Mrv0541 02231220532D
20 19 0 0 0 0 999 V2000
11.6076 -11.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3202 -11.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8915 -11.6185 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.0329 -11.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7454 -11.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4617 -11.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.1742 -11.6185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8834 -11.1984 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1707 -12.4446 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.6081 -10.3962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8820 -9.9762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1710 -10.3862 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.4752 -9.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7607 -10.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0461 -9.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3316 -10.3960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6170 -9.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9025 -10.3960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4756 -9.1585 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6170 -9.1586 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
1 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
13 19 2 0 0 0 0
17 20 2 0 0 0 0
M END
> <DATABASE_ID>
FDB024108
> <DATABASE_NAME>
foodb
> <SMILES>
NC(=O)CCCCC(S)CCSC(=O)CCCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C13H23NO4S2/c14-11(15)5-2-1-4-10(19)8-9-20-13(18)7-3-6-12(16)17/h10,19H,1-9H2,(H2,14,15)(H,16,17)
> <INCHI_KEY>
PWTIHZUSTBSVGF-UHFFFAOYSA-N
> <FORMULA>
C13H23NO4S2
> <MOLECULAR_WEIGHT>
321.456
> <EXACT_MASS>
321.106849609
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
35.27170272687727
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
5-[(7-carbamoyl-3-sulfanylheptyl)sulfanyl]-5-oxopentanoic acid
> <ALOGPS_LOGP>
2.36
> <JCHEM_LOGP>
1.5058994909999999
> <ALOGPS_LOGS>
-3.87
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
10.059201348092051
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.141973953441258
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5791181618545472
> <JCHEM_POLAR_SURFACE_AREA>
97.46000000000001
> <JCHEM_REFRACTIVITY>
82.72089999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.29e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
S(8)-glutaryldihydrolipoamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB024108
> <GENERIC_NAME>
S-Glutaryldihydrolipoamide
$$$$