16193181
  -OEChem-04232404392D

 58 61  0     0  0  0  0  0  0999 V2000
    2.0000    0.6659    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9224   -3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583   -0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    2.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4583    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9224   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    2.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7885   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1157   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5142   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9908    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1938    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1938   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9908   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0689    0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6704    1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5267    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7297    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7874   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904   -2.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5933   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    0.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284    2.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0985   -2.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.3254   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4785   -1.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 14  2  0  0  0  0
  3 23  2  0  0  0  0
  4 25  2  0  0  0  0
  5 30  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  9 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 52  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 24  2  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  1  0  0  0  0
 24 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 31  2  0  0  0  0
 28 53  1  0  0  0  0
 29 32  2  0  0  0  0
 29 54  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16193181

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
762

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAEAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgBQAAABrAzBmAQzwIPAAACIAqVSUACCAAAlAgQIiAEIZOiIYDrA1ZGUIYholyLIy/cciYCeCAAgEAACAAAQAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxo-butyl]-6-bromo-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
3-[4-[4-(4-acetylphenyl)-1-piperazinyl]-4-oxobutyl]-6-bromo-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-1<I>H</I>-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_NAME>
3-[4-[4-(4-acetylphenyl)piperazin-1-yl]-4-oxobutyl]-6-bromo-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-bromanyl-3-[4-[4-(4-ethanoylphenyl)piperazin-1-yl]-4-oxidanylidene-butyl]-1H-quinazoline-2,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-[4-(4-acetylphenyl)piperazino]-4-keto-butyl]-6-bromo-1H-quinazoline-2,4-quinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25BrN4O4/c1-16(30)17-4-7-19(8-5-17)27-11-13-28(14-12-27)22(31)3-2-10-29-23(32)20-15-18(25)6-9-21(20)26-24(29)33/h4-9,15H,2-3,10-14H2,1H3,(H,26,33)

> <PUBCHEM_IUPAC_INCHIKEY>
MDDIGFZNDXLGTC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
512.10592

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25BrN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
513.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCN3C(=O)C4=C(C=CC(=C4)Br)NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)C(=O)CCCN3C(=O)C4=C(C=CC(=C4)Br)NC3=O

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
512.10592

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
16  19  8
16  20  8
19  21  8
20  22  8
21  24  8
22  24  8
23  26  8
26  27  8
26  28  8
27  29  8
28  31  8
29  32  8
31  32  8
8  23  8
8  25  8
9  25  8
9  27  8

$$$$