
 CHEMBL155917

 48 49  0  0  0  0  0  0  0  0999 V2000
    3.9479   -0.2604    1.7553 C   0  0  0  0  0
    5.0904   -0.6718    0.8209 C   0  0  0  0  0
    5.1509   -2.1916    0.6319 C   0  0  0  0  0
    4.0084   -2.6993   -0.2559 C   0  0  0  0  0
    3.9397   -1.8979   -1.5676 C   0  0  0  0  0
    3.8409   -0.4429   -1.3374 N   0  0  0  0  0
    4.9903    0.0291   -0.5460 C   0  0  0  0  0
    3.7684    0.2488   -2.6433 C   0  0  0  0  0
    3.4565    1.7527   -2.5685 C   0  0  0  0  0
    3.2797    2.2830   -3.8947 O   0  0  0  0  0
    4.4071    2.6987   -4.5181 C   0  0  0  0  0
    5.5411    2.5963   -4.0744 O   0  0  0  0  0
    4.1268    3.1978   -5.8886 C   0  0  0  0  0
    5.1334    2.9752   -6.8419 C   0  0  0  0  0
    4.9613    3.4048   -8.1570 C   0  0  0  0  0
    3.8092    4.1087   -8.5400 C   0  0  0  0  0
    2.7924    4.2897   -7.5915 C   0  0  0  0  0
    2.9437    3.8562   -6.2636 C   0  0  0  0  0
    2.0123    4.1185   -5.2936 O   0  0  0  0  0
    0.6582    4.2214   -5.7217 C   0  0  0  0  0
    3.5571    4.4472   -9.8827 N   0  0  0  0  0
    6.2225    3.0902   -9.2984 Cl  0  0  0  0  0
    4.1804   -4.1909   -0.5451 C   0  0  0  0  0
    3.9600    0.8221    1.9221 H   0  0  0  0  0
    4.0547   -0.7470    2.7307 H   0  0  0  0  0
    2.9638   -0.5227    1.3552 H   0  0  0  0  0
    6.0266   -0.3537    1.2974 H   0  0  0  0  0
    5.1300   -2.6979    1.6043 H   0  0  0  0  0
    6.1128   -2.4480    0.1677 H   0  0  0  0  0
    3.0592   -2.5747    0.2814 H   0  0  0  0  0
    4.8172   -2.1287   -2.1878 H   0  0  0  0  0
    3.0555   -2.2357   -2.1242 H   0  0  0  0  0
    5.9255   -0.1294   -1.1001 H   0  0  0  0  0
    4.9088    1.1055   -0.3594 H   0  0  0  0  0
    2.9660   -0.2063   -3.2436 H   0  0  0  0  0
    4.6895    0.0893   -3.2219 H   0  0  0  0  0
    4.2302    2.3167   -2.0396 H   0  0  0  0  0
    2.5158    1.9142   -2.0327 H   0  0  0  0  0
    6.0475    2.4592   -6.5572 H   0  0  0  0  0
    1.8877    4.7992   -7.9064 H   0  0  0  0  0
    0.0223    4.1799   -4.8316 H   0  0  0  0  0
    0.3769    3.3868   -6.3740 H   0  0  0  0  0
    0.4774    5.1831   -6.2126 H   0  0  0  0  0
    2.9524    5.2523  -10.0091 H   0  0  0  0  0
    4.4108    4.5106  -10.4364 H   0  0  0  0  0
    5.1019   -4.3841   -1.1046 H   0  0  0  0  0
    3.3405   -4.5704   -1.1354 H   0  0  0  0  0
    4.2237   -4.7647    0.3863 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL155917

>  <PubChem CID>
9905972

>  <Formula>
C17H25ClN2O3

>  <Molecular Weight>
340.848000

>  <IUPAC Name>
2-(3,5-dimethylpiperidin-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CC(CN(C1)CCOC(=O)C2=CC(=C(C=C2OC)N)Cl)C

>  <Isomeric SMILES>
CC1CC(CN(C1)CCOC(=O)C2=CC(=C(C=C2OC)N)Cl)C

>  <InChI Std. ID>
InChI=1S/C17H25ClN2O3/c1-11-6-12(2)10-20(9-11)4-5-23-17(21)13-7-14(18)15(19)8-16(13)22-3/h7-8,11-12H,4-6,9-10,19H2,1-3H3

>  <InChI Key>
BUEFUOFMOXJXAR-UHFFFAOYSA-N

