
 CHEMBL41595

 52 52  0  0  0  0  0  0  0  0999 V2000
    3.6669    0.6854   -4.1126 C   0  0  0  0  0
    5.1646    0.9362   -3.9639 C   0  0  0  0  0
    5.7701    0.2861   -2.7881 N   0  0  0  0  0
    7.2336    0.3350   -2.8849 C   0  0  0  0  0
    7.9562   -0.4549   -1.8017 C   0  0  0  0  0
    5.2030    0.7156   -1.4949 C   0  0  0  0  0
    5.2150    2.2118   -1.1210 C   0  0  0  0  0
    6.5083    2.7568   -0.7542 N   0  0  0  0  0
    6.6166    4.0772   -0.3869 C   0  0  0  0  0
    5.6442    4.8159   -0.2611 O   0  0  0  0  0
    7.9857    4.6433   -0.2402 C   0  0  0  0  0
    8.1293    5.9886   -0.6250 C   0  0  0  0  0
    9.3734    6.6152   -0.5587 C   0  0  0  0  0
   10.5142    5.9004   -0.1718 C   0  0  0  0  0
   10.3528    4.5768    0.2576 C   0  0  0  0  0
    9.0934    3.9447    0.2620 C   0  0  0  0  0
    8.9055    2.6785    0.7759 O   0  0  0  0  0
    9.8791    2.2802    1.7635 C   0  0  0  0  0
    9.3270    1.1793    2.6913 C   0  0  0  0  0
   10.3926    0.8028    3.7229 C   0  0  0  0  0
    8.0398    1.6190    3.3902 C   0  0  0  0  0
    9.0470    0.0035    1.9229 O   0  0  0  0  0
   11.7559    6.5292    0.0226 N   0  0  0  0  0
    9.4848    8.2783   -1.0118 Cl  0  0  0  0  0
    3.3157    1.0906   -5.0671 H   0  0  0  0  0
    3.0881    1.1676   -3.3192 H   0  0  0  0  0
    3.4441   -0.3891   -4.1055 H   0  0  0  0  0
    5.3615    2.0140   -3.9687 H   0  0  0  0  0
    5.6327    0.5335   -4.8717 H   0  0  0  0  0
    7.5991    1.3689   -2.9014 H   0  0  0  0  0
    7.5325   -0.1127   -3.8428 H   0  0  0  0  0
    7.8859    0.0356   -0.8280 H   0  0  0  0  0
    9.0212   -0.5390   -2.0460 H   0  0  0  0  0
    7.5532   -1.4673   -1.7095 H   0  0  0  0  0
    5.6612    0.1435   -0.6799 H   0  0  0  0  0
    4.1556    0.3897   -1.4766 H   0  0  0  0  0
    4.5550    2.3577   -0.2576 H   0  0  0  0  0
    4.8006    2.8264   -1.9282 H   0  0  0  0  0
    7.3509    2.2111   -0.8716 H   0  0  0  0  0
    7.2623    6.5484   -0.9695 H   0  0  0  0  0
   11.2365    4.0572    0.6108 H   0  0  0  0  0
   10.1675    3.1326    2.3926 H   0  0  0  0  0
   10.7548    1.8957    1.2272 H   0  0  0  0  0
   11.3003    0.4372    3.2304 H   0  0  0  0  0
   10.0437   -0.0087    4.3715 H   0  0  0  0  0
   10.6626    1.6568    4.3529 H   0  0  0  0  0
    7.2393    1.8134    2.6683 H   0  0  0  0  0
    8.1974    2.5216    3.9886 H   0  0  0  0  0
    7.6697    0.8257    4.0526 H   0  0  0  0  0
    8.3396    0.2412    1.3001 H   0  0  0  0  0
   12.5630    5.9263   -0.0730 H   0  0  0  0  0
   11.8484    7.3966   -0.5059 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  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 50  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41595

>  <PubChem CID>
14116935

>  <Formula>
C17H28ClN3O3

>  <Molecular Weight>
357.879000

>  <IUPAC Name>
4-amino-5-chloro-N-[2-(diethylamino)ethyl]-2-(2-hydroxy-2-methylpropoxy)benzamide

>  <XlogP>
2.600

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC(C)(C)O)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC(C)(C)O)N)Cl

>  <InChI Std. ID>
InChI=1S/C17H28ClN3O3/c1-5-21(6-2)8-7-20-16(22)12-9-13(18)14(19)10-15(12)24-11-17(3,4)23/h9-10,23H,5-8,11,19H2,1-4H3,(H,20,22)

>  <InChI Key>
MRBUKSRULDIERT-UHFFFAOYSA-N

