
 JTE 907

 58 61  0  0  0  0  0  0  0  0999 V2000
    6.5561   -0.5515    4.0842 C   0  0  0  0  0
    5.7859   -0.3022    2.7985 C   0  0  0  0  0
    6.0461    1.0997    2.2423 C   0  0  0  0  0
    5.2831    1.3074    0.9332 C   0  0  0  0  0
    5.5240    2.6745    0.2895 C   0  0  0  0  0
    6.9177    2.8249    0.0271 O   0  0  0  0  0
    7.3637    4.0314   -0.4629 C   0  0  0  0  0
    6.6606    4.9220   -1.2966 C   0  0  0  0  0
    7.3043    6.0825   -1.7579 C   0  0  0  0  0
    8.6311    6.3588   -1.4174 C   0  0  0  0  0
    9.3334    5.4836   -0.5946 C   0  0  0  0  0
    8.7006    4.3283   -0.1271 C   0  0  0  0  0
    9.4250    3.4658    0.7146 N   0  0  0  0  0
   10.7106    3.6963    1.1330 C   0  0  0  0  0
   11.2801    2.9113    1.8899 O   0  0  0  0  0
   11.3769    4.9397    0.6408 C   0  0  0  0  0
   10.7092    5.7632   -0.1896 C   0  0  0  0  0
   12.7529    5.3670    1.0477 C   0  0  0  0  0
   13.2432    6.4207    0.6457 O   0  0  0  0  0
   13.4082    4.5306    1.9115 N   0  0  0  0  0
   14.7138    4.8336    2.4428 C   0  0  0  0  0
   15.8110    4.1839    1.6399 C   0  0  0  0  0
   16.3542    4.8464    0.5254 C   0  0  0  0  0
   17.3652    4.2226   -0.1742 C   0  0  0  0  0
   17.8354    2.9820    0.1852 C   0  0  0  0  0
   17.3178    2.2929    1.2601 C   0  0  0  0  0
   16.2918    2.9013    1.9908 C   0  0  0  0  0
   18.8346    2.5489   -0.6296 O   0  0  0  0  0
   18.9394    3.6614   -1.5423 C   0  0  0  0  0
   18.0083    4.7260   -1.2617 O   0  0  0  0  0
    5.3595    4.6399   -1.6135 O   0  0  0  0  0
    4.8300    5.2224   -2.7988 C   0  0  0  0  0
    6.3597   -1.5640    4.4515 H   0  0  0  0  0
    6.2588    0.1570    4.8635 H   0  0  0  0  0
    7.6341   -0.4535    3.9210 H   0  0  0  0  0
    4.7145   -0.4351    2.9882 H   0  0  0  0  0
    6.0781   -1.0553    2.0569 H   0  0  0  0  0
    7.1217    1.2290    2.0763 H   0  0  0  0  0
    5.7363    1.8545    2.9746 H   0  0  0  0  0
    4.2077    1.1811    1.1074 H   0  0  0  0  0
    5.5923    0.5300    0.2230 H   0  0  0  0  0
    5.1702    3.4746    0.9503 H   0  0  0  0  0
    4.9530    2.6692   -0.6425 H   0  0  0  0  0
    6.7906    6.8058   -2.3842 H   0  0  0  0  0
    9.0991    7.2660   -1.7929 H   0  0  0  0  0
    8.9588    2.6296    1.0480 H   0  0  0  0  0
   11.1647    6.6768   -0.5628 H   0  0  0  0  0
   12.9663    3.6507    2.1743 H   0  0  0  0  0
   14.7380    4.4735    3.4775 H   0  0  0  0  0
   14.8665    5.9186    2.4816 H   0  0  0  0  0
   15.9924    5.8237    0.2196 H   0  0  0  0  0
   17.6951    1.3131    1.5289 H   0  0  0  0  0
   15.8661    2.3749    2.8428 H   0  0  0  0  0
   19.9579    4.0633   -1.4885 H   0  0  0  0  0
   18.7596    3.2973   -2.5604 H   0  0  0  0  0
    3.8634    4.7493   -2.9975 H   0  0  0  0  0
    5.4788    5.0334   -3.6605 H   0  0  0  0  0
    4.6494    6.2935   -2.6644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 17  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 47  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 27  1  0  0  0
 22 23  2  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 30  1  0  0  0
 24 25  2  0  0  0
 25 28  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 31 32  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
JTE 907

>  <PubChem CID>
9867770

>  <Formula>
C24H26N2O6

>  <Molecular Weight>
438.480000

>  <IUPAC Name>
N-(1,3-benzodioxol-5-ylmethyl)-7-methoxy-2-oxo-8-pentoxy-1H-quinoline-3-carboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)OC

>  <Isomeric SMILES>
CCCCCOC1=C(C=CC2=C1NC(=O)C(=C2)C(=O)NCC3=CC4=C(C=C3)OCO4)OC

>  <InChI Std. ID>
InChI=1S/C24H26N2O6/c1-3-4-5-10-30-22-19(29-2)9-7-16-12-17(24(28)26-21(16)22)23(27)25-13-15-6-8-18-20(11-15)32-14-31-18/h6-9,11-12H,3-5,10,13-14H2,1-2H3,(H,25,27)(H,26,28)

>  <InChI Key>
GRAJFFFXJYFVOC-UHFFFAOYSA-N

