
 Carabersat

 46 48  0  0  0  0  0  0  0  0999 V2000
    2.1120    1.4123    5.3546 C   0  0  0  0  0
    2.6151    1.6998    3.9643 C   0  0  0  0  0
    2.2259    1.0592    2.9909 O   0  0  0  0  0
    3.6029    2.7967    3.7759 C   0  0  0  0  0
    3.6889    3.4121    2.5208 C   0  0  0  0  0
    4.5657    4.4899    2.3107 C   0  0  0  0  0
    5.3755    4.9254    3.3588 C   0  0  0  0  0
    5.3209    4.2834    4.5976 C   0  0  0  0  0
    4.4343    3.2256    4.8131 C   0  0  0  0  0
    6.2473    5.9687    3.2808 O   0  0  0  0  0
    6.2669    6.7933    2.0971 C   0  0  0  0  0
    5.0276    6.6351    1.1789 C   0  0  0  0  0
    4.6453    5.1530    0.9664 C   0  0  0  0  0
    5.5420    4.3981    0.1033 N   0  0  0  0  0
    5.5517    4.5602   -1.2614 C   0  0  0  0  0
    4.8115    5.3572   -1.8283 O   0  0  0  0  0
    6.5538    3.7650   -2.0271 C   0  0  0  0  0
    6.9588    4.2435   -3.2823 C   0  0  0  0  0
    7.9080    3.5424   -4.0295 C   0  0  0  0  0
    8.4439    2.3643   -3.5229 C   0  0  0  0  0
    8.0412    1.8668   -2.2889 C   0  0  0  0  0
    7.0893    2.5629   -1.5387 C   0  0  0  0  0
    9.3569    1.6939   -4.2373 F   0  0  0  0  0
    5.1840    7.3733   -0.0380 O   0  0  0  0  0
    7.5960    6.5251    1.3728 C   0  0  0  0  0
    6.3105    8.2426    2.6195 C   0  0  0  0  0
    1.9485    2.3419    5.9075 H   0  0  0  0  0
    2.8214    0.7717    5.8833 H   0  0  0  0  0
    1.1470    0.9010    5.2859 H   0  0  0  0  0
    3.0537    3.0635    1.7060 H   0  0  0  0  0
    5.9678    4.6193    5.4054 H   0  0  0  0  0
    4.4161    2.7509    5.7901 H   0  0  0  0  0
    4.1723    7.0961    1.6944 H   0  0  0  0  0
    3.6586    5.1378    0.4836 H   0  0  0  0  0
    6.2732    3.8636    0.5516 H   0  0  0  0  0
    6.5386    5.1662   -3.6793 H   0  0  0  0  0
    8.2300    3.9078   -4.9996 H   0  0  0  0  0
    8.4651    0.9367   -1.9226 H   0  0  0  0  0
    6.7635    2.1388   -0.5940 H   0  0  0  0  0
    4.8259    6.8325   -0.7760 H   0  0  0  0  0
    7.7056    5.4734    1.0970 H   0  0  0  0  0
    8.4450    6.7420    2.0323 H   0  0  0  0  0
    7.7059    7.1378    0.4721 H   0  0  0  0  0
    5.4175    8.4645    3.2161 H   0  0  0  0  0
    6.3756    8.9722    1.8062 H   0  0  0  0  0
    7.1659    8.3927    3.2891 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 37  1  0  0  0
 20 21  1  0  0  0
 20 23  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>
Carabersat

>  <PubChem CID>
193943

>  <Formula>
C20H20FNO4

>  <Molecular Weight>
357.381000

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

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C20H20FNO4/c1-11(23)13-6-9-16-15(10-13)17(18(24)20(2,3)26-16)22-19(25)12-4-7-14(21)8-5-12/h4-10,17-18,24H,1-3H3,(H,22,25)/t17-,18+/m0/s1

>  <InChI Key>
RCLXAPJEFHPYEG-ZWKOTPCHSA-N

