
 CHEMBL88048

 47 50  0  0  0  0  0  0  0  0999 V2000
   -0.3007   -2.1086    2.8534 C   0  0  0  0  0
    0.0719   -0.8477    3.3241 C   0  0  0  0  0
    1.3364   -0.3388    3.0311 C   0  0  0  0  0
    2.2226   -1.1064    2.2701 C   0  0  0  0  0
    1.8553   -2.3680    1.7917 C   0  0  0  0  0
    0.5863   -2.8662    2.0878 C   0  0  0  0  0
    3.8404   -0.4682    1.9030 S   0  0  0  0  0
    3.7278    0.9750    1.8378 O   0  0  0  0  0
    4.7358   -1.1079    2.8499 O   0  0  0  0  0
    4.1441   -1.0203    0.3949 O   0  0  0  0  0
    5.4267   -1.1438   -0.0727 C   0  0  0  0  0
    6.5000   -0.3711    0.3645 C   0  0  0  0  0
    7.7825   -0.6124   -0.1358 C   0  0  0  0  0
    8.0073   -1.6149   -1.0895 C   0  0  0  0  0
    6.9120   -2.3447   -1.5646 C   0  0  0  0  0
    5.6289   -2.1087   -1.0603 C   0  0  0  0  0
    9.3554   -1.8954   -1.5667 C   0  0  0  0  0
    9.8528   -2.3332   -2.7828 C   0  0  0  0  0
   11.2241   -2.4398   -2.7621 N   0  0  0  0  0
   11.5614   -2.1087   -1.5422 C   0  0  0  0  0
   10.4811   -1.7909   -0.7804 N   0  0  0  0  0
   13.1388   -2.0303   -0.8587 S   0  0  0  0  0
   14.1376   -1.8749   -2.3714 C   0  0  0  0  0
   15.6102   -1.6944   -2.0023 C   0  0  0  0  0
   16.4669   -1.4823   -3.2031 C   0  0  0  0  0
   17.4562   -2.2519   -3.7764 C   0  0  0  0  0
   17.9798   -1.6336   -4.8816 N   0  0  0  0  0
   17.3269   -0.4997   -4.9870 C   0  0  0  0  0
   16.4053   -0.3579   -3.9901 N   0  0  0  0  0
   -1.2869   -2.5036    3.0875 H   0  0  0  0  0
   -0.6238   -0.2648    3.9230 H   0  0  0  0  0
    1.6245    0.6423    3.4024 H   0  0  0  0  0
    2.5460   -2.9712    1.2081 H   0  0  0  0  0
    0.2906   -3.8496    1.7286 H   0  0  0  0  0
    6.3739    0.4211    1.0978 H   0  0  0  0  0
    8.5999    0.0057    0.2283 H   0  0  0  0  0
    7.0471   -3.1233   -2.3123 H   0  0  0  0  0
    4.7930   -2.6983   -1.4284 H   0  0  0  0  0
    9.2937   -2.5608   -3.6814 H   0  0  0  0  0
   10.5171   -1.5286    0.1937 H   0  0  0  0  0
   13.7792   -1.0080   -2.9389 H   0  0  0  0  0
   14.0055   -2.7654   -2.9963 H   0  0  0  0  0
   15.9689   -2.5800   -1.4610 H   0  0  0  0  0
   15.7371   -0.8365   -1.3297 H   0  0  0  0  0
   17.8212   -3.2180   -3.4507 H   0  0  0  0  0
   17.4760    0.2493   -5.7531 H   0  0  0  0  0
   15.7882    0.4333   -3.8667 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7 10  1  0  0  0
  7  9  2  0  0  0
  7  8  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL88048

>  <PubChem CID>
23277107

>  <Formula>
C20H18N4O3S2

>  <Molecular Weight>
426.509000

>  <IUPAC Name>
[4-[2-[2-(1H-imidazol-5-yl)ethylsulfanyl]-1H-imidazol-5-yl]phenyl] benzenesulfonate

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C3=CN=C(N3)SCCC4=CN=CN4

>  <Isomeric SMILES>
C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)C3=CN=C(N3)SCCC4=CN=CN4

>  <InChI Std. ID>
InChI=1S/C20H18N4O3S2/c25-29(26,18-4-2-1-3-5-18)27-17-8-6-15(7-9-17)19-13-22-20(24-19)28-11-10-16-12-21-14-23-16/h1-9,12-14H,10-11H2,(H,21,23)(H,22,24)

>  <InChI Key>
CMUOXPNQSSULRS-UHFFFAOYSA-N

