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TEK
TEK
表記:~{N}-(1-ethylbenzimidazol-2-yl)ethanamide
組成式:C11 H13 N3 O
SMILES:CCn1c(NC(C)=O)nc2ccccc12
InChi:InChI=1S/C11H13N3O/c1-3-14-10-7-5-4-6-9(10)13-11(14)12-8(2)15/h4-7H,3H2,1-2H3,(H,12,13,15)
定義日:2020-12-21
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:~{N}-(1-ethylbenzimidazol-2-yl)ethanamide
TEZ
TEZ
表記:N-(2,1,3-Benzothiadiazol-5-yl)acetamide
組成式:C8 H7 N3 O S
SMILES:CC(=O)Nc1ccc2nsnc2c1
InChi:InChI=1S/C8H7N3OS/c1-5(12)9-6-2-3-7-8(4-6)11-13-10-7/h2-4H,1H3,(H,9,12)
別名:~{N}-(2,1,3-benzothiadiazol-5-yl)ethanamide
定義日:2020-12-21
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:~{N}-(2,1,3-benzothiadiazol-5-yl)ethanamide
WCD
WCD
表記:(2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
組成式:C18 H29 N3 O7 S
SMILES:C(O)C(C)(C)C(O)C(NCCC(NCCSC1C(N2C(CC2C1)=O)C(O)=O)=O)=O
InChi:InChI=1S/C18H29N3O7S/c1-18(2,9-22)15(25)16(26)20-4-3-12(23)19-5-6-29-11-7-10-8-13(24)21(10)14(11)17(27)28/h10-11,14-15,22,25H,3-9H2,1-2H3,(H,19,23)(H,20,26)(H,27,28)/t10-,11+,14-,15-/m0/s1
別名:(2R)-pantetheinylated carbapenam
定義日:2020-10-12
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:(2R,3R,5R)-3-{[2-({N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
V4Q
V4Q
表記:N-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
組成式:C28 H24 F N7 O2
SMILES:CCOc1ccc(nc1)c2nnc([CH]3C[CH](C3)NC(=O)c4cccc5nccnc45)n2c6ccccc6F
InChi:InChI=1S/C28H24FN7O2/c1-2-38-19-10-11-23(32-16-19)27-35-34-26(36(27)24-9-4-3-7-21(24)29)17-14-18(15-17)33-28(37)20-6-5-8-22-25(20)31-13-12-30-22/h3-13,16-18H,2,14-15H2,1H3,(H,33,37)/t17-,18-
別名:146282356
定義日:2021-04-12
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:~{N}-[3-[5-(5-ethoxypyridin-2-yl)-4-(2-fluorophenyl)-1,2,4-triazol-3-yl]cyclobutyl]quinoxaline-5-carboxamide
V5Q
V5Q
表記:~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide
組成式:C38 H38 N6 O7
SMILES:COc1cc2CCN(CCc3ccc(cc3)n4nnc(n4)c5cc(OC)c(OC)cc5NC(=O)[CH]6CC(=O)c7ccccc7O6)Cc2cc1OC
InChi:InChI=1S/C38H38N6O7/c1-47-32-17-24-14-16-43(22-25(24)18-33(32)48-2)15-13-23-9-11-26(12-10-23)44-41-37(40-42-44)28-19-34(49-3)35(50-4)20-29(28)39-38(46)36-21-30(45)27-7-5-6-8-31(27)51-36/h5-12,17-20,36H,13-16,21-22H2,1-4H3,(H,39,46)/t36-/m1/s1
定義日:2021-04-19
最終更新日:2022-01-07
公開日:2022-01-12
識別子（ID）:~{N}-[2-[2-[4-[2-(6,7-dimethoxy-3,4-dihydro-1~{H}-isoquinolin-2-yl)ethyl]phenyl]-1,2,3,4-tetrazol-5-yl]-4,5-dimethoxy-phenyl]-4-oxidanylidene-2,3-dihydrochromene-2-carboxamide
