22997398
  -OEChem-05102419322D

 61 65  0     0  0  0  0  0  0999 V2000
   10.7282    4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8718    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9215   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8742    4.8941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 22  1  0  0  0  0
  2 32  1  0  0  0  0
  3 23  1  0  0  0  0
  3 34  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 13  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
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 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
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 31 55  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
22997398

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgIAAAAADA7BnyYz9vcIFACgAyZiZACCiCkhJ6AJmCA+7piNbqLF+9uUNCpuwBvK6Cew0BMOJEABAgACQABIgAIEAASAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-6,7-dimethoxyquinazoline

> <PUBCHEM_IUPAC_NAME>
4-(4-benzylpiperazin-1-yl)-2-(4-chlorophenyl)-6,7-dimethoxyquinazoline

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H27ClN4O2/c1-33-24-16-22-23(17-25(24)34-2)29-26(20-8-10-21(28)11-9-20)30-27(22)32-14-12-31(13-15-32)18-19-6-4-3-5-7-19/h3-11,16-17H,12-15,18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OMZJJNMHRKQXIV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
474.1822538

> <PUBCHEM_MOLECULAR_FORMULA>
C27H27ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
475.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)N4CCN(CC4)CC5=CC=CC=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=C(C=C3)Cl)N4CCN(CC4)CC5=CC=CC=C5)OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.1822538

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
13  14  8
14  16  8
14  17  8
15  19  8
15  20  8
16  21  8
17  22  8
19  25  8
20  26  8
21  23  8
22  23  8
24  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  31  8
30  33  8
31  33  8
6  13  8
6  18  8
7  16  8
7  18  8

$$$$