69783230
  -OEChem-05132410322D

 55 58  0     1  0  0  0  0  0999 V2000
   11.5942    3.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1550    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.8622    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8622    0.1550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9801   -1.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7722   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8781   -1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7802   -1.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2568   -0.7643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5950    0.5857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3709   -1.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7621   -1.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3838   -0.4532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9767    0.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4772   -2.3872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2754   -2.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938   -1.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3902   -1.2826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5161    3.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1176    2.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.1768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.7991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.1815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 22  1  0  0  0  0
  9 48  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  6  0  0  0
 11 13  1  0  0  0  0
 11 31  1  6  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  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 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 19 20  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69783230

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx8AAAHgIQAAAADC/BnkYz9vdIFACoAydydACCiCkhIqABmCA+7JjNbqLE+NvUNCpuxhvK6Cew0BMOIEABAgACQABAgAIEAASAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloro-ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxy-2-quinazolinyl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloroethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(4<I>a</I><I>R</I>,8<I>a</I><I>S</I>)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydroquinoxalin-1-yl]-2-chloroethanone

> <PUBCHEM_IUPAC_NAME>
1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloroethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(4aR,8aS)-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloranyl-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(4aR,8aS)-4-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-2,3,4a,5,6,7,8,8a-octahydroquinoxalin-1-yl]-2-chloro-ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H26ClN5O3/c1-28-16-9-12-13(10-17(16)29-2)23-20(24-19(12)22)26-8-7-25(18(27)11-21)14-5-3-4-6-15(14)26/h9-10,14-15H,3-8,11H2,1-2H3,(H2,22,23,24)/t14-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XHIYAESYKPGILT-LSDHHAIUSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
419.1724174

> <PUBCHEM_MOLECULAR_FORMULA>
C20H26ClN5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
419.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(C4C3CCCC4)C(=O)CCl)N)OC

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

> <PUBCHEM_CACTVS_TPSA>
93.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.1724174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  30  6
11  31  6
21  23  8
21  24  8
22  23  8
23  25  8
24  26  8
25  27  8
26  27  8
7  18  8
7  21  8
8  18  8
8  22  8

$$$$