Mrv1909 12152018142D          

 30 32  0  0  0  0            999 V2000
    4.1801    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.5429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -2.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -2.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0926   -2.5305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3584   -3.4373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1859   -1.7963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0399   -4.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -5.0503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -4.6321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936   -3.9610    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    0.6402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946   -0.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16153

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)C(=C\N1C=NC(=N1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)\C1=CN=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H10F6N6O/c18-16(19,20)11-1-9(2-12(3-11)17(21,22)23)15-27-8-29(28-15)6-13(14(24)30)10-4-25-7-26-5-10/h1-8H,(H2,24,30)/b13-6+

> <INCHI_KEY>
JFBAVWVBLRIWHM-AWNIVKPZSA-N

> <FORMULA>
C17H10F6N6O

> <MOLECULAR_WEIGHT>
428.298

> <EXACT_MASS>
428.082027944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
7.328679811374134e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
33.956570687834315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)prop-2-enamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.678953661666666

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.20527384665111

> <JCHEM_PKA_STRONGEST_BASIC>
1.082395779648162

> <JCHEM_POLAR_SURFACE_AREA>
99.58000000000001

> <JCHEM_REFRACTIVITY>
115.44040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16153

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Eltanexor

> <SYNONYMS>
Eltanexor

$$$$