
 CHEMBL41265

 47 48  0  0  0  0  0  0  0  0999 V2000
    3.3399   -0.1807    0.9322 C   0  0  0  0  0
    2.9254    0.7994    2.0247 C   0  0  0  0  0
    3.2115    2.2083    1.6985 N   0  0  0  0  0
    2.4494    3.1159    2.5729 C   0  0  0  0  0
    2.7973    3.0703    4.0587 C   0  0  0  0  0
    4.6646    2.4844    1.6587 C   0  0  0  0  0
    5.0677    3.9421    1.3409 C   0  0  0  0  0
    6.5086    4.1289    1.3757 N   0  0  0  0  0
    7.3105    3.9848    0.2698 C   0  0  0  0  0
    6.8565    3.7441   -0.8447 O   0  0  0  0  0
    8.7958    4.1291    0.4567 C   0  0  0  0  0
    9.5680    4.0770   -0.7180 C   0  0  0  0  0
   10.9584    4.1629   -0.6634 C   0  0  0  0  0
   11.6197    4.3417    0.5594 C   0  0  0  0  0
   10.8527    4.3548    1.7313 C   0  0  0  0  0
    9.4479    4.2791    1.6991 C   0  0  0  0  0
    8.6792    4.3004    2.8387 O   0  0  0  0  0
    9.3073    4.7337    4.0495 C   0  0  0  0  0
    8.2593    4.8882    5.1030 C   0  0  0  0  0
    8.3428    5.9927    6.1246 C   0  0  0  0  0
    7.4606    6.0728    4.9940 O   0  0  0  0  0
   13.0212    4.2745    0.6644 N   0  0  0  0  0
   11.8529    4.0703   -2.1406 Cl  0  0  0  0  0
    2.9961   -1.1878    1.1912 H   0  0  0  0  0
    4.4257   -0.2297    0.8138 H   0  0  0  0  0
    2.8932    0.0878   -0.0300 H   0  0  0  0  0
    3.4003    0.5073    2.9692 H   0  0  0  0  0
    1.8433    0.6731    2.1609 H   0  0  0  0  0
    1.3791    2.8972    2.4611 H   0  0  0  0  0
    2.5474    4.1458    2.2113 H   0  0  0  0  0
    2.5551    2.0980    4.4977 H   0  0  0  0  0
    2.2166    3.8261    4.5971 H   0  0  0  0  0
    3.8552    3.2791    4.2391 H   0  0  0  0  0
    5.1236    1.8594    0.8837 H   0  0  0  0  0
    5.1335    2.1868    2.6057 H   0  0  0  0  0
    4.6686    4.6352    2.0868 H   0  0  0  0  0
    4.6838    4.2340    0.3569 H   0  0  0  0  0
    6.9520    4.3009    2.2720 H   0  0  0  0  0
    9.0803    3.9540   -1.6835 H   0  0  0  0  0
   11.3891    4.4034    2.6736 H   0  0  0  0  0
    9.8268    5.6871    3.8906 H   0  0  0  0  0
   10.0206    3.9730    4.3869 H   0  0  0  0  0
    7.7667    3.9619    5.3640 H   0  0  0  0  0
    9.2046    6.6493    6.1296 H   0  0  0  0  0
    7.8944    5.8314    7.0973 H   0  0  0  0  0
   13.4167    4.7766    1.4524 H   0  0  0  0  0
   13.4909    4.4923   -0.2133 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  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  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 39  1  0  0  0
 13 14  2  0  0  0
 13 23  1  0  0  0
 14 15  1  0  0  0
 14 22  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41265

>  <PubChem CID>
14116924

>  <Formula>
C16H24ClN3O3

>  <Molecular Weight>
341.836000

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

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC2CO2)N)Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OCC2CO2)N)Cl

>  <InChI Std. ID>
InChI=1S/C16H24ClN3O3/c1-3-20(4-2)6-5-19-16(21)12-7-13(17)14(18)8-15(12)23-10-11-9-22-11/h7-8,11H,3-6,9-10,18H2,1-2H3,(H,19,21)

>  <InChI Key>
UQNHXFUKDOKREV-UHFFFAOYSA-N

