1001
  -OEChem-01170813112D

 20 20  0     0  0  0  0  0  0999 V2000
    3.7321    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  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
    3.7321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.9050    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
    3.7321   -1.9050    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
    2.8660   -2.4050    0.0000 C   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
    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
    4.2690   -0.5950    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   -2.2150    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
    2.8660   -3.0250    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  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 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
65

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAQAAAADADBGAQwAIBAAACAAiBCAAACAAAgAAAIiIAAAIgIICKAkRGAIAAgkAAIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-phenylethanamine

> <PUBCHEM_IUPAC_CAS_NAME>
2-phenylethanamine

> <PUBCHEM_IUPAC_NAME>
2-phenylethanamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-phenylethanamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenylethylamine

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2

> <PUBCHEM_CACTVS_XLOGP>
1.3

> <PUBCHEM_EXACT_MASS>
121.089149

> <PUBCHEM_MOLECULAR_FORMULA>
C8H11N

> <PUBCHEM_MOLECULAR_WEIGHT>
121.17964

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

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

> <PUBCHEM_CACTVS_TPSA>
26

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
121.089149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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_SUBSTANCE_ID>
149043

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000064040

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2-Aminoethyl)benzene
1-Amino-2-phenylethane
1-Phenyl-2-amino-athan [German]
1-Phenyl-2-aminoethane
156-28-5
2-Amino-1-phenylethane
2-Amino-fenylethan [Czech]
2-Fenylethylamin [Czech]
2-PHENYLETHYLAMINE
2-Phenethylamine
4-12-00-02453 (Beilstein Handbook Reference)
5471-08-9
64-04-0
71750-39-5
AI3-03117
BRN 0507488
Benzeneethanamine
EINECS 200-574-4
Ethanamine, 2-phenyl-
Ethylamine, 2-phenyl-
FEMA No. 3220
HSDB 3526
NSC 10811
PHENETHYLAMINE, BETA
Phenethylamine
Phenylethylamine
beta-Aminoethylbenzene
beta-Phenethylamine
beta-Phenylaethylamin [German]

> <PUBCHEM_GENERIC_REGISTRY_NAME>
156-28-5
5471-08-9
64-04-0
71750-39-5

> <PUBCHEM_XREF_EXT_ID>
000064040

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000064040

> <PUBCHEM_CID_ASSOCIATIONS>
1001  1

> <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$