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IAS
IAS
表記:BETA-L-ASPARTIC ACID
組成式:C4 H7 N O4
SMILES:O=C(O)CC(N)C(=O)O
InChi:InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
別名:L-aspartic acid
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:L-aspartic acid
IB9
IB9
表記:Beta-tyrosine
組成式:C9 H11 N O3
SMILES:N[CH](CC(O)=O)c1ccc(O)cc1
InChi:InChI=1S/C9H11NO3/c10-8(5-9(12)13)6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
別名:(3S)-3-azanyl-3-(4-hydroxyphenyl)propanoic acid
定義日:2022-03-08
最終更新日:2024-09-27
公開日:2023-01-18
識別子（ID）:(3~{S})-3-azanyl-3-(4-hydroxyphenyl)propanoic acid
IBR
IBR
表記:(2-BROMOETHYL)(2-'FORMYL-4'-AMINOPHENYL) ACETATE
組成式:C11 H12 Br N O3
SMILES:BrCCOC(=O)Cc1c(cc(N)cc1)C=O
InChi:InChI=1S/C11H12BrNO3/c12-3-4-16-11(15)6-8-1-2-10(13)5-9(8)7-14/h1-2,5,7H,3-4,6,13H2
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:2-bromoethyl (4-amino-2-formylphenyl)acetate
IBU
IBU
表記:2-methylpropyl hydrogen carbonate
組成式:C5 H10 O3
SMILES:O=C(O)OCC(C)C
InChi:InChI=1S/C5H10O3/c1-4(2)3-8-5(6)7/h4H,3H2,1-2H3,(H,6,7)
定義日:2008-03-14
最終更新日:2024-09-27
識別子（ID）:2-methylpropyl hydrogen carbonate
IC0
IC0
表記:Fmoc-(S)-2-(4-pentenyl)-glycine
組成式:C7 H13 N O2
SMILES:N[CH](CCCC=C)C(O)=O
InChi:InChI=1S/C7H13NO2/c1-2-3-4-5-6(8)7(9)10/h2,6H,1,3-5,8H2,(H,9,10)/t6-/m0/s1
別名:(2S)-2-azanylhept-6-enoic acid
定義日:2022-03-08
最終更新日:2024-09-27
公開日:2022-05-18
識別子（ID）:(2~{S})-2-azanylhept-6-enoic acid
ICL
ICL
表記:[1-(3-CHLORO-2-FORMYL-PHENYLCARBAMOYL)-2-METHYL-PROPYL]-CARBAMIC ACID TERT-BUTYL ESTER
組成式:C17 H23 Cl N2 O4
SMILES:O=Cc1c(cccc1Cl)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C
InChi:InChI=1S/C17H23ClN2O4/c1-10(2)14(20-16(23)24-17(3,4)5)15(22)19-13-8-6-7-12(18)11(13)9-21/h6-10,14H,1-5H3,(H,19,22)(H,20,23)/t14-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:tert-butyl {(1S)-1-[(3-chloro-2-formylphenyl)carbamoyl]-2-methylpropyl}carbamate
ICU
ICU
表記:METHYL(2-ACETOXY-2-(2-CARBOXY-4-AMINO-PHENYL))ACETATE
組成式:C12 H13 N O6
SMILES:O=C(OC)C(OC(=O)C)c1c(cc(N)cc1)C(=O)O
InChi:InChI=1S/C12H13NO6/c1-6(14)19-10(12(17)18-2)8-4-3-7(13)5-9(8)11(15)16/h3-5,10H,13H2,1-2H3,(H,15,16)/t10-/m1/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:2-[(1R)-1-(acetyloxy)-2-methoxy-2-oxoethyl]-5-aminobenzoic acid
ICY
ICY
表記:S-(2-iodobenzyl)-L-cysteine
組成式:C10 H12 I N O2 S
SMILES:Ic1ccccc1CSCC(C(=O)O)N
InChi:InChI=1S/C10H12INO2S/c11-8-4-2-1-3-7(8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
定義日:2011-02-16
最終更新日:2024-09-27
識別子（ID）:S-(2-iodobenzyl)-L-cysteine
ID1
ID1
表記: Imipenem
組成式:C12 H19 N3 O4 S
SMILES:C[CH](O)[CH](C=O)[CH]1C[CH](SCCN=CN)C(=N1)C(O)=O
InChi:InChI=1S/C12H19N3O4S/c1-7(17)8(5-16)9-4-10(11(15-9)12(18)19)20-3-2-14-6-13/h5-10,17H,2-4H2,1H3,(H2,13,14)(H,18,19)/t7-,8-,9-,10-/m1/s1
