70046570
  -OEChem-04252416342D

 65 68  0     1  0  0  0  0  0999 V2000
   12.3008    4.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    1.1962    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5443   -3.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    2.3529    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4118    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0761    2.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7654    1.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7010    2.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0116    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3688    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9901    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3473    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2793    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1365    1.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4324    0.7827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0256    1.3150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5810    3.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8234    3.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0556    3.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    2.9783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185    2.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1432   -0.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    0.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    0.6591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    0.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540   -1.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473   -0.9985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -0.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5976    3.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1762    1.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7614    1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2647    3.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -2.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -4.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4072    4.2659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8860    5.0004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1515    5.4793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -0.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -4.8726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.4926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -4.8726    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
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
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  3 31  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
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  5 24  1  0  0  0  0
  5 54  1  0  0  0  0
  6  7  1  0  0  0  0
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  6 32  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 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 41  1  0  0  0  0
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 27 28  2  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70046570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H34N2O3/c1-29-22-11-6-9-19(14-22)21-10-7-13-28(18-21)12-5-4-8-20-17-27-24-16-26(31-3)25(30-2)15-23(20)24/h6,9,11,14-17,21,27H,4-5,7-8,10,12-13,18H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UAPMYQCKVDPFKQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
422.25694295

> <PUBCHEM_MOLECULAR_FORMULA>
C26H34N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
422.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)C2CCCN(C2)CCCCC3=CNC4=CC(=C(C=C43)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)C2CCCN(C2)CCCCC3=CNC4=CC(=C(C=C43)OC)OC

> <PUBCHEM_CACTVS_TPSA>
46.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.25694295

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
12  16  8
12  17  8
16  19  8
17  20  8
18  21  8
18  23  8
19  22  8
20  22  8
21  24  8
21  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  23  8
5  24  8
6  12  3

$$$$