
 CHEMBL270376

 60 64  0  0  0  0  0  0  0  0999 V2000
    6.7619    9.6890   -6.4591 C   0  0  0  0  0
    7.1829    8.3337   -6.9094 C   0  0  0  0  0
    7.2040    7.1647   -6.1563 C   0  0  0  0  0
    7.6728    5.8595   -7.1735 S   0  0  0  0  0
    7.9247    6.9460   -8.4720 C   0  0  0  0  0
    7.6262    8.1992   -8.2199 N   0  0  0  0  0
    8.4540    6.4482   -9.7706 C   0  0  0  0  0
    6.8284    6.9967   -4.7790 C   0  0  0  0  0
    5.9487    7.7679   -4.1668 N   0  0  0  0  0
    5.7666    7.2964   -2.8878 N   0  0  0  0  0
    6.5543    6.2595   -2.7354 C   0  0  0  0  0
    7.2979    6.0708   -3.8695 N   0  0  0  0  0
    8.4031    5.1599   -4.0288 C   0  0  0  0  0
    6.6608    5.2504   -1.3369 S   0  0  0  0  0
    6.4357    6.4625    0.0063 C   0  0  0  0  0
    7.5197    7.5431    0.0823 C   0  0  0  0  0
    8.9411    6.9825    0.2505 C   0  0  0  0  0
    9.9840    8.0245    0.3509 N   0  0  0  0  0
   10.0292    8.8694   -0.8552 C   0  0  0  0  0
   11.2828    9.7450   -0.9989 C   0  0  0  0  0
   12.4772    9.0565   -1.6370 C   0  0  0  0  0
   12.8171    7.6983   -1.3881 C   0  0  0  0  0
   12.0522    6.7789   -0.4666 C   0  0  0  0  0
   11.2917    7.4370    0.6917 C   0  0  0  0  0
   13.9303    7.1879   -2.0956 C   0  0  0  0  0
   14.6626    8.0071   -2.9340 C   0  0  0  0  0
   14.3986    9.3452   -3.1605 C   0  0  0  0  0
   13.2822    9.8510   -2.4896 C   0  0  0  0  0
   15.6669    7.2673   -3.4830 O   0  0  0  0  0
   15.4932    6.0092   -2.9496 C   0  0  0  0  0
   14.4671    5.9202   -2.1119 N   0  0  0  0  0
   16.4548    4.9520   -3.3952 C   0  0  0  0  0
   17.1421    4.4075   -2.3543 F   0  0  0  0  0
   15.8261    3.9222   -4.0262 F   0  0  0  0  0
   17.3899    5.4192   -4.2681 F   0  0  0  0  0
    6.9567   10.4346   -7.2376 H   0  0  0  0  0
    7.3110    9.9900   -5.5615 H   0  0  0  0  0
    5.6888    9.7046   -6.2421 H   0  0  0  0  0
    8.4462    7.2462  -10.5183 H   0  0  0  0  0
    7.8484    5.6212  -10.1524 H   0  0  0  0  0
    9.4861    6.1039   -9.6552 H   0  0  0  0  0
    9.1496    5.5973   -4.6958 H   0  0  0  0  0
    8.0214    4.2174   -4.4274 H   0  0  0  0  0
    8.8933    4.9916   -3.0674 H   0  0  0  0  0
    6.4196    5.9001    0.9469 H   0  0  0  0  0
    5.4505    6.9309   -0.0985 H   0  0  0  0  0
    7.2933    8.1941    0.9357 H   0  0  0  0  0
    7.4512    8.1723   -0.8106 H   0  0  0  0  0
    9.1822    6.3036   -0.5747 H   0  0  0  0  0
    8.9480    6.3820    1.1695 H   0  0  0  0  0
    9.1754    9.5563   -0.8016 H   0  0  0  0  0
    9.8982    8.2686   -1.7662 H   0  0  0  0  0
   11.5801   10.1801   -0.0378 H   0  0  0  0  0
   10.9949   10.5912   -1.6370 H   0  0  0  0  0
   12.7754    6.0885   -0.0117 H   0  0  0  0  0
   11.3839    6.1568   -1.0732 H   0  0  0  0  0
   11.1461    6.6891    1.4827 H   0  0  0  0  0
   11.9195    8.2050    1.1618 H   0  0  0  0  0
   15.0063    9.9506   -3.8205 H   0  0  0  0  0
   13.0281   10.9001   -2.6466 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
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 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
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 18 24  1  0  0  0
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 28 60  1  0  0  0
 29 30  1  0  0  0
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 30 32  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL270376

>  <PubChem CID>
11642163

>  <Formula>
C23H25F3N6OS2

>  <Molecular Weight>
522.609000

>  <IUPAC Name>
8-[3-[[5-(2,4-dimethyl-1,3-thiazol-5-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-(trifluoromethyl)-6,7,9,10-tetrahydro-[1,3]oxazolo[5,4-i][3]benzazepine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=C(SC(=N1)C)C2=NN=C(N2C)SCCCN3CCC4=C(CC3)C5=C(C=C4)OC(=N5)C(F)(F)F

>  <Isomeric SMILES>
CC1=C(SC(=N1)C)C2=NN=C(N2C)SCCCN3CCC4=C(CC3)C5=C(C=C4)OC(=N5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H25F3N6OS2/c1-13-19(35-14(2)27-13)20-29-30-22(31(20)3)34-12-4-9-32-10-7-15-5-6-17-18(16(15)8-11-32)28-21(33-17)23(24,25)26/h5-6H,4,7-12H2,1-3H3

>  <InChI Key>
AGHXSXMZVMLSGU-UHFFFAOYSA-N

