
 CHEMBL319886

 61 63  0  0  0  0  0  0  0  0999 V2000
    0.7544    7.7824   -4.8514 C   0  0  0  0  0
    1.6988    6.5995   -4.7012 C   0  0  0  0  0
    3.1322    6.9862   -5.0689 C   0  0  0  0  0
    4.1301    5.8256   -4.9370 C   0  0  0  0  0
    4.2128    5.2160   -3.5994 N   0  0  0  0  0
    4.6314    6.1848   -2.5666 C   0  0  0  0  0
    4.8609    5.5192   -1.1890 C   0  0  0  0  0
    5.8409    4.4102   -1.1897 N   0  0  0  0  0
    5.4040    3.4463   -2.2279 C   0  0  0  0  0
    5.1395    4.0633   -3.6254 C   0  0  0  0  0
    7.2220    4.8657   -1.4517 C   0  0  0  0  0
    7.8146    5.7800   -0.3603 C   0  0  0  0  0
    9.1557    6.2302   -0.6864 N   0  0  0  0  0
    9.3901    7.2098   -1.6264 C   0  0  0  0  0
    8.4526    7.7356   -2.2289 O   0  0  0  0  0
   10.7288    7.5322   -1.8144 N   0  0  0  0  0
   11.2007    8.5319   -2.6941 C   0  0  0  0  0
   10.5127    9.3715   -3.5530 C   0  0  0  0  0
   11.2549   10.2546   -4.3434 C   0  0  0  0  0
   12.6573   10.2856   -4.2648 C   0  0  0  0  0
   13.3431    9.4378   -3.3907 C   0  0  0  0  0
   12.5940    8.5744   -2.6125 C   0  0  0  0  0
   13.0125    7.6239   -1.6665 N   0  0  0  0  0
   11.8710    6.9313   -1.1971 C   0  0  0  0  0
   11.8571    5.9802   -0.4251 O   0  0  0  0  0
   14.4037    7.2808   -1.4018 C   0  0  0  0  0
   14.6732    6.9802    0.0747 C   0  0  0  0  0
   14.8563    6.1161   -2.2809 C   0  0  0  0  0
   -0.2670    7.4882   -4.5905 H   0  0  0  0  0
    0.7494    8.1537   -5.8811 H   0  0  0  0  0
    1.0496    8.6046   -4.1912 H   0  0  0  0  0
    1.3587    5.7811   -5.3461 H   0  0  0  0  0
    1.6505    6.2408   -3.6673 H   0  0  0  0  0
    3.4589    7.8387   -4.4617 H   0  0  0  0  0
    3.1512    7.3333   -6.1101 H   0  0  0  0  0
    5.1186    6.1845   -5.2529 H   0  0  0  0  0
    3.8324    5.0526   -5.6575 H   0  0  0  0  0
    3.8474    6.9377   -2.4290 H   0  0  0  0  0
    5.5390    6.7170   -2.8769 H   0  0  0  0  0
    5.1295    6.2818   -0.4512 H   0  0  0  0  0
    3.9009    5.1189   -0.8332 H   0  0  0  0  0
    6.1362    2.6342   -2.3187 H   0  0  0  0  0
    4.4796    2.9671   -1.8777 H   0  0  0  0  0
    6.0983    4.3538   -4.0737 H   0  0  0  0  0
    4.7147    3.2793   -4.2644 H   0  0  0  0  0
    7.3050    5.3578   -2.4265 H   0  0  0  0  0
    7.8718    3.9819   -1.5098 H   0  0  0  0  0
    7.8699    5.2503    0.5964 H   0  0  0  0  0
    7.2039    6.6770   -0.2186 H   0  0  0  0  0
    9.9565    5.7589   -0.2694 H   0  0  0  0  0
    9.4310    9.3568   -3.6331 H   0  0  0  0  0
   10.7390   10.9227   -5.0306 H   0  0  0  0  0
   13.2134   10.9783   -4.8935 H   0  0  0  0  0
   14.4246    9.4720   -3.3428 H   0  0  0  0  0
   15.0175    8.1547   -1.6479 H   0  0  0  0  0
   14.2120    6.0412    0.3948 H   0  0  0  0  0
   14.2892    7.7822    0.7135 H   0  0  0  0  0
   15.7499    6.8904    0.2550 H   0  0  0  0  0
   14.2679    5.2138   -2.0850 H   0  0  0  0  0
   15.9114    5.8822   -2.1056 H   0  0  0  0  0
   14.7397    6.3634   -3.3418 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
 13 50  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 24  1  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
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 18 51  1  0  0  0
 19 20  2  0  0  0
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 21 22  2  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 26 55  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL319886

>  <PubChem CID>
10643950

>  <Formula>
C21H33N5O2

>  <Molecular Weight>
387.528000

>  <IUPAC Name>
N-[2-(4-butylpiperazin-1-yl)ethyl]-2-oxo-3-propan-2-ylbenzimidazole-1-carboxamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN1CCN(CC1)CCNC(=O)N2C3=CC=CC=C3N(C2=O)C(C)C

>  <Isomeric SMILES>
CCCCN1CCN(CC1)CCNC(=O)N2C3=CC=CC=C3N(C2=O)C(C)C

>  <InChI Std. ID>
InChI=1S/C21H33N5O2/c1-4-5-11-23-13-15-24(16-14-23)12-10-22-20(27)26-19-9-7-6-8-18(19)25(17(2)3)21(26)28/h6-9,17H,4-5,10-16H2,1-3H3,(H,22,27)

>  <InChI Key>
BVQMWXUNVFYVPB-UHFFFAOYSA-N

