
 Salbutamol

 38 38  0  0  0  0  0  0  0  0999 V2000
    2.4275    1.0744    2.2525 C   0  0  0  0  0
    1.8650    2.0338    1.1915 C   0  0  0  0  0
    1.5278    1.2156   -0.0712 C   0  0  0  0  0
    0.5719    2.6883    1.7057 C   0  0  0  0  0
    2.8625    3.0385    0.7697 N   0  0  0  0  0
    3.3532    3.9452    1.8290 C   0  0  0  0  0
    4.4064    4.9069    1.2212 C   0  0  0  0  0
    4.9829    5.8580    2.2471 C   0  0  0  0  0
    6.1097    5.5172    3.0135 C   0  0  0  0  0
    6.6398    6.4009    3.9673 C   0  0  0  0  0
    6.0115    7.6373    4.1508 C   0  0  0  0  0
    4.8877    7.9930    3.4094 C   0  0  0  0  0
    4.3758    7.1048    2.4622 C   0  0  0  0  0
    6.5150    8.4925    5.0922 O   0  0  0  0  0
    7.8690    6.0199    4.7491 C   0  0  0  0  0
    7.5806    5.9469    6.1397 O   0  0  0  0  0
    5.4461    4.1329    0.6127 O   0  0  0  0  0
    2.6001    1.5762    3.2100 H   0  0  0  0  0
    3.3747    0.6309    1.9258 H   0  0  0  0  0
    1.7288    0.2518    2.4434 H   0  0  0  0  0
    2.4190    0.7242   -0.4791 H   0  0  0  0  0
    1.1054    1.8495   -0.8598 H   0  0  0  0  0
    0.7923    0.4337    0.1489 H   0  0  0  0  0
    0.7278    3.2136    2.6536 H   0  0  0  0  0
   -0.2049    1.9348    1.8791 H   0  0  0  0  0
    0.1742    3.4083    0.9815 H   0  0  0  0  0
    2.4578    3.6030    0.0194 H   0  0  0  0  0
    3.8315    3.3595    2.6210 H   0  0  0  0  0
    2.5359    4.5265    2.2667 H   0  0  0  0  0
    3.9494    5.4913    0.4131 H   0  0  0  0  0
    6.5867    4.5506    2.8532 H   0  0  0  0  0
    4.3970    8.9503    3.5555 H   0  0  0  0  0
    3.4991    7.3942    1.8874 H   0  0  0  0  0
    6.0518    9.3439    5.0130 H   0  0  0  0  0
    8.6607    6.7592    4.5899 H   0  0  0  0  0
    8.2603    5.0475    4.4352 H   0  0  0  0  0
    7.0758    6.7579    6.3392 H   0  0  0  0  0
    4.9896    3.3332    0.2815 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  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 17 38  1  0  0  0
M  END

>  <Chemical Name>
Salbutamol

>  <PubChem CID>
2083

>  <Formula>
C13H21NO3

>  <Molecular Weight>
239.315000

>  <IUPAC Name>
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

>  <XlogP>
0.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

>  <InChI Key>
NDAUXUAQIAJITI-UHFFFAOYSA-N

