243
  Mrv1902 02211900152D          

 32 34  0  0  1  0            999 V2000
    5.9370    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    4.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    4.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2238    4.5376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 16  2  0  0  0  0
  4 23  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 26  2  0  0  0  0
 19 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 27  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02256

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(O)=CC=C1OCC(O)CN1CCN(CC(=O)NC2=C(C)C=CC=C2C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H33N3O5/c1-17-5-4-6-18(2)24(17)25-23(30)15-27-11-9-26(10-12-27)14-20(29)16-32-21-8-7-19(28)13-22(21)31-3/h4-8,13,20,28-29H,9-12,14-16H2,1-3H3,(H,25,30)

> <INCHI_KEY>
MDSQYUPRRYARSV-UHFFFAOYSA-N

> <FORMULA>
C24H33N3O5

> <MOLECULAR_WEIGHT>
443.544

> <EXACT_MASS>
443.242021175

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.6603167605825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-{4-[2-hydroxy-3-(4-hydroxy-2-methoxyphenoxy)propyl]piperazin-1-yl}acetamide

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
2.528895107000001

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.600099972367866

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.91575867298225

> <JCHEM_PKA_STRONGEST_BASIC>
6.761704401731628

> <JCHEM_POLAR_SURFACE_AREA>
94.50000000000001

> <JCHEM_REFRACTIVITY>
125.4413

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-lactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02256

> <NAME>
CVT-5029

$$$$