56588184
  -OEChem-05102421212D

 48 50  0     0  0  0  0  0  0999 V2000
    8.1654   -0.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    1.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    2.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    0.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3698    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0315    1.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    2.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8586    1.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9045    2.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0289    2.1206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9090   -0.1672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7846   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8305    0.6625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4923    2.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6166    2.1947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708    1.3190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.0833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330    2.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    2.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -3.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    2.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    3.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    2.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 15  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 36  1  0  0  0  0
  4 12  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
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 16 19  1  0  0  0  0
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 17 40  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588184

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgAQAAAADgyBngAzsJLJkACoA6ZyZACCgCmnACAImSGgRNiIIHrAlbGEIYhggALIyecci8CvgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethyl-propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethyl-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-amino-5-benzoyl-4-phenyl-1<I>H</I>-pyrrol-3-yl)-2,2-dimethylpropan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethylpropan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-azanyl-4-phenyl-5-(phenylcarbonyl)-1H-pyrrol-3-yl]-2,2-dimethyl-propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2-amino-5-benzoyl-4-phenyl-1H-pyrrol-3-yl)-2,2-dimethyl-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22N2O2/c1-22(2,3)20(26)17-16(14-10-6-4-7-11-14)18(24-21(17)23)19(25)15-12-8-5-9-13-15/h4-13,24H,23H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
JTAHPNRWPXXNIO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
346.168127949

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
346.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C(=O)C1=C(NC(=C1C2=CC=CC=C2)C(=O)C3=CC=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C(=O)C1=C(NC(=C1C2=CC=CC=C2)C(=O)C3=CC=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
346.168127949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
16  19  8
17  20  8
18  22  8
18  23  8
19  21  8
20  21  8
22  24  8
23  25  8
24  26  8
25  26  8
3  12  8
3  13  8
6  12  8
6  8  8
8  13  8

$$$$