132470909
  -OEChem-04292400002D

 43 44  0     1  0  0  0  0  0999 V2000
    0.0000    3.3342    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.6014    5.9806    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7263    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    2.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    1.8100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7263    1.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5923    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5923    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7263    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9942    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2622    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5301    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3961    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    1.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    3.3447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1893    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029    1.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2029    2.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8044    3.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3278    3.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3233    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5957    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3928    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6607    0.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9331    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    0.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7773    3.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014    5.9806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 43  1  0  0  0  0
  3 24  1  0  0  0  0
 11  4  1  1  0  0  0
  4 37  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 34  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  1  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132470909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEGAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgJQCAABrD7hmCYxwIPAAgCoAqVTdACCAAEkBwQBiIGIZugKMDqB3rGEYYhklgCYy9e6mIKOAgBAIAECAAIEAIBAAgQABAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one;hydrobromide

> <PUBCHEM_IUPAC_CAS_NAME>
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-4-quinazolinone;hydrobromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
7-bromo-6-chloro-3-[3-[(2<I>R</I>,3<I>R</I>)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide

> <PUBCHEM_IUPAC_NAME>
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrobromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-bromanyl-6-chloranyl-3-[2-oxidanylidene-3-[(2R,3R)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one;hydrobromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxy-2-piperidyl]-2-keto-propyl]quinazolin-4-one;hydrobromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H17BrClN3O3.BrH/c17-11-6-13-10(5-12(11)18)16(24)21(8-20-13)7-9(22)4-14-15(23)2-1-3-19-14;/h5-6,8,14-15,19,23H,1-4,7H2;1H/t14-,15-;/m1./s1

> <PUBCHEM_IUPAC_INCHIKEY>
SJUWEPZBTXEUMU-CTHHTMFSSA-N

> <PUBCHEM_EXACT_MASS>
494.93829

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18Br2ClN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
495.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC(C(NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O.Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C[C@H]([C@H](NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O.Br

> <PUBCHEM_CACTVS_TPSA>
82

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
492.94034

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  5
18  20  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
11  4  5
8  18  8
8  19  8
9  19  8
9  21  8

$$$$
