Mrv1909 01102020242D          

 24 27  0  0  0  0            999 V2000
    2.8478   -1.9193    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322   -0.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6322    0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    0.2107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    2.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    0.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4182    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -0.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358    1.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478   -0.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8478    0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721   -2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9682   -0.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9194    0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6834    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333   -1.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351    1.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0992    2.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06457

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(CN2C(NC3CCNCC3)=NC3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21FN4/c20-15-7-5-14(6-8-15)13-24-18-4-2-1-3-17(18)23-19(24)22-16-9-11-21-12-10-16/h1-8,16,21H,9-13H2,(H,22,23)

> <INCHI_KEY>
SFOVDSLXFUGAIV-UHFFFAOYSA-N

> <FORMULA>
C19H21FN4

> <MOLECULAR_WEIGHT>
324.403

> <EXACT_MASS>
324.175024855

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.21569584717943

> <JCHEM_AVERAGE_POLARIZABILITY>
35.376706509376746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-fluorophenyl)methyl]-N-(piperidin-4-yl)-1H-1,3-benzodiazol-2-amine

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
3.1511414403333324

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.979895212556183

> <JCHEM_POLAR_SURFACE_AREA>
41.88

> <JCHEM_REFRACTIVITY>
94.5177

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[2-(2,4-dimethylphenoxy)phenyl]-1,3-thiazol-2-yl}-1,3-diazinan-2-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06457

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tecastemizole

> <SYNONYMS>
Norastemizole; Tecastemizole

$$$$