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X3I
X3I
表記:(5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)
組成式:C28 H43 F O2
SMILES:FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OCC#C
InChi:InChI=1S/C28H43FO2/c1-5-16-31-22-12-14-27(3)20(17-22)7-9-23-25-11-10-24(19(2)6-8-21(30)18-29)28(25,4)15-13-26(23)27/h1,19-20,22-26H,6-18H2,2-4H3/t19-,20-,22-,23+,24-,25+,26+,27+,28-/m1/s1
定義日:2022-10-26
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:(5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)
UHC
UHC
表記:~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneoctanethioate
組成式:C19 H35 N2 O9 P S
SMILES:CCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:InChI=1S/C19H35N2O9PS/c1-4-5-6-7-14(22)12-16(24)32-11-10-20-15(23)8-9-21-18(26)17(25)19(2,3)13-30-31(27,28)29/h17,25H,4-13H2,1-3H3,(H,20,23)(H,21,26)(H2,27,28,29)/t17-/m1/s1
定義日:2023-06-02
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:~{S}-[2-[3-[[(2~{S})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] 3-oxidanylideneoctanethioate
VRK
VRK
表記:(1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol
組成式:C20 H27 N O3
SMILES:NC[CH]1O[CH](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4
InChi:InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11-,12+,13-,17-,18-,20-/m1/s1
定義日:2023-08-09
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:(1~{S},3~{R})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol
ZNQ
ZNQ
表記:(1R,2S,3S,4R,5S,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
組成式:C6 H16 O18 P4
SMILES:OP(=O)(O)OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O
InChi:InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2-,3+,4+,5-,6-/m0/s1
別名:scyllo-L-(1,2,3,4)-IP4
定義日:2023-06-29
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:(1R,2S,3S,4R,5S,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)]
JJ9
JJ9
表記:N-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide
組成式:C15 H15 N3 O3 S
SMILES:CC(=O)NCCNC(=O)c1ccc(cc1)c2scc(C=O)n2
InChi:InChI=1S/C15H15N3O3S/c1-10(20)16-6-7-17-14(21)11-2-4-12(5-3-11)15-18-13(8-19)9-22-15/h2-5,8-9H,6-7H2,1H3,(H,16,20)(H,17,21)
定義日:2022-08-18
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:~{N}-(2-acetamidoethyl)-4-(4-methanoyl-1,3-thiazol-2-yl)benzamide
KZU
KZU
表記:2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide
組成式:C24 H27 N7 O3 S2
SMILES:COCCn1cc(COc2cccc(Cc3sc(NC(=O)CSc4nc(C)cc(C)n4)nc3)c2)nn1
InChi:InChI=1S/C24H27N7O3S2/c1-16-9-17(2)27-24(26-16)35-15-22(32)28-23-25-12-21(36-23)11-18-5-4-6-20(10-18)34-14-19-13-31(30-29-19)7-8-33-3/h4-6,9-10,12-13H,7-8,11,14-15H2,1-3H3,(H,25,28,32)
別名:triazole-based sirtuin-rearranging ligand (SirReal)
定義日:2022-06-08
