P41
  Mrv0541 02241214022D          

 25 28  0  0  0  0            999 V2000
   -1.0768   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4088    0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    1.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463   -0.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    0.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623    0.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3623   -1.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9598   -2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8203   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -1.4563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614    0.3137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713   -0.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529   -1.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -0.3333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -1.0212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4 21  2  0  0  0  0
  4 22  1  0  0  0  0
  4 25  1  0  0  0  0
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  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
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 11 18  2  0  0  0  0
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 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08352

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NC1=NC2=C(S1)C=C(C=C2)C1=C(N=CO1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H16FN3OS/c1-11(2)22-19-23-15-8-7-12(9-16(15)25-19)18-17(21-10-24-18)13-5-3-4-6-14(13)20/h3-11H,1-2H3,(H,22,23)

> <INCHI_KEY>
FQYJTHIYAQQJAB-UHFFFAOYSA-N

> <FORMULA>
C19H16FN3OS

> <MOLECULAR_WEIGHT>
353.413

> <EXACT_MASS>
353.099811044

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.833916768648295e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.913033999006075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(propan-2-yl)-1,3-benzothiazol-2-amine

> <ALOGPS_LOGP>
5.13

> <JCHEM_LOGP>
4.728778371333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.33750887052672

> <JCHEM_PKA_STRONGEST_BASIC>
2.992831814633723

> <JCHEM_POLAR_SURFACE_AREA>
50.95

> <JCHEM_REFRACTIVITY>
96.6669

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08352

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-[4-(2-fluorophenyl)-1,3-oxazol-5-yl]-N-(1-methylethyl)-1,3-benzothiazol-2-amine

$$$$