10471670
 OpenBabel05082101102D

 46 49  0  0  0  0  0  0  0  0999 V2000
    8.1024   -0.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954   -0.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2888   -1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2673   -1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703   -0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036    0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9781   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351   -2.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364    1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6460   -3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6244   -3.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1024    2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9963    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364    3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3703    2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9963    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9024    2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8424   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    0.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3347    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015    0.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -0.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3714   -2.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5418   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533   -3.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0385   -3.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5673    1.6417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    1.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327    1.1413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    1.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    0.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2364    3.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8334    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    3.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4381    1.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4381    3.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 16  2  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  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
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10471670

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
461

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFjB9AAAHgAAAAAADAzBngQ+wPMMEACoA7R3RACCgCA1AiAI2CE4ZNgIIPrAlZGEIYhggADIyccciMCOgAACAAASAAAAAAQAACQAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
(1-butyl-3-indolyl)-(1-naphthalenyl)methanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1-butylindol-3-yl)-naphthalen-1-ylmethanone

>  <PUBCHEM_IUPAC_NAME>
(1-butylindol-3-yl)-naphthalen-1-ylmethanone

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21NO/c1-2-3-15-24-16-21(19-12-6-7-14-22(19)24)23(25)20-13-8-10-17-9-4-5-11-18(17)20/h4-14,16H,2-3,15H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VCHHHSMPMLNVGS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.8

>  <PUBCHEM_EXACT_MASS>
327.162314

>  <PUBCHEM_MOLECULAR_FORMULA>
C23H21NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
327.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC4=CC=CC=C43

>  <PUBCHEM_CACTVS_TPSA>
22

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.162314

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
25

>  <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  15  8
12  16  8
13  14  8
13  19  8
14  18  8
14  20  8
15  16  8
18  21  8
18  23  8
19  22  8
2  4  8
2  8  8
20  24  8
21  22  8
23  25  8
24  25  8
4  11  8
4  5  8
5  12  8
5  6  8
6  8  8

$$$$
