135565903
  -OEChem-01182119373D

 37 39  0     0  0  0  0  0  0999 V2000
   -5.5806   -0.9020    2.5466 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582    0.9114   -2.6081 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5750    1.5919    0.3532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763    0.2472   -2.3284 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0365   -3.1997   -0.7059 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893   -1.4029   -0.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9733    1.4545    1.4765 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9848    1.9360   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7397    0.1340   -1.2259 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3465   -0.3979   -0.1034 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8115    1.7872    0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364    1.2923    0.3126 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6892    0.2841    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636   -0.1196    1.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -0.2669   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251   -0.3972    1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2852    0.5691    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3871    0.4068   -1.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -0.1507   -0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -0.2542    2.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    0.2794    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8609   -0.5489   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    0.7629    0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -1.4811   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4972    0.3462    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611   -1.8977   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -0.9840   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    0.4993    3.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7813   -1.2515    2.9096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5390   -0.1388    2.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4309    0.1127    0.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2645   -0.4060   -1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0683   -1.5890    0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9620    1.8056    0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331   -2.2000   -0.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2006   -3.6836   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7013   -0.6689   -0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4  9  1  0  0  0  0
  5 26  1  0  0  0  0
  5 36  1  0  0  0  0
  6 27  1  0  0  0  0
  6 37  1  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 15  1  0  0  0  0
  9 18  2  0  0  0  0
 10 17  1  0  0  0  0
 10 21  2  0  0  0  0
 11 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 24 26  2  0  0  0  0
 24 35  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  4   4  -1   7  -1   9   1  12   1
M  END
> <DATABASE_ID>
DB11632

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ASOADIZOVZTJSR-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=C(C2=NOC(=N2)C2=CC(=C(O)C(O)=C2)[N+]([O-])=O)C(Cl)=[N+]([O-])C(C)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H10Cl2N4O6/c1-5-10(13(17)20(24)6(2)11(5)16)14-18-15(27-19-14)7-3-8(21(25)26)12(23)9(22)4-7/h3-4,22-23H,1-2H3

> <INCHI_KEY>
ASOADIZOVZTJSR-UHFFFAOYSA-N

> <FORMULA>
C15H10Cl2N4O6

> <MOLECULAR_WEIGHT>
413.17

> <EXACT_MASS>
411.9977395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8844936775453301

> <JCHEM_AVERAGE_POLARIZABILITY>
37.41544432849081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dichloro-3-[5-(3,4-dihydroxy-5-nitrophenyl)-1,2,4-oxadiazol-3-yl]-4,6-dimethylpyridin-1-ium-1-olate

> <JCHEM_LOGP>
3.0517145060000006

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.234575442479182

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.118498235170818

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4679979740521924

> <JCHEM_POLAR_SURFACE_AREA>
149.46

> <JCHEM_REFRACTIVITY>
118.11739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$