53299926
  -OEChem-04262409452D

 54 57  0     0  0  0  0  0  0999 V2000
    2.0000   -1.9203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.9203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.9203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5895   -0.8965    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7207   -2.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120   -0.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024    1.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0078   -0.9850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4820    0.9351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -0.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3606   -0.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9593    0.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0297   -1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9811    0.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6721    1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6770   -1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320   -2.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6551   -1.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6940    1.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412    2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3242   -2.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3850    2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    3.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0541    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3024   -2.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9423   -0.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6114   -1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6376    1.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -1.6103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631   -3.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1994   -0.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1512   -2.0567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9092   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2690   -3.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5468    1.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -4.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    1.2654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9477    2.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1326   -2.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5493   -0.1084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7785    2.8061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    3.6732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8625    4.0100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7172   -2.5162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1339    0.2284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 35  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 36  1  0  0  0  0
  8 16  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  9 14  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 24  1  0  0  0  0
 19 38  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 46  1  0  0  0  0
 27 31  2  0  0  0  0
 27 47  1  0  0  0  0
 28 33  1  0  0  0  0
 28 48  1  0  0  0  0
 29 34  2  0  0  0  0
 29 49  1  0  0  0  0
 30 32  2  0  0  0  0
 30 50  1  0  0  0  0
 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 32 52  1  0  0  0  0
 33 35  2  0  0  0  0
 33 53  1  0  0  0  0
 34 35  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299926

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
735

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHwAQAAAADAzBnhwxsJLJkACoA6dydACCgCmnACAImaGoRNiIIHrA1bGEIYhghgLIyecci8CugAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-benzoyl-N-(4-fluorobenzyl)-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H19F4N3O2/c27-17-12-10-15(11-13-17)14-32-25(35)21-20(18-8-4-5-9-19(18)26(28,29)30)22(33-24(21)31)23(34)16-6-2-1-3-7-16/h1-13,33H,14,31H2,(H,32,35)

> <PUBCHEM_IUPAC_INCHIKEY>
HWLNAWOTBZTWDC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
481.14133951

> <PUBCHEM_MOLECULAR_FORMULA>
C26H19F4N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
481.4

> <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=CC=CC=C4C(F)(F)F

> <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=CC=CC=C4C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.14133951

> <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  11  8
10  12  8
11  14  8
13  15  8
13  18  8
15  19  8
18  23  8
19  24  8
20  26  8
20  27  8
23  24  8
25  28  8
25  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
7  12  8
7  14  8

$$$$