YCS
YCS
表記:(2~{R})-2-(4-bromanylphenoxy)propanamide
組成式:C9 H10 Br N O2
SMILES:C[CH](Oc1ccc(Br)cc1)C(N)=O
InChi:InChI=1S/C9H10BrNO2/c1-6(9(11)12)13-8-4-2-7(10)3-5-8/h2-6H,1H3,(H2,11,12)/t6-/m1/s1
定義日:2021-02-22
最終更新日:2021-12-31
公開日:2022-01-05
識別子（ID）:(2~{R})-2-(4-bromanylphenoxy)propanamide
YCY
YCY
表記:4-methoxy-~{N}-phenyl-benzenesulfonamide
組成式:C13 H13 N O3 S
SMILES:COc1ccc(cc1)[S](=O)(=O)Nc2ccccc2
InChi:InChI=1S/C13H13NO3S/c1-17-12-7-9-13(10-8-12)18(15,16)14-11-5-3-2-4-6-11/h2-10,14H,1H3
定義日:2021-02-22
最終更新日:2021-12-31
公開日:2022-01-05
識別子（ID）:4-methoxy-~{N}-phenyl-benzenesulfonamide
8NF
8NF
表記:5-amino-2,4-dimethylpyridine
組成式:C7 H10 N2
SMILES:Cc1cc(C)c(N)cn1
InChi:InChI=1S/C7H10N2/c1-5-3-6(2)9-4-7(5)8/h3-4H,8H2,1-2H3
定義日:2021-12-21
最終更新日:2021-12-31
公開日:2022-01-05
識別子（ID）:4,6-dimethylpyridin-3-amine
2TR
2TR
表記:6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide
組成式:C20 H22 Cl F N4 O2
SMILES:CN(C)C(=O)c1c(N)ccc(c1F)c1cnc2NCC3(CCC(O)C3)c2c1Cl
InChi:InChI=1S/C20H22ClFN4O2/c1-26(2)19(28)14-13(23)4-3-11(17(14)22)12-8-24-18-15(16(12)21)20(9-25-18)6-5-10(27)7-20/h3-4,8,10,27H,5-7,9,23H2,1-2H3,(H,24,25)/t10-,20-/m1/s1
定義日:2021-06-30
最終更新日:2021-12-31
公開日:2022-01-05
識別子（ID）:6-amino-3-[(1S,3R)-4'-chloro-3-hydroxy-1',2'-dihydrospiro[cyclopentane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl]-2-fluoro-N,N-dimethylbenzamide
2WI
2WI
表記:6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide
組成式:C19 H19 F N4 O
SMILES:CN(C)C(=O)c1c(N)ccc(c2cnc3N=CC4(CC4)c3c2C)c1F
InChi:InChI=1S/C19H19FN4O/c1-10-12(8-22-17-15(10)19(6-7-19)9-23-17)11-4-5-13(21)14(16(11)20)18(25)24(2)3/h4-5,8-9H,6-7,21H2,1-3H3
定義日:2021-06-30
最終更新日:2021-12-31
公開日:2022-01-05
識別子（ID）:6-amino-2-fluoro-N,N-dimethyl-3-(4'-methylspiro[cyclopropane-1,3'-pyrrolo[2,3-b]pyridin]-5'-yl)benzamide
2YE
2YE
表記:2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
組成式:C16 H16 N4 O
SMILES:CN(C)C(=O)c1cc(ccc1N)c1cc2cc[NH]c2nc1
InChi:InChI=1S/C16H16N4O/c1-20(2)16(21)13-8-10(3-4-14(13)17)12-7-11-5-6-18-15(11)19-9-12/h3-9H,17H2,1-2H3,(H,18,19)
定義日:2021-06-30
最終更新日:2021-12-31
公開日:2022-01-05
識別子（ID）:2-amino-N,N-dimethyl-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
8BN
8BN
表記:Tegoprazan
組成式:C20 H19 F2 N3 O3
SMILES:CN(C)C(=O)c1cc2[nH]c(C)nc2c(O[CH]3CCOc4cc(F)cc(F)c34)c1
