122536283
  -OEChem-09262100003D

 45 47  0     1  0  0  0  0  0999 V2000
   -3.8703    2.3182    2.3989 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325    1.2348   -2.7955 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    2.3663   -1.3163 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0146    2.8241   -1.6832 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    2.7846   -1.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4048   -1.9820    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -2.2087    0.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4537    0.1367    0.4156 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -0.2423   -0.2969 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5233   -0.0441    1.2167 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    2.4465    0.2295 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2297    2.2563    1.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3373    1.0687    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6789    0.8400    0.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -1.2347    0.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1808   -1.8438   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0321   -1.7358    0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1347   -2.5294   -1.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -2.3134    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399   -3.1068   -1.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -2.9991   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1100   -1.1184    0.6611 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0732    0.1165    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590   -0.9860    1.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7184    1.0397    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5488    0.8167   -0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    0.3064    1.9784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1357    1.7889   -1.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098    3.2138    0.6131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0199    2.9908    0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    0.8437   -0.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    0.9669    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633    0.3420    1.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3405    0.8081   -0.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208    3.6376   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0613   -1.2290    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0224   -2.6185   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9038   -3.6400   -2.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1356   -3.4523   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5104   -1.7247    2.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446    1.9047    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3942    1.3480    2.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2960   -0.3043    2.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3442    0.0943    1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6302    0.5984    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  6 15  2  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  1  0  0  0  0
 10 44  1  0  0  0  0
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 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 40  1  0  0  0  0
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 26 28  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16735

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC(=NC(OC2=CC(=CC=C2)C(=O)N2C[C@@H](O)[C@H](F)C2)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F4N3O3/c19-13-8-25(9-14(13)26)17(27)11-2-1-3-12(6-11)28-16-5-10(7-23)4-15(24-16)18(20,21)22/h1-6,13-14,26H,7-9,23H2/t13-,14-/m1/s1

> <INCHI_KEY>
ODGXXYXJORZPHE-ZIAGYGMSSA-N

> <FORMULA>
C18H17F4N3O3

> <MOLECULAR_WEIGHT>
399.346

> <EXACT_MASS>
399.120604071

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9857582768083518

> <JCHEM_AVERAGE_POLARIZABILITY>
34.94979679464951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R)-1-(3-{[4-(aminomethyl)-6-(trifluoromethyl)pyridin-2-yl]oxy}benzoyl)-4-fluoropyrrolidin-3-ol

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.9966747176666675

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.475441026684917

> <JCHEM_PKA_STRONGEST_BASIC>
8.840218092754533

> <JCHEM_POLAR_SURFACE_AREA>
88.68

> <JCHEM_REFRACTIVITY>
91.66620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[3,5-bis(trifluoromethyl)phenyl]pyrazol-1-yl}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$