Mrv1652312081619472D          

 24 24  0  0  1  0            999 V2000
   -3.8830   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5975    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8830    1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1685   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7396   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038   -0.5918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -0.5918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5472   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617    1.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762   -0.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -0.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -0.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907    1.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328   -1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3119    1.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 13 22  1  1  0  0  0
  3 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001445

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO4.ClH/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14;/h4-9,11,18-23H,1-3,10,12H2;1H/t18-;/m0./s1

> <INCHI_KEY>
ATBUNPBAFFCFKY-FERBBOLQSA-N

> <FORMULA>
C18H24ClNO4

> <MOLECULAR_WEIGHT>
353.84

> <EXACT_MASS>
353.139386

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.578752092294835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol hydrochloride

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.9953032245022404

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.442234462502894

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.966535321932891

> <JCHEM_PKA_STRONGEST_BASIC>
9.759931277265375

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
89.7808

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
arbutamine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001445

> <NAME>
Arbutamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01102

> <DRUG_NAME>
Arbutamine

> <CAS_NUMBER>
125251-66-3

> <UNII>
K0NF2CPJ7F

$$$$