
 CHEMBL1079552

 41 41  0  0  0  0  0  0  0  0999 V2000
    0.7138    3.2877   -2.8465 C   0  0  0  0  0
    2.2193    3.0832   -2.7842 C   0  0  0  0  0
    2.7323    3.1370   -1.3447 C   0  0  0  0  0
    4.2483    2.9283   -1.2866 C   0  0  0  0  0
    4.8223    3.0112    0.1386 C   0  0  0  0  0
    4.3109    1.8936    1.0462 C   0  0  0  0  0
    6.2771    2.9549    0.0892 N   0  0  0  0  0
    7.1271    4.0149   -0.0150 C   0  0  0  0  0
    8.3406    3.8638   -0.0528 O   0  0  0  0  0
    6.4839    5.2089   -0.0423 O   0  0  0  0  0
    7.3193    6.3728    0.0388 C   0  0  0  0  0
    7.4687    6.7594    1.5054 C   0  0  0  0  0
    8.3117    8.0180    1.6844 C   0  0  0  0  0
    8.3852    8.4098    3.1175 C   0  0  0  0  0
    9.2543    8.0566    4.1277 C   0  0  0  0  0
    8.9070    8.6631    5.3068 N   0  0  0  0  0
    7.8416    9.3773    5.0293 C   0  0  0  0  0
    7.4889    9.2609    3.7154 N   0  0  0  0  0
    0.3662    3.2318   -3.8828 H   0  0  0  0  0
    0.4343    4.2676   -2.4465 H   0  0  0  0  0
    0.1887    2.5189   -2.2706 H   0  0  0  0  0
    2.7129    3.8544   -3.3867 H   0  0  0  0  0
    2.4681    2.1132   -3.2303 H   0  0  0  0  0
    2.2212    2.3660   -0.7583 H   0  0  0  0  0
    2.4789    4.1066   -0.8992 H   0  0  0  0  0
    4.7332    3.6884   -1.9133 H   0  0  0  0  0
    4.5047    1.9577   -1.7309 H   0  0  0  0  0
    4.5305    3.9699    0.5832 H   0  0  0  0  0
    4.5220    0.9070    0.6194 H   0  0  0  0  0
    3.2330    1.9727    1.2148 H   0  0  0  0  0
    4.7999    1.9395    2.0256 H   0  0  0  0  0
    6.7414    2.0568    0.0478 H   0  0  0  0  0
    6.8102    7.1701   -0.5132 H   0  0  0  0  0
    8.2906    6.2154   -0.4454 H   0  0  0  0  0
    7.9118    5.9241    2.0633 H   0  0  0  0  0
    6.4702    6.9007    1.9405 H   0  0  0  0  0
    7.8874    8.8416    1.0971 H   0  0  0  0  0
    9.3246    7.8448    1.3010 H   0  0  0  0  0
   10.1071    7.3918    4.0696 H   0  0  0  0  0
    7.2887    9.9898    5.7287 H   0  0  0  0  0
    6.7017    9.7149    3.2734 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1079552

>  <PubChem CID>
10243990

>  <Formula>
C13H23N3O2

>  <Molecular Weight>
253.346000

>  <IUPAC Name>
3-(1H-imidazol-5-yl)propyl N-hexan-2-ylcarbamate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCC(C)NC(=O)OCCCC1=CN=CN1

>  <Isomeric SMILES>
CCCCC(C)NC(=O)OCCCC1=CN=CN1

>  <InChI Std. ID>
InChI=1S/C13H23N3O2/c1-3-4-6-11(2)16-13(17)18-8-5-7-12-9-14-10-15-12/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)

>  <InChI Key>
BOAJEIFQZOFOCK-UHFFFAOYSA-N

