
 CHEMBL2164582

 66 70  0  0  0  0  0  0  0  0999 V2000
   -0.5481    1.2256   -4.2904 C   0  0  0  0  0
    0.2092    0.5592   -3.1543 C   0  0  0  0  0
    1.2620   -0.3586   -3.6631 C   0  0  0  0  0
    2.5199   -0.1046   -3.9483 N   0  0  0  0  0
    2.9702   -1.3237   -4.4151 C   0  0  0  0  0
    2.0439   -2.2989   -4.3550 N   0  0  0  0  0
    0.9071   -1.6542   -3.8764 O   0  0  0  0  0
    4.3489   -1.5497   -4.8534 C   0  0  0  0  0
    5.1677   -0.5173   -5.3789 C   0  0  0  0  0
    6.5246   -0.7688   -5.6885 C   0  0  0  0  0
    7.0253   -2.0692   -5.4875 C   0  0  0  0  0
    6.2190   -3.0967   -5.0078 C   0  0  0  0  0
    4.8919   -2.8364   -4.6885 C   0  0  0  0  0
    7.4546    0.1991   -6.1048 N   0  0  0  0  0
    7.4720    1.5804   -6.2241 C   0  0  0  0  0
    6.4759    2.4343   -5.7691 C   0  0  0  0  0
    5.2598    1.9337   -5.0537 C   0  0  0  0  0
    4.6009    0.7759   -5.6584 N   0  0  0  0  0
    3.6885    0.9778   -7.0712 S   0  0  0  0  0
    2.9199   -0.2222   -7.3325 O   0  0  0  0  0
    3.0176    2.2626   -6.9782 O   0  0  0  0  0
    4.8781    1.1071   -8.3903 C   0  0  0  0  0
    5.2201    2.3594   -8.9014 C   0  0  0  0  0
    6.1488    2.4588   -9.9428 C   0  0  0  0  0
    6.7304    1.3141  -10.5143 C   0  0  0  0  0
    6.3229    0.0597  -10.0134 C   0  0  0  0  0
    5.4003   -0.0482   -8.9681 C   0  0  0  0  0
    7.7554    1.3923  -11.6612 C   0  0  0  0  0
    8.1532    2.8354  -12.0470 C   0  0  0  0  0
    9.0540    0.6580  -11.2612 C   0  0  0  0  0
    7.1623    0.7265  -12.9208 C   0  0  0  0  0
    6.6470    3.8140   -5.9584 C   0  0  0  0  0
    7.7773    4.2969   -6.6062 C   0  0  0  0  0
    8.7337    3.3885   -7.0408 C   0  0  0  0  0
    8.5836    2.0485   -6.8379 N   0  0  0  0  0
    9.9845    3.8804   -7.7544 C   0  0  0  0  0
   11.1337    3.5819   -7.0831 F   0  0  0  0  0
   10.1312    3.3562   -9.0049 F   0  0  0  0  0
   10.0084    5.2366   -7.9271 F   0  0  0  0  0
    0.8451    1.5758   -2.3692 O   0  0  0  0  0
   -1.2899    1.9274   -3.8940 H   0  0  0  0  0
   -1.0623    0.4889   -4.9159 H   0  0  0  0  0
    0.1264    1.8079   -4.9292 H   0  0  0  0  0
   -0.4854    0.0233   -2.4996 H   0  0  0  0  0
    8.0703   -2.2903   -5.6982 H   0  0  0  0  0
    6.6298   -4.0928   -4.8617 H   0  0  0  0  0
    4.2824   -3.6456   -4.2877 H   0  0  0  0  0
    8.3042   -0.1638   -6.5243 H   0  0  0  0  0
    5.5435    1.6946   -4.0196 H   0  0  0  0  0
    4.5182    2.7367   -4.9506 H   0  0  0  0  0
    4.7815    3.2663   -8.4920 H   0  0  0  0  0
    6.3993    3.4561  -10.2938 H   0  0  0  0  0
    6.7190   -0.8595  -10.4405 H   0  0  0  0  0
    5.1006   -1.0316   -8.6140 H   0  0  0  0  0
    7.2915    3.4116  -12.4034 H   0  0  0  0  0
    8.8953    2.8383  -12.8545 H   0  0  0  0  0
    8.5955    3.3717  -11.1995 H   0  0  0  0  0
    8.8892   -0.4089  -11.0765 H   0  0  0  0  0
    9.4855    1.0872  -10.3494 H   0  0  0  0  0
    9.8084    0.7306  -12.0537 H   0  0  0  0  0
    6.9610   -0.3395  -12.7678 H   0  0  0  0  0
    7.8493    0.8060  -13.7714 H   0  0  0  0  0
    6.2172    1.2014  -13.2102 H   0  0  0  0  0
    5.8918    4.5176   -5.6120 H   0  0  0  0  0
    7.9019    5.3648   -6.7643 H   0  0  0  0  0
    1.6690    1.8065   -2.8403 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2 40  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  3  7  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
 34 36  1  0  0  0
 36 39  1  0  0  0
 36 38  1  0  0  0
 36 37  1  0  0  0
 40 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2164582

>  <PubChem CID>
62707365

>  <Formula>
C27H26F3N5O4S

>  <Molecular Weight>
573.591000

>  <IUPAC Name>
(1S)-1-[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]ethanol

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
12

>  <Canonical SMILES>
CC(C1=NC(=NO1)C2=C3C(=CC=C2)NC4=C(CN3S(=O)(=O)C5=CC=C(C=C5)C(C)(C)C)C=CC(=N4)C(F)(F)F)O

>  <Isomeric SMILES>
C[C@@H](C1=NC(=NO1)C2=C3C(=CC=C2)NC4=C(CN3S(=O)(=O)C5=CC=C(C=C5)C(C)(C)C)C=CC(=N4)C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C27H26F3N5O4S/c1-15(36)25-33-24(34-39-25)19-6-5-7-20-22(19)35(14-16-8-13-21(27(28,29)30)32-23(16)31-20)40(37,38)18-11-9-17(10-12-18)26(2,3)4/h5-13,15,36H,14H2,1-4H3,(H,31,32)/t15-/m0/s1

>  <InChI Key>
CEDDFIPODUBZLL-HNNXBMFYSA-N

