1251378
  -OEChem-04252407102D

 49 53  0     0  0  0  0  0  0999 V2000
    6.9192    2.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -2.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334   -1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547    3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225    2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225   -2.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4800    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621    3.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407   -0.6278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621   -3.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259    0.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473    3.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259   -0.9619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473   -3.7075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292    2.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292   -2.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  2  0  0  0  0
  9 33  1  0  0  0  0
 10 14  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 35  1  0  0  0  0
 18 24  2  0  0  0  0
 18 36  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 20 26  2  0  0  0  0
 20 38  1  0  0  0  0
 21 27  1  0  0  0  0
 21 39  1  0  0  0  0
 22 28  2  0  0  0  0
 22 40  1  0  0  0  0
 23 29  2  0  0  0  0
 23 41  1  0  0  0  0
 24 29  1  0  0  0  0
 24 42  1  0  0  0  0
 25 30  2  0  0  0  0
 25 43  1  0  0  0  0
 26 30  1  0  0  0  0
 26 44  1  0  0  0  0
 27 31  2  0  0  0  0
 27 45  1  0  0  0  0
 28 31  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1251378

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
631

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHgAAAAAADAyBngQ10LcMGACoA6RzZACCgCk3AqAJ2CG4ZNiIKPrA3fGEJYhogALIyecci8C+AAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
phenyl-[3-phenyl-5-(phenylcarbonyl)pyrrolo[1,2-c]pyrimidin-7-yl]methanone

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H18N2O2/c30-26(20-12-6-2-7-13-20)22-16-25(27(31)21-14-8-3-9-15-21)29-18-28-23(17-24(22)29)19-10-4-1-5-11-19/h1-18H

> <PUBCHEM_IUPAC_INCHIKEY>
AZJONZDHISBXRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.5

> <PUBCHEM_EXACT_MASS>
402.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C27H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC3=C(C=C(N3C=N2)C(=O)C4=CC=CC=C4)C(=O)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC3=C(C=C(N3C=N2)C(=O)C4=CC=CC=C4)C(=O)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
51.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  17  8
14  18  8
15  19  8
15  20  8
16  21  8
16  22  8
17  23  8
18  24  8
19  25  8
20  26  8
21  27  8
22  28  8
23  29  8
24  29  8
25  30  8
26  30  8
27  31  8
28  31  8
3  11  8
3  5  8
3  7  8
4  10  8
4  11  8
5  6  8
5  9  8
6  8  8
7  8  8
9  10  8

$$$$