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Q7X
Q7X
表記:1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one
組成式:C11 H12 F N O2
SMILES:CC(=O)N1CC(C)Oc2c(F)cccc21
InChi:InChI=1S/C11H12FNO2/c1-7-6-13(8(2)14)10-5-3-4-9(12)11(10)15-7/h3-5,7H,6H2,1-2H3
定義日:2022-06-01
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:1-[(2R)-8-fluoro-2-methyl-2,3-dihydro-4H-1,4-benzoxazin-4-yl]ethan-1-one
J6U
J6U
表記:2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide
組成式:C38 H37 F2 N7 O8 S2
SMILES:O=S(=O)(N1CCOCC1)c1ccc(cc1)N1C(=Nc2ccccc2C1=O)C(Cc1cc(F)cc(F)c1)NC(=O)CN1CCN(CC1=O)S(=O)(=O)c1ccc(N)cc1
InChi:InChI=1S/C38H37F2N7O8S2/c39-26-19-25(20-27(40)22-26)21-34(42-35(48)23-44-13-14-46(24-36(44)49)57(53,54)30-9-5-28(41)6-10-30)37-43-33-4-2-1-3-32(33)38(50)47(37)29-7-11-31(12-8-29)56(51,52)45-15-17-55-18-16-45/h1-12,19-20,22,34H,13-18,21,23-24,41H2,(H,42,48)
定義日:2023-08-07
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-[(1R)-2-(3,5-difluorophenyl)-1-{3-[4-(morpholine-4-sulfonyl)phenyl]-4-oxo-3,4-dihydroquinazolin-2-yl}ethyl]acetamide
K3L
K3L
表記:2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide
組成式:C35 H32 F2 N6 O6 S
SMILES:O=S(=O)(c1ccc(N)cc1)N1CC(=O)N(CC(=O)NC(Cc2cc(F)cc(F)c2)C2=Nc3ccccc3C(=O)N2c2ccc(OC)cc2)CC1
InChi:InChI=1S/C35H32F2N6O6S/c1-49-27-10-8-26(9-11-27)43-34(40-30-5-3-2-4-29(30)35(43)46)31(18-22-16-23(36)19-24(37)17-22)39-32(44)20-41-14-15-42(21-33(41)45)50(47,48)28-12-6-25(38)7-13-28/h2-13,16-17,19,31H,14-15,18,20-21,38H2,1H3,(H,39,44)/t31-/m1/s1
定義日:2023-08-10
最終更新日:2023-12-15
公開日:2023-12-20
識別子（ID）:2-[4-(4-aminobenzene-1-sulfonyl)-2-oxopiperazin-1-yl]-N-{(1R)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-4-oxo-3,4-dihydroquinazolin-2-yl]ethyl}acetamide
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
LWX
LWX
表記:6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
組成式:C30 H33 Br N6 O2
SMILES:CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C(=O)N(C[CH]5CCCO5)c4n3)c6ccccc6Br)cc2C
InChi:InChI=1S/C30H33BrN6O2/c1-20-16-22(9-10-27(20)36-13-11-35(2)12-14-36)33-30-32-18-21-17-25(24-7-3-4-8-26(24)31)29(38)37(28(21)34-30)19-23-6-5-15-39-23/h3-4,7-10,16-18,23H,5-6,11-15,19H2,1-2H3,(H,32,33,34)/t23-/m0/s1
定義日:2022-12-16
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:6-(2-bromophenyl)-2-[[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino]-8-[[(2~{S})-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-7-one
XDF
XDF
表記:6,8-dimethoxy-2-methylquinolin-4-amine
組成式:C12 H14 N2 O2
SMILES:COc1cc(cc2c(N)cc(C)nc12)OC
InChi:InChI=1S/C12H14N2O2/c1-7-4-10(13)9-5-8(15-2)6-11(16-3)12(9)14-7/h4-6H,1-3H3,(H2,13,14)
定義日:2022-11-11
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:6,8-dimethoxy-2-methylquinolin-4-amine
UHU
UHU
表記:(1~{S},2~{S},3~{S},4~{S},5~{S})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-diol
組成式:C6 H11 N O3
SMILES:OC[CH]1[CH](O)[CH](O)[CH]2N[CH]12
InChi:InChI=1S/C6H11NO3/c8-1-2-3-4(7-3)6(10)5(2)9/h2-10H,1H2/t2-,3+,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~{S},5~{S})-4-(hydroxymethyl)-6-azabicyclo[3.1.0]hexane-2,3-diol
YJ5
YJ5
表記:4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide
組成式:C17 H26 N2 O3
SMILES:CCCCC(=O)N(CCCC)Cc1ccc(cc1)C(=O)NO
InChi:InChI=1S/C17H26N2O3/c1-3-5-7-16(20)19(12-6-4-2)13-14-8-10-15(11-9-14)17(21)18-22/h8-11,22H,3-7,12-13H2,1-2H3,(H,18,21)
定義日:2023-02-06
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:4-[(N-butylpentanamido)methyl]-N-hydroxybenzamide
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
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
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
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
