
 CHEMBL303334

 42 43  0  0  0  0  0  0  0  0999 V2000
   -1.5648    6.0378    1.6144 C   0  0  0  0  0
   -0.4038    5.1076    1.9564 C   0  0  0  0  0
   -0.3907    3.8734    1.1448 N   0  0  0  0  0
   -0.0617    4.1313   -0.2672 C   0  0  0  0  0
    1.4570    4.1330   -0.3717 C   0  0  0  0  0
    1.9558    3.4783    0.9087 C   0  0  0  0  0
    0.6985    2.9647    1.6131 C   0  0  0  0  0
    0.4357    1.4839    1.2404 C   0  0  0  0  0
   -0.7832    0.9553    1.8213 N   0  0  0  0  0
   -0.8282    0.4139    3.0819 C   0  0  0  0  0
    0.1789    0.3128    3.7830 O   0  0  0  0  0
   -2.1415   -0.0977    3.6041 C   0  0  0  0  0
   -2.1248   -0.8174    4.8246 C   0  0  0  0  0
   -3.3041   -1.3510    5.3547 C   0  0  0  0  0
   -4.5108   -1.1943    4.6800 C   0  0  0  0  0
   -4.5464   -0.5001    3.4684 C   0  0  0  0  0
   -3.3784    0.0823    2.9369 C   0  0  0  0  0
   -3.3953    0.7220    1.7179 O   0  0  0  0  0
   -4.1535    1.9353    1.7053 C   0  0  0  0  0
   -6.2217   -0.4842    2.5679 Br  0  0  0  0  0
   -3.3174   -2.3372    6.9784 Br  0  0  0  0  0
   -0.9661   -1.0459    5.5296 O   0  0  0  0  0
   -1.6119    6.8527    2.3429 H   0  0  0  0  0
   -2.5200    5.5060    1.6406 H   0  0  0  0  0
   -1.4474    6.4954    0.6263 H   0  0  0  0  0
   -0.5226    4.8307    3.0099 H   0  0  0  0  0
    0.5368    5.6656    1.8765 H   0  0  0  0  0
   -0.5020    5.0438   -0.6785 H   0  0  0  0  0
   -0.4673    3.3105   -0.8711 H   0  0  0  0  0
    1.7872    3.5796   -1.2565 H   0  0  0  0  0
    1.8460    5.1551   -0.4483 H   0  0  0  0  0
    2.6859    2.6898    0.7009 H   0  0  0  0  0
    2.4584    4.2317    1.5287 H   0  0  0  0  0
    0.8165    3.0145    2.7044 H   0  0  0  0  0
    1.2789    0.8714    1.5797 H   0  0  0  0  0
    0.3520    1.3500    0.1583 H   0  0  0  0  0
   -1.6498    1.1176    1.3235 H   0  0  0  0  0
   -5.4175   -1.6364    5.0856 H   0  0  0  0  0
   -4.4745    2.2669    2.7000 H   0  0  0  0  0
   -5.0263    1.8003    1.0567 H   0  0  0  0  0
   -3.5370    2.7183    1.2620 H   0  0  0  0  0
   -0.2167   -0.6096    5.0643 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL303334

>  <PubChem CID>
3033771

>  <Formula>
C15H20Br2N2O3

>  <Molecular Weight>
436.144000

>  <IUPAC Name>
3,5-dibromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-hydroxy-6-methoxybenzamide

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1CCCC1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)O

>  <Isomeric SMILES>
CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Br)Br)O

>  <InChI Std. ID>
InChI=1S/C15H20Br2N2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)10(16)7-11(17)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1

>  <InChI Key>
JNFBCMWINGLNPB-VIFPVBQESA-N

