
 CHEMBL318022

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.5488   -1.1390    1.4396 C   0  0  0  0  0
    2.7724    0.1025    1.0874 C   0  0  0  0  0
    1.5869    0.0487    0.7673 O   0  0  0  0  0
    3.4646    1.4215    1.1375 C   0  0  0  0  0
    2.8835    2.5104    0.4725 C   0  0  0  0  0
    3.4860    3.7816    0.5016 C   0  0  0  0  0
    4.6806    3.9465    1.2038 C   0  0  0  0  0
    5.2581    2.8647    1.8725 C   0  0  0  0  0
    4.6574    1.6041    1.8410 C   0  0  0  0  0
    5.3505    5.1285    1.3291 O   0  0  0  0  0
    4.9122    6.2429    0.5281 C   0  0  0  0  0
    3.3759    6.2747    0.3484 C   0  0  0  0  0
    2.8381    4.9353   -0.2148 C   0  0  0  0  0
    2.9961    4.7866   -1.6590 N   0  0  0  0  0
    2.2022    5.4607   -2.5531 C   0  0  0  0  0
    1.3233    6.2368   -2.1864 O   0  0  0  0  0
    2.5068    5.3116   -4.0002 C   0  0  0  0  0
    2.8907    4.1127   -4.6223 C   0  0  0  0  0
    3.1612    4.1199   -6.0030 C   0  0  0  0  0
    3.0455    5.2988   -6.7491 C   0  0  0  0  0
    2.6530    6.4817   -6.1317 C   0  0  0  0  0
    2.3817    6.4867   -4.7655 C   0  0  0  0  0
    3.6472    2.6977   -6.8633 Cl  0  0  0  0  0
    2.9975    2.6259   -3.7319 Cl  0  0  0  0  0
    2.9729    7.4197   -0.4128 O   0  0  0  0  0
    5.6932    6.2222   -0.7964 C   0  0  0  0  0
    5.3497    7.4996    1.3047 C   0  0  0  0  0
    4.5211   -1.1383    0.9391 H   0  0  0  0  0
    2.9984   -2.0170    1.0872 H   0  0  0  0  0
    3.6713   -1.2113    2.5229 H   0  0  0  0  0
    1.9481    2.3696   -0.0706 H   0  0  0  0  0
    6.1822    3.0089    2.4286 H   0  0  0  0  0
    5.1288    0.7920    2.3866 H   0  0  0  0  0
    2.9270    6.3943    1.3448 H   0  0  0  0  0
    1.7571    4.9169   -0.0185 H   0  0  0  0  0
    3.7108    4.1545   -2.0002 H   0  0  0  0  0
    3.2549    5.2976   -7.8170 H   0  0  0  0  0
    2.5568    7.3977   -6.7110 H   0  0  0  0  0
    2.0761    7.4189   -4.2895 H   0  0  0  0  0
    2.1263    7.1984   -0.8588 H   0  0  0  0  0
    5.5801    5.2711   -1.3241 H   0  0  0  0  0
    6.7694    6.3219   -0.6098 H   0  0  0  0  0
    5.3886    7.0341   -1.4642 H   0  0  0  0  0
    4.8509    7.5455    2.2798 H   0  0  0  0  0
    5.1266    8.4209    0.7569 H   0  0  0  0  0
    6.4256    7.4755    1.5143 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6 13  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 11 26  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 38  1  0  0  0
 22 39  1  0  0  0
 25 40  1  0  0  0
 26 41  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL318022

>  <PubChem CID>
44330217

>  <Formula>
C20H19Cl2NO4

>  <Molecular Weight>
408.275000

>  <IUPAC Name>
N-[(3S,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-ROUUACIJSA-N

