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4-Acetylamino-2,2,6,6-tetramethylpiperidine-1-oxoammonium Tetrafluoroborate

  1. James M. Bobbitt1,
  2. Nabyl Merbouh1,2,
  3. Tsutomu Inokuchi3,
  4. Li-Jian Ma3

Published Online: 16 SEP 2013

DOI: 10.1002/047084289X.rn00346.pub3

e-EROS Encyclopedia of Reagents for Organic Synthesis

e-EROS Encyclopedia of Reagents for Organic Synthesis

How to Cite

Bobbitt, J. M., Merbouh, N., Inokuchi, T. and Ma, L.-J. 2013. 4-Acetylamino-2,2,6,6-tetramethylpiperidine-1-oxoammonium Tetrafluoroborate. e-EROS Encyclopedia of Reagents for Organic Synthesis. .

Author Information

  1. 1

    University of Connecticut, Storrs, CT, USA

  2. 2

    Simon Fraser University, Burnaby, Canada

  3. 3

    Okayama University, Okayama, Japan

Publication History

  1. Published Online: 16 SEP 2013

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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:156.2453
Molecular Formula:C9H18NO
SMILES:CC1(C)CCCC(C)(C)N1[O]
InChI:1S/C9H19NO/c1-8(2)6-5-7-9(3,4)10(8)11/h11H,5-7H2,1-4H3
InChIKey:VUZNLSBZRVZGIK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:68.9953
Molecular Formula:NNaO2
SMILES:[Na+].[O-]N=O
InChI:1S/HNO2.Na/c2-1-3;/h(H,2,3);/q;+1/p-1
InChIKey:LPXPTNMVRIOKMN-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:1.00794
Molecular Formula:H
SMILES:[H+]
InChI:1S/p+1
InChIKey:GPRLSGONYQIRFK-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:171.22
Molecular Formula:C6H9N3OS
SMILES:CSC1=NC=C(CO)C(N)=N1
InChI:1S/C6H9N3OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2,10H,3H2,1H3,(H2,7,8,9)
InChIKey:XLVOWGDFXAVSFE-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:169.204
Molecular Formula:C6H7N3OS
SMILES:CSc1ncc(C=O)c(N)n1
InChI:1S/C6H7N3OS/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3,(H2,7,8,9)
InChIKey:FGONQMFYFJRAIG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:80.912
Molecular Formula:BrH
SMILES:Br[H]
InChI:1S/BrH/h1H
InChIKey:CPELXLSAUQHCOX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:103.1198
Molecular Formula:C4H9NO2
SMILES:CC(C)(C)ON=O
InChI:1S/C4H9NO2/c1-4(2,3)7-5-6/h1-3H3
InChIKey:IOGXOCVLYRDXLW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:322.368
Molecular Formula:C16H36BrN
SMILES:[Br-].CCCC[N+](CCCC)(CCCC)CCCC
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:86.1323
Molecular Formula:C5H10O
SMILES:CC(C)=CCO
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:84.1164
Molecular Formula:C5H8O
SMILES:CC(C)=CC=O
InChI:1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3
InChIKey:SEPQTYODOKLVSB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:159.808
Molecular Formula:Br2
SMILES:BrBr
InChI:1S/Br2/c1-2
InChIKey:GDTBXPJZTBHREO-UHFFFAOYSA-N
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Compound Information
Drug synonym:methylene chloride, methylene dichloride
Molecular Weight:84.933
Molecular Formula:CH2Cl2
SMILES:ClCCl
InChI:1S/CH2Cl2/c2-1-3/h1H2
InChIKey:YMWUJEATGCHHMB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:136.191
Molecular Formula:C9H12O
SMILES:OCCCC1=CC=CC=C1
InChI:1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKey:VAJVDSVGBWFCLW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:134.1751
Molecular Formula:C9H10O
SMILES:[H]C(=O)CCC1=CC=CC=C1
InChI:1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,8H,4,7H2
InChIKey:YGCZTXZTJXYWCO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:33.0299
Molecular Formula:H3NO
SMILES:NO
InChI:1S/H3NO/c1-2/h2H,1H2
