Mrv1652312151617142D          

 19 21  0  0  0  0            999 V2000
   -1.4158   -0.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345   -0.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4326    1.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056   -0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8451   -0.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -0.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025    1.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7158   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4133    0.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320   -0.4337    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -1.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  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
  2  7  1  0  0  0  0
  7  8  3  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05219

> <DATABASE_NAME>
drugbank

> <SMILES>
OB1OCC2=C1C=CC(OC1=CC=C(C=C1)C#N)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H10BNO3/c16-8-10-1-3-12(4-2-10)19-13-5-6-14-11(7-13)9-18-15(14)17/h1-7,17H,9H2

> <INCHI_KEY>
USZAGAREISWJDP-UHFFFAOYSA-N

> <FORMULA>
C14H10BNO3

> <MOLECULAR_WEIGHT>
251.05

> <EXACT_MASS>
251.075373

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
25.896511490983933

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)oxy]benzonitrile

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.3416999999999986

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.716156415364605

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.95451772974707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6802181720563483

> <JCHEM_POLAR_SURFACE_AREA>
62.480000000000004

> <JCHEM_REFRACTIVITY>
65.60280000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1-hydroxy-3H-2,1-benzoxaborol-5-yl)oxy]benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05219

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Crisaborole

> <SYNONYMS>
Crisaborole

> <PRODUCTS>
Eucrisa; Staquis

$$$$