44397502
  -OEChem-05102418072D

 46 48  0     0  0  0  0  0  0999 V2000
    4.3211    2.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -3.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    3.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    4.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    4.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -2.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -2.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -2.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.7140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -3.3715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575   -3.9038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772   -2.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.9697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.5020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780   -4.6335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599   -5.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566   -4.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    2.2846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    3.1563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    3.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    4.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0920    5.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 17  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44397502

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
374

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAAAAAADAzBngQ+wPMMEACoA7R3RACCgCA1AiAI2CE4ZNgIIPrAlZGEIYhggADIyccciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-pentylindol-3-yl)-2-phenyl-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(1-pentyl-3-indolyl)-2-phenylethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(1-pentylindol-3-yl)-2-phenylethanone

> <PUBCHEM_IUPAC_NAME>
1-(1-pentylindol-3-yl)-2-phenylethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(1-pentylindol-3-yl)-2-phenyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-amylindol-3-yl)-2-phenyl-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23NO/c1-2-3-9-14-22-16-19(18-12-7-8-13-20(18)22)21(23)15-17-10-5-4-6-11-17/h4-8,10-13,16H,2-3,9,14-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AMCPOEOUXQWESI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
305.177964357

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23NO

> <PUBCHEM_MOLECULAR_WEIGHT>
305.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCN1C=C(C2=CC=CC=C21)C(=O)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
22

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.177964357

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
13  16  8
15  16  8
18  19  8
18  20  8
19  21  8
2  5  8
2  9  8
20  22  8
21  23  8
22  23  8
5  11  8
5  6  8
6  13  8
6  7  8
7  9  8

$$$$