Mrv1652305271900072D
11 10 0 0 1 0 999 V2000
4.6184 2.6664 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9039 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
2.4750 1.4289 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.0164 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8875 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 6 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 2 0 0 0 0
2 9 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
M END
> <DATABASE_ID>
FDB031160
> <DATABASE_NAME>
foodb
> <SMILES>
N[C@@H](CSS(O)(=O)=O)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
> <INCHI_KEY>
NOKPBJYHPHHWAN-REOHCLBHSA-N
> <FORMULA>
C3H7NO5S2
> <MOLECULAR_WEIGHT>
201.221
> <EXACT_MASS>
200.976563719
> <JCHEM_ACCEPTOR_COUNT>
6
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
16.764815744272703
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R)-2-amino-3-(sulfosulfanyl)propanoic acid
> <ALOGPS_LOGP>
-2.33
> <JCHEM_LOGP>
-2.348351581435501
> <ALOGPS_LOGS>
-0.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
1.1699046078189745
> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8719924638681862
> <JCHEM_PKA_STRONGEST_BASIC>
8.989135848858341
> <JCHEM_POLAR_SURFACE_AREA>
117.69
> <JCHEM_REFRACTIVITY>
38.642100000000006
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.38e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
S-sulphocysteine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB031160
> <GENERIC_NAME>
S-sulfo-L-cysteine
$$$$