
 CHEMBL553066

 46 47  0  0  0  0  0  0  0  0999 V2000
    6.3706    0.3366   -0.8163 C   0  0  0  0  0
    5.5414    0.1387   -2.1100 C   0  0  0  0  0
    4.2021    0.8545   -1.8444 C   0  0  0  0  0
    3.1828   -0.1387   -1.2014 C   0  0  0  0  0
    3.1299   -0.0382    0.3389 C   0  0  0  0  0
    4.5562    0.1037    0.9331 C   0  0  0  0  0
    5.4445    1.1107    0.1342 C   0  0  0  0  0
    4.6322    1.7923   -0.8433 N   0  0  0  0  0
    4.5166    3.2040   -0.9827 C   0  0  0  0  0
    5.0758    3.9912   -0.1369 N   0  0  0  0  0
    2.3466    1.0597    0.6814 O   0  0  0  0  0
    1.8795    1.2927    1.9434 C   0  0  0  0  0
    2.1998    0.5557    2.8674 O   0  0  0  0  0
    0.9297    2.4344    2.2188 C   0  0  0  0  0
    1.5596    3.7909    1.8746 C   0  0  0  0  0
    2.7223    3.9755    2.6370 O   0  0  0  0  0
   -0.3913    2.2276    1.4960 C   0  0  0  0  0
   -0.4651    2.2115    0.0892 C   0  0  0  0  0
   -1.6942    2.0181   -0.5507 C   0  0  0  0  0
   -2.8576    1.8368    0.2019 C   0  0  0  0  0
   -2.7962    1.8504    1.5967 C   0  0  0  0  0
   -1.5724    2.0454    2.2426 C   0  0  0  0  0
    1.5051   -6.6402    0.8562 Cl  0  0  0  0  0
    6.8450   -0.5767   -0.3971 H   0  0  0  0  0
    7.2012    1.0298   -1.0818 H   0  0  0  0  0
    5.4524   -0.9078   -2.4719 H   0  0  0  0  0
    6.0730    0.7067   -2.9072 H   0  0  0  0  0
    3.7803    1.2759   -2.7831 H   0  0  0  0  0
    2.1554    0.0739   -1.5718 H   0  0  0  0  0
    3.4121   -1.1756   -1.5291 H   0  0  0  0  0
    2.6106   -0.9378    0.7396 H   0  0  0  0  0
    4.4782    0.4363    1.9874 H   0  0  0  0  0
    5.0559   -0.8875    0.9802 H   0  0  0  0  0
    6.0309    1.7444    0.8357 H   0  0  0  0  0
    3.9709    3.6188   -1.8247 H   0  0  0  0  0
    5.0053    5.0130   -0.2508 H   0  0  0  0  0
    0.7274    2.4433    3.3147 H   0  0  0  0  0
    0.8143    4.5852    2.1161 H   0  0  0  0  0
    1.8151    3.8483    0.7944 H   0  0  0  0  0
    2.8596    4.9559    2.7152 H   0  0  0  0  0
    0.4241    2.3509   -0.5111 H   0  0  0  0  0
   -1.7452    2.0081   -1.6316 H   0  0  0  0  0
   -3.8070    1.6860   -0.2954 H   0  0  0  0  0
   -3.6983    1.7090    2.1787 H   0  0  0  0  0
   -1.5452    2.0516    3.3253 H   0  0  0  0  0
    0.9014   -5.7624   -0.0141 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
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 22 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL553066

>  <PubChem CID>
45260599

>  <Formula>
C17H23ClN2O3

>  <Molecular Weight>
338.832000

>  <IUPAC Name>
(8-methanimidoyl-8-azabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2CC(CC1N2C=N)OC(=O)C(CO)C3=CC=CC=C3.Cl

>  <Isomeric SMILES>
C1CC2CC(CC1N2C=N)OC(=O)C(CO)C3=CC=CC=C3.Cl

>  <InChI Std. ID>
InChI=1S/C17H22N2O3.ClH/c18-11-19-13-6-7-14(19)9-15(8-13)22-17(21)16(10-20)12-4-2-1-3-5-12;/h1-5,11,13-16,18,20H,6-10H2;1H

>  <InChI Key>
ADQPXRMTYWTANH-UHFFFAOYSA-N

