
 CHEMBL1084616

 49 53  0  0  0  0  0  0  0  0999 V2000
    5.2465   -1.2229    2.2787 C   0  0  0  0  0
    3.9154   -1.9607    2.3270 C   0  0  0  0  0
    3.0216   -1.4448    3.4485 C   0  0  0  0  0
    1.6437   -1.8383    2.9701 C   0  0  0  0  0
    1.7191   -1.5969    1.4735 C   0  0  0  0  0
    3.1325   -1.7582    1.0868 N   0  0  0  0  0
    3.3472   -2.8659    0.1388 C   0  0  0  0  0
    2.6936   -2.6311   -1.2369 C   0  0  0  0  0
    2.8974   -3.7766   -2.2059 C   0  0  0  0  0
    2.5218   -5.0859   -1.8760 C   0  0  0  0  0
    2.6569   -6.1347   -2.8036 C   0  0  0  0  0
    3.1572   -5.8799   -4.0965 C   0  0  0  0  0
    3.5274   -4.5802   -4.4083 C   0  0  0  0  0
    3.4017   -3.5350   -3.4859 C   0  0  0  0  0
    3.2682   -6.8407   -5.0300 N   0  0  0  0  0
    2.8786   -8.0991   -4.7024 C   0  0  0  0  0
    2.3999   -8.4472   -3.4474 C   0  0  0  0  0
    2.2895   -7.4481   -2.4869 C   0  0  0  0  0
    2.9388   -9.1276   -5.7928 C   0  0  0  0  0
    2.5400  -10.3495   -5.5540 N   0  0  0  0  0
    2.5842  -11.2314   -6.5959 C   0  0  0  0  0
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    3.0362  -10.8499   -7.8643 N   0  0  0  0  0
    3.4677   -9.5572   -8.1111 C   0  0  0  0  0
    3.4520   -8.6479   -7.1271 C   0  0  0  0  0
    5.8812   -1.6027    1.4716 H   0  0  0  0  0
    5.7891   -1.3517    3.2214 H   0  0  0  0  0
    5.1052   -0.1480    2.1192 H   0  0  0  0  0
    4.0983   -3.0299    2.5031 H   0  0  0  0  0
    3.0882   -0.3550    3.5514 H   0  0  0  0  0
    3.2631   -1.8983    4.4149 H   0  0  0  0  0
    1.4654   -2.9020    3.1699 H   0  0  0  0  0
    0.8512   -1.2580    3.4507 H   0  0  0  0  0
    1.0192   -2.2542    0.9484 H   0  0  0  0  0
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    2.9866   -3.8023    0.5821 H   0  0  0  0  0
    4.4255   -2.9924   -0.0260 H   0  0  0  0  0
    3.1003   -1.7058   -1.6652 H   0  0  0  0  0
    1.6121   -2.4779   -1.1451 H   0  0  0  0  0
    2.0992   -5.2964   -0.8955 H   0  0  0  0  0
    3.9133   -4.3666   -5.4024 H   0  0  0  0  0
    3.6897   -2.5296   -3.7867 H   0  0  0  0  0
    2.1012   -9.4657   -3.2193 H   0  0  0  0  0
    1.9054   -7.6984   -1.5010 H   0  0  0  0  0
    2.2929  -13.8549   -8.2993 H   0  0  0  0  0
    3.8029   -9.3461   -9.1173 H   0  0  0  0  0
    3.7760   -7.6244   -7.2639 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  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
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  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
  8 41  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1084616

>  <PubChem CID>
11581252

>  <Formula>
C21H22N6

>  <Molecular Weight>
358.449000

>  <IUPAC Name>
6-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-5-yl)quinoline

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCN1CCC2=CC3=C(C=C2)N=C(C=C3)C4=NC5=NC=NN5C=C4

>  <Isomeric SMILES>
C[C@@H]1CCCN1CCC2=CC3=C(C=C2)N=C(C=C3)C4=NC5=NC=NN5C=C4

>  <InChI Std. ID>
InChI=1S/C21H22N6/c1-15-3-2-10-26(15)11-8-16-4-6-18-17(13-16)5-7-19(24-18)20-9-12-27-21(25-20)22-14-23-27/h4-7,9,12-15H,2-3,8,10-11H2,1H3/t15-/m1/s1

>  <InChI Key>
AGDVFPLNDDIXBY-OAHLLOKOSA-N

