
 CHEMBL1173061

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.4165   -0.0957   -1.0279 C   0  0  0  0  0
    3.3908    0.7779   -0.2325 C   0  0  0  0  0
    2.8599    1.1331    1.1720 C   0  0  0  0  0
    1.6254    2.0034    1.1420 C   0  0  0  0  0
    0.3465    1.4303    1.1768 C   0  0  0  0  0
   -0.7917    2.2327    1.0884 C   0  0  0  0  0
   -0.6635    3.6152    0.9715 C   0  0  0  0  0
    0.6026    4.1971    0.9547 C   0  0  0  0  0
    1.7422    3.3961    1.0437 C   0  0  0  0  0
    4.6465    0.0459   -0.1190 N   0  0  0  0  0
    5.8849    0.6297    0.0071 C   0  0  0  0  0
    5.9939    1.9436   -0.0291 N   0  0  0  0  0
    7.2370    2.5205    0.0999 C   0  0  0  0  0
    7.7075    3.8184    0.1483 C   0  0  0  0  0
    9.0771    3.8266    0.2678 N   0  0  0  0  0
    9.4942    2.5669    0.3156 N   0  0  0  0  0
    8.4071    1.7806    0.2382 N   0  0  0  0  0
    8.3513    0.3793    0.2794 C   0  0  0  0  0
    7.0994   -0.1735    0.1718 C   0  0  0  0  0
    7.1586   -1.8681    0.2370 S   0  0  0  0  0
    8.8752   -1.8486    0.4057 C   0  0  0  0  0
    9.3914   -0.5661    0.4147 C   0  0  0  0  0
    6.7665    5.2523    0.0811 S   0  0  0  0  0
    5.7579    5.1046    1.1142 O   0  0  0  0  0
    7.7157    6.3495    0.1017 O   0  0  0  0  0
    5.9703    5.2414   -1.5022 C   0  0  0  0  0
    6.5940    5.8536   -2.5933 C   0  0  0  0  0
    5.9355    5.8982   -3.8225 C   0  0  0  0  0
    4.6605    5.3437   -3.9550 C   0  0  0  0  0
    4.0379    4.7438   -2.8598 C   0  0  0  0  0
    4.6892    4.6967   -1.6285 C   0  0  0  0  0
    2.8738   -0.4334   -1.9649 H   0  0  0  0  0
    1.5080    0.4551   -1.2888 H   0  0  0  0  0
    2.1285   -0.9884   -0.4616 H   0  0  0  0  0
    3.5513    1.6945   -0.8132 H   0  0  0  0  0
    3.6385    1.6553    1.7446 H   0  0  0  0  0
    2.6527    0.2181    1.7428 H   0  0  0  0  0
    0.2276    0.3527    1.2633 H   0  0  0  0  0
   -1.7791    1.7787    1.1087 H   0  0  0  0  0
   -1.5502    4.2396    0.9007 H   0  0  0  0  0
    0.7037    5.2768    0.8761 H   0  0  0  0  0
    2.7224    3.8687    1.0442 H   0  0  0  0  0
    4.5816   -0.9469    0.0791 H   0  0  0  0  0
    9.4169   -2.7817    0.4890 H   0  0  0  0  0
   10.4469   -0.3388    0.5125 H   0  0  0  0  0
    7.5791    6.3060   -2.4949 H   0  0  0  0  0
    6.4100    6.3753   -4.6772 H   0  0  0  0  0
    4.1462    5.3881   -4.9125 H   0  0  0  0  0
    3.0411    4.3219   -2.9624 H   0  0  0  0  0
    4.1982    4.2345   -0.7769 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 19  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 46  1  0  0  0
 28 29  2  0  0  0
 28 47  1  0  0  0
 29 30  1  0  0  0
 29 48  1  0  0  0
 30 31  2  0  0  0
 30 49  1  0  0  0
 31 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1173061

>  <PubChem CID>
18560541

>  <Formula>
C22H19N5O2S2

>  <Molecular Weight>
449.547000

>  <IUPAC Name>


>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(CC1=CC=CC=C1)NC2=NC3=C(N=NN3C4=C2SC=C4)S(=O)(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
CC(CC1=CC=CC=C1)NC2=NC3=C(N=NN3C4=C2SC=C4)S(=O)(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C22H19N5O2S2/c1-15(14-16-8-4-2-5-9-16)23-20-19-18(12-13-30-19)27-21(24-20)22(25-26-27)31(28,29)17-10-6-3-7-11-17/h2-13,15H,14H2,1H3,(H,23,24)

>  <InChI Key>
AEIPBBCXMJIOKZ-UHFFFAOYSA-N