InChIKey:AVXURJPOCDRRFD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:98.959
Molecular Formula:C2H4Cl2
SMILES:ClCCCl
InChI:1S/C2H4Cl2/c3-1-2-4/h1-2H2
InChIKey:WSLDOOZREJYCGB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:295.2049
Molecular Formula:C10H16F6NP
SMILES:F[P-](F)(F)(F)(F)F.CCCC[n+]1cccc(C)c1
InChI:1S/C10H16N.F6P/c1-3-4-7-11-8-5-6-10(2)9-11;1-7(2,3,4,5)6/h5-6,8-9H,3-4,7H2,1-2H3;/q+1;-1
InChIKey:XUZKQHMUEBPODI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:72.1057
Molecular Formula:C4H8O
SMILES:OCCC=C
InChI:1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
InChIKey:ZSPTYLOMNJNZNG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:70.0898
Molecular Formula:C4H6O
SMILES:[H]C(=O)\C=C\C
InChI:1S/C4H6O/c1-2-3-4-5/h2-4H,1H3/b3-2+
InChIKey:MLUCVPSAIODCQM-NSCUHMNNSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:270.2784
Molecular Formula:C13H18O6
SMILES:[H][C@]1(CO)OC(OCC2=CC=CC=C2)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:73.1368
Molecular Formula:C4H11N
SMILES:CCCCN
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:325.4
Molecular Formula:C17H27NO5
SMILES:CCCCNC[C@H]1OC(OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChI:1S/C17H27NO5/c1-2-3-9-18-10-13-14(19)15(20)16(21)17(23-13)22-11-12-7-5-4-6-8-12/h4-8,13-21H,2-3,9-11H2,1H3/t13-,14-,15+,16-,17?/m1/s1
InChIKey:AOKYZMDQACLJGI-VDWCLKJHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:98.999
Molecular Formula:ClCu
SMILES:[Cl-].[Cu+]
InChI:1S/ClH.Cu/h1H;/q;+1/p-1
InChIKey:OXBLHERUFWYNTN-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:73.0938
Molecular Formula:C3H7NO
SMILES:CN(C)C=O
InChI:1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
InChIKey:ZMXDDKWLCZADIW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:211.941
Molecular Formula:C6H10BNaO6
SMILES:[Na+].CC(=O)O[BH-](OC(C)=O)OC(C)=O
InChI:1S/C6H10BO6.Na/c1-4(8)11-7(12-5(2)9)13-6(3)10;/h7H,1-3H3;/q-1;+1
InChIKey:HHYFEYBWNZJVFQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:210.3556
Molecular Formula:C14H26O
SMILES:CCCCCCC(=C=C)C(O)CCCC
InChI:1S/C14H26O/c1-4-7-9-10-11-13(6-3)14(15)12-8-5-2/h14-15H,3-5,7-12H2,1-2H3
InChIKey:HICDDWYCMJZFHD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:208.3398
Molecular Formula:C14H24O
SMILES:CCCCCCC(=C=C)C(=O)CCCC
InChI:1S/C14H24O/c1-4-7-9-10-11-13(6-3)14(15)12-8-5-2/h3-5,7-12H2,1-2H3
InChIKey:BTVGBPHQRMNHRN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:241.86
Molecular Formula:FeN3O9
SMILES:[Fe+3].[O-][N](=O)=O.[O-][N](=O)=O.[O-][N](=O)=O
InChI:1S/Fe.3NO3/c;3*2-1(3)4/q+3;3*-1
InChIKey:VCJMYUPGQJHHFU-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:58.443
Molecular Formula:ClNa
SMILES:[Na+].[Cl-]
InChI:1S/ClH.Na/h1H;/q;+1/p-1
InChIKey:FAPWRFPIFSIZLT-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:322.0964
Molecular Formula:C10H11IO4
SMILES:CC(=O)O[I](OC(C)=O)C1=CC=CC=C1
InChI:1S/C10H11IO4/c1-8(12)14-11(15-9(2)13)10-6-4-3-5-7-10/h3-7H,1-2H3
InChIKey:ZBIKORITPGTTGI-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:26.0174
Molecular Formula:CHN
SMILES:[C-:1]#[N:2]
InChI:1S/CN/c1-2/q-1
InChIKey:XFXPMWWXUTWYJX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:150.722
Molecular Formula:C6H15ClSi
SMILES:CC(C)(C)[Si](C)(C)Cl
InChI:1S/C6H15ClSi/c1-6(2,3)8(4,5)7/h1-5H3
InChIKey:BCNZYOJHNLTNEZ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:209.3079
Molecular Formula:C12H21N2O
SMILES:CC1(C)CC(CC(C)(C)N1[O])NCC#C
InChI:1S/C12H22N2O/c1-6-7-13-10-8-11(2,3)14(15)12(4,5)9-10/h1,10,13,15H,7-9H2,2-5H3
InChIKey:ONGFJVQLCPNYTQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:190.45
Molecular Formula:CuI
SMILES:[Cu+].[I-]
InChI:1S/Cu.HI/h;1H/q+1;/p-1
InChIKey:LSXDOTMGLUJQCM-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:72.1057
Molecular Formula:C4H8O
SMILES:C1CCOC1
InChI:1S/C4H8O/c1-2-4-5-3-1/h1-4H2
InChIKey:WYURNTSHIVDZCO-UHFFFAOYSA-N
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Compound Information
Drug synonym:dl‐1‐phenylethanol, Î±â€methylbenzyl alcohol
Molecular Weight:122.1644
Molecular Formula:C8H10O
SMILES:CC(O)C1=CC=CC=C1
InChI:1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3
InChIKey:WAPNOHKVXSQRPX-UHFFFAOYSA-N
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Compound Information
Drug synonym:1‐Phenylethanone, phenyl methyl ketone
Molecular Weight:120.1485
Molecular Formula:C8H8O
SMILES:CC(=O)C1=CC=CC=C1
InChI:1S/C8H8O/c1-7(9)8-5-3-2-4-6-8/h2-6H,1H3
InChIKey:KWOLFJPFCHCOCG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:74.442
Molecular Formula:ClNaO
SMILES:[Na+].[O-]Cl
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:119.002
Molecular Formula:BrK
SMILES:[K+].[Br-]
InChI:1S/BrH.K/h1H;/q;+1/p-1
InChIKey:IOLCXVTUBQKXJR-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:Not Available
Molecular Formula:Not Available
SMILES:Not Available
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:ethaneperoxoic acid, peroxyacetic acid
Molecular Weight:76.0514
Molecular Formula:C2H4O3
SMILES:CC(=O)OO
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:ethanoic acid
Molecular Weight:60.052
Molecular Formula:C2H4O2
SMILES:CC(O)=O
InChI:1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
InChIKey:QTBSBXVTEAMEQO-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:542.647
Molecular Formula:C27H34N4O6S
SMILES:CC(C)C[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@H]1CC[C@@H](C)N(C[C@@H]1O)S(=O)(=O)c1ccccn1
InChI:1S/C27H34N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-22,32H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+,22+/m1/s1
InChIKey:HLBWPWATDURSJJ-GBAJDQEWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:540.631
Molecular Formula:C27H32N4O6S
SMILES:CC(C)C[C@H](NC(=O)C1=CC2=C(O1)C=CC=C2)C(=O)N[C@H]1CC[C@@H](C)N(CC1=O)S(=O)(=O)C1=NC=CC=C1
InChI:1S/C27H32N4O6S/c1-17(2)14-21(30-27(34)24-15-19-8-4-5-9-23(19)37-24)26(33)29-20-12-11-18(3)31(16-22(20)32)38(35,36)25-10-6-7-13-28-25/h4-10,13,15,17-18,20-21H,11-12,14,16H2,1-3H3,(H,29,33)(H,30,34)/t18-,20+,21+/m1/s1
InChIKey:BWYBBMQLUKXECQ-GIVPXCGWSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:442.7168
Molecular Formula:C30H50O2
SMILES:CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12
InChI:1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21?,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1
InChIKey:FVWJYYTZTCVBKE-MAIYTPNSSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:456.7003
Molecular Formula:C30H48O3
SMILES:CC(=C)[C@@H]1CC[C@@]2(CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12)C(O)=O
InChI:1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20?,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1
InChIKey:QGJZLNKBHJESQX-KLSVAQHHSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:213.2966
Molecular Formula:C11H21N2O2
SMILES:[CH3:14][C:13](=[O:15])[NH:12][CH:6]1[CH2:1][C:2]([CH3:8])([CH3:9])[N:3]([O:7])[C:4]([CH3:10])([CH3:11])[CH2:5]1
InChI:1S/C11H22N2O2/c1-8(14)12-9-6-10(2,3)13(15)11(4,5)7-9/h9,15H,6-7H2,1-5H3,(H,12,14)
InChIKey:YYTYIUAYFBFKHX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:90.442
