
 CHEMBL3085403

 45 45  0  0  0  0  0  0  0  0999 V2000
    2.7056    3.7230    1.1046 C   0  0  0  0  0
    1.3221    3.2146    0.6992 C   0  0  0  0  0
    1.0880    1.8424    1.1860 N   0  0  0  0  0
   -0.3172    1.4266    1.0175 C   0  0  0  0  0
   -0.2693   -0.0751    0.7969 C   0  0  0  0  0
    0.9116   -0.1555   -0.1387 C   0  0  0  0  0
    1.9101    0.7954    0.5321 C   0  0  0  0  0
    2.7480    0.1128    1.6316 C   0  0  0  0  0
    3.5390   -0.9898    1.1013 N   0  0  0  0  0
    3.4623   -2.2571    1.6186 C   0  0  0  0  0
    2.7098   -2.4671    2.5604 O   0  0  0  0  0
    4.3230   -3.4012    1.1173 C   0  0  0  0  0
    4.8582   -3.4376   -0.2074 C   0  0  0  0  0
    5.6830   -4.5293   -0.5947 C   0  0  0  0  0
    5.9482   -5.5628    0.3041 C   0  0  0  0  0
    5.4063   -5.5558    1.5818 C   0  0  0  0  0
    4.5933   -4.4862    1.9987 C   0  0  0  0  0
    4.0800   -4.4779    3.2514 O   0  0  0  0  0
    5.8140   -7.0326    2.7391 Br  0  0  0  0  0
    6.2217   -4.5919   -1.8315 O   0  0  0  0  0
    4.5230   -2.4421   -1.0774 O   0  0  0  0  0
    4.7867   -2.3682   -2.4293 C   0  0  0  0  0
   -3.4985    4.2314   -0.3699 Cl  0  0  0  0  0
    2.8257    4.7746    0.7690 H   0  0  0  0  0
    3.5099    3.1184    0.6388 H   0  0  0  0  0
    2.8172    3.6852    2.2089 H   0  0  0  0  0
    1.2055    3.2674   -0.4061 H   0  0  0  0  0
    0.5750    3.8959    1.1640 H   0  0  0  0  0
   -0.7472    1.8892    0.0979 H   0  0  0  0  0
   -0.9481    1.7115    1.8861 H   0  0  0  0  0
   -1.2106   -0.5026    0.3914 H   0  0  0  0  0
   -0.0251   -0.5881    1.7518 H   0  0  0  0  0
    1.2934   -1.1755   -0.3575 H   0  0  0  0  0
    0.5963    0.3005   -1.1067 H   0  0  0  0  0
    2.6147    1.1815   -0.2386 H   0  0  0  0  0
    2.0860   -0.2117    2.4609 H   0  0  0  0  0
    3.4425    0.8673    2.0598 H   0  0  0  0  0
    4.2158   -0.7601    0.3657 H   0  0  0  0  0
    6.5765   -6.3915    0.0015 H   0  0  0  0  0
    4.2220   -5.1839    3.8937 H   0  0  0  0  0
    6.7963   -5.3222   -2.1066 H   0  0  0  0  0
    4.3356   -1.4376   -2.8300 H   0  0  0  0  0
    5.8801   -2.3214   -2.6186 H   0  0  0  0  0
    4.3243   -3.2299   -2.9562 H   0  0  0  0  0
   -2.1667    3.8938   -0.3221 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  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 21  1  0  0  0
 14 15  2  0  0  0
 14 20  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 18 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 22 42  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3085403

>  <PubChem CID>
14668322

>  <Formula>
C15H22BrClN2O4

>  <Molecular Weight>
409.705000

>  <IUPAC Name>
3-bromo-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,5-dihydroxy-6-methoxybenzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C15H21BrN2O4.ClH/c1-3-18-6-4-5-9(18)8-17-15(21)12-13(20)10(16)7-11(19)14(12)22-2;/h7,9,19-20H,3-6,8H2,1-2H3,(H,17,21);1H/t9-;/m0./s1

>  <InChI Key>
ACETUMXAYKNQPZ-FVGYRXGTSA-N

