447108
  -OEChem-11261922283D

 50 50  0     1  0  0  0  0  0999 V2000
   -2.4674   -0.7940   -1.7389 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9088    1.0897    1.7895 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4752   -0.4865   -1.1368 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    1.8407    1.7161 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -5.0719    1.8069 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571   -5.8356   -0.1623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.5640   -1.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2777    4.2947   -1.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875    0.0092    1.0794 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    3.2590    0.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440   -5.4796   -1.2965 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7393    1.4209    0.8995 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9157   -3.2084   -0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5283   -2.2630    0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3084    1.9575    1.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -4.6399   -0.1523 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3380   -0.8321    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    2.1691    0.9655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5388    1.8687    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369   -5.2558    0.4619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9026    1.3578   -0.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    4.1384    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837    0.2558   -0.9245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100    2.0290    0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3721   -0.1749   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2983    1.5982    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373    3.6926   -1.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4793    0.4964   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3602    1.5439   -0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126   -3.2040   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8118   -2.8195   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5860   -2.5803    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064   -2.2682    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599    1.8366    2.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4656    3.0323    1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9605   -0.3633    2.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990   -4.6669    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329    1.7798   -0.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    2.9479    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986    3.4582   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754   -5.1000   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005   -6.4105   -0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7488    4.1858    0.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8663    5.1268   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884    2.8885    1.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -1.0307   -1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1605    2.1204    0.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4825    0.1612   -0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -5.4600    2.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    2.2952   -2.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 20  1  0  0  0  0
  5 49  1  0  0  0  0
  6 20  2  0  0  0  0
  7 27  1  0  0  0  0
  7 50  1  0  0  0  0
  8 27  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 36  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 40  1  0  0  0  0
 11 16  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03597

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])[C@@H](CCC(=O)N([H])[C@@H](CSCC1=CC=CC=C1I)C(=O)N([H])CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H22IN3O6S/c18-11-4-2-1-3-10(11)8-28-9-13(16(25)20-7-15(23)24)21-14(22)6-5-12(19)17(26)27/h1-4,12-13H,5-9,19H2,(H,20,25)(H,21,22)(H,23,24)(H,26,27)/t12-,13-/m0/s1

> <INCHI_KEY>
QFYJAEOZTBVJQM-STQMWFEESA-N

> <FORMULA>
C17H22IN3O6S

> <MOLECULAR_WEIGHT>
523.343

> <EXACT_MASS>
523.027399561

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
45.406003491518774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1R)-1-[(carboxymethyl)carbamoyl]-2-{[(2-iodophenyl)methyl]sulfanyl}ethyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-2.39

> <JCHEM_LOGP>
-1.9649869588198885

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.600537073408139

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8061932468526571

> <JCHEM_PKA_STRONGEST_BASIC>
9.31110132415732

> <JCHEM_POLAR_SURFACE_AREA>
158.82000000000002

> <JCHEM_REFRACTIVITY>
111.79019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S)-2-{[(3S)-1-{[1,1'-biphenyl]-4-ylmethyl}-2-oxoazepan-3-yl]carbamoyl}-2-acetamidoethyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$