9570438
  -OEChem-09102016273D

 35 36  0     0  0  0  0  0  0999 V2000
   -7.7881    2.6112   -0.0005 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5295    1.1024   -0.0050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279   -1.0475    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2637   -2.0896    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0806   -0.8644    0.0021 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925   -0.7700    0.0031 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -3.1621    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -0.4080   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    0.5065    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7770   -0.8464   -0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1530    0.9422    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5899    1.7939    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -0.6007   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    0.0913   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    1.8799    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5140    1.4544    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9725    1.9788    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928   -0.4157   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8239    0.8741   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3725   -1.3992   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    0.3122    0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -1.9430    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0198   -1.9053   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1277    1.3005    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    2.6621    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -1.6155   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8401   -0.2548   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9406    2.9389    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3722    2.9896    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9445   -1.2858   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762   -2.4630   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    1.2260    0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6436   -3.0328   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7688   -3.2187    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -4.0351    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4 22  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 17 19  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11542

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(\C=N\NC(=N)N\N=C\C2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Cl2N5/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12/h1-10H,(H3,18,21,22)/b19-9+,20-10+

> <INCHI_KEY>
MOOFYEJFXBSZGE-LQGKIZFRSA-N

> <FORMULA>
C15H13Cl2N5

> <MOLECULAR_WEIGHT>
334.2

> <EXACT_MASS>
333.0548008

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009560839884644201

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90639665563408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N'-bis[(E)-[(4-chlorophenyl)methylidene]amino]guanidine

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
4.379414271

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.782240482080468

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.710773421017047

> <JCHEM_PKA_STRONGEST_BASIC>
4.985131777710633

> <JCHEM_POLAR_SURFACE_AREA>
72.63

> <JCHEM_REFRACTIVITY>
122.65220000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$