69689711
  -OEChem-05062420472D

 72 76  0     0  0  0  0  0  0999 V2000
    4.0000   -3.9941    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    0.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    2.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.5300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6260    3.0046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321    1.4492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1160    0.0636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3962    2.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660   -0.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.5300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0000   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7320    2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   -3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6260    0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5321    2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2680    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3923    3.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -2.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -1.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    0.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923    0.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781   -0.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    0.0776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174   -1.6081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -2.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    0.9466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9174    0.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1077    0.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4174   -0.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3800   -2.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -0.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1900   -3.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200   -2.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100   -3.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8660    3.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -2.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.8591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.2621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7359    0.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7998   -0.4697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5780    2.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    1.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -3.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7540    3.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1340    4.5900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140    3.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9343    2.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123    3.9965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3899    4.6141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    3.9917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 21  1  0  0  0  0
  2 35  1  0  0  0  0
  3 26  1  0  0  0  0
  3 37  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 25  1  0  0  0  0
  5 34  2  0  0  0  0
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  6 34  1  0  0  0  0
  7 28  1  0  0  0  0
  7 60  1  0  0  0  0
  7 61  1  0  0  0  0
  8 34  1  0  0  0  0
  8 38  1  0  0  0  0
  8 69  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 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 14  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 16  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 23  1  0  0  0  0
 18 51  1  0  0  0  0
 19 24  2  0  0  0  0
 19 52  1  0  0  0  0
 20 25  1  0  0  0  0
 20 28  1  0  0  0  0
 21 26  2  0  0  0  0
 22 30  2  0  0  0  0
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 23 27  2  0  0  0  0
 23 53  1  0  0  0  0
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 27 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  1  0  0  0  0
 30 57  1  0  0  0  0
 31 33  2  0  0  0  0
 31 58  1  0  0  0  0
 32 36  2  0  0  0  0
 33 36  1  0  0  0  0
 33 59  1  0  0  0  0
 35 62  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
 37 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69689711

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
731

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgIQAAAADg7BniYz9vfIFACgAyZiZACCiCkhJ6AJmKA+7piNLiLF+9uENCpuwBvK6Cew0PMPoEABYgAaQABAgALEADSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[[1-[(3-chlorophenyl)methyl]-4-phenyl-4-piperidyl]methyl]-6,7-dimethoxy-N2-methyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[1-[(3-chlorophenyl)methyl]-4-phenyl-4-piperidinyl]methyl]-6,7-dimethoxy-N2-methylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[[1-[(3-chlorophenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-<I>N</I>-methylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
5-[[1-[(3-chlorophenyl)methyl]-4-phenylpiperidin-4-yl]methyl]-6,7-dimethoxy-2-N-methylquinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[[1-[(3-chlorophenyl)methyl]-4-phenyl-piperidin-4-yl]methyl]-6,7-dimethoxy-N2-methyl-quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-amino-5-[[1-(3-chlorobenzyl)-4-phenyl-4-piperidyl]methyl]-6,7-dimethoxy-quinazolin-2-yl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H34ClN5O2/c1-33-29-34-24-17-25(37-2)27(38-3)23(26(24)28(32)35-29)18-30(21-9-5-4-6-10-21)12-14-36(15-13-30)19-20-8-7-11-22(31)16-20/h4-11,16-17H,12-15,18-19H2,1-3H3,(H3,32,33,34,35)

> <PUBCHEM_IUPAC_INCHIKEY>
PRRLCKJMRFKIPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
531.2401030

> <PUBCHEM_MOLECULAR_FORMULA>
C30H34ClN5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
532.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=NC2=CC(=C(C(=C2C(=N1)N)CC3(CCN(CC3)CC4=CC(=CC=C4)Cl)C5=CC=CC=C5)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=NC2=CC(=C(C(=C2C(=N1)N)CC3(CCN(CC3)CC4=CC(=CC=C4)Cl)C5=CC=CC=C5)OC)OC

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.2401030

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
15  18  8
15  19  8
16  20  8
16  21  8
18  23  8
19  24  8
20  25  8
20  28  8
21  26  8
22  30  8
22  31  8
23  27  8
24  27  8
25  29  8
26  29  8
30  32  8
31  33  8
32  36  8
33  36  8
5  25  8
5  34  8
6  28  8
6  34  8

$$$$