57938780
  -OEChem-05102422102D

 38 40  0     0  0  0  0  0  0999 V2000
    8.1301   -2.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6027    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -1.8273    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.2073    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6373    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.8156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    2.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.6373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -3.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  2  0  0  0  0
 12 27  1  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  ISO  4  26   2  27   2  29   2  30   2
M  END
> <PUBCHEM_COMPOUND_CID>
57938780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAyBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+bJiMLuLE+duENChswBPI6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,2-dimethyl-N-(2,3,5,6-tetradeuterio-4-methoxy-phenyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N,2-dimethyl-N-(2,3,5,6-tetradeuterio-4-methoxyphenyl)-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,2-dimethyl-<I>N</I>-(2,3,5,6-tetradeuterio-4-methoxyphenyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N,2-dimethyl-N-(2,3,5,6-tetradeuterio-4-methoxyphenyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,2-dimethyl-N-(2,3,5,6-tetradeuterio-4-methoxy-phenyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-(2-methylquinazolin-4-yl)-(2,3,5,6-tetradeuterio-4-methoxy-phenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N3O/c1-12-18-16-7-5-4-6-15(16)17(19-12)20(2)13-8-10-14(21-3)11-9-13/h4-11H,1-3H3/i8D,9D,10D,11D

> <PUBCHEM_IUPAC_INCHIKEY>
SNHCRNMVYDHVDT-OCFVFILASA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
283.162269158

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
283.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C1=C(C(=C(C(=C1N(C)C2=NC(=NC3=CC=CC=C32)C)[2H])[2H])OC)[2H]

> <PUBCHEM_CACTVS_TPSA>
38.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
283.162269158

> <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>
4

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
11  16  8
12  17  8
14  19  8
15  19  8
16  18  8
17  18  8
3  13  8
3  5  8
4  13  8
4  8  8
5  6  8
6  10  8
6  8  8
7  11  8
7  12  8
8  14  8

$$$$