13222208
  -OEChem-05112413062D

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    7.2848    3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622    3.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0695   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7094    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7962   -3.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758    3.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0477   -0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6876    0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3567    0.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7978    1.2792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -1.8754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    0.7931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5406    4.3778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625   -1.2705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8792    1.4741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9632    0.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
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  3 26  1  0  0  0  0
  4  6  2  0  0  0  0
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 26 46  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
13222208

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAAAB9AAAHgAAAAAADAzBngQ8wJMMEACoA7R3RACCgCA3AiAI2CG4ZNgIIPLA1fGEJQhggADIyYcYicCegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3,5-diphenyl-1-(4-pyridyl)pyrrol-2-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(3,5-diphenyl-1-pyridin-4-yl-2-pyrrolyl)-phenylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3,5-diphenyl-1-pyridin-4-ylpyrrol-2-yl)-phenylmethanone

> <PUBCHEM_IUPAC_NAME>
(3,5-diphenyl-1-pyridin-4-ylpyrrol-2-yl)-phenylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3,5-diphenyl-1-pyridin-4-yl-pyrrol-2-yl)-phenyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3,5-diphenyl-1-(4-pyridyl)pyrrol-2-yl]-phenyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H20N2O/c31-28(23-14-8-3-9-15-23)27-25(21-10-4-1-5-11-21)20-26(22-12-6-2-7-13-22)30(27)24-16-18-29-19-17-24/h1-20H

> <PUBCHEM_IUPAC_INCHIKEY>
OLOKDNHFEFMPSU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
400.157563266

> <PUBCHEM_MOLECULAR_FORMULA>
C28H20N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
400.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=CC(=C(N2C3=CC=NC=C3)C(=O)C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=CC(=C(N2C3=CC=NC=C3)C(=O)C4=CC=CC=C4)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
34.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.157563266

> <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>
10  15  8
10  16  8
12  23  8
12  24  8
13  19  8
14  20  8
15  21  8
16  22  8
17  25  8
18  26  8
19  27  8
2  4  8
2  5  8
20  27  8
21  28  8
22  28  8
23  29  8
24  30  8
29  31  8
3  25  8
3  26  8
30  31  8
4  6  8
5  7  8
6  7  8
8  17  8
8  18  8
9  13  8
9  14  8

$$$$