444737
  -OEChem-11151917273D

 16 17  0     0  0  0  0  0  0999 V2000
   -4.3565   -0.2792    0.0001 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.9521    2.6173   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9041   -1.4666   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5541    0.9474    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -1.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    0.6263    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2047   -1.4518    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2361    0.5901   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519   -0.7814   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    1.3918   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2841   -0.2162    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593   -2.4796   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9270    1.8876    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1658   -2.4652    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1224   -1.0199    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02985

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C2=C(N1)N=C(I)N2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4IN5O/c6-4-8-1-2(9-4)10-5(7)11-3(1)12/h(H4,7,8,9,10,11,12)

> <INCHI_KEY>
SXGFECRAKVVEJT-UHFFFAOYSA-N

> <FORMULA>
C5H4IN5O

> <MOLECULAR_WEIGHT>
277.0226

> <EXACT_MASS>
276.946053195

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
19.310491190510206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-8-iodo-6,7-dihydro-3H-purin-6-one

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.461985644

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.535844872244095

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.060928568583754

> <JCHEM_PKA_STRONGEST_BASIC>
2.613487871096706

> <JCHEM_POLAR_SURFACE_AREA>
96.16

> <JCHEM_REFRACTIVITY>
51.131499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$