27648
  -OEChem-03241819123D

 33 33  0     1  0  0  0  0  0999 V2000
    1.2188   -1.9928    2.3561 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161    1.2572   -2.5702 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332    2.0006   -0.2856 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9494    2.4844    0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642   -2.7726   -0.8337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0073    0.6361    1.8938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5672   -0.8550   -0.0836 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8825   -0.2490    1.7901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5845   -0.2811    0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4867    0.6887   -0.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7446   -0.2042   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1492    0.0218   -1.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520   -2.0677   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    1.2359    0.9315 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -0.5526    0.8511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9731    0.7123   -1.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988    0.0710    0.8214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204    1.3358   -1.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -2.4841   -1.6767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    1.0153   -0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1293    0.2302    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1868   -1.1029    1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    1.5659   -0.2856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6936    0.7703   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -0.5285   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.6937   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422    2.0724   -1.8916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3247   -2.6258   -1.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904   -1.7752   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842   -3.4506   -2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -0.9336    2.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    0.2068    1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6381    2.8308    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09403

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CN(C(C)=O)C1=C(I)C=C(I)C(N)=C1I)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13I3N2O3/c1-5(12(19)20)4-17(6(2)18)11-8(14)3-7(13)10(16)9(11)15/h3,5H,4,16H2,1-2H3,(H,19,20)

> <INCHI_KEY>
GSVQIUGOUKJHRC-UHFFFAOYSA-N

> <FORMULA>
C12H13I3N2O3

> <MOLECULAR_WEIGHT>
613.96

> <EXACT_MASS>
613.80603

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
39.937087694219784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[N-(3-amino-2,4,6-triiodophenyl)acetamido]-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.9922528486730964

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.711646607721462

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.740499532530829

> <JCHEM_PKA_STRONGEST_BASIC>
1.5826160165531684

> <JCHEM_POLAR_SURFACE_AREA>
83.63000000000001

> <JCHEM_REFRACTIVITY>
104.18330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iocetamic acid

> <JCHEM_VEBER_RULE>
0

$$$$