60291596
  -OEChem-06191309292D

 55 58  0     1  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    1.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -1.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9405    1.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3181    1.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7005    1.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5002   -1.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304   -0.9696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8844   -0.7394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 14  1  0  0  0  0
  2 41  1  0  0  0  0
  3 27  1  0  0  0  0
  3 29  1  0  0  0  0
  4 28  1  0  0  0  0
  4 30  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  2  0  0  0  0
  8 20  1  0  0  0  0
  8 48  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  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 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  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
M  END
> <PUBCHEM_COMPOUND_CID>
60291596

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
543

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQCAAADR7hniYz9vdIFgCgAyZiZACCiCkhJ6AJmCA+7piNPqLF+9uEdCpuwBvK+Cew0PMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]-(4-chlorophenyl)methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-piperidinyl]-(4-chlorophenyl)methanol

> <PUBCHEM_IUPAC_NAME>
[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-(4-chlorophenyl)methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperidin-4-yl]-(4-chlorophenyl)methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]-(4-chlorophenyl)methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25ClN4O3/c1-29-18-11-16-17(12-19(18)30-2)25-22(26-21(16)24)27-9-7-14(8-10-27)20(28)13-3-5-15(23)6-4-13/h3-6,11-12,14,20,28H,7-10H2,1-2H3,(H2,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
JDZHQSBQGXPFCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
428.161518

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
428.9119

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)C(C4=CC=C(C=C4)Cl)O)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)C(C4=CC=C(C=C4)Cl)O)N)OC

> <PUBCHEM_CACTVS_TPSA>
93.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.161518

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  18  8
17  22  8
18  23  8
19  21  8
19  25  8
14  2  3
20  21  8
21  26  8
22  24  8
23  24  8
25  27  8
26  28  8
27  28  8
6  16  8
6  19  8
7  16  8
7  20  8

$$$$