
 fenoldopam

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.1203   -1.6532   -0.3953 C   0  0  0  0  0
    2.0553   -0.9007   -1.3462 C   0  0  0  0  0
    2.8371    0.1512   -0.6991 N   0  0  0  0  0
    2.0334    1.2831   -0.2188 C   0  0  0  0  0
    0.9664    1.0543    0.8965 C   0  0  0  0  0
   -0.2741    0.3244    0.3647 C   0  0  0  0  0
   -1.5217    0.9724    0.4962 C   0  0  0  0  0
   -2.6827    0.3615    0.0549 C   0  0  0  0  0
   -2.6393   -0.8932   -0.5299 C   0  0  0  0  0
   -1.4180   -1.5576   -0.6819 C   0  0  0  0  0
   -0.2163   -0.9611   -0.2349 C   0  0  0  0  0
   -1.4556   -3.1129   -1.4500 Cl  0  0  0  0  0
   -3.8340   -1.4299   -0.9444 O   0  0  0  0  0
   -3.8743    1.0107    0.2029 O   0  0  0  0  0
    1.4314    0.5472    2.2660 C   0  0  0  0  0
    2.7221    0.0550    2.5105 C   0  0  0  0  0
    3.1009   -0.3779    3.7853 C   0  0  0  0  0
    2.1977   -0.3127    4.8358 C   0  0  0  0  0
    0.9166    0.1805    4.6341 C   0  0  0  0  0
    0.5399    0.6086    3.3576 C   0  0  0  0  0
    2.6109   -0.7424    6.0615 O   0  0  0  0  0
    1.5802   -1.8062    0.5875 H   0  0  0  0  0
    1.0005   -2.6659   -0.7908 H   0  0  0  0  0
    2.7803   -1.6259   -1.7358 H   0  0  0  0  0
    1.5161   -0.5063   -2.2165 H   0  0  0  0  0
    3.5230    0.5042   -1.3676 H   0  0  0  0  0
    1.5510    1.7596   -1.0832 H   0  0  0  0  0
    2.7495    2.0218    0.1651 H   0  0  0  0  0
    0.6430    2.0856    1.1152 H   0  0  0  0  0
   -1.5947    1.9574    0.9521 H   0  0  0  0  0
   -3.6265   -2.3083   -1.3191 H   0  0  0  0  0
   -4.5400    0.3976   -0.1697 H   0  0  0  0  0
    3.4610   -0.0115    1.7173 H   0  0  0  0  0
    4.1021   -0.7645    3.9528 H   0  0  0  0  0
    0.2003    0.2427    5.4467 H   0  0  0  0  0
   -0.4674    0.9978    3.2221 H   0  0  0  0  0
    1.8744   -0.6423    6.6863 H   0  0  0  0  0
  1  2  1  0  0  0
  1 11  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  5 29  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 13 31  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
M  END

>  <Chemical Name>
fenoldopam

>  <PubChem CID>
3341

>  <Formula>
C16H16ClNO3

>  <Molecular Weight>
305.758000

>  <IUPAC Name>
9-chloro-5-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O

>  <Isomeric SMILES>
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2

>  <InChI Key>
TVURRHSHRRELCG-UHFFFAOYSA-N

