
 CHEMBL205390

 48 49  0  0  0  0  0  0  0  0999 V2000
    3.7461   -1.1029   -2.7412 C   0  0  0  0  0
    4.2182   -1.3040   -1.3270 C   0  0  0  0  0
    5.4042   -0.6668   -0.9182 C   0  0  0  0  0
    5.8670   -0.7861    0.3923 C   0  0  0  0  0
    5.1552   -1.5485    1.3109 C   0  0  0  0  0
    3.9778   -2.1862    0.9206 C   0  0  0  0  0
    3.4974   -2.0690   -0.3904 C   0  0  0  0  0
    2.3076   -2.7276   -0.7772 N   0  0  0  0  0
    1.2044   -2.8530    0.0415 C   0  0  0  0  0
    1.0806   -2.3651    1.1610 O   0  0  0  0  0
    0.1768   -3.5001   -0.5990 N   0  0  0  0  0
   -1.1840   -3.4356   -0.0897 C   0  0  0  0  0
   -2.1122   -2.8065   -1.1493 C   0  0  0  0  0
   -1.7383   -1.3376   -1.4136 C   0  0  0  0  0
   -2.5959   -0.6840   -2.4210 N   0  0  0  0  0
   -3.9760   -0.5376   -1.9501 C   0  0  0  0  0
   -2.0485    0.6401   -2.7397 C   0  0  0  0  0
   -1.6400   -4.7926    0.4245 C   0  0  0  0  0
   -1.3270   -5.1496    1.7495 C   0  0  0  0  0
   -1.7850   -6.3499    2.2981 C   0  0  0  0  0
   -2.5502   -7.2144    1.5215 C   0  0  0  0  0
   -2.8419   -6.8971    0.1977 C   0  0  0  0  0
   -2.3821   -5.6957   -0.3518 C   0  0  0  0  0
   -3.1443   -8.6787    2.2020 Cl  0  0  0  0  0
    4.3338   -0.3350   -3.2556 H   0  0  0  0  0
    2.7045   -0.7643   -2.7528 H   0  0  0  0  0
    3.8361   -2.0344   -3.3073 H   0  0  0  0  0
    5.9707   -0.0560   -1.6180 H   0  0  0  0  0
    6.7797   -0.2804    0.6968 H   0  0  0  0  0
    5.5104   -1.6485    2.3331 H   0  0  0  0  0
    3.4471   -2.7871    1.6554 H   0  0  0  0  0
    2.0794   -2.7269   -1.7601 H   0  0  0  0  0
    0.4211   -4.2518   -1.2275 H   0  0  0  0  0
   -1.2131   -2.7541    0.7714 H   0  0  0  0  0
   -3.1447   -2.8709   -0.7866 H   0  0  0  0  0
   -2.0583   -3.3642   -2.0926 H   0  0  0  0  0
   -0.7060   -1.3169   -1.7857 H   0  0  0  0  0
   -1.7485   -0.7726   -0.4724 H   0  0  0  0  0
   -4.4661   -1.5115   -1.8572 H   0  0  0  0  0
   -4.5734    0.0285   -2.6740 H   0  0  0  0  0
   -4.0310   -0.0234   -0.9842 H   0  0  0  0  0
   -1.0346    0.5514   -3.1456 H   0  0  0  0  0
   -2.0129    1.2947   -1.8607 H   0  0  0  0  0
   -2.6507    1.1313   -3.5122 H   0  0  0  0  0
   -0.7351   -4.4759    2.3695 H   0  0  0  0  0
   -1.5504   -6.5944    3.3304 H   0  0  0  0  0
   -3.4374   -7.5742   -0.4100 H   0  0  0  0  0
   -2.6349   -5.4722   -1.3853 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL205390

>  <PubChem CID>
11681737

>  <Formula>
C19H24ClN3O

>  <Molecular Weight>
345.871000

>  <IUPAC Name>
1-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-3-(2-methylphenyl)urea

>  <XlogP>
3.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=CC=C1NC(=O)NC(CCN(C)C)C2=CC=C(C=C2)Cl

>  <Isomeric SMILES>
CC1=CC=CC=C1NC(=O)NC(CCN(C)C)C2=CC=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C19H24ClN3O/c1-14-6-4-5-7-17(14)21-19(24)22-18(12-13-23(2)3)15-8-10-16(20)11-9-15/h4-11,18H,12-13H2,1-3H3,(H2,21,22,24)

>  <InChI Key>
BQXQEVHKVFXHKB-UHFFFAOYSA-N

