Mrv1909 01192100192D          

 31 33  0  0  0  0            999 V2000
    1.6135   -0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9122   -3.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2779   -1.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4273   -2.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4574   -1.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7628   -2.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1219   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -0.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833   -2.0260    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6985   -2.3710    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2274   -0.0790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524   -0.8636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -2.9522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    2.8808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    2.8808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    3.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -3.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688    3.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833    2.4683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -0.0790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9889    3.7058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    4.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    4.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7034    3.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  2  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  8  2  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 14  2  0  0  0  0
 20  6  1  0  0  0  0
 20 13  2  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 12  1  0  0  0  0
 24 20  2  0  0  0  0
 25 21  2  0  0  0  0
 26 21  2  0  0  0  0
 27 15  1  0  0  0  0
 27 19  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03236

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C2=NOC(=N2)C2=CC(=C(O)C(OS(O)(=O)=O)=C2)N(=O)=O)C(Cl)=N(=O)C(C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H10Cl2N4O9S/c1-5-10(13(17)20(23)6(2)11(5)16)14-18-15(29-19-14)7-3-8(21(24)25)12(22)9(4-7)30-31(26,27)28/h3-4,22H,1-2H3,(H,26,27,28)

> <INCHI_KEY>
AMFNGRLQRNCIRR-UHFFFAOYSA-N

> <FORMULA>
C15H10Cl2N4O9S

> <MOLECULAR_WEIGHT>
493.22

> <EXACT_MASS>
491.9545545

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8306878019128685

> <JCHEM_AVERAGE_POLARIZABILITY>
42.50487721433982

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{5-[3-(2,5-dichloro-4,6-dimethyl-1-oxo-1lambda5-pyridin-3-yl)-1,2,4-oxadiazol-5-yl]-2-hydroxy-3-nitrophenyl}oxidanesulfonic acid

> <JCHEM_LOGP>
1.275624888171044

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.309250413458782

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.0268796522767087

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4244327533343635

> <JCHEM_POLAR_SURFACE_AREA>
194.02999999999994

> <JCHEM_REFRACTIVITY>
129.73629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03236

> <NAME>
BIA 9-1103

> <UNII>
WD9VN5432E

$$$$