64622
  -OEChem-04252412262D

 70 74  0     0  0  0  0  0  0999 V2000
    2.8070   -2.5699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0031    4.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -2.5699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    1.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    3.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -4.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5092   -5.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368   -5.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5092   -4.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8876   -6.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -3.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5390   -1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -1.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050   -0.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2711    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4050    2.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    4.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1371    4.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9284   -1.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1930    0.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4831   -0.1525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8816    0.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3491    1.3475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    2.0378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7477    2.8225    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3491    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1930    3.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8681    4.6201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2710    7.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1791    4.3932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060    5.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5591    5.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 47  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
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 24 63  1  0  0  0  0
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 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 64  1  0  0  0  0
 28 30  1  0  0  0  0
 28 65  1  0  0  0  0
 29 30  2  0  0  0  0
 29 66  1  0  0  0  0
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 31 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64622

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGDAAAAAAABAAAAHgAQAAAADwzBkAYyxoPABACIACVSUACCCAAhIgAIiIEPbIgOZjLEsZuVMChk1hHY6AeYyMCPAAAAAAAAEAAAAAQAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[4-(2-methoxyphenyl)-1-piperazinyl]butyl]-1-adamantanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]adamantane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[4-(2-methoxyphenyl)piperazino]butyl]adamantane-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H39N3O2/c1-31-24-7-3-2-6-23(24)29-12-10-28(11-13-29)9-5-4-8-27-25(30)26-17-20-14-21(18-26)16-22(15-20)19-26/h2-3,6-7,20-22H,4-5,8-19H2,1H3,(H,27,30)

> <PUBCHEM_IUPAC_INCHIKEY>
PRZPXKIXNNNNCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
425.30422750

> <PUBCHEM_MOLECULAR_FORMULA>
C26H39N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
425.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C34CC5CC(C3)CC(C5)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCCCNC(=O)C34CC5CC(C3)CC(C5)C4

> <PUBCHEM_CACTVS_TPSA>
44.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.30422750

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
25  26  8
25  27  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$