Mrv0541 02231220542D
17 16 0 0 0 0 999 V2000
12.0735 -4.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.7847 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3626 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0735 -3.3718 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
13.4957 -4.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6515 -4.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.2486 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6515 -3.3718 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
14.9596 -4.2084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6707 -4.6266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.6707 -5.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4654 -4.2084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
9.9404 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2294 -3.3718 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5182 -2.9535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9404 -2.1170 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2292 -4.2237 0.0000 C 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
1 4 1 0 0 0 0
2 5 1 0 0 0 0
3 6 1 0 0 0 0
5 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
9 10 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
8 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
M END
> <DATABASE_ID>
MMDBc0047958
> <DATABASE_NAME>
MIME
> <SMILES>
CC(C)C(=O)SCCC(S)CCCCC(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H23NO2S2/c1-9(2)12(15)17-8-7-10(16)5-3-4-6-11(13)14/h9-10,16H,3-8H2,1-2H3,(H2,13,14)
> <INCHI_KEY>
UEFURMXXHJCLJP-UHFFFAOYSA-N
> <FORMULA>
C12H23NO2S2
> <MOLECULAR_WEIGHT>
277.447
> <EXACT_MASS>
277.117020365
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
32.12260650241717
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-[(2-methylpropanoyl)sulfanyl]-6-sulfanyloctanamide
> <ALOGPS_LOGP>
3.05
> <JCHEM_LOGP>
2.4799902043333333
> <ALOGPS_LOGS>
-4.25
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
16.640445216657476
> <JCHEM_PKA_STRONGEST_ACIDIC>
10.059200810345372
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5791100055119881
> <JCHEM_POLAR_SURFACE_AREA>
60.160000000000004
> <JCHEM_REFRACTIVITY>
76.42800000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.57e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-[(2-methylpropanoyl)sulfanyl]-6-sulfanyloctanamide
> <JCHEM_VEBER_RULE>
0
$$$$