Mrv0541 02241214192D          

 13 12  0  0  0  0            999 V2000
   -0.7183    1.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328    1.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039    1.0371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7106    1.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    0.2121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4251    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1395    1.4497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0039   -1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183    2.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  5  4  1  0  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  8  7  2  0  0  0  0
  4  3  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 12  2  0  0  0  0
 10 13  1  0  0  0  0
  5  6  1  1  0  0  0
M  END
> <DATABASE_ID>
DB06775

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H10N2O5/c7-6(13)8-3(5(11)12)1-2-4(9)10/h3H,1-2H2,(H,9,10)(H,11,12)(H3,7,8,13)/t3-/m0/s1

> <INCHI_KEY>
LCQLHJZYVOQKHU-VKHMYHEASA-N

> <FORMULA>
C6H10N2O5

> <MOLECULAR_WEIGHT>
190.154

> <EXACT_MASS>
190.05897144

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9985501915000605

> <JCHEM_AVERAGE_POLARIZABILITY>
16.78719144868495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-1.446560950333333

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.213080631300473

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.357865821959002

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2675959890994126

> <JCHEM_POLAR_SURFACE_AREA>
129.71999999999997

> <JCHEM_REFRACTIVITY>
39.40820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06775

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Carglumic acid

> <SYNONYMS>
(2S)-2-(carbamoylamino)pentanedioic acid; (S)-2-ureidopentanedioic acid; Acide carglumique; ácido carglúmico; Acidum carglumicum; Carbamino-L-glutamic acid; Carbamylglutamic acid; Carglumic acid; L-N-Carbamoylglutamic acid; N-Carbamoyl-L-Glutamic Acid; N-Carbamyl-L-glutamate; N-Carbamylglutamate; Ureidoglutaric acid

> <PRODUCTS>
Carbaglu; Carglumic Acid; Carglumic acid; Ucedane

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