446018
  -OEChem-01072017373D

 28 27  0     1  0  0  0  0  0999 V2000
    0.1383   -1.2860   -0.4193 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147    1.9672    0.5241 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9436   -0.0374   -0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7417    1.2437   -1.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3139   -0.2891    1.5570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971    0.3008    0.3847 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7281    0.8812    0.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655   -1.0052   -0.5833 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.3953    0.1995 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8776   -1.1592   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -0.1535    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -0.6395   -0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6196    0.9928   -0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1052   -0.4677    0.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7431    0.0471    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5381   -0.3157    1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -2.1790    0.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -1.2437   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    0.8464   -0.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -0.0763    1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -1.6382    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -0.6933   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5375    2.8636    0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7288    0.4211   -0.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4992    1.7031    1.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7091    0.7017    0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667   -1.1020   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6795   -1.7177   -1.0034 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
  2 23  1  0  0  0  0
  3 14  1  0  0  0  0
  3 24  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 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 15  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04489

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$