6140
  -OEChem-02210611432D

 23 23  0     1  0  0  0  0  0999 V2000
    2.8660   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7321    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  2  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwcsAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAHgAAAAAIEADBKAwACDAEmAACQIDSIAKIAAIACAAAIACAgYgIIAqIABGRgDIkAGCAiAgAkKDImAcAAACOAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-amino-3-phenyl-propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-phenyl-propanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1/f/h11H

> <PUBCHEM_CACTVS_XLOGP>
-1.496

> <PUBCHEM_OPENEYE_MF>
C9H11NO2

> <PUBCHEM_OPENEYE_MW>
165.189

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
63.32

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
149037

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000063912

> <PUBCHEM_SUBSTANCE_SYNONYM>
(L)-Phenylalanine
(S)-2-Amino-3-phenylpropanoic acid
(S)-2-Amino-3-phenylpropionic acid
(S)-Phenylalanine
(S)-alpha-Amino-benzenepropanoic acid
(S)-alpha-Amino-beta-phenylpropionic acid
(S)-alpha-Aminohydrocinnamic acid
10549-09-4
2-Amino-3-phenylpropionic acid, L-
3-Phenyl-L-alanine
3-Phenylalanine
3617-44-5
5297-02-9
63-91-2
673-06-3
67675-33-6
Alanine, 3-phenyl-
Alanine, phenyl-, L-
Antibiotic FN 1636
Benzenepropanoic acid, alpha-amino-, (S)-
CCRIS 6767
EINECS 200-568-1
FEMA No. 3585
Fenilalanina [Spanish]
HSDB 1825
Hydrocinnamic acid, alpha-amino-
L-Alanine, 3-phenyl-
L-Alanine, phenyl-
L-Antibiotic FN 1636
L-PHENYLALININE
L-Phenylalanine
NSC 79477
Phenylalanine
Phenylalanine (VAN)
Phenylalanine [USAN:INN:JAN]
Phenylalanine, L-
Phenylalaninum [Latin]
alpha-Amino-beta-phenylpropionic acid, L-
alpha-Aminohydrocinnamic acid, L-
beta-Phenyl-L-alanine
beta-Phenylalnine, (-)-

> <PUBCHEM_GENERIC_REGISTRY_NAME>
10549-09-4
3617-44-5
5297-02-9
63-91-2
673-06-3
67675-33-6

> <PUBCHEM_XREF_EXT_ID>
000063912

> <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=000063912

> <PUBCHEM_CID_ASSOCIATIONS>
6140  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
2  4  8
3  5  8
4  7  8
5  7  8
8  10  5

$$$$