68130562
  -OEChem-05122418372D

 55 58  0     0  0  0  0  0  0999 V2000
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    7.1441    0.0797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.6370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    1.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653    4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7189    4.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6974    4.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9802    0.9444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    1.7243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7664    2.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1731    1.8619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -0.3337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    0.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    1.1160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.3361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -1.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.9582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -0.4574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.9897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4687    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8016    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9720    4.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3049    5.0875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -4.2264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    5.4216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3800   -4.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6200   -4.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 26  1  0  0  0  0
  2 25  1  0  0  0  0
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  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
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  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 46  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 14  2  0  0  0  0
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 12 13  1  0  0  0  0
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 16 21  2  0  0  0  0
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 18 23  2  0  0  0  0
 19 22  2  0  0  0  0
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 20 22  1  0  0  0  0
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 21 24  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 25  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
68130562

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAQAAAADQzBngY+xvPJlACgAzRnRACCiCAxIiAI2aA+7JgNJuLEsZuEMCpm0BnK6Aew0PMOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5,6-dimethoxy-3-[2-(4-phenyl-1-piperidyl)ethyl]-1H-indole

> <PUBCHEM_IUPAC_CAS_NAME>
5,6-dimethoxy-3-[2-(4-phenyl-1-piperidinyl)ethyl]-1H-indole

> <PUBCHEM_IUPAC_NAME_MARKUP>
5,6-dimethoxy-3-[2-(4-phenylpiperidin-1-yl)ethyl]-1<I>H</I>-indole

> <PUBCHEM_IUPAC_NAME>
5,6-dimethoxy-3-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-indole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5,6-dimethoxy-3-[2-(4-phenylpiperidin-1-yl)ethyl]-1H-indole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,6-dimethoxy-3-[2-(4-phenylpiperidino)ethyl]-1H-indole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N2O2/c1-26-22-14-20-19(16-24-21(20)15-23(22)27-2)10-13-25-11-8-18(9-12-25)17-6-4-3-5-7-17/h3-7,14-16,18,24H,8-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PACJPLHIFVVKDG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
364.215078140

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
364.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=CN2)CCN3CCC(CC3)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=CN2)CCN3CCC(CC3)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
37.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.215078140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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
11  15  8
13  16  8
13  17  8
14  19  8
15  20  8
16  18  8
16  21  8
18  23  8
19  22  8
20  22  8
21  24  8
23  25  8
24  25  8
4  17  8
4  18  8

$$$$