51457145
  -OEChem-04192419402D

 65 69  0     1  0  0  0  0  0999 V2000
    4.6660   -4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.7500    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
    4.6660   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4762    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.0954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    4.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -5.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.6844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    5.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
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  2 33  1  0  0  0  0
  3 26  1  0  0  0  0
  3 35  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
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  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  6  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  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
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
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 18 23  2  0  0  0  0
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 30 54  1  0  0  0  0
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 32 34  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51457145

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAAAAAADCzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNbqLE+duUNCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-4-[(3R)-4-(3-methoxyphenyl)-3-methyl-piperazin-1-yl]-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-4-[(3R)-4-(3-methoxyphenyl)-3-methyl-1-piperazinyl]-2-phenylquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-[(3<I>R</I>)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-phenylquinazoline

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-2-phenylquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-4-[(3R)-4-(3-methoxyphenyl)-3-methyl-piperazin-1-yl]-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6,7-dimethoxy-4-[(3R)-4-(3-methoxyphenyl)-3-methyl-piperazino]-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H30N4O3/c1-19-18-31(13-14-32(19)21-11-8-12-22(15-21)33-2)28-23-16-25(34-3)26(35-4)17-24(23)29-27(30-28)20-9-6-5-7-10-20/h5-12,15-17,19H,13-14,18H2,1-4H3/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PTEARFVFCJJVER-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
470.23179083

> <PUBCHEM_MOLECULAR_FORMULA>
C28H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
470.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CCN1C2=CC(=CC=C2)OC)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(CCN1C2=CC(=CC=C2)OC)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
470.23179083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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  16  8
13  17  8
14  15  8
15  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  25  8
20  24  8
22  24  8
23  26  8
25  26  8
27  28  8
27  29  8
28  31  8
29  32  8
31  34  8
32  34  8
6  14  8
6  21  8
7  18  8
7  21  8
8  12  6

$$$$