59729833
  -OEChem-05052412492D

 17 14  0     0  0  0  0  0  0999 V2000
    4.5981   -0.0600    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  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
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59729833

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
15

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
carbanide;propan-2-ol;titanium

> <PUBCHEM_IUPAC_CAS_NAME>
carbanide;2-propanol;titanium

> <PUBCHEM_IUPAC_NAME_MARKUP>
carbanide;propan-2-ol;titanium

> <PUBCHEM_IUPAC_NAME>
carbanide;propan-2-ol;titanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
carbanide;propan-2-ol;titanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbanide;propan-2-ol;titanium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H8O.CH3.Ti/c1-3(2)4;;/h3-4H,1-2H3;1H3;/q;-1;

> <PUBCHEM_IUPAC_INCHIKEY>
AYIUBTFLEMADRC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
123.0289306

> <PUBCHEM_MOLECULAR_FORMULA>
C4H11OTi-

> <PUBCHEM_MOLECULAR_WEIGHT>
123.00

> <PUBCHEM_OPENEYE_CAN_SMILES>
[CH3-].CC(C)O.[Ti]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[CH3-].CC(C)O.[Ti]

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
123.0289306

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  6  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$