70215345
  -OEChem-05042416532D

 45 46  0     0  0  0  0  0  0999 V2000
   10.0314    5.1502    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834    6.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    9.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    7.6634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    0.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8950    7.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7436    5.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7320    4.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154    6.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8010    8.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5922    4.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4755    5.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4640    4.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807    3.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5691    2.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5575    1.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    9.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429    5.8459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    4.3360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6225    6.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    9.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0160    5.9234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9973    4.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    8.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.1473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   10.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030   10.8042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   10.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    0.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4106    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582    0.9237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0314    5.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 45  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  2  0  0  0  0
  6 10  2  0  0  0  0
  6 18  1  0  0  0  0
  7 26  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  3  0  0  0  0
 25 26  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70215345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBngY39vbIFADgEyZjZAiCiCkxIqAJ2KA+7JiNLuLE+duENCpu0BvK6Cew0BMOIEABQgACQABAgAKEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-(3-aminoprop-1-ynyl)phenyl]-6,7-dimethoxy-quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-(3-aminoprop-1-ynyl)phenyl]-6,7-dimethoxy-4-quinazolinamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-(3-aminoprop-1-ynyl)phenyl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
N-[3-(3-aminoprop-1-ynyl)phenyl]-6,7-dimethoxyquinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-(3-azanylprop-1-ynyl)phenyl]-6,7-dimethoxy-quinazolin-4-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(3-aminoprop-1-ynyl)phenyl]-(6,7-dimethoxyquinazolin-4-yl)amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N4O2.ClH/c1-24-17-10-15-16(11-18(17)25-2)21-12-22-19(15)23-14-7-3-5-13(9-14)6-4-8-20;/h3,5,7,9-12H,8,20H2,1-2H3,(H,21,22,23);1H

> <PUBCHEM_IUPAC_INCHIKEY>
FJKFRIKZBQJAJZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
370.1196536

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19ClN4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
370.8

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

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

> <PUBCHEM_CACTVS_TPSA>
82.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.1196536

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  12  8
12  14  8
13  14  8
15  16  8
15  17  8
16  19  8
17  20  8
19  21  8
20  21  8
5  18  8
5  9  8
6  10  8
6  18  8
8  10  8
8  11  8
8  9  8
9  13  8

$$$$