25022354
  -OEChem-10051722503D

 54 55  0     1  0  0  0  0  0999 V2000
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    4.5327   -0.7559    2.3986 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -3.1233    1.4681 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8540   -1.0553   -0.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143   -0.0196    2.5617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7496    1.0804    1.0249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4259    1.3717    0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    1.7201    1.0942 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    4.0222   -1.3319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.3834    1.1989 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3892    1.9839   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9358   -1.0167    0.5836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    2.6514    0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3897    0.6841    1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    1.6063    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4644    2.5664   -0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9836    2.7268   -0.7234 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8792   -2.3329   -1.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7560    1.6222   -1.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4852   -2.6325   -1.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9006   -2.2685   -2.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -3.3762   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9616    0.3505   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -0.8571   -1.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.3848    0.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570   -0.7887    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425   -2.0309   -0.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3459   -1.9966    0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    0.3832    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8020    1.2063   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2054   -1.7237    1.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095   -1.2131    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    3.0428   -0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    3.4789    0.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207    3.5304   -0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    2.2282   -1.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143    2.7920    0.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0119    1.9127    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    1.4148   -2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    1.9800   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689   -1.7642   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696   -2.9241   -0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -3.4698   -2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6322   -1.4870   -2.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8925   -2.0062   -1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2431   -2.9707   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12625

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)OC[C@H]1N(CCNC1=O)C(=O)C[C@H](N)CC1=CC(F)=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C19H26F3N3O3/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27)/t12-,16-/m1/s1

> <INCHI_KEY>
LCDDAGSJHKEABN-MLGOLLRUSA-N

> <FORMULA>
C19H26F3N3O3

> <MOLECULAR_WEIGHT>
401.43

> <EXACT_MASS>
401.192626198

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.20995857878453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(tert-butoxy)methyl]piperazin-2-one

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.1730861423333332

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.690627090473956

> <JCHEM_PKA_STRONGEST_BASIC>
8.78491723640915

> <JCHEM_POLAR_SURFACE_AREA>
84.66

> <JCHEM_REFRACTIVITY>
97.4343

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(tert-butoxymethyl)piperazin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$