70682807
  -OEChem-04252416422D

 45 47  0     0  0  0  0  0  0999 V2000
   10.6532   -2.7973    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2125   -0.7574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.3119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727   -1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0611   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9213   -2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9444   -0.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7931   -2.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8046   -1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9098   -3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720   -1.0612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5206   -2.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9516   -0.1575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.1696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    3.8598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3451   -0.9836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2898   -3.7700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026   -4.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5297   -3.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.8141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    4.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    3.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  2  0  0  0  0
  6  9  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 23  1  0  0  0  0
 17 22  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 24  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70682807

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
414

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgIQAAAADA6hniY39vbIFACgAyZjZACCiCkxJ6AJ2CA+7piNLuLF+9uGPCru0BvK6Cew0BMOIEBBQgADQABAgIKEAAaAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-chloro-3-methyl-phenyl)-6,7-diethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-chloro-3-methylphenyl)-6,7-diethoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-chloro-3-methylphenyl)-6,7-diethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-chloro-3-methylphenyl)-6,7-diethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-chloranyl-3-methyl-phenyl)-6,7-diethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-chloro-3-methyl-phenyl)-(6,7-diethoxyquinazolin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20ClN3O2/c1-4-24-17-9-14-16(10-18(17)25-5-2)21-11-22-19(14)23-13-6-7-15(20)12(3)8-13/h6-11H,4-5H2,1-3H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
FTVNPAIKBAHGAF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
357.1244046

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
357.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)Cl)C)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)Cl)C)OCC

> <PUBCHEM_CACTVS_TPSA>
56.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.1244046

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
10  11  8
11  12  8
12  13  8
14  15  8
14  17  8
15  16  8
16  20  8
17  22  8
20  22  8
5  18  8
5  8  8
6  18  8
6  9  8
7  10  8
7  8  8
7  9  8
8  13  8

$$$$