69689695
  -OEChem-05211309152D

 69 72  0     0  0  0  0  0  0999 V2000
    4.0000   -3.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8603    0.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8603   -1.2921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    0.2321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301    0.7321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641   -0.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301   -2.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5981    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8660    2.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4641    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1962    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3301   -1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1962   -0.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0901    0.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0901   -1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9962    0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9962   -0.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8564    1.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8564   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.8426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174    0.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750   -1.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4675    1.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -0.2354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0250   -1.0325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923   -2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826   -1.7120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320   -0.3879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9966    1.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1996    1.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5970    3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    3.0420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    3.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.7690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0829    1.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0829   -1.9226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7932   -2.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671   -2.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4764    1.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8540    2.3762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2364    1.7538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2364   -2.2897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8540   -2.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4764   -2.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 34  1  0  0  0  0
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  3 35  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
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  5 20  1  0  0  0  0
  5 46  1  0  0  0  0
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  6 26  1  0  0  0  0
  7 24  2  0  0  0  0
  7 27  1  0  0  0  0
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  9 63  1  0  0  0  0
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 10 13  1  0  0  0  0
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 17 47  1  0  0  0  0
 18 22  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
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 26 59  1  0  0  0  0
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 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
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 31 61  1  0  0  0  0
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 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69689695

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
680

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADgzBnwYz9vfIFACoAyZidACCiCkhIqAJmKA+7JiNbqLE+duUNCpuxhvK6Cew0NMPoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N,N-dimethyl-4-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]methyl]-N,N-dimethyl-4-phenyl-1-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME>
4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-N,N-dimethyl-4-phenylpiperidine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N,N-dimethyl-4-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-N,N-dimethyl-4-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H34N6O3/c1-31(2)25(33)32-12-10-26(11-13-32,18-8-6-5-7-9-18)17-28-16-23-29-20-15-22(35-4)21(34-3)14-19(20)24(27)30-23/h5-9,14-15,28H,10-13,16-17H2,1-4H3,(H2,27,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
FDEISQGFFZCKKM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
478.269239

> <PUBCHEM_MOLECULAR_FORMULA>
C26H34N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
478.58656

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)N1CCC(CC1)(CNCC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
478.269239

> <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>
13

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  18  8
17  21  8
18  22  8
21  23  8
22  23  8
27  29  8
27  30  8
28  29  8
29  31  8
30  32  8
31  33  8
32  33  8
7  24  8
7  27  8
8  24  8
8  28  8

$$$$