960
  Mrv1909 03092116392D          

 19 20  0  0  1  0            999 V2000
    4.5080   -0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -2.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03288

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N(O)CC(O)COC1=CC=CC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O3/c1-10(2)16(18)8-11(17)9-19-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15,17-18H,8-9H2,1-2H3

> <INCHI_KEY>
OYMQPTQZROCVGR-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O3

> <MOLECULAR_WEIGHT>
264.325

> <EXACT_MASS>
264.147392512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
6.913534385167974e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
29.018162487252937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[N-hydroxy-N-(propan-2-yl)amino]-3-(1H-indol-4-yloxy)propan-2-ol

> <JCHEM_LOGP>
1.3111334076666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.309727618939277

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.975570202377538

> <JCHEM_PKA_STRONGEST_BASIC>
2.8404258740471047

> <JCHEM_POLAR_SURFACE_AREA>
68.72

> <JCHEM_REFRACTIVITY>
73.2266

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03288

> <NAME>
Pindolol Sulfate

$$$$