Mrv1652310211604292D          

 37 40  0  0  1  0            999 V2000
   -0.0616   -4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -5.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -5.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2991   -4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -4.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741   -2.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -2.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -2.7639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7634   -3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884   -0.6204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3029   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3029   -1.8579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7154   -3.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -3.1275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -2.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5884    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8259    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384   -0.6204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2384    2.2374    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -0.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4614   -0.9224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904   -1.7474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -6.3362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366   -6.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491   -7.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616   -7.7652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636   -6.6382    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -7.4632    0.0000 F   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
  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 14 29  1  6  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
  3 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13055

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@](CN1C=NN=N1)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(C=N1)C1=CC=C(OCC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H16F7N5O2/c24-16-4-7-18(19(25)9-16)21(36,11-35-13-32-33-34-35)23(29,30)20-8-3-15(10-31-20)14-1-5-17(6-2-14)37-12-22(26,27)28/h1-10,13,36H,11-12H2/t21-/m0/s1

> <INCHI_KEY>
IDUYJRXRDSPPRC-NRFANRHFSA-N

> <FORMULA>
C23H16F7N5O2

> <MOLECULAR_WEIGHT>
527.403

> <EXACT_MASS>
527.119221916

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38499239617552

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-1,2,3,4-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.693966530666667

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.858775281594408

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.665021048953808

> <JCHEM_PKA_STRONGEST_BASIC>
2.013231043994915

> <JCHEM_POLAR_SURFACE_AREA>
85.95

> <JCHEM_REFRACTIVITY>
128.2333

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1,2,3,4-tetrazol-1-yl)-1-{5-[4-(2,2,2-trifluoroethoxy)phenyl]pyridin-2-yl}propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13055

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Oteseconazole

> <SYNONYMS>
(R)-2-(2,4-difluorophenyl)-1,1-difluoro-3-(1H-tetrazol-1-yl)-1(5-(4-(2,2,2-trifluoroethoxy)phenyl)pyridin-2-yl)propan-2-ol; 2-Pyridineethanol, α-(2,4difluorophenyl)-β β-difluoro- α-(1H-tetrazol-1-ylmethyl)-5-(4-(2,2,2-trifluoroethoxy)phenyl)-,(αR); Oteseconazole; VT-1161

> <PRODUCTS>
Vivjoa

> <INTERNATIONAL_BRANDS>
Vivjoa

$$$$