60339047
  -OEChem-05062412352D

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    6.3981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.9171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8010   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 42  1  0  0  0  0
  4 11  2  0  0  0  0
  4 17  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 33  1  0  0  0  0
  7  9  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
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 20 23  2  0  0  0  0
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 25 30  1  0  0  0  0
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 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60339047

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
540

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAQAAAADCzhnwYx9vfIFACgAyZiZACCiCkhIqAJmKA+bJiOLqLE+duHPCjs0BPY6CeQwAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-phenoxyethyl)-1-(2-phenylquinazolin-4-yl)piperidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-phenoxyethyl)-1-(2-phenyl-4-quinazolinyl)-4-piperidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-phenoxyethyl)-1-(2-phenylquinazolin-4-yl)piperidin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(2-phenoxyethyl)-1-(2-phenylquinazolin-4-yl)piperidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-phenoxyethyl)-1-(2-phenylquinazolin-4-yl)piperidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-phenoxyethyl-[1-(2-phenylquinazolin-4-yl)-4-piperidyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H28N4O/c1-3-9-21(10-4-1)26-29-25-14-8-7-13-24(25)27(30-26)31-18-15-22(16-19-31)28-17-20-32-23-11-5-2-6-12-23/h1-14,22,28H,15-20H2

> <PUBCHEM_IUPAC_INCHIKEY>
JOINQJIPGXKSCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
424.22631153

> <PUBCHEM_MOLECULAR_FORMULA>
C27H28N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1NCCOC2=CC=CC=C2)C3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1NCCOC2=CC=CC=C2)C3=NC(=NC4=CC=CC=C43)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
50.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.22631153

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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  13  8
13  15  8
13  16  8
15  18  8
16  19  8
18  21  8
19  21  8
20  23  8
20  24  8
22  25  8
22  26  8
23  27  8
24  28  8
25  30  8
26  31  8
27  29  8
28  29  8
30  32  8
31  32  8
4  11  8
4  17  8
5  15  8
5  17  8

$$$$