15811847
  -OEChem-04182419192D

 45 48  0     0  0  0  0  0  0999 V2000
    6.9192   -2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    2.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334   -0.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225   -2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5010   -2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    0.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621   -3.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -0.3187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6934    1.6639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1722    2.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4377    2.8772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473   -3.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259   -0.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3732   -2.8777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1077   -2.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6289   -1.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15811847

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAAAAAADAyBngQ30LcMGACoA6RzZACCgCk3AqAJ2CG4ZNiIKPrA3fGEJYhogALIyecci8C+QAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[7-(4-methylbenzoyl)-3-phenyl-pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[7-[(4-methylphenyl)-oxomethyl]-3-phenyl-5-pyrrolo[1,2-c]pyrimidinyl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[7-(4-methylbenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[7-(4-methylbenzoyl)-3-phenylpyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[7-(4-methylphenyl)carbonyl-3-phenyl-pyrrolo[1,2-c]pyrimidin-5-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-phenyl-7-p-toluoyl-pyrrolo[1,2-c]pyrimidin-5-yl)ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H18N2O2/c1-15-8-10-18(11-9-15)23(27)22-12-19(16(2)26)21-13-20(24-14-25(21)22)17-6-4-3-5-7-17/h3-14H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XTZOLBIYTADEGK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
354.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C23H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C(=O)C2=CC(=C3N2C=NC(=C3)C4=CC=CC=C4)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C(=O)C2=CC(=C3N2C=NC(=C3)C4=CC=CC=C4)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
51.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.136827821

> <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>
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>
14  16  8
14  17  8
15  20  8
15  21  8
16  22  8
17  23  8
19  22  8
19  23  8
20  24  8
21  25  8
24  27  8
25  27  8
3  12  8
3  5  8
3  6  8
4  10  8
4  12  8
5  7  8
5  9  8
6  8  8
7  8  8
9  10  8

$$$$