
 CHEMBL2164581

 63 67  0  0  0  0  0  0  0  0999 V2000
    8.3464    7.7142   -8.2093 C   0  0  0  0  0
    7.7940    6.3785   -7.6618 C   0  0  0  0  0
    6.6373    5.9432   -8.5863 C   0  0  0  0  0
    8.9381    5.3449   -7.7610 C   0  0  0  0  0
    7.2799    6.4652   -6.2125 C   0  0  0  0  0
    6.8257    5.3051   -5.5529 C   0  0  0  0  0
    6.3573    5.3484   -4.2353 C   0  0  0  0  0
    6.3443    6.5618   -3.5444 C   0  0  0  0  0
    6.7288    7.7324   -4.1921 C   0  0  0  0  0
    7.2117    7.6789   -5.5053 C   0  0  0  0  0
    5.7169    6.6150   -1.8753 S   0  0  0  0  0
    5.2907    7.9775   -1.6221 O   0  0  0  0  0
    4.7654    5.5257   -1.7714 O   0  0  0  0  0
    7.0423    6.2813   -0.8679 N   0  0  0  0  0
    7.8910    7.3754   -0.4026 C   0  0  0  0  0
    8.7418    8.0126   -1.4527 C   0  0  0  0  0
    9.4939    7.2646   -2.3500 C   0  0  0  0  0
    9.5209    5.8761   -2.4065 N   0  0  0  0  0
    8.7852    4.8260   -1.8244 C   0  0  0  0  0
    9.2549    3.5188   -2.0487 C   0  0  0  0  0
    8.6352    2.4103   -1.4723 C   0  0  0  0  0
    7.5590    2.5895   -0.6093 C   0  0  0  0  0
    7.0773    3.8767   -0.3302 C   0  0  0  0  0
    7.6628    4.9894   -0.9797 C   0  0  0  0  0
    6.0387    4.0221    0.6868 C   0  0  0  0  0
    6.0047    5.0296    1.5774 N   0  0  0  0  0
    4.8965    4.7422    2.3663 O   0  0  0  0  0
    4.3908    3.5666    1.9053 C   0  0  0  0  0
    5.0701    3.0601    0.8989 N   0  0  0  0  0
    3.1916    3.0353    2.5920 C   0  0  0  0  0
    2.1789    2.7751    1.6201 O   0  0  0  0  0
   10.2665    7.8603   -3.2884 N   0  0  0  0  0
   10.2916    9.2216   -3.3796 C   0  0  0  0  0
    9.5715   10.0249   -2.5046 C   0  0  0  0  0
    8.8000    9.4126   -1.5281 C   0  0  0  0  0
   11.0936    9.8863   -4.4881 C   0  0  0  0  0
   10.3026   10.6142   -5.3314 F   0  0  0  0  0
   12.0189   10.7675   -4.0073 F   0  0  0  0  0
   11.7822    9.0203   -5.2836 F   0  0  0  0  0
    9.1846    8.0805   -7.6048 H   0  0  0  0  0
    7.5752    8.4928   -8.2324 H   0  0  0  0  0
    8.7130    7.5988   -9.2365 H   0  0  0  0  0
    5.7962    6.6439   -8.5229 H   0  0  0  0  0
    6.2561    4.9486   -8.3294 H   0  0  0  0  0
    6.9603    5.9042   -9.6332 H   0  0  0  0  0
    9.7643    5.6051   -7.0890 H   0  0  0  0  0
    9.3395    5.2974   -8.7804 H   0  0  0  0  0
    8.6091    4.3325   -7.5030 H   0  0  0  0  0
    6.8210    4.3444   -6.0641 H   0  0  0  0  0
    6.0053    4.4341   -3.7629 H   0  0  0  0  0
    6.6735    8.6916   -3.6842 H   0  0  0  0  0
    7.5285    8.6149   -5.9573 H   0  0  0  0  0
    8.5474    7.0175    0.4025 H   0  0  0  0  0
    7.2489    8.1206    0.0839 H   0  0  0  0  0
   10.1352    5.6052   -3.1678 H   0  0  0  0  0
   10.1203    3.3526   -2.6881 H   0  0  0  0  0
    9.0106    1.4099   -1.6745 H   0  0  0  0  0
    7.1082    1.7200   -0.1333 H   0  0  0  0  0
    2.7935    3.7435    3.3243 H   0  0  0  0  0
    3.4290    2.0980    3.1029 H   0  0  0  0  0
    2.6317    2.4477    0.8187 H   0  0  0  0  0
    9.5977   11.1083   -2.5855 H   0  0  0  0  0
    8.2216   10.0280   -0.8405 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  4 48  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7  8  2  0  0  0
  7 50  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 51  1  0  0  0
 10 52  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 24  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 35  1  0  0  0
 16 17  2  0  0  0
 17 32  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 19 24  1  0  0  0
 19 20  2  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
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 25 29  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 30 31  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 36  1  0  0  0
 34 35  2  0  0  0
 34 62  1  0  0  0
 35 63  1  0  0  0
 36 39  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2164581

>  <PubChem CID>
59618753

>  <Formula>
C26H24F3N5O4S

>  <Molecular Weight>
559.564000

>  <IUPAC Name>
[3-[6-(4-tert-butylphenyl)sulfonyl-2-(trifluoromethyl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-7-yl]-1,2,4-oxadiazol-5-yl]methanol

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC3=C(NC4=CC=CC(=C42)C5=NOC(=N5)CO)N=C(C=C3)C(F)(F)F

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC3=C(NC4=CC=CC(=C42)C5=NOC(=N5)CO)N=C(C=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C26H24F3N5O4S/c1-25(2,3)16-8-10-17(11-9-16)39(36,37)34-13-15-7-12-20(26(27,28)29)31-23(15)30-19-6-4-5-18(22(19)34)24-32-21(14-35)38-33-24/h4-12,35H,13-14H2,1-3H3,(H,30,31)

>  <InChI Key>
FWWAWJWEAANSPV-UHFFFAOYSA-N

