10045570
 OpenBabel05082101102D

 53 57  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871   -0.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9883    0.4765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3802   -0.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9825    0.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3860   -0.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977   -0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735   -1.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4036   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8520   -1.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0473    0.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5628   -2.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8211    0.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5198   -2.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8211    1.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307   -3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2092   -3.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6871    2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5811    1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8211    3.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    2.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5811    3.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4871    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4871    2.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5846    0.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9414    0.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839   -0.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4271   -1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2248   -0.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540   -0.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1868    1.5394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5436    2.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8015   -0.3704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4447   -0.8411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7635    2.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    1.7732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9194    0.6893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9562   -2.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1265   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0381   -3.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6232   -3.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    1.3676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5739    0.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8211    3.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4181    2.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5739    3.8322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0229    1.3447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0229    3.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 11  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 42  1  0  0  0  0
 15 19  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 27  2  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  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>
10045570

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
561

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAFjB9AAAHgAAAAAADAzhngY8wPMMFACoA7R3RACCgCA1AiAI2CE4ZNgKYPrAlZGXIYhggADYyccciMCOgAACAAASAAAAAAQAACQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-(2-morpholinoethyl)indol-3-yl]-(1-naphthyl)methanone

>  <PUBCHEM_IUPAC_CAS_NAME>
[1-[2-(4-morpholinyl)ethyl]-3-indolyl]-(1-naphthalenyl)methanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[1-(2-morpholin-4-ylethyl)indol-3-yl]-naphthalen-1-ylmethanone

>  <PUBCHEM_IUPAC_NAME>
[1-(2-morpholin-4-ylethyl)indol-3-yl]-naphthalen-1-ylmethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-(2-morpholin-4-ylethyl)indol-3-yl]-naphthalen-1-yl-methanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(2-morpholinoethyl)indol-3-yl]-(1-naphthyl)methanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H24N2O2/c28-25(22-10-5-7-19-6-1-2-8-20(19)22)23-18-27(24-11-4-3-9-21(23)24)13-12-26-14-16-29-17-15-26/h1-11,18H,12-17H2

>  <PUBCHEM_IUPAC_INCHIKEY>
SZWYXJHTNGJPKU-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
384.183778

>  <PUBCHEM_MOLECULAR_FORMULA>
C25H24N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
384.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CCN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CCN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54

>  <PUBCHEM_CACTVS_TPSA>
34.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.183778

>  <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  13  8
12  17  8
13  14  8
15  19  8
17  20  8
18  21  8
18  23  8
19  20  8
21  22  8
21  24  8
22  25  8
22  27  8
23  26  8
24  28  8
25  26  8
27  29  8
28  29  8
4  14  8
4  9  8
9  12  8
9  15  8

$$$$