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-~{N}-[5-[[3-[[1-(2-methoxyethyl)-1,2,3-triazol-4-yl]methoxy]phenyl]methyl]-1,3-thiazol-2-yl]ethanamide
LE6
LE6
表記:(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
組成式:C21 H25 Cl O6
SMILES:CCOc1ccc(Cc2cc(ccc2Cl)[CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)cc1
InChi:InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1
別名:Dapagliflozin
定義日:2022-11-18
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
LFL
LFL
表記:(2S,3R,4R,5S,6R)-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyl-oxane-3,4,5-triol
組成式:C21 H25 Cl O5 S
SMILES:CCOc1ccc(Cc2cc(ccc2Cl)[CH]3O[CH](SC)[CH](O)[CH](O)[CH]3O)cc1
InChi:InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
別名:Sotagliflozin
定義日:2022-11-18
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:(2~{S},3~{R},4~{R},5~{S},6~{R})-2-[4-chloranyl-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyl-oxane-3,4,5-triol
67I
67I
表記:(2S)-2-azanyl-3-[5,7-bis(bromanyl)-1H-indol-3-yl]propanoic acid
組成式:C11 H10 Br2 N2 O2
SMILES:N[CH](Cc1c[nH]c2c(Br)cc(Br)cc12)C(O)=O
InChi:InChI=1S/C11H10Br2N2O2/c12-6-2-7-5(1-9(14)11(16)17)4-15-10(7)8(13)3-6/h2-4,9,15H,1,14H2,(H,16,17)/t9-/m0/s1
定義日:2023-01-12
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:(2~{S})-2-azanyl-3-[5,7-bis(bromanyl)-1~{H}-indol-3-yl]propanoic acid
QMU
QMU
表記:Bretazenil
組成式:C19 H20 Br N3 O3
SMILES:CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[CH]4c12
InChi:InChI=1S/C19H20BrN3O3/c1-19(2,3)26-18(25)15-16-13-8-5-9-22(13)17(24)14-11(20)6-4-7-12(14)23(16)10-21-15/h4,6-7,10,13H,5,8-9H2,1-3H3/t13-/m0/s1
別名:~{tert}-butyl (7~{S})-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
定義日:2022-11-09
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:~{tert}-butyl (7~{S})-14-bromanyl-12-oxidanylidene-2,4,11-triazatetracyclo[11.4.0.0^{2,6}.0^{7,11}]heptadeca-1(17),3,5,13,15-pentaene-5-carboxylate
QQS
QQS
表記:2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
組成式:C31 H49 N5 O2
SMILES:COc1cc2c(cc1OCCCN3CCCC3)nc(nc2N(C)C4CCN(CC4)C(C)C)C5CCCCC5
InChi:InChI=1S/C31H49N5O2/c1-23(2)36-18-13-25(14-19-36)34(3)31-26-21-28(37-4)29(38-20-10-17-35-15-8-9-16-35)22-27(26)32-30(33-31)24-11-6-5-7-12-24/h21-25H,5-20H2,1-4H3
定義日:2022-11-11
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:2-cyclohexyl-6-methoxy-~{N}-methyl-~{N}-(1-propan-2-ylpiperidin-4-yl)-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-amine
QXO
QXO
表記:2-(6-fluoranylindol-1-yl)ethanoic acid
組成式:C10 H8 F N O2
SMILES:OC(=O)Cn1ccc2ccc(F)cc12
InChi:InChI=1S/C10H8FNO2/c11-8-2-1-7-3-4-12(6-10(13)14)9(7)5-8/h1-5H,6H2,(H,13,14)
別名:2-(6-fluoro-1H-indol-1-yl)acetic acid
定義日:2022-11-16
最終更新日:2023-11-10
公開日:2023-11-15
識別子（ID）:2-(6-fluoranylindol-1-yl)ethanoic acid
