155519228
  -OEChem-04292217033D

 37 37  0     1  0  0  0  0  0999 V2000
   -4.0822    2.0308    0.1012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8099    1.0300    1.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796   -0.8396   -0.3012 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.8364   -0.4415 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6743   -0.1993    0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4549    0.2533   -0.7761 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6718   -0.0545    0.5202 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5452   -0.3322    1.5391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990    0.2256   -0.3537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3282   -1.5310   -0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.2331   -1.6897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125   -0.2559    0.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6731    0.8419    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -1.5398    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406    0.6556    0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6872   -1.7261   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5478   -0.6283   -0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.6290   -1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6509    1.5922    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305   -0.9573    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    0.6428    2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4451   -0.8192    1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -0.9538    1.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3672    1.1774    0.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338   -0.5217   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    0.3504   -1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3217   -1.4611   -1.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -2.0294   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1277   -2.2516   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887    2.1777   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120    0.8111   -2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347    1.4781   -2.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3731    0.7735    2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2930    1.8490    0.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -2.4028    0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0674   -2.7322   -0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -1.7919   -0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  7  1  0  0  0  0
  2 33  1  0  0  0  0
  3 17  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  2  0  0  0  0
 14 35  1  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03485

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20ClNO2/c1-8(15-13(2,3)4)12(17)9-5-6-11(16)10(14)7-9/h5-8,12,15-17H,1-4H3/t8-,12-/m1/s1

> <INCHI_KEY>
OVCZIEKVPBZCBH-PRHODGIISA-N

> <FORMULA>
C13H20ClNO2

> <MOLECULAR_WEIGHT>
257.76

> <EXACT_MASS>
257.1182566

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8631032569532024

> <JCHEM_AVERAGE_POLARIZABILITY>
27.855883261997192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2R)-2-(tert-butylamino)-1-hydroxypropyl]-2-chlorophenol

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.5485984471474377

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.948384862975493

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.80523283677401

> <JCHEM_PKA_STRONGEST_BASIC>
9.826700173500901

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
70.2786

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
radafaxine

> <JCHEM_VEBER_RULE>
0

$$$$