
 CHEMBL330463

 78 82  0  0  0  0  0  0  0  0999 V2000
    3.3433    6.2695    1.1727 C   0  0  0  0  0
    3.6758    5.0406    0.3422 C   0  0  0  0  0
    5.1849    4.8332    0.2344 C   0  0  0  0  0
    5.5164    3.6230   -0.6336 C   0  0  0  0  0
    7.0051    3.4456   -0.7231 C   0  0  0  0  0
    7.7151    4.0522   -1.6273 N   0  0  0  0  0
    8.9970    3.6468   -1.4053 N   0  0  0  0  0
    9.0277    2.8119   -0.2590 C   0  0  0  0  0
    9.9729    2.2793    0.2974 O   0  0  0  0  0
    7.7104    2.7011    0.1386 N   0  0  0  0  0
    7.2737    1.9059    1.2690 C   0  0  0  0  0
    6.9644    0.4725    0.8950 C   0  0  0  0  0
    8.0007   -0.4176    0.5865 C   0  0  0  0  0
    7.7249   -1.7464    0.2546 C   0  0  0  0  0
    6.4068   -2.2284    0.2241 C   0  0  0  0  0
    5.3719   -1.3349    0.5339 C   0  0  0  0  0
    5.6462   -0.0011    0.8620 C   0  0  0  0  0
    6.1383   -3.6467   -0.0611 C   0  0  0  0  0
    6.6534   -4.6055    0.8383 C   0  0  0  0  0
    6.4450   -5.9747    0.6594 C   0  0  0  0  0
    5.6962   -6.4257   -0.4192 C   0  0  0  0  0
    5.1719   -5.5076   -1.3257 C   0  0  0  0  0
    5.4030   -4.1270   -1.1634 C   0  0  0  0  0
    4.8348   -3.0418   -2.4652 S   0  0  0  0  0
    3.4181   -2.8274   -2.2106 O   0  0  0  0  0
    5.7386   -1.9424   -2.6556 O   0  0  0  0  0
    4.9082   -3.9958   -3.8135 N   0  0  0  0  0
    5.8886   -4.2860   -4.7734 C   0  0  0  0  0
    5.4751   -4.7627   -5.8266 O   0  0  0  0  0
    7.3670   -4.1599   -4.5753 C   0  0  0  0  0
    8.1771   -4.4932   -5.6785 C   0  0  0  0  0
    9.5756   -4.4483   -5.6029 C   0  0  0  0  0
   10.2080   -4.0799   -4.4196 C   0  0  0  0  0
    9.4255   -3.7376   -3.3236 C   0  0  0  0  0
    8.0243   -3.7878   -3.4029 C   0  0  0  0  0
   11.5732   -4.0726   -4.4579 O   0  0  0  0  0
   12.2379   -4.0669   -3.1989 C   0  0  0  0  0
   10.0598    4.0696   -2.2467 C   0  0  0  0  0
   11.3802    3.7655   -1.8393 C   0  0  0  0  0
   12.5085    4.1641   -2.5614 C   0  0  0  0  0
   12.3552    4.8934   -3.7226 C   0  0  0  0  0
   11.0716    5.1976   -4.1606 C   0  0  0  0  0
    9.9019    4.7798   -3.4610 C   0  0  0  0  0
    8.6137    5.1935   -4.1502 C   0  0  0  0  0
    8.3233    6.5114   -3.9352 F   0  0  0  0  0
    8.7468    5.0968   -5.5166 F   0  0  0  0  0
    7.4746    4.5002   -3.9070 F   0  0  0  0  0
    2.2588    6.3976    1.2430 H   0  0  0  0  0
    3.7635    7.1733    0.7199 H   0  0  0  0  0
    3.7419    6.1765    2.1880 H   0  0  0  0  0
    3.2423    5.1551   -0.6582 H   0  0  0  0  0
    3.2109    4.1591    0.7989 H   0  0  0  0  0
    5.6149    4.7070    1.2355 H   0  0  0  0  0
    5.6520    5.7292   -0.1935 H   0  0  0  0  0
    5.1231    3.7619   -1.6473 H   0  0  0  0  0
    5.0538    2.7214   -0.2257 H   0  0  0  0  0
    6.3901    2.3765    1.7147 H   0  0  0  0  0
    8.0578    1.9092    2.0355 H   0  0  0  0  0
    9.0381   -0.0876    0.6086 H   0  0  0  0  0