InChi:InChI=1S/C20H19F2N3O3/c1-10-23-14-6-11(20(26)25(2)3)7-17(19(14)24-10)28-15-4-5-27-16-9-12(21)8-13(22)18(15)16/h6-9,15H,4-5H2,1-3H3,(H,23,24)/t15-/m0/s1
定義日:2021-12-03
最終更新日:2021-12-31
公開日:2022-01-05
識別子（ID）:7-[[(4~{S})-5,7-bis(fluoranyl)-3,4-dihydro-2~{H}-chromen-4-yl]oxy]-~{N},~{N},2-trimethyl-3~{H}-benzimidazole-5-carboxamide
8BZ
8BZ
表記:N-(2-hydroxyethyl)-N,2-dimethyl-8-[[(4R)-5-methyl-3,4-dihydro-2H-chromen-4-yl]amino]imidazo[1,2-a]pyridine-6-carboxamide
組成式:C22 H26 N4 O3
SMILES:CN(CCO)C(=O)c1cn2cc(C)nc2c(N[CH]3CCOc4cccc(C)c34)c1
InChi:InChI=1S/C22H26N4O3/c1-14-5-4-6-19-20(14)17(7-10-29-19)24-18-11-16(22(28)25(3)8-9-27)13-26-12-15(2)23-21(18)26/h4-6,11-13,17,24,27H,7-10H2,1-3H3/t17-/m1/s1
定義日:2021-12-03
最終更新日:2021-12-31
公開日:2022-01-05
識別子（ID）:~{N}-(2-hydroxyethyl)-~{N},2-dimethyl-8-[[(4~{R})-5-methyl-3,4-dihydro-2~{H}-chromen-4-yl]amino]imidazo[1,2-a]pyridine-6-carboxamide
8CE
8CE
表記:Soraprazan
組成式:C21 H25 N3 O3
SMILES:COCCO[CH]1[CH](O)[CH](Nc2c1ccn3c(C)c(C)nc23)c4ccccc4
InChi:InChI=1S/C21H25N3O3/c1-13-14(2)24-10-9-16-18(21(24)22-13)23-17(15-7-5-4-6-8-15)19(25)20(16)27-12-11-26-3/h4-10,17,19-20,23,25H,11-12H2,1-3H3/t17-,19-,20-/m1/s1
定義日:2021-12-03
最終更新日:2021-12-31
公開日:2022-01-05
識別子（ID）:(7~{R},8~{R},9~{R})-7-(2-methoxyethoxy)-2,3-dimethyl-9-phenyl-7,8,9,10-tetrahydroimidazo[1,2-h][1,7]naphthyridin-8-ol
C5Y
C5Y
表記:5'-O-[(S)-hydroxy(octanoyloxy)phosphoryl]adenosine
組成式:C18 H28 N5 O8 P
SMILES:CCCCCCCC(=O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O
InChi:InChI=1S/C18H28N5O8P/c1-2-3-4-5-6-7-12(24)31-32(27,28)29-8-11-14(25)15(26)18(30-11)23-10-22-13-16(19)20-9-21-17(13)23/h9-11,14-15,18,25-26H,2-8H2,1H3,(H,27,28)(H2,19,20,21)/t11-,14-,15-,18-/m1/s1
定義日:2021-11-19
最終更新日:2021-12-31
公開日:2022-01-05
識別子（ID）:5'-O-[(S)-hydroxy(octanoyloxy)phosphoryl]adenosine
05M
05M
表記:2,3-dimethoxy-5-methyl-6-[10-(triphenyl-$l^{5}-phosphanyl)decyl]cyclohexa-2,5-diene-1,4-dione
組成式:C37 H45 O4 P
SMILES:COC1=C(OC)C(=O)C(=C(C)C1=O)CCCCCCCCCC[PH](c2ccccc2)(c3ccccc3)c4ccccc4
InChi:InChI=1S/C37H45O4P/c1-29-33(35(39)37(41-3)36(40-2)34(29)38)27-19-8-6-4-5-7-9-20-28-42(30-21-13-10-14-22-30,31-23-15-11-16-24-31)32-25-17-12-18-26-32/h10-18,21-26,42H,4-9,19-20,27-28H2,1-3H3
定義日:2021-06-02
最終更新日:2021-12-31
公開日:2022-01-05
識別子（ID）:2,3-dimethoxy-5-methyl-6-[10-(triphenyl-$l^{5}-phosphanyl)decyl]cyclohexa-2,5-diene-1,4-dione
4IX
