
 CHEMBL2237591

 66 70  0  0  0  0  0  0  0  0999 V2000
    2.0950    1.3850    3.4595 C   0  0  0  0  0
    2.6573    1.3021    2.0492 C   0  0  0  0  0
    3.8452    2.2454    1.8608 C   0  0  0  0  0
    4.3923    2.1704    0.4323 C   0  0  0  0  0
    5.5053    3.1403    0.2379 C   0  0  0  0  0
    5.3478    4.4269   -0.0119 N   0  0  0  0  0
    6.5862    5.0167   -0.0132 N   0  0  0  0  0
    7.4753    4.0805    0.2191 C   0  0  0  0  0
    6.8560    2.8598    0.2923 N   0  0  0  0  0
    7.4789    1.5422    0.2858 C   0  0  0  0  0
    7.6074    1.0450   -1.1402 C   0  0  0  0  0
    8.5931    1.5656   -1.9818 C   0  0  0  0  0
    8.5482    1.3291   -3.3549 C   0  0  0  0  0
    7.5232    0.5627   -3.9155 C   0  0  0  0  0
    6.6419   -0.0976   -3.0633 C   0  0  0  0  0
    6.6736    0.1545   -1.6848 C   0  0  0  0  0
    7.4555    0.5631   -5.3147 N   0  0  0  0  0
    6.4775    0.2548   -6.2259 C   0  0  0  0  0
    6.7452    0.3255   -7.4262 O   0  0  0  0  0
    5.1181   -0.1873   -5.8659 C   0  0  0  0  0
    4.7602   -1.4469   -6.3879 C   0  0  0  0  0
    3.4874   -1.9703   -6.1784 C   0  0  0  0  0
    2.5574   -1.2390   -5.4479 C   0  0  0  0  0
    2.8997    0.0181   -4.9393 C   0  0  0  0  0
    4.1761    0.5771   -5.1543 C   0  0  0  0  0
    4.4528    1.9046   -4.6157 C   0  0  0  0  0
    3.8842    2.3915   -3.4928 N   0  0  0  0  0
    4.4918    3.5901   -3.4175 N   0  0  0  0  0
    5.3383    3.8749   -4.4144 N   0  0  0  0  0
    5.3205    2.7994   -5.1904 N   0  0  0  0  0
    9.1746    4.3294    0.4020 S   0  0  0  0  0
    9.4581    5.5675   -0.9040 C   0  0  0  0  0
   10.9365    5.7666   -1.1477 C   0  0  0  0  0
   11.6001    4.9100   -2.0483 C   0  0  0  0  0
   12.9713    5.0331   -2.2827 C   0  0  0  0  0
   13.7049    6.0149   -1.6235 C   0  0  0  0  0
   13.0664    6.8714   -0.7276 C   0  0  0  0  0
   11.6933    6.7476   -0.4858 C   0  0  0  0  0
   10.9863    7.8388    0.6515 Cl  0  0  0  0  0
    1.2416    0.7080    3.5672 H   0  0  0  0  0
    1.7535    2.3999    3.6873 H   0  0  0  0  0
    2.8493    1.1014    4.2005 H   0  0  0  0  0
    1.8661    1.5538    1.3334 H   0  0  0  0  0
    2.9650    0.2704    1.8442 H   0  0  0  0  0
    4.6374    1.9896    2.5763 H   0  0  0  0  0
    3.5357    3.2739    2.0884 H   0  0  0  0  0
    3.5935    2.4111   -0.2790 H   0  0  0  0  0
    4.7035    1.1467    0.2143 H   0  0  0  0  0
    6.8676    0.8697    0.8961 H   0  0  0  0  0
    8.4582    1.5976    0.7696 H   0  0  0  0  0
    9.3745    2.2134   -1.5970 H   0  0  0  0  0
    9.2833    1.8206   -3.9894 H   0  0  0  0  0
    5.8984   -0.7915   -3.4344 H   0  0  0  0  0
    5.9247   -0.3234   -1.0577 H   0  0  0  0  0
    8.2397    0.9870   -5.7977 H   0  0  0  0  0
    5.4801   -2.0123   -6.9786 H   0  0  0  0  0
    3.2210   -2.9376   -6.5965 H   0  0  0  0  0
    1.5576   -1.6363   -5.2903 H   0  0  0  0  0
    2.1451    0.5779   -4.3867 H   0  0  0  0  0
    4.3258    4.2423   -2.6523 H   0  0  0  0  0
    8.9604    6.5082   -0.6494 H   0  0  0  0  0
    8.9907    5.2198   -1.8339 H   0  0  0  0  0
   11.0478    4.1334   -2.5738 H   0  0  0  0  0
   13.4674    4.3610   -2.9792 H   0  0  0  0  0
   14.7722    6.1128   -1.8036 H   0  0  0  0  0
   13.6465    7.6347   -0.2148 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
  3 46  1  0  0  0
  4  5  1  0  0  0
  4 47  1  0  0  0
  4 48  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 31  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 14  2  0  0  0
 13 52  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 53  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 55  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  2  0  0  0
 22 57  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 59  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 60  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
 36 37  1  0  0  0
 36 65  1  0  0  0
 37 38  2  0  0  0
 37 66  1  0  0  0
 38 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2237591

>  <PubChem CID>
76322689

>  <Formula>
C28H27ClN8OS

>  <Molecular Weight>
559.089000

>  <IUPAC Name>
N-[4-[[3-butyl-5-[(2-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-yl]methyl]phenyl]-2-(2H-tetrazol-5-yl)benzamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C4=NNN=N4)SCC5=CC=CC=C5Cl

>  <Isomeric SMILES>
CCCCC1=NN=C(N1CC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C4=NNN=N4)SCC5=CC=CC=C5Cl

>  <InChI Std. ID>
InChI=1S/C28H27ClN8OS/c1-2-3-12-25-31-34-28(39-18-20-8-4-7-11-24(20)29)37(25)17-19-13-15-21(16-14-19)30-27(38)23-10-6-5-9-22(23)26-32-35-36-33-26/h4-11,13-16H,2-3,12,17-18H2,1H3,(H,30,38)(H,32,33,35,36)

>  <InChI Key>
BPPARIZKVOGIKF-UHFFFAOYSA-N

