Mrv1909 03052118182D          

 19 20  0  0  0  0            999 V2000
    0.0000    0.2467    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.6592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4126   -0.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4124   -1.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7820   -0.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
 11  1  1  0  0  0  0
  1 12  1  1  0  0  0
 13 11  1  0  0  0  0
 14 11  2  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 17 16  2  0  0  0  0
  2 18  1  1  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03283

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C(O)=O)(C1=CC=C(O)C=C1)[C@@]1([H])CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO3/c15-10-6-4-9(5-7-10)12(13(16)17)11-3-1-2-8-14-11/h4-7,11-12,14-15H,1-3,8H2,(H,16,17)/t11-,12-/m1/s1

> <INCHI_KEY>
RONUHFNRYTWMCI-VXGBXAGGSA-N

> <FORMULA>
C13H17NO3

> <MOLECULAR_WEIGHT>
235.283

> <EXACT_MASS>
235.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004631637839685232

> <JCHEM_AVERAGE_POLARIZABILITY>
25.03429832293877

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(4-hydroxyphenyl)-2-[(2R)-piperidin-2-yl]acetic acid

> <JCHEM_LOGP>
-0.6669680495132574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.31780110369455

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3769604101014177

> <JCHEM_PKA_STRONGEST_BASIC>
10.265387188922093

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
63.94000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03283

> <NAME>
p-hydroxy-ritalinic acid

$$$$