56588227
  -OEChem-05072405032D

 44 47  0     0  0  0  0  0  0999 V2000
    6.5313   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5633    3.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8590   -0.0536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    2.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9416    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    1.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076    2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397    2.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737    3.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202    2.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3723   -1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4336    1.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4336    3.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3397    1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3397    2.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213   -1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1155   -2.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -2.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076   -3.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9565   -3.4492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737    0.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2707    2.9589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6737    3.7689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265    0.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4265    3.8035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122    1.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8754    1.3160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8754    2.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605   -1.3871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7051   -1.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7402    3.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084    2.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -2.9717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683   -3.5551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276   -4.0557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 28  1  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  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  2  0  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 16 31  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 25  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56588227

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAADB1AAAHgAQAAAADAyBngAxsNLJkACoA6dydACCgCmnACAImSGgRNiIIHrA1bGEIYhggALIyecci8CuwAACAAAQAACAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H17N3O2/c23-21-18(22(24)27)17(16-11-10-13-6-4-5-9-15(13)12-16)19(25-21)20(26)14-7-2-1-3-8-14/h1-12,25H,23H2,(H2,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
BMDRVQGXMMVQIS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
355.132076794

> <PUBCHEM_MOLECULAR_FORMULA>
C22H17N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
355.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)N)C3=CC4=CC=CC=C4C=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)N)C3=CC4=CC=CC=C4C=C3

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
355.132076794

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  12  8
12  14  8
12  19  8
13  16  8
14  16  8
14  20  8
18  23  8
18  24  8
19  21  8
20  22  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
3  10  8
3  8  8
6  8  8
6  9  8
7  11  8
7  13  8
9  10  8

$$$$