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OPL
OPL
表記:(2R,3R)-2,4,4-trihydroxy-3-methylbutanal
組成式:C5 H10 O4
SMILES:O=CC(O)C(C)C(O)O
InChi:InChI=1S/C5H10O4/c1-3(5(8)9)4(7)2-6/h2-5,7-9H,1H3/t3-,4+/m1/s1
定義日:2012-12-21
最終更新日:2024-09-27
公開日:2013-01-18
識別子（ID）:(2R,3R)-2,4,4-trihydroxy-3-methylbutanal
PIX
PIX
表記:4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
組成式:C19 H19 F3 N2 O3
SMILES:FC(F)(F)c1ccc(nc1)Oc2cccc(c2)CC3CCN(C(=O)O)CC3
InChi:InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)
定義日:2009-02-11
最終更新日:2024-09-27
識別子（ID）:4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid
TKS
TKS
表記:2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
組成式:C27 H40 Cl N3 O5 S
SMILES:C1C(CCCC1)CC(C(NC(C(S)O)CC2C(=O)NCC2)=O)NC(=O)OCC(C)(C)c3cc(Cl)ccc3
InChi:InChI=1S/C27H40ClN3O5S/c1-27(2,19-9-6-10-20(28)15-19)16-36-26(35)31-21(13-17-7-4-3-5-8-17)24(33)30-22(25(34)37)14-18-11-12-29-23(18)32/h6,9-10,15,17-18,21-22,25,34,37H,3-5,7-8,11-14,16H2,1-2H3,(H,29,32)(H,30,33)(H,31,35)/t18-,21-,22-,25+/m0/s1
定義日:2020-03-24
最終更新日:2024-09-27
公開日:2020-09-30
識別子（ID）:2-(3-chlorophenyl)-2-methylpropyl [(2S)-3-cyclohexyl-1-({(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}amino)-1-oxopropan-2-yl]carbamate
N2C
N2C
表記:N,S-DIMETHYLCYSTEINE
組成式:C5 H11 N O2 S
SMILES:O=C(O)C(NC)CSC
InChi:InChI=1S/C5H11NO2S/c1-6-4(3-9-2)5(7)8/h4,6H,3H2,1-2H3,(H,7,8)/t4-/m0/s1
定義日:2004-11-02
最終更新日:2024-09-27
識別子（ID）:N,S-dimethyl-L-cysteine
SRM
SRM
表記:SIROHEME
組成式:C42 H44 Fe N4 O16
SMILES:O=C(O)CCC=6C7=Cc1c(c(c2n1[Fe]84N5C(=CC3=C(CCC(=O)O)C(C(=C2)N34)(C)CC(=O)O)C(C(=C5C=C(C=6CC(=O)O)N78)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O
InChi:InChI=1S/C42H46N4O16.Fe/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:{3,3',3'',3'''-[(8S,13S)-3,8,13,17-tetrakis(carboxymethyl)-8,13-dimethyl-8,13,22,24-tetrahydroporphyrin-2,7,12,18-tetrayl-kappa~4~N~21~,N~22~,N~23~,N~24~]tetrapropanoato(4-)}iron
8YA
8YA
表記:3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
組成式:C23 H23 Cl F N7 O
SMILES:c4cc(C)c(c1c(Cl)cc2c(ncnc2c1F)N3CCN(C(CCN)=O)CC3)c5cnnc45
InChi:InChI=1S/C23H23ClFN7O/c1-13-2-3-17-15(11-29-30-17)19(13)20-16(24)10-14-22(21(20)25)27-12-28-23(14)32-8-6-31(7-9-32)18(33)4-5-26/h2-3,10-12H,4-9,26H2,1H3,(H,29,30)
別名:KRAS(G12C) inhibitor, aziridine form, bound form
定義日:2017-03-20
最終更新日:2024-09-27
公開日:2017-06-28
識別子（ID）:3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
