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>
7711

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C05332

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.4.3.4
Is a reactant or product of enzyme EC 1.4.3.6
Is a reactant or product of enzyme EC 1.4.99.4
Is a reactant or product of enzyme EC 3.5.1.85
Is a reactant or product of enzyme EC 4.1.1.28
Is a reactant or product of enzyme EC 4.1.1.53

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Phenylethylamine
64-04-0
C05332
Phenethylamine
Phenylethylamine
beta-Phenylethylamine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
64-04-0

> <PUBCHEM_XREF_EXT_ID>
C05332

> <PUBCHEM_GENBANK_PROTEIN_ID>
1421629
1421630
1942036
1942037
2780996
2780997
2981718
2981719
3114536
3212275
3212276
3212277
3212278
3212279
3212280
5822225
5822226
5822227
5822228
5822229
5822230
6980790
6980791
6980792
6980793
6980794
6980795
7546627
7546628
10120785
10120786
10120787
16975044
16975045
16975046
16975047
17942695
17942696
17942911
17942912
22218800
22218801
22218802
22218803
22218804
22218805
22218806
22218807
28373362
28373363
28373364
28373365
28373370
28373371
34810417
34810418
34810419
34810420
34810421
34810422
34810423
34810424
34810425
34810426
34810427
34810428
34810429
34810430
34810431
34810432
34810433
34810434
34810750
34810751
47168985
47168986
47168987
47168988
47168989
47168990
47168991
47168992
48425080
48425081
48425082
48425083
48425795
48425796
48425797
48425798
55669738
55669739
56966622
56966623
56966624
56966625
58176579
61680007
61680008
61680064
61680065
61680914
61680915
61680916
61680917
61680918
61680919
66360059
66360060
73535434
73535435
73535436
73535437
73535438
73535439
75766405
75766406
75766407
75766408
75766411
75766412
78101641
85543876
85543877
85543879
85543881
85543882
88192570
88192571
88192572
88192573
88192574
88192575
88192576
88192577
99031803
99031804
99031805
99031806
99031807
99031808
99031809
99031810
99031811
99031812
99031813
99031814
99031815
99031816
99031817
99031818
99031819
99031820
99031821
99031822
99031823
99031824
99031825
99031826
99031827
99031828
99031829
99031830
99031913
99031914
99031915
99031916
99031917
99031918
99031919
99031920
99031921
99031922
99031993
99031994
99031995
99031996
99031997
99031998
99032003
99032004
116666863
116666864
116666865
116666866
116666867
116666868
116666869
116666870
116667884
116667885
116667886
116667887
116668148
116668149
116668150
116668151
116668152
116668153
116668154
116668155
116668156
116668157
116668158
116668159
116668160
116668161
116668162
116668163

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C05332

> <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

$$$$