5329275
  -OEChem-05072416512D

 35 37  0     0  0  0  0  0  0999 V2000
    5.6103    2.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5708    0.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    2.2708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.2708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031   -0.9932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.4661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -2.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5749    0.7507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2761    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318    0.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532    3.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    3.3982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1775    0.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3847    2.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 20  1  0  0  0  0
  2 34  1  0  0  0  0
  3 22  1  0  0  0  0
  3 35  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 25  1  0  0  0  0
  5 23  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5329275

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
536

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADAzBngQ8xvLJkgC4B7R3RACigCA1IiAI2aE+7NgJpvLClZOEcQlk0BHJ2Y+azPDOoAABAAACQABAAAIAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-[(3,4-dihydroxyphenyl)-oxomethyl]-3-(1H-indol-3-yl)-2-propenenitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-(3,4-dihydroxybenzoyl)-3-(1<I>H</I>-indol-3-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_NAME>
(E)-2-(3,4-dihydroxybenzoyl)-3-(1H-indol-3-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-2-[3,4-bis(oxidanyl)phenyl]carbonyl-3-(1H-indol-3-yl)prop-2-enenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-(1H-indol-3-yl)-2-protocatechuoyl-acrylonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12N2O3/c19-9-12(18(23)11-5-6-16(21)17(22)8-11)7-13-10-20-15-4-2-1-3-14(13)15/h1-8,10,20-22H/b12-7+

> <PUBCHEM_IUPAC_INCHIKEY>
TTZDOBVWBQXGDC-KPKJPENVSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
304.08479225

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
304.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)C=C(C#N)C(=O)C3=CC(=C(C=C3)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)/C=C(\C#N)/C(=O)C3=CC(=C(C=C3)O)O

> <PUBCHEM_CACTVS_TPSA>
97.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.08479225

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  14  8
13  14  8
16  18  8
16  19  8
18  20  8
19  21  8
20  22  8
21  22  8
4  8  8
4  9  8
6  10  8
6  7  8
6  8  8
7  9  8
8  12  8

$$$$