214386
  -OEChem-05102403472D

 38 38  0     1  0  0  0  0  0999 V2000
    3.7320   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    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  3  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
    4.5981    2.5000    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
    5.4641    1.0000    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
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    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
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  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 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
214386

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
185

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAEAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAIAAAAADQLBGCQyAIMAAACAAiBCAAACAAAgBQAIiAAIAogIICKBkxGEIAAggAAIiAcQgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-N,N,3-trimethyl-pentan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-N,N,3-trimethyl-1-pentanamine

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

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-N,N,3-trimethylpentan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-N,N,3-trimethyl-pentan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(4-chlorophenyl)-3-methyl-pentyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H22ClN/c1-5-11(2)14(10-16(3)4)12-6-8-13(15)9-7-12/h6-9,11,14H,5,10H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
QJDYHTSUWFVOBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
239.1440774

> <PUBCHEM_MOLECULAR_FORMULA>
C14H22ClN

> <PUBCHEM_MOLECULAR_WEIGHT>
239.78

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(CN(C)C)C1=CC=C(C=C1)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)C(CN(C)C)C1=CC=C(C=C1)Cl

> <PUBCHEM_CACTVS_TPSA>
3.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.1440774

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
10  14  8
11  15  8
14  16  8
15  16  8
3  5  3
4  8  3
7  10  8
7  11  8

$$$$