5375048
  -OEChem-09121317122D

 23 24  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
    3.7320   -0.6567    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
    4.6783   -0.3520    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
    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
    4.9889    0.5985    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
    5.9674    0.8047    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
    4.8709   -2.5508    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
    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
    4.5749    1.0600    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
    6.3815    0.3433    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 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  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  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5375048

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCoAzT3TACCgCAxAiAI2aA4ZNgIJOLAkZGEMAhgkADI2YcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-(1H-indol-3-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-(1H-indol-3-yl)-2-propenoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-(1H-indol-3-yl)prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-(1H-indol-3-yl)prop-2-enoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H9NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-7,12H,(H,13,14)/b6-5+

> <PUBCHEM_IUPAC_INCHIKEY>
PLVPPLCLBIEYEA-AATRIKPKSA-N

> <PUBCHEM_XLOGP3>
2.2

> <PUBCHEM_EXACT_MASS>
187.063329

> <PUBCHEM_MOLECULAR_FORMULA>
C11H9NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
187.19466

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

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

> <PUBCHEM_CACTVS_TPSA>
53.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
187.063329

> <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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
3  5  8
3  7  8
4  5  8
4  6  8
4  8  8
5  9  8
6  7  8
8  11  8
9  12  8

$$$$
