69951017
  -OEChem-06191310522D

 76 80  0     0  0  0  0  0  0999 V2000
    6.5000    4.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3603    1.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3603   -0.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    2.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000   -0.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    1.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301    1.5981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    0.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301   -1.4019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.2321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6340    3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981    1.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6962    1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301   -0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6962    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5901    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5901   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -4.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4962    1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4962    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3564    2.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3564   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077    1.7087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4750   -0.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4750    0.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7646    2.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9675    2.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250    0.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3923   -1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826   -0.8460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5250   -0.1665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766    2.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    2.7057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    2.0155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4219    4.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234    3.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9766    3.4904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    4.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    0.4781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4966    2.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6996    2.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -1.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -3.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -3.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5829    2.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5829   -1.0565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -4.6350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2932   -1.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671   -1.7119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9764    2.6246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3540    3.2422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7364    2.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7364   -1.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3540   -2.0461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9764   -1.4285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  2  0  0  0  0
  3 36  1  0  0  0  0
  3 38  1  0  0  0  0
  4 37  1  0  0  0  0
  4 39  1  0  0  0  0
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  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  7 15  1  0  0  0  0
  7 23  1  0  0  0  0
  7 58  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  8 61  1  0  0  0  0
  9 24  2  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 29  2  0  0  0  0
 11 29  1  0  0  0  0
 11 69  1  0  0  0  0
 11 70  1  0  0  0  0
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 12 14  1  0  0  0  0
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 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 46  1  0  0  0  0
 17 49  1  0  0  0  0
 18 21  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 20  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 56  1  0  0  0  0
 20 57  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 23 24  1  0  0  0  0
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 27 32  2  0  0  0  0
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 29 30  1  0  0  0  0
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 31 64  1  0  0  0  0
 32 35  1  0  0  0  0
 32 65  1  0  0  0  0
 33 36  1  0  0  0  0
 33 66  1  0  0  0  0
 34 37  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 36 37  2  0  0  0  0
 38 71  1  0  0  0  0
 38 72  1  0  0  0  0
 38 73  1  0  0  0  0
 39 74  1  0  0  0  0
 39 75  1  0  0  0  0
 39 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69951017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
771

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx9AAAHgAQAAAADIzhnwYz9vfIFACoAyZidACCiCkhIqAJmKA+7JiPbqLE+duXNCpu1hva6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-morpholino-N-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]methyl]-4-(4-morpholinyl)-N-phenyl-1-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME>
4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]methyl]-4-morpholin-4-yl-N-phenylpiperidine-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-morpholin-4-yl-N-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino]methyl]-4-morpholino-N-phenyl-piperidine-1-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H37N7O4/c1-37-23-16-21-22(17-24(23)38-2)32-25(33-26(21)29)18-30-19-28(35-12-14-39-15-13-35)8-10-34(11-9-28)27(36)31-20-6-4-3-5-7-20/h3-7,16-17,30H,8-15,18-19H2,1-2H3,(H,31,36)(H2,29,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
OLFBSKZTAIACNP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
535.290703

> <PUBCHEM_MOLECULAR_FORMULA>
C28H37N7O4

> <PUBCHEM_MOLECULAR_WEIGHT>
535.63788

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=O)NC4=CC=CC=C4)N5CCOCC5)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=O)NC4=CC=CC=C4)N5CCOCC5)N)OC

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
535.290703

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
26

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  24  8
10  29  8
25  26  8
25  27  8
26  31  8
27  32  8
28  30  8
28  33  8
29  30  8
30  34  8
31  35  8
32  35  8
33  36  8
34  37  8
36  37  8
9  24  8
9  28  8

$$$$