Mrv1652301121721412D          

 18 18  0  0  1  0            999 V2000
   -0.6043   -0.9226    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1473    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328    1.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    1.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9961   -0.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7106    0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251   -0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395    0.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540   -0.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -0.2552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4248   -1.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -0.6968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -1.5357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8576    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  2  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
  2  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
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  6  0  0  0
 15 16  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002062

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.NC[C@H]1OB(O)C2=C1C=CC=C2OCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H16BNO4.ClH/c13-7-10-8-3-1-4-9(16-6-2-5-14)11(8)12(15)17-10;/h1,3-4,10,14-15H,2,5-7,13H2;1H/t10-;/m1./s1

> <INCHI_KEY>
DADYQGIQOBJGIW-HNCPQSOCSA-N

> <FORMULA>
C11H17BClNO4

> <MOLECULAR_WEIGHT>
273.52

> <EXACT_MASS>
273.093916

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
25.514433635785295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-(aminomethyl)-7-(3-hydroxypropoxy)-1,3-dihydro-2,1-benzoxaborol-1-ol hydrochloride

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.4276586906331242

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.26206257745783

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.923891323805244

> <JCHEM_PKA_STRONGEST_BASIC>
9.282252837735726

> <JCHEM_POLAR_SURFACE_AREA>
84.94

> <JCHEM_REFRACTIVITY>
58.8813

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-(aminomethyl)-7-(3-hydroxypropoxy)-3H-2,1-benzoxaborol-1-ol hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002062

> <NAME>
Epetraborole Hydrochloride

> <DRUG_DRUGBANK_ID>
DB11744

> <DRUG_NAME>
Epetraborole

> <CAS_NUMBER>
1234563-16-6

> <UNII>
MM0NZY12FA

$$$$