983
  Mrv1909 01132023352D          

 24 25  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
  1 10  1  0  0  0  0
  2 23  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
M  END
> <DATABASE_ID>
DBMET02956

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(NC=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O4/c1-12(8-13-2-5-15(22)6-3-13)19-10-18(24)14-4-7-17(23)16(9-14)20-11-21/h2-7,9,11-12,18-19,22-24H,8,10H2,1H3,(H,20,21)

> <INCHI_KEY>
AGNKCOPRTTVLOZ-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O4

> <MOLECULAR_WEIGHT>
330.384

> <EXACT_MASS>
330.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001833857255518

> <JCHEM_AVERAGE_POLARIZABILITY>
34.325018275019694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.8827575778060607

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.423497886848816

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.593195051881978

> <JCHEM_PKA_STRONGEST_BASIC>
9.644398775925403

> <JCHEM_POLAR_SURFACE_AREA>
101.82

> <JCHEM_REFRACTIVITY>
93.38920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 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>
DBMET02956

> <NAME>
O-demethylated formoterol (M1)

$$$$