
 CHEMBL130746

 67 71  0  0  0  0  0  0  0  0999 V2000
   -0.8687    0.6186   -0.7307 C   0  0  0  0  0
    0.2230    1.0305    0.2450 C   0  0  0  0  0
    1.3277    1.8216   -0.4548 C   0  0  0  0  0
    2.4500    2.2061    0.5160 C   0  0  0  0  0
    3.5610    2.9047   -0.2049 C   0  0  0  0  0
    4.2090    2.3867   -1.2279 N   0  0  0  0  0
    5.1053    3.3365   -1.6287 C   0  0  0  0  0
    5.0464    4.4642   -0.8176 C   0  0  0  0  0
    4.0712    4.1510    0.1116 N   0  0  0  0  0
    3.6007    5.0256    1.1765 C   0  0  0  0  0
    4.1474    4.7201    2.5548 C   0  0  0  0  0
    3.7458    5.5486    3.6116 C   0  0  0  0  0
    4.2576    5.3705    4.9017 C   0  0  0  0  0
    5.1708    4.3436    5.2005 C   0  0  0  0  0
    5.5194    3.4804    4.1517 C   0  0  0  0  0
    5.0364    3.6776    2.8470 C   0  0  0  0  0
    5.7146    4.2079    6.5773 C   0  0  0  0  0
    4.7958    4.2455    7.6554 C   0  0  0  0  0
    5.2053    4.1946    8.9900 C   0  0  0  0  0
    6.5528    4.0882    9.2927 C   0  0  0  0  0
    7.4826    4.0136    8.2583 C   0  0  0  0  0
    7.0884    4.0694    6.9013 C   0  0  0  0  0
    8.1571    3.9843    5.9099 C   0  0  0  0  0
    9.2230    3.1685    6.0359 N   0  0  0  0  0
    9.8800    3.4582    4.9047 N   0  0  0  0  0
    9.3226    4.3892    4.1251 N   0  0  0  0  0
    8.2183    4.7457    4.7668 N   0  0  0  0  0
    5.8625    5.5913   -1.0451 C   0  0  0  0  0
    6.7244    5.5666   -2.1621 C   0  0  0  0  0
    6.8040    4.4171   -2.9503 C   0  0  0  0  0
    6.0046    3.2965   -2.6970 C   0  0  0  0  0
    7.4791    6.7388   -2.4363 N   0  0  0  0  0
    8.1511    7.0220   -3.6119 C   0  0  0  0  0
    8.1437    6.2972   -4.6049 O   0  0  0  0  0
    8.8477    8.2323   -3.6261 N   0  0  0  0  0
    8.7920    9.2446   -2.5874 C   0  0  0  0  0
    9.4189    8.6520   -4.8996 C   0  0  0  0  0
   -1.6588    0.0713   -0.2074 H   0  0  0  0  0
   -0.4682   -0.0320   -1.5150 H   0  0  0  0  0
   -1.3202    1.4938   -1.2090 H   0  0  0  0  0
    0.6452    0.1317    0.7090 H   0  0  0  0  0
   -0.2171    1.6350    1.0461 H   0  0  0  0  0
    0.9042    2.7277   -0.9071 H   0  0  0  0  0
    1.7343    1.2203   -1.2783 H   0  0  0  0  0
    2.8623    1.3012    0.9787 H   0  0  0  0  0
    2.0380    2.8138    1.3265 H   0  0  0  0  0
    2.5059    4.9725    1.1827 H   0  0  0  0  0
    3.8691    6.0524    0.9040 H   0  0  0  0  0
    3.0430    6.3618    3.4385 H   0  0  0  0  0
    3.9439    6.0650    5.6791 H   0  0  0  0  0
    6.2025    2.6510    4.3251 H   0  0  0  0  0
    5.3915    3.0014    2.0711 H   0  0  0  0  0
    3.7270    4.3163    7.4555 H   0  0  0  0  0
    4.4681    4.2406    9.7878 H   0  0  0  0  0
    6.8842    4.0574   10.3276 H   0  0  0  0  0
    8.5380    3.9218    8.5140 H   0  0  0  0  0
   10.7529    3.0022    4.6530 H   0  0  0  0  0
    5.8002    6.4603   -0.3997 H   0  0  0  0  0
    7.4907    4.3464   -3.7886 H   0  0  0  0  0
    6.0643    2.4168   -3.3277 H   0  0  0  0  0
    7.3767    7.4895   -1.7762 H   0  0  0  0  0
    7.8046    9.7142   -2.6081 H   0  0  0  0  0
    9.5621   10.0032   -2.7556 H   0  0  0  0  0
    8.9641    8.7905   -1.6089 H   0  0  0  0  0
    9.6003    7.8070   -5.5709 H   0  0  0  0  0
   10.3752    9.1536   -4.7230 H   0  0  0  0  0
    8.7226    9.3424   -5.3839 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  7 31  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  2  0  0  0
 13 50  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 52  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 56  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
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 37  1  0  0  0
 35 36  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 36 64  1  0  0  0
 37 65  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL130746

>  <PubChem CID>
10345638

>  <Formula>
C28H30N8O

>  <Molecular Weight>
494.603000

>  <IUPAC Name>
3-[2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,1-dimethylurea

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C28H30N8O/c1-4-5-10-26-30-24-16-15-21(29-28(37)35(2)3)17-25(24)36(26)18-19-11-13-20(14-12-19)22-8-6-7-9-23(22)27-31-33-34-32-27/h6-9,11-17H,4-5,10,18H2,1-3H3,(H,29,37)(H,31,32,33,34)

>  <InChI Key>
BZCOMIFWYBGIRV-UHFFFAOYSA-N

