69688982
  -OEChem-04262419092D

 56 59  0     0  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  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
    8.4942    1.3865    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
    8.1282    0.0205    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
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    9.8602   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -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
    4.6641   -0.9795    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
    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
    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
    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
    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
    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
   10.9692    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
   10.3042    2.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.1405    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
    7.5913   -0.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5913   -2.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -3.0995    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
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  1 28  1  0  0  0  0
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  2 29  1  0  0  0  0
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  3 40  1  0  0  0  0
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  4 19  1  0  0  0  0
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  5 21  1  0  0  0  0
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  7 50  1  0  0  0  0
  8  9  1  0  0  0  0
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  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 34  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69688982

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
509

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADgzBngYz9vbIFACgAyZiZACCiCkhIqAJmKA+7JiNLqLE+duENCpu0BvK6Cew0NMPoEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N5O2/c1-28-18-12-16-17(13-19(18)29-2)26-21(27-20(16)23)25-14-22(8-10-24-11-9-22)15-6-4-3-5-7-15/h3-7,12-13,24H,8-11,14H2,1-2H3,(H3,23,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
VTVXEYHVNYIGCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
393.21647512

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)NCC3(CCNCC3)C4=CC=CC=C4)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)NCC3(CCNCC3)C4=CC=CC=C4)N)OC

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.21647512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  20  8
18  20  8
21  22  8
21  24  8
22  23  8
22  25  8
24  26  8
25  27  8
26  27  8
5  19  8
5  21  8
6  19  8
6  23  8

$$$$