
 CHEMBL71410

 54 58  0  0  0  0  0  0  0  0999 V2000
    8.7763    0.6202    3.7098 C   0  0  0  0  0
    8.2668    1.4637    2.5547 C   0  0  0  0  0
    7.1863    0.7689    1.8615 N   0  0  0  0  0
    6.5886    1.4416    0.8482 C   0  0  0  0  0
    6.5968    2.7409    0.6977 N   0  0  0  0  0
    5.9046    2.9926   -0.4469 C   0  0  0  0  0
    5.6252    4.2508   -1.0053 C   0  0  0  0  0
    4.9220    4.3300   -2.2033 C   0  0  0  0  0
    4.5183    3.1639   -2.8409 C   0  0  0  0  0
    4.7805    1.8842   -2.2975 C   0  0  0  0  0
    5.4638    1.8132   -1.0601 C   0  0  0  0  0
    5.8855    0.8228   -0.1771 N   0  0  0  0  0
    5.5474   -0.5972   -0.1856 C   0  0  0  0  0
    6.4916   -1.4596   -0.9946 C   0  0  0  0  0
    7.8761   -1.4550   -0.7791 C   0  0  0  0  0
    8.7262   -2.2625   -1.5421 C   0  0  0  0  0
    8.2221   -3.0947   -2.5505 C   0  0  0  0  0
    6.8328   -3.1524   -2.7200 C   0  0  0  0  0
    5.9817   -2.3515   -1.9493 C   0  0  0  0  0
    9.1419   -3.8420   -3.4279 C   0  0  0  0  0
    9.9491   -4.8501   -2.8579 C   0  0  0  0  0
   10.8608   -5.5778   -3.6258 C   0  0  0  0  0
   10.9822   -5.3200   -4.9851 C   0  0  0  0  0
   10.1885   -4.3374   -5.5755 C   0  0  0  0  0
    9.2698   -3.5852   -4.8154 C   0  0  0  0  0
    8.5016   -2.5516   -5.5061 C   0  0  0  0  0
    8.0680   -2.6616   -6.7775 N   0  0  0  0  0
    7.4557   -1.4787   -6.9218 N   0  0  0  0  0
    7.4806   -0.6680   -5.8623 N   0  0  0  0  0
    8.1670   -1.3385   -4.9485 N   0  0  0  0  0
    4.2826    0.7188   -3.0495 C   0  0  0  0  0
    3.7325   -0.2659   -2.6053 O   0  0  0  0  0
    4.4672    0.8818   -4.3768 O   0  0  0  0  0
    9.5970    1.1339    4.2202 H   0  0  0  0  0
    9.1466   -0.3483    3.3574 H   0  0  0  0  0
    7.9811    0.4331    4.4383 H   0  0  0  0  0
    9.0926    1.6533    1.8578 H   0  0  0  0  0
    7.9210    2.4285    2.9445 H   0  0  0  0  0
    7.3097   -0.2354    1.8074 H   0  0  0  0  0
    5.9617    5.1481   -0.4954 H   0  0  0  0  0
    4.6966    5.2998   -2.6381 H   0  0  0  0  0
    3.9767    3.2488   -3.7827 H   0  0  0  0  0
    4.5093   -0.6870   -0.5103 H   0  0  0  0  0
    5.5392   -0.9593    0.8493 H   0  0  0  0  0
    8.3308   -0.8071   -0.0364 H   0  0  0  0  0
    9.7992   -2.2066   -1.3679 H   0  0  0  0  0
    6.4000   -3.7992   -3.4808 H   0  0  0  0  0
    4.9092   -2.4158   -2.1260 H   0  0  0  0  0
    9.8664   -5.0747   -1.7953 H   0  0  0  0  0
   11.4756   -6.3439   -3.1599 H   0  0  0  0  0
   11.6942   -5.8780   -5.5879 H   0  0  0  0  0
   10.2997   -4.1443   -6.6417 H   0  0  0  0  0
    6.9960   -1.2093   -7.7866 H   0  0  0  0  0
    4.1603    0.0389   -4.7644 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL71410

>  <PubChem CID>
15654703

>  <Formula>
C24H21N7O2

>  <Molecular Weight>
439.479000

>  <IUPAC Name>
2-(ethylamino)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCNC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

>  <Isomeric SMILES>
CCNC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O

>  <InChI Std. ID>
InChI=1S/C24H21N7O2/c1-2-25-24-26-20-9-5-8-19(23(32)33)21(20)31(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-27-29-30-28-22/h3-13H,2,14H2,1H3,(H,25,26)(H,32,33)(H,27,28,29,30)

>  <InChI Key>
APMNCEGMCPPDAT-UHFFFAOYSA-N

