
 CHEMBL105383

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.2310    1.5034    0.1632 C   0  0  0  0  0
   -2.3994    0.6589   -0.3242 C   0  0  0  0  0
   -2.3534   -0.6382    0.2697 O   0  0  0  0  0
   -1.2202   -1.4203   -0.1648 C   0  0  0  0  0
    0.0847   -0.6405   -0.0722 C   0  0  0  0  0
    1.3157   -1.3211   -0.0688 C   0  0  0  0  0
    2.5045   -0.6028   -0.0083 C   0  0  0  0  0
    2.4844    0.7857    0.0616 C   0  0  0  0  0
    1.2833    1.4776    0.0890 C   0  0  0  0  0
    0.0753    0.7677    0.0223 C   0  0  0  0  0
    3.6571    1.4827    0.1240 O   0  0  0  0  0
    3.7242   -1.2232   -0.0086 O   0  0  0  0  0
   -1.5108   -2.0098   -1.5773 C   0  0  0  0  0
   -0.5859   -3.0539   -2.0417 N   0  0  0  0  0
   -1.3675    1.7302    1.2278 H   0  0  0  0  0
   -1.2061    2.4489   -0.3897 H   0  0  0  0  0
   -3.3420    1.1296   -0.0259 H   0  0  0  0  0
   -2.4135    0.5807   -1.4165 H   0  0  0  0  0
   -1.1649   -2.2521    0.5489 H   0  0  0  0  0
    1.3284   -2.4068   -0.1066 H   0  0  0  0  0
    1.2917    2.5596    0.1784 H   0  0  0  0  0
    4.3506    0.7933    0.1087 H   0  0  0  0  0
    3.5720   -2.1842   -0.0008 H   0  0  0  0  0
   -1.5254   -1.2128   -2.3294 H   0  0  0  0  0
   -2.5226   -2.4333   -1.5678 H   0  0  0  0  0
    0.2937   -2.6101   -2.3085 H   0  0  0  0  0
   -0.9561   -3.4538   -2.9046 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 11 22  1  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL105383

>  <PubChem CID>
13864389

>  <Formula>
C10H13NO3

>  <Molecular Weight>
195.218000

>  <IUPAC Name>
1-(aminomethyl)-3,4-dihydro-1H-isochromene-6,7-diol

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COC(C2=CC(=C(C=C21)O)O)CN

>  <Isomeric SMILES>
C1COC(C2=CC(=C(C=C21)O)O)CN

>  <InChI Std. ID>
InChI=1S/C10H13NO3/c11-5-10-7-4-9(13)8(12)3-6(7)1-2-14-10/h3-4,10,12-13H,1-2,5,11H2

>  <InChI Key>
ICQJOAAZGCOTMT-UHFFFAOYSA-N

