Mrv1652310141619032D          

 28 29  0  0  0  0            999 V2000
    0.7109   -0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048   -0.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4204   -0.6356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7099   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298   -0.6203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8454   -0.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    0.6525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7027    0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1394    0.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341    1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -0.1998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2545    1.8973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    0.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551   -0.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4152   -1.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6658   -1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6795   -1.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1330   -1.8774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -1.4788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -1.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9860   -1.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -1.8973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  9  7  1  1  0  0  0
  8  2  1  0  0  0  0
  9 14  1  0  0  0  0
 10  1  2  0  0  0  0
 11  2  2  0  0  0  0
 12  7  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15  6  1  1  0  0  0
 16  7  2  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
  4 19  1  1  0  0  0
 20  3  1  0  0  0  0
 21  3  1  0  0  0  0
 22 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 22  1  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 27 28  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11623

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO7/c1-27-10-11-28-13-15(18(24)25)12-20(8-2-3-9-20)19(26)21-16-6-4-14(5-7-16)17(22)23/h14-16H,2-13H2,1H3,(H,21,26)(H,22,23)(H,24,25)/t14-,15-,16+/m0/s1

> <INCHI_KEY>
ACZWIDANLCXHBM-HRCADAONSA-N

> <FORMULA>
C20H33NO7

> <MOLECULAR_WEIGHT>
399.484

> <EXACT_MASS>
399.225702407

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20443108220906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,4s)-4-{1-[(2S)-2-carboxy-2-[(2-methoxyethoxy)methyl]ethyl]cyclopentaneamido}cyclohexane-1-carboxylic acid

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.8676123193333334

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.7034729695785265

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.076394155805631

> <JCHEM_PKA_STRONGEST_BASIC>
0.48411835528903047

> <JCHEM_POLAR_SURFACE_AREA>
122.16000000000003

> <JCHEM_REFRACTIVITY>
100.7302

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
candoxatrilat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11623

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Candoxatrilat

> <SYNONYMS>
Candoxatrilat; Candoxatrilate

$$$$