Mrv1909 01202020352D          

 36 36  0  0  0  0            999 V2000
   -1.3054   -0.0258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6546    0.5442    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.1262    0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4850    0.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001   -0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0937    0.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0915    1.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9144    2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5131    2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -0.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0932   -0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4680    0.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2976   -0.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958   -1.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005   -0.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    0.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8178    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817   -0.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -1.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -0.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4680    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0515    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2264    1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    1.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    1.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    2.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5999   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5709   -0.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -2.6318    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  5  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17  6  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  1  0  0  0  0
 20  3  2  0  0  0  0
 21  1  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 23  1  0  0  0  0
 28 27  2  0  0  0  0
 28 29  1  0  0  0  0
 30 22  1  0  0  0  0
 29 30  2  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 31  1  0  0  0  0
 34  1  2  0  0  0  0
 35  1  2  0  0  0  0
M  CHG  2   2  -1  36   1
M  END
> <DATABASE_ID>
DBSALT002013

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].CC(C)C1=CC(C(C)C)=C(CC(=O)[N-]S(=O)(=O)OC2=C(C=CC=C2C(C)C)C(C)C)C(=C1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C29H43NO4S.Na/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6;/h11-15,17-21H,16H2,1-10H3,(H,30,31);/q;+1/p-1

> <INCHI_KEY>
LENDCHCWVCXELL-UHFFFAOYSA-M

> <FORMULA>
C29H42NNaO4S

> <MOLECULAR_WEIGHT>
523.71

> <EXACT_MASS>
523.27322429

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999205890663302

> <JCHEM_AVERAGE_POLARIZABILITY>
57.98132583094983

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium {[2,6-bis(propan-2-yl)phenoxy]sulfonyl}({2-[2,4,6-tris(propan-2-yl)phenyl]acetyl})azanide

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
8.667485079666667

> <ALOGPS_LOGS>
-7.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9000666732494604

> <JCHEM_PKA_STRONGEST_BASIC>
-6.009993291608635

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
144.00790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzoxonium chloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002013

> <NAME>
Avasimibe Sodium

> <DRUG_DRUGBANK_ID>
DB06442

> <DRUG_NAME>
Avasimibe

> <CAS_NUMBER>
166518-61-2

> <UNII>
32035QP3VQ

$$$$