
 CHEMBL306670

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.2905   -1.1328    0.6267 C   0  0  0  0  0
    5.3559   -0.5509   -0.2905 C   0  0  0  0  0
    5.2186    0.9584   -0.5060 C   0  0  0  0  0
    5.3880    1.7696    0.7813 C   0  0  0  0  0
    5.3194    3.2410    0.5142 C   0  0  0  0  0
    4.2491    3.8425    0.0336 N   0  0  0  0  0
    4.5355    5.1794    0.0174 C   0  0  0  0  0
    3.7270    6.2549   -0.3783 C   0  0  0  0  0
    4.2336    7.5546   -0.2741 C   0  0  0  0  0
    5.5199    7.7775    0.2167 C   0  0  0  0  0
    6.3419    6.7148    0.6114 C   0  0  0  0  0
    5.8210    5.4187    0.4914 C   0  0  0  0  0
    6.3222    4.1596    0.7625 N   0  0  0  0  0
    7.6556    3.8889    1.2768 C   0  0  0  0  0
    8.6557    3.6745    0.1606 C   0  0  0  0  0
    8.8810    2.4001   -0.3731 C   0  0  0  0  0
    9.7997    2.2298   -1.4228 C   0  0  0  0  0
   10.5305    3.2929   -1.9596 C   0  0  0  0  0
   10.3010    4.5688   -1.4265 C   0  0  0  0  0
    9.3719    4.7568   -0.3797 C   0  0  0  0  0
   11.0287    5.7416   -1.9275 N   0  0  0  0  0
   10.8408    6.8272   -1.3630 O   0  0  0  0  0
   11.7991    5.5681   -2.8845 O   0  0  0  0  0
   11.4438    3.0247   -2.9414 O   0  0  0  0  0
    9.9746    0.8876   -1.9442 N   0  0  0  0  0
    9.6093    0.6760   -3.1067 O   0  0  0  0  0
   10.3958    0.0362   -1.1480 O   0  0  0  0  0
    4.3707   -2.2243    0.6522 H   0  0  0  0  0
    3.2857   -0.8744    0.2774 H   0  0  0  0  0
    4.4043   -0.7709    1.6530 H   0  0  0  0  0
    5.2871   -1.0486   -1.2651 H   0  0  0  0  0
    6.3487   -0.7808    0.1132 H   0  0  0  0  0
    4.2418    1.1728   -0.9583 H   0  0  0  0  0
    5.9724    1.2728   -1.2391 H   0  0  0  0  0
    6.3192    1.4831    1.2751 H   0  0  0  0  0
    4.5805    1.5281    1.4826 H   0  0  0  0  0
    2.7243    6.0708   -0.7481 H   0  0  0  0  0
    3.6131    8.3963   -0.5725 H   0  0  0  0  0
    5.8900    8.7980    0.2971 H   0  0  0  0  0
    7.3340    6.9095    1.0013 H   0  0  0  0  0
    7.6154    3.0226    1.9436 H   0  0  0  0  0
    7.9586    4.7330    1.9072 H   0  0  0  0  0
    8.3496    1.5334    0.0167 H   0  0  0  0  0
    9.2057    5.7556    0.0235 H   0  0  0  0  0
   11.8475    3.8497   -3.2897 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 44  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 24 45  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
M  CHG  4  21   1  23  -1  25   1  27  -1
M  END

>  <Chemical Name>
CHEMBL306670

>  <PubChem CID>
44309040

>  <Formula>
C18H18N4O5

>  <Molecular Weight>
370.365000

>  <IUPAC Name>
4-[(2-butylbenzimidazol-1-yl)methyl]-2,6-dinitrophenol

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC2=CC=CC=C2N1CC3=CC(=C(C(=C3)[N+](=O)[O-])O)[N+](=O)[O-]

>  <Isomeric SMILES>
CCCCC1=NC2=CC=CC=C2N1CC3=CC(=C(C(=C3)[N+](=O)[O-])O)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H18N4O5/c1-2-3-8-17-19-13-6-4-5-7-14(13)20(17)11-12-9-15(21(24)25)18(23)16(10-12)22(26)27/h4-7,9-10,23H,2-3,8,11H2,1H3

>  <InChI Key>
DJWBQMJYLVKFQE-UHFFFAOYSA-N

