日:2022-09-02
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
WEC
WEC
表記:11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
組成式:C18 H20 N4
SMILES:CN1CCN(CC1)C1=Nc2ccccc2Nc2ccccc12
InChi:InChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)18-14-6-2-3-7-15(14)19-16-8-4-5-9-17(16)20-18/h2-9,19H,10-13H2,1H3
定義日:2022-09-02
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
5ZS
5ZS
表記:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic acid
組成式:C13 H22 N2 O7
SMILES:O[CH](CCN[CH](CCN1CCC[CH]1C(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C13H22N2O7/c16-10(13(21)22)3-5-14-8(11(17)18)4-7-15-6-1-2-9(15)12(19)20/h8-10,14,16H,1-7H2,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-/m0/s1
定義日:2022-02-08
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic acid
QAX
QAX
表記:6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
組成式:C17 H23 N3 O3
SMILES:Oc1ncnc2cc(OCCCN3CCCCC3)c(OC)cc21
InChi:InChI=1S/C17H23N3O3/c1-22-15-10-13-14(18-12-19-17(13)21)11-16(15)23-9-5-8-20-6-3-2-4-7-20/h10-12H,2-9H2,1H3,(H,18,19,21)
定義日:2022-06-05
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
QB3
QB3
表記:6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol
組成式:C16 H21 N3 O3
SMILES:CN1CCC(COc2cc3ncnc(O)c3cc2OC)CC1
InChi:InChI=1S/C16H21N3O3/c1-19-5-3-11(4-6-19)9-22-15-8-13-12(7-14(15)21-2)16(20)18-10-17-13/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18,20)
定義日:2022-06-05
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol
QEU
QEU
表記:4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol
組成式:C18 H26 N4 O3
SMILES:COc1cc2c(cc1OC)ncnc2N1CCN(CCCCO)CC1
InChi:InChI=1S/C18H26N4O3/c1-24-16-11-14-15(12-17(16)25-2)19-13-20-18(14)22-8-6-21(7-9-22)5-3-4-10-23/h11-13,23H,3-10H2,1-2H3
定義日:2022-06-07
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol
QIJ
QIJ
表記:4-amino-8-methylpteridine-2,7(1H,8H)-dione
組成式:C7 H7 N5 O2
SMILES:O=C1NC2=C(N=CC(=O)N2C)C(N)=N1
InChi:InChI=1S/C7H7N5O2/c1-12-3(13)2-9-4-5(8)10-7(14)11-6(4)12/h2H,1H3,(H3,8,10,11,14)
定義日:2022-06-12
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:4-amino-8-methylpteridine-2,7(1H,8H)-dione
KV0
KV0
表記:4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
組成式:C11 H6 F I2 N O3
SMILES:OC(=O)c1cc(I)c(n2ccc(F)c2)c(I)c1O
InChi:InChI=1S/C11H6FI2NO3/c12-5-1-2-15(4-5)9-7(13)3-6(11(17)18)10(16)8(9)14/h1-4,16H,(H,17,18)
定義日:2022-06-07
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:4-(3-fluoranylpyrrol-1-yl)-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
KVA
KVA
表記:4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
組成式:C11 H5 F2 I2 N O3
SMILES:OC(=O)c1cc(I)c(n2cc(F)c(F)c2)c(I)c1O
InChi:InChI=1S/C11H5F2I2NO3/c12-5-2-16(3-6(5)13)9-7(14)1-4(11(18)19)10(17)8(9)15/h1-3,17H,(H,18,19)
定義日:2022-06-07
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:4-[3,4-bis(fluoranyl)pyrrol-1-yl]-3,5-bis(iodanyl)-2-oxidanyl-benzoic acid
A7X
A7X
表記:4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid
組成式:C17 H14 N2 O3
SMILES:CN1C(=O)C(=Cc2ccc(cc2)C(O)=O)c3ccc(N)cc13
InChi:InChI=1S/C17H14N2O3/c1-19-15-9-12(18)6-7-13(15)14(16(19)20)8-10-2-4-11(5-3-10)17(21)22/h2-9H,18H2,1H3,(H,21,22)/b14-8+
別名:(E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid
定義日:2021-11-25
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:4-[(~{E})-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid
EIX
EIX
