644225
  -OEChem-01201014522D

 32 33  0     1  0  0  0  0  0999 V2000
    6.6353   -0.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    3.0779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.1769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.3831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8660   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9245    0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.6398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.1075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.7351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.7938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.6384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3385    0.1773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3859    1.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4630    0.2247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    3.1292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
 12  5  1  6  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  2  0  0  0  0
 10 21  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 31  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
644225

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
332

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADCjBngQ+yPLJkgCoAzX3XACCgCAxAiAI2aG4ZJgKIPLAlbGEYAhglgDYyAccicCegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[2-(1H-indol-3-yl)ethanoylamino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-[[2-(1H-indol-3-yl)acetyl]amino]propionic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C13H14N2O3/c1-8(13(17)18)15-12(16)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7-8,14H,6H2,1H3,(H,15,16)(H,17,18)/t8-/m0/s1

> <PUBCHEM_NIST_INCHIKEY>
FBDCJLXTUCMFLF-QMMMGPOBSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
246.100442

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
246.26186

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21

> <PUBCHEM_CACTVS_TPSA>
82.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.100442

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
24861360

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
Sigma-Aldrich

> <PUBCHEM_EXT_DATASOURCE_REGID>
345911_ALDRICH

> <PUBCHEM_SUBSTANCE_SYNONYM>
345911_ALDRICH
IAA-L-Ala
Indole-3-acetyl-L-alanine
N-(3-Indolylacetyl)-L-alanine

> <PUBCHEM_XREF_EXT_ID>
345911_ALDRICH

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.sigmaaldrich.com?cm_mmc=affiliate-_-PubChem-_-product-_-link

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.sigmaaldrich.com/catalog/search/ProductDetail/ALDRICH/345911?cm_mmc=affiliate-_-PubChem-_-product-_-link

> <PUBCHEM_CID_ASSOCIATIONS>
644225  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
14  16  8
15  16  8
4  10  8
4  9  8
12  5  6
6  10  8
6  7  8
7  13  8
7  9  8
9  14  8

$$$$