60860
  -OEChem-10051720503D

 22 22  0     0  0  0  0  0  0999 V2000
   -3.8502    2.2131   -0.0698 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.9179    0.1290   -0.4052 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0541    0.5119   -1.2084 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8438    0.1397    1.0305 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3662   -0.3396    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -0.1540    0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285    0.7564    0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -1.6104    0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5648    0.5815   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1767   -1.7853   -0.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0390   -0.6893   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1865    0.2469   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    0.6657    1.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -1.0606    1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.7443    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -2.4722    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457   -2.7747   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0766   -0.8480   -0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187    0.6181   -2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0516    0.6075   -1.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.2520    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -0.0491    1.8989 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  END
> <DATABASE_ID>
DB06704

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(N)=NCC1=CC(I)=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)

> <INCHI_KEY>
PDWUPXJEEYOOTR-UHFFFAOYSA-N

> <FORMULA>
C8H10IN3

> <MOLECULAR_WEIGHT>
275.0896

> <EXACT_MASS>
274.991940755

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999464055846091

> <JCHEM_AVERAGE_POLARIZABILITY>
21.92774033036301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N''-[(3-iodophenyl)methyl]guanidine

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
1.6402546463333332

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
11.270847308527944

> <JCHEM_POLAR_SURFACE_AREA>
64.39999999999999

> <JCHEM_REFRACTIVITY>
58.31569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$