
 CHEMBL268971

 70 75  0  0  0  0  0  0  0  0999 V2000
    4.0951   -2.1982    3.2809 C   0  0  0  0  0
    2.9485   -3.1918    3.2199 C   0  0  0  0  0
    2.1239   -2.7702    2.0063 C   0  0  0  0  0
    2.4315   -1.2795    1.7806 C   0  0  0  0  0
    3.4468   -0.8905    2.8614 C   0  0  0  0  0
    2.8831   -0.9491    0.4323 N   0  0  0  0  0
    2.7210    0.3944   -0.0899 C   0  0  0  0  0
    3.3097    0.3127   -1.4877 C   0  0  0  0  0
    4.1874   -0.8295   -1.4022 N   0  0  0  0  0
    3.8773   -1.6227   -0.2940 C   0  0  0  0  0
    4.3822   -2.7043   -0.0370 O   0  0  0  0  0
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    4.9547   -2.4704   -4.7243 N   0  0  0  0  0
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    6.0821   -5.1029   -7.5415 C   0  0  0  0  0
    6.4555   -5.7323   -8.7132 N   0  0  0  0  0
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    5.2890   -7.5093  -10.1496 C   0  0  0  0  0
    1.6003   -8.9430   -9.5809 Cl  0  0  0  0  0
    7.7121   -5.5094   -9.3601 C   0  0  0  0  0
    8.8323   -5.1459   -8.5891 C   0  0  0  0  0
   10.0687   -4.9218   -9.1988 C   0  0  0  0  0
   10.1858   -5.0502  -10.5754 C   0  0  0  0  0
    9.0871   -5.3896  -11.3554 C   0  0  0  0  0
    7.8459   -5.6148  -10.7506 C   0  0  0  0  0
   11.3713   -4.8356  -11.1599 F   0  0  0  0  0
    4.5351   -2.1365    4.2808 H   0  0  0  0  0
    4.8874   -2.4776    2.5788 H   0  0  0  0  0
    2.3372   -3.1125    4.1269 H   0  0  0  0  0
    3.3006   -4.2247    3.1431 H   0  0  0  0  0
    2.3657   -3.3938    1.1409 H   0  0  0  0  0
    1.0570   -2.9237    2.2045 H   0  0  0  0  0
    1.5066   -0.7086    1.9316 H   0  0  0  0  0
    4.1848   -0.1526    2.5329 H   0  0  0  0  0
    2.9115   -0.4649    3.7200 H   0  0  0  0  0
    3.2993    1.0812    0.5382 H   0  0  0  0  0
    1.6690    0.6918   -0.0908 H   0  0  0  0  0
    2.5319    0.1059   -2.2294 H   0  0  0  0  0
    3.8643    1.2121   -1.7688 H   0  0  0  0  0
    5.7505   -1.9658   -2.1300 H   0  0  0  0  0
    5.4715   -0.4360   -2.9738 H   0  0  0  0  0
    3.3554   -1.3470   -3.9277 H   0  0  0  0  0
    3.5883   -2.8884   -3.1302 H   0  0  0  0  0
    6.1242   -3.7055   -3.4534 H   0  0  0  0  0
    6.5606   -3.7353   -5.1198 H   0  0  0  0  0
    5.5470   -5.8696   -4.5626 H   0  0  0  0  0
    4.1872   -5.0869   -3.7778 H   0  0  0  0  0
    3.2850   -5.8382   -5.7540 H   0  0  0  0  0
    2.8144   -3.7242   -7.1149 H   0  0  0  0  0
    2.4931   -3.6677   -5.3882 H   0  0  0  0  0
    4.9415   -2.5241   -6.8132 H   0  0  0  0  0
    3.6313   -1.6127   -6.1308 H   0  0  0  0  0
    6.7378   -4.3684   -7.1013 H   0  0  0  0  0
    2.3728   -7.0493   -7.6078 H   0  0  0  0  0
    3.9982   -8.9401  -11.1040 H   0  0  0  0  0
    6.1025   -7.7067  -10.8397 H   0  0  0  0  0
    8.7800   -5.0684   -7.5056 H   0  0  0  0  0
   10.9383   -4.6546   -8.6065 H   0  0  0  0  0
    9.1999   -5.4626  -12.4327 H   0  0  0  0  0
    6.9951   -5.8105  -11.3955 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
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  6 10  1  0  0  0
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  9 12  1  0  0  0
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 26 27  1  0  0  0
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 32 33  2  0  0  0
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 34 35  2  0  0  0
 34 69  1  0  0  0
 35 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL268971

>  <PubChem CID>
15006466

>  <Formula>
C29H34ClFN4O

>  <Molecular Weight>
509.066000

>  <IUPAC Name>
1-[2-[4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]piperidin-1-yl]ethyl]-3-cyclopentylimidazolidin-2-one

>  <XlogP>
5.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(C1)N2CCN(C2=O)CCN3CCC(CC3)C4=CN(C5=C4C=C(C=C5)Cl)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
C1CCC(C1)N2CCN(C2=O)CCN3CCC(CC3)C4=CN(C5=C4C=C(C=C5)Cl)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C29H34ClFN4O/c30-22-5-10-28-26(19-22)27(20-35(28)25-8-6-23(31)7-9-25)21-11-13-32(14-12-21)15-16-33-17-18-34(29(33)36)24-3-1-2-4-24/h5-10,19-21,24H,1-4,11-18H2

>  <InChI Key>
BLLJPNCXGWDQCM-UHFFFAOYSA-N

