
 dl-Arterenol

 23 23  0  0  0  0  0  0  0  0999 V2000
   -1.3656    0.2025   -0.1886 C   0  0  0  0  0
   -0.6809    1.4189   -0.1343 C   0  0  0  0  0
    0.7096    1.4232   -0.0629 C   0  0  0  0  0
    1.4145    0.2200   -0.0445 C   0  0  0  0  0
    0.7341   -0.9970   -0.0959 C   0  0  0  0  0
   -0.6684   -1.0179   -0.1704 C   0  0  0  0  0
   -1.4098   -2.3377   -0.2293 C   0  0  0  0  0
   -2.2179   -2.6210    1.0575 C   0  0  0  0  0
   -2.8805   -3.9328    1.0010 N   0  0  0  0  0
   -2.3023   -2.3280   -1.3522 O   0  0  0  0  0
    2.7791    0.2456    0.0234 O   0  0  0  0  0
    1.3959    2.6039   -0.0115 O   0  0  0  0  0
   -2.4523    0.2080   -0.2506 H   0  0  0  0  0
   -1.2452    2.3457   -0.1505 H   0  0  0  0  0
    1.2871   -1.9325   -0.0790 H   0  0  0  0  0
   -0.6995   -3.1554   -0.4003 H   0  0  0  0  0
   -2.9970   -1.8597    1.1841 H   0  0  0  0  0
   -1.5670   -2.5868    1.9381 H   0  0  0  0  0
   -3.3615   -3.9883    0.0988 H   0  0  0  0  0
   -3.6085   -3.9696    1.7122 H   0  0  0  0  0
   -1.8167   -1.9177   -2.0888 H   0  0  0  0  0
    3.1171   -0.6620    0.0348 H   0  0  0  0  0
    0.7635    3.3382   -0.0244 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 13  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5 15  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  8  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
 12 23  1  0  0  0
M  END

>  <Chemical Name>
dl-Arterenol

>  <PubChem CID>
951

>  <Formula>
C8H11NO3

>  <Molecular Weight>
169.180000

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

>  <XlogP>
-1.200

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC(=C(C=C1C(CN)O)O)O

>  <Isomeric SMILES>
C1=CC(=C(C=C1C(CN)O)O)O

>  <InChI Std. ID>
InChI=1S/C8H11NO3/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3,8,10-12H,4,9H2

>  <InChI Key>
SFLSHLFXELFNJZ-UHFFFAOYSA-N

