53245521
  -OEChem-05221321292D

 58 62  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
    8.4869    1.4929    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
    9.3549    1.9896    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
    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
    1.6600    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
    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
    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
    6.0349   -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
    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    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
    9.6628    1.4514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8930    2.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0469    2.5277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 29  1  0  0  0  0
  2 24  1  0  0  0  0
  2 30  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  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 10  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
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 46  1  0  0  0  0
 21 25  2  0  0  0  0
 21 47  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53245521

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAABgAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/bJiObqLE+duVNChswBPY6CewwBAOAEABAAACEAAAgAIAAAQgAAAAAAAAAA==

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclobutyl-6-methoxy-4-[4-(2-methoxyphenyl)piperazino]quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H28N4O2/c1-29-18-10-11-20-19(16-18)24(26-23(25-20)17-6-5-7-17)28-14-12-27(13-15-28)21-8-3-4-9-22(21)30-2/h3-4,8-11,16-17H,5-7,12-15H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CIWKHKMZANVYGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
404.221226

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
404.50472

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2N3CCN(CC3)C4=CC=CC=C4OC)C5CCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2N3CCN(CC3)C4=CC=CC=C4OC)C5CCC5

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.221226

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  17  8
17  18  8
17  20  8
18  21  8
19  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  27  8
24  25  8
26  28  8
27  28  8
5  11  8
5  14  8
6  11  8
6  18  8

$$$$