60778
  -OEChem-08212012583D

 30 29  0     0  0  0  0  0  0999 V2000
   -4.0413   -2.4109   -1.2587 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0027    0.4091   -1.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    1.2072    1.3834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633   -0.9825    1.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -1.8707   -0.4442 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3786   -2.5465    0.4805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0838    2.2320   -0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    0.6798    0.0275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    0.6497   -0.6070 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2354    2.1721   -0.6858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    1.6117    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0981    1.3389   -0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    1.2917    0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   -0.2145   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513   -0.5533    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -1.3587    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688   -1.6552    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497    3.1843   -0.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573    1.7913   -1.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116    2.6212    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    1.5177    1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2581    2.9536    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    0.9307   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0897    0.7814   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    0.1299    0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9794   -0.1486   -0.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4675   -0.7024   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305   -1.9771    0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -2.9962   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1610   -2.8149   -0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15780

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$