Mrv1572012181514002D          

 47 48  0  0  0  0            999 V2000
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   -3.2247   -4.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054    0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    2.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2247   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -2.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -2.0959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2247   -3.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7765    0.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    1.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3668   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    3.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765    4.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    4.9165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1890    5.2185    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3640    3.7895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0813   -2.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -0.4459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5103   -2.0959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -2.9209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    4.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9161    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -5.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -6.6334    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6537   -2.5084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392   -3.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  2  0  0  0  0
 16  1  1  1  0  0  0
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 45 44  2  0  0  0  0
 16 46  1  6  0  0  0
 17 47  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT001253

> <DATABASE_NAME>
drugbank

> <SMILES>
OP(O)(O)=O.OP(O)(O)=O.[H][C@]1(C)CN(C[C@@]([H])(C)O1)C1=NC=C(C=C1)N=C(O)C1=CC=CC(=C1C)C1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26F3N3O3.2H3O4P/c1-16-14-32(15-17(2)34-16)24-12-9-20(13-30-24)31-25(33)23-6-4-5-22(18(23)3)19-7-10-21(11-8-19)35-26(27,28)29;2*1-5(2,3)4/h4-13,16-17H,14-15H2,1-3H3,(H,31,33);2*(H3,1,2,3,4)/t16-,17+;;

> <INCHI_KEY>
RWIVSVMMGFFZIJ-VWDRLOGHSA-N

> <FORMULA>
C26H32F3N3O11P2

> <MOLECULAR_WEIGHT>
681.495

> <EXACT_MASS>
681.146417347

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
49.80144388550875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboximidic acid; bis(phosphoric acid)

> <ALOGPS_LOGP>
5.54

> <JCHEM_LOGP>
7.189259598936447

> <ALOGPS_LOGS>
-5.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.314025695769552

> <JCHEM_PKA_STRONGEST_BASIC>
4.612743195679304

> <JCHEM_POLAR_SURFACE_AREA>
67.18

> <JCHEM_REFRACTIVITY>
126.09159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]pyridin-3-yl}-2-methyl-4'-(trifluoromethoxy)-[1,1'-biphenyl]-3-carboximidic acid; bis(phosphoric acid)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001253

> <NAME>
Sonidegib phosphate

> <DRUG_DRUGBANK_ID>
DB09143

> <DRUG_NAME>
Sonidegib

> <CAS_NUMBER>
1218778-77-8

> <UNII>
W421AI34UW

$$$$