70195076
  -OEChem-04252413382D

 59 62  0     1  0  0  0  0  0999 V2000
    8.3606    5.1516    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    8.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.1893    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.0678    5.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    7.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6893    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3358    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857    1.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    1.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    7.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    8.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    6.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    8.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    8.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5932    8.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    9.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    9.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   10.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    4.2719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7252    2.7969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2438    3.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4708    4.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6238    4.7262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111    2.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    0.8440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.5346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4898    6.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    6.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    7.2262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    8.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    8.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    9.2672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    9.0500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2770    8.2005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    9.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5309    9.9993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   10.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606    5.1516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 59  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  4 20  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 45  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70195076

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
582

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAAAAAADCzBngYz9vcIFACgAyZiZASCiCkhYqAJmCAvbJiOLqLE+duFNChswBPY6CewwJAOgAABAAASEAAAAAIAACQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-methoxy-N-methyl-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenyl-quinazolin-2-amine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
8-methoxy-N-methyl-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenyl-2-quinazolinamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-methoxy-<I>N</I>-methyl-4-(1-methyl-3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)-<I>N</I>-phenylquinazolin-2-amine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
8-methoxy-N-methyl-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenylquinazolin-2-amine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-methoxy-N-methyl-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-phenyl-quinazolin-2-amine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[8-methoxy-4-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-methyl-phenyl-amine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N4O.ClH/c1-18-21-13-8-7-10-19(21)16-17-30(18)25-22-14-9-15-23(31-3)24(22)27-26(28-25)29(2)20-11-5-4-6-12-20;/h4-15,18H,16-17H2,1-3H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
OTIXBKJXRKLWHK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
446.1873392

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27ClN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
447.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=CC=CC=C2CCN1C3=NC(=NC4=C3C=CC=C4OC)N(C)C5=CC=CC=C5.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2=CC=CC=C2CCN1C3=NC(=NC4=C3C=CC=C4OC)N(C)C5=CC=CC=C5.Cl

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.1873392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  15  8
12  16  8
14  17  8
15  18  8
16  19  8
16  21  8
17  18  8
19  22  8
21  23  8
22  24  8
23  24  8
25  27  8
25  28  8
27  30  8
28  31  8
30  32  8
31  32  8
4  12  8
4  20  8
5  19  8
5  20  8
7  13  3
9  11  8
9  14  8

$$$$