Mrv1909 02272004132D          

 13 12  0  0  0  0            999 V2000
   -0.7206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7331   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4260    0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -0.0214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4538   -1.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1468    0.0215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1468   -0.0521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053   -0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0247   -1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4108    1.2482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415    1.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
 11  3  2  0  0  0  0
  8  4  1  0  0  0  0
 12  4  2  0  0  0  0
  6  5  1  0  0  0  0
  9  5  1  0  0  0  0
 13  5  2  0  0  0  0
  6 10  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03847

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m0/s1

> <INCHI_KEY>
UHBYWPGGCSDKFX-VKHMYHEASA-N

> <FORMULA>
C6H9NO6

> <MOLECULAR_WEIGHT>
191.1388

> <EXACT_MASS>
191.042987025

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.942094300510921

> <JCHEM_AVERAGE_POLARIZABILITY>
16.243885446211813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-aminopropane-1,3,3-tricarboxylic acid

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-3.6276420554601425

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.6068568734348356

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4768469376367626

> <JCHEM_PKA_STRONGEST_BASIC>
9.537788074343204

> <JCHEM_POLAR_SURFACE_AREA>
137.92000000000002

> <JCHEM_REFRACTIVITY>
37.57940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methionine sulfone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03847

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00902

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
gamma-carboxy-L-glutamic acid

> <SYNONYMS>
(3S)-3-amino-1,1,3-propanetricarboxylic acid; gamma-carboxy-glutamic acid; gamma-Carboxyglutamic acid; γ-carboxy-L-glutamic acid

$$$$