
 CHEMBL127049

 63 67  0  0  0  0  0  0  0  0999 V2000
    4.1570    0.2977   -2.8016 C   0  0  0  0  0
    4.7255    1.6757   -2.3765 C   0  0  0  0  0
    5.2902    2.4781   -3.5613 C   0  0  0  0  0
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    2.9003    2.8839   -3.4013 C   0  0  0  0  0
    3.6570    2.8092   -2.0511 C   0  0  0  0  0
    4.5523    4.1229   -1.9199 C   0  0  0  0  0
    5.7142    3.8122   -2.9135 C   0  0  0  0  0
    3.8983    5.4841   -2.2804 C   0  0  0  0  0
    4.8399    6.6049   -2.0964 C   0  0  0  0  0
    5.6182    7.4503   -1.9516 N   0  0  0  0  0
    5.0356    4.1709   -0.5742 O   0  0  0  0  0
    2.8224    2.4108   -0.8287 C   0  0  0  0  0
    1.3922    3.4097   -0.4580 S   0  0  0  0  0
    1.8182    4.7182   -0.0179 O   0  0  0  0  0
    0.4403    3.2578   -1.5374 O   0  0  0  0  0
    0.7646    2.6086    0.8970 N   0  0  0  0  0
    0.0641    1.3220    0.6839 C   0  0  0  0  0
    0.3333    0.3316    1.8111 C   0  0  0  0  0
    0.0718    0.9316    3.2051 C   0  0  0  0  0
    0.5474    2.3921    3.3252 C   0  0  0  0  0
    1.4783    2.7741    2.1818 C   0  0  0  0  0
    0.7449    0.0500    4.2619 C   0  0  0  0  0
   -0.1232   -0.5051    5.1213 C   0  0  0  0  0
   -1.4541   -0.0638    4.7513 C   0  0  0  0  0
   -2.6686   -0.3612    5.3448 C   0  0  0  0  0
   -3.8258    0.2051    4.8044 C   0  0  0  0  0
   -3.7525    1.0577    3.6923 C   0  0  0  0  0
   -2.5222    1.3552    3.1025 C   0  0  0  0  0
   -1.3757    0.7826    3.6365 C   0  0  0  0  0
    5.7543    1.3555   -1.2717 C   0  0  0  0  0
    3.3962    0.3327   -3.5833 H   0  0  0  0  0
    3.7093   -0.2227   -1.9477 H   0  0  0  0  0
    4.9619   -0.3397   -3.1869 H   0  0  0  0  0
    6.1010    1.9979   -4.1144 H   0  0  0  0  0
    4.1483    3.6661   -5.0330 H   0  0  0  0  0
    3.8419    1.9309   -5.1251 H   0  0  0  0  0
    2.1819    2.0646   -3.5141 H   0  0  0  0  0
    2.3236    3.8015   -3.5401 H   0  0  0  0  0
    6.6764    3.7186   -2.3988 H   0  0  0  0  0
    5.8380    4.5778   -3.6873 H   0  0  0  0  0
    3.0239    5.6875   -1.6684 H   0  0  0  0  0
    3.5679    5.5015   -3.3238 H   0  0  0  0  0
    5.7546    4.8281   -0.5119 H   0  0  0  0  0
    3.4390    2.3963    0.0743 H   0  0  0  0  0
    2.4324    1.3995   -0.9760 H   0  0  0  0  0
    0.3740    0.8586   -0.2585 H   0  0  0  0  0
   -1.0063    1.5267    0.5925 H   0  0  0  0  0
    1.3842    0.0157    1.7359 H   0  0  0  0  0
   -0.2639   -0.5752    1.6476 H   0  0  0  0  0
    1.0610    2.5677    4.2794 H   0  0  0  0  0
   -0.3045    3.0849    3.3134 H   0  0  0  0  0
    1.7733    3.8191    2.3207 H   0  0  0  0  0
    2.3877    2.1639    2.1969 H   0  0  0  0  0
    1.8152   -0.1034    4.3075 H   0  0  0  0  0
    0.0995   -1.1570    5.9504 H   0  0  0  0  0
   -2.7261   -1.0126    6.2101 H   0  0  0  0  0
   -4.7927   -0.0098    5.2528 H   0  0  0  0  0
   -4.6624    1.4970    3.2897 H   0  0  0  0  0
   -2.4777    2.0330    2.2564 H   0  0  0  0  0
    6.2949    2.2142   -0.8751 H   0  0  0  0  0
    6.5181    0.6675   -1.6534 H   0  0  0  0  0
    5.2681    0.8647   -0.4208 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 17  1  0  0  0
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 17 22  1  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>
CHEMBL127049

>  <PubChem CID>
44351251

>  <Formula>
C25H32N2O3S

>  <Molecular Weight>
440.602000

>  <IUPAC Name>
2-[(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(C2CC[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+/m0/s1

>  <InChI Key>
AQSJOHFTCLAXDU-DUXSLQFZSA-N