Molecular Formula:ClNaO2
SMILES:[Na+].[O-][Cl]=O
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:164.1565
Molecular Formula:C6H12O5
SMILES:COC1OC(CO)C(O)C1O
InChI:1S/C6H12O5/c1-10-6-5(9)4(8)3(2-7)11-6/h3-9H,2H2,1H3
InChIKey:NALRCAPFICWVAQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:162.1406
Molecular Formula:C6H10O5
SMILES:COC1OC(C=O)C(O)C1O
InChI:1S/C6H10O5/c1-10-6-5(9)4(8)3(2-7)11-6/h2-6,8-9H,1H3
InChIKey:IWJRZZLWGCYUKX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Symclosene
Molecular Weight:232.409
Molecular Formula:C3Cl3N3O3
SMILES:ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O
InChI:1S/C3Cl3N3O3/c4-7-1(10)8(5)3(12)9(6)2(7)11
InChIKey:YRIZYWQGELRKNT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:84.0066
Molecular Formula:CHNaO3
SMILES:[Na+].OC([O-])=O
InChI:1S/CH2O3.Na/c2-1(3)4;/h(H2,2,3,4);/q;+1/p-1
InChIKey:UIIMBOGNXHQVGW-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:205.2084
Molecular Formula:C8H15NO5
SMILES:COC1OC(CO)C(O)C1NC(C)=O
InChI:1S/C8H15NO5/c1-4(11)9-6-7(12)5(3-10)14-8(6)13-2/h5-8,10,12H,3H2,1-2H3,(H,9,11)
InChIKey:HQEWNHTWZBVBMG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:203.1925
Molecular Formula:C8H13NO5
SMILES:COC1OC(C=O)C(O)C1NC(C)=O
InChI:1S/C8H13NO5/c1-4(11)9-6-7(12)5(3-10)14-8(6)13-2/h3,5-8,12H,1-2H3,(H,9,11)
InChIKey:YLHZEHPLGXGTNS-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:194.1825
Molecular Formula:C7H14O6
SMILES:COC1OC(CO)C(O)C(O)C1O
InChI:1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3
InChIKey:HOVAGTYPODGVJG-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:192.1666
Molecular Formula:C7H12O6
SMILES:COC1OC(C=O)C(O)C(O)C1O
InChI:1S/C7H12O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h2-7,9-11H,1H3
InChIKey:HQELTDCENJWLGH-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:235.2344
Molecular Formula:C9H17NO6
SMILES:COC1OC(CO)C(O)C(O)C1NC(C)=O
InChI:1S/C9H17NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h5-9,11,13-14H,3H2,1-2H3,(H,10,12)
InChIKey:ZEVOCXOZYFLVKN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:233.2185
Molecular Formula:C9H15NO6
SMILES:COC1OC(C=O)C(O)C(O)C1NC(C)=O
InChI:1S/C9H15NO6/c1-4(12)10-6-8(14)7(13)5(3-11)16-9(6)15-2/h3,5-9,13-14H,1-2H3,(H,10,12)
InChIKey:BVNBJKMXBIWMFT-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:359.827
Molecular Formula:C18H14ClNO3S
SMILES:OC(c1ccccc1Cl)c1cccnc1S(=O)(=O)c1ccccc1
InChI:1S/C18H14ClNO3S/c19-16-11-5-4-9-14(16)17(21)15-10-6-12-20-18(15)24(22,23)13-7-2-1-3-8-13/h1-12,17,21H
InChIKey:GHNZUVJGCOWZOQ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:357.811
Molecular Formula:C18H12ClNO3S
SMILES:Clc1ccccc1C(=O)c1cccnc1S(=O)(=O)c1ccccc1
InChI:1S/C18H12ClNO3S/c19-16-11-5-4-9-14(16)17(21)15-10-6-12-20-18(15)24(22,23)13-7-2-1-3-8-13/h1-12H
InChIKey:CQFZPZLDLNMGAW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:88.1051
Molecular Formula:C4H8O2
SMILES:CCOC(C)=O
InChI:1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
InChIKey:XEKOWRVHYACXOJ-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:18.0153
Molecular Formula:H2O
SMILES:[H]O[H]
InChI:1S/H2O/h1H2
InChIKey:XLYOFNOQVPJJNP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:186.2713
Molecular Formula:C10H20NO2
SMILES:COC1CC(C)(C)N([O])C(C)(C)C1
InChI:1S/C10H21NO2/c1-9(2)6-8(13-5)7-10(3,4)11(9)12/h8,12H,6-7H2,1-5H3
InChIKey:KRNWYBIEWUXCOB-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:118.1742
Molecular Formula:C6H14O2
SMILES:CCCCOCCO
InChI:1S/C6H14O2/c1-2-3-5-8-6-4-7/h7H,2-6H2,1H3
