7463
  -OEChem-07080814252D

 24 24  0     0  0  0  0  0  0999 V2000
    2.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7463

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
86.2

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADQCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-isopropyl-4-methylbenzene

> <PUBCHEM_IUPAC_NAME>
1-methyl-4-propan-2-ylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-4-propan-2-yl-benzene

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

> <PUBCHEM_NIST_INCHI>
InChI=1/C10H14/c1-8(2)10-6-4-9(3)5-7-10/h4-8H,1-3H3

> <PUBCHEM_CACTVS_XLOGP>
3.9

> <PUBCHEM_EXACT_MASS>
134.10955

> <PUBCHEM_MOLECULAR_FORMULA>
C10H14

> <PUBCHEM_MOLECULAR_WEIGHT>
134.21816

> <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>
134.10955

> <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_SUBSTANCE_ID>
48420962

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
41534

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox HPVISD: EPA High Production Volume Information System (HPV-IS) Data Structure-Index Locator File<a href="http://www.epa.gov/ncct/dsstox/sdf_hpvisd.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit the  HPV-IS <a href="http://iaspub.epa.gov/oppthpv/quicksearch.display?pChem=101580"target="_blank">Chemical Results Webpage</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-isopropyl-4-methylbenzene
99-87-6
Benzene, 1-methyl-4-(1-methylethyl)-

> <PUBCHEM_GENERIC_REGISTRY_NAME>
99-87-6

> <PUBCHEM_XREF_EXT_ID>
41534

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.epa.gov/ncct/dsstox/sdf_hpvisd.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://iaspub.epa.gov/oppthpv/quicksearch.display?pChem=101580

> <PUBCHEM_CID_ASSOCIATIONS>
7463  1

> <PUBCHEM_BONDANNOTATIONS>
2  5  8
2  6  8
5  8  8
6  9  8
7  8  8
7  9  8

$$$$