Mrv0541 03241316052D          

 18 18  0  0  0  0            999 V2000
    7.6312    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9168    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6312    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457    1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2023    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878    1.5322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    2.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0589    1.5322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0589    0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734    0.2947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7734   -0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2620    1.7457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    1.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    1.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06218

> <DATABASE_NAME>
drugbank

> <SMILES>
COC[C@@H](NC(C)=O)C(=O)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)/t12-/m1/s1

> <INCHI_KEY>
VPPJLAIAVCUEMN-GFCCVEGCSA-N

> <FORMULA>
C13H18N2O3

> <MOLECULAR_WEIGHT>
250.2936

> <EXACT_MASS>
250.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.446001028672206e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
26.681686398715616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-benzyl-2-acetamido-3-methoxypropanamide

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
-0.022441605333333836

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.962949007391867

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.463951180433963

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0025435547601593

> <JCHEM_POLAR_SURFACE_AREA>
67.43

> <JCHEM_REFRACTIVITY>
67.56750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06218

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lacosamide

> <SYNONYMS>
(+)-(2R)-2-(ACETYLAMINO)-N-BENZYL-3-METHOXYPROPANAMIDE; (2R)-2-(Acetylamino)-3-methoxy-N-(phenylmethyl)propanamide; (R)-2-acetamido-N-benzyl-3- methoxypropionamide; (R)-LACOSAMIDE 1; Erlosamide; Harkoseride; Lacosamida; Lacosamide; Propanamide, 2-(acetylamino)-3-methoxy-N-(phenylmethyl)-, (2R)-

> <PRODUCTS>
Ach-lacosamide; Ag-lacosamide; Alembic-lacosamide; Apo-lacosamide; Auro-lacosamide; Jamp-lacosamide; Lacosamide; Lacosamide Accord; Lacosamide Adroiq; Lacosamide Androiq; Lacosamide Injection, USP; Lacosamide Oral Solution; Lacosamide Ucb; Mar-lacosamide; Mint-lacosamide; Motpoly XR; Nra-lacosamide; PMS-lacosamide; Pharma-lacosamide; Sandoz Lacosamide; Teva-lacosamide; Vimpat

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