59037776
  -OEChem-04162413542D

 49 44  0     0  0  0  0  0  0999 V2000
    4.5981    0.0000    0.0000 Ti  0  2  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.9401   -0.9397    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882   -1.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9782   -1.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088   -1.1076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0478   -0.3292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9401   -1.5597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4652   -0.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 29  1  0  0  0  0
  4 12  2  0  0  0  0
  4 30  1  0  0  0  0
  5 13  2  0  0  0  0
  5 31  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  CHG  5   1   2   4   1   5   1   8  -1   9  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59037776

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
291

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwOAAAAAIAAAAAAAAAAAAAAAAAAAAgQAAAAAAAAAAAAAAAGgAACAAACASggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEAABAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
carbanide;[(Z)-1-ethoxy-3-hydroxy-but-2-enylidene]oxonium;titanium(2+)

> <PUBCHEM_IUPAC_CAS_NAME>
carbanide;[(Z)-1-ethoxy-3-hydroxybut-2-enylidene]oxonium;titanium(2+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
carbanide;[(<I>Z</I>)-1-ethoxy-3-hydroxybut-2-enylidene]oxidanium;titanium(2+)

> <PUBCHEM_IUPAC_NAME>
carbanide;[(Z)-1-ethoxy-3-hydroxybut-2-enylidene]oxidanium;titanium(2+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
carbanide;[(Z)-1-ethoxy-3-oxidanyl-but-2-enylidene]oxidanium;titanium(2+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbanide;[(Z)-1-ethoxy-3-hydroxy-but-2-enylidene]oxonium;titanium(2+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H10O3.2CH3.Ti/c2*1-3-9-6(8)4-5(2)7;;;/h2*4,7H,3H2,1-2H3;2*1H3;/q;;2*-1;+2/p+2/b2*5-4-;;;

> <PUBCHEM_IUPAC_INCHIKEY>
IERLDKISYWZUMQ-NRFIWDAESA-P

> <PUBCHEM_EXACT_MASS>
340.1365293

> <PUBCHEM_MOLECULAR_FORMULA>
C14H28O6Ti+2

> <PUBCHEM_MOLECULAR_WEIGHT>
340.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
[CH3-].[CH3-].CCOC(=[OH+])C=C(C)O.CCOC(=[OH+])C=C(C)O.[Ti+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[CH3-].[CH3-].CCOC(=[OH+])/C=C(\O)/C.CCOC(=[OH+])/C=C(\O)/C.[Ti+2]

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.1365293

> <PUBCHEM_TOTAL_CHARGE>
2

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  3  6
1  4  6
1  5  6
1  8  6
1  9  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$