Mrv1718006171818132D          

 25 25  0  0  0  0            999 V2000
   -2.8822   -0.0115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    1.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -0.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    1.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.8382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    1.2515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7415   -0.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7234    0.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    0.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3176   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8708   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1588    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295   -1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7415   -0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3061   -0.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0295    0.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 25  2  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 19  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14082

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3O6S/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23)

> <INCHI_KEY>
VDPYMEBVIDZKMD-UHFFFAOYSA-N

> <FORMULA>
C15H17N3O6S

> <MOLECULAR_WEIGHT>
367.38

> <EXACT_MASS>
367.083806453

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
35.465388607267705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-{2-[2-(benzoylsulfanyl)acetamido]acetamido}acetamido)acetic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-1.4178480166666665

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.897627046804242

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6373311855273838

> <JCHEM_PKA_STRONGEST_BASIC>
-4.473121400376109

> <JCHEM_POLAR_SURFACE_AREA>
141.67

> <JCHEM_REFRACTIVITY>
89.02170000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{2-[2-(benzoylsulfanyl)acetamido]acetamido}acetamido)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14082

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Betiatide

> <SYNONYMS>
Betiatida; Betiatide

> <PRODUCTS>
Kit for the Preparation of Technetium Tc99m Mertiatide; TECHNETIUM Tc 99m MERTIATIDE; TechneScan MAG3; Technescan MAG3

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