ADB
  Mrv0541 02241213222D          

 25 27  0  0  0  0            999 V2000
   -1.6217   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -1.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -1.8802    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -1.8802    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    0.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    1.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    0.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -1.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -1.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    3.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    3.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    3.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  3  0  0  0  0
M  END
> <DATABASE_ID>
DB07343

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(OC2=C(Cl)C=CC=C2Cl)=NC(NC2=CC=C(C=C2)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)

> <INCHI_KEY>
NFNNMVVXXITVGD-UHFFFAOYSA-N

> <FORMULA>
C16H10Cl2N6O

> <MOLECULAR_WEIGHT>
373.196

> <EXACT_MASS>
372.029314386

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0003359594082322977

> <JCHEM_AVERAGE_POLARIZABILITY>
35.363189062889006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
5.0675626283333335

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.037982788329376

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.404995812963598

> <JCHEM_PKA_STRONGEST_BASIC>
3.914887034546212

> <JCHEM_POLAR_SURFACE_AREA>
109.74000000000001

> <JCHEM_REFRACTIVITY>
97.11820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07343

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE

$$$$