    8.5572   -2.4079    0.0226 H   0  0  0  0  0
    4.3363   -1.6718    0.5320 H   0  0  0  0  0
    4.8136    0.6572    1.1000 H   0  0  0  0  0
    7.2286   -4.2796    1.7056 H   0  0  0  0  0
    6.8616   -6.6847    1.3697 H   0  0  0  0  0
    5.5247   -7.4906   -0.5576 H   0  0  0  0  0
    4.5888   -5.8860   -2.1627 H   0  0  0  0  0
    3.9710   -4.1719   -4.1693 H   0  0  0  0  0
    7.7258   -4.8019   -6.6211 H   0  0  0  0  0
   10.1712   -4.7127   -6.4737 H   0  0  0  0  0
    9.8667   -3.4101   -2.3875 H   0  0  0  0  0
    7.5035   -3.5101   -2.5059 H   0  0  0  0  0
   13.3120   -4.1566   -3.3866 H   0  0  0  0  0
   11.9314   -4.9246   -2.5899 H   0  0  0  0  0
   12.0739   -3.1257   -2.6642 H   0  0  0  0  0
   11.5783    3.2165   -0.9234 H   0  0  0  0  0
   13.5011    3.9072   -2.2004 H   0  0  0  0  0
   13.2225    5.2205   -4.2893 H   0  0  0  0  0
   10.9703    5.7717   -5.0837 H   0  0  0  0  0
  1  2  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  2  3  1  0  0  0
  2 51  1  0  0  0
  2 52  1  0  0  0
  3  4  1  0  0  0
  3 53  1  0  0  0
  3 54  1  0  0  0
  4  5  1  0  0  0
  4 55  1  0  0  0
  4 56  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 57  1  0  0  0
 11 58  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 59  1  0  0  0
 14 15  2  0  0  0
 14 60  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 61  1  0  0  0
 17 62  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 20 21  2  0  0  0
 20 64  1  0  0  0
 21 22  1  0  0  0
 21 65  1  0  0  0
 22 23  2  0  0  0
 22 66  1  0  0  0
 23 24  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  1  0  0  0
 27 67  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 68  1  0  0  0
 32 33  2  0  0  0
 32 69  1  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 70  1  0  0  0
 35 71  1  0  0  0
 36 37  1  0  0  0
 37 72  1  0  0  0
 37 73  1  0  0  0
 37 74  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 75  1  0  0  0
 40 41  2  0  0  0
 40 76  1  0  0  0
 41 42  1  0  0  0
 41 77  1  0  0  0
 42 43  2  0  0  0
 42 78  1  0  0  0
 43 44  1  0  0  0
 44 47  1  0  0  0
 44 46  1  0  0  0
 44 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL330463

>  <PubChem CID>
10032361

>  <Formula>
C34H31F3N4O5S

>  <Molecular Weight>
664.700000

>  <IUPAC Name>
N-[2-[4-[[3-butyl-5-oxo-1-[2-(trifluoromethyl)phenyl]-1,2,4-triazol-4-yl]methyl]phenyl]phenyl]sulfonyl-4-methoxybenzamide

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5C(F)(F)F

>  <Isomeric SMILES>
CCCCC1=NN(C(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3S(=O)(=O)NC(=O)C4=CC=C(C=C4)OC)C5=CC=CC=C5C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C34H31F3N4O5S/c1-3-4-13-31-38-41(29-11-7-6-10-28(29)34(35,36)37)33(43)40(31)22-23-14-16-24(17-15-23)27-9-5-8-12-30(27)47(44,45)39-32(42)25-18-20-26(46-2)21-19-25/h5-12,14-21H,3-4,13,22H2,1-2H3,(H,39,42)

>  <InChI Key>
CKSULLXPURNTFN-UHFFFAOYSA-N

