5307498
  -OEChem-04162404202D

 45 48  0     0  0  0  0  0  0999 V2000
    8.9962   -2.5194    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891    3.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2071    3.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -0.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    1.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.8135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968    3.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2625    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5337    5.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -5.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -4.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  5 18  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  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
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 26 43  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5307498

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
645

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAACx0AAAHgIQAAAADA7hmCYxxIPABECIAq1S0ACCCAAlJwAIiAGObsiOZjrF97uXOajs1zPY6eeYmQKOAAAAAAICAAAAAAAABAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chlorophenyl)-2-[3-(2-furylmethyl)-2,4-dioxo-quinazolin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chlorophenyl)-2-[3-(2-furanylmethyl)-2,4-dioxo-1-quinazolinyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chlorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(3-chlorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-dioxoquinazolin-1-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chlorophenyl)-2-[3-(furan-2-ylmethyl)-2,4-bis(oxidanylidene)quinazolin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-chlorophenyl)-2-[3-(2-furfuryl)-2,4-diketo-quinazolin-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16ClN3O4/c22-14-5-3-6-15(11-14)23-19(26)13-24-18-9-2-1-8-17(18)20(27)25(21(24)28)12-16-7-4-10-29-16/h1-11H,12-13H2,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UQXFDVVRRYFPGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
409.0829337

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
409.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)N(C(=O)N2CC(=O)NC3=CC(=CC=C3)Cl)CC4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)N(C(=O)N2CC(=O)NC3=CC(=CC=C3)Cl)CC4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
82.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.0829337

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  12  8
10  16  8
15  19  8
16  20  8
17  21  8
19  20  8
21  23  8
22  25  8
22  26  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
3  17  8
3  24  8
6  11  8
6  9  8
7  11  8
7  12  8
9  10  8
9  15  8

$$$$