3580721
  -OEChem-05221301152D

 65 68  0     1  0  0  0  0  0999 V2000
    5.4641    2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -1.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  2  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 16  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 21  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 22  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 27  1  0  0  0  0
 23 53  1  0  0  0  0
 24 28  1  0  0  0  0
 24 54  1  0  0  0  0
 25 31  1  0  0  0  0
 25 55  1  0  0  0  0
 26 32  2  0  0  0  0
 26 56  1  0  0  0  0
 27 28  2  0  0  0  0
 27 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 34  1  0  0  0  0
 29 59  1  0  0  0  0
 30 35  2  0  0  0  0
 30 60  1  0  0  0  0
 31 33  2  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 32 62  1  0  0  0  0
 34 36  2  0  0  0  0
 34 63  1  0  0  0  0
 35 36  1  0  0  0  0
 35 64  1  0  0  0  0
 36 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3580721

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
779

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MQAEAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHwIAAAAADCvBmEwzwIMAAACoAidydACCAAElAgAJiAE4ZshIYDrB3ZHUIYhghgDIyccYiICOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxo-quinazolin-2-yl]propyl]-2-phenyl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxo-2-quinazolinyl]propyl]-2-phenylacetamide

> <PUBCHEM_IUPAC_NAME>
N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]propyl]-2-phenylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-2-chloranyl-N-[1-[3-(4-fluorophenyl)-4-oxidanylidene-quinazolin-2-yl]propyl]-2-phenyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-butyl-2-chloro-N-[1-[3-(4-fluorophenyl)-4-keto-quinazolin-2-yl]propyl]-2-phenyl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H29ClFN3O2/c1-3-5-19-33(29(36)26(30)20-11-7-6-8-12-20)25(4-2)27-32-24-14-10-9-13-23(24)28(35)34(27)22-17-15-21(31)16-18-22/h6-18,25-26H,3-5,19H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WCMZEMJRTYCLSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.6

> <PUBCHEM_EXACT_MASS>
505.193233

> <PUBCHEM_MOLECULAR_FORMULA>
C29H29ClFN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
506.010863

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(C(CC)C1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)F)C(=O)C(C4=CC=CC=C4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(C(CC)C1=NC2=CC=CC=C2C(=O)N1C3=CC=C(C=C3)F)C(=O)C(C4=CC=CC=C4)Cl

> <PUBCHEM_CACTVS_TPSA>
53

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
505.193233

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  1  3
17  19  8
18  19  8
18  23  8
19  24  8
20  25  8
20  26  8
22  29  8
22  30  8
23  27  8
24  28  8
25  31  8
26  32  8
27  28  8
29  34  8
30  35  8
31  33  8
32  33  8
34  36  8
35  36  8
6  11  8
6  17  8
7  11  8
7  18  8
8  9  3

$$$$