69689011
  -OEChem-04252402222D

 52 54  0     1  0  0  0  0  0999 V2000
    2.8680    0.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    2.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.5205    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    0.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.4795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3622    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3622    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    1.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8872    0.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7545   -0.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4448    0.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9698    2.8631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2796    2.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8371    0.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8371    1.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -0.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.0995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822   -0.4795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1722    2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
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  3 13  1  0  0  0  0
  3 39  1  0  0  0  0
  4 11  1  0  0  0  0
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  8 14  1  0  0  0  0
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  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
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 12 32  1  0  0  0  0
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 15 42  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69689011

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAQAAAADgzBngYz9vfIFACgAyZiZACCiCkhIqABmKA+7JiNLqLE+NuENCpu0BvK6Cew0BMPIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-N2-methyl-N2-[(4-methyl-4-piperidyl)methyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-N2-methyl-N2-[(4-methyl-4-piperidinyl)methyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-2-<I>N</I>-methyl-2-<I>N</I>-[(4-methylpiperidin-4-yl)methyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-2-N-methyl-2-N-[(4-methylpiperidin-4-yl)methyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-N2-methyl-N2-[(4-methylpiperidin-4-yl)methyl]quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-[(4-methyl-4-piperidyl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27N5O2/c1-18(5-7-20-8-6-18)11-23(2)17-21-13-10-15(25-4)14(24-3)9-12(13)16(19)22-17/h9-10,20H,5-8,11H2,1-4H3,(H2,19,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
MCXAIELBMNBSDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
345.21647512

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
345.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCNCC1)CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CCNCC1)CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.21647512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
17  19  8
17  20  8
18  19  8
19  21  8
20  22  8
21  23  8
22  23  8
5  16  8
5  17  8
6  16  8
6  18  8

$$$$