
 CHEMBL222356

 61 65  0  0  0  0  0  0  0  0999 V2000
    9.8118    7.0813    3.6875 C   0  0  0  0  0
    9.4319    7.6586    2.4428 O   0  0  0  0  0
    8.5206    6.9458    1.7099 C   0  0  0  0  0
    8.6061    6.9901    0.3084 C   0  0  0  0  0
    7.6604    6.2937   -0.4620 C   0  0  0  0  0
    6.6218    5.5700    0.1398 C   0  0  0  0  0
    6.5316    5.5541    1.5340 C   0  0  0  0  0
    7.4690    6.2404    2.3119 C   0  0  0  0  0
    5.6422    4.8098   -0.7249 C   0  0  0  0  0
    4.2399    5.2304   -0.5913 N   0  0  0  0  0
    3.9864    6.6483   -0.8872 C   0  0  0  0  0
    4.1072    7.0172   -2.3668 C   0  0  0  0  0
    3.2175    6.1478   -3.2724 C   0  0  0  0  0
    3.4779    4.6658   -2.9292 C   0  0  0  0  0
    3.3646    4.3861   -1.4206 C   0  0  0  0  0
    1.7423    6.5240   -3.2571 C   0  0  0  0  0
    0.6814    5.6592   -3.0622 C   0  0  0  0  0
   -0.4979    6.3552   -3.1148 N   0  0  0  0  0
   -0.2435    7.6787   -3.4000 C   0  0  0  0  0
    1.1494    7.8102   -3.5229 C   0  0  0  0  0
    1.6704    9.0802   -3.8674 C   0  0  0  0  0
    0.8101   10.1694   -4.0446 C   0  0  0  0  0
   -0.5560   10.0040   -3.8939 C   0  0  0  0  0
   -1.1133    8.7687   -3.5758 C   0  0  0  0  0
   -1.3670   11.0567   -4.0683 F   0  0  0  0  0
   -1.8113    5.7303   -2.9742 C   0  0  0  0  0
   -1.9511    5.0441   -1.6590 C   0  0  0  0  0
   -2.1530    3.6949   -1.4433 C   0  0  0  0  0
   -2.2180    3.4213   -0.1164 O   0  0  0  0  0
   -2.0569    4.5987    0.5378 C   0  0  0  0  0
   -1.8959    5.6275   -0.3596 C   0  0  0  0  0
    9.7004    7.7280   -0.3802 C   0  0  0  0  0
   10.7222    8.1827    0.0999 O   0  0  0  0  0
    9.4735    7.8643   -1.7050 O   0  0  0  0  0
   10.7457    7.5555    4.0048 H   0  0  0  0  0
    9.9972    6.0049    3.5985 H   0  0  0  0  0
    9.0578    7.2861    4.4537 H   0  0  0  0  0
    7.7324    6.3081   -1.5477 H   0  0  0  0  0
    5.7188    5.0160    2.0188 H   0  0  0  0  0
    7.3444    6.2285    3.3905 H   0  0  0  0  0
    5.7276    3.7546   -0.4310 H   0  0  0  0  0
    5.9778    4.8553   -1.7669 H   0  0  0  0  0
    4.6453    7.2955   -0.2967 H   0  0  0  0  0
    2.9744    6.8963   -0.5405 H   0  0  0  0  0
    3.8883    8.0820   -2.4815 H   0  0  0  0  0
    5.1521    6.8955   -2.6813 H   0  0  0  0  0
    3.5456    6.3058   -4.3098 H   0  0  0  0  0
    2.8005    4.0031   -3.4798 H   0  0  0  0  0
    4.4830    4.3959   -3.2762 H   0  0  0  0  0
    2.3315    4.5356   -1.0853 H   0  0  0  0  0
    3.5727    3.3262   -1.2293 H   0  0  0  0  0
    0.6645    4.5935   -2.8739 H   0  0  0  0  0
    2.7381    9.2231   -4.0026 H   0  0  0  0  0
    1.2055   11.1468   -4.3023 H   0  0  0  0  0
   -2.1884    8.6776   -3.4768 H   0  0  0  0  0
   -1.9076    5.0242   -3.8076 H   0  0  0  0  0
   -2.5878    6.4911   -3.0860 H   0  0  0  0  0
   -2.2578    2.8393   -2.0970 H   0  0  0  0  0
   -2.0760    4.5411    1.6172 H   0  0  0  0  0
   -1.7380    6.6684   -0.1111 H   0  0  0  0  0
   10.2614    8.3615   -2.0102 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
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 14 48  1  0  0  0
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 15 50  1  0  0  0
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 19 20  2  0  0  0
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 20 21  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 24 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL222356

>  <PubChem CID>
10139591

>  <Formula>
C27H27FN2O4

>  <Molecular Weight>
462.521000

>  <IUPAC Name>
5-[[4-[6-fluoro-1-(furan-3-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]-2-methoxybenzoic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CN2CCC(CC2)C3=CN(C4=C3C=CC(=C4)F)CC5=COC=C5)C(=O)O

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CN2CCC(CC2)C3=CN(C4=C3C=CC(=C4)F)CC5=COC=C5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H27FN2O4/c1-33-26-5-2-18(12-23(26)27(31)32)14-29-9-6-20(7-10-29)24-16-30(15-19-8-11-34-17-19)25-13-21(28)3-4-22(24)25/h2-5,8,11-13,16-17,20H,6-7,9-10,14-15H2,1H3,(H,31,32)

>  <InChI Key>
PLADVISFXRAPMA-UHFFFAOYSA-N

