67697795
  -OEChem-04272400162D

 49 51  0     0  0  0  0  0  0999 V2000
   11.2909    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0955    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    7.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160    9.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3372    3.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8964    6.0397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    7.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080    9.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140    7.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9080    7.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0140    8.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    7.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    7.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    9.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2820    8.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7566    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7451    4.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6284    6.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4770    4.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6052    4.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4885    5.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8141    8.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3256    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500    7.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   10.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1858    2.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4539    2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1742    1.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4423    1.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3025    0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    6.4542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    9.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3559    5.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2046    4.2260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6355    6.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5981    3.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0290    5.8134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3498    8.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8600    8.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0130    7.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    7.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0360   10.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4160   10.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960   10.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7263    2.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9205    2.8260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7075    1.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9018    1.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    5.0955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 49  1  0  0  0  0
  3 13  1  0  0  0  0
  3 24  1  0  0  0  0
  4 15  1  0  0  0  0
  4 25  1  0  0  0  0
  5 19  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 33  1  0  0  0  0
  7 10  2  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
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 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
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 19 21  1  0  0  0  0
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 22 38  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 39  1  0  0  0  0
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 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 28  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  1  0  0  0  0
 29 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67697795

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
498

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAGAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgIQAAAADA6BniY39vbIFACgAyZjZACCiCkxJ6AJ2CA+7piNLuLF+9uGPCru0BvK6Cew0BMOIGABAgACQABAwAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(4-chlorophenoxy)phenyl]-6,7-dimethoxy-quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(4-chlorophenoxy)phenyl]-6,7-dimethoxy-4-quinazolinamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(4-chlorophenoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[4-(4-chlorophenoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(4-chloranylphenoxy)phenyl]-6,7-dimethoxy-quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(4-chlorophenoxy)phenyl]-(6,7-dimethoxyquinazolin-4-yl)amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H18ClN3O3.ClH/c1-27-20-11-18-19(12-21(20)28-2)24-13-25-22(18)26-15-5-9-17(10-6-15)29-16-7-3-14(23)4-8-16;/h3-13H,1-2H3,(H,24,25,26);1H

> <PUBCHEM_IUPAC_INCHIKEY>
ACABZHAKDZRKJD-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
443.0803469

> <PUBCHEM_MOLECULAR_FORMULA>
C22H19Cl2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
444.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)OC4=CC=C(C=C4)Cl)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)OC4=CC=C(C=C4)Cl)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
65.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.0803469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  13  8
13  15  8
14  15  8
16  17  8
16  18  8
17  20  8
18  21  8
19  20  8
19  21  8
23  26  8
23  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  10  8
7  22  8
8  11  8
8  22  8
9  10  8
9  11  8
9  12  8

$$$$