
 CHEMBL99341

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1854   -0.9239    3.2140 C   0  0  0  0  0
    2.3565   -0.1358    1.9428 C   0  0  0  0  0
    2.0100   -0.5843    0.8523 O   0  0  0  0  0
    2.9599    1.2220    2.0193 C   0  0  0  0  0
    2.6603    2.1398    1.0053 C   0  0  0  0  0
    3.1968    3.4399    1.0254 C   0  0  0  0  0
    4.0576    3.7977    2.0628 C   0  0  0  0  0
    4.3545    2.8852    3.0781 C   0  0  0  0  0
    3.8115    1.5979    3.0599 C   0  0  0  0  0
    4.6459    5.0230    2.1846 O   0  0  0  0  0
    4.6415    5.8741    1.0207 C   0  0  0  0  0
    3.2756    5.8518    0.2969 C   0  0  0  0  0
    2.8353    4.4112   -0.0661 C   0  0  0  0  0
    3.3360    3.9246   -1.3496 N   0  0  0  0  0
    2.7936    4.3144   -2.5464 C   0  0  0  0  0
    1.9055    5.1651   -2.5838 O   0  0  0  0  0
    3.2745    3.6781   -3.8146 C   0  0  0  0  0
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    2.7618    3.3747   -6.1826 C   0  0  0  0  0
    3.8958    2.5941   -6.3435 C   0  0  0  0  0
    4.7280    2.3535   -5.2474 C   0  0  0  0  0
    4.4321    2.8915   -3.9762 C   0  0  0  0  0
    5.5331    2.5767   -2.6707 Cl  0  0  0  0  0
    6.1255    1.3711   -5.5423 Cl  0  0  0  0  0
    1.7352    3.6770   -7.5278 Cl  0  0  0  0  0
    3.2700    6.7453   -0.8225 O   0  0  0  0  0
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    5.0243    3.1784    3.8838 H   0  0  0  0  0
    4.0802    0.9064    3.8532 H   0  0  0  0  0
    2.5253    6.2347    1.0036 H   0  0  0  0  0
    1.7398    4.4334   -0.1550 H   0  0  0  0  0
    4.1042    3.2632   -1.3333 H   0  0  0  0  0
    1.5497    4.5182   -4.8373 H   0  0  0  0  0
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    5.7844    4.4437   -0.1870 H   0  0  0  0  0
    6.7732    5.5963    0.6661 H   0  0  0  0  0
    5.8792    6.1175   -0.7754 H   0  0  0  0  0
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    4.9788    8.0315    0.7490 H   0  0  0  0  0
    5.8329    7.3275    2.1380 H   0  0  0  0  0
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  1 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL99341

>  <PubChem CID>
44330148

>  <Formula>
C20H18Cl3NO4

>  <Molecular Weight>
442.717000

>  <IUPAC Name>
N-[(3R,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,3,5-trichlorobenzamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)C1=CC2=C(C=C1)OC(C(C2NC(=O)C3=CC(=CC(=C3Cl)Cl)Cl)O)(C)C

>  <Isomeric SMILES>
CC(=O)C1=CC2=C(C=C1)OC([C@@H]([C@H]2NC(=O)C3=CC(=CC(=C3Cl)Cl)Cl)O)(C)C

>  <InChI Std. ID>
InChI=1S/C20H18Cl3NO4/c1-9(25)10-4-5-15-12(6-10)17(18(26)20(2,3)28-15)24-19(27)13-7-11(21)8-14(22)16(13)23/h4-8,17-18,26H,1-3H3,(H,24,27)/t17-,18+/m0/s1

>  <InChI Key>
HWEIFQGXMQNOJP-ZWKOTPCHSA-N

