
 CHEMBL93923

 67 72  0  0  0  0  0  0  0  0999 V2000
    1.2584    0.4851    1.0716 C   0  0  0  0  0
    2.5781    0.4797    0.4894 N   0  0  0  0  0
    3.1462    1.4607   -0.2626 C   0  0  0  0  0
    4.4100    1.0115   -0.5634 C   0  0  0  0  0
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    3.3776   -0.5811    0.6827 N   0  0  0  0  0
    5.6675   -1.1796    0.0365 C   0  0  0  0  0
    5.4642   -2.5620    0.1515 C   0  0  0  0  0
    6.5533   -3.4644    0.1266 C   0  0  0  0  0
    7.8573   -2.9567    0.0426 C   0  0  0  0  0
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    8.7311   -4.0471    0.0786 N   0  0  0  0  0
    7.9704   -5.2034    0.1170 C   0  0  0  0  0
    6.6275   -4.8929    0.1211 C   0  0  0  0  0
    5.4437   -5.8367    0.0924 C   0  0  0  0  0
    5.5825   -6.9614   -0.9484 C   0  0  0  0  0
    6.2427   -8.2281   -0.4036 C   0  0  0  0  0
    5.6508   -8.7171    0.8504 N   0  0  0  0  0
    5.7573   -7.6578    1.8688 C   0  0  0  0  0
    5.0592   -6.3518    1.4869 C   0  0  0  0  0
    4.2613   -9.2003    0.7000 C   0  0  0  0  0
    4.1131  -10.4449   -0.2005 C   0  0  0  0  0
    2.7305  -10.8626   -0.3700 N   0  0  0  0  0
    1.9873  -11.5860    0.6367 C   0  0  0  0  0
    0.6292  -11.7964   -0.0263 C   0  0  0  0  0
    0.5999  -10.7958   -1.0566 N   0  0  0  0  0
    1.8722  -10.3090   -1.3172 C   0  0  0  0  0
    2.1559   -9.5397   -2.2164 O   0  0  0  0  0
   10.1624   -4.0359    0.0609 C   0  0  0  0  0
   10.8608   -5.1270   -0.4876 C   0  0  0  0  0
   12.2576   -5.1242   -0.5278 C   0  0  0  0  0
   12.9563   -4.0416   -0.0129 C   0  0  0  0  0
   12.2851   -2.9656    0.5543 C   0  0  0  0  0
   10.8873   -2.9635    0.5989 C   0  0  0  0  0
   14.2948   -4.0376   -0.0556 F   0  0  0  0  0
    0.7402    1.4058    0.7910 H   0  0  0  0  0
    1.3620    0.4323    2.1582 H   0  0  0  0  0
    0.7097   -0.3814    0.6944 H   0  0  0  0  0
    2.6234    2.3717   -0.5162 H   0  0  0  0  0
    5.1509    1.5287   -1.1558 H   0  0  0  0  0
    4.4506   -2.9468    0.2381 H   0  0  0  0  0
    9.0591   -1.1586   -0.2842 H   0  0  0  0  0
    7.1565    0.3626   -0.2248 H   0  0  0  0  0
    8.4503   -6.1688    0.1660 H   0  0  0  0  0
    4.5959   -5.2288   -0.2542 H   0  0  0  0  0
    6.1381   -6.6118   -1.8285 H   0  0  0  0  0
    4.5812   -7.2207   -1.3164 H   0  0  0  0  0
    6.2309   -9.0080   -1.1717 H   0  0  0  0  0
    7.3093   -8.0466   -0.2311 H   0  0  0  0  0
    5.3563   -8.0208    2.8244 H   0  0  0  0  0
    6.8192   -7.4590    2.0624 H   0  0  0  0  0
    3.9738   -6.5129    1.5115 H   0  0  0  0  0
    5.2631   -5.5935    2.2533 H   0  0  0  0  0
    3.5923   -8.4135    0.3348 H   0  0  0  0  0
    3.8850   -9.4759    1.6940 H   0  0  0  0  0
    4.6776  -11.2918    0.2053 H   0  0  0  0  0
    4.4957  -10.2329   -1.2039 H   0  0  0  0  0
    1.8965  -10.9571    1.5278 H   0  0  0  0  0
    2.4852  -12.5259    0.8893 H   0  0  0  0  0
    0.5646  -12.7780   -0.5077 H   0  0  0  0  0
   -0.2114  -11.6664    0.6590 H   0  0  0  0  0
   -0.1412  -10.6422   -1.7265 H   0  0  0  0  0
   10.3420   -5.9741   -0.9303 H   0  0  0  0  0
   12.8007   -5.9557   -0.9650 H   0  0  0  0  0
   12.8541   -2.1389    0.9700 H   0  0  0  0  0
   10.3975   -2.1397    1.1079 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 15  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
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 13 14  1  0  0  0
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 15 16  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
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 22 23  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 24  1  0  0  0
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 24 28  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
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 27 28  1  0  0  0
 27 63  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL93923

>  <PubChem CID>
11049209

>  <Formula>
C28H31FN6O

>  <Molecular Weight>
486.595000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C=CC(=N1)C2=CC3=C(C=C2)N(C=C3C4CCN(CC4)CCN5CCNC5=O)C6=CC=C(C=C6)F

>  <Isomeric SMILES>
CN1C=CC(=N1)C2=CC3=C(C=C2)N(C=C3C4CCN(CC4)CCN5CCNC5=O)C6=CC=C(C=C6)F

>  <InChI Std. ID>
InChI=1S/C28H31FN6O/c1-32-12-10-26(31-32)21-2-7-27-24(18-21)25(19-35(27)23-5-3-22(29)4-6-23)20-8-13-33(14-9-20)16-17-34-15-11-30-28(34)36/h2-7,10,12,18-20H,8-9,11,13-17H2,1H3,(H,30,36)

>  <InChI Key>
DVICNJMXCZEIQX-UHFFFAOYSA-N

