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O9N
O9N
表記:methyl (2~{S},4~{S})-2,4-bis(azanyl)-5-phenyl-pentanoate
組成式:C12 H18 N2 O2
SMILES:COC(=O)[CH](N)C[CH](N)Cc1ccccc1
InChi:InChI=1S/C12H18N2O2/c1-16-12(15)11(14)8-10(13)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8,13-14H2,1H3/t10-,11-/m0/s1
定義日:2020-02-24
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:methyl (2~{S},4~{S})-2,4-bis(azanyl)-5-phenyl-pentanoate
OEN
OEN
表記: Biapenem Imine hydrolysis product
組成式:C15 H21 N4 O5 S
SMILES:C[CH](O)[CH](C(O)=O)C1=N[CH]([CH](S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O
InChi:InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-10,12-13,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,12+,13+/m1/s1
定義日:2020-03-02
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:(4~{R})-5-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-3-[[(6~{S})-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-4-methyl-3,4-dihydro-2~{H}-pyrrole-2-carboxylic acid
OEQ
OEQ
表記:Biapenem Enamine hydrolysis product
組成式:C15 H21 N4 O5 S
SMILES:C[CH](O)[CH]([CH]1NC(=C(S[CH]2Cn3cnc[n+]3C2)[CH]1C)C(O)=O)C(O)=O
InChi:InChI=1S/C15H20N4O5S/c1-7-11(10(8(2)20)14(21)22)17-12(15(23)24)13(7)25-9-3-18-5-16-6-19(18)4-9/h5-11,17,20H,3-4H2,1-2H3,(H-,21,22,23,24)/p+1/t7-,8-,10-,11-/m1/s1
別名:(2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[[(6~{R})-6,7-dihydro-5~{H}-pyrazolo[1,2 -a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
定義日:2020-03-02
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:(2~{S},3~{R})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[[(6~{R})-6,7-dihydro-5~{H}-pyrazolo[1,2-a][1,2,4]triazol-4-ium-6-yl]sulfanyl]-3-methyl-2,3-dihydro-1~{H}-pyrrole-5-carboxylic acid
OEZ
OEZ
表記:~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide
組成式:C21 H21 N3 O3
SMILES:COc1ccc(cc1c2cc(n3cccnc23)C(C)=O)C(=O)NC4CCC4
InChi:InChI=1S/C21H21N3O3/c1-13(25)18-12-17(20-22-9-4-10-24(18)20)16-11-14(7-8-19(16)27-2)21(26)23-15-5-3-6-15/h4,7-12,15H,3,5-6H2,1-2H3,(H,23,26)
定義日:2020-03-02
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:~{N}-cyclobutyl-3-(6-ethanoylpyrrolo[1,2-a]pyrimidin-8-yl)-4-methoxy-benzamide
OF5
OF5
表記:1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone
組成式:C17 H16 N2 O3
SMILES:COc1ccc(OC)c(c1)c2cc(n3cccnc23)C(C)=O
InChi:InChI=1S/C17H16N2O3/c1-11(20)15-10-14(17-18-7-4-8-19(15)17)13-9-12(21-2)5-6-16(13)22-3/h4-10H,1-3H3
定義日:2020-03-02
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:1-[8-(2,5-dimethoxyphenyl)pyrrolo[1,2-a]pyrimidin-6-yl]ethanone
OF8
OF8
表記:1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
組成式:C14 H11 N3 O
SMILES:CC(=O)c1cc(c2ccccn2)c3ncccn13
InChi:InChI=1S/C14H11N3O/c1-10(18)13-9-11(12-5-2-3-6-15-12)14-16-7-4-8-17(13)14/h2-9H,1H3
定義日:2020-03-02
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:1-(8-pyridin-2-ylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
OFK
OFK
