
 CHEMBL3704956

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.4989    1.4780   -1.7054 C   0  0  0  0  0
    1.3847    0.4016   -1.0546 C   0  0  0  0  0
    1.3671   -0.9616   -1.8140 C   0  0  0  0  0
    2.1284   -0.8448   -3.1491 C   0  0  0  0  0
    3.5418   -0.3117   -2.9334 C   0  0  0  0  0
    3.5502    0.9956   -2.1492 C   0  0  0  0  0
    2.7774    0.8900   -0.9115 N   0  0  0  0  0
    3.2561    1.1566    0.3754 C   0  0  0  0  0
    2.5706    1.0869    1.3956 O   0  0  0  0  0
    4.6409    1.6469    0.5596 C   0  0  0  0  0
    4.9342    2.9132    0.0135 C   0  0  0  0  0
    6.1569    3.5331    0.2709 C   0  0  0  0  0
    7.0788    2.9287    1.1179 C   0  0  0  0  0
    6.7840    1.6982    1.7050 C   0  0  0  0  0
    5.5693    1.0345    1.4204 C   0  0  0  0  0
    5.3456   -0.2335    2.0139 N   0  0  0  0  0
    4.4865   -1.1604    1.5048 N   0  0  0  0  0
    4.6056   -2.1664    2.3785 C   0  0  0  0  0
    5.5851   -1.8690    3.3211 C   0  0  0  0  0
    6.1109   -0.6683    3.0659 N   0  0  0  0  0
   -0.0030   -1.4226   -2.0989 N   0  0  0  0  0
   -0.6759   -2.0159   -1.0156 C   0  0  0  0  0
   -0.0269   -2.2872    0.1307 N   0  0  0  0  0
   -0.7214   -2.8587    1.1404 C   0  0  0  0  0
   -2.0649   -3.1962    1.0694 C   0  0  0  0  0
   -2.7302   -2.8956   -0.1155 C   0  0  0  0  0
   -2.0268   -2.3118   -1.1690 C   0  0  0  0  0
   -2.7763   -3.7884    2.2424 C   0  0  0  0  0
    0.5816    2.4250   -1.1628 H   0  0  0  0  0
   -0.5547    1.1818   -1.6954 H   0  0  0  0  0
    0.7779    1.6740   -2.7455 H   0  0  0  0  0
    0.9664    0.2339   -0.0551 H   0  0  0  0  0
    1.9152   -1.7065   -1.2198 H   0  0  0  0  0
    2.1877   -1.8299   -3.6292 H   0  0  0  0  0
    1.5878   -0.1965   -3.8492 H   0  0  0  0  0
    4.1270   -1.0601   -2.3843 H   0  0  0  0  0
    4.0333   -0.1647   -3.9007 H   0  0  0  0  0
    4.5895    1.2735   -1.9617 H   0  0  0  0  0
    3.1082    1.8010   -2.7494 H   0  0  0  0  0
    4.1942    3.4273   -0.5930 H   0  0  0  0  0
    6.3778    4.5034   -0.1684 H   0  0  0  0  0
    8.0245    3.4161    1.3370 H   0  0  0  0  0
    7.5182    1.2477    2.3728 H   0  0  0  0  0
    3.9918   -3.0505    2.2709 H   0  0  0  0  0
    5.9477   -2.4500    4.1589 H   0  0  0  0  0
   -0.0411   -2.0810   -2.8718 H   0  0  0  0  0
   -0.1389   -3.0394    2.0391 H   0  0  0  0  0
   -3.7906   -3.1017   -0.2274 H   0  0  0  0  0
   -2.5384   -2.0615   -2.0920 H   0  0  0  0  0
   -2.1151   -4.4611    2.7988 H   0  0  0  0  0
   -3.6415   -4.3772    1.9199 H   0  0  0  0  0
   -3.1210   -2.9954    2.9127 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 21  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
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
 16 17  1  0  0  0
 16 20  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
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 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
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 28 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3704956

>  <PubChem CID>
86271313

>  <Formula>
C21H24N6O

>  <Molecular Weight>
376.464000

>  <IUPAC Name>
[(2S,3R)-2-methyl-3-[(5-methylpyridin-2-yl)amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=CC=CC=C2N3N=CC=N3)NC4=NC=C(C=C4)C

>  <Isomeric SMILES>
C[C@H]1[C@@H](CCCN1C(=O)C2=CC=CC=C2N3N=CC=N3)NC4=NC=C(C=C4)C

>  <InChI Std. ID>
InChI=1S/C21H24N6O/c1-15-9-10-20(22-14-15)25-18-7-5-13-26(16(18)2)21(28)17-6-3-4-8-19(17)27-23-11-12-24-27/h3-4,6,8-12,14,16,18H,5,7,13H2,1-2H3,(H,22,25)/t16-,18+/m0/s1

>  <InChI Key>
DVLDSSYGKZEDFU-FUHWJXTLSA-N

