8617
 OpenBabel05082101102D

 28 29  0  0  0  0  0  0  0  0999 V2000
    7.5673    2.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.9726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.9736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.4413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.4729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    2.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.5981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    2.7953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8617

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
230

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCoAzT3TACCgCAxAiAI2aE4ZJgIIPLAkZGEYAhkkADIyAeYyPCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1H-indol-3-yl)butanoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(1H-indol-3-yl)butanoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1<I>H</I>-indol-3-yl)butanoic acid

>  <PUBCHEM_IUPAC_NAME>
4-(1H-indol-3-yl)butanoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1H-indol-3-yl)butanoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(1H-indol-3-yl)butyric acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

>  <PUBCHEM_IUPAC_INCHIKEY>
JTEDVYBZBROSJT-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
2.3

>  <PUBCHEM_EXACT_MASS>
203.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
203.24

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

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

>  <PUBCHEM_CACTVS_TPSA>
53.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
203.094629

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
11  13  8
12  14  8
13  14  8
3  8  8
3  9  8
5  6  8
5  9  8
6  11  8
6  8  8
8  12  8

$$$$
