69951018
  -OEChem-06191313262D

 76 80  0     0  0  0  0  0  0999 V2000
    6.5000   -3.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    2.5210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4942   -0.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4942   -2.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -1.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    0.7890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320   -0.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -0.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -2.4431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -3.9431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5000   -0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0000    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2320    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0981   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641   -2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8301   -2.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    3.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    3.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6900    1.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.9841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    3.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7169   -0.2885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7169   -3.5977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.5010   -4.2531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8100    4.7900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
69951018

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
786

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx9AAAHgAQAAAADIzhngYz9vfIFACoAyZidACCiCkhIqAJmCA+7JiPbqLE+duXNCpu1hva6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H37N7O4/c1-33(26-31-22-18-24(38-3)23(37-2)17-21(22)25(29)32-26)19-28(35-13-15-39-16-14-35)9-11-34(12-10-28)27(36)30-20-7-5-4-6-8-20/h4-8,17-18H,9-16,19H2,1-3H3,(H,30,36)(H2,29,31,32)

> <PUBCHEM_IUPAC_INCHIKEY>
HJCJTCBDKFALAT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
535.290703

> <PUBCHEM_MOLECULAR_FORMULA>
C28H37N7O4

> <PUBCHEM_MOLECULAR_WEIGHT>
535.63788

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CC1(CCN(CC1)C(=O)NC2=CC=CC=C2)N3CCOCC3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CC1(CCN(CC1)C(=O)NC2=CC=CC=C2)N3CCOCC3)C4=NC5=CC(=C(C=C5C(=N4)N)OC)OC

> <PUBCHEM_CACTVS_TPSA>
118

> <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>
6

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$