Mrv0541 04191212102D          

 21 21  0  0  0  0            999 V2000
   -4.5964   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.8839    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4530   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385   -0.8839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241   -0.4714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3096   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4049    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338   -0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8338    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3109   -0.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -1.7089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4530    0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0241    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7385    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    0.7661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 15  1  0  0  0  0
  3 16  1  1  0  0  0
  4 17  2  0  0  0  0
  6 18  1  6  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00168

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H](N)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O5/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18)/t10-,11-/m0/s1

> <INCHI_KEY>
IAOZJIPTCAWIRG-QWRGUYRKSA-N

> <FORMULA>
C14H18N2O5

> <MOLECULAR_WEIGHT>
294.3031

> <EXACT_MASS>
294.121571696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.02831039760808308

> <JCHEM_AVERAGE_POLARIZABILITY>
29.56238070110503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-amino-3-{[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
-1.18

> <JCHEM_LOGP>
-2.218210535836386

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.17607698877404

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5257229983189755

> <JCHEM_PKA_STRONGEST_BASIC>
8.52525108935207

> <JCHEM_POLAR_SURFACE_AREA>
118.71999999999998

> <JCHEM_REFRACTIVITY>
73.2182

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00168

> <SECONDARY_ACCESSION_NUMBERS>
NUTR00046

> <DRUG_GROUPS>
investigational; nutraceutical

> <GENERIC_NAME>
Aspartame

> <SYNONYMS>
1-Methyl N-L-alpha-aspartyl-L-phenylalanate; 1-methyl N-L-α-aspartyl-L-phenylalanate; 3-Amino-N-(alpha-carboxyphenethyl)succinamic acid N-methyl ester; 3-Amino-N-(alpha-methoxycarbonylphenethyl) succinamic acid; 3-Amino-N-(α-carboxyphenethyl)succinamic acid N-methyl ester; 3-Amino-N-(α-methoxycarbonylphenethyl) succinamic acid; Asp-phe-ome; Aspartam; Aspartame; Aspartamo; Aspartamum; Aspartylphenylalanine methyl ester; L-Aspartyl-L-phenylalanine methyl ester

> <INTERNATIONAL_BRANDS>
Aminosweet; Canderel; Equal; Nutrasweet

$$$$