51063206
  -OEChem-04252406002D

 49 53  0     0  0  0  0  0  0999 V2000
   11.5010   -2.5801    0.0000 I   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
    6.9192   -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
    3.7320    2.0000    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
    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
    2.8660    2.5000    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
   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
    4.2690    2.3100    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
    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
    2.8660    3.1200    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
   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
  1 31  1  0  0  0  0
  2 13  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  2  0  0  0  0
 10 34  1  0  0  0  0
 11 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  2  0  0  0  0
 19 37  1  0  0  0  0
 20 26  1  0  0  0  0
 20 38  1  0  0  0  0
 21 27  2  0  0  0  0
 21 39  1  0  0  0  0
 22 28  1  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 30  2  0  0  0  0
 24 42  1  0  0  0  0
 25 30  1  0  0  0  0
 25 43  1  0  0  0  0
 26 31  2  0  0  0  0
 26 44  1  0  0  0  0
 27 31  1  0  0  0  0
 27 45  1  0  0  0  0
 28 32  2  0  0  0  0
 28 46  1  0  0  0  0
 29 32  1  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51063206

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
665

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAgAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFgB9AAAHgAgAAAADAyDngQ10LcMGACoA6RzZACCgCk3AqAJ2CG4ZNiIKPrA3fGEJYhogALIyecci8C+AAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(5-benzoyl-3-phenyl-7-pyrrolo[1,2-c]pyrimidinyl)-(4-iodophenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5-benzoyl-3-phenylpyrrolo[1,2-c]pyrimidin-7-yl)-(4-iodophenyl)methanone

> <PUBCHEM_IUPAC_NAME>
(5-benzoyl-3-phenylpyrrolo[1,2-c]pyrimidin-7-yl)-(4-iodophenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-iodophenyl)-[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)-(4-iodophenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H17IN2O2/c28-21-13-11-20(12-14-21)27(32)25-15-22(26(31)19-9-5-2-6-10-19)24-16-23(29-17-30(24)25)18-7-3-1-4-8-18/h1-17H

> <PUBCHEM_IUPAC_INCHIKEY>
IPGGZTMURIZURU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
528.03348

> <PUBCHEM_MOLECULAR_FORMULA>
C27H17IN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
528.3

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

> <PUBCHEM_CACTVS_TPSA>
51.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
528.03348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
15  18  8
15  19  8
16  22  8
16  23  8
17  20  8
17  21  8
18  24  8
19  25  8
20  26  8
21  27  8
22  28  8
23  29  8
24  30  8
25  30  8
26  31  8
27  31  8
28  32  8
29  32  8
4  12  8
4  6  8
4  8  8
5  11  8
5  12  8
6  10  8
6  7  8
7  9  8
8  9  8

$$$$