Mrv1652312081619472D          

 25 26  0  0  0  0            999 V2000
   -0.4771   -0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4771    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1916    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9061   -0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205   -0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350   -0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3350    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196    0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6045   -0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1196   -0.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    0.7391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9518    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097   -0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -0.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -0.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952   -1.7359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5242   -0.9109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    1.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5278    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001481

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CC(CC1=CC=C2OCOC2=C1)NCC(O)C1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21NO5.ClH/c1-11(6-12-2-5-17-18(7-12)24-10-23-17)19-9-16(22)13-3-4-14(20)15(21)8-13;/h2-5,7-8,11,16,19-22H,6,9-10H2,1H3;1H

> <INCHI_KEY>
LOVXREQUMZKFCM-UHFFFAOYSA-N

> <FORMULA>
C18H22ClNO5

> <MOLECULAR_WEIGHT>
367.83

> <EXACT_MASS>
367.1186505

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.4072310049696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[1-(2H-1,3-benzodioxol-5-yl)propan-2-yl]amino}-1-hydroxyethyl)benzene-1,2-diol hydrochloride

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.4816013219288677

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.653060013163909

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.856513681803472

> <JCHEM_PKA_STRONGEST_BASIC>
8.982095064054302

> <JCHEM_POLAR_SURFACE_AREA>
91.18

> <JCHEM_REFRACTIVITY>
88.7836

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protokylol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001481

> <NAME>
Protokylol hydrochloride

> <DRUG_DRUGBANK_ID>
DB06814

> <DRUG_NAME>
Protokylol

> <CAS_NUMBER>
136-69-6

> <UNII>
7U7O8Q48IO

$$$$