
 CHEMBL131269

 76 81  0  0  0  0  0  0  0  0999 V2000
    0.7947    0.2014   -1.6550 C   0  0  0  0  0
    2.1440    0.1625   -0.9095 C   0  0  0  0  0
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    4.5116   -0.3956   -0.7877 C   0  0  0  0  0
    4.4905    1.2471    1.0772 N   0  0  0  0  0
    5.6373    0.8852    1.7670 C   0  0  0  0  0
    6.6225    0.3995    1.2198 O   0  0  0  0  0
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    8.9901    1.0935    4.7480 C   0  0  0  0  0
    8.9181    0.1748    5.7347 N   0  0  0  0  0
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    2.6864   -0.2023   -3.7019 H   0  0  0  0  0
    2.4935    2.0097   -3.1248 H   0  0  0  0  0
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    4.5377   -1.0778    0.0691 H   0  0  0  0  0
    5.4315   -0.5573   -1.3613 H   0  0  0  0  0
    3.9211    1.9417    1.5597 H   0  0  0  0  0
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    8.0586    2.1753    3.1467 H   0  0  0  0  0
    9.9561    1.5765    4.6349 H   0  0  0  0  0
    7.6975   -1.1868    6.6853 H   0  0  0  0  0
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    1.7319    6.7468    1.1982 H   0  0  0  0  0
    2.6572    7.2610   -1.0048 H   0  0  0  0  0
    2.6272    5.5861   -1.4825 H   0  0  0  0  0
    0.2644    8.1712   -0.0810 H   0  0  0  0  0
   -1.0766    7.7887   -1.1521 H   0  0  0  0  0
    1.4203    9.3699   -1.8406 H   0  0  0  0  0
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    0.7221    9.5271   -4.9218 H   0  0  0  0  0
    1.1372    7.8267   -6.6869 H   0  0  0  0  0
    1.3444    5.4310   -6.0948 H   0  0  0  0  0
    1.1417    4.6964   -3.7414 H   0  0  0  0  0
   -1.2900    5.5318   -1.4415 H   0  0  0  0  0
    0.0291    4.4310   -1.7114 H   0  0  0  0  0
   -0.6412    5.8113    0.9281 H   0  0  0  0  0
   -0.8443    4.1197    0.5425 H   0  0  0  0  0
    1.6855   -1.5217    0.3881 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL131269

>  <PubChem CID>
10436744

>  <Formula>
C30H39N3O3S

>  <Molecular Weight>
521.720000

>  <IUPAC Name>
N-[(1R,3S,4S)-7,7-dimethyl-4-(spiro[1,2-dihydroindene-3,4'-piperidine]-1'-ylsulfonylmethyl)-3-bicyclo[2.2.1]heptanyl]-2-pyridin-4-ylacetamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)NC(=O)CC3=CC=NC=C3)CS(=O)(=O)N4CCC5(CCC6=CC=CC=C65)CC4)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@]1([C@H](C2)NC(=O)CC3=CC=NC=C3)CS(=O)(=O)N4CCC5(CCC6=CC=CC=C65)CC4)C

>  <InChI Std. ID>
InChI=1S/C30H39N3O3S/c1-28(2)24-8-12-30(28,26(20-24)32-27(34)19-22-9-15-31-16-10-22)21-37(35,36)33-17-13-29(14-18-33)11-7-23-5-3-4-6-25(23)29/h3-6,9-10,15-16,24,26H,7-8,11-14,17-21H2,1-2H3,(H,32,34)/t24-,26+,30-/m1/s1

>  <InChI Key>
DMLVYVRRSAAXED-MQRABVPWSA-N

