
 CID 29982233

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.7752    2.0463    2.1879 C   0  0  0  0  0
    3.0363    1.3527    1.7182 C   0  0  0  0  0
    3.1251    1.2635    0.2245 N   0  0  0  0  0
    2.2300    0.8312   -0.0949 H   0  0  0  0  0
    4.2285    0.3585   -0.2623 C   0  0  0  0  0
    5.1321    1.2297   -1.1218 C   0  0  0  0  0
    4.7560    2.6587   -0.7744 C   0  0  0  0  0
    3.2550    2.5893   -0.5234 C   0  0  0  0  0
    2.4421    2.5692   -1.8444 C   0  0  0  0  0
    1.0153    2.4939   -1.6504 N   0  0  0  0  0
    0.3603    1.3775   -1.1729 C   0  0  0  0  0
    0.9822    0.3314   -0.9773 O   0  0  0  0  0
   -1.0821    1.5848   -0.7827 C   0  0  0  0  0
   -1.9745    0.4986   -0.9777 C   0  0  0  0  0
   -3.3106    0.6429   -0.6148 C   0  0  0  0  0
   -3.7612    1.8528   -0.1005 C   0  0  0  0  0
   -2.8729    2.9270    0.0754 C   0  0  0  0  0
   -1.4889    2.8592   -0.2341 C   0  0  0  0  0
   -0.6698    3.8330   -0.0429 O   0  0  0  0  0
   -3.7657    4.7063    0.8559 I   0  0  0  0  0
   -1.4669   -0.6557   -1.5220 O   0  0  0  0  0
   -2.3919   -1.6007   -2.0387 C   0  0  0  0  0
    1.7113    1.9908    3.2807 H   0  0  0  0  0
    0.8796    1.5698    1.7795 H   0  0  0  0  0
    1.7644    3.1077    1.9214 H   0  0  0  0  0
    3.0397    0.3239    2.0941 H   0  0  0  0  0
    3.9360    1.8645    2.0783 H   0  0  0  0  0
    4.7615   -0.0511    0.6003 H   0  0  0  0  0
    3.7723   -0.4545   -0.8344 H   0  0  0  0  0
    4.9499    1.0291   -2.1843 H   0  0  0  0  0
    6.1912    1.0268   -0.9341 H   0  0  0  0  0
    5.0270    3.3633   -1.5661 H   0  0  0  0  0
    5.2764    2.9663    0.1406 H   0  0  0  0  0
    2.9157    3.4060    0.1191 H   0  0  0  0  0
    2.7313    1.7219   -2.4754 H   0  0  0  0  0
    2.6350    3.4880   -2.4078 H   0  0  0  0  0
    0.4981    3.3560   -1.4040 H   0  0  0  0  0
   -4.0284   -0.1626   -0.7189 H   0  0  0  0  0
   -4.8101    1.9550    0.1637 H   0  0  0  0  0
   -3.0839   -1.1376   -2.7508 H   0  0  0  0  0
   -2.9321   -2.1028   -1.2297 H   0  0  0  0  0
   -1.8221   -2.3633   -2.5792 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  5  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 21  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 21 22  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  CHG  2   3   1  19  -1
M  END

>  <Chemical Name>
CID 29982233

>  <PubChem CID>
29982233

>  <Formula>
C15H21IN2O3

>  <Molecular Weight>
404.248000

>  <IUPAC Name>
2-[[(2S)-1-ethylpyrrolidin-1-ium-2-yl]methylcarbamoyl]-6-iodo-3-methoxyphenolate

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC[NH+]1CCCC1CNC(=O)C2=C(C=CC(=C2[O-])I)OC

>  <Isomeric SMILES>
CC[NH+]1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2[O-])I)OC

>  <InChI Std. ID>
InChI=1S/C15H21IN2O3/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>
CANPFCFJURGKAX-JTQLQIEISA-N

