21956663
  -OEChem-05082406412D

 14 13  0     0  0  0  0  0  0999 V2000
    2.0000   -0.8170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5490    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    0.2199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21956663

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
52.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgAAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAIAAAAADQKAAIACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,1-trichloro-2-methyl-propane

> <PUBCHEM_IUPAC_CAS_NAME>
1,1,1-trichloro-2-methylpropane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,1,1-trichloro-2-methylpropane

> <PUBCHEM_IUPAC_NAME>
1,1,1-trichloro-2-methylpropane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1,1-tris(chloranyl)-2-methyl-propane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,1-trichloro-2-methyl-propane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H7Cl3/c1-3(2)4(5,6)7/h3H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OVPSCJQGEKUHQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
159.961333

> <PUBCHEM_MOLECULAR_FORMULA>
C4H7Cl3

> <PUBCHEM_MOLECULAR_WEIGHT>
161.45

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

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

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
159.961333

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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

$$$$