595
  -OEChem-07102017183D

 26 25  0     1  0  0  0  0  0999 V2000
   -0.4126   -0.2308    0.9457 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -0.2255   -0.9335 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -1.5942   -1.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471   -1.5935    1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -0.8876    0.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.8862   -1.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    1.6853   -0.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    1.6866    0.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    0.6575   -0.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7276    0.6574    0.3168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7150    1.0301    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    1.0285   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -0.6642   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -0.6634    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    0.6060   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    0.6043    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    1.9981    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    1.1165    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    1.9974   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    1.1168   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    1.4827   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.5884   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357    2.5849    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    1.8067   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   -2.4417   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -2.4404    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <DATABASE_ID>
BMOL0000022

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(CSSCC(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)

> <INCHI_KEY>
LEVWYRKDKASIDU-UHFFFAOYSA-N

> <FORMULA>
C6H12N2O4S2

> <MOLECULAR_WEIGHT>
240.29

> <EXACT_MASS>
240.023849222

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.022477638287695334

> <JCHEM_AVERAGE_POLARIZABILITY>
22.782797923268646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-3-[(2-amino-2-carboxyethyl)disulfanyl]propanoic acid

> <ALOGPS_LOGP>
-3.16

> <JCHEM_LOGP>
-5.897687960059564

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.267408279723485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.556423109190338

> <JCHEM_PKA_STRONGEST_BASIC>
9.342140596747571

> <JCHEM_POLAR_SURFACE_AREA>
126.64

> <JCHEM_REFRACTIVITY>
54.87180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethane

> <JCHEM_VEBER_RULE>
0

$$$$