
 CHEMBL44261

 42 44  0  0  0  0  0  0  0  0999 V2000
   -2.1404    0.6356   -0.4114 C   0  0  0  0  0
   -1.2522    1.2846   -1.4267 C   0  0  0  0  0
   -0.6600    0.7699   -0.1332 C   0  0  0  0  0
    0.2168   -0.4294   -0.1121 C   0  0  0  0  0
    0.0952   -1.3842    0.7566 N   0  0  0  0  0
   -0.9759   -1.1818    1.6366 O   0  0  0  0  0
   -1.0263   -2.2945    2.5348 C   0  0  0  0  0
   -2.4497   -2.4668    3.0664 C   0  0  0  0  0
   -2.9691   -1.1970    3.7718 C   0  0  0  0  0
   -4.2421   -1.4826    4.4478 N   0  0  0  0  0
   -4.5663   -0.7747    5.6045 C   0  0  0  0  0
   -5.3018   -1.4089    6.6157 C   0  0  0  0  0
   -5.6683   -0.7298    7.7804 C   0  0  0  0  0
   -5.3252    0.6099    7.9357 C   0  0  0  0  0
   -4.6269    1.2716    6.9288 C   0  0  0  0  0
   -4.2567    0.5803    5.7704 C   0  0  0  0  0
   -5.8699    1.6290    9.6615 I   0  0  0  0  0
   -3.3293   -2.8333    1.9918 O   0  0  0  0  0
    1.3155   -0.5138   -1.1149 C   0  0  0  0  0
    2.6832   -1.0216   -0.7227 C   0  0  0  0  0
    1.8047   -1.8560   -1.6105 C   0  0  0  0  0
   -2.8165    1.2642    0.1561 H   0  0  0  0  0
   -2.5345   -0.3481   -0.6391 H   0  0  0  0  0
   -1.3273    2.3586   -1.5557 H   0  0  0  0  0
   -1.0740    0.7416   -2.3480 H   0  0  0  0  0
   -0.3725    1.5188    0.5987 H   0  0  0  0  0
   -0.3238   -2.1107    3.3542 H   0  0  0  0  0
   -0.7300   -3.2096    2.0067 H   0  0  0  0  0
   -2.4550   -3.3064    3.7714 H   0  0  0  0  0
   -3.1408   -0.3972    3.0424 H   0  0  0  0  0
   -2.2143   -0.8648    4.4947 H   0  0  0  0  0
   -4.4666   -2.4737    4.4877 H   0  0  0  0  0
   -5.5882   -2.4525    6.5079 H   0  0  0  0  0
   -6.2218   -1.2600    8.5522 H   0  0  0  0  0
   -4.3712    2.3236    7.0221 H   0  0  0  0  0
   -3.7383    1.1252    4.9848 H   0  0  0  0  0
   -3.2340   -2.1468    1.3066 H   0  0  0  0  0
    1.3123    0.2865   -1.8500 H   0  0  0  0  0
    2.8394   -1.3600    0.2960 H   0  0  0  0  0
    3.5490   -0.5468   -1.1683 H   0  0  0  0  0
    2.0721   -1.9446   -2.6562 H   0  0  0  0  0
    1.3726   -2.7576   -1.1883 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4 19  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 18 37  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL44261

>  <PubChem CID>
10553898

>  <Formula>
C16H21IN2O2

>  <Molecular Weight>
400.260000

>  <IUPAC Name>
1-(dicyclopropylmethylideneamino)oxy-3-(4-iodoanilino)propan-2-ol

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1C(=NOCC(CNC2=CC=C(C=C2)I)O)C3CC3

>  <Isomeric SMILES>
C1CC1C(=NOCC(CNC2=CC=C(C=C2)I)O)C3CC3

>  <InChI Std. ID>
InChI=1S/C16H21IN2O2/c17-13-5-7-14(8-6-13)18-9-15(20)10-21-19-16(11-1-2-11)12-3-4-12/h5-8,11-12,15,18,20H,1-4,9-10H2

>  <InChI Key>
HYMRIWGOEMUUFN-UHFFFAOYSA-N

