
 CHEMBL1081720

 44 44  0  0  0  0  0  0  0  0999 V2000
    4.7503   -1.1794    1.1583 C   0  0  0  0  0
    4.4462   -0.6710   -0.2507 C   0  0  0  0  0
    2.9682   -0.8702   -0.5861 C   0  0  0  0  0
    4.9053    0.7846   -0.4624 C   0  0  0  0  0
    4.2526    1.8217    0.4647 C   0  0  0  0  0
    4.7052    3.2563    0.1436 C   0  0  0  0  0
    3.9512    4.2673    1.0048 C   0  0  0  0  0
    6.1341    3.4061    0.3568 N   0  0  0  0  0
    6.9829    3.9194   -0.5728 C   0  0  0  0  0
    6.6620    4.3216   -1.6798 O   0  0  0  0  0
    8.2390    3.9128   -0.0721 O   0  0  0  0  0
    9.2793    4.3812   -0.9432 C   0  0  0  0  0
    9.9305    5.6296   -0.3586 C   0  0  0  0  0
    8.9461    6.7928   -0.2211 C   0  0  0  0  0
    9.6359    8.0235    0.2529 C   0  0  0  0  0
    9.9171    8.4963    1.5169 C   0  0  0  0  0
   10.5962    9.6852    1.4552 N   0  0  0  0  0
   10.7256    9.9446    0.1752 C   0  0  0  0  0
   10.1548    8.9713   -0.5940 N   0  0  0  0  0
    5.8092   -1.0422    1.4012 H   0  0  0  0  0
    4.5265   -2.2489    1.2370 H   0  0  0  0  0
    4.1542   -0.6618    1.9162 H   0  0  0  0  0
    5.0231   -1.2896   -0.9515 H   0  0  0  0  0
    2.3151   -0.3325    0.1079 H   0  0  0  0  0
    2.7028   -1.9317   -0.5333 H   0  0  0  0  0
    2.7502   -0.5233   -1.6015 H   0  0  0  0  0
    4.7112    1.0655   -1.5056 H   0  0  0  0  0
    5.9943    0.8193   -0.3331 H   0  0  0  0  0
    4.4939    1.5896    1.5090 H   0  0  0  0  0
    3.1624    1.7683    0.3637 H   0  0  0  0  0
    4.4761    3.4707   -0.9065 H   0  0  0  0  0
    4.1648    4.1209    2.0700 H   0  0  0  0  0
    2.8693    4.1791    0.8581 H   0  0  0  0  0
    4.2448    5.2915    0.7478 H   0  0  0  0  0
    6.5481    3.1549    1.2439 H   0  0  0  0  0
    8.9301    4.5734   -1.9642 H   0  0  0  0  0
   10.0250    3.5811   -1.0066 H   0  0  0  0  0
   10.7720    5.9211   -0.9983 H   0  0  0  0  0
   10.3432    5.3921    0.6296 H   0  0  0  0  0
    8.1516    6.5340    0.4895 H   0  0  0  0  0
    8.4582    6.9890   -1.1841 H   0  0  0  0  0
    9.6711    8.0404    2.4675 H   0  0  0  0  0
   11.2154   10.8100   -0.2503 H   0  0  0  0  0
   10.1272    8.9561   -1.6041 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1081720

>  <PubChem CID>
11794363

>  <Formula>
C14H25N3O2

>  <Molecular Weight>
267.373000

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

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C14H25N3O2/c1-11(2)6-7-12(3)17-14(18)19-8-4-5-13-9-15-10-16-13/h9-12H,4-8H2,1-3H3,(H,15,16)(H,17,18)

>  <InChI Key>
AIPXZCQJTXUFHL-UHFFFAOYSA-N

