
 CHEMBL416980

 48 48  0  0  0  0  0  0  0  0999 V2000
    3.7567    5.8262   -2.7425 C   0  0  0  0  0
    4.8468    5.0694   -1.9896 C   0  0  0  0  0
    5.2194    5.6500   -0.6864 N   0  0  0  0  0
    4.0900    5.8667    0.2257 C   0  0  0  0  0
    3.3361    4.6183    0.6721 C   0  0  0  0  0
    6.3355    4.8713   -0.1043 C   0  0  0  0  0
    6.8973    5.3770    1.2397 C   0  0  0  0  0
    8.0213    4.5704    1.6895 N   0  0  0  0  0
    9.3209    4.8685    1.3525 C   0  0  0  0  0
    9.6457    5.8698    0.7283 O   0  0  0  0  0
   10.3761    3.9195    1.8204 C   0  0  0  0  0
   11.6250    4.4837    2.1189 C   0  0  0  0  0
   12.6725    3.6749    2.5514 C   0  0  0  0  0
   12.5098    2.2843    2.6613 C   0  0  0  0  0
   11.2413    1.7366    2.4134 C   0  0  0  0  0
   10.1804    2.5309    1.9521 C   0  0  0  0  0
    8.9428    2.0402    1.6285 O   0  0  0  0  0
    8.7808    0.6437    1.4033 C   0  0  0  0  0
    8.2800   -0.1032    2.6320 C   0  0  0  0  0
    8.1700    0.3795    3.7517 O   0  0  0  0  0
    7.9659   -1.3835    2.2896 O   0  0  0  0  0
    7.4051   -2.1989    3.3256 C   0  0  0  0  0
   13.5122    1.4645    3.2130 N   0  0  0  0  0
   14.1911    4.4164    2.9196 Cl  0  0  0  0  0
    2.7836    5.7353   -2.2503 H   0  0  0  0  0
    3.6478    5.4126   -3.7510 H   0  0  0  0  0
    4.0038    6.8880   -2.8401 H   0  0  0  0  0
    5.7345    5.0691   -2.6349 H   0  0  0  0  0
    4.5400    4.0219   -1.8791 H   0  0  0  0  0
    3.3778    6.5621   -0.2343 H   0  0  0  0  0
    4.4351    6.4085    1.1142 H   0  0  0  0  0
    2.9078    4.0768   -0.1765 H   0  0  0  0  0
    2.5083    4.9038    1.3293 H   0  0  0  0  0
    3.9813    3.9349    1.2318 H   0  0  0  0  0
    7.1657    4.8730   -0.8242 H   0  0  0  0  0
    6.0421    3.8194    0.0142 H   0  0  0  0  0
    6.1449    5.3078    2.0310 H   0  0  0  0  0
    7.2124    6.4220    1.1506 H   0  0  0  0  0
    7.8358    3.6850    2.1462 H   0  0  0  0  0
   11.7720    5.5580    2.0209 H   0  0  0  0  0
   11.1056    0.6779    2.6068 H   0  0  0  0  0
    9.6849    0.1690    1.0065 H   0  0  0  0  0
    8.0033    0.5514    0.6355 H   0  0  0  0  0
    6.5388   -2.7212    2.9091 H   0  0  0  0  0
    7.0736   -1.6320    4.2003 H   0  0  0  0  0
    8.1481   -2.9412    3.6278 H   0  0  0  0  0
   13.4949    0.4994    2.8996 H   0  0  0  0  0
   14.4399    1.8812    3.1409 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 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL416980

>  <PubChem CID>
14116888

>  <Formula>
C16H24ClN3O4

>  <Molecular Weight>
357.835000

>  <IUPAC Name>
methyl 2-[5-amino-4-chloro-2-[2-(diethylamino)ethylcarbamoyl]phenoxy]acetate

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C16H24ClN3O4/c1-4-20(5-2)7-6-19-16(22)11-8-12(17)13(18)9-14(11)24-10-15(21)23-3/h8-9H,4-7,10,18H2,1-3H3,(H,19,22)

>  <InChI Key>
TYZOHBMALJGRIB-UHFFFAOYSA-N

