60140950
  -OEChem-04252406422D

 20 18  0     1  0  0  0  0  0999 V2000
    5.4641    0.9815    0.0000 Y   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0185    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    0.4815    0.0000 C   0  5  3  0  0  0  0  0  0  0  0  0
    2.8660    0.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.0185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5611   -0.6945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4081   -0.9214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -0.0745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  CHG  1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
60140950

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
27.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgAAAAAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylpentane;yttrium

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylpentane;yttrium

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylpentane;yttrium

> <PUBCHEM_IUPAC_NAME>
3-methylpentane;yttrium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylpentane;yttrium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylpentane;yttrium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H13.Y/c1-4-6(3)5-2;/h4,6H,5H2,1-3H3;/q-1;

> <PUBCHEM_IUPAC_INCHIKEY>
TTXXCLKHZNOHSI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
174.007564

> <PUBCHEM_MOLECULAR_FORMULA>
C6H13Y-

> <PUBCHEM_MOLECULAR_WEIGHT>
174.07

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)[CH-]C.[Y]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)[CH-]C.[Y]

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
174.007564

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  3  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  5  3

$$$$