3752
  -OEChem-10051722583D

 23 24  0     0  0  0  0  0  0999 V2000
   -0.4978    2.8295   -0.0045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9894   -2.3418    0.0041 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2001   -0.1165   -1.1997 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998   -0.1116    1.1999 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -0.3436    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2340   -0.3459   -2.3440 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2332   -0.3361    2.3454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298    0.1122   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -0.0488   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.3720   -0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6213   -1.0364    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -0.9253    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195    1.4829   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    0.3342   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   -0.2647   -1.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5322   -0.2600    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574   -2.0212    0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    2.4567   -0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6931    0.4359   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2383   -0.4584   -2.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235   -0.2917   -3.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2376   -0.4474    2.3366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7226   -0.2771    3.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  2  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13056

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H7Cl2N5/c10-4-1-2-6(11)5(3-4)7-14-8(12)16-9(13)15-7/h1-3H,(H4,12,13,14,15,16)

> <INCHI_KEY>
ATCGGEJZONJOCL-UHFFFAOYSA-N

> <FORMULA>
C9H7Cl2N5

> <MOLECULAR_WEIGHT>
256.09

> <EXACT_MASS>
255.0078506

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
23.561642171540175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(2,5-dichlorophenyl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.9731766073333326

> <ALOGPS_LOGS>
-2.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.90639277379491

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.573969217581965

> <JCHEM_PKA_STRONGEST_BASIC>
5.322075058268771

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
76.83509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',5'-dichlorobenzoguanamine

> <JCHEM_VEBER_RULE>
0

$$$$