70318604
  -OEChem-04232420582D

 51 54  0     1  0  0  0  0  0999 V2000
    2.0000    1.0316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0033    2.0346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7468    1.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.4926    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    7.2662   -2.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0661   -2.0065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.9926    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3961    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1663   -0.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0380   -0.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1547    0.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8982   -0.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0149    1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1742   -2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8866    0.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    2.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635    2.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6186    0.5647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0671   -1.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067    0.3997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    1.0900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    1.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    1.4824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9101   -1.9926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -2.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1501   -1.9926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.6620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6142    0.8284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4387   -0.7590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1838   -3.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0024   -1.6367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    2.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0062    2.6515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3839    2.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1797    2.0112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3968    2.8608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5473    3.0779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3148    0.0242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1590    0.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9223    1.1052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 18  1  0  0  0  0
  2 42  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 24  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 24 41  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70318604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAACAAADCzBngY39vcIFgCgAyZjZACCiCkxIqAB2CA+7JiNLqLG+duEdCtuwBvL+Cew0LMOoEABAgASQABAgAIEACSAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(6,7-dimethoxyquinazolin-4-yl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(6,7-dimethoxy-4-quinazolinyl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(6,7-dimethoxyquinazolin-4-yl)-6-methoxy-1-methyl-3,4-dihydro-1<I>H</I>-isoquinolin-7-ol

> <PUBCHEM_IUPAC_NAME>
2-(6,7-dimethoxyquinazolin-4-yl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(6,7-dimethoxyquinazolin-4-yl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(6,7-dimethoxyquinazolin-4-yl)-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-7-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N3O4/c1-12-14-8-17(25)18(26-2)7-13(14)5-6-24(12)21-15-9-19(27-3)20(28-4)10-16(15)22-11-23-21/h7-12,25H,5-6H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
OWQDIAYLNLHDJK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
381.16885622

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=CC(=C(C=C2CCN1C3=NC=NC4=CC(=C(C=C43)OC)OC)OC)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1C2=CC(=C(C=C2CCN1C3=NC=NC4=CC(=C(C=C43)OC)OC)OC)O

> <PUBCHEM_CACTVS_TPSA>
76.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.16885622

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  15  8
12  16  8
14  17  8
15  18  8
16  19  8
17  20  8
17  21  8
18  19  8
20  22  8
21  23  8
22  25  8
23  25  8
6  14  8
6  24  8
7  20  8
7  24  8
8  13  3

$$$$