
 CHEMBL100521

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.8665   -0.9365    2.0218 C   0  0  0  0  0
    2.5093    0.0876    0.9772 C   0  0  0  0  0
    1.6356   -0.1231    0.1392 O   0  0  0  0  0
    3.2378    1.3857    0.9687 C   0  0  0  0  0
    2.6264    2.4891    0.3602 C   0  0  0  0  0
    3.2589    3.7456    0.3403 C   0  0  0  0  0
    4.5244    3.8754    0.9121 C   0  0  0  0  0
    5.1394    2.7733    1.5118 C   0  0  0  0  0
    4.5025    1.5302    1.5427 C   0  0  0  0  0
    5.2359    5.0380    0.9600 O   0  0  0  0  0
    4.7575    6.1572    0.1875 C   0  0  0  0  0
    3.2129    6.2451    0.1665 C   0  0  0  0  0
    2.5660    4.9174   -0.2982 C   0  0  0  0  0
    2.5208    4.7340   -1.7435 N   0  0  0  0  0
    1.6084    5.3944   -2.5326 C   0  0  0  0  0
    0.8066    6.1997   -2.0689 O   0  0  0  0  0
    1.6697    5.1333   -3.9969 C   0  0  0  0  0
    2.1913    3.9439   -4.5188 C   0  0  0  0  0
    2.2361    3.7620   -5.9020 C   0  0  0  0  0
    1.7558    4.7443   -6.7669 C   0  0  0  0  0
    1.2147    5.9194   -6.2473 C   0  0  0  0  0
    1.1690    6.1127   -4.8653 C   0  0  0  0  0
    2.8941    2.3079   -6.5461 Cl  0  0  0  0  0
    2.7715    7.3843   -0.5806 O   0  0  0  0  0
    5.3939    6.0917   -1.2105 C   0  0  0  0  0
    5.3191    7.4064    0.8934 C   0  0  0  0  0
    3.0243   -0.4586    2.9926 H   0  0  0  0  0
    3.7577   -1.4887    1.7152 H   0  0  0  0  0
    2.0325   -1.6361    2.1343 H   0  0  0  0  0
    1.6403    2.3749   -0.0913 H   0  0  0  0  0
    6.1264    2.8859    1.9559 H   0  0  0  0  0
    5.0164    0.6926    2.0060 H   0  0  0  0  0
    2.8780    6.4060    1.2013 H   0  0  0  0  0
    1.5213    4.9396    0.0434 H   0  0  0  0  0
    3.2706    4.2071   -2.1715 H   0  0  0  0  0
    2.5394    3.1462   -3.8707 H   0  0  0  0  0
    1.7933    4.5966   -7.8431 H   0  0  0  0  0
    0.8295    6.6854   -6.9167 H   0  0  0  0  0
    0.7446    7.0330   -4.4668 H   0  0  0  0  0
    1.8685    7.1918   -0.9153 H   0  0  0  0  0
    5.1887    5.1414   -1.7104 H   0  0  0  0  0
    6.4868    6.1500   -1.1390 H   0  0  0  0  0
    5.0529    6.9089   -1.8541 H   0  0  0  0  0
    4.9343    7.4787    1.9174 H   0  0  0  0  0
    5.0666    8.3292    0.3614 H   0  0  0  0  0
    6.4105    7.3480    0.9826 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  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 30  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 31  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 25  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  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 36  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
 24 40  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL100521

>  <PubChem CID>
44330262

>  <Formula>
C20H20ClNO4

>  <Molecular Weight>
373.833000

>  <IUPAC Name>
N-[(3S,4R)-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+/m1/s1

>  <InChI Key>
MKZLNLDWNBISMJ-MSOLQXFVSA-N

