
 CHEMBL245644

 56 60  0  0  0  0  0  0  0  0999 V2000
    2.7769    3.4775    1.4023 C   0  0  0  0  0
    2.7039    1.9577    1.3804 C   0  0  0  0  0
    3.2985    1.3332    0.1184 C   0  0  0  0  0
    4.7707    1.5764   -0.0197 C   0  0  0  0  0
    5.2650    2.6423   -0.6077 N   0  0  0  0  0
    6.6135    2.5812   -0.4218 C   0  0  0  0  0
    7.5653    3.5278   -0.8353 C   0  0  0  0  0
    8.8993    3.3553   -0.4855 C   0  0  0  0  0
    9.2685    2.2699    0.2984 C   0  0  0  0  0
    8.3303    1.3032    0.7360 C   0  0  0  0  0
    6.9873    1.4444    0.3081 C   0  0  0  0  0
    5.7934    0.7369    0.4103 N   0  0  0  0  0
    5.5910   -0.6466    0.8340 C   0  0  0  0  0
    5.6724   -1.6290   -0.3198 C   0  0  0  0  0
    6.6991   -2.5786   -0.3989 C   0  0  0  0  0
    6.7919   -3.4660   -1.4836 C   0  0  0  0  0
    5.8477   -3.4258   -2.5165 C   0  0  0  0  0
    4.7777   -2.5406   -2.4020 C   0  0  0  0  0
    4.7054   -1.6438   -1.3331 C   0  0  0  0  0
    5.9469   -4.3046   -3.6390 N   0  0  0  0  0
    6.5407   -5.5593   -3.5907 C   0  0  0  0  0
    6.2724   -6.2384   -4.7570 C   0  0  0  0  0
    5.5502   -5.3605   -5.5870 C   0  0  0  0  0
    5.4347   -4.1496   -4.9248 C   0  0  0  0  0
    4.9126   -2.9168   -5.5835 C   0  0  0  0  0
    4.2283   -2.9435   -6.7407 N   0  0  0  0  0
    3.9744   -1.6362   -6.8931 N   0  0  0  0  0
    4.4711   -0.8273   -5.9535 N   0  0  0  0  0
    5.0933   -1.6405   -5.1131 N   0  0  0  0  0
    8.8239    0.2515    1.6503 C   0  0  0  0  0
    8.5512   -0.9332    1.5919 O   0  0  0  0  0
    9.6409    0.8363    2.5654 O   0  0  0  0  0
   10.2459   -0.0429    3.5157 C   0  0  0  0  0
    2.2189    3.8664    2.2598 H   0  0  0  0  0
    2.3448    3.9076    0.4932 H   0  0  0  0  0
    3.8099    3.8259    1.4943 H   0  0  0  0  0
    1.6489    1.6641    1.4409 H   0  0  0  0  0
    3.1988    1.5561    2.2722 H   0  0  0  0  0
    2.7930    1.7411   -0.7667 H   0  0  0  0  0
    3.0614    0.2686    0.1346 H   0  0  0  0  0
    7.2453    4.3905   -1.4103 H   0  0  0  0  0
    9.6419    4.0838   -0.8001 H   0  0  0  0  0
   10.3149    2.1768    0.5883 H   0  0  0  0  0
    4.6052   -0.7221    1.3056 H   0  0  0  0  0
    6.2925   -0.8746    1.6343 H   0  0  0  0  0
    7.4581   -2.6373    0.3776 H   0  0  0  0  0
    7.6397   -4.1455   -1.5088 H   0  0  0  0  0
    3.9610   -2.5278   -3.1178 H   0  0  0  0  0
    3.8681   -0.9560   -1.3306 H   0  0  0  0  0
    7.0417   -5.9082   -2.6987 H   0  0  0  0  0
    6.5728   -7.2533   -4.9840 H   0  0  0  0  0
    5.2142   -5.5570   -6.5982 H   0  0  0  0  0
    3.4293   -1.2753   -7.6709 H   0  0  0  0  0
   10.4545    0.5339    4.4212 H   0  0  0  0  0
   11.1932   -0.4111    3.1116 H   0  0  0  0  0
    9.5955   -0.8794    3.7866 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
  3 40  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 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 49  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
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 22 23  1  0  0  0
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 26 27  1  0  0  0
 27 28  1  0  0  0
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 33 55  1  0  0  0
 33 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL245644

>  <PubChem CID>
44438865

>  <Formula>
C24H23N7O2

>  <Molecular Weight>
441.495000

>  <IUPAC Name>
methyl 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)pyrrol-1-yl]phenyl]methyl]benzimidazole-4-carboxylate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)N4C=CC=C4C5=NNN=N5)C(=O)OC

>  <Isomeric SMILES>
CCCC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)N4C=CC=C4C5=NNN=N5)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C24H23N7O2/c1-3-6-21-25-19-8-4-7-18(24(32)33-2)22(19)31(21)15-16-10-12-17(13-11-16)30-14-5-9-20(30)23-26-28-29-27-23/h4-5,7-14H,3,6,15H2,1-2H3,(H,26,27,28,29)

>  <InChI Key>
FDFGUMJFQZVBLS-UHFFFAOYSA-N

