
 CHEMBL3105479

 59 63  0  0  0  0  0  0  0  0999 V2000
    6.9157    3.2760   -0.5872 C   0  0  0  0  0
    6.0006    2.9417    0.5816 C   0  0  0  0  0
    4.5617    2.7542    0.1426 C   0  0  0  0  0
    3.7407    3.9001    0.1326 C   0  0  0  0  0
    2.3925    3.8296   -0.2239 C   0  0  0  0  0
    1.8676    2.5913   -0.6026 C   0  0  0  0  0
    2.6650    1.4310   -0.6435 C   0  0  0  0  0
    4.0274    1.5026   -0.2599 C   0  0  0  0  0
    4.8902    0.2522   -0.2365 C   0  0  0  0  0
    4.6988   -0.5433    1.0524 C   0  0  0  0  0
    5.5583   -1.7745    1.0485 C   0  0  0  0  0
    6.5996   -1.9446    0.4379 O   0  0  0  0  0
    5.0777   -2.7343    1.8622 O   0  0  0  0  0
    1.9687    0.1512   -1.0336 C   0  0  0  0  0
    1.5505    5.0186   -0.1759 C   0  0  0  0  0
    0.2114    4.9776   -0.0977 N   0  0  0  0  0
   -0.1557    6.3167   -0.0320 O   0  0  0  0  0
    0.9961    7.0563   -0.0988 C   0  0  0  0  0
    2.0691    6.2953   -0.1873 N   0  0  0  0  0
    1.0245    8.4901   -0.0866 C   0  0  0  0  0
    2.0539    9.3253   -0.4403 C   0  0  0  0  0
    3.4723    9.1383   -0.8705 C   0  0  0  0  0
    4.0054   10.5748   -0.9769 C   0  0  0  0  0
    2.8627   11.5821   -0.7041 C   0  0  0  0  0
    1.7023   10.6923   -0.3184 C   0  0  0  0  0
    0.4775   10.9217    0.2341 C   0  0  0  0  0
   -0.3350    9.4158    0.4469 S   0  0  0  0  0
   -0.1915   12.1975    0.5962 C   0  0  0  0  0
    3.5600   11.5258   -2.0593 C   0  0  0  0  0
    4.5020   12.6611   -2.3903 C   0  0  0  0  0
    2.8000   11.0340   -3.2685 C   0  0  0  0  0
    7.9453    3.3981   -0.2369 H   0  0  0  0  0
    6.6112    4.2092   -1.0731 H   0  0  0  0  0
    6.9065    2.4867   -1.3455 H   0  0  0  0  0
    6.0524    3.7512    1.3215 H   0  0  0  0  0
    6.3645    2.0561    1.1128 H   0  0  0  0  0
    4.1605    4.8604    0.4318 H   0  0  0  0  0
    0.8145    2.5186   -0.8744 H   0  0  0  0  0
    5.9468    0.5086   -0.3687 H   0  0  0  0  0
    4.6789   -0.3713   -1.1127 H   0  0  0  0  0
    3.6515   -0.8494    1.1530 H   0  0  0  0  0
    4.9650    0.0559    1.9300 H   0  0  0  0  0
    5.7294   -3.4628    1.7863 H   0  0  0  0  0
    2.6489   -0.6093   -1.4216 H   0  0  0  0  0
    1.2409    0.3420   -1.8307 H   0  0  0  0  0
    1.4394   -0.2604   -0.1678 H   0  0  0  0  0
    4.0372    8.5863   -0.1122 H   0  0  0  0  0
    3.5457    8.6170   -1.8295 H   0  0  0  0  0
    4.9520   10.7223   -0.4759 H   0  0  0  0  0
    2.9696   12.5173   -0.1724 H   0  0  0  0  0
    0.4220   13.0598    0.3150 H   0  0  0  0  0
   -0.3653   12.2483    1.6762 H   0  0  0  0  0
   -1.1545   12.2935    0.0837 H   0  0  0  0  0
    5.0503   13.0096   -1.5083 H   0  0  0  0  0
    3.9445   13.5121   -2.7955 H   0  0  0  0  0
    5.2360   12.3413   -3.1371 H   0  0  0  0  0
    2.0826   10.2392   -3.0498 H   0  0  0  0  0
    3.4990   10.6484   -4.0183 H   0  0  0  0  0
    2.2396   11.8599   -3.7199 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  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 19  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 20  1  0  0  0
 20 27  1  0  0  0
 20 21  2  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 29  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3105479

>  <PubChem CID>
69263869

>  <Formula>
C25H28N2O3S

>  <Molecular Weight>
436.570000

>  <IUPAC Name>


>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=CC(=CC(=C1CCC(=O)O)C)C2=NOC(=N2)C3=C4CC5C(C4=C(S3)C)C5(C)C

>  <Isomeric SMILES>
CCC1=CC(=CC(=C1CCC(=O)O)C)C2=NOC(=N2)C3=C4C[C@@H]5[C@H](C4=C(S3)C)C5(C)C

>  <InChI Std. ID>
InChI=1S/C25H28N2O3S/c1-6-14-10-15(9-12(2)16(14)7-8-19(28)29)23-26-24(30-27-23)22-17-11-18-21(25(18,4)5)20(17)13(3)31-22/h9-10,18,21H,6-8,11H2,1-5H3,(H,28,29)/t18-,21-/m1/s1

>  <InChI Key>
JVFNCNSLPZOKHG-WIYYLYMNSA-N

