70953569
  -OEChem-05072421412D

 93 96  0     0  0  0  0  0  0999 V2000
    2.8680   -0.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.0241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2082   -0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4728   -3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742   -2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8622   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1502   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5942   -2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4822    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.7804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -0.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.0218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    3.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 41  1  0  0  0  0
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 18 22  1  0  0  0  0
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 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
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 21 27  2  0  0  0  0
 22 25  2  0  0  0  0
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 23 25  1  0  0  0  0
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 24 60  1  0  0  0  0
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 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
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 30 66  1  0  0  0  0
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 33 34  2  0  0  0  0
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 36 76  1  0  0  0  0
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 37 79  1  0  0  0  0
 38 40  1  0  0  0  0
 38 80  1  0  0  0  0
 38 81  1  0  0  0  0
 39 82  1  0  0  0  0
 39 83  1  0  0  0  0
 39 84  1  0  0  0  0
 40 85  1  0  0  0  0
 40 86  1  0  0  0  0
 40 87  1  0  0  0  0
 41 88  1  0  0  0  0
 41 89  1  0  0  0  0
 41 90  1  0  0  0  0
 42 91  1  0  0  0  0
 42 92  1  0  0  0  0
 42 93  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70953569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADCzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA+7JiNbqLE+duUNCpu0BvK6Cew0JMOoEABQgASQABAgAKEACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-[2-(diethylamino)ethyl]-N4-[1-[[2-(dimethylamino)-6-propyl-phenyl]methyl]-4-piperidyl]-6,7-dimethoxy-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-[2-(diethylamino)ethyl]-N4-[1-[[2-(dimethylamino)-6-propylphenyl]methyl]-4-piperidinyl]-6,7-dimethoxyquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-[2-(diethylamino)ethyl]-4-<I>N</I>-[1-[[2-(dimethylamino)-6-propylphenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N-[2-(diethylamino)ethyl]-4-N-[1-[[2-(dimethylamino)-6-propylphenyl]methyl]piperidin-4-yl]-6,7-dimethoxyquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-[2-(diethylamino)ethyl]-N4-[1-[[2-(dimethylamino)-6-propyl-phenyl]methyl]piperidin-4-yl]-6,7-dimethoxy-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[[4-[[2-[2-(diethylamino)ethylamino]-6,7-dimethoxy-quinazolin-4-yl]amino]piperidino]methyl]-3-propyl-phenyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C33H51N7O2/c1-8-12-24-13-11-14-29(38(4)5)27(24)23-40-18-15-25(16-19-40)35-32-26-21-30(41-6)31(42-7)22-28(26)36-33(37-32)34-17-20-39(9-2)10-3/h11,13-14,21-22,25H,8-10,12,15-20,23H2,1-7H3,(H2,34,35,36,37)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRLDFMHPCDNNPN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.4

> <PUBCHEM_EXACT_MASS>
577.41042390

> <PUBCHEM_MOLECULAR_FORMULA>
C33H51N7O2

> <PUBCHEM_MOLECULAR_WEIGHT>
577.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC1=C(C(=CC=C1)N(C)C)CN2CCC(CC2)NC3=NC(=NC4=CC(=C(C=C43)OC)OC)NCCN(CC)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=C(C(=CC=C1)N(C)C)CN2CCC(CC2)NC3=NC(=NC4=CC(=C(C=C43)OC)OC)NCCN(CC)CC

> <PUBCHEM_CACTVS_TPSA>
78

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
577.41042390

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
16  18  8
16  19  8
17  21  8
18  22  8
19  23  8
21  26  8
21  27  8
22  25  8
23  25  8
26  32  8
27  33  8
32  34  8
33  34  8
6  17  8
6  28  8
7  26  8
7  28  8

$$$$