50944082
  -OEChem-05122418352D

 61 65  0     0  0  0  0  0  0999 V2000
    5.5321    4.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3468    5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1777    3.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3686    5.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616    4.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484    4.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9132    5.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1552    5.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8677    3.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6792    3.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    5.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7486    5.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -0.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0555   -3.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4540   -3.9338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    0.8388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.0058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -5.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -3.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -5.8882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -5.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -4.8143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 19  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 10  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  2  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  2  0  0  0  0
 18 24  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  1  0  0  0  0
 26 52  1  0  0  0  0
 27 28  2  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 30 33  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50944082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
748

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8YMEAAAAAAACxUAAAHgAAAAAADAjBmAQzwIMAAACIAiVSUACCAAAlAgAIiAEIZMiIIDrA1ZGEIYhohyLIyecYiACOQAAAAAACAACAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(p-tolylmethyl)-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(4-methylphenyl)methyl]-3-[[4-[oxo(1-pyrrolidinyl)methyl]phenyl]methyl]quinazoline-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(4-methylphenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

> <PUBCHEM_IUPAC_NAME>
1-[(4-methylphenyl)methyl]-3-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]quinazoline-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(4-methylphenyl)methyl]-3-[(4-pyrrolidin-1-ylcarbonylphenyl)methyl]quinazoline-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-methylbenzyl)-3-[4-(pyrrolidine-1-carbonyl)benzyl]quinazoline-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H27N3O3/c1-20-8-10-21(11-9-20)18-30-25-7-3-2-6-24(25)27(33)31(28(30)34)19-22-12-14-23(15-13-22)26(32)29-16-4-5-17-29/h2-3,6-15H,4-5,16-19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KAZIPQMPFZGMLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
453.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C28H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
453.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)N5CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4=CC=C(C=C4)C(=O)N5CCCC5

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
453.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
12  20  8
12  21  8
14  17  8
14  25  8
15  22  8
15  23  8
17  19  8
17  26  8
20  22  8
21  23  8
24  29  8
24  30  8
25  27  8
26  28  8
27  28  8
29  32  8
30  33  8
31  32  8
31  33  8
5  16  8
5  19  8
6  14  8
6  16  8

$$$$