10253143
  -OEChem-10051722373D

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   -4.6039   -0.9151   -1.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9036    1.4671    0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    0.3995   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036    0.4402   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191   -0.6970    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231   -0.6075   -0.8584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386   -1.7446    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0906   -1.6999   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11903

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C1=NC(NC2=C(Cl)C=C(Cl)C=C2)=NC=C1C(=O)NCC1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)

> <INCHI_KEY>
TWQYWUXBZHPIIV-UHFFFAOYSA-N

> <FORMULA>
C18H17Cl2F3N4O2

> <MOLECULAR_WEIGHT>
449.26

> <EXACT_MASS>
448.0680657

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
41.01915385568737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,4-dichlorophenyl)amino]-N-[(oxan-4-yl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.136338618333333

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.485729174323101

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.775892228566622

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2035417063359541

> <JCHEM_POLAR_SURFACE_AREA>
76.14

> <JCHEM_REFRACTIVITY>
103.63439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2,4-dichlorophenyl)amino]-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$