
 CHEMBL383822

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.1234    7.4423   -1.0183 C   0  0  0  0  0
    3.6264    6.0460   -0.7847 C   0  0  0  0  0
    4.5056    4.9574   -0.8514 C   0  0  0  0  0
    4.0487    3.6374   -0.6870 C   0  0  0  0  0
    2.6849    3.4330   -0.4283 C   0  0  0  0  0
    1.8015    4.5117   -0.3629 C   0  0  0  0  0
    2.2686    5.8120   -0.5509 C   0  0  0  0  0
    4.9953    2.4379   -0.7586 C   0  0  0  0  0
    5.9248    2.5209   -1.9971 C   0  0  0  0  0
    6.7640    1.2557   -2.2277 C   0  0  0  0  0
    7.6370    1.4139   -3.4818 C   0  0  0  0  0
    8.7202    0.4227   -3.5715 N   0  0  0  0  0
    8.2748   -0.9716   -3.6608 C   0  0  0  0  0
    7.6540   -1.3341   -5.0114 C   0  0  0  0  0
    8.5777   -0.9706   -6.1927 C   0  0  0  0  0
    9.1145    0.4650   -6.0546 C   0  0  0  0  0
    9.6600    0.7481   -4.6533 C   0  0  0  0  0
    7.9007   -1.1214   -7.5627 C   0  0  0  0  0
    8.6209   -1.6204   -8.6659 C   0  0  0  0  0
    8.0327   -1.7379   -9.9290 C   0  0  0  0  0
    6.7108   -1.3504  -10.1127 C   0  0  0  0  0
    5.9784   -0.8374   -9.0475 C   0  0  0  0  0
    6.5719   -0.7152   -7.7859 C   0  0  0  0  0
    5.9814   -1.4940  -11.6638 Cl  0  0  0  0  0
    9.6892   -1.8854   -6.1664 O   0  0  0  0  0
    5.7072    2.2129    0.5719 C   0  0  0  0  0
    5.1272    1.3571    1.5255 C   0  0  0  0  0
    5.7468    1.1286    2.7557 C   0  0  0  0  0
    6.9535    1.7542    3.0550 C   0  0  0  0  0
    7.5356    2.6160    2.1284 C   0  0  0  0  0
    6.9133    2.8503    0.8998 C   0  0  0  0  0
    5.1991    7.5175   -0.8263 H   0  0  0  0  0
    3.6227    8.1486   -0.3479 H   0  0  0  0  0
    3.9332    7.7376   -2.0550 H   0  0  0  0  0
    5.5614    5.1481   -1.0298 H   0  0  0  0  0
    2.2980    2.4282   -0.2747 H   0  0  0  0  0
    0.7470    4.3384   -0.1663 H   0  0  0  0  0
    1.5675    6.6419   -0.5071 H   0  0  0  0  0
    4.3723    1.5495   -0.9419 H   0  0  0  0  0
    6.6020    3.3795   -1.9246 H   0  0  0  0  0
    5.3089    2.6960   -2.8899 H   0  0  0  0  0
    6.0952    0.3935   -2.3377 H   0  0  0  0  0
    7.4049    1.0673   -1.3587 H   0  0  0  0  0
    8.0943    2.4108   -3.4424 H   0  0  0  0  0
    6.9960    1.3996   -4.3709 H   0  0  0  0  0
    7.5722   -1.2133   -2.8562 H   0  0  0  0  0
    9.1378   -1.6216   -3.4683 H   0  0  0  0  0
    7.4457   -2.4118   -5.0207 H   0  0  0  0  0
    6.6866   -0.8271   -5.0786 H   0  0  0  0  0
    9.9240    0.6354   -6.7764 H   0  0  0  0  0
    8.3277    1.1934   -6.2881 H   0  0  0  0  0
   10.5832    0.1762   -4.4953 H   0  0  0  0  0
    9.9690    1.7992   -4.5865 H   0  0  0  0  0
    9.6594   -1.9261   -8.5485 H   0  0  0  0  0
    8.6146   -2.1311  -10.7581 H   0  0  0  0  0
    4.9478   -0.5245   -9.1897 H   0  0  0  0  0
    5.9728   -0.2850   -6.9876 H   0  0  0  0  0
   10.1698   -1.7729   -5.3312 H   0  0  0  0  0
    4.1815    0.8627    1.3155 H   0  0  0  0  0
    5.2847    0.4639    3.4807 H   0  0  0  0  0
    7.4373    1.5759    4.0113 H   0  0  0  0  0
    8.4748    3.1100    2.3628 H   0  0  0  0  0
    7.3883    3.5361    0.2036 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8 26  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 25  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 21  2  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 56  1  0  0  0
 23 57  1  0  0  0
 25 58  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL383822

>  <PubChem CID>
11547305

>  <Formula>
C28H32ClNO

>  <Molecular Weight>
434.020000

>  <IUPAC Name>
4-(4-chlorophenyl)-1-[4-(3-methylphenyl)-4-phenylbutyl]piperidin-4-ol

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=CC=C1)C(CCCN2CCC(CC2)(C3=CC=C(C=C3)Cl)O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)C(CCCN2CCC(CC2)(C3=CC=C(C=C3)Cl)O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C28H32ClNO/c1-22-7-5-10-24(21-22)27(23-8-3-2-4-9-23)11-6-18-30-19-16-28(31,17-20-30)25-12-14-26(29)15-13-25/h2-5,7-10,12-15,21,27,31H,6,11,16-20H2,1H3

>  <InChI Key>
XFNLYSXDMPXNNA-UHFFFAOYSA-N

