136238581
  -OEChem-01182119343D

 39 41  0     0  0  0  0  0  0999 V2000
   -5.9187    0.4762   -2.4643 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9630   -0.0977    2.9250 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0724   -1.9883    0.2653 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9997   -2.2055    0.2094 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    0.3950    0.0084 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    3.1930    0.9318 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2492    3.0347   -1.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    0.1394    0.1264 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695    0.4544    1.4152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3275   -2.0279    0.2896 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    2.5392   -0.1184 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0192   -0.2853    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7092   -0.1469   -1.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247   -0.3965    0.1261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573   -0.7358    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4102   -0.6759    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0287    0.2919   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731    0.9205    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7443   -1.4435    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079    0.5768    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    1.1903   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1123   -1.1737    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6884    0.0254    1.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5606    0.1433    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -0.4691   -2.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0215    1.0531    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034   -2.7870   -1.0288 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    1.7428   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258   -2.4803    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5120   -1.3356   -2.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0926    0.3859   -2.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673   -0.7039   -2.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7108    0.3061   -0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3062    1.2265    1.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1485    1.9999   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0715    1.3479   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8927   -2.0418   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416   -3.2168   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1174   -3.5870   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 27  1  0  0  0  0
  5 24  1  0  0  0  0
  5 36  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 20  1  0  0  0  0
  9 23  2  0  0  0  0
 10 15  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 28  1  0  0  0  0
 19 22  2  0  0  0  0
 19 29  1  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  0  0  0  0
 26 35  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  CHG  2   6  -1  11   1
M  END
> <DATABASE_ID>
DBMET03240

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=CC(=C1O)N(=O)=O)C1=NC(=NO1)C1=C(C)C(Cl)=C(C)N=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C16H12Cl2N4O5/c1-6-11(14(18)19-7(2)12(6)17)15-20-16(27-21-15)8-4-9(22(24)25)13(23)10(5-8)26-3/h4-5,23H,1-3H3

> <INCHI_KEY>
AGMWEOLWLPKJFM-UHFFFAOYSA-N

> <FORMULA>
C16H12Cl2N4O5

> <MOLECULAR_WEIGHT>
411.2

> <EXACT_MASS>
410.0184749

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8981173040285066

> <JCHEM_AVERAGE_POLARIZABILITY>
38.462766434191366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(2,5-dichloro-4,6-dimethylpyridin-3-yl)-1,2,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenol

> <JCHEM_LOGP>
4.569220677333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.054765607500856

> <JCHEM_PKA_STRONGEST_BASIC>
1.291482969216036

> <JCHEM_POLAR_SURFACE_AREA>
127.08999999999999

> <JCHEM_REFRACTIVITY>
121.10230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$