
 CHEMBL2164222

 66 70  0  0  0  0  0  0  0  0999 V2000
    1.2230    1.4543   -1.2654 C   0  0  0  0  0
    2.3618    0.5620   -0.8015 C   0  0  0  0  0
    2.7623   -0.4073   -1.8549 C   0  0  0  0  0
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    3.5564   -1.4684   -3.4845 C   0  0  0  0  0
    2.6500   -2.3127   -2.9579 N   0  0  0  0  0
    2.1076   -1.5991   -1.8913 O   0  0  0  0  0
    4.3965   -1.7976   -4.6365 C   0  0  0  0  0
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    6.5969   -0.2460   -7.2890 N   0  0  0  0  0
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    4.5311    0.5643   -5.3535 N   0  0  0  0  0
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    3.3172    0.7874   -7.8297 C   0  0  0  0  0
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    2.4472   -0.1594  -12.7530 C   0  0  0  0  0
    6.5352    3.3929   -6.5714 C   0  0  0  0  0
    7.2439    3.8306   -7.6821 C   0  0  0  0  0
    7.7029    2.8857   -8.5903 C   0  0  0  0  0
    7.4725    1.5531   -8.4080 N   0  0  0  0  0
    8.5081    3.3302   -9.8030 C   0  0  0  0  0
    9.8336    3.0265   -9.6985 F   0  0  0  0  0
    8.0819    2.7688  -10.9706 F   0  0  0  0  0
    8.4612    4.6804  -10.0135 F   0  0  0  0  0
    3.4951    1.3877   -0.5019 O   0  0  0  0  0
    0.9735    2.1878   -0.4908 H   0  0  0  0  0
    0.3258    0.8715   -1.4974 H   0  0  0  0  0
    1.5034    2.0240   -2.1592 H   0  0  0  0  0
    2.0832    0.0385    0.1184 H   0  0  0  0  0
    6.8737   -2.8271   -7.4506 H   0  0  0  0  0
    5.8003   -4.5563   -6.0784 H   0  0  0  0  0
    4.2647   -3.9316   -4.2608 H   0  0  0  0  0
    7.0417   -0.6438   -8.1097 H   0  0  0  0  0
    6.3151    1.1930   -4.4432 H   0  0  0  0  0
    5.1175    2.4286   -4.6355 H   0  0  0  0  0
    2.6973   -1.2859   -7.8088 H   0  0  0  0  0
    2.9833   -1.5948  -10.2146 H   0  0  0  0  0
    4.1857    2.5491  -10.5830 H   0  0  0  0  0
    3.8629    2.8477   -8.1923 H   0  0  0  0  0
    3.6502    2.3020  -12.8071 H   0  0  0  0  0
    4.4571    1.2392  -13.9580 H   0  0  0  0  0
    5.3179    1.7681  -12.5111 H   0  0  0  0  0
    4.4643   -1.8864  -11.9691 H   0  0  0  0  0
    5.7844   -0.7120  -11.9187 H   0  0  0  0  0
    4.9785   -1.0866  -13.4506 H   0  0  0  0  0
    2.0497   -1.0958  -12.3460 H   0  0  0  0  0
    2.5316   -0.2910  -13.8381 H   0  0  0  0  0
    1.7006    0.6221  -12.5690 H   0  0  0  0  0
    6.1733    4.1237   -5.8498 H   0  0  0  0  0
    7.4349    4.8909   -7.8257 H   0  0  0  0  0
    3.9620    1.5271   -1.3486 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
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 15 16  2  0  0  0
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 24 25  2  0  0  0
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 32 33  2  0  0  0
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 34 35  2  0  0  0
 34 36  1  0  0  0
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 36 38  1  0  0  0
 36 37  1  0  0  0
 40 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2164222

>  <PubChem CID>
62707528

>  <Formula>
C27H26F3N5O4S

>  <Molecular Weight>
573.591000

>  <IUPAC Name>
(1R)-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-/m1/s1

>  <InChI Key>
CEDDFIPODUBZLL-OAHLLOKOSA-N