4IX
表記:(2R,3R,4S,5S,6R)-2-[4-[1-[3-[6-[(Z)-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
組成式:C21 H31 N5 O8
SMILES:OC[CH]1O[CH](OCCCCc2cn(CCCc3ccc(O)c(C=NO)n3)nn2)[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C21H31N5O8/c27-12-17-18(29)19(30)20(31)21(34-17)33-9-2-1-4-14-11-26(25-24-14)8-3-5-13-6-7-16(28)15(23-13)10-22-32/h6-7,10-11,17-21,27-32H,1-5,8-9,12H2/b22-10-/t17-,18-,19+,20-,21-/m1/s1
定義日:2021-07-02
最終更新日:2021-12-24
公開日:2021-12-29
識別子（ID）:(2~{R},3~{R},4~{S},5~{S},6~{R})-2-[4-[1-[3-[6-[(~{Z})-hydroxyiminomethyl]-5-oxidanyl-pyridin-2-yl]propyl]-1,2,3-triazol-4-yl]butoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
5TI
5TI
表記:5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
組成式:C14 H12 N2 O4
SMILES:COc1ccc(C=CC=C2C(=O)NC(=O)NC2=O)cc1
InChi:InChI=1S/C14H12N2O4/c1-20-10-7-5-9(6-8-10)3-2-4-11-12(17)15-14(19)16-13(11)18/h2-8H,1H3,(H2,15,16,17,18,19)
定義日:2021-08-24
最終更新日:2021-12-24
公開日:2021-12-29
識別子（ID）:5-[3-(4-methoxyphenyl)prop-2-enylidene]-1,3-diazinane-2,4,6-trione
1K8
1K8
表記:3-chloranyl-2-piperazin-1-yl-quinoline
組成式:C13 H14 Cl N3
SMILES:Clc1cc2ccccc2nc1N3CCNCC3
InChi:InChI=1S/C13H14ClN3/c14-11-9-10-3-1-2-4-12(10)16-13(11)17-7-5-15-6-8-17/h1-4,9,15H,5-8H2
別名:BDM88855
定義日:2021-06-13
最終更新日:2021-12-24
公開日:2021-12-29
識別子（ID）:3-chloranyl-2-piperazin-1-yl-quinoline
1KE
1KE
表記:1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine
組成式:C9 H11 Cl I N3
SMILES:Clc1cc(I)cnc1N2CCNCC2
InChi:InChI=1S/C9H11ClIN3/c10-8-5-7(11)6-13-9(8)14-3-1-12-2-4-14/h5-6,12H,1-4H2
別名:BDM88832
定義日:2021-06-13
最終更新日:2021-12-24
公開日:2021-12-29
識別子（ID）:1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine
EIJ
EIJ
表記:(2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
組成式:C47 H83 O13 P
SMILES:OP(=O)(OC1C(O)C(O)C(O)C(O)C1O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
InChi:InChI=1S/C47H83O13P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)59-39(38-58-61(55,56)60-47-45(53)43(51)42(50)44(52)46(47)54)37-57-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,28,30,39,42-47,50-54H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,55,56)/b13-11+,19-17+,24-22+,30-28+/t39-,42-,43-,44+,45-,46+,47-/m0/s1
定義日:2021-12-06
最終更新日:2021-12-24
公開日:2021-12-29
識別子（ID）:(2S)-1-{[(S)-hydroxy{[(1s,2R,3R,4R,5S,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-3-(octadecanoyloxy)propan-2-yl (5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoate
