69688742
  -OEChem-04192402472D

 60 63  0     1  0  0  0  0  0999 V2000
    2.0000    0.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    2.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.5205    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.1282   -1.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.9795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.4795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9942    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4942    1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -0.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -1.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    1.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8866   -0.0901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5768    0.3085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0193    1.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0193    0.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297   -0.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267   -0.4544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9692    0.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9692    1.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    2.8631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4116    2.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3042    2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913   -0.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -0.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8822    1.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    1.5205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5913   -2.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3972   -2.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957   -2.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928   -2.9544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -2.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9932   -2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    1.5423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    2.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    1.5470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839   -2.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062   -3.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238   -2.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 29  1  0  0  0  0
  2 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 41  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  5 47  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 53  1  0  0  0  0
  8 54  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  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 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 19  2  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  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 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69688742

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
635

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAACx8AAAHgAQAAAADgzBngYz9vfIFACgAyZmZACCiCkhIqAJmKA+7JiNLqLE+duENCpu0BvK6Cew0BMPIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-[[4-(1,2-dihydropyridin-5-yl)-4-piperidyl]methyl]-6,7-dimethoxy-N2-methyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-[[4-(1,2-dihydropyridin-5-yl)-4-piperidinyl]methyl]-6,7-dimethoxy-N2-methylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-[[4-(1,2-dihydropyridin-5-yl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-<I>N</I>-methylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N-[[4-(1,2-dihydropyridin-5-yl)piperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-[[4-(1,2-dihydropyridin-5-yl)piperidin-4-yl]methyl]-6,7-dimethoxy-N2-methyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-amino-6,7-dimethoxy-quinazolin-2-yl)-[[4-(1,2-dihydropyridin-5-yl)-4-piperidyl]methyl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30N6O2/c1-28(14-22(6-9-24-10-7-22)15-5-4-8-25-13-15)21-26-17-12-19(30-3)18(29-2)11-16(17)20(23)27-21/h4-5,11-13,24-25H,6-10,14H2,1-3H3,(H2,23,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZIHQULOLFCSSTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
410.24302422

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1(CCNCC1)C2=CNCC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1(CCNCC1)C2=CNCC=C2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

> <PUBCHEM_CACTVS_TPSA>
97.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.24302422

> <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

$$$$