54758539
  -OEChem-05201304212D

 61 64  0     0  0  0  0  0  0999 V2000
    2.8660   -2.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1244    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    4.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    4.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3041    1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5343    2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6882    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7443    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1220    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5044    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 29  1  0  0  0  0
  2 22  1  0  0  0  0
  2 30  1  0  0  0  0
  3 25  1  0  0  0  0
  3 31  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 13  1  0  0  0  0
  6 12  2  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  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 11  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
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 25  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  2  0  0  0  0
 23 28  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  2  0  0  0  0
 24 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  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
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54758539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropyl-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-propan-2-ylquinazoline

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N4O3/c1-16(2)23-25-18-15-22(31-5)21(30-4)14-17(18)24(26-23)28-12-10-27(11-13-28)19-8-6-7-9-20(19)29-3/h6-9,14-16H,10-13H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
QPUARXBBBJKJPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
422.231791

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
422.52

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

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

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
422.231791

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  17  8
13  19  8
14  15  8
14  20  8
15  21  8
17  23  8
19  24  8
20  22  8
21  25  8
22  25  8
23  28  8
24  28  8
6  12  8
6  16  8
7  15  8
7  16  8

$$$$