317
  Mrv0541 02241213072D          

 32 35  0  0  0  0            999 V2000
    0.9015    1.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9015    2.0233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6160    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305    2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    3.2608    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    2.4358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    2.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6362    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2237    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160   -0.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0285   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035   -0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1871    0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1008   -0.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1186    0.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    1.1214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417   -0.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923   -2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7128   -2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977   -1.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8622   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0484   -3.2209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -3.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8020   -2.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2947   -3.5565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3471   -0.3787    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2769    1.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    1.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  1  0  0  0
  1 31  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2 32  1  1  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06994

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(C(F)=C1CCCC1)[C@]([H])(CC1CC1)C1=NC(=NO1)C1=CC=C(C=C1Cl)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClFN3O3S/c1-30(27,28)14-8-9-15(17(22)11-14)20-25-21(29-26-20)16(10-12-6-7-12)19(24)18(23)13-4-2-3-5-13/h8-9,11-12,16,19H,2-7,10,24H2,1H3/t16-,19-/m0/s1

> <INCHI_KEY>
XCCSSVMRGIQMGF-LPHOPBHVSA-N

> <FORMULA>
C21H25ClFN3O3S

> <MOLECULAR_WEIGHT>
453.958

> <EXACT_MASS>
453.128918283

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7819322071526588

> <JCHEM_AVERAGE_POLARIZABILITY>
46.63388292223287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-[3-(2-chloro-4-methanesulfonylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
3.6384816210000004

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.154661832818025

> <JCHEM_PKA_STRONGEST_BASIC>
7.554577572725514

> <JCHEM_POLAR_SURFACE_AREA>
99.07999999999998

> <JCHEM_REFRACTIVITY>
126.23229999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06994

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-3-{3-[2-chloro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-yl}-1-cyclopentylidene-4-cyclopropyl-1-fluorobutan-2-amine

$$$$