
 CHEMBL185136

 46 48  0  0  0  0  0  0  0  0999 V2000
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    1.2391    0.9090    0.1413 C   0  0  0  0  0
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    2.4723    2.6077   -2.9457 C   0  0  0  0  0
    2.6498    2.4357   -4.3297 C   0  0  0  0  0
    3.1924    3.4549   -5.1160 C   0  0  0  0  0
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    4.0729    0.3607   -1.8509 N   0  0  0  0  0
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    4.7880   -1.6100   -2.7458 O   0  0  0  0  0
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    7.6346   -2.1013   -2.1899 C   0  0  0  0  0
   11.5620   -2.6512   -2.7169 Cl  0  0  0  0  0
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    3.3318    3.3015   -6.1834 H   0  0  0  0  0
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    6.3303    0.9429   -1.7744 H   0  0  0  0  0
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    1.1155    0.7184    2.3139 H   0  0  0  0  0
    1.0609    2.4035    1.7252 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL185136

>  <PubChem CID>
10453273

>  <Formula>
C19H20Cl2N2O3

>  <Molecular Weight>
395.280000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(OCC(C(O1)C2=CC=CC=C2)NC(=O)NC3=C(C=C(C=C3)Cl)Cl)C

>  <Isomeric SMILES>
CC1(OC[C@@H]([C@@H](O1)C2=CC=CC=C2)NC(=O)NC3=C(C=C(C=C3)Cl)Cl)C

>  <InChI Std. ID>
InChI=1S/C19H20Cl2N2O3/c1-19(2)25-11-16(17(26-19)12-6-4-3-5-7-12)23-18(24)22-15-9-8-13(20)10-14(15)21/h3-10,16-17H,11H2,1-2H3,(H2,22,23,24)/t16-,17-/m0/s1

>  <InChI Key>
AILCJWWDSWGJPE-IRXDYDNUSA-N

