
 CHEMBL98434

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    2.8160    0.2933    0.7379 C   0  0  0  0  0
    1.9373    0.1509   -0.1092 O   0  0  0  0  0
    3.5199    1.5998    0.8544 C   0  0  0  0  0
    2.8870    2.7463    0.3560 C   0  0  0  0  0
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    5.3957    2.9622    1.5315 C   0  0  0  0  0
    4.7811    1.7109    1.4431 C   0  0  0  0  0
    5.4531    5.2693    1.1977 O   0  0  0  0  0
    4.9681    6.4364    0.5057 C   0  0  0  0  0
    3.4243    6.5230    0.5171 C   0  0  0  0  0
    2.7676    5.2319   -0.0343 C   0  0  0  0  0
    2.6329    5.1880   -1.4871 N   0  0  0  0  0
    1.6618    5.9147   -2.1388 C   0  0  0  0  0
    0.8891    6.6569   -1.5390 O   0  0  0  0  0
    1.6175    5.8136   -3.6209 C   0  0  0  0  0
    2.0668    4.6770   -4.3031 C   0  0  0  0  0
    2.0007    4.6430   -5.6959 C   0  0  0  0  0
    1.4848    5.7219   -6.4138 C   0  0  0  0  0
    1.0202    6.8472   -5.7347 C   0  0  0  0  0
    1.0831    6.8925   -4.3419 C   0  0  0  0  0
    2.5598    3.2505   -6.5390 Cl  0  0  0  0  0
    2.9723    7.7150   -0.1353 O   0  0  0  0  0
    5.5812    6.4627   -0.9038 C   0  0  0  0  0
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    1.7445    5.2084    0.3677 H   0  0  0  0  0
    3.3586    4.7243   -2.0162 H   0  0  0  0  0
    2.4398    3.8097   -3.7672 H   0  0  0  0  0
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    0.6081    7.6879   -6.2875 H   0  0  0  0  0
    0.7161    7.7724   -3.8157 H   0  0  0  0  0
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    5.3362    5.5632   -1.4749 H   0  0  0  0  0
    6.6764    6.4807   -0.8457 H   0  0  0  0  0
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    5.1723    7.6412    2.3160 H   0  0  0  0  0
    5.2852    8.5920    0.8177 H   0  0  0  0  0
    6.6350    7.5696    1.3538 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL98434

>  <PubChem CID>
10547384

>  <Formula>
C20H20ClNO4

>  <Molecular Weight>
373.833000

>  <IUPAC Name>
N-[(3R,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-ZWKOTPCHSA-N

