7461
  DSViewer          3D                             0

 26 26  0  0  0  0  0  0  0  0999 V2000
    2.8782    2.5114    0.0430 C   0  0  0  0  0  0  0  0  0  1
    2.8734    0.9999    0.0274 C   0  0  0  0  0  0  0  0  0  2
    1.5529    0.2742    0.0307 C   0  0  0  0  0  0  0  0  0  3
    4.1673   -1.1432    0.0092 C   0  0  0  0  0  0  0  0  0  4
    4.0396    0.3542    0.0200 C   0  0  0  0  0  0  0  0  0  5
    2.8488   -1.8639    0.0076 C   0  0  0  0  0  0  0  0  0  6
    1.6818   -1.2222    0.0173 C   0  0  0  0  0  0  0  0  0  7
    4.1347    3.0593   -0.6642 C   0  0  0  0  0  0  0  0  0  8
    1.5819    3.0732   -0.5761 C   0  0  0  0  0  0  0  0  0  9
    2.8467   -3.3644   -0.0053 C   0  0  0  0  0  0  0  0  0 10
    2.9199    2.8347    1.0929 H   0  0  0  0  0  0  0  0  0 11
    1.0045    0.5635    0.9272 H   0  0  0  0  0  0  0  0  0 12
    0.9919    0.5783   -0.8530 H   0  0  0  0  0  0  0  0  0 13
    4.7193   -1.4346   -0.8844 H   0  0  0  0  0  0  0  0  0 14
    4.7238   -1.4470    0.8958 H   0  0  0  0  0  0  0  0  0 15
    4.9543    0.9470    0.0218 H   0  0  0  0  0  0  0  0  0 16
    0.7683   -1.8167    0.0156 H   0  0  0  0  0  0  0  0  0 17
    1.6100    4.1625   -0.5530 H   0  0  0  0  0  0  0  0  0 18
    0.7231    2.7202   -0.0050 H   0  0  0  0  0  0  0  0  0 19
    1.4952    2.7344   -1.6085 H   0  0  0  0  0  0  0  0  0 20
    4.1187    4.1489   -0.6419 H   0  0  0  0  0  0  0  0  0 21
    4.1477    2.7177   -1.6992 H   0  0  0  0  0  0  0  0  0 22
    5.0268    2.6989   -0.1519 H   0  0  0  0  0  0  0  0  0 23
    1.8188   -3.7268   -0.0049 H   0  0  0  0  0  0  0  0  0 24
    3.3630   -3.7365    0.8796 H   0  0  0  0  0  0  0  0  0 25
    3.3569   -3.7213   -0.9000 H   0  0  0  0  0  0  0  0  0 26
  1  2  1  0  0  0
  1  8  1  0  0  0
  1  9  1  0  0  0
  1 11  1  0  0  0
  2  3  1  0  0  0
  2  5  2  0  0  0
  3  7  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 14  1  0  0  0
  4 15  1  0  0  0
  5 16  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7 17  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  8 23  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
171

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAIAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isopropyl-4-methyl-cyclohexa-1,4-diene

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-4-propan-2-ylcyclohexa-1,4-diene

> <PUBCHEM_IUPAC_NAME>
1-methyl-4-propan-2-ylcyclohexa-1,4-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-propan-2-yl-cyclohexa-1,4-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropyl-4-methyl-cyclohexa-1,4-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,7-8H,5-6H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
YKFLAYDHMOASIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
136.125

> <PUBCHEM_MOLECULAR_FORMULA>
C10H16

> <PUBCHEM_MOLECULAR_WEIGHT>
136.234

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(=CC1)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(=CC1)C(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
136.125

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$