表記:1-(8-phenylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
組成式:C15 H12 N2 O
SMILES:CC(=O)c1cc(c2ccccc2)c3ncccn13
InChi:InChI=1S/C15H12N2O/c1-11(18)14-10-13(12-6-3-2-4-7-12)15-16-8-5-9-17(14)15/h2-10H,1H3
定義日:2020-03-02
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:1-(8-phenylpyrrolo[1,2-a]pyrimidin-6-yl)ethanone
OGB
OGB
表記:methyl isoquinoline-5-carboxylate
組成式:C11 H9 N O2
SMILES:COC(=O)c1cccc2cnccc12
InChi:InChI=1S/C11H9NO2/c1-14-11(13)10-4-2-3-8-7-12-6-5-9(8)10/h2-7H,1H3
定義日:2020-03-04
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:methyl isoquinoline-5-carboxylate
OH5
OH5
表記:(2~{S},4~{R})-4-azanyl-2-methyl-5-phenyl-pentanoic acid
組成式:C12 H17 N O2
SMILES:C[CH](C[CH](N)Cc1ccccc1)C(O)=O
InChi:InChI=1S/C12H17NO2/c1-9(12(14)15)7-11(13)8-10-5-3-2-4-6-10/h2-6,9,11H,7-8,13H2,1H3,(H,14,15)/t9-,11+/m0/s1
定義日:2020-03-10
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:(2~{S},4~{R})-4-azanyl-2-methyl-5-phenyl-pentanoic acid
OO8
OO8
表記:[2-[2-oxidanylidene-2-[(phenylmethyl)amino]ethoxy]phenyl]phosphonic acid
組成式:C15 H16 N O5 P
SMILES:O[P](O)(=O)c1ccccc1OCC(=O)NCc2ccccc2
InChi:InChI=1S/C15H16NO5P/c17-15(16-10-12-6-2-1-3-7-12)11-21-13-8-4-5-9-14(13)22(18,19)20/h1-9H,10-11H2,(H,16,17)(H2,18,19,20)
定義日:2020-03-24
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:[2-[2-oxidanylidene-2-[(phenylmethyl)amino]ethoxy]phenyl]phosphonic acid
OOE
OOE
表記:2',2'-difluoro-3',3'-cGAMP
組成式:C20 H22 F2 N10 O11 P2
SMILES:NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7c(N)ncnc67
InChi:InChI=1S/C20H22F2N10O11P2/c21-8-12-6(40-18(8)31-4-27-10-14(23)25-3-26-15(10)31)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(9(13)22)32-5-28-11-16(32)29-20(24)30-17(11)33/h3-9,12-13,18-19H,1-2H2,(H,34,35)(H,36,37)(H2,23,25,26)(H3,24,29,30,33)/t6-,7-,8-,9-,12-,13-,18-,19-/m1/s1
別名:9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)- 3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-2-azan yl-1~{H}-purin-6-one
定義日:2020-03-24
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(6-aminopurin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-2-azanyl-1~{H}-purin-6-one
Q3M
Q3M
表記:Methyl 2-(acetylamino)-2-deoxy-1-thio-alpha-D-galactopyranose
組成式:C10 H19 N O4 S
SMILES:CSC1CC(CO)C(O)C(O)C1NC(C)=O
InChi:InChI=1S/C10H19NO4S/c1-5(13)11-8-7(16-2)3-6(4-12)9(14)10(8)15/h6-10,12,14-15H,3-4H2,1-2H3,(H,11,13)/t6-,7+,8+,9+,10-/m1/s1
別名:N-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4-(hydroxymethyl)-6-(methylsulfanyl)cyclohexyl]acetamide
定義日:2019-09-16
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:N-[(1R,2R,3S,4R,6S)-2,3-dihydroxy-4-(hydroxymethyl)-6-(methylsulfanyl)cyclohexyl]acetamide
G9R
G9R
表記:CHLOROPHYLL D ISOMER
組成式:C54 H70 Mg N4 O6
SMILES:CCC1=C(C)C2=Cc3n4[Mg][N]5C(=CC1=N2)C(=C6C(=O)[CH](C(=O)OC)C(=C56)C7=NC(=Cc4c(C)c3C=O)[CH](C)[CH]7CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)C
