3082654
  -OEChem-10051721143D

 49 49  0     1  0  0  0  0  0999 V2000
    3.3095   -1.9889   -1.2782 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -3.9263   -1.1208 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -3.3490    0.3412 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -0.0516   -1.7343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1317   -2.9498    1.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    2.6422    0.6868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0204   -0.6643    0.4319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9340    0.9504   -0.7433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -1.4697   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -0.1623   -0.0537 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5806   -1.4369    0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018   -0.8102    0.2201 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9053   -0.2940   -0.5712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3092   -2.7468   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6632   -1.1362    1.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    0.0770    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -2.2750    0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049    1.5075    0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232    2.2641   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966   -2.8820   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3340    1.9061   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    2.4312    1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5226    3.2308   -1.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    3.2284   -0.6143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4150    3.7535    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442    4.1520   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842   -2.2880    0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0697   -1.7238   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938    0.0804    1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1030   -0.6387   -0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152   -0.5803   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828   -0.8816    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2531   -0.3133    1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8285    0.0485    2.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8507   -3.5875    0.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3612   -2.6881    0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2766   -2.9662   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639   -1.8431    2.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989   -1.2065    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221   -0.1223    1.8893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    0.7664   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0857    1.1950   -0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    2.1331    1.7571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    2.8490   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    4.1915   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211    3.3742   -2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2042    3.5386   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673    4.4724    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979    5.1814   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 20  1  0  0  0  0
  3 20  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  2  0  0  0  0
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 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08119

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MZNXJCZDQRNGRC-GJZGRUSLSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CC(C)C)(NC(C)=O)C(=O)N[C@@]([H])(CC1=CC=CC=C1)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1

> <INCHI_KEY>
MZNXJCZDQRNGRC-GJZGRUSLSA-N

> <FORMULA>
C18H23F3N2O3

> <MOLECULAR_WEIGHT>
372.382

> <EXACT_MASS>
372.166077227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3508026575957721e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
35.048996303225536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-4-methyl-N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]pentanamide

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.0760069760000004

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.236799684899614

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899129922573463

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7604538160747154

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
90.09240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$