
 CHEMBL182269

 55 58  0  0  0  0  0  0  0  0999 V2000
   -1.7507   -0.7026   -3.5781 C   0  0  0  0  0
   -1.2116    0.3620   -2.6148 C   0  0  0  0  0
   -0.1507   -0.1390   -1.8029 O   0  0  0  0  0
    1.0855   -0.3067   -2.4989 C   0  0  0  0  0
    1.5161    1.0045   -3.1693 C   0  0  0  0  0
    0.3441    1.4652   -4.0625 C   0  0  0  0  0
   -0.8559    1.5694   -3.2864 O   0  0  0  0  0
    0.6216    2.7838   -4.7668 C   0  0  0  0  0
    1.3685    2.7941   -5.9558 C   0  0  0  0  0
    1.6524    3.9954   -6.6085 C   0  0  0  0  0
    1.1996    5.2017   -6.0789 C   0  0  0  0  0
    0.4611    5.2086   -4.8981 C   0  0  0  0  0
    0.1729    4.0082   -4.2465 C   0  0  0  0  0
    1.8581    2.0132   -2.1547 N   0  0  0  0  0
    3.0367    1.9271   -1.4462 C   0  0  0  0  0
    3.8602    1.0523   -1.6672 O   0  0  0  0  0
    3.1146    2.9376   -0.5123 N   0  0  0  0  0
    4.0647    3.0995    0.5301 C   0  0  0  0  0
    5.0454    2.1249    0.7744 C   0  0  0  0  0
    5.9996    2.2879    1.7799 C   0  0  0  0  0
    5.9848    3.4251    2.5712 C   0  0  0  0  0
    5.0033    4.3928    2.3641 C   0  0  0  0  0
    4.0230    4.2580    1.3531 C   0  0  0  0  0
    3.0006    5.3199    1.2434 C   0  0  0  0  0
    1.6302    5.0464    1.2609 C   0  0  0  0  0
    0.6500    5.9793    1.1712 N   0  0  0  0  0
    1.0426    7.2685    1.1111 C   0  0  0  0  0
    2.3684    7.6648    1.1214 C   0  0  0  0  0
    3.3507    6.6778    1.1775 C   0  0  0  0  0
   -2.3333    0.7433   -1.6443 C   0  0  0  0  0
   -0.9934   -1.0452   -4.2889 H   0  0  0  0  0
   -2.5834   -0.3090   -4.1712 H   0  0  0  0  0
   -2.0868   -1.5911   -3.0324 H   0  0  0  0  0
    1.8257   -0.6431   -1.7662 H   0  0  0  0  0
    0.9854   -1.1104   -3.2356 H   0  0  0  0  0
    2.4140    0.8290   -3.7738 H   0  0  0  0  0
    0.1673    0.7224   -4.8508 H   0  0  0  0  0
    1.7367    1.8645   -6.3845 H   0  0  0  0  0
    2.2296    3.9900   -7.5293 H   0  0  0  0  0
    1.4228    6.1364   -6.5857 H   0  0  0  0  0
    0.1080    6.1481   -4.4816 H   0  0  0  0  0
   -0.4064    4.0342   -3.3259 H   0  0  0  0  0
    1.0642    2.3917   -1.6528 H   0  0  0  0  0
    2.5091    3.7204   -0.7100 H   0  0  0  0  0
    5.0996    1.2128    0.1882 H   0  0  0  0  0
    6.7521    1.5196    1.9387 H   0  0  0  0  0
    6.7255    3.5563    3.3557 H   0  0  0  0  0
    4.9971    5.2625    3.0197 H   0  0  0  0  0
    1.2643    4.0279    1.3537 H   0  0  0  0  0
    0.2400    7.9979    1.0604 H   0  0  0  0  0
    2.6321    8.7159    1.0896 H   0  0  0  0  0
    4.3977    6.9781    1.1811 H   0  0  0  0  0
   -1.9828    1.5030   -0.9356 H   0  0  0  0  0
   -2.6640   -0.1187   -1.0547 H   0  0  0  0  0
   -3.1935    1.1682   -2.1731 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  6 37  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
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 13 42  1  0  0  0
 14 15  1  0  0  0
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 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL182269

>  <PubChem CID>
44393285

>  <Formula>
C24H25N3O3

>  <Molecular Weight>
403.482000

>  <IUPAC Name>
1-[(4S,5S)-2,2-dimethyl-4-phenyl-1,3-dioxan-5-yl]-3-(2-pyridin-3-ylphenyl)urea

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(OCC(C(O1)C2=CC=CC=C2)NC(=O)NC3=CC=CC=C3C4=CN=CC=C4)C

>  <Isomeric SMILES>
CC1(OC[C@@H]([C@@H](O1)C2=CC=CC=C2)NC(=O)NC3=CC=CC=C3C4=CN=CC=C4)C

>  <InChI Std. ID>
InChI=1S/C24H25N3O3/c1-24(2)29-16-21(22(30-24)17-9-4-3-5-10-17)27-23(28)26-20-13-7-6-12-19(20)18-11-8-14-25-15-18/h3-15,21-22H,16H2,1-2H3,(H2,26,27,28)/t21-,22-/m0/s1

>  <InChI Key>
AJAHHNBMOVHVLZ-VXKWHMMOSA-N

