Mrv1909 02282022192D          

 12 11  0  0  0  0            999 V2000
   -1.4367   -0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7212   -0.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057   -0.4117    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7211   -0.8259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4480   -0.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    0.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    0.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558    0.4146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599   -0.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439    0.8273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1599   -0.8210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  1  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04252

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1

> <INCHI_KEY>
HLKXYZVTANABHZ-REOHCLBHSA-N

> <FORMULA>
C5H8N2O5

> <MOLECULAR_WEIGHT>
176.1274

> <EXACT_MASS>
176.043321376

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.982508682543561

> <JCHEM_AVERAGE_POLARIZABILITY>
14.723969618976081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(carbamoylamino)butanedioic acid

> <ALOGPS_LOGP>
-1.12

> <JCHEM_LOGP>
-1.7352221553333331

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.2526016307709105

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.333225520739885

> <JCHEM_PKA_STRONGEST_BASIC>
-2.589637248709309

> <JCHEM_POLAR_SURFACE_AREA>
129.72000000000003

> <JCHEM_REFRACTIVITY>
34.653200000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04252

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02310

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-Carbamoylaspartic acid

> <SYNONYMS>
2-Ureidobutanedioic acid; L-N-Carbamoylaspartic acid; N-Carbamoyl-S-aspartic acid; N-Carbamoylaspartic acid; Ureidosuccinic acid

$$$$