69951493
  -OEChem-05102422242D

 63 65  0     0  0  0  0  0  0999 V2000
    5.6282    2.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    2.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -3.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -5.1931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6282    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282    1.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    2.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -2.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    3.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6282    4.6370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    5.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -2.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -4.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -5.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5456    0.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2359   -0.3037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1032    0.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1032    1.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    1.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    0.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7108    2.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0205    2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3402   -1.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7388   -0.5854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6842   -0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5312   -0.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3042    0.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -0.8831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4742   -2.7757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8728   -2.0854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032    3.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6032    4.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    5.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1532    4.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6651    5.1931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4382    6.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5913    5.8131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.5385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -4.8477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -5.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -5.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -1.1713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -0.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -1.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -5.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -5.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -5.2148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 27  1  0  0  0  0
  2 29  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 44  1  0  0  0  0
  6 20  2  0  0  0  0
  6 22  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8 23  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69951493

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAQAAAADgzBnwYz9vfIFACoAydydACCiCkhIqABmKE+7JiNbrLE+NuUNCpuxhvK6Cew0BMPIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-methyl-1-piperidyl]butan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]methyl]-4-methyl-1-piperidinyl]-1-butanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-4-methylpiperidin-1-yl]butan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-4-methylpiperidin-1-yl]butan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-methyl-piperidin-1-yl]butan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-methyl-piperidino]butan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H33N5O3/c1-5-6-20(28)27-9-7-22(2,8-10-27)14-24-13-19-25-16-12-18(30-4)17(29-3)11-15(16)21(23)26-19/h11-12,24H,5-10,13-14H2,1-4H3,(H2,23,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
SFZNQPSCXIRWIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
415.25833993

> <PUBCHEM_MOLECULAR_FORMULA>
C22H33N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
415.5

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

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

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
415.25833993

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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
22  25  8
23  24  8
24  26  8
25  27  8
26  28  8
27  28  8
6  20  8
6  22  8
7  20  8
7  23  8

$$$$