6923516
 OpenBabel05082101102D

 27 28  0  0  1  0  0  0  0  0999 V2000
    7.6138    0.3698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3246   -0.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.8584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.8584    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9889    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.9078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7320   -0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.3213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.7890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5534    1.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4707    2.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8674    1.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6888    2.0510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  4  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  1  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
>  <PUBCHEM_COMPOUND_CID>
6923516

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
239

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAADCjBngQ8yPLJkACoAzT3TACCgCAxAiAI2aG4ZJgKIPLAkZGEIAhkkADIyAeY2fKOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-ammonio-3-(1H-indol-3-yl)propanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-azaniumyl-3-(1<I>H</I>-indol-3-yl)propanoate

>  <PUBCHEM_IUPAC_NAME>
(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azaniumyl-3-(1H-indol-3-yl)propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-ammonio-3-(1H-indol-3-yl)propionate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/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

>  <PUBCHEM_IUPAC_INCHIKEY>
QIVBCDIJIAJPQS-VIFPVBQESA-N

>  <PUBCHEM_XLOGP3>
-0.4

>  <PUBCHEM_EXACT_MASS>
204.089878

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H12N2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])[NH3+]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])[NH3+]

>  <PUBCHEM_CACTVS_TPSA>
83.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.089878

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  8
14  15  8
3  10  8
3  9  8
7  4  6
6  10  8
6  8  8
8  11  8
8  9  8
9  12  8

$$$$
