54778719
  -OEChem-04192414062D

 51 53  0     1  0  0  0  0  0999 V2000
    4.6660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 12  2  0  0  0  0
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  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  2  0  0  0  0
 10 20  2  0  0  0  0
 11 19  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54778719

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAQAAAADQjhmAYzwIPABACIAiVSUACCAAAlAgAIiIEIZMiIIDrA1ZGEIYhqlwLIyecYiMCOwAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(4-isopropylphenyl)-3-(3-methoxypropyl)-1,2-dihydroquinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
3-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-methoxypropyl)-2-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-methoxypropyl)-2-p-cumenyl-1,2-dihydroquinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O2/c1-15(2)16-9-11-17(12-10-16)20-22-19-8-5-4-7-18(19)21(24)23(20)13-6-14-25-3/h4-5,7-12,15,20,22H,6,13-14H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
RMFSMTRGIPKBEA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
338.199428076

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=CC=C(C=C1)C2NC3=CC=CC=C3C(=O)N2CCCOC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=CC=C(C=C1)C2NC3=CC=CC=C3C(=O)N2CCCOC

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.199428076

> <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  20  8
12  16  8
13  17  8
14  16  8
14  17  8
18  21  8
20  24  8
21  24  8
5  7  3
7  12  8
7  13  8
9  10  8
9  18  8

$$$$