10060509
  -OEChem-10061700213D

 23 23  0     0  0  0  0  0  0999 V2000
    1.3051   -2.7395    0.3402 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    2.7201    0.4570 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.4840    0.1490   -1.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110   -0.0218    0.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -0.0482    0.9938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -0.0040   -1.0893 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5354   -0.0620    0.7966 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -0.0077    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -1.2051    0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    1.2103    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -1.1845   -0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    1.2307   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    0.0334   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545   -0.0301    0.9317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2542   -0.0408    0.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441   -2.1083   -0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    2.1711   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537    0.0495   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0096   -0.0549    2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4274    0.0621   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3463   -0.0566    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011   -0.0877    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4070   -0.4617   -2.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13410

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=N)N\N=C\C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C8H8Cl2N4O/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14-15/h1-4,15H,(H3,11,13,14)/b12-4+

> <INCHI_KEY>
QKIQJNNDIWGVEH-UUILKARUSA-N

> <FORMULA>
C8H8Cl2N4O

> <MOLECULAR_WEIGHT>
247.08

> <EXACT_MASS>
246.0075163

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
22.35877958902029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(E)-[(2,6-dichlorophenyl)methylidene]amino]-N-hydroxyguanidine

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.2369839103333335

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.792689555498448

> <JCHEM_PKA_STRONGEST_BASIC>
6.254576115093447

> <JCHEM_POLAR_SURFACE_AREA>
80.5

> <JCHEM_REFRACTIVITY>
91.3177

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guanoxabenz

> <JCHEM_VEBER_RULE>
0

$$$$