960
  Mrv1909 03092116402D          

 31 33  0  0  1  0            999 V2000
    3.4957    0.8145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -0.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536    0.8145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    3.2715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391    1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3536   -0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102    1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0681   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6391   -0.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    2.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3943    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588    3.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -0.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970   -0.4229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7825    0.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2115    0.8145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4970    1.2270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2115   -0.0104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0681    1.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9259    1.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970    2.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9259   -0.4229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7825   -1.6604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4970   -1.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2115   -1.6604    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
 19 20  1  0  0  0  0
 20 30  1  1  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  6  0  0  0
 24 22  1  0  0  0  0
 20 24  1  0  0  0  0
 24 28  1  6  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
  3 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03289

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N(CC(O)COC1=CC=CC2=C1C=CN2)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O9/c1-10(2)22(31-20-17(26)15(24)16(25)18(30-20)19(27)28)8-11(23)9-29-14-5-3-4-13-12(14)6-7-21-13/h3-7,10-11,15-18,20-21,23-26H,8-9H2,1-2H3,(H,27,28)/t11?,15-,16-,17+,18-,20?/m0/s1

> <INCHI_KEY>
HFEZIAYQMKKKEQ-LTWRKDPWSA-N

> <FORMULA>
C20H28N2O9

> <MOLECULAR_WEIGHT>
440.449

> <EXACT_MASS>
440.17948049

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996477071110165

> <JCHEM_AVERAGE_POLARIZABILITY>
43.793845828885374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-({[2-hydroxy-3-(1H-indol-4-yloxy)propyl](propan-2-yl)amino}oxy)oxane-2-carboxylic acid

> <JCHEM_LOGP>
-0.4045934810000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.177239903574645

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5567821778789277

> <JCHEM_PKA_STRONGEST_BASIC>
0.7121012300934906

> <JCHEM_POLAR_SURFACE_AREA>
164.94

> <JCHEM_REFRACTIVITY>
105.23839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03289

> <NAME>
Pindolol 3-glucuronide

$$$$