定義日:2015-11-14
最終更新日:2024-09-27
公開日:2016-09-21
識別子（ID）:(2~{R},4~{R})-4-[2-[(~{Z})-azanylmethylideneamino]ethylsulfanyl]-2-[(2~{S},3~{R})-3-oxidanyl-1-oxidanylidene-butan-2-yl]-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
IEY
IEY
表記:{5-hydroxy-4-(4-hydroxybenzyl)-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-1H-imidazol-1-yl}acetic acid
組成式:C17 H16 N4 O4
SMILES:O=C(O)Cn2c(O)c(nc2C=Cc1ncnc1)Cc3ccc(O)cc3
InChi:InChI=1S/C17H16N4O4/c22-13-4-1-11(2-5-13)7-14-17(25)21(9-16(23)24)15(20-14)6-3-12-8-18-10-19-12/h1-6,8,10,14,22H,7,9H2,(H,18,19)(H,23,24)/b6-3+/t14-/m0/s1
別名:CHROMOPHORE (HIS-TYR-GLY)
定義日:2005-06-01
最終更新日:2024-09-27
識別子（ID）:{5-hydroxy-4-(4-hydroxybenzyl)-2-[(E)-2-(1H-imidazol-4-yl)ethenyl]-1H-imidazol-1-yl}acetic acid
IF6
IF6
表記:(1R,2S,3R,4S,5S,6R)-7-(8-AZIDOOCTYL)-3,4,5-TRIHYDROXY-
組成式:C15 H29 N4 O6
SMILES:O[CH]1[CH](O)[CH](O)[CH]([CH](NCCCCCCCCN=[N+]=[N-])[CH]1O)C(O)=O
InChi:InChI=1S/C15H28N4O6.H2/c16-19-18-8-6-4-2-1-3-5-7-17-10-9(15(24)25)11(20)13(22)14(23)12(10)21
定義日:2016-03-22
最終更新日:2024-09-27
公開日:2017-04-12
識別子（ID）:(1S,2R,3S,4S,5S,6R)-2-(8-azidooctylamino)-3,4,5,6-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid; hydrogen
IFO
IFO
表記:(3S)-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(Z)-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid
組成式:C23 H24 F2 N2 O7 S
SMILES:CC(C)([CH](NC=C(NC(=O)COc1ccccc1)C=O)C(=O)OCc2ccc(F)cc2F)[S](O)=O
InChi:InChI=1S/C23H24F2N2O7S/c1-23(2,35(31)32)21(22(30)34-13-15-8-9-16(24)10-19(15)25)26-11-17(12-28)27-20(29)14-33-18-6-4-3-5-7-18/h3-12,21,26H,13-14H2,1-2H3,(H,27,29)(H,31,32)/b17-11-/t21-/m0/s1
別名:penicillin derivative (open form)
定義日:2022-03-17
最終更新日:2024-09-27
公開日:2022-06-29
識別子（ID）:(3~{S})-4-[[2,4-bis(fluoranyl)phenyl]methoxy]-2-methyl-4-oxidanylidene-3-[[(~{Z})-3-oxidanylidene-2-(2-phenoxyethanoylamino)prop-1-enyl]amino]butane-2-sulfinic acid
IG7
IG7
表記:[(2~{S})-3-[(2~{S})-3-azanyl-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
組成式:C54 H104 N2 O6 S
SMILES:CCCCCCCCCCCCCCCC(=O)N[CH](CSC[CH](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)C(N)=O
InChi:InChI=1S/C54H104N2O6S/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-51(57)56-50(54(55)60)48-63-47-49(62-53(59)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)46-61-52(58)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H2,55,60)(H,56,57)/t49-,50+/m0/s1
定義日:2022-03-18
最終更新日:2024-09-27
公開日:2022-09-07
識別子（ID）:[(2~{S})-3-[(2~{S})-3-azanyl-2-(hexadecanoylamino)-3-oxidanylidene-propyl]sulfanyl-2-hexadecanoyloxy-propyl] hexadecanoate
IG8
IG8
表記:(3~{R})-3-oxidanyldecanoic acid
組成式:C10 H20 O3
SMILES:CCCCCCC[CH](O)CC(O)=O
