22997366
  -OEChem-04252422222D

 64 68  0     0  0  0  0  0  0999 V2000
   10.7282    4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6535   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5287   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 25  1  0  0  0  0
  2 33  1  0  0  0  0
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  4 12  1  0  0  0  0
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  5  8  1  0  0  0  0
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  5 47  1  0  0  0  0
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  7 21  2  0  0  0  0
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 10 40  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
22997366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgIQAAAADC7BnyYz9vfIFACgAyZiZACCiCkhJ6AJmKA+7piNLqLF+9uENCpu0BvK6Cew0BMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-benzyl-4-piperidyl)-2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-6,7-dimethoxy-N-[1-(phenylmethyl)-4-piperidinyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(1-benzylpiperidin-4-yl)-2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-6,7-dimethoxy-N-[1-(phenylmethyl)piperidin-4-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-benzyl-4-piperidyl)-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H29ClN4O2/c1-34-25-16-23-24(17-26(25)35-2)31-27(20-8-10-21(29)11-9-20)32-28(23)30-22-12-14-33(15-13-22)18-19-6-4-3-5-7-19/h3-11,16-17,22H,12-15,18H2,1-2H3,(H,30,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
TVBGOQLSYLHAGC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
488.1979039

> <PUBCHEM_MOLECULAR_FORMULA>
C28H29ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
489.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)NC4CCN(CC4)CC5=CC=CC=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)NC4CCN(CC4)CC5=CC=CC=C5)OC

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.1979039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
14  16  8
15  17  8
15  18  8
16  19  8
16  20  8
17  22  8
18  23  8
19  24  8
20  25  8
22  26  8
23  26  8
24  27  8
25  27  8
28  29  8
28  30  8
29  31  8
30  32  8
31  34  8
32  34  8
6  14  8
6  21  8
7  19  8
7  21  8

$$$$