E5I
E5I
表記:(1Z,3E,5S,8R,9S,10S,11R,13R,15R,16S,18Z,24S,25S)-11-ethyl-2,24-dihydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.09,13.08,15.05,16]octacosa-1(2),3,18-triene-7,20,27,28-tetraone
組成式:C29 H38 N2 O6
SMILES:CC[CH]1C[CH]2C[CH]3[CH]4CC=CC(=O)NCC[CH](O)[CH]5NC(=O)C(=C(O)C=C[CH]4CC(=O)[CH]3[CH]2[CH]1C)C5=O
InChi:InChI=1S/C29H38N2O6/c1-3-15-11-17-12-19-18-5-4-6-23(35)30-10-9-21(33)27-28(36)26(29(37)31-27)20(32)8-7-16(18)13-22(34)25(19)24(17)14(15)2/h4,6-8,14-19,21,24-25,27,32-33H,3,5,9-13H2,1-2H3,(H,30,35)(H,31,37)/b6-4-,8-7+,26-20-/t14-,15+,16+,17+,18-,19+,21-,24+,25-,27-/m0/s1
別名:10-Epi-maltophilin
定義日:2023-06-14
最終更新日:2023-11-10
公開日:2023-11-15
EIA
EIA
表記:(1Z,3E,5S,7R,8R,10R,11R,12S,15R,16S,18Z,25S)-11-ethyl-2-hydroxy-10-methyl-21,26-diazapentacyclo[23.2.1.05,16.07,15.08,12]octacosa-1(2),3,13,18-tetraene-20,27,28-trione
組成式:C29 H38 N2 O4
SMILES:CC[CH]1[CH](C)C[CH]2[CH]3C[CH]4C=CC(=C5C(=O)N[CH](CCCNC(=O)C=CC[CH]4[CH]3C=C[CH]12)C5=O)O
InChi:InChI=1S/C29H38N2O4/c1-3-18-16(2)14-22-20(18)10-11-21-19-6-4-8-26(33)30-13-5-7-24-28(34)27(29(35)31-24)25(32)12-9-17(19)15-23(21)22/h4,8-12,16-24,32H,3,5-7,13-15H2,1-2H3,(H,30,33)(H,31,35)/b8-4-,12-9+,27-25-/t16-,17-,18-,19+,20+,21-,22+,23+,24+/m1/s1
別名:ikarugamycin
定義日:2023-06-14
最終更新日:2023-11-10
公開日:2023-11-15
EIU
EIU
表記:(1Z,3E,5E,7S,8R,10S,11R,13R,15R,16E,18E,25S)-11-ethyl-2,7-dihydroxy-10-methyl-21,26-diazatetracyclo[23.2.1.09,13.08,15]octacosa-1(2),3,5,16,18-pentaene-20,27,28-trione
組成式:C29 H40 N2 O5
SMILES:CC[CH]1C[CH]2C[CH]3CC=CCC(=O)NCCC[CH]4NC(=O)C(=C(O)C=CC=C[CH](O)[CH]3[CH]2[CH]1C)C4=O
InChi:InChI=1S/C29H40N2O5/c1-3-18-15-20-16-19-9-4-7-13-24(34)30-14-8-10-21-28(35)27(29(36)31-21)23(33)12-6-5-11-22(32)26(19)25(20)17(18)2/h4-7,11-12,17-22,25-26,32-33H,3,8-10,13-16H2,1-2H3,(H,30,34)(H,31,36)/b7-4+,11-5+,12-6+,27-23-/t17-,18+,19-,20+,21-,22-,25+,26-/m0/s1
定義日:2023-06-15
最終更新日:2023-11-10
公開日:2023-11-15
F7Z
F7Z
表記:(1Z,3E,5S,7R,8R,10R,11R,12S,13R,15S,16R,17S,19Z,26S)-11-ethyl-2-hydroxy-10-methyl-22,27-diaza-14 oxahexacyclo[24.2.1.05,17.07,16.013,15.08,12]nonacosa-1(2),3,19-triene-21,28,29-trione
組成式:C29 H38 N2 O5
SMILES:CC[CH]1[CH](C)C[CH]2[CH]3C[CH]4C=CC(=C5C(=O)N[CH](CCCNC(=O)C=CC[CH]4[CH]3[CH]6O[CH]6[CH]12)C5=O)O
InChi:InChI=1S/C29H38N2O5/c1-3-16-14(2)12-18-19-13-15-9-10-21(32)25-26(34)20(31-29(25)35)7-5-11-30-22(33)8-4-6-17(15)24(19)28-27(36-28)23(16)18/h4,8-10,14-20,23-24,27-28,32H,3,5-7,11-13H2,1-2H3,(H,30,33)(H,31,35)/b8-4-,10-9+,25-21-/t14-,15-,16-,17+,18-,19-,20+,23+,24-,27-,28+/m1/s1
別名:epoxyikarugamycin
定義日:2023-06-29
最終更新日:2023-11-10
公開日:2023-11-15
XY9
XY9
表記:2,3,4-tri-O-sulfo-beta-D-xylopyranose
組成式:C5 H10 O14 S3
SMILES:OC1OCC(OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O
