315
  Mrv0541 02241213072D          

 36 39  0  0  0  0            999 V2000
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    0.6378   -1.3687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6378   -2.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -2.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -2.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523   -0.9562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7911   -1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -3.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -3.5982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6580   -2.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811   -4.3519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5056   -0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9181   -0.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3306   -0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0767   -0.1312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7441    0.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.1383    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3358    1.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5908    0.3537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    1.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2795    2.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1234    3.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6385    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    2.6457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    3.8081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9138    4.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7614    4.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    3.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4290   -0.6643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321   -1.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780   -4.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0659    1.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  5  3  2  0  0  0  0
  2  6  1  1  0  0  0
  1  7  1  1  0  0  0
  8  9  1  0  0  0  0
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  9 34  1  1  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 13  7  1  0  0  0  0
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 18 21  1  1  0  0  0
 18 36  1  6  0  0  0
 20 19  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 27 26  1  0  0  0  0
 28 30  2  0  0  0  0
 28 29  2  0  0  0  0
 31 28  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)[C@]1([H])N[C@]([H])(NO1)C1=CC=C(C=C1F)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>
InChIKey=PTAHVQJZNFGPHN-MQPLHJKPSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.042077236473155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
458.179932504

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28F2N4O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-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_MASS>
458.523

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.66943985186153

> <JCHEM_PKA_STRONGEST_BASIC>
8.370792558250002

> <JCHEM_POLAR_SURFACE_AREA>
113.75999999999999

> <JCHEM_REFRACTIVITY>
119.30719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-2-amino-4-cyclopropyl-3-[(3R,5R)-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

$$$$