
 CHEMBL158147

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.8682   -6.5449    1.1383 C   0  0  0  0  0
    2.2314   -6.1598    1.2717 O   0  0  0  0  0
    2.8696   -6.4915    2.4373 C   0  0  0  0  0
    2.4330   -7.5167    3.2906 C   0  0  0  0  0
    3.1491   -7.8608    4.4464 C   0  0  0  0  0
    4.3784   -7.2233    4.6860 C   0  0  0  0  0
    4.8294   -6.2025    3.8518 C   0  0  0  0  0
    4.0697   -5.8224    2.7377 C   0  0  0  0  0
    4.6327   -4.7447    1.8918 C   0  0  0  0  0
    5.8341   -4.5929    1.7268 O   0  0  0  0  0
    3.6553   -3.9422    1.4073 O   0  0  0  0  0
    4.0927   -2.9188    0.4945 C   0  0  0  0  0
    4.3664   -3.5259   -0.8938 C   0  0  0  0  0
    4.6713   -2.5518   -1.9647 N   0  0  0  0  0
    4.6887   -3.2428   -3.2612 C   0  0  0  0  0
    4.9486   -2.3612   -4.5019 C   0  0  0  0  0
    6.4387   -2.2854   -4.8403 C   0  0  0  0  0
    7.2466   -1.5201   -3.8012 C   0  0  0  0  0
    6.3769   -0.8092   -2.7586 C   0  0  0  0  0
    5.8837   -1.7823   -1.6650 C   0  0  0  0  0
    5.2228   -0.0543   -3.4346 C   0  0  0  0  0
    4.3719   -0.9461   -4.3486 C   0  0  0  0  0
    5.3532   -7.6699    6.0431 Cl  0  0  0  0  0
    2.7402   -8.9831    5.1913 N   0  0  0  0  0
    0.4570   -6.0195    0.2709 H   0  0  0  0  0
    0.2791   -6.2535    2.0144 H   0  0  0  0  0
    0.7871   -7.6192    0.9466 H   0  0  0  0  0
    1.5423   -8.0907    3.0550 H   0  0  0  0  0
    5.7774   -5.7094    4.0585 H   0  0  0  0  0
    4.9641   -2.4010    0.9102 H   0  0  0  0  0
    3.2801   -2.1869    0.4269 H   0  0  0  0  0
    3.4671   -4.0940   -1.1692 H   0  0  0  0  0
    5.1694   -4.2706   -0.8213 H   0  0  0  0  0
    3.6955   -3.6893   -3.4068 H   0  0  0  0  0
    5.3997   -4.0797   -3.2465 H   0  0  0  0  0
    4.4432   -2.8433   -5.3495 H   0  0  0  0  0
    6.8559   -3.2918   -4.9679 H   0  0  0  0  0
    6.5560   -1.7903   -5.8133 H   0  0  0  0  0
    7.9551   -2.1967   -3.3078 H   0  0  0  0  0
    7.8643   -0.7761   -4.3207 H   0  0  0  0  0
    7.0152   -0.0710   -2.2544 H   0  0  0  0  0
    6.7053   -2.4520   -1.3786 H   0  0  0  0  0
    5.6736   -1.1581   -0.7875 H   0  0  0  0  0
    5.6406    0.7635   -4.0361 H   0  0  0  0  0
    4.5843    0.4224   -2.6808 H   0  0  0  0  0
    3.3412   -0.9937   -3.9762 H   0  0  0  0  0
    4.3101   -0.4727   -5.3371 H   0  0  0  0  0
    1.7366   -9.1305    5.2203 H   0  0  0  0  0
    3.1681   -9.0184    6.1154 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 20  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL158147

>  <PubChem CID>
10498232

>  <Formula>
C18H25ClN2O3

>  <Molecular Weight>
352.859000

>  <IUPAC Name>
2-(3-azabicyclo[3.2.2]nonan-3-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CC3CCC(C2)CC3)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)OCCN2CC3CCC(C2)CC3)Cl)N

>  <InChI Std. ID>
InChI=1S/C18H25ClN2O3/c1-23-17-9-16(20)15(19)8-14(17)18(22)24-7-6-21-10-12-2-3-13(11-21)5-4-12/h8-9,12-13H,2-7,10-11,20H2,1H3

>  <InChI Key>
BPGVSOWTLIHZTK-UHFFFAOYSA-N

