12867
  DSViewer          3D                             0

 36 36  0  0  0  0  0  0  0  0999 V2000
    2.6811    0.5642   -0.1943 O   0  0  0  0  0  0  0  0  0  1
    7.2546   -2.0819   -0.0401 O   0  0  0  0  0  0  0  0  0  2
    5.1397    2.2088    0.1693 C   0  0  0  0  0  0  0  0  0  3
    2.4857   -2.4464   -0.1013 C   0  0  0  0  0  0  0  0  0  4
    5.0406    0.6782    0.0383 C   0  0  0  0  0  0  0  0  0  5
    3.7527   -1.5654   -0.1097 C   0  0  0  0  0  0  0  0  0  6
    3.7474   -0.0634   -0.1008 C   0  0  0  0  0  0  0  0  0  7
    5.3447    2.7942   -1.2383 C   0  0  0  0  0  0  0  0  0  8
    6.3896    2.5711    0.9960 C   0  0  0  0  0  0  0  0  0  9
    3.8883    2.8743    0.7905 C   0  0  0  0  0  0  0  0  0 10
    2.3730   -3.0363    1.3177 C   0  0  0  0  0  0  0  0  0 11
    2.6925   -3.6509   -1.0372 C   0  0  0  0  0  0  0  0  0 12
    1.1569   -1.7311   -0.4351 C   0  0  0  0  0  0  0  0  0 13
    6.1838   -0.0168    0.0596 C   0  0  0  0  0  0  0  0  0 14
    4.9296   -2.2020   -0.0777 C   0  0  0  0  0  0  0  0  0 15
    6.1807   -1.4657   -0.0365 C   0  0  0  0  0  0  0  0  0 16
    4.0398    3.9522    0.8471 H   0  0  0  0  0  0  0  0  0 17
    3.7248    2.4777    1.7926 H   0  0  0  0  0  0  0  0  0 18
    3.0176    2.6624    0.1698 H   0  0  0  0  0  0  0  0  0 19
    6.4620    3.6546    1.0902 H   0  0  0  0  0  0  0  0  0 20
    7.2799    2.1902    0.4955 H   0  0  0  0  0  0  0  0  0 21
    6.3119    2.1252    1.9876 H   0  0  0  0  0  0  0  0  0 22
    5.4182    3.8798   -1.1737 H   0  0  0  0  0  0  0  0  0 23
    4.4989    2.5249   -1.8711 H   0  0  0  0  0  0  0  0  0 24
    6.2623    2.3934   -1.6690 H   0  0  0  0  0  0  0  0  0 25
    1.4889   -3.6708    1.3788 H   0  0  0  0  0  0  0  0  0 26
    2.2892   -2.2266    2.0427 H   0  0  0  0  0  0  0  0  0 27
    3.2610   -3.6292    1.5369 H   0  0  0  0  0  0  0  0  0 28
    1.7980   -4.2736   -1.0318 H   0  0  0  0  0  0  0  0  0 29
    3.5447   -4.2370   -0.6931 H   0  0  0  0  0  0  0  0  0 30
    2.8814   -3.2961   -2.0504 H   0  0  0  0  0  0  0  0  0 31
    0.3379   -2.4493   -0.3985 H   0  0  0  0  0  0  0  0  0 32
    1.2169   -1.2998   -1.4344 H   0  0  0  0  0  0  0  0  0 33
    0.9775   -0.9389    0.2918 H   0  0  0  0  0  0  0  0  0 34
    7.1321    0.5128    0.1505 H   0  0  0  0  0  0  0  0  0 35
    4.9493   -3.2918   -0.0825 H   0  0  0  0  0  0  0  0  0 36
  1  7  2  0  0  0
  2 16  2  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  3  9  1  0  0  0
  3 10  1  0  0  0
  4  6  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5 14  2  0  0  0
  6  7  1  0  0  0
  6 15  2  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
  9 22  1  0  0  0
 10 17  1  0  0  0
 10 18  1  0  0  0
 10 19  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 16  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
359

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADgSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAEgAABIAAAAAAAAAgAAIAYMAgEANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,6-ditert-butyl-1,4-benzoquinone

> <PUBCHEM_IUPAC_CAS_NAME>
2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,6-ditert-butylcyclohexa-2,5-diene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,6-ditert-butyl-p-benzoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
RDQSIADLBQFVMY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
220.146

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
220.307

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC(=O)C=C(C1=O)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
34.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.146

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
