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VPF
VPF
表記:N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide
組成式:C22 H32 N3 O8 P
SMILES:O=C(NC(Cc1ccccc1)P(=O)(O)O)C2N(C(=O)C(NC(=O)CCC(=O)O)C(C)C)CCC2
InChi:InChI=1S/C22H32N3O8P/c1-14(2)20(23-17(26)10-11-19(27)28)22(30)25-12-6-9-16(25)21(29)24-18(34(31,32)33)13-15-7-4-3-5-8-15/h3-5,7-8,14,16,18,20H,6,9-13H2,1-2H3,(H,23,26)(H,24,29)(H,27,28)(H2,31,32,33)/t16-,18-,20-/m0/s1
定義日:2012-02-10
最終更新日:2024-09-27
公開日:2013-01-18
識別子（ID）:N-(3-carboxypropanoyl)-L-valyl-N-[(1S)-2-phenyl-1-phosphonoethyl]-L-prolinamide
I8H
I8H
表記:(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
組成式:C28 H48 N6 O6
SMILES:CNC(=O)[CH](O)[CH](C[CH]1CCNC1=O)NC(=O)[CH]2[CH]3[CH](CN2C(=O)[CH](NC(=O)NC(C)(C)C)C(C)(C)C)C3(C)C
InChi:InChI=1S/C28H48N6O6/c1-26(2,3)20(32-25(40)33-27(4,5)6)24(39)34-13-15-17(28(15,7)8)18(34)22(37)31-16(19(35)23(38)29-9)12-14-10-11-30-21(14)36/h14-20,35H,10-13H2,1-9H3,(H,29,38)(H,30,36)(H,31,37)(H2,32,33,40)/t14-,15-,16-,17-,18-,19+,20+/m0/s1
定義日:2022-02-23
最終更新日:2024-09-27
公開日:2022-04-27
識別子（ID）:(1~{R},2~{S},5~{S})-3-[(2~{S})-2-(~{tert}-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-6,6-dimethyl-~{N}-[(2~{S},3~{R})-4-(methylamino)-3-oxidanyl-4-oxidanylidene-1-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]butan-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
S0Z
S0Z
表記:methyl (R)-2-(1-hydroxy-1,3-dihydrobenzo[c][1,2]oxaborole-6-carboxamido)-2-phenylacetate
組成式:C17 H16 B N O5
SMILES:COC(=O)[CH](NC(=O)c1ccc2COB(O)c2c1)c3ccccc3
InChi:InChI=1S/C17H16BNO5/c1-23-17(21)15(11-5-3-2-4-6-11)19-16(20)12-7-8-13-10-24-18(22)14(13)9-12/h2-9,15,22H,10H2,1H3,(H,19,20)/t15-/m1/s1
別名:methyl (2R)-2-[(1-oxidanyl-3H-2,1-benzoxaborol-6-yl)carbonylamino]-2-phenyl-ethanoate
定義日:2020-11-04
最終更新日:2024-09-27
公開日:2021-08-11
識別子（ID）:methyl (2~{R})-2-[(1-oxidanyl-3~{H}-2,1-benzoxaborol-6-yl)carbonylamino]-2-phenyl-ethanoate
RMM
RMM
表記:(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide
組成式:C13 H10 N4 O
SMILES:N#C/C(C(=O)N)=Cc1cccc(c1)c2cnnc2
InChi:InChI=1S/C13H10N4O/c14-6-11(13(15)18)5-9-2-1-3-10(4-9)12-7-16-17-8-12/h1-5,7-8H,(H2,15,18)(H,16,17)/b11-5+
定義日:2013-09-09
最終更新日:2024-09-27
公開日:2014-10-22
識別子（ID）:(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide
UUK
UUK
表記:tert-butyl (1-((4-(dibenzylamino)-4-oxobutyl)amino)-4-methyl-1-oxopentan-2-yl)carbamate
組成式:C29 H41 N3 O4
SMILES:CC(C)C[CH](NC(=O)OC(C)(C)C)C(=O)NCCCC(=O)N(Cc1ccccc1)Cc2ccccc2
