
 CHEMBL376202

 61 65  0  0  0  0  0  0  0  0999 V2000
   10.8456    6.5675    2.3450 C   0  0  0  0  0
   10.2754    7.2451    1.2328 O   0  0  0  0  0
    9.2067    6.6485    0.6178 C   0  0  0  0  0
    8.9314    7.0123   -0.7088 C   0  0  0  0  0
    7.8528    6.4207   -1.3903 C   0  0  0  0  0
    7.0283    5.4807   -0.7552 C   0  0  0  0  0
    7.3012    5.1377    0.5733 C   0  0  0  0  0
    8.3763    5.7172    1.2547 C   0  0  0  0  0
    5.8501    4.8716   -1.4865 C   0  0  0  0  0
    4.5535    5.1861   -0.8651 N   0  0  0  0  0
    4.2282    6.6189   -0.8523 C   0  0  0  0  0
    3.8943    7.2008   -2.2296 C   0  0  0  0  0
    2.7913    6.4148   -2.9601 C   0  0  0  0  0
    3.0864    4.9061   -2.8898 C   0  0  0  0  0
    3.4511    4.4334   -1.4811 C   0  0  0  0  0
    1.3760    6.7700   -2.5393 C   0  0  0  0  0
    0.9718    7.5754   -1.4907 C   0  0  0  0  0
   -0.3977    7.6876   -1.5098 N   0  0  0  0  0
   -0.9165    6.9411   -2.5463 C   0  0  0  0  0
   -2.2424    6.7299   -2.9625 C   0  0  0  0  0
   -2.4672    5.9149   -4.0751 C   0  0  0  0  0
   -1.4062    5.3374   -4.7610 C   0  0  0  0  0
   -0.0893    5.5633   -4.3481 C   0  0  0  0  0
    0.1701    6.3671   -3.2152 C   0  0  0  0  0
   -1.1682    8.4433   -0.5259 C   0  0  0  0  0
   -1.2384    9.8988   -0.8788 C   0  0  0  0  0
   -0.3498   10.9055   -0.5486 C   0  0  0  0  0
   -0.7631   12.1792   -1.0358 C   0  0  0  0  0
   -1.9536   12.1059   -1.7221 C   0  0  0  0  0
   -2.5675   10.5114   -1.7737 S   0  0  0  0  0
    9.7563    8.0294   -1.4089 C   0  0  0  0  0
   10.3664    8.9682   -0.9326 O   0  0  0  0  0
    9.7887    7.8108   -2.7410 O   0  0  0  0  0
   11.7934    7.0593    2.5843 H   0  0  0  0  0
   11.0640    5.5211    2.1060 H   0  0  0  0  0
   10.1998    6.6453    3.2255 H   0  0  0  0  0
    7.6419    6.7090   -2.4177 H   0  0  0  0  0
    6.6572    4.4278    1.0904 H   0  0  0  0  0
    8.5275    5.4341    2.2920 H   0  0  0  0  0
    6.0065    3.7843   -1.4759 H   0  0  0  0  0
    5.8792    5.1667   -2.5420 H   0  0  0  0  0
    5.0373    7.2020   -0.3976 H   0  0  0  0  0
    3.3793    6.7613   -0.1732 H   0  0  0  0  0
    3.6222    8.2581   -2.1252 H   0  0  0  0  0
    4.8009    7.1890   -2.8479 H   0  0  0  0  0
    2.8505    6.7084   -4.0188 H   0  0  0  0  0
    2.2404    4.3118   -3.2506 H   0  0  0  0  0
    3.9168    4.6813   -3.5715 H   0  0  0  0  0
    2.5680    4.5098   -0.8340 H   0  0  0  0  0
    3.6970    3.3643   -1.5076 H   0  0  0  0  0
    1.5446    8.1046   -0.7413 H   0  0  0  0  0
   -3.0812    7.1869   -2.4477 H   0  0  0  0  0
   -3.4859    5.7376   -4.4111 H   0  0  0  0  0
   -1.5976    4.7089   -5.6267 H   0  0  0  0  0
    0.7284    5.1124   -4.9012 H   0  0  0  0  0
   -0.6710    8.3099    0.4427 H   0  0  0  0  0
   -2.1608    7.9895   -0.4359 H   0  0  0  0  0
    0.5588   10.7386    0.0181 H   0  0  0  0  0
   -0.2148   13.1021   -0.8907 H   0  0  0  0  0
   -2.4951   12.9128   -2.1967 H   0  0  0  0  0
   10.3778    8.5214   -3.0683 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  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 31  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 12 45  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
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 14 15  1  0  0  0
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 15 49  1  0  0  0
 15 50  1  0  0  0
 16 24  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 25  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL376202

>  <PubChem CID>
10226501

>  <Formula>
C27H28N2O3S

>  <Molecular Weight>
460.592000

>  <IUPAC Name>
2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CN2CCC(CC2)C3=CN(C4=CC=CC=C43)CC5=CC=CS5)C(=O)O

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CN2CCC(CC2)C3=CN(C4=CC=CC=C43)CC5=CC=CS5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C27H28N2O3S/c1-32-26-9-8-19(15-23(26)27(30)31)16-28-12-10-20(11-13-28)24-18-29(17-21-5-4-14-33-21)25-7-3-2-6-22(24)25/h2-9,14-15,18,20H,10-13,16-17H2,1H3,(H,30,31)

>  <InChI Key>
ZERWJGDOIKPLKM-UHFFFAOYSA-N

