56573965
  -OEChem-05132401152D

 52 56  0     1  0  0  0  0  0999 V2000
    6.3981    6.0346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.5346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.4654    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -0.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.5346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    5.0346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5160   -5.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3081   -4.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4140   -6.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3161   -5.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    5.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -2.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -3.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -3.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -4.5480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -3.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -2.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9755   -5.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8414   -4.1560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4116   -6.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8542   -5.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    5.6892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    4.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  4 22  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  5 47  1  0  0  0  0
  6 23  2  0  0  0  0
  6 27  1  0  0  0  0
  7 25  1  0  0  0  0
  7 27  2  0  0  0  0
  8  9  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 30  2  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56573965

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
578

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gYAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/AAAHQAQAAAADAjBHxQ98PfIEACgAzZnZACCgCkxAqAJ2KA4ZJiIKOLA2dGEJAhogALIyCcQgIAOgAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(difluoromethyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridyl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(difluoromethyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridinyl]methyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(difluoromethyl)-<I>N</I>-[[6-(3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)pyridin-3-yl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(difluoromethyl)-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[bis(fluoranyl)methyl]-N-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridin-3-yl]methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(difluoromethyl)quinazolin-4-yl]-[[6-(3,4-dihydro-1H-isoquinolin-2-yl)-3-pyridyl]methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H21F2N5/c25-22(26)24-29-20-8-4-3-7-19(20)23(30-24)28-14-16-9-10-21(27-13-16)31-12-11-17-5-1-2-6-18(17)15-31/h1-10,13,22H,11-12,14-15H2,(H,28,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
WJJFRJOBMZWBFJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
417.17650202

> <PUBCHEM_MOLECULAR_FORMULA>
C24H21F2N5

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC2=CC=CC=C21)C3=NC=C(C=C3)CNC4=NC(=NC5=CC=CC=C54)C(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC2=CC=CC=C21)C3=NC=C(C=C3)CNC4=NC(=NC5=CC=CC=C54)C(F)F

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.17650202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  14  8
12  15  8
13  16  8
14  17  8
15  18  8
16  20  8
17  18  8
19  20  8
19  22  8
23  24  8
24  25  8
24  26  8
25  28  8
26  29  8
28  30  8
29  30  8
4  13  8
4  22  8
6  23  8
6  27  8
7  25  8
7  27  8

$$$$