66904552
  -OEChem-04262408592D

 51 55  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
    7.2641    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.2846    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
    4.6500   -4.2569    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
    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
    8.1301    2.7846    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
    8.1301    4.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.7846    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
    8.1301    2.1646    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
   10.1722    4.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    5.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    5.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  2  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  4 43  1  0  0  0  0
  5 25  2  0  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  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 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 26 47  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66904552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7gAAAAAAAAAAAAAAAAAAAAAAAAAA8eLECAAAAAACx/AAAHAAQAAAADAjBHgQ/8PfIEACgAzZnZACCgC0xEqAJ2KA4dJiIaOLA2dGUJAhogALIyCcQgIAOgAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-methyl-2-pyrazinyl)methyl]-2-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(3,4-dihydro-1<I>H</I>-isoquinolin-2-yl)-<I>N</I>-[(5-methylpyrazin-2-yl)methyl]quinazolin-2-amine

> <PUBCHEM_IUPAC_NAME>
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]quinazolin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-2-yl]-[(5-methylpyrazin-2-yl)methyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N6/c1-16-12-25-19(13-24-16)14-26-23-27-21-9-5-4-8-20(21)22(28-23)29-11-10-17-6-2-3-7-18(17)15-29/h2-9,12-13H,10-11,14-15H2,1H3,(H,26,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
VUIIPDMBHKVLCI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
382.19059473

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N6

> <PUBCHEM_MOLECULAR_WEIGHT>
382.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CN=C(C=N1)CNC2=NC3=CC=CC=C3C(=N2)N4CCC5=CC=CC=C5C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CN=C(C=N1)CNC2=NC3=CC=CC=C3C(=N2)N4CCC5=CC=CC=C5C4

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.19059473

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  11  8
10  13  8
11  14  8
12  15  8
13  17  8
14  16  8
15  18  8
15  19  8
16  17  8
18  21  8
19  22  8
2  12  8
2  20  8
21  23  8
22  23  8
25  26  8
27  28  8
3  18  8
3  20  8
5  25  8
5  28  8
6  26  8
6  27  8

$$$$