56593291
  -OEChem-05251313262D

 61 65  0     0  0  0  0  0  0999 V2000
    8.9942    1.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    3.5121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    4.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9904    4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    2.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070    4.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7571    4.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1494    3.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244    2.8774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    0.8333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -5.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1701    1.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4003    2.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5542    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6104    4.5145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9880    5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3704    4.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 30  1  0  0  0  0
  2 23  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  2  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  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 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  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 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 27  2  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 27 52  1  0  0  0  0
 28 29  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>
56593291

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
572

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNbqLE+duUNCpuwBvK6Cew0BMOYEABAgACQADAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclopropyl-6,7-dimethoxy-4-[4-(p-tolylmethyl)piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopropyl-6,7-dimethoxy-4-[4-[(4-methylphenyl)methyl]-1-piperazinyl]quinazoline

> <PUBCHEM_IUPAC_NAME>
2-cyclopropyl-6,7-dimethoxy-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclopropyl-6,7-dimethoxy-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]quinazoline

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N4O2/c1-17-4-6-18(7-5-17)16-28-10-12-29(13-11-28)25-20-14-22(30-2)23(31-3)15-21(20)26-24(27-25)19-8-9-19/h4-7,14-15,19H,8-13,16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NTOIAIPOJUIVOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
418.236876

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5313

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CC5

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.236876

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
16  17  8
16  19  8
17  20  8
19  22  8
20  23  8
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
5  10  8
5  13  8
6  10  8
6  17  8

$$$$