69791079
  -OEChem-05072413012D

 42 45  0     1  0  0  0  0  0999 V2000
    4.6660    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    0.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7962   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5282    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8829   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3319   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2203   -0.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663   -0.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8361    0.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 22  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 15  2  0  0  0  0
 10 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 28  1  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 23  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69791079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACx9AAAHgAQCAAADAzhngYz1vbIFgCgAyRiZACCiCkhIqAJmCA2bJiMPqLE+duEdChu0BNI+CewwLAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(6-methoxy-4-methyl-quinazolin-2-yl)amino]-1,4-dihydroquinazolin-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(6-methoxy-4-methyl-2-quinazolinyl)amino]-1,4-dihydroquinazolin-4-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1,4-dihydroquinazolin-4-ol

> <PUBCHEM_IUPAC_NAME>
2-[(6-methoxy-4-methylquinazolin-2-yl)amino]-1,4-dihydroquinazolin-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(6-methoxy-4-methyl-quinazolin-2-yl)amino]-1,4-dihydroquinazolin-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(6-methoxy-4-methyl-quinazolin-2-yl)amino]-1,4-dihydroquinazolin-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N5O2/c1-10-13-9-11(25-2)7-8-15(13)21-17(19-10)23-18-20-14-6-4-3-5-12(14)16(24)22-18/h3-9,16,24H,1-2H3,(H2,19,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ONUFEJSRVAPDCC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
335.13822480

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C=C(C=CC2=NC(=N1)NC3=NC(C4=CC=CC=C4N3)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C=C(C=CC2=NC(=N1)NC3=NC(C4=CC=CC=C4N3)O)OC

> <PUBCHEM_CACTVS_TPSA>
91.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.13822480

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  1  3
12  14  8
12  16  8
12  18  8
13  19  8
14  21  8
15  20  8
18  22  8
19  20  8
21  23  8
22  23  8
6  14  8
6  17  8
7  16  8
7  17  8
8  13  8
8  9  8
9  15  8

$$$$