
 CHEMBL145712

 69 73  0  0  0  0  0  0  0  0999 V2000
    2.9385   -3.0251    3.5317 C   0  0  0  0  0
    3.7994   -2.2376    2.5885 C   0  0  0  0  0
    3.2133   -1.5648    1.5043 C   0  0  0  0  0
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    2.2459    1.3956   -1.9259 C   0  0  0  0  0
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    7.6058    2.5516   -1.6451 C   0  0  0  0  0
    7.5449    1.9034   -0.2623 C   0  0  0  0  0
    9.9233    2.0423   -2.1916 C   0  0  0  0  0
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   14.3882    1.3821   -2.0058 N   0  0  0  0  0
   13.2228    0.7824   -2.5065 C   0  0  0  0  0
   13.0300   -0.4138   -2.6589 O   0  0  0  0  0
   15.6409    0.6483   -1.8446 C   0  0  0  0  0
   16.4502    0.6350   -3.1423 C   0  0  0  0  0
   16.4771    1.1938   -0.6890 C   0  0  0  0  0
    3.4815   -3.2823    4.4473 H   0  0  0  0  0
    2.6117   -3.9534    3.0525 H   0  0  0  0  0
    2.0591   -2.4426    3.8246 H   0  0  0  0  0
    2.1347   -1.5907    1.3791 H   0  0  0  0  0
    7.0700   -1.4747    2.0220 H   0  0  0  0  0
    5.6515   -2.7353    3.5738 H   0  0  0  0  0
    5.1729    0.9310   -1.9695 H   0  0  0  0  0
    1.6264   -1.8055   -0.9296 H   0  0  0  0  0
   -0.5208   -1.3136   -2.0549 H   0  0  0  0  0
    0.8633    2.6112   -3.0614 H   0  0  0  0  0
    3.0011    2.1772   -1.8948 H   0  0  0  0  0
    7.7950    0.0122    0.6347 H   0  0  0  0  0
    7.6847   -1.3248   -1.6150 H   0  0  0  0  0
    9.1370   -0.4833   -1.1200 H   0  0  0  0  0
    8.7313   -0.0392   -3.4762 H   0  0  0  0  0
    7.0968    0.4463   -3.1832 H   0  0  0  0  0
    7.8999    3.6038   -1.5393 H   0  0  0  0  0
    6.6042    2.5919   -2.0871 H   0  0  0  0  0
    8.4875    2.1154    0.2593 H   0  0  0  0  0
    6.7611    2.3868    0.3342 H   0  0  0  0  0
   10.1505    1.5416   -1.2432 H   0  0  0  0  0
   10.0875    3.1130   -2.0114 H   0  0  0  0  0
   10.8212    2.1856   -4.1722 H   0  0  0  0  0
   10.8324    0.5480   -3.4983 H   0  0  0  0  0
   12.3605    3.3871   -1.4621 H   0  0  0  0  0
   12.6647    3.8515   -3.1657 H   0  0  0  0  0
   14.9073    3.1009   -3.0576 H   0  0  0  0  0
   14.7132    3.3404   -1.2936 H   0  0  0  0  0
   15.3772   -0.3903   -1.6101 H   0  0  0  0  0
   16.7675    1.6440   -3.4278 H   0  0  0  0  0
   15.8591    0.2280   -3.9695 H   0  0  0  0  0
   17.3496    0.0199   -3.0334 H   0  0  0  0  0
   16.8150    2.2179   -0.8807 H   0  0  0  0  0
   17.3652    0.5740   -0.5266 H   0  0  0  0  0
   15.8957    1.2025    0.2393 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
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  3 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL145712

>  <PubChem CID>
9956013

>  <Formula>
C28H35FN4O

>  <Molecular Weight>
462.613000

>  <IUPAC Name>
1-[2-[4-[3-(4-fluorophenyl)-5-methylindol-1-yl]piperidin-1-yl]ethyl]-3-propan-2-ylimidazolidin-2-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N(C=C2C3=CC=C(C=C3)F)C4CCN(CC4)CCN5CCN(C5=O)C(C)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N(C=C2C3=CC=C(C=C3)F)C4CCN(CC4)CCN5CCN(C5=O)C(C)C

>  <InChI Std. ID>
InChI=1S/C28H35FN4O/c1-20(2)32-17-16-31(28(32)34)15-14-30-12-10-24(11-13-30)33-19-26(22-5-7-23(29)8-6-22)25-18-21(3)4-9-27(25)33/h4-9,18-20,24H,10-17H2,1-3H3

>  <InChI Key>
AOVJKFZMDSJQDY-UHFFFAOYSA-N

