69970938
  -OEChem-04192419032D

 47 49  0     0  0  0  0  0  0999 V2000
    4.6660   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 33  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69970938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAQAAAADAjBmAQzwIPAAACoAidydACCAAElAgAJiIEYZMgIYDrA3ZGUIYhglADIyccYiACOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(pentylamino)methyl]-3-phenyl-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(pentylamino)methyl]-3-phenyl-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(pentylamino)methyl]-3-phenylquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[(pentylamino)methyl]-3-phenylquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(pentylamino)methyl]-3-phenyl-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(amylamino)methyl]-3-phenyl-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O/c1-2-3-9-14-21-15-19-22-18-13-8-7-12-17(18)20(24)23(19)16-10-5-4-6-11-16/h4-8,10-13,21H,2-3,9,14-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
CBACDRNRFCVIHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.5

> <PUBCHEM_EXACT_MASS>
321.184112366

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
321.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCNCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCNCC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
44.7

> <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>
11  12  8
11  13  8
11  16  8
13  17  8
14  18  8
14  19  8
16  20  8
17  21  8
18  22  8
19  23  8
20  21  8
22  24  8
23  24  8
3  12  8
3  9  8
4  13  8
4  9  8

$$$$