1230852
  -OEChem-06201305112D

 62 66  0     0  0  0  0  0  0999 V2000
    8.4869    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247   -2.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    0.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    3.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    2.8732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    4.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    5.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    3.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    4.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    4.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7096    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7096    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687   -3.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6628    1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8930    2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4807    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 31  1  0  0  0  0
  2 24  1  0  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 32  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 12  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  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 11  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
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 26  2  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  2  0  0  0  0
 24 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1230852

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAABgAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N4O3/c1-30-21-10-5-4-9-20(21)28-11-13-29(14-12-28)25-18-15-22(31-2)23(32-3)16-19(18)26-24(27-25)17-7-6-8-17/h4-5,9-10,15-17H,6-8,11-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
TYVVZRKDKNAKQL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
434.231791

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5307

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CCC5

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.231791

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
3

> <PUBCHEM_BONDANNOTATIONS>
15  18  8
18  19  8
18  21  8
19  22  8
20  24  8
20  26  8
21  23  8
22  25  8
23  25  8
24  27  8
26  28  8
27  29  8
28  29  8
6  12  8
6  15  8
7  12  8
7  19  8

$$$$