
 CHEMBL3986478

 61 64  0  0  0  0  0  0  0  0999 V2000
    2.2856   -0.0284   -1.7341 C   0  0  0  0  0
    2.0515    1.3111   -1.0222 C   0  0  0  0  0
    1.1998    2.2669   -1.8655 C   0  0  0  0  0
    1.3157    1.0337    0.2974 C   0  0  0  0  0
    3.3053    1.9269   -0.6265 O   0  0  0  0  0
    4.2180    2.2794   -1.5662 C   0  0  0  0  0
    4.0463    2.1728   -2.7758 O   0  0  0  0  0
    5.3962    2.7450   -1.0126 N   0  0  0  0  0
    5.7920    2.5600    0.3749 C   0  0  0  0  0
    6.7156    1.3410    0.2724 C   0  0  0  0  0
    7.2721    1.4018   -1.1650 C   0  0  0  0  0
    6.6147    2.6442   -1.7882 C   0  0  0  0  0
    7.4143    3.9333   -1.5832 C   0  0  0  0  0
    7.6750    4.2816   -0.1017 C   0  0  0  0  0
    6.5497    3.8159    0.8459 C   0  0  0  0  0
    8.9924    3.7469    0.2620 N   0  0  0  0  0
    9.7949    4.4118    1.1900 C   0  0  0  0  0
    9.2500    5.3816    1.9421 N   0  0  0  0  0
   10.0628    6.0259    2.7960 C   0  0  0  0  0
   11.3815    5.8246    2.9355 N   0  0  0  0  0
   11.9385    4.8684    2.1690 C   0  0  0  0  0
   11.1508    4.1343    1.2938 C   0  0  0  0  0
   11.7448    3.1213    0.4734 N   0  0  0  0  0
   12.7342    3.4513   -0.2059 O   0  0  0  0  0
   11.2461    1.9887    0.5038 O   0  0  0  0  0
   13.3270    4.6142    2.2917 N   0  0  0  0  0
   14.1841    4.9800    3.3576 C   0  0  0  0  0
   15.4505    5.5017    3.0401 C   0  0  0  0  0
   16.3595    5.8586    4.0418 C   0  0  0  0  0
   16.0209    5.6957    5.3787 C   0  0  0  0  0
   14.7750    5.1734    5.7216 C   0  0  0  0  0
   13.8562    4.8068    4.7175 C   0  0  0  0  0
   12.6310    4.1798    5.1377 C   0  0  0  0  0
   11.6605    3.6557    5.4950 N   0  0  0  0  0
    2.9467   -0.6723   -1.1428 H   0  0  0  0  0
    2.7664    0.0998   -2.7085 H   0  0  0  0  0
    1.3428   -0.5597   -1.9038 H   0  0  0  0  0
    1.6271    2.4295   -2.8595 H   0  0  0  0  0
    1.1312    3.2502   -1.3874 H   0  0  0  0  0
    0.1866    1.8764   -2.0093 H   0  0  0  0  0
    1.8938    0.3489    0.9290 H   0  0  0  0  0
    0.3279    0.5925    0.1265 H   0  0  0  0  0
    1.1894    1.9563    0.8753 H   0  0  0  0  0
    4.9420    2.3676    1.0360 H   0  0  0  0  0
    6.1295    0.4206    0.3881 H   0  0  0  0  0
    7.4967    1.3246    1.0377 H   0  0  0  0  0
    8.3640    1.4184   -1.2071 H   0  0  0  0  0
    6.9441    0.5018   -1.7007 H   0  0  0  0  0
    6.4269    2.4926   -2.8561 H   0  0  0  0  0
    8.3557    3.8820   -2.1446 H   0  0  0  0  0
    6.8355    4.7574   -2.0222 H   0  0  0  0  0
    7.7327    5.3775   -0.0539 H   0  0  0  0  0
    6.9242    3.6675    1.8654 H   0  0  0  0  0
    5.8161    4.6324    0.9010 H   0  0  0  0  0
    9.0481    2.7359    0.3735 H   0  0  0  0  0
    9.6108    6.7824    3.4281 H   0  0  0  0  0
   13.7782    4.6681    1.3773 H   0  0  0  0  0
   15.7456    5.6432    2.0036 H   0  0  0  0  0
   17.3339    6.2603    3.7718 H   0  0  0  0  0
   16.7295    5.9651    6.1598 H   0  0  0  0  0
   14.5273    5.0266    6.7680 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
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 12 13  1  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
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 23 24  2  0  0  0
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 27 28  2  0  0  0
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 29 30  2  0  0  0
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 30 31  1  0  0  0
 30 60  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 33  1  0  0  0
 33 34  3  0  0  0
M  CHG  2  23   1  25  -1
M  END

>  <Chemical Name>
CHEMBL3986478

>  <PubChem CID>
134156472

>  <Formula>
C23H27N7O4

>  <Molecular Weight>
465.514000

>  <IUPAC Name>
tert-butyl (1R,5R)-3-[[6-(2-cyanoanilino)-5-nitropyrimidin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1C2CCC1CC(C2)NC3=NC=NC(=C3[N+](=O)[O-])NC4=CC=CC=C4C#N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H]1CC(C2)NC3=NC=NC(=C3[N+](=O)[O-])NC4=CC=CC=C4C#N

>  <InChI Std. ID>
InChI=1S/C23H27N7O4/c1-23(2,3)34-22(31)29-16-8-9-17(29)11-15(10-16)27-20-19(30(32)33)21(26-13-25-20)28-18-7-5-4-6-14(18)12-24/h4-7,13,15-17H,8-11H2,1-3H3,(H2,25,26,27,28)/t16-,17-/m1/s1

>  <InChI Key>
BGFIONADBDERJX-IAGOWNOFSA-N

