
 CHEMBL3298589

 45 47  0  0  0  0  0  0  0  0999 V2000
   -1.8044   -2.6003   -3.0270 C   0  0  0  0  0
   -3.3352   -2.3924   -2.8293 C   0  0  0  0  0
   -3.8481   -3.2880   -1.7568 N   0  0  0  0  0
   -3.8326   -4.6874   -2.2652 C   0  0  0  0  0
   -2.4639   -5.0093   -2.9377 C   0  0  0  0  0
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   -1.5796   -3.9036   -0.8845 C   0  0  0  0  0
   -2.9388   -3.1935   -0.5791 C   0  0  0  0  0
   -0.5145   -3.2406   -0.2975 O   0  0  0  0  0
   -0.2066   -3.3309    1.0245 C   0  0  0  0  0
   -0.9299   -3.9648    1.7822 O   0  0  0  0  0
    0.9067   -2.6995    1.4927 N   0  0  0  0  0
    1.3638   -2.7607    2.8469 C   0  0  0  0  0
    1.3066   -3.8843    3.7237 C   0  0  0  0  0
    1.9062   -3.3498    5.1827 S   0  0  0  0  0
    2.2963   -1.7912    4.7940 C   0  0  0  0  0
    1.9445   -1.6095    3.4574 C   0  0  0  0  0
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    0.3316   -8.0334    3.0741 C   0  0  0  0  0
    0.2542   -7.4837    4.3542 C   0  0  0  0  0
    0.5676   -6.1366    4.5607 C   0  0  0  0  0
    5.1494    2.7993    1.5557 Cl  0  0  0  0  0
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    1.3787   -5.3123    1.3504 H   0  0  0  0  0
    0.8063   -7.6715    1.0085 H   0  0  0  0  0
    0.0918   -9.0773    2.9175 H   0  0  0  0  0
   -0.0470   -8.1025    5.1897 H   0  0  0  0  0
    0.5008   -5.7348    5.5633 H   0  0  0  0  0
    5.4841    3.6176    0.5016 H   0  0  0  0  0
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  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3298589

>  <PubChem CID>
90645350

>  <Formula>
C18H21ClN2O2S

>  <Molecular Weight>
364.888000

>  <IUPAC Name>
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] N-(2-phenylthiophen-3-yl)carbamate;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2CCC1C(C2)OC(=O)NC3=C(SC=C3)C4=CC=CC=C4.Cl

>  <Isomeric SMILES>
C1CN2CCC1[C@H](C2)OC(=O)NC3=C(SC=C3)C4=CC=CC=C4.Cl

>  <InChI Std. ID>
InChI=1S/C18H20N2O2S.ClH/c21-18(22-16-12-20-9-6-13(16)7-10-20)19-15-8-11-23-17(15)14-4-2-1-3-5-14;/h1-5,8,11,13,16H,6-7,9-10,12H2,(H,19,21);1H/t16-;/m0./s1

>  <InChI Key>
BTLAQJCQPOSTCM-NTISSMGPSA-N

