
 CHEMBL2172461

 37 37  0  0  0  0  0  0  0  0999 V2000
    5.2316    0.5013   -9.9487 C   0  0  0  0  0
    5.2638   -0.3010   -8.7737 O   0  0  0  0  0
    6.3524    0.0668   -7.9158 C   0  0  0  0  0
    6.3223   -0.8322   -6.6737 C   0  0  0  0  0
    5.0325   -0.6441   -5.8627 C   0  0  0  0  0
    5.0580   -1.4468   -4.6535 N   0  0  0  0  0
    4.8643   -0.9256   -3.4033 C   0  0  0  0  0
    4.6107    0.2550   -3.1919 O   0  0  0  0  0
    5.0278   -1.9043   -2.4522 O   0  0  0  0  0
    5.1734   -1.3189   -1.1806 N   0  0  0  0  0
    5.3304   -2.2002   -0.2412 C   0  0  0  0  0
    5.7291   -1.6765    1.1265 C   0  0  0  0  0
    5.1053   -2.4704    2.2618 C   0  0  0  0  0
    5.3057   -3.9692    2.0721 C   0  0  0  0  0
    4.6904   -4.4211    0.7521 C   0  0  0  0  0
    5.3131   -3.7047   -0.4423 C   0  0  0  0  0
    6.4082   -2.2068   -7.0931 O   0  0  0  0  0
    4.3815    0.1833  -10.5583 H   0  0  0  0  0
    6.1489    0.3657  -10.5296 H   0  0  0  0  0
    5.1007    1.5562   -9.6893 H   0  0  0  0  0
    6.2687    1.1223   -7.6334 H   0  0  0  0  0
    7.2900   -0.0914   -8.4619 H   0  0  0  0  0
    7.1978   -0.6255   -6.0481 H   0  0  0  0  0
    4.1631   -0.9902   -6.4305 H   0  0  0  0  0
    4.8908    0.4117   -5.6114 H   0  0  0  0  0
    5.3223   -2.4206   -4.7256 H   0  0  0  0  0
    5.4498   -0.6204    1.2125 H   0  0  0  0  0
    6.8225   -1.7339    1.1854 H   0  0  0  0  0
    5.5484   -2.1559    3.2137 H   0  0  0  0  0
    4.0322   -2.2509    2.3189 H   0  0  0  0  0
    6.3757   -4.2105    2.0885 H   0  0  0  0  0
    4.8397   -4.5105    2.9029 H   0  0  0  0  0
    4.8176   -5.5034    0.6378 H   0  0  0  0  0
    3.6105   -4.2266    0.7743 H   0  0  0  0  0
    6.3490   -4.0321   -0.5828 H   0  0  0  0  0
    4.7500   -3.9735   -1.3409 H   0  0  0  0  0
    5.7992   -2.2773   -7.8562 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4 17  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2172461

>  <PubChem CID>
71455316

>  <Formula>
C11H20N2O4

>  <Molecular Weight>
244.291000

>  <IUPAC Name>
(cyclohexylideneamino) N-(2-hydroxy-3-methoxypropyl)carbamate

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COCC(CNC(=O)ON=C1CCCCC1)O

>  <Isomeric SMILES>
COCC(CNC(=O)ON=C1CCCCC1)O

>  <InChI Std. ID>
InChI=1S/C11H20N2O4/c1-16-8-10(14)7-12-11(15)17-13-9-5-3-2-4-6-9/h10,14H,2-8H2,1H3,(H,12,15)

>  <InChI Key>
AFTHCBHCLSBWPM-UHFFFAOYSA-N

