
 CHEMBL58549

 47 49  0  0  0  0  0  0  0  0999 V2000
   -1.3525   -0.1693    1.8670 C   0  0  0  0  0
   -0.8746   -0.8894    2.9541 C   0  0  0  0  0
    0.4203   -1.3708    2.8968 C   0  0  0  0  0
    1.2507   -1.1732    1.8492 N   0  0  0  0  0
    0.7644   -0.4961    0.7756 C   0  0  0  0  0
   -0.5302    0.0240    0.7595 C   0  0  0  0  0
    1.6834   -0.2906   -0.4256 C   0  0  0  0  0
    2.9858    0.4452   -0.0475 C   0  0  0  0  0
    2.7873    1.8361    0.5561 C   0  0  0  0  0
    1.9575    2.7594   -0.1986 N   0  0  0  0  0
    2.2075    3.1205   -1.5075 C   0  0  0  0  0
    3.0280    2.5659   -2.2296 O   0  0  0  0  0
    1.3601    4.2992   -1.9559 C   0  0  0  0  0
    1.4168    4.5404   -3.4618 C   0  0  0  0  0
    0.6353    3.5263   -4.2211 C   0  0  0  0  0
   -0.6702    3.4902   -4.6573 C   0  0  0  0  0
   -0.9292    2.3184   -5.3195 N   0  0  0  0  0
    0.2018    1.6508   -5.3033 C   0  0  0  0  0
    1.1792    2.3353   -4.6402 N   0  0  0  0  0
    2.0136   -1.5903   -1.1657 C   0  0  0  0  0
    1.6375   -1.7480   -2.5095 C   0  0  0  0  0
    1.9857   -2.9033   -3.2160 C   0  0  0  0  0
    2.7101   -3.9122   -2.5846 C   0  0  0  0  0
    3.0833   -3.7807   -1.2514 C   0  0  0  0  0
    2.7371   -2.6255   -0.5470 C   0  0  0  0  0
    3.1514   -5.3266   -3.4606 Cl  0  0  0  0  0
   -2.3632    0.2301    1.8761 H   0  0  0  0  0
   -1.4966   -1.0743    3.8226 H   0  0  0  0  0
    0.8386   -1.9493    3.7152 H   0  0  0  0  0
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    1.1489    0.3502   -1.1396 H   0  0  0  0  0
    3.6220    0.5261   -0.9376 H   0  0  0  0  0
    3.5670   -0.1460    0.6725 H   0  0  0  0  0
    3.7650    2.3147    0.6829 H   0  0  0  0  0
    2.3372    1.7550    1.5517 H   0  0  0  0  0
    1.3763    3.3824    0.3489 H   0  0  0  0  0
    1.7542    5.1848   -1.4418 H   0  0  0  0  0
    0.3252    4.1483   -1.6260 H   0  0  0  0  0
    2.4547    4.5576   -3.8162 H   0  0  0  0  0
    1.0002    5.5327   -3.6758 H   0  0  0  0  0
   -1.4395    4.2424   -4.5295 H   0  0  0  0  0
    0.3714    0.6787   -5.7467 H   0  0  0  0  0
    2.1260    2.0193   -4.4635 H   0  0  0  0  0
    1.0798   -0.9674   -3.0217 H   0  0  0  0  0
    1.6958   -3.0068   -4.2581 H   0  0  0  0  0
    3.6454   -4.5651   -0.7532 H   0  0  0  0  0
    3.0403   -2.5372    0.4951 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7 20  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
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 19 43  1  0  0  0
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 20 25  1  0  0  0
 21 22  1  0  0  0
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 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL58549

>  <PubChem CID>
23562986

>  <Formula>
C20H21ClN4O

>  <Molecular Weight>
368.865000

>  <IUPAC Name>
N-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-(1H-imidazol-5-yl)propanamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=NC(=C1)C(CCNC(=O)CCC2=CN=CN2)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1=CC=NC(=C1)C(CCNC(=O)CCC2=CN=CN2)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C20H21ClN4O/c21-16-6-4-15(5-7-16)18(19-3-1-2-11-23-19)10-12-24-20(26)9-8-17-13-22-14-25-17/h1-7,11,13-14,18H,8-10,12H2,(H,22,25)(H,24,26)

>  <InChI Key>
BTMIKSCMGOOYRY-UHFFFAOYSA-N

