
 CHEMBL377500

 37 39  0  0  0  0  0  0  0  0999 V2000
    0.8287    1.6398   -0.1117 C   0  0  0  0  0
   -0.6576    1.2953   -0.0095 C   0  0  0  0  0
   -1.0231    0.1150   -0.8007 N   0  0  0  0  0
   -0.1534   -1.0511   -0.6512 C   0  0  0  0  0
    1.3231   -0.6984   -0.7841 C   0  0  0  0  0
    1.7383    0.4318    0.1698 C   0  0  0  0  0
    1.6954    0.0445    1.6637 C   0  0  0  0  0
    2.6216   -1.0684    2.0068 C   0  0  0  0  0
    3.9627   -1.0926    2.3260 C   0  0  0  0  0
    4.3841   -2.3728    2.5724 N   0  0  0  0  0
    3.3208   -3.1260    2.4170 C   0  0  0  0  0
    2.2244   -2.3812    2.0886 N   0  0  0  0  0
   -2.3707   -0.1830   -1.0949 C   0  0  0  0  0
   -2.7588   -1.3458   -1.1708 O   0  0  0  0  0
   -3.1411    0.9280   -1.3186 N   0  0  0  0  0
   -4.4851    0.8561   -1.5547 C   0  0  0  0  0
   -5.3145   -0.1421   -1.3938 N   0  0  0  0  0
   -6.5824    0.2527   -1.7729 C   0  0  0  0  0
   -6.6969    1.5600   -2.1951 C   0  0  0  0  0
   -5.1622    2.3228   -2.1162 S   0  0  0  0  0
    1.0341    2.0029   -1.1276 H   0  0  0  0  0
    1.0659    2.4655    0.5692 H   0  0  0  0  0
   -1.2379    2.1687   -0.3179 H   0  0  0  0  0
   -0.9415    1.0898    1.0292 H   0  0  0  0  0
   -0.3664   -1.5073    0.3227 H   0  0  0  0  0
   -0.4064   -1.7954   -1.4156 H   0  0  0  0  0
    1.9370   -1.5925   -0.6347 H   0  0  0  0  0
    1.5128   -0.3704   -1.8152 H   0  0  0  0  0
    2.7694    0.7191   -0.0775 H   0  0  0  0  0
    0.6801   -0.2205    1.9788 H   0  0  0  0  0
    1.9755    0.9208    2.2632 H   0  0  0  0  0
    4.6469   -0.2556    2.3912 H   0  0  0  0  0
    3.2810   -4.2010    2.5292 H   0  0  0  0  0
    1.2955   -2.7439    1.9236 H   0  0  0  0  0
   -2.6932    1.7826   -1.5936 H   0  0  0  0  0
   -7.3952   -0.4612   -1.7198 H   0  0  0  0  0
   -7.5782    2.0852   -2.5332 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 34  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL377500

>  <PubChem CID>
44408055

>  <Formula>
C13H17N5OS

>  <Molecular Weight>
291.373000

>  <IUPAC Name>
4-(1H-imidazol-5-ylmethyl)-N-(1,3-thiazol-2-yl)piperidine-1-carboxamide

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1CC2=CN=CN2)C(=O)NC3=NC=CS3

>  <Isomeric SMILES>
C1CN(CCC1CC2=CN=CN2)C(=O)NC3=NC=CS3

>  <InChI Std. ID>
InChI=1S/C13H17N5OS/c19-13(17-12-15-3-6-20-12)18-4-1-10(2-5-18)7-11-8-14-9-16-11/h3,6,8-10H,1-2,4-5,7H2,(H,14,16)(H,15,17,19)

>  <InChI Key>
ALHXFIBBKDBVMN-UHFFFAOYSA-N

