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P6S
P6S
表記:benzyl hydrogen carbonate
組成式:C8 H8 O3
SMILES:C(OC(=O)O)c1ccccc1
InChi:InChI=1S/C8H8O3/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
定義日:2019-08-02
最終更新日:2024-09-27
公開日:2020-02-05
識別子（ID）:benzyl hydrogen carbonate
QFG
QFG
表記:{(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
組成式:C16 H16 N4 O4
SMILES:O=C1C(N=C(C(=[N@H])CCC(=O)N)N1CC(=O)O)=C/c2ccccc2
InChi:InChI=1S/C16H16N4O4/c17-11(6-7-13(18)21)15-19-12(8-10-4-2-1-3-5-10)16(24)20(15)9-14(22)23/h1-5,8,17H,6-7,9H2,(H2,18,21)(H,22,23)/b12-8+,17-11+
別名:CHROMOPHORE (GLN-PHE-GLY)
定義日:2011-10-13
最終更新日:2024-09-27
識別子（ID）:{(4E)-2-[(1E)-4-amino-4-oxobutanimidoyl]-4-benzylidene-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
U2M
U2M
表記:(2S)-2-amino-7-sulfanylheptanoic acid
組成式:C7 H15 N O2 S
SMILES:NC(C(O)=O)CCCCCS
InChi:InChI=1S/C7H15NO2S/c8-6(7(9)10)4-2-1-3-5-11/h6,11H,1-5,8H2,(H,9,10)/t6-/m0/s1
定義日:2020-04-09
最終更新日:2024-09-27
公開日:2021-04-21
識別子（ID）:(2S)-2-amino-7-sulfanylheptanoic acid
LXD
LXD
表記:(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
組成式:C30 H37 N9 O2 S
SMILES:C[CH]1CN(C)CCN1c2cc(cc(n2)c3noc(n3)[C]4(C)CCCc5sc(N)c(C#N)c45)N6CCN(CC6)C(=O)C=C
InChi:InChI=1S/C30H37N9O2S/c1-5-25(40)38-12-10-37(11-13-38)20-15-22(33-24(16-20)39-14-9-36(4)18-19(39)2)28-34-29(41-35-28)30(3)8-6-7-23-26(30)21(17-31)27(32)42-23/h5,15-16,19H,1,6-14,18,32H2,2-4H3/t19-,30-/m0/s1
定義日:2022-07-18
最終更新日:2024-09-27
公開日:2022-11-09
識別子（ID）:(4~{S})-2-azanyl-4-[3-[6-[(2~{S})-2,4-dimethylpiperazin-1-yl]-4-(4-prop-2-enoylpiperazin-1-yl)pyridin-2-yl]-1,2,4-oxadiazol-5-yl]-4-methyl-6,7-dihydro-5~{H}-1-benzothiophene-3-carbonitrile
T8S
T8S
表記:1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
組成式:C12 H22 N2 O2
SMILES:N1(CCC(C(N(C(C)C)C)=O)CC1)C(=O)C
InChi:InChI=1S/C12H22N2O2/c1-9(2)13(4)12(16)11-5-7-14(8-6-11)10(3)15/h9,11H,5-8H2,1-4H3
定義日:2020-03-16
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide
R7D
R7D
表記:N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide
組成式:C18 H18 F3 N3 O3 S
SMILES:SCC(C(NCc1ncccc1)=O)NC(C(c2ccc(cc2)C(F)(F)F)O)=O
InChi:InChI=1S/C18H18F3N3O3S/c19-18(20,21)12-6-4-11(5-7-12)15(25)17(27)24-14(10-28)16(26)23-9-13-3-1-2-8-22-13/h1-8,14-15,25,28H,9-10H2,(H,23,26)(H,24,27)/t14-,15+/m0/s1
定義日:2020-02-04
最終更新日:2024-09-27
公開日:2020-08-05
識別子（ID）:N~2~-{(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-N-[(pyridin-2-yl)methyl]-L-cysteinamide
OCP
OCP
表記:OCTYL-PHOSPHINIC ACID 1,2-BIS-OCTYLCARBAMOYLOXY-ETHYL ESTER
