
 CID 118733771

 42 42  0  0  0  0  0  0  0  0999 V2000
    4.2409   -0.9343    1.2383 C   0  0  0  0  0
    4.0267   -0.4274   -0.1859 C   0  0  0  0  0
    2.5825   -0.6751   -0.6041 C   0  0  0  0  0
    4.2377    0.9895   -0.2556 O   0  0  0  0  0
    5.5171    1.4765   -0.3818 C   0  0  0  0  0
    5.6308    2.8904   -0.3857 C   0  0  0  0  0
    6.9283    3.4380   -0.4585 C   0  0  0  0  0
    8.0577    2.6283   -0.5640 C   0  0  0  0  0
    7.9288    1.2479   -0.5831 C   0  0  0  0  0
    6.6617    0.6729   -0.4862 C   0  0  0  0  0
    9.6190    3.3425   -0.6687 Cl  0  0  0  0  0
    4.4052    3.7894   -0.2793 C   0  0  0  0  0
    4.3947    5.2021   -0.8245 C   0  0  0  0  0
    3.6330    4.1260   -1.5471 C   0  0  0  0  0
    2.1370    4.1597   -1.5732 C   0  0  0  0  0
    1.6310    2.7879   -1.5031 N   0  0  0  0  0
   -0.8337   -0.7126   -1.0553 C   0  0  0  0  0
   -0.7655   -1.9319   -0.9849 O   0  0  0  0  0
   -1.5071    0.2073   -0.0290 C   0  0  0  0  0
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    7.0598    4.5164   -0.4301 H   0  0  0  0  0
    8.8058    0.6111   -0.6628 H   0  0  0  0  0
    6.6112   -0.4103   -0.4856 H   0  0  0  0  0
    3.8179    3.6406    0.6260 H   0  0  0  0  0
    5.2670    5.6063   -1.3242 H   0  0  0  0  0
    3.8476    5.9473   -0.2562 H   0  0  0  0  0
    4.0416    3.7941   -2.4969 H   0  0  0  0  0
    1.7973    4.6314   -2.5018 H   0  0  0  0  0
    1.7299    4.7438   -0.7407 H   0  0  0  0  0
    2.1084    2.2516   -2.2305 H   0  0  0  0  0
    1.9900    2.3897   -0.6310 H   0  0  0  0  0
   -0.3246    0.9517   -1.9920 H   0  0  0  0  0
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  1 25  1  0  0  0
  1 26  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
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  3 28  1  0  0  0
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  4  5  1  0  0  0
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 23 42  1  0  0  0
M  END

>  <Chemical Name>
CID 118733771

>  <PubChem CID>
118733771

>  <Formula>
C15H19ClF3NO3

>  <Molecular Weight>
353.766000

>  <IUPAC Name>
[(1R,2R)-2-(5-chloro-2-propan-2-yloxyphenyl)cyclopropyl]methanamine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)Cl)C2CC2CN.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)Cl)[C@@H]2C[C@H]2CN.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C13H18ClNO.C2HF3O2/c1-8(2)16-13-4-3-10(14)6-12(13)11-5-9(11)7-15;3-2(4,5)1(6)7/h3-4,6,8-9,11H,5,7,15H2,1-2H3;(H,6,7)/t9-,11+;/m0./s1

>  <InChI Key>
AJBKKZIFZNPAEH-QLSWKGBWSA-N

