
 CROMOLYN SODIUM

 50 51  0  0  0  0  0  0  0  0999 V2000
   -6.5367   -3.8754    5.5204 C   0  0  0  0  0
   -6.1303   -4.0357    6.8413 C   0  0  0  0  0
   -4.8331   -4.4568    7.1086 C   0  0  0  0  0
   -3.9278   -4.6640    6.0610 C   0  0  0  0  0
   -4.3457   -4.6094    4.7264 C   0  0  0  0  0
   -5.6586   -4.1839    4.4732 C   0  0  0  0  0
   -3.6195   -4.8704    3.5933 O   0  0  0  0  0
   -2.6256   -5.9211    3.6155 C   0  0  0  0  0
   -1.3590   -5.3661    2.9301 C   0  0  0  0  0
   -0.1390   -6.3087    3.0145 C   0  0  0  0  0
    0.5903   -6.3874    4.2481 O   0  0  0  0  0
    1.0747   -5.2597    4.8555 C   0  0  0  0  0
    1.1325   -5.3441    6.2526 C   0  0  0  0  0
    1.3597   -4.2046    7.0418 C   0  0  0  0  0
    1.5085   -2.9550    6.4454 C   0  0  0  0  0
    1.5207   -2.8742    5.0593 C   0  0  0  0  0
    1.4111   -4.0422    4.2808 C   0  0  0  0  0
    1.7073   -3.8778    2.8554 C   0  0  0  0  0
    2.2577   -4.6874    2.1359 O   0  0  0  0  0
    1.3541   -2.5824    2.3015 C   0  0  0  0  0
    1.3090   -1.5426    3.1495 C   0  0  0  0  0
    1.5805   -1.6111    4.4962 O   0  0  0  0  0
    1.0342   -0.2487    2.4797 C   0  0  0  0  0
    2.0125    0.2914    1.8372 O   0  0  0  0  0
   -0.0620   -0.1556    1.8074 O   0  0  0  0  0
   -1.6481   -5.1406    1.5212 O   0  0  0  0  0
   -2.5316   -4.7878    6.4773 C   0  0  0  0  0
   -1.6275   -4.3743    5.7681 O   0  0  0  0  0
   -2.2978   -5.3940    7.7887 C   0  0  0  0  0
   -3.2942   -5.3071    8.6794 C   0  0  0  0  0
   -4.4965   -4.6560    8.4269 O   0  0  0  0  0
   -3.0991   -5.9362   10.0774 C   0  0  0  0  0
   -2.2490   -6.8730   10.1299 O   0  0  0  0  0
   -3.8071   -5.4392   10.9981 O   0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
    1.0000    0.0000    0.0000 Na  0  0  0  0  0
   -7.5445   -3.5289    5.3053 H   0  0  0  0  0
   -6.8089   -3.8278    7.6654 H   0  0  0  0  0
   -6.0048   -4.0859    3.4473 H   0  0  0  0  0
   -3.0376   -6.7363    3.0073 H   0  0  0  0  0
   -2.4261   -6.3423    4.6010 H   0  0  0  0  0
   -1.1369   -4.3761    3.3333 H   0  0  0  0  0
    0.5455   -6.1356    2.1813 H   0  0  0  0  0
   -0.4974   -7.3272    2.8202 H   0  0  0  0  0
    0.9079   -6.2909    6.7444 H   0  0  0  0  0
    1.3279   -4.2921    8.1267 H   0  0  0  0  0
    1.5892   -2.0624    7.0584 H   0  0  0  0  0
    1.1981   -2.5582    1.2377 H   0  0  0  0  0
   -2.6192   -5.1346    1.4405 H   0  0  0  0  0
   -1.3488   -5.8638    8.0026 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 31  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 26  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 22  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 26 49  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 50  1  0  0  0
 30 31  1  0  0  0
 30 32  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
M  CHG  4  25  -1  34  -1  35   1  36   1
M  END

>  <Chemical Name>
CROMOLYN SODIUM

>  <PubChem CID>
27503

>  <Formula>
C23H14Na2O11

>  <Molecular Weight>
512.334000

>  <IUPAC Name>
disodium;5-[3-(2-carboxylato-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-].[Na+].[Na+]

>  <Isomeric SMILES>
C1=CC2=C(C(=C1)OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)[O-])O)C(=O)C=C(O2)C(=O)[O-].[Na+].[Na+]

>  <InChI Std. ID>
InChI=1S/C23H16O11.2Na/c24-11(9-31-14-3-1-5-16-20(14)12(25)7-18(33-16)22(27)28)10-32-15-4-2-6-17-21(15)13(26)8-19(34-17)23(29)30;;/h1-8,11,24H,9-10H2,(H,27,28)(H,29,30);;/q;2*+1/p-2

>  <InChI Key>
VLARUOGDXDTHEH-UHFFFAOYSA-L

