53301735
  -OEChem-04262412042D

 51 54  0     0  0  0  0  0  0999 V2000
    6.1974   -3.4776    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1654   -0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    2.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7006    1.4702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2852    2.8702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    2.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374    0.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -0.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948    1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3314   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634   -1.9776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -2.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    2.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459    1.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    2.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    3.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0890    2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8811    3.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    2.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5717    2.0767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -0.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -0.6676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606    0.6138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1403    0.7795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0330    3.4366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9018    2.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945   -2.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6004   -2.2877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918    2.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142    0.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5973    3.0001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4748    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    3.7240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    1.6388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7472    3.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8012    4.0841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6787    1.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3419    3.5835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  1  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 20  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 23 27  2  0  0  0  0
 23 43  1  0  0  0  0
 24 29  1  0  0  0  0
 24 44  1  0  0  0  0
 25 30  2  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301735

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
610

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHwAQAAAADAzBngwxsJLJkACoA6dydACCgCmnACAImaGoRNiIIHrA1bGEIYhghgLIyecci8CugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-benzoyl-N-benzyl-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-benzoyl-4-(4-fluorophenyl)-N-(phenylmethyl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-5-benzoyl-<I>N</I>-benzyl-4-(4-fluorophenyl)-1<I>H</I>-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-amino-5-benzoyl-N-benzyl-4-(4-fluorophenyl)-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-4-(4-fluorophenyl)-5-(phenylcarbonyl)-N-(phenylmethyl)-1H-pyrrole-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20FN3O2/c26-19-13-11-17(12-14-19)20-21(25(31)28-15-16-7-3-1-4-8-16)24(27)29-22(20)23(30)18-9-5-2-6-10-18/h1-14,29H,15,27H2,(H,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
BXLPDVXRJUXXSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
413.15395505

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20FN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
413.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC(=O)C2=C(NC(=C2C3=CC=C(C=C3)F)C(=O)C4=CC=CC=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC(=O)C2=C(NC(=C2C3=CC=C(C=C3)F)C(=O)C4=CC=CC=C4)N

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
413.15395505

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

$$$$