70246539
  -OEChem-05142401112D

 76 80  0     1  0  0  0  0  0999 V2000
    2.8680    1.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.3387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.1613    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   10.2773    3.8236    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    1.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.1613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9564    2.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7884    4.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7773    4.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5320    2.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2745    3.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -3.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3208    3.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2651   -3.0287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70246539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
652

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEABYAAAACx9AAAHgAQAAAADCzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA+bJiMbqLE+duUNChs0BPI6CewwPAOQEABQAAKAACAgAKAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-benzyl-4-piperidyl)-7-ethyl-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7-ethyl-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-[1-(phenylmethyl)-4-piperidinyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-benzylpiperidin-4-yl)-7-ethyl-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(1-benzylpiperidin-4-yl)-7-ethyl-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-ethyl-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)-N-[1-(phenylmethyl)piperidin-4-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1-benzyl-4-piperidyl)-[7-ethyl-6-methoxy-2-(4-methyl-1,4-diazepan-1-yl)quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H40N6O/c1-4-23-19-26-25(20-27(23)36-3)28(32-29(31-26)35-14-8-13-33(2)17-18-35)30-24-11-15-34(16-12-24)21-22-9-6-5-7-10-22/h5-7,9-10,19-20,24H,4,8,11-18,21H2,1-3H3,(H,30,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
ZDRDEVVKXDJWPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
488.32635992

> <PUBCHEM_MOLECULAR_FORMULA>
C29H40N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
488.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC2=C(C=C1OC)C(=NC(=N2)N3CCCN(CC3)C)NC4CCN(CC4)CC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC2=C(C=C1OC)C(=NC(=N2)N3CCCN(CC3)C)NC4CCN(CC4)CC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
56.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
488.32635992

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  21  8
18  26  8
18  27  8
21  23  8
21  24  8
23  28  8
24  30  8
26  32  8
27  33  8
28  29  8
29  30  8
32  34  8
33  34  8
6  14  8
6  22  8
7  22  8
7  23  8

$$$$