56588238
  -OEChem-04232423412D

 60 64  0     0  0  0  0  0  0999 V2000
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    9.0122    0.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164    0.9677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218   -1.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -0.9525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    3.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    3.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2946    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9637    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9583    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3242    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3242    2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2182    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6521   -1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2182    3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830   -2.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6302   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2920   -3.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9393   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701   -3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2537    1.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5037    2.3709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3380    3.1505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.1744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9014    0.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130    3.7336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549    3.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4526    2.5372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6183    1.7576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2874    3.8168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    3.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    0.3780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6866   -1.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7775   -1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3406   -0.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2110    0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0552    3.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4582    4.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2110    4.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6600    1.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6600    3.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765   -2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0451   -1.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771   -3.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4617   -4.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 20  2  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 45  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 46  1  0  0  0  0
  5 15  1  0  0  0  0
  5 48  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
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 19 47  1  0  0  0  0
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 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 58  1  0  0  0  0
 32 33  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588238

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
685

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAADB1AAAHgAQAAAADCzBngQxsNLJkACoA6dydACCgCmnACAImaGoRNiIIHrA1bGEIYhglgLIyecci8CugAACAAAQAAAAAAQAACAAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-5-benzoyl-<I>N</I>-cyclohexyl-4-naphthalen-1-yl-1<I>H</I>-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-amino-5-benzoyl-N-cyclohexyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-N-cyclohexyl-4-naphthalen-1-yl-5-(phenylcarbonyl)-1H-pyrrole-3-carboxamide

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H27N3O2/c29-27-24(28(33)30-20-14-5-2-6-15-20)23(22-17-9-13-18-10-7-8-16-21(18)22)25(31-27)26(32)19-11-3-1-4-12-19/h1,3-4,7-13,16-17,20,31H,2,5-6,14-15,29H2,(H,30,33)

> <PUBCHEM_IUPAC_INCHIKEY>
YRVILNDKGBUKGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
437.21032711

> <PUBCHEM_MOLECULAR_FORMULA>
C28H27N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
437.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)NC(=O)C2=C(NC(=C2C3=CC=CC4=CC=CC=C43)C(=O)C5=CC=CC=C5)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)NC(=O)C2=C(NC(=C2C3=CC=CC4=CC=CC=C43)C(=O)C5=CC=CC=C5)N

> <PUBCHEM_CACTVS_TPSA>
88

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.21032711

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
13  14  8
13  15  8
14  16  8
17  18  8
17  19  8
18  21  8
18  22  8
19  23  8
21  24  8
21  26  8
22  27  8
23  24  8
25  29  8
25  30  8
26  28  8
27  28  8
29  31  8
30  32  8
31  33  8
32  33  8
4  15  8
4  16  8

$$$$