9971539
  -OEChem-05072418272D

 43 45  0     0  0  0  0  0  0999 V2000
    8.0240    0.3087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.8937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1874   -0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7092   -0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3784    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0240    3.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    2.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179    1.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    3.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9179    3.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8240    2.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8240    3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8512   -1.2933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -1.7618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7593   -2.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041   -1.9572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3580   -3.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0028   -2.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500   -2.3114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052   -2.7799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6482   -1.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0926    0.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2495    1.3219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -4.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -4.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    1.9987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    1.1541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1580    4.4287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550    3.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9108    4.4634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3597    1.9758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3597    3.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  2  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9971539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
367

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAADB1AAAHgAAAAAADATBmgQ+gNMMEACoArB3RACCgCA1AiAI2CE4ZNgIIPrAlZGEIYhggADIyccciMCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-naphthyl-(1-pentylpyrrol-3-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-naphthalenyl-(1-pentyl-3-pyrrolyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
naphthalen-1-yl-(1-pentylpyrrol-3-yl)methanone

> <PUBCHEM_IUPAC_NAME>
naphthalen-1-yl-(1-pentylpyrrol-3-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalen-1-yl-(1-pentylpyrrol-3-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-amylpyrrol-3-yl)-(1-naphthyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21NO/c1-2-3-6-13-21-14-12-17(15-21)20(22)19-11-7-9-16-8-4-5-10-18(16)19/h4-5,7-12,14-15H,2-3,6,13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VPBJQDBKZSHCPC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
291.162314293

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21NO

> <PUBCHEM_MOLECULAR_WEIGHT>
291.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN1C=CC(=C1)C(=O)C2=CC=CC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN1C=CC(=C1)C(=O)C2=CC=CC3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
22

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.162314293

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
11  16  8
13  15  8
13  17  8
15  18  8
15  20  8
16  19  8
17  21  8
18  19  8
2  8  8
2  9  8
20  22  8
21  22  8
7  10  8
7  8  8
9  10  8

$$$$