Mrv1652312081619472D          

 23 23  0  0  1  0            999 V2000
   -0.6820   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -0.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3965    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1109   -0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399   -0.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    0.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    1.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    1.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8254    1.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0325    0.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7469   -0.0938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7469   -0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1759   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6048   -0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -0.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3193   -1.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4614    1.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  2 11  1  0  0  0  0
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 15 16  2  0  0  0  0
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 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001553

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.C[C@H](COC1=CC=CC=C1)N[C@H](C)[C@@H](O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3.ClH/c1-13(12-22-17-6-4-3-5-7-17)19-14(2)18(21)15-8-10-16(20)11-9-15;/h3-11,13-14,18-21H,12H2,1-2H3;1H/t13-,14-,18-;/m1./s1

> <INCHI_KEY>
QVPSGVSNYPRFAS-BQZDIUEZSA-N

> <FORMULA>
C18H24ClNO3

> <MOLECULAR_WEIGHT>
337.84

> <EXACT_MASS>
337.1444713

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.11348317594775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S,2R)-1-hydroxy-2-{[(2R)-1-phenoxypropan-2-yl]amino}propyl]phenol hydrochloride

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
2.5646005130617846

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.029563160093545

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.651482674333462

> <JCHEM_PKA_STRONGEST_BASIC>
8.997586357485336

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
86.6392

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2R)-1-hydroxy-2-{[(2R)-1-phenoxypropan-2-yl]amino}propyl]phenol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001553

> <NAME>
Isoxsuprine hydrochloride

> <DRUG_DRUGBANK_ID>
DB08941

> <DRUG_NAME>
Isoxsuprine

> <CAS_NUMBER>
579-56-6

> <UNII>
V74TEQ36CO

$$$$