
 CHEMBL3586030

 69 75  0  0  0  0  0  0  0  0999 V2000
   -2.5282    0.3452    0.5822 C   0  0  0  0  0
   -2.2916    1.4910   -0.3910 C   0  0  0  0  0
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   10.6221   -1.3186   -1.6792 C   0  0  0  0  0
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    8.7322    0.0851   -1.3672 C   0  0  0  0  0
   11.9390   -1.6487   -1.7604 O   0  0  0  0  0
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   -3.5850    0.3348    0.8737 H   0  0  0  0  0
   -1.5624    2.2214   -0.0277 H   0  0  0  0  0
   -3.2361    2.0224   -0.5573 H   0  0  0  0  0
   -2.2045    1.3158   -2.5683 H   0  0  0  0  0
   -0.0940    0.0197   -2.6554 H   0  0  0  0  0
    0.1531    1.5668   -1.7904 H   0  0  0  0  0
   -0.5248   -2.1564   -0.7928 H   0  0  0  0  0
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    2.4008   -3.6078    1.4312 H   0  0  0  0  0
    2.7479   -4.7241    3.4503 H   0  0  0  0  0
    4.3557   -3.9961    3.6346 H   0  0  0  0  0
    4.4714   -6.4144    3.0430 H   0  0  0  0  0
    6.2980   -4.8986    2.1578 H   0  0  0  0  0
    5.3999   -4.7229    0.6331 H   0  0  0  0  0
    6.7810   -8.5184   -0.5533 H   0  0  0  0  0
    5.2012   -9.9995   -1.7687 H   0  0  0  0  0
    2.7521   -9.6870   -1.5016 H   0  0  0  0  0
    1.8822   -7.9048   -0.0082 H   0  0  0  0  0
    6.0814   -1.8256    0.0568 H   0  0  0  0  0
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    5.9558   -1.4737   -2.4729 H   0  0  0  0  0
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    8.3075    1.0621   -1.1410 H   0  0  0  0  0
   12.3479   -3.1970   -3.0744 H   0  0  0  0  0
   12.3673   -3.6325   -1.3477 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3586030

>  <PubChem CID>
122180024

>  <Formula>
C29H30N4O6

>  <Molecular Weight>
530.581000

>  <IUPAC Name>
2-(1,3-benzodioxol-5-ylmethylamino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-5-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyridine-3-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC2CN(CC1O2)C3=CN=C(C(=C3)C(=O)NCC4COC5=CC=CC=C5O4)NCC6=CC7=C(C=C6)OCO7

>  <Isomeric SMILES>
C1C[C@H]2CN(C[C@@H]1O2)C3=CN=C(C(=C3)C(=O)NC[C@H]4COC5=CC=CC=C5O4)NCC6=CC7=C(C=C6)OCO7

>  <InChI Std. ID>
InChI=1S/C29H30N4O6/c34-29(32-13-22-16-35-24-3-1-2-4-26(24)39-22)23-10-19(33-14-20-6-7-21(15-33)38-20)12-31-28(23)30-11-18-5-8-25-27(9-18)37-17-36-25/h1-5,8-10,12,20-22H,6-7,11,13-17H2,(H,30,31)(H,32,34)/t20-,21+,22-/m0/s1

>  <InChI Key>
BILKSVCFTGINAF-BDTNDASRSA-N

