53245626
  -OEChem-05181304112D

 54 58  0     0  0  0  0  0  0999 V2000
    3.2247   -2.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    0.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -1.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    2.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    3.5170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2247    3.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    4.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588    3.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908    0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568    1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    2.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    3.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    1.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168    3.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    1.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    3.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0908   -3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228   -3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -4.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438    2.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6600    3.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    2.6593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5648    4.6434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8055    5.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    4.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4011    4.0637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787    0.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -0.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349    0.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0349   -1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4334   -0.8753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802   -0.8753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8787   -1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7096    0.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7096    4.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -2.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586    1.6842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586    3.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5538   -4.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598   -4.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9568   -5.1030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487   -2.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218   -3.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687   -3.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 24  1  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53245626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAABgAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/bJiObqLE+duVNChswBPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclobutyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazoline

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclobutyl-4-[4-(2-methoxyphenyl)piperazino]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O/c1-28-21-12-5-4-11-20(21)26-13-15-27(16-14-26)23-18-9-2-3-10-19(18)24-22(25-23)17-7-6-8-17/h2-5,9-12,17H,6-8,13-16H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
HOHUZHPCXFCPMJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
374.210661

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
374.47874

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

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

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.210661

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  16  8
16  17  8
16  19  8
17  20  8
18  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8
4  10  8
4  13  8
5  10  8
5  17  8

$$$$