6057
  -OEChem-02210614332D

 24 24  0     1  0  0  0  0  0999 V2000
    2.0000   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7321    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2 15  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7 11  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 12  1  0  0  0  0
  9 13  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
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6057

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwcsAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAHgAAAAAIEADBLAwADjAEmAACQIDSIAKIAAIACAAgIACGgYgIJgqICBORgjIkAHCAmAgR0KDImAcAACCOAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/f/h12H

> <PUBCHEM_CACTVS_XLOGP>
-1.87

> <PUBCHEM_OPENEYE_MF>
C9H11NO3

> <PUBCHEM_OPENEYE_MW>
181.189

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1CC(C(=O)O)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C[C@@H](C(=O)O)N)O

> <PUBCHEM_CACTVS_TPSA>
83.55

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
148936

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000060184

> <PUBCHEM_SUBSTANCE_SYNONYM>
(-)-alpha-Amino-p-hydroxyhydrocinnamic acid
(S)-Tyrosine
(S)-alpha-Amino-4-hydroxybenzenepropanoic acid
140-43-2
1991-85-1
2-Amino-3-(4-hydroxyphenyl)propanoic acid, (S)-
4-Hydroxy-L-phenylalanine
46209-14-7
55520-40-6
60-18-4
AI3-09055
Benzenepropanoic acid, alpha-amino-4-hydroxy-, (S)-
EINECS 200-460-4
FEMA No. 3736
HSDB 2003
L-2-Amino-3-p-hydroxyphenylpropanoic acid
L-Phenylalanine, 4-hydroxy-
L-Tyrosine
L-p-Tyrosine
NSC 82624
Propanoic acid, 2-amino-3-(4-hydroxyphenyl)-, (S)-
TYROSINE
Tirosina [Spanish]
Tyrosine (VAN)
Tyrosine [USAN:INN]
Tyrosine, L-
Tyrosinum [Latin]
alpha-Amino-4-hydroxybenzenepropanoic acid, (S)-
alpha-Amino-beta-(4-hydroxyphenyl)propionic acid
alpha-Amino-p-hydroxyhydrocinnamic acid, (-)-
beta-(p-Hydroxyphenyl)alanine
p-Tyrosine

> <PUBCHEM_GENERIC_REGISTRY_NAME>
140-43-2
1991-85-1
46209-14-7
55520-40-6
60-18-4

> <PUBCHEM_XREF_EXT_ID>
000060184

> <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=000060184

> <PUBCHEM_CID_ASSOCIATIONS>
6057  1

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  6  8
2  4  8
2  6  8
3  7  8
4  7  8
8  10  5

$$$$