58802936
  -OEChem-05112415252D

 68 65  0     0  0  0  0  0  0999 V2000
   10.6603    6.7306    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4693    7.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8512    7.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -8.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1603    8.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1603    8.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -3.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -5.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -4.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -5.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -6.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -6.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    2.8132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.1229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -6.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -6.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    2.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -8.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -7.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    4.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    3.6229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -8.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -8.8064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7667    8.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0954    8.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251    8.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5538    8.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0589    7.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616    7.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    5.4206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 24  1  0  0  0  0
  3 66  1  0  0  0  0
  4 25  1  0  0  0  0
  4 67  1  0  0  0  0
  5 26  1  0  0  0  0
  5 68  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 18  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 20  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 22  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
 24 25  1  0  0  0  0
 24 62  1  0  0  0  0
 24 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58802936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4OAAAAAIAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICCAAABgAIAAAACAAAAAAAAAAAAAAAAAAREAIAAAAAAAAEAAAFAAGAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethylene glycol;heptadecyl hydrogen carbonate;titanium

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid heptadecyl ester;ethane-1,2-diol;titanium

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethane-1,2-diol;heptadecyl hydrogen carbonate;titanium

> <PUBCHEM_IUPAC_NAME>
ethane-1,2-diol;heptadecyl hydrogen carbonate;titanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethane-1,2-diol;heptadecyl hydrogen carbonate;titanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid heptadecyl ester;ethylene glycol;titanium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H36O3.C2H6O2.Ti/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-18(19)20;3-1-2-4;/h2-17H2,1H3,(H,19,20);3-4H,1-2H2;

> <PUBCHEM_IUPAC_INCHIKEY>
SFFNYKLZXZNODS-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
410.2511651

> <PUBCHEM_MOLECULAR_FORMULA>
C20H42O5Ti

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCCCCOC(=O)O.C(CO)O.[Ti]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCCCCOC(=O)O.C(CO)O.[Ti]

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.2511651

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  3  6
1  4  6
1  5  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$