450547
  -OEChem-11172217133D

 22 22  0     0  0  0  0  0  0999 V2000
   -3.3036    1.8699    0.1011 F  -1  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -0.0026    0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0352    0.3401    1.2145 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7917    0.1586   -1.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4186   -0.2952   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -0.1973   -0.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    0.8561   -0.3116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9796   -1.5382   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498    0.7645    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256   -1.6298    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1108   -0.4785    0.3355 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537    0.1525    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3111   -1.1103   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    0.6338   -1.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7787    1.8309   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3782   -2.4426   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -2.5975    0.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1588   -0.5495    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    0.3596    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285    0.4631    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    0.2909   -1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930    0.0289   -1.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  ISO  1   1  18
M  END
> <DATABASE_ID>
DB17128

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HNPHEZIYSZIWHH-RVRFMXCPSA-N/SDF?record_type=3d

> <SMILES>
NC(=N)NCC1=CC([18F])=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9-1

> <INCHI_KEY>
HNPHEZIYSZIWHH-RVRFMXCPSA-N

> <FORMULA>
C8H10FN3

> <MOLECULAR_WEIGHT>
166.19

> <EXACT_MASS>
166.088410001

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.016598935344522

> <JCHEM_AVERAGE_POLARIZABILITY>
16.367188533829513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[3-(¹⁸F)fluorophenyl]methyl}guanidine

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.9079454376666665

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
12.114231962795174

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
55.4624

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[3-(¹⁸F)fluorophenyl]methyl}guanidine

> <JCHEM_VEBER_RULE>
0

$$$$