Mrv1718009111814072D          

 35 38  0  0  0  0            999 V2000
    4.0969    3.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    3.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454   -2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296   -2.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426   -0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1612    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3240    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8598   -1.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282   -1.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454    0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6839    2.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8069    2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0060    0.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618    1.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -1.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110   -0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -0.1724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9159    3.2773    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6978    1.0429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4185    2.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254   -0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046   -0.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9770   -2.7223    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.1900   -1.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2784   -3.4902    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  6  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19  2  1  0  0  0  0
 20  3  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 21  1  0  0  0  0
 24 13  1  0  0  0  0
 26 15  1  0  0  0  0
 27 19  1  0  0  0  0
 28 20  1  0  0  0  0
 29 11  1  0  0  0  0
 29 23  2  0  0  0  0
 30 12  1  0  0  0  0
 30 25  2  0  0  0  0
 31 16  1  0  0  0  0
 31 25  1  0  0  0  0
 32 22  2  0  0  0  0
 32 25  1  0  0  0  0
 33 24  1  0  0  0  0
 34 24  2  0  0  0  0
M  CHG  2  33  -1  35   1
M  END
> <DATABASE_ID>
DBSALT002432

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[O-]C(=O)C1=CC=C(NC2=NC=C3CN=C(C4=C(C=CC(Cl)=C4)C3=N2)C2=C(F)C=CC=C2F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H15ClF2N4O2.Na/c26-15-6-9-17-18(10-15)23(21-19(27)2-1-3-20(21)28)29-11-14-12-30-25(32-22(14)17)31-16-7-4-13(5-8-16)24(33)34;/h1-10,12H,11H2,(H,33,34)(H,30,31,32);/q;+1/p-1

> <INCHI_KEY>
CPUPAOAXNTYRQJ-UHFFFAOYSA-M

> <FORMULA>
C25H14ClF2N4NaO2

> <MOLECULAR_WEIGHT>
498.85

> <EXACT_MASS>
498.067104

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
46.338231425344084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoate

> <JCHEM_LOGP>
6.071789032481487

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.474916501802124

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.589428558088863

> <JCHEM_PKA_STRONGEST_BASIC>
2.729426781327565

> <JCHEM_POLAR_SURFACE_AREA>
90.30000000000001

> <JCHEM_REFRACTIVITY>
135.3335

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
sodium 4-{[13-chloro-10-(2,6-difluorophenyl)-3,5,9-triazatricyclo[9.4.0.0^{2,7}]pentadeca-1(11),2,4,6,9,12,14-heptaen-4-yl]amino}benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002432

> <NAME>
MLN8054 sodium

> <DRUG_DRUGBANK_ID>
DB13061

> <DRUG_NAME>
MLN8054

> <CAS_NUMBER>
869366-15-4

> <UNII>
931G05H22J

$$$$