Mrv1652306131722022D          

 27 27  0  0  1  0            999 V2000
    5.9503   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -8.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -7.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9595   -6.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -7.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -6.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -5.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3466   -6.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -7.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -8.2468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -7.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3282   -7.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1208   -7.5604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3190   -6.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -6.4163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -5.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153   -8.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5079   -7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1024   -8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042   -9.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1116   -9.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   -8.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4987   -9.8485    0.0000 Cl  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
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08892

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H](OC(=O)NC[C@H](CC(O)=O)C1=CC=C(Cl)C=C1)OC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26ClNO6/c1-11(2)17(24)26-18(12(3)4)27-19(25)21-10-14(9-16(22)23)13-5-7-15(20)8-6-13/h5-8,11-12,14,18H,9-10H2,1-4H3,(H,21,25)(H,22,23)/t14-,18-/m0/s1

> <INCHI_KEY>
JXTAALBWJQJLGN-KSSFIOAISA-N

> <FORMULA>
C19H26ClNO6

> <MOLECULAR_WEIGHT>
399.87

> <EXACT_MASS>
399.1448653

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.471001448430115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(4-chlorophenyl)-4-({[(1S)-2-methyl-1-[(2-methylpropanoyl)oxy]propoxy]carbonyl}amino)butanoic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
4.369533635666666

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.649629501470312

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.956932646315251

> <JCHEM_PKA_STRONGEST_BASIC>
-7.147631692100889

> <JCHEM_POLAR_SURFACE_AREA>
101.92999999999999

> <JCHEM_REFRACTIVITY>
99.07879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arbaclofen placarbil

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08892

> <SECONDARY_ACCESSION_NUMBERS>
DB05031

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Arbaclofen Placarbil

> <SYNONYMS>
Arbaclofen Placarbil; XP19986

$$$$