
 CHEMBL491041

 61 65  0  0  0  0  0  0  0  0999 V2000
    3.7443   -1.1274    1.2868 C   0  0  0  0  0
    4.1273   -0.1305    2.2750 N   0  0  0  0  0
    4.3811   -0.5932    3.6385 C   0  0  0  0  0
    5.7787   -1.1398    3.8311 C   0  0  0  0  0
    6.7195   -0.4298    4.5873 C   0  0  0  0  0
    8.0199   -0.9226    4.7670 C   0  0  0  0  0
    8.4228   -2.1319    4.1806 C   0  0  0  0  0
    7.4717   -2.8352    3.4232 C   0  0  0  0  0
    6.1679   -2.3557    3.2596 C   0  0  0  0  0
    9.7849   -2.6931    4.3014 C   0  0  0  0  0
   10.2004   -3.7592    3.6383 N   0  0  0  0  0
   11.5164   -4.0384    3.9406 C   0  0  0  0  0
   12.1071   -3.1912    4.8486 C   0  0  0  0  0
   10.9791   -2.0049    5.3443 S   0  0  0  0  0
    4.5394    1.1588    1.9369 C   0  0  0  0  0
    4.8826    1.9810    2.7913 O   0  0  0  0  0
    4.4843    1.5456    0.4495 C   0  0  0  0  0
    5.4259    2.5961    0.1320 N   0  0  0  0  0
    6.7323    2.3060   -0.1880 C   0  0  0  0  0
    7.1267    1.1465   -0.2959 O   0  0  0  0  0
    7.5530    3.4856   -0.4301 C   0  0  0  0  0
    7.0641    4.7138   -0.3237 N   0  0  0  0  0
    8.0526    5.5496   -0.7736 C   0  0  0  0  0
    8.0420    6.9459   -0.9136 C   0  0  0  0  0
    9.1639    7.5797   -1.4606 C   0  0  0  0  0
   10.2753    6.8382   -1.8597 C   0  0  0  0  0
   10.3096    5.4472   -1.7113 C   0  0  0  0  0
    9.1811    4.8312   -1.1533 C   0  0  0  0  0
    8.8691    3.5205   -0.8483 N   0  0  0  0  0
    9.7599    2.3842   -1.0340 C   0  0  0  0  0
   10.6330    2.1452    0.1750 C   0  0  0  0  0
   10.1841    1.3522    1.2413 C   0  0  0  0  0
   10.9958    1.1365    2.3572 C   0  0  0  0  0
   12.2633    1.7094    2.4240 C   0  0  0  0  0
   12.7218    2.5004    1.3742 C   0  0  0  0  0
   11.9126    2.7167    0.2571 C   0  0  0  0  0
    3.1009   -0.6778    0.5258 H   0  0  0  0  0
    3.1882   -1.9397    1.7639 H   0  0  0  0  0
    4.6446   -1.5219    0.8077 H   0  0  0  0  0
    3.6419   -1.3590    3.9026 H   0  0  0  0  0
    4.2099    0.2381    4.3342 H   0  0  0  0  0
    6.4497    0.5249    5.0372 H   0  0  0  0  0
    8.7046   -0.3265    5.3642 H   0  0  0  0  0
    7.7473   -3.7745    2.9451 H   0  0  0  0  0
    5.4683   -2.9420    2.6710 H   0  0  0  0  0
   12.0014   -4.8818    3.4644 H   0  0  0  0  0
   13.1162   -3.2141    5.2331 H   0  0  0  0  0
    3.4791    1.9143    0.2231 H   0  0  0  0  0
    4.7074    0.6888   -0.1904 H   0  0  0  0  0
    5.2335    3.5601    0.3889 H   0  0  0  0  0
    7.1693    7.5151   -0.6133 H   0  0  0  0  0
    9.1629    8.6602   -1.5821 H   0  0  0  0  0
   11.1322    7.3492   -2.2942 H   0  0  0  0  0
   11.1780    4.8821   -2.0291 H   0  0  0  0  0
   10.3784    2.5854   -1.9172 H   0  0  0  0  0
    9.1828    1.4936   -1.2896 H   0  0  0  0  0
    9.1999    0.8875    1.2146 H   0  0  0  0  0
   10.6340    0.5192    3.1746 H   0  0  0  0  0
   12.8921    1.5402    3.2939 H   0  0  0  0  0
   13.7096    2.9510    1.4245 H   0  0  0  0  0
   12.2952    3.3361   -0.5495 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 15  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 29  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 28  2  0  0  0
 27 54  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 57  1  0  0  0
 33 34  2  0  0  0
 33 58  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 35 36  2  0  0  0
 35 60  1  0  0  0
 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL491041

>  <PubChem CID>
44580012

>  <Formula>
C28H25N5O2S

>  <Molecular Weight>
495.601000

>  <IUPAC Name>
1-benzyl-N-[2-[methyl-[[4-(1,3-thiazol-2-yl)phenyl]methyl]amino]-2-oxoethyl]benzimidazole-2-carboxamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(CC1=CC=C(C=C1)C2=NC=CS2)C(=O)CNC(=O)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5

>  <Isomeric SMILES>
CN(CC1=CC=C(C=C1)C2=NC=CS2)C(=O)CNC(=O)C3=NC4=CC=CC=C4N3CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C28H25N5O2S/c1-32(18-21-11-13-22(14-12-21)28-29-15-16-36-28)25(34)17-30-27(35)26-31-23-9-5-6-10-24(23)33(26)19-20-7-3-2-4-8-20/h2-16H,17-19H2,1H3,(H,30,35)

>  <InChI Key>
KMYYXNZFDDEWMA-UHFFFAOYSA-N

