3045248
  -OEChem-03052113183D

 34 35  0     1  0  0  0  0  0999 V2000
    0.2145    3.0943   -0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814    2.4955    1.1427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7968   -1.1980    0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8208    0.4520   -0.1103 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -0.1471    0.1329 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4280   -1.5590   -0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4262    0.7496   -0.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5469   -2.4467    0.0739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -1.7707   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958   -0.3563    0.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    0.2242   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5798    2.1776    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619   -0.1045   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.0924    1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -0.5859   -1.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7288   -0.3892    1.2705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5367   -0.7284    0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3598   -0.2186    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5026   -1.5127   -1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718   -2.0396   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6141    0.7952   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381   -3.4151   -0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3770   -2.6438    1.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814   -2.3665    0.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1481   -1.7323   -1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3843    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.3901    1.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    0.1233    0.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    0.0017   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8242    0.3562    1.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6726   -0.8468   -1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -0.4968    2.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3144    4.0124   -0.5735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2118   -1.3816   -0.4656 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03283

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RONUHFNRYTWMCI-VXGBXAGGSA-N/SDF?record_type=3d

> <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

$$$$