44219919
  -OEChem-04242415012D

 50 53  0     1  0  0  0  0  0999 V2000
    2.8680    0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9050    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.8622    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8622    0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9801   -0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7722    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8781   -1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802   -0.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2568   -0.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5950    1.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709   -0.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621   -1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3838    0.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9767    0.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4772   -1.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938   -1.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3902   -0.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 36  1  0  0  0  0
  5 16  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  1  0  0  0
  9 11  1  0  0  0  0
  9 27  1  6  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  2  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44219919

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
453

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx8AAAHgAQAAAADCzBngYz9vfIFACgAyZiZACCiCkhIqABmKA+7JiNbqLE+NuUNCpu0BvK6Cew0BMOIEABAgACQABAgAIEAASAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4<I>a</I><I>S</I>,8<I>a</I><I>S</I>)-3,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydro-2<I>H</I>-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoxalin-1-yl]-6,7-dimethoxy-quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H25N5O2/c1-24-15-9-11-13(10-16(15)25-2)21-18(22-17(11)19)23-8-7-20-12-5-3-4-6-14(12)23/h9-10,12,14,20H,3-8H2,1-2H3,(H2,19,21,22)/t12-,14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ISQDTGONOPZFAB-JSGCOSHPSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
343.20082506

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCNC4C3CCCC4)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN[C@@H]4[C@@H]3CCCC4)N)OC

> <PUBCHEM_CACTVS_TPSA>
85.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.20082506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
17  19  8
17  20  8
18  19  8
19  21  8
20  22  8
21  23  8
22  23  8
5  16  8
5  17  8
6  16  8
6  18  8
8  26  5
9  27  6

$$$$