983
  Mrv1909 01142000162D          

 23 24  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
    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
    7.0949   -4.7933    0.0000 C   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
  5 17  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
M  END
> <DATABASE_ID>
DBMET02961

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O3/c1-12(9-13-3-6-15(23-2)7-4-13)20-11-18(22)14-5-8-17(21)16(19)10-14/h3-8,10,12,18,20-22H,9,11,19H2,1-2H3

> <INCHI_KEY>
AMISPUNGCBUARA-UHFFFAOYSA-N

> <FORMULA>
C18H24N2O3

> <MOLECULAR_WEIGHT>
316.401

> <EXACT_MASS>
316.178692641

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9985198165106229

> <JCHEM_AVERAGE_POLARIZABILITY>
34.340733547144296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.6600828184926422

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.32861429194169

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.396390947399215

> <JCHEM_PKA_STRONGEST_BASIC>
9.656563068287955

> <JCHEM_POLAR_SURFACE_AREA>
87.74

> <JCHEM_REFRACTIVITY>
92.1994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-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>
DBMET02961

> <NAME>
Formoterol deformylated metabolite

> <UNII>
GJY78AX70Q

$$$$