29949436
  -OEChem-04252421022D

 41 43  0     1  0  0  0  0  0999 V2000
    4.6660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29949436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAAAAAADAjBmAQzwIMAAACoAidydACCAAElAgAJiAEYZMgIYDrA3ZGUIYhggADIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[benzyl(methyl)amino]methyl]-1-methyl-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[benzyl(methyl)amino]methyl]-1-methylquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[[benzyl(methyl)amino]methyl]-1-methylquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-2-[[methyl-(phenylmethyl)amino]methyl]quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[benzyl(methyl)amino]methyl]-1-methyl-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O/c1-20(12-14-8-4-3-5-9-14)13-17-19-18(22)15-10-6-7-11-16(15)21(17)2/h3-11H,12-13H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZXTYMGYBFDCUGR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
293.152812238

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
293.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=CC=CC=C2C(=O)N=C1CN(C)CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=CC=CC=C2C(=O)N=C1CN(C)CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
35.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.152812238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
10  17  8
14  18  8
15  19  8
16  20  8
17  21  8
18  19  8
20  22  8
21  22  8
3  6  8
3  8  8
4  13  8
4  6  8
8  14  8
8  9  8
9  13  8
9  15  8

$$$$