9887755
  -OEChem-12152013133D

 45 47  0     1  0  0  0  0  0999 V2000
    4.1316   -1.2610   -2.0987 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882   -1.7653   -0.9900 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0784    5.0095   -0.9934 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.0701    1.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465   -1.2075    0.3678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2110   -2.4771    1.2308 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    1.5311    0.0855 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8155   -0.9086    0.7915 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6613   -1.9677    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267   -2.1434   -0.7571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8766   -2.2464   -1.1960 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0027   -1.2103    0.5342 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1139   -0.1724    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361   -0.7187    1.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4948   -0.6055    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    1.2360    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    0.4554    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6072   -0.1661    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122    2.3130    1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5730   -1.4189   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0119    1.3783   -0.7773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8664   -0.5617    0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0162    3.5989    0.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8323   -1.8146   -1.2249 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3078    2.6643   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9789   -1.3861   -0.5563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    3.7745   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8883   -1.0087    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7962   -1.7666   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0589   -3.1091   -0.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6928   -2.8795    0.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6864   -1.6405   -0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1217   -3.2034   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -1.4131   -0.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800   -0.1087    1.9262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2874   -2.3197    2.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -3.1098    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    0.4620    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    2.1939    1.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7197   -1.7551   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    0.5445   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7594   -0.2310    1.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    4.4638    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -2.4507   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333    2.8017   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7 17  3  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
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 19 23  1  0  0  0  0
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 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16134

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](C(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1)C(=O)N1C[C@@H](F)C[C@H]1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H18F3N3O/c21-14-5-1-12(2-6-14)18(13-3-7-15(22)8-4-13)19(25)20(27)26-11-16(23)9-17(26)10-24/h1-8,16-19H,9,11,25H2/t16-,17-,19-/m0/s1

> <INCHI_KEY>
URRAHSMDPCMOTH-LNLFQRSKSA-N

> <FORMULA>
C20H18F3N3O

> <MOLECULAR_WEIGHT>
373.379

> <EXACT_MASS>
373.140196701

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9034733779324486

> <JCHEM_AVERAGE_POLARIZABILITY>
34.92441423467804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-1-[(2S)-2-amino-3,3-bis(4-fluorophenyl)propanoyl]-4-fluoropyrrolidine-2-carbonitrile

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.399285332666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.688180338749888

> <JCHEM_PKA_STRONGEST_BASIC>
7.971268251600261

> <JCHEM_POLAR_SURFACE_AREA>
70.12

> <JCHEM_REFRACTIVITY>
93.7073

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$