56588212
  -OEChem-05052406122D

 57 61  0     0  0  0  0  0  0999 V2000
    2.0000    4.0730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7063    2.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   -1.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0020   -1.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0121    1.8588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075   -0.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0846    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711    0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9801   -0.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5020   -0.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8167    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6827    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9507    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9632    1.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7233   -1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8167    2.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5154   -2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5767    0.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8042    2.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5767    2.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5643   -2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2585   -3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    4.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100    2.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3564   -3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506   -4.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995   -4.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    4.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    2.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498   -1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8167   -0.4551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137    1.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8167    2.7849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5514    1.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5695   -0.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4238    2.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8905    3.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5695    2.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430   -0.5685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    0.4995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0185    0.3320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0185    1.9978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1036   -2.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8482   -2.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    4.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2389    1.8704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7667   -3.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5113   -4.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9706   -5.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5653    5.0396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    2.3710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 36  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6 11  1  0  0  0  0
  6 45  1  0  0  0  0
  6 46  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  2  0  0  0  0
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 17 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 23  1  0  0  0  0
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 21 24  1  0  0  0  0
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 29 34  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 54  1  0  0  0  0
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 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588212

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAADB1AAAHwAQAAAADAzBngwxsNLJkACoA6dydACCgCmnACAImaGoRNiIIHrA1bGEIYhghgLIyecci8CuwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-naphthyl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-(2-naphthalenyl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-5-benzoyl-<I>N</I>-[(4-fluorophenyl)methyl]-4-naphthalen-2-yl-1<I>H</I>-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-amino-5-benzoyl-N-[(4-fluorophenyl)methyl]-4-naphthalen-2-yl-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-N-[(4-fluorophenyl)methyl]-4-naphthalen-2-yl-5-(phenylcarbonyl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-benzoyl-N-(4-fluorobenzyl)-4-(2-naphthyl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H22FN3O2/c30-23-14-10-18(11-15-23)17-32-29(35)25-24(22-13-12-19-6-4-5-9-21(19)16-22)26(33-28(25)31)27(34)20-7-2-1-3-8-20/h1-16,33H,17,31H2,(H,32,35)

> <PUBCHEM_IUPAC_INCHIKEY>
MFOZMXJECPGJRH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
463.16960512

> <PUBCHEM_MOLECULAR_FORMULA>
C29H22FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
463.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)NCC3=CC=C(C=C3)F)C4=CC5=CC=CC=C5C=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)NCC3=CC=C(C=C3)F)C4=CC5=CC=CC=C5C=C4

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.16960512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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  12  8
10  14  8
12  13  8
13  15  8
13  20  8
14  18  8
15  18  8
15  22  8
19  26  8
19  27  8
20  23  8
22  25  8
23  25  8
24  28  8
24  29  8
26  30  8
27  31  8
28  33  8
29  34  8
30  32  8
31  32  8
33  35  8
34  35  8
4  11  8
4  9  8
7  8  8
7  9  8
8  11  8

$$$$