
 CHEMBL95387

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.1323   -0.9939    2.2992 C   0  0  0  0  0
    2.4338    0.2146    1.7335 C   0  0  0  0  0
    1.2858    0.1449    1.2992 O   0  0  0  0  0
    3.1700    1.5097    1.6668 C   0  0  0  0  0
    2.6768    2.5137    0.8214 C   0  0  0  0  0
    3.3225    3.7599    0.7201 C   0  0  0  0  0
    4.4652    3.9920    1.4852 C   0  0  0  0  0
    4.9565    2.9959    2.3319 C   0  0  0  0  0
    4.3197    1.7551    2.4204 C   0  0  0  0  0
    5.1589    5.1671    1.5061 O   0  0  0  0  0
    4.8436    6.1535    0.5035 C   0  0  0  0  0
    3.3313    6.2055    0.1823 C   0  0  0  0  0
    2.7736    4.8129   -0.2041 C   0  0  0  0  0
    3.0003    4.4301   -1.5976 N   0  0  0  0  0
    2.2804    4.9731   -2.6322 C   0  0  0  0  0
    1.4070    5.8117   -2.4096 O   0  0  0  0  0
    2.5586    4.5414   -4.0418 C   0  0  0  0  0
    3.6699    3.8074   -4.5001 C   0  0  0  0  0
    3.7825    3.5122   -5.8757 C   0  0  0  0  0
    2.8061    3.9296   -6.7846 C   0  0  0  0  0
    1.7064    4.6479   -6.3376 C   0  0  0  0  0
    1.5862    4.9510   -4.9824 C   0  0  0  0  0
    5.1210    2.6283   -6.5359 Cl  0  0  0  0  0
    4.9255    3.2559   -3.4351 Cl  0  0  0  0  0
    3.0447    7.2240   -0.7832 O   0  0  0  0  0
    5.7313    5.8940   -0.7229 C   0  0  0  0  0
    5.2730    7.5038    1.1079 C   0  0  0  0  0
    4.0009   -1.2412    1.6837 H   0  0  0  0  0
    2.4448   -1.8458    2.2794 H   0  0  0  0  0
    3.4244   -0.8269    3.3380 H   0  0  0  0  0
    1.7767    2.3264    0.2349 H   0  0  0  0  0
    5.8440    3.1912    2.9304 H   0  0  0  0  0
    4.7322    1.0126    3.0962 H   0  0  0  0  0
    2.8095    6.5008    1.1040 H   0  0  0  0  0
    1.6837    4.8627   -0.0731 H   0  0  0  0  0
    3.7508    3.7783   -1.7941 H   0  0  0  0  0
    2.9014    3.6981   -7.8434 H   0  0  0  0  0
    0.9418    4.9754   -7.0394 H   0  0  0  0  0
    0.7150    5.5198   -4.6577 H   0  0  0  0  0
    2.2186    6.9684   -1.2486 H   0  0  0  0  0
    5.6398    4.8640   -1.0733 H   0  0  0  0  0
    6.7905    6.0163   -0.4666 H   0  0  0  0  0
    5.5018    6.5735   -1.5494 H   0  0  0  0  0
    4.6982    7.7231    2.0151 H   0  0  0  0  0
    5.1397    8.3312    0.4033 H   0  0  0  0  0
    6.3257    7.4787    1.4136 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL95387

>  <PubChem CID>
15512338

>  <Formula>
C20H19Cl2NO4

>  <Molecular Weight>
408.275000

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

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C20H19Cl2NO4/c1-10(24)11-7-8-15-13(9-11)17(18(25)20(2,3)27-15)23-19(26)12-5-4-6-14(21)16(12)22/h4-9,17-18,25H,1-3H3,(H,23,26)/t17-,18+/m0/s1

>  <InChI Key>
HSNXWBWNKQWFON-ZWKOTPCHSA-N

