22997365
  -OEChem-05181314172D

 51 54  0     0  0  0  0  0  0999 V2000
    2.0000    3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    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
    6.3301   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    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
    8.0901    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    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
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    3.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0361    0.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2663    1.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203    1.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764    3.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540    3.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364    3.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22997365

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIAAAAADA7BnyYz9vcIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9uUNCpuwBvK6Cew0BMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methyl-1-piperazinyl)quinazoline

> <PUBCHEM_IUPAC_NAME>
2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chlorophenyl)-6,7-dimethoxy-4-(4-methylpiperazino)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23ClN4O2/c1-25-8-10-26(11-9-25)21-16-12-18(27-2)19(28-3)13-17(16)23-20(24-21)14-4-6-15(22)7-5-14/h4-7,12-13H,8-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HQFWHSZCXODBIZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
398.150954

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
398.88592

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.150954

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
12  14  8
14  15  8
14  16  8
15  18  8
16  19  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
6  12  8
6  17  8
7  15  8
7  17  8

$$$$