Mrv1909 01092020062D          

 28 29  0  0  0  0            999 V2000
   -2.0415    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    0.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414   -0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164   -0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    0.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586   -0.5971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6711    0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2586    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    0.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0415    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539   -1.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -1.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5164   -2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2789   -2.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1039   -2.7404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -1.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    1.5462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    0.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -0.5972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086    0.8316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.1171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  3 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 10 25  1  0  0  0  0
  4 23  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 26  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15609

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NCC1=C(O)C(=CC(=C1)C(C)(C)C)C1=CN=C(C(F)=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H26F4N2O/c1-19(2,3)14-7-13(11-27-20(4,5)6)17(28)15(9-14)12-8-16(22)18(26-10-12)21(23,24)25/h7-10,27-28H,11H2,1-6H3

> <INCHI_KEY>
DYULPLHABFGTOQ-UHFFFAOYSA-N

> <FORMULA>
C21H26F4N2O

> <MOLECULAR_WEIGHT>
398.446

> <EXACT_MASS>
398.198126117

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.2568969348645322

> <JCHEM_AVERAGE_POLARIZABILITY>
40.253275601903354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-tert-butyl-2-[(tert-butylamino)methyl]-6-[5-fluoro-6-(trifluoromethyl)pyridin-3-yl]phenol

> <ALOGPS_LOGP>
5.27

> <JCHEM_LOGP>
4.5139753504637214

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.873534708732583

> <JCHEM_PKA_STRONGEST_BASIC>
10.716888031693347

> <JCHEM_POLAR_SURFACE_AREA>
45.150000000000006

> <JCHEM_REFRACTIVITY>
102.55580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,9S,10S)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15609

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
JPC-3210

$$$$