56593288
  -OEChem-05112419422D

 62 66  0     0  0  0  0  0  0999 V2000
    2.8680    1.9638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    4.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1301    3.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    4.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    4.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    5.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906    3.3890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378    3.3774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7127    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1051    5.2525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552    5.2525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200    1.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215    0.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -0.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -1.0947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.4044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -1.9044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -2.5947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.3333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -3.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.9986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.7684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    5.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    5.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    5.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781   -5.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181   -5.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 30  1  0  0  0  0
  2 24  1  0  0  0  0
  2 31  1  0  0  0  0
  3 25  1  0  0  0  0
  3 32  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  2  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  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 22  1  0  0  0  0
 19 46  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  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 24  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 50  1  0  0  0  0
 27 29  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56593288

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
598

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAGAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADQzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNbqLE+duUNCpuwBvK6Cew0DMOIEABAgAKQABAgAIEABSAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopropyl-6,7-dimethoxy-4-(4-o-anisylpiperazino)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H30N4O3/c1-30-21-7-5-4-6-18(21)16-28-10-12-29(13-11-28)25-19-14-22(31-2)23(32-3)15-20(19)26-24(27-25)17-8-9-17/h4-7,14-15,17H,8-13,16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
UEXZCLTYAROOFY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
434.23179083

> <PUBCHEM_MOLECULAR_FORMULA>
C25H30N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
434.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1CN2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1CN2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CC5

> <PUBCHEM_CACTVS_TPSA>
60

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.23179083

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
20  23  8
21  24  8
22  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
6  11  8
6  14  8
7  11  8
7  18  8

$$$$