58458158
  -OEChem-05032422252D

 42 42  0     1  0  0  0  0  0999 V2000
    5.4641   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  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 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
58458158

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
254

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6AAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIAAAAADQLBGCQyAIMAAACAAiBCAAACAAAgBQAIiAAIAogIICKBkxGEIAAggACIiAcQgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-N-ethyl-N,4-dimethyl-3-methylene-pentan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-N-ethyl-N,4-dimethyl-3-methylene-1-pentanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-chlorophenyl)-<I>N</I>-ethyl-<I>N</I>,4-dimethyl-3-methylidenepentan-1-amine

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-N-ethyl-N,4-dimethyl-3-methylidenepentan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-N-ethyl-N,4-dimethyl-3-methylidene-pentan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(4-chlorophenyl)-3-isopropyl-but-3-enyl]-ethyl-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24ClN/c1-6-18(5)11-16(13(4)12(2)3)14-7-9-15(17)10-8-14/h7-10,12,16H,4,6,11H2,1-3,5H3

> <PUBCHEM_IUPAC_INCHIKEY>
KNZXEHINSMBYSZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
265.1597275

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24ClN

> <PUBCHEM_MOLECULAR_WEIGHT>
265.82

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(C)CC(C1=CC=C(C=C1)Cl)C(=C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(C)CC(C1=CC=C(C=C1)Cl)C(=C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.1597275

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  16  8
13  17  8
16  18  8
17  18  8
3  4  3
7  12  8
7  13  8

$$$$