22997455
  -OEChem-04242418072D

 55 58  0     0  0  0  0  0  0999 V2000
   10.7282    4.6550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.1308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8450    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    1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.1550    0.0000 N   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
    7.2641   -1.3450    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
    7.2641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -3.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -3.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.1656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 16  1  0  0  0  0
  2 45  1  0  0  0  0
  3 21  1  0  0  0  0
  3 28  1  0  0  0  0
  4 22  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  7 19  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 29  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 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>
22997455

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIACAAADA7hnyYz9vcIFgCgAyZiZACCiCkhJ6AJmCA+7piPfqLF+9uUNCpuwBva6Cew0BMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]-1-piperazinyl]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[4-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]piperazin-1-yl]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]piperazino]ethanol

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

> <PUBCHEM_IUPAC_INCHIKEY>
KGESWHKNMCKKHY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
428.1615184

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
428.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)N4CCN(CC4)CCO)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)N4CCN(CC4)CCO)OC

> <PUBCHEM_CACTVS_TPSA>
71

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.1615184

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  15  8
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  29  8
27  29  8
7  14  8
7  19  8
8  17  8
8  19  8

$$$$