InChi:InChI=1S/C54H71N4O6.Mg/c1-12-38-34(7)42-27-46-40(29-59)36(9)41(56-46)26-43-35(8)39(51(57-43)49-50(54(62)63-11)53(61)48-37(10)44(58-52(48)49)28-45(38)55-42)22-23-47(60)64-25-24-33(6)21-15-20-32(5)19-14-18-31(4)17-13-16-30(2)3
定義日:2020-08-07
最終更新日:2021-03-26
公開日:2021-03-31
GF3
GF3
表記:spiro[1H-2-benzofuran-3,4'-piperidine]
組成式:C12 H15 N O
SMILES:C1CC2(CCN1)OCc3ccccc23
InChi:InChI=1S/C12H15NO/c1-2-4-11-10(3-1)9-14-12(11)5-7-13-8-6-12/h1-4,13H,5-9H2
定義日:2020-08-26
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:spiro[1~{H}-2-benzofuran-3,4'-piperidine]
GGF
GGF
表記:2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-1~{H}-purin-6-one
組成式:C20 H22 F2 N10 O12 P2
SMILES:NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)(=O)O[CH]5[CH](F)[CH](O[CH]5CO[P](O)(=O)O[CH]4[CH]3F)n6cnc7C(=O)NC(=Nc67)N
InChi:InChI=1S/C20H22F2N10O12P2/c21-7-11-5(41-17(7)31-3-25-9-13(31)27-19(23)29-15(9)33)1-39-45(35,36)44-12-6(2-40-46(37,38)43-11)42-18(8(12)22)32-4-26-10-14(32)28-20(24)30-16(10)34/h3-8,11-12,17-18H,1-2H2,(H,35,36)(H,37,38)(H3,23,27,29,33)(H3,24,28,30,34)/t5-,6-,7-,8-,11-,12-,17-,18-/m1/s1
定義日:2020-03-20
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:2-azanyl-9-[(1~{R},6~{R},8~{R},9~{R},10~{R},15~{R},17~{R},18~{R})-17-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-9,18-bis(fluoranyl)-3,12-bis(oxidanyl)-3,12-bis(oxidanylidene)-2,4,7,11,13,16-hexaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.3.0.0^{6,10}]octadecan-8-yl]-1~{H}-purin-6-one
GO9
GO9
表記:3-(2-hydroxyethyloxy)-2-[2-(2-hydroxyethyloxy)ethoxymethyl]-2-(2-hydroxyethyloxymethyl)propan-1-ol
組成式:C13 H28 O8
SMILES:OCCOCCOCC(CO)(COCCO)COCCO
InChi:InChI=1S/C13H28O8/c14-1-4-18-7-8-21-12-13(9-17,10-19-5-2-15)11-20-6-3-16/h14-17H,1-12H2
定義日:2020-09-11
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:3-(2-hydroxyethyloxy)-2-[2-(2-hydroxyethyloxy)ethoxymethyl]-2-(2-hydroxyethyloxymethyl)propan-1-ol
GTU
GTU
表記:N-[3-[(4R)-2-azanyl-4-prop-1-ynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
組成式:C20 H16 F N5 O2
SMILES:CC#C[C]1(CCOC(=N1)N)c2cc(NC(=O)c3ccc(cn3)C#N)ccc2F
InChi:InChI=1S/C20H16FN5O2/c1-2-7-20(8-9-28-19(23)26-20)15-10-14(4-5-16(15)21)25-18(27)17-6-3-13(11-22)12-24-17/h3-6,10,12H,8-9H2,1H3,(H2,23,26)(H,25,27)/t20-/m0/s1
定義日:2020-09-24
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:~{N}-[3-[(4~{R})-2-azanyl-4-prop-1-ynyl-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
GWR
GWR
表記:8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione
組成式:C22 H20 Cl2 N4 O4
SMILES:CN1C(=O)N(CCCO)C(=O)c2n(Cc3ccc(Cl)cc3)c(Oc4cccc(Cl)c4)nc12
InChi:InChI=1S/C22H20Cl2N4O4/c1-26-19-18(20(30)27(22(26)31)10-3-11-29)28(13-14-6-8-15(23)9-7-14)21(25-19)32-17-5-2-4-16(24)12-17/h2,4-9,12,29H,3,10-11,13H2,1H3
定義日:2020-09-29
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:8-(3-chloranylphenoxy)-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)purine-2,6-dione
GX0
GX0
表記:1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
