11398
  -OEChem-05072406442D

 23 23  0     1  0  0  0  0  0999 V2000
    3.7320    2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  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  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11398

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
84.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADQDBGAQyAIBAAACAAiBCAAACAAAgAAAIiIAAAIgIICKAkRGAIAAgkAAIiAcQgMAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylpropan-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenyl-1-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-phenylpropan-1-amine

> <PUBCHEM_IUPAC_NAME>
2-phenylpropan-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylpropan-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylpropylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H13N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AXORVIZLPOGIRG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
135.104799419

> <PUBCHEM_MOLECULAR_FORMULA>
C9H13N

> <PUBCHEM_MOLECULAR_WEIGHT>
135.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN)C1=CC=CC=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CN)C1=CC=CC=C1

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.104799419

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2  5  3
3  6  8
3  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$