10014338
  -OEChem-05102421112D

 30 32  0     0  0  0  0  0  0999 V2000
    5.1871   -1.4404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -2.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798   -0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369    2.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479    1.0591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301   -2.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087    0.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -2.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8939    0.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3972   -1.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10014338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAAAAAADAyBngQ30LcMGACoA6RzZACCgCk3AqAJ2CG4ZNiIKPLA3fGEJQhogALIyacYicCeAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3-methylpyrrolo[1,2-c]pyrimidin-7-yl)-phenyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(3-methyl-7-pyrrolo[1,2-c]pyrimidinyl)-phenylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3-methylpyrrolo[1,2-c]pyrimidin-7-yl)-phenylmethanone

> <PUBCHEM_IUPAC_NAME>
(3-methylpyrrolo[1,2-c]pyrimidin-7-yl)-phenylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3-methylpyrrolo[1,2-c]pyrimidin-7-yl)-phenyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-methylpyrrolo[1,2-c]pyrimidin-7-yl)-phenyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12N2O/c1-11-9-13-7-8-14(17(13)10-16-11)15(18)12-5-3-2-4-6-12/h2-10H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KNXZKRWFSXBKHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
236.094963011

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
236.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=CC=C(N2C=N1)C(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=CC=C(N2C=N1)C(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
34.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.094963011

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12  14  8
12  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  10  8
2  4  8
2  5  8
3  10  8
3  11  8
4  6  8
4  8  8
5  7  8
6  7  8
8  11  8

$$$$