135326
  -OEChem-12011715183D

 22 22  0     0  0  0  0  0  0999 V2000
   -3.7876    2.2686    0.0894 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9251    0.0361    0.4159 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0509    0.4820    1.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8211    0.2557   -1.0426 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3680   -0.3670   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -0.2131   -0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024    0.7501   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8752   -1.6287   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440    0.6052    0.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -1.7735    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0510   -0.6566    0.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1809    0.2411    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3973   -1.1210   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1529    0.6113   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986    1.7309   -0.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2351   -2.5066   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -2.7560    0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0930   -0.7919    0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7272    0.5028    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0385    0.6449    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8184    0.4297   -1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    0.0917   -1.9144 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   1 123
M  END
> <DATABASE_ID>
DBSALT002469

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)NCC1=CC([123I])=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-IUAIQHPESA-N

> <FORMULA>
C8H10IN3

> <MOLECULAR_WEIGHT>
271.095

> <EXACT_MASS>
270.993070278

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
21.728185049302596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[3-(¹²³I)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>
61.9

> <JCHEM_REFRACTIVITY>
68.60849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iobenguane I 123

> <JCHEM_VEBER_RULE>
0

$$$$