Mrv1652310211605122D          

 20 19  0  0  1  0            999 V2000
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7954    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8888    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    0.6039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 12 19  1  6  0  0  0
  7 20  1  6  0  0  0
M  END
> <DATABASE_ID>
DB13107

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CCS(O)(=O)=O)CSSC[C@@H](N)CCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H20N2O6S4/c9-7(1-3-19(11,12)13)5-17-18-6-8(10)2-4-20(14,15)16/h7-8H,1-6,9-10H2,(H,11,12,13)(H,14,15,16)/t7-,8-/m0/s1

> <INCHI_KEY>
HJPXZXVKLGEMGP-YUMQZZPRSA-N

> <FORMULA>
C8H20N2O6S4

> <MOLECULAR_WEIGHT>
368.5

> <EXACT_MASS>
368.020421068

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22529578697036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-amino-4-{[(2S)-2-amino-4-sulfobutyl]disulfanyl}butane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-4.491770747334076

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.6601878175194074

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.2622481400540346

> <JCHEM_PKA_STRONGEST_BASIC>
10.192865987820692

> <JCHEM_POLAR_SURFACE_AREA>
160.78

> <JCHEM_REFRACTIVITY>
81.65579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-amino-4-{[(2S)-2-amino-4-sulfobutyl]disulfanyl}butane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13107

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
QGC-001

$$$$