InChi:InChI=1S/C29H41N3O4/c1-22(2)19-25(31-28(35)36-29(3,4)5)27(34)30-18-12-17-26(33)32(20-23-13-8-6-9-14-23)21-24-15-10-7-11-16-24/h6-11,13-16,22,25H,12,17-21H2,1-5H3,(H,30,34)(H,31,35)/t25-/m0/s1
別名:~{tert}-butyl ~{N}-[(2~{S})-1-[[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
定義日:2021-03-19
最終更新日:2024-09-27
公開日:2021-09-08
識別子（ID）:~{tert}-butyl ~{N}-[(2~{S})-1-[[4-[bis(phenylmethyl)amino]-4-oxidanylidene-butyl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
PMI
PMI
表記:(2-AMINO-2,3-DIHYDRO-1H-INDEN-2-YL)PHOSPHONIC ACID
組成式:C9 H12 N O3 P
SMILES:O=P(O)(O)C2(N)Cc1ccccc1C2
InChi:InChI=1S/C9H12NO3P/c10-9(14(11,12)13)5-7-3-1-2-4-8(7)6-9/h1-4H,5-6,10H2,(H2,11,12,13)
別名:2-AMINOINDAN-2-PHOSPHONIC ACID
定義日:2006-12-14
最終更新日:2024-09-27
識別子（ID）:(2-amino-2,3-dihydro-1H-inden-2-yl)phosphonic acid
XY1
XY1
表記:4-[(E)-[5-(2-azanylethyl)-2-oxidanyl-phenyl]diazenyl]benzoic acid
組成式:C15 H15 N3 O3
SMILES:O=C(O)c2ccc(/N=N/c1cc(ccc1O)CCN)cc2
InChi:InChI=1S/C15H15N3O3/c16-8-7-10-1-6-14(19)13(9-10)18-17-12-4-2-11(3-5-12)15(20)21/h1-6,9,19H,7-8,16H2,(H,20,21)/b18-17+
別名:4-[5-(2-Aminoethyl)-2-hydroxyphenylazo]-benzoic acid
定義日:2013-03-12
最終更新日:2024-09-27
公開日:2014-03-26
識別子（ID）:4-{(E)-[5-(2-aminoethyl)-2-hydroxyphenyl]diazenyl}benzoic acid
R8L
R8L
表記:(E)-3-[2-[(2R,3S)-3-[(1R)-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoic acid
組成式:C15 H17 N O5
SMILES:CC[CH](OC(N)=O)[CH]1O[CH]1c2ccccc2C=CC(O)=O
InChi:InChI=1S/C15H17NO5/c1-2-11(20-15(16)19)14-13(21-14)10-6-4-3-5-9(10)7-8-12(17)18/h3-8,11,13-14H,2H2,1H3,(H2,16,19)(H,17,18)/b8-7+/t11-,13-,14+/m1/s1
定義日:2023-09-05
最終更新日:2024-09-27
公開日:2024-06-12
識別子（ID）:(~{E})-3-[2-[(2~{R},3~{S})-3-[(1~{R})-1-aminocarbonyloxypropyl]oxiran-2-yl]phenyl]prop-2-enoic acid
QU5
QU5
表記:4-methoxycyclohexa-2,5-diene-1-thione
組成式:C7 H10 O S
SMILES:CO[CH]1C=C[CH](S)C=C1
InChi:InChI=1S/C7H10OS/c1-8-6-2-4-7(9)5-3-6/h2-7,9H,1H3/t6-,7+
定義日:2020-08-11
最終更新日:2024-09-27
公開日:2021-04-21
識別子（ID）:4-methoxycyclohexa-2,5-diene-1-thiol
VPI
VPI
表記:[(3~{R})-4-[[3-(6-acetamidohexylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
組成式:C17 H34 N3 O8 P
SMILES:CC(=O)NCCCCCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:InChI=1S/C17H34N3O8P/c1-13(21)18-9-6-4-5-7-10-19-14(22)8-11-20-16(24)15(23)17(2,3)12-28-29(25,26)27/h15,23H,4-12H2,1-3H3,(H,18,21)(H,19,22)(H,20,24)(H2,25,26,27)/t15-/m0/s1
定義日:2023-08-02
最終更新日:2024-09-27
公開日:2023-11-01
