
 CHEMBL128585

 43 45  0  0  0  0  0  0  0  0999 V2000
    0.5880    1.8287    2.7255 C   0  0  0  0  0
   -0.4409    0.9314    3.3504 C   0  0  0  0  0
    0.2239    0.5219    2.0558 C   0  0  0  0  0
    1.2181   -0.6176    2.0298 C   0  0  0  0  0
    0.5964   -1.8890    1.4794 C   0  0  0  0  0
    0.1026   -1.9669    0.1659 C   0  0  0  0  0
   -0.4397   -3.1569   -0.3242 C   0  0  0  0  0
   -0.4892   -4.2880    0.4870 C   0  0  0  0  0
    0.0013   -4.2305    1.7892 C   0  0  0  0  0
    0.5398   -3.0401    2.2823 C   0  0  0  0  0
    2.3680   -0.2241    1.2510 N   0  0  0  0  0
    3.6309   -0.5809    1.6024 C   0  0  0  0  0
    3.9272   -1.2612    2.5735 O   0  0  0  0  0
    4.5147   -0.0190    0.7403 O   0  0  0  0  0
    5.8937   -0.0637    1.1413 C   0  0  0  0  0
    6.7496   -0.7137    0.0621 C   0  0  0  0  0
    6.4574   -2.2073   -0.1018 C   0  0  0  0  0
    7.4420   -2.8545   -1.0153 C   0  0  0  0  0
    8.3766   -3.8475   -0.8101 C   0  0  0  0  0
    9.0840   -4.1007   -1.9571 N   0  0  0  0  0
    8.5887   -3.2843   -2.8571 C   0  0  0  0  0
    7.5819   -2.5207   -2.3403 N   0  0  0  0  0
    0.2470    2.7478    2.2620 H   0  0  0  0  0
    1.5530    1.9120    3.2136 H   0  0  0  0  0
   -1.4784    1.2441    3.3127 H   0  0  0  0  0
   -0.1706    0.4176    4.2666 H   0  0  0  0  0
   -0.3647    0.5998    1.1488 H   0  0  0  0  0
    1.5573   -0.8061    3.0569 H   0  0  0  0  0
    0.1430   -1.1008   -0.4896 H   0  0  0  0  0
   -0.8174   -3.2031   -1.3422 H   0  0  0  0  0
   -0.9030   -5.2165    0.1027 H   0  0  0  0  0
   -0.0265   -5.1150    2.4204 H   0  0  0  0  0
    0.9325   -3.0217    3.2974 H   0  0  0  0  0
    2.2565    0.3290    0.4166 H   0  0  0  0  0
    6.0512   -0.5602    2.1050 H   0  0  0  0  0
    6.2119    0.9774    1.2646 H   0  0  0  0  0
    7.8059   -0.5698    0.3218 H   0  0  0  0  0
    6.5777   -0.2039   -0.8939 H   0  0  0  0  0
    5.4438   -2.3571   -0.4917 H   0  0  0  0  0
    6.4992   -2.7012    0.8771 H   0  0  0  0  0
    8.5819   -4.3898    0.1043 H   0  0  0  0  0
    8.9131   -3.2017   -3.8858 H   0  0  0  0  0
    7.0531   -1.8217   -2.8430 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL128585

>  <PubChem CID>
11748564

>  <Formula>
C17H21N3O2

>  <Molecular Weight>
299.374000

>  <IUPAC Name>
3-(1H-imidazol-5-yl)propyl N-[cyclopropyl(phenyl)methyl]carbamate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC1C(C2=CC=CC=C2)NC(=O)OCCCC3=CN=CN3

>  <Isomeric SMILES>
C1CC1C(C2=CC=CC=C2)NC(=O)OCCCC3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C17H21N3O2/c21-17(22-10-4-7-15-11-18-12-19-15)20-16(14-8-9-14)13-5-2-1-3-6-13/h1-3,5-6,11-12,14,16H,4,7-10H2,(H,18,19)(H,20,21)

>  <InChI Key>
AISUIUPQHGHDCK-UHFFFAOYSA-N