InChi:InChI=1S/C10H20O3/c1-2-3-4-5-6-7-9(11)8-10(12)13/h9,11H,2-8H2,1H3,(H,12,13)/t9-/m1/s1
定義日:2023-08-01
最終更新日:2024-09-27
公開日:2024-08-14
識別子（ID）:(3~{R})-3-oxidanyldecanoic acid
IGL
IGL
表記:ALPHA-AMINO-2-INDANACETIC ACID
組成式:C11 H13 N O2
SMILES:O=C(O)C(N)C2Cc1ccccc1C2
InChi:InChI=1S/C11H13NO2/c12-10(11(13)14)9-5-7-3-1-2-4-8(7)6-9/h1-4,9-10H,5-6,12H2,(H,13,14)/t10-/m1/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(2R)-amino(2,3-dihydro-1H-inden-2-yl)ethanoic acid
IGS
IGS
表記:~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide
組成式:C32 H28 F2 N8 O4 S
SMILES:CCC(=O)NCCCOc1n[nH]c2ncc(cc12)c3cn(nn3)c4c(F)ccc(N[S](=O)(=O)c5cccc(c5)c6ccccc6)c4F
InChi:InChI=1S/C32H28F2N8O4S/c1-2-28(43)35-14-7-15-46-32-24-17-22(18-36-31(24)38-39-32)27-19-42(41-37-27)30-25(33)12-13-26(29(30)34)40-47(44,45)23-11-6-10-21(16-23)20-8-4-3-5-9-20/h3-6,8-13,16-19,40H,2,7,14-15H2,1H3,(H,35,43)(H,36,38,39)
定義日:2022-06-30
最終更新日:2024-09-27
公開日:2023-08-09
識別子（ID）:~{N}-[3-[[5-[1-[2,6-bis(fluoranyl)-3-[(3-phenylphenyl)sulfonylamino]phenyl]-1,2,3-triazol-4-yl]-1~{H}-pyrazolo[3,4-b]pyridin-3-yl]oxy]propyl]propanamide
IGV
IGV
表記:~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide
組成式:C33 H28 F2 N8 O4 S
SMILES:CCC(=O)N1CC[CH](C1)Oc2n[nH]c3ncc(cc23)c4cn(nn4)c5c(F)ccc(N[S](=O)(=O)c6cccc(c6)c7ccccc7)c5F
InChi:InChI=1S/C33H28F2N8O4S/c1-2-29(44)42-14-13-23(18-42)47-33-25-16-22(17-36-32(25)38-39-33)28-19-43(41-37-28)31-26(34)11-12-27(30(31)35)40-48(45,46)24-10-6-9-21(15-24)20-7-4-3-5-8-20/h3-12,15-17,19,23,40H,2,13-14,18H2,1H3,(H,36,38,39)/t23-/m0/s1
定義日:2022-06-30
最終更新日:2024-09-27
公開日:2023-08-09
識別子（ID）:~{N}-[2,4-bis(fluoranyl)-3-[4-[3-[(3~{S})-1-propanoylpyrrolidin-3-yl]oxy-1~{H}-pyrazolo[3,4-b]pyridin-5-yl]-1,2,3-triazol-1-yl]phenyl]-3-phenyl-benzenesulfonamide
IH7
IH7
表記:~{N}-[4-[(1~{R})-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-(hydroxymethyl)-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
組成式:C28 H24 Br Cl2 N7 O4
SMILES:C[CH](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c4cc(Br)c(C=O)nc24)ncc1C#N)c5c(Cl)cncc5Cl
InChi:InChI=1S/C28H24BrCl2N7O4/c1-16(26-20(30)12-33-13-21(26)31)42-24-9-25(34-11-17(24)10-32)36-28(40)18-14-38(3-2-37-4-6-41-7-5-37)23-8-19(29)22(15-39)35-27(18)23/h8-9,11-16H,2-7H2,1H3,(H,34,36,40)/t16-/m1/s1
定義日:2022-06-30
最終更新日:2024-09-27
公開日:2022-11-16
識別子（ID）:~{N}-[4-[1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-5-cyano-pyridin-2-yl]-6-bromanyl-5-methanoyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
IHE
IHE
表記:6-(CYCLOHEXYLAMINO)-9-[2-(4-METHYLPIPERAZIN-1-YL)-ETHYL]-9H-PURINE-2-CARBONITRILE
組成式:C19 H28 N8
SMILES:N#Cc2nc1n(cnc1c(n2)NC3CCCCC3)CCN4CCN(CC4)C
