2140
  -OEChem-02052017533D

 29 29  0     0  0  0  0  0  0999 V2000
    0.0023    3.1550    0.9583 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537   -2.0605    0.0814 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0553   -2.0567    0.0805 I   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -3.4351   -1.4269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -4.0056    0.7733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8996    1.7071   -1.6115 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8978    1.7096   -1.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    1.0595    0.6027 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    1.0568    0.6021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    0.3667    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    0.3653    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.0538    0.6025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.6977    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077   -1.0105    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083   -1.0092    0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -3.1410   -0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1633    1.6651   -0.4141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    1.6618   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4160    2.3099    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    2.3054    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282    1.2139    1.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8540    0.9993    1.5223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9898    1.5856    0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0357    2.6627   -0.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476    3.1604    0.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    2.9674    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981    2.8951   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1115    1.5302    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0026   -4.4029   -1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7 18  2  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00271

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)

> <INCHI_KEY>
YVPYQUNUQOZFHG-UHFFFAOYSA-N

> <FORMULA>
C11H9I3N2O4

> <MOLECULAR_WEIGHT>
613.9136

> <EXACT_MASS>
613.769637046

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000005929566332

> <JCHEM_AVERAGE_POLARIZABILITY>
38.42827169751957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-diacetamido-2,4,6-triiodobenzoic acid

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.8930828936666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.841682571367873

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.167669970099123

> <JCHEM_PKA_STRONGEST_BASIC>
-4.240460823875686

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
103.12769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cephalexin

> <JCHEM_VEBER_RULE>
0

$$$$