316554
  -OEChem-04262423592D

 27 27  0     1  0  0  0  0  0999 V2000
    3.7601   -0.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9511   -1.0684    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -0.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -1.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -1.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -0.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -2.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -2.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -2.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495    0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -0.1697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -1.3490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382    0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2461    2.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    2.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0061    2.0194    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  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
316554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
76.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAOgAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-2-propyl-cyclopentane

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2-propylcyclopentane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-2-propylcyclopentane

> <PUBCHEM_IUPAC_NAME>
1-methyl-2-propylcyclopentane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-2-propyl-cyclopentane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methyl-2-propyl-cyclopentane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H18/c1-3-5-9-7-4-6-8(9)2/h8-9H,3-7H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ADQJFBQXLAAVQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
126.140850574

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18

> <PUBCHEM_MOLECULAR_WEIGHT>
126.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1CCCC1C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1CCCC1C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.140850574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  6  3
2  7  3

$$$$