
 CHEMBL346205

 48 50  0  0  0  0  0  0  0  0999 V2000
    1.5298    1.9805   -0.2731 C   0  0  0  0  0
    0.5380    1.8557    0.8850 C   0  0  0  0  0
   -0.3203    0.6626    0.7521 N   0  0  0  0  0
    0.5058   -0.5575    0.6711 C   0  0  0  0  0
    1.5263   -0.5050   -0.4707 C   0  0  0  0  0
    2.4237    0.7342   -0.3730 C   0  0  0  0  0
    3.4373    0.7561   -1.5219 C   0  0  0  0  0
    4.6324    0.0140   -1.4133 C   0  0  0  0  0
    5.5893    0.0195   -2.4318 C   0  0  0  0  0
    5.3575    0.7529   -3.5891 C   0  0  0  0  0
    4.1748    1.4711   -3.7365 C   0  0  0  0  0
    3.2202    1.4697   -2.7121 C   0  0  0  0  0
    6.5327    0.7673   -4.8448 Cl  0  0  0  0  0
    3.1690    0.6608    0.8576 O   0  0  0  0  0
   -1.2385    0.6127    1.9088 C   0  0  0  0  0
   -2.3256   -0.4677    1.8299 C   0  0  0  0  0
   -3.2448   -0.3029    0.6126 C   0  0  0  0  0
   -4.3756   -1.3493    0.5833 C   0  0  0  0  0
   -5.3494   -1.0177   -0.4781 C   0  0  0  0  0
   -6.1172   -0.7355   -1.3041 N   0  0  0  0  0
   -3.8463   -2.7502    0.3677 C   0  0  0  0  0
   -3.0870   -3.2438   -0.6790 C   0  0  0  0  0
   -2.7621   -4.6207   -0.5151 C   0  0  0  0  0
   -3.2853   -5.1393    0.6470 C   0  0  0  0  0
   -4.1633   -3.9721    1.5330 S   0  0  0  0  0
    0.9588    2.1374   -1.1960 H   0  0  0  0  0
    2.1430    2.8762   -0.1120 H   0  0  0  0  0
   -0.0898    2.7557    0.8832 H   0  0  0  0  0
    1.0778    1.8459    1.8411 H   0  0  0  0  0
    1.0255   -0.7392    1.6207 H   0  0  0  0  0
   -0.1342   -1.4268    0.4833 H   0  0  0  0  0
    2.1296   -1.4211   -0.4292 H   0  0  0  0  0
    0.9970   -0.5150   -1.4333 H   0  0  0  0  0
    4.8283   -0.5794   -0.5204 H   0  0  0  0  0
    6.5065   -0.5511   -2.3132 H   0  0  0  0  0
    3.9853    2.0341   -4.6469 H   0  0  0  0  0
    2.3054    2.0333   -2.8749 H   0  0  0  0  0
    3.8580    1.3470    0.8115 H   0  0  0  0  0
   -1.7516    1.5795    1.9983 H   0  0  0  0  0
   -0.6726    0.4737    2.8397 H   0  0  0  0  0
   -2.9320   -0.4046    2.7426 H   0  0  0  0  0
   -1.8676   -1.4620    1.8399 H   0  0  0  0  0
   -2.6576   -0.3506   -0.3133 H   0  0  0  0  0
   -3.6858    0.7029    0.6439 H   0  0  0  0  0
   -4.9091   -1.2970    1.5433 H   0  0  0  0  0
   -2.7736   -2.6448   -1.5270 H   0  0  0  0  0
   -2.1756   -5.2020   -1.2163 H   0  0  0  0  0
   -3.1963   -6.1509    1.0192 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  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 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 21  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  3  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL346205

>  <PubChem CID>
10547456

>  <Formula>
C20H23ClN2OS

>  <Molecular Weight>
374.927000

>  <IUPAC Name>
5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-thiophen-2-ylpentanenitrile

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)C3=CC=CS3

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(C#N)C3=CC=CS3

>  <InChI Std. ID>
InChI=1S/C20H23ClN2OS/c21-18-7-5-17(6-8-18)20(24)9-12-23(13-10-20)11-1-3-16(15-22)19-4-2-14-25-19/h2,4-8,14,16,24H,1,3,9-13H2

>  <InChI Key>
CMFKIUAFSUSUDX-UHFFFAOYSA-N

