70679551
  -OEChem-04252408322D

 44 47  0     0  0  0  0  0  0999 V2000
    5.2435    1.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6521   -0.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957   -1.0623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3662   -2.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2920   -2.0520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5982    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6036   -0.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048   -0.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2617   -1.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9641    2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8581    0.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    2.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2321    2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830   -1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8581    2.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9563    0.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7641    1.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7641    2.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293   -1.3144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    1.0765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    0.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    3.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6951    2.6965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8509    3.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2999    1.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646   -2.9212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326   -2.8089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2999    2.7194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0622   -0.9606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    1.7840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984   -2.1810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771   -2.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775   -1.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8942    1.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3936   -0.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 28  1  0  0  0  0
  4 11  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 18  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 10  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  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>
70679551

> <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>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAADB1AAAHgAQAAAADAyBngAxsNLJkACoA6dydACCgCmnACAImSGgRNiIIHrA1bGEIYhggALIyecci8CugAACAAAQAAAAAAQAACAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
PMIGMJVHADRWAD-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=CC=CC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)C2=C(C(=C(N2)N)C(=O)N)C3=CC=CC4=CC=CC=C43

> <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>
10  12  8
10  15  8
12  16  8
12  19  8
13  17  8
15  21  8
16  17  8
19  22  8
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
3  11  8
3  8  8
6  8  8
6  9  8
7  10  8
7  13  8
9  11  8

$$$$