5914128
  -OEChem-05261305272D

 41 43  0     0  0  0  0  0  0999 V2000
    5.8550    2.1767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279    0.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -0.9502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817   -0.6925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -1.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -1.5786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.9584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5079   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -2.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910   -0.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379   -0.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648   -0.1346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5914128

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGgAAAAAADASAmAIyCIAABACIAqDSCAACAAAkAAAIiAEACMgIJjKANRiAMQAkwAEIqYeIyOCOwAACAAAQAACAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[(E)-(4,6-dimethyl-1-oxo-indan-2-ylidene)methyl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-(5,7-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME>
methyl 2-[(E)-(5,7-dimethyl-3-oxo-1H-inden-2-ylidene)methyl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[(E)-(5,7-dimethyl-3-oxidanylidene-1H-inden-2-ylidene)methyl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-(1-keto-4,6-dimethyl-indan-2-ylidene)methyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18O3/c1-12-8-13(2)17-11-15(19(21)18(17)9-12)10-14-6-4-5-7-16(14)20(22)23-3/h4-10H,11H2,1-3H3/b15-10+

> <PUBCHEM_IUPAC_INCHIKEY>
MYOYKPSCVFGEAR-XNTDXEJSSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
306.125594

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18O3

> <PUBCHEM_MOLECULAR_WEIGHT>
306.35512

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2CC(=CC3=CC=CC=C3C(=O)OC)C(=O)C2=C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C/C(=C\C3=CC=CC=C3C(=O)OC)/C(=O)C2=C1)C

> <PUBCHEM_CACTVS_TPSA>
43.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.125594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
31

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
11  12  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  6  8
4  8  8
6  10  8
8  12  8

$$$$