
 CHEMBL535844

 56 58  0  0  0  0  0  0  0  0999 V2000
    5.6518   -1.7027   -0.1445 C   0  0  0  0  0
    4.8410   -0.5470    0.3871 C   0  0  0  0  0
    5.4873    0.6836    0.5987 C   0  0  0  0  0
    4.7857    1.7791    1.0980 C   0  0  0  0  0
    3.4339    1.6614    1.4072 C   0  0  0  0  0
    2.7714    0.4499    1.2099 C   0  0  0  0  0
    3.4506   -0.6699    0.6810 C   0  0  0  0  0
    2.6987   -1.9891    0.4464 C   0  0  0  0  0
    2.9051   -2.8688    1.6710 C   0  0  0  0  0
    3.6143   -4.0801    1.5667 C   0  0  0  0  0
    3.8088   -4.8838    2.6942 C   0  0  0  0  0
    3.2909   -4.4937    3.9313 C   0  0  0  0  0
    2.5766   -3.2987    4.0444 C   0  0  0  0  0
    2.3841   -2.4871    2.9222 C   0  0  0  0  0
    1.2421   -1.7987    0.1544 N   0  0  0  0  0
    0.9470   -0.8962   -0.9907 C   0  0  0  0  0
    1.2742   -1.5313   -2.3498 C   0  0  0  0  0
    0.4811   -2.8402   -2.5601 C   0  0  0  0  0
    0.8029   -3.7682   -1.3545 C   0  0  0  0  0
    0.4857   -3.0681   -0.0152 C   0  0  0  0  0
    0.8509   -3.4223   -3.9347 C   0  0  0  0  0
    0.5757   -2.6663   -5.0963 C   0  0  0  0  0
    0.9054   -3.1556   -6.3616 C   0  0  0  0  0
    1.5096   -4.4048   -6.4940 C   0  0  0  0  0
    1.7820   -5.1713   -5.3598 C   0  0  0  0  0
    1.4563   -4.6908   -4.0875 C   0  0  0  0  0
   -0.8960   -2.5384   -2.5560 O   0  0  0  0  0
   -0.0769    2.0736   -4.1036 Cl  0  0  0  0  0
    6.7138   -1.4205   -0.3070 H   0  0  0  0  0
    5.2490   -2.0502   -1.1176 H   0  0  0  0  0
    5.6448   -2.5344    0.5873 H   0  0  0  0  0
    6.5412    0.7950    0.3744 H   0  0  0  0  0
    5.2949    2.7218    1.2508 H   0  0  0  0  0
    2.8948    2.5138    1.7997 H   0  0  0  0  0
    1.7202    0.3888    1.4605 H   0  0  0  0  0
    3.1562   -2.4829   -0.4300 H   0  0  0  0  0
    4.0212   -4.3982    0.6151 H   0  0  0  0  0
    4.3619   -5.8103    2.6085 H   0  0  0  0  0
    3.4416   -5.1186    4.8023 H   0  0  0  0  0
    2.1720   -3.0005    5.0031 H   0  0  0  0  0
    1.8268   -1.5657    3.0259 H   0  0  0  0  0
    1.4932    0.0618   -0.9213 H   0  0  0  0  0
   -0.1320   -0.6270   -0.9646 H   0  0  0  0  0
    1.0266   -0.7901   -3.1382 H   0  0  0  0  0
    2.3651   -1.7313   -2.4152 H   0  0  0  0  0
    0.2042   -4.7026   -1.4246 H   0  0  0  0  0
    1.8756   -4.0520   -1.3589 H   0  0  0  0  0
   -0.6033   -2.8464    0.0278 H   0  0  0  0  0
    0.6791   -3.7680    0.8239 H   0  0  0  0  0
    0.1032   -1.6953   -5.0205 H   0  0  0  0  0
    0.6917   -2.5626   -7.2416 H   0  0  0  0  0
    1.7651   -4.7809   -7.4756 H   0  0  0  0  0
    2.2486   -6.1421   -5.4661 H   0  0  0  0  0
    1.6839   -5.3149   -3.2368 H   0  0  0  0  0
   -1.3919   -3.3866   -2.7038 H   0  0  0  0  0
    1.1999    2.0031   -4.6107 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  8 15  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 27  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 25 26  2  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL535844

>  <PubChem CID>
45263517

>  <Formula>
C25H28ClNO

>  <Molecular Weight>
393.955000

>  <IUPAC Name>
1-[(2-methylphenyl)-phenylmethyl]-4-phenylpiperidin-4-ol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC=CC=C1C(C2=CC=CC=C2)N3CCC(CC3)(C4=CC=CC=C4)O.Cl

>  <Isomeric SMILES>
CC1=CC=CC=C1C(C2=CC=CC=C2)N3CCC(CC3)(C4=CC=CC=C4)O.Cl

>  <InChI Std. ID>
InChI=1S/C25H27NO.ClH/c1-20-10-8-9-15-23(20)24(21-11-4-2-5-12-21)26-18-16-25(27,17-19-26)22-13-6-3-7-14-22;/h2-15,24,27H,16-19H2,1H3;1H

>  <InChI Key>
AKLFWARHTOZNAH-UHFFFAOYSA-N

