Mrv1909 08212016582D          

 17 16  0  0  0  0            999 V2000
   -3.2151   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -1.0312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  7  8  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
 11 12  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 14  1  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15780

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CNC(=O)CNC(=O)CNC(=O)CS

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O5S/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16)

> <INCHI_KEY>
RXACEEPNTRHYBQ-UHFFFAOYSA-N

> <FORMULA>
C8H13N3O5S

> <MOLECULAR_WEIGHT>
263.27

> <EXACT_MASS>
263.057591705

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.003109212209827

> <JCHEM_AVERAGE_POLARIZABILITY>
24.443613313294367

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-3.312630012

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.44957836699842

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.637330522014564

> <JCHEM_PKA_STRONGEST_BASIC>
-4.213625079914826

> <JCHEM_POLAR_SURFACE_AREA>
124.6

> <JCHEM_REFRACTIVITY>
58.8834

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15780

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mertiatide

> <SYNONYMS>
Mertiatide

$$$$