70198035
  -OEChem-04252421022D

 56 59  0     1  0  0  0  0  0999 V2000
    8.3606    5.3416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9338   11.1893    0.0000 F   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
    2.3358    3.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    3.6893    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
    4.0678    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
    2.3358    5.6893    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    6.6893    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
    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
    4.0678    8.6893    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
    0.5932    8.7338    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
    5.7998    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
    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
    4.6784    3.5816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2798    4.2719    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
    5.5111    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
    3.5309    8.3793    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
    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
    3.5309    9.9993    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
    9.3606    5.3416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 56  1  0  0  0  0
  2 32  1  0  0  0  0
  3 22  1  0  0  0  0
  3 29  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 20  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 14 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 30  1  0  0  0  0
 27 49  1  0  0  0  0
 28 31  2  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70198035

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAEAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHwAAAAAADAzBng4z9vcIFACgAyZiZASCiCkhYqAJmCAvbJiOLqLE+duFNChswBPY6CewwJAOgAABAAASEAAAAAIAACQgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H23FN4O.ClH/c1-29(20-12-10-19(26)11-13-20)25-27-23-21(8-5-9-22(23)31-2)24(28-25)30-15-14-17-6-3-4-7-18(17)16-30;/h3-13H,14-16H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
MCSIUZHXWSDXSF-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
450.1622673

> <PUBCHEM_MOLECULAR_FORMULA>
C25H24ClFN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
450.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC=C(C=C1)F)C2=NC3=C(C=CC=C3OC)C(=N2)N4CCC5=CC=CC=C5C4.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC=C(C=C1)F)C2=NC3=C(C=CC=C3OC)C(=N2)N4CCC5=CC=CC=C5C4.Cl

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.1622673

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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
11  15  8
12  16  8
13  14  8
14  17  8
14  21  8
15  18  8
16  19  8
17  22  8
18  19  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
5  13  8
5  20  8
6  17  8
6  20  8

$$$$