TKV
TKV
表記:N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
組成式:C24 H36 Cl N3 O5 S
SMILES:CC(COC(=O)NC(C(NC(C(S)O)CC1C(=O)NCC1)=O)CC(C)C)(c2cc(Cl)ccc2)C
InChi:InChI=1S/C24H36ClN3O5S/c1-14(2)10-18(21(30)27-19(22(31)34)11-15-8-9-26-20(15)29)28-23(32)33-13-24(3,4)16-6-5-7-17(25)12-16/h5-7,12,14-15,18-19,22,31,34H,8-11,13H2,1-4H3,(H,26,29)(H,27,30)(H,28,32)/t15-,18-,19-,22+/m0/s1
定義日:2020-03-24
最終更新日:2024-09-27
公開日:2020-09-30
識別子（ID）:N~2~-{[2-(3-chlorophenyl)-2-methylpropoxy]carbonyl}-N-{(1R,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-1-sulfanylpropan-2-yl}-L-leucinamide
OPP
OPP
表記:1-[PYRROL-1-YL-2,5-DIONE-METHOXYMETHYL]-PYRROLE-2,5-DIONE
組成式:C10 H8 N2 O5
SMILES:O=C1N(C(=O)C=C1)COCN2C(=O)C=CC2=O
InChi:InChI=1S/C10H8N2O5/c13-7-1-2-8(14)11(7)5-17-6-12-9(15)3-4-10(12)16/h1-4H,5-6H2
定義日:2001-09-06
最終更新日:2024-09-27
識別子（ID）:1,1'-(oxydimethanediyl)bis(1H-pyrrole-2,5-dione)
SRO
SRO
表記:SEROTONIN
組成式:C10 H12 N2 O
SMILES:Oc1cc2c(cc1)ncc2CCN
InChi:InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
別名:3-(2-AMINOETHYL)-1H-INDOL-5-OL
定義日:2007-07-11
最終更新日:2024-09-27
識別子（ID）:3-(2-aminoethyl)-1H-indol-5-ol
N2F
N2F
表記:2-[(4-methylphenyl)sulfonyl]-5-nitrofuran
組成式:C11 H9 N O5 S
SMILES:O=[N+]([O-])c1oc(cc1)S(=O)(=O)c2ccc(cc2)C
InChi:InChI=1S/C11H9NO5S/c1-8-2-4-9(5-3-8)18(15,16)11-7-6-10(17-11)12(13)14/h2-7H,1H3
別名:NSC697923
定義日:2014-02-07
最終更新日:2024-09-27
公開日:2015-05-06
識別子（ID）:2-[(4-methylphenyl)sulfonyl]-5-nitrofuran
8YC
8YC
表記:(2S,5R)-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile
組成式:C14 H20 N4 O2
SMILES:OCC1(CCCC1)NCC(=O)N2[CH](CC[CH]2C#N)C#N
InChi:InChI=1S/C14H20N4O2/c15-7-11-3-4-12(8-16)18(11)13(20)9-17-14(10-19)5-1-2-6-14/h11-12,17,19H,1-6,9-10H2/t11-,12+
定義日:2017-11-08
最終更新日:2024-09-27
公開日:2018-02-21
識別子（ID）:(2~{S},5~{R})-1-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethanoyl]pyrrolidine-2,5-dicarbonitrile
OPR
OPR
表記:(5S)-5-amino-8-carbamimidamido-4-oxooctanoic acid
組成式:C9 H18 N4 O3
SMILES:O=C(C(N)CCCNC(=[N@H])N)CCC(=O)O
InChi:InChI=1S/C9H18N4O3/c10-6(2-1-5-13-9(11)12)7(14)3-4-8(15)16/h6H,1-5,10H2,(H,15,16)(H4,11,12,13)/t6-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(5S)-5-amino-8-carbamimidamido-4-oxooctanoic acid
TKX
TKX
表記:5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
組成式:C13 H8 Br Cl N2 O4
SMILES:O=Cc1ncc(Br)cc1OCc1ccc(Cl)c(c1)[N+]([O-])=O
