VX1
  Mrv0541 02241214162D          

 23 26  0  0  0  0            999 V2000
    2.5035    1.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035    0.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179    0.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2179   -0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5035   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890    0.3822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0745   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -1.9352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6240   -1.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1390   -0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3940    0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559    1.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039    1.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    2.5381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0969    1.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8420    0.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3544   -0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600   -0.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08707

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=CC(=N1)C1=CC2=C(ON=C2C=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H11ClN4O/c18-12-4-1-10(2-5-12)16-13-9-11(3-6-15(13)22-23-16)14-7-8-20-17(19)21-14/h1-9H,(H2,19,20,21)

> <INCHI_KEY>
AQVFETGXIRKVAQ-UHFFFAOYSA-N

> <FORMULA>
C17H11ClN4O

> <MOLECULAR_WEIGHT>
322.748

> <EXACT_MASS>
322.062138701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.01132663414503327

> <JCHEM_AVERAGE_POLARIZABILITY>
32.65670593587297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.843814855666667

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.536030117627806

> <JCHEM_PKA_STRONGEST_BASIC>
4.077811336232395

> <JCHEM_POLAR_SURFACE_AREA>
77.83

> <JCHEM_REFRACTIVITY>
89.47160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08707

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(4-chlorophenyl)-2,1-benzisoxazol-5-yl]pyrimidin-2-amine

$$$$