Mrv1533004211512432D          

 25 27  0  0  1  0            999 V2000
   16.5569  -35.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5569  -35.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2714  -36.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9859  -35.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9859  -35.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2714  -34.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2714  -37.1863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7115  -34.7047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.2714  -33.8862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5470  -33.4679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9760  -33.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8375  -33.8775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5471  -32.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9760  -32.6543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6353  -32.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3833  -31.4001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5683  -31.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3166  -32.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1403  -33.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4258  -33.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4257  -34.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1229  -35.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8374  -34.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7013  -35.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9859  -34.2162    0.0000 O   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
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 23  1  0  0  0  0
 21 24  2  0  0  0  0
  9 25  1  1  0  0  0
M  END
> <DATABASE_ID>
DB09040

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](N1CCC(=C)CC1)[C@](O)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22F2N4O/c1-13-5-7-23(8-6-13)14(2)18(25,10-24-12-21-11-22-24)16-4-3-15(19)9-17(16)20/h3-4,9,11-12,14,25H,1,5-8,10H2,2H3/t14-,18-/m1/s1

> <INCHI_KEY>
NFEZZTICAUWDHU-RDTXWAMCSA-N

> <FORMULA>
C18H22F2N4O

> <MOLECULAR_WEIGHT>
348.398

> <EXACT_MASS>
348.17616767

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
34.48055029202555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1H-1,2,4-triazol-1-yl)butan-2-ol

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
2.2428559576666665

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.702722637855544

> <JCHEM_PKA_STRONGEST_BASIC>
7.454521573192589

> <JCHEM_POLAR_SURFACE_AREA>
54.18000000000001

> <JCHEM_REFRACTIVITY>
103.93899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-(2,4-difluorophenyl)-3-(4-methylidenepiperidin-1-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09040

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Efinaconazole

> <SYNONYMS>
(2R,3R)-2-(2,4-Difluorophenyl)-3-(4-methylene-1-piperidinyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol; efinaconazol; Efinaconazole

> <PRODUCTS>
Jublia

$$$$