
 CHEMBL118544

 91 94  0  0  0  0  0  0  0  0999 V2000
    1.6389    0.1810   -1.9330 C   0  0  0  0  0
    3.1053   -0.2572   -1.7820 C   0  0  0  0  0
    3.6672    0.2945   -0.4602 C   0  0  0  0  0
    3.3327   -1.7997   -1.9342 C   0  0  0  0  0
    2.8464   -2.9099   -0.9168 C   0  0  0  0  0
    3.4763   -2.7338    0.4842 C   0  0  0  0  0
    1.3017   -2.8379   -0.7500 C   0  0  0  0  0
    0.6214   -3.8670    0.1833 C   0  0  0  0  0
   -0.8483   -3.7586    0.0974 N   0  0  0  0  0
   -1.3885   -2.4758    0.5497 C   0  0  0  0  0
   -2.7853   -2.3528   -0.0357 C   0  0  0  0  0
   -3.7513   -3.4673    0.4041 C   0  0  0  0  0
   -3.0352   -4.8432    0.5103 C   0  0  0  0  0
   -1.5359   -4.8166    0.8459 C   0  0  0  0  0
   -4.6227   -3.1815    1.5786 N   0  0  0  0  0
   -4.6873   -1.8472    2.1752 C   0  0  0  0  0
   -5.5733   -0.9593    1.3301 C   0  0  0  0  0
   -6.8609   -0.6892    1.5917 C   0  0  0  0  0
   -5.7772   -3.9475    1.8137 C   0  0  0  0  0
   -6.5894   -3.6769    2.6908 O   0  0  0  0  0
   -5.9618   -4.9423    0.9015 O   0  0  0  0  0
   -7.3235   -5.1806    0.5074 C   0  0  0  0  0
   -8.2175   -5.7938    1.5585 C   0  0  0  0  0
   -9.1218   -4.9769    2.2601 C   0  0  0  0  0
   -9.9046   -5.4940    3.2902 C   0  0  0  0  0
   -9.8042   -6.8508    3.6064 C   0  0  0  0  0
   -8.9380   -7.6901    2.8899 C   0  0  0  0  0
   -8.1407   -7.1564    1.8720 C   0  0  0  0  0
  -10.6016   -7.3921    4.7112 N   0  0  0  0  0
  -10.5682   -8.6152    4.9007 O   0  0  0  0  0
  -11.2669   -6.5967    5.3916 O   0  0  0  0  0
    3.3313   -4.2440   -1.5574 C   0  0  0  0  0
    2.5657   -4.9219   -2.5239 C   0  0  0  0  0
    3.0434   -6.0791   -3.1507 C   0  0  0  0  0
    4.3012   -6.5817   -2.8348 C   0  0  0  0  0
    5.0862   -5.9230   -1.8972 C   0  0  0  0  0
    4.6105   -4.7655   -1.2734 C   0  0  0  0  0
    4.0911    0.6123   -3.1289 S   0  0  0  0  0
    3.9403    2.0452   -2.9463 O   0  0  0  0  0
    5.4246    0.0384   -3.1871 O   0  0  0  0  0
    3.3072    0.2202   -4.6867 C   0  0  0  0  0
    2.5946    1.2116   -5.3715 C   0  0  0  0  0
    2.0606    0.9340   -6.6313 C   0  0  0  0  0
    2.2333   -0.3279   -7.2011 C   0  0  0  0  0
    2.9603   -1.3080   -6.5249 C   0  0  0  0  0
    3.5198   -1.0285   -5.2774 C   0  0  0  0  0
    1.1425   -0.3510   -2.7504 H   0  0  0  0  0
    1.5574    1.2532   -2.1433 H   0  0  0  0  0
    1.0630    0.0182   -1.0190 H   0  0  0  0  0
    3.6534    1.3904   -0.4448 H   0  0  0  0  0
    4.7075   -0.0152   -0.3129 H   0  0  0  0  0
    3.0775   -0.0257    0.4000 H   0  0  0  0  0
    4.4148   -1.9494   -2.0573 H   0  0  0  0  0
    2.8953   -2.0737   -2.9017 H   0  0  0  0  0
    4.5265   -2.4286    0.4270 H   0  0  0  0  0
    3.4325   -3.6650    1.0627 H   0  0  0  0  0
    2.9493   -1.9844    1.0808 H   0  0  0  0  0
    0.8116   -2.8534   -1.7317 H   0  0  0  0  0
    1.0965   -1.8586   -0.3206 H   0  0  0  0  0
    0.9568   -3.7327    1.2180 H   0  0  0  0  0
    0.9164   -4.8748   -0.1301 H   0  0  0  0  0
   -0.8215   -1.6224    0.1715 H   0  0  0  0  0
   -1.3927   -2.3892    1.6440 H   0  0  0  0  0
   -3.1623   -1.3475    0.1547 H   0  0  0  0  0
   -2.6927   -2.4077   -1.1303 H   0  0  0  0  0
   -4.4714   -3.5548   -0.4221 H   0  0  0  0  0
   -3.5291   -5.4986    1.2370 H   0  0  0  0  0
   -3.1403   -5.3377   -0.4647 H   0  0  0  0  0
