
 CHEMBL1092105

 52 54  0  0  0  0  0  0  0  0999 V2000
    4.5526   -1.8591    0.1824 C   0  0  0  0  0
    4.3533   -0.8498   -0.9407 C   0  0  0  0  0
    3.7225    0.4188   -0.5119 N   0  0  0  0  0
    3.3895    1.1955   -1.7158 C   0  0  0  0  0
    2.8427    2.5920   -1.4305 C   0  0  0  0  0
    3.6656    3.4066   -0.4268 C   0  0  0  0  0
    4.0544    2.5382    0.7773 C   0  0  0  0  0
    4.6091    1.1686    0.3901 C   0  0  0  0  0
    4.7755    4.2400   -0.9716 N   0  0  0  0  0
    5.8140    3.6000   -1.7083 C   0  0  0  0  0
    5.6229    3.2726   -3.0527 C   0  0  0  0  0
    6.6204    2.5931   -3.7584 C   0  0  0  0  0
    7.8174    2.2631   -3.1250 C   0  0  0  0  0
    8.0400    2.6344   -1.8012 C   0  0  0  0  0
    7.0451    3.3173   -1.0983 C   0  0  0  0  0
    9.0258    1.3898   -3.9821 Cl  0  0  0  0  0
    5.0618    5.4217   -0.2589 C   0  0  0  0  0
    4.5243    5.7269    0.8021 O   0  0  0  0  0
    5.9565    6.2537   -0.8967 N   0  0  0  0  0
    6.2545    7.5775   -0.3983 C   0  0  0  0  0
    5.3716    8.6382   -1.0154 C   0  0  0  0  0
    3.9917    8.6633   -0.7487 C   0  0  0  0  0
    3.1776    9.6575   -1.2932 C   0  0  0  0  0
    3.7414   10.6365   -2.0997 C   0  0  0  0  0
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    5.9186    9.6372   -1.8374 C   0  0  0  0  0
    2.9633   11.5980   -2.6136 F   0  0  0  0  0
    4.9493   -2.7934   -0.2298 H   0  0  0  0  0
    3.6052   -2.0863    0.6804 H   0  0  0  0  0
    5.2681   -1.5069    0.9308 H   0  0  0  0  0
    3.7137   -1.3309   -1.6919 H   0  0  0  0  0
    5.3195   -0.6569   -1.4267 H   0  0  0  0  0
    2.6187    0.6552   -2.2809 H   0  0  0  0  0
    4.2562    1.2526   -2.3764 H   0  0  0  0  0
    2.7029    3.1475   -2.3645 H   0  0  0  0  0
    1.8361    2.4642   -1.0068 H   0  0  0  0  0
    2.9530    4.1489   -0.0373 H   0  0  0  0  0
    4.7724    3.0557    1.4240 H   0  0  0  0  0
    3.1542    2.3765    1.3869 H   0  0  0  0  0
    5.6060    1.2738   -0.0463 H   0  0  0  0  0
    4.7360    0.6092    1.3241 H   0  0  0  0  0
    4.6965    3.5307   -3.5581 H   0  0  0  0  0
    6.4524    2.3144   -4.7954 H   0  0  0  0  0
    8.9748    2.3841   -1.3066 H   0  0  0  0  0
    7.2190    3.5847   -0.0580 H   0  0  0  0  0
    6.0833    6.0908   -1.8844 H   0  0  0  0  0
    7.3051    7.7695   -0.6440 H   0  0  0  0  0
    6.1623    7.6089    0.6930 H   0  0  0  0  0
    3.5434    7.9104   -0.1026 H   0  0  0  0  0
    2.1129    9.6763   -1.0843 H   0  0  0  0  0
    5.5216   11.4176   -3.0025 H   0  0  0  0  0
    6.9844    9.6533   -2.0545 H   0  0  0  0  0
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  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1092105

>  <PubChem CID>
46884462

>  <Formula>
C21H25ClFN3O

>  <Molecular Weight>
389.899000

>  <IUPAC Name>
1-(4-chlorophenyl)-1-(1-ethylpiperidin-4-yl)-3-[(4-fluorophenyl)methyl]urea

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1CCC(CC1)N(C2=CC=C(C=C2)Cl)C(=O)NCC3=CC=C(C=C3)F

>  <Isomeric SMILES>
CCN1CCC(CC1)N(C2=CC=C(C=C2)Cl)C(=O)NCC3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C21H25ClFN3O/c1-2-25-13-11-20(12-14-25)26(19-9-5-17(22)6-10-19)21(27)24-15-16-3-7-18(23)8-4-16/h3-10,20H,2,11-15H2,1H3,(H,24,27)

>  <InChI Key>
AJQVFVAJQHQUGW-UHFFFAOYSA-N

