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VQO
VQO
表記:methanimidate
組成式:C H2 N O
SMILES:[O-]C=N
InChi:InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)/p-1
定義日:2023-08-04
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:methanimidate
XLK
XLK
表記:(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
組成式:C25 H41 F O3
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C
InChi:InChI=1S/C25H41FO3/c1-15(4-6-18(28)14-26)20-8-9-21-19-7-5-16-12-17(27)10-11-24(16,2)22(19)13-23(29)25(20,21)3/h15-17,19-23,27,29H,4-14H2,1-3H3/t15-,16-,17-,19+,20-,21+,22+,23+,24+,25-/m1/s1
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(5R)-5-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-dihydroxy-9a,11a-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]-1-fluorohexan-2-one (non-preferred name)
XLW
XLW
表記:5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
組成式:C16 H13 F N4 O
SMILES:Fc1ccc(CNc2ncccc2c2ccncn2)c(O)c1
InChi:InChI=1S/C16H13FN4O/c17-12-4-3-11(15(22)8-12)9-20-16-13(2-1-6-19-16)14-5-7-18-10-21-14/h1-8,10,22H,9H2,(H,19,20)
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5-fluoro-2-({[(3M)-3-(pyrimidin-4-yl)pyridin-2-yl]amino}methyl)phenol
UI5
UI5
表記:(1~{S},2~{S},3~{S},4~{R})-4-azanyl-3-(hydroxymethyl)cyclopentane-1,2-diol
組成式:C6 H13 N O3
SMILES:N[CH]1C[CH](O)[CH](O)[CH]1CO
InChi:InChI=1S/C6H13NO3/c7-4-1-5(9)6(10)3(4)2-8/h3-6,8-10H,1-2,7H2/t3-,4-,5+,6+/m1/s1
定義日:2023-09-05
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(1~{S},2~{S},3~{S},4~{R})-4-azanyl-3-(hydroxymethyl)cyclopentane-1,2-diol
XM6
XM6
表記:2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol
組成式:C17 H14 F N3 O
SMILES:Fc1ccc(CNc2ncccc2c2ccccn2)c(O)c1
InChi:InChI=1S/C17H14FN3O/c18-13-7-6-12(16(22)10-13)11-21-17-14(4-3-9-20-17)15-5-1-2-8-19-15/h1-10,22H,11H2,(H,20,21)
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:2-({[(2M)-[2,3'-bipyridin]-2'-yl]amino}methyl)-5-fluorophenol
XML
XML
表記:5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol
組成式:C15 H13 F N4 O
SMILES:Fc1ccc(CNc2ncccc2c2c[NH]cn2)c(O)c1
InChi:InChI=1S/C15H13FN4O/c16-11-4-3-10(14(21)6-11)7-19-15-12(2-1-5-18-15)13-8-17-9-20-13/h1-6,8-9,21H,7H2,(H,17,20)(H,18,19)
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5-fluoro-2-({[(3M)-3-(1H-imidazol-4-yl)pyridin-2-yl]amino}methyl)phenol
XMR
XMR
表記:5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol
組成式:C15 H12 F N3 O2
SMILES:Fc1ccc(CNc2ncccc2c2cocn2)c(O)c1
InChi:InChI=1S/C15H12FN3O2/c16-11-4-3-10(14(20)6-11)7-18-15-12(2-1-5-17-15)13-8-21-9-19-13/h1-6,8-9,20H,7H2,(H,17,18)
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5-fluoro-2-({[(3M)-3-(1,3-oxazol-4-yl)pyridin-2-yl]amino}methyl)phenol
XMX
XMX
表記:5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol
組成式:C15 H12 F N3 O2
SMILES:Fc1ccc(CNc2ncccc2c2ccon2)c(O)c1
InChi:InChI=1S/C15H12FN3O2/c16-11-4-3-10(14(20)8-11)9-18-15-12(2-1-6-17-15)13-5-7-21-19-13/h1-8,20H,9H2,(H,17,18)
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5-fluoro-2-({[(3M)-3-(1,2-oxazol-3-yl)pyridin-2-yl]amino}methyl)phenol
XN5
XN5
表記:5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
組成式:C15 H12 F N3 O S
SMILES:Fc1ccc(CNc2ncccc2c2ccsn2)c(O)c1
InChi:InChI=1S/C15H12FN3OS/c16-11-4-3-10(14(20)8-11)9-18-15-12(2-1-6-17-15)13-5-7-21-19-13/h1-8,20H,9H2,(H,17,18)
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5-fluoro-2-({[(3M)-3-(1,2-thiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
