
 CHEMBL423212

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.8212   -0.7981   -0.9950 C   0  0  0  0  0
    2.4313    0.1907   -0.0942 N   0  0  0  0  0
    3.8293   -0.1707    0.2244 C   0  0  0  0  0
    3.9693   -1.5183    0.8899 C   0  0  0  0  0
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    3.9535   -3.2371    2.4680 C   0  0  0  0  0
    4.4450   -3.8935    1.3627 C   0  0  0  0  0
    4.6041   -2.8536    0.0162 S   0  0  0  0  0
    2.2722    1.5669   -0.6393 C   0  0  0  0  0
    2.8953    1.7950   -2.0313 C   0  0  0  0  0
    2.6886    3.2376   -2.4919 C   0  0  0  0  0
    3.2265    4.2306   -1.5550 N   0  0  0  0  0
    2.5707    4.0694   -0.2447 C   0  0  0  0  0
    2.7146    2.6633    0.3534 C   0  0  0  0  0
    4.6945    4.2168   -1.4311 C   0  0  0  0  0
    5.4763    4.3711   -2.7429 C   0  0  0  0  0
    5.2165    5.7027   -3.4490 C   0  0  0  0  0
    5.8884    5.7828   -4.7889 C   0  0  0  0  0
    5.2476    5.8693   -6.0098 C   0  0  0  0  0
    6.1955    5.9295   -6.9943 N   0  0  0  0  0
    7.4543    5.8748   -6.4444 C   0  0  0  0  0
    7.2961    5.7868   -5.0628 C   0  0  0  0  0
    8.4546    5.7158   -4.2562 C   0  0  0  0  0
    9.7299    5.7139   -4.8522 C   0  0  0  0  0
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    8.7080    5.8975   -7.0622 C   0  0  0  0  0
   10.8917    5.6011   -4.0400 N   0  0  0  0  0
   10.9637    5.4606   -2.6750 C   0  0  0  0  0
   12.2142    5.3751   -2.2829 N   0  0  0  0  0
   13.0039    5.4591   -3.3979 N   0  0  0  0  0
   12.2075    5.5932   -4.4360 C   0  0  0  0  0
    0.8316   -0.4683   -1.3319 H   0  0  0  0  0
    1.6542   -1.7486   -0.4793 H   0  0  0  0  0
    2.4362   -0.9890   -1.8820 H   0  0  0  0  0
    4.2431    0.5467    0.9412 H   0  0  0  0  0
    4.4656   -0.1230   -0.6667 H   0  0  0  0  0
    3.2814   -1.1640    2.9204 H   0  0  0  0  0
    3.7952   -3.7188    3.4252 H   0  0  0  0  0
    4.7284   -4.9336    1.2806 H   0  0  0  0  0
    1.1884    1.7182   -0.7565 H   0  0  0  0  0
    2.4283    1.1360   -2.7723 H   0  0  0  0  0
    3.9641    1.5571   -2.0302 H   0  0  0  0  0
    3.1046    3.3747   -3.4956 H   0  0  0  0  0
    1.6128    3.4228   -2.6167 H   0  0  0  0  0
    2.9584    4.8125    0.4634 H   0  0  0  0  0
    1.5038    4.3040   -0.3558 H   0  0  0  0  0
    3.7547    2.5296    0.6638 H   0  0  0  0  0
    2.1086    2.5988    1.2658 H   0  0  0  0  0
    5.0453    3.2958   -0.9517 H   0  0  0  0  0
    4.9934    5.0391   -0.7679 H   0  0  0  0  0
    5.2710    3.5307   -3.4167 H   0  0  0  0  0
    6.5426    4.2889   -2.5002 H   0  0  0  0  0
    5.5713    6.5300   -2.8222 H   0  0  0  0  0
    4.1386    5.8527   -3.5846 H   0  0  0  0  0
    4.1943    5.8965   -6.2578 H   0  0  0  0  0
    6.0031    6.0005   -7.9839 H   0  0  0  0  0
    8.3150    5.6576   -3.1840 H   0  0  0  0  0
   10.8060    5.8205   -6.7479 H   0  0  0  0  0
    8.8054    5.9716   -8.1413 H   0  0  0  0  0
   10.1100    5.4209   -2.0166 H   0  0  0  0  0
   12.5403    5.6850   -5.4564 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
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 10 42  1  0  0  0
 11 12  1  0  0  0
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 29 30  1  0  0  0
 30 31  2  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL423212

>  <PubChem CID>
10717709

>  <Formula>
C24H30N6S

>  <Molecular Weight>
434.606000

>  <IUPAC Name>
N-methyl-N-(thiophen-2-ylmethyl)-1-[3-[5-(1,2,4-triazol-4-yl)-1H-indol-3-yl]propyl]piperidin-4-amine

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CC1=CC=CS1)C2CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5

>  <Isomeric SMILES>
CN(CC1=CC=CS1)C2CCN(CC2)CCCC3=CNC4=C3C=C(C=C4)N5C=NN=C5

>  <InChI Std. ID>
InChI=1S/C24H30N6S/c1-28(16-22-5-3-13-31-22)20-8-11-29(12-9-20)10-2-4-19-15-25-24-7-6-21(14-23(19)24)30-17-26-27-18-30/h3,5-7,13-15,17-18,20,25H,2,4,8-12,16H2,1H3

>  <InChI Key>
BCMVUEDKNGBXFR-UHFFFAOYSA-N

