
 17994-17-1

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.8399   -0.2182    1.0537 C   0  0  0  0  0
    3.3302   -0.2687    0.8919 C   0  0  0  0  0
    3.9936   -1.2903    1.0295 O   0  0  0  0  0
    3.9504    0.9603    0.5673 N   0  0  0  0  0
    3.3121    2.1779    0.3822 C   0  0  0  0  0
    4.2339    3.1580    0.0824 C   0  0  0  0  0
    5.5114    2.5286    0.0782 C   0  0  0  0  0
    5.3214    1.1734    0.3762 C   0  0  0  0  0
    6.4153    0.2853    0.4410 C   0  0  0  0  0
    7.7032    0.7773    0.2042 C   0  0  0  0  0
    7.8938    2.1182   -0.0881 C   0  0  0  0  0
    6.8200    3.0029   -0.1556 C   0  0  0  0  0
    9.1410    2.6221   -0.3214 O   0  0  0  0  0
    3.9373    4.6020   -0.1857 C   0  0  0  0  0
    4.0129    5.4542    1.0867 C   0  0  0  0  0
    3.7143    6.8596    0.8094 N   0  0  0  0  0
    1.5642    0.4502    1.8737 H   0  0  0  0  0
    1.4772   -1.2206    1.3026 H   0  0  0  0  0
    1.3605    0.0883    0.1203 H   0  0  0  0  0
    2.2382    2.2664    0.4761 H   0  0  0  0  0
    6.2782   -0.7682    0.6695 H   0  0  0  0  0
    8.5410    0.0883    0.2551 H   0  0  0  0  0
    6.9985    4.0477   -0.3891 H   0  0  0  0  0
    9.7833    1.8970   -0.2506 H   0  0  0  0  0
    2.9368    4.6880   -0.6296 H   0  0  0  0  0
    4.6410    4.9857   -0.9352 H   0  0  0  0  0
    5.0099    5.3809    1.5364 H   0  0  0  0  0
    3.2961    5.0828    1.8283 H   0  0  0  0  0
    4.4196    7.2386    0.1776 H   0  0  0  0  0
    3.7965    7.3942    1.6740 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 23  1  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 14 26  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 15 28  1  0  0  0
 16 29  1  0  0  0
 16 30  1  0  0  0
M  END

>  <Chemical Name>
17994-17-1

>  <PubChem CID>
260803

>  <Formula>
C12H14N2O2

>  <Molecular Weight>
218.256000

>  <IUPAC Name>
1-[3-(2-aminoethyl)-5-hydroxyindol-1-yl]ethanone

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)N1C=C(C2=C1C=CC(=C2)O)CCN

>  <Isomeric SMILES>
CC(=O)N1C=C(C2=C1C=CC(=C2)O)CCN

>  <InChI Std. ID>
InChI=1S/C12H14N2O2/c1-8(15)14-7-9(4-5-13)11-6-10(16)2-3-12(11)14/h2-3,6-7,16H,4-5,13H2,1H3

>  <InChI Key>
AZRQSPSPOGVDRQ-UHFFFAOYSA-N

