Mrv1718010271711062D          

 31 34  0  0  0  0            999 V2000
   -4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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    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    4.5375    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
   -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
   -2.8579    6.6000    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
   -3.5724    7.0125    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
   -3.5724    5.3625    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
   -2.8579    5.7750    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
   -3.5724    7.8375    0.0000 O   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
   -3.5724    4.5375    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
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 12 11  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  5  2  0  0  0  0
 19  6  2  0  0  0  0
 19 18  1  0  0  0  0
 20  7  1  0  0  0  0
 21 10  1  0  0  0  0
 22  8  2  0  0  0  0
 23 13  1  0  0  0  0
 23 21  2  0  0  0  0
 24 18  1  0  0  0  0
 24 20  2  0  0  0  0
 24 22  1  0  0  0  0
 25 11  1  0  0  0  0
 25 14  1  0  0  0  0
 26 19  1  0  0  0  0
 26 20  1  0  0  0  0
 27 16  1  0  0  0  0
 28 17  1  0  0  0  0
 29  1  1  0  0  0  0
 29 21  1  0  0  0  0
 30 12  1  0  0  0  0
 30 23  1  0  0  0  0
 31 15  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00117

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OCCNCC(O)COC2=CC=CC3=C2C2=CC=CC=C2N3)C=C(O)C=C1

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

> <INCHI_KEY>
PVUVZUBTCLBJMT-UHFFFAOYSA-N

> <FORMULA>
C24H26N2O5

> <MOLECULAR_WEIGHT>
422.4736

> <EXACT_MASS>
422.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.06922700564992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.8886312193633774

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.030461345973233

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.955071016042934

> <JCHEM_PKA_STRONGEST_BASIC>
8.701452918001957

> <JCHEM_POLAR_SURFACE_AREA>
95.97

> <JCHEM_REFRACTIVITY>
117.61860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00117

> <NAME>
5'-Hydroxyphenylcarvedilol

$$$$