58252576
  -OEChem-04262414142D

 29 30  0     0  0  0  0  0  0999 V2000
    3.7320    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    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
    7.2764    0.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    0.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -1.8940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  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 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58252576

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
257

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB4AAAHgAAAAAADgzBlgQ/0LcMGACoAbR3ZACCgCk3AqAJ2CG4ZNiIKPLA3fGEJQhogALIyacciMCNAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethyl-1-pyrrolo[1,2-c]pyrimidin-3-yl-propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethyl-1-(3-pyrrolo[1,2-c]pyrimidinyl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethyl-1-pyrrolo[1,2-c]pyrimidin-3-ylpropan-1-one

> <PUBCHEM_IUPAC_NAME>
2,2-dimethyl-1-pyrrolo[1,2-c]pyrimidin-3-ylpropan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethyl-1-pyrrolo[1,2-c]pyrimidin-3-yl-propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethyl-1-pyrrolo[1,2-c]pyrimidin-3-yl-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H14N2O/c1-12(2,3)11(15)10-7-9-5-4-6-14(9)8-13-10/h4-8H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LYGLAQGJZXVSKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
202.110613074

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
202.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)C1=CC2=CC=CN2C=N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)C1=CC2=CC=CN2C=N1

> <PUBCHEM_CACTVS_TPSA>
34.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.110613074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  13  8
13  15  8
14  15  8
2  10  8
2  12  8
2  14  8
3  12  8
3  9  8
9  11  8

$$$$