
 FENOLDOPAM MESYLATE

 46 47  0  0  0  0  0  0  0  0999 V2000
    5.3038   -2.0427    0.2277 C   0  0  0  0  0
    5.5828   -0.4201   -0.4433 S   0  0  0  0  0
    6.9390   -0.0151   -0.1590 O   0  0  0  0  0
    5.0101   -0.3467   -1.7691 O   0  0  0  0  0
    4.5895    0.3854    0.5407 O   0  0  0  0  0
    0.5739   -1.3188   -0.5729 C   0  0  0  0  0
    1.4557   -0.4625   -1.4825 C   0  0  0  0  0
    2.1952    0.6105   -0.7945 N   0  0  0  0  0
    1.2934    1.6777   -0.3120 C   0  0  0  0  0
    0.1876    1.3916    0.7503 C   0  0  0  0  0
   -0.9726    0.5253    0.2505 C   0  0  0  0  0
   -2.2784    1.0318    0.4471 C   0  0  0  0  0
   -3.3895    0.3104    0.0469 C   0  0  0  0  0
   -3.2426   -0.9261   -0.5557 C   0  0  0  0  0
   -1.9662   -1.4580   -0.7650 C   0  0  0  0  0
   -0.8093   -0.7429   -0.3655 C   0  0  0  0  0
   -1.8822   -3.0103   -1.5382 Cl  0  0  0  0  0
   -4.3923   -1.5804   -0.9251 O   0  0  0  0  0
   -4.6329    0.8329    0.2550 O   0  0  0  0  0
    0.6271    1.0447    2.1734 C   0  0  0  0  0
    1.7269    0.2310    2.4684 C   0  0  0  0  0
    2.0823   -0.0574    3.7896 C   0  0  0  0  0
    1.3356    0.4622    4.8357 C   0  0  0  0  0
    0.2340    1.2666    4.5823 C   0  0  0  0  0
   -0.1167    1.5522    3.2591 C   0  0  0  0  0
    1.7179    0.1540    6.1067 O   0  0  0  0  0
    4.2445   -2.2876    0.1281 H   0  0  0  0  0
    5.6063   -2.0470    1.2767 H   0  0  0  0  0
    5.9079   -2.7530   -0.3398 H   0  0  0  0  0
    3.7026    0.4777    0.1026 H   0  0  0  0  0
    1.0446   -1.5045    0.3968 H   0  0  0  0  0
    0.5264   -2.3104   -1.0316 H   0  0  0  0  0
    2.2177   -1.1233   -1.9138 H   0  0  0  0  0
    0.8869   -0.0592   -2.3300 H   0  0  0  0  0
    2.7719    1.0428   -1.5347 H   0  0  0  0  0
    0.8145    2.1324   -1.1907 H   0  0  0  0  0
    1.9488    2.4549    0.1032 H   0  0  0  0  0
   -0.2398    2.4031    0.8589 H   0  0  0  0  0
   -2.4380    1.9978    0.9216 H   0  0  0  0  0
   -4.1141   -2.4304   -1.3185 H   0  0  0  0  0
   -5.2497    0.1572   -0.0927 H   0  0  0  0  0
    2.3299   -0.2052    1.6838 H   0  0  0  0  0
    2.9425   -0.6874    3.9978 H   0  0  0  0  0
   -0.3626    1.6775    5.3902 H   0  0  0  0  0
   -0.9860    2.1825    3.0813 H   0  0  0  0  0
    1.1160    0.5976    6.7261 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 16  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 10 38  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 19  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 44  1  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
FENOLDOPAM MESYLATE

>  <PubChem CID>
49659

>  <Formula>
C17H20ClNO6S

>  <Molecular Weight>
401.858000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C16H16ClNO3.CH4O3S/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;1-5(2,3)4/h1-4,7,13,18-21H,5-6,8H2;1H3,(H,2,3,4)

>  <InChI Key>
CVKUMNRCIJMVAR-UHFFFAOYSA-N