組成式:C29 H59 N2 O7 P
SMILES:O=P(O)(OCC(OC(=O)NCCCCCCCC)COC(=O)NCCCCCCCC)CCCCCCCC
InChi:InChI=1S/C29H59N2O7P/c1-4-7-10-13-16-19-22-30-28(32)36-25-27(38-29(33)31-23-20-17-14-11-8-5-2)26-37-39(34,35)24-21-18-15-12-9-6-3/h27H,4-26H2,1-3H3,(H,30,32)(H,31,33)(H,34,35)/t27-/m1/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:(2R)-2,3-bis[(octylcarbamoyl)oxy]propyl hydrogen (S)-octylphosphonate
LXE
LXE
表記:[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]azanium
組成式:C6 H14 N O3
SMILES:[NH3+][CH]1C[CH](O)[CH](O)[CH]1CO
InChi:InChI=1S/C6H13NO3/c7-4-1-5(9)6(10)3(4)2-8/h3-6,8-10H,1-2,7H2/p+1/t3-,4+,5+,6+/m1/s1
定義日:2019-09-27
最終更新日:2024-09-27
公開日:2020-02-26
識別子（ID）:[(1~{S},2~{S},3~{S},4~{S})-2-(hydroxymethyl)-3,4-bis(oxidanyl)cyclopentyl]azanium
MQ2
MQ2
表記:~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
組成式:C25 H32 Br N3 O2
SMILES:CCC(CC)(C=O)C(=O)Nc1cccc(CN2CCN(CC2)Cc3ccc(Br)cc3)c1
InChi:InChI=1S/C25H32BrN3O2/c1-3-25(4-2,19-30)24(31)27-23-7-5-6-21(16-23)18-29-14-12-28(13-15-29)17-20-8-10-22(26)11-9-20/h5-11,16,19H,3-4,12-15,17-18H2,1-2H3,(H,27,31)
定義日:2019-10-19
最終更新日:2024-09-27
公開日:2021-07-14
識別子（ID）:~{N}-[3-[[4-[(4-bromophenyl)methyl]piperazin-1-yl]methyl]phenyl]-2-ethyl-2-methanoyl-butanamide
OCQ
OCQ
表記:(3S)-3-[(2S)-2-AMINO-4-HYDROXY-3-OXOBUTYL]PYRROLIDIN-2-ONE
組成式:C8 H14 N2 O3
SMILES:O=C1NCCC1CC(N)C(=O)CO
InChi:InChI=1S/C8H14N2O3/c9-6(7(12)4-11)3-5-1-2-10-8(5)13/h5-6,11H,1-4,9H2,(H,10,13)/t5-,6-/m0/s1
定義日:2007-06-07
最終更新日:2024-09-27
識別子（ID）:(3S)-3-[(2S)-2-amino-4-hydroxy-3-oxobutyl]pyrrolidin-2-one
LXF
LXF
表記:N-{4-[(2-phenylethyl)sulfamoyl]-1,3-benzothiazol-2-yl}acetamide
組成式:C17 H17 N3 O3 S2
SMILES:O=S(=O)(NCCc1ccccc1)c1cccc2sc(nc12)NC(C)=O
InChi:InChI=1S/C17H17N3O3S2/c1-12(21)19-17-20-16-14(24-17)8-5-9-15(16)25(22,23)18-11-10-13-6-3-2-4-7-13/h2-9,18H,10-11H2,1H3,(H,19,20,21)
定義日:2023-08-15
最終更新日:2024-09-27
公開日:2023-11-08
識別子（ID）:N-{4-[(2-phenylethyl)sulfamoyl]-1,3-benzothiazol-2-yl}acetamide
1QQ
1QQ
表記:(3S)-3-methyl-2-oxopentanoic acid
組成式:C6 H10 O3
SMILES:O=C(C(=O)O)C(C)CC
InChi:InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)/t4-/m0/s1
定義日:2011-03-25
最終更新日:2024-09-27
識別子（ID）:(3S)-3-methyl-2-oxopentanoic acid
OCR
OCR
表記:(5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid
組成式:C20 H30 O3
SMILES:O=C(C=CC=C/C/C=C/C/C=C/CCCC(=O)O)CCCCC
InChi:InChI=1S/C20H30O3/c1-2-3-13-16-19(21)17-14-11-9-7-5-4-6-8-10-12-15-18-20(22)23/h4-5,8-11,14,17H,2-3,6-7,12-13,15-16,18H2,1H3,(H,22,23)/b5-4+,10-8+,11-9-,17-14+