識別子（ID）:[(3~{R})-4-[[3-(6-acetamidohexylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] dihydrogen phosphate
I8K
I8K
表記:[4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane
組成式:C35 H55 B N O6
SMILES:C[CH](CCC(=O)N1CCC(CC1)Oc2ccc(cc2)[BH](O)O)[CH]3CC[CH]4[CH]5[CH](O)C[CH]6C[CH](O)CC[C]6(C)[CH]5CC[C]34C
InChi:InChI=1S/C35H55BNO6/c1-22(4-11-32(40)37-18-14-27(15-19-37)43-26-7-5-24(6-8-26)36(41)42)28-9-10-29-33-30(13-17-35(28,29)3)34(2)16-12-25(38)20-23(34)21-31(33)39/h5-8,22-23,25,27-31,33,36,38-39,41-42H,4,9-21H2,1-3H3/t22-,23+,25-,28-,29+,30+,31+,33+,34+,35-/m1/s1
定義日:2022-02-24
最終更新日:2024-09-27
公開日:2022-05-04
識別子（ID）:[4-[1-[(4~{R})-4-[(3~{R},5~{S},7~{S},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3,7-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoyl]piperidin-4-yl]oxyphenyl]-bis(oxidanyl)-$l^{4}-borane
WLP
WLP
表記:2-chlorobenzene-1-thiol
組成式:C6 H5 Cl S
SMILES:c1cccc(c1Cl)S
InChi:InChI=1S/C6H5ClS/c7-5-3-1-2-4-6(5)8/h1-4,8H
定義日:2020-10-30
最終更新日:2024-09-27
公開日:2020-11-11
識別子（ID）:2-chlorobenzene-1-thiol
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
T9M
T9M
表記:N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
組成式:C9 H16 N2 O3
SMILES:N(C(C)=O)C(C(=O)NCC=C)C(C)O
InChi:InChI=1S/C9H16N2O3/c1-4-5-10-9(14)8(6(2)12)11-7(3)13/h4,6,8,12H,1,5H2,2-3H3,(H,10,14)(H,11,13)/t6-,8+/m0/s1
定義日:2020-03-18
最終更新日:2024-09-27
公開日:2020-04-15
識別子（ID）:N~2~-acetyl-N-prop-2-en-1-yl-D-allothreoninamide
QU8
QU8
表記:~{N}-(4-methoxyphenyl)methanamide
組成式:C8 H9 N O2
SMILES:COc1ccc(NC=O)cc1
InChi:InChI=1S/C8H9NO2/c1-11-8-4-2-7(3-5-8)9-6-10/h2-6H,1H3,(H,9,10)
定義日:2020-08-11
最終更新日:2024-09-27
公開日:2021-12-01
識別子（ID）:~{N}-(4-methoxyphenyl)methanamide
WLU
WLU
表記:(4R)-5-hydroxy-N-methyl-L-leucine
組成式:C7 H15 N O3
SMILES:O=C(O)C(NC)CC(C)CO
InChi:InChI=1S/C7H15NO3/c1-5(4-9)3-6(8-2)7(10)11/h5-6,8-9H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1
定義日:2013-06-18
最終更新日:2024-09-27
公開日:2013-09-18
識別子（ID）:(4R)-5-hydroxy-N-methyl-L-leucine
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:2024-09-27
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
T9P
T9P
表記:N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide
組成式:C9 H15 N3 O3
SMILES:N(C(CC(N)=O)C(NCC=C)=O)C(C)=O
InChi:InChI=1S/C9H15N3O3/c1-3-4-11-9(15)7(5-8(10)14)12-6(2)13/h3,7H,1,4-5H2,2H3,(H2,10,14)(H,11,15)(H,12,13)/t7-/m0/s1
定義日:2020-03-18
最終更新日:2024-09-27
公開日:2020-04-15
識別子（ID）:N~2~-acetyl-N~1~-prop-2-en-1-yl-L-aspartamide
QUA
QUA