表記:[(2R,3S,5S)-5-[(4R,5R)-6-azanyl-5-fluoranyl-5-methyl-2-oxidanylidene-4-sulfanyl-4H-pyrimidin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
組成式:C10 H17 F N3 O7 P S
SMILES:C[C]1(F)[CH](S)N([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O2)C(=O)N=C1N
InChi:InChI=1S/C10H17FN3O7PS/c1-10(11)7(12)13-9(16)14(8(10)23)6-2-4(15)5(21-6)3-20-22(17,18)19/h4-6,8,15,23H,2-3H2,1H3,(H2,12,13,16)(H2,17,18,19)/t4-,5+,6-,8+,10+/m0/s1
定義日:2022-04-20
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:[(2~{R},3~{S},5~{S})-5-[(4~{R},5~{R})-6-azanyl-5-fluoranyl-5-methyl-2-oxidanylidene-4-sulfanyl-4~{H}-pyrimidin-3-yl]-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
554
554
表記:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid
組成式:C12 H20 N2 O7
SMILES:O[CH](CCN[CH](CCN1CC[CH]1C(O)=O)C(O)=O)C(O)=O
InChi:InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
定義日:2022-02-02
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid
E0X
E0X
表記:~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide
組成式:C23 H15 Cl F2 N4 O3
SMILES:Nc1nccc(Oc2ccc(NC(=O)C3=CNC=C(C3=O)c4ccc(F)cc4)cc2F)c1Cl
InChi:InChI=1S/C23H15ClF2N4O3/c24-20-19(7-8-29-22(20)27)33-18-6-5-14(9-17(18)26)30-23(32)16-11-28-10-15(21(16)31)12-1-3-13(25)4-2-12/h1-11H,(H2,27,29)(H,28,31)(H,30,32)
定義日:2022-04-16
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:~{N}-[4-(2-azanyl-3-chloranyl-pyridin-4-yl)oxy-3-fluoranyl-phenyl]-5-(4-fluorophenyl)-4-oxidanylidene-1~{H}-pyridine-3-carboxamide
G2E
G2E
表記:(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one
組成式:C21 H21 N O4
SMILES:CCCCCN1C(=O)[C]2(COc3cc4OCOc4cc23)c5ccccc15
InChi:InChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3/t21-/m1/s1
定義日:2022-05-03
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one
G2W
G2W
表記:3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide
組成式:C22 H22 F N5 O2
SMILES:CNC(=O)c1cccc(Nc2nccc(n2)N3CC(C3)Oc4ccc(F)cc4C)c1
InChi:InChI=1S/C22H22FN5O2/c1-14-10-16(23)6-7-19(14)30-18-12-28(13-18)20-8-9-25-22(27-20)26-17-5-3-4-15(11-17)21(29)24-2/h3-11,18H,12-13H2,1-2H3,(H,24,29)(H,25,26,27)
定義日:2022-05-03
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:3-[[4-[3-(4-fluoranyl-2-methyl-phenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-~{N}-methyl-benzamide
G4I
G4I
表記:(1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic acid
組成式:C25 H27 F3 N6 O3
SMILES:CC(O)=Nc1cccc(N=C2NC(=NC=N2)N3CCC(CC3)OCc4ccc(OC(F)(F)F)cc4)c1C
InChi:InChI=1S/C25H27F3N6O3/c1-16-21(31-17(2)35)4-3-5-22(16)32-23-29-15-30-24(33-23)34-12-10-19(11-13-34)36-14-18-6-8-20(9-7-18)37-25(26,27)28/h3-9,15,19H,10-14H2,1-2H3,(H,31,35)(H,29,30,32,33)
定義日:2022-05-03
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:(1~{Z})-~{N}-[2-methyl-3-[(~{E})-[6-[4-[[4-(trifluoromethyloxy)phenyl]methoxy]piperidin-1-yl]-1~{H}-1,3,5-triazin-2-ylidene]amino]phenyl]ethanimidic acid
AI0
AI0
表記:1-(8-oxidanylquinolin-2-yl)-N-(phenylmethyl)methanimine oxide
組成式:C17 H14 N2 O2
SMILES:Oc1cccc2ccc(C=[N+]([O-])Cc3ccccc3)nc12
InChi:InChI=1S/C17H14N2O2/c20-16-8-4-7-14-9-10-15(18-17(14)16)12-19(21)11-13-5-2-1-3-6-13/h1-10,12,20H,11H2/b19-12-
別名:(Z)-N-benzyl-1-(8-hydroxyquinolin-2-yl)methanimine oxide
定義日:2021-11-26
最終更新日:2022-11-25
公開日:2022-11-30
識別子（ID）:1-(8-oxidanylquinolin-2-yl)-~{N}-(phenylmethyl)methanimine oxide

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件を2024-08-07に公開中

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