56593291
  -OEChem-05122400412D

 61 65  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
    9.1301    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    4.3540    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
    7.2641   -0.0121    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
    6.3981    1.4879    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   -1.0121    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
    7.2641   -3.0121    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
    7.2641   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -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
    8.2906    2.8890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378    2.8774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7127    3.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051    4.7525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552    4.7525    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
    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
    7.4762   -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
    4.9215   -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
    5.7875   -2.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -3.0947    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
    6.7272   -4.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.1321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -5.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -4.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -3.9751    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 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_MARKUP>
2-cyclopropyl-6,7-dimethoxy-4-[4-[(4-methylphenyl)methyl]piperazin-1-yl]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>
418.23687621

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
418.5

> <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>
418.23687621

> <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

$$$$