69231596
  -OEChem-04262419092D

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    7.2641   -3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    2.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    3.2800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    4.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    4.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4350    4.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5881    4.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3612    2.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2081    1.9140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4350    2.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.3996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.6624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841   -4.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  2  0  0  0  0
  3  6  2  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
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 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
69231596

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
395

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADgzBnwYz9vbIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChswBPI6CewwBAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-tert-butyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-tert-butyl-N-[(3-methoxyphenyl)methyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>tert</I>-butyl-<I>N</I>-[(3-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-tert-butyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-tert-butyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-tert-butylquinazolin-4-yl)-m-anisyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O/c1-20(2,3)19-22-17-11-6-5-10-16(17)18(23-19)21-13-14-8-7-9-15(12-14)24-4/h5-12H,13H2,1-4H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
BMKOKYIHIQNGTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
321.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=NC2=CC=CC=C2C(=N1)NCC3=CC(=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=NC2=CC=CC=C2C(=N1)NCC3=CC(=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
47

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.184112366

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
11  12  8
11  14  8
12  15  8
14  17  8
15  18  8
16  19  8
16  20  8
17  18  8
19  21  8
2  10  8
2  6  8
20  22  8
21  23  8
22  23  8
3  12  8
3  6  8

$$$$