表記:8-HYDROXY-4-(1-HYDROXYETHYL)QUINOLINE-2-CARBOXYLIC ACID
組成式:C12 H13 N O4
SMILES:O=C(O)c1nc2c(c(c1)C(O)C)C=CCC2O
InChi:InChI=1S/C12H13NO4/c1-6(14)8-5-9(12(16)17)13-11-7(8)3-2-4-10(11)15/h2-3,5-6,10,14-15H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1
定義日:2000-11-02
最終更新日:2024-09-27
識別子（ID）:(8S)-8-hydroxy-4-[(1S)-1-hydroxyethyl]-7,8-dihydroquinoline-2-carboxylic acid
UUR
UUR
表記:2-phenylsulfanylethyl ~{N}-[(2~{S})-1-[[(1~{S},2~{S})-1-[bis(oxidanyl)-oxidanylidene-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]carbamate
組成式:C22 H33 N3 O8 S2
SMILES:CC(C)CC(NC(=O)OCCSc1ccccc1)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O
InChi:InChI=1S/C22H33N3O8S2/c1-14(2)12-17(25-22(29)33-10-11-34-16-6-4-3-5-7-16)20(27)24-18(21(28)35(30,31)32)13-15-8-9-23-19(15)26/h3-7,14-15,17-18,21,28H,8-13H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t15-,17-,18-,21-/m0/s1
定義日:2022-08-26
最終更新日:2024-09-27
公開日:2022-09-07
識別子（ID）:(1S,2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[(N-{[2-(phenylsulfanyl)ethoxy]carbonyl}-L-leucyl)amino]propane-1-sulfonic acid
X2F
X2F
表記:2-deoxy-2-fluoro-alpha-D-xylopyranose
組成式:C5 H9 F O4
SMILES:FC1C(O)C(O)COC1O
InChi:InChI=1S/C5H9FO4/c6-3-4(8)2(7)1-10-5(3)9/h2-5,7-9H,1H2/t2-,3-,4+,5+/m1/s1
別名:2-DEOXY-2-FLUORO XYLOPYRANOSE
定義日:1999-07-08
最終更新日:2024-09-27
識別子（ID）:2-deoxy-2-fluoro-alpha-D-xylopyranose
PMQ
PMQ
表記:benzylcarbamic acid
組成式:C8 H9 N O2
SMILES:O=C(O)NCc1ccccc1
InChi:InChI=1S/C8H9NO2/c10-8(11)9-6-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
定義日:2012-03-15
最終更新日:2024-09-27
識別子（ID）:benzylcarbamic acid
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
VAU
VAU
表記:(1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
組成式:C8 H14 O6
SMILES:C[C]1(O)C[C](O)(C[CH](O)[CH]1O)C(O)=O
InChi:InChI=1S/C8H14O6/c1-7(13)3-8(14,6(11)12)2-4(9)5(7)10/h4-5,9-10,13-14H,2-3H2,1H3,(H,11,12)/t4-,5+,7-,8-/m1/s1
定義日:2015-03-30
最終更新日:2024-09-27
公開日:2015-07-15
識別子（ID）:(1~{R},3~{R},4~{S},5~{R})-3-methyl-1,3,4,5-tetrakis(oxidanyl)cyclohexane-1-carboxylic acid
UUU
UUU
表記:(1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
組成式:C7 H15 N O5
SMILES:C1(C(C(C(C(C1CO)N)O)O)O)O
InChi:InChI=1S/C7H15NO5/c8-3-2(1-9)4(10)6(12)7(13)5(3)11/h2-7,9-13H,1,8H2/t2-,3+,4-,5-,6-,7-/m0/s1
定義日:2016-04-13
最終更新日:2024-09-27
公開日:2017-05-10
識別子（ID）:(1S,2S,3S,4S,5R,6R)-5-amino-6-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

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