72106
  -OEChem-10051722073D

 48 50  0     0  0  0  0  0  0999 V2000
    7.1699    1.2698    0.9677 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    0.4700    2.3402 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173   -0.7518    0.6935 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2343    1.6665   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -0.9247    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.6351    0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    0.2263    0.4938 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    0.1574   -0.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -2.1384   -0.9655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1605   -0.4515    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286    1.4284   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662   -0.6771    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2912    0.5139    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903    2.3496    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -0.0067    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -0.4733    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309   -1.5212   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -1.2056   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    0.8310   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -2.8403    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    0.3573    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    1.0260    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    1.9800   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    2.1717   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    2.6488   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -3.8289   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312    0.5167    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -3.4291   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888   -0.8115   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2150   -1.3158    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206    2.0173   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924    1.1552   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -1.0209   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.5818    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2586    0.0288    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2518    0.8253    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067    2.7238    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0007    3.2169   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    0.8694   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337    0.2899    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    0.7162   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -3.1420    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.5272    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    2.3627   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    2.7064   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    3.5407   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -4.8791   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -4.1611   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
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  6 16  2  0  0  0  0
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 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09285

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=CC(NC2=C(C=CC=N2)C(=O)OCCN2CCOCC2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)

> <INCHI_KEY>
LDXSPUSKBDTEKA-UHFFFAOYSA-N

> <FORMULA>
C19H20F3N3O3

> <MOLECULAR_WEIGHT>
395.382

> <EXACT_MASS>
395.145676005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.37298024790089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(morpholin-4-yl)ethyl 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
4.771426210666666

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.21466849592668

> <JCHEM_PKA_STRONGEST_BASIC>
5.855734359311145

> <JCHEM_POLAR_SURFACE_AREA>
63.69

> <JCHEM_REFRACTIVITY>
97.79339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
morniflumate

> <JCHEM_VEBER_RULE>
0

$$$$