
 CHEMBL1210209

 72 75  0  0  0  0  0  0  0  0999 V2000
    4.0722   -1.3594   -2.9479 C   0  0  0  0  0
    4.5792   -0.2162   -2.0896 C   0  0  0  0  0
    3.8920   -0.2301   -0.8294 O   0  0  0  0  0
    4.4349    0.6135    0.1200 C   0  0  0  0  0
    4.8768    1.8886   -0.2503 C   0  0  0  0  0
    5.4966    2.7379    0.6661 C   0  0  0  0  0
    5.5754    2.3378    2.0002 C   0  0  0  0  0
    5.0547    1.1021    2.4193 C   0  0  0  0  0
    4.4939    0.1918    1.4734 C   0  0  0  0  0
    4.0247   -1.1662    1.8826 C   0  0  0  0  0
    3.1767   -1.3545    2.9924 C   0  0  0  0  0
    2.7719   -2.6321    3.3954 C   0  0  0  0  0
    3.1880   -3.7412    2.6742 C   0  0  0  0  0
    4.0084   -3.5979    1.5657 C   0  0  0  0  0
    4.4321   -2.3209    1.1831 C   0  0  0  0  0
    2.7961   -4.9646    3.0543 F   0  0  0  0  0
    5.0906    0.6900    3.7324 O   0  0  0  0  0
    5.4621    1.6068    4.7620 C   0  0  0  0  0
    4.3335    2.5664    5.1094 C   0  0  0  0  0
    6.1196    4.0330    0.1913 C   0  0  0  0  0
    7.5765    3.9440   -0.0364 N   0  0  0  0  0
    7.9890    2.9172   -1.0056 C   0  0  0  0  0
    7.5473    3.2070   -2.4386 C   0  0  0  0  0
    7.9802    4.5969   -2.9133 C   0  0  0  0  0
    7.7506    5.6794   -1.8513 C   0  0  0  0  0
    8.1409    5.2401   -0.4372 C   0  0  0  0  0
    9.3576    4.6017   -3.3964 N   0  0  0  0  0
    9.6602    4.1426   -4.6673 C   0  0  0  0  0
    8.8212    3.6526   -5.4191 O   0  0  0  0  0
   11.0654    4.2689   -5.1176 C   0  0  0  0  0
   11.4804    3.5424   -6.2257 C   0  0  0  0  0
   12.7210    3.6261   -6.7729 N   0  0  0  0  0
   13.6061    4.4685   -6.2064 C   0  0  0  0  0
   13.2696    5.2311   -5.0884 C   0  0  0  0  0
   11.9872    5.1410   -4.5431 C   0  0  0  0  0
   14.8909    4.6319   -6.7471 N   0  0  0  0  0
   15.1137    3.9327   -8.0014 C   0  0  0  0  0
    4.5781   -1.3626   -3.9187 H   0  0  0  0  0
    2.9948   -1.2633   -3.1158 H   0  0  0  0  0
    4.2416   -2.3221   -2.4570 H   0  0  0  0  0
    4.3773    0.7155   -2.6283 H   0  0  0  0  0
    5.6602   -0.3289   -1.9369 H   0  0  0  0  0
    4.7639    2.2322   -1.2722 H   0  0  0  0  0
    6.0608    3.0163    2.6932 H   0  0  0  0  0
    2.8335   -0.4969    3.5673 H   0  0  0  0  0
    2.1390   -2.7627    4.2667 H   0  0  0  0  0
    4.3199   -4.4747    1.0082 H   0  0  0  0  0
    5.0921   -2.2321    0.3232 H   0  0  0  0  0
    6.3984    2.1253    4.5322 H   0  0  0  0  0
    5.6747    1.0009    5.6503 H   0  0  0  0  0
    4.0076    3.1487    4.2426 H   0  0  0  0  0
    4.6484    3.2618    5.8934 H   0  0  0  0  0
    3.4579    2.0140    5.4662 H   0  0  0  0  0
    5.9228    4.7921    0.9605 H   0  0  0  0  0
    5.5836    4.3769   -0.7014 H   0  0  0  0  0
    7.6426    1.9236   -0.7009 H   0  0  0  0  0
    9.0844    2.8390   -0.9797 H   0  0  0  0  0
    7.9396    2.4246   -3.0991 H   0  0  0  0  0
    6.4566    3.1418   -2.5087 H   0  0  0  0  0
    7.3611    4.8568   -3.7821 H   0  0  0  0  0
    8.3017    6.5914   -2.1117 H   0  0  0  0  0
    6.6887    5.9543   -1.8566 H   0  0  0  0  0
    9.2351    5.1791   -0.3702 H   0  0  0  0  0
    7.8518    6.0156    0.2829 H   0  0  0  0  0
   10.1034    4.7628   -2.7323 H   0  0  0  0  0
   10.8083    2.8537   -6.7325 H   0  0  0  0  0
   13.9882    5.9309   -4.6743 H   0  0  0  0  0
   11.7230    5.7913   -3.7164 H   0  0  0  0  0
   15.5805    4.3912   -6.0414 H   0  0  0  0  0
   14.9695    2.8516   -7.9043 H   0  0  0  0  0
   16.1467    4.1019   -8.3224 H   0  0  0  0  0
   14.4605    4.3243   -8.7893 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
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  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
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  6  7  2  0  0  0
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 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 66  1  0  0  0
 32 33  2  0  0  0
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 37 71  1  0  0  0
 37 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1210209

>  <PubChem CID>
49862961

>  <Formula>
C29H35FN4O3

>  <Molecular Weight>
506.622000

>  <IUPAC Name>
N-[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-(methylamino)pyridine-3-carboxamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC1=CC(=CC(=C1C2=CC=C(C=C2)F)OCC)CN3CCC(CC3)NC(=O)C4=CN=C(C=C4)NC

>  <Isomeric SMILES>
CCOC1=CC(=CC(=C1C2=CC=C(C=C2)F)OCC)CN3CCC(CC3)NC(=O)C4=CN=C(C=C4)NC

>  <InChI Std. ID>
InChI=1S/C29H35FN4O3/c1-4-36-25-16-20(17-26(37-5-2)28(25)21-6-9-23(30)10-7-21)19-34-14-12-24(13-15-34)33-29(35)22-8-11-27(31-3)32-18-22/h6-11,16-18,24H,4-5,12-15,19H2,1-3H3,(H,31,32)(H,33,35)

>  <InChI Key>
AKCGOXREZJOGPS-UHFFFAOYSA-N

