69782633
  -OEChem-05231304442D

 50 53  0     1  0  0  0  0  0999 V2000
    9.9123    0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9123   -1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    0.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9180    0.9050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8001   -0.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -1.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5161    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3821   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2482   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1421   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0482   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5234   -0.0143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1852    1.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0182   -1.2169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4093   -0.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8035    0.9834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3964    0.2968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.6402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3030   -1.6372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -0.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -1.2255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2607    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1826    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349    1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1349   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8452   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5284    1.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9060    2.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884    1.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0881   -1.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3183   -0.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723   -0.0844    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  1  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>
69782633

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4aS,8aR)-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,8aR)-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-GXTWGEPZSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
343.200825

> <PUBCHEM_MOLECULAR_FORMULA>
C18H25N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
343.4234

> <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>
343.200825

> <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>
3

> <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  5

$$$$