
 CHEMBL205681

 57 58  0  0  0  0  0  0  0  0999 V2000
   14.0395    8.1219   -4.1119 C   0  0  0  0  0
   12.7919    9.0079   -4.3337 C   0  0  0  0  0
   13.2784   10.4738   -4.2617 C   0  0  0  0  0
   12.2471    8.7417   -5.7511 C   0  0  0  0  0
   11.6629    8.7053   -3.3319 C   0  0  0  0  0
   11.4582    7.4121   -2.8233 C   0  0  0  0  0
   10.3834    7.1225   -1.9719 C   0  0  0  0  0
    9.4784    8.1171   -1.5974 C   0  0  0  0  0
    9.6679    9.4053   -2.0877 C   0  0  0  0  0
   10.7390    9.6916   -2.9467 C   0  0  0  0  0
    8.3984    7.7400   -0.7738 N   0  0  0  0  0
    7.5245    8.5650   -0.1257 C   0  0  0  0  0
    7.5791    9.7906   -0.0704 O   0  0  0  0  0
    6.4922    7.9598    0.5229 N   0  0  0  0  0
    6.0813    6.5573    0.5870 C   0  0  0  0  0
    6.9562    5.7915    1.6083 C   0  0  0  0  0
    6.8731    6.3501    3.0382 C   0  0  0  0  0
    7.7763    5.6341    3.9585 N   0  0  0  0  0
    7.9590    6.4144    5.1869 C   0  0  0  0  0
    7.2735    4.3007    4.2970 C   0  0  0  0  0
    4.5644    6.4405    0.7825 C   0  0  0  0  0
    3.7007    7.3924    0.2016 C   0  0  0  0  0
    2.3125    7.3067    0.3519 C   0  0  0  0  0
    1.7590    6.2485    1.0622 C   0  0  0  0  0
    2.5821    5.2707    1.6096 C   0  0  0  0  0
    3.9717    5.3616    1.4626 C   0  0  0  0  0
    0.0535    6.1392    1.2527 Cl  0  0  0  0  0
   13.8396    7.0638   -4.3117 H   0  0  0  0  0
   14.4107    8.2091   -3.0842 H   0  0  0  0  0
   14.8549    8.4123   -4.7856 H   0  0  0  0  0
   13.5901   10.7392   -3.2449 H   0  0  0  0  0
   12.5063   11.1841   -4.5764 H   0  0  0  0  0
   14.1357   10.6388   -4.9257 H   0  0  0  0  0
   11.9238    7.7003   -5.8670 H   0  0  0  0  0
   13.0093    8.9393   -6.5133 H   0  0  0  0  0
   11.3822    9.3782   -5.9733 H   0  0  0  0  0
   12.1184    6.5921   -3.0917 H   0  0  0  0  0
   10.2722    6.1039   -1.6098 H   0  0  0  0  0
    8.9826   10.2117   -1.8453 H   0  0  0  0  0
   10.8121   10.7094   -3.3204 H   0  0  0  0  0
    8.3568    6.7637   -0.5366 H   0  0  0  0  0
    5.9391    8.6320    1.0399 H   0  0  0  0  0
    6.2820    6.1200   -0.4002 H   0  0  0  0  0
    8.0058    5.8381    1.2930 H   0  0  0  0  0
    6.6956    4.7285    1.5838 H   0  0  0  0  0
    5.8444    6.3355    3.4164 H   0  0  0  0  0
    7.1786    7.4033    2.9993 H   0  0  0  0  0
    8.3826    7.3993    4.9602 H   0  0  0  0  0
    8.6713    5.9180    5.8555 H   0  0  0  0  0
    7.0169    6.5587    5.7281 H   0  0  0  0  0
    7.2366    3.6537    3.4154 H   0  0  0  0  0
    6.2729    4.3372    4.7427 H   0  0  0  0  0
    7.9464    3.8049    5.0062 H   0  0  0  0  0
    4.1004    8.2202   -0.3837 H   0  0  0  0  0
    1.6746    8.0663   -0.0926 H   0  0  0  0  0
    2.1516    4.4312    2.1498 H   0  0  0  0  0
    4.5707    4.5647    1.8951 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 19 48  1  0  0  0
 19 49  1  0  0  0
 19 50  1  0  0  0
 20 51  1  0  0  0
 20 52  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 26 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL205681

>  <PubChem CID>
11501947

>  <Formula>
C22H30ClN3O

>  <Molecular Weight>
387.952000

>  <IUPAC Name>
1-(4-tert-butylphenyl)-3-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]urea

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)NC(=O)NC(CCN(C)C)C2=CC=C(C=C2)Cl

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)NC(=O)NC(CCN(C)C)C2=CC=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C22H30ClN3O/c1-22(2,3)17-8-12-19(13-9-17)24-21(27)25-20(14-15-26(4)5)16-6-10-18(23)11-7-16/h6-13,20H,14-15H2,1-5H3,(H2,24,25,27)

>  <InChI Key>
CXDSOLGFWPUNNZ-UHFFFAOYSA-N

