
 CHEMBL3669026

 54 58  0  0  0  0  0  0  0  0999 V2000
    0.7100    1.2638   -1.3781 C   0  0  0  0  0
    1.8868    0.4690   -0.7923 C   0  0  0  0  0
    1.8889   -1.0435   -1.1571 C   0  0  0  0  0
    2.1727   -1.2328   -2.6598 C   0  0  0  0  0
    3.4877   -0.5633   -3.0462 C   0  0  0  0  0
    3.5390    0.8988   -2.6199 C   0  0  0  0  0
    3.1790    1.0703   -1.2063 N   0  0  0  0  0
    4.0147    1.5807   -0.2063 C   0  0  0  0  0
    3.6844    1.6684    0.9749 O   0  0  0  0  0
    5.3316    2.1489   -0.5579 C   0  0  0  0  0
    6.5144    1.8234    0.1057 C   0  0  0  0  0
    7.6813    2.5175   -0.1095 N   0  0  0  0  0
    7.6859    3.5310   -1.0017 C   0  0  0  0  0
    6.5430    3.9219   -1.6823 C   0  0  0  0  0
    5.3526    3.2445   -1.4345 C   0  0  0  0  0
    8.9897    4.2302   -1.2394 C   0  0  0  0  0
    6.5821    0.7237    1.0234 N   0  0  0  0  0
    7.5911    0.6319    1.9494 N   0  0  0  0  0
    7.3067   -0.5111    2.5717 C   0  0  0  0  0
    6.2149   -1.1263    1.9581 C   0  0  0  0  0
    5.7690   -0.3751    0.9481 N   0  0  0  0  0
    0.6499   -1.7205   -0.7720 N   0  0  0  0  0
    0.6503   -3.0653   -0.7955 C   0  0  0  0  0
    1.6731   -3.8934   -0.8238 N   0  0  0  0  0
    1.0941   -5.1168   -1.0056 C   0  0  0  0  0
    1.6620   -6.3862   -1.1659 C   0  0  0  0  0
    0.7985   -7.4725   -1.3675 C   0  0  0  0  0
   -0.5918   -7.2965   -1.3967 C   0  0  0  0  0
   -1.1733   -6.0322   -1.2330 C   0  0  0  0  0
   -0.2833   -4.9818   -1.0493 C   0  0  0  0  0
   -0.5762   -3.6560   -0.9072 O   0  0  0  0  0
    0.8106    2.3290   -1.1416 H   0  0  0  0  0
   -0.2433    0.9239   -0.9613 H   0  0  0  0  0
    0.6457    1.1800   -2.4670 H   0  0  0  0  0
    1.7861    0.5401    0.2974 H   0  0  0  0  0
    2.7216   -1.4929   -0.5953 H   0  0  0  0  0
    2.2400   -2.2964   -2.9153 H   0  0  0  0  0
    1.3503   -0.8297   -3.2630 H   0  0  0  0  0
    4.3149   -1.1040   -2.5701 H   0  0  0  0  0
    3.6361   -0.6380   -4.1293 H   0  0  0  0  0
    4.5382    1.2772   -2.8366 H   0  0  0  0  0
    2.8343    1.4926   -3.2134 H   0  0  0  0  0
    6.5660    4.7554   -2.3770 H   0  0  0  0  0
    4.4357    3.5847   -1.9102 H   0  0  0  0  0
    9.7779    3.8104   -0.6060 H   0  0  0  0  0
    8.8965    5.2955   -1.0083 H   0  0  0  0  0
    9.2942    4.1127   -2.2842 H   0  0  0  0  0
    7.9079   -0.8323    3.4115 H   0  0  0  0  0
    5.7400   -2.0703    2.1858 H   0  0  0  0  0
   -0.2176   -1.2855   -1.0612 H   0  0  0  0  0
    2.7386   -6.5136   -1.1478 H   0  0  0  0  0
    1.2183   -8.4668   -1.5068 H   0  0  0  0  0
   -1.2343   -8.1607   -1.5557 H   0  0  0  0  0
   -2.2441   -5.8764   -1.2600 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  7  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  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 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 31  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3669026

>  <PubChem CID>
86270557

>  <Formula>
C22H23N7O2

>  <Molecular Weight>
417.473000

>  <IUPAC Name>
[(2S,3R)-3-(1,3-benzoxazol-2-ylamino)-2-methylpiperidin-1-yl]-[6-methyl-2-(triazol-2-yl)pyridin-3-yl]methanone

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=C(N=C(C=C2)C)N3N=CC=N3)NC4=NC5=CC=CC=C5O4

>  <Isomeric SMILES>
C[C@H]1[C@@H](CCCN1C(=O)C2=C(N=C(C=C2)C)N3N=CC=N3)NC4=NC5=CC=CC=C5O4

>  <InChI Std. ID>
InChI=1S/C22H23N7O2/c1-14-9-10-16(20(25-14)29-23-11-12-24-29)21(30)28-13-5-7-17(15(28)2)26-22-27-18-6-3-4-8-19(18)31-22/h3-4,6,8-12,15,17H,5,7,13H2,1-2H3,(H,26,27)/t15-,17+/m0/s1

>  <InChI Key>
CGORZWTZFXBGPK-DOTOQJQBSA-N

