20254
  -OEChem-04252401272D

 27 27  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
    3.7320    1.0950    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5950    0.0000 C   0  0  0  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
    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
    5.4641    1.0950    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
    6.3301    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.1201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.1201    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   -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
    5.4641    1.7150    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
    6.3301   -0.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20254

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
125

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADCjBGAQwAIBAAACAAiBCAAACAAAgAAAIiIAAAIgIICKAkRGAIAAgkAAIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-phenylpent-4-en-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
1-phenyl-4-penten-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-phenylpent-4-en-2-amine

> <PUBCHEM_IUPAC_NAME>
1-phenylpent-4-en-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-phenylpent-4-en-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzylbut-3-enylamine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H15N/c1-2-6-11(12)9-10-7-4-3-5-8-10/h2-5,7-8,11H,1,6,9,12H2

> <PUBCHEM_IUPAC_INCHIKEY>
WQKXQJYCZMWOSD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
161.120449483

> <PUBCHEM_MOLECULAR_FORMULA>
C11H15N

> <PUBCHEM_MOLECULAR_WEIGHT>
161.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCC(CC1=CC=CC=C1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCC(CC1=CC=CC=C1)N

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.120449483

> <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>
2  1  3
10  11  8
5  6  8
5  7  8
6  9  8
7  10  8
9  11  8

$$$$