
 MLS000733242

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    2.5032    2.4315    0.3494 C   0  0  0  0  0
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    4.5075    6.2801   -0.3597 C   0  0  0  0  0
    5.4354    7.2047   -0.7992 C   0  0  0  0  0
    6.5429    6.4120   -1.2425 C   0  0  0  0  0
    6.2906    5.1052   -1.0584 N   0  0  0  0  0
    7.8086    6.8232   -1.8695 C   0  0  0  0  0
    8.4421    8.0282   -1.5494 C   0  0  0  0  0
    9.6219    8.3912   -2.1948 C   0  0  0  0  0
   10.2074    7.5693   -3.1489 C   0  0  0  0  0
    9.6046    6.3560   -3.4634 C   0  0  0  0  0
    8.4144    5.9875   -2.8268 C   0  0  0  0  0
   10.2052    9.5575   -1.8857 F   0  0  0  0  0
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    5.2837    9.1275   -2.1945 N   0  0  0  0  0
    5.2142   10.5820   -2.3020 C   0  0  0  0  0
    5.3222   11.0430   -3.7318 C   0  0  0  0  0
    4.6252   12.1672   -4.1659 C   0  0  0  0  0
    4.6856   12.6664   -5.4219 N   0  0  0  0  0
    5.4927   12.0213   -6.2908 C   0  0  0  0  0
    6.2460   10.9080   -5.9606 C   0  0  0  0  0
    6.1646   10.4208   -4.6604 C   0  0  0  0  0
    1.1246   -1.2377    0.2297 H   0  0  0  0  0
    0.9487    0.2551   -0.7039 H   0  0  0  0  0
    0.8466    0.2745    1.0996 H   0  0  0  0  0
    5.1327    0.4392   -0.4474 H   0  0  0  0  0
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    8.0478    8.7022   -0.8007 H   0  0  0  0  0
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    7.9516    5.0358   -3.0857 H   0  0  0  0  0
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    4.2656   10.9308   -1.8751 H   0  0  0  0  0
    3.9740   12.7218   -3.4953 H   0  0  0  0  0
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    6.8845   10.4312   -6.6953 H   0  0  0  0  0
    6.7562    9.5533   -4.3734 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000733242

>  <PubChem CID>
16187264

>  <Formula>
C23H21FN4O

>  <Molecular Weight>
388.446000

>  <IUPAC Name>
N-[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl]-1-pyridin-3-ylmethanamine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC(=CC=C3)F)CNCC4=CN=CC=C4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC(=CC=C3)F)CNCC4=CN=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H21FN4O/c1-29-22-9-7-21(8-10-22)28-16-19(15-26-14-17-4-3-11-25-13-17)23(27-28)18-5-2-6-20(24)12-18/h2-13,16,26H,14-15H2,1H3

>  <InChI Key>
CZPUVLUVRJNPPC-UHFFFAOYSA-N

