
 CHEMBL540821

 43 44  0  0  0  0  0  0  0  0999 V2000
    0.8559    0.0922   -0.4469 C   0  0  0  0  0
    2.3184    0.0801   -0.0443 C   0  0  0  0  0
    3.0212    1.2799    0.3274 C   0  0  0  0  0
    4.4070    1.1954    0.5680 C   0  0  0  0  0
    5.0831   -0.0100    0.4821 C   0  0  0  0  0
    4.4110   -1.1745    0.1500 C   0  0  0  0  0
    3.0293   -1.1613   -0.1280 C   0  0  0  0  0
    2.3299   -2.3718   -0.4888 N   0  0  0  0  0
    2.9284   -3.5735   -0.9863 C   0  0  0  0  0
    4.1511   -3.6897   -1.3083 N   0  0  0  0  0
    4.4298   -5.0100   -1.8342 C   0  0  0  0  0
    3.0492   -5.7294   -1.8076 C   0  0  0  0  0
    2.1910   -4.7236   -1.2461 N   0  0  0  0  0
    2.3715    2.6312    0.5090 C   0  0  0  0  0
    3.0770    3.8072    0.1645 C   0  0  0  0  0
    2.5095    5.0834    0.3542 C   0  0  0  0  0
    1.2194    5.1782    0.8998 C   0  0  0  0  0
    0.5196    4.0288    1.2621 C   0  0  0  0  0
    1.0884    2.7680    1.0792 C   0  0  0  0  0
    3.2598    6.3241   -0.0056 C   0  0  0  0  0
    2.7382    7.4171    0.1593 O   0  0  0  0  0
    4.6579    6.2687   -0.5566 C   0  0  0  0  0
   -2.5701    0.3752   -1.6984 Cl  0  0  0  0  0
    0.7560   -0.3640   -1.4546 H   0  0  0  0  0
    0.2484   -0.4858    0.2811 H   0  0  0  0  0
    0.4144    1.0907   -0.5858 H   0  0  0  0  0
    4.9757    2.0675    0.8613 H   0  0  0  0  0
    6.1444   -0.0448    0.6930 H   0  0  0  0  0
    4.9901   -2.0796    0.1312 H   0  0  0  0  0
    1.3037   -2.3835   -0.4342 H   0  0  0  0  0
    4.8187   -4.9303   -2.8717 H   0  0  0  0  0
    5.1645   -5.5235   -1.1780 H   0  0  0  0  0
    3.0674   -6.6285   -1.1560 H   0  0  0  0  0
    2.7031   -5.9827   -2.8323 H   0  0  0  0  0
    1.1804   -4.8338   -1.0779 H   0  0  0  0  0
    4.0642    3.7275   -0.2658 H   0  0  0  0  0
    0.7566    6.1446    1.0589 H   0  0  0  0  0
   -0.4664    4.1156    1.6996 H   0  0  0  0  0
    0.5301    1.9050    1.4123 H   0  0  0  0  0
    5.3306    5.7731    0.1748 H   0  0  0  0  0
    5.0450    7.2925   -0.7481 H   0  0  0  0  0
    4.6673    5.7060   -1.5131 H   0  0  0  0  0
   -2.2933    0.1703   -0.3666 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  2  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540821

>  <PubChem CID>
45264986

>  <Formula>
C18H20ClN3O

>  <Molecular Weight>
329.828000

>  <IUPAC Name>
1-[3-[3-(4,5-dihydro-1H-imidazol-2-ylamino)-2-methylphenyl]phenyl]ethanone;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(C=CC=C1NC2=NCCN2)C3=CC(=CC=C3)C(=O)C.Cl

>  <Isomeric SMILES>
CC1=C(C=CC=C1NC2=NCCN2)C3=CC(=CC=C3)C(=O)C.Cl

>  <InChI Std. ID>
InChI=1S/C18H19N3O.ClH/c1-12-16(15-6-3-5-14(11-15)13(2)22)7-4-8-17(12)21-18-19-9-10-20-18;/h3-8,11H,9-10H2,1-2H3,(H2,19,20,21);1H

>  <InChI Key>
AZQGIDYWQSGYHQ-UHFFFAOYSA-N

