
 CHEMBL234843

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.5732    6.2296   -6.9896 C   0  0  0  0  0
    2.5304    5.6954   -6.0765 O   0  0  0  0  0
    1.9947    5.0657   -5.0000 C   0  0  0  0  0
    0.7994    4.9476   -4.7728 O   0  0  0  0  0
    2.9472    4.5589   -4.1580 N   0  0  0  0  0
    4.3866    4.7764   -4.2895 C   0  0  0  0  0
    4.7901    6.1593   -3.7671 C   0  0  0  0  0
    4.9001    6.1851   -2.2444 C   0  0  0  0  0
    5.8036    5.1610   -1.7009 N   0  0  0  0  0
    5.3530    3.8264   -2.1143 C   0  0  0  0  0
    5.1942    3.6537   -3.6267 C   0  0  0  0  0
    7.2310    5.3984   -2.0194 C   0  0  0  0  0
    7.7652    6.6937   -1.4271 C   0  0  0  0  0
    8.4069    7.6771   -2.2090 C   0  0  0  0  0
    8.7872    8.8842   -1.6041 C   0  0  0  0  0
    8.5920    9.0975   -0.2362 C   0  0  0  0  0
    8.0065    8.1074    0.5408 C   0  0  0  0  0
    7.5925    6.9158   -0.0442 C   0  0  0  0  0
    7.7568    8.3899    2.3916 Br  0  0  0  0  0
    8.6339    7.3671   -3.5280 O   0  0  0  0  0
    9.2460    8.3631   -4.3469 C   0  0  0  0  0
    9.8307    7.7300   -5.5886 C   0  0  0  0  0
    9.0970    7.6500   -6.7798 C   0  0  0  0  0
    9.6835    7.1237   -7.9352 C   0  0  0  0  0
   11.0003    6.6671   -7.9014 C   0  0  0  0  0
   11.7330    6.7170   -6.7188 C   0  0  0  0  0
   11.1472    7.2400   -5.5646 C   0  0  0  0  0
   11.7289    6.0443   -9.3305 Cl  0  0  0  0  0
    2.1191    6.7373   -7.7903 H   0  0  0  0  0
    0.9306    6.9627   -6.4925 H   0  0  0  0  0
    0.9791    5.4250   -7.4330 H   0  0  0  0  0
    2.5697    4.1774   -3.3015 H   0  0  0  0  0
    4.6069    4.7444   -5.3635 H   0  0  0  0  0
    4.0709    6.9230   -4.0863 H   0  0  0  0  0
    5.7525    6.4437   -4.2088 H   0  0  0  0  0
    5.1952    7.1871   -1.9135 H   0  0  0  0  0
    3.9039    6.0322   -1.8074 H   0  0  0  0  0
    6.0358    3.0599   -1.7264 H   0  0  0  0  0
    4.3895    3.6219   -1.6291 H   0  0  0  0  0
    6.1913    3.6229   -4.0836 H   0  0  0  0  0
    4.7309    2.6809   -3.8326 H   0  0  0  0  0
    7.4071    5.3546   -3.0984 H   0  0  0  0  0
    7.8343    4.5905   -1.5833 H   0  0  0  0  0
    9.2462    9.6946   -2.1596 H   0  0  0  0  0
    8.9064   10.0380    0.2086 H   0  0  0  0  0
    7.1081    6.1518    0.5614 H   0  0  0  0  0
   10.0757    8.8665   -3.8379 H   0  0  0  0  0
    8.4987    9.1171   -4.6228 H   0  0  0  0  0
    8.0717    8.0111   -6.8212 H   0  0  0  0  0
    9.1128    7.0806   -8.8591 H   0  0  0  0  0
   12.7590    6.3602   -6.6890 H   0  0  0  0  0
   11.7300    7.2803   -4.6461 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  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 46  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL234843

>  <PubChem CID>
44431951

>  <Formula>
C21H24BrClN2O3

>  <Molecular Weight>
467.788000

>  <IUPAC Name>
methyl N-[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]carbamate

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC(=O)NC1CCN(CC1)CC2=C(C=CC(=C2)Br)OCC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
COC(=O)NC1CCN(CC1)CC2=C(C=CC(=C2)Br)OCC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H24BrClN2O3/c1-27-21(26)24-19-8-10-25(11-9-19)13-16-12-17(22)4-7-20(16)28-14-15-2-5-18(23)6-3-15/h2-7,12,19H,8-11,13-14H2,1H3,(H,24,26)

>  <InChI Key>
AYIBIKRCBZSMCC-UHFFFAOYSA-N

