56260
  -OEChem-10051722333D

 32 33  0     1  0  0  0  0  0999 V2000
   -2.7701   -2.1560   -0.9113 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5283    1.4276   -0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -0.6822    1.7750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5335   -0.7702   -0.2122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1094   -0.3340   -0.4862 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7918   -0.3205    0.3213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9270    1.1900    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2794    1.6143    0.7579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -1.0268   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4083    0.9225    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066   -0.9157    0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7867   -1.4082   -0.2449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9570   -0.4607   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    0.5271   -1.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.5883    0.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297    1.4051   -1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0136    0.2897    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135    1.2864   -0.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8650   -0.6312    1.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    1.5080   -0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277    1.6888    0.7757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4004    2.6963    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3646    1.3773    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4819   -0.9607   -1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8706   -0.8070   -0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -1.6173   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0849   -2.3799    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    0.6289   -1.9712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -1.3598    1.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    2.1815   -1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7795    0.1977    1.5237 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    1.9702   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11702

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OQGRFQCUGLKSAV-JTQLQIEISA-N/SDF?record_type=3d

> <SMILES>
O=C(CC1=CC=CC=C1)N[C@H]1CCC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O3/c16-11-7-6-10(13(18)15-11)14-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,17)(H,15,16,18)/t10-/m0/s1

> <INCHI_KEY>
OQGRFQCUGLKSAV-JTQLQIEISA-N

> <FORMULA>
C13H14N2O3

> <MOLECULAR_WEIGHT>
246.266

> <EXACT_MASS>
246.100442319

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
24.892423196820708

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-phenylacetamide

> <ALOGPS_LOGP>
0.37

> <JCHEM_LOGP>
0.12633580933333333

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.75025690862227

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.56479563314744

> <JCHEM_PKA_STRONGEST_BASIC>
-2.43080087195291

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
64.1978

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-2,6-dioxopiperidin-3-yl]-2-phenylacetamide

> <JCHEM_VEBER_RULE>
0

$$$$