Mrv1909 11181917442D          

 23 24  0  0  0  0            999 V2000
    1.4235   -0.2033    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4235    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    1.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -1.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089    1.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4235   -1.8523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235   -2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382    1.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4235    3.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7089   -3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -3.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    2.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    1.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    0.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382    1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  6  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  6  0  0  0
 14 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 13  1  0  0  0  0
 19 14  2  0  0  0  0
 20 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00731

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@H]1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO3/c1-13(2)15-8-10-16(11-9-15)18(21)20-17(19(22)23)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,20,21)(H,22,23)/t15-,16-,17-/m1/s1

> <INCHI_KEY>
OELFLUMRDSZNSF-BRWVUGGUSA-N

> <FORMULA>
C19H27NO3

> <MOLECULAR_WEIGHT>
317.429

> <EXACT_MASS>
317.199093733

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54516688039145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-phenyl-2-{[(1r,4r)-4-(propan-2-yl)cyclohexyl]formamido}propanoic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
4.028570731333334

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.278029548686765

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.997234086991623

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0542276973729845

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
89.46050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demeclocycline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00731

> <SECONDARY_ACCESSION_NUMBERS>
APRD00593

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Nateglinide

> <SYNONYMS>
Nateglinida; Nateglinide; Natéglinide; Nateglinidum

> <PRODUCTS>
Nateglinide; Starlix; Starlix 120mg; Starlix 180mg; Starlix 60mg; Trazec

> <INTERNATIONAL_BRANDS>
Fastic; Starsis

$$$$