
 CHEMBL3669041

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.8550    1.0941   -1.1734 C   0  0  0  0  0
    2.0511    0.1563   -0.9316 C   0  0  0  0  0
    2.0888   -1.0605   -1.9133 C   0  0  0  0  0
    2.4032   -0.5945   -3.3490 C   0  0  0  0  0
    3.6723    0.2691   -3.3858 C   0  0  0  0  0
    3.6207    1.4163   -2.3707 C   0  0  0  0  0
    3.3411    0.8843   -1.0361 N   0  0  0  0  0
    4.4745    0.6393   -0.2187 C   0  0  0  0  0
    5.5689    1.1530   -0.4761 O   0  0  0  0  0
    4.4456   -0.3783    0.8990 C   0  0  0  0  0
    5.3511   -0.3559    1.9532 C   0  0  0  0  0
    5.5941   -1.5515    2.6568 C   0  0  0  0  0
    4.8973   -2.7166    2.3282 C   0  0  0  0  0
    3.9558   -2.6249    1.3197 C   0  0  0  0  0
    3.7390   -1.5046    0.6033 N   0  0  0  0  0
    5.1131   -3.9967    3.0667 C   0  0  0  0  0
    6.0048    0.8257    2.3543 N   0  0  0  0  0
    5.4457    2.0595    2.2095 N   0  0  0  0  0
    6.3631    2.8511    2.7677 C   0  0  0  0  0
    7.3918    2.0817    3.3114 C   0  0  0  0  0
    7.1356    0.7861    3.1234 N   0  0  0  0  0
    0.8332   -1.8276   -1.8605 N   0  0  0  0  0
    0.9382   -3.2131   -2.0484 C   0  0  0  0  0
    2.1364   -3.7933   -2.2633 N   0  0  0  0  0
    2.1902   -5.1412   -2.3824 C   0  0  0  0  0
    1.0843   -5.9636   -2.2857 C   0  0  0  0  0
   -0.1473   -5.3693   -2.0611 C   0  0  0  0  0
   -0.2207   -3.9836   -1.9377 C   0  0  0  0  0
    1.2442   -7.8320   -2.4484 Br  0  0  0  0  0
    0.9272    1.9800   -0.5338 H   0  0  0  0  0
   -0.0880    0.5897   -0.9377 H   0  0  0  0  0
    0.7868    1.4428   -2.2085 H   0  0  0  0  0
    1.9174   -0.1963    0.0945 H   0  0  0  0  0
    2.9301   -1.6875   -1.6048 H   0  0  0  0  0
    2.5422   -1.4639   -4.0038 H   0  0  0  0  0
    1.5609   -0.0310   -3.7668 H   0  0  0  0  0
    4.5377   -0.3687   -3.1632 H   0  0  0  0  0
    3.8199    0.6689   -4.3947 H   0  0  0  0  0
    4.5674    1.9665   -2.3911 H   0  0  0  0  0
    2.8402    2.1354   -2.6391 H   0  0  0  0  0
    6.3131   -1.5741    3.4733 H   0  0  0  0  0
    3.3468   -3.4749    1.0181 H   0  0  0  0  0
    4.7713   -4.8532    2.4759 H   0  0  0  0  0
    4.5634   -3.9844    4.0115 H   0  0  0  0  0
    6.1770   -4.1476    3.2700 H   0  0  0  0  0
    6.2304    3.9232    2.7611 H   0  0  0  0  0
    8.2845    2.3866    3.8390 H   0  0  0  0  0
    0.1040   -1.4444   -2.4524 H   0  0  0  0  0
    3.1856   -5.5416   -2.5553 H   0  0  0  0  0
   -1.0492   -5.9675   -1.9636 H   0  0  0  0  0
   -1.1734   -3.5042   -1.7316 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3669041

>  <PubChem CID>
90405596

>  <Formula>
C20H22BrN7O

>  <Molecular Weight>
456.348000

>  <IUPAC Name>
[(2S,3R)-3-[(5-bromopyridin-2-yl)amino]-2-methylpiperidin-1-yl]-[5-methyl-3-(triazol-2-yl)pyridin-2-yl]methanone

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=C(C=C(C=N2)C)N3N=CC=N3)NC4=NC=C(C=C4)Br

>  <Isomeric SMILES>
C[C@H]1[C@@H](CCCN1C(=O)C2=C(C=C(C=N2)C)N3N=CC=N3)NC4=NC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C20H22BrN7O/c1-13-10-17(28-24-7-8-25-28)19(23-11-13)20(29)27-9-3-4-16(14(27)2)26-18-6-5-15(21)12-22-18/h5-8,10-12,14,16H,3-4,9H2,1-2H3,(H,22,26)/t14-,16+/m0/s1

>  <InChI Key>
DWCUIOSJUIMPEX-GOEBONIOSA-N

