Mrv0541 02231219432D
18 17 0 0 0 0 999 V2000
20.0895 -10.5683 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.6592 -9.3308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.5157 -10.5683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3736 -11.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.2316 -11.3934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.0882 -10.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9461 -10.1558 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
12.9447 -10.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6592 -10.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3751 -10.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2302 -10.9808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6606 -10.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8026 -10.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.5171 -10.1558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5322 -9.8539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3572 -11.2828 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3736 -10.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2316 -10.5683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
3 11 1 0 0 0 0
4 17 2 0 0 0 0
5 18 2 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
13 14 1 0 0 0 0
14 18 1 0 0 0 0
M END
> <DATABASE_ID>
FDB023172
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCS
> <INCHI_IDENTIFIER>
InChI=1S/C11H22N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h9,14,16,18H,3-7H2,1-2H3,(H,12,15)(H,13,17)
> <INCHI_KEY>
ZNXZGRMVNNHPCA-UHFFFAOYSA-N
> <FORMULA>
C11H22N2O4S
> <MOLECULAR_WEIGHT>
278.368
> <EXACT_MASS>
278.130027892
> <JCHEM_ACCEPTOR_COUNT>
4
> <JCHEM_AVERAGE_POLARIZABILITY>
29.325792366237085
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
5
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,4-dihydroxy-3,3-dimethyl-N-{2-[(2-sulfanylethyl)carbamoyl]ethyl}butanamide
> <ALOGPS_LOGP>
-0.10
> <JCHEM_LOGP>
-1.533281730666666
> <ALOGPS_LOGS>
-2.83
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
12.686866109838594
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.070383475916273
> <JCHEM_PKA_STRONGEST_BASIC>
-1.456863260440663
> <JCHEM_POLAR_SURFACE_AREA>
98.66
> <JCHEM_REFRACTIVITY>
70.70490000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
4.08e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
pantetheine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB023172
> <GENERIC_NAME>
Pantetheine
$$$$