
 CHEMBL164111

 55 59  0  0  0  0  0  0  0  0999 V2000
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    5.3782   -3.3226    1.4379 N   0  0  0  0  0
    4.3109   -4.0585    1.8940 C   0  0  0  0  0
    3.6307   -3.2676    2.8197 C   0  0  0  0  0
    2.5046   -3.8173    3.4727 C   0  0  0  0  0
    2.0893   -5.1247    3.1569 C   0  0  0  0  0
    2.7779   -5.8731    2.1954 C   0  0  0  0  0
    3.9097   -5.3552    1.5590 C   0  0  0  0  0
    0.9795   -5.6942    3.8266 N   0  0  0  0  0
    0.4665   -5.3506    5.0510 C   0  0  0  0  0
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   -0.7374   -6.9922    4.3092 N   0  0  0  0  0
    0.1846   -6.7319    3.4105 C   0  0  0  0  0
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    0.2960   -2.1249   -4.9572 C   0  0  0  0  0
    1.2663   -2.2317   -3.9897 C   0  0  0  0  0
    0.7001    2.0478   -0.4121 H   0  0  0  0  0
    0.1899    0.7329    0.6182 H   0  0  0  0  0
    0.4533    0.0471   -1.7390 H   0  0  0  0  0
    1.5108   -0.8983   -0.6931 H   0  0  0  0  0
    4.0946   -0.0622   -0.6360 H   0  0  0  0  0
    4.4425    1.3093   -1.6883 H   0  0  0  0  0
    4.2010    2.0427    0.6575 H   0  0  0  0  0
    3.0369    2.7957   -0.3829 H   0  0  0  0  0
    2.7039   -0.6500    1.1582 H   0  0  0  0  0
    1.5892   -0.0096    2.3551 H   0  0  0  0  0
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    6.1433   -1.3607    1.7607 H   0  0  0  0  0
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    4.4622   -5.9510    0.8390 H   0  0  0  0  0
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    0.2832   -7.2262    2.4565 H   0  0  0  0  0
    3.2865   -1.4288   -2.3635 H   0  0  0  0  0
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    1.5435   -3.1356   -3.4660 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
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  9 10  1  0  0  0
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  9 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL164111

>  <PubChem CID>
10596566

>  <Formula>
C22H26N6O

>  <Molecular Weight>
390.491000

>  <IUPAC Name>
3-[3-[4-(furan-3-ylmethyl)piperazin-1-yl]propyl]-5-(1,2,4-triazol-4-yl)-1H-indole

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCCC2=CNC3=C2C=C(C=C3)N4C=NN=C4)CC5=COC=C5

>  <Isomeric SMILES>
C1CN(CCN1CCCC2=CNC3=C2C=C(C=C3)N4C=NN=C4)CC5=COC=C5

>  <InChI Std. ID>
InChI=1S/C22H26N6O/c1(6-26-7-9-27(10-8-26)14-18-5-11-29-15-18)2-19-13-23-22-4-3-20(12-21(19)22)28-16-24-25-17-28/h3-5,11-13,15-17,23H,1-2,6-10,14H2

>  <InChI Key>
AOICDANERLKBGY-UHFFFAOYSA-N

