11167118
  -OEChem-10051720533D

 47 50  0     0  0  0  0  0  0999 V2000
    7.9196   -0.4575    1.5038 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6563    2.2119   -1.8020 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7523    2.2493    0.0751 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0831    0.6283   -1.3443 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2542   -2.3623   -0.3742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9245    2.1211    1.8573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1385   -0.2771   -0.9544 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    0.1600   -0.5449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0724   -1.4297    0.7007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6085    1.0003   -1.0219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5435    3.1574    0.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8583   -1.0774   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2503   -1.7870    0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715   -0.5234   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1985   -1.2367   -0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7253    0.0175   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9391   -2.1641   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093   -2.7150    1.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3569   -2.8912    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7470    0.7571   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0506    0.6179   -0.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9810   -0.8584    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3196   -0.2596    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2846   -0.9975    1.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -1.2428   -0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1313    1.4267   -0.8048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9409   -0.1738    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8995   -1.2194   -1.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7468    0.9230    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6626   -0.0758   -1.8385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7007    2.0871    0.8850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5955    4.3911    1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    0.3783   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6182   -0.6754   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3355    0.8514   -1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5663   -3.2846    2.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9532   -3.6068    1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5232    1.4370   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -1.4507    1.4786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781   -1.6837    2.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2833   -0.1944    1.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9820   -2.0543   -2.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3600    0.0071   -2.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1315    3.0835   -0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6144    4.7821    1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9066    5.1026    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    4.2218    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 33  1  0  0  0  0
  8 14  1  0  0  0  0
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  8 35  1  0  0  0  0
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 27 41  1  0  0  0  0
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 28 42  1  0  0  0  0
 29 31  1  0  0  0  0
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 32 46  1  0  0  0  0
 32 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06938

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNC(=O)C1=NC=CC(OC2=CC3=C(C=C2)N=C(NC2=CC(=C(Cl)C=C2)C(F)(F)F)N3)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15ClF3N5O2/c1-26-19(31)18-10-13(6-7-27-18)32-12-3-5-16-17(9-12)30-20(29-16)28-11-2-4-15(22)14(8-11)21(23,24)25/h2-10H,1H3,(H,26,31)(H2,28,29,30)

> <INCHI_KEY>
ZJLSMLDOCGOURY-UHFFFAOYSA-N

> <FORMULA>
C21H15ClF3N5O2

> <MOLECULAR_WEIGHT>
461.824

> <EXACT_MASS>
461.086637071

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7867992823505725

> <JCHEM_AVERAGE_POLARIZABILITY>
42.77488333715022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2-{[4-chloro-3-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-6-yl)oxy]-N-methylpyridine-2-carboxamide

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.608354379

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.997329018045868

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.639804080488926

> <JCHEM_PKA_STRONGEST_BASIC>
7.564438699837442

> <JCHEM_POLAR_SURFACE_AREA>
91.92999999999999

> <JCHEM_REFRACTIVITY>
111.39350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$