6305
  -OEChem-02210614322D

 27 28  0     1  0  0  0  0  0999 V2000
    2.0000   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.8047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2781    1.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.9615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    2.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.2182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.6859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    0.2154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2420    0.1883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -0.5289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    2.5508    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 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  2  0  0  0  0
  3 18  1  0  0  0  0
  4  8  2  0  0  0  0
  4 19  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwc8AAAAAAAAAAAAAAAAAAYAEAADAAAAAAAAABWAAAHgAA8AAIEADBKAwAyDwEngCSyfL3NAOogIIATCACMSC4odkIIAqYZJGRwPJkCGCEyMgAkPLZmAcAAICOAAIAAAAAAAAABAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/f/h14H

> <PUBCHEM_CACTVS_XLOGP>
-1.677

> <PUBCHEM_OPENEYE_MF>
C11H12N2O2

> <PUBCHEM_OPENEYE_MW>
204.225

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
79.11

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
149244

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000073223

> <PUBCHEM_SUBSTANCE_SYNONYM>
(L)-TRYPTOPHAN
(S)-Tryptophan
(S)-alpha-Amino-1H-indole-3-propanoic acid
(S)-alpha-Aminoindole-3-propionic acid
1-beta-3-Indolylalanine
1H-Indole-3-alanine
1H-Indole-3-alanine (VAN)
1H-Indole-3-alanine, (S)-
1H-Indole-3-propanoic acid, alpha-amino-, (S)-
1beta-3-Indolylalanine
2-Amino-3-indolylpropanoic acid
3-Indol-3-ylalanine
6912-86-3
73-22-3
80206-30-0
AI3-18478
Alanine, 3-indol-3-yl-
Ardeytropin
CCRIS 617
EH 121
EINECS 200-795-6
HSDB 4142
Indole-3-alanine
Indole-3-propionic acid, alpha-amino-
Kalma
L-Alanine, 3-(1H-indol-3-yl)-
L-Trp
L-Tryptofan
L-Tryptophan
L-Tryptophane
L-alpha-Aminoindole-3-propionic acid
L-beta-3-Indolylalanine
NCI-C01729
NSC 13119
Optimax
Pacitron
Propionic acid, 2-amino-3-indol-3-yl-
TRP
Triptofano [Spanish]
Trofan
Tryptacin
Tryptophan
Tryptophan (VAN)
Tryptophan [USAN:INN]
Tryptophan, L-
Tryptophane
Tryptophane [French]
Tryptophanum [Latin]
alpha'-Amino-3-indolepropionic acid
alpha-Amino-3-indolepropionic acid, L-
tryptophan (H-3)

> <PUBCHEM_GENERIC_REGISTRY_NAME>
6912-86-3
73-22-3
80206-30-0

> <PUBCHEM_XREF_EXT_ID>
000073223

> <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=000073223

> <PUBCHEM_CID_ASSOCIATIONS>
6305  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
10  12  5
2  4  8
3  7  8
4  8  8
5  13  8
5  9  8
7  8  8
7  9  8
8  13  8

$$$$