
 MLS000684433

 39 40  0  0  0  0  0  0  0  0999 V2000
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    2.4897   -0.1861   -0.3972 C   0  0  0  0  0
    2.6895   -0.7170   -1.8569 C   0  0  0  0  0
    2.3627   -2.1937   -2.0206 C   0  0  0  0  0
    3.3509   -3.1607   -1.7795 C   0  0  0  0  0
    3.0583   -4.5220   -1.8925 C   0  0  0  0  0
    1.7740   -4.9356   -2.2415 C   0  0  0  0  0
    0.7823   -3.9889   -2.4842 C   0  0  0  0  0
    1.0753   -2.6283   -2.3782 C   0  0  0  0  0
    1.9237    0.0675   -2.7821 O   0  0  0  0  0
    3.0527    1.1851   -0.3029 N   0  0  0  0  0
    3.0546    1.7166    1.0538 C   0  0  0  0  0
    3.6162    3.0716    1.0987 C   0  0  0  0  0
    4.0241    4.1920    1.2563 C   0  0  0  0  0
    4.4748    5.5189    1.5529 C   0  0  0  0  0
    4.0097    6.6075    0.8144 C   0  0  0  0  0
    4.4230    7.9012    1.1412 C   0  0  0  0  0
    5.3009    8.1073    2.2071 C   0  0  0  0  0
    5.7676    7.0209    2.9448 C   0  0  0  0  0
    5.3552    5.7271    2.6189 C   0  0  0  0  0
    0.8694    0.0735    1.0602 H   0  0  0  0  0
    0.5895   -1.2206   -0.0694 H   0  0  0  0  0
    0.4040    0.4585   -0.6053 H   0  0  0  0  0
    3.0557   -0.8390    0.2805 H   0  0  0  0  0
    3.7404   -0.5740   -2.1425 H   0  0  0  0  0
    4.3584   -2.8599   -1.4982 H   0  0  0  0  0
    3.8319   -5.2619   -1.7031 H   0  0  0  0  0
    1.5452   -5.9952   -2.3212 H   0  0  0  0  0
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    0.2825   -1.9039   -2.5579 H   0  0  0  0  0
    2.0305   -0.3608   -3.6491 H   0  0  0  0  0
    2.5118    1.7965   -0.9186 H   0  0  0  0  0
    3.6463    1.0656    1.7071 H   0  0  0  0  0
    2.0434    1.7722    1.4638 H   0  0  0  0  0
    3.3198    6.4575   -0.0120 H   0  0  0  0  0
    4.0577    8.7500    0.5683 H   0  0  0  0  0
    5.6191    9.1156    2.4632 H   0  0  0  0  0
    6.4490    7.1793    3.7769 H   0  0  0  0  0
    5.7170    4.8858    3.2036 H   0  0  0  0  0
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  1 22  1  0  0  0
  1 23  1  0  0  0
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  2  3  1  0  0  0
  2 24  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6  7  2  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
MLS000684433

>  <PubChem CID>
2974020

>  <Formula>
C18H19NO

>  <Molecular Weight>
265.356000

>  <IUPAC Name>
1-phenyl-2-(3-phenylprop-2-ynylamino)propan-1-ol

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC(C(C1=CC=CC=C1)O)NCC#CC2=CC=CC=C2

>  <Isomeric SMILES>
CC(C(C1=CC=CC=C1)O)NCC#CC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C18H19NO/c1-15(18(20)17-12-6-3-7-13-17)19-14-8-11-16-9-4-2-5-10-16/h2-7,9-10,12-13,15,18-20H,14H2,1H3

>  <InChI Key>
GCQXUEHPSYDAAL-UHFFFAOYSA-N