InChi:InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
別名:NVP-ABE854
定義日:2004-08-18
最終更新日:2024-09-27
識別子（ID）:6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile
IHI
IHI
表記:9-CYCLOPENTYL-6-[2-(3-IMIDAZOL-1-YL-PROPOXY)-PHENYLAMINO]-9H-PURINE-2-CARBONITRILE
組成式:C23 H24 N8 O
SMILES:N#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCn4ccnc4
InChi:InChI=1S/C23H24N8O/c24-14-20-28-22(21-23(29-20)31(16-26-21)17-6-1-2-7-17)27-18-8-3-4-9-19(18)32-13-5-11-30-12-10-25-15-30/h3-4,8-10,12,15-17H,1-2,5-7,11,13H2,(H,27,28,29)
別名:NVP-ABI491
定義日:2004-08-18
最終更新日:2024-09-27
識別子（ID）:9-cyclopentyl-6-({2-[3-(1H-imidazol-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile
IHJ
IHJ
表記:9-CYCLOPENTYL-6-{2-[3-(4-METHYL-PIPERAZIN-1-YL)-PROPOXY]-PHENYLAMINO}-9H-PURINE-2-CARBONITRILE
組成式:C25 H32 N8 O
SMILES:N#Cc3nc1c(ncn1C2CCCC2)c(n3)Nc5ccccc5OCCCN4CCN(CC4)C
InChi:InChI=1S/C25H32N8O/c1-31-12-14-32(15-13-31)11-6-16-34-21-10-5-4-9-20(21)28-24-23-25(30-22(17-26)29-24)33(18-27-23)19-7-2-3-8-19/h4-5,9-10,18-19H,2-3,6-8,11-16H2,1H3,(H,28,29,30)
別名:NVP-ABJ688
定義日:2004-08-18
最終更新日:2024-09-27
識別子（ID）:9-cyclopentyl-6-({2-[3-(4-methylpiperazin-1-yl)propoxy]phenyl}amino)-9H-purine-2-carbonitrile
II7
II7
表記:cis-3-aminocyclobutane carboxylic acid
組成式:C5 H9 N O2
SMILES:N[CH]1C[CH](C1)C(O)=O
InChi:InChI=1S/C5H9NO2/c6-4-1-3(2-4)5(7)8/h3-4H,1-2,6H2,(H,7,8)/t3-,4+
別名:3-azanylcyclobutane-1-carboxylic acid
定義日:2022-03-21
最終更新日:2024-09-27
公開日:2023-03-22
識別子（ID）:3-azanylcyclobutane-1-carboxylic acid
IIC
IIC
表記:4-IMIDAZOLMETHYLENE-5-IMIDAZOLONE CHROMOPHORE
組成式:C11 H15 N5 O4
SMILES:O=C1C(=NC(N1CC(=O)O)C(N)CO)Cc2cncn2
InChi:InChI=1S/C11H15N5O4/c12-7(4-17)10-15-8(1-6-2-13-5-14-6)11(20)16(10)3-9(18)19/h2,5,7,10,17H,1,3-4,12H2,(H,13,14)(H,18,19)/t7-,10-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:[(2S)-2-[(1R)-1-amino-2-hydroxyethyl]-4-(1H-imidazol-5-ylmethyl)-5-oxo-2,5-dihydro-1H-imidazol-1-yl]acetic acid
IIL
IIL
表記:ISO-ISOLEUCINE
組成式:C6 H13 N O2
SMILES:O=C(O)C(N)C(C)CC
InChi:InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m1/s1
別名:ALLO-ISOLEUCINE
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:L-alloisoleucine
IIQ
IIQ
表記:~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-propyl-pyrrolo[3,2-b]pyridine-3-carboxamide
組成式:C21 H22 N6 O3
SMILES:CCCn1cc(C(=O)Nc2cc(NCCOC)c(cn2)C#N)c3nc(C=O)ccc13
InChi:InChI=1S/C21H22N6O3/c1-3-7-27-12-16(20-18(27)5-4-15(13-28)25-20)21(29)26-19-9-17(23-6-8-30-2)14(10-22)11-24-19/h4-5,9,11-13H,3,6-8H2,1-2H3,(H2,23,24,26,29)
定義日:2022-07-01
最終更新日:2024-09-27
公開日:2022-11-16
識別子（ID）:~{N}-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-1-propyl-pyrrolo[3,2-b]pyridine-3-carboxamide

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