700653
  -OEChem-05302104242D

 32 33  0     1  0  0  0  0  0999 V2000
    7.6138    0.0861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3246   -1.0707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    1.0366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.1421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.6241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.7314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    2.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1566    2.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7599    3.3207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9780    2.9240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279   -0.3754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 32  1  0  0  0  0
  2 14  2  0  0  0  0
  3 17  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  8  5  1  6  0  0  0
  5 17  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
700653

> <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+yPLJkgCoAzX3XACCgCAxAiAI2aG4ZJgKIPLAkbGEYAhklgDYyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-acetamido-3-(1<I>H</I>-indol-3-yl)propanoic acid

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-acetamido-3-(1H-indol-3-yl)propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DZTHIGRZJZPRDV-LBPRGKRZSA-N

> <PUBCHEM_XLOGP3>
1.1

> <PUBCHEM_EXACT_MASS>
246.10044231

> <PUBCHEM_MOLECULAR_FORMULA>
C13H14N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
246.26

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

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

> <PUBCHEM_CACTVS_TPSA>
82.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.10044231

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  15  8
13  16  8
15  16  8
4  10  8
4  11  8
8  5  6
7  11  8
7  9  8
9  10  8
9  12  8

$$$$
