
 SCHEMBL2237381

 53 54  0  0  0  0  0  0  0  0999 V2000
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    2.5115    0.9631   -0.7645 C   0  0  0  0  0
    6.1555    0.3399   -0.4580 N   0  0  0  0  0
    6.7436    1.0834    0.7140 C   0  0  0  0  0
    6.2338    2.5264    0.7663 C   0  0  0  0  0
    5.1672    2.9108    1.5995 C   0  0  0  0  0
    4.6554    4.2203    1.5849 C   0  0  0  0  0
    5.2362    5.1596    0.7232 C   0  0  0  0  0
    6.2971    4.7961   -0.1084 C   0  0  0  0  0
    6.7911    3.4903   -0.0904 C   0  0  0  0  0
    4.6628    6.7864    0.6386 Cl  0  0  0  0  0
    3.4987    4.5679    2.4801 C   0  0  0  0  0
    6.7750    0.3326    2.0760 C   0  0  0  0  0
    7.4401    1.0658    3.0086 F   0  0  0  0  0
    5.5552    0.0598    2.5869 F   0  0  0  0  0
    7.4473   -0.8424    1.9762 F   0  0  0  0  0
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    4.2789    2.0353   -1.2721 H   0  0  0  0  0
    1.8734    1.7755   -1.1043 H   0  0  0  0  0
    6.3551    0.8736   -1.3036 H   0  0  0  0  0
    7.8101    1.1688    0.4593 H   0  0  0  0  0
    4.6888    2.1760    2.2466 H   0  0  0  0  0
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    7.6080    3.2304   -0.7613 H   0  0  0  0  0
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    2.6531    4.9344    1.8892 H   0  0  0  0  0
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    6.1833   -2.0646    0.1821 H   0  0  0  0  0
    4.8516   -3.1666   -0.0616 H   0  0  0  0  0
    1.3495   -2.4061    1.2476 H   0  0  0  0  0
    2.8953   -3.1983    1.1622 H   0  0  0  0  0
    2.5749   -3.5176   -1.1983 H   0  0  0  0  0
    0.2133   -4.3543    0.3801 H   0  0  0  0  0
    1.7239   -5.2622    0.2273 H   0  0  0  0  0
    1.3478   -5.4652   -2.2531 H   0  0  0  0  0
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   -1.9362   -7.1003   -0.9348 H   0  0  0  0  0
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  1 30  1  0  0  0
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  1 32  1  0  0  0
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  5  8  1  0  0  0
  6  7  2  0  0  0
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  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2237381

>  <PubChem CID>
53339193

>  <Formula>
C21H24ClF3N2O2

>  <Molecular Weight>
428.880000

>  <IUPAC Name>
3-[[3-[[(1S)-1-(4-chloro-3-methylphenyl)-2,2,2-trifluoroethyl]amino]-2,6-dimethylphenyl]methylamino]propanoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C(=C(C=C1)NC(C2=CC(=C(C=C2)Cl)C)C(F)(F)F)C)CNCCC(=O)O

>  <Isomeric SMILES>
CC1=C(C(=C(C=C1)N[C@@H](C2=CC(=C(C=C2)Cl)C)C(F)(F)F)C)CNCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C21H24ClF3N2O2/c1-12-4-7-18(14(3)16(12)11-26-9-8-19(28)29)27-20(21(23,24)25)15-5-6-17(22)13(2)10-15/h4-7,10,20,26-27H,8-9,11H2,1-3H3,(H,28,29)/t20-/m0/s1

>  <InChI Key>
AHYQDEDNSLOHBC-FQEVSTJZSA-N

