51035368
  -OEChem-05092420502D

 58 62  0     0  0  0  0  0  0999 V2000
    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
    8.1301    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0960    3.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3889    4.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3549    4.1950    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   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0121    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
    6.3981   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9671    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
    5.5320   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0121    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
    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
    8.2110    2.8732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356    2.6302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    3.0686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5494    5.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7901    4.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537    4.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153    4.7939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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
    7.4762    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.9044    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   -2.7021    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
    4.9951   -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
    6.3981   -5.1321    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
    1.4619    2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    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 22  1  0  0  0  0
  1 29  1  0  0  0  0
  2 23  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 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  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  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  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>
51035368

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAABgAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNbqLE+duUNCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclobutyl-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyclobutyl-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_NAME>
2-cyclobutyl-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclobutyl-6,7-dimethoxy-4-(4-phenylpiperazin-1-yl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclobutyl-6,7-dimethoxy-4-(4-phenylpiperazino)quinazoline

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

> <PUBCHEM_IUPAC_INCHIKEY>
RABPYCTZPIOHBV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
404.22122615

> <PUBCHEM_MOLECULAR_FORMULA>
C24H28N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCC3)N4CCN(CC4)C5=CC=CC=C5)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)C3CCC3)N4CCN(CC4)C5=CC=CC=C5)OC

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.22122615

> <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
5
255

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

$$$$