Mrv0541 02241214392D
11 10 0 0 0 0 999 V2000
1.6776 -0.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 -0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 -0.8386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9911 0.8386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6776 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6776 -0.4573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 0.8386 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0674 0.3810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 0.7623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 0.4573 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.3047 -0.3047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
4 5 2 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
M END
> <DATABASE_ID>
FDB000549
> <DATABASE_NAME>
foodb
> <SMILES>
C\C=C/S(=O)CC(N)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H11NO3S/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2-
> <INCHI_KEY>
OKYHUOHBRKWCQJ-IHWYPQMZSA-N
> <FORMULA>
C6H11NO3S
> <MOLECULAR_WEIGHT>
177.221
> <EXACT_MASS>
177.045963913
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
16.8527998402581
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-amino-3-[(1Z)-prop-1-ene-1-sulfinyl]propanoic acid
> <ALOGPS_LOGP>
-1.82
> <JCHEM_LOGP>
-3.5050341615732736
> <ALOGPS_LOGS>
-0.96
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8370753162837814
> <JCHEM_PKA_STRONGEST_BASIC>
8.437867218516812
> <JCHEM_POLAR_SURFACE_AREA>
80.38999999999999
> <JCHEM_REFRACTIVITY>
43.96339999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.96e+01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-amino-3-[(1Z)-prop-1-ene-1-sulfinyl]propanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB000549
> <GENERIC_NAME>
Isoalliin
$$$$