
 CHEMBL3670580

 58 62  0  0  0  0  0  0  0  0999 V2000
   14.0024    3.1924    2.2856 C   0  0  0  0  0
   12.5257    3.4505    2.3120 C   0  0  0  0  0
   11.8132    3.6601    1.1269 C   0  0  0  0  0
   10.4427    3.9507    1.1586 C   0  0  0  0  0
    9.7469    4.0342    2.3725 C   0  0  0  0  0
   10.4752    3.8166    3.5555 C   0  0  0  0  0
   11.8474    3.5429    3.5291 C   0  0  0  0  0
    8.3110    4.3719    2.4153 C   0  0  0  0  0
    7.2222    4.0083    1.6175 C   0  0  0  0  0
    5.9941    4.5422    2.0420 N   0  0  0  0  0
    6.1653    5.3546    3.0547 C   0  0  0  0  0
    7.7666    5.5054    3.6113 S   0  0  0  0  0
    5.0726    6.1347    3.6954 C   0  0  0  0  0
    7.2782    3.0795    0.4696 C   0  0  0  0  0
    8.0720    2.1424    0.4549 O   0  0  0  0  0
    6.4022    3.2865   -0.6118 N   0  0  0  0  0
    5.5547    4.4843   -0.8338 C   0  0  0  0  0
    4.0748    4.1191   -1.1202 C   0  0  0  0  0
    4.0260    2.7241   -1.7102 C   0  0  0  0  0
    3.2768    2.1027   -2.9124 C   0  0  0  0  0
    4.5432    1.5210   -3.2244 N   0  0  0  0  0
    5.2736    2.5583   -2.6060 C   0  0  0  0  0
    6.4522    2.2733   -1.7002 C   0  0  0  0  0
    4.9222    0.5008   -4.0766 C   0  0  0  0  0
    6.2364    0.2879   -4.2610 N   0  0  0  0  0
    6.6020   -0.7900   -4.9823 C   0  0  0  0  0
    5.6809   -1.6568   -5.5296 C   0  0  0  0  0
    4.3529   -1.3521   -5.3169 C   0  0  0  0  0
    3.9640   -0.2790   -4.6025 N   0  0  0  0  0
    3.2741   -2.2451   -5.8509 C   0  0  0  0  0
    8.0699   -1.0508   -5.1313 C   0  0  0  0  0
   14.2996    2.7016    1.3531 H   0  0  0  0  0
   14.2966    2.5310    3.1087 H   0  0  0  0  0
   14.5486    4.1353    2.3784 H   0  0  0  0  0
   12.3172    3.5978    0.1666 H   0  0  0  0  0
    9.9300    4.1089    0.2126 H   0  0  0  0  0
    9.9835    3.8589    4.5255 H   0  0  0  0  0
   12.3777    3.3995    4.4666 H   0  0  0  0  0
    5.0154    5.9243    4.7685 H   0  0  0  0  0
    4.1075    5.8789    3.2484 H   0  0  0  0  0
    5.2337    7.2094    3.5548 H   0  0  0  0  0
    5.9755    4.9842   -1.7149 H   0  0  0  0  0
    5.6167    5.2290   -0.0451 H   0  0  0  0  0
    3.5033    4.1364   -0.1833 H   0  0  0  0  0
    3.6276    4.8643   -1.7878 H   0  0  0  0  0
    3.9944    2.0101   -0.8677 H   0  0  0  0  0
    2.5028    1.3734   -2.6623 H   0  0  0  0  0
    2.9269    2.8019   -3.6782 H   0  0  0  0  0
    5.4601    3.3753   -3.3207 H   0  0  0  0  0
    6.4102    1.2751   -1.2544 H   0  0  0  0  0
    7.4015    2.3855   -2.2319 H   0  0  0  0  0
    5.9827   -2.5332   -6.0872 H   0  0  0  0  0
    2.2838   -1.8425   -5.6147 H   0  0  0  0  0
    3.3528   -3.2395   -5.4021 H   0  0  0  0  0
    3.3563   -2.3316   -6.9387 H   0  0  0  0  0
    8.3318   -1.1713   -6.1869 H   0  0  0  0  0
    8.3473   -1.9585   -4.5861 H   0  0  0  0  0
    8.6573   -0.2180   -4.7293 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 39  1  0  0  0
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 13 41  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 23  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
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 18 45  1  0  0  0
 19 22  1  0  0  0
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 26 27  2  0  0  0
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 31 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3670580

>  <PubChem CID>
68179567

>  <Formula>
C24H27N5OS

>  <Molecular Weight>
433.574000

>  <IUPAC Name>
[(1S,6R)-7-(4,6-dimethylpyrimidin-2-yl)-4,7-diazabicyclo[4.2.0]octan-4-yl]-[2-methyl-5-(4-methylphenyl)-1,3-thiazol-4-yl]methanone

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=C(N=C(S2)C)C(=O)N3CCC4CN(C4C3)C5=NC(=CC(=N5)C)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=C(N=C(S2)C)C(=O)N3CC[C@H]4CN([C@H]4C3)C5=NC(=CC(=N5)C)C

>  <InChI Std. ID>
InChI=1S/C24H27N5OS/c1-14-5-7-18(8-6-14)22-21(27-17(4)31-22)23(30)28-10-9-19-12-29(20(19)13-28)24-25-15(2)11-16(3)26-24/h5-8,11,19-20H,9-10,12-13H2,1-4H3/t19-,20-/m0/s1

>  <InChI Key>
AAOIVEBXZWDLKP-PMACEKPBSA-N

