
 MK 0893

 68 72  0  0  0  0  0  0  0  0999 V2000
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    3.5172   -0.6369    0.8451 C   0  0  0  0  0
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    3.8357   -1.4296    3.1293 C   0  0  0  0  0
    3.0356   -0.8296    2.1527 C   0  0  0  0  0
    5.9637   -2.4508    3.8708 C   0  0  0  0  0
    5.4970   -3.3579    4.5534 O   0  0  0  0  0
    7.2415   -2.0013    4.1033 N   0  0  0  0  0
    7.8285   -0.7202    3.7302 C   0  0  0  0  0
    7.3862    0.4024    4.6523 C   0  0  0  0  0
    8.0490    1.6757    4.2249 C   0  0  0  0  0
    9.1936    2.0120    4.4834 O   0  0  0  0  0
    7.2645    2.4358    3.4412 O   0  0  0  0  0
    2.9551    1.5485   -0.1425 N   0  0  0  0  0
    2.0771    2.6034   -0.0015 C   0  0  0  0  0
    2.8765    3.7319   -0.0207 C   0  0  0  0  0
    4.2015    3.2879   -0.2411 C   0  0  0  0  0
    4.2296    1.9561   -0.3626 N   0  0  0  0  0
    5.4158    4.0912   -0.3805 C   0  0  0  0  0
    5.4998    5.3730    0.1792 C   0  0  0  0  0
    6.6617    6.1306    0.0232 C   0  0  0  0  0
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    7.6708    4.3563   -1.2386 C   0  0  0  0  0
    6.5183    3.5865   -1.0870 C   0  0  0  0  0
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    6.7506    7.7012    0.7217 Cl  0  0  0  0  0
    0.6203    2.5321    0.0523 C   0  0  0  0  0
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   -5.7026    2.9717   -0.7845 O   0  0  0  0  0
   -6.4774    3.4024   -1.8976 C   0  0  0  0  0
    2.0234    0.0677   -2.2553 H   0  0  0  0  0
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    7.6795   -2.5001    4.8699 H   0  0  0  0  0
    7.5860   -0.4774    2.6935 H   0  0  0  0  0
    8.9157   -0.8497    3.7810 H   0  0  0  0  0
    7.6656    0.1983    5.6923 H   0  0  0  0  0
    6.2977    0.5301    4.6449 H   0  0  0  0  0
    7.8195    3.2074    3.2014 H   0  0  0  0  0
    2.5282    4.7516    0.0686 H   0  0  0  0  0
    4.6696    5.7847    0.7476 H   0  0  0  0  0
    8.6486    6.2284   -0.8092 H   0  0  0  0  0
    6.4713    2.5915   -1.5266 H   0  0  0  0  0
    0.3940    3.7200   -1.7316 H   0  0  0  0  0
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    0.4980    1.3933    1.8866 H   0  0  0  0  0
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   -6.4296    4.4903   -2.0113 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MK 0893

>  <PubChem CID>
11570626

>  <Formula>
C32H27Cl2N3O4

>  <Molecular Weight>
588.485000

>  <IUPAC Name>
3-[[4-[(1S)-1-[3-(3,5-dichlorophenyl)-5-(6-methoxynaphthalen-2-yl)pyrazol-1-yl]ethyl]benzoyl]amino]propanoic acid

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)C4=CC5=C(C=C4)C=C(C=C5)OC

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(=O)NCCC(=O)O)N2C(=CC(=N2)C3=CC(=CC(=C3)Cl)Cl)C4=CC5=C(C=C4)C=C(C=C5)OC

>  <InChI Std. ID>
InChI=1S/C32H27Cl2N3O4/c1-19(20-3-5-21(6-4-20)32(40)35-12-11-31(38)39)37-30(18-29(36-37)25-14-26(33)17-27(34)15-25)24-8-7-23-16-28(41-2)10-9-22(23)13-24/h3-10,13-19H,11-12H2,1-2H3,(H,35,40)(H,38,39)/t19-/m0/s1

>  <InChI Key>
DNTVJEMGHBIUMW-IBGZPJMESA-N

