
 CHEMBL316885

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.8552   -0.9638    1.9353 C   0  0  0  0  0
    2.6423    0.0537    0.8448 C   0  0  0  0  0
    1.9587   -0.1991   -0.1439 O   0  0  0  0  0
    3.2738    1.3944    0.9822 C   0  0  0  0  0
    2.7032    2.4745    0.2967 C   0  0  0  0  0
    3.2320    3.7721    0.4256 C   0  0  0  0  0
    4.3607    3.9649    1.2232 C   0  0  0  0  0
    4.9410    2.8855    1.8940 C   0  0  0  0  0
    4.4032    1.6017    1.7764 C   0  0  0  0  0
    4.9588    5.1725    1.4379 O   0  0  0  0  0
    4.5511    6.2793    0.6094 C   0  0  0  0  0
    3.0304    6.2690    0.3266 C   0  0  0  0  0
    2.5705    4.9221   -0.2837 C   0  0  0  0  0
    2.7799    4.8159   -1.7229 N   0  0  0  0  0
    1.9662    5.4421   -2.6329 C   0  0  0  0  0
    1.0293    6.1488   -2.2642 O   0  0  0  0  0
    2.2913    5.3154   -4.0845 C   0  0  0  0  0
    1.7724    6.3276   -4.9161 C   0  0  0  0  0
    2.0301    6.3402   -6.2878 C   0  0  0  0  0
    2.8077    5.3372   -6.8542 C   0  0  0  0  0
    3.3174    4.3186   -6.0495 C   0  0  0  0  0
    3.0618    4.2985   -4.6702 C   0  0  0  0  0
    3.7217    2.9582   -3.7983 Cl  0  0  0  0  0
    2.6416    7.4082   -0.4502 O   0  0  0  0  0
    5.4214    6.2859   -0.6582 C   0  0  0  0  0
    4.9011    7.5427    1.4185 C   0  0  0  0  0
    2.9222   -0.4835    2.9158 H   0  0  0  0  0
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    1.9917   -1.6365    1.9658 H   0  0  0  0  0
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    2.5142    6.3637    1.2926 H   0  0  0  0  0
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    3.5552    4.2521   -2.0522 H   0  0  0  0  0
    1.1640    7.1262   -4.4908 H   0  0  0  0  0
    1.6238    7.1352   -6.9090 H   0  0  0  0  0
    3.0132    5.3433   -7.9220 H   0  0  0  0  0
    3.9150    3.5330   -6.5080 H   0  0  0  0  0
    1.8219    7.1695   -0.9351 H   0  0  0  0  0
    5.3529    5.3434   -1.2086 H   0  0  0  0  0
    6.4813    6.3907   -0.3956 H   0  0  0  0  0
    5.1556    7.1064   -1.3322 H   0  0  0  0  0
    4.3349    7.5714    2.3569 H   0  0  0  0  0
    4.6933    8.4608    0.8595 H   0  0  0  0  0
    5.9603    7.5447    1.7025 H   0  0  0  0  0
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  1 27  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL316885

>  <PubChem CID>
44330218

>  <Formula>
C20H20ClNO4

>  <Molecular Weight>
373.833000

>  <IUPAC Name>
N-[(3S,4S)-6-acetyl-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-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=C3Cl)O)(C)C

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

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

>  <InChI Key>
KMBXNPJEKNKOQQ-ROUUACIJSA-N

