62385
  DSViewer          3D                             0

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.7855    0.9146    0.0002 C   0  0  0  0  0  0  0  0  0  1
    2.7947   -1.8824   -0.0002 C   0  0  0  0  0  0  0  0  0  2
    1.6341    0.2440    0.0002 C   0  0  0  0  0  0  0  0  0  3
    4.0572    0.1853    0.0000 C   0  0  0  0  0  0  0  0  0  4
    2.7810    2.3796    0.0005 C   0  0  0  0  0  0  0  0  0  5
    1.6389   -1.2202   -0.0000 C   0  0  0  0  0  0  0  0  0  6
    4.0613   -1.1465   -0.0002 C   0  0  0  0  0  0  0  0  0  7
    2.7992   -3.3830   -0.0004 C   0  0  0  0  0  0  0  0  0  8
    4.0786    3.1355    0.0005 C   0  0  0  0  0  0  0  0  0  9
    1.6266    3.0432    0.0007 C   0  0  0  0  0  0  0  0  0 10
    0.6882    0.7857    0.0004 H   0  0  0  0  0  0  0  0  0 11
    4.9995    0.7331    0.0001 H   0  0  0  0  0  0  0  0  0 12
    0.6968   -1.7683   -0.0000 H   0  0  0  0  0  0  0  0  0 13
    5.0068   -1.6887   -0.0003 H   0  0  0  0  0  0  0  0  0 14
    3.8277   -3.7438   -0.0006 H   0  0  0  0  0  0  0  0  0 15
    2.2865   -3.7483   -0.8903 H   0  0  0  0  0  0  0  0  0 16
    2.2867   -3.7486    0.8894 H   0  0  0  0  0  0  0  0  0 17
    3.8758    4.2064    0.0007 H   0  0  0  0  0  0  0  0  0 18
    4.6515    2.8749   -0.8895 H   0  0  0  0  0  0  0  0  0 19
    4.6516    2.8746    0.8903 H   0  0  0  0  0  0  0  0  0 20
    0.6837    2.4965    0.0006 H   0  0  0  0  0  0  0  0  0 21
    1.6246    4.1332    0.0008 H   0  0  0  0  0  0  0  0  0 22
  1  3  2  0  0  0
  1  4  1  0  0  0
  1  5  1  0  0  0
  2  6  2  0  0  0
  2  7  1  0  0  0
  2  8  1  0  0  0
  3  6  1  0  0  0
  3 11  1  0  0  0
  4  7  2  0  0  0
  4 12  1  0  0  0
  5  9  1  0  0  0
  5 10  2  0  0  0
  6 13  1  0  0  0
  7 14  1  0  0  0
  8 15  1  0  0  0
  8 16  1  0  0  0
  8 17  1  0  0  0
  9 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62385

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
116

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADACAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-isopropenyl-4-methyl-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-4-(1-methylethenyl)benzene

> <PUBCHEM_IUPAC_NAME>
1-methyl-4-prop-1-en-2-ylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-prop-1-en-2-yl-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-isopropenyl-4-methyl-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12/c1-8(2)10-6-4-9(3)5-7-10/h4-7H,1H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
MMSLOZQEMPDGPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
132.094

> <PUBCHEM_MOLECULAR_FORMULA>
C10H12

> <PUBCHEM_MOLECULAR_WEIGHT>
132.202

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
132.094

> <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

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  4  8
2  6  8
2  7  8
3  6  8
4  7  8

$$$$
