
 CHEMBL128124

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.3418   -0.0756   -0.0014 C   0  0  0  0  0
    2.8664   -0.1213   -0.2686 C   0  0  0  0  0
    3.2559   -1.1594   -1.3376 C   0  0  0  0  0
    2.5898   -0.6130   -2.6256 C   0  0  0  0  0
    2.6441    0.9172   -2.4424 C   0  0  0  0  0
    3.4624    1.0741   -1.1366 C   0  0  0  0  0
    4.9388    0.5925   -1.4276 C   0  0  0  0  0
    4.7776   -0.9600   -1.4812 C   0  0  0  0  0
    5.6194    1.0724   -2.7425 C   0  0  0  0  0
    7.0222    0.6334   -2.8194 N   0  0  0  0  0
    5.7484    0.9987   -0.3180 O   0  0  0  0  0
    3.3081    2.4120   -0.4024 C   0  0  0  0  0
    3.6943    3.9014   -1.3063 S   0  0  0  0  0
    5.1188    3.9906   -1.5502 O   0  0  0  0  0
    2.7397    4.0366   -2.3846 O   0  0  0  0  0
    3.3358    5.1056   -0.1560 N   0  0  0  0  0
    4.3871    5.4046    0.8455 C   0  0  0  0  0
    3.8525    6.2859    1.9687 C   0  0  0  0  0
    2.6476    5.6417    2.6781 C   0  0  0  0  0
    1.7618    4.8248    1.7175 C   0  0  0  0  0
    1.9339    5.2822    0.2747 C   0  0  0  0  0
    1.8177    6.7214    3.3755 C   0  0  0  0  0
    1.7286    6.5467    4.7030 C   0  0  0  0  0
    2.4897    5.3606    5.0452 C   0  0  0  0  0
    2.6930    4.7856    6.2880 C   0  0  0  0  0
    3.4866    3.6391    6.3653 C   0  0  0  0  0
    4.0600    3.0885    5.2090 C   0  0  0  0  0
    3.8436    3.6713    3.9576 C   0  0  0  0  0
    3.0531    4.8110    3.8845 C   0  0  0  0  0
    3.5047   -0.3666    1.1165 C   0  0  0  0  0
    0.7243    0.1125   -0.8813 H   0  0  0  0  0
    1.0972    0.7009    0.7310 H   0  0  0  0  0
    1.0024   -1.0344    0.4099 H   0  0  0  0  0
    2.9843   -2.1939   -1.1175 H   0  0  0  0  0
    3.1181   -0.9314   -3.5310 H   0  0  0  0  0
    1.5532   -0.9549   -2.7151 H   0  0  0  0  0
    1.6347    1.3319   -2.3442 H   0  0  0  0  0
    3.0866    1.4169   -3.3072 H   0  0  0  0  0
    5.3251   -1.4671   -0.6813 H   0  0  0  0  0
    5.1267   -1.3955   -2.4251 H   0  0  0  0  0
    5.6111    2.1567   -2.8282 H   0  0  0  0  0
    5.1027    0.6794   -3.6259 H   0  0  0  0  0
    7.4984    1.0239   -2.0059 H   0  0  0  0  0
    7.4529    1.0967   -3.6239 H   0  0  0  0  0
    6.3350    0.2564   -0.0904 H   0  0  0  0  0
    3.9105    2.4306    0.5100 H   0  0  0  0  0
    2.2593    2.5227   -0.1143 H   0  0  0  0  0
    5.2013    5.9391    0.3418 H   0  0  0  0  0
    4.8012    4.4787    1.2530 H   0  0  0  0  0
    3.5595    7.2511    1.5316 H   0  0  0  0  0
    4.6621    6.5065    2.6767 H   0  0  0  0  0
    0.7023    4.8952    1.9953 H   0  0  0  0  0
    2.0118    3.7588    1.7816 H   0  0  0  0  0
    1.2499    4.7211   -0.3704 H   0  0  0  0  0
    1.6630    6.3379    0.1617 H   0  0  0  0  0
    1.3454    7.5361    2.8431 H   0  0  0  0  0
    1.1995    7.1629    5.4112 H   0  0  0  0  0
    2.2514    5.2121    7.1825 H   0  0  0  0  0
    3.6642    3.1694    7.3297 H   0  0  0  0  0
    4.6792    2.1973    5.2895 H   0  0  0  0  0
    4.2889    3.2260    3.0747 H   0  0  0  0  0
    4.5737   -0.5746    1.1066 H   0  0  0  0  0
    3.0386   -1.2352    1.5996 H   0  0  0  0  0
    3.3482    0.4938    1.7757 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  1  0  0  0
  7 11  1  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 16  1  0  0  0
 13 15  2  0  0  0
 13 14  2  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
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 19 29  1  0  0  0
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 20 53  1  0  0  0
 21 54  1  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 30 62  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL128124

>  <PubChem CID>
10455392

>  <Formula>
C24H34N2O3S

>  <Molecular Weight>
430.607000

>  <IUPAC Name>
(1R,3R,4S)-3-(aminomethyl)-7,7-dimethyl-4-(spiro[indene-1,4'-piperidine]-1'-ylsulfonylmethyl)bicyclo[2.2.1]heptan-3-ol

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C24H34N2O3S/c1-21(2)19-8-10-23(21,24(27,15-19)16-25)17-30(28,29)26-13-11-22(12-14-26)9-7-18-5-3-4-6-20(18)22/h3-7,9,19,27H,8,10-17,25H2,1-2H3/t19-,23+,24+/m1/s1

>  <InChI Key>
DKSALKIFWFBTCZ-YGOYIFOWSA-N

