22031
  -OEChem-05052410562D

 29 29  0     1  0  0  0  0  0999 V2000
    4.5981    1.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    2.3660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9220    2.5930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951    1.7460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951    0.0140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -0.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.6340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
134

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADYiBGAAyAIBAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAkRGAIAAgkAAIiAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-3-phenyl-butan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-3-phenyl-2-butanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-3-phenylbutan-2-amine

> <PUBCHEM_IUPAC_NAME>
2-methyl-3-phenylbutan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-3-phenyl-butan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1,1-dimethyl-2-phenyl-propyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H17N/c1-9(11(2,3)12)10-7-5-4-6-8-10/h4-9H,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UMWAUEZOGHNSCH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
163.136099547

> <PUBCHEM_MOLECULAR_FORMULA>
C11H17N

> <PUBCHEM_MOLECULAR_WEIGHT>
163.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)C(C)(C)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)C(C)(C)N

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
163.136099547

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
10  12  8
11  12  8
3  7  3
4  8  8
4  9  8
8  10  8
9  11  8

$$$$