Mrv1718010271711062D          

 31 34  0  0  0  0            999 V2000
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0248   -6.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8452   -6.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    9.6892   -5.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3302   -5.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    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
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741   -4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9946   -5.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3302   -4.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  4  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 11 10  2  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 10  1  0  0  0  0
 20  8  2  0  0  0  0
 21  9  2  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
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 23 22  2  0  0  0  0
 24 19  2  0  0  0  0
 24 23  1  0  0  0  0
 25 12  1  0  0  0  0
 25 14  1  0  0  0  0
 26 18  1  0  0  0  0
 26 24  1  0  0  0  0
 27 16  1  0  0  0  0
 28 19  1  0  0  0  0
 29  1  1  0  0  0  0
 29 20  1  0  0  0  0
 30 13  1  0  0  0  0
 30 21  1  0  0  0  0
 31 15  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00119

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC=C1OCCNCC(O)COC1=C2C(NC3=CC=CC=C23)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N2O5/c1-29-20-8-4-5-9-21(20)30-13-12-25-14-16(27)15-31-22-11-10-19(28)24-23(22)17-6-2-3-7-18(17)26-24/h2-11,16,25-28H,12-15H2,1H3

> <INCHI_KEY>
UQJJKVKQRTUYJW-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.4736

> <EXACT_MASS>
422.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.080289319904466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
2.7002671789378816

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.073588766880977

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.272379251133806

> <JCHEM_PKA_STRONGEST_BASIC>
8.589856956214057

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
117.61860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-hydroxy-3-{[2-(2-methoxyphenoxy)ethyl]amino}propoxy)-9H-carbazol-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00119

> <NAME>
1-Hydroxyphenylcarvedilol

> <UNII>
Q4Y7S5VUK5

$$$$