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
XJT
XJT
表記:3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
組成式:C23 H23 F3 N4 O4
SMILES:Nc1nc(c2cc(ccc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:InChI=1S/C23H23F3N4O4/c24-23(25,26)16-7-3-6-15(13-16)19-20(21(27)30-22(28)29-19)34-12-4-11-33-17-8-2-1-5-14(17)9-10-18(31)32/h1-3,5-8,13H,4,9-12H2,(H,31,32)(H4,27,28,29,30)
定義日:2022-11-23
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-{2-[3-({(6M)-2,4-diamino-6-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
XJZ
XJZ
表記:3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
組成式:C23 H23 F3 N4 O4
SMILES:Nc1nc(c2ccc(cc2)C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:InChI=1S/C23H23F3N4O4/c24-23(25,26)16-9-6-15(7-10-16)19-20(21(27)30-22(28)29-19)34-13-3-12-33-17-5-2-1-4-14(17)8-11-18(31)32/h1-2,4-7,9-10H,3,8,11-13H2,(H,31,32)(H4,27,28,29,30)
定義日:2022-11-23
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-{2-[3-({2,4-diamino-6-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
XK8
XK8
表記:3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
組成式:C20 H28 N4 O5
SMILES:Nc1nc(CCCCO)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:InChI=1S/C20H28N4O5/c21-19-18(15(7-3-4-11-25)23-20(22)24-19)29-13-5-12-28-16-8-2-1-6-14(16)9-10-17(26)27/h1-2,6,8,25H,3-5,7,9-13H2,(H,26,27)(H4,21,22,23,24)
定義日:2022-11-23
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-[2-(3-{[2,4-diamino-6-(4-hydroxybutyl)pyrimidin-5-yl]oxy}propoxy)phenyl]propanoic acid
XKI
XKI
表記:3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
組成式:C23 H23 F3 N4 O4
SMILES:Nc1nc(c2ccccc2C(F)(F)F)c(OCCCOc2ccccc2CCC(=O)O)c(N)n1
InChi:InChI=1S/C23H23F3N4O4/c24-23(25,26)16-8-3-2-7-15(16)19-20(21(27)30-22(28)29-19)34-13-5-12-33-17-9-4-1-6-14(17)10-11-18(31)32/h1-4,6-9H,5,10-13H2,(H,31,32)(H4,27,28,29,30)
定義日:2022-11-23
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:3-{2-[3-({(6M)-2,4-diamino-6-[2-(trifluoromethyl)phenyl]pyrimidin-5-yl}oxy)propoxy]phenyl}propanoic acid
YDO
YDO
表記:5'-deoxy-5'-(ethylsulfamamido)adenosine
組成式:C12 H19 N7 O5 S
SMILES:CCNS(=O)(=O)NCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C12H19N7O5S/c1-2-17-25(22,23)18-3-6-8(20)9(21)12(24-6)19-5-16-7-10(13)14-4-15-11(7)19/h4-6,8-9,12,17-18,20-21H,2-3H2,1H3,(H2,13,14,15)/t6-,8-,9-,12-/m1/s1
定義日:2023-12-01
最終更新日:2023-12-08
公開日:2023-12-13
識別子（ID）:5'-deoxy-5'-(ethylsulfamamido)adenosine
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
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
VJF
VJF
表記:2-[(2~{Z})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid
組成式:C14 H15 N3 O6 S2
SMILES:ON1C(=CSC1=NC(=O)CCN[S](=O)(=O)c2ccccc2)CC(O)=O
InChi:InChI=1S/C14H15N3O6S2/c18-12(16-14-17(21)10(9-24-14)8-13(19)20)6-7-15-25(22,23)11-4-2-1-3-5-11/h1-5,9,15,21H,6-8H2,(H,19,20)/b16-14-
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})-3-oxidanyl-2-[3-(phenylsulfonylamino)propanoylimino]-1,3-thiazol-4-yl]ethanoic acid
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
VK6
VK6
表記:2-[(2~{Z})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid
組成式:C16 H17 N3 O6 S2
SMILES:ON1C(=CSC1=NC(=O)[CH]2CCN(C2)[S](=O)(=O)c3ccccc3)CC(O)=O
InChi:InChI=1S/C16H17N3O6S2/c20-14(21)8-12-10-26-16(19(12)23)17-15(22)11-6-7-18(9-11)27(24,25)13-4-2-1-3-5-13/h1-5,10-11,23H,6-9H2,(H,20,21)/b17-16-/t11-/m1/s1
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})-3-oxidanyl-2-[(3~{R})-1-(phenylsulfonyl)pyrrolidin-3-yl]carbonylimino-1,3-thiazol-4-yl]ethanoic acid
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

243531

件を2025-10-22に公開中

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