
 CHEMBL156088

 47 49  0  0  0  0  0  0  0  0999 V2000
    9.2721   -0.1165   -0.7402 C   0  0  0  0  0
    8.1724   -0.8057   -0.1508 O   0  0  0  0  0
    8.0675   -0.8101    1.2149 C   0  0  0  0  0
    9.0019   -0.1893    2.0620 C   0  0  0  0  0
    8.8656   -0.2137    3.4579 C   0  0  0  0  0
    7.7258   -0.8242    4.0023 C   0  0  0  0  0
    6.7867   -1.4450    3.1816 C   0  0  0  0  0
    6.9448   -1.4420    1.7853 C   0  0  0  0  0
    5.8238   -2.0403    1.0103 C   0  0  0  0  0
    4.7228   -2.2643    1.4930 O   0  0  0  0  0
    6.1462   -2.3522   -0.2698 O   0  0  0  0  0
    5.0377   -2.5636   -1.1547 C   0  0  0  0  0
    4.2465   -3.8653   -0.9343 C   0  0  0  0  0
    5.0256   -5.1872   -1.1692 N   0  0  0  0  0
    5.6323   -5.2565   -2.5735 C   0  0  0  0  0
    6.3081   -6.6162   -2.7685 C   0  0  0  0  0
    6.1789   -7.4834   -1.5117 C   0  0  0  0  0
    4.6931   -7.6823   -1.2169 C   0  0  0  0  0
    4.0033   -6.3374   -1.0057 C   0  0  0  0  0
    6.8012   -6.7392   -0.3279 C   0  0  0  0  0
    6.1420   -5.3728   -0.1308 C   0  0  0  0  0
    7.4615   -0.8373    5.7100 Cl  0  0  0  0  0
    9.7302    0.5670    4.2400 N   0  0  0  0  0
    9.1984   -0.2404   -1.8243 H   0  0  0  0  0
   10.2263   -0.5465   -0.4220 H   0  0  0  0  0
    9.2230    0.9553   -0.5221 H   0  0  0  0  0
    9.8513    0.3544    1.6562 H   0  0  0  0  0
    5.9101   -1.9061    3.6348 H   0  0  0  0  0
    5.4272   -2.5155   -2.1761 H   0  0  0  0  0
    4.3536   -1.7095   -1.0623 H   0  0  0  0  0
    3.4065   -3.8816   -1.6391 H   0  0  0  0  0
    3.8391   -3.9341    0.0773 H   0  0  0  0  0
    4.8240   -5.0988   -3.2956 H   0  0  0  0  0
    6.3660   -4.4500   -2.6681 H   0  0  0  0  0
    7.3662   -6.4672   -3.0171 H   0  0  0  0  0
    5.8613   -7.1269   -3.6302 H   0  0  0  0  0
    6.6723   -8.4495   -1.6601 H   0  0  0  0  0
    4.5607   -8.3072   -0.3251 H   0  0  0  0  0
    4.2083   -8.2207   -2.0405 H   0  0  0  0  0
    3.5772   -6.2619    0.0013 H   0  0  0  0  0
    3.2088   -6.1814   -1.7444 H   0  0  0  0  0
    7.8781   -6.6065   -0.4888 H   0  0  0  0  0
    6.7011   -7.3312    0.5902 H   0  0  0  0  0
    5.6970   -5.2758    0.8653 H   0  0  0  0  0
    6.8849   -4.5867   -0.2830 H   0  0  0  0  0
   10.6748    0.6764    3.8865 H   0  0  0  0  0
    9.7053    0.3359    5.2330 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 23  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  8  2  0  0  0
  7 28  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 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 21  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
M  CHG  1  14   1
M  END

>  <Chemical Name>
CHEMBL156088

>  <PubChem CID>
10764565

>  <Formula>
C17H24ClN2O3+

>  <Molecular Weight>
339.840000

>  <IUPAC Name>
2-(1-azoniabicyclo[2.2.2]octan-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)OCC[N+]23CCC(CC2)CC3)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)OCC[N+]23CCC(CC2)CC3)Cl)N

>  <InChI Std. ID>
InChI=1S/C17H23ClN2O3/c1-22-16-11-15(19)14(18)10-13(16)17(21)23-9-8-20-5-2-12(3-6-20)4-7-20/h10-12H,2-9H2,1H3,(H-,19,21)/p+1

>  <InChI Key>
CQOUHYDQTTXXBZ-UHFFFAOYSA-O

