70152157
  -OEChem-05181322472D

 50 53  0     0  0  0  0  0  0999 V2000
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    4.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    0.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    2.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 36  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 37  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
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 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
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 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70152157

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmKA+7JiNbuLE+duUNCpu0BvK6Cew0AMOAEAAAgACQAAAgAAEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3,4-dimethoxyphenyl)-2-piperazin-1-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3,4-dimethoxyphenyl)-2-(1-piperazinyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME>
N-(3,4-dimethoxyphenyl)-2-piperazin-1-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3,4-dimethoxyphenyl)-2-piperazin-1-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3,4-dimethoxyphenyl)-(2-piperazinoquinazolin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O2/c1-26-17-8-7-14(13-18(17)27-2)22-19-15-5-3-4-6-16(15)23-20(24-19)25-11-9-21-10-12-25/h3-8,13,21H,9-12H2,1-2H3,(H,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
NOPBLWOROFDLCR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
365.185175

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
365.42892

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)NC2=NC(=NC3=CC=CC=C32)N4CCNCC4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)NC2=NC(=NC3=CC=CC=C32)N4CCNCC4)OC

> <PUBCHEM_CACTVS_TPSA>
71.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.185175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
14  15  8
14  16  8
15  17  8
16  19  8
17  20  8
18  21  8
18  22  8
19  20  8
21  23  8
22  25  8
23  24  8
24  25  8
5  12  8
5  13  8
6  12  8
6  15  8

$$$$