Mrv1652310201623182D          

 30 33  0  0  1  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9019   -3.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -4.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0580   -3.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0625   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.9039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  1  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
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
  3 18  1  1  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12073

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](N1C=NC2=CC(Cl)=CC=C2C1=O)[C@](O)(CN1C=NC=N1)C1=CC=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H16ClF2N5O2/c1-12(28-11-25-18-6-13(21)2-4-15(18)19(28)29)20(30,8-27-10-24-9-26-27)16-5-3-14(22)7-17(16)23/h2-7,9-12,30H,8H2,1H3/t12-,20-/m1/s1

> <INCHI_KEY>
UHIXWHUVLCAJQL-MPBGBICISA-N

> <FORMULA>
C20H16ClF2N5O2

> <MOLECULAR_WEIGHT>
431.83

> <EXACT_MASS>
431.0960588

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.88596477175216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)butan-2-yl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.815409610333333

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.597779326728752

> <JCHEM_PKA_STRONGEST_BASIC>
2.3815229959840614

> <JCHEM_POLAR_SURFACE_AREA>
83.60999999999999

> <JCHEM_REFRACTIVITY>
120.08369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
albaconazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12073

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Albaconazole

> <SYNONYMS>
Albaconazole

$$$$