
 dobutamine

 45 46  0  0  0  0  0  0  0  0999 V2000
    0.1354   -0.9798    0.6577 C   0  0  0  0  0
    1.4510   -0.4638    0.0653 C   0  0  0  0  0
    1.2097    0.2704   -1.2716 C   0  0  0  0  0
    0.3389    1.5277   -1.1585 C   0  0  0  0  0
    0.1304    2.1842   -2.5029 C   0  0  0  0  0
    1.0303    3.1540   -2.9665 C   0  0  0  0  0
    0.8364    3.7587   -4.2090 C   0  0  0  0  0
   -0.2515    3.3933   -4.9914 C   0  0  0  0  0
   -1.1509    2.4258   -4.5545 C   0  0  0  0  0
   -0.9564    1.8203   -3.3111 C   0  0  0  0  0
   -0.4055    4.0133   -6.1962 O   0  0  0  0  0
    2.1799    0.4219    0.9895 N   0  0  0  0  0
    2.5803   -0.2436    2.2355 C   0  0  0  0  0
    3.4465    0.6946    3.0914 C   0  0  0  0  0
    3.8393    0.0743    4.4136 C   0  0  0  0  0
    3.3882    0.6308    5.6224 C   0  0  0  0  0
    3.7601    0.0456    6.8299 C   0  0  0  0  0
    4.5702   -1.0853    6.8461 C   0  0  0  0  0
    5.0285   -1.6459    5.6648 C   0  0  0  0  0
    4.6674   -1.0619    4.4486 C   0  0  0  0  0
    4.9256   -1.6542    8.0358 O   0  0  0  0  0
    3.3511    0.5508    8.0339 O   0  0  0  0  0
    0.3183   -1.7062    1.4560 H   0  0  0  0  0
   -0.4622   -1.4869   -0.1067 H   0  0  0  0  0
   -0.4683   -0.1685    1.0768 H   0  0  0  0  0
    2.0851   -1.3316   -0.1626 H   0  0  0  0  0
    0.7470   -0.4316   -1.9784 H   0  0  0  0  0
    2.1803    0.5374   -1.7133 H   0  0  0  0  0
    0.7932    2.2543   -0.4743 H   0  0  0  0  0
   -0.6413    1.2836   -0.7335 H   0  0  0  0  0
    1.8839    3.4468   -2.3599 H   0  0  0  0  0
    1.5313    4.5145   -4.5638 H   0  0  0  0  0
   -2.0017    2.1325   -5.1602 H   0  0  0  0  0
   -1.6610    1.0640   -2.9716 H   0  0  0  0  0
   -1.2089    3.6687   -6.6187 H   0  0  0  0  0
    3.0153    0.7719    0.5172 H   0  0  0  0  0
    3.1383   -1.1576    2.0043 H   0  0  0  0  0
    1.6962   -0.5261    2.8167 H   0  0  0  0  0
    2.9006    1.6309    3.2711 H   0  0  0  0  0
    4.3616    0.9714    2.5527 H   0  0  0  0  0
    2.7540    1.5118    5.6081 H   0  0  0  0  0
    5.6624   -2.5267    5.6890 H   0  0  0  0  0
    5.0396   -1.5019    3.5259 H   0  0  0  0  0
    4.4948   -1.0928    8.7105 H   0  0  0  0  0
    2.8101    1.3402    7.8609 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
M  END

>  <Chemical Name>
dobutamine

>  <PubChem CID>
36811

>  <Formula>
C18H23NO3

>  <Molecular Weight>
301.386000

>  <IUPAC Name>
4-[2-[4-(4-hydroxyphenyl)butan-2-ylamino]ethyl]benzene-1,2-diol

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O

>  <Isomeric SMILES>
CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O

>  <InChI Std. ID>
InChI=1S/C18H23NO3/c1-13(2-3-14-4-7-16(20)8-5-14)19-11-10-15-6-9-17(21)18(22)12-15/h4-9,12-13,19-22H,2-3,10-11H2,1H3

>  <InChI Key>
JRWZLRBJNMZMFE-UHFFFAOYSA-N

