59033961
  -OEChem-05082400102D

 28 24  0     0  0  0  0  0  0999 V2000
    3.7320   -1.0485    0.0000 Ti  0  2  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -1.9145    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5485    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220   -2.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306   -2.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.0855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0730   -1.1501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.8438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.9884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  CHG  3   1   2   5  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
59033961

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAIAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAACASggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEAABAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
carbanide;ethyl (Z)-3-hydroxybut-2-enoate;titanium(2+)

> <PUBCHEM_IUPAC_CAS_NAME>
carbanide;(Z)-3-hydroxy-2-butenoic acid ethyl ester;titanium(2+)

> <PUBCHEM_IUPAC_NAME_MARKUP>
carbanide;ethyl (<I>Z</I>)-3-hydroxybut-2-enoate;titanium(2+)

> <PUBCHEM_IUPAC_NAME>
carbanide;ethyl (Z)-3-hydroxybut-2-enoate;titanium(2+)

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
carbanide;ethyl (Z)-3-oxidanylbut-2-enoate;titanium(2+)

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbanide;(Z)-3-hydroxybut-2-enoic acid ethyl ester;titanium(2+)

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H10O3.2CH3.Ti/c1-3-9-6(8)4-5(2)7;;;/h4,7H,3H2,1-2H3;2*1H3;/q;2*-1;+2/b5-4-;;;

> <PUBCHEM_IUPAC_INCHIKEY>
JZWQAPIOCITYBU-OAWHIZORSA-N

> <PUBCHEM_EXACT_MASS>
208.0578850

> <PUBCHEM_MOLECULAR_FORMULA>
C8H16O3Ti

> <PUBCHEM_MOLECULAR_WEIGHT>
208.08

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

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

> <PUBCHEM_CACTVS_TPSA>
46.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
208.0578850

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
1  2  6
1  3  6
1  5  6
1  6  6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$