Mrv1909 01072022372D          

 19 18  0  0  0  0            999 V2000
    0.5786    0.6682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076    1.4932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647    1.9057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    2.7307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    0.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -0.9817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -2.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -2.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5786    1.4932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1357    1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -0.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2931    1.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    1.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502   -1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5647   -2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -1.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1357   -2.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071   -1.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04489

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=NCCS[C@@H](CC(O)=O)C(O)=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C7H13N3O4S/c8-7(9)10-1-2-15-4(6(13)14)3-5(11)12/h4H,1-3H2,(H,11,12)(H,13,14)(H4,8,9,10)/t4-/m0/s1

> <INCHI_KEY>
VKVCLXDFOQQABP-BYPYZUCNSA-N

> <FORMULA>
C7H13N3O4S

> <MOLECULAR_WEIGHT>
235.261

> <EXACT_MASS>
235.062676609

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9501183351859968

> <JCHEM_AVERAGE_POLARIZABILITY>
22.842231033611462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-({2-[(diaminomethylidene)amino]ethyl}sulfanyl)butanedioic acid

> <ALOGPS_LOGP>
-0.96

> <JCHEM_LOGP>
-2.9083001289529937

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.263501410113828

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6113553356886516

> <JCHEM_PKA_STRONGEST_BASIC>
11.646966087225032

> <JCHEM_POLAR_SURFACE_AREA>
139.0

> <JCHEM_REFRACTIVITY>
54.22800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(E)-N''-(4-chlorophenyl)-N-hydroxyguanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04489

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01581

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanidinoethylmercaptosuccinic acid

> <SYNONYMS>
GEMSA

$$$$