XN9
XN9
表記:5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
組成式:C14 H12 F N5 O
SMILES:Fc1ccc(CNc2ncccc2c2nnc[NH]2)c(O)c1
InChi:InChI=1S/C14H12FN5O/c15-10-4-3-9(12(21)6-10)7-17-13-11(2-1-5-16-13)14-18-8-19-20-14/h1-6,8,21H,7H2,(H,16,17)(H,18,19,20)
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5-fluoro-2-({[(3M)-3-(4H-1,2,4-triazol-3-yl)pyridin-2-yl]amino}methyl)phenol
UJR
UJR
表記:(2~{R})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal
組成式:C7 H8 I N3 O S
SMILES:N[CH](CSc1ncc(I)cn1)C=O
InChi:InChI=1S/C7H8IN3OS/c8-5-1-10-7(11-2-5)13-4-6(9)3-12/h1-3,6H,4,9H2/t6-/m1/s1
別名:arylated cysteine
定義日:2023-02-06
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(2~{R})-2-azanyl-3-(5-iodanylpyrimidin-2-yl)sulfanyl-propanal
XNK
XNK
表記:5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
組成式:C14 H11 F N4 O2
SMILES:Fc1ccc(CNc2ncccc2c2ncon2)c(O)c1
InChi:InChI=1S/C14H11FN4O2/c15-10-4-3-9(12(20)6-10)7-17-13-11(2-1-5-16-13)14-18-8-21-19-14/h1-6,8,20H,7H2,(H,16,17)
定義日:2022-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5-fluoro-2-({[(3M)-3-(1,2,4-oxadiazol-3-yl)pyridin-2-yl]amino}methyl)phenol
XOW
XOW
表記:5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol
組成式:C15 H13 F N4 O
SMILES:Fc1ccc(CNc2ncccc2c2ncc[NH]2)c(O)c1
InChi:InChI=1S/C15H13FN4O/c16-11-4-3-10(13(21)8-11)9-20-15-12(2-1-5-17-15)14-18-6-7-19-14/h1-8,21H,9H2,(H,17,20)(H,18,19)
定義日:2022-12-03
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5-fluoro-2-({[(3M)-3-(1H-imidazol-2-yl)pyridin-2-yl]amino}methyl)phenol
YOT
YOT
表記:(3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione
組成式:C20 H16 N4 O4
SMILES:O=C1NC(=O)CCC1N1Cc2cc(ccc2C1=O)Nc1noc2ccccc21
InChi:InChI=1S/C20H16N4O4/c25-17-8-7-15(19(26)22-17)24-10-11-9-12(5-6-13(11)20(24)27)21-18-14-3-1-2-4-16(14)28-23-18/h1-6,9,15H,7-8,10H2,(H,21,23)(H,22,25,26)/t15-/m0/s1
定義日:2023-02-15
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(3S)-3-{5-[(1,2-benzoxazol-3-yl)amino]-1-oxo-1,3-dihydro-2H-isoindol-2-yl}piperidine-2,6-dione
XB2
XB2
表記:6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione
組成式:C15 H19 N3 O2
SMILES:CC(C)N1C(=O)NC(=CC1=O)N[CH](C)c2ccccc2
InChi:InChI=1S/C15H19N3O2/c1-10(2)18-14(19)9-13(17-15(18)20)16-11(3)12-7-5-4-6-8-12/h4-11,16H,1-3H3,(H,17,20)/t11-/m0/s1
定義日:2023-10-26
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:6-[[(1~{S})-1-phenylethyl]amino]-3-propan-2-yl-1~{H}-pyrimidine-2,4-dione
YAE
YAE
表記:(E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine
組成式:C14 H21 N2 O7 P S
SMILES:Oc1c(/C=N/C(CCSCC)C(=O)O)c(cnc1C)COP(=O)(O)O
InChi:InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,12,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)
定義日:2023-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(E)-S-ethyl-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-homocysteine
XSE
XSE
表記:(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
組成式:C21 H18 F N7 O S
SMILES:O=C(N1CCNCC1)c1ccc(nc1)Nc1ncc(F)c(n1)c1cc2ncsc2cc1
InChi:InChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-17-16(9-13)26-12-31-17)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28)
定義日:2022-12-06
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
V1O
V1O
表記:5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol
組成式:C17 H19 Br N2 O4
SMILES:COc1ccc(cc1O)N=Nc2cc(OC)c(CCBr)c(OC)c2
