
 CHEMBL382688

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.5082    0.0317    2.6216 C   0  0  0  0  0
    2.2215    0.2075    3.3850 C   0  0  0  0  0
    0.9938   -0.3620    2.9623 C   0  0  0  0  0
   -0.1630   -0.1386    3.7347 C   0  0  0  0  0
   -0.0996    0.6279    4.9036 C   0  0  0  0  0
    1.1033    1.1962    5.3096 C   0  0  0  0  0
    2.2526    0.9933    4.5511 C   0  0  0  0  0
   -1.7342   -0.7356    3.3093 Cl  0  0  0  0  0
    0.9583   -1.1674    1.7000 C   0  0  0  0  0
    1.5852   -0.8020    0.7117 O   0  0  0  0  0
    0.2325   -2.3347    1.7383 N   0  0  0  0  0
    0.0748   -3.2189    0.5888 C   0  0  0  0  0
    0.6257   -4.6075    0.9687 C   0  0  0  0  0
    0.6324   -5.6036   -0.1971 C   0  0  0  0  0
    1.0476   -6.9548    0.2324 N   0  0  0  0  0
    0.8025   -7.9224   -0.8421 C   0  0  0  0  0
    2.4598   -7.0025    0.6231 C   0  0  0  0  0
   -1.3769   -3.1688    0.1366 C   0  0  0  0  0
   -2.3638   -4.0260    0.6499 C   0  0  0  0  0
   -3.6904   -3.9331    0.2144 C   0  0  0  0  0
   -4.0474   -2.9703   -0.7255 C   0  0  0  0  0
   -3.0908   -2.0943   -1.2299 C   0  0  0  0  0
   -1.7646   -2.1916   -0.7979 C   0  0  0  0  0
   -5.6777   -2.8591   -1.2584 Cl  0  0  0  0  0
    3.6584   -1.0153    2.3396 H   0  0  0  0  0
    4.3737    0.3150    3.2339 H   0  0  0  0  0
    3.5112    0.6652    1.7300 H   0  0  0  0  0
   -0.9934    0.7992    5.4994 H   0  0  0  0  0
    1.1441    1.8043    6.2106 H   0  0  0  0  0
    3.1846    1.4555    4.8781 H   0  0  0  0  0
   -0.3582   -2.5171    2.5391 H   0  0  0  0  0
    0.6983   -2.8447   -0.2353 H   0  0  0  0  0
    0.0697   -5.0230    1.8180 H   0  0  0  0  0
    1.6538   -4.4625    1.3277 H   0  0  0  0  0
    1.2764   -5.2354   -1.0062 H   0  0  0  0  0
   -0.3818   -5.6716   -0.6046 H   0  0  0  0  0
   -0.2617   -7.9516   -1.0980 H   0  0  0  0  0
    1.0708   -8.9333   -0.5171 H   0  0  0  0  0
    1.3722   -7.6865   -1.7473 H   0  0  0  0  0
    2.6454   -6.3969    1.5142 H   0  0  0  0  0
    3.1214   -6.6587   -0.1791 H   0  0  0  0  0
    2.7493   -8.0243    0.8927 H   0  0  0  0  0
   -2.1189   -4.7825    1.3930 H   0  0  0  0  0
   -4.4367   -4.6133    0.6147 H   0  0  0  0  0
   -3.3679   -1.3322   -1.9551 H   0  0  0  0  0
   -1.0291   -1.4890   -1.1898 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  9  1  0  0  0
  4  5  2  0  0  0
  4  8  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 30  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 18  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL382688

>  <PubChem CID>
11525327

>  <Formula>
C19H22Cl2N2O

>  <Molecular Weight>
365.298000

>  <IUPAC Name>
2-chloro-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]-6-methylbenzamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(C(=CC=C1)Cl)C(=O)NC(CCN(C)C)C2=CC=C(C=C2)Cl

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)Cl)C(=O)NC(CCN(C)C)C2=CC=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C19H22Cl2N2O/c1-13-5-4-6-16(21)18(13)19(24)22-17(11-12-23(2)3)14-7-9-15(20)10-8-14/h4-10,17H,11-12H2,1-3H3,(H,22,24)

>  <InChI Key>
AVFNQIJRKYRGOK-UHFFFAOYSA-N

