21002921
  -OEChem-05102421222D

 43 45  0     1  0  0  0  0  0999 V2000
    2.8680    0.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5173    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -1.9097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -2.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -2.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -2.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -1.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -0.4347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -3.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -1.9804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -0.4804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.5543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.4933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  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 13  1  0  0  0  0
  4 12  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 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21002921

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
332

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAAAAAADCzBngY39vcIFACgAyZjZACCiCkxIqAJ2CA+bJiMLqLE+duENChswBPI6CewwBAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methoxy-N-methyl-N-(1-methyl-4-piperidyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-N-methyl-N-(1-methyl-4-piperidinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-methoxy-<I>N</I>-methyl-<I>N</I>-(1-methylpiperidin-4-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-N-methyl-N-(1-methylpiperidin-4-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-methoxyquinazolin-4-yl)-methyl-(1-methyl-4-piperidyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N4O/c1-19-8-6-12(7-9-19)20(2)16-14-10-13(21-3)4-5-15(14)17-11-18-16/h4-5,10-12H,6-9H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
QKVOFEVDKXOTPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
286.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
286.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCC(CC1)N(C)C2=NC=NC3=C2C=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCC(CC1)N(C)C2=NC=NC3=C2C=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12  14  8
14  15  8
14  16  8
15  18  8
16  19  8
18  20  8
19  20  8
4  12  8
4  17  8
5  15  8
5  17  8

$$$$