10041
  -OEChem-04162417592D

 17 16  0     0  0  0  0  0  0999 V2000
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.5560    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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10041

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
15.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADgCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
neopentane

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropane

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethylpropane

> <PUBCHEM_IUPAC_NAME>
2,2-dimethylpropane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethylpropane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
neopentane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H12/c1-5(2,3)4/h1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
CRSOQBOWXPBRES-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
72.093900383

> <PUBCHEM_MOLECULAR_FORMULA>
C5H12

> <PUBCHEM_MOLECULAR_WEIGHT>
72.15

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
72.093900383

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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

$$$$