983
  Mrv1909 01142000242D          

 29 30  0  0  1  0            999 V2000
    5.6660    1.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -4.3807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    3.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    3.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660    0.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    3.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9514   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225    3.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3804   -3.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2370    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0949   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3790    2.6316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6644    2.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9664    3.3463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7916    1.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 23  1  0  0  0  0
  2 25  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  2  0  0  0  0
 18 22  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 26  2  0  0  0  0
  3 26  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02963

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(OS(O)(=O)=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O7S/c1-13(9-14-3-6-16(27-2)7-4-14)20-11-18(23)15-5-8-19(28-29(24,25)26)17(10-15)21-12-22/h3-8,10,12-13,18,20,23H,9,11H2,1-2H3,(H,21,22)(H,24,25,26)

> <INCHI_KEY>
SYCKLDLMANMYDY-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O7S

> <MOLECULAR_WEIGHT>
424.47

> <EXACT_MASS>
424.130422295

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002249688153170837

> <JCHEM_AVERAGE_POLARIZABILITY>
41.898613453006284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-formamido-4-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
1.0150092623237712

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.161372831656823

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1522625619838616

> <JCHEM_PKA_STRONGEST_BASIC>
9.647046762453714

> <JCHEM_POLAR_SURFACE_AREA>
134.18999999999997

> <JCHEM_REFRACTIVITY>
107.8633

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02963

> <NAME>
Formoterol sulfate conjugate

$$$$