InChi:InChI=1S/C13H8BrClN2O4/c14-9-4-13(11(6-18)16-5-9)21-7-8-1-2-10(15)12(3-8)17(19)20/h1-6H,7H2
定義日:2022-07-27
最終更新日:2024-09-27
公開日:2023-06-28
識別子（ID）:5-bromo-3-[(4-chloro-3-nitrophenyl)methoxy]pyridine-2-carbaldehyde
PJ3
PJ3
表記:(2~{S})-2-azanyl-3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-4-yl]propanoic acid
組成式:C17 H25 N8 O9 P
SMILES:CN1CN([CH]2O[CH](CO[P](O)(=O)n3cnc(C[CH](N)C(O)=O)c3)[CH](O)[CH]2O)C4=C1C(=O)NC(=N4)N
InChi:InChI=1S/C17H25N8O9P/c1-23-6-25(13-10(23)14(28)22-17(19)21-13)15-12(27)11(26)9(34-15)4-33-35(31,32)24-3-7(20-5-24)2-8(18)16(29)30/h3,5,8-9,11-12,15,26-27H,2,4,6,18H2,1H3,(H,29,30)(H,31,32)(H3,19,21,22,28)/t8-,9+,11+,12+,15+/m0/s1
別名:7GMP capped histidine
定義日:2022-10-04
最終更新日:2024-09-27
公開日:2023-05-03
識別子（ID）:(2~{S})-2-azanyl-3-[1-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1,8-dihydropurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-4-yl]propanoic acid
8YD
8YD
表記:1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
組成式:C23 H22 Cl F N6 O
SMILES:c4c5c(c(c2c(Cl)cc3c(N1CCN(C(CC)=O)CC1)ncnc3c2F)c(C)c4)cnn5
InChi:InChI=1S/C23H22ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,28,29)
別名:KRAS(G12C) inhibitor, acrylamide form, bound form
定義日:2017-03-20
最終更新日:2024-09-27
公開日:2017-06-28
識別子（ID）:1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
OPS
OPS
表記:3-OXO-3-[(3-OXOPROPYL)SULFANYL]PROPANE-1-THIOLATE
組成式:C6 H9 O2 S2
SMILES:O=C(SCCC=O)CC[S-]
InChi:InChI=1S/C6H10O2S2/c7-3-1-5-10-6(8)2-4-9/h3,9H,1-2,4-5H2/p-1
別名:2-(3-OXO-PROPYLSULFANYLCARBONYL)-ETHANETHIOLATE
定義日:2004-05-06
最終更新日:2024-09-27
識別子（ID）:3-oxo-3-[(3-oxopropyl)sulfanyl]propane-1-thiolate
N2H
N2H
表記:(4-azanylbutylamino)methanediol
組成式:C5 H14 N2 O2
SMILES:NCCCCNC(O)O
InChi:InChI=1S/C5H14N2O2/c6-3-1-2-4-7-5(8)9/h5,7-9H,1-4,6H2
別名:N-(dihydroxymethyl)putrescine
定義日:2015-12-31
最終更新日:2024-09-27
公開日:2016-04-20
識別子（ID）:(4-azanylbutylamino)methanediol
SRQ
SRQ
表記:2,2-bis(fluoranyl)ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
組成式:C14 H15 F2 N O3
SMILES:FC(F)COC(=O)CCC(=O)N1CCc2ccccc12
InChi:InChI=1S/C14H15F2NO3/c15-12(16)9-20-14(19)6-5-13(18)17-8-7-10-3-1-2-4-11(10)17/h1-4,12H,5-9H2
定義日:2020-11-30
最終更新日:2024-09-27
公開日:2021-08-04
識別子（ID）:2,2-bis(fluoranyl)ethyl 4-(2,3-dihydroindol-1-yl)-4-oxidanylidene-butanoate
PJ5
PJ5
表記:(1~{S},2~{S},3~{S},4~{S})-4-(hydroxymethyl)cyclopentane-1,2,3-triol
組成式:C6 H12 O4
SMILES:OC[CH]1C[CH](O)[CH](O)[CH]1O
