
 CID 118733773

 42 42  0  0  0  0  0  0  0  0999 V2000
    5.2396   -1.0324    0.7704 C   0  0  0  0  0
    5.0170   -0.4626   -0.6275 C   0  0  0  0  0
    3.6858   -0.9608   -1.1827 C   0  0  0  0  0
    4.9432    0.9679   -0.5601 O   0  0  0  0  0
    6.0992    1.7090   -0.6298 C   0  0  0  0  0
    5.9258    3.1139   -0.5550 C   0  0  0  0  0
    7.0812    3.9226   -0.6044 C   0  0  0  0  0
    8.3520    3.3702   -0.7448 C   0  0  0  0  0
    8.5082    1.9944   -0.8218 C   0  0  0  0  0
    7.3857    1.1662   -0.7582 C   0  0  0  0  0
    9.7318    4.3944   -0.8176 Cl  0  0  0  0  0
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    4.1760    4.9334   -1.2682 C   0  0  0  0  0
    3.4909    3.6088   -1.4439 C   0  0  0  0  0
    2.0449    3.4658   -1.0883 C   0  0  0  0  0
    1.8113    2.1186   -0.5573 N   0  0  0  0  0
   -0.4685   -0.6597   -0.9640 C   0  0  0  0  0
   -0.5575   -1.8717   -1.1248 O   0  0  0  0  0
   -1.3362    0.1767   -0.0153 C   0  0  0  0  0
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    6.9777    5.0034   -0.5318 H   0  0  0  0  0
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    4.2219    3.8243    0.6516 H   0  0  0  0  0
    4.8492    5.2484   -2.0586 H   0  0  0  0  0
    3.6343    5.7527   -0.8090 H   0  0  0  0  0
    3.7397    3.0433   -2.3371 H   0  0  0  0  0
    1.4336    3.6102   -1.9845 H   0  0  0  0  0
    1.7283    4.2084   -0.3475 H   0  0  0  0  0
    2.5139    1.5084   -0.9988 H   0  0  0  0  0
    2.1353    2.1341    0.4168 H   0  0  0  0  0
    0.5713    0.9994   -1.2991 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CID 118733773

>  <PubChem CID>
118733773

>  <Formula>
C15H19ClF3NO3

>  <Molecular Weight>
353.766000

>  <IUPAC Name>
[(1S,2S)-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+;/m1./s1

>  <InChI Key>
AJBKKZIFZNPAEH-XQKZEKTMSA-N

