SB5
  Mrv0541 02231217192D          

 23 26  0  0  0  0            999 V2000
    2.2184    3.0358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0624    2.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829    2.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678    1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    0.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    0.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    0.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7701    1.5057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    1.2086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5439    0.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    0.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    2.5676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170   -0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692   -0.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8762    0.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2887   -0.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367   -1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7315   -2.2084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3190   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03980

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC(=CC=N1)C1=C(N=CN1CC1CC1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16FN5/c18-13-5-3-12(4-6-13)15-16(14-7-8-20-17(19)22-14)23(10-21-15)9-11-1-2-11/h3-8,10-11H,1-2,9H2,(H2,19,20,22)

> <INCHI_KEY>
DFEYXQGDDCDXJK-UHFFFAOYSA-N

> <FORMULA>
C17H16FN5

> <MOLECULAR_WEIGHT>
309.3408

> <EXACT_MASS>
309.138973742

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.009325443617414827

> <JCHEM_AVERAGE_POLARIZABILITY>
31.632012619489053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.9142332753333338

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.378303077575843

> <JCHEM_PKA_STRONGEST_BASIC>
4.576694857981439

> <JCHEM_POLAR_SURFACE_AREA>
69.62

> <JCHEM_REFRACTIVITY>
86.78450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03980

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02850

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(Fluorophenyl)-1-Cyclopropylmethyl-5-(2-Amino-4-Pyrimidinyl)Imidazole

$$$$