InChi:InChI=1S/C6H12O4/c7-2-3-1-4(8)6(10)5(3)9/h3-10H,1-2H2/t3-,4-,5-,6-/m0/s1
定義日:2020-04-20
最終更新日:2024-09-27
公開日:2021-01-27
識別子（ID）:(1~{S},2~{S},3~{S},4~{S})-4-(hydroxymethyl)cyclopentane-1,2,3-triol
PJ7
PJ7
表記:4-aminofuran-2-carboxylic acid
組成式:C5 H5 N O3
SMILES:O=C(O)c1occ(N)c1
InChi:InChI=1S/C5H5NO3/c6-3-1-4(5(7)8)9-2-3/h1-2H,6H2,(H,7,8)
定義日:2010-10-20
最終更新日:2024-09-27
識別子（ID）:4-aminofuran-2-carboxylic acid
PJA
PJA
表記:4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid
組成式:C18 H14 O8
SMILES:O=C(O)c1c2Oc3c(C(=O)Oc2c(c(OC)c1)C)c(cc(O)c3C=O)C
InChi:InChI=1S/C18H14O8/c1-7-4-11(20)10(6-19)15-13(7)18(23)26-14-8(2)12(24-3)5-9(17(21)22)16(14)25-15/h4-6,20H,1-3H3,(H,21,22)
別名:Psoromic acid
定義日:2012-05-08
最終更新日:2024-09-27
識別子（ID）:4-formyl-3-hydroxy-8-methoxy-1,9-dimethyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepine-6-carboxylic acid
N2P
N2P
表記:PENTANE-1,5-DIAMINE
組成式:C5 H14 N2
SMILES:NCCCCCN
InChi:InChI=1S/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
定義日:2002-05-23
最終更新日:2024-09-27
識別子（ID）:pentane-1,5-diamine
N2Q
N2Q
表記:(5P)-5-(5-methylfuran-2-yl)-1H-pyrazole
組成式:C8 H8 N2 O
SMILES:Cc1ccc(o1)c1[NH]ncc1
InChi:InChI=1S/C8H8N2O/c1-6-2-3-8(11-6)7-4-5-9-10-7/h2-5H,1H3,(H,9,10)
定義日:2022-03-23
最終更新日:2024-09-27
公開日:2022-03-30
識別子（ID）:(5P)-5-(5-methylfuran-2-yl)-1H-pyrazole
OQ2
OQ2
表記:~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
組成式:C33 H40 F3 N7 O3
SMILES:CCN1CCN(CC1)Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc(N[CH]5CCN(C5)C(=O)CC)n4)c3)cc2C(F)(F)F
InChi:InChI=1S/C33H40F3N7O3/c1-4-30(44)43-13-11-26(21-43)39-32-37-12-10-29(40-32)46-28-18-23(7-6-22(28)3)31(45)38-25-9-8-24(27(19-25)33(34,35)36)20-42-16-14-41(5-2)15-17-42/h6-10,12,18-19,26H,4-5,11,13-17,20-21H2,1-3H3,(H,38,45)(H,37,39,40)/t26-/m1/s1
定義日:2020-03-27
最終更新日:2024-09-27
公開日:2020-08-12
識別子（ID）:~{N}-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[2-[[(3~{R})-1-propanoylpyrrolidin-3-yl]amino]pyrimidin-4-yl]oxy-benzamide
PJE
PJE
表記:(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid
組成式:C9 H14 N2 O3
SMILES:N[CH](C[CH]1CCNC1=O)C=CC(O)=O
InChi:InChI=1S/C9H14N2O3/c10-7(1-2-8(12)13)5-6-3-4-11-9(6)14/h1-2,6-7H,3-5,10H2,(H,11,14)(H,12,13)/b2-1+/t6-,7+/m0/s1
定義日:2015-11-24
最終更新日:2024-09-27
公開日:2015-12-02
識別子（ID）:(E,4S)-4-azanyl-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoic acid

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