661303
  -OEChem-04192417212D

 39 41  0     0  0  0  0  0  0999 V2000
    2.0000    0.8342    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702    0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5176   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957   -1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3928   -1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0723   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4708   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8636    1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9522   -1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5722   -0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773    1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7773   -1.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3284   -1.0229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 13  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
661303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
415

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAEAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgBQAAABrAzBmAQywIPAAACIAqRSQACCAAAlAgQIiAEIZOgIIDrAlZGEIYhgkADIy9cYiICOAAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-bromo-2-methyl-3-(1-piperidylmethyl)-1H-quinolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-bromo-2-methyl-3-(1-piperidinylmethyl)-1H-quinolin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-bromo-2-methyl-3-(piperidin-1-ylmethyl)-1<I>H</I>-quinolin-4-one

> <PUBCHEM_IUPAC_NAME>
6-bromo-2-methyl-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-bromanyl-2-methyl-3-(piperidin-1-ylmethyl)-1H-quinolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-bromo-2-methyl-3-(piperidinomethyl)-4-quinolone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19BrN2O/c1-11-14(10-19-7-3-2-4-8-19)16(20)13-9-12(17)5-6-15(13)18-11/h5-6,9H,2-4,7-8,10H2,1H3,(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
VQHMUUVWKHRDLT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
334.06808

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19BrN2O

> <PUBCHEM_MOLECULAR_WEIGHT>
335.24

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)C2=C(N1)C=CC(=C2)Br)CN3CCCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)C2=C(N1)C=CC(=C2)Br)CN3CCCCC3

> <PUBCHEM_CACTVS_TPSA>
32.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.06808

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
11  12  8
11  13  8
13  14  8
14  15  8
14  17  8
15  18  8
17  19  8
18  20  8
19  20  8
4  12  8
4  15  8

$$$$