
 CHEMBL543917

 50 50  0  0  0  0  0  0  0  0999 V2000
    1.3015   -1.3681    3.6068 C   0  0  0  0  0
    2.0896   -0.0675    3.4909 C   0  0  0  0  0
    1.1726   -0.5080    2.3579 C   0  0  0  0  0
    1.7884   -1.2437    1.1557 C   0  0  0  0  0
    1.7657   -0.4249   -0.0765 N   0  0  0  0  0
    2.3018   -1.2456   -1.1882 C   0  0  0  0  0
    2.3276   -0.4634   -2.5045 C   0  0  0  0  0
    3.1668    0.8212   -2.3736 C   0  0  0  0  0
    2.5680    1.6473   -1.2180 C   0  0  0  0  0
    2.5306    0.8354    0.0935 C   0  0  0  0  0
    4.6851    0.5671   -2.1615 C   0  0  0  0  0
    5.3043   -0.2769   -3.2594 C   0  0  0  0  0
    5.2518    0.1519   -4.4034 O   0  0  0  0  0
    5.9852   -1.5974   -3.0069 C   0  0  0  0  0
    6.5673   -2.2869   -4.0906 C   0  0  0  0  0
    7.2094   -3.5152   -3.9001 C   0  0  0  0  0
    7.2823   -4.0881   -2.6208 C   0  0  0  0  0
    6.7071   -3.4128   -1.5391 C   0  0  0  0  0
    6.0690   -2.1847   -1.7224 C   0  0  0  0  0
    7.9655   -5.4121   -2.3850 C   0  0  0  0  0
    8.9989   -5.2416   -1.4816 F   0  0  0  0  0
    7.0546   -6.3122   -1.8618 F   0  0  0  0  0
    8.4850   -5.9403   -3.5540 F   0  0  0  0  0
   -1.1332    0.5892   -1.1562 O   0  0  0  0  0
   -0.4185    3.6033    1.5332 Cl  0  0  0  0  0
    2.0851   -2.1532    3.6844 H   0  0  0  0  0
    0.6138   -1.1972    4.4615 H   0  0  0  0  0
    3.1312   -0.0874    3.1036 H   0  0  0  0  0
    1.6464    0.8795    3.8640 H   0  0  0  0  0
    0.1107   -0.1850    2.3124 H   0  0  0  0  0
    1.1778   -2.1597    0.9909 H   0  0  0  0  0
    2.8300   -1.5761    1.3780 H   0  0  0  0  0
    1.6563   -2.1390   -1.3396 H   0  0  0  0  0
    3.3226   -1.6085   -0.9509 H   0  0  0  0  0
    2.7131   -1.1047   -3.3254 H   0  0  0  0  0
    1.2822   -0.1854   -2.7643 H   0  0  0  0  0
    3.0632    1.3979   -3.3198 H   0  0  0  0  0
    3.1394    2.5898   -1.0751 H   0  0  0  0  0
    1.5227    1.9237   -1.4810 H   0  0  0  0  0
    3.5561    0.6233    0.4609 H   0  0  0  0  0
    2.0420    1.4742    0.8597 H   0  0  0  0  0
    4.8579    0.1283   -1.1775 H   0  0  0  0  0
    5.2081    1.5481   -2.1468 H   0  0  0  0  0
    6.5282   -1.8738   -5.0904 H   0  0  0  0  0
    7.6462   -4.0148   -4.7549 H   0  0  0  0  0
    6.7540   -3.8410   -0.5447 H   0  0  0  0  0
    5.6529   -1.7242   -0.8460 H   0  0  0  0  0
   -1.1451   -0.1830   -1.7759 H   0  0  0  0  0
   -1.3469    1.3692   -1.7276 H   0  0  0  0  0
    0.4364    3.6000    0.4560 H   0  0  0  0  0
  1  3  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 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL543917

>  <PubChem CID>
45262262

>  <Formula>
C18H25ClF3NO2

>  <Molecular Weight>
379.848000

>  <IUPAC Name>
2-[1-(cyclopropylmethyl)piperidin-4-yl]-1-[4-(trifluoromethyl)phenyl]ethanone;hydrate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)C(F)(F)F.O.Cl

>  <Isomeric SMILES>
C1CC1CN2CCC(CC2)CC(=O)C3=CC=C(C=C3)C(F)(F)F.O.Cl

>  <InChI Std. ID>
InChI=1S/C18H22F3NO.ClH.H2O/c19-18(20,21)16-5-3-15(4-6-16)17(23)11-13-7-9-22(10-8-13)12-14-1-2-14;;/h3-6,13-14H,1-2,7-12H2;1H;1H2

>  <InChI Key>
CGQLCDQTGLMVNW-UHFFFAOYSA-N

