66903144
  -OEChem-05042418442D

 49 53  0     1  0  0  0  0  0999 V2000
    4.6660   -1.2154    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321    0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421   -3.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500   -4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501   -4.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480   -4.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -3.2980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -2.9060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1095   -4.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882   -4.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456   -5.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.4746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.6175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    3.3672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    4.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    5.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    2.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  2  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  4 42  1  0  0  0  0
  5 24  1  0  0  0  0
  5 27  2  0  0  0  0
  6  7  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  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 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  2  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66903144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/AAAHAAQAAAADAjBHgQ98PfIEACgAzZnZACCgCkxAqAJ2KA4ZJiIaOLA2dGUJAhogALIyCcQgIAOgAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-pyridylmethyl)quinazolin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-pyridinylmethyl)-2-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)-<I>N</I>-(pyridin-2-ylmethyl)quinazolin-2-amine

> <PUBCHEM_IUPAC_NAME>
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinazolin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)quinazolin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-(2-pyridylmethyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N5/c1-2-8-18-16-28(14-12-17(18)7-1)22-20-10-3-4-11-21(20)26-23(27-22)25-15-19-9-5-6-13-24-19/h1-11,13H,12,14-16H2,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
VXJIANTVRGJYTA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
367.17969569

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N5

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CC2=CC=CC=C21)C3=NC(=NC4=CC=CC=C43)NCC5=CC=CC=N5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CC2=CC=CC=C21)C3=NC(=NC4=CC=CC=C43)NCC5=CC=CC=N5

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.17969569

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  12  8
11  14  8
12  15  8
13  16  8
14  17  8
14  18  8
15  16  8
17  20  8
18  21  8
2  11  8
2  19  8
20  22  8
21  22  8
24  25  8
25  26  8
26  28  8
27  28  8
3  17  8
3  19  8
5  24  8
5  27  8
9  10  8
9  13  8

$$$$