
 CHEMBL2013233

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.8522    0.6569   -2.3028 C   0  0  0  0  0
    3.2593    0.9497   -1.8456 C   0  0  0  0  0
    4.1712    1.6404   -2.5657 C   0  0  0  0  0
    4.0510    2.2936   -3.8808 C   0  0  0  0  0
    5.1749    2.3231   -4.7242 C   0  0  0  0  0
    5.1560    2.9832   -5.9484 C   0  0  0  0  0
    3.9961    3.6323   -6.3399 C   0  0  0  0  0
    2.8715    3.6439   -5.5222 C   0  0  0  0  0
    2.9050    2.9912   -4.2857 C   0  0  0  0  0
    3.9623    4.2719   -7.5159 F   0  0  0  0  0
    6.3121    1.7133   -4.3511 F   0  0  0  0  0
    3.5390    0.3772   -0.4605 C   0  0  0  0  0
    4.9503    0.4431   -0.0725 N   0  0  0  0  0
    5.7909   -0.6792   -0.5093 C   0  0  0  0  0
    6.1275   -1.7054    0.5763 C   0  0  0  0  0
    4.9602   -2.6053    1.0137 C   0  0  0  0  0
    4.3042   -3.3801   -0.1427 C   0  0  0  0  0
    4.1607   -4.8165    0.3426 C   0  0  0  0  0
    4.4056   -4.7336    1.8338 C   0  0  0  0  0
    5.4173   -3.6789    1.9183 N   0  0  0  0  0
    5.6169   -3.2398    3.2936 C   0  0  0  0  0
    5.3302    1.5723    0.6671 C   0  0  0  0  0
    4.5092    2.4385    0.9777 O   0  0  0  0  0
    6.7120    1.7991    1.1715 C   0  0  0  0  0
    7.8749    1.6082    0.4226 C   0  0  0  0  0
    9.1233    1.8934    0.9849 C   0  0  0  0  0
    9.2154    2.4219    2.2762 C   0  0  0  0  0
    8.0609    2.6965    2.9976 C   0  0  0  0  0
    6.8173    2.3761    2.4513 C   0  0  0  0  0
   10.4062    2.7136    2.8878 O   0  0  0  0  0
   11.4865    2.0224    2.2544 C   0  0  0  0  0
   11.4188    2.1924    0.7454 C   0  0  0  0  0
   10.2204    1.6207    0.2070 O   0  0  0  0  0
    1.5515   -0.3549   -2.0091 H   0  0  0  0  0
    1.7377    0.7015   -3.3884 H   0  0  0  0  0
    1.1543    1.3634   -1.8409 H   0  0  0  0  0
    5.1667    1.7780   -2.1449 H   0  0  0  0  0
    6.0364    2.9964   -6.5792 H   0  0  0  0  0
    1.9801    4.1743   -5.8431 H   0  0  0  0  0
    2.0332    3.0528   -3.6396 H   0  0  0  0  0
    3.2313   -0.6721   -0.4253 H   0  0  0  0  0
    2.9159    0.9043    0.2715 H   0  0  0  0  0
    6.7208   -0.2880   -0.9150 H   0  0  0  0  0
    5.3087   -1.1628   -1.3663 H   0  0  0  0  0
    6.5429   -1.1881    1.4483 H   0  0  0  0  0
    6.9306   -2.3447    0.1846 H   0  0  0  0  0
    4.1890   -1.9964    1.5049 H   0  0  0  0  0
    4.8893   -3.3632   -1.0678 H   0  0  0  0  0
    3.3142   -2.9652   -0.3626 H   0  0  0  0  0
    3.1799   -5.2386    0.1030 H   0  0  0  0  0
    4.9229   -5.4439   -0.1360 H   0  0  0  0  0
    3.4809   -4.4562    2.3554 H   0  0  0  0  0
    4.7659   -5.6868    2.2335 H   0  0  0  0  0
    6.4204   -2.4994    3.3551 H   0  0  0  0  0
    5.9248   -4.0853    3.9192 H   0  0  0  0  0
    4.7103   -2.8050    3.7286 H   0  0  0  0  0
    7.8423    1.2923   -0.6123 H   0  0  0  0  0
    8.1239    3.1499    3.9827 H   0  0  0  0  0
    5.9168    2.6005    3.0218 H   0  0  0  0  0
   12.4207    2.4417    2.6414 H   0  0  0  0  0
   11.4419    0.9653    2.5450 H   0  0  0  0  0
   12.2668    1.6845    0.2748 H   0  0  0  0  0
   11.4527    3.2506    0.4608 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 12  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 33  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 32 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2013233

>  <PubChem CID>
59052427

>  <Formula>
C26H30F2N2O3

>  <Molecular Weight>
456.534000

>  <IUPAC Name>
N-[(E)-3-(2,4-difluorophenyl)-2-methylprop-2-enyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=CC1=C(C=C(C=C1)F)F)CN(CCC2CCCN2C)C(=O)C3=CC4=C(C=C3)OCCO4

>  <Isomeric SMILES>
C/C(=C\C1=C(C=C(C=C1)F)F)/CN(CCC2CCCN2C)C(=O)C3=CC4=C(C=C3)OCCO4

>  <InChI Std. ID>
InChI=1S/C26H30F2N2O3/c1-18(14-19-5-7-21(27)16-23(19)28)17-30(11-9-22-4-3-10-29(22)2)26(31)20-6-8-24-25(15-20)33-13-12-32-24/h5-8,14-16,22H,3-4,9-13,17H2,1-2H3/b18-14+

>  <InChI Key>
CFKZMRVRBCKIHV-NBVRZTHBSA-N

