
 CHEMBL142004

 62 64  0  0  0  0  0  0  0  0999 V2000
    0.1024    0.0637   -2.1504 C   0  0  0  0  0
   -1.3590    0.2873   -1.7295 C   0  0  0  0  0
   -1.5137    0.0482   -0.2748 N   0  0  0  0  0
   -0.6759    0.9952    0.4974 C   0  0  0  0  0
    0.8101    0.7988    0.1554 C   0  0  0  0  0
    1.0799    0.9732   -1.3622 C   0  0  0  0  0
    2.5276    0.5651   -1.6842 C   0  0  0  0  0
    3.4340    1.4762   -2.2731 C   0  0  0  0  0
    4.7441    1.0874   -2.5677 C   0  0  0  0  0
    5.1751   -0.2088   -2.2810 C   0  0  0  0  0
    4.2961   -1.1219   -1.6974 C   0  0  0  0  0
    2.9839   -0.7427   -1.4010 C   0  0  0  0  0
    6.8198   -0.6909   -2.6544 Cl  0  0  0  0  0
    0.8997    2.3254   -1.7391 O   0  0  0  0  0
   -2.9225    0.1543    0.1630 C   0  0  0  0  0
   -3.7779   -1.0240   -0.3336 C   0  0  0  0  0
   -5.1923   -0.9482    0.2604 C   0  0  0  0  0
   -6.1122   -2.0903   -0.2250 C   0  0  0  0  0
   -5.5479   -3.4795    0.0718 C   0  0  0  0  0
   -5.3249   -4.3735   -0.9955 C   0  0  0  0  0
   -4.8021   -5.6482   -0.7587 C   0  0  0  0  0
   -4.4905   -6.0471    0.5411 C   0  0  0  0  0
   -4.6981   -5.1715    1.6078 C   0  0  0  0  0
   -5.2220   -3.8951    1.3798 C   0  0  0  0  0
   -7.5284   -1.9062    0.3153 C   0  0  0  0  0
   -8.6025   -1.7784   -0.5884 C   0  0  0  0  0
   -9.9072   -1.5937   -0.1208 C   0  0  0  0  0
  -10.1583   -1.5295    1.2504 C   0  0  0  0  0
   -9.1055   -1.6488    2.1574 C   0  0  0  0  0
   -7.7989   -1.8357    1.6989 C   0  0  0  0  0
    1.7433    4.2975   -4.9912 I   0  0  0  0  0
    0.3239   -1.0047   -1.9406 H   0  0  0  0  0
    0.2208    0.2283   -3.2435 H   0  0  0  0  0
   -1.9630   -0.4339   -2.3144 H   0  0  0  0  0
   -1.7096    1.3062   -2.0017 H   0  0  0  0  0
   -0.9992    2.0437    0.3178 H   0  0  0  0  0
   -0.7889    0.8036    1.5877 H   0  0  0  0  0
    1.4403    1.5013    0.7431 H   0  0  0  0  0
    1.0648   -0.2344    0.4729 H   0  0  0  0  0
    3.1372    2.4877   -2.5104 H   0  0  0  0  0
    5.4251    1.7969   -3.0210 H   0  0  0  0  0
    4.6266   -2.1274   -1.4738 H   0  0  0  0  0
    2.3278   -1.4752   -0.9513 H   0  0  0  0  0
   -0.0210    2.6242   -1.5478 H   0  0  0  0  0
   -3.3667    1.1231   -0.1605 H   0  0  0  0  0
   -2.9560    0.1186    1.2757 H   0  0  0  0  0
   -3.2929   -1.9729   -0.0173 H   0  0  0  0  0
   -3.8615   -1.0133   -1.4389 H   0  0  0  0  0
   -5.6510    0.0206   -0.0385 H   0  0  0  0  0
   -5.1152   -0.9657    1.3684 H   0  0  0  0  0
   -6.1722   -1.9924   -1.3324 H   0  0  0  0  0
   -5.5581   -4.0850   -2.0127 H   0  0  0  0  0
   -4.6374   -6.3268   -1.5858 H   0  0  0  0  0
   -4.0839   -7.0338    0.7218 H   0  0  0  0  0
   -4.4486   -5.4804    2.6147 H   0  0  0  0  0
   -5.3526   -3.2400    2.2233 H   0  0  0  0  0
   -8.4307   -1.8224   -1.6566 H   0  0  0  0  0
  -10.7246   -1.4981   -0.8237 H   0  0  0  0  0
  -11.1684   -1.3831    1.6099 H   0  0  0  0  0
   -9.3007   -1.5911    3.2213 H   0  0  0  0  0
   -7.0102   -1.9056    2.4281 H   0  0  0  0  0
    2.2691    4.7348   -3.4072 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 15  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 14  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 11 42  1  0  0  0
 12 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
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 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 25  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 55  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 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
 30 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL142004

>  <PubChem CID>
49796697

>  <Formula>
C27H31ClINO

>  <Molecular Weight>
547.905000

>  <IUPAC Name>
4-(4-chlorophenyl)-1-(4,4-diphenylbutyl)piperidin-4-ol;hydroiodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C3=CC=CC=C3)C4=CC=CC=C4.I

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C3=CC=CC=C3)C4=CC=CC=C4.I

>  <InChI Std. ID>
InChI=1S/C27H30ClNO.HI/c28-25-15-13-24(14-16-25)27(30)17-20-29(21-18-27)19-7-12-26(22-8-3-1-4-9-22)23-10-5-2-6-11-23;/h1-6,8-11,13-16,26,30H,7,12,17-21H2;1H

>  <InChI Key>
CDPQHIVVKVCQKX-UHFFFAOYSA-N

