Mrv1718003251823012D          

 36 39  0  0  0  0            999 V2000
   -2.4045   -4.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9129   -2.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1828    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    3.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    3.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -0.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0078    3.9187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7334   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0623   -1.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    0.5866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8828   -1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    1.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7267   -0.8178    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1664    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    1.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4927    4.5861    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3677   -0.9902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    1.8241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   -0.6462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1392   -0.1033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    2.6491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3098    1.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153   -4.1680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -3.4969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5872    0.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0690   -3.8325    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8226    3.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953    0.9991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808    2.2366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -1.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8583   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
 11  2  1  0  0  0  0
 11  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13  4  1  0  0  0  0
 13  9  2  0  0  0  0
 14  5  1  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 15 17  1  0  0  0  0
 18 14  1  1  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  1  6  0  0  0
 22 16  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  0  0  0  0
 26  7  1  0  0  0  0
 26 10  1  0  0  0  0
 26 20  1  0  0  0  0
 27 20  2  0  0  0  0
 30 19  1  0  0  0  0
 30 25  1  0  0  0  0
 31  1  1  0  0  0  0
 31 13  1  0  0  0  0
 31 28  2  0  0  0  0
 31 29  2  0  0  0  0
 12 32  1  1  0  0  0
 15 33  1  1  0  0  0
 17 34  1  1  0  0  0
 18 35  1  6  0  0  0
 36 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06993

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(C(=O)N1CC[C@]([H])(F)C1)[C@]([H])(CC1CC1)C1([H])N[C@]([H])(NO1)C1=C(F)C=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28F2N4O4S/c1-31(28,29)13-4-5-14(16(22)9-13)18-24-19(30-25-18)15(8-11-2-3-11)17(23)20(27)26-7-6-12(21)10-26/h4-5,9,11-12,15,17-19,24-25H,2-3,6-8,10,23H2,1H3/t12-,15-,17-,18+,19?/m0/s1

> <INCHI_KEY>
PTAHVQJZNFGPHN-WFWWEWPISA-N

> <FORMULA>
C20H28F2N4O4S

> <MOLECULAR_WEIGHT>
458.523

> <EXACT_MASS>
458.179932504

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
44.859113785630434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-amino-4-cyclopropyl-3-[(3R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
0.723894232666667

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.16943985531979

> <JCHEM_PKA_STRONGEST_BASIC>
8.070786901438094

> <JCHEM_POLAR_SURFACE_AREA>
113.76

> <JCHEM_REFRACTIVITY>
119.30719999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-amino-4-cyclopropyl-3-[(3R)-3-(2-fluoro-4-methanesulfonylphenyl)-1,2,4-oxadiazolidin-5-yl]-1-[(3S)-3-fluoropyrrolidin-1-yl]butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06993

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S)-4-cyclopropyl-3-{(3R,5R)-3-[2-fluoro-4-(methylsulfonyl)phenyl]-1,2,4-oxadiazolidin-5-yl}-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-amine

$$$$