
 MONTELUKAST SODIUM

 77 80  0  0  0  0  0  0  0  0999 V2000
    6.7886   -2.9368    0.2000 C   0  0  0  0  0
    6.1110   -3.9642   -0.7188 C   0  0  0  0  0
    5.7863   -5.2336    0.0717 C   0  0  0  0  0
    4.9669   -3.2867   -1.4994 C   0  0  0  0  0
    5.3474   -2.6177   -2.6959 C   0  0  0  0  0
    4.4431   -1.9334   -3.5088 C   0  0  0  0  0
    3.1105   -1.8801   -3.1497 C   0  0  0  0  0
    2.6972   -2.5059   -1.9780 C   0  0  0  0  0
    3.5975   -3.2096   -1.1362 C   0  0  0  0  0
    2.9654   -3.7794    0.1182 C   0  0  0  0  0
    2.9525   -2.7717    1.2786 C   0  0  0  0  0
    2.3044   -3.3374    2.5623 C   0  0  0  0  0
    3.2262   -4.3278    3.2597 C   0  0  0  0  0
    4.2474   -3.9384    4.1397 C   0  0  0  0  0
    5.0941   -4.8873    4.7202 C   0  0  0  0  0
    4.9693   -6.2375    4.3923 C   0  0  0  0  0
    3.9858   -6.6434    3.4903 C   0  0  0  0  0
    3.1080   -5.6941    2.9527 C   0  0  0  0  0
    3.9095   -8.0132    2.9858 C   0  0  0  0  0
    3.7059   -9.1019    3.7434 C   0  0  0  0  0
    3.5697  -10.4441    3.1543 C   0  0  0  0  0
    3.7840  -10.5510    1.8202 N   0  0  0  0  0
    3.6232  -11.7418    1.2256 C   0  0  0  0  0
    3.2389  -12.8940    1.9415 C   0  0  0  0  0
    3.0660  -14.1169    1.2704 C   0  0  0  0  0
    3.2763  -14.1965   -0.1052 C   0  0  0  0  0
    3.6620  -13.0574   -0.8038 C   0  0  0  0  0
    3.8333  -11.8440   -0.1407 C   0  0  0  0  0
    3.9260  -13.1481   -2.5020 Cl  0  0  0  0  0
    3.0365  -12.7673    3.3214 C   0  0  0  0  0
    3.2052  -11.5291    3.9373 C   0  0  0  0  0
    1.7797   -1.9168    3.6097 S   0  0  0  0  0
    1.0516   -2.8074    5.0134 C   0  0  0  0  0
    0.2036   -1.8933    5.8807 C   0  0  0  0  0
   -1.1966   -1.5322    5.4179 C   0  0  0  0  0
   -1.0210   -2.5279    6.5236 C   0  0  0  0  0
    0.9674   -0.9032    6.7595 C   0  0  0  0  0
    1.4946    0.3242    6.0599 C   0  0  0  0  0
    2.7249    0.6154    6.1661 O   0  0  0  0  0
    0.7161    1.0615    5.3837 O   0  0  0  0  0
    7.1115   -4.3858   -1.6741 O   0  0  0  0  0
    2.4023    2.1434    4.6888 Na  0  0  0  0  0
    7.1685   -2.0816   -0.3713 H   0  0  0  0  0
    7.6566   -3.3767    0.7054 H   0  0  0  0  0
    6.1079   -2.5575    0.9659 H   0  0  0  0  0
    6.6982   -5.7927    0.3168 H   0  0  0  0  0
    5.1588   -5.9169   -0.5112 H   0  0  0  0  0
    5.3044   -5.0105    1.0246 H   0  0  0  0  0
    6.3901   -2.6297   -3.0140 H   0  0  0  0  0
    4.7894   -1.4480   -4.4167 H   0  0  0  0  0
    2.3941   -1.3515   -3.7714 H   0  0  0  0  0
    1.6433   -2.4378   -1.7098 H   0  0  0  0  0
    3.4152   -4.7291    0.3846 H   0  0  0  0  0
    1.9254   -4.0558   -0.1099 H   0  0  0  0  0
    2.3913   -1.8911    0.9362 H   0  0  0  0  0
    3.9700   -2.4246    1.4885 H   0  0  0  0  0
    1.3705   -3.8459    2.2909 H   0  0  0  0  0
    4.3945   -2.8891    4.3913 H   0  0  0  0  0
    5.8691   -4.5660    5.4121 H   0  0  0  0  0
    5.6657   -6.9577    4.8142 H   0  0  0  0  0
    2.3452   -6.0244    2.2482 H   0  0  0  0  0
    3.9907   -8.1010    1.9025 H   0  0  0  0  0
    3.5931   -9.0186    4.8195 H   0  0  0  0  0
    2.7646  -15.0090    1.8142 H   0  0  0  0  0
    3.1386  -15.1421   -0.6229 H   0  0  0  0  0
    4.1323  -10.9569   -0.6929 H   0  0  0  0  0
    2.7391  -13.6243    3.9203 H   0  0  0  0  0
    3.0356  -11.4234    5.0034 H   0  0  0  0  0
    1.8426   -3.2503    5.6259 H   0  0  0  0  0
    0.4381   -3.6252    4.6188 H   0  0  0  0  0
   -1.5303   -1.8912    4.4513 H   0  0  0  0  0
   -1.5757   -0.5463    5.6665 H   0  0  0  0  0
   -1.3050   -2.2228    7.5254 H   0  0  0  0  0
   -1.2493   -3.5665    6.3124 H   0  0  0  0  0
    1.8002   -1.4296    7.2416 H   0  0  0  0  0
    0.3260   -0.5413    7.5730 H   0  0  0  0  0
    7.8709   -4.7312   -1.1767 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  2 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 46  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 49  1  0  0  0
  6  7  2  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  8  9  2  0  0  0
  8 52  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 53  1  0  0  0
 10 54  1  0  0  0
 11 12  1  0  0  0
 11 55  1  0  0  0
 11 56  1  0  0  0
 12 32  1  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 58  1  0  0  0
 15 16  2  0  0  0
 15 59  1  0  0  0
 16 17  1  0  0  0
 16 60  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 61  1  0  0  0
 19 20  2  0  0  0
 19 62  1  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 21 31  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 30  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 64  1  0  0  0
 26 27  1  0  0  0
 26 65  1  0  0  0
 27 28  2  0  0  0
 27 29  1  0  0  0
 28 66  1  0  0  0
 30 31  2  0  0  0
 30 67  1  0  0  0
 31 68  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 69  1  0  0  0
 33 70  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  1  0  0  0
 35 71  1  0  0  0
 35 72  1  0  0  0
 36 73  1  0  0  0
 36 74  1  0  0  0
 37 38  1  0  0  0
 37 75  1  0  0  0
 37 76  1  0  0  0
 38 40  1  0  0  0
 38 39  2  0  0  0
 41 77  1  0  0  0
M  CHG  2  40  -1  42   1
M  END

>  <Chemical Name>
MONTELUKAST SODIUM

>  <PubChem CID>
23663996

>  <Formula>
C35H35ClNNaO3S

>  <Molecular Weight>
608.169000

>  <IUPAC Name>
sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O.[Na+]

>  <Isomeric SMILES>
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O.[Na+]

>  <InChI Std. ID>
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

