46883536
  -OEChem-10051722363D

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   -5.9437   -1.0346   -2.2533 F   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1632   -2.2261    1.0891 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122    2.1568    1.4250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    2.1827   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6078   -2.2143    0.6223 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4949   -0.0078    0.1287 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7330   -0.6114    2.8158 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6950   -0.9958   -1.0205 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2217   -2.2812    0.8118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -0.7682    0.5967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8736   -0.3992   -0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.6534   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0492   -1.3594   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -0.3517    2.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.8872   -0.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1215    2.1905    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2397   -0.9737   -0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534   -1.6734    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -0.3164   -1.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6424    2.7856   -1.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9433    1.9712    1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -1.8887    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -0.5315   -1.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -1.3177   -0.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9848    3.1618   -1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    2.3471    1.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    2.9424    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -1.5387   -0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8003   -1.4385   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4824   -1.8467    0.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2199    0.6196   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5890   -0.4195   -1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -1.6224   -1.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0113   -0.0437   -1.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3591   -1.3738    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402   -2.3791   -0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2399    0.2824   -2.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    2.9650   -1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5527    1.5056    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170   -0.3872    3.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8909   -1.0222    2.4263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126   -2.5062    1.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240   -0.0751   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3777    3.6228   -2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    2.1676    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   -1.2690   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB11893

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)[C@@H](CCC(F)(F)F)N(CC1=CC=C(C=C1F)C1=NOC=N1)S(=O)(=O)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClF4N4O4S/c21-14-3-5-15(6-4-14)34(31,32)29(17(18(26)30)7-8-20(23,24)25)10-13-2-1-12(9-16(13)22)19-27-11-33-28-19/h1-6,9,11,17H,7-8,10H2,(H2,26,30)/t17-/m1/s1

> <INCHI_KEY>
XEAOPVUAMONVLA-QGZVFWFLSA-N

> <FORMULA>
C20H17ClF4N4O4S

> <MOLECULAR_WEIGHT>
520.88

> <EXACT_MASS>
520.0595166

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
44.95564593416717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-5,5,5-trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.9640398283333336

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.024325338584848

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3972131627802336

> <JCHEM_POLAR_SURFACE_AREA>
119.39

> <JCHEM_REFRACTIVITY>
125.97930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-5,5,5-trifluoro-2-(N-{[2-fluoro-4-(1,2,4-oxadiazol-3-yl)phenyl]methyl}4-chlorobenzenesulfonamido)pentanamide

> <JCHEM_VEBER_RULE>
0

$$$$