
 CHEMBL3586024

 68 73  0  0  0  0  0  0  0  0999 V2000
    7.9597    0.3690   -8.5222 C   0  0  0  0  0
    7.1963   -0.7984   -7.9126 C   0  0  0  0  0
    6.2087   -0.3711   -6.8238 C   0  0  0  0  0
    6.8043    0.2211   -5.6403 N   0  0  0  0  0
    6.2600    1.2160   -4.8713 C   0  0  0  0  0
    7.1380    1.4352   -3.8290 C   0  0  0  0  0
    8.1858    0.5138   -4.0792 C   0  0  0  0  0
    7.9691   -0.2400   -5.1573 N   0  0  0  0  0
    6.9766    2.4118   -2.7637 C   0  0  0  0  0
    5.8291    3.1882   -2.6106 C   0  0  0  0  0
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    7.9774    2.6167   -1.8268 C   0  0  0  0  0
    6.8491    5.3429    0.2549 N   0  0  0  0  0
    8.0257    5.2959    1.1316 C   0  0  0  0  0
    8.1720    6.5932    1.9002 C   0  0  0  0  0
    9.4579    7.1408    2.0708 C   0  0  0  0  0
    9.5816    8.3190    2.7759 C   0  0  0  0  0
    8.4920    8.9569    3.3135 C   0  0  0  0  0
    7.2182    8.4444    3.1905 C   0  0  0  0  0
    7.0614    7.2456    2.4856 C   0  0  0  0  0
    8.8304   10.1041    3.9594 O   0  0  0  0  0
   10.2612   10.1148    3.7614 C   0  0  0  0  0
   10.7453    8.9781    3.0173 O   0  0  0  0  0
    4.4528    4.9111   -1.5005 C   0  0  0  0  0
    3.6180    4.8039   -2.3937 O   0  0  0  0  0
    4.2501    5.7176   -0.4017 N   0  0  0  0  0
    3.0010    6.4272   -0.1747 C   0  0  0  0  0
    2.6185    7.4452   -1.2613 C   0  0  0  0  0
    3.7044    8.5003   -1.4561 C   0  0  0  0  0
    3.3722    9.3841   -2.5352 O   0  0  0  0  0
    2.0571    9.7682   -2.4894 C   0  0  0  0  0
    1.6857   10.8177   -3.3265 C   0  0  0  0  0
    0.3686   11.2804   -3.3191 C   0  0  0  0  0
   -0.5739   10.6916   -2.4739 C   0  0  0  0  0
   -0.2050    9.6304   -1.6449 C   0  0  0  0  0
    1.1064    9.1570   -1.6657 C   0  0  0  0  0
    1.3963    8.0927   -0.8492 O   0  0  0  0  0
    8.6232    0.0092   -9.3139 H   0  0  0  0  0
    8.5766    0.8799   -7.7772 H   0  0  0  0  0
    7.2731    1.0993   -8.9598 H   0  0  0  0  0
    7.9105   -1.5306   -7.5165 H   0  0  0  0  0
    6.6384   -1.3048   -8.7094 H   0  0  0  0  0
    5.6456   -1.2438   -6.4726 H   0  0  0  0  0
    5.4910    0.3505   -7.2309 H   0  0  0  0  0
    5.3116    1.6626   -5.1339 H   0  0  0  0  0
    9.0945    0.3479   -3.5171 H   0  0  0  0  0
    4.9888    3.0649   -3.2918 H   0  0  0  0  0
    8.9081    2.0581   -1.8476 H   0  0  0  0  0
    6.8440    6.2228   -0.2634 H   0  0  0  0  0
    8.9441    5.1566    0.5474 H   0  0  0  0  0
    7.9348    4.4699    1.8478 H   0  0  0  0  0
   10.3414    6.6599    1.6610 H   0  0  0  0  0
    6.3683    8.9547    3.6298 H   0  0  0  0  0
    6.0659    6.8166    2.3912 H   0  0  0  0  0
   10.5343   11.0272    3.2202 H   0  0  0  0  0
   10.7503   10.1270    4.7418 H   0  0  0  0  0
    4.9116    5.6228    0.3682 H   0  0  0  0  0
    3.0861    6.9280    0.7976 H   0  0  0  0  0
    2.2029    5.6817   -0.0708 H   0  0  0  0  0
    2.4124    6.9316   -2.2079 H   0  0  0  0  0
    3.8481    9.1044   -0.5505 H   0  0  0  0  0
    4.6648    8.0399   -1.7096 H   0  0  0  0  0
    2.4222   11.2787   -3.9782 H   0  0  0  0  0
    0.0794   12.1014   -3.9698 H   0  0  0  0  0
   -1.5983   11.0546   -2.4661 H   0  0  0  0  0
   -0.9410    9.1637   -0.9970 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
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  9 14  1  0  0  0
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 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3586024

>  <PubChem CID>
122180018

>  <Formula>
C29H29N5O5

>  <Molecular Weight>
527.581000

>  <IUPAC Name>
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-5-(1-propylpyrazol-4-yl)pyridine-3-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCN1C=C(C=N1)C2=CC(=C(N=C2)NCC3=CC4=C(C=C3)OCO4)C(=O)NCC5COC6=CC=CC=C6O5

>  <Isomeric SMILES>
CCCN1C=C(C=N1)C2=CC(=C(N=C2)NCC3=CC4=C(C=C3)OCO4)C(=O)NCC5COC6=CC=CC=C6O5

>  <InChI Std. ID>
InChI=1S/C29H29N5O5/c1-2-9-34-16-21(14-33-34)20-11-23(29(35)32-15-22-17-36-24-5-3-4-6-26(24)39-22)28(31-13-20)30-12-19-7-8-25-27(10-19)38-18-37-25/h3-8,10-11,13-14,16,22H,2,9,12,15,17-18H2,1H3,(H,30,31)(H,32,35)

>  <InChI Key>
QEJIJSKOYQRYLB-UHFFFAOYSA-N

