Mrv0541 05061311412D
10 10 0 0 0 0 999 V2000
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8843 0.8843 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2822 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 2.3518 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4974 0.3323 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -0.1553 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
6 2 1 0 0 0 0
6 3 1 0 0 0 0
6 5 1 0 0 0 0
7 4 2 0 0 0 0
8 4 1 0 0 0 0
9 5 2 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
M END
> <DATABASE_ID>
FDB019904
> <DATABASE_NAME>
foodb
> <SMILES>
OC(=O)C1CSCN1N=O
> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O3S/c7-4(8)3-1-10-2-6(3)5-9/h3H,1-2H2,(H,7,8)
> <INCHI_KEY>
LGLMHMRNPVACGS-UHFFFAOYSA-N
> <FORMULA>
C4H6N2O3S
> <MOLECULAR_WEIGHT>
162.167
> <EXACT_MASS>
162.009912758
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
13.86127276095403
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-nitroso-1,3-thiazolidine-4-carboxylic acid
> <ALOGPS_LOGP>
-0.70
> <JCHEM_LOGP>
-0.15858768449878693
> <ALOGPS_LOGS>
-1.07
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5022273664035883
> <JCHEM_PKA_STRONGEST_BASIC>
2.419889769998708
> <JCHEM_POLAR_SURFACE_AREA>
69.97
> <JCHEM_REFRACTIVITY>
36.181200000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.37e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-nitroso-1,3-thiazolidine-4-carboxylic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB019904
> <GENERIC_NAME>
N-Nitrosothiazolidine-4-carboxylic acid
$$$$