68026281
  -OEChem-04182414132D

 36 39  0     0  0  0  0  0  0999 V2000
    5.5301   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2829   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7319   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9331    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    1.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -0.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68026281

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
364

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADAzhngY39vcIFACgAyZjZACCiCkxIqAJ2CA/bJiOLuLE+duHPCjswBPY6CeQwEAOCAACAAACEAAQAAQAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(6-methylquinazolin-4-yl)-2,3-dihydro-1,4-benzoxazine

> <PUBCHEM_IUPAC_CAS_NAME>
4-(6-methyl-4-quinazolinyl)-2,3-dihydro-1,4-benzoxazine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(6-methylquinazolin-4-yl)-2,3-dihydro-1,4-benzoxazine

> <PUBCHEM_IUPAC_NAME>
4-(6-methylquinazolin-4-yl)-2,3-dihydro-1,4-benzoxazine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(6-methylquinazolin-4-yl)-2,3-dihydro-1,4-benzoxazine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(6-methylquinazolin-4-yl)-2,3-dihydro-1,4-benzoxazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3O/c1-12-6-7-14-13(10-12)17(19-11-18-14)20-8-9-21-16-5-3-2-4-15(16)20/h2-7,10-11H,8-9H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PKMFSPQOCVBGCV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
277.121512110

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
277.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=CN=C2N3CCOC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=CN=C2N3CCOC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
38.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
277.121512110

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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
10  13  8
11  16  8
12  17  8
13  15  8
14  18  8
15  19  8
16  18  8
17  19  8
3  20  8
3  7  8
4  12  8
4  20  8
6  11  8
6  9  8
7  10  8
9  14  8

$$$$