56588219
  -OEChem-04232403142D

 52 56  0     0  0  0  0  0  0999 V2000
    2.0000    0.3440    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    2.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6303    0.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2398   -1.0457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603   -0.9525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5763    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5818    0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830   -0.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9423    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739   -0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9423    2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    1.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9611   -0.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2102    2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8362    3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701   -1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7423    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7423    2.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2653    1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2483   -1.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6010   -2.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5573   -2.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9100   -3.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782    0.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8882   -3.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3046   -1.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733    1.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    0.7484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0762    4.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6733    3.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    4.0576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3955   -1.5691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9587   -0.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2780    1.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2780    3.2359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4569    2.3005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403   -0.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6632   -1.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9946   -2.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8723    1.9637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4557   -0.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1638   -2.8234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4952   -3.6905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0798   -4.0273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 34  1  0  0  0  0
  5 11  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 19  2  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
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 23 43  1  0  0  0  0
 24 28  1  0  0  0  0
 24 44  1  0  0  0  0
 25 29  2  0  0  0  0
 25 45  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 32  2  0  0  0  0
 28 48  1  0  0  0  0
 29 32  1  0  0  0  0
 29 49  1  0  0  0  0
 30 33  2  0  0  0  0
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 31 33  1  0  0  0  0
 31 51  1  0  0  0  0
 33 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588219

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAEAAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAADB1AAAHgBQAAABrAyBngAxsNLJkACoA6ZyZACCgCmnACQImSGgRPiIIHrAlbGEIYhggALIy/cci8CuggACAAAQAAAEAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-amino-5-benzoyl-4-(1-naphthyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[2-amino-5-benzoyl-4-(1-naphthalenyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2-amino-5-benzoyl-4-naphthalen-1-yl-1<I>H</I>-pyrrol-3-yl)-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_NAME>
(2-amino-5-benzoyl-4-naphthalen-1-yl-1H-pyrrol-3-yl)-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-azanyl-4-naphthalen-1-yl-5-(phenylcarbonyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-5-benzoyl-4-(1-naphthyl)-1H-pyrrol-3-yl]-(4-bromophenyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H19BrN2O2/c29-20-15-13-19(14-16-20)26(32)24-23(22-12-6-10-17-7-4-5-11-21(17)22)25(31-28(24)30)27(33)18-8-2-1-3-9-18/h1-16,31H,30H2

> <PUBCHEM_IUPAC_INCHIKEY>
UHTFVWXVVDSQJF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.5

> <PUBCHEM_EXACT_MASS>
494.06299

> <PUBCHEM_MOLECULAR_FORMULA>
C28H19BrN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
495.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)C3=CC=C(C=C3)Br)C4=CC=CC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)C3=CC=C(C=C3)Br)C4=CC=CC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
76

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
494.06299

> <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>
10  12  8
10  16  8
12  17  8
12  19  8
13  18  8
16  22  8
17  18  8
19  23  8
20  24  8
20  25  8
21  26  8
21  27  8
22  23  8
24  28  8
25  29  8
26  30  8
27  31  8
28  32  8
29  32  8
30  33  8
31  33  8
4  11  8
4  9  8
6  8  8
6  9  8
7  10  8
7  13  8
8  11  8

$$$$