InChi:InChI=1S/C17H19BrN2O4/c1-22-15-5-4-11(8-14(15)21)19-20-12-9-16(23-2)13(6-7-18)17(10-12)24-3/h4-5,8-10,21H,6-7H2,1-3H3
定義日:2023-02-20
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5-[[4-(2-bromoethyl)-3,5-dimethoxy-phenyl]diazenyl]-2-methoxy-phenol
YAR
YAR
表記:(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid
組成式:C14 H21 N2 O7 P S
SMILES:O=C(O)C(CCSCC)=NC=C1/C(O)=C(C)NC=C1COP(=O)(O)O
InChi:InChI=1S/C14H21N2O7PS/c1-3-25-5-4-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6-7,15,17H,3-5,8H2,1-2H3,(H,18,19)(H2,20,21,22)/b11-7-,16-12+
定義日:2023-11-29
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:(2E)-4-(ethylsulfanyl)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}butanoic acid
VIZ
VIZ
表記:2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid
組成式:C18 H16 N2 O6 S2
SMILES:ON1C(=CSC1=NC(=O)C[S](=O)(=O)Cc2ccc3ccccc3c2)CC(O)=O
InChi:InChI=1S/C18H16N2O6S2/c21-16(19-18-20(24)15(9-27-18)8-17(22)23)11-28(25,26)10-12-5-6-13-3-1-2-4-14(13)7-12/h1-7,9,24H,8,10-11H2,(H,22,23)/b19-18-
定義日:2023-07-27
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:2-[(2~{Z})-2-[2-(naphthalen-2-ylmethylsulfonyl)ethanoylimino]-3-oxidanyl-1,3-thiazol-4-yl]ethanoic acid
KHR
KHR
表記:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
組成式:C21 H20 F N5 O4 S
SMILES:COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccncc4)cc(C)nc23
InChi:InChI=1S/C21H20FN5O4S/c1-13-10-19(24-12-15-6-8-23-9-7-15)27-21(25-13)20(14(2)26-27)16-4-5-17(30-3)18(11-16)31-32(22,28)29/h4-11,24H,12H2,1-3H3
定義日:2023-08-14
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-2,5-dimethyl-7-(pyridin-4-ylmethylamino)pyrazolo[1,5-a]pyrimidine
KI7
KI7
表記:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
組成式:C22 H20 F2 N4 O7 S2
SMILES:COc1ccc(cc1O[S](F)(=O)=O)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:InChI=1S/C22H20F2N4O7S2/c1-13-10-20(25-12-15-4-7-17(8-5-15)34-36(23,29)30)28-22(26-13)21(14(2)27-28)16-6-9-18(33-3)19(11-16)35-37(24,31)32/h4-11,25H,12H2,1-3H3
定義日:2023-08-14
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-(3-fluorosulfonyloxy-4-methoxy-phenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
KIH
KIH
表記:3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
組成式:C23 H23 F N4 O5 S
SMILES:COc1ccc(cc1OC)c2c(C)nn3c(NCc4ccc(O[S](F)(=O)=O)cc4)cc(C)nc23
InChi:InChI=1S/C23H23FN4O5S/c1-14-11-21(25-13-16-5-8-18(9-6-16)33-34(24,29)30)28-23(26-14)22(15(2)27-28)17-7-10-19(31-3)20(12-17)32-4/h5-12,25H,13H2,1-4H3
定義日:2023-08-14
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-(3,4-dimethoxyphenyl)-7-[(4-fluorosulfonyloxyphenyl)methylamino]-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
N7C
N7C
表記:~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
組成式:C11 H11 N3 O
SMILES:Cn1cnc2c(NC(=O)C=C)cccc12
InChi:InChI=1S/C11H11N3O/c1-3-10(15)13-8-5-4-6-9-11(8)12-7-14(9)2/h3-7H,1H2,2H3,(H,13,15)
定義日:2023-01-11
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:~{N}-(1-methylbenzimidazol-4-yl)prop-2-enamide
N86
N86
表記:~{N}-quinolin-7-ylprop-2-enamide
組成式:C12 H10 N2 O
SMILES:C=CC(=O)Nc1ccc2cccnc2c1
InChi:InChI=1S/C12H10N2O/c1-2-12(15)14-10-6-5-9-4-3-7-13-11(9)8-10/h2-8H,1H2,(H,14,15)
定義日:2023-01-11
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:~{N}-quinolin-7-ylprop-2-enamide

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件を2024-08-07に公開中

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