70045039
  -OEChem-05072415242D

 61 64  0     1  0  0  0  0  0999 V2000
    2.0000   -1.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    1.7745    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5443   -3.0990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    2.9313    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4118    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    3.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    3.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7010    3.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0116    4.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688    2.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901    4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3473    2.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6580    3.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365    2.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324    1.3611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5810    4.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8234    4.2508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185    2.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3829    2.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    4.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    3.5567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    0.2043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    0.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    1.2374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    0.7051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -0.9524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.4201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    0.0807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5976    4.5495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1762    1.8038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1827    4.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7614    2.1379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -2.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2647    3.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -3.6883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.2942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 28  1  0  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 53  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 30  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  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 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
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 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
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 14 17  1  0  0  0  0
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 15 47  1  0  0  0  0
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 18 24  2  0  0  0  0
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 21 51  1  0  0  0  0
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 25 55  1  0  0  0  0
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 28 56  1  0  0  0  0
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 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70045039

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgAQAAAADQzBngY+xvPJlACgAzRnRACCiCAxIiAI2aA+7JgNJuLEsZuEMCpm0BnK6Aew0PMOoEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32N2O2/c1-28-24-15-22-20(17-26-23(22)16-25(24)29-2)11-6-7-13-27-14-8-12-21(18-27)19-9-4-3-5-10-19/h3-5,9-10,15-17,21,26H,6-8,11-14,18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CLZBCYFUOCATRN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
392.246378268

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
392.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=CN2)CCCCN3CCCC(C3)C4=CC=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=CN2)CCCCN3CCCC(C3)C4=CC=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
37.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
392.246378268

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
11  16  8
15  19  8
16  20  8
17  18  8
17  21  8
18  22  8
18  24  8
19  23  8
20  23  8
22  25  8
24  26  8
25  27  8
26  27  8
4  21  8
4  22  8
5  11  3

$$$$