
 dopamine

 22 22  0  0  0  0  0  0  0  0999 V2000
   -1.3412    0.0358   -0.0844 C   0  0  0  0  0
   -0.6871    1.2705   -0.0400 C   0  0  0  0  0
    0.7049    1.3129   -0.0245 C   0  0  0  0  0
    1.4431    0.1308   -0.0525 C   0  0  0  0  0
    0.7941   -1.1033   -0.0968 C   0  0  0  0  0
   -0.6075   -1.1589   -0.1186 C   0  0  0  0  0
   -1.3177   -2.4917   -0.1473 C   0  0  0  0  0
   -1.5790   -3.0253    1.2652 C   0  0  0  0  0
   -2.2639   -4.3162    1.2225 N   0  0  0  0  0
    2.8087    0.1921   -0.0344 O   0  0  0  0  0
    1.3590    2.5126    0.0186 O   0  0  0  0  0
   -2.4283    0.0130   -0.0949 H   0  0  0  0  0
   -1.2764    2.1812   -0.0169 H   0  0  0  0  0
    1.3672   -2.0259   -0.1149 H   0  0  0  0  0
   -0.7168   -3.2103   -0.7200 H   0  0  0  0  0
   -2.2631   -2.3862   -0.6954 H   0  0  0  0  0
   -2.1878   -2.3143    1.8358 H   0  0  0  0  0
   -0.6323   -3.1465    1.8041 H   0  0  0  0  0
   -3.1783   -4.2054    0.7855 H   0  0  0  0  0
   -2.4427   -4.6316    2.1756 H   0  0  0  0  0
    3.1651   -0.7077   -0.0812 H   0  0  0  0  0
    0.7059    3.2281    0.0178 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 12  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  7 16  1  0  0  0
  8  9  1  0  0  0
  8 17  1  0  0  0
  8 18  1  0  0  0
  9 19  1  0  0  0
  9 20  1  0  0  0
 10 21  1  0  0  0
 11 22  1  0  0  0
M  END

>  <Chemical Name>
dopamine

>  <PubChem CID>
681

>  <Formula>
C8H11NO2

>  <Molecular Weight>
153.181000

>  <IUPAC Name>
4-(2-aminoethyl)benzene-1,2-diol

>  <XlogP>
-1.000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=C(C=C1CCN)O)O

>  <Isomeric SMILES>
C1=CC(=C(C=C1CCN)O)O

>  <InChI Std. ID>
InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2

>  <InChI Key>
VYFYYTLLBUKUHU-UHFFFAOYSA-N