InChi:InChI=1S/C5H10O14S3/c6-5-4(19-22(13,14)15)3(18-21(10,11)12)2(1-16-5)17-20(7,8)9/h2-6H,1H2,(H,7,8,9)(H,10,11,12)(H,13,14,15)/t2-,3+,4-,5-/m1/s1
定義日:2022-08-09
最終更新日:2023-11-06
公開日:2023-07-12
識別子（ID）:2,3,4-tri-O-sulfo-beta-D-xylopyranose
UXQ
UXQ
表記:(2S)-2-azanyl-3-[4-[(2-chloranylethanoylamino)methyl]phenyl]propanoic acid
組成式:C12 H15 Cl N2 O3
SMILES:N[CH](Cc1ccc(CNC(=O)CCl)cc1)C(O)=O
InChi:InChI=1S/C12H15ClN2O3/c13-6-11(16)15-7-9-3-1-8(2-4-9)5-10(14)12(17)18/h1-4,10H,5-7,14H2,(H,15,16)(H,17,18)/t10-/m0/s1
定義日:2021-03-26
最終更新日:2023-11-03
公開日:2021-10-13
識別子（ID）:(2~{S})-2-azanyl-3-[4-[(2-chloranylethanoylamino)methyl]phenyl]propanoic acid
WRP
WRP
表記:(betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
組成式:C16 H22 N2 O4
SMILES:O=C(O)C(N)C(O)c2c1ccccc1n(c2)C(C)(C)C(O)C
InChi:InChI=1S/C16H22N2O4/c1-9(19)16(2,3)18-8-11(14(20)13(17)15(21)22)10-6-4-5-7-12(10)18/h4-9,13-14,19-20H,17H2,1-3H3,(H,21,22)/t9-,13+,14-/m1/s1
定義日:2013-06-20
最終更新日:2023-11-03
公開日:2013-09-18
識別子（ID）:(betaR)-beta-hydroxy-1-[(3R)-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan
TRF
TRF
表記:N1-FORMYL-TRYPTOPHAN
組成式:C12 H12 N2 O3
SMILES:O=C(O)C(N)Cc2c1ccccc1n(c2)C=O
InChi:InChI=1S/C12H12N2O3/c13-10(12(16)17)5-8-6-14(7-15)11-4-2-1-3-9(8)11/h1-4,6-7,10H,5,13H2,(H,16,17)/t10-/m0/s1
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:1-formyl-L-tryptophan
Z3E
Z3E
表記:O-benzyl-L-threonine
組成式:C11 H15 N O3
SMILES:O=C(O)C(N)C(OCc1ccccc1)C
InChi:InChI=1S/C11H15NO3/c1-8(10(12)11(13)14)15-7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)/t8-,10+/m1/s1
定義日:2010-10-27
最終更新日:2023-11-03
識別子（ID）:O-benzyl-L-threonine
TRN
TRN
表記:NZ2-TRYPTOPHAN
組成式:C10 H11 N3 O2
SMILES:O=C(O)C(N)Cc2c1cccnc1nc2
InChi:InChI=1S/C10H11N3O2/c11-8(10(14)15)4-6-5-13-9-7(6)2-1-3-12-9/h1-3,5,8H,4,11H2,(H,12,13)(H,14,15)/t8-/m0/s1
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-L-alanine
TRO
TRO
表記:2-HYDROXY-TRYPTOPHAN
組成式:C11 H12 N2 O3
SMILES:O=C(O)C(N)Cc2c1ccccc1nc2O
InChi:InChI=1S/C11H12N2O3/c12-8(11(15)16)5-7-6-3-1-2-4-9(6)13-10(7)14/h1-4,8,13-14H,5,12H2,(H,15,16)/t8-/m0/s1
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:2-hydroxy-L-tryptophan
TRP
TRP
表記:TRYPTOPHAN
組成式:C11 H12 N2 O2
SMILES:O=C(O)C(N)Cc2c1ccccc1nc2
InChi:InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:L-tryptophan
TRQ
TRQ
表記:2-AMINO-3-(6,7-DIOXO-6,7-DIHYDRO-1H-INDOL-3-YL)-PROPIONIC ACID
組成式:C11 H10 N2 O4
SMILES:O=C(O)C(N)Cc2c1C=CC(=O)C(=O)c1nc2
InChi:InChI=1S/C11H10N2O4/c12-7(11(16)17)3-5-4-13-9-6(5)1-2-8(14)10(9)15/h1-2,4,7,13H,3,12H2,(H,16,17)/t7-/m0/s1
定義日:1999-07-08
最終更新日:2023-11-03
識別子（ID）:3-(6,7-dioxo-6,7-dihydro-1H-indol-3-yl)-L-alanine

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