6102761
  -OEChem-10051721243D

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    0.6455   -0.1056    0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3832   -1.5062   -1.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5310    2.7452    1.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293    0.0480   -0.1148 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0774    1.6321   -0.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2856   -1.0373   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2543    0.7780   -0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5922   -0.1615   -1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0281    0.9103    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -0.9743   -1.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1472    0.0975    1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08608

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(C)CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@]([H])(C)CN1C(=O)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1

> <INCHI_KEY>
IWFSHKKFDSWNLZ-BWACUDIHSA-N

> <FORMULA>
C18H20F3N3O3

> <MOLECULAR_WEIGHT>
383.3649

> <EXACT_MASS>
383.145676136

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0028381935049056504

> <JCHEM_AVERAGE_POLARIZABILITY>
36.07117405643286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.817068760666668

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.545722306593756

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0630144501328231

> <JCHEM_POLAR_SURFACE_AREA>
84.64000000000001

> <JCHEM_REFRACTIVITY>
91.42120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$