16755766
  -OEChem-10051722363D

 48 51  0     0  0  0  0  0  0999 V2000
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    6.3615    1.9913    1.0715 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4278    3.0786    1.7336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -0.4241    0.5299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1080   -0.4410    0.5148 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3277   -2.1898   -0.2747 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0054   -2.3657   -0.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4585    4.0081   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1302   -2.3336   -0.2701 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    0.7403    1.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4346    1.7792   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9748   -1.5587    0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1103   -1.6437   -0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497    3.0049    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -1.8215   -0.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6502   -1.6741   -0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    0.1524   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8544   -0.2997   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106   -0.7144    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7186   -2.5626    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0250   -2.0794    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848   -1.4662   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625   -2.4322    0.9789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9693    1.2942   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191    3.8988   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    5.2381   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4419   -1.7416   -1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -2.6644    0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593    0.3953    1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051    1.1647    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    1.3268   -0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877    2.0978   -0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -3.1688   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.4151   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5444   -3.6342    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8591   -2.7581    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5937   -0.9892   -2.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538   -2.7235    1.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9918   -3.1380    1.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 26  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11867

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C(=O)CCN1N=C(NC2=CC=C3OC(F)(F)OC3=C2)N=C1C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F2N6O3/c1-26(2)16(28)7-10-27-17(12-5-8-22-9-6-12)24-18(25-27)23-13-3-4-14-15(11-13)30-19(20,21)29-14/h3-6,8-9,11H,7,10H2,1-2H3,(H,23,25)

> <INCHI_KEY>
IURMHZBQEYNQOH-UHFFFAOYSA-N

> <FORMULA>
C19H18F2N6O3

> <MOLECULAR_WEIGHT>
416.389

> <EXACT_MASS>
416.14084479

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15104608110769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[(2,2-difluoro-2H-1,3-benzodioxol-5-yl)amino]-5-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}-N,N-dimethylpropanamide

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
3.0117792916666675

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.40371180009067

> <JCHEM_PKA_STRONGEST_BASIC>
3.836927249644717

> <JCHEM_POLAR_SURFACE_AREA>
94.4

> <JCHEM_REFRACTIVITY>
121.74879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-5-(pyridin-4-yl)-1,2,4-triazol-1-yl}-N,N-dimethylpropanamide

> <JCHEM_VEBER_RULE>
0

$$$$