Mrv1909 05201914392D          

 27 29  0  0  1  0            999 V2000
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   -1.7224    0.0470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.3349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0542   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8242   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7292   -3.9521    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6430   -4.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3104   -5.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -5.7424    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255   -5.9249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7953   -4.5900    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -3.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517   -2.6464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392   -1.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7042   -0.6674    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB14977

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC1=NN2C(CN3C[C@@H](CC(F)(F)Cl)CC3=O)=C(N=C2S1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1

> <INCHI_KEY>
DCXFIOLWWRXEQH-SSDOTTSWSA-N

> <FORMULA>
C14H14ClF5N4O2S

> <MOLECULAR_WEIGHT>
432.79

> <EXACT_MASS>
432.0446154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25087565586144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-(2-chloro-2,2-difluoroethyl)-1-{[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}pyrrolidin-2-one

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.517024016666667

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.18726186089023567

> <JCHEM_POLAR_SURFACE_AREA>
59.730000000000004

> <JCHEM_REFRACTIVITY>
108.38230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14977

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Padsevonil

> <SYNONYMS>
Padsevonil

$$$$