
 clenbuterol

 35 35  0  0  0  0  0  0  0  0999 V2000
    1.7366   -0.5599    0.6567 C   0  0  0  0  0
    3.1892   -0.2304    0.2585 C   0  0  0  0  0
    4.1314   -0.8666    1.2959 C   0  0  0  0  0
    3.4565   -0.8307   -1.1315 C   0  0  0  0  0
    3.2896    1.2454    0.2394 N   0  0  0  0  0
    4.6370    1.7815   -0.0378 C   0  0  0  0  0
    4.5882    3.3294   -0.0838 C   0  0  0  0  0
    5.9535    3.9180   -0.3631 C   0  0  0  0  0
    6.8356    4.1641    0.6987 C   0  0  0  0  0
    8.1218    4.6628    0.4583 C   0  0  0  0  0
    8.5587    4.9642   -0.8438 C   0  0  0  0  0
    7.6813    4.6720   -1.9035 C   0  0  0  0  0
    6.3947    4.1723   -1.6685 C   0  0  0  0  0
    8.1625    4.9438   -3.5445 Cl  0  0  0  0  0
    9.9041    5.3261   -1.0904 N   0  0  0  0  0
    9.1589    4.9176    1.8212 Cl  0  0  0  0  0
    3.6509    3.7401   -1.0814 O   0  0  0  0  0
    1.0200   -0.1352   -0.0560 H   0  0  0  0  0
    1.4939   -0.1664    1.6507 H   0  0  0  0  0
    1.5712   -1.6429    0.6841 H   0  0  0  0  0
    3.9975   -0.4143    2.2849 H   0  0  0  0  0
    5.1836   -0.7591    1.0134 H   0  0  0  0  0
    3.9353   -1.9402    1.3958 H   0  0  0  0  0
    2.8189   -0.3684   -1.8937 H   0  0  0  0  0
    3.2483   -1.9068   -1.1379 H   0  0  0  0  0
    4.4990   -0.7054   -1.4412 H   0  0  0  0  0
    2.9776    1.6031    1.1452 H   0  0  0  0  0
    4.9847    1.4172   -1.0102 H   0  0  0  0  0
    5.3516    1.4664    0.7295 H   0  0  0  0  0
    4.2170    3.7223    0.8712 H   0  0  0  0  0
    6.5271    3.9560    1.7214 H   0  0  0  0  0
    5.7324    3.9737   -2.5099 H   0  0  0  0  0
   10.0263    5.8075   -1.9796 H   0  0  0  0  0
   10.3375    5.8059   -0.3062 H   0  0  0  0  0
    2.9406    3.0676   -1.0418 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 32  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 17 35  1  0  0  0
M  END

>  <Chemical Name>
clenbuterol

>  <PubChem CID>
2783

>  <Formula>
C12H18Cl2N2O

>  <Molecular Weight>
277.189000

>  <IUPAC Name>
1-(4-amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethanol

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O

>  <Isomeric SMILES>
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O

>  <InChI Std. ID>
InChI=1S/C12H18Cl2N2O/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7/h4-5,10,16-17H,6,15H2,1-3H3

>  <InChI Key>
STJMRWALKKWQGH-UHFFFAOYSA-N