   -1.3919   -4.6934    1.9275 H   0  0  0  0  0
   -1.1198   -5.7978    0.5838 H   0  0  0  0  0
   -3.6845   -1.4260    2.2846 H   0  0  0  0  0
   -5.0920   -1.9183    3.1929 H   0  0  0  0  0
   -5.1318   -0.5026    0.4498 H   0  0  0  0  0
   -7.3696   -1.1217    2.4497 H   0  0  0  0  0
   -7.4444   -0.0503    0.9359 H   0  0  0  0  0
   -7.2867   -5.8552   -0.3569 H   0  0  0  0  0
   -7.7501   -4.2436    0.1258 H   0  0  0  0  0
   -9.1758   -3.9105    2.0420 H   0  0  0  0  0
  -10.5587   -4.8244    3.8441 H   0  0  0  0  0
   -8.8594   -8.7498    3.1228 H   0  0  0  0  0
   -7.4511   -7.8049    1.3346 H   0  0  0  0  0
    1.5867   -4.5585   -2.8247 H   0  0  0  0  0
    2.4325   -6.5834   -3.8953 H   0  0  0  0  0
    4.6735   -7.4767   -3.3258 H   0  0  0  0  0
    6.0775   -6.2995   -1.6563 H   0  0  0  0  0
    5.2788   -4.2705   -0.5732 H   0  0  0  0  0
    2.4770    2.2090   -4.9532 H   0  0  0  0  0
    1.5259    1.7075   -7.1784 H   0  0  0  0  0
    1.8214   -0.5401   -8.1851 H   0  0  0  0  0
    3.1124   -2.2830   -6.9818 H   0  0  0  0  0
    4.1327   -1.7833   -4.7900 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  1 49  1  0  0  0
  2 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4  5  1  0  0  0
  4 53  1  0  0  0
  4 54  1  0  0  0
  5 32  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6 55  1  0  0  0
  6 56  1  0  0  0
  6 57  1  0  0  0
  7  8  1  0  0  0
  7 58  1  0  0  0
  7 59  1  0  0  0
  8  9  1  0  0  0
  8 60  1  0  0  0
  8 61  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 62  1  0  0  0
 10 63  1  0  0  0
 11 12  1  0  0  0
 11 64  1  0  0  0
 11 65  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 12 66  1  0  0  0
 13 14  1  0  0  0
 13 67  1  0  0  0
 13 68  1  0  0  0
 14 69  1  0  0  0
 14 70  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 71  1  0  0  0
 16 72  1  0  0  0
 17 18  2  0  0  0
 17 73  1  0  0  0
 18 74  1  0  0  0
 18 75  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 76  1  0  0  0
 22 77  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 78  1  0  0  0
 25 26  2  0  0  0
 25 79  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 80  1  0  0  0
 28 81  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 82  1  0  0  0
 34 35  2  0  0  0
 34 83  1  0  0  0
 35 36  1  0  0  0
 35 84  1  0  0  0
 36 37  2  0  0  0
 36 85  1  0  0  0
 37 86  1  0  0  0
 38 41  1  0  0  0
 38 40  2  0  0  0
 38 39  2  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 87  1  0  0  0
 43 44  2  0  0  0
 43 88  1  0  0  0
 44 45  1  0  0  0
 44 89  1  0  0  0
 45 46  2  0  0  0
 45 90  1  0  0  0
 46 91  1  0  0  0
M  CHG  2  29   1  31  -1
M  END

>  <Chemical Name>
CHEMBL118544

>  <PubChem CID>
483356

>  <Formula>
C36H45N3O6S

>  <Molecular Weight>
647.831000

>  <IUPAC Name>
(4-nitrophenyl)methyl N-[1-[5-(benzenesulfonyl)-3,5-dimethyl-3-phenylhexyl]piperidin-4-yl]-N-prop-2-enylcarbamate

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(CC(C)(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(C)(CC(C)(CCN1CCC(CC1)N(CC=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C36H45N3O6S/c1-5-23-38(34(40)45-27-29-16-18-32(19-17-29)39(41)42)31-20-24-37(25-21-31)26-22-36(4,30-12-8-6-9-13-30)28-35(2,3)46(43,44)33-14-10-7-11-15-33/h5-19,31H,1,20-28H2,2-4H3

>  <InChI Key>
AMVRDBMMKMRVFU-UHFFFAOYSA-N

