ZZ4
  Mrv0541 02241214192D          

 23 25  0  0  0  0            999 V2000
    0.7733    3.0302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    0.5552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -0.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -1.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022   -1.9198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557   -0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -0.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846   -0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991   -0.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7991    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0846    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08787

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=C(C=N1)\N=N\C1=CC=CC=C1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+

> <INCHI_KEY>
UNJMNJFPEVJCQK-GHVJWSGMSA-N

> <FORMULA>
C16H11Cl2N5

> <MOLECULAR_WEIGHT>
344.198

> <EXACT_MASS>
343.039150791

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00021979671672443522

> <JCHEM_AVERAGE_POLARIZABILITY>
33.801698088381926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,4-dichlorophenyl)-5-[(1E)-2-phenyldiazen-1-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
5.546654237666666

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.095376525650824

> <JCHEM_PKA_STRONGEST_BASIC>
3.3521012895074973

> <JCHEM_POLAR_SURFACE_AREA>
76.52

> <JCHEM_REFRACTIVITY>
96.06150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08787

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine

$$$$