
 CHEMBL2114431

 49 49  0  0  0  0  0  0  0  0999 V2000
    2.0776    0.0076    0.0579 C   0  0  0  0  0
    3.4257    0.7068    0.2179 C   0  0  0  0  0
    3.6226    1.3964    1.5135 N   0  0  0  0  0
    3.5176    0.4454    2.6406 C   0  0  0  0  0
    3.4930    1.1082    4.0157 C   0  0  0  0  0
    4.9419    2.0845    1.5278 C   0  0  0  0  0
    5.1038    3.1899    0.4608 C   0  0  0  0  0
    6.3416    3.9420    0.6004 N   0  0  0  0  0
    7.5461    3.4530    0.1202 C   0  0  0  0  0
    7.6888    2.3327   -0.3440 O   0  0  0  0  0
    8.6866    4.4060    0.2215 C   0  0  0  0  0
    8.8517    5.1200    1.4176 C   0  0  0  0  0
    9.8787    6.0555    1.5345 C   0  0  0  0  0
   10.7861    6.2681    0.4844 C   0  0  0  0  0
   10.5971    5.5613   -0.7104 C   0  0  0  0  0
    9.5805    4.6017   -0.8425 C   0  0  0  0  0
    9.3649    3.9286   -2.0189 O   0  0  0  0  0
   10.5482    3.5514   -2.7301 C   0  0  0  0  0
   10.2093    2.5693   -3.8603 C   0  0  0  0  0
    9.2166    3.1536   -4.8589 C   0  0  0  0  0
   11.4078    2.2085   -4.5540 O   0  0  0  0  0
   11.7161    7.3243    0.5101 N   0  0  0  0  0
   10.0179    6.9413    3.0134 Cl  0  0  0  0  0
    1.9337   -0.2807   -0.9887 H   0  0  0  0  0
    1.2508    0.6681    0.3390 H   0  0  0  0  0
    2.0179   -0.9082    0.6539 H   0  0  0  0  0
    3.4617    1.4449   -0.5891 H   0  0  0  0  0
    4.2312   -0.0154    0.0354 H   0  0  0  0  0
    4.3233   -0.2988    2.6027 H   0  0  0  0  0
    2.5730   -0.1042    2.5737 H   0  0  0  0  0
    4.4598    1.5421    4.2852 H   0  0  0  0  0
    3.2497    0.3621    4.7805 H   0  0  0  0  0
    2.7294    1.8922    4.0628 H   0  0  0  0  0
    5.7555    1.3540    1.4323 H   0  0  0  0  0
    5.0807    2.5792    2.4959 H   0  0  0  0  0
    4.2858    3.9133    0.5454 H   0  0  0  0  0
    5.0935    2.7738   -0.5506 H   0  0  0  0  0
    6.2675    4.9125    0.8693 H   0  0  0  0  0
    8.1827    4.9489    2.2586 H   0  0  0  0  0
   11.2381    5.8027   -1.5520 H   0  0  0  0  0
   11.2731    3.0791   -2.0539 H   0  0  0  0  0
   11.0243    4.4332   -3.1751 H   0  0  0  0  0
    9.7824    1.6547   -3.4342 H   0  0  0  0  0
    9.5997    4.0843   -5.2919 H   0  0  0  0  0
    8.2488    3.3583   -4.3922 H   0  0  0  0  0
    9.0629    2.4599   -5.6934 H   0  0  0  0  0
   11.6773    2.9622   -5.1048 H   0  0  0  0  0
   12.5342    7.1830   -0.0735 H   0  0  0  0  0
   11.9566    7.6152    1.4571 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 44  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2114431

>  <PubChem CID>
14116909

>  <Formula>
C16H26ClN3O3

>  <Molecular Weight>
343.852000

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

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC[C@@H](C)O)N)Cl

>  <InChI Std. ID>
InChI=1S/C16H26ClN3O3/c1-4-20(5-2)7-6-19-16(22)12-8-13(17)14(18)9-15(12)23-10-11(3)21/h8-9,11,21H,4-7,10,18H2,1-3H3,(H,19,22)/t11-/m1/s1

>  <InChI Key>
GATCOSFCYSJURA-LLVKDONJSA-N

