
 CHEMBL3732086

 53 56  0  0  0  0  0  0  0  0999 V2000
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    2.9111   -0.2227    0.4222 C   0  0  0  0  0
   -0.0720    2.3950    1.2134 C   0  0  0  0  0
   -0.0604    3.4095    0.5189 O   0  0  0  0  0
   -0.2976    2.4556    2.5733 N   0  0  0  0  0
   -0.5406    3.7252    3.2473 C   0  0  0  0  0
   -2.0147    4.1050    3.2175 C   0  0  0  0  0
   -2.2497    5.4205    3.9184 C   0  0  0  0  0
   -1.3760    6.0987    4.4436 O   0  0  0  0  0
   -3.5562    5.8137    3.9530 N   0  0  0  0  0
   -1.4962   -1.5618   -1.0417 C   0  0  0  0  0
   -1.9872   -2.5632   -0.5215 O   0  0  0  0  0
   -1.8304   -1.1677   -2.3259 N   0  0  0  0  0
   -2.7778   -1.8949   -3.1373 C   0  0  0  0  0
   -2.9464   -1.2207   -4.4689 C   0  0  0  0  0
   -4.1605   -0.6560   -4.8429 C   0  0  0  0  0
   -4.3637    0.0024   -6.0075 N   0  0  0  0  0
   -3.3122    0.1073   -6.8438 C   0  0  0  0  0
   -2.0605   -0.4247   -6.5711 C   0  0  0  0  0
   -1.8812   -1.1044   -5.3686 C   0  0  0  0  0
   -3.5657    1.0460   -8.4725 Br  0  0  0  0  0
   -1.8534    1.9149    0.1245 H   0  0  0  0  0
   -1.9707    0.7496   -1.1247 H   0  0  0  0  0
   -2.2862   -0.9144    1.0676 H   0  0  0  0  0
   -1.3454    0.1426    2.1147 H   0  0  0  0  0
    0.2035   -2.3025    0.8281 H   0  0  0  0  0
    0.3303   -0.9178   -1.3725 H   0  0  0  0  0
    1.0244    0.7021    1.4784 H   0  0  0  0  0
    0.9875    1.9757   -0.9760 H   0  0  0  0  0
    2.8675   -0.5767   -1.7750 H   0  0  0  0  0
    2.6622   -2.0847   -0.7715 H   0  0  0  0  0
    3.2130   -0.7791    1.3019 H   0  0  0  0  0
    3.4163    0.7291    0.2984 H   0  0  0  0  0
   -0.1705    1.6306    3.1454 H   0  0  0  0  0
    0.0682    4.5022    2.7719 H   0  0  0  0  0
   -0.1892    3.6147    4.2791 H   0  0  0  0  0
   -2.6104    3.3312    3.7157 H   0  0  0  0  0
   -2.3700    4.1891    2.1839 H   0  0  0  0  0
   -4.2956    5.3180    3.4752 H   0  0  0  0  0
   -3.7668    6.7045    4.3842 H   0  0  0  0  0
   -1.2972   -0.4275   -2.7632 H   0  0  0  0  0
   -3.7244   -1.9563   -2.5886 H   0  0  0  0  0
   -2.4113   -2.9189   -3.2753 H   0  0  0  0  0
   -5.0334   -0.7068   -4.1962 H   0  0  0  0  0
   -1.2378   -0.3161   -7.2688 H   0  0  0  0  0
   -0.9083   -1.5293   -5.1320 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3732086

>  <PubChem CID>
127036710

>  <Formula>
C20H25BrN4O3

>  <Molecular Weight>
449.349000

>  <IUPAC Name>
(1R,2R,3R,4S)-2-N-(3-amino-3-oxopropyl)-3-N-[(6-bromopyridin-3-yl)methyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2,3-dicarboxamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2C(C(C1C23CC3)C(=O)NCCC(=O)N)C(=O)NCC4=CN=C(C=C4)Br

>  <Isomeric SMILES>
C1C[C@H]2[C@H]([C@@H]([C@@H]1C23CC3)C(=O)NCCC(=O)N)C(=O)NCC4=CN=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C20H25BrN4O3/c21-14-4-1-11(9-24-14)10-25-19(28)17-13-3-2-12(20(13)6-7-20)16(17)18(27)23-8-5-15(22)26/h1,4,9,12-13,16-17H,2-3,5-8,10H2,(H2,22,26)(H,23,27)(H,25,28)/t12-,13+,16-,17-/m1/s1

>  <InChI Key>
BODXESHAEGUASH-DLTLXFJOSA-N

