
 CHEMBL95250

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.1000   -0.7931    1.7079 C   0  0  0  0  0
    2.8377    0.2626    0.6644 C   0  0  0  0  0
    2.0660    0.0616   -0.2712 O   0  0  0  0  0
    3.4965    1.5910    0.8089 C   0  0  0  0  0
    2.9200    2.6977    0.1711 C   0  0  0  0  0
    3.4609    3.9863    0.3332 C   0  0  0  0  0
    4.6111    4.1451    1.1065 C   0  0  0  0  0
    5.2067    3.0374    1.7133 C   0  0  0  0  0
    4.6506    1.7634    1.5760 C   0  0  0  0  0
    5.2138    5.3401    1.3660 O   0  0  0  0  0
    4.6793    6.5320    0.7574 C   0  0  0  0  0
    3.1554    6.4508    0.4941 C   0  0  0  0  0
    2.7814    5.1721   -0.2919 C   0  0  0  0  0
    3.0725    5.2446   -1.7188 N   0  0  0  0  0
    2.2613    5.9400   -2.5854 C   0  0  0  0  0
    1.2480    6.5142   -2.1995 O   0  0  0  0  0
    2.6814    6.0025   -4.0070 C   0  0  0  0  0
    3.0492    4.8497   -4.7199 C   0  0  0  0  0
    3.4092    4.9355   -6.0723 C   0  0  0  0  0
    3.3940    6.1623   -6.7303 C   0  0  0  0  0
    3.0307    7.3111   -6.0340 C   0  0  0  0  0
    2.6807    7.2384   -4.6784 C   0  0  0  0  0
    2.3253    8.7446   -3.9021 Cl  0  0  0  0  0
    3.0653    3.2659   -4.0227 Cl  0  0  0  0  0
    2.6712    7.6553   -0.1106 O   0  0  0  0  0
    5.5089    6.8344   -0.5010 C   0  0  0  0  0
    4.9493    7.6590    1.7727 C   0  0  0  0  0
    4.1438   -1.1114    1.6819 H   0  0  0  0  0
    2.4746   -1.6675    1.5009 H   0  0  0  0  0
    2.8333   -0.4147    2.6988 H   0  0  0  0  0
    2.0202    2.5620   -0.4309 H   0  0  0  0  0
    6.1047    3.1720    2.3136 H   0  0  0  0  0
    5.1380    0.9298    2.0714 H   0  0  0  0  0
    2.6523    6.3744    1.4688 H   0  0  0  0  0
    1.6934    5.0487   -0.1996 H   0  0  0  0  0
    3.8759    4.7396   -2.0722 H   0  0  0  0  0
    3.6930    4.0409   -6.6241 H   0  0  0  0  0
    3.6641    6.2234   -7.7826 H   0  0  0  0  0
    3.0252    8.2690   -6.5517 H   0  0  0  0  0
    1.9038    7.4256   -0.6785 H   0  0  0  0  0
    5.5249    5.9881   -1.1929 H   0  0  0  0  0
    6.5590    7.0101   -0.2378 H   0  0  0  0  0
    5.1415    7.7183   -1.0321 H   0  0  0  0  0
    4.4231    7.4649    2.7149 H   0  0  0  0  0
    4.6369    8.6380    1.3954 H   0  0  0  0  0
    6.0150    7.7110    2.0260 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 37  1  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 23  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>
CHEMBL95250

>  <PubChem CID>
21309471

>  <Formula>
C20H19Cl2NO4

>  <Molecular Weight>
408.275000

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

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

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

>  <InChI Key>
YSYJGFABOFVTIV-ZWKOTPCHSA-N

