Mrv1909 12072117592D          

 29 33  0  0  1  0            999 V2000
   -2.2557    2.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409    1.7344    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5409    0.9099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2557    0.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5959    1.6320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    0.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    1.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    0.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -0.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -0.7437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263   -1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5409   -0.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2557   -0.3314    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6869   -2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4966   -2.9715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9090   -2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3555   -1.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4172   -0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704   -1.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -2.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6733    0.0956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    2.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8263    2.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    1.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  1  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  0  0  0  0
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 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 23 26  1  0  0  0  0
 21 17  1  0  0  0  0
  2 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14974

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@H]1C2CCC(CC2)[C@@H]1NC1=NC(=NC=C1F)C1=CNC2=NC=C(F)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F2N5O2/c21-11-5-12-13(7-24-17(12)23-6-11)18-25-8-14(22)19(27-18)26-16-10-3-1-9(2-4-10)15(16)20(28)29/h5-10,15-16H,1-4H2,(H,23,24)(H,28,29)(H,25,26,27)/t9?,10?,15-,16-/m0/s1

> <INCHI_KEY>
JGPXDNKSIXAZEQ-SBBZOCNPSA-N

> <FORMULA>
C20H19F2N5O2

> <MOLECULAR_WEIGHT>
399.402

> <EXACT_MASS>
399.150681198

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9981931894944587

> <JCHEM_AVERAGE_POLARIZABILITY>
38.462884132633924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-[(5-fluoro-2-{5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylic acid

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.2682365589859406

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.743024952368758

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.203674676720803

> <JCHEM_PKA_STRONGEST_BASIC>
2.5705705915035337

> <JCHEM_POLAR_SURFACE_AREA>
103.79

> <JCHEM_REFRACTIVITY>
112.27379999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
formic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14974

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pimodivir

> <SYNONYMS>
JNJ-63623872; Pimodivir

$$$$