69919752
  -OEChem-04262418122D

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    7.4797    0.5567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6388    4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141   -3.1408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961   -1.1141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4499    0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0389    2.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0604   -2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496   -3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9959    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3281    3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7032   -4.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    4.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -2.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2537   -1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5838   -1.9293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1944    1.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    2.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0993    1.1907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4078    1.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -3.6022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7451    3.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4894    5.1104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 48  1  0  0  0  0
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  4 27  1  0  0  0  0
  4 50  1  0  0  0  0
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  5  9  1  0  0  0  0
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  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69919752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
576

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgAACAAADAzBngYyzvMMFgCoAyTyTASCiCAnIiAI2CG+bNgOJvLGtbuEcShkwBHY+Qe42fOeoAABQAASAABAAAKAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-ethyl-1-[(3-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-ethyl-1-[(3-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)-2-indolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-ethyl-1-[(3-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
4-ethyl-1-[(3-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-ethyl-1-[(3-hydroxyphenyl)methyl]-3-(4-methoxyphenyl)indole-2-carboxylic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23NO4/c1-3-17-7-5-9-21-22(17)23(18-10-12-20(30-2)13-11-18)24(25(28)29)26(21)15-16-6-4-8-19(27)14-16/h4-14,27H,3,15H2,1-2H3,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
VJMLABNJTQSINV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
401.16270821

> <PUBCHEM_MOLECULAR_FORMULA>
C25H23NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
401.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C2C(=CC=C1)N(C(=C2C3=CC=C(C=C3)OC)C(=O)O)CC4=CC(=CC=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C2C(=CC=C1)N(C(=C2C3=CC=C(C=C3)OC)C(=O)O)CC4=CC(=CC=C4)O

> <PUBCHEM_CACTVS_TPSA>
71.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.16270821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  15  8
12  19  8
12  20  8
13  17  8
15  17  8
16  22  8
16  23  8
19  24  8
20  25  8
22  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  29  8
5  7  8
5  9  8
6  10  8
6  7  8
6  8  8
7  13  8
8  9  8

$$$$