
 Dobutamine hydrochloride

 47 47  0  0  0  0  0  0  0  0999 V2000
    0.8039    0.5263   -0.3663 C   0  0  0  0  0
    2.2379    0.2940   -0.8696 C   0  0  0  0  0
    2.2525   -0.7105   -2.0527 C   0  0  0  0  0
    1.5490   -0.1932   -3.3223 C   0  0  0  0  0
    1.6611   -1.1833   -4.4567 C   0  0  0  0  0
    2.3165   -0.8245   -5.6474 C   0  0  0  0  0
    2.4186   -1.7392   -6.7000 C   0  0  0  0  0
    1.8693   -3.0198   -6.5765 C   0  0  0  0  0
    1.2118   -3.3829   -5.3923 C   0  0  0  0  0
    1.1055   -2.4698   -4.3390 C   0  0  0  0  0
    1.9769   -3.8929   -7.5986 O   0  0  0  0  0
    2.8473    1.5939   -1.2179 N   0  0  0  0  0
    4.2794    1.5021   -1.5451 C   0  0  0  0  0
    4.8568    2.8963   -1.8250 C   0  0  0  0  0
    4.1242    3.5928   -2.9483 C   0  0  0  0  0
    4.1124    3.0442   -4.2425 C   0  0  0  0  0
    3.4227    3.6902   -5.2805 C   0  0  0  0  0
    2.7450    4.8908   -5.0275 C   0  0  0  0  0
    2.7600    5.4418   -3.7379 C   0  0  0  0  0
    3.4452    4.7974   -2.7050 C   0  0  0  0  0
    2.0823    5.5097   -6.0272 O   0  0  0  0  0
    3.4071    3.1621   -6.5222 O   0  0  0  0  0
    0.0578    0.5860    3.4026 Cl  0  0  0  0  0
    0.8181    1.1830    0.5287 H   0  0  0  0  0
    0.3324   -0.4375   -0.0795 H   0  0  0  0  0
    0.1799    1.0231   -1.1371 H   0  0  0  0  0
    2.8027   -0.1660   -0.0268 H   0  0  0  0  0
    3.3016   -0.9667   -2.3056 H   0  0  0  0  0
    1.7770   -1.6566   -1.7158 H   0  0  0  0  0
    2.0140    0.7721   -3.6190 H   0  0  0  0  0
    0.4729   -0.0099   -3.1262 H   0  0  0  0  0
    2.7476    0.1623   -5.7606 H   0  0  0  0  0
    2.9252   -1.4528   -7.6130 H   0  0  0  0  0
    0.7825   -4.3716   -5.2879 H   0  0  0  0  0
    0.5912   -2.7644   -3.4334 H   0  0  0  0  0
    1.6093   -4.7869   -7.5454 H   0  0  0  0  0
    2.7550    2.2308   -0.3909 H   0  0  0  0  0
    4.4339    0.8819   -2.4495 H   0  0  0  0  0
    4.8411    1.0426   -0.7014 H   0  0  0  0  0
    5.9326    2.8054   -2.0888 H   0  0  0  0  0
    4.7909    3.4951   -0.8901 H   0  0  0  0  0
    4.6354    2.1179   -4.4443 H   0  0  0  0  0
    2.2392    6.3692   -3.5351 H   0  0  0  0  0
    3.4435    5.2362   -1.7149 H   0  0  0  0  0
    1.6047    6.3394   -5.8840 H   0  0  0  0  0
    3.8640    2.3346   -6.7302 H   0  0  0  0  0
   -0.2828    1.9052    3.2109 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 42  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 43  1  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
M  END

>  <Chemical Name>
Dobutamine hydrochloride

>  <PubChem CID>
65324

>  <Formula>
C18H24ClNO3

>  <Molecular Weight>
337.844000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H23NO3.ClH/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;1H

>  <InChI Key>
BQKADKWNRWCIJL-UHFFFAOYSA-N

