Mrv1652310201622402D          

 18 19  0  0  1  0            999 V2000
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11702

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB11702

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Antineoplaston A10

> <SYNONYMS>
Antineoplaston A 10; ATENGENAL; BENZENEACETAMIDE, N-((3S)-2,6-DIOXO-3-PIPERIDINYL)-; BENZENEACETAMIDE, N-(2,6-DIOXO-3-PIPERIDINYL)-, (S)-

$$$$