69917088
  -OEChem-05042417432D

 47 50  0     0  0  0  0  0  0999 V2000
    6.7619   -0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    4.6068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.8047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -2.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    3.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -3.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103   -3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639   -4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -4.6068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746   -5.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    5.3511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -1.8831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144   -2.3717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    3.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    3.9115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3819   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243   -3.1948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3572   -4.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5276   -4.7347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605   -5.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4457   -5.9404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7145    5.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390    5.8126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7916    4.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 39  1  0  0  0  0
  2 15  2  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  2  3  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 22  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
 25 42  1  0  0  0  0
 26 27  1  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69917088

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
548

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAACAAADAzBngYyzvMMFgCoAyT2TASCiCAnIiAI2CG+bNgOJvLEtbuEcShkwBHY+QeY2fOeoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-methoxyphenyl)-1-styryl-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-methoxyphenyl)-1-(2-phenylethenyl)-2-indolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(4-methoxyphenyl)-1-(2-phenylethenyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
3-(4-methoxyphenyl)-1-(2-phenylethenyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-methoxyphenyl)-1-(2-phenylethenyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-methoxyphenyl)-1-styryl-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H19NO3/c1-28-19-13-11-18(12-14-19)22-20-9-5-6-10-21(20)25(23(22)24(26)27)16-15-17-7-3-2-4-8-17/h2-16H,1H3,(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
WRJMMXSOHISBAW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
369.13649347

> <PUBCHEM_MOLECULAR_FORMULA>
C24H19NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
369.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)C2=C(N(C3=CC=CC=C32)C=CC4=CC=CC=C4)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)C2=C(N(C3=CC=CC=C32)C=CC4=CC=CC=C4)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
51.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
369.13649347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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
11  14  8
12  18  1
13  14  8
16  19  8
17  20  8
19  21  8
20  21  8
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8
4  7  8
4  8  8
5  6  8
5  8  8
6  10  8
6  7  8
7  11  8
9  16  8
9  17  8

$$$$