60196424
  -OEChem-05052422232D

 63 58  0     0  0  0  0  0  0999 V2000
    7.7262    0.0000    0.0000 Ti  0  0  0  0  0  0  0  0  0  0  0  0
    7.0191    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0191   -0.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7794    1.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -1.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3311   -0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1213    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2779    1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5708    2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2438    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8816   -2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2086   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3992    0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0532   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581   -0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1063    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461   -1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3801   -0.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7453    1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7071   -1.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4524    2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4202    0.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0322   -0.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6790    1.5126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7361   -1.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2728    1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -1.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092    2.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    2.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324    1.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4043    1.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427    2.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0834    2.5307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432   -2.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3200   -2.8186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3200   -1.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0481   -1.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6097   -2.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -2.5307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592   -0.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185   -1.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2569   -0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3932    0.6781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339    1.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1955    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9459    1.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5065   -1.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4833    0.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2532    0.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9691   -0.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1992   -0.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8908    1.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8908    2.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0140    2.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -1.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5616   -2.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4384   -2.4904    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 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 17  1  0  0  0  0
  5 33  1  0  0  0  0
  6 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  9 23  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 52  1  0  0  0  0
 21 23  1  0  0  0  0
 21 53  1  0  0  0  0
 24 26  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 26 60  1  0  0  0  0
 27 61  1  0  0  0  0
 27 62  1  0  0  0  0
 27 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196424

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4PAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAABgCIACDSCAAAAAAAIAAACAAAAEAAFAAAIQACEAAAAAAAIQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (E)-3-hydroxybut-2-enoate;propan-2-ol;titanium

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-hydroxy-2-butenoic acid ethyl ester;2-propanol;titanium

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (<I>E</I>)-3-hydroxybut-2-enoate;propan-2-ol;titanium

> <PUBCHEM_IUPAC_NAME>
ethyl (E)-3-hydroxybut-2-enoate;propan-2-ol;titanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (E)-3-oxidanylbut-2-enoate;propan-2-ol;titanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-hydroxybut-2-enoic acid ethyl ester;propan-2-ol;titanium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C6H10O3.2C3H8O.Ti/c2*1-3-9-6(8)4-5(2)7;2*1-3(2)4;/h2*4,7H,3H2,1-2H3;2*3-4H,1-2H3;/b2*5-4+;;;

> <PUBCHEM_IUPAC_INCHIKEY>
NWNRYEJYSHNVFY-NZTFDADUSA-N

> <PUBCHEM_EXACT_MASS>
428.1889588

> <PUBCHEM_MOLECULAR_FORMULA>
C18H36O8Ti

> <PUBCHEM_MOLECULAR_WEIGHT>
428.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.CC(C)O.CC(C)O.[Ti]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)/C=C(/O)\C.CCOC(=O)/C=C(/O)\C.CC(O)C.CC(O)C.[Ti]

> <PUBCHEM_CACTVS_TPSA>
134

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.1889588

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$