組成式:C19 H20 Cl N3
SMILES:Clc1ccc(Cn2c(CN3CCCC3)nc4ccccc24)cc1
InChi:InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2
別名:Clemizole
定義日:2020-09-29
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:1-[(4-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole
GX6
GX6
表記:N-[3-[(9S)-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
組成式:C23 H18 F3 N5 O2
SMILES:CC#C[C]1(N=C(N)OCC12CC(F)(F)C2)c3cc(NC(=O)c4ccc(cn4)C#N)ccc3F
InChi:InChI=1S/C23H18F3N5O2/c1-2-7-23(21(11-22(25,26)12-21)13-33-20(28)31-23)16-8-15(4-5-17(16)24)30-19(32)18-6-3-14(9-27)10-29-18/h3-6,8,10H,11-13H2,1H3,(H2,28,31)(H,30,32)/t23-/m1/s1
定義日:2020-10-01
最終更新日:2021-03-26
公開日:2021-03-31
識別子（ID）:~{N}-[3-[(9~{S})-7-azanyl-2,2-bis(fluoranyl)-9-prop-1-ynyl-6-oxa-8-azaspiro[3.5]non-7-en-9-yl]-4-fluoranyl-phenyl]-5-cyano-pyridine-2-carboxamide
UG1
UG1
表記:5-amino-1-(pyridin-4-yl)-1H-imidazole-4-carboxamide
組成式:C9 H9 N5 O
SMILES:C(c1ncn(c1N)c2ccncc2)(N)=O
InChi:InChI=1S/C9H9N5O/c10-8-7(9(11)15)13-5-14(8)6-1-3-12-4-2-6/h1-5H,10H2,(H2,11,15)
定義日:2020-05-15
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:5-amino-1-(pyridin-4-yl)-1H-imidazole-4-carboxamide
UG4
UG4
表記:5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide
組成式:C9 H9 N5 O
SMILES:c1(cccnc1)n2c(c(nc2)C(N)=O)N
InChi:InChI=1S/C9H9N5O/c10-8-7(9(11)15)13-5-14(8)6-2-1-3-12-4-6/h1-5H,10H2,(H2,11,15)
定義日:2020-05-16
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:5-amino-1-(pyridin-3-yl)-1H-imidazole-4-carboxamide
S2Q
S2Q
表記:3-propan-2-yl-~{N}-[(1~{R})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
組成式:C18 H20 N4 O4 S
SMILES:CC(C)c1noc2ncc(cc12)C(=O)N[CH](C)c3cccc(c3)[S](N)(=O)=O
InChi:InChI=1S/C18H20N4O4S/c1-10(2)16-15-8-13(9-20-18(15)26-22-16)17(23)21-11(3)12-5-4-6-14(7-12)27(19,24)25/h4-11H,1-3H3,(H,21,23)(H2,19,24,25)/t11-/m1/s1
定義日:2020-11-06
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:3-propan-2-yl-~{N}-[(1~{R})-1-(3-sulfamoylphenyl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-carboxamide
S2W
S2W
表記:~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine
組成式:C18 H17 F3 N4
SMILES:C[CH](Nc1nc(C)nc2ccccc12)c3cc(N)cc(c3)C(F)(F)F
InChi:InChI=1S/C18H17F3N4/c1-10(12-7-13(18(19,20)21)9-14(22)8-12)23-17-15-5-3-4-6-16(15)24-11(2)25-17/h3-10H,22H2,1-2H3,(H,23,24,25)/t10-/m1/s1
定義日:2020-11-06
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:~{N}-[(1~{R})-1-[3-azanyl-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-quinazolin-4-amine
S2Z
S2Z
表記:6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
組成式:C19 H21 N3 O2
SMILES:COc1cc2nc(C)nc(N[CH](C)c3ccccc3)c2cc1OC
InChi:InChI=1S/C19H21N3O2/c1-12(14-8-6-5-7-9-14)20-19-15-10-17(23-3)18(24-4)11-16(15)21-13(2)22-19/h5-12H,1-4H3,(H,20,21,22)/t12-/m1/s1
定義日:2020-11-06
最終更新日:2021-03-19
公開日:2021-03-24
識別子（ID）:6,7-dimethoxy-2-methyl-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine

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