
 CHEMBL346542

 64 68  0  0  0  0  0  0  0  0999 V2000
    3.6733   -0.7459    3.3528 C   0  0  0  0  0
    3.6076   -0.1549    1.9532 C   0  0  0  0  0
    4.5566    1.0335    1.8035 C   0  0  0  0  0
    4.5223    1.6009    0.3824 C   0  0  0  0  0
    5.4471    2.7600    0.2445 C   0  0  0  0  0
    5.1070    4.0210    0.4270 N   0  0  0  0  0
    6.2303    4.7934    0.2933 N   0  0  0  0  0
    7.2348    3.9910    0.0402 C   0  0  0  0  0
    6.7930    2.6972   -0.0578 N   0  0  0  0  0
    7.5718    1.5033   -0.3464 C   0  0  0  0  0
    7.6527    1.2130   -1.8283 C   0  0  0  0  0
    8.5390    1.9191   -2.6477 C   0  0  0  0  0
    8.5592    1.7175   -4.0303 C   0  0  0  0  0
    7.7271    0.7693   -4.6459 C   0  0  0  0  0
    6.8953    0.0095   -3.8100 C   0  0  0  0  0
    6.8432    0.2394   -2.4265 C   0  0  0  0  0
    7.7731    0.5838   -6.1172 C   0  0  0  0  0
    9.0434    0.4128   -6.7210 C   0  0  0  0  0
    9.1983    0.2575   -8.0994 C   0  0  0  0  0
    8.0822    0.2525   -8.9207 C   0  0  0  0  0
    6.8148    0.4000   -8.3587 C   0  0  0  0  0
    6.6391    0.5752   -6.9672 C   0  0  0  0  0
    5.2706    0.7621   -6.4932 C   0  0  0  0  0
    4.2039    0.1269   -7.0177 N   0  0  0  0  0
    3.2237    0.6484   -6.2676 N   0  0  0  0  0
    3.5998    1.5364   -5.3438 N   0  0  0  0  0
    4.9139    1.6325   -5.4897 N   0  0  0  0  0
    8.8764    4.4977   -0.1292 S   0  0  0  0  0
    8.6446    5.8008   -1.3795 C   0  0  0  0  0
    9.9775    6.3002   -1.8897 C   0  0  0  0  0
   10.6314    5.6389   -2.9444 C   0  0  0  0  0
   11.8807    6.0749   -3.3906 C   0  0  0  0  0
   12.4720    7.1869   -2.7821 C   0  0  0  0  0
   11.8360    7.8627   -1.7359 C   0  0  0  0  0
   10.5928    7.4110   -1.2886 C   0  0  0  0  0
   13.7793    7.6459   -3.2439 N   0  0  0  0  0
   14.0243    8.8575   -3.1545 O   0  0  0  0  0
   14.5583    6.7936   -3.6927 O   0  0  0  0  0
    2.9861   -1.5933    3.4393 H   0  0  0  0  0
    3.3942   -0.0031    4.1067 H   0  0  0  0  0
    4.6828   -1.1034    3.5800 H   0  0  0  0  0
    2.5794    0.1615    1.7431 H   0  0  0  0  0
    3.8649   -0.9316    1.2237 H   0  0  0  0  0
    5.5768    0.7209    2.0585 H   0  0  0  0  0
    4.2814    1.8159    2.5226 H   0  0  0  0  0
    3.5035    1.9363    0.1500 H   0  0  0  0  0
    4.7628    0.8222   -0.3464 H   0  0  0  0  0
    7.1194    0.6607    0.1876 H   0  0  0  0  0
    8.5742    1.6216    0.0796 H   0  0  0  0  0
    9.2290    2.6441   -2.2291 H   0  0  0  0  0
    9.2356    2.3232   -4.6311 H   0  0  0  0  0
    6.2540   -0.7623   -4.2316 H   0  0  0  0  0
    6.1560   -0.3568   -1.8308 H   0  0  0  0  0
    9.9403    0.3950   -6.1027 H   0  0  0  0  0
   10.1914    0.1421   -8.5256 H   0  0  0  0  0
    8.1915    0.1344   -9.9958 H   0  0  0  0  0
    5.9485    0.3942   -9.0203 H   0  0  0  0  0
    2.2499    0.3864   -6.3916 H   0  0  0  0  0
    8.0716    6.6296   -0.9492 H   0  0  0  0  0
    8.0599    5.4089   -2.2207 H   0  0  0  0  0
   10.1702    4.7763   -3.4212 H   0  0  0  0  0
   12.3758    5.5493   -4.2042 H   0  0  0  0  0
   12.2967    8.7252   -1.2594 H   0  0  0  0  0
   10.1045    7.9266   -0.4627 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 10 49  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 51  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 52  1  0  0  0
 16 53  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 19 20  2  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 63  1  0  0  0
 35 64  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
M  CHG  2  36   1  38  -1
M  END

>  <Chemical Name>
CHEMBL346542

>  <PubChem CID>
9984360

>  <Formula>
C27H26N8O2S

>  <Molecular Weight>
526.619000

>  <IUPAC Name>
5-[2-[4-[[3-butyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]-2H-tetrazole

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)SCC5=CC=C(C=C5)[N+](=O)[O-]

>  <Isomeric SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)SCC5=CC=C(C=C5)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C27H26N8O2S/c1-2-3-8-25-28-31-27(38-18-20-11-15-22(16-12-20)35(36)37)34(25)17-19-9-13-21(14-10-19)23-6-4-5-7-24(23)26-29-32-33-30-26/h4-7,9-16H,2-3,8,17-18H2,1H3,(H,29,30,32,33)

>  <InChI Key>
AQMXTPXPZOILAR-UHFFFAOYSA-N

