
 MLS000771237

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    0.3247    4.6064   -2.0969 O   0  0  0  0  0
    1.5090    5.2624   -2.2895 C   0  0  0  0  0
    2.6253    4.6105   -1.7592 C   0  0  0  0  0
    3.8994    5.1688   -1.8775 C   0  0  0  0  0
    4.0589    6.3927   -2.5204 C   0  0  0  0  0
    2.9584    7.0337   -3.0836 C   0  0  0  0  0
    1.6806    6.4740   -2.9612 C   0  0  0  0  0
    5.2902    6.9596   -2.6991 O   0  0  0  0  0
    5.9189    7.3388   -1.4666 C   0  0  0  0  0
    7.1337    6.4565   -1.1714 C   0  0  0  0  0
    8.1523    6.3940   -2.3099 C   0  0  0  0  0
    8.9497    7.6756   -2.4938 C   0  0  0  0  0
    8.7989    8.6495   -1.7508 O   0  0  0  0  0
    9.8621    7.7696   -3.5052 N   0  0  0  0  0
   10.2224    6.7640   -4.3530 C   0  0  0  0  0
    9.8311    5.5188   -4.3449 N   0  0  0  0  0
   10.4578    4.8209   -5.3685 C   0  0  0  0  0
   11.3074    5.5860   -6.1476 C   0  0  0  0  0
   11.3445    7.2009   -5.5591 S   0  0  0  0  0
   10.2262    3.3927   -5.5679 C   0  0  0  0  0
    9.3594    2.7029   -4.7221 C   0  0  0  0  0
    9.1722    1.3375   -4.9162 C   0  0  0  0  0
    9.8519    0.7018   -5.9464 C   0  0  0  0  0
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   10.8976    2.7888   -6.5802 N   0  0  0  0  0
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    3.0923    7.9717   -3.6160 H   0  0  0  0  0
    0.8465    7.0037   -3.4087 H   0  0  0  0  0
    5.2232    7.3148   -0.6170 H   0  0  0  0  0
    6.2290    8.3830   -1.5788 H   0  0  0  0  0
    6.7912    5.4321   -0.9882 H   0  0  0  0  0
    7.6142    6.7989   -0.2479 H   0  0  0  0  0
    7.6451    6.1467   -3.2485 H   0  0  0  0  0
    8.8606    5.5933   -2.0678 H   0  0  0  0  0
   10.3277    8.6593   -3.6068 H   0  0  0  0  0
   11.8985    5.2780   -6.9992 H   0  0  0  0  0
    8.8379    3.2167   -3.9199 H   0  0  0  0  0
    8.5032    0.7794   -4.2672 H   0  0  0  0  0
    9.7293   -0.3608   -6.1238 H   0  0  0  0  0
   11.2431    1.0065   -7.5627 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
MLS000771237

>  <PubChem CID>
2578872

>  <Formula>
C19H19N3O3S

>  <Molecular Weight>
369.439000

>  <IUPAC Name>
4-(4-methoxyphenoxy)-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)butanamide

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)OCCCC(=O)NC2=NC(=CS2)C3=CC=CC=N3

>  <Isomeric SMILES>
COC1=CC=C(C=C1)OCCCC(=O)NC2=NC(=CS2)C3=CC=CC=N3

>  <InChI Std. ID>
InChI=1S/C19H19N3O3S/c1-24-14-7-9-15(10-8-14)25-12-4-6-18(23)22-19-21-17(13-26-19)16-5-2-3-11-20-16/h2-3,5,7-11,13H,4,6,12H2,1H3,(H,21,22,23)

>  <InChI Key>
ANRQEJCUVUFCLU-UHFFFAOYSA-N

