
 Fla 797

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.2812    0.8656    4.6913 C   0  0  0  0  0
    1.1419    1.3382    3.7974 C   0  0  0  0  0
    1.3839    1.1146    2.3663 N   0  0  0  0  0
    0.1905    1.4699    1.5834 C   0  0  0  0  0
    0.7333    1.7447    0.1982 C   0  0  0  0  0
    2.0055    2.5096    0.4998 C   0  0  0  0  0
    2.5199    1.9019    1.8135 C   0  0  0  0  0
    3.7697    1.0189    1.5851 C   0  0  0  0  0
    3.5128   -0.1316    0.7393 N   0  0  0  0  0
    4.0049   -0.2438   -0.5413 C   0  0  0  0  0
    4.7213    0.6019   -1.0667 O   0  0  0  0  0
    3.6155   -1.4741   -1.2852 C   0  0  0  0  0
    3.1176   -1.3637   -2.6003 C   0  0  0  0  0
    2.8550   -2.5267   -3.3369 C   0  0  0  0  0
    3.0439   -3.7871   -2.7661 C   0  0  0  0  0
    3.4923   -3.8926   -1.4520 C   0  0  0  0  0
    3.7791   -2.7439   -0.7068 C   0  0  0  0  0
    4.2271   -2.8605    0.5850 O   0  0  0  0  0
    3.7179   -5.6211   -0.7041 Br  0  0  0  0  0
    2.9137   -0.1028   -3.0979 O   0  0  0  0  0
    2.0097    0.0327   -4.1863 C   0  0  0  0  0
    1.9868    0.9478    5.7431 H   0  0  0  0  0
    3.1807    1.4736    4.5564 H   0  0  0  0  0
    2.5319   -0.1815    4.4942 H   0  0  0  0  0
    0.9401    2.3977    4.0018 H   0  0  0  0  0
    0.2439    0.7804    4.0922 H   0  0  0  0  0
   -0.2947    2.3754    1.9706 H   0  0  0  0  0
   -0.5419    0.6571    1.5775 H   0  0  0  0  0
    0.9588    0.8087   -0.3257 H   0  0  0  0  0
    0.0389    2.3241   -0.4170 H   0  0  0  0  0
    2.7192    2.4654   -0.3276 H   0  0  0  0  0
    1.7560    3.5659    0.6642 H   0  0  0  0  0
    2.8012    2.7281    2.4796 H   0  0  0  0  0
    4.1333    0.6205    2.5382 H   0  0  0  0  0
    4.5759    1.6248    1.1587 H   0  0  0  0  0
    2.9286   -0.8661    1.1179 H   0  0  0  0  0
    2.5145   -2.4813   -4.3667 H   0  0  0  0  0
    2.8378   -4.6768   -3.3571 H   0  0  0  0  0
    4.3502   -3.8078    0.7788 H   0  0  0  0  0
    1.8018    1.0990   -4.3180 H   0  0  0  0  0
    1.0571   -0.4682   -3.9804 H   0  0  0  0  0
    2.4562   -0.3366   -5.1149 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 15  2  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 18 39  1  0  0  0
 20 21  1  0  0  0
 21 40  1  0  0  0
 21 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
Fla 797

>  <PubChem CID>
94688

>  <Formula>
C15H21BrN2O3

>  <Molecular Weight>
357.248000

>  <IUPAC Name>
3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2O)Br)OC

>  <Isomeric SMILES>
CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2O)Br)OC

>  <InChI Std. ID>
InChI=1S/C15H21BrN2O3/c1-3-18-8-4-5-10(18)9-17-15(20)13-12(21-2)7-6-11(16)14(13)19/h6-7,10,19H,3-5,8-9H2,1-2H3,(H,17,20)/t10-/m0/s1

>  <InChI Key>
PWEZBNRZEHPIIQ-JTQLQIEISA-N

