983
  Mrv1909 01142000222D          

 27 28  0  0  1  0            999 V2000
    5.6665    1.8065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -4.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942    3.0441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665    0.1566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    3.8691    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6665   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    0.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519    1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9519   -1.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    1.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    3.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    1.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6665   -3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8085    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3809   -3.5556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954   -4.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    2.6315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6650    2.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670    3.3461    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7922    1.9168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
  3 24  1  0  0  0  0
  5 17  1  0  0  0  0
 24 27  2  0  0  0  0
M  CHG  2   5   1  26  -1
M  END
> <DATABASE_ID>
DBMET02962

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(CC(C)NCC(O)C2=CC([NH3+])=C(OS([O-])(=O)=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O6S/c1-12(9-13-3-6-15(25-2)7-4-13)20-11-17(21)14-5-8-18(16(19)10-14)26-27(22,23)24/h3-8,10,12,17,20-21H,9,11,19H2,1-2H3,(H,22,23,24)

> <INCHI_KEY>
ZFPCNGTVBSOYSL-UHFFFAOYSA-N

> <FORMULA>
C18H24N2O6S

> <MOLECULAR_WEIGHT>
396.46

> <EXACT_MASS>
396.135507675

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0017593400221705075

> <JCHEM_AVERAGE_POLARIZABILITY>
39.865167422161704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.3469326912311552

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.158380791398654

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.809461126713025

> <JCHEM_PKA_STRONGEST_BASIC>
9.749131346695105

> <JCHEM_POLAR_SURFACE_AREA>
135.56

> <JCHEM_REFRACTIVITY>
111.30030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-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>
DBMET02962

> <NAME>
Deformylated formoterol metabolite sulfate conjugate

$$$$