
 CHEMBL339155

 85 90  0  0  0  0  0  0  0  0999 V2000
    0.4612    0.0813   -1.2993 C   0  0  0  0  0
    1.8994   -0.0338   -0.7579 C   0  0  0  0  0
    2.8644   -0.8192   -1.6960 C   0  0  0  0  0
    2.8974    0.0043   -2.9873 C   0  0  0  0  0
    2.8510    1.4366   -2.4556 C   0  0  0  0  0
    2.7605    1.2705   -0.8810 C   0  0  0  0  0
    4.2089    0.8073   -0.4726 C   0  0  0  0  0
    4.2456   -0.6445   -1.0233 C   0  0  0  0  0
    4.5215    0.8418    0.9388 N   0  0  0  0  0
    5.7434    0.4396    1.4406 C   0  0  0  0  0
    6.6472   -0.0250    0.7583 O   0  0  0  0  0
    5.8146    0.6290    2.9455 C   0  0  0  0  0
    7.1595    0.2148    3.5339 C   0  0  0  0  0
    7.2003    0.3174    5.0759 C   0  0  0  0  0
    8.5457   -0.1955    5.6182 C   0  0  0  0  0
    9.6770    0.7990    5.3580 C   0  0  0  0  0
    9.3092    2.2048    5.8317 C   0  0  0  0  0
    8.0343    2.6681    5.2790 N   0  0  0  0  0
    6.9545    1.7382    5.6189 C   0  0  0  0  0
    2.2356    2.6125   -0.3552 C   0  0  0  0  0
    1.8930    2.8180    1.3832 S   0  0  0  0  0
    0.8027    1.9382    1.7399 O   0  0  0  0  0
    3.1413    2.7994    2.1140 O   0  0  0  0  0
    1.3135    4.3820    1.4311 N   0  0  0  0  0
    2.1170    5.5417    1.0459 C   0  0  0  0  0
    1.2581    6.3542    0.0827 C   0  0  0  0  0
   -0.2058    6.5939    0.5667 C   0  0  0  0  0
   -0.3560    7.9966    1.2328 C   0  0  0  0  0
   -0.6224    9.0145    0.1086 C   0  0  0  0  0
   -1.2976    8.1588   -0.9148 C   0  0  0  0  0
   -2.0072    8.5681   -2.0325 C   0  0  0  0  0
   -2.4963    7.5955   -2.9099 C   0  0  0  0  0
   -2.2603    6.2356   -2.6713 C   0  0  0  0  0
   -1.5367    5.8333   -1.5508 C   0  0  0  0  0
   -1.0677    6.8031   -0.6693 C   0  0  0  0  0
   -0.8036    5.4818    1.4765 C   0  0  0  0  0
    0.2238    4.7586    2.3349 C   0  0  0  0  0
    1.8143   -0.7096    0.6300 C   0  0  0  0  0
    0.3814    0.5574   -2.2788 H   0  0  0  0  0
   -0.1622    0.6696   -0.6170 H   0  0  0  0  0
    0.0091   -0.9131   -1.3924 H   0  0  0  0  0
    2.6025   -1.8665   -1.8676 H   0  0  0  0  0
    3.7941   -0.1809   -3.5879 H   0  0  0  0  0
    2.0302   -0.2073   -3.6219 H   0  0  0  0  0
    1.9837    1.9636   -2.8702 H   0  0  0  0  0
    3.7376    2.0057   -2.7585 H   0  0  0  0  0
    4.9716    1.4191   -0.9705 H   0  0  0  0  0
    4.3815   -1.3879   -0.2300 H   0  0  0  0  0
    5.0678   -0.7774   -1.7358 H   0  0  0  0  0
    4.0328    1.4948    1.5486 H   0  0  0  0  0
    5.0114    0.0358    3.3989 H   0  0  0  0  0
    5.6219    1.6868    3.1504 H   0  0  0  0  0
    7.9503    0.8194    3.0756 H   0  0  0  0  0
    7.3683   -0.8237    3.2451 H   0  0  0  0  0
    6.4103   -0.3358    5.4702 H   0  0  0  0  0
    8.7942   -1.1703    5.1832 H   0  0  0  0  0
    8.4544   -0.3501    6.7013 H   0  0  0  0  0
   10.5840    0.4638    5.8737 H   0  0  0  0  0
    9.9154    0.8201    4.2880 H   0  0  0  0  0
    9.2645    2.2331    6.9271 H   0  0  0  0  0
