SB4
  Mrv0541 02231217372D          

 25 28  0  0  0  0            999 V2000
    0.2973    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2973    2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    2.6640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    2.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    1.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    1.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499   -2.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0350   -3.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8555   -3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1910   -2.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7061   -1.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1144   -1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3404   -3.7503    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    0.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4403   -0.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0534   -0.5930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8380   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0095    0.4689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3964    1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511   -0.8901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    0.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4243   -1.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5993   -1.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3443   -0.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04338

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=CC(=N1)C1=C(N=CN1C1CCNCC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19FN6/c19-13-3-1-12(2-4-13)16-17(15-7-10-22-18(20)24-15)25(11-23-16)14-5-8-21-9-6-14/h1-4,7,10-11,14,21H,5-6,8-9H2,(H2,20,22,24)

> <INCHI_KEY>
VSPFURGQAYMVAN-UHFFFAOYSA-N

> <FORMULA>
C18H19FN6

> <MOLECULAR_WEIGHT>
338.3821

> <EXACT_MASS>
338.165522843

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.008036588802997

> <JCHEM_AVERAGE_POLARIZABILITY>
35.00287901932226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.777414191666666

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.377471931108875

> <JCHEM_PKA_STRONGEST_BASIC>
10.127396766353815

> <JCHEM_POLAR_SURFACE_AREA>
81.64999999999999

> <JCHEM_REFRACTIVITY>
94.99889999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04338

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02849

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SB220025

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