Mrv1909 12152018042D          

 41 44  0  0  0  0            999 V2000
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   -4.3490    5.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0941    5.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871    5.0203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7351    5.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0321    4.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9702    3.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    3.1080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8662    4.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    4.7606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1211    5.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3292    2.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    3.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3912    3.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9432    3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6882    2.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2403    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
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  8  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB16087

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCN(C)C1=NC(OCC(F)(F)F)=C(NC2=NC=CC(=N2)C2=CN(C)C3=C2C=CC=C3)C=C1NC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C28H31F3N8O2/c1-6-24(40)33-21-15-22(26(41-17-28(29,30)31)36-25(21)38(4)14-13-37(2)3)35-27-32-12-11-20(34-27)19-16-39(5)23-10-8-7-9-18(19)23/h6-12,15-16H,1,13-14,17H2,2-5H3,(H,33,40)(H,32,34,35)

> <INCHI_KEY>
GHKOONMJXNWOIW-UHFFFAOYSA-N

> <FORMULA>
C28H31F3N8O2

> <MOLECULAR_WEIGHT>
568.605

> <EXACT_MASS>
568.252206759

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9826958524739182

> <JCHEM_AVERAGE_POLARIZABILITY>
57.10617568784056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{[2-(dimethylamino)ethyl](methyl)amino}-5-{[4-(1-methyl-1H-indol-3-yl)pyrimidin-2-yl]amino}-6-(2,2,2-trifluoroethoxy)pyridin-3-yl)prop-2-enamide

> <ALOGPS_LOGP>
4.59

> <JCHEM_LOGP>
5.413320359333334

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.08941216412602

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.174737809778495

> <JCHEM_PKA_STRONGEST_BASIC>
8.745120329445678

> <JCHEM_POLAR_SURFACE_AREA>
100.44

> <JCHEM_REFRACTIVITY>
154.24370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.67e-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>
DB16087

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Alflutinib

$$$$