11656518
  -OEChem-01051815253D

 53 57  0     0  0  0  0  0  0999 V2000
    8.8838    0.6137    2.4871 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9092    1.1883    0.6644 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7609    2.6643    1.7740 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7187    4.1661   -0.3473 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5870    2.3556   -1.1671 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6761    2.7282    0.9734 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7142   -2.8707    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -0.8143   -2.2194 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5298   -0.7830   -0.0626 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0894    0.0981   -1.6652 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4816    0.7751    0.3239 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7106   -1.7986    0.8229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3863    1.5107    0.2960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9248   -1.3735   -1.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2832   -1.3428   -0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266   -0.4779   -1.2777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -1.8880   -2.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3904   -1.8510    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8337   -2.3726    0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021   -0.6229   -3.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -2.3898   -1.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    0.4144   -0.9105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5163   -0.2759    0.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1110    1.4103   -1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0446   -2.5130    1.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5246    1.0333    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7152   -0.8907    0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6569    0.0348    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2517    1.7211   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3692   -1.1964    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566    0.4537    0.4477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5595    2.1173    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0179   -3.4818    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7442    1.3654    1.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2540    2.5491    0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -3.0739    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8387    2.8175   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5529   -1.9100   -3.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -1.8390    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -1.1042   -3.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2499   -1.0704   -4.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1278    0.4513   -3.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766    0.4181   -2.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044   -2.8174   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8809   -1.0773    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    1.9535   -2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8561   -0.5158    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9218    2.5007   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -0.4229    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2622    0.1359    0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7722   -4.5188    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8924    3.5542   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1489   -3.7862    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 34  1  0  0  0  0
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  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
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  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
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  9 16  2  0  0  0  0
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 10 22  1  0  0  0  0
 10 43  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
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 29 48  1  0  0  0  0
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 36 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05984

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(NC2=CC=C(C=C2)C(F)(F)F)=NC2=CC(OC3=CC=NC(=C3)C3=NC=C(N3)C(F)(F)F)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H16F6N6O/c1-36-19-7-6-15(10-17(19)34-22(36)33-14-4-2-13(3-5-14)23(25,26)27)37-16-8-9-31-18(11-16)21-32-12-20(35-21)24(28,29)30/h2-12H,1H3,(H,32,35)(H,33,34)

> <INCHI_KEY>
YABJJWZLRMPFSI-UHFFFAOYSA-N

> <FORMULA>
C24H16F6N6O

> <MOLECULAR_WEIGHT>
518.423

> <EXACT_MASS>
518.128978137

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
46.516648566685525

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-methyl-5-({2-[5-(trifluoromethyl)-1H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1H-1,3-benzodiazol-2-amine

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
5.8578192399999995

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.958160014005674

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.282162808173254

> <JCHEM_PKA_STRONGEST_BASIC>
7.213868446911544

> <JCHEM_POLAR_SURFACE_AREA>
80.64999999999999

> <JCHEM_REFRACTIVITY>
131.4179

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-5-({2-[4-(trifluoromethyl)-3H-imidazol-2-yl]pyridin-4-yl}oxy)-N-[4-(trifluoromethyl)phenyl]-1,3-benzodiazol-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$