71024473
  -OEChem-05112421532D

 41 43  0     0  0  0  0  0  0999 V2000
    7.2566   -0.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    0.9676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    4.1462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    4.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    3.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1886   -3.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -2.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564   -3.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101   -3.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993   -4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    2.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643   -0.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575   -1.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9598   -1.6287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928   -2.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4631   -3.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7960   -4.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    4.7355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9099   -4.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6919   -5.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0886   -4.5429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71024473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
458

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAACAAADAzhngY+zvMMFgCoA7T3TAKCiCA1IiAI2CH+bNgMJvrEtb+GeajmwBHI+ce8yOCOoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[3-(4-methylphenoxy)-2-oxo-propyl]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[3-(4-methylphenoxy)-2-oxopropyl]-3-indolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[3-(4-methylphenoxy)-2-oxopropyl]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[3-(4-methylphenoxy)-2-oxopropyl]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3-(4-methylphenoxy)-2-oxidanylidene-propyl]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-keto-3-(4-methylphenoxy)propyl]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17NO4/c1-13-6-8-15(9-7-13)24-12-14(21)10-20-11-17(19(22)23)16-4-2-3-5-18(16)20/h2-9,11H,10,12H2,1H3,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
WMPGDBBGRMJLCF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
323.11575802

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
323.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)OCC(=O)CN2C=C(C3=CC=CC=C32)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)OCC(=O)CN2C=C(C3=CC=CC=C32)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.11575802

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  14  8
12  15  8
14  15  8
18  20  8
18  21  8
19  22  8
19  23  8
20  22  8
21  23  8
5  10  8
5  6  8
6  11  8
6  7  8
7  12  8
7  9  8
9  10  8

$$$$