
 ritodrine

 42 43  0  0  0  0  0  0  0  0999 V2000
    1.1857   -0.0978    0.5875 C   0  0  0  0  0
    2.5974   -0.0442    0.0008 C   0  0  0  0  0
    2.6562   -0.6623   -1.4409 C   0  0  0  0  0
    1.9089    0.1100   -2.5206 C   0  0  0  0  0
    2.5546    1.0756   -3.3144 C   0  0  0  0  0
    1.8537    1.7956   -4.2838 C   0  0  0  0  0
    0.5005    1.5580   -4.4707 C   0  0  0  0  0
   -0.1657    0.6079   -3.7046 C   0  0  0  0  0
    0.5389   -0.1147   -2.7353 C   0  0  0  0  0
   -0.1456    2.2826   -5.4283 O   0  0  0  0  0
    4.0386   -0.7807   -1.8134 O   0  0  0  0  0
    3.1798    1.3169   -0.0301 N   0  0  0  0  0
    3.3096    1.9566    1.2840 C   0  0  0  0  0
    3.8780    3.3844    1.1594 C   0  0  0  0  0
    2.9541    4.3299    0.4222 C   0  0  0  0  0
    1.9387    5.0141    1.1043 C   0  0  0  0  0
    1.0523    5.8373    0.4070 C   0  0  0  0  0
    1.1714    5.9693   -0.9713 C   0  0  0  0  0
    2.1746    5.3038   -1.6666 C   0  0  0  0  0
    3.0690    4.4918   -0.9675 C   0  0  0  0  0
    0.2708    6.7652   -1.6155 O   0  0  0  0  0
    1.1977    0.1035    1.6638 H   0  0  0  0  0
    0.7513   -1.0949    0.4577 H   0  0  0  0  0
    0.5179    0.6313    0.1182 H   0  0  0  0  0
    3.2524   -0.6614    0.6309 H   0  0  0  0  0
    2.2664   -1.6872   -1.4127 H   0  0  0  0  0
    3.6168    1.2705   -3.1874 H   0  0  0  0  0
    2.3679    2.5317   -4.8943 H   0  0  0  0  0
   -1.2245    0.4157   -3.8445 H   0  0  0  0  0
    0.0060   -0.8576   -2.1454 H   0  0  0  0  0
   -1.0624    1.9677   -5.4861 H   0  0  0  0  0
    4.4748   -0.0313   -1.3660 H   0  0  0  0  0
    2.5687    1.9037   -0.6079 H   0  0  0  0  0
    3.9885    1.3648    1.9084 H   0  0  0  0  0
    2.3415    2.0102    1.7932 H   0  0  0  0  0
    4.8566    3.3613    0.6629 H   0  0  0  0  0
    4.0644    3.7834    2.1648 H   0  0  0  0  0
    1.8263    4.9074    2.1805 H   0  0  0  0  0
    0.2651    6.3670    0.9357 H   0  0  0  0  0
    2.2727    5.3964   -2.7435 H   0  0  0  0  0
    3.8469    3.9641   -1.5161 H   0  0  0  0  0
    0.4505    6.7193   -2.5692 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 29  1  0  0  0
  9 30  1  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
ritodrine

>  <PubChem CID>
33572

>  <Formula>
C17H21NO3

>  <Molecular Weight>
287.359000

>  <IUPAC Name>
4-[2-[[(1R,2S)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C(C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O

>  <Isomeric SMILES>
C[C@@H]([C@@H](C1=CC=C(C=C1)O)O)NCCC2=CC=C(C=C2)O

>  <InChI Std. ID>
InChI=1S/C17H21NO3/c1-12(17(21)14-4-8-16(20)9-5-14)18-11-10-13-2-6-15(19)7-3-13/h2-9,12,17-21H,10-11H2,1H3/t12-,17-/m0/s1

>  <InChI Key>
IOVGROKTTNBUGK-SJCJKPOMSA-N