別名:15-oxo-eicosatetraenoic acid
定義日:2008-03-17
最終更新日:2024-09-27
識別子（ID）:(5E,8E,11Z,13E)-15-oxoicosa-5,8,11,13-tetraenoic acid
8LR
8LR
表記:2-hydroxyethyl alpha-D-mannopyranoside
組成式:C8 H16 O7
SMILES:O(CCO)C1OC(C(O)C(O)C1O)CO
InChi:InChI=1S/C8H16O7/c9-1-2-14-8-7(13)6(12)5(11)4(3-10)15-8/h4-13H,1-3H2/t4-,5-,6+,7+,8+/m1/s1
別名:2-hydroxyethyl alpha-D-mannoside
定義日:2014-04-22
最終更新日:2024-09-27
公開日:2015-04-22
識別子（ID）:2-hydroxyethyl alpha-D-mannopyranoside
L3O
L3O
表記:(2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid
組成式:C7 H15 N O3
SMILES:O=C(O)C(O)C(N)CC(C)C
InChi:InChI=1S/C7H15NO3/c1-4(2)3-5(8)6(9)7(10)11/h4-6,9H,3,8H2,1-2H3,(H,10,11)/t5-,6-/m0/s1
定義日:2009-05-03
最終更新日:2024-09-27
識別子（ID）:(2S,3S)-3-amino-2-hydroxy-5-methylhexanoic acid
MQ4
MQ4
表記:(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid
組成式:C9 H10 F3 N O3
SMILES:C(C(C=O)C=1CC(CC=1N)C(=O)O)(F)(F)F
InChi:InChI=1S/C9H10F3NO3/c10-9(11,12)6(3-14)5-1-4(8(15)16)2-7(5)13/h3-4,6H,1-2,13H2,(H,15,16)/t4-,6+/m0/s1
定義日:2019-04-10
最終更新日:2024-09-27
公開日:2019-09-18
識別子（ID）:(1S)-3-amino-4-[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl]cyclopent-3-ene-1-carboxylic acid
R7G
R7G
表記:1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6 -dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid
組成式:C27 H28 N8 O12 S
SMILES:O=C1N(C(c2c1cc(c(c2)O)O)=O)CCNC(=O)C=3CN(NC=3C(O)=O)CC(C=O)NC(=O)C(=N/OC(C)(C)C(O)=O)c4csc(n4)N
InChi:InChI=1S/C27H28N8O12S/c1-27(2,25(45)46)47-33-19(15-10-48-26(28)31-15)21(40)30-11(9-36)7-34-8-14(18(32-34)24(43)44)20(39)29-3-4-35-22(41)12-5-16(37)17(38)6-13(12)23(35)42/h5-6,9-11,32,37-38H,3-4,7-8H2,1-2H3,(H2,28,31)(H,29,39)(H,30,40)(H,43,44)(H,45,46)/b33-19-/t11-/m0/s1
別名:YU253434
定義日:2020-02-05
最終更新日:2024-09-27
公開日:2020-05-13
識別子（ID）:1-[(2S)-2-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-{[(2-carboxypropan-2-yl)oxy]imino}acetyl]amino}-3-oxopropyl]-4-{[2-(5,6-dihydroxy-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl]carbamoyl}-2,5-dihydro-1H-pyrazole-3-carboxylic acid
OCS
OCS
表記:CYSTEINESULFONIC ACID
組成式:C3 H7 N O5 S
SMILES:O=S(=O)(O)CC(C(=O)O)N
InChi:InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:3-sulfo-L-alanine
OCT
OCT
表記:N-OCTANE
組成式:C8 H18
SMILES:CCCCCCCC
InChi:InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:octane
P6Z
P6Z
表記:3-imidazol-1-ylbenzaldehyde
組成式:C10 H8 N2 O
SMILES:O=Cc1cccc(c1)n2ccnc2
InChi:InChI=1S/C10H8N2O/c13-7-9-2-1-3-10(6-9)12-5-4-11-8-12/h1-8H
定義日:2020-04-16
最終更新日:2024-09-27
公開日:2020-09-23
