16049783
  -OEChem-05122402342D

 53 56  0     0  0  0  0  0  0999 V2000
    4.3080   -1.2073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1118    0.2042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970   -0.1322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2970   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752   -0.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8903   -1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2457    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2457    1.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1118    2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958   -2.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4781   -2.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1118    3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797    2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057    1.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2457    3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797    3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890   -2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714   -3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0057    3.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768   -3.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2009   -0.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458   -0.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9974    1.0359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3525    1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7997    0.8404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4445    0.3719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3373    1.2174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7359   -1.2052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5961    2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9513    2.5224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    2.6251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    1.3919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947   -2.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8428    1.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9985    1.0496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2457    4.3242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8428    3.5142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724   -2.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358   -4.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9985    4.3588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246   -4.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4475    1.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4475    3.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  2  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 37  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  1  0  0  0  0
 19 26  2  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 28  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16049783

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IQAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAADB1AAAHwAAAAAADAzBngw+gNMMEACoA7R3RACCgCA1AiAI2CE4ZNgIIPrAlZGEIYhggADIyccciMCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[5-(2-fluorophenyl)-1-pentyl-pyrrol-3-yl]-(1-naphthyl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[5-(2-fluorophenyl)-1-pentyl-3-pyrrolyl]-(1-naphthalenyl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[5-(2-fluorophenyl)-1-pentylpyrrol-3-yl]-naphthalen-1-ylmethanone

> <PUBCHEM_IUPAC_NAME>
[5-(2-fluorophenyl)-1-pentylpyrrol-3-yl]-naphthalen-1-ylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[5-(2-fluorophenyl)-1-pentyl-pyrrol-3-yl]-naphthalen-1-yl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-amyl-5-(2-fluorophenyl)pyrrol-3-yl]-(1-naphthyl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H24FNO/c1-2-3-8-16-28-18-20(17-25(28)23-13-6-7-15-24(23)27)26(29)22-14-9-11-19-10-4-5-12-21(19)22/h4-7,9-15,17-18H,2-3,8,16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
WYNZPDDTQGVCLZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
385.18419255

> <PUBCHEM_MOLECULAR_FORMULA>
C26H24FNO

> <PUBCHEM_MOLECULAR_WEIGHT>
385.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN1C=C(C=C1C2=CC=CC=C2F)C(=O)C3=CC=CC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN1C=C(C=C1C2=CC=CC=C2F)C(=O)C3=CC=CC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
22

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.18419255

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  17  8
12  18  8
14  15  8
14  20  8
15  19  8
15  21  8
17  24  8
18  25  8
19  22  8
19  26  8
20  23  8
21  28  8
22  23  8
24  27  8
25  27  8
26  29  8
28  29  8
3  6  8
3  8  8
6  10  8
8  9  8
9  10  8

$$$$