54758539
  -OEChem-04162404242D

 61 64  0     0  0  0  0  0  0999 V2000
    4.6660   -2.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6381    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2641   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9215   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9215   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6671    3.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    4.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    4.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    2.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    3.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8742    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 29  1  0  0  0  0
  2 22  1  0  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  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
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  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
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  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
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 17 23  2  0  0  0  0
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 18 27  1  0  0  0  0
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 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
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 30 57  1  0  0  0  0
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 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54758539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-propan-2-ylquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-propan-2-ylquinazoline

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-propan-2-ylquinazoline

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N4O3/c1-16(2)23-25-18-15-22(31-5)21(30-4)14-17(18)24(26-23)28-12-10-27(11-13-28)19-8-6-7-9-20(19)29-3/h6-9,14-16H,10-13H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
QPUARXBBBJKJPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
422.23179083

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
422.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.23179083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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
13  17  8
13  19  8
14  15  8
14  20  8
15  21  8
17  23  8
19  24  8
20  22  8
21  25  8
22  25  8
23  28  8
24  28  8
6  12  8
6  16  8
7  15  8
7  16  8

$$$$