InChIKey:POAOYUHQDCAZBD-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:116.1583
Molecular Formula:C6H12O2
SMILES:CCCCOCC=O
InChI:1S/C6H12O2/c1-2-3-5-8-6-4-7/h4H,2-3,5-6H2,1H3
InChIKey:RPLPGIHCAYAYKX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:102.894
Molecular Formula:BrNa
SMILES:[Na:1][Br:4]
InChI:1S/BrH.Na/h1H;/q;+1/p-1
InChIKey:JHJLBTNAGRQEKS-UHFFFAOYSA-M
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Compound Information
Drug synonym:Not Available
Molecular Weight:172.2447
Molecular Formula:C9H18NO2
SMILES:CC1(C)CC(O)CC(C)(C)N1[O]
InChI:1S/C9H19NO2/c1-8(2)5-7(11)6-9(3,4)10(8)12/h7,11-12H,5-6H2,1-4H3
InChIKey:CSGAUKGQUCHWDP-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:291.4284
Molecular Formula:C18H29NO2
SMILES:CC1(C)CCCC(C)(C)N1O[C@H](CO)Cc1ccccc1
InChI:1S/C18H29NO2/c1-17(2)11-8-12-18(3,4)19(17)21-16(14-20)13-15-9-6-5-7-10-15/h5-7,9-10,16,20H,8,11-14H2,1-4H3/t16-/m0/s1
InChIKey:SWNFBBIWHTVENW-INIZCTEOSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:291.4284
Molecular Formula:C18H29NO2
SMILES:CC1(C)CCCC(C)(C)N1O[C@@H](CO)Cc1ccccc1
InChI:1S/C18H29NO2/c1-17(2)11-8-12-18(3,4)19(17)21-16(14-20)13-15-9-6-5-7-10-15/h5-7,9-10,16,20H,8,11-14H2,1-4H3/t16-/m1/s1
InChIKey:SWNFBBIWHTVENW-MRXNPFEDSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:156.1839
Molecular Formula:C10H8N2
SMILES:C1=CN=C(C=C1)C1=NC=CC=C1
InChI:1S/C10H8N2/c1-3-7-11-9(5-1)10-6-2-4-8-12-10/h1-8H
InChIKey:ROFVEXUMMXZLPA-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:37.833
Molecular Formula:BH4Na
SMILES:[Na+].[H][B-]([H])([H])[H]
InChI:1S/BH4.Na/h1H4;/q-1;+1
InChIKey:YOQDYZUWIQVZSF-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:289.4125
Molecular Formula:C18H27NO2
SMILES:CC1(C)CCCC(C)(C)N1OC(Cc1ccccc1)C=O
InChI:1S/C18H27NO2/c1-17(2)11-8-12-18(3,4)19(17)21-16(14-20)13-15-9-6-5-7-10-15/h5-7,9-10,14,16H,8,11-13H2,1-4H3
InChIKey:BKBZZHXWGVVPOX-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:325.52
Molecular Formula:C20H27NOSi
SMILES:C[Si](C)(C)OC([C@@H]1CCCN1)(C1=CC=CC=C1)C1=CC=CC=C1
InChI:Not Available
InChIKey:Not Available
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Compound Information
Drug synonym:Not Available
Molecular Weight:650
Molecular Formula:C32H72N2O4Ru
SMILES:[O-][Ru]([O-])(=O)=O.CCCC[N+](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
InChI:1S/2C16H36N.4O.Ru/c2*1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;;;;;/h2*5-16H2,1-4H3;;;;;/q2*+1;;;2*-1;
InChIKey:XOKNWABDTLDBRC-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:192.2112
Molecular Formula:C11H12O3
SMILES:OC(C(=O)OCC=C)c1ccccc1
InChI:1S/C11H12O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h2-7,10,12H,1,8H2
InChIKey:SLCRPJTYYMMWGN-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:190.1953
Molecular Formula:C11H10O3
SMILES:C=CCOC(=O)C(=O)c1ccccc1
InChI:1S/C11H10O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h2-7H,1,8H2
InChIKey:PMQKSRSJAUZEAW-UHFFFAOYSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:192.2112
Molecular Formula:C11H12O3
SMILES:O[C@@H](C(=O)OCC=C)c1ccccc1
InChI:1S/C11H12O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h2-7,10,12H,1,8H2/t10-/m1/s1
InChIKey:SLCRPJTYYMMWGN-SNVBAGLBSA-N
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Compound Information
Drug synonym:Not Available
Molecular Weight:92.1384
Molecular Formula:C7H8
SMILES:CC1=CC=CC=C1
InChI:1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
InChIKey:YXFVVABEGXRONW-UHFFFAOYSA-N
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