Mrv0541 02231216582D          

  8  8  0  0  1  0            999 V2000
    2.0198    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03487

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/t2-/m1/s1

> <INCHI_KEY>
InChIKey=YDNMHDRXNOHCJH-UWTATZPHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
10.085999132075248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
114.042927446

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H6N2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-aminopyrrolidine-2,5-dione

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-1.815511818333333

> <ALOGPS_LOGS>
0.47

> <JCHEM_MASS>
114.1026

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.69889529442445

> <JCHEM_PKA_STRONGEST_BASIC>
6.531231623221252

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
25.277100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-aminosuccinimide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03487

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-Aminosuccinimide

$$$$