
 CHEMBL318906

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.9220   -0.8809    1.8481 C   0  0  0  0  0
    2.6080    0.1914    0.8386 C   0  0  0  0  0
    1.7231    0.0466   -0.0015 O   0  0  0  0  0
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    2.8291    2.6050    0.3022 C   0  0  0  0  0
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    4.7922    3.8840    0.8834 C   0  0  0  0  0
    5.3617    2.7353    1.4387 C   0  0  0  0  0
    4.6693    1.5217    1.4331 C   0  0  0  0  0
    5.5562    5.0115    0.9651 O   0  0  0  0  0
    5.1232    6.1748    0.2320 C   0  0  0  0  0
    3.5842    6.3359    0.2389 C   0  0  0  0  0
    2.8695    5.0574   -0.2630 C   0  0  0  0  0
    2.7954    4.9363   -1.7156 N   0  0  0  0  0
    1.8991    5.6720   -2.4569 C   0  0  0  0  0
    1.1241    6.4674   -1.9331 O   0  0  0  0  0
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    2.5549    4.3310   -5.9543 C   0  0  0  0  0
    2.0030    5.3459   -6.7344 C   0  0  0  0  0
    1.4052    6.4437   -6.1180 C   0  0  0  0  0
    1.3749    6.5271   -4.7246 C   0  0  0  0  0
    3.2866    2.9733   -6.7185 Cl  0  0  0  0  0
    3.1862    7.5199   -0.4617 O   0  0  0  0  0
    5.7368    6.1195   -1.1769 C   0  0  0  0  0
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    3.5259    4.4122   -2.1745 H   0  0  0  0  0
    2.9321    3.5781   -3.9856 H   0  0  0  0  0
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    0.9643    7.2352   -6.7195 H   0  0  0  0  0
    0.9082    7.3902   -4.2519 H   0  0  0  0  0
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    5.4860    5.1918   -1.6978 H   0  0  0  0  0
    6.8321    6.1303   -1.1202 H   0  0  0  0  0
    5.4215    6.9667   -1.7941 H   0  0  0  0  0
    5.3872    7.4370    1.9948 H   0  0  0  0  0
    5.5409    8.3232    0.4607 H   0  0  0  0  0
    6.8428    7.2606    1.0355 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL318906

>  <PubChem CID>
44330232

>  <Formula>
C20H20ClNO4

>  <Molecular Weight>
373.833000

>  <IUPAC Name>
N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-chlorobenzamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CC(=CC=C3)Cl)O)(C)C

>  <Isomeric SMILES>
CC(=O)C1=CC2=C(C=C1)OC([C@H]([C@H]2NC(=O)C3=CC(=CC=C3)Cl)O)(C)C

>  <InChI Std. ID>
InChI=1S/C20H20ClNO4/c1-11(23)12-7-8-16-15(10-12)17(18(24)20(2,3)26-16)22-19(25)13-5-4-6-14(21)9-13/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18-/m0/s1

>  <InChI Key>
MKZLNLDWNBISMJ-ROUUACIJSA-N

