
 NEDOCROMIL

 44 46  0  0  0  0  0  0  0  0999 V2000
    3.1496    0.8271   -2.7352 C   0  0  0  0  0
    2.7293    1.8107   -1.6516 C   0  0  0  0  0
    3.0619    1.3182   -0.2367 C   0  0  0  0  0
    4.5533    1.2601    0.0654 C   0  0  0  0  0
    5.2876    0.0439    0.0587 C   0  0  0  0  0
    6.6995    0.1150    0.0737 C   0  0  0  0  0
    7.3796    1.3227    0.2419 C   0  0  0  0  0
    6.6472    2.5005    0.3365 C   0  0  0  0  0
    5.2552    2.4799    0.2337 C   0  0  0  0  0
    4.5163    3.6425    0.2686 O   0  0  0  0  0
    5.1758    4.8544    0.3739 C   0  0  0  0  0
    6.5035    4.9941    0.4790 C   0  0  0  0  0
    7.3399    3.7909    0.4800 C   0  0  0  0  0
    8.5558    3.8715    0.5861 O   0  0  0  0  0
    4.3703    6.0985    0.3720 C   0  0  0  0  0
    4.7922    7.2386    0.4394 O   0  0  0  0  0
    3.0520    5.8457    0.2833 O   0  0  0  0  0
    7.4835   -1.1151   -0.1693 C   0  0  0  0  0
    8.6967   -1.1551   -0.0102 O   0  0  0  0  0
    6.7582   -2.2872   -0.6860 C   0  0  0  0  0
    5.4190   -2.2965   -0.5988 C   0  0  0  0  0
    4.6705   -1.2400   -0.0392 N   0  0  0  0  0
    3.7721   -1.5524    1.1111 C   0  0  0  0  0
    4.5128   -2.2430    2.2547 C   0  0  0  0  0
    4.6860   -3.5041   -1.1043 C   0  0  0  0  0
    3.4747   -3.6123   -1.2071 O   0  0  0  0  0
    5.4882   -4.5286   -1.4462 O   0  0  0  0  0
    2.7900    1.1679   -3.7112 H   0  0  0  0  0
    2.7302   -0.1670   -2.5493 H   0  0  0  0  0
    4.2384    0.7385   -2.7930 H   0  0  0  0  0
    1.6432    1.9508   -1.7176 H   0  0  0  0  0
    3.1844    2.7865   -1.8518 H   0  0  0  0  0
    2.5728    0.3509   -0.1077 H   0  0  0  0  0
    2.5854    1.9781    0.4999 H   0  0  0  0  0
    8.4681    1.3449    0.2674 H   0  0  0  0  0
    7.0085    5.9494    0.5616 H   0  0  0  0  0
    2.6386    6.7356    0.2920 H   0  0  0  0  0
    7.3605   -3.0974   -1.0746 H   0  0  0  0  0
    2.9483   -2.1897    0.7718 H   0  0  0  0  0
    3.3045   -0.6577    1.5337 H   0  0  0  0  0
    4.9216   -3.2114    1.9502 H   0  0  0  0  0
    3.8275   -2.4220    3.0895 H   0  0  0  0  0
    5.3391   -1.6250    2.6206 H   0  0  0  0  0
    4.8645   -5.2207   -1.7512 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  2  0  0  0
  6 18  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 37  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 44  1  0  0  0
M  END

>  <Chemical Name>
NEDOCROMIL

>  <PubChem CID>
50294

>  <Formula>
C19H17NO7

>  <Molecular Weight>
371.345000

>  <IUPAC Name>
9-ethyl-4,6-dioxo-10-propylpyrano[3,2-g]quinoline-2,8-dicarboxylic acid

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O

>  <Isomeric SMILES>
CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O

>  <InChI Std. ID>
InChI=1S/C19H17NO7/c1-3-5-9-16-10(13(21)7-12(18(23)24)20(16)4-2)6-11-14(22)8-15(19(25)26)27-17(9)11/h6-8H,3-5H2,1-2H3,(H,23,24)(H,25,26)

>  <InChI Key>
RQTOOFIXOKYGAN-UHFFFAOYSA-N

