Mrv1909 12201918272D          

  9  9  0  0  0  0            999 V2000
   -0.0022    0.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -0.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8943   -1.2787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4150   -0.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676    0.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4518    0.4272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518    0.4280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0022    1.2787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03487

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N1C(=O)C[C@H](N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O2/c5-2-1-3(7)6-4(2)8/h2H,1,5H2,(H,6,7,8)/t2-/m0/s1

> <INCHI_KEY>
YDNMHDRXNOHCJH-REOHCLBHSA-N

> <FORMULA>
C4H6N2O2

> <MOLECULAR_WEIGHT>
114.1026

> <EXACT_MASS>
114.042927446

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.25162268254280684

> <JCHEM_AVERAGE_POLARIZABILITY>
10.084812502726983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-1.815511818333333

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03487

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02930

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-Aspartimide

> <SYNONYMS>
3-aminosuccinimide

$$$$