
 MLS002473569

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.2856    0.2493    0.0608 C   0  0  0  0  0
    2.7057    0.0032    0.0545 N   0  0  0  0  0
    3.6802    0.9605    0.0299 C   0  0  0  0  0
    4.8811    0.4263    0.0237 N   0  0  0  0  0
    4.6703   -0.9298    0.0475 C   0  0  0  0  0
    3.3236   -1.2196    0.0635 C   0  0  0  0  0
    2.6974   -2.4928    0.0743 C   0  0  0  0  0
    2.1888   -3.5804    0.0571 C   0  0  0  0  0
    1.6314   -4.9024   -0.0004 C   0  0  0  0  0
    0.2720   -5.1762   -0.0153 C   0  0  0  0  0
    0.0096   -6.8743   -0.0886 S   0  0  0  0  0
    1.6842   -7.2422   -0.0614 C   0  0  0  0  0
    2.4594   -6.0842   -0.0405 C   0  0  0  0  0
    3.8755   -6.2292   -0.0505 C   0  0  0  0  0
    4.4655   -7.4958   -0.0773 C   0  0  0  0  0
    3.6619   -8.6281   -0.0590 C   0  0  0  0  0
    2.2689   -8.5224   -0.0618 C   0  0  0  0  0
    5.8123   -7.7369   -0.0865 O   0  0  0  0  0
    6.6247   -6.6988   -0.6250 C   0  0  0  0  0
   -0.8977   -4.2709   -0.0028 C   0  0  0  0  0
   -0.8932   -3.0824   -0.7525 C   0  0  0  0  0
   -1.9846   -2.2082   -0.7304 C   0  0  0  0  0
   -3.1122   -2.5351    0.0231 C   0  0  0  0  0
   -3.1471   -3.7078    0.7753 C   0  0  0  0  0
   -2.0425   -4.5658    0.7614 C   0  0  0  0  0
   -4.4910   -1.4151    0.0634 S   0  0  0  0  0
   -5.2734   -1.7234    1.2449 O   0  0  0  0  0
   -3.9640   -0.0807   -0.1528 O   0  0  0  0  0
   -5.4370   -1.8794   -1.3633 C   0  0  0  0  0
    1.1007    1.3257    0.1029 H   0  0  0  0  0
    0.8502   -0.2346    0.9385 H   0  0  0  0  0
    0.8603   -0.1622   -0.8581 H   0  0  0  0  0
    3.4661    2.0216    0.0162 H   0  0  0  0  0
    5.5007   -1.6237    0.0478 H   0  0  0  0  0
    4.4829   -5.3310   -0.0210 H   0  0  0  0  0
    4.1228   -9.6134   -0.0571 H   0  0  0  0  0
    1.6517   -9.4164   -0.0648 H   0  0  0  0  0
    7.6412   -7.0906   -0.7281 H   0  0  0  0  0
    6.6684   -5.8390    0.0506 H   0  0  0  0  0
    6.2786   -6.4008   -1.6210 H   0  0  0  0  0
   -0.0370   -2.8223   -1.3710 H   0  0  0  0  0
   -1.9430   -1.2820   -1.2997 H   0  0  0  0  0
   -4.0148   -3.9610    1.3814 H   0  0  0  0  0
   -2.0863   -5.4682    1.3692 H   0  0  0  0  0
   -4.8257   -1.7413   -2.2571 H   0  0  0  0  0
   -6.3159   -1.2328   -1.4122 H   0  0  0  0  0
   -5.7477   -2.9209   -1.2621 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  7  8  3  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 45  1  0  0  0
 29 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
MLS002473569

>  <PubChem CID>
44202221

>  <Formula>
C22H18N2O3S2

>  <Molecular Weight>
422.517000

>  <IUPAC Name>
5-[2-[5-methoxy-2-(4-methylsulfonylphenyl)-1-benzothiophen-3-yl]ethynyl]-1-methylimidazole

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C=NC=C1C#CC2=C(SC3=C2C=C(C=C3)OC)C4=CC=C(C=C4)S(=O)(=O)C

>  <Isomeric SMILES>
CN1C=NC=C1C#CC2=C(SC3=C2C=C(C=C3)OC)C4=CC=C(C=C4)S(=O)(=O)C

>  <InChI Std. ID>
InChI=1S/C22H18N2O3S2/c1-24-14-23-13-16(24)6-10-19-20-12-17(27-2)7-11-21(20)28-22(19)15-4-8-18(9-5-15)29(3,25)26/h4-5,7-9,11-14H,1-3H3

>  <InChI Key>
AAHMFTBCVJDHBJ-UHFFFAOYSA-N

