3744
  -OEChem-05142415322D

 25 26  0     0  0  0  0  0  0999 V2000
    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
    4.6783   -1.9615    0.0000 N   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
    3.7320   -0.6567    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
    3.7320   -1.6567    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
    5.9674    0.8047    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
    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
    6.2781    1.7552    0.0000 C   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
    5.8819   -1.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.7174    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
    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
    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
    7.4492    2.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3744

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
217

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCoAzT3TACCgCAxAiAI2aE4ZJgIIPLAkZGEYAhkkADIyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
GOLXRNDWAUTYKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
189.078978594

> <PUBCHEM_MOLECULAR_FORMULA>
C11H11NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
189.21

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
53.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.078978594

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  12  8
11  13  8
12  13  8
3  7  8
3  8  8
4  5  8
4  8  8
5  10  8
5  7  8
7  11  8

$$$$