69229001
  -OEChem-05102418032D

 39 41  0     0  0  0  0  0  0999 V2000
    2.8660    0.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    2.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4939    0.3535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    0.4148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4103    2.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939    1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   -1.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7210    2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3638   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0746   -1.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -2.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4068   -1.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7175   -2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1035   -1.0236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2679   -0.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3103    2.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9136    3.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1317    3.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705   -2.3584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8820   -0.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8886   -3.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3034   -3.2301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1139    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 36  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
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 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 15 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69229001

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAACAAADAzBngYyzvMMFgCoAyTyTASCiCAnIiAI2CG+bNgOJvLEtbuEcShmwBnY+QeY2fOeoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-benzyl-6-methoxy-3-methyl-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-3-methyl-1-(phenylmethyl)-2-indolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-benzyl-6-methoxy-3-methylindole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-benzyl-6-methoxy-3-methylindole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-3-methyl-1-(phenylmethyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-benzyl-6-methoxy-3-methyl-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17NO3/c1-12-15-9-8-14(22-2)10-16(15)19(17(12)18(20)21)11-13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
ISOWKJHSPFHORC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
295.12084340

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
295.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N(C2=C1C=CC(=C2)OC)CC3=CC=CC=C3)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N(C2=C1C=CC(=C2)OC)CC3=CC=CC=C3)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>
10  14  8
11  15  8
12  17  8
12  18  8
14  15  8
17  19  8
18  20  8
19  21  8
20  21  8
4  5  8
4  8  8
5  10  8
5  6  8
6  11  8
6  7  8
7  8  8

$$$$