70509998
  -OEChem-05112402412D

 58 61  0     1  0  0  0  0  0999 V2000
   10.7282    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.1550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2142    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9233    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
  3 28  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 51  1  0  0  0  0
  8 52  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 44  1  0  0  0  0
 22 26  2  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 29  2  0  0  0  0
 25 48  1  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 29 50  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70509998

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADQzBngYz9vdIFACoAydydACCiCkhIqAJmCE+7JiNbrLE/duUNCpuxhvK6Ce42NOOoEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-phenyl-propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-phenyl-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-phenylpropan-1-one

> <PUBCHEM_IUPAC_NAME>
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-phenylpropan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-phenyl-propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2-phenyl-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N5O3/c1-15(16-7-5-4-6-8-16)22(29)27-9-11-28(12-10-27)23-25-18-14-20(31-3)19(30-2)13-17(18)21(24)26-23/h4-8,13-15H,9-12H2,1-3H3,(H2,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
XUMODBIQBJQUOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
421.21138974

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)C(=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)C(=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.21138974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  3
16  21  8
16  22  8
18  19  8
18  23  8
19  20  8
19  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  29  8
26  29  8
27  28  8
6  15  8
6  18  8
7  15  8
7  20  8

$$$$