
 CHEMBL131499

 63 67  0  0  0  0  0  0  0  0999 V2000
    4.3684    1.3520   -4.3674 C   0  0  0  0  0
    4.3527    2.8514   -3.9746 C   0  0  0  0  0
    3.8412    3.7591   -5.1062 C   0  0  0  0  0
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    1.9399    2.9205   -3.8474 C   0  0  0  0  0
    3.1789    3.3128   -3.0041 C   0  0  0  0  0
    3.2995    4.9033   -3.0223 C   0  0  0  0  0
    3.8423    5.1608   -4.4621 C   0  0  0  0  0
    2.0066    5.7305   -2.7880 C   0  0  0  0  0
    2.2754    7.1799   -2.8217 C   0  0  0  0  0
    2.5318    8.3100   -2.8722 N   0  0  0  0  0
    4.2766    5.2631   -2.0411 O   0  0  0  0  0
    3.3190    2.6191   -1.6451 C   0  0  0  0  0
    1.9681    2.7931   -0.4949 S   0  0  0  0  0
    1.8984    4.1613   -0.0358 O   0  0  0  0  0
    0.8079    2.1319   -1.0525 O   0  0  0  0  0
    2.5189    1.8581    0.8084 N   0  0  0  0  0
    2.4712    0.3839    0.6765 C   0  0  0  0  0
    3.6862   -0.2859    1.3074 C   0  0  0  0  0
    3.9322    0.1717    2.7571 C   0  0  0  0  0
    3.6760    1.6770    2.9604 C   0  0  0  0  0
    3.6126    2.4187    1.6325 C   0  0  0  0  0
    5.3632   -0.1996    3.1593 C   0  0  0  0  0
    5.4191   -1.0696    4.1793 C   0  0  0  0  0
    4.0577   -1.3705    4.5780 C   0  0  0  0  0
    3.6079   -2.1986    5.5916 C   0  0  0  0  0
    2.2298   -2.3102    5.7928 C   0  0  0  0  0
    1.3294   -1.5956    4.9880 C   0  0  0  0  0
    1.7925   -0.7605    3.9691 C   0  0  0  0  0
    3.1623   -0.6587    3.7674 C   0  0  0  0  0
    5.7936    3.1541   -3.5117 C   0  0  0  0  0
    3.4145    0.9569   -4.7212 H   0  0  0  0  0
    4.6751    0.7276   -3.5209 H   0  0  0  0  0
    5.0887    1.1814   -5.1765 H   0  0  0  0  0
    4.4100    3.7195   -6.0383 H   0  0  0  0  0
    1.7379    4.1279   -5.6730 H   0  0  0  0  0
    2.2733    2.4709   -5.9577 H   0  0  0  0  0
    1.7309    1.8465   -3.7931 H   0  0  0  0  0
    1.0155    3.4155   -3.5404 H   0  0  0  0  0
    4.8486    5.5930   -4.4469 H   0  0  0  0  0
    3.2114    5.8388   -5.0473 H   0  0  0  0  0
    1.5502    5.5039   -1.8282 H   0  0  0  0  0
    1.2558    5.5186   -3.5558 H   0  0  0  0  0
    4.5371    6.1949   -2.1705 H   0  0  0  0  0
    4.2184    2.9637   -1.1276 H   0  0  0  0  0
    3.4223    1.5411   -1.8010 H   0  0  0  0  0
    2.4260    0.0860   -0.3762 H   0  0  0  0  0
    1.5463    0.0293    1.1401 H   0  0  0  0  0
    4.5620   -0.0411    0.6887 H   0  0  0  0  0
    3.5722   -1.3763    1.2466 H   0  0  0  0  0
    4.4526    2.1325    3.5887 H   0  0  0  0  0
    2.7281    1.8473    3.4878 H   0  0  0  0  0
    3.4229    3.4761    1.8434 H   0  0  0  0  0
    4.5680    2.3478    1.1019 H   0  0  0  0  0
    6.2382    0.2042    2.6668 H   0  0  0  0  0
    6.3005   -1.4800    4.6448 H   0  0  0  0  0
    4.3027   -2.7441    6.2209 H   0  0  0  0  0
    1.8496   -2.9502    6.5852 H   0  0  0  0  0
    0.2600   -1.6864    5.1649 H   0  0  0  0  0
    1.0864   -0.1963    3.3687 H   0  0  0  0  0
    5.9875    4.1910   -3.2395 H   0  0  0  0  0
    6.5064    2.9131   -4.3093 H   0  0  0  0  0
    6.0574    2.5415   -2.6419 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  6  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  3  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
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 14 16  2  0  0  0
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 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL131499

>  <PubChem CID>
10026274

>  <Formula>
C25H32N2O3S

>  <Molecular Weight>
440.602000

>  <IUPAC Name>
2-[(1R,3S,4S)-3-hydroxy-7,7-dimethyl-4-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)-3-bicyclo[2.2.1]heptanyl]acetonitrile

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)(CC#N)O)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@]1([C@](C2)(CC#N)O)CS(=O)(=O)N3CCC4(CC3)C=CC5=CC=CC=C45)C

>  <InChI Std. ID>
InChI=1S/C25H32N2O3S/c1-22(2)20-8-10-24(22,25(28,17-20)11-14-26)18-31(29,30)27-15-12-23(13-16-27)9-7-19-5-3-4-6-21(19)23/h3-7,9,20,28H,8,10-13,15-18H2,1-2H3/t20-,24+,25-/m1/s1

>  <InChI Key>
AQSJOHFTCLAXDU-DCEDVJGZSA-N