   10.0972    2.9056    5.5349 H   0  0  0  0  0
    8.1159    2.7325    4.2644 H   0  0  0  0  0
    6.8446    1.6995    6.7106 H   0  0  0  0  0
    6.0073    2.1415    5.2480 H   0  0  0  0  0
    1.2903    2.8569   -0.8558 H   0  0  0  0  0
    2.9613    3.3882   -0.6213 H   0  0  0  0  0
    3.0513    5.2526    0.5568 H   0  0  0  0  0
    2.3909    6.1336    1.9265 H   0  0  0  0  0
    1.7620    7.3055   -0.1323 H   0  0  0  0  0
    1.2454    5.8072   -0.8703 H   0  0  0  0  0
    0.5129    8.2765    1.8385 H   0  0  0  0  0
   -1.2238    8.0125    1.9073 H   0  0  0  0  0
    0.3125    9.4179   -0.2928 H   0  0  0  0  0
   -1.2632    9.8309    0.4538 H   0  0  0  0  0
   -2.1760    9.6210   -2.2345 H   0  0  0  0  0
   -3.0545    7.8938   -3.7931 H   0  0  0  0  0
   -2.6330    5.4891   -3.3689 H   0  0  0  0  0
   -1.3338    4.7791   -1.3884 H   0  0  0  0  0
   -1.5980    5.8788    2.1207 H   0  0  0  0  0
   -1.2923    4.7134    0.8656 H   0  0  0  0  0
    0.5949    5.4048    3.1387 H   0  0  0  0  0
   -0.2416    3.8928    2.8140 H   0  0  0  0  0
    0.7749   -0.8400    0.9541 H   0  0  0  0  0
    2.2482   -1.7156    0.6206 H   0  0  0  0  0
    2.3058   -0.1440    1.4209 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  7 47  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 55  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 17  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 17 60  1  0  0  0
 17 61  1  0  0  0
 18 19  1  0  0  0
 18 62  1  0  0  0
 19 63  1  0  0  0
 19 64  1  0  0  0
 20 21  1  0  0  0
 20 65  1  0  0  0
 20 66  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 37  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 67  1  0  0  0
 25 68  1  0  0  0
 26 27  1  0  0  0
 26 69  1  0  0  0
 26 70  1  0  0  0
 27 36  1  0  0  0
 27 28  1  0  0  0
 27 35  1  0  0  0
 28 29  1  0  0  0
 28 71  1  0  0  0
 28 72  1  0  0  0
 29 30  1  0  0  0
 29 73  1  0  0  0
 29 74  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 75  1  0  0  0
 32 33  2  0  0  0
 32 76  1  0  0  0
 33 34  1  0  0  0
 33 77  1  0  0  0
 34 35  2  0  0  0
 34 78  1  0  0  0
 36 37  1  0  0  0
 36 79  1  0  0  0
 36 80  1  0  0  0
 37 81  1  0  0  0
 37 82  1  0  0  0
 38 83  1  0  0  0
 38 84  1  0  0  0
 38 85  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL339155

>  <PubChem CID>
9984805

>  <Formula>
C31H47N3O3S

>  <Molecular Weight>
541.795000

>  <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]-3-piperidin-3-ylpropanamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(C2CCC1(C(C2)NC(=O)CCC3CCCNC3)CS(=O)(=O)N4CCC5(CCC6=CC=CC=C65)CC4)C

>  <Isomeric SMILES>
CC1([C@@H]2CC[C@]1([C@H](C2)NC(=O)CCC3CCCNC3)CS(=O)(=O)N4CCC5(CCC6=CC=CC=C65)CC4)C

>  <InChI Std. ID>
InChI=1S/C31H47N3O3S/c1-29(2)25-12-14-31(29,27(20-25)33-28(35)10-9-23-6-5-17-32-21-23)22-38(36,37)34-18-15-30(16-19-34)13-11-24-7-3-4-8-26(24)30/h3-4,7-8,23,25,27,32H,5-6,9-22H2,1-2H3,(H,33,35)/t23?,25-,27+,31-/m1/s1

>  <InChI Key>
CVHZNGFFODOVCS-SQELAJNSSA-N