識別子（ID）:3-imidazol-1-ylbenzaldehyde
Q1B
Q1B
表記:5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
組成式:C9 H6 F3 N O2
SMILES:FC(F)(F)Oc1ccc2NC(=O)Cc2c1
InChi:InChI=1S/C9H6F3NO2/c10-9(11,12)15-6-1-2-7-5(3-6)4-8(14)13-7/h1-3H,4H2,(H,13,14)
定義日:2020-05-05
最終更新日:2024-09-27
公開日:2021-05-12
識別子（ID）:5-(trifluoromethyloxy)-1,3-dihydroindol-2-one
8LU
8LU
表記:(2R)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide
組成式:C28 H31 Cl F2 N6 O4
SMILES:FCC(=O)N1CCC[CH]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN5CCOCC5
InChi:InChI=1S/C28H31ClF2N6O4/c29-20-13-18(4-5-21(20)31)34-27-19-14-23(35-28(39)24-3-1-7-37(24)26(38)16-30)25(15-22(19)32-17-33-27)41-10-2-6-36-8-11-40-12-9-36/h4-5,13-15,17,24H,1-3,6-12,16H2,(H,35,39)(H,32,33,34)/t24-/m1/s1
定義日:2017-08-02
最終更新日:2024-09-27
公開日:2018-07-25
識別子（ID）:(2~{R})-~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide
T8Y
T8Y
表記:1,1'-(piperazine-1,4-diyl)di(ethan-1-one)
組成式:C8 H14 N2 O2
SMILES:N1(CCN(CC1)C(C)=O)C(=O)C
InChi:InChI=1S/C8H14N2O2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h3-6H2,1-2H3
定義日:2020-03-16
最終更新日:2024-09-27
公開日:2020-03-25
識別子（ID）:1,1'-(piperazine-1,4-diyl)di(ethan-1-one)
SFD
SFD
表記:(S)-10-((2S,3S,4R)-5-((S)-((S)-(((2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXY-TETRAHYDROFURAN-2-YL)METHOXY)(HYDROXY)PHOSPHORYLOXY)(HYDROXY)PHOSPHORYLOXY)-2,3,4-TRIHYDROXYPENTYL)-7,8-DIMETHYL-2,4-DIOXO-2,3,4,4A-TETRAHYDROBENZO[G]PTERIDINE-5(10H)-SULFONIC ACID
組成式:C27 H35 N9 O18 P2 S
SMILES:O=S(=O)(O)N2c1cc(c(cc1N(C3=NC(=O)NC(=O)C23)CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)C
InChi:InChI=1S/C27H35N9O18P2S/c1-10-3-12-13(4-11(10)2)36(57(48,49)50)18-24(32-27(43)33-25(18)42)34(12)5-14(37)19(39)15(38)6-51-55(44,45)54-56(46,47)52-7-16-20(40)21(41)26(53-16)35-9-31-17-22(28)29-8-30-23(17)35/h3-4,8-9,14-16,18-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,33,42,43)(H,48,49,50)/t14-,15+,16+,18-,19-,20+,21+,26+/m0/s1
別名:N5-SULFONO FLAVIN-ADENINE DINUCLEOTIDE
定義日:2006-01-11
最終更新日:2024-09-27
識別子（ID）:(4aS)-10-[(2S,3S,4R)-5-{[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,4,4a,10-tetrahydrobenzo[g]pteridine-5(3H)-sulfonic acid (non-preferred name)
QFP
QFP
表記:2-hydroxyethyl hydrogen phenylboronate
組成式:C8 H11 B O3
SMILES:c1ccccc1B(OCCO)O
InChi:InChI=1S/C8H11BO3/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5,10-11H,6-7H2
定義日:2019-10-23
最終更新日:2024-09-27
公開日:2019-10-30
識別子（ID）:2-hydroxyethyl hydrogen phenylboronate

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