
 CHEMBL313987

 37 39  0  0  0  0  0  0  0  0999 V2000
   -1.2480   -1.1096    2.0768 C   0  0  0  0  0
    0.1331   -1.0857    1.8578 C   0  0  0  0  0
    0.7347    0.0030    1.2138 C   0  0  0  0  0
   -0.0772    1.0620    0.7845 C   0  0  0  0  0
   -1.4641    1.0372    0.9857 C   0  0  0  0  0
   -2.0469   -0.0495    1.6451 C   0  0  0  0  0
   -2.2574    2.1988    0.5043 C   0  0  0  0  0
   -1.7343    3.2825    0.2779 O   0  0  0  0  0
   -3.5920    2.0077    0.2803 N   0  0  0  0  0
    2.1745    0.0621    0.9971 C   0  0  0  0  0
    3.0517    1.1329    0.9442 C   0  0  0  0  0
    4.3322    0.7277    0.6681 N   0  0  0  0  0
    4.2491   -0.5712    0.5435 C   0  0  0  0  0
    2.9815   -1.0268    0.7534 N   0  0  0  0  0
    5.4959   -1.6767    0.1193 S   0  0  0  0  0
    6.9555   -0.5836    0.0229 C   0  0  0  0  0
    6.9325    0.4871   -1.0737 C   0  0  0  0  0
    6.7340   -0.0455   -2.4497 C   0  0  0  0  0
    7.4966   -0.8619   -3.2557 C   0  0  0  0  0
    6.8901   -1.0556   -4.4698 N   0  0  0  0  0
    5.7722   -0.3695   -4.4123 C   0  0  0  0  0
    5.6275    0.2532   -3.2063 N   0  0  0  0  0
   -1.6977   -1.9494    2.6012 H   0  0  0  0  0
    0.7314   -1.9149    2.2288 H   0  0  0  0  0
    0.3635    1.9187    0.2766 H   0  0  0  0  0
   -3.1115   -0.0748    1.8588 H   0  0  0  0  0
   -4.0202    1.0964    0.2329 H   0  0  0  0  0
   -4.0897    2.7844   -0.1368 H   0  0  0  0  0
    2.8203    2.1818    1.0875 H   0  0  0  0  0
    2.6984   -1.9925    0.6867 H   0  0  0  0  0
    7.8213   -1.2377   -0.1323 H   0  0  0  0  0
    7.0979   -0.1046    0.9983 H   0  0  0  0  0
    7.8931    1.0181   -1.0505 H   0  0  0  0  0
    6.1797    1.2519   -0.8567 H   0  0  0  0  0
    8.4511   -1.3187   -3.0278 H   0  0  0  0  0
    5.0377   -0.2860   -5.2019 H   0  0  0  0  0
    4.8485    0.8332   -2.9235 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 10  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 26  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 14 30  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 22 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL313987

>  <PubChem CID>
11723102

>  <Formula>
C15H15N5OS

>  <Molecular Weight>
313.379000

>  <IUPAC Name>
3-[2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazol-5-yl]benzamide

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=CC(=C1)C(=O)N)C2=CN=C(N2)SCCC3=CN=CN3

>  <Isomeric SMILES>
C1=CC(=CC(=C1)C(=O)N)C2=CN=C(N2)SCCC3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C15H15N5OS/c16-14(21)11-3-1-2-10(6-11)13-8-18-15(20-13)22-5-4-12-7-17-9-19-12/h1-3,6-9H,4-5H2,(H2,16,21)(H,17,19)(H,18,20)

>  <InChI Key>
DBJHAXOSSZFVGL-UHFFFAOYSA-N

