Mrv1572004221605212D          

 45 48  0  0  1  0            999 V2000
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2495    2.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5017    3.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7169    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4922    1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6354    0.5679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1241    1.9107    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3033   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7561    2.4410    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  2  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 14 11  2  0  0  0  0
 15 10  2  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 19 18  1  0  0  0  0
 24  6  1  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25  7  2  0  0  0  0
 25 13  1  0  0  0  0
 26 11  1  0  0  0  0
 26 12  1  0  0  0  0
 27  8  2  0  0  0  0
 27 20  1  0  0  0  0
 28 14  1  0  0  0  0
 28 21  2  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
 30  9  2  0  0  0  0
 30 25  1  0  0  0  0
 31 21  1  0  0  0  0
 31 26  2  0  0  0  0
 32 17  1  0  0  0  0
 32 27  1  0  0  0  0
 33 22  1  0  0  0  0
 34  1  1  0  0  0  0
 34  2  1  0  0  0  0
 34 30  1  0  0  0  0
 35 18  1  0  0  0  0
 35 19  1  0  0  0  0
 35 22  1  0  0  0  0
 35 23  1  0  0  0  0
 36 28  1  0  0  0  0
 37 29  2  0  0  0  0
 37 31  1  0  0  0  0
 38 33  2  0  0  0  0
 39 33  1  0  0  0  0
 40 34  1  0  0  0  0
 41 23  1  0  0  0  0
 32 41  1  1  0  0  0
 43 10  1  0  0  0  0
 44 15  1  0  0  0  0
 32 45  1  1  0  0  0
M  CHG  2  39  -1  42   1
M  END
> <DATABASE_ID>
DBSALT001043

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H]\C(=C(\[H])C1=NC2=C(C=CC(Cl)=C2)C=C1)C1=CC(=CC=C1)[C@@]([H])(CCC1=CC=CC=C1C(C)(C)O)SCC1(CC([O-])=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1

> <INCHI_KEY>
LBFBRXGCXUHRJY-HKHDRNBDSA-M

> <FORMULA>
C35H35ClNNaO3S

> <MOLECULAR_WEIGHT>
608.17

> <EXACT_MASS>
607.1923871

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
65.72085898057671

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium 2-[1-({[(1R)-1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanyl}methyl)cyclopropyl]acetate

> <ALOGPS_LOGP>
8.00

> <JCHEM_LOGP>
8.493533064849995

> <ALOGPS_LOGS>
-8.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.603668525945846

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.40060890783993

> <JCHEM_PKA_STRONGEST_BASIC>
3.1215483614005577

> <JCHEM_POLAR_SURFACE_AREA>
73.25

> <JCHEM_REFRACTIVITY>
180.341

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium montelukast(1-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001043

> <NAME>
Montelukast sodium

> <DRUG_DRUGBANK_ID>
DB00471

> <DRUG_NAME>
Montelukast

> <CAS_NUMBER>
151767-02-1

> <UNII>
U1O3J18SFL

$$$$