70584510
  -OEChem-05191318082D

 56 58  0     1  0  0  0  0  0999 V2000
    8.9942   -0.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904    0.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    2.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    3.3681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    4.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -3.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6104    0.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9880    1.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704    0.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701   -2.6606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4003   -1.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542   -1.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 24  1  0  0  0  0
  2 26  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  4 17  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  2  0  0  0  0
  6 18  1  0  0  0  0
  6 49  1  0  0  0  0
  6 50  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70584510

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx8AAAHgAQAAAADCzBngYz9vdIFACgAyZiZACCiCkhIqABmCA+7JiNLqLE+NuENCpuwBvK6Cew0JMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-2-(2-pentyl-1-piperidyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-2-(2-pentyl-1-piperidinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-2-(2-pentylpiperidin-1-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-2-(2-pentylpiperidin-1-yl)quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30N4O2/c1-4-5-6-9-14-10-7-8-11-24(14)20-22-16-13-18(26-3)17(25-2)12-15(16)19(21)23-20/h12-14H,4-11H2,1-3H3,(H2,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
PDEYNQIGCAJDLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
358.236876

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4778

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1CCCCN1C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1CCCCN1C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC

> <PUBCHEM_CACTVS_TPSA>
73.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.236876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  20  8
17  21  8
18  20  8
20  22  8
21  23  8
22  24  8
23  24  8
4  14  8
4  17  8
5  14  8
5  18  8
7  10  3

$$$$