985988
  -OEChem-04262410082D

 67 70  0     0  0  0  0  0  0999 V2000
    4.6660   -2.7500    0.0000 O   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    0.2500    0.0000 N   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
    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
    7.2641   -0.2500    0.0000 C   0  0  0  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   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7500    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
    8.1301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    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
    5.5320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.2153    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
    4.6381    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    4.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.2750    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
    7.8010   -2.9400    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
    9.3062    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.7869    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
    1.4619    2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.2718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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 20  1  0  0  0  0
  1 31  1  0  0  0  0
  2 26  1  0  0  0  0
  2 32  1  0  0  0  0
  3 27  1  0  0  0  0
  3 33  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 14  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 16  2  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  1  0  0  0  0
 15 21  2  0  0  0  0
 17 24  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 25  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 23  2  0  0  0  0
 20 28  2  0  0  0  0
 21 26  1  0  0  0  0
 21 47  1  0  0  0  0
 22 29  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 27  2  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 30  2  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
985988

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-ethylpropyl)-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-pentan-3-ylquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pentan-3-ylquinazoline

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-pentan-3-ylquinazoline

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-ethylpropyl)-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazino]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H34N4O3/c1-6-18(7-2)25-27-20-17-24(33-5)23(32-4)16-19(20)26(28-25)30-14-12-29(13-15-30)21-10-8-9-11-22(21)31-3/h8-11,16-18H,6-7,12-15H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
KWZYSJAKRJBKQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
450.26309096

> <PUBCHEM_MOLECULAR_FORMULA>
C26H34N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
450.6

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

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

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.26309096

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  15  8
14  20  8
14  22  8
15  19  8
15  21  8
19  23  8
20  28  8
21  26  8
22  29  8
23  27  8
26  27  8
28  30  8
29  30  8
6  12  8
6  16  8
7  16  8
7  19  8

$$$$