11539025
  -OEChem-10051722343D

 60 63  0     0  0  0  0  0  0999 V2000
   -1.3189    4.9108    1.2191 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0334   -0.8683    0.2809 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631   -1.3773   -0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6207   -0.6495    0.1831 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3933    0.7784   -0.1777 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2248   -2.8807    1.1875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2191   -1.6554    0.6360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5849    0.4599   -1.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    0.4183   -0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2088   -0.8453   -0.7174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275    0.1020   -2.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283   -0.5631   -2.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9926    1.8604   -2.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7598   -1.2989    0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8401   -0.4470   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.7022    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8800   -1.8399    0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973   -2.5582    1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4797   -1.3709    0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680   -1.7529    0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1559    0.3908   -0.9219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454   -1.6685   -2.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0729    0.6265    0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -3.2623    1.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877   -2.6395    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    1.7292    0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0802    2.2251    1.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4655    2.3131   -0.5988 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2299    3.2987    2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3847    3.3869   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    3.8798    0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355    1.1352    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3223    0.7585    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2739    0.2154   -3.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    0.7603   -2.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.9363   -2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402   -1.5933   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -0.5090   -3.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105   -0.3633   -1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2516    2.6109   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9558    2.1565   -1.8961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0876    1.8955   -3.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -2.3803   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9830   -1.9948   -0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370   -1.2456    1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4296   -2.6938    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1643    0.0827   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7637    1.0536   -1.7022 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2380    0.9756    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7850   -1.0970   -2.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2724   -1.9102   -2.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923   -2.6096   -1.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7625   -4.2493    1.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087   -3.1592    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5560    1.9485   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1377    3.6826    3.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    3.8405   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11787

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)CN1C(N)=NC2=CC=C(N=C12)C1=C(NC(=N1)C(C)(C)C)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)

> <INCHI_KEY>
XPPBBJCBDOEXDN-UHFFFAOYSA-N

> <FORMULA>
C24H29FN6

> <MOLECULAR_WEIGHT>
420.536

> <EXACT_MASS>
420.243773121

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
46.75622561252744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[2-tert-butyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-3-(2,2-dimethylpropyl)-3H-imidazo[4,5-b]pyridin-2-amine

> <ALOGPS_LOGP>
5.62

> <JCHEM_LOGP>
6.043583340000001

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.831410355950585

> <JCHEM_PKA_STRONGEST_BASIC>
4.411464945230665

> <JCHEM_POLAR_SURFACE_AREA>
85.41

> <JCHEM_REFRACTIVITY>
120.69709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-tert-butyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$