70500445
  -OEChem-05072413282D

 62 65  0     0  0  0  0  0  0999 V2000
   13.3263    1.1550    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
   10.7282    1.6550    0.0000 C   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
   10.7282    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.1550    0.0000 C   0  0  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
   11.5942    3.1550    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
   12.4602    2.6550    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
    7.2641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.3450    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
    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
    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
    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
   10.5161    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176    2.5473    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
   11.9928    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6723    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1502   -0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7703    0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182    0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382   -0.8819    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
    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 19  2  0  0  0  0
  2 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3 29  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 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  6 23  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  2  0  0  0  0
  8 25  1  0  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 53  1  0  0  0  0
 27 29  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70500445

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8WIEAAAAAAACx8AAAHgAQAAAADQzBngYz9vdIFACoA6ZyZACCiCkhIqABmCE+7NiNbrLE+NuUNCpuwBvK6We40dMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-isopropyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-1-piperazinyl]-2-propan-2-yl-1-cyclohex-2-enone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-propan-2-ylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_NAME>
3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-2-propan-2-ylcyclohex-2-en-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperazin-1-yl]-2-propan-2-yl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)piperazino]-2-isopropyl-cyclohex-2-en-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H31N5O3/c1-14(2)21-17(6-5-7-18(21)29)27-8-10-28(11-9-27)23-25-16-13-20(31-4)19(30-3)12-15(16)22(24)26-23/h12-14H,5-11H2,1-4H3,(H2,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
GQNIYMIQVIAXPR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
425.24268987

> <PUBCHEM_MOLECULAR_FORMULA>
C23H31N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(CCCC1=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(CCCC1=O)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.24268987

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
23  24  8
23  26  8
24  25  8
24  27  8
26  28  8
27  29  8
28  29  8
6  20  8
6  23  8
7  20  8
7  25  8

$$$$