
 CHEMBL299753

 61 65  0  0  0  0  0  0  0  0999 V2000
    3.4593   -0.5315    3.2060 C   0  0  0  0  0
    3.7301   -0.1768    1.7534 C   0  0  0  0  0
    4.1043    1.2972    1.5922 C   0  0  0  0  0
    4.4926    1.6059    0.1463 C   0  0  0  0  0
    4.9331    3.0242   -0.0254 C   0  0  0  0  0
    4.1070    4.0527   -0.0259 N   0  0  0  0  0
    4.8735    5.1571   -0.2754 C   0  0  0  0  0
    6.2053    4.8062   -0.4642 C   0  0  0  0  0
    6.2344    3.4450   -0.2263 N   0  0  0  0  0
    7.4464    2.6358   -0.1729 C   0  0  0  0  0
    7.9897    2.5821    1.2347 C   0  0  0  0  0
    7.7274    1.4831    2.0592 C   0  0  0  0  0
    8.0637    1.5190    3.4158 C   0  0  0  0  0
    8.6877    2.6434    3.9785 C   0  0  0  0  0
    9.0335    3.7000    3.1268 C   0  0  0  0  0
    8.6841    3.6728    1.7754 C   0  0  0  0  0
    8.9487    2.7139    5.4282 C   0  0  0  0  0
    9.8185    1.7570    5.9934 C   0  0  0  0  0
   10.1259    1.7608    7.3543 C   0  0  0  0  0
    9.5755    2.7277    8.1842 C   0  0  0  0  0
    8.7173    3.6893    7.6522 C   0  0  0  0  0
    8.3848    3.6949    6.2823 C   0  0  0  0  0
    7.4461    4.7149    5.8188 C   0  0  0  0  0
    7.3811    5.9653    6.3190 N   0  0  0  0  0
    6.3763    6.4640    5.5832 N   0  0  0  0  0
    5.8245    5.6290    4.7003 N   0  0  0  0  0
    6.4933    4.4959    4.8503 N   0  0  0  0  0
    7.1911    5.7436   -0.7970 C   0  0  0  0  0
    6.7861    7.0755   -0.9322 C   0  0  0  0  0
    5.4485    7.4514   -0.7412 C   0  0  0  0  0
    4.4824    6.4975   -0.3882 C   0  0  0  0  0
    4.9890    8.8453   -0.9679 C   0  0  0  0  0
    3.9253    9.2889   -0.5701 O   0  0  0  0  0
    5.8759    9.4896   -1.7677 O   0  0  0  0  0
    5.4076   10.7409   -2.2666 C   0  0  0  0  0
    3.1710   -1.5842    3.2910 H   0  0  0  0  0
    2.6486    0.0784    3.6165 H   0  0  0  0  0
    4.3531   -0.3752    3.8189 H   0  0  0  0  0
    2.8399   -0.3993    1.1537 H   0  0  0  0  0
    4.5403   -0.8130    1.3784 H   0  0  0  0  0
    4.9293    1.5454    2.2682 H   0  0  0  0  0
    3.2583    1.9270    1.8953 H   0  0  0  0  0
    3.6216    1.4407   -0.5011 H   0  0  0  0  0
    5.2583    0.9051   -0.1982 H   0  0  0  0  0
    8.1855    3.0700   -0.8552 H   0  0  0  0  0
    7.2242    1.6378   -0.5618 H   0  0  0  0  0
    7.2057    0.6105    1.6735 H   0  0  0  0  0
    7.7888    0.6762    4.0473 H   0  0  0  0  0
    9.5339    4.5815    3.5218 H   0  0  0  0  0
    8.9177    4.5420    1.1676 H   0  0  0  0  0
   10.2735    0.9979    5.3583 H   0  0  0  0  0
   10.7967    1.0090    7.7617 H   0  0  0  0  0
    9.8098    2.7367    9.2455 H   0  0  0  0  0
    8.2905    4.4368    8.3194 H   0  0  0  0  0
    6.0482    7.4188    5.6895 H   0  0  0  0  0
    8.2258    5.4633   -0.9591 H   0  0  0  0  0
    7.5340    7.8193   -1.1998 H   0  0  0  0  0
    3.4426    6.7685   -0.2388 H   0  0  0  0  0
    6.2347   11.2245   -2.7935 H   0  0  0  0  0
    5.0797   11.3979   -1.4556 H   0  0  0  0  0
    4.5956   10.5710   -2.9812 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 28  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  2  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
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 17 22  1  0  0  0
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 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  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
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 26 27  2  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 32  1  0  0  0
 31 58  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 35 59  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL299753

>  <PubChem CID>
15069406

>  <Formula>
C27H26N6O2

>  <Molecular Weight>
466.545000

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

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C=CC(=C2)C(=O)OC

>  <Isomeric SMILES>
CCCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C=CC(=C2)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C27H26N6O2/c1-3-4-9-25-28-23-16-20(27(34)35-2)14-15-24(23)33(25)17-18-10-12-19(13-11-18)21-7-5-6-8-22(21)26-29-31-32-30-26/h5-8,10-16H,3-4,9,17H2,1-2H3,(H,29,30,31,32)

>  <InChI Key>
CRJSQWFUIIZWBT-UHFFFAOYSA-N

