13929361
  -OEChem-04232410102D

 33 34  0     0  0  0  0  0  0999 V2000
    4.3211   -1.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9459   -1.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7612   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8181   -1.8044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526   -1.3256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0738   -0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1546   -1.8421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6334   -2.5767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3679   -2.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7803   -0.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3015    0.5937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670    0.1149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    2.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    0.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 14 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13929361

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
279

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB4AAAHgAAAAAADgzBngQ+wLMMGACoA7R3RACCgCA3AiAI2CG4ZNgIIPLAlbGEIQhggADIyQcYicCfAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethyl-1-(2-methylindolizin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-1-(2-methyl-3-indolizinyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethyl-1-(2-methylindolizin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
2,2-dimethyl-1-(2-methylindolizin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethyl-1-(2-methylindolizin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-1-(2-methylindolizin-3-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO/c1-10-9-11-7-5-6-8-15(11)12(10)13(16)14(2,3)4/h5-9H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
POZOTDTYPVOSBT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
215.131014166

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17NO

> <PUBCHEM_MOLECULAR_WEIGHT>
215.29

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N2C=CC=CC2=C1)C(=O)C(C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N2C=CC=CC2=C1)C(=O)C(C)(C)C

> <PUBCHEM_CACTVS_TPSA>
21.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
215.131014166

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  14  8
12  15  8
14  16  8
15  16  8
2  10  8
2  12  8
2  4  8
4  6  8
6  11  8

$$$$