69684489
  -OEChem-05102403432D

 74 76  0     0  0  0  0  0  0999 V2000
    3.9639    0.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    3.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    5.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    4.0107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    5.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2619    4.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1815   -5.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5387   -3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8244   -7.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2619    4.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1350   -8.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6819   -7.9735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.6254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    9.4239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    9.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000   -0.9459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
  1 33  1  0  0  0  0
  2 22  1  0  0  0  0
  2 74  1  0  0  0  0
  3 22  2  0  0  0  0
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  5 10  1  0  0  0  0
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  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
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  7 17  2  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 22  1  0  0  0  0
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 11 39  1  0  0  0  0
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 32 71  1  0  0  0  0
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 35 73  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69684489

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
630

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAACAAADAzhngYyzvMMFgCoA6TyTAaCiCAnIiAI2CH+bNgOJvLEtb+GeSjmwBHY+QeY2eOeoAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H39NO4/c1-3-5-7-8-9-10-13-23-17-19-25(20-18-23)35-22-24(32)21-31-28-16-12-11-15-26(28)27(14-6-4-2)29(31)30(33)34/h11-12,15-20H,3-10,13-14,21-22H2,1-2H3,(H,33,34)

> <PUBCHEM_IUPAC_INCHIKEY>
LHDXMYWZLCKQST-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.3

> <PUBCHEM_EXACT_MASS>
477.28790873

> <PUBCHEM_MOLECULAR_FORMULA>
C30H39NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
477.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCC1=CC=C(C=C1)OCC(=O)CN2C3=CC=CC=C3C(=C2C(=O)O)CCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCC1=CC=C(C=C1)OCC(=O)CN2C3=CC=CC=C3C(=C2C(=O)O)CCCC

> <PUBCHEM_CACTVS_TPSA>
68.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.28790873

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
17  25  8
19  26  8
25  26  8
27  31  8
27  32  8
31  34  8
32  35  8
33  34  8
33  35  8
5  10  8
5  8  8
6  10  8
6  7  8
7  17  8
7  8  8
8  19  8

$$$$