68782754
  -OEChem-04162408092D

 76 80  0     0  0  0  0  0  0999 V2000
   11.5942    4.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7500    0.0000 C   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
    8.9962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -6.2500    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
    6.3981   -6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7500    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
    5.5320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2708    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
    3.7320   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    6.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6671   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5195    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -4.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -5.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4762   -4.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3200   -6.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -6.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9995   -7.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -7.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -4.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3856    5.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841    5.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -2.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -2.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -3.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -0.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -0.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6162    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    6.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 31  1  0  0  0  0
  2 35  1  0  0  0  0
  3 30  1  0  0  0  0
  3 36  1  0  0  0  0
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  6 21  1  0  0  0  0
  6 48  1  0  0  0  0
  7 16  1  0  0  0  0
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  8 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 21  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
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 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 15 23  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 57  1  0  0  0  0
 19 58  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 22 24  1  0  0  0  0
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 31 34  2  0  0  0  0
 33 34  1  0  0  0  0
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 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
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 37 72  1  0  0  0  0
 37 73  1  0  0  0  0
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 38 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68782754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx9AAAHgIQAAAADC7hniYz9vfIFACgAyZiZACCiCkhJ+AJmKA+75iNLqPF+9uGPCru0BvK6Cew0BMOJEABAgACSABIgAIEAASQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-[(4-chloro-3-ethoxy-phenyl)methyl]-4-piperidyl]-6,7-dimethoxy-4-(1-piperidyl)quinazolin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[(4-chloro-3-ethoxyphenyl)methyl]-4-piperidinyl]-6,7-dimethoxy-4-(1-piperidinyl)-2-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-ylquinazolin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-[(4-chloranyl-3-ethoxy-phenyl)methyl]piperidin-4-yl]-6,7-dimethoxy-4-piperidin-1-yl-quinazolin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(4-chloro-3-ethoxy-benzyl)-4-piperidyl]-(6,7-dimethoxy-4-piperidino-quinazolin-2-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H38ClN5O3/c1-4-38-25-16-20(8-9-23(25)30)19-34-14-10-21(11-15-34)31-29-32-24-18-27(37-3)26(36-2)17-22(24)28(33-29)35-12-6-5-7-13-35/h8-9,16-18,21H,4-7,10-15,19H2,1-3H3,(H,31,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
FAYARPXVFXTZSQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.2

> <PUBCHEM_EXACT_MASS>
539.2663178

> <PUBCHEM_MOLECULAR_FORMULA>
C29H38ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
540.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCCCC5)OC)OC)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=CC(=C1)CN2CCC(CC2)NC3=NC4=CC(=C(C=C4C(=N3)N5CCCCC5)OC)OC)Cl

> <PUBCHEM_CACTVS_TPSA>
72

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
539.2663178

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
22  24  8
23  26  8
23  27  8
24  25  8
24  28  8
25  29  8
26  31  8
27  33  8
28  30  8
29  32  8
30  32  8
31  34  8
33  34  8
8  21  8
8  22  8
9  21  8
9  25  8

$$$$