71184
  -OEChem-12011715173D

 22 22  0     0  0  0  0  0  0999 V2000
   -3.7874    2.2685    0.0892 I   4  0  0  0  0  0  0  0  0  0  0  0
    1.9248    0.0366    0.4157 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504    0.4832    1.2139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8213    0.2546   -1.0422 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -0.3672   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0668   -0.2139   -0.7491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026    0.7498   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8750   -1.6287   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5439    0.6052    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -1.7733    0.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0508   -0.6563    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1807    0.2414    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976   -1.1223   -1.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1533    0.6099   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7988    1.7304   -0.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2349   -2.5066   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6108   -2.7554    0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0927   -0.7915    0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7263    0.5053    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0379    0.6465    1.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8187    0.4283   -1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    0.0897   -1.9141 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   1 131
M  END
> <DATABASE_ID>
DBSALT002472

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NCC1=CC([131I])=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10IN3/c9-7-3-1-2-6(4-7)5-12-8(10)11/h1-4H,5H2,(H4,10,11,12)/i9+4

> <INCHI_KEY>
PDWUPXJEEYOOTR-JRGAVVOBSA-N

> <FORMULA>
C8H10IN3

> <MOLECULAR_WEIGHT>
279.095

> <EXACT_MASS>
278.993596502

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
21.851336541206326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[3-(¹³¹I)iodophenyl]methyl}guanidine

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6941879796666663

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.746651842565164

> <JCHEM_POLAR_SURFACE_AREA>
61.900000000000006

> <JCHEM_REFRACTIVITY>
68.6085

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metaiodobenzylguanidine

> <JCHEM_VEBER_RULE>
0

$$$$