121301508
  -OEChem-12152013173D

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    2.0932   -0.5033   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    2.2566   -0.3552 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1600    1.4545   -0.7315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7523    0.5527   -2.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0364   -1.5293    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -1.1580   -0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3112    2.9914    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -2.3008    0.0235 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.2283   -1.7435    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6411   -3.2654   -0.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263   -2.7187    1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1249    0.2728   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8327   -3.4796    0.8822 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16279

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](O)C1=NC(CN2N=C(N(C[C@H](O)C(F)(F)F)C2=O)C2=CC=C(Cl)C=C2)=NN1C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H19Cl2F3N6O3/c1-12(34)19-28-18(29-33(19)16-4-2-3-15(24)9-16)11-32-21(36)31(10-17(35)22(25,26)27)20(30-32)13-5-7-14(23)8-6-13/h2-9,12,17,34-35H,10-11H2,1H3/t12-,17-/m0/s1

> <INCHI_KEY>
AZXOTZCWQDJCLY-SJCJKPOMSA-N

> <FORMULA>
C22H19Cl2F3N6O3

> <MOLECULAR_WEIGHT>
543.33

> <EXACT_MASS>
542.0847784

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.678731574264453e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
49.504331750269245

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-1-{[1-(3-chlorophenyl)-5-[(1S)-1-hydroxyethyl]-1H-1,2,4-triazol-3-yl]methyl}-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
5.259869929000001

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.606778502184447

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.012974744310105

> <JCHEM_PKA_STRONGEST_BASIC>
0.7063313593771591

> <JCHEM_POLAR_SURFACE_AREA>
107.08000000000001

> <JCHEM_REFRACTIVITY>
126.9476

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <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

$$$$