
 CHEMBL312613

 34 36  0  0  0  0  0  0  0  0999 V2000
   -1.0521   -1.5570    0.8077 C   0  0  0  0  0
   -1.2593   -0.0577    0.9905 C   0  0  0  0  0
   -0.3176    0.6364    0.1006 N   0  0  0  0  0
    0.5668   -0.4020   -0.4789 C   0  0  0  0  0
   -0.2753   -1.6892   -0.4994 C   0  0  0  0  0
   -1.1926   -1.8550   -1.6750 C   0  0  0  0  0
   -2.2307   -1.1059   -2.1907 C   0  0  0  0  0
   -2.7672   -1.7019   -3.3006 N   0  0  0  0  0
   -2.0804   -2.8078   -3.4662 C   0  0  0  0  0
   -1.1151   -2.9437   -2.5127 N   0  0  0  0  0
    1.2020    0.0379   -1.8105 C   0  0  0  0  0
    2.1550   -0.9727   -2.4082 C   0  0  0  0  0
    1.9310   -1.4791   -3.6957 C   0  0  0  0  0
    2.8190   -2.3949   -4.2637 C   0  0  0  0  0
    3.9427   -2.8097   -3.5534 C   0  0  0  0  0
    4.1814   -2.3073   -2.2763 C   0  0  0  0  0
    3.2963   -1.3897   -1.7076 C   0  0  0  0  0
   -0.4349   -1.9345    1.6329 H   0  0  0  0  0
   -1.9970   -2.1105    0.8186 H   0  0  0  0  0
   -1.0903    0.2355    2.0316 H   0  0  0  0  0
   -2.2858    0.2238    0.7327 H   0  0  0  0  0
   -0.8457    1.0788   -0.6526 H   0  0  0  0  0
    1.3735   -0.5456    0.2539 H   0  0  0  0  0
    0.3825   -2.5662   -0.4397 H   0  0  0  0  0
   -2.6247   -0.1664   -1.8249 H   0  0  0  0  0
   -2.2350   -3.5391   -4.2480 H   0  0  0  0  0
   -0.4556   -3.7069   -2.4437 H   0  0  0  0  0
    1.7638    0.9689   -1.6540 H   0  0  0  0  0
    0.4212    0.2912   -2.5388 H   0  0  0  0  0
    1.0633   -1.1557   -4.2709 H   0  0  0  0  0
    2.6403   -2.7711   -5.2684 H   0  0  0  0  0
    4.6397   -3.5138   -4.0003 H   0  0  0  0  0
    5.0659   -2.6196   -1.7265 H   0  0  0  0  0
    3.5141   -0.9917   -0.7193 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  2  0  0  0
 14 31  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL312613

>  <PubChem CID>
44461730

>  <Formula>
C14H17N3

>  <Molecular Weight>
227.311000

>  <IUPAC Name>
5-[(2R,3S)-2-benzylpyrrolidin-3-yl]-1H-imidazole

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CNC(C1C2=CN=CN2)CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN[C@@H]([C@H]1C2=CN=CN2)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C14H17N3/c1-2-4-11(5-3-1)8-13-12(6-7-16-13)14-9-15-10-17-14/h1-5,9-10,12-13,16H,6-8H2,(H,15,17)/t12-,13+/m0/s1

>  <InChI Key>
AZAIJUCKUCTDOT-QWHCGFSZSA-N

