68519328
  -OEChem-05122419232D

 44 44  0     0  0  0  0  0  0999 V2000
    6.1603    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9737    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    4.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191    6.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    7.6417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191    9.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512   10.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191    7.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531    7.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531    8.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    7.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    8.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3531    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4592    9.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0851    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512    6.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    7.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512    9.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5531    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512    4.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    5.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8172    4.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    3.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    6.4871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0431    6.1786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    5.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631    5.1048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4663    9.7963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5482    4.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512    6.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    7.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1632    8.5591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5618    9.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174    8.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9512    3.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3541    5.9517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881   10.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142   10.4517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0632    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6832    2.5217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3032    3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1603    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.9737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 43  1  0  0  0  0
  2 44  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  2  0  0  0  0
  7 19  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 12 25  1  0  0  0  0
 13 19  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  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
M  END
> <PUBCHEM_COMPOUND_CID>
68519328

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAGAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBnwYz9vdIFACgAyZiZACCiCkhIqAJmKA+bJiMbuLE+duUNChswBPI6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(aminomethyl)-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine;dihydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-(aminomethyl)-N-(4-methoxyphenyl)-N-methyl-4-quinazolinamine;dihydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(aminomethyl)-<I>N</I>-(4-methoxyphenyl)-<I>N</I>-methylquinazolin-4-amine;dihydrochloride

> <PUBCHEM_IUPAC_NAME>
2-(aminomethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine;dihydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(aminomethyl)-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine;dihydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(aminomethyl)quinazolin-4-yl]-(4-methoxyphenyl)-methyl-amine;dihydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18N4O.2ClH/c1-21(12-7-9-13(22-2)10-8-12)17-14-5-3-4-6-15(14)19-16(11-18)20-17;;/h3-10H,11,18H2,1-2H3;2*1H

> <PUBCHEM_IUPAC_INCHIKEY>
PAYVFSAEMCGDNC-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
366.1014167

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20Cl2N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
367.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)CN.Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)CN.Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
64.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.1014167

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
10  17  8
11  15  8
12  18  8
15  20  8
16  21  8
17  22  8
18  20  8
21  23  8
22  23  8
5  13  8
5  8  8
6  11  8
6  13  8
8  9  8
9  11  8
9  12  8

$$$$