16195585
  -OEChem-05082407122D

 39 41  0     0  0  0  0  0  0999 V2000
    6.2781   -1.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    3.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    3.6307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -1.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -2.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -1.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994   -3.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030   -1.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136   -2.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.7115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -1.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    1.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.2107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7318   -0.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384   -3.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4380   -3.2678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4854   -4.1434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609   -4.0960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170   -0.9875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203   -2.5274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    3.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 39  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16195585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
387

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAACAAADAzhngY+zvMMFgCoAzT3TACCiCA1IiAI2CE+bNgOJvrEtZuHeajmwBHY+ce8yOCOgAAAAAAKAAAAAAAAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(2-methylphenoxy)ethyl]indole-3-carboxylic acid

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

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(2-methylphenoxy)ethyl]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(2-methylphenoxy)ethyl]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO3/c1-13-6-2-5-9-17(13)22-11-10-19-12-15(18(20)21)14-7-3-4-8-16(14)19/h2-9,12H,10-11H2,1H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
NMEDFKNMEGWABQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
295.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
295.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1OCCN2C=C(C3=CC=CC=C32)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1OCCN2C=C(C3=CC=CC=C32)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
51.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
295.12084340

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  13  8
12  14  8
13  14  8
16  17  8
16  18  8
17  19  8
18  21  8
19  22  8
21  22  8
4  5  8
4  9  8
5  11  8
5  7  8
7  12  8
7  8  8
8  9  8

$$$$