
 CHEMBL192564

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.5681    2.4122   -1.0245 C   0  0  0  0  0
    1.9247    2.0918   -1.4237 N   0  0  0  0  0
    2.6554    1.1611   -0.5618 C   0  0  0  0  0
    3.9995    1.0999   -1.2921 C   0  0  0  0  0
    4.0790    2.4252   -2.0507 C   0  0  0  0  0
    2.8562    3.2198   -1.5865 C   0  0  0  0  0
    3.0297    4.0101   -0.2685 C   0  0  0  0  0
    3.3036    3.1520    0.9990 C   0  0  0  0  0
    2.8148    1.6829    0.8757 C   0  0  0  0  0
    4.6688    3.2177    1.6857 C   0  0  0  0  0
    5.8908    3.1770    1.0033 C   0  0  0  0  0
    7.1159    3.2198    1.6912 C   0  0  0  0  0
    7.1317    3.3035    3.0852 C   0  0  0  0  0
    5.9227    3.3387    3.7800 C   0  0  0  0  0
    4.7087    3.2919    3.0894 C   0  0  0  0  0
    8.5818    3.3650    4.0227 Cl  0  0  0  0  0
    8.8592    3.1463    0.5218 I   0  0  0  0  0
    3.9293    5.2206   -0.4292 C   0  0  0  0  0
    4.6958    5.4077   -1.3650 O   0  0  0  0  0
    3.7143    6.0918    0.5974 O   0  0  0  0  0
    4.4632    7.3102    0.5647 C   0  0  0  0  0
   -0.0458    1.5050   -1.0236 H   0  0  0  0  0
    0.1148    3.0978   -1.7488 H   0  0  0  0  0
    0.4863    2.8690   -0.0341 H   0  0  0  0  0
    2.1878    0.1701   -0.5474 H   0  0  0  0  0
    4.0118    0.2712   -2.0110 H   0  0  0  0  0
    4.8464    0.9553   -0.6153 H   0  0  0  0  0
    5.0315    2.9374   -1.9198 H   0  0  0  0  0
    3.9944    2.2170   -3.1265 H   0  0  0  0  0
    2.5304    3.8913   -2.3897 H   0  0  0  0  0
    2.0399    4.4698   -0.1099 H   0  0  0  0  0
    2.6300    3.6041    1.7461 H   0  0  0  0  0
    3.4682    0.9998    1.4344 H   0  0  0  0  0
    1.8374    1.6106    1.3725 H   0  0  0  0  0
    5.9117    3.1149   -0.0775 H   0  0  0  0  0
    5.9150    3.4013    4.8655 H   0  0  0  0  0
    3.7851    3.3150    3.6661 H   0  0  0  0  0
    3.8014    8.1183    0.2404 H   0  0  0  0  0
    5.3410    7.2669   -0.0863 H   0  0  0  0  0
    4.8012    7.5243    1.5821 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL192564

>  <PubChem CID>
44399912

>  <Formula>
C16H19ClINO2

>  <Molecular Weight>
419.687000

>  <IUPAC Name>
methyl 3-(4-chloro-3-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2CCC1C(C(C2)C3=CC(=C(C=C3)Cl)I)C(=O)OC

>  <Isomeric SMILES>
CN1C2CCC1C(C(C2)C3=CC(=C(C=C3)Cl)I)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C16H19ClINO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3

>  <InChI Key>
BPVNLZVHXOKPAU-UHFFFAOYSA-N

