
 SCHEMBL2683422

 71 75  0  0  0  0  0  0  0  0999 V2000
    6.4235   13.7259    1.3294 C   0  0  0  0  0
    7.6904   13.0567    1.7936 C   0  0  0  0  0
    8.5981   13.6974    2.3193 O   0  0  0  0  0
    7.8418   11.5883    1.5876 C   0  0  0  0  0
    6.7429   10.7449    1.3892 C   0  0  0  0  0
    6.9381    9.3725    1.1874 C   0  0  0  0  0
    8.2304    8.8284    1.1800 C   0  0  0  0  0
    9.3246    9.6802    1.3884 C   0  0  0  0  0
    9.1322   11.0472    1.5959 C   0  0  0  0  0
    8.4627    7.3586    0.9384 C   0  0  0  0  0
    9.1013    7.1508   -0.3430 N   0  0  0  0  0
    9.8055    6.0012   -0.6247 C   0  0  0  0  0
    9.9557    5.0916    0.1871 O   0  0  0  0  0
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   12.3230    5.3581   -3.2135 C   0  0  0  0  0
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   11.0519    2.9389   -3.9739 O   0  0  0  0  0
    9.5592    2.9363   -2.2307 N   0  0  0  0  0
    9.0405    1.6289   -2.5819 C   0  0  0  0  0
    7.6399    1.3788   -2.0360 C   0  0  0  0  0
    6.5827    2.2633   -2.7051 C   0  0  0  0  0
    5.1865    1.9360   -2.1594 C   0  0  0  0  0
    4.1333    2.7738   -2.7388 N   0  0  0  0  0
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   13.6763    7.5352   -2.5251 C   0  0  0  0  0
   13.3510    6.8360   -1.2214 C   0  0  0  0  0
    6.1961   13.4358    0.3001 H   0  0  0  0  0
    6.5665   14.8111    1.3437 H   0  0  0  0  0
    5.5951   13.4751    1.9962 H   0  0  0  0  0
    5.7269   11.1292    1.4019 H   0  0  0  0  0
    6.0700    8.7318    1.0404 H   0  0  0  0  0
   10.3373    9.2799    1.3890 H   0  0  0  0  0
    9.9955   11.6909    1.7572 H   0  0  0  0  0
    7.5144    6.8081    0.9227 H   0  0  0  0  0
    9.0741    6.9332    1.7420 H   0  0  0  0  0
    8.8025    7.7446   -1.1064 H   0  0  0  0  0
    9.3023    5.7476   -2.6451 H   0  0  0  0  0
   10.8202    8.1009   -2.2042 H   0  0  0  0  0
   10.3253    7.6061   -4.7680 H   0  0  0  0  0
   11.7884    5.5085   -5.4725 H   0  0  0  0  0
   13.2358    4.7836   -3.3794 H   0  0  0  0  0
   11.6937    4.3651   -1.3873 H   0  0  0  0  0
    9.4796    3.2351   -1.2616 H   0  0  0  0  0
    9.7355    0.8928   -2.1618 H   0  0  0  0  0
    9.0527    1.5066   -3.6707 H   0  0  0  0  0
    7.6277    1.5432   -0.9518 H   0  0  0  0  0
    7.3850    0.3252   -2.2059 H   0  0  0  0  0
    6.5998    2.1061   -3.7909 H   0  0  0  0  0
    6.8300    3.3157   -2.5267 H   0  0  0  0  0
    5.1880    2.0254   -1.0651 H   0  0  0  0  0
    4.9694    0.8856   -2.3937 H   0  0  0  0  0
    4.6298    4.7284   -3.3107 H   0  0  0  0  0
    4.9653    4.4088   -1.6001 H   0  0  0  0  0
    2.8092    4.8053   -0.9552 H   0  0  0  0  0
    2.6300    5.6554   -2.5024 H   0  0  0  0  0
    1.0234    3.5559   -1.9190 H   0  0  0  0  0
    1.6947    3.7123   -3.5572 H   0  0  0  0  0
    2.7951    2.0652   -1.2354 H   0  0  0  0  0
    2.4308    1.5014   -2.8854 H   0  0  0  0  0
   13.5187    8.6060   -2.5842 H   0  0  0  0  0
   14.5262    7.1816   -3.0990 H   0  0  0  0  0
   14.0037    6.0237   -0.9191 H   0  0  0  0  0
   12.9907    7.4463   -0.4025 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2683422

>  <PubChem CID>
67495987

>  <Formula>
C28H37N3O3

>  <Molecular Weight>
463.622000

>  <IUPAC Name>
(1R,2R,3R,4S)-3-N-[(4-acetylphenyl)methyl]-2-N-(4-pyrrolidin-1-ylbutyl)spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)C1=CC=C(C=C1)CNC(=O)C2C3C=CC(C2C(=O)NCCCCN4CCCC4)C35CC5

>  <Isomeric SMILES>
CC(=O)C1=CC=C(C=C1)CNC(=O)[C@@H]2[C@@H]3C=C[C@H]([C@H]2C(=O)NCCCCN4CCCC4)C35CC5

>  <InChI Std. ID>
InChI=1S/C28H37N3O3/c1-19(32)21-8-6-20(7-9-21)18-30-27(34)25-23-11-10-22(28(23)12-13-28)24(25)26(33)29-14-2-3-15-31-16-4-5-17-31/h6-11,22-25H,2-5,12-18H2,1H3,(H,29,33)(H,30,34)/t22-,23+,24-,25-/m1/s1

>  <InChI Key>
ADYKBYJCXNTIFB-ZFFYZDHPSA-N

