Mrv1652303202019002D          

 14 13  0  0  0  0            999 V2000
    2.5076    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.2350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5076    1.0025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642   -0.2350    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0787    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221   -0.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    0.1775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4937   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    1.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503    0.1775    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0648   -0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082    0.1775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  1  1  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  1  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 14  8  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00861

> <DATABASE_NAME>
YMDB

> <SMILES>
N[C@@H](CSSC[C@H](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)/t3-,4-/m0/s1

> <INCHI_KEY>
LEVWYRKDKASIDU-IMJSIDKUSA-N

> <FORMULA>
C6H12N2O4S2

> <MOLECULAR_WEIGHT>
240.3

> <EXACT_MASS>
240.023848262

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.772305661239265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(2R)-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>
126.64000000000001

> <JCHEM_REFRACTIVITY>
54.87179999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-cystine

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00861

> <GENERIC_NAME>
Cystine

> <SYNONYMS>
(-)-Cystine; (R-(R*,R*))-3,3'-Dithiobis; [R-(R*,R*)]-3,3'-Dithiobis; 2-amino-3-(2-amino-2-carboxy-ethyl)disulfanyl-propanoate; 2-Amino-3-[(2-amino-2-carboxyethyl)dithio]propanoate; 2-Amino-3-[(2-amino-2-carboxyethyl)dithio]propanoic acid; 3, 3'-Dithiobis(2-aminopropanoic acid); 3,3'-Dithiobis; 3,3'-dithiobis-L-Alanine; 3,3'-Dithiobis(2-aminopropanoic acid); 3,3'-Dithiobis(2-aminopropionic acid); 3,3'-dithiobis[2-amino-[R-(R*,R*)]-Propanoate; 3,3'-dithiobis[2-amino-[R-(R*,R*)]-Propanoic acid; 3,3'-Dithiodialanine; Alanine, 3, 3'-dithiobis-; Alanine, 3,3'-dithiobis-; Alanine, 3,3'-dithiodi-; alpha-Diamino-beta-dithiolactic acid; b,b'-Diamino-b,b'-dicarboxydiethyl disulfide; b,b'-Dithiodialanine; beta,beta'-Diamino-beta,beta'-dicarboxydiethyl disulfide; beta,beta'-Dithiobisalanine; beta,beta'-Dithiodialanine; Bis(b-amino-b-carboxyethyl) disulfide; Bis(b-amino-beta-carboxyethyl) disulfide; Bis(beta-amino-beta-carboxyethyl) disulfide; cistina; Cysteine disulfide; Cystin; Cystine; Cystine acid; Cystine, L-; D(+)-3,3'-Dithiobis(2-aminopropanoate; D(+)-3,3'-Dithiobis(2-aminopropanoic acid; Dicysteine; Gelucystine; Gelucystine (L form); L-(-)-Cystine; L-3,3'-dithiodialanine; l-alpha-diamino-beta-dithiolactic acid; L-Cysteine disulfide; L-Cystin; L-Cystine; l-dicysteine; Nephrin; Oxidized L-cysteine; Propanoic acid, 3, {3'-dithiobis[2-amino-,} {[R-(R*,R*)]-}; Propanoic acid, 3,3'-dithiobis(2-amino-, (R-(R*,R*))-; Zystin

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