Mrv1718010271711062D          

 29 32  0  0  0  0            999 V2000
    4.3090    8.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1295    8.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9734    7.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    7.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    6.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    6.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144    5.9145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  2  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 13 12  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  2  0  0  0  0
 18  7  2  0  0  0  0
 18 17  1  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 21 10  2  0  0  0  0
 21 20  1  0  0  0  0
 22 11  2  0  0  0  0
 23 17  1  0  0  0  0
 23 19  2  0  0  0  0
 23 22  1  0  0  0  0
 24 12  1  0  0  0  0
 24 14  1  0  0  0  0
 25 18  1  0  0  0  0
 25 19  1  0  0  0  0
 26 16  1  0  0  0  0
 27 20  1  0  0  0  0
 28 13  1  0  0  0  0
 28 21  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00118

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CNCCOC1=CC=CC=C1O)COC1=CC=CC2=C1C1=CC=CC=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O4/c26-16(14-24-12-13-28-21-10-4-3-9-20(21)27)15-29-22-11-5-8-19-23(22)17-6-1-2-7-18(17)25-19/h1-11,16,24-27H,12-15H2

> <INCHI_KEY>
XAUKPPPYYOKVQJ-UHFFFAOYSA-N

> <FORMULA>
C23H24N2O4

> <MOLECULAR_WEIGHT>
392.4477

> <EXACT_MASS>
392.173607266

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
43.331734356996535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.0437683685932067

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.03046655178435

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.985158574276662

> <JCHEM_PKA_STRONGEST_BASIC>
8.716802569547852

> <JCHEM_POLAR_SURFACE_AREA>
86.74000000000001

> <JCHEM_REFRACTIVITY>
111.15540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-{[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino}ethoxy)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00118

> <NAME>
O-Desmethylcarvedilol

> <UNII>
W0HIU4LI95

$$$$