9571044
  -OEChem-10061700193D

 31 32  0     0  0  0  0  0  0999 V2000
   -5.1931   -1.1885    0.0070 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9994   -0.1629   -0.0187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3385   -1.9525    0.0328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4443    0.8922   -0.0515 O   0  5  0  0  0  0  0  0  0  0  0  0
   -8.0773   -1.2764   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -1.0777   -0.0160 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5295   -2.2786   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646    0.1689    0.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6491   -0.0885   -0.0372 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1087   -1.1531   -0.0205 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1981   -0.3137    0.0517 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658   -0.1400    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615    1.0738   -0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1823    1.1733    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2665    0.1454   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5960    1.3487   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4184    2.0452   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    0.0164   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550    1.3568   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -0.7334    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416    1.2710   -0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.2691    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7115    0.6045    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4861    2.0011    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0841    2.3154   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2671    3.1157    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6451    1.7904    0.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6927    2.3013   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330   -0.7776    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5817    1.1764    0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4618    1.6816    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 20  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 23  2  0  0  0  0
 12 14  2  0  0  0  0
 12 20  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 16 25  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 27  1  0  0  0  0
 21 22  2  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 31  1  0  0  0  0
M  CHG  4   4  -1   6  -1   9   1  10   1
M  END
> <DATABASE_ID>
DB13325

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+](=O)C1=CC=C(O1)\C=C\C=N\NC(=O)C1=CC=C(S1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8N4O6S/c17-12(9-4-6-11(23-9)16(20)21)14-13-7-1-2-8-3-5-10(22-8)15(18)19/h1-7H,(H,14,17)/b2-1+,13-7+

> <INCHI_KEY>
IDUMOVRJNBNOTR-BIZLIJPVSA-N

> <FORMULA>
C12H8N4O6S

> <MOLECULAR_WEIGHT>
336.28

> <EXACT_MASS>
336.016455168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
29.893002547679636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-nitro-N'-[(1E,2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]thiophene-2-carbohydrazide

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.363239966666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.870157738962774

> <JCHEM_PKA_STRONGEST_BASIC>
0.26603742665203345

> <JCHEM_POLAR_SURFACE_AREA>
140.88000000000002

> <JCHEM_REFRACTIVITY>
78.06299999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nifurzide

> <JCHEM_VEBER_RULE>
0

$$$$