Mrv1652305221920212D          

 14 13  0  0  0  0            999 V2000
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6336   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0638   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  2  0  0  0  0
 12  6  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB012563

> <DATABASE_NAME>
foodb

> <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>
240.3

> <EXACT_MASS>
240.023848262

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <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_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.267408279723485

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5564231091903382

> <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>
cystine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB012563

> <GENERIC_NAME>
L-Cystine

$$$$