63224
  -OEChem-05112419462D

 41 43  0     1  0  0  0  0  0999 V2000
    9.8622   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8622   -0.3623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7282    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252   -0.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403   -0.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388    0.2453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3388    1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9403    1.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607    2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637    2.1126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.8373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  1 34  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 31  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  6  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63224

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
466

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8QIAAAAAAAACBAAAAHgAQCAAADDzhmAYxwIPAAgCoAqVTdACCAAEkAgAJiIGIZMgKMDqA3bGEYYhklgCYyce6mIKOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-[(2S,3R)-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[3-[(2S,3R)-3-hydroxy-2-piperidinyl]-2-oxopropyl]-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-[(2<I>S</I>,3<I>R</I>)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[2-oxidanylidene-3-[(2S,3R)-3-oxidanylpiperidin-2-yl]propyl]quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-[(2S,3R)-3-hydroxy-2-piperidyl]-2-keto-propyl]quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O3/c20-11(8-14-15(21)6-3-7-17-14)9-19-10-18-13-5-2-1-4-12(13)16(19)22/h1-2,4-5,10,14-15,17,21H,3,6-9H2/t14-,15+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FWVHWDSCPKXMDB-LSDHHAIUSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
301.14264148

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
301.34

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

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

> <PUBCHEM_CACTVS_TPSA>
82

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
301.14264148

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
8  1  5
15  17  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
5  15  8
5  16  8
6  16  8
6  18  8
7  12  6

$$$$