7ZQ
7ZQ
表記:3-chloranyl-N-[2-oxidanylidene-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
組成式:C17 H17 Cl N2 O2
SMILES:C[CH](NC(=O)CNC(=O)c1cccc(Cl)c1)c2ccccc2
InChi:InChI=1S/C17H17ClN2O2/c1-12(13-6-3-2-4-7-13)20-16(21)11-19-17(22)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1
定義日:2021-11-08
最終更新日:2021-12-24
公開日:2021-12-29
識別子（ID）:3-chloranyl-~{N}-[2-oxidanylidene-2-[[(1~{S})-1-phenylethyl]amino]ethyl]benzamide
87E
87E
表記:(2S)-2-[[(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2-[[[(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-4-yl]oxypropanoyl]amino]-3-oxidanyl-propanoic acid
組成式:C23 H36 N4 O21 P2
SMILES:C[CH](O[CH]1[CH](O)[CH](CO)O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(C)=O)C(=O)N[CH](CO)C(O)=O
InChi:InChI=1S/C23H36N4O21P2/c1-8(19(35)25-10(5-28)21(36)37)44-18-14(24-9(2)30)22(46-11(6-29)16(18)33)47-50(41,42)48-49(39,40)43-7-12-15(32)17(34)20(45-12)27-4-3-13(31)26-23(27)38/h3-4,8,10-12,14-18,20,22,28-29,32-34H,5-7H2,1-2H3,(H,24,30)(H,25,35)(H,36,37)(H,39,40)(H,41,42)(H,26,31,38)/t8-,10+,11-,12-,14-,15-,16-,17-,18-,20-,22-/m1/s1
別名:Uridine-5'-diphosphate-n-acetylmuramoyl-L-Serine
定義日:2021-11-26
最終更新日:2021-12-24
公開日:2021-12-29
識別子（ID）:(2~{S})-2-[[(2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-4-yl]oxypropanoyl]amino]-3-oxidanyl-propanoic acid
1RI
1RI
表記:3-phenoxy-~{N}-[(~{E})-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
組成式:C22 H16 N4 O3 S
SMILES:O=C(NN=Cc1oc(Sc2ncccn2)cc1)c3cccc(Oc4ccccc4)c3
InChi:InChI=1S/C22H16N4O3S/c27-21(16-6-4-9-18(14-16)28-17-7-2-1-3-8-17)26-25-15-19-10-11-20(29-19)30-22-23-12-5-13-24-22/h1-15H,(H,26,27)/b25-15+
定義日:2021-07-06
最終更新日:2021-12-24
公開日:2021-12-29
識別子（ID）:3-phenoxy-~{N}-[(~{E})-(5-pyrimidin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
1SI
1SI
表記:3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide
組成式:C17 H12 F N3 O2 S
SMILES:Fc1cccc(c1)C(=O)NN=Cc2oc(Sc3ccccn3)cc2
InChi:InChI=1S/C17H12FN3O2S/c18-13-5-3-4-12(10-13)17(22)21-20-11-14-7-8-16(23-14)24-15-6-1-2-9-19-15/h1-11H,(H,21,22)/b20-11+
定義日:2021-07-06
最終更新日:2021-12-24
公開日:2021-12-29
識別子（ID）:3-fluoranyl-~{N}-[(~{E})-(5-pyridin-2-ylsulfanylfuran-2-yl)methylideneamino]benzamide